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 1vle_1_U 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 G N 0.143 108.955 108.800 0.020 0.000 2.667 2 G HA2 0.726 4.688 3.960 0.003 0.000 0.310 2 G HA3 0.726 4.688 3.960 0.003 0.000 0.310 2 G C -0.729 174.185 174.900 0.024 0.000 1.259 2 G CA -0.400 44.713 45.100 0.023 0.000 1.019 2 G HN 0.017 nan 8.290 nan 0.000 0.496 3 E N -0.847 119.368 120.200 0.024 0.000 2.312 3 E HA 0.356 4.708 4.350 0.003 0.000 0.259 3 E C 0.033 176.654 176.600 0.035 0.000 1.122 3 E CA -0.534 55.882 56.400 0.026 0.000 0.922 3 E CB 1.875 31.587 29.700 0.020 0.000 1.109 3 E HN 0.122 nan 8.360 nan 0.000 0.442 4 V N 1.126 121.068 119.914 0.046 0.000 2.686 4 V HA 0.170 4.292 4.120 0.003 0.000 0.295 4 V C 0.239 176.360 176.094 0.045 0.000 1.055 4 V CA -0.369 61.973 62.300 0.070 0.000 1.050 4 V CB 1.292 33.184 31.823 0.116 0.000 0.984 4 V HN 0.304 nan 8.190 nan 0.000 0.482 5 V N 4.752 124.680 119.914 0.024 0.000 2.638 5 V HA 0.448 4.570 4.120 0.003 0.000 0.306 5 V C 0.042 176.045 176.094 -0.151 0.000 1.052 5 V CA -0.849 61.423 62.300 -0.046 0.000 0.885 5 V CB 1.865 33.671 31.823 -0.029 0.000 0.999 5 V HN 0.845 nan 8.190 nan 0.000 0.424 6 R N 4.564 124.887 120.500 -0.295 0.000 2.216 6 R HA 0.614 4.956 4.340 0.003 0.000 0.332 6 R C -1.119 174.963 176.300 -0.363 0.000 1.056 6 R CA -0.193 55.556 56.100 -0.586 0.000 0.901 6 R CB 0.392 30.201 30.300 -0.820 0.000 1.039 6 R HN 0.669 nan 8.270 nan 0.000 0.456 7 L N 2.162 123.236 121.223 -0.249 0.000 2.298 7 L HA 0.574 4.916 4.340 0.003 0.000 0.268 7 L C 0.266 177.143 176.870 0.012 0.000 1.010 7 L CA -1.007 53.768 54.840 -0.109 0.000 0.812 7 L CB 2.221 44.238 42.059 -0.070 0.000 1.331 7 L HN 0.672 nan 8.230 nan 0.000 0.450 8 T N -1.911 112.654 114.554 0.019 0.000 2.908 8 T HA 0.599 4.951 4.350 0.003 0.000 0.290 8 T C -0.605 174.064 174.700 -0.052 0.000 1.034 8 T CA -0.712 61.424 62.100 0.059 0.000 1.010 8 T CB 2.432 71.349 68.868 0.082 0.000 1.068 8 T HN 0.573 nan 8.240 nan 0.000 0.481 9 N N -0.467 118.172 118.700 -0.102 0.000 3.373 9 N HA 0.508 5.249 4.740 0.003 0.000 0.275 9 N C -1.586 173.791 175.510 -0.222 0.000 1.489 9 N CA -0.406 52.495 53.050 -0.248 0.000 0.872 9 N CB 1.805 39.934 38.487 -0.596 0.000 1.555 9 N HN 0.785 nan 8.380 nan 0.000 0.500 10 S N -1.070 114.474 115.700 -0.260 0.000 2.819 10 S HA 0.879 5.351 4.470 0.003 0.000 0.299 10 S C -1.540 172.972 174.600 -0.147 0.000 1.192 10 S CA 0.268 58.382 58.200 -0.144 0.000 0.847 10 S CB 0.668 63.913 63.200 0.075 0.000 1.224 10 S HN 1.028 nan 8.310 nan 0.000 0.537 11 S N -0.626 114.948 115.700 -0.209 0.000 2.669 11 S HA 0.301 4.773 4.470 0.003 0.000 0.266 11 S C 0.436 174.754 174.600 -0.470 0.000 1.149 11 S CA 0.210 58.315 58.200 -0.160 0.000 0.842 11 S CB 0.205 63.307 63.200 -0.164 0.000 1.160 11 S HN 1.206 nan 8.310 nan 0.000 0.487 12 T N -2.019 112.445 114.554 -0.150 0.000 3.163 12 T HA 0.252 4.604 4.350 0.003 0.000 0.260 12 T C 1.308 176.069 174.700 0.101 0.000 1.156 12 T CA 1.008 63.045 62.100 -0.105 0.000 1.072 12 T CB -0.699 68.331 68.868 0.270 0.000 0.937 12 T HN 1.235 nan 8.240 nan 0.000 0.528 13 G N -0.074 108.761 108.800 0.059 0.000 3.453 13 G HA2 0.568 4.530 3.960 0.003 0.000 0.263 13 G HA3 0.568 4.530 3.960 0.003 0.000 0.263 13 G C 0.584 175.397 174.900 -0.145 0.000 1.060 13 G CA -0.120 44.987 45.100 0.011 0.000 0.793 13 G HN 0.977 nan 8.290 nan 0.000 0.532 14 G N -0.314 108.334 108.800 -0.253 0.000 2.570 14 G HA2 0.075 4.036 3.960 0.003 0.000 0.686 14 G HA3 0.075 4.036 3.960 0.003 0.000 0.686 14 G C -3.337 171.242 174.900 -0.536 0.000 1.257 14 G CA -0.969 43.840 45.100 -0.483 0.000 0.846 14 G HN 0.129 nan 8.290 nan 0.000 0.627 15 P HA 0.515 nan 4.420 nan 0.000 0.272 15 P C 0.134 177.200 177.300 -0.391 0.000 1.223 15 P CA -0.060 62.748 63.100 -0.487 0.000 0.784 15 P CB 1.368 32.743 31.700 -0.542 0.000 0.923 16 V N -1.294 118.455 119.914 -0.274 0.000 3.159 16 V HA 0.568 4.690 4.120 0.003 0.000 0.308 16 V C -1.201 174.821 176.094 -0.120 0.000 1.190 16 V CA -1.068 61.124 62.300 -0.180 0.000 1.037 16 V CB 1.956 33.795 31.823 0.027 0.000 1.060 16 V HN 0.294 nan 8.190 nan 0.000 0.437 17 F N 1.030 120.970 119.950 -0.017 0.000 2.415 17 F HA 0.704 5.233 4.527 0.003 0.000 0.348 17 F C -0.083 175.739 175.800 0.037 0.000 1.119 17 F CA -1.007 56.959 58.000 -0.058 0.000 1.069 17 F CB 2.157 41.122 39.000 -0.058 0.000 1.124 17 F HN 0.368 nan 8.300 nan 0.000 0.472 18 V N 4.930 124.956 119.914 0.186 0.000 2.357 18 V HA 0.189 4.311 4.120 0.003 0.000 0.284 18 V C -0.814 175.309 176.094 0.048 0.000 1.018 18 V CA -0.942 61.480 62.300 0.203 0.000 0.841 18 V CB 0.666 32.634 31.823 0.241 0.000 0.991 18 V HN 0.449 nan 8.190 nan 0.000 0.437 19 Y N 3.771 124.130 120.300 0.098 0.000 2.383 19 Y HA 0.546 5.098 4.550 0.003 0.000 0.344 19 Y C 0.262 176.201 175.900 0.066 0.000 0.986 19 Y CA -0.451 57.682 58.100 0.056 0.000 1.175 19 Y CB 1.346 39.831 38.460 0.041 0.000 1.152 19 Y HN 0.393 nan 8.280 nan 0.000 0.511 20 V N 4.285 124.285 119.914 0.143 0.000 2.628 20 V HA 0.563 4.685 4.120 0.003 0.000 0.306 20 V C -0.536 175.615 176.094 0.095 0.000 1.045 20 V CA -1.369 61.003 62.300 0.119 0.000 0.905 20 V CB 2.097 33.971 31.823 0.086 0.000 0.997 20 V HN 0.639 nan 8.190 nan 0.000 0.436 21 K N 1.999 122.452 120.400 0.088 0.000 2.501 21 K HA 0.354 4.675 4.320 0.003 0.000 0.252 21 K C -0.837 175.796 176.600 0.055 0.000 0.934 21 K CA -0.540 55.786 56.287 0.065 0.000 0.797 21 K CB 1.535 34.071 32.500 0.061 0.000 1.270 21 K HN 0.734 nan 8.250 nan 0.000 0.431 22 D N 3.189 123.616 120.400 0.045 0.000 2.686 22 D HA -0.191 4.451 4.640 0.003 0.000 0.235 22 D C 0.479 176.806 176.300 0.045 0.000 1.160 22 D CA 1.892 55.915 54.000 0.039 0.000 0.645 22 D CB -0.992 39.824 40.800 0.027 0.000 1.039 22 D HN 1.100 nan 8.370 nan 0.000 0.423 23 G N 0.247 109.081 108.800 0.058 0.000 2.203 23 G HA2 -0.356 3.606 3.960 0.003 0.000 0.263 23 G HA3 -0.356 3.606 3.960 0.003 0.000 0.263 23 G C 0.221 175.177 174.900 0.093 0.000 1.012 23 G CA 1.034 46.176 45.100 0.069 0.000 0.749 23 G HN 0.639 nan 8.290 nan 0.000 0.512 24 K N -0.251 120.209 120.400 0.099 0.000 2.464 24 K HA 0.642 4.964 4.320 0.003 0.000 0.253 24 K C 0.126 176.831 176.600 0.176 0.000 0.933 24 K CA -1.270 55.099 56.287 0.138 0.000 0.801 24 K CB 1.241 33.770 32.500 0.048 0.000 1.271 24 K HN 0.092 nan 8.250 nan 0.000 0.430 25 I N 5.781 126.519 120.570 0.281 0.000 2.496 25 I HA 0.054 4.226 4.170 0.003 0.000 0.285 25 I C 1.090 177.338 176.117 0.218 0.000 1.080 25 I CA -0.019 61.427 61.300 0.243 0.000 1.404 25 I CB 0.784 38.915 38.000 0.219 0.000 1.403 25 I HN 0.658 nan 8.210 nan 0.000 0.539 26 I N 5.290 125.970 120.570 0.184 0.000 3.039 26 I HA 0.111 4.283 4.170 0.003 0.000 0.270 26 I C 0.719 176.912 176.117 0.127 0.000 1.150 26 I CA 0.267 61.649 61.300 0.137 0.000 1.448 26 I CB 0.161 38.230 38.000 0.115 0.000 1.197 26 I HN 0.653 nan 8.210 nan 0.000 0.450 27 R N 0.427 121.029 120.500 0.170 0.000 2.690 27 R HA 0.620 4.962 4.340 0.003 0.000 0.269 27 R C -1.719 174.724 176.300 0.239 0.000 1.037 27 R CA -0.797 55.390 56.100 0.144 0.000 0.877 27 R CB 1.382 31.694 30.300 0.019 0.000 1.255 27 R HN -0.133 nan 8.270 nan 0.000 0.467 28 M N 1.717 121.434 119.600 0.195 0.000 2.326 28 M HA 0.455 4.936 4.480 0.003 0.000 0.306 28 M C -0.962 175.446 176.300 0.179 0.000 1.054 28 M CA -0.697 54.738 55.300 0.226 0.000 0.922 28 M CB 2.739 35.447 32.600 0.179 0.000 1.632 28 M HN 0.974 nan 8.290 nan 0.000 0.436 29 T N 0.391 115.071 114.554 0.210 0.000 2.841 29 T HA 0.755 5.107 4.350 0.003 0.000 0.296 29 T C -3.058 171.668 174.700 0.044 0.000 1.166 29 T CA -1.985 60.196 62.100 0.135 0.000 1.007 29 T CB 2.066 71.050 68.868 0.193 0.000 1.253 29 T HN 0.213 nan 8.240 nan 0.000 0.511 30 P HA 0.384 nan 4.420 nan 0.000 0.274 30 P C -0.699 176.467 177.300 -0.223 0.000 1.260 30 P CA -0.584 62.435 63.100 -0.135 0.000 0.793 30 P CB 0.330 31.973 31.700 -0.096 0.000 1.048 31 M N 0.876 120.232 119.600 -0.407 0.000 2.205 31 M HA 0.274 4.756 4.480 0.003 0.000 0.344 31 M C -0.408 175.685 176.300 -0.345 0.000 1.085 31 M CA -0.366 54.562 55.300 -0.620 0.000 1.001 31 M CB 1.085 33.069 32.600 -1.026 0.000 1.626 31 M HN 0.157 nan 8.290 nan 0.000 0.442 32 D N 3.361 123.724 120.400 -0.061 0.000 2.210 32 D HA 0.369 5.010 4.640 0.003 0.000 0.249 32 D C -0.711 175.700 176.300 0.185 0.000 1.078 32 D CA 0.036 54.016 54.000 -0.034 0.000 0.875 32 D CB 1.271 42.116 40.800 0.074 0.000 1.175 32 D HN 0.428 nan 8.370 nan 0.000 0.440 33 F N 0.529 120.475 119.950 -0.007 0.000 2.389 33 F HA 0.062 4.591 4.527 0.003 0.000 0.337 33 F C 1.308 177.165 175.800 0.095 0.000 1.112 33 F CA -0.751 57.278 58.000 0.048 0.000 1.192 33 F CB 1.144 40.119 39.000 -0.042 0.000 1.185 33 F HN 0.090 nan 8.300 nan 0.000 0.552 34 D N 2.838 123.441 120.400 0.339 0.000 2.443 34 D HA 0.052 4.693 4.640 0.003 0.000 0.221 34 D C 0.461 176.842 176.300 0.135 0.000 1.097 34 D CA -0.263 53.857 54.000 0.200 0.000 0.865 34 D CB 0.559 41.466 40.800 0.178 0.000 1.034 34 D HN 0.441 nan 8.370 nan 0.000 0.511 35 D N 2.756 123.225 120.400 0.116 0.000 2.315 35 D HA -0.156 4.486 4.640 0.003 0.000 0.211 35 D C 1.546 177.876 176.300 0.050 0.000 0.977 35 D CA 0.615 54.662 54.000 0.078 0.000 0.894 35 D CB 0.233 41.074 40.800 0.069 0.000 0.910 35 D HN 0.541 nan 8.370 nan 0.000 0.490 36 A N 0.256 123.106 122.820 0.050 0.000 2.119 36 A HA 0.026 4.348 4.320 0.003 0.000 0.216 36 A C 2.120 179.721 177.584 0.028 0.000 1.152 36 A CA 1.141 53.200 52.037 0.036 0.000 0.708 36 A CB 0.132 19.153 19.000 0.035 0.000 0.805 36 A HN 0.246 nan 8.150 nan 0.000 0.460 37 V N -4.844 115.085 119.914 0.024 0.000 3.426 37 V HA 0.262 4.384 4.120 0.003 0.000 0.271 37 V C -0.693 175.381 176.094 -0.033 0.000 1.530 37 V CA -0.285 62.017 62.300 0.003 0.000 1.021 37 V CB 0.054 31.870 31.823 -0.012 0.000 0.824 37 V HN 0.147 nan 8.190 nan 0.000 0.432 38 D N 2.827 123.200 120.400 -0.045 0.000 2.233 38 D HA 0.679 5.321 4.640 0.003 0.000 0.240 38 D C 0.561 176.779 176.300 -0.137 0.000 1.074 38 D CA 0.506 54.415 54.000 -0.153 0.000 0.838 38 D CB 1.977 42.657 40.800 -0.199 0.000 1.124 38 D HN 0.531 nan 8.370 nan 0.000 0.475 39 A N 3.957 126.658 122.820 -0.199 0.000 2.586 39 A HA 0.196 4.518 4.320 0.003 0.000 0.231 39 A C -2.029 175.516 177.584 -0.065 0.000 1.055 39 A CA -0.419 51.539 52.037 -0.131 0.000 0.756 39 A CB -0.488 18.388 19.000 -0.207 0.000 0.988 39 A HN 0.332 nan 8.150 nan 0.000 0.509 40 P HA 0.230 nan 4.420 nan 0.000 0.272 40 P C -0.126 177.213 177.300 0.066 0.000 1.230 40 P CA -0.181 62.941 63.100 0.037 0.000 0.788 40 P CB 0.654 32.374 31.700 0.033 0.000 0.949 41 S N 0.606 116.353 115.700 0.078 0.000 2.655 41 S HA 0.334 4.805 4.470 0.003 0.000 0.265 41 S C -0.093 174.472 174.600 -0.059 0.000 1.240 41 S CA -0.692 57.512 58.200 0.007 0.000 0.986 41 S CB 0.180 63.346 63.200 -0.058 0.000 0.985 41 S HN 0.499 nan 8.310 nan 0.000 0.562 42 W N 0.351 121.671 121.300 0.034 0.000 2.183 42 W HA 0.623 5.285 4.660 0.003 0.000 0.348 42 W C -0.734 175.811 176.519 0.043 0.000 1.257 42 W CA -0.691 56.666 57.345 0.021 0.000 1.324 42 W CB 0.020 29.475 29.460 -0.008 0.000 1.144 42 W HN 0.377 nan 8.180 nan 0.000 0.622 43 K N 1.481 122.133 120.400 0.419 0.000 2.426 43 K HA 0.631 4.952 4.320 0.003 0.000 0.251 43 K C -1.081 175.746 176.600 0.379 0.000 0.941 43 K CA -0.957 55.509 56.287 0.298 0.000 0.808 43 K CB 2.750 35.317 32.500 0.112 0.000 1.265 43 K HN 0.385 nan 8.250 nan 0.000 0.432 44 I N 2.118 122.892 120.570 0.341 0.000 2.478 44 I HA 0.200 4.371 4.170 0.003 0.000 0.287 44 I C -0.894 175.336 176.117 0.188 0.000 1.042 44 I CA -0.754 60.686 61.300 0.235 0.000 1.067 44 I CB 2.157 40.288 38.000 0.218 0.000 1.233 44 I HN 0.480 nan 8.210 nan 0.000 0.431 45 E N 5.041 125.308 120.200 0.112 0.000 2.115 45 E HA 0.704 5.056 4.350 0.003 0.000 0.282 45 E C -0.811 175.844 176.600 0.092 0.000 0.987 45 E CA -0.215 56.234 56.400 0.082 0.000 0.797 45 E CB 1.618 31.340 29.700 0.036 0.000 1.086 45 E HN 0.631 nan 8.360 nan 0.000 0.397 46 A N 3.747 126.664 122.820 0.162 0.000 2.488 46 A HA 0.533 4.854 4.320 0.003 0.000 0.295 46 A C -0.691 176.989 177.584 0.160 0.000 1.045 46 A CA -0.840 51.270 52.037 0.122 0.000 0.703 46 A CB 0.890 19.925 19.000 0.060 0.000 1.271 46 A HN 0.729 nan 8.150 nan 0.000 0.400 47 R N 1.403 121.943 120.500 0.067 0.000 3.188 47 R HA -0.212 4.129 4.340 0.003 0.000 0.247 47 R C 1.086 177.420 176.300 0.056 0.000 0.918 47 R CA 1.060 57.199 56.100 0.065 0.000 0.629 47 R CB -1.966 28.387 30.300 0.088 0.000 1.087 47 R HN 2.528 nan 8.270 nan 0.000 0.462 48 G N -0.267 108.548 108.800 0.025 0.000 2.187 48 G HA2 -0.386 3.576 3.960 0.003 0.000 0.261 48 G HA3 -0.386 3.576 3.960 0.003 0.000 0.261 48 G C 0.080 174.949 174.900 -0.051 0.000 1.000 48 G CA 1.331 46.428 45.100 -0.006 0.000 0.718 48 G HN 0.497 nan 8.290 nan 0.000 0.519 49 K N -1.076 119.281 120.400 -0.072 0.000 2.395 49 K HA 0.697 5.019 4.320 0.003 0.000 0.245 49 K C -0.829 175.560 176.600 -0.351 0.000 1.017 49 K CA -0.695 55.423 56.287 -0.281 0.000 0.852 49 K CB 1.833 34.048 32.500 -0.476 0.000 1.311 49 K HN 0.021 nan 8.250 nan 0.000 0.452 50 T N 1.603 115.810 114.554 -0.578 0.000 2.840 50 T HA 0.498 4.850 4.350 0.003 0.000 0.287 50 T C -1.265 173.011 174.700 -0.707 0.000 0.991 50 T CA -0.578 61.274 62.100 -0.414 0.000 0.964 50 T CB 0.159 68.893 68.868 -0.224 0.000 0.954 50 T HN 0.223 nan 8.240 nan 0.000 0.438 51 F N 1.723 121.468 119.950 -0.342 0.000 2.458 51 F HA 0.674 5.203 4.527 0.003 0.000 0.336 51 F C 0.791 176.382 175.800 -0.348 0.000 1.114 51 F CA -0.754 56.844 58.000 -0.671 0.000 0.987 51 F CB 2.128 40.357 39.000 -1.286 0.000 1.130 51 F HN 0.349 nan 8.300 nan 0.000 0.458 52 T N 4.653 119.127 114.554 -0.133 0.000 2.952 52 T HA 0.496 4.848 4.350 0.003 0.000 0.305 52 T C -2.859 171.839 174.700 -0.003 0.000 1.064 52 T CA -1.762 60.201 62.100 -0.228 0.000 1.008 52 T CB 1.579 70.340 68.868 -0.178 0.000 1.078 52 T HN 0.359 nan 8.240 nan 0.000 0.459 53 P HA 0.426 nan 4.420 nan 0.000 0.274 53 P C -2.778 174.550 177.300 0.047 0.000 1.246 53 P CA -1.357 61.736 63.100 -0.012 0.000 0.795 53 P CB -0.519 31.083 31.700 -0.164 0.000 1.006 54 P HA 0.193 nan 4.420 nan 0.000 0.271 54 P C 0.265 177.527 177.300 -0.063 0.000 1.218 54 P CA -0.069 63.032 63.100 0.001 0.000 0.780 54 P CB 0.304 31.984 31.700 -0.033 0.000 0.901 55 R N 2.808 123.228 120.500 -0.133 0.000 4.860 55 R HA 0.156 4.498 4.340 0.003 0.000 0.191 55 R C 0.401 176.235 176.300 -0.777 0.000 1.936 55 R CA 0.339 56.273 56.100 -0.275 0.000 1.609 55 R CB -0.632 29.642 30.300 -0.044 0.000 1.392 55 R HN 0.497 nan 8.270 nan 0.000 0.844 56 K N -0.248 119.573 120.400 -0.963 0.000 2.607 56 K HA 0.188 4.510 4.320 0.003 0.000 0.287 56 K C -0.809 175.416 176.600 -0.625 0.000 0.996 56 K CA -0.527 55.211 56.287 -0.914 0.000 0.876 56 K CB 1.685 33.943 32.500 -0.404 0.000 1.496 56 K HN 0.114 nan 8.250 nan 0.000 0.415 57 T N -1.499 112.809 114.554 -0.410 0.000 2.922 57 T HA 0.707 5.058 4.350 0.003 0.000 0.281 57 T C -0.241 174.431 174.700 -0.046 0.000 1.005 57 T CA -0.486 61.567 62.100 -0.077 0.000 0.982 57 T CB 1.331 70.132 68.868 -0.111 0.000 1.158 57 T HN 0.643 nan 8.240 nan 0.000 0.566 58 S N -0.221 115.527 115.700 0.079 0.000 2.595 58 S HA 0.790 5.262 4.470 0.003 0.000 0.281 58 S C -0.640 173.995 174.600 0.059 0.000 1.117 58 S CA -1.066 57.183 58.200 0.082 0.000 0.873 58 S CB 1.099 64.403 63.200 0.175 0.000 1.108 58 S HN 1.256 nan 8.310 nan 0.000 0.477 59 I N -1.341 119.265 120.570 0.059 0.000 3.002 59 I HA 0.941 5.113 4.170 0.003 0.000 0.310 59 I C -0.152 175.956 176.117 -0.015 0.000 1.087 59 I CA -1.626 59.654 61.300 -0.034 0.000 1.017 59 I CB 1.592 39.547 38.000 -0.075 0.000 1.226 59 I HN 0.868 nan 8.210 nan 0.000 0.443 60 A N 3.519 126.164 122.820 -0.292 0.000 2.271 60 A HA 0.670 4.992 4.320 0.003 0.000 0.288 60 A C -1.947 175.395 177.584 -0.403 0.000 1.094 60 A CA -1.588 50.129 52.037 -0.534 0.000 0.828 60 A CB -0.033 18.257 19.000 -1.183 0.000 1.091 60 A HN 0.707 nan 8.150 nan 0.000 0.493 61 P HA -0.203 nan 4.420 nan 0.000 0.215 61 P C 0.896 178.161 177.300 -0.059 0.000 1.157 61 P CA 2.070 65.146 63.100 -0.040 0.000 0.868 61 P CB -0.247 31.562 31.700 0.182 0.000 0.788 62 Y N -2.187 118.163 120.300 0.084 0.000 2.403 62 Y HA -0.042 4.510 4.550 0.003 0.000 0.291 62 Y C 1.927 177.921 175.900 0.155 0.000 1.143 62 Y CA 1.132 59.279 58.100 0.078 0.000 1.257 62 Y CB -2.294 36.191 38.460 0.041 0.000 0.984 62 Y HN -0.155 nan 8.280 nan 0.000 0.550 63 T N 0.272 114.838 114.554 0.019 0.000 2.976 63 T HA 0.112 4.464 4.350 0.003 0.000 0.257 63 T C 2.247 177.015 174.700 0.114 0.000 1.051 63 T CA 0.932 63.099 62.100 0.113 0.000 1.141 63 T CB -0.422 68.415 68.868 -0.052 0.000 0.881 63 T HN 0.526 nan 8.240 nan 0.000 0.461 64 A N 1.140 123.985 122.820 0.042 0.000 1.940 64 A HA 0.106 4.428 4.320 0.003 0.000 0.219 64 A C 2.140 179.800 177.584 0.127 0.000 1.176 64 A CA 1.701 53.779 52.037 0.068 0.000 0.631 64 A CB -0.787 18.237 19.000 0.041 0.000 0.814 64 A HN 0.502 nan 8.150 nan 0.000 0.446 65 G N -2.833 106.058 108.800 0.153 0.000 3.690 65 G HA2 0.293 4.255 3.960 0.003 0.000 0.283 65 G HA3 0.293 4.255 3.960 0.003 0.000 0.283 65 G C 0.716 175.654 174.900 0.064 0.000 1.057 65 G CA 0.132 45.347 45.100 0.191 0.000 0.821 65 G HN 0.328 nan 8.290 nan 0.000 0.526 66 F N 1.330 121.251 119.950 -0.048 0.000 2.216 66 F HA -0.003 4.526 4.527 0.003 0.000 0.300 66 F C 2.451 178.100 175.800 -0.251 0.000 1.085 66 F CA 1.554 59.479 58.000 -0.126 0.000 1.326 66 F CB 0.274 39.205 39.000 -0.116 0.000 1.027 66 F HN 0.194 nan 8.300 nan 0.000 0.497 67 K N 0.175 120.477 120.400 -0.164 0.000 2.113 67 K HA -0.226 4.096 4.320 0.003 0.000 0.208 67 K C 2.164 178.541 176.600 -0.373 0.000 1.047 67 K CA 1.787 57.916 56.287 -0.263 0.000 0.928 67 K CB -0.338 32.141 32.500 -0.035 0.000 0.716 67 K HN 0.417 nan 8.250 nan 0.000 0.446 68 S N -0.044 115.340 115.700 -0.527 0.000 2.474 68 S HA -0.104 4.368 4.470 0.003 0.000 0.235 68 S C 1.843 176.174 174.600 -0.447 0.000 0.997 68 S CA 0.899 58.685 58.200 -0.689 0.000 0.949 68 S CB -0.152 62.153 63.200 -1.491 0.000 0.766 68 S HN 0.299 nan 8.310 nan 0.000 0.517 69 M N 0.548 119.830 119.600 -0.531 0.000 2.287 69 M HA 0.219 4.701 4.480 0.003 0.000 0.266 69 M C 1.975 178.183 176.300 -0.153 0.000 1.079 69 M CA 0.929 55.971 55.300 -0.431 0.000 1.146 69 M CB -0.399 31.706 32.600 -0.824 0.000 1.374 69 M HN 0.289 nan 8.290 nan 0.000 0.435 70 I N -0.804 119.495 120.570 -0.451 0.000 2.142 70 I HA -0.275 3.897 4.170 0.003 0.000 0.240 70 I C 1.183 177.126 176.117 -0.291 0.000 1.078 70 I CA 1.422 62.474 61.300 -0.414 0.000 1.343 70 I CB -0.308 37.272 38.000 -0.699 0.000 1.046 70 I HN 0.218 nan 8.210 nan 0.000 0.405 71 Y N 0.982 121.221 120.300 -0.101 0.000 2.537 71 Y HA 0.210 4.761 4.550 0.003 0.000 0.303 71 Y C 1.341 177.212 175.900 -0.049 0.000 1.176 71 Y CA -0.723 57.337 58.100 -0.067 0.000 1.273 71 Y CB -0.858 37.562 38.460 -0.068 0.000 1.110 71 Y HN -0.040 nan 8.280 nan 0.000 0.518 72 S N 1.384 117.143 115.700 0.099 0.000 2.568 72 S HA -0.060 4.412 4.470 0.003 0.000 0.282 72 S C 1.323 175.990 174.600 0.112 0.000 1.338 72 S CA -0.166 58.097 58.200 0.104 0.000 1.045 72 S CB 0.479 63.807 63.200 0.214 0.000 0.873 72 S HN 0.629 nan 8.310 nan 0.000 0.516 73 D N 3.773 124.221 120.400 0.080 0.000 2.349 73 D HA -0.040 4.602 4.640 0.003 0.000 0.224 73 D C 1.232 177.597 176.300 0.108 0.000 1.029 73 D CA 0.294 54.320 54.000 0.043 0.000 0.879 73 D CB -0.056 40.742 40.800 -0.003 0.000 0.906 73 D HN 0.525 nan 8.370 nan 0.000 0.528 74 L N -0.033 121.325 121.223 0.226 0.000 2.667 74 L HA 0.185 4.527 4.340 0.003 0.000 0.232 74 L C 0.823 177.945 176.870 0.420 0.000 1.138 74 L CA -0.542 54.540 54.840 0.402 0.000 0.921 74 L CB 0.128 42.385 42.059 0.329 0.000 1.180 74 L HN -0.171 nan 8.230 nan 0.000 0.487 75 R N 1.581 122.247 120.500 0.276 0.000 2.489 75 R HA 0.125 4.466 4.340 0.003 0.000 0.287 75 R C -0.167 176.149 176.300 0.027 0.000 1.053 75 R CA 0.080 56.216 56.100 0.059 0.000 1.036 75 R CB 0.064 30.348 30.300 -0.026 0.000 0.966 75 R HN 0.060 nan 8.270 nan 0.000 0.432 76 I N 8.993 129.524 120.570 -0.065 0.000 2.664 76 I HA 0.013 4.185 4.170 0.003 0.000 0.284 76 I C -1.064 174.934 176.117 -0.199 0.000 1.154 76 I CA -1.031 60.210 61.300 -0.098 0.000 1.402 76 I CB 0.984 38.903 38.000 -0.136 0.000 1.395 76 I HN 0.662 nan 8.210 nan 0.000 0.545 77 P HA -0.095 nan 4.420 nan 0.000 0.222 77 P C -0.685 176.347 177.300 -0.447 0.000 1.153 77 P CA 1.430 64.217 63.100 -0.522 0.000 0.798 77 P CB 0.257 31.438 31.700 -0.864 0.000 0.796 78 Y N -6.272 114.001 120.300 -0.046 0.000 2.810 78 Y HA 0.537 5.088 4.550 0.003 0.000 0.355 78 Y C -3.257 172.489 175.900 -0.255 0.000 1.211 78 Y CA -3.790 54.244 58.100 -0.110 0.000 1.112 78 Y CB -0.907 37.511 38.460 -0.070 0.000 1.383 78 Y HN -0.376 nan 8.280 nan 0.000 0.458 79 P HA 0.191 nan 4.420 nan 0.000 0.264 79 P C -0.784 176.492 177.300 -0.040 0.000 1.179 79 P CA 0.750 63.611 63.100 -0.398 0.000 0.763 79 P CB 0.303 31.598 31.700 -0.675 0.000 0.806 80 M N 2.018 121.593 119.600 -0.042 0.000 2.501 80 M HA 0.439 4.921 4.480 0.003 0.000 0.293 80 M C -0.258 176.144 176.300 0.171 0.000 1.192 80 M CA -0.662 54.703 55.300 0.108 0.000 0.886 80 M CB 3.065 35.709 32.600 0.073 0.000 1.710 80 M HN 0.109 nan 8.290 nan 0.000 0.457 81 K N 1.575 122.128 120.400 0.255 0.000 2.371 81 K HA 0.533 4.855 4.320 0.003 0.000 0.251 81 K C -1.084 175.628 176.600 0.186 0.000 0.934 81 K CA -0.810 55.622 56.287 0.241 0.000 0.798 81 K CB 2.349 34.951 32.500 0.170 0.000 1.204 81 K HN 0.761 nan 8.250 nan 0.000 0.427 82 R N 3.675 124.194 120.500 0.032 0.000 2.296 82 R HA 0.057 4.399 4.340 0.003 0.000 0.323 82 R C 0.436 176.696 176.300 -0.066 0.000 1.067 82 R CA 0.241 56.135 56.100 -0.343 0.000 0.946 82 R CB 0.550 30.663 30.300 -0.311 0.000 0.991 82 R HN 0.706 nan 8.270 nan 0.000 0.448 83 K N 1.437 121.770 120.400 -0.112 0.000 2.059 83 K HA -0.189 4.133 4.320 0.003 0.000 0.212 83 K C 1.619 178.225 176.600 0.011 0.000 1.050 83 K CA 2.264 58.538 56.287 -0.022 0.000 0.927 83 K CB -0.070 32.411 32.500 -0.032 0.000 0.714 83 K HN 0.704 nan 8.250 nan 0.000 0.447 84 S N 0.433 116.134 115.700 0.001 0.000 2.603 84 S HA -0.075 4.396 4.470 0.003 0.000 0.229 84 S C 0.353 175.022 174.600 0.114 0.000 0.972 84 S CA -0.036 58.187 58.200 0.038 0.000 0.935 84 S CB -0.412 62.802 63.200 0.024 0.000 0.769 84 S HN 0.226 nan 8.310 nan 0.000 0.536 85 F N 3.085 123.026 119.950 -0.014 0.000 2.361 85 F HA 0.518 5.047 4.527 0.003 0.000 0.364 85 F C -0.564 175.258 175.800 0.036 0.000 1.120 85 F CA -1.577 56.442 58.000 0.030 0.000 1.102 85 F CB 0.936 39.973 39.000 0.062 0.000 1.183 85 F HN -0.043 nan 8.300 nan 0.000 0.476 86 D N 8.831 128.889 120.400 -0.571 0.000 2.453 86 D HA 0.346 4.988 4.640 0.003 0.000 0.238 86 D C -2.131 173.730 176.300 -0.732 0.000 1.088 86 D CA -2.493 51.200 54.000 -0.510 0.000 0.854 86 D CB 2.121 42.782 40.800 -0.232 0.000 1.076 86 D HN 0.233 nan 8.370 nan 0.000 0.533 87 P HA -0.078 nan 4.420 nan 0.000 0.217 87 P C 0.074 177.219 177.300 -0.258 0.000 1.148 87 P CA 1.106 63.889 63.100 -0.528 0.000 0.828 87 P CB 0.307 31.841 31.700 -0.275 0.000 0.783 88 N N -2.038 116.542 118.700 -0.201 0.000 2.235 88 N HA 0.226 4.968 4.740 0.003 0.000 0.209 88 N C 0.868 176.320 175.510 -0.097 0.000 1.122 88 N CA 0.218 53.200 53.050 -0.113 0.000 0.845 88 N CB 0.600 39.039 38.487 -0.079 0.000 1.004 88 N HN 0.122 nan 8.380 nan 0.000 0.499 89 G N -0.578 108.144 108.800 -0.130 0.000 3.433 89 G HA2 0.141 4.103 3.960 0.003 0.000 0.173 89 G HA3 0.141 4.103 3.960 0.003 0.000 0.173 89 G C -1.104 173.745 174.900 -0.085 0.000 1.196 89 G CA -0.398 44.649 45.100 -0.088 0.000 1.062 89 G HN -0.091 nan 8.290 nan 0.000 0.699 90 E N 1.251 121.408 120.200 -0.071 0.000 2.217 90 E HA 0.289 4.641 4.350 0.003 0.000 0.279 90 E C 0.849 177.415 176.600 -0.055 0.000 1.068 90 E CA -0.170 56.208 56.400 -0.036 0.000 0.882 90 E CB 1.714 31.407 29.700 -0.011 0.000 1.039 90 E HN 0.409 nan 8.360 nan 0.000 0.418 91 R N 2.058 122.563 120.500 0.007 0.000 2.276 91 R HA 0.047 4.389 4.340 0.003 0.000 0.196 91 R C -0.111 176.353 176.300 0.274 0.000 0.961 91 R CA -0.204 55.974 56.100 0.130 0.000 1.024 91 R CB 0.077 30.549 30.300 0.286 0.000 0.940 91 R HN 0.447 nan 8.270 nan 0.000 0.480 92 N N 0.934 119.725 118.700 0.153 0.000 2.669 92 N HA -0.128 4.614 4.740 0.003 0.000 0.266 92 N C -2.199 173.411 175.510 0.165 0.000 1.024 92 N CA 0.381 53.511 53.050 0.134 0.000 0.766 92 N CB -0.534 38.015 38.487 0.104 0.000 0.898 92 N HN 0.192 nan 8.380 nan 0.000 0.548 93 P HA -0.199 nan 4.420 nan 0.000 0.217 93 P C 1.723 179.110 177.300 0.144 0.000 1.148 93 P CA 1.239 64.440 63.100 0.169 0.000 0.828 93 P CB 0.151 31.938 31.700 0.145 0.000 0.783 94 Q N -0.272 119.595 119.800 0.112 0.000 2.488 94 Q HA -0.070 4.272 4.340 0.003 0.000 0.211 94 Q C 1.375 177.437 176.000 0.103 0.000 0.967 94 Q CA 1.241 57.105 55.803 0.102 0.000 0.926 94 Q CB -1.081 27.701 28.738 0.072 0.000 0.992 94 Q HN 0.337 nan 8.270 nan 0.000 0.506 95 L N 0.534 121.817 121.223 0.100 0.000 2.640 95 L HA 0.267 4.609 4.340 0.003 0.000 0.230 95 L C 0.579 177.488 176.870 0.065 0.000 1.123 95 L CA -0.311 54.573 54.840 0.073 0.000 0.900 95 L CB 0.235 42.327 42.059 0.054 0.000 1.146 95 L HN -0.017 nan 8.230 nan 0.000 0.484 96 R N 0.604 121.172 120.500 0.114 0.000 2.449 96 R HA 0.233 4.575 4.340 0.003 0.000 0.296 96 R C 1.149 177.535 176.300 0.145 0.000 1.047 96 R CA 0.757 56.930 56.100 0.121 0.000 1.018 96 R CB 0.357 30.784 30.300 0.212 0.000 0.962 96 R HN 0.282 nan 8.270 nan 0.000 0.428 97 G N 1.748 110.505 108.800 -0.072 0.000 2.179 97 G HA2 -0.398 3.564 3.960 0.003 0.000 0.260 97 G HA3 -0.398 3.564 3.960 0.003 0.000 0.260 97 G C 0.978 175.795 174.900 -0.139 0.000 0.977 97 G CA 0.409 45.301 45.100 -0.346 0.000 0.641 97 G HN 0.730 nan 8.290 nan 0.000 0.533 98 A N 0.265 123.058 122.820 -0.045 0.000 1.917 98 A HA 0.207 4.529 4.320 0.003 0.000 0.219 98 A C 2.853 180.420 177.584 -0.029 0.000 1.182 98 A CA 2.500 54.530 52.037 -0.012 0.000 0.633 98 A CB -1.089 17.910 19.000 -0.002 0.000 0.819 98 A HN 1.672 nan 8.150 nan 0.000 0.448 99 G N -0.612 108.161 108.800 -0.045 0.000 2.422 99 G HA2 -0.133 3.829 3.960 0.003 0.000 0.218 99 G HA3 -0.133 3.829 3.960 0.003 0.000 0.218 99 G C 1.427 176.305 174.900 -0.036 0.000 1.146 99 G CA 1.155 46.247 45.100 -0.013 0.000 0.769 99 G HN 0.384 nan 8.290 nan 0.000 0.547 100 L N 1.336 122.491 121.223 -0.113 0.000 2.046 100 L HA 0.006 4.347 4.340 0.003 0.000 0.208 100 L C 2.893 179.710 176.870 -0.088 0.000 1.077 100 L CA 1.832 56.580 54.840 -0.154 0.000 0.747 100 L CB -0.656 41.220 42.059 -0.307 0.000 0.896 100 L HN 0.173 nan 8.230 nan 0.000 0.432 101 S N -0.504 115.170 115.700 -0.044 0.000 2.507 101 S HA -0.127 4.345 4.470 0.003 0.000 0.235 101 S C 1.349 175.950 174.600 0.003 0.000 0.988 101 S CA 1.135 59.337 58.200 0.003 0.000 0.944 101 S CB -0.278 62.945 63.200 0.039 0.000 0.762 101 S HN 0.623 nan 8.310 nan 0.000 0.526 102 K N 0.052 120.450 120.400 -0.003 0.000 2.438 102 K HA 0.350 4.671 4.320 0.003 0.000 0.205 102 K C -0.401 176.204 176.600 0.010 0.000 1.033 102 K CA -0.194 56.098 56.287 0.009 0.000 1.089 102 K CB 0.292 32.802 32.500 0.016 0.000 0.857 102 K HN -0.134 nan 8.250 nan 0.000 0.522 103 Q N 1.183 120.979 119.800 -0.007 0.000 2.494 103 Q HA -0.193 4.149 4.340 0.003 0.000 0.272 103 Q C -1.138 174.885 176.000 0.039 0.000 1.145 103 Q CA 1.599 57.400 55.803 -0.003 0.000 0.943 103 Q CB -1.908 26.831 28.738 0.001 0.000 1.338 103 Q HN 0.641 nan 8.270 nan 0.000 0.492 104 D N -2.387 118.045 120.400 0.053 0.000 2.823 104 D HA 0.294 4.936 4.640 0.003 0.000 0.255 104 D C -2.181 174.204 176.300 0.142 0.000 1.257 104 D CA -1.729 52.340 54.000 0.116 0.000 0.803 104 D CB 0.944 41.806 40.800 0.102 0.000 1.384 104 D HN -0.155 nan 8.370 nan 0.000 0.541 105 P HA -0.117 nan 4.420 nan 0.000 0.214 105 P C 1.192 178.679 177.300 0.312 0.000 1.163 105 P CA 1.210 64.405 63.100 0.157 0.000 0.889 105 P CB 0.040 31.781 31.700 0.068 0.000 0.790 106 W N 0.491 121.917 121.300 0.209 0.000 2.325 106 W HA -0.178 4.484 4.660 0.003 0.000 0.299 106 W C 2.679 179.250 176.519 0.087 0.000 1.215 106 W CA 1.793 59.124 57.345 -0.024 0.000 1.244 106 W CB -1.601 27.758 29.460 -0.169 0.000 1.140 106 W HN 0.016 nan 8.180 nan 0.000 0.523 107 S N -0.652 115.226 115.700 0.296 0.000 2.500 107 S HA -0.191 4.281 4.470 0.003 0.000 0.239 107 S C 1.235 175.907 174.600 0.119 0.000 0.989 107 S CA 1.619 59.923 58.200 0.174 0.000 0.951 107 S CB -0.370 62.900 63.200 0.117 0.000 0.759 107 S HN 0.159 nan 8.310 nan 0.000 0.523 108 D N -0.022 120.461 120.400 0.137 0.000 2.323 108 D HA 0.203 4.844 4.640 0.003 0.000 0.209 108 D C -0.395 175.703 176.300 -0.336 0.000 0.973 108 D CA 0.589 54.527 54.000 -0.105 0.000 0.874 108 D CB 0.101 40.789 40.800 -0.186 0.000 0.930 108 D HN 0.515 nan 8.370 nan 0.000 0.521 109 Y N 0.152 120.496 120.300 0.072 0.000 2.549 109 Y HA 0.404 4.955 4.550 0.003 0.000 0.339 109 Y C 0.335 176.283 175.900 0.080 0.000 1.053 109 Y CA -1.281 56.862 58.100 0.071 0.000 1.105 109 Y CB 1.309 39.804 38.460 0.060 0.000 1.258 109 Y HN -0.230 nan 8.280 nan 0.000 0.478 110 E N 0.707 121.038 120.200 0.218 0.000 2.343 110 E HA 0.526 4.878 4.350 0.003 0.000 0.270 110 E C -1.210 175.468 176.600 0.129 0.000 0.895 110 E CA -1.384 55.098 56.400 0.135 0.000 0.767 110 E CB 2.259 31.999 29.700 0.066 0.000 1.248 110 E HN 0.602 nan 8.360 nan 0.000 0.440 111 R N 2.259 122.780 120.500 0.035 0.000 2.594 111 R HA 0.420 4.762 4.340 0.003 0.000 0.272 111 R C -0.252 175.986 176.300 -0.103 0.000 1.074 111 R CA -0.136 55.898 56.100 -0.110 0.000 1.105 111 R CB 0.384 30.366 30.300 -0.530 0.000 1.008 111 R HN 0.697 nan 8.270 nan 0.000 0.472 112 I N -0.572 119.935 120.570 -0.105 0.000 3.006 112 I HA 0.390 4.562 4.170 0.003 0.000 0.306 112 I C -0.517 175.534 176.117 -0.110 0.000 1.250 112 I CA -1.180 60.073 61.300 -0.079 0.000 0.996 112 I CB 2.266 40.250 38.000 -0.026 0.000 1.261 112 I HN 0.692 nan 8.210 nan 0.000 0.442 113 S N 1.595 117.258 115.700 -0.062 0.000 2.593 113 S HA 0.221 4.693 4.470 0.003 0.000 0.269 113 S C 0.285 174.879 174.600 -0.010 0.000 1.334 113 S CA -0.295 57.895 58.200 -0.018 0.000 1.015 113 S CB 0.698 63.916 63.200 0.030 0.000 0.912 113 S HN 0.868 nan 8.310 nan 0.000 0.541 114 W N 0.770 122.061 121.300 -0.014 0.000 2.363 114 W HA -0.055 4.607 4.660 0.003 0.000 0.296 114 W C 2.200 178.679 176.519 -0.067 0.000 1.212 114 W CA 1.493 58.812 57.345 -0.042 0.000 1.260 114 W CB -0.359 29.068 29.460 -0.054 0.000 1.131 114 W HN 0.901 nan 8.180 nan 0.000 0.530 115 D N -0.075 120.440 120.400 0.191 0.000 2.117 115 D HA -0.230 4.412 4.640 0.003 0.000 0.197 115 D C 1.924 178.262 176.300 0.063 0.000 0.987 115 D CA 1.658 55.716 54.000 0.096 0.000 0.829 115 D CB -0.162 40.681 40.800 0.073 0.000 0.961 115 D HN 0.185 nan 8.370 nan 0.000 0.460 116 E N -0.711 119.520 120.200 0.051 0.000 2.072 116 E HA -0.103 4.249 4.350 0.003 0.000 0.190 116 E C 2.019 178.648 176.600 0.047 0.000 0.982 116 E CA 0.695 57.119 56.400 0.040 0.000 0.803 116 E CB -0.097 29.619 29.700 0.026 0.000 0.755 116 E HN 0.293 nan 8.360 nan 0.000 0.453 117 A N 0.817 123.651 122.820 0.024 0.000 1.865 117 A HA -0.240 4.082 4.320 0.003 0.000 0.217 117 A C 2.455 180.089 177.584 0.083 0.000 1.191 117 A CA 2.722 54.773 52.037 0.023 0.000 0.623 117 A CB -1.364 17.568 19.000 -0.113 0.000 0.826 117 A HN 0.509 nan 8.150 nan 0.000 0.444 118 T N -2.417 112.161 114.554 0.040 0.000 2.821 118 T HA -0.150 4.202 4.350 0.003 0.000 0.267 118 T C 1.418 176.196 174.700 0.129 0.000 1.046 118 T CA 1.563 63.650 62.100 -0.022 0.000 1.139 118 T CB -0.520 68.144 68.868 -0.341 0.000 0.871 118 T HN 0.340 nan 8.240 nan 0.000 0.454 119 D N 1.400 121.852 120.400 0.087 0.000 2.123 119 D HA 0.011 4.653 4.640 0.003 0.000 0.196 119 D C 2.042 178.402 176.300 0.101 0.000 0.992 119 D CA 0.803 54.859 54.000 0.094 0.000 0.833 119 D CB -0.383 40.454 40.800 0.062 0.000 0.954 119 D HN 0.446 nan 8.370 nan 0.000 0.455 120 I N 0.166 120.794 120.570 0.097 0.000 2.226 120 I HA -0.233 3.939 4.170 0.003 0.000 0.245 120 I C 2.359 178.495 176.117 0.033 0.000 1.100 120 I CA 0.607 61.945 61.300 0.063 0.000 1.374 120 I CB -0.142 37.928 38.000 0.117 0.000 1.057 120 I HN -0.090 nan 8.210 nan 0.000 0.413 121 V N 0.268 120.296 119.914 0.189 0.000 2.343 121 V HA -0.222 3.899 4.120 0.003 0.000 0.247 121 V C 2.414 178.618 176.094 0.183 0.000 1.051 121 V CA 1.458 63.903 62.300 0.241 0.000 1.036 121 V CB -0.398 31.624 31.823 0.331 0.000 0.654 121 V HN 0.238 nan 8.190 nan 0.000 0.451 122 V N 0.335 120.413 119.914 0.274 0.000 2.490 122 V HA -0.238 3.883 4.120 0.003 0.000 0.250 122 V C 2.678 178.844 176.094 0.120 0.000 1.061 122 V CA 1.874 64.315 62.300 0.236 0.000 1.064 122 V CB -1.022 30.963 31.823 0.270 0.000 0.670 122 V HN 0.560 nan 8.190 nan 0.000 0.461 123 A N -0.566 122.294 122.820 0.067 0.000 1.933 123 A HA -0.180 4.142 4.320 0.003 0.000 0.218 123 A C 2.223 179.803 177.584 -0.008 0.000 1.175 123 A CA 1.532 53.582 52.037 0.022 0.000 0.628 123 A CB -0.341 18.656 19.000 -0.006 0.000 0.814 123 A HN 0.506 nan 8.150 nan 0.000 0.444 124 E N 0.009 120.164 120.200 -0.075 0.000 2.072 124 E HA -0.109 4.243 4.350 0.003 0.000 0.191 124 E C 2.022 178.664 176.600 0.071 0.000 0.985 124 E CA 0.956 57.303 56.400 -0.088 0.000 0.801 124 E CB -0.396 29.061 29.700 -0.405 0.000 0.750 124 E HN 0.727 nan 8.360 nan 0.000 0.452 125 I N 1.822 122.459 120.570 0.112 0.000 2.163 125 I HA -0.294 3.878 4.170 0.003 0.000 0.243 125 I C 1.960 178.133 176.117 0.094 0.000 1.085 125 I CA 1.039 62.432 61.300 0.154 0.000 1.347 125 I CB -0.347 37.759 38.000 0.178 0.000 1.044 125 I HN 0.036 nan 8.210 nan 0.000 0.408 126 N N 0.621 119.351 118.700 0.051 0.000 2.188 126 N HA -0.171 4.571 4.740 0.003 0.000 0.184 126 N C 1.861 177.362 175.510 -0.015 0.000 1.018 126 N CA 0.986 54.017 53.050 -0.031 0.000 0.858 126 N CB -0.459 38.013 38.487 -0.026 0.000 0.989 126 N HN 0.345 nan 8.380 nan 0.000 0.426 127 R N 1.077 121.603 120.500 0.043 0.000 2.073 127 R HA 0.004 4.346 4.340 0.003 0.000 0.234 127 R C 2.099 178.449 176.300 0.083 0.000 1.134 127 R CA 1.053 57.192 56.100 0.064 0.000 0.952 127 R CB -0.291 30.046 30.300 0.060 0.000 0.850 127 R HN 0.145 nan 8.270 nan 0.000 0.433 128 I N 0.866 121.519 120.570 0.138 0.000 2.252 128 I HA -0.256 3.916 4.170 0.003 0.000 0.245 128 I C 2.295 178.530 176.117 0.197 0.000 1.102 128 I CA 1.421 62.865 61.300 0.240 0.000 1.385 128 I CB -0.210 37.974 38.000 0.307 0.000 1.064 128 I HN 0.220 nan 8.210 nan 0.000 0.414 129 K N -0.153 120.322 120.400 0.125 0.000 2.057 129 K HA -0.184 4.137 4.320 0.003 0.000 0.207 129 K C 1.966 178.635 176.600 0.114 0.000 1.049 129 K CA 1.459 57.803 56.287 0.095 0.000 0.931 129 K CB -0.261 32.239 32.500 0.000 0.000 0.714 129 K HN 0.480 nan 8.250 nan 0.000 0.440 130 H N -1.153 117.936 119.070 0.031 0.000 2.529 130 H HA 0.060 4.618 4.556 0.003 0.000 0.277 130 H C 1.703 176.981 175.328 -0.082 0.000 0.999 130 H CA 0.335 56.377 56.048 -0.010 0.000 1.256 130 H CB 0.413 30.171 29.762 -0.007 0.000 1.402 130 H HN 0.247 nan 8.280 nan 0.000 0.566 131 A N -0.244 122.543 122.820 -0.055 0.000 1.973 131 A HA 0.019 4.341 4.320 0.003 0.000 0.210 131 A C 1.015 178.274 177.584 -0.541 0.000 1.200 131 A CA 0.499 52.299 52.037 -0.396 0.000 0.707 131 A CB 0.117 18.712 19.000 -0.676 0.000 0.862 131 A HN 0.288 nan 8.150 nan 0.000 0.461 132 Y N -1.268 119.105 120.300 0.121 0.000 2.512 132 Y HA 0.460 5.012 4.550 0.003 0.000 0.268 132 Y C 1.224 177.200 175.900 0.127 0.000 1.102 132 Y CA -0.129 58.041 58.100 0.116 0.000 1.261 132 Y CB 0.318 38.852 38.460 0.124 0.000 1.250 132 Y HN 0.522 nan 8.280 nan 0.000 0.506 133 G N 0.313 109.265 108.800 0.254 0.000 2.570 133 G HA2 -0.112 3.850 3.960 0.003 0.000 0.686 133 G HA3 -0.112 3.850 3.960 0.003 0.000 0.686 133 G C -2.414 172.620 174.900 0.225 0.000 1.257 133 G CA -0.703 44.526 45.100 0.214 0.000 0.846 133 G HN -0.109 nan 8.290 nan 0.000 0.627 134 P HA -0.114 nan 4.420 nan 0.000 0.217 134 P C 2.199 179.619 177.300 0.201 0.000 1.148 134 P CA 2.440 65.649 63.100 0.181 0.000 0.828 134 P CB -0.011 31.775 31.700 0.144 0.000 0.783 135 S N -0.685 115.144 115.700 0.215 0.000 2.469 135 S HA -0.077 4.394 4.470 0.003 0.000 0.238 135 S C 1.941 176.660 174.600 0.198 0.000 0.998 135 S CA 0.993 59.299 58.200 0.177 0.000 0.957 135 S CB -1.231 62.123 63.200 0.256 0.000 0.764 135 S HN 0.136 nan 8.310 nan 0.000 0.514 136 A N 0.882 123.840 122.820 0.231 0.000 2.167 136 A HA 0.400 4.722 4.320 0.003 0.000 0.214 136 A C 0.953 178.670 177.584 0.222 0.000 1.151 136 A CA 0.134 52.297 52.037 0.210 0.000 0.735 136 A CB -0.472 18.674 19.000 0.245 0.000 0.802 136 A HN 0.622 nan 8.150 nan 0.000 0.467 137 I N 1.427 122.152 120.570 0.257 0.000 2.287 137 I HA 0.201 4.373 4.170 0.003 0.000 0.290 137 I C -0.319 175.998 176.117 0.332 0.000 1.069 137 I CA -0.545 60.943 61.300 0.313 0.000 1.237 137 I CB 0.912 39.118 38.000 0.344 0.000 1.418 137 I HN 0.190 nan 8.210 nan 0.000 0.481 138 L N 6.328 127.718 121.223 0.278 0.000 2.395 138 L HA 0.561 4.902 4.340 0.003 0.000 0.269 138 L C 0.035 177.191 176.870 0.477 0.000 1.133 138 L CA 0.740 55.708 54.840 0.214 0.000 0.812 138 L CB 1.450 43.408 42.059 -0.168 0.000 1.125 138 L HN 0.594 nan 8.230 nan 0.000 0.452 139 S N 2.071 118.097 115.700 0.543 0.000 2.558 139 S HA 0.701 5.173 4.470 0.003 0.000 0.277 139 S C -1.129 173.898 174.600 0.711 0.000 1.143 139 S CA -0.088 58.531 58.200 0.699 0.000 0.865 139 S CB 1.172 64.659 63.200 0.479 0.000 1.102 139 S HN 1.072 nan 8.310 nan 0.000 0.454 140 T N 3.970 118.908 114.554 0.640 0.000 3.343 140 T HA 0.542 4.893 4.350 0.003 0.000 0.383 140 T C -2.966 171.878 174.700 0.239 0.000 1.615 140 T CA -0.698 61.673 62.100 0.451 0.000 1.153 140 T CB 1.661 70.714 68.868 0.309 0.000 1.434 140 T HN 0.440 nan 8.240 nan 0.000 0.476 141 P HA 0.661 nan 4.420 nan 0.000 0.318 141 P C -0.293 177.057 177.300 0.083 0.000 1.387 141 P CA -0.123 62.941 63.100 -0.060 0.000 0.865 141 P CB 0.913 32.243 31.700 -0.617 0.000 2.164 142 S N -2.841 112.868 115.700 0.016 0.000 2.757 142 S HA 0.324 4.796 4.470 0.003 0.000 0.285 142 S C 1.300 175.758 174.600 -0.236 0.000 1.196 142 S CA -0.248 57.864 58.200 -0.147 0.000 0.856 142 S CB 0.391 63.552 63.200 -0.065 0.000 1.212 142 S HN 0.209 nan 8.310 nan 0.000 0.516 143 S N 0.994 116.475 115.700 -0.365 0.000 2.359 143 S HA -0.038 4.433 4.470 0.003 0.000 0.224 143 S C 0.472 174.798 174.600 -0.456 0.000 1.035 143 S CA 1.294 59.302 58.200 -0.319 0.000 1.018 143 S CB -0.405 62.623 63.200 -0.285 0.000 0.876 143 S HN 0.602 nan 8.310 nan 0.000 0.448 144 H N -0.589 118.566 119.070 0.142 0.000 2.676 144 H HA 0.561 5.119 4.556 0.003 0.000 0.352 144 H C -0.263 175.168 175.328 0.172 0.000 1.193 144 H CA -0.366 55.838 56.048 0.260 0.000 1.243 144 H CB 1.308 31.274 29.762 0.341 0.000 1.751 144 H HN 0.249 nan 8.280 nan 0.000 0.567 145 H N 0.849 119.964 119.070 0.075 0.000 3.017 145 H HA 0.121 4.679 4.556 0.003 0.000 0.346 145 H C -0.510 174.823 175.328 0.008 0.000 1.286 145 H CA -0.694 55.254 56.048 -0.166 0.000 1.120 145 H CB 1.751 31.003 29.762 -0.849 0.000 1.860 145 H HN 0.377 nan 8.280 nan 0.000 0.542 146 M N 1.693 121.248 119.600 -0.074 0.000 2.248 146 M HA -0.136 4.346 4.480 0.003 0.000 0.343 146 M C 0.686 177.212 176.300 0.377 0.000 1.243 146 M CA 0.568 55.974 55.300 0.177 0.000 1.025 146 M CB -0.369 32.276 32.600 0.074 0.000 1.759 146 M HN 0.422 nan 8.290 nan 0.000 0.452 147 W N 2.598 123.981 121.300 0.138 0.000 2.223 147 W HA 0.342 5.004 4.660 0.003 0.000 0.334 147 W C 0.230 176.855 176.519 0.177 0.000 1.334 147 W CA 0.600 58.040 57.345 0.159 0.000 1.246 147 W CB 0.901 30.388 29.460 0.044 0.000 1.184 147 W HN 0.761 nan 8.180 nan 0.000 0.563 148 G N 3.965 112.661 108.800 -0.173 0.000 2.163 148 G HA2 -0.184 3.777 3.960 0.003 0.000 0.191 148 G HA3 -0.184 3.777 3.960 0.003 0.000 0.191 148 G C -0.140 174.713 174.900 -0.078 0.000 1.517 148 G CA -0.750 44.304 45.100 -0.077 0.000 1.024 148 G HN 0.500 nan 8.290 nan 0.000 0.664 149 N N 0.551 119.135 118.700 -0.193 0.000 2.084 149 N HA -0.098 4.643 4.740 0.003 0.000 0.190 149 N C 2.563 177.987 175.510 -0.142 0.000 1.030 149 N CA 1.588 54.518 53.050 -0.199 0.000 0.849 149 N CB -0.053 38.245 38.487 -0.314 0.000 1.012 149 N HN 0.430 nan 8.380 nan 0.000 0.423 150 V N -0.002 119.780 119.914 -0.220 0.000 2.427 150 V HA -0.073 4.049 4.120 0.003 0.000 0.248 150 V C 2.068 178.174 176.094 0.021 0.000 1.051 150 V CA 1.947 64.178 62.300 -0.115 0.000 1.048 150 V CB -0.949 30.809 31.823 -0.109 0.000 0.666 150 V HN 0.426 nan 8.190 nan 0.000 0.456 151 G N -2.588 106.258 108.800 0.076 0.000 3.042 151 G HA2 -0.044 3.918 3.960 0.003 0.000 0.212 151 G HA3 -0.044 3.918 3.960 0.003 0.000 0.212 151 G C 0.398 175.358 174.900 0.100 0.000 1.166 151 G CA -0.262 44.938 45.100 0.166 0.000 0.767 151 G HN 0.441 nan 8.290 nan 0.000 0.546 152 Y N 1.877 122.091 120.300 -0.144 0.000 2.578 152 Y HA 0.055 4.607 4.550 0.003 0.000 0.339 152 Y C 2.408 178.057 175.900 -0.417 0.000 1.231 152 Y CA -0.026 57.797 58.100 -0.462 0.000 1.461 152 Y CB 0.803 39.091 38.460 -0.286 0.000 1.323 152 Y HN 0.231 nan 8.280 nan 0.000 0.590 153 R N 1.171 121.217 120.500 -0.758 0.000 2.139 153 R HA -0.258 4.083 4.340 0.003 0.000 0.243 153 R C 0.872 176.917 176.300 -0.426 0.000 1.145 153 R CA 2.378 58.121 56.100 -0.595 0.000 0.976 153 R CB -0.812 28.972 30.300 -0.859 0.000 0.866 153 R HN 0.783 nan 8.270 nan 0.000 0.449 154 H N -0.020 119.017 119.070 -0.055 0.000 2.524 154 H HA 0.083 4.641 4.556 0.003 0.000 0.282 154 H C 1.990 177.460 175.328 0.237 0.000 1.016 154 H CA 1.269 57.384 56.048 0.111 0.000 1.270 154 H CB 0.318 30.255 29.762 0.292 0.000 1.394 154 H HN 0.312 nan 8.280 nan 0.000 0.568 155 S N -1.150 114.706 115.700 0.259 0.000 2.612 155 S HA -0.041 4.430 4.470 0.003 0.000 0.193 155 S C 2.093 176.794 174.600 0.167 0.000 0.898 155 S CA 0.845 59.172 58.200 0.210 0.000 0.872 155 S CB -0.355 62.941 63.200 0.161 0.000 0.843 155 S HN 0.326 nan 8.310 nan 0.000 0.611 156 T N 1.073 115.730 114.554 0.171 0.000 2.668 156 T HA -0.048 4.304 4.350 0.003 0.000 0.262 156 T C 1.584 176.420 174.700 0.226 0.000 1.045 156 T CA 1.739 64.012 62.100 0.289 0.000 1.152 156 T CB -0.747 68.375 68.868 0.424 0.000 0.864 156 T HN 0.525 nan 8.240 nan 0.000 0.419 157 Y N 0.930 121.209 120.300 -0.034 0.000 2.114 157 Y HA -0.207 4.344 4.550 0.003 0.000 0.282 157 Y C 1.963 177.667 175.900 -0.326 0.000 1.165 157 Y CA 1.389 59.302 58.100 -0.312 0.000 1.148 157 Y CB -0.651 37.428 38.460 -0.634 0.000 0.972 157 Y HN 0.280 nan 8.280 nan 0.000 0.504 158 F N -0.190 119.664 119.950 -0.160 0.000 2.146 158 F HA -0.179 4.350 4.527 0.003 0.000 0.298 158 F C 2.808 178.480 175.800 -0.213 0.000 1.096 158 F CA 0.974 58.826 58.000 -0.247 0.000 1.275 158 F CB -0.304 38.655 39.000 -0.067 0.000 1.008 158 F HN -0.048 nan 8.300 nan 0.000 0.480 159 R N 0.044 120.631 120.500 0.145 0.000 2.105 159 R HA -0.241 4.101 4.340 0.003 0.000 0.239 159 R C 2.150 178.547 176.300 0.162 0.000 1.135 159 R CA 1.781 57.973 56.100 0.153 0.000 0.967 159 R CB -0.486 29.922 30.300 0.180 0.000 0.861 159 R HN 0.323 nan 8.270 nan 0.000 0.442 160 F N 0.462 120.327 119.950 -0.143 0.000 2.123 160 F HA -0.097 4.432 4.527 0.003 0.000 0.289 160 F C 2.116 177.542 175.800 -0.623 0.000 1.099 160 F CA 1.074 58.756 58.000 -0.530 0.000 1.234 160 F CB -0.183 38.072 39.000 -1.243 0.000 1.034 160 F HN -0.104 nan 8.300 nan 0.000 0.479 161 M N 0.866 119.918 119.600 -0.913 0.000 2.106 161 M HA -0.291 4.191 4.480 0.003 0.000 0.259 161 M C 1.772 177.682 176.300 -0.650 0.000 1.068 161 M CA 1.727 56.336 55.300 -1.152 0.000 1.100 161 M CB -1.995 29.479 32.600 -1.877 0.000 1.351 161 M HN 0.367 nan 8.290 nan 0.000 0.404 162 N N -0.300 118.204 118.700 -0.328 0.000 2.289 162 N HA -0.108 4.634 4.740 0.003 0.000 0.184 162 N C 1.505 176.933 175.510 -0.138 0.000 1.016 162 N CA 0.946 53.951 53.050 -0.075 0.000 0.872 162 N CB -0.087 38.346 38.487 -0.089 0.000 0.973 162 N HN 0.404 nan 8.380 nan 0.000 0.433 163 M N -0.606 118.824 119.600 -0.283 0.000 2.502 163 M HA 0.115 4.597 4.480 0.003 0.000 0.243 163 M C 1.735 177.836 176.300 -0.331 0.000 1.130 163 M CA 0.355 55.503 55.300 -0.253 0.000 1.055 163 M CB 0.380 32.845 32.600 -0.226 0.000 1.457 163 M HN 0.227 nan 8.290 nan 0.000 0.488 164 M N -0.416 118.901 119.600 -0.471 0.000 2.940 164 M HA 0.246 4.728 4.480 0.003 0.000 0.248 164 M C 1.135 177.371 176.300 -0.108 0.000 1.379 164 M CA 1.259 56.327 55.300 -0.387 0.000 1.262 164 M CB -0.104 32.070 32.600 -0.710 0.000 1.201 164 M HN 0.170 nan 8.290 nan 0.000 0.553 165 G N -0.329 108.473 108.800 0.003 0.000 3.414 165 G HA2 0.561 4.523 3.960 0.003 0.000 0.189 165 G HA3 0.561 4.523 3.960 0.003 0.000 0.189 165 G C -0.894 174.170 174.900 0.274 0.000 1.329 165 G CA -0.044 45.189 45.100 0.221 0.000 0.851 165 G HN 0.531 nan 8.290 nan 0.000 0.671 166 F N -2.952 116.978 119.950 -0.033 0.000 2.829 166 F HA 0.570 5.099 4.527 0.003 0.000 0.319 166 F C -1.209 174.617 175.800 0.043 0.000 1.153 166 F CA -1.125 56.888 58.000 0.021 0.000 0.912 166 F CB 1.113 40.111 39.000 -0.003 0.000 1.292 166 F HN 0.382 nan 8.300 nan 0.000 0.447 167 T N 2.413 116.963 114.554 -0.007 0.000 2.733 167 T HA 0.274 4.626 4.350 0.003 0.000 0.294 167 T C -1.384 173.335 174.700 0.032 0.000 0.956 167 T CA -0.140 61.892 62.100 -0.113 0.000 0.987 167 T CB 0.141 69.018 68.868 0.016 0.000 0.920 167 T HN 0.545 nan 8.240 nan 0.000 0.470 168 Y N 2.952 123.074 120.300 -0.297 0.000 2.304 168 Y HA 0.508 5.060 4.550 0.003 0.000 0.328 168 Y C 0.125 176.054 175.900 0.048 0.000 1.123 168 Y CA -1.984 56.133 58.100 0.028 0.000 1.218 168 Y CB 0.687 39.126 38.460 -0.034 0.000 1.207 168 Y HN 0.662 nan 8.280 nan 0.000 0.495 169 A N 5.916 128.572 122.820 -0.274 0.000 2.923 169 A HA 0.176 4.497 4.320 0.003 0.000 0.306 169 A C -0.187 176.977 177.584 -0.701 0.000 1.542 169 A CA -0.594 51.236 52.037 -0.345 0.000 1.225 169 A CB -0.876 18.013 19.000 -0.185 0.000 1.147 169 A HN 0.762 nan 8.150 nan 0.000 0.542 170 D N 1.599 121.663 120.400 -0.561 0.000 2.506 170 D HA -0.014 4.628 4.640 0.003 0.000 0.234 170 D C 0.039 176.177 176.300 -0.270 0.000 1.143 170 D CA 0.731 54.406 54.000 -0.541 0.000 0.871 170 D CB 0.404 41.137 40.800 -0.112 0.000 1.190 170 D HN 0.544 nan 8.370 nan 0.000 0.459 171 H N 2.424 121.394 119.070 -0.167 0.000 2.582 171 H HA 0.114 4.671 4.556 0.003 0.000 0.345 171 H C 0.631 176.106 175.328 0.245 0.000 1.104 171 H CA -0.459 55.594 56.048 0.007 0.000 1.390 171 H CB 0.416 30.199 29.762 0.035 0.000 1.461 171 H HN 0.418 nan 8.280 nan 0.000 0.551 172 N N 3.680 122.615 118.700 0.391 0.000 2.444 172 N HA 0.044 4.786 4.740 0.003 0.000 0.255 172 N C -2.526 173.263 175.510 0.465 0.000 1.255 172 N CA -1.574 51.711 53.050 0.392 0.000 0.933 172 N CB 0.821 39.499 38.487 0.318 0.000 1.143 172 N HN 0.301 nan 8.380 nan 0.000 0.453 173 P HA 0.058 nan 4.420 nan 0.000 0.226 173 P C -0.165 177.273 177.300 0.230 0.000 1.783 173 P CA -0.225 62.755 63.100 -0.200 0.000 0.980 173 P CB -0.257 30.921 31.700 -0.871 0.000 1.967 174 D N 0.383 120.944 120.400 0.270 0.000 2.160 174 D HA -0.253 4.389 4.640 0.003 0.000 0.189 174 D C 1.528 177.856 176.300 0.046 0.000 1.003 174 D CA 1.796 55.892 54.000 0.160 0.000 0.846 174 D CB -1.396 39.454 40.800 0.085 0.000 0.949 174 D HN 0.121 nan 8.370 nan 0.000 0.446 175 S N -0.941 114.654 115.700 -0.175 0.000 2.387 175 S HA -0.128 4.344 4.470 0.003 0.000 0.230 175 S C 1.571 175.796 174.600 -0.625 0.000 1.035 175 S CA 1.277 58.956 58.200 -0.868 0.000 1.014 175 S CB -0.407 61.703 63.200 -1.816 0.000 0.836 175 S HN 0.476 nan 8.310 nan 0.000 0.466 176 W N 0.975 122.313 121.300 0.063 0.000 2.907 176 W HA 0.190 4.852 4.660 0.003 0.000 0.271 176 W C 1.451 178.193 176.519 0.371 0.000 1.253 176 W CA -0.422 57.126 57.345 0.338 0.000 1.501 176 W CB -0.415 29.181 29.460 0.227 0.000 1.047 176 W HN 0.200 nan 8.180 nan 0.000 0.610 177 E N 0.657 121.158 120.200 0.501 0.000 2.813 177 E HA -0.334 4.017 4.350 0.003 0.000 0.233 177 E C 2.024 178.951 176.600 0.545 0.000 0.922 177 E CA 2.559 59.283 56.400 0.541 0.000 1.351 177 E CB -1.624 28.309 29.700 0.388 0.000 1.349 177 E HN 0.324 nan 8.360 nan 0.000 0.485 178 G N 0.034 109.043 108.800 0.349 0.000 2.513 178 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 178 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 178 G C 1.440 176.373 174.900 0.055 0.000 1.160 178 G CA 1.428 46.606 45.100 0.129 0.000 0.767 178 G HN 0.373 nan 8.290 nan 0.000 0.571 179 W N -0.566 120.874 121.300 0.233 0.000 2.436 179 W HA 0.108 4.770 4.660 0.003 0.000 0.284 179 W C 2.392 178.980 176.519 0.115 0.000 1.225 179 W CA 0.747 58.184 57.345 0.153 0.000 1.271 179 W CB -0.457 29.139 29.460 0.227 0.000 1.114 179 W HN 0.276 nan 8.180 nan 0.000 0.559 180 H N -1.205 118.011 119.070 0.243 0.000 2.284 180 H HA -0.146 4.412 4.556 0.003 0.000 0.304 180 H C 1.217 176.428 175.328 -0.195 0.000 1.069 180 H CA 2.083 58.057 56.048 -0.123 0.000 1.327 180 H CB -0.749 28.808 29.762 -0.342 0.000 1.387 180 H HN 0.201 nan 8.280 nan 0.000 0.498 181 W N 0.225 121.702 121.300 0.297 0.000 2.905 181 W HA 0.207 4.869 4.660 0.004 0.000 0.251 181 W C 2.230 178.902 176.519 0.255 0.000 1.305 181 W CA 0.525 58.028 57.345 0.263 0.000 1.465 181 W CB 0.190 29.816 29.460 0.277 0.000 1.122 181 W HN 0.284 nan 8.180 nan 0.000 0.659 182 G N -0.751 108.247 108.800 0.329 0.000 2.766 182 G HA2 0.118 4.079 3.960 0.003 0.000 0.201 182 G HA3 0.118 4.079 3.960 0.003 0.000 0.201 182 G C 1.609 176.545 174.900 0.061 0.000 1.177 182 G CA 0.367 45.595 45.100 0.212 0.000 0.773 182 G HN 0.160 nan 8.290 nan 0.000 0.648 183 G N 0.992 109.738 108.800 -0.090 0.000 2.450 183 G HA2 -0.243 3.719 3.960 0.003 0.000 0.220 183 G HA3 -0.243 3.719 3.960 0.003 0.000 0.220 183 G C 1.768 176.672 174.900 0.006 0.000 1.130 183 G CA 1.246 46.234 45.100 -0.188 0.000 0.760 183 G HN 0.345 nan 8.290 nan 0.000 0.557 184 M N -0.002 119.601 119.600 0.006 0.000 2.106 184 M HA -0.142 4.340 4.480 0.003 0.000 0.259 184 M C 2.300 178.499 176.300 -0.168 0.000 1.068 184 M CA 1.434 56.667 55.300 -0.111 0.000 1.100 184 M CB -0.275 32.066 32.600 -0.433 0.000 1.351 184 M HN 0.331 nan 8.290 nan 0.000 0.404 185 H N -1.254 117.812 119.070 -0.006 0.000 2.524 185 H HA -0.093 4.465 4.556 0.003 0.000 0.282 185 H C 1.870 177.197 175.328 -0.002 0.000 1.016 185 H CA 1.518 57.562 56.048 -0.007 0.000 1.270 185 H CB -0.275 29.485 29.762 -0.005 0.000 1.394 185 H HN 0.537 nan 8.280 nan 0.000 0.568 186 M N -0.017 119.611 119.600 0.048 0.000 2.447 186 M HA -0.039 4.443 4.480 0.003 0.000 0.266 186 M C 0.816 177.148 176.300 0.054 0.000 1.120 186 M CA 0.939 56.203 55.300 -0.060 0.000 1.166 186 M CB 0.490 32.901 32.600 -0.315 0.000 1.349 186 M HN 0.290 nan 8.290 nan 0.000 0.463 187 W N -0.247 120.987 121.300 -0.110 0.000 2.036 187 W HA 0.620 5.282 4.660 0.003 0.000 0.298 187 W C 0.242 176.671 176.519 -0.150 0.000 0.885 187 W CA -0.355 56.919 57.345 -0.118 0.000 1.488 187 W CB -1.227 28.186 29.460 -0.077 0.000 1.079 187 W HN 0.435 nan 8.180 nan 0.000 0.506 188 G N 2.114 110.994 108.800 0.133 0.000 2.527 188 G HA2 -0.340 3.621 3.960 0.003 0.000 0.262 188 G HA3 -0.340 3.621 3.960 0.003 0.000 0.262 188 G C 0.365 175.080 174.900 -0.309 0.000 1.153 188 G CA 0.740 45.759 45.100 -0.135 0.000 0.954 188 G HN 0.586 nan 8.290 nan 0.000 0.552 189 F N 0.750 120.193 119.950 -0.845 0.000 3.090 189 F HA -0.236 4.293 4.527 0.003 0.000 0.282 189 F C 2.270 177.318 175.800 -1.252 0.000 0.923 189 F CA 1.615 58.608 58.000 -1.678 0.000 0.977 189 F CB -1.751 36.537 39.000 -1.186 0.000 0.954 189 F HN 1.272 nan 8.300 nan 0.000 0.695 190 S N -0.365 114.958 115.700 -0.628 0.000 2.400 190 S HA -0.246 4.225 4.470 0.003 0.000 0.232 190 S C 1.568 176.066 174.600 -0.169 0.000 1.025 190 S CA 1.302 59.317 58.200 -0.308 0.000 0.993 190 S CB -0.818 62.301 63.200 -0.134 0.000 0.808 190 S HN 0.732 nan 8.310 nan 0.000 0.478 191 W N 1.284 122.617 121.300 0.055 0.000 2.611 191 W HA 0.318 4.980 4.660 0.003 0.000 0.251 191 W C 1.736 178.374 176.519 0.199 0.000 1.265 191 W CA 0.016 57.468 57.345 0.177 0.000 1.295 191 W CB -0.219 29.331 29.460 0.150 0.000 1.129 191 W HN 0.091 nan 8.180 nan 0.000 0.630 192 R N 0.837 121.042 120.500 -0.491 0.000 2.509 192 R HA 0.267 4.609 4.340 0.003 0.000 0.300 192 R C 0.591 176.662 176.300 -0.383 0.000 0.985 192 R CA -0.177 55.718 56.100 -0.341 0.000 1.092 192 R CB -0.136 29.865 30.300 -0.499 0.000 1.237 192 R HN 0.193 nan 8.270 nan 0.000 0.546 193 L N 0.148 121.078 121.223 -0.488 0.000 3.843 193 L HA -0.318 4.024 4.340 0.003 0.000 0.411 193 L C 0.786 177.502 176.870 -0.257 0.000 1.205 193 L CA 0.813 55.281 54.840 -0.621 0.000 0.945 193 L CB -1.799 39.403 42.059 -1.428 0.000 1.929 193 L HN 0.663 nan 8.230 nan 0.000 0.934 194 G N -2.332 106.374 108.800 -0.156 0.000 2.238 194 G HA2 -0.231 3.731 3.960 0.003 0.000 0.217 194 G HA3 -0.231 3.731 3.960 0.003 0.000 0.217 194 G C 0.235 175.262 174.900 0.211 0.000 0.996 194 G CA 0.165 45.372 45.100 0.179 0.000 0.632 194 G HN 0.352 nan 8.290 nan 0.000 0.503 195 N N 2.297 120.904 118.700 -0.155 0.000 2.483 195 N HA 0.525 5.267 4.740 0.003 0.000 0.269 195 N C -2.341 172.602 175.510 -0.945 0.000 1.209 195 N CA -1.095 51.645 53.050 -0.517 0.000 0.969 195 N CB 1.454 39.618 38.487 -0.540 0.000 1.173 195 N HN 0.270 nan 8.380 nan 0.000 0.475 196 P HA 0.177 nan 4.420 nan 0.000 0.282 196 P C -0.544 176.177 177.300 -0.965 0.000 1.259 196 P CA -0.452 61.693 63.100 -1.592 0.000 0.826 196 P CB 1.178 32.341 31.700 -0.895 0.000 1.064 197 E N 1.448 121.205 120.200 -0.739 0.000 2.391 197 E HA 0.077 4.429 4.350 0.003 0.000 0.255 197 E C 0.102 176.521 176.600 -0.302 0.000 1.187 197 E CA -0.462 55.760 56.400 -0.297 0.000 0.941 197 E CB 0.192 30.026 29.700 0.224 0.000 1.010 197 E HN 0.308 nan 8.360 nan 0.000 0.458 198 Q N 0.397 119.946 119.800 -0.418 0.000 2.064 198 Q HA 0.090 4.432 4.340 0.003 0.000 0.213 198 Q C -1.003 174.848 176.000 -0.248 0.000 0.779 198 Q CA -0.264 55.378 55.803 -0.269 0.000 1.032 198 Q CB 0.266 28.856 28.738 -0.247 0.000 1.203 198 Q HN 0.543 nan 8.270 nan 0.000 0.457 199 Y N 2.088 122.311 120.300 -0.128 0.000 2.811 199 Y HA -0.145 4.407 4.550 0.003 0.000 0.334 199 Y C 1.068 176.974 175.900 0.011 0.000 1.247 199 Y CA 0.576 58.608 58.100 -0.113 0.000 1.526 199 Y CB 0.242 38.617 38.460 -0.140 0.000 1.284 199 Y HN 0.158 nan 8.280 nan 0.000 0.586 200 D N 1.555 122.121 120.400 0.277 0.000 2.792 200 D HA -0.266 4.376 4.640 0.003 0.000 0.231 200 D C 0.921 177.155 176.300 -0.110 0.000 1.160 200 D CA 0.828 54.890 54.000 0.105 0.000 0.697 200 D CB -0.783 40.109 40.800 0.154 0.000 1.070 200 D HN 0.656 nan 8.370 nan 0.000 0.426 201 L N -0.562 120.505 121.223 -0.261 0.000 2.240 201 L HA -0.102 4.240 4.340 0.003 0.000 0.211 201 L C 2.471 178.720 176.870 -1.034 0.000 1.106 201 L CA 0.242 54.684 54.840 -0.664 0.000 0.793 201 L CB -0.118 41.376 42.059 -0.942 0.000 0.927 201 L HN 0.153 nan 8.230 nan 0.000 0.446 202 L N 0.621 121.460 121.223 -0.640 0.000 1.990 202 L HA -0.285 4.057 4.340 0.003 0.000 0.213 202 L C 2.460 179.084 176.870 -0.409 0.000 1.072 202 L CA 2.239 56.816 54.840 -0.438 0.000 0.755 202 L CB -0.581 41.407 42.059 -0.118 0.000 0.889 202 L HN 0.331 nan 8.230 nan 0.000 0.432 203 E N -1.136 118.881 120.200 -0.306 0.000 2.110 203 E HA -0.295 4.057 4.350 0.003 0.000 0.193 203 E C 1.880 178.334 176.600 -0.244 0.000 0.988 203 E CA 1.476 57.743 56.400 -0.222 0.000 0.804 203 E CB -0.224 29.388 29.700 -0.146 0.000 0.745 203 E HN 0.665 nan 8.360 nan 0.000 0.458 204 D N -0.533 119.701 120.400 -0.277 0.000 2.084 204 D HA -0.108 4.533 4.640 0.003 0.000 0.194 204 D C 1.918 178.089 176.300 -0.216 0.000 0.990 204 D CA 1.834 55.747 54.000 -0.145 0.000 0.826 204 D CB -0.614 40.124 40.800 -0.103 0.000 0.971 204 D HN 0.294 nan 8.370 nan 0.000 0.453 205 G N 0.379 108.800 108.800 -0.631 0.000 2.446 205 G HA2 -0.223 3.739 3.960 0.003 0.000 0.217 205 G HA3 -0.223 3.739 3.960 0.003 0.000 0.217 205 G C 1.792 176.565 174.900 -0.212 0.000 1.168 205 G CA 0.733 45.453 45.100 -0.633 0.000 0.771 205 G HN 0.346 nan 8.290 nan 0.000 0.551 206 L N -0.152 120.937 121.223 -0.224 0.000 2.079 206 L HA -0.111 4.231 4.340 0.003 0.000 0.210 206 L C 2.962 179.725 176.870 -0.178 0.000 1.081 206 L CA 1.462 56.177 54.840 -0.209 0.000 0.752 206 L CB -0.240 41.613 42.059 -0.344 0.000 0.896 206 L HN 0.212 nan 8.230 nan 0.000 0.433 207 K N -1.558 118.689 120.400 -0.255 0.000 2.186 207 K HA -0.033 4.288 4.320 0.003 0.000 0.202 207 K C 1.682 178.019 176.600 -0.439 0.000 1.052 207 K CA 0.775 56.824 56.287 -0.397 0.000 0.965 207 K CB 0.136 32.247 32.500 -0.647 0.000 0.746 207 K HN 0.423 nan 8.250 nan 0.000 0.457 208 H N -1.089 118.024 119.070 0.073 0.000 3.058 208 H HA 0.270 4.827 4.556 0.003 0.000 0.258 208 H C 0.269 175.725 175.328 0.213 0.000 1.015 208 H CA -0.115 56.012 56.048 0.133 0.000 1.210 208 H CB 0.259 30.108 29.762 0.145 0.000 1.481 208 H HN 0.020 nan 8.280 nan 0.000 0.492 209 A N 1.718 124.750 122.820 0.353 0.000 2.546 209 A HA 0.030 4.352 4.320 0.003 0.000 0.243 209 A C 0.835 178.569 177.584 0.251 0.000 1.063 209 A CA 0.377 52.652 52.037 0.395 0.000 0.757 209 A CB 0.356 19.517 19.000 0.269 0.000 0.991 209 A HN 0.460 nan 8.150 nan 0.000 0.503 210 E N 0.922 121.261 120.200 0.231 0.000 2.441 210 E HA 0.242 4.594 4.350 0.003 0.000 0.212 210 E C 0.083 176.763 176.600 0.134 0.000 0.840 210 E CA 0.220 56.711 56.400 0.151 0.000 1.143 210 E CB 0.557 30.331 29.700 0.124 0.000 1.153 210 E HN 0.806 nan 8.360 nan 0.000 0.539 211 M N 1.030 120.722 119.600 0.153 0.000 2.465 211 M HA 0.418 4.900 4.480 0.003 0.000 0.284 211 M C -2.167 174.183 176.300 0.082 0.000 1.212 211 M CA -0.441 54.925 55.300 0.110 0.000 0.910 211 M CB 2.265 34.887 32.600 0.036 0.000 1.725 211 M HN -0.136 nan 8.290 nan 0.000 0.477 212 I N 3.798 124.396 120.570 0.047 0.000 2.499 212 I HA 0.406 4.578 4.170 0.003 0.000 0.288 212 I C -1.011 174.843 176.117 -0.439 0.000 1.048 212 I CA -0.981 60.177 61.300 -0.236 0.000 1.062 212 I CB 2.243 39.993 38.000 -0.416 0.000 1.238 212 I HN 0.378 nan 8.210 nan 0.000 0.426 213 V N 6.934 126.510 119.914 -0.563 0.000 2.304 213 V HA 0.253 4.374 4.120 0.003 0.000 0.269 213 V C -0.336 175.483 176.094 -0.459 0.000 1.036 213 V CA -0.330 61.670 62.300 -0.500 0.000 0.840 213 V CB 0.216 31.663 31.823 -0.627 0.000 1.036 213 V HN 0.384 nan 8.190 nan 0.000 0.466 214 F N 4.508 124.177 119.950 -0.468 0.000 2.464 214 F HA 0.243 4.772 4.527 0.003 0.000 0.353 214 F C 0.280 176.041 175.800 -0.066 0.000 1.191 214 F CA -0.110 57.644 58.000 -0.410 0.000 1.147 214 F CB 0.351 38.728 39.000 -1.040 0.000 1.294 214 F HN 0.492 nan 8.300 nan 0.000 0.583 215 W N 4.083 125.466 121.300 0.140 0.000 2.291 215 W HA 0.267 4.928 4.660 0.003 0.000 0.312 215 W C 0.728 177.474 176.519 0.378 0.000 1.061 215 W CA -1.123 56.411 57.345 0.316 0.000 1.296 215 W CB 1.301 31.033 29.460 0.453 0.000 1.223 215 W HN 0.503 nan 8.180 nan 0.000 0.421 216 S N 3.654 119.699 115.700 0.575 0.000 3.682 216 S HA -0.228 4.243 4.470 0.003 0.000 0.354 216 S C -0.294 174.471 174.600 0.274 0.000 1.034 216 S CA 1.363 59.733 58.200 0.283 0.000 1.084 216 S CB -1.238 61.906 63.200 -0.093 0.000 0.903 216 S HN 0.535 nan 8.310 nan 0.000 0.470 217 S N 0.905 116.794 115.700 0.315 0.000 2.707 217 S HA 0.547 5.018 4.470 0.003 0.000 0.303 217 S C -1.247 173.496 174.600 0.239 0.000 1.132 217 S CA -0.490 57.874 58.200 0.274 0.000 1.046 217 S CB 1.543 64.947 63.200 0.339 0.000 1.004 217 S HN 0.426 nan 8.310 nan 0.000 0.483 218 D N 5.531 126.008 120.400 0.128 0.000 2.502 218 D HA 0.412 5.054 4.640 0.003 0.000 0.301 218 D C -1.904 174.400 176.300 0.007 0.000 1.202 218 D CA -2.105 51.928 54.000 0.055 0.000 0.878 218 D CB 1.349 42.170 40.800 0.035 0.000 1.062 218 D HN 0.219 nan 8.370 nan 0.000 0.499 219 P HA -0.165 nan 4.420 nan 0.000 0.216 219 P C 1.291 178.556 177.300 -0.059 0.000 1.154 219 P CA 1.002 64.074 63.100 -0.048 0.000 0.865 219 P CB 0.495 32.150 31.700 -0.075 0.000 0.789 220 E N -0.863 119.314 120.200 -0.038 0.000 2.058 220 E HA -0.139 4.212 4.350 0.003 0.000 0.194 220 E C 2.039 178.641 176.600 0.003 0.000 0.997 220 E CA 1.593 58.021 56.400 0.046 0.000 0.801 220 E CB -1.384 28.357 29.700 0.068 0.000 0.746 220 E HN 0.268 nan 8.360 nan 0.000 0.450 221 T N 2.030 116.576 114.554 -0.013 0.000 2.701 221 T HA -0.062 4.290 4.350 0.003 0.000 0.263 221 T C 1.586 176.204 174.700 -0.137 0.000 1.040 221 T CA 1.198 63.256 62.100 -0.069 0.000 1.147 221 T CB -0.135 68.735 68.868 0.003 0.000 0.865 221 T HN 0.147 nan 8.240 nan 0.000 0.426 222 N N 0.984 119.621 118.700 -0.105 0.000 2.395 222 N HA -0.034 4.708 4.740 0.003 0.000 0.175 222 N C 1.329 176.766 175.510 -0.121 0.000 1.029 222 N CA 1.066 54.050 53.050 -0.111 0.000 0.897 222 N CB -0.005 38.432 38.487 -0.084 0.000 0.991 222 N HN 0.534 nan 8.380 nan 0.000 0.441 223 S N -1.091 114.529 115.700 -0.133 0.000 3.257 223 S HA -0.250 4.221 4.470 0.003 0.000 0.300 223 S C 1.152 175.690 174.600 -0.103 0.000 1.275 223 S CA 2.057 60.172 58.200 -0.142 0.000 1.023 223 S CB -1.979 61.096 63.200 -0.208 0.000 1.180 223 S HN 0.773 nan 8.310 nan 0.000 0.660 224 G N 1.114 109.875 108.800 -0.064 0.000 5.219 224 G HA2 -0.235 3.727 3.960 0.003 0.000 0.267 224 G HA3 -0.235 3.727 3.960 0.003 0.000 0.267 224 G C 0.035 174.958 174.900 0.037 0.000 1.495 224 G CA 0.086 45.165 45.100 -0.035 0.000 0.988 224 G HN 1.947 nan 8.290 nan 0.000 0.707 225 I N -1.711 118.821 120.570 -0.064 0.000 2.688 225 I HA 0.355 4.527 4.170 0.003 0.000 0.287 225 I C 0.446 176.448 176.117 -0.191 0.000 1.707 225 I CA -0.171 60.992 61.300 -0.230 0.000 1.043 225 I CB 0.457 38.279 38.000 -0.298 0.000 1.540 225 I HN 1.149 nan 8.210 nan 0.000 0.463 226 Y N 3.301 123.621 120.300 0.034 0.000 4.851 226 Y HA -0.304 4.248 4.550 0.003 0.000 0.235 226 Y C 0.959 176.876 175.900 0.028 0.000 0.998 226 Y CA 0.683 58.755 58.100 -0.048 0.000 1.980 226 Y CB -1.674 36.702 38.460 -0.140 0.000 1.561 226 Y HN 0.673 nan 8.280 nan 0.000 0.585 227 A N 0.395 123.276 122.820 0.101 0.000 2.713 227 A HA 0.613 4.935 4.320 0.003 0.000 0.296 227 A C 1.596 179.199 177.584 0.032 0.000 1.255 227 A CA 0.745 52.817 52.037 0.058 0.000 0.955 227 A CB -0.712 18.198 19.000 -0.151 0.000 1.149 227 A HN 1.136 nan 8.150 nan 0.000 0.538 228 G N 0.653 109.424 108.800 -0.048 0.000 2.700 228 G HA2 -0.362 3.600 3.960 0.003 0.000 0.350 228 G HA3 -0.362 3.600 3.960 0.003 0.000 0.350 228 G C 0.241 174.785 174.900 -0.594 0.000 1.250 228 G CA 1.493 46.413 45.100 -0.299 0.000 0.978 228 G HN 0.779 nan 8.290 nan 0.000 0.551 229 F N 1.526 121.473 119.950 -0.005 0.000 2.841 229 F HA 0.398 4.927 4.527 0.003 0.000 0.358 229 F C 1.586 177.366 175.800 -0.033 0.000 1.261 229 F CA -0.075 57.899 58.000 -0.043 0.000 1.233 229 F CB 1.035 39.995 39.000 -0.068 0.000 1.008 229 F HN 0.242 nan 8.300 nan 0.000 0.507 230 E N 0.323 120.574 120.200 0.085 0.000 2.118 230 E HA -0.187 4.165 4.350 0.003 0.000 0.195 230 E C 2.145 178.754 176.600 0.015 0.000 0.992 230 E CA 1.781 58.215 56.400 0.058 0.000 0.804 230 E CB -0.178 29.510 29.700 -0.019 0.000 0.741 230 E HN 0.420 nan 8.360 nan 0.000 0.458 231 S N 0.705 116.395 115.700 -0.016 0.000 2.593 231 S HA -0.008 4.464 4.470 0.003 0.000 0.217 231 S C 1.505 176.053 174.600 -0.087 0.000 0.966 231 S CA 0.173 58.341 58.200 -0.054 0.000 0.914 231 S CB -0.132 63.025 63.200 -0.072 0.000 0.776 231 S HN 0.156 nan 8.310 nan 0.000 0.523 232 N N 2.381 121.051 118.700 -0.049 0.000 2.069 232 N HA -0.143 4.599 4.740 0.003 0.000 0.191 232 N C 1.653 177.061 175.510 -0.169 0.000 1.031 232 N CA 1.783 54.791 53.050 -0.071 0.000 0.852 232 N CB -0.380 38.089 38.487 -0.031 0.000 1.018 232 N HN 0.604 nan 8.380 nan 0.000 0.423 233 I N 0.907 121.309 120.570 -0.279 0.000 2.614 233 I HA -0.186 3.986 4.170 0.003 0.000 0.258 233 I C 2.199 177.777 176.117 -0.899 0.000 1.189 233 I CA 0.682 61.661 61.300 -0.536 0.000 1.462 233 I CB -0.016 37.624 38.000 -0.601 0.000 1.092 233 I HN 0.173 nan 8.210 nan 0.000 0.442 234 R N 0.241 120.364 120.500 -0.628 0.000 2.075 234 R HA -0.112 4.230 4.340 0.003 0.000 0.232 234 R C 2.323 178.611 176.300 -0.020 0.000 1.126 234 R CA 1.209 57.100 56.100 -0.348 0.000 0.963 234 R CB -0.349 29.913 30.300 -0.064 0.000 0.858 234 R HN 0.330 nan 8.270 nan 0.000 0.435 235 R N 0.314 120.801 120.500 -0.022 0.000 2.148 235 R HA -0.120 4.222 4.340 0.003 0.000 0.223 235 R C 2.264 178.727 176.300 0.272 0.000 1.088 235 R CA 1.015 57.210 56.100 0.159 0.000 0.985 235 R CB -0.039 30.274 30.300 0.023 0.000 0.880 235 R HN 0.125 nan 8.270 nan 0.000 0.451 236 Q N 0.047 119.896 119.800 0.082 0.000 2.046 236 Q HA -0.157 4.185 4.340 0.003 0.000 0.200 236 Q C 1.463 177.618 176.000 0.258 0.000 0.975 236 Q CA 1.538 57.405 55.803 0.108 0.000 0.836 236 Q CB -0.102 28.624 28.738 -0.020 0.000 0.896 236 Q HN 0.268 nan 8.270 nan 0.000 0.428 237 W N 0.528 121.939 121.300 0.184 0.000 2.333 237 W HA -0.136 4.526 4.660 0.003 0.000 0.316 237 W C 2.030 178.626 176.519 0.128 0.000 1.215 237 W CA 0.806 58.274 57.345 0.204 0.000 1.278 237 W CB -1.196 28.316 29.460 0.086 0.000 1.154 237 W HN 0.242 nan 8.180 nan 0.000 0.486 238 L N 0.272 121.721 121.223 0.376 0.000 2.012 238 L HA -0.252 4.090 4.340 0.003 0.000 0.210 238 L C 2.574 179.545 176.870 0.168 0.000 1.073 238 L CA 1.889 56.901 54.840 0.287 0.000 0.748 238 L CB -1.035 41.282 42.059 0.430 0.000 0.891 238 L HN -0.047 nan 8.230 nan 0.000 0.431 239 K N 0.146 120.631 120.400 0.143 0.000 2.063 239 K HA -0.219 4.103 4.320 0.003 0.000 0.208 239 K C 1.464 178.058 176.600 -0.009 0.000 1.048 239 K CA 1.931 58.148 56.287 -0.115 0.000 0.928 239 K CB -0.039 32.447 32.500 -0.023 0.000 0.713 239 K HN 0.295 nan 8.250 nan 0.000 0.442 240 D N 0.523 120.994 120.400 0.118 0.000 2.347 240 D HA -0.066 4.576 4.640 0.003 0.000 0.215 240 D C 1.494 177.872 176.300 0.130 0.000 0.976 240 D CA 0.622 54.701 54.000 0.131 0.000 0.884 240 D CB 0.183 41.105 40.800 0.202 0.000 0.915 240 D HN 0.292 nan 8.370 nan 0.000 0.526 241 L N -0.540 120.766 121.223 0.138 0.000 2.592 241 L HA 0.179 4.521 4.340 0.003 0.000 0.227 241 L C 1.396 178.308 176.870 0.069 0.000 1.127 241 L CA 0.287 55.202 54.840 0.125 0.000 0.884 241 L CB 0.183 42.326 42.059 0.139 0.000 1.065 241 L HN 0.098 nan 8.230 nan 0.000 0.457 242 G N -0.075 108.741 108.800 0.025 0.000 2.141 242 G HA2 -0.228 3.734 3.960 0.003 0.000 0.231 242 G HA3 -0.228 3.734 3.960 0.003 0.000 0.231 242 G C 0.166 175.045 174.900 -0.035 0.000 0.984 242 G CA -0.077 45.020 45.100 -0.006 0.000 0.660 242 G HN 0.059 nan 8.290 nan 0.000 0.525 243 V N 1.789 121.665 119.914 -0.063 0.000 2.521 243 V HA 0.293 4.415 4.120 0.003 0.000 0.286 243 V C 0.387 176.337 176.094 -0.241 0.000 1.034 243 V CA -0.529 61.739 62.300 -0.053 0.000 1.045 243 V CB 1.150 33.026 31.823 0.090 0.000 0.974 243 V HN 0.283 nan 8.190 nan 0.000 0.480 244 D N 4.412 124.773 120.400 -0.065 0.000 2.304 244 D HA 0.347 4.988 4.640 0.003 0.000 0.250 244 D C -0.420 175.989 176.300 0.181 0.000 1.107 244 D CA 0.321 54.294 54.000 -0.044 0.000 0.885 244 D CB 1.019 41.839 40.800 0.034 0.000 1.192 244 D HN 0.402 nan 8.370 nan 0.000 0.436 245 F N 1.020 121.042 119.950 0.120 0.000 2.426 245 F HA 0.343 4.871 4.527 0.003 0.000 0.348 245 F C 0.097 175.970 175.800 0.123 0.000 1.124 245 F CA -1.066 57.035 58.000 0.170 0.000 1.008 245 F CB 1.700 40.890 39.000 0.317 0.000 1.139 245 F HN -0.138 nan 8.300 nan 0.000 0.452 246 V N 4.387 124.387 119.914 0.143 0.000 2.448 246 V HA 0.375 4.497 4.120 0.003 0.000 0.295 246 V C -0.744 175.252 176.094 -0.162 0.000 1.025 246 V CA -0.823 61.468 62.300 -0.015 0.000 0.859 246 V CB 1.828 33.526 31.823 -0.209 0.000 0.988 246 V HN 0.456 nan 8.190 nan 0.000 0.431 247 F N 4.787 124.731 119.950 -0.010 0.000 2.426 247 F HA 0.614 5.142 4.527 0.003 0.000 0.348 247 F C 0.167 175.966 175.800 -0.001 0.000 1.124 247 F CA -0.607 57.429 58.000 0.060 0.000 1.008 247 F CB 1.537 40.597 39.000 0.100 0.000 1.139 247 F HN 0.249 nan 8.300 nan 0.000 0.452 248 I N 3.844 124.430 120.570 0.027 0.000 2.359 248 I HA 0.347 4.519 4.170 0.003 0.000 0.284 248 I C -1.028 175.163 176.117 0.124 0.000 1.018 248 I CA -0.244 60.987 61.300 -0.115 0.000 1.173 248 I CB 1.048 38.583 38.000 -0.774 0.000 1.326 248 I HN 0.458 nan 8.210 nan 0.000 0.462 249 D N 7.870 128.439 120.400 0.282 0.000 2.878 249 D HA 0.238 4.879 4.640 0.003 0.000 0.211 249 D C -2.394 174.149 176.300 0.405 0.000 1.271 249 D CA -1.551 52.648 54.000 0.333 0.000 0.845 249 D CB 3.269 44.271 40.800 0.338 0.000 1.679 249 D HN 0.003 nan 8.370 nan 0.000 0.536 250 P HA -0.090 nan 4.420 nan 0.000 0.218 250 P C -0.085 177.486 177.300 0.452 0.000 1.148 250 P CA 1.116 64.381 63.100 0.275 0.000 0.822 250 P CB 0.025 31.841 31.700 0.193 0.000 0.784 251 H N -0.820 118.426 119.070 0.292 0.000 2.459 251 H HA 0.336 4.894 4.556 0.003 0.000 0.332 251 H C -0.352 174.939 175.328 -0.061 0.000 1.094 251 H CA -1.132 54.986 56.048 0.117 0.000 1.224 251 H CB 0.721 30.438 29.762 -0.075 0.000 1.449 251 H HN -0.157 nan 8.280 nan 0.000 0.484 252 M N 6.199 125.275 119.600 -0.873 0.000 2.760 252 M HA -0.029 4.453 4.480 0.003 0.000 0.314 252 M C -0.366 175.074 176.300 -1.433 0.000 1.582 252 M CA -0.300 54.042 55.300 -1.596 0.000 1.484 252 M CB -0.722 30.623 32.600 -2.093 0.000 1.621 252 M HN 0.678 nan 8.290 nan 0.000 0.470 253 N N 2.267 120.339 118.700 -1.047 0.000 2.260 253 N HA -0.050 4.692 4.740 0.003 0.000 0.230 253 N C 0.584 175.610 175.510 -0.806 0.000 1.323 253 N CA 0.148 52.659 53.050 -0.898 0.000 0.897 253 N CB 0.289 38.550 38.487 -0.377 0.000 1.146 253 N HN 0.458 nan 8.380 nan 0.000 0.460 254 H N -1.199 117.672 119.070 -0.332 0.000 2.456 254 H HA -0.054 4.503 4.556 0.003 0.000 0.296 254 H C 1.179 176.309 175.328 -0.331 0.000 1.079 254 H CA 1.770 57.651 56.048 -0.279 0.000 1.322 254 H CB -0.471 29.199 29.762 -0.154 0.000 1.388 254 H HN 0.635 nan 8.280 nan 0.000 0.538 255 T N 0.703 115.077 114.554 -0.300 0.000 2.812 255 T HA 0.003 4.355 4.350 0.003 0.000 0.264 255 T C 2.373 176.594 174.700 -0.797 0.000 1.042 255 T CA 1.010 62.877 62.100 -0.389 0.000 1.140 255 T CB -0.242 68.457 68.868 -0.281 0.000 0.870 255 T HN 0.436 nan 8.240 nan 0.000 0.445 256 A N 1.965 124.007 122.820 -1.297 0.000 1.933 256 A HA -0.086 4.236 4.320 0.003 0.000 0.218 256 A C 2.326 179.421 177.584 -0.815 0.000 1.175 256 A CA 1.149 52.186 52.037 -1.666 0.000 0.628 256 A CB -0.450 17.658 19.000 -1.486 0.000 0.814 256 A HN 0.396 nan 8.150 nan 0.000 0.444 257 R N -1.333 118.791 120.500 -0.628 0.000 2.189 257 R HA -0.036 4.306 4.340 0.003 0.000 0.223 257 R C 1.882 178.018 176.300 -0.273 0.000 1.092 257 R CA 1.229 57.082 56.100 -0.411 0.000 0.989 257 R CB -0.308 29.795 30.300 -0.327 0.000 0.876 257 R HN 0.515 nan 8.270 nan 0.000 0.457 258 L N -0.233 120.826 121.223 -0.274 0.000 2.200 258 L HA -0.003 4.339 4.340 0.003 0.000 0.200 258 L C 1.449 178.255 176.870 -0.106 0.000 1.072 258 L CA 1.033 55.775 54.840 -0.164 0.000 0.787 258 L CB 0.640 42.616 42.059 -0.138 0.000 0.957 258 L HN -0.006 nan 8.230 nan 0.000 0.459 259 V N -3.139 116.712 119.914 -0.105 0.000 3.166 259 V HA 0.625 4.747 4.120 0.003 0.000 0.332 259 V C 0.696 176.923 176.094 0.221 0.000 1.434 259 V CA -0.255 62.105 62.300 0.100 0.000 1.121 259 V CB -0.756 31.258 31.823 0.318 0.000 1.062 259 V HN 0.226 nan 8.190 nan 0.000 0.489 260 A N 0.468 123.288 122.820 -0.000 0.000 2.462 260 A HA 0.409 4.731 4.320 0.003 0.000 0.243 260 A C 0.860 178.558 177.584 0.190 0.000 1.076 260 A CA 0.581 52.719 52.037 0.167 0.000 0.773 260 A CB 0.165 19.104 19.000 -0.102 0.000 1.010 260 A HN 0.440 nan 8.150 nan 0.000 0.493 261 D N -0.349 120.209 120.400 0.263 0.000 2.423 261 D HA 0.167 4.809 4.640 0.003 0.000 0.212 261 D C 0.039 176.435 176.300 0.160 0.000 1.060 261 D CA 0.910 55.004 54.000 0.156 0.000 0.872 261 D CB 0.510 41.383 40.800 0.123 0.000 1.012 261 D HN 0.469 nan 8.370 nan 0.000 0.503 262 K N -0.226 120.300 120.400 0.210 0.000 2.572 262 K HA 0.282 4.604 4.320 0.003 0.000 0.263 262 K C -2.399 174.360 176.600 0.265 0.000 0.932 262 K CA -0.670 55.736 56.287 0.198 0.000 0.838 262 K CB 1.486 34.055 32.500 0.115 0.000 1.366 262 K HN -0.113 nan 8.250 nan 0.000 0.425 263 W N 6.458 127.817 121.300 0.098 0.000 2.739 263 W HA 0.661 5.322 4.660 0.003 0.000 0.331 263 W C -1.863 174.843 176.519 0.312 0.000 1.049 263 W CA -0.959 56.451 57.345 0.109 0.000 1.234 263 W CB 0.936 30.422 29.460 0.044 0.000 1.404 263 W HN 0.306 nan 8.180 nan 0.000 0.477 264 F N 4.015 123.705 119.950 -0.433 0.000 2.480 264 F HA 0.470 4.999 4.527 0.003 0.000 0.329 264 F C 0.373 175.680 175.800 -0.822 0.000 1.091 264 F CA -1.820 55.834 58.000 -0.575 0.000 0.972 264 F CB 1.907 40.728 39.000 -0.299 0.000 1.150 264 F HN 0.292 nan 8.300 nan 0.000 0.467 265 S N 5.348 120.690 115.700 -0.596 0.000 2.130 265 S HA 0.399 4.870 4.470 0.003 0.000 0.165 265 S C -2.796 171.709 174.600 -0.160 0.000 1.677 265 S CA -1.441 56.530 58.200 -0.381 0.000 1.227 265 S CB 0.054 62.919 63.200 -0.558 0.000 1.115 265 S HN 0.271 nan 8.310 nan 0.000 0.452 266 P HA 0.209 nan 4.420 nan 0.000 0.275 266 P C -0.488 176.815 177.300 0.004 0.000 1.228 266 P CA -0.420 62.669 63.100 -0.018 0.000 0.786 266 P CB 0.733 32.477 31.700 0.074 0.000 0.927 267 K N 1.827 122.212 120.400 -0.025 0.000 2.336 267 K HA 0.127 4.449 4.320 0.003 0.000 0.262 267 K C 0.881 177.466 176.600 -0.024 0.000 0.992 267 K CA -0.359 55.911 56.287 -0.027 0.000 0.927 267 K CB -0.060 32.409 32.500 -0.052 0.000 0.956 267 K HN 0.499 nan 8.250 nan 0.000 0.495 268 I N -1.522 119.023 120.570 -0.042 0.000 2.815 268 I HA 0.060 4.232 4.170 0.003 0.000 0.291 268 I C 0.978 176.968 176.117 -0.212 0.000 1.209 268 I CA 0.342 61.586 61.300 -0.094 0.000 1.431 268 I CB -0.128 37.822 38.000 -0.082 0.000 1.351 268 I HN 0.831 nan 8.210 nan 0.000 0.585 269 G N 3.455 111.937 108.800 -0.530 0.000 2.225 269 G HA2 -0.301 3.661 3.960 0.003 0.000 0.267 269 G HA3 -0.301 3.661 3.960 0.003 0.000 0.267 269 G C 0.533 175.214 174.900 -0.365 0.000 1.024 269 G CA 0.670 45.130 45.100 -1.068 0.000 0.784 269 G HN 1.335 nan 8.290 nan 0.000 0.507 270 T N -3.951 110.573 114.554 -0.051 0.000 3.091 270 T HA 0.271 4.623 4.350 0.003 0.000 0.277 270 T C 1.290 176.267 174.700 0.462 0.000 0.996 270 T CA 0.782 63.028 62.100 0.242 0.000 0.897 270 T CB 0.382 69.303 68.868 0.089 0.000 1.109 270 T HN 0.169 nan 8.240 nan 0.000 0.534 271 D N 2.619 123.410 120.400 0.652 0.000 2.123 271 D HA -0.190 4.452 4.640 0.003 0.000 0.196 271 D C 1.968 178.804 176.300 0.894 0.000 0.992 271 D CA 1.771 56.282 54.000 0.853 0.000 0.833 271 D CB -0.235 41.139 40.800 0.957 0.000 0.954 271 D HN 0.708 nan 8.370 nan 0.000 0.455 272 H N 0.684 120.149 119.070 0.657 0.000 2.543 272 H HA 0.136 4.693 4.556 0.003 0.000 0.286 272 H C 1.791 177.586 175.328 0.779 0.000 1.037 272 H CA 0.959 57.361 56.048 0.591 0.000 1.250 272 H CB -0.681 29.436 29.762 0.592 0.000 1.373 272 H HN 0.074 nan 8.280 nan 0.000 0.580 273 A N 1.941 125.077 122.820 0.526 0.000 1.930 273 A HA 0.025 4.347 4.320 0.003 0.000 0.217 273 A C 2.705 180.497 177.584 0.346 0.000 1.175 273 A CA 0.981 53.135 52.037 0.194 0.000 0.627 273 A CB -0.626 18.163 19.000 -0.350 0.000 0.815 273 A HN 0.362 nan 8.150 nan 0.000 0.443 274 L N 0.371 121.839 121.223 0.408 0.000 2.109 274 L HA -0.133 4.208 4.340 0.003 0.000 0.207 274 L C 3.000 180.153 176.870 0.472 0.000 1.086 274 L CA 1.610 56.706 54.840 0.425 0.000 0.760 274 L CB -0.751 41.615 42.059 0.511 0.000 0.910 274 L HN 0.612 nan 8.230 nan 0.000 0.437 275 S N -0.168 115.830 115.700 0.496 0.000 2.383 275 S HA -0.158 4.314 4.470 0.003 0.000 0.227 275 S C 1.927 176.583 174.600 0.093 0.000 1.026 275 S CA 0.894 59.216 58.200 0.204 0.000 0.981 275 S CB -0.838 62.333 63.200 -0.049 0.000 0.818 275 S HN 0.290 nan 8.310 nan 0.000 0.472 276 F N 2.332 122.465 119.950 0.304 0.000 2.146 276 F HA 0.078 4.606 4.527 0.003 0.000 0.298 276 F C 2.932 178.774 175.800 0.069 0.000 1.096 276 F CA 0.809 58.919 58.000 0.183 0.000 1.275 276 F CB -0.511 38.589 39.000 0.166 0.000 1.008 276 F HN 0.317 nan 8.300 nan 0.000 0.480 277 A N 0.178 123.190 122.820 0.320 0.000 1.969 277 A HA -0.125 4.196 4.320 0.003 0.000 0.218 277 A C 2.136 179.756 177.584 0.060 0.000 1.169 277 A CA 1.365 53.506 52.037 0.173 0.000 0.635 277 A CB -0.933 18.177 19.000 0.184 0.000 0.810 277 A HN 0.416 nan 8.150 nan 0.000 0.445 278 I N -0.492 120.040 120.570 -0.063 0.000 2.286 278 I HA -0.216 3.956 4.170 0.003 0.000 0.245 278 I C 2.963 178.614 176.117 -0.776 0.000 1.104 278 I CA 0.928 61.963 61.300 -0.443 0.000 1.397 278 I CB -0.330 37.335 38.000 -0.558 0.000 1.072 278 I HN 0.347 nan 8.210 nan 0.000 0.417 279 A N 0.297 122.851 122.820 -0.443 0.000 1.902 279 A HA -0.290 4.032 4.320 0.003 0.000 0.217 279 A C 2.293 179.847 177.584 -0.050 0.000 1.181 279 A CA 1.530 53.454 52.037 -0.188 0.000 0.623 279 A CB -1.091 18.003 19.000 0.157 0.000 0.818 279 A HN 0.508 nan 8.150 nan 0.000 0.443 280 Y N 1.398 121.611 120.300 -0.145 0.000 2.081 280 Y HA -0.265 4.287 4.550 0.003 0.000 0.280 280 Y C 2.695 178.559 175.900 -0.060 0.000 1.163 280 Y CA 2.622 60.646 58.100 -0.127 0.000 1.135 280 Y CB -0.772 37.607 38.460 -0.134 0.000 0.970 280 Y HN 0.328 nan 8.280 nan 0.000 0.498 281 T N -0.099 114.514 114.554 0.099 0.000 2.720 281 T HA -0.245 4.107 4.350 0.003 0.000 0.268 281 T C 1.435 176.233 174.700 0.163 0.000 1.037 281 T CA 1.746 63.898 62.100 0.087 0.000 1.144 281 T CB -0.571 68.341 68.868 0.072 0.000 0.864 281 T HN 0.487 nan 8.240 nan 0.000 0.444 282 W N 1.273 122.588 121.300 0.025 0.000 2.388 282 W HA 0.170 4.832 4.660 0.003 0.000 0.294 282 W C 2.092 178.653 176.519 0.070 0.000 1.212 282 W CA -0.077 57.300 57.345 0.052 0.000 1.271 282 W CB -1.367 28.094 29.460 0.002 0.000 1.126 282 W HN 0.283 nan 8.180 nan 0.000 0.535 283 L N 0.172 121.488 121.223 0.155 0.000 2.056 283 L HA -0.191 4.151 4.340 0.003 0.000 0.207 283 L C 2.574 179.455 176.870 0.019 0.000 1.078 283 L CA 1.125 56.007 54.840 0.069 0.000 0.749 283 L CB -0.829 41.162 42.059 -0.113 0.000 0.901 283 L HN -0.218 nan 8.230 nan 0.000 0.433 284 K N 0.549 120.867 120.400 -0.136 0.000 2.147 284 K HA -0.125 4.197 4.320 0.003 0.000 0.205 284 K C 1.421 178.016 176.600 -0.008 0.000 1.049 284 K CA 1.279 57.473 56.287 -0.155 0.000 0.936 284 K CB -0.090 32.235 32.500 -0.291 0.000 0.722 284 K HN 0.498 nan 8.250 nan 0.000 0.446 285 E N 0.494 120.741 120.200 0.079 0.000 2.501 285 E HA 0.031 4.382 4.350 0.003 0.000 0.200 285 E C -0.679 175.996 176.600 0.125 0.000 1.016 285 E CA -0.186 56.276 56.400 0.104 0.000 0.921 285 E CB 0.369 30.149 29.700 0.134 0.000 1.034 285 E HN 0.153 nan 8.360 nan 0.000 0.468 286 D N 1.512 122.017 120.400 0.175 0.000 2.882 286 D HA -0.142 4.500 4.640 0.003 0.000 0.229 286 D C -0.208 176.157 176.300 0.109 0.000 1.167 286 D CA 1.329 55.425 54.000 0.160 0.000 0.759 286 D CB -1.398 39.425 40.800 0.039 0.000 1.088 286 D HN 0.285 nan 8.370 nan 0.000 0.425 287 S N 0.215 116.041 115.700 0.211 0.000 3.965 287 S HA 0.433 4.905 4.470 0.003 0.000 0.195 287 S C -0.181 174.382 174.600 -0.061 0.000 1.449 287 S CA -0.674 57.560 58.200 0.056 0.000 0.965 287 S CB -0.293 62.957 63.200 0.084 0.000 1.459 287 S HN 0.412 nan 8.310 nan 0.000 0.476 288 Y N -2.321 117.840 120.300 -0.232 0.000 2.713 288 Y HA 0.559 5.111 4.550 0.003 0.000 0.335 288 Y C -1.250 174.530 175.900 -0.200 0.000 1.222 288 Y CA -1.506 56.396 58.100 -0.330 0.000 1.061 288 Y CB 0.277 38.588 38.460 -0.249 0.000 1.314 288 Y HN 0.141 nan 8.280 nan 0.000 0.453 289 D N 2.147 122.440 120.400 -0.179 0.000 2.455 289 D HA 0.140 4.782 4.640 0.003 0.000 0.234 289 D C 0.399 176.573 176.300 -0.209 0.000 1.224 289 D CA 0.280 54.162 54.000 -0.196 0.000 0.999 289 D CB 0.613 41.325 40.800 -0.147 0.000 1.072 289 D HN 0.718 nan 8.370 nan 0.000 0.514 290 K N 1.738 121.871 120.400 -0.444 0.000 2.097 290 K HA -0.169 4.153 4.320 0.003 0.000 0.206 290 K C 1.460 177.980 176.600 -0.133 0.000 1.049 290 K CA 1.045 57.108 56.287 -0.372 0.000 0.933 290 K CB 0.355 32.606 32.500 -0.416 0.000 0.717 290 K HN 0.242 nan 8.250 nan 0.000 0.442 291 E N 0.249 120.390 120.200 -0.099 0.000 2.051 291 E HA -0.200 4.152 4.350 0.003 0.000 0.192 291 E C 1.750 178.336 176.600 -0.023 0.000 0.991 291 E CA 1.190 57.557 56.400 -0.054 0.000 0.799 291 E CB -0.416 29.255 29.700 -0.050 0.000 0.748 291 E HN 0.337 nan 8.360 nan 0.000 0.449 292 Y N 0.823 121.047 120.300 -0.126 0.000 2.097 292 Y HA -0.280 4.272 4.550 0.003 0.000 0.282 292 Y C 2.120 177.954 175.900 -0.110 0.000 1.152 292 Y CA 1.507 59.533 58.100 -0.123 0.000 1.136 292 Y CB -0.209 38.188 38.460 -0.105 0.000 0.975 292 Y HN -0.117 nan 8.280 nan 0.000 0.498 293 V N 0.408 120.417 119.914 0.157 0.000 2.343 293 V HA -0.352 3.769 4.120 0.003 0.000 0.247 293 V C 2.643 178.689 176.094 -0.079 0.000 1.051 293 V CA 1.816 64.106 62.300 -0.017 0.000 1.036 293 V CB -1.572 30.104 31.823 -0.244 0.000 0.654 293 V HN 0.593 nan 8.190 nan 0.000 0.451 294 A N -0.262 122.526 122.820 -0.053 0.000 1.972 294 A HA -0.076 4.245 4.320 0.003 0.000 0.219 294 A C 2.326 179.889 177.584 -0.034 0.000 1.169 294 A CA 2.162 54.187 52.037 -0.019 0.000 0.635 294 A CB -0.544 18.447 19.000 -0.015 0.000 0.810 294 A HN 0.583 nan 8.150 nan 0.000 0.446 295 A N -0.653 122.106 122.820 -0.101 0.000 1.943 295 A HA 0.035 4.357 4.320 0.003 0.000 0.213 295 A C 1.443 178.911 177.584 -0.192 0.000 1.181 295 A CA 1.060 53.007 52.037 -0.150 0.000 0.653 295 A CB -0.097 18.773 19.000 -0.216 0.000 0.833 295 A HN 0.478 nan 8.150 nan 0.000 0.451 296 N N -0.209 118.328 118.700 -0.272 0.000 2.204 296 N HA 0.383 5.125 4.740 0.003 0.000 0.219 296 N C -0.175 175.409 175.510 0.124 0.000 1.151 296 N CA 0.696 53.614 53.050 -0.222 0.000 0.867 296 N CB 0.822 38.861 38.487 -0.746 0.000 1.043 296 N HN 0.421 nan 8.380 nan 0.000 0.516 297 A N 0.112 123.023 122.820 0.152 0.000 2.380 297 A HA 0.596 4.918 4.320 0.003 0.000 0.315 297 A C -1.280 176.516 177.584 0.353 0.000 1.101 297 A CA -0.485 51.747 52.037 0.325 0.000 0.771 297 A CB 1.437 20.607 19.000 0.282 0.000 1.287 297 A HN 0.329 nan 8.150 nan 0.000 0.436 298 H N -0.416 118.858 119.070 0.341 0.000 2.589 298 H HA 0.516 5.074 4.556 0.003 0.000 0.351 298 H C 0.792 176.321 175.328 0.334 0.000 1.074 298 H CA 0.493 56.704 56.048 0.271 0.000 1.203 298 H CB 1.489 31.374 29.762 0.205 0.000 1.558 298 H HN 1.708 nan 8.280 nan 0.000 0.522 299 G N 3.608 112.189 108.800 -0.363 0.000 2.155 299 G HA2 -0.388 3.574 3.960 0.003 0.000 0.257 299 G HA3 -0.388 3.574 3.960 0.003 0.000 0.257 299 G C 0.817 175.761 174.900 0.074 0.000 0.983 299 G CA 0.631 45.605 45.100 -0.210 0.000 0.676 299 G HN 0.619 nan 8.290 nan 0.000 0.528 300 F N 1.225 121.144 119.950 -0.051 0.000 2.171 300 F HA 0.046 4.575 4.527 0.003 0.000 0.300 300 F C 2.363 178.171 175.800 0.013 0.000 1.090 300 F CA 2.366 60.263 58.000 -0.172 0.000 1.293 300 F CB 0.010 38.860 39.000 -0.250 0.000 1.013 300 F HN 0.287 nan 8.300 nan 0.000 0.486 301 E N 0.520 120.759 120.200 0.064 0.000 2.058 301 E HA -0.228 4.123 4.350 0.003 0.000 0.194 301 E C 1.986 178.551 176.600 -0.060 0.000 0.997 301 E CA 1.955 58.357 56.400 0.003 0.000 0.801 301 E CB -0.420 29.315 29.700 0.059 0.000 0.746 301 E HN 0.465 nan 8.360 nan 0.000 0.450 302 E N -0.536 119.659 120.200 -0.008 0.000 2.072 302 E HA -0.150 4.201 4.350 0.003 0.000 0.191 302 E C 1.652 178.270 176.600 0.029 0.000 0.985 302 E CA 0.959 57.366 56.400 0.013 0.000 0.801 302 E CB -0.399 29.327 29.700 0.043 0.000 0.750 302 E HN 0.357 nan 8.360 nan 0.000 0.452 303 W N 1.529 122.732 121.300 -0.163 0.000 2.338 303 W HA -0.182 4.479 4.660 0.003 0.000 0.304 303 W C 2.319 178.711 176.519 -0.212 0.000 1.212 303 W CA 2.180 59.445 57.345 -0.133 0.000 1.264 303 W CB -0.470 28.888 29.460 -0.169 0.000 1.142 303 W HN 0.075 nan 8.180 nan 0.000 0.512 304 A N 0.165 122.724 122.820 -0.434 0.000 1.908 304 A HA -0.255 4.067 4.320 0.003 0.000 0.218 304 A C 1.767 179.129 177.584 -0.370 0.000 1.181 304 A CA 2.188 53.894 52.037 -0.553 0.000 0.627 304 A CB -1.072 17.628 19.000 -0.501 0.000 0.818 304 A HN 0.320 nan 8.150 nan 0.000 0.445 305 D N -1.787 118.474 120.400 -0.231 0.000 2.144 305 D HA -0.162 4.480 4.640 0.003 0.000 0.199 305 D C 1.640 177.809 176.300 -0.218 0.000 0.984 305 D CA 1.560 55.454 54.000 -0.176 0.000 0.834 305 D CB -0.392 40.350 40.800 -0.097 0.000 0.955 305 D HN 0.650 nan 8.370 nan 0.000 0.465 306 Y N 1.690 121.788 120.300 -0.338 0.000 2.163 306 Y HA -0.210 4.342 4.550 0.003 0.000 0.288 306 Y C 2.245 177.841 175.900 -0.506 0.000 1.136 306 Y CA 1.119 58.988 58.100 -0.385 0.000 1.147 306 Y CB -0.388 37.845 38.460 -0.377 0.000 0.987 306 Y HN -0.224 nan 8.280 nan 0.000 0.509 307 V N 0.793 120.319 119.914 -0.647 0.000 2.392 307 V HA -0.319 3.803 4.120 0.003 0.000 0.249 307 V C 2.277 178.125 176.094 -0.410 0.000 1.059 307 V CA 1.995 63.915 62.300 -0.633 0.000 1.051 307 V CB -0.763 30.689 31.823 -0.618 0.000 0.658 307 V HN 0.445 nan 8.190 nan 0.000 0.455 308 L N 0.183 121.206 121.223 -0.335 0.000 2.552 308 L HA 0.217 4.559 4.340 0.003 0.000 0.227 308 L C 1.823 178.564 176.870 -0.214 0.000 1.146 308 L CA 0.897 55.634 54.840 -0.172 0.000 0.858 308 L CB -0.545 41.392 42.059 -0.203 0.000 0.969 308 L HN 0.559 nan 8.230 nan 0.000 0.451 309 G N -0.016 108.538 108.800 -0.410 0.000 2.157 309 G HA2 -0.305 3.656 3.960 0.003 0.000 0.248 309 G HA3 -0.305 3.656 3.960 0.003 0.000 0.248 309 G C 0.984 175.714 174.900 -0.284 0.000 0.979 309 G CA 0.435 45.285 45.100 -0.418 0.000 0.650 309 G HN 0.368 nan 8.290 nan 0.000 0.529 310 K N -0.143 120.118 120.400 -0.231 0.000 2.283 310 K HA -0.006 4.316 4.320 0.003 0.000 0.202 310 K C 2.678 179.204 176.600 -0.123 0.000 1.048 310 K CA 1.753 57.950 56.287 -0.151 0.000 0.948 310 K CB -0.096 32.332 32.500 -0.120 0.000 0.742 310 K HN 0.624 nan 8.250 nan 0.000 0.458 311 T N -1.112 113.359 114.554 -0.137 0.000 3.034 311 T HA -0.036 4.316 4.350 0.003 0.000 0.248 311 T C 1.229 175.888 174.700 -0.069 0.000 1.040 311 T CA 0.672 62.735 62.100 -0.062 0.000 1.107 311 T CB 0.105 68.991 68.868 0.031 0.000 0.932 311 T HN 0.134 nan 8.240 nan 0.000 0.474 312 D N 0.263 120.571 120.400 -0.154 0.000 2.431 312 D HA 0.282 4.923 4.640 0.003 0.000 0.213 312 D C 1.585 177.784 176.300 -0.169 0.000 1.130 312 D CA 0.327 54.246 54.000 -0.135 0.000 0.834 312 D CB -0.410 40.307 40.800 -0.137 0.000 0.985 312 D HN 0.571 nan 8.370 nan 0.000 0.504 313 G N -0.008 108.679 108.800 -0.188 0.000 2.168 313 G HA2 -0.257 3.705 3.960 0.003 0.000 0.263 313 G HA3 -0.257 3.705 3.960 0.003 0.000 0.263 313 G C 0.198 174.965 174.900 -0.222 0.000 0.977 313 G CA 0.692 45.691 45.100 -0.169 0.000 0.659 313 G HN 0.454 nan 8.290 nan 0.000 0.533 314 T N 2.305 116.656 114.554 -0.338 0.000 2.977 314 T HA 0.517 4.869 4.350 0.003 0.000 0.346 314 T C -2.677 171.630 174.700 -0.655 0.000 1.140 314 T CA -1.017 60.813 62.100 -0.450 0.000 1.040 314 T CB 2.433 71.019 68.868 -0.471 0.000 1.046 314 T HN 0.036 nan 8.240 nan 0.000 0.494 315 P HA 0.140 nan 4.420 nan 0.000 0.267 315 P C 0.064 176.792 177.300 -0.953 0.000 1.209 315 P CA -0.533 62.235 63.100 -0.553 0.000 0.763 315 P CB 0.478 31.993 31.700 -0.309 0.000 0.816 316 K N 2.495 122.243 120.400 -1.088 0.000 3.000 316 K HA 0.090 4.412 4.320 0.003 0.000 0.265 316 K C 0.674 176.681 176.600 -0.989 0.000 1.260 316 K CA 0.179 55.702 56.287 -1.274 0.000 1.209 316 K CB -1.366 30.538 32.500 -0.994 0.000 1.484 316 K HN 0.486 nan 8.250 nan 0.000 0.283 317 T N -3.298 110.677 114.554 -0.965 0.000 2.748 317 T HA 0.004 4.356 4.350 0.003 0.000 0.304 317 T C 1.649 176.260 174.700 -0.148 0.000 1.041 317 T CA -0.506 61.156 62.100 -0.730 0.000 1.033 317 T CB 0.775 69.390 68.868 -0.422 0.000 0.995 317 T HN 0.376 nan 8.240 nan 0.000 0.536 318 C N 0.827 120.083 119.300 -0.074 0.000 2.450 318 C HA 0.037 4.498 4.460 0.003 0.000 0.279 318 C C 2.812 177.786 174.990 -0.026 0.000 1.335 318 C CA 0.450 59.467 59.018 -0.002 0.000 1.749 318 C CB -1.434 26.313 27.740 0.012 0.000 1.963 318 C HN 0.977 nan 8.230 nan 0.000 0.501 319 E N -0.191 119.991 120.200 -0.029 0.000 2.110 319 E HA -0.203 4.149 4.350 0.003 0.000 0.193 319 E C 1.623 178.203 176.600 -0.033 0.000 0.988 319 E CA 1.126 57.502 56.400 -0.039 0.000 0.804 319 E CB -0.352 29.330 29.700 -0.030 0.000 0.745 319 E HN 0.852 nan 8.360 nan 0.000 0.458 320 W N 1.266 122.441 121.300 -0.208 0.000 2.355 320 W HA -0.137 4.525 4.660 0.003 0.000 0.309 320 W C 2.233 178.624 176.519 -0.212 0.000 1.206 320 W CA 2.162 59.370 57.345 -0.228 0.000 1.284 320 W CB -0.459 28.813 29.460 -0.313 0.000 1.145 320 W HN 0.040 nan 8.180 nan 0.000 0.502 321 A N 0.193 122.860 122.820 -0.255 0.000 1.933 321 A HA -0.252 4.069 4.320 0.003 0.000 0.218 321 A C 2.021 179.377 177.584 -0.380 0.000 1.175 321 A CA 1.926 53.674 52.037 -0.482 0.000 0.628 321 A CB -1.103 17.837 19.000 -0.100 0.000 0.814 321 A HN 0.564 nan 8.150 nan 0.000 0.444 322 E N -0.292 119.758 120.200 -0.249 0.000 2.077 322 E HA -0.249 4.103 4.350 0.003 0.000 0.193 322 E C 2.001 178.458 176.600 -0.238 0.000 0.989 322 E CA 1.320 57.590 56.400 -0.217 0.000 0.800 322 E CB -0.170 29.432 29.700 -0.163 0.000 0.746 322 E HN 0.756 nan 8.360 nan 0.000 0.452 323 E N -0.171 119.868 120.200 -0.268 0.000 2.153 323 E HA -0.203 4.149 4.350 0.003 0.000 0.194 323 E C 1.868 178.288 176.600 -0.299 0.000 0.988 323 E CA 0.940 57.190 56.400 -0.249 0.000 0.811 323 E CB 0.198 29.762 29.700 -0.227 0.000 0.746 323 E HN 0.239 nan 8.360 nan 0.000 0.466 324 E N 0.043 119.974 120.200 -0.448 0.000 2.033 324 E HA -0.105 4.247 4.350 0.003 0.000 0.189 324 E C 2.243 178.704 176.600 -0.231 0.000 0.979 324 E CA 1.470 57.635 56.400 -0.391 0.000 0.802 324 E CB -0.173 29.133 29.700 -0.656 0.000 0.763 324 E HN 0.272 nan 8.360 nan 0.000 0.449 325 S N -1.304 114.259 115.700 -0.228 0.000 2.486 325 S HA 0.182 4.653 4.470 0.003 0.000 0.220 325 S C 1.670 176.183 174.600 -0.144 0.000 1.011 325 S CA 0.960 59.078 58.200 -0.138 0.000 0.921 325 S CB 0.628 63.769 63.200 -0.099 0.000 0.785 325 S HN 0.329 nan 8.310 nan 0.000 0.517 326 G N 0.416 109.113 108.800 -0.172 0.000 2.175 326 G HA2 -0.224 3.738 3.960 0.003 0.000 0.244 326 G HA3 -0.224 3.738 3.960 0.003 0.000 0.244 326 G C 0.041 174.823 174.900 -0.198 0.000 0.982 326 G CA 0.047 45.050 45.100 -0.163 0.000 0.641 326 G HN 0.712 nan 8.290 nan 0.000 0.527 327 V N 2.405 122.178 119.914 -0.236 0.000 2.498 327 V HA 0.414 4.536 4.120 0.003 0.000 0.279 327 V C -1.535 174.373 176.094 -0.309 0.000 1.048 327 V CA -1.431 60.666 62.300 -0.337 0.000 0.967 327 V CB 1.414 32.978 31.823 -0.432 0.000 0.988 327 V HN 0.096 nan 8.190 nan 0.000 0.473 328 P HA 0.021 nan 4.420 nan 0.000 0.262 328 P C 0.557 177.733 177.300 -0.208 0.000 1.182 328 P CA 0.319 63.286 63.100 -0.222 0.000 0.761 328 P CB 0.674 32.256 31.700 -0.196 0.000 0.795 329 A N 3.819 126.558 122.820 -0.136 0.000 1.940 329 A HA -0.258 4.064 4.320 0.003 0.000 0.219 329 A C 2.191 179.740 177.584 -0.058 0.000 1.176 329 A CA 2.073 54.055 52.037 -0.091 0.000 0.631 329 A CB -1.811 17.153 19.000 -0.060 0.000 0.814 329 A HN 0.757 nan 8.150 nan 0.000 0.446 330 C N -0.691 118.579 119.300 -0.051 0.000 2.425 330 C HA -0.069 4.393 4.460 0.003 0.000 0.277 330 C C 2.242 177.234 174.990 0.003 0.000 1.280 330 C CA 1.105 60.116 59.018 -0.011 0.000 1.744 330 C CB -1.521 26.215 27.740 -0.007 0.000 1.989 330 C HN 0.657 nan 8.230 nan 0.000 0.491 331 E N 1.167 121.331 120.200 -0.059 0.000 2.152 331 E HA -0.033 4.319 4.350 0.003 0.000 0.192 331 E C 2.132 178.763 176.600 0.051 0.000 0.983 331 E CA 1.196 57.582 56.400 -0.022 0.000 0.818 331 E CB -0.195 29.372 29.700 -0.221 0.000 0.758 331 E HN 0.726 nan 8.360 nan 0.000 0.467 332 I N 0.959 121.484 120.570 -0.075 0.000 2.226 332 I HA -0.269 3.902 4.170 0.003 0.000 0.245 332 I C 2.760 178.966 176.117 0.148 0.000 1.100 332 I CA 1.081 62.415 61.300 0.056 0.000 1.374 332 I CB -0.223 37.769 38.000 -0.015 0.000 1.057 332 I HN 0.015 nan 8.210 nan 0.000 0.413 333 R N 1.178 121.740 120.500 0.104 0.000 2.092 333 R HA -0.143 4.199 4.340 0.003 0.000 0.231 333 R C 2.383 178.788 176.300 0.175 0.000 1.119 333 R CA 1.437 57.614 56.100 0.129 0.000 0.970 333 R CB -0.209 30.152 30.300 0.101 0.000 0.864 333 R HN 0.343 nan 8.270 nan 0.000 0.440 334 A N 1.128 124.052 122.820 0.173 0.000 1.902 334 A HA -0.172 4.150 4.320 0.003 0.000 0.217 334 A C 2.007 179.743 177.584 0.253 0.000 1.181 334 A CA 1.292 53.444 52.037 0.192 0.000 0.623 334 A CB -0.597 18.506 19.000 0.172 0.000 0.818 334 A HN 0.390 nan 8.150 nan 0.000 0.443 335 L N -0.211 121.198 121.223 0.310 0.000 2.027 335 L HA -0.020 4.321 4.340 0.003 0.000 0.206 335 L C 2.679 179.828 176.870 0.464 0.000 1.074 335 L CA 2.241 57.299 54.840 0.364 0.000 0.745 335 L CB -1.020 41.283 42.059 0.408 0.000 0.898 335 L HN 0.346 nan 8.230 nan 0.000 0.433 336 A N -0.152 122.902 122.820 0.389 0.000 1.873 336 A HA -0.291 4.030 4.320 0.003 0.000 0.218 336 A C 2.444 180.382 177.584 0.590 0.000 1.193 336 A CA 2.311 54.573 52.037 0.374 0.000 0.629 336 A CB -0.663 18.386 19.000 0.082 0.000 0.826 336 A HN 0.537 nan 8.150 nan 0.000 0.447 337 R N -1.450 119.294 120.500 0.406 0.000 2.073 337 R HA -0.162 4.180 4.340 0.003 0.000 0.234 337 R C 2.564 179.067 176.300 0.338 0.000 1.134 337 R CA 1.653 57.966 56.100 0.354 0.000 0.952 337 R CB -0.332 30.113 30.300 0.241 0.000 0.850 337 R HN 0.643 nan 8.270 nan 0.000 0.433 338 Q N 0.064 120.058 119.800 0.323 0.000 2.096 338 Q HA -0.202 4.139 4.340 0.003 0.000 0.204 338 Q C 1.649 177.860 176.000 0.352 0.000 0.982 338 Q CA 1.536 57.504 55.803 0.276 0.000 0.850 338 Q CB -0.322 28.554 28.738 0.231 0.000 0.901 338 Q HN 0.417 nan 8.270 nan 0.000 0.422 339 W N 0.348 121.800 121.300 0.254 0.000 2.358 339 W HA -0.099 4.563 4.660 0.003 0.000 0.303 339 W C 1.946 178.563 176.519 0.162 0.000 1.208 339 W CA 2.078 59.588 57.345 0.276 0.000 1.274 339 W CB -0.927 28.828 29.460 0.491 0.000 1.138 339 W HN 0.284 nan 8.180 nan 0.000 0.515 340 A N 0.963 124.033 122.820 0.417 0.000 1.930 340 A HA -0.206 4.116 4.320 0.003 0.000 0.217 340 A C 2.003 179.602 177.584 0.025 0.000 1.175 340 A CA 2.230 54.257 52.037 -0.017 0.000 0.627 340 A CB -0.706 18.229 19.000 -0.109 0.000 0.815 340 A HN 0.471 nan 8.150 nan 0.000 0.443 341 K N -1.653 118.815 120.400 0.114 0.000 2.367 341 K HA 0.173 4.495 4.320 0.003 0.000 0.194 341 K C -0.078 176.569 176.600 0.079 0.000 1.027 341 K CA -0.018 56.314 56.287 0.075 0.000 1.075 341 K CB 0.319 32.869 32.500 0.083 0.000 0.845 341 K HN 0.035 nan 8.250 nan 0.000 0.529 342 K N 1.495 121.963 120.400 0.113 0.000 2.208 342 K HA 0.255 4.576 4.320 0.003 0.000 0.247 342 K C -0.825 175.824 176.600 0.081 0.000 0.953 342 K CA -0.934 55.411 56.287 0.097 0.000 0.837 342 K CB 1.190 33.756 32.500 0.110 0.000 1.131 342 K HN -0.053 nan 8.250 nan 0.000 0.431 343 N N 1.798 120.539 118.700 0.069 0.000 2.406 343 N HA 0.062 4.804 4.740 0.003 0.000 0.274 343 N C -0.809 174.726 175.510 0.043 0.000 1.249 343 N CA 0.438 53.508 53.050 0.033 0.000 0.951 343 N CB 0.142 38.683 38.487 0.090 0.000 1.241 343 N HN 0.293 nan 8.380 nan 0.000 0.485 344 T N 2.619 117.155 114.554 -0.030 0.000 2.797 344 T HA 0.348 4.700 4.350 0.003 0.000 0.279 344 T C -0.352 174.246 174.700 -0.171 0.000 0.991 344 T CA -0.362 61.689 62.100 -0.082 0.000 0.979 344 T CB 0.565 69.291 68.868 -0.236 0.000 0.943 344 T HN 0.186 nan 8.240 nan 0.000 0.444 345 Y N 2.041 122.299 120.300 -0.070 0.000 2.331 345 Y HA 0.511 5.063 4.550 0.003 0.000 0.338 345 Y C -0.036 175.772 175.900 -0.153 0.000 0.992 345 Y CA -1.336 56.762 58.100 -0.004 0.000 1.121 345 Y CB 1.133 39.675 38.460 0.136 0.000 1.184 345 Y HN 0.418 nan 8.280 nan 0.000 0.469 346 L N 4.161 125.438 121.223 0.090 0.000 2.283 346 L HA 0.590 4.932 4.340 0.003 0.000 0.287 346 L C 0.078 176.950 176.870 0.003 0.000 1.073 346 L CA -0.466 54.400 54.840 0.042 0.000 0.822 346 L CB 0.114 42.346 42.059 0.289 0.000 1.186 346 L HN 0.697 nan 8.230 nan 0.000 0.436 347 A N 5.703 128.413 122.820 -0.182 0.000 3.015 347 A HA 0.707 5.029 4.320 0.003 0.000 0.293 347 A C 0.406 178.017 177.584 0.045 0.000 1.572 347 A CA -0.061 51.829 52.037 -0.244 0.000 1.274 347 A CB -0.644 17.894 19.000 -0.771 0.000 1.156 347 A HN 0.947 nan 8.150 nan 0.000 0.562 348 A N 1.821 124.730 122.820 0.148 0.000 2.302 348 A HA 0.664 4.986 4.320 0.003 0.000 0.295 348 A C 1.033 178.837 177.584 0.368 0.000 1.235 348 A CA 0.496 52.755 52.037 0.369 0.000 0.876 348 A CB -0.525 18.625 19.000 0.250 0.000 1.133 348 A HN 2.579 nan 8.150 nan 0.000 0.533 349 G N 1.472 110.582 108.800 0.517 0.000 2.829 349 G HA2 0.178 4.139 3.960 0.003 0.000 0.628 349 G HA3 0.178 4.139 3.960 0.003 0.000 0.628 349 G C 0.800 175.805 174.900 0.175 0.000 1.412 349 G CA -0.082 45.231 45.100 0.355 0.000 0.864 349 G HN 1.749 nan 8.290 nan 0.000 0.544 350 G N -1.209 107.667 108.800 0.127 0.000 2.838 350 G HA2 0.377 4.338 3.960 0.003 0.000 0.210 350 G HA3 0.377 4.338 3.960 0.003 0.000 0.210 350 G C 1.573 176.451 174.900 -0.036 0.000 1.153 350 G CA 1.508 46.639 45.100 0.051 0.000 0.778 350 G HN 1.255 nan 8.290 nan 0.000 0.539 351 L N -0.201 120.979 121.223 -0.072 0.000 2.470 351 L HA 0.519 4.861 4.340 0.003 0.000 0.219 351 L C 1.088 177.758 176.870 -0.334 0.000 1.071 351 L CA 1.382 56.063 54.840 -0.265 0.000 0.850 351 L CB 0.423 42.148 42.059 -0.558 0.000 1.040 351 L HN 0.267 nan 8.230 nan 0.000 0.475 352 G N -0.582 108.043 108.800 -0.292 0.000 2.859 352 G HA2 0.430 4.392 3.960 0.003 0.000 0.251 352 G HA3 0.430 4.392 3.960 0.003 0.000 0.251 352 G C 0.245 174.840 174.900 -0.509 0.000 0.978 352 G CA -0.303 44.618 45.100 -0.299 0.000 1.270 352 G HN 1.133 nan 8.290 nan 0.000 0.601 353 G N 0.097 108.579 108.800 -0.531 0.000 2.373 353 G HA2 0.465 4.427 3.960 0.003 0.000 0.634 353 G HA3 0.465 4.427 3.960 0.003 0.000 0.634 353 G C 0.318 174.974 174.900 -0.407 0.000 1.267 353 G CA 0.466 44.932 45.100 -1.057 0.000 1.008 353 G HN 2.026 nan 8.290 nan 0.000 0.497 354 W N -1.893 119.068 121.300 -0.565 0.000 3.028 354 W HA 0.335 4.997 4.660 0.003 0.000 0.210 354 W C 1.234 177.974 176.519 0.369 0.000 0.619 354 W CA 2.190 59.504 57.345 -0.051 0.000 0.469 354 W CB -1.448 27.864 29.460 -0.246 0.000 2.728 354 W HN 3.013 nan 8.180 nan 0.000 0.408 355 G N -1.239 107.791 108.800 0.384 0.000 2.885 355 G HA2 0.482 4.444 3.960 0.003 0.000 0.685 355 G HA3 0.482 4.444 3.960 0.003 0.000 0.685 355 G C 0.438 175.318 174.900 -0.032 0.000 1.216 355 G CA 0.512 45.725 45.100 0.188 0.000 0.790 355 G HN 1.744 nan 8.290 nan 0.000 0.631 356 G N 0.713 109.436 108.800 -0.128 0.000 2.469 356 G HA2 0.153 4.115 3.960 0.003 0.000 0.220 356 G HA3 0.153 4.115 3.960 0.003 0.000 0.220 356 G C 2.117 176.907 174.900 -0.184 0.000 1.136 356 G CA 2.614 47.638 45.100 -0.127 0.000 0.759 356 G HN 2.104 nan 8.290 nan 0.000 0.562 357 A N 0.299 122.851 122.820 -0.448 0.000 2.024 357 A HA -0.128 4.193 4.320 0.003 0.000 0.220 357 A C 2.641 179.943 177.584 -0.470 0.000 1.164 357 A CA 2.027 53.666 52.037 -0.663 0.000 0.643 357 A CB -1.017 17.007 19.000 -1.627 0.000 0.806 357 A HN 1.004 nan 8.150 nan 0.000 0.451 358 C N -0.083 119.120 119.300 -0.162 0.000 2.468 358 C HA 0.168 4.630 4.460 0.003 0.000 0.277 358 C C 1.554 176.593 174.990 0.081 0.000 1.400 358 C CA 0.324 59.414 59.018 0.120 0.000 1.770 358 C CB -1.089 26.926 27.740 0.460 0.000 1.905 358 C HN 0.611 nan 8.230 nan 0.000 0.519 359 R N 1.150 121.678 120.500 0.046 0.000 3.050 359 R HA 0.734 5.076 4.340 0.003 0.000 0.275 359 R C -0.450 175.865 176.300 0.024 0.000 1.373 359 R CA 0.335 56.478 56.100 0.072 0.000 1.612 359 R CB 0.160 30.512 30.300 0.087 0.000 1.218 359 R HN 0.484 nan 8.270 nan 0.000 0.621 360 A N 0.634 123.451 122.820 -0.005 0.000 2.581 360 A HA 0.364 4.686 4.320 0.003 0.000 0.290 360 A C 0.621 178.148 177.584 -0.094 0.000 1.119 360 A CA -0.378 51.645 52.037 -0.025 0.000 0.670 360 A CB 1.110 20.165 19.000 0.091 0.000 1.280 360 A HN 0.423 nan 8.150 nan 0.000 0.425 361 S N 0.121 115.630 115.700 -0.318 0.000 2.469 361 S HA -0.193 4.279 4.470 0.003 0.000 0.238 361 S C 1.084 175.533 174.600 -0.252 0.000 0.998 361 S CA 1.911 59.700 58.200 -0.685 0.000 0.957 361 S CB -0.577 61.678 63.200 -1.575 0.000 0.764 361 S HN 1.212 nan 8.310 nan 0.000 0.514 362 H N -0.720 118.183 119.070 -0.277 0.000 2.672 362 H HA 0.447 5.005 4.556 0.003 0.000 0.277 362 H C 1.687 176.914 175.328 -0.169 0.000 1.074 362 H CA 0.061 55.951 56.048 -0.262 0.000 1.173 362 H CB -0.975 28.592 29.762 -0.325 0.000 1.558 362 H HN 0.335 nan 8.280 nan 0.000 0.539 363 G N 2.063 110.676 108.800 -0.312 0.000 2.505 363 G HA2 -0.266 3.696 3.960 0.003 0.000 0.220 363 G HA3 -0.266 3.696 3.960 0.003 0.000 0.220 363 G C 1.665 176.471 174.900 -0.156 0.000 1.145 363 G CA 1.377 46.335 45.100 -0.237 0.000 0.761 363 G HN 0.429 nan 8.290 nan 0.000 0.571 364 I N 0.512 121.037 120.570 -0.075 0.000 2.179 364 I HA -0.121 4.051 4.170 0.003 0.000 0.242 364 I C 2.630 178.659 176.117 -0.147 0.000 1.088 364 I CA 1.148 62.413 61.300 -0.059 0.000 1.357 364 I CB -0.152 37.889 38.000 0.067 0.000 1.051 364 I HN 0.095 nan 8.210 nan 0.000 0.409 365 E N -0.218 119.924 120.200 -0.097 0.000 2.208 365 E HA -0.220 4.132 4.350 0.003 0.000 0.193 365 E C 1.653 178.186 176.600 -0.111 0.000 0.988 365 E CA 0.822 57.232 56.400 0.018 0.000 0.828 365 E CB -0.396 29.370 29.700 0.111 0.000 0.763 365 E HN 0.601 nan 8.360 nan 0.000 0.478 366 W N 2.167 123.219 121.300 -0.413 0.000 2.378 366 W HA -0.111 4.550 4.660 0.003 0.000 0.313 366 W C 2.396 178.523 176.519 -0.653 0.000 1.197 366 W CA 2.289 59.360 57.345 -0.457 0.000 1.304 366 W CB -0.594 28.538 29.460 -0.546 0.000 1.148 366 W HN 0.041 nan 8.180 nan 0.000 0.494 367 A N 1.054 123.292 122.820 -0.970 0.000 1.859 367 A HA -0.249 4.073 4.320 0.003 0.000 0.217 367 A C 2.099 178.862 177.584 -1.368 0.000 1.198 367 A CA 2.247 53.259 52.037 -1.709 0.000 0.629 367 A CB -1.034 17.008 19.000 -1.597 0.000 0.830 367 A HN 0.399 nan 8.150 nan 0.000 0.446 368 R N -0.993 118.918 120.500 -0.982 0.000 2.159 368 R HA -0.120 4.222 4.340 0.003 0.000 0.237 368 R C 2.285 177.843 176.300 -1.237 0.000 1.131 368 R CA 0.993 56.471 56.100 -1.038 0.000 0.982 368 R CB -0.549 29.229 30.300 -0.870 0.000 0.868 368 R HN 0.580 nan 8.270 nan 0.000 0.453 369 G N 0.739 108.903 108.800 -1.061 0.000 2.394 369 G HA2 -0.204 3.758 3.960 0.003 0.000 0.215 369 G HA3 -0.204 3.758 3.960 0.003 0.000 0.215 369 G C 1.424 175.907 174.900 -0.694 0.000 1.165 369 G CA 0.265 44.931 45.100 -0.723 0.000 0.784 369 G HN 0.053 nan 8.290 nan 0.000 0.535 370 M N 0.468 119.504 119.600 -0.940 0.000 2.117 370 M HA 0.091 4.573 4.480 0.003 0.000 0.262 370 M C 2.623 178.629 176.300 -0.489 0.000 1.065 370 M CA 0.902 55.768 55.300 -0.724 0.000 1.114 370 M CB -1.025 31.039 32.600 -0.893 0.000 1.361 370 M HN 0.227 nan 8.290 nan 0.000 0.408 371 I N 0.240 120.386 120.570 -0.707 0.000 2.226 371 I HA -0.254 3.918 4.170 0.003 0.000 0.245 371 I C 2.683 178.529 176.117 -0.452 0.000 1.100 371 I CA 1.146 62.020 61.300 -0.709 0.000 1.374 371 I CB -0.692 36.628 38.000 -1.132 0.000 1.057 371 I HN 0.211 nan 8.210 nan 0.000 0.413 372 A N 1.020 123.530 122.820 -0.518 0.000 1.865 372 A HA -0.213 4.109 4.320 0.003 0.000 0.217 372 A C 2.163 179.781 177.584 0.057 0.000 1.191 372 A CA 1.693 53.581 52.037 -0.247 0.000 0.623 372 A CB -0.859 17.993 19.000 -0.247 0.000 0.826 372 A HN 0.283 nan 8.150 nan 0.000 0.444 373 L N -0.420 120.805 121.223 0.004 0.000 2.017 373 L HA -0.122 4.220 4.340 0.003 0.000 0.208 373 L C 3.019 180.015 176.870 0.211 0.000 1.073 373 L CA 2.011 56.944 54.840 0.155 0.000 0.745 373 L CB -1.123 40.901 42.059 -0.058 0.000 0.894 373 L HN 0.412 nan 8.230 nan 0.000 0.432 374 A N -1.704 121.200 122.820 0.140 0.000 1.933 374 A HA -0.197 4.125 4.320 0.003 0.000 0.218 374 A C 2.357 179.991 177.584 0.083 0.000 1.175 374 A CA 2.232 54.365 52.037 0.160 0.000 0.628 374 A CB -0.916 18.171 19.000 0.144 0.000 0.814 374 A HN 0.449 nan 8.150 nan 0.000 0.444 375 T N -0.086 114.533 114.554 0.108 0.000 2.737 375 T HA -0.096 4.256 4.350 0.003 0.000 0.265 375 T C 1.915 176.663 174.700 0.080 0.000 1.038 375 T CA 1.642 63.854 62.100 0.186 0.000 1.144 375 T CB -0.293 68.756 68.868 0.301 0.000 0.866 375 T HN 0.435 nan 8.240 nan 0.000 0.434 376 M N 0.873 120.549 119.600 0.126 0.000 2.267 376 M HA -0.066 4.416 4.480 0.003 0.000 0.263 376 M C 1.841 178.076 176.300 -0.109 0.000 1.063 376 M CA 1.171 56.516 55.300 0.075 0.000 1.090 376 M CB -0.139 32.583 32.600 0.203 0.000 1.392 376 M HN 0.073 nan 8.290 nan 0.000 0.422 377 Q N -0.251 119.414 119.800 -0.224 0.000 2.280 377 Q HA 0.182 4.523 4.340 0.003 0.000 0.201 377 Q C 0.742 176.502 176.000 -0.401 0.000 0.890 377 Q CA 0.478 56.088 55.803 -0.322 0.000 0.947 377 Q CB 0.486 29.086 28.738 -0.230 0.000 1.081 377 Q HN 0.650 nan 8.270 nan 0.000 0.502 378 G N 2.779 111.149 108.800 -0.717 0.000 2.289 378 G HA2 -0.285 3.677 3.960 0.003 0.000 0.280 378 G HA3 -0.285 3.677 3.960 0.003 0.000 0.280 378 G C 0.296 174.682 174.900 -0.856 0.000 1.089 378 G CA 0.441 44.628 45.100 -1.523 0.000 0.939 378 G HN 0.449 nan 8.290 nan 0.000 0.499 379 M N -1.060 118.283 119.600 -0.430 0.000 2.255 379 M HA 0.406 4.888 4.480 0.003 0.000 0.356 379 M C 1.437 177.783 176.300 0.075 0.000 1.338 379 M CA 1.565 56.829 55.300 -0.060 0.000 0.962 379 M CB 0.499 33.173 32.600 0.124 0.000 1.877 379 M HN 1.651 nan 8.290 nan 0.000 0.463 380 G N 2.670 111.495 108.800 0.043 0.000 2.391 380 G HA2 -0.202 3.760 3.960 0.003 0.000 0.204 380 G HA3 -0.202 3.760 3.960 0.003 0.000 0.204 380 G C -0.032 174.884 174.900 0.027 0.000 1.012 380 G CA 0.024 45.165 45.100 0.068 0.000 0.651 380 G HN 1.012 nan 8.290 nan 0.000 0.494 381 K N 1.321 121.711 120.400 -0.017 0.000 2.126 381 K HA 0.595 4.917 4.320 0.003 0.000 0.257 381 K C -2.822 173.719 176.600 -0.098 0.000 1.007 381 K CA -1.661 54.596 56.287 -0.050 0.000 0.928 381 K CB 0.948 33.407 32.500 -0.069 0.000 1.013 381 K HN 0.045 nan 8.250 nan 0.000 0.473 382 P HA -0.055 nan 4.420 nan 0.000 0.262 382 P C 0.377 177.517 177.300 -0.265 0.000 1.182 382 P CA 1.373 64.318 63.100 -0.259 0.000 0.761 382 P CB 0.397 31.774 31.700 -0.539 0.000 0.795 383 G N 1.713 110.473 108.800 -0.068 0.000 2.148 383 G HA2 -0.213 3.748 3.960 0.003 0.000 0.254 383 G HA3 -0.213 3.748 3.960 0.003 0.000 0.254 383 G C 0.192 174.780 174.900 -0.520 0.000 0.981 383 G CA 0.247 45.305 45.100 -0.071 0.000 0.670 383 G HN 0.799 nan 8.290 nan 0.000 0.528 384 S N -0.363 114.969 115.700 -0.613 0.000 2.653 384 S HA 0.647 5.119 4.470 0.003 0.000 0.268 384 S C -0.863 173.507 174.600 -0.383 0.000 1.153 384 S CA 0.022 57.893 58.200 -0.548 0.000 1.036 384 S CB 1.092 64.119 63.200 -0.288 0.000 1.103 384 S HN 0.767 nan 8.310 nan 0.000 0.466 385 N N 2.493 120.990 118.700 -0.339 0.000 0.000 385 N HA 0.287 5.029 4.740 0.003 0.000 0.000 385 N C -1.879 173.741 175.510 0.183 0.000 0.000 385 N CA -0.526 52.533 53.050 0.015 0.000 0.000 385 N CB 1.316 39.892 38.487 0.148 0.000 0.000 385 N HN 0.662 nan 8.380 nan 0.000 0.000 386 M N 1.522 121.259 119.600 0.227 0.000 2.088 386 M HA 0.413 4.894 4.480 0.003 0.000 0.346 386 M C -1.666 174.811 176.300 0.294 0.000 1.111 386 M CA -0.480 54.956 55.300 0.227 0.000 1.017 386 M CB 0.595 33.307 32.600 0.186 0.000 1.568 386 M HN 0.519 nan 8.290 nan 0.000 0.445 387 W N 3.256 124.582 121.300 0.044 0.000 3.439 387 W HA 0.381 5.043 4.660 0.003 0.000 0.323 387 W C -1.084 175.351 176.519 -0.141 0.000 1.174 387 W CA -0.583 56.732 57.345 -0.051 0.000 1.224 387 W CB 1.599 31.040 29.460 -0.033 0.000 1.348 387 W HN 0.518 nan 8.180 nan 0.000 0.498 388 S N 2.221 117.610 115.700 -0.518 0.000 2.557 388 S HA 0.043 4.515 4.470 0.003 0.000 0.223 388 S C 1.363 175.469 174.600 -0.823 0.000 0.969 388 S CA 0.838 58.699 58.200 -0.565 0.000 0.927 388 S CB 0.004 63.047 63.200 -0.262 0.000 0.806 388 S HN 1.043 nan 8.310 nan 0.000 0.489 389 T N -1.207 112.296 114.554 -1.751 0.000 6.974 389 T HA -0.285 4.067 4.350 0.003 0.000 0.287 389 T C 1.135 175.501 174.700 -0.556 0.000 2.146 389 T CA 2.018 63.169 62.100 -1.581 0.000 3.451 389 T CB -2.676 65.623 68.868 -0.949 0.000 1.630 389 T HN 0.562 nan 8.240 nan 0.000 1.173 390 T N -2.177 112.147 114.554 -0.382 0.000 3.031 390 T HA 0.340 4.692 4.350 0.003 0.000 0.254 390 T C 0.951 175.610 174.700 -0.068 0.000 1.060 390 T CA 0.434 62.432 62.100 -0.170 0.000 1.135 390 T CB 0.200 68.969 68.868 -0.166 0.000 0.896 390 T HN 0.801 nan 8.240 nan 0.000 0.472 391 Q N -0.034 119.761 119.800 -0.008 0.000 2.527 391 Q HA 0.566 4.907 4.340 0.003 0.000 0.220 391 Q C 0.719 176.843 176.000 0.206 0.000 1.014 391 Q CA -0.504 55.307 55.803 0.014 0.000 0.978 391 Q CB 1.236 29.896 28.738 -0.131 0.000 1.245 391 Q HN 0.421 nan 8.270 nan 0.000 0.513 392 G N -0.636 108.186 108.800 0.037 0.000 2.176 392 G HA2 -0.220 3.742 3.960 0.003 0.000 0.232 392 G HA3 -0.220 3.742 3.960 0.003 0.000 0.232 392 G C 0.005 174.885 174.900 -0.033 0.000 0.986 392 G CA 0.004 45.104 45.100 -0.000 0.000 0.643 392 G HN 0.332 nan 8.290 nan 0.000 0.522 393 V N 1.312 121.203 119.914 -0.038 0.000 2.655 393 V HA 0.261 4.383 4.120 0.003 0.000 0.300 393 V C -0.853 175.074 176.094 -0.277 0.000 1.044 393 V CA -0.222 61.935 62.300 -0.237 0.000 1.095 393 V CB 1.172 32.904 31.823 -0.151 0.000 0.952 393 V HN 0.127 nan 8.190 nan 0.000 0.485 394 P HA 0.140 nan 4.420 nan 0.000 0.277 394 P C -0.012 177.008 177.300 -0.466 0.000 1.617 394 P CA 0.175 62.971 63.100 -0.507 0.000 0.829 394 P CB -0.190 31.201 31.700 -0.515 0.000 1.774 395 L N -0.487 120.530 121.223 -0.343 0.000 2.476 395 L HA 0.155 4.497 4.340 0.003 0.000 0.255 395 L C 1.081 177.799 176.870 -0.253 0.000 1.218 395 L CA -0.333 54.442 54.840 -0.108 0.000 0.819 395 L CB 0.135 42.334 42.059 0.233 0.000 1.119 395 L HN -0.075 nan 8.230 nan 0.000 0.485 396 D N -0.305 120.093 120.400 -0.004 0.000 2.416 396 D HA 0.036 4.678 4.640 0.003 0.000 0.240 396 D C 0.763 177.235 176.300 0.286 0.000 1.250 396 D CA 0.306 54.339 54.000 0.054 0.000 0.967 396 D CB 0.067 40.947 40.800 0.132 0.000 1.059 396 D HN 0.279 nan 8.370 nan 0.000 0.512 397 Y N 1.308 121.820 120.300 0.355 0.000 2.421 397 Y HA -0.107 4.445 4.550 0.003 0.000 0.292 397 Y C 2.029 178.150 175.900 0.368 0.000 1.136 397 Y CA 0.206 58.567 58.100 0.435 0.000 1.255 397 Y CB 0.193 38.854 38.460 0.335 0.000 0.991 397 Y HN 0.392 nan 8.280 nan 0.000 0.552 398 E N 0.253 120.699 120.200 0.409 0.000 2.150 398 E HA -0.155 4.197 4.350 0.003 0.000 0.193 398 E C 0.226 177.045 176.600 0.365 0.000 0.985 398 E CA 0.196 56.789 56.400 0.323 0.000 0.814 398 E CB -0.068 29.775 29.700 0.238 0.000 0.752 398 E HN 0.227 nan 8.360 nan 0.000 0.466 399 F N 0.909 121.021 119.950 0.269 0.000 2.484 399 F HA 0.108 4.637 4.527 0.003 0.000 0.360 399 F C -0.465 175.534 175.800 0.331 0.000 1.101 399 F CA -0.513 57.651 58.000 0.274 0.000 1.251 399 F CB 0.415 39.554 39.000 0.231 0.000 1.132 399 F HN -0.162 nan 8.300 nan 0.000 0.570 400 Y N 7.741 127.680 120.300 -0.602 0.000 2.328 400 Y HA 0.498 5.050 4.550 0.003 0.000 0.336 400 Y C -1.986 173.678 175.900 -0.394 0.000 0.960 400 Y CA -1.653 56.255 58.100 -0.321 0.000 1.134 400 Y CB 0.859 39.234 38.460 -0.141 0.000 1.166 400 Y HN 0.551 nan 8.280 nan 0.000 0.464 401 F N 8.761 128.171 119.950 -0.900 0.000 2.573 401 F HA 0.607 5.136 4.527 0.003 0.000 0.316 401 F C -2.758 172.653 175.800 -0.648 0.000 1.148 401 F CA -2.574 55.004 58.000 -0.704 0.000 0.940 401 F CB 1.845 40.745 39.000 -0.168 0.000 1.214 401 F HN 0.385 nan 8.300 nan 0.000 0.448 402 P HA 0.239 nan 4.420 nan 0.000 0.268 402 P C -0.293 176.886 177.300 -0.202 0.000 1.205 402 P CA 0.015 62.755 63.100 -0.600 0.000 0.771 402 P CB 0.760 31.865 31.700 -0.990 0.000 0.858 403 G N 1.185 109.926 108.800 -0.099 0.000 2.462 403 G HA2 0.286 4.248 3.960 0.003 0.000 0.319 403 G HA3 0.286 4.248 3.960 0.003 0.000 0.319 403 G C 0.274 175.001 174.900 -0.288 0.000 1.171 403 G CA -0.544 44.482 45.100 -0.123 0.000 0.920 403 G HN 0.564 nan 8.290 nan 0.000 0.499 404 Y N -0.695 119.399 120.300 -0.342 0.000 2.256 404 Y HA -0.010 4.542 4.550 0.003 0.000 0.288 404 Y C 2.427 178.031 175.900 -0.492 0.000 1.155 404 Y CA 1.094 58.873 58.100 -0.534 0.000 1.203 404 Y CB -0.784 36.987 38.460 -1.149 0.000 0.980 404 Y HN 0.365 nan 8.280 nan 0.000 0.530 405 A N 0.944 123.300 122.820 -0.773 0.000 2.178 405 A HA -0.131 4.191 4.320 0.003 0.000 0.218 405 A C 1.787 179.238 177.584 -0.222 0.000 1.157 405 A CA 1.178 52.845 52.037 -0.617 0.000 0.689 405 A CB -0.741 17.948 19.000 -0.518 0.000 0.787 405 A HN 0.663 nan 8.150 nan 0.000 0.465 406 E N -1.088 119.032 120.200 -0.134 0.000 2.438 406 E HA 0.241 4.593 4.350 0.003 0.000 0.192 406 E C 1.270 177.934 176.600 0.107 0.000 1.110 406 E CA 0.225 56.645 56.400 0.033 0.000 0.893 406 E CB -0.282 29.445 29.700 0.046 0.000 0.990 406 E HN 0.715 nan 8.360 nan 0.000 0.490 407 G N 0.488 109.370 108.800 0.136 0.000 2.253 407 G HA2 -0.391 3.570 3.960 0.003 0.000 0.251 407 G HA3 -0.391 3.570 3.960 0.003 0.000 0.251 407 G C 0.949 176.017 174.900 0.280 0.000 0.998 407 G CA 0.049 45.309 45.100 0.266 0.000 0.621 407 G HN 0.697 nan 8.290 nan 0.000 0.524 408 G N 0.853 109.770 108.800 0.194 0.000 2.690 408 G HA2 -0.317 3.645 3.960 0.003 0.000 0.334 408 G HA3 -0.317 3.645 3.960 0.003 0.000 0.334 408 G C 1.378 176.556 174.900 0.462 0.000 1.250 408 G CA 2.568 47.886 45.100 0.364 0.000 0.994 408 G HN 2.015 nan 8.290 nan 0.000 0.549 409 I N 0.027 120.722 120.570 0.208 0.000 3.812 409 I HA 0.375 4.547 4.170 0.003 0.000 0.320 409 I C 2.145 178.341 176.117 0.132 0.000 1.276 409 I CA 1.359 62.663 61.300 0.006 0.000 1.164 409 I CB 0.227 37.767 38.000 -0.766 0.000 1.009 409 I HN 0.444 nan 8.210 nan 0.000 0.431 410 S N 0.827 116.655 115.700 0.213 0.000 2.441 410 S HA 0.226 4.698 4.470 0.003 0.000 0.224 410 S C 1.870 176.503 174.600 0.056 0.000 1.043 410 S CA 0.569 58.855 58.200 0.145 0.000 0.948 410 S CB -0.498 62.820 63.200 0.197 0.000 0.810 410 S HN 0.738 nan 8.310 nan 0.000 0.504 411 G N 1.971 110.868 108.800 0.163 0.000 2.203 411 G HA2 -0.257 3.705 3.960 0.003 0.000 0.263 411 G HA3 -0.257 3.705 3.960 0.003 0.000 0.263 411 G C -0.224 174.593 174.900 -0.139 0.000 1.012 411 G CA 0.358 45.438 45.100 -0.034 0.000 0.749 411 G HN 0.646 nan 8.290 nan 0.000 0.512 412 D N -0.091 120.278 120.400 -0.053 0.000 2.367 412 D HA 0.258 4.900 4.640 0.003 0.000 0.255 412 D C 1.565 177.816 176.300 -0.082 0.000 1.300 412 D CA -0.141 53.787 54.000 -0.121 0.000 0.959 412 D CB -0.124 40.559 40.800 -0.196 0.000 1.064 412 D HN 0.177 nan 8.370 nan 0.000 0.509 413 C N 3.025 122.259 119.300 -0.109 0.000 2.449 413 C HA -0.062 4.400 4.460 0.003 0.000 0.283 413 C C 2.188 177.166 174.990 -0.020 0.000 1.453 413 C CA 0.230 59.212 59.018 -0.061 0.000 1.779 413 C CB -0.722 26.965 27.740 -0.089 0.000 1.779 413 C HN 0.709 nan 8.230 nan 0.000 0.546 414 E N 1.203 121.363 120.200 -0.066 0.000 2.127 414 E HA 0.009 4.361 4.350 0.003 0.000 0.191 414 E C 1.412 177.986 176.600 -0.042 0.000 0.964 414 E CA 0.931 57.297 56.400 -0.056 0.000 0.832 414 E CB -0.035 29.597 29.700 -0.113 0.000 0.790 414 E HN 0.504 nan 8.360 nan 0.000 0.465 415 N N 0.387 119.010 118.700 -0.128 0.000 2.273 415 N HA 0.108 4.849 4.740 0.003 0.000 0.231 415 N C -0.788 174.825 175.510 0.171 0.000 1.134 415 N CA 0.452 53.453 53.050 -0.083 0.000 0.856 415 N CB 1.240 39.425 38.487 -0.503 0.000 1.068 415 N HN 0.144 nan 8.380 nan 0.000 0.510 416 S N -1.607 114.193 115.700 0.167 0.000 2.625 416 S HA 0.595 5.067 4.470 0.003 0.000 0.271 416 S C -0.146 174.538 174.600 0.141 0.000 1.161 416 S CA -0.745 57.606 58.200 0.251 0.000 0.820 416 S CB 1.587 64.966 63.200 0.299 0.000 1.137 416 S HN -0.028 nan 8.310 nan 0.000 0.470 417 A N 0.293 123.185 122.820 0.119 0.000 2.291 417 A HA 0.644 4.966 4.320 0.003 0.000 0.220 417 A C 1.834 179.566 177.584 0.246 0.000 1.262 417 A CA 0.534 52.672 52.037 0.168 0.000 0.867 417 A CB -1.416 17.716 19.000 0.219 0.000 0.888 417 A HN 1.422 nan 8.150 nan 0.000 0.487 418 A N -0.022 122.914 122.820 0.194 0.000 1.908 418 A HA 0.009 4.331 4.320 0.003 0.000 0.218 418 A C 2.241 179.880 177.584 0.090 0.000 1.181 418 A CA 1.783 53.934 52.037 0.190 0.000 0.627 418 A CB -1.082 18.002 19.000 0.140 0.000 0.818 418 A HN 0.825 nan 8.150 nan 0.000 0.445 419 G N -2.076 106.772 108.800 0.079 0.000 2.535 419 G HA2 -0.119 3.843 3.960 0.003 0.000 0.218 419 G HA3 -0.119 3.843 3.960 0.003 0.000 0.218 419 G C 1.243 176.378 174.900 0.392 0.000 1.122 419 G CA 0.915 46.091 45.100 0.127 0.000 0.769 419 G HN 0.498 nan 8.290 nan 0.000 0.549 420 F N 0.214 120.224 119.950 0.101 0.000 2.149 420 F HA 0.218 4.746 4.527 0.003 0.000 0.294 420 F C 2.185 177.954 175.800 -0.053 0.000 1.095 420 F CA 1.935 59.865 58.000 -0.116 0.000 1.276 420 F CB 0.297 38.958 39.000 -0.565 0.000 1.023 420 F HN 0.145 nan 8.300 nan 0.000 0.480 421 K N -2.964 117.507 120.400 0.118 0.000 3.055 421 K HA -0.038 4.284 4.320 0.003 0.000 0.190 421 K C 1.789 178.501 176.600 0.186 0.000 1.786 421 K CA 0.184 56.492 56.287 0.035 0.000 1.423 421 K CB -0.903 31.390 32.500 -0.346 0.000 2.075 421 K HN 0.075 nan 8.250 nan 0.000 0.629 422 F N 2.783 122.799 119.950 0.111 0.000 2.069 422 F HA -0.118 4.411 4.527 0.003 0.000 0.298 422 F C 2.026 177.798 175.800 -0.047 0.000 1.113 422 F CA 2.298 60.336 58.000 0.064 0.000 1.214 422 F CB -0.485 38.560 39.000 0.075 0.000 0.978 422 F HN 0.197 nan 8.300 nan 0.000 0.474 423 A N -0.255 122.475 122.820 -0.150 0.000 1.927 423 A HA -0.279 4.042 4.320 0.003 0.000 0.220 423 A C 2.058 179.386 177.584 -0.427 0.000 1.185 423 A CA 2.046 53.897 52.037 -0.310 0.000 0.639 423 A CB -1.865 16.805 19.000 -0.549 0.000 0.820 423 A HN 0.674 nan 8.150 nan 0.000 0.451 424 W N -0.714 120.509 121.300 -0.128 0.000 2.525 424 W HA 0.010 4.671 4.660 0.003 0.000 0.259 424 W C 2.453 178.833 176.519 -0.232 0.000 1.253 424 W CA 0.888 58.135 57.345 -0.164 0.000 1.262 424 W CB -0.090 29.252 29.460 -0.197 0.000 1.122 424 W HN 0.239 nan 8.180 nan 0.000 0.607 425 R N -0.939 119.442 120.500 -0.199 0.000 2.146 425 R HA 0.078 4.419 4.340 0.003 0.000 0.206 425 R C 2.004 178.008 176.300 -0.492 0.000 1.049 425 R CA 0.822 56.739 56.100 -0.304 0.000 1.029 425 R CB -0.531 29.587 30.300 -0.303 0.000 0.949 425 R HN 0.135 nan 8.270 nan 0.000 0.471 426 M N 0.109 119.214 119.600 -0.825 0.000 2.200 426 M HA 0.045 4.527 4.480 0.003 0.000 0.265 426 M C -0.373 175.358 176.300 -0.949 0.000 1.066 426 M CA 1.596 56.284 55.300 -1.021 0.000 1.127 426 M CB 0.345 32.068 32.600 -1.463 0.000 1.379 426 M HN -0.173 nan 8.290 nan 0.000 0.420 427 F N 0.169 119.923 119.950 -0.326 0.000 2.480 427 F HA 0.303 4.832 4.527 0.003 0.000 0.329 427 F C 0.649 176.300 175.800 -0.249 0.000 1.091 427 F CA -0.985 56.850 58.000 -0.275 0.000 0.972 427 F CB 1.028 39.868 39.000 -0.267 0.000 1.150 427 F HN 0.141 nan 8.300 nan 0.000 0.467 428 D N -0.480 119.850 120.400 -0.118 0.000 2.469 428 D HA 0.158 4.800 4.640 0.003 0.000 0.213 428 D C 1.421 177.631 176.300 -0.150 0.000 1.135 428 D CA 0.206 54.127 54.000 -0.132 0.000 0.834 428 D CB 0.229 40.936 40.800 -0.155 0.000 1.009 428 D HN 0.780 nan 8.370 nan 0.000 0.507 429 G N 0.947 109.602 108.800 -0.240 0.000 2.258 429 G HA2 -0.380 3.582 3.960 0.003 0.000 0.274 429 G HA3 -0.380 3.582 3.960 0.003 0.000 0.274 429 G C 0.793 175.637 174.900 -0.093 0.000 1.021 429 G CA 1.142 46.148 45.100 -0.158 0.000 0.798 429 G HN 0.497 nan 8.290 nan 0.000 0.507 430 K N -2.517 117.696 120.400 -0.311 0.000 2.735 430 K HA 0.120 4.442 4.320 0.003 0.000 0.197 430 K C 2.335 178.923 176.600 -0.020 0.000 1.468 430 K CA 0.923 57.182 56.287 -0.046 0.000 1.109 430 K CB 0.213 32.684 32.500 -0.047 0.000 1.732 430 K HN 0.381 nan 8.250 nan 0.000 0.541 431 T N -2.239 112.161 114.554 -0.257 0.000 2.987 431 T HA 0.084 4.435 4.350 0.003 0.000 0.248 431 T C 0.759 175.371 174.700 -0.146 0.000 0.997 431 T CA 0.136 62.183 62.100 -0.089 0.000 1.013 431 T CB 0.643 69.461 68.868 -0.083 0.000 1.077 431 T HN -0.017 nan 8.240 nan 0.000 0.483 432 T N 1.226 115.522 114.554 -0.430 0.000 2.841 432 T HA 0.675 5.027 4.350 0.003 0.000 0.283 432 T C -1.892 172.640 174.700 -0.280 0.000 1.000 432 T CA -0.779 61.235 62.100 -0.144 0.000 0.977 432 T CB 0.624 69.451 68.868 -0.069 0.000 0.979 432 T HN 0.182 nan 8.240 nan 0.000 0.446 433 F N 4.193 124.367 119.950 0.372 0.000 2.577 433 F HA 0.611 5.140 4.527 0.003 0.000 0.318 433 F C -2.232 173.446 175.800 -0.204 0.000 1.065 433 F CA -2.454 55.615 58.000 0.115 0.000 0.929 433 F CB 1.496 40.508 39.000 0.018 0.000 1.237 433 F HN 0.361 nan 8.300 nan 0.000 0.468 434 P HA 0.181 nan 4.420 nan 0.000 0.276 434 P C -0.873 176.273 177.300 -0.257 0.000 1.252 434 P CA -0.582 62.020 63.100 -0.829 0.000 0.802 434 P CB 1.010 32.142 31.700 -0.947 0.000 1.035 435 S N 1.147 116.738 115.700 -0.182 0.000 2.426 435 S HA 0.486 4.958 4.470 0.003 0.000 0.236 435 S C -2.563 171.965 174.600 -0.119 0.000 1.368 435 S CA -1.831 56.319 58.200 -0.084 0.000 1.154 435 S CB -0.582 62.614 63.200 -0.006 0.000 1.037 435 S HN 0.151 nan 8.310 nan 0.000 0.481 436 P HA 0.350 nan 4.420 nan 0.000 0.276 436 P C -1.001 176.227 177.300 -0.120 0.000 1.261 436 P CA -0.555 62.463 63.100 -0.136 0.000 0.800 436 P CB 0.900 32.528 31.700 -0.119 0.000 1.066 437 S N 0.670 116.287 115.700 -0.138 0.000 2.647 437 S HA 0.289 4.760 4.470 0.003 0.000 0.300 437 S C 0.579 175.109 174.600 -0.116 0.000 1.129 437 S CA -0.672 57.451 58.200 -0.128 0.000 1.029 437 S CB -0.138 62.953 63.200 -0.183 0.000 1.007 437 S HN 0.453 nan 8.310 nan 0.000 0.484 438 N N 5.666 124.321 118.700 -0.075 0.000 2.336 438 N HA 0.099 4.841 4.740 0.003 0.000 0.189 438 N C 0.893 176.377 175.510 -0.043 0.000 1.113 438 N CA 0.218 53.243 53.050 -0.042 0.000 0.858 438 N CB -0.131 38.355 38.487 -0.003 0.000 0.970 438 N HN 0.598 nan 8.380 nan 0.000 0.471 439 L N -0.824 120.328 121.223 -0.119 0.000 2.433 439 L HA 0.191 4.532 4.340 0.003 0.000 0.200 439 L C 0.559 177.267 176.870 -0.271 0.000 1.059 439 L CA 0.033 54.754 54.840 -0.199 0.000 0.835 439 L CB -0.355 41.564 42.059 -0.234 0.000 1.076 439 L HN 0.029 nan 8.230 nan 0.000 0.481 440 N N 1.465 119.959 118.700 -0.343 0.000 2.971 440 N HA 0.036 4.777 4.740 0.003 0.000 0.294 440 N C -0.592 174.791 175.510 -0.212 0.000 1.210 440 N CA 0.437 53.291 53.050 -0.328 0.000 1.157 440 N CB -0.096 38.105 38.487 -0.477 0.000 1.450 440 N HN 0.098 nan 8.380 nan 0.000 0.527 441 T N -0.932 113.540 114.554 -0.136 0.000 2.792 441 T HA 0.254 4.606 4.350 0.003 0.000 0.303 441 T C 0.908 175.603 174.700 -0.009 0.000 1.310 441 T CA -0.475 61.574 62.100 -0.085 0.000 1.007 441 T CB 0.815 69.643 68.868 -0.066 0.000 1.335 441 T HN 0.113 nan 8.240 nan 0.000 0.504 442 S N 1.015 116.728 115.700 0.022 0.000 2.383 442 S HA -0.037 4.435 4.470 0.003 0.000 0.229 442 S C 2.062 176.776 174.600 0.191 0.000 1.030 442 S CA 1.490 59.794 58.200 0.174 0.000 1.002 442 S CB -0.451 62.786 63.200 0.062 0.000 0.829 442 S HN 0.806 nan 8.310 nan 0.000 0.467 443 A N 0.824 123.702 122.820 0.098 0.000 2.235 443 A HA 0.430 4.752 4.320 0.003 0.000 0.208 443 A C 1.355 179.056 177.584 0.195 0.000 1.172 443 A CA 0.816 52.929 52.037 0.127 0.000 0.786 443 A CB -0.501 18.550 19.000 0.085 0.000 0.804 443 A HN 0.482 nan 8.150 nan 0.000 0.479 444 G N -0.963 107.906 108.800 0.116 0.000 3.227 444 G HA2 0.463 4.425 3.960 0.003 0.000 0.171 444 G HA3 0.463 4.425 3.960 0.003 0.000 0.171 444 G C -0.230 174.534 174.900 -0.228 0.000 1.463 444 G CA -0.028 45.039 45.100 -0.055 0.000 1.016 444 G HN 0.407 nan 8.290 nan 0.000 0.594 445 Q N -0.430 119.114 119.800 -0.427 0.000 2.289 445 Q HA 0.436 4.778 4.340 0.003 0.000 0.270 445 Q C -1.522 174.479 176.000 0.002 0.000 1.038 445 Q CA -0.912 54.776 55.803 -0.191 0.000 0.812 445 Q CB 1.712 30.224 28.738 -0.377 0.000 1.300 445 Q HN 0.912 nan 8.270 nan 0.000 0.427 446 H N 3.333 122.447 119.070 0.073 0.000 2.990 446 H HA 0.711 5.269 4.556 0.003 0.000 0.343 446 H C -1.287 174.119 175.328 0.131 0.000 1.270 446 H CA -0.851 55.221 56.048 0.040 0.000 1.118 446 H CB 1.452 31.223 29.762 0.015 0.000 1.861 446 H HN 0.750 nan 8.280 nan 0.000 0.544 447 I N -1.998 118.383 120.570 -0.316 0.000 2.969 447 I HA 0.593 4.765 4.170 0.003 0.000 0.307 447 I C -3.251 172.508 176.117 -0.596 0.000 1.149 447 I CA -2.884 58.008 61.300 -0.679 0.000 1.008 447 I CB 3.030 40.611 38.000 -0.697 0.000 1.232 447 I HN 0.188 nan 8.210 nan 0.000 0.435 448 P HA 0.273 nan 4.420 nan 0.000 0.281 448 P C 0.036 177.135 177.300 -0.336 0.000 1.252 448 P CA -0.401 62.406 63.100 -0.489 0.000 0.778 448 P CB 1.120 32.483 31.700 -0.561 0.000 0.895 449 R N 3.377 123.783 120.500 -0.157 0.000 2.127 449 R HA -0.109 4.233 4.340 0.003 0.000 0.238 449 R C 1.388 177.620 176.300 -0.114 0.000 1.134 449 R CA 1.480 57.518 56.100 -0.103 0.000 0.975 449 R CB -0.616 29.689 30.300 0.010 0.000 0.865 449 R HN 0.448 nan 8.270 nan 0.000 0.447 450 L N 0.256 121.424 121.223 -0.092 0.000 2.465 450 L HA -0.044 4.298 4.340 0.003 0.000 0.224 450 L C 1.101 177.810 176.870 -0.269 0.000 1.145 450 L CA 0.855 55.652 54.840 -0.072 0.000 0.834 450 L CB 0.055 42.142 42.059 0.048 0.000 0.944 450 L HN 0.027 nan 8.230 nan 0.000 0.451 451 K N -0.440 119.688 120.400 -0.452 0.000 2.676 451 K HA 0.312 4.634 4.320 0.003 0.000 0.205 451 K C 1.292 177.441 176.600 -0.751 0.000 1.084 451 K CA -0.026 55.812 56.287 -0.749 0.000 1.057 451 K CB 0.772 32.538 32.500 -1.223 0.000 0.791 451 K HN 0.178 nan 8.250 nan 0.000 0.484 452 I N 1.667 121.877 120.570 -0.601 0.000 2.208 452 I HA -0.207 3.964 4.170 0.003 0.000 0.245 452 I C -0.870 174.869 176.117 -0.630 0.000 1.097 452 I CA 1.369 62.319 61.300 -0.584 0.000 1.363 452 I CB -0.947 36.813 38.000 -0.400 0.000 1.051 452 I HN 0.044 nan 8.210 nan 0.000 0.413 453 P HA -0.165 nan 4.420 nan 0.000 0.215 453 P C 1.270 178.265 177.300 -0.510 0.000 1.157 453 P CA 1.402 64.112 63.100 -0.651 0.000 0.868 453 P CB 0.057 31.288 31.700 -0.781 0.000 0.788 454 E N -1.237 118.641 120.200 -0.537 0.000 2.072 454 E HA -0.122 4.230 4.350 0.003 0.000 0.191 454 E C 2.136 178.532 176.600 -0.341 0.000 0.985 454 E CA 0.939 57.089 56.400 -0.418 0.000 0.801 454 E CB -1.471 27.922 29.700 -0.511 0.000 0.750 454 E HN 0.202 nan 8.360 nan 0.000 0.452 455 C N 0.309 119.333 119.300 -0.461 0.000 2.413 455 C HA -0.084 4.378 4.460 0.003 0.000 0.276 455 C C 2.532 177.382 174.990 -0.235 0.000 1.248 455 C CA 0.437 59.238 59.018 -0.362 0.000 1.742 455 C CB -0.838 26.423 27.740 -0.799 0.000 2.017 455 C HN 0.379 nan 8.230 nan 0.000 0.481 456 I N 0.267 120.617 120.570 -0.367 0.000 2.193 456 I HA -0.215 3.956 4.170 0.003 0.000 0.240 456 I C 2.470 178.272 176.117 -0.525 0.000 1.084 456 I CA 1.698 62.789 61.300 -0.350 0.000 1.365 456 I CB -0.372 37.406 38.000 -0.371 0.000 1.064 456 I HN 0.320 nan 8.210 nan 0.000 0.410 457 M N -0.132 119.132 119.600 -0.559 0.000 2.419 457 M HA 0.024 4.505 4.480 0.003 0.000 0.264 457 M C 2.047 178.141 176.300 -0.342 0.000 1.082 457 M CA 1.365 56.242 55.300 -0.706 0.000 1.119 457 M CB -0.388 32.011 32.600 -0.334 0.000 1.398 457 M HN 0.295 nan 8.290 nan 0.000 0.453 458 G N -0.760 107.923 108.800 -0.196 0.000 2.719 458 G HA2 0.277 4.239 3.960 0.003 0.000 0.211 458 G HA3 0.277 4.239 3.960 0.003 0.000 0.211 458 G C 1.202 176.115 174.900 0.022 0.000 1.140 458 G CA 0.517 45.589 45.100 -0.047 0.000 0.790 458 G HN 0.557 nan 8.290 nan 0.000 0.529 459 G N -0.522 108.302 108.800 0.040 0.000 2.155 459 G HA2 -0.275 3.687 3.960 0.003 0.000 0.257 459 G HA3 -0.275 3.687 3.960 0.003 0.000 0.257 459 G C 0.134 175.132 174.900 0.163 0.000 0.983 459 G CA 1.053 46.226 45.100 0.121 0.000 0.676 459 G HN 0.864 nan 8.290 nan 0.000 0.528 460 K N -1.648 118.917 120.400 0.275 0.000 2.598 460 K HA 0.670 4.992 4.320 0.003 0.000 0.271 460 K C -2.028 174.872 176.600 0.500 0.000 0.947 460 K CA -0.972 55.509 56.287 0.324 0.000 0.854 460 K CB 1.262 33.855 32.500 0.155 0.000 1.401 460 K HN 0.424 nan 8.250 nan 0.000 0.415 461 F N 1.183 121.342 119.950 0.349 0.000 2.744 461 F HA 0.394 4.922 4.527 0.002 0.000 0.311 461 F C -1.846 174.253 175.800 0.498 0.000 1.144 461 F CA -0.417 57.793 58.000 0.351 0.000 0.938 461 F CB 2.032 41.193 39.000 0.267 0.000 1.292 461 F HN 0.429 nan 8.300 nan 0.000 0.444 462 Q N 3.056 122.790 119.800 -0.110 0.000 2.315 462 Q HA 0.508 4.850 4.340 0.003 0.000 0.273 462 Q C -1.924 174.113 176.000 0.061 0.000 1.053 462 Q CA -0.394 55.421 55.803 0.020 0.000 0.817 462 Q CB 2.912 31.608 28.738 -0.070 0.000 1.326 462 Q HN 0.802 nan 8.270 nan 0.000 0.423 463 W N 0.897 122.233 121.300 0.060 0.000 2.874 463 W HA 0.724 5.385 4.660 0.003 0.000 0.403 463 W C -1.574 175.145 176.519 0.333 0.000 1.144 463 W CA -0.753 56.701 57.345 0.182 0.000 1.175 463 W CB 0.402 30.063 29.460 0.336 0.000 1.483 463 W HN 0.336 nan 8.180 nan 0.000 0.591 464 S N 1.243 117.268 115.700 0.542 0.000 2.454 464 S HA 0.738 5.209 4.470 0.003 0.000 0.306 464 S C 0.031 175.097 174.600 0.777 0.000 1.100 464 S CA 0.130 58.638 58.200 0.513 0.000 1.087 464 S CB 0.842 64.315 63.200 0.455 0.000 1.019 464 S HN 1.646 nan 8.310 nan 0.000 0.480 465 G N 2.116 111.390 108.800 0.790 0.000 2.731 465 G HA2 -0.151 3.810 3.960 0.003 0.000 0.686 465 G HA3 -0.151 3.810 3.960 0.003 0.000 0.686 465 G C -0.844 174.330 174.900 0.457 0.000 1.395 465 G CA -0.736 44.788 45.100 0.706 0.000 0.870 465 G HN 0.745 nan 8.290 nan 0.000 0.591 466 K N 1.455 121.922 120.400 0.111 0.000 2.449 466 K HA 0.579 4.900 4.320 0.003 0.000 0.257 466 K C 1.392 177.973 176.600 -0.033 0.000 0.989 466 K CA 0.537 56.686 56.287 -0.231 0.000 0.916 466 K CB 0.490 32.566 32.500 -0.707 0.000 1.136 466 K HN 2.357 nan 8.250 nan 0.000 0.439 467 G N 3.361 112.213 108.800 0.087 0.000 2.652 467 G HA2 -0.341 3.621 3.960 0.003 0.000 0.318 467 G HA3 -0.341 3.621 3.960 0.003 0.000 0.318 467 G C -0.423 174.644 174.900 0.278 0.000 1.295 467 G CA 0.137 45.337 45.100 0.166 0.000 0.999 467 G HN 0.554 nan 8.290 nan 0.000 0.548 468 F N 2.468 122.375 119.950 -0.071 0.000 2.468 468 F HA 0.541 5.069 4.527 0.003 0.000 0.356 468 F C 1.270 176.998 175.800 -0.119 0.000 1.167 468 F CA -0.777 57.072 58.000 -0.250 0.000 1.135 468 F CB 0.321 39.069 39.000 -0.419 0.000 1.197 468 F HN 0.687 nan 8.300 nan 0.000 0.569 469 A N 2.785 125.720 122.820 0.191 0.000 3.091 469 A HA 0.478 4.800 4.320 0.003 0.000 0.264 469 A C 1.562 179.132 177.584 -0.024 0.000 1.673 469 A CA 0.204 52.318 52.037 0.128 0.000 1.362 469 A CB -0.900 18.152 19.000 0.087 0.000 1.137 469 A HN 0.829 nan 8.150 nan 0.000 0.617 470 G N 0.050 108.868 108.800 0.031 0.000 2.880 470 G HA2 0.219 4.181 3.960 0.003 0.000 0.209 470 G HA3 0.219 4.181 3.960 0.003 0.000 0.209 470 G C 1.200 176.203 174.900 0.172 0.000 1.157 470 G CA 0.800 45.932 45.100 0.055 0.000 0.779 470 G HN 0.697 nan 8.290 nan 0.000 0.539 471 G N 0.006 108.934 108.800 0.214 0.000 2.514 471 G HA2 -0.013 3.949 3.960 0.003 0.000 0.217 471 G HA3 -0.013 3.949 3.960 0.003 0.000 0.217 471 G C 0.391 175.114 174.900 -0.295 0.000 1.198 471 G CA 1.272 46.454 45.100 0.137 0.000 0.780 471 G HN 0.484 nan 8.290 nan 0.000 0.565 472 D N -3.048 116.836 120.400 -0.861 0.000 2.609 472 D HA 0.308 4.950 4.640 0.003 0.000 0.239 472 D C 1.371 177.416 176.300 -0.426 0.000 1.229 472 D CA -0.782 52.860 54.000 -0.597 0.000 0.808 472 D CB 0.687 41.094 40.800 -0.654 0.000 1.448 472 D HN -0.059 nan 8.370 nan 0.000 0.433 473 I N 0.394 120.814 120.570 -0.250 0.000 2.145 473 I HA -0.286 3.886 4.170 0.003 0.000 0.244 473 I C 1.615 177.619 176.117 -0.188 0.000 1.075 473 I CA 1.323 62.472 61.300 -0.251 0.000 1.332 473 I CB -0.216 37.691 38.000 -0.155 0.000 1.033 473 I HN 0.248 nan 8.210 nan 0.000 0.410 474 S N -1.319 114.343 115.700 -0.064 0.000 2.603 474 S HA -0.029 4.443 4.470 0.003 0.000 0.220 474 S C 1.494 176.174 174.600 0.134 0.000 0.967 474 S CA 0.057 58.280 58.200 0.038 0.000 0.920 474 S CB -0.514 62.726 63.200 0.066 0.000 0.773 474 S HN 0.504 nan 8.310 nan 0.000 0.529 475 H N 2.041 121.110 119.070 -0.002 0.000 2.457 475 H HA -0.135 4.423 4.556 0.003 0.000 0.297 475 H C 2.359 177.750 175.328 0.105 0.000 1.092 475 H CA 1.325 57.406 56.048 0.054 0.000 1.309 475 H CB 0.050 29.837 29.762 0.042 0.000 1.382 475 H HN 0.616 nan 8.280 nan 0.000 0.535 476 Q N 0.886 120.776 119.800 0.150 0.000 2.436 476 Q HA -0.046 4.296 4.340 0.003 0.000 0.209 476 Q C 1.579 177.731 176.000 0.253 0.000 0.965 476 Q CA 0.716 56.626 55.803 0.178 0.000 0.910 476 Q CB -0.011 28.695 28.738 -0.053 0.000 0.980 476 Q HN 0.502 nan 8.270 nan 0.000 0.491 477 L N 0.133 121.396 121.223 0.066 0.000 2.509 477 L HA 0.123 4.465 4.340 0.003 0.000 0.222 477 L C 1.307 178.139 176.870 -0.063 0.000 1.123 477 L CA -0.258 54.462 54.840 -0.200 0.000 0.856 477 L CB -0.365 41.364 42.059 -0.550 0.000 0.985 477 L HN 0.362 nan 8.230 nan 0.000 0.456 478 H N 2.228 121.303 119.070 0.008 0.000 2.897 478 H HA 0.056 4.614 4.556 0.003 0.000 0.347 478 H C -0.281 174.962 175.328 -0.141 0.000 1.068 478 H CA 0.375 56.368 56.048 -0.092 0.000 1.426 478 H CB 0.808 30.506 29.762 -0.107 0.000 1.410 478 H HN 0.087 nan 8.280 nan 0.000 0.597 479 Q N 4.569 124.025 119.800 -0.574 0.000 2.241 479 Q HA 0.218 4.560 4.340 0.003 0.000 0.254 479 Q C -0.900 174.755 176.000 -0.575 0.000 0.917 479 Q CA -0.330 55.254 55.803 -0.365 0.000 0.919 479 Q CB 1.265 29.854 28.738 -0.249 0.000 1.237 479 Q HN 0.506 nan 8.270 nan 0.000 0.434 480 Y N -0.115 119.918 120.300 -0.444 0.000 2.570 480 Y HA 0.401 4.953 4.550 0.003 0.000 0.345 480 Y C 0.323 175.655 175.900 -0.947 0.000 1.014 480 Y CA -0.969 56.717 58.100 -0.690 0.000 1.063 480 Y CB 1.894 39.775 38.460 -0.965 0.000 1.272 480 Y HN 0.523 nan 8.280 nan 0.000 0.477 481 E N 0.373 120.296 120.200 -0.462 0.000 2.416 481 E HA 0.533 4.885 4.350 0.003 0.000 0.273 481 E C -2.210 174.511 176.600 0.202 0.000 0.935 481 E CA -1.136 55.170 56.400 -0.156 0.000 0.784 481 E CB 3.150 32.833 29.700 -0.029 0.000 1.301 481 E HN 0.566 nan 8.360 nan 0.000 0.454 482 Y N 1.447 121.934 120.300 0.311 0.000 2.386 482 Y HA 0.401 4.953 4.550 0.003 0.000 0.334 482 Y C -2.858 173.168 175.900 0.208 0.000 1.002 482 Y CA -2.289 56.007 58.100 0.326 0.000 1.068 482 Y CB 2.261 40.984 38.460 0.439 0.000 1.203 482 Y HN 0.404 nan 8.280 nan 0.000 0.443 483 P HA 0.258 nan 4.420 nan 0.000 0.275 483 P C -0.713 176.588 177.300 0.002 0.000 1.228 483 P CA -0.104 62.697 63.100 -0.498 0.000 0.786 483 P CB 1.266 32.693 31.700 -0.455 0.000 0.927 484 A N 4.702 127.634 122.820 0.187 0.000 2.425 484 A HA 0.323 4.645 4.320 0.003 0.000 0.242 484 A C -2.024 175.706 177.584 0.244 0.000 1.077 484 A CA -1.228 50.959 52.037 0.250 0.000 0.781 484 A CB -1.558 17.639 19.000 0.328 0.000 1.020 484 A HN 0.417 nan 8.150 nan 0.000 0.494 485 P HA 0.153 nan 4.420 nan 0.000 0.258 485 P C 1.114 178.423 177.300 0.015 0.000 1.172 485 P CA 2.123 65.270 63.100 0.079 0.000 0.762 485 P CB 0.347 32.081 31.700 0.058 0.000 0.764 486 G N 1.636 110.406 108.800 -0.050 0.000 2.284 486 G HA2 -0.300 3.662 3.960 0.003 0.000 0.247 486 G HA3 -0.300 3.662 3.960 0.003 0.000 0.247 486 G C 0.095 174.856 174.900 -0.233 0.000 1.012 486 G CA -0.264 44.731 45.100 -0.175 0.000 0.618 486 G HN 0.456 nan 8.290 nan 0.000 0.521 487 Y N 1.116 121.439 120.300 0.039 0.000 2.289 487 Y HA 0.604 5.156 4.550 0.003 0.000 0.332 487 Y C 1.132 177.054 175.900 0.036 0.000 1.324 487 Y CA 0.347 58.479 58.100 0.054 0.000 1.478 487 Y CB 1.134 39.639 38.460 0.075 0.000 1.378 487 Y HN 0.229 nan 8.280 nan 0.000 0.558 488 S N 0.347 116.207 115.700 0.267 0.000 2.608 488 S HA 0.403 4.874 4.470 0.003 0.000 0.291 488 S C -0.680 173.979 174.600 0.097 0.000 1.146 488 S CA -0.978 57.311 58.200 0.149 0.000 1.043 488 S CB 0.586 63.904 63.200 0.197 0.000 1.037 488 S HN 0.539 nan 8.310 nan 0.000 0.520 489 K N 1.897 122.294 120.400 -0.006 0.000 2.230 489 K HA 0.243 4.565 4.320 0.003 0.000 0.253 489 K C -0.049 176.613 176.600 0.103 0.000 1.008 489 K CA -0.545 55.753 56.287 0.019 0.000 0.910 489 K CB 0.205 32.680 32.500 -0.042 0.000 0.994 489 K HN 0.492 nan 8.250 nan 0.000 0.495 490 I N 2.840 123.533 120.570 0.203 0.000 2.618 490 I HA -0.067 4.105 4.170 0.003 0.000 0.284 490 I C 1.219 177.368 176.117 0.053 0.000 1.146 490 I CA 0.695 62.057 61.300 0.104 0.000 1.425 490 I CB 0.565 38.571 38.000 0.009 0.000 1.383 490 I HN 0.592 nan 8.210 nan 0.000 0.562 491 K N 4.931 125.378 120.400 0.078 0.000 2.474 491 K HA 0.317 4.639 4.320 0.003 0.000 0.202 491 K C 0.211 176.936 176.600 0.207 0.000 1.248 491 K CA 0.389 56.730 56.287 0.091 0.000 0.946 491 K CB 0.945 33.473 32.500 0.048 0.000 1.102 491 K HN 0.545 nan 8.250 nan 0.000 0.541 492 M N 0.050 119.799 119.600 0.250 0.000 2.530 492 M HA 0.415 4.897 4.480 0.003 0.000 0.307 492 M C -1.782 174.739 176.300 0.369 0.000 1.161 492 M CA -0.736 54.770 55.300 0.343 0.000 0.903 492 M CB 2.311 35.158 32.600 0.412 0.000 1.711 492 M HN -0.028 nan 8.290 nan 0.000 0.451 493 F N 4.918 124.964 119.950 0.161 0.000 2.577 493 F HA 0.355 4.884 4.527 0.003 0.000 0.344 493 F C -1.736 174.181 175.800 0.194 0.000 1.145 493 F CA -0.703 57.398 58.000 0.168 0.000 0.996 493 F CB 1.041 40.105 39.000 0.106 0.000 1.248 493 F HN 0.687 nan 8.300 nan 0.000 0.447 494 W N 9.065 130.615 121.300 0.417 0.000 2.316 494 W HA 0.338 5.000 4.660 0.003 0.000 0.339 494 W C -1.017 175.575 176.519 0.122 0.000 1.002 494 W CA -0.977 56.467 57.345 0.164 0.000 1.465 494 W CB 0.773 30.354 29.460 0.202 0.000 1.300 494 W HN 0.493 nan 8.180 nan 0.000 0.378 495 K N 4.003 124.500 120.400 0.163 0.000 2.174 495 K HA 0.126 4.448 4.320 0.003 0.000 0.275 495 K C -1.373 175.392 176.600 0.275 0.000 1.015 495 K CA -0.690 55.600 56.287 0.005 0.000 0.933 495 K CB 1.688 33.945 32.500 -0.405 0.000 1.025 495 K HN 0.323 nan 8.250 nan 0.000 0.463 496 Y N 1.572 121.913 120.300 0.068 0.000 2.388 496 Y HA 0.340 4.892 4.550 0.003 0.000 0.328 496 Y C 0.098 175.958 175.900 -0.066 0.000 0.963 496 Y CA 0.418 58.549 58.100 0.052 0.000 1.240 496 Y CB 0.899 39.360 38.460 0.002 0.000 1.118 496 Y HN 0.910 nan 8.280 nan 0.000 0.484 497 G N 2.846 111.578 108.800 -0.113 0.000 2.795 497 G HA2 0.208 4.170 3.960 0.003 0.000 0.664 497 G HA3 0.208 4.170 3.960 0.003 0.000 0.664 497 G C -0.144 174.651 174.900 -0.175 0.000 1.381 497 G CA -0.371 44.651 45.100 -0.130 0.000 0.853 497 G HN 1.493 nan 8.290 nan 0.000 0.545 498 G N -0.863 107.819 108.800 -0.196 0.000 4.379 498 G HA2 0.717 4.679 3.960 0.003 0.000 0.243 498 G HA3 0.717 4.679 3.960 0.003 0.000 0.243 498 G C -1.360 173.403 174.900 -0.229 0.000 1.009 498 G CA 0.584 45.538 45.100 -0.244 0.000 0.646 498 G HN 0.751 nan 8.290 nan 0.000 0.475 499 P HA 0.077 nan 4.420 nan 0.000 0.272 499 P C 0.774 177.975 177.300 -0.164 0.000 1.276 499 P CA 0.217 63.203 63.100 -0.189 0.000 0.871 499 P CB 0.303 31.920 31.700 -0.140 0.000 1.313 500 H N 0.073 118.971 119.070 -0.286 0.000 2.518 500 H HA -0.019 4.539 4.556 0.003 0.000 0.294 500 H C 1.758 176.746 175.328 -0.567 0.000 1.083 500 H CA 0.350 56.100 56.048 -0.495 0.000 1.264 500 H CB -0.310 29.066 29.762 -0.643 0.000 1.370 500 H HN 0.118 nan 8.280 nan 0.000 0.560 501 L N -0.593 120.457 121.223 -0.289 0.000 2.313 501 L HA -0.014 4.328 4.340 0.003 0.000 0.214 501 L C 2.438 179.144 176.870 -0.272 0.000 1.119 501 L CA 0.863 55.502 54.840 -0.336 0.000 0.809 501 L CB 0.207 41.999 42.059 -0.446 0.000 0.933 501 L HN 0.299 nan 8.230 nan 0.000 0.449 502 G N -1.834 106.824 108.800 -0.237 0.000 3.062 502 G HA2 -0.014 3.948 3.960 0.003 0.000 0.228 502 G HA3 -0.014 3.948 3.960 0.003 0.000 0.228 502 G C 1.285 176.060 174.900 -0.209 0.000 1.094 502 G CA 0.767 45.729 45.100 -0.231 0.000 0.782 502 G HN 0.349 nan 8.290 nan 0.000 0.541 503 T N -3.117 111.307 114.554 -0.216 0.000 2.959 503 T HA 0.376 4.728 4.350 0.003 0.000 0.254 503 T C 1.430 175.984 174.700 -0.244 0.000 1.003 503 T CA -0.197 61.778 62.100 -0.207 0.000 0.950 503 T CB 0.334 69.081 68.868 -0.201 0.000 1.090 503 T HN -0.093 nan 8.240 nan 0.000 0.503 504 M N 2.866 122.262 119.600 -0.341 0.000 2.312 504 M HA 0.463 4.944 4.480 0.003 0.000 0.214 504 M C 0.562 176.754 176.300 -0.181 0.000 0.803 504 M CA -0.059 55.037 55.300 -0.340 0.000 1.831 504 M CB -0.160 32.040 32.600 -0.667 0.000 1.114 504 M HN 0.326 nan 8.290 nan 0.000 0.892 505 T N -2.270 112.232 114.554 -0.087 0.000 2.887 505 T HA 0.705 5.057 4.350 0.003 0.000 0.288 505 T C 0.052 174.754 174.700 0.005 0.000 1.021 505 T CA -0.352 61.732 62.100 -0.028 0.000 1.000 505 T CB 1.513 70.383 68.868 0.003 0.000 1.034 505 T HN 0.889 nan 8.240 nan 0.000 0.467 506 A N 1.999 124.803 122.820 -0.027 0.000 2.409 506 A HA -0.185 4.137 4.320 0.003 0.000 0.290 506 A C 1.617 179.198 177.584 -0.006 0.000 1.440 506 A CA 1.203 53.218 52.037 -0.036 0.000 0.775 506 A CB -2.529 16.450 19.000 -0.035 0.000 1.069 506 A HN 1.942 nan 8.150 nan 0.000 0.389 507 T N -1.736 112.808 114.554 -0.015 0.000 2.996 507 T HA -0.195 4.156 4.350 0.003 0.000 0.271 507 T C 1.433 176.142 174.700 0.015 0.000 1.126 507 T CA 1.368 63.490 62.100 0.037 0.000 1.103 507 T CB -0.422 68.359 68.868 -0.146 0.000 0.870 507 T HN 0.610 nan 8.240 nan 0.000 0.528 508 N N 2.201 120.878 118.700 -0.037 0.000 2.348 508 N HA -0.120 4.622 4.740 0.003 0.000 0.185 508 N C 2.081 177.575 175.510 -0.028 0.000 1.019 508 N CA 1.382 54.416 53.050 -0.027 0.000 0.880 508 N CB -0.361 38.125 38.487 -0.002 0.000 0.965 508 N HN 0.771 nan 8.380 nan 0.000 0.437 509 R N -0.649 119.821 120.500 -0.050 0.000 2.148 509 R HA -0.078 4.264 4.340 0.003 0.000 0.227 509 R C 1.244 177.389 176.300 -0.258 0.000 1.103 509 R CA 0.918 56.926 56.100 -0.153 0.000 0.983 509 R CB -0.724 29.441 30.300 -0.226 0.000 0.874 509 R HN 0.239 nan 8.270 nan 0.000 0.451 510 Y N 1.458 121.622 120.300 -0.227 0.000 2.314 510 Y HA 0.045 4.597 4.550 0.003 0.000 0.293 510 Y C 2.794 178.489 175.900 -0.341 0.000 1.129 510 Y CA 1.184 59.115 58.100 -0.280 0.000 1.201 510 Y CB -0.160 38.170 38.460 -0.217 0.000 0.999 510 Y HN 0.229 nan 8.280 nan 0.000 0.541 511 A N 0.265 122.986 122.820 -0.165 0.000 1.872 511 A HA -0.154 4.168 4.320 0.003 0.000 0.214 511 A C 2.147 179.667 177.584 -0.107 0.000 1.187 511 A CA 1.464 53.336 52.037 -0.275 0.000 0.614 511 A CB -0.401 18.556 19.000 -0.071 0.000 0.826 511 A HN 0.347 nan 8.150 nan 0.000 0.442 512 K N -0.089 120.281 120.400 -0.049 0.000 2.103 512 K HA -0.191 4.131 4.320 0.003 0.000 0.207 512 K C 2.185 178.768 176.600 -0.028 0.000 1.048 512 K CA 1.824 58.112 56.287 0.002 0.000 0.930 512 K CB -0.487 32.007 32.500 -0.010 0.000 0.716 512 K HN 0.806 nan 8.250 nan 0.000 0.444 513 M N -0.969 118.528 119.600 -0.171 0.000 2.202 513 M HA -0.178 4.304 4.480 0.003 0.000 0.262 513 M C 1.449 177.670 176.300 -0.131 0.000 1.063 513 M CA 1.716 56.883 55.300 -0.220 0.000 1.097 513 M CB -0.783 31.563 32.600 -0.423 0.000 1.382 513 M HN 0.014 nan 8.290 nan 0.000 0.413 514 Y N 2.310 122.573 120.300 -0.062 0.000 2.315 514 Y HA -0.146 4.405 4.550 0.003 0.000 0.288 514 Y C 2.709 178.670 175.900 0.102 0.000 1.154 514 Y CA 1.829 59.935 58.100 0.009 0.000 1.229 514 Y CB -0.504 37.910 38.460 -0.076 0.000 0.980 514 Y HN 0.543 nan 8.280 nan 0.000 0.540 515 T N -3.215 111.489 114.554 0.250 0.000 3.129 515 T HA -0.047 4.305 4.350 0.003 0.000 0.251 515 T C 0.481 175.277 174.700 0.160 0.000 1.117 515 T CA -0.129 62.093 62.100 0.205 0.000 1.034 515 T CB -0.465 68.512 68.868 0.182 0.000 0.968 515 T HN 0.243 nan 8.240 nan 0.000 0.526 516 H N 3.183 122.295 119.070 0.071 0.000 2.886 516 H HA 0.042 4.600 4.556 0.003 0.000 0.329 516 H C 0.577 175.948 175.328 0.073 0.000 1.044 516 H CA 0.515 56.591 56.048 0.048 0.000 1.456 516 H CB 0.984 30.749 29.762 0.005 0.000 1.464 516 H HN 0.349 nan 8.280 nan 0.000 0.573 517 D N 2.110 122.356 120.400 -0.257 0.000 2.392 517 D HA -0.165 4.477 4.640 0.003 0.000 0.228 517 D C 1.571 177.892 176.300 0.035 0.000 1.003 517 D CA 0.846 54.803 54.000 -0.072 0.000 0.917 517 D CB -0.158 40.584 40.800 -0.097 0.000 0.890 517 D HN 0.409 nan 8.370 nan 0.000 0.532 518 S N -0.288 115.510 115.700 0.164 0.000 2.436 518 S HA -0.011 4.460 4.470 0.003 0.000 0.228 518 S C 1.134 175.850 174.600 0.194 0.000 1.014 518 S CA -0.347 57.993 58.200 0.233 0.000 0.950 518 S CB -0.550 62.873 63.200 0.372 0.000 0.784 518 S HN 0.255 nan 8.310 nan 0.000 0.504 519 L N 2.601 123.956 121.223 0.220 0.000 2.454 519 L HA 0.228 4.570 4.340 0.003 0.000 0.284 519 L C 1.081 178.090 176.870 0.232 0.000 1.139 519 L CA -0.162 54.802 54.840 0.207 0.000 0.911 519 L CB 0.457 42.642 42.059 0.211 0.000 1.262 519 L HN 0.393 nan 8.230 nan 0.000 0.453 520 E N 2.961 123.312 120.200 0.253 0.000 2.208 520 E HA -0.051 4.300 4.350 0.003 0.000 0.193 520 E C -0.324 176.546 176.600 0.451 0.000 0.988 520 E CA 0.742 57.330 56.400 0.313 0.000 0.828 520 E CB 0.380 30.250 29.700 0.284 0.000 0.763 520 E HN 0.313 nan 8.360 nan 0.000 0.478 521 F N -0.032 120.020 119.950 0.169 0.000 2.650 521 F HA 0.337 4.865 4.527 0.003 0.000 0.310 521 F C -1.765 174.077 175.800 0.071 0.000 1.112 521 F CA -1.242 56.803 58.000 0.075 0.000 0.986 521 F CB 1.619 40.698 39.000 0.133 0.000 1.285 521 F HN -0.415 nan 8.300 nan 0.000 0.440 522 V N 5.717 125.225 119.914 -0.676 0.000 2.569 522 V HA 0.642 4.763 4.120 0.003 0.000 0.301 522 V C -1.130 174.429 176.094 -0.891 0.000 1.044 522 V CA -0.794 61.187 62.300 -0.532 0.000 0.874 522 V CB 1.740 33.464 31.823 -0.166 0.000 1.002 522 V HN 0.636 nan 8.190 nan 0.000 0.424 523 V N 2.989 122.465 119.914 -0.731 0.000 2.628 523 V HA 0.684 4.806 4.120 0.003 0.000 0.306 523 V C -0.023 175.865 176.094 -0.344 0.000 1.045 523 V CA -0.483 61.434 62.300 -0.639 0.000 0.905 523 V CB 2.101 33.433 31.823 -0.819 0.000 0.997 523 V HN 0.817 nan 8.190 nan 0.000 0.436 524 S N 3.080 118.626 115.700 -0.257 0.000 2.596 524 S HA 0.415 4.886 4.470 0.003 0.000 0.318 524 S C -0.673 173.872 174.600 -0.091 0.000 1.097 524 S CA -0.541 57.565 58.200 -0.157 0.000 1.080 524 S CB 1.107 64.176 63.200 -0.219 0.000 0.991 524 S HN 0.832 nan 8.310 nan 0.000 0.471 525 Q N 3.934 123.754 119.800 0.033 0.000 2.466 525 Q HA 0.573 4.914 4.340 0.003 0.000 0.242 525 Q C -0.974 174.901 176.000 -0.208 0.000 1.046 525 Q CA -0.239 55.575 55.803 0.018 0.000 0.841 525 Q CB 0.424 29.337 28.738 0.291 0.000 1.193 525 Q HN 0.693 nan 8.270 nan 0.000 0.508 526 S N 2.628 118.197 115.700 -0.217 0.000 2.806 526 S HA 0.516 4.988 4.470 0.003 0.000 0.306 526 S C 0.565 174.994 174.600 -0.284 0.000 1.167 526 S CA -0.750 57.286 58.200 -0.273 0.000 0.847 526 S CB 0.931 64.010 63.200 -0.202 0.000 1.216 526 S HN 0.639 nan 8.310 nan 0.000 0.532 527 I N -0.751 119.613 120.570 -0.342 0.000 2.947 527 I HA 0.195 4.367 4.170 0.003 0.000 0.263 527 I C -0.070 175.671 176.117 -0.626 0.000 1.130 527 I CA 0.559 61.488 61.300 -0.619 0.000 1.448 527 I CB 0.239 37.552 38.000 -1.144 0.000 1.222 527 I HN 0.327 nan 8.210 nan 0.000 0.453 528 W N 0.334 121.570 121.300 -0.106 0.000 2.570 528 W HA 0.275 4.937 4.660 0.003 0.000 0.337 528 W C -0.697 175.764 176.519 -0.097 0.000 1.067 528 W CA -0.959 56.342 57.345 -0.074 0.000 1.229 528 W CB 1.217 30.628 29.460 -0.082 0.000 1.355 528 W HN -0.161 nan 8.180 nan 0.000 0.555 529 F N 4.312 124.247 119.950 -0.026 0.000 2.566 529 F HA 0.136 4.665 4.527 0.003 0.000 0.349 529 F C 0.334 175.997 175.800 -0.230 0.000 1.245 529 F CA 0.207 58.023 58.000 -0.307 0.000 1.169 529 F CB -0.260 38.327 39.000 -0.688 0.000 1.470 529 F HN 0.332 nan 8.300 nan 0.000 0.634 530 E N 2.221 122.188 120.200 -0.389 0.000 2.449 530 E HA 0.648 4.999 4.350 0.003 0.000 0.278 530 E C 0.538 176.964 176.600 -0.290 0.000 1.059 530 E CA -0.838 55.386 56.400 -0.294 0.000 0.854 530 E CB 0.561 30.194 29.700 -0.112 0.000 1.465 530 E HN 0.540 nan 8.360 nan 0.000 0.462 531 G N 1.315 110.018 108.800 -0.161 0.000 2.672 531 G HA2 -0.451 3.511 3.960 0.003 0.000 0.332 531 G HA3 -0.451 3.511 3.960 0.003 0.000 0.332 531 G C 0.685 175.562 174.900 -0.037 0.000 1.213 531 G CA 0.990 46.042 45.100 -0.080 0.000 0.980 531 G HN 0.699 nan 8.290 nan 0.000 0.548 532 E N 0.363 120.516 120.200 -0.077 0.000 2.442 532 E HA 0.225 4.577 4.350 0.003 0.000 0.195 532 E C 2.635 179.158 176.600 -0.130 0.000 1.030 532 E CA 0.494 56.900 56.400 0.010 0.000 0.869 532 E CB 0.131 29.785 29.700 -0.077 0.000 0.857 532 E HN 0.324 nan 8.360 nan 0.000 0.505 533 V N 1.707 121.433 119.914 -0.313 0.000 2.370 533 V HA -0.212 3.910 4.120 0.003 0.000 0.252 533 V C -1.034 174.722 176.094 -0.564 0.000 1.068 533 V CA 1.722 63.749 62.300 -0.455 0.000 1.061 533 V CB -1.363 30.122 31.823 -0.563 0.000 0.656 533 V HN 0.215 nan 8.190 nan 0.000 0.455 534 P HA 0.041 nan 4.420 nan 0.000 0.258 534 P C 0.625 177.690 177.300 -0.393 0.000 1.319 534 P CA 0.901 63.637 63.100 -0.608 0.000 0.785 534 P CB -0.319 30.923 31.700 -0.763 0.000 1.252 535 F N -1.130 118.617 119.950 -0.338 0.000 2.724 535 F HA 0.341 4.870 4.527 0.003 0.000 0.306 535 F C 1.503 177.107 175.800 -0.327 0.000 1.100 535 F CA -0.406 57.352 58.000 -0.404 0.000 1.255 535 F CB -0.219 38.183 39.000 -0.995 0.000 1.072 535 F HN -0.200 nan 8.300 nan 0.000 0.589 536 A N 0.373 123.132 122.820 -0.100 0.000 2.366 536 A HA 0.151 4.473 4.320 0.003 0.000 0.249 536 A C 0.911 178.475 177.584 -0.034 0.000 1.084 536 A CA -0.127 51.835 52.037 -0.126 0.000 0.794 536 A CB 0.201 19.084 19.000 -0.194 0.000 1.034 536 A HN 0.196 nan 8.150 nan 0.000 0.491 537 D N -0.349 119.895 120.400 -0.261 0.000 2.201 537 D HA 0.103 4.745 4.640 0.003 0.000 0.209 537 D C 0.223 176.465 176.300 -0.096 0.000 0.961 537 D CA 1.213 54.995 54.000 -0.365 0.000 0.861 537 D CB 0.155 40.353 40.800 -1.002 0.000 0.997 537 D HN 0.325 nan 8.370 nan 0.000 0.486 538 I N 1.357 121.835 120.570 -0.154 0.000 2.533 538 I HA 0.346 4.518 4.170 0.003 0.000 0.290 538 I C -0.383 175.660 176.117 -0.123 0.000 1.056 538 I CA -0.587 60.692 61.300 -0.036 0.000 1.057 538 I CB 2.285 40.310 38.000 0.042 0.000 1.240 538 I HN -0.221 nan 8.210 nan 0.000 0.423 539 I N 6.370 126.880 120.570 -0.101 0.000 2.406 539 I HA 0.432 4.604 4.170 0.003 0.000 0.290 539 I C -0.658 175.328 176.117 -0.218 0.000 0.999 539 I CA -0.637 60.559 61.300 -0.173 0.000 1.124 539 I CB 2.060 39.933 38.000 -0.212 0.000 1.289 539 I HN 0.225 nan 8.210 nan 0.000 0.441 540 L N 7.626 128.731 121.223 -0.197 0.000 2.305 540 L HA 0.477 4.818 4.340 0.003 0.000 0.284 540 L C -2.541 174.260 176.870 -0.115 0.000 1.013 540 L CA -1.911 52.778 54.840 -0.252 0.000 0.819 540 L CB 1.477 43.528 42.059 -0.013 0.000 1.227 540 L HN 0.236 nan 8.230 nan 0.000 0.417 541 P HA 0.185 nan 4.420 nan 0.000 0.275 541 P C -0.651 176.733 177.300 0.140 0.000 1.276 541 P CA 0.002 63.104 63.100 0.003 0.000 0.782 541 P CB 1.096 32.800 31.700 0.006 0.000 0.851 542 A N 3.338 126.131 122.820 -0.044 0.000 2.294 542 A HA 0.650 4.972 4.320 0.003 0.000 0.330 542 A C 0.382 177.873 177.584 -0.154 0.000 1.133 542 A CA -0.439 51.551 52.037 -0.077 0.000 0.836 542 A CB 0.504 19.395 19.000 -0.182 0.000 1.190 542 A HN 0.694 nan 8.150 nan 0.000 0.492 543 C N 0.068 119.302 119.300 -0.110 0.000 2.407 543 C HA 0.900 5.362 4.460 0.003 0.000 0.366 543 C C 1.020 175.943 174.990 -0.112 0.000 1.213 543 C CA 0.084 59.028 59.018 -0.123 0.000 2.011 543 C CB 0.484 28.199 27.740 -0.042 0.000 2.306 543 C HN 1.158 nan 8.230 nan 0.000 0.527 544 T N -0.136 114.379 114.554 -0.065 0.000 2.729 544 T HA 0.203 4.554 4.350 0.003 0.000 0.298 544 T C 1.135 175.928 174.700 0.156 0.000 1.013 544 T CA 0.235 62.392 62.100 0.096 0.000 0.957 544 T CB 0.286 69.343 68.868 0.315 0.000 1.130 544 T HN 0.906 nan 8.240 nan 0.000 0.526 545 N N -0.212 118.626 118.700 0.231 0.000 2.494 545 N HA -0.049 4.693 4.740 0.003 0.000 0.182 545 N C 1.057 176.571 175.510 0.006 0.000 1.076 545 N CA 0.580 53.691 53.050 0.101 0.000 0.908 545 N CB -0.506 38.013 38.487 0.054 0.000 0.967 545 N HN 0.571 nan 8.380 nan 0.000 0.449 546 F N 1.121 121.090 119.950 0.031 0.000 2.780 546 F HA 0.178 4.706 4.527 0.003 0.000 0.299 546 F C 1.154 176.907 175.800 -0.079 0.000 1.146 546 F CA 0.333 58.324 58.000 -0.016 0.000 1.428 546 F CB 0.127 39.149 39.000 0.037 0.000 1.115 546 F HN 0.060 nan 8.300 nan 0.000 0.583 547 E N 0.381 120.632 120.200 0.085 0.000 2.569 547 E HA 0.191 4.543 4.350 0.003 0.000 0.205 547 E C 0.144 176.705 176.600 -0.066 0.000 1.006 547 E CA -0.217 56.181 56.400 -0.003 0.000 0.985 547 E CB 0.397 30.109 29.700 0.020 0.000 1.060 547 E HN 0.348 nan 8.360 nan 0.000 0.460 548 R N -1.128 119.297 120.500 -0.124 0.000 2.728 548 R HA 0.393 4.735 4.340 0.003 0.000 0.274 548 R C -1.700 174.501 176.300 -0.166 0.000 1.030 548 R CA -1.054 54.980 56.100 -0.111 0.000 0.876 548 R CB 0.475 30.807 30.300 0.054 0.000 1.259 548 R HN -0.100 nan 8.270 nan 0.000 0.468 549 W N 0.889 122.258 121.300 0.116 0.000 2.351 549 W HA 0.506 5.168 4.660 0.003 0.000 0.311 549 W C 0.019 176.615 176.519 0.129 0.000 1.168 549 W CA 0.436 57.866 57.345 0.143 0.000 1.200 549 W CB 1.145 30.725 29.460 0.200 0.000 1.221 549 W HN 0.458 nan 8.180 nan 0.000 0.519 550 D N 1.466 122.092 120.400 0.377 0.000 2.759 550 D HA 0.527 5.169 4.640 0.003 0.000 0.321 550 D C -1.698 174.780 176.300 0.297 0.000 1.267 550 D CA -0.742 53.409 54.000 0.252 0.000 0.933 550 D CB 2.184 43.066 40.800 0.136 0.000 1.431 550 D HN 0.359 nan 8.370 nan 0.000 0.504 551 I N 0.489 121.182 120.570 0.204 0.000 2.752 551 I HA 0.539 4.711 4.170 0.003 0.000 0.295 551 I C -1.360 174.881 176.117 0.206 0.000 1.219 551 I CA -0.057 61.435 61.300 0.319 0.000 1.030 551 I CB 1.623 39.908 38.000 0.475 0.000 1.259 551 I HN 0.576 nan 8.210 nan 0.000 0.423 552 S N 4.229 120.113 115.700 0.307 0.000 2.661 552 S HA 0.545 5.017 4.470 0.003 0.000 0.268 552 S C -1.366 173.428 174.600 0.323 0.000 1.162 552 S CA -0.845 57.521 58.200 0.276 0.000 0.817 552 S CB 1.851 65.089 63.200 0.062 0.000 1.141 552 S HN 0.802 nan 8.310 nan 0.000 0.477 553 E N 0.194 120.641 120.200 0.412 0.000 2.248 553 E HA 0.504 4.856 4.350 0.003 0.000 0.267 553 E C -1.304 175.676 176.600 0.633 0.000 0.877 553 E CA -0.942 55.664 56.400 0.344 0.000 0.759 553 E CB 1.025 30.837 29.700 0.187 0.000 1.182 553 E HN 0.515 nan 8.360 nan 0.000 0.418 554 F N 4.289 124.430 119.950 0.319 0.000 2.433 554 F HA 0.003 4.532 4.527 0.003 0.000 0.398 554 F C 0.994 176.995 175.800 0.335 0.000 1.002 554 F CA 1.337 59.491 58.000 0.257 0.000 1.053 554 F CB -0.872 38.239 39.000 0.185 0.000 0.928 554 F HN 0.788 nan 8.300 nan 0.000 0.529 555 A N 3.729 126.968 122.820 0.698 0.000 2.790 555 A HA -0.332 3.990 4.320 0.003 0.000 0.277 555 A C 0.812 178.832 177.584 0.725 0.000 1.435 555 A CA 1.048 53.433 52.037 0.580 0.000 0.877 555 A CB -2.516 16.684 19.000 0.333 0.000 1.007 555 A HN 0.786 nan 8.150 nan 0.000 0.613 556 N N -0.348 118.824 118.700 0.787 0.000 2.415 556 N HA 0.296 5.038 4.740 0.003 0.000 0.250 556 N C 0.878 176.562 175.510 0.290 0.000 1.127 556 N CA 0.325 53.693 53.050 0.531 0.000 0.945 556 N CB 0.376 39.157 38.487 0.490 0.000 1.196 556 N HN 0.615 nan 8.380 nan 0.000 0.499 557 C N 2.702 122.101 119.300 0.165 0.000 2.568 557 C HA 0.260 4.722 4.460 0.003 0.000 0.284 557 C C 1.416 176.153 174.990 -0.421 0.000 1.338 557 C CA 1.160 59.957 59.018 -0.368 0.000 1.724 557 C CB -0.977 26.830 27.740 0.113 0.000 2.131 557 C HN 0.882 nan 8.230 nan 0.000 0.513 558 S N -1.168 114.428 115.700 -0.173 0.000 3.387 558 S HA 0.109 4.581 4.470 0.003 0.000 0.633 558 S C 1.048 175.445 174.600 -0.338 0.000 2.641 558 S CA 2.180 60.233 58.200 -0.245 0.000 2.931 558 S CB -1.643 61.503 63.200 -0.090 0.000 0.327 558 S HN 2.624 nan 8.310 nan 0.000 1.716 559 G N 0.501 109.036 108.800 -0.441 0.000 2.620 559 G HA2 -0.371 3.591 3.960 0.003 0.000 0.315 559 G HA3 -0.371 3.591 3.960 0.003 0.000 0.315 559 G C 0.663 175.298 174.900 -0.442 0.000 1.179 559 G CA 1.174 46.065 45.100 -0.349 0.000 0.971 559 G HN 1.437 nan 8.290 nan 0.000 0.544 560 Y N 1.284 121.567 120.300 -0.028 0.000 2.632 560 Y HA 0.394 4.946 4.550 0.003 0.000 0.301 560 Y C 1.484 177.343 175.900 -0.068 0.000 1.172 560 Y CA 0.702 58.786 58.100 -0.026 0.000 1.328 560 Y CB 0.169 38.631 38.460 0.003 0.000 1.016 560 Y HN 0.261 nan 8.280 nan 0.000 0.529 561 I N 0.619 121.164 120.570 -0.041 0.000 2.925 561 I HA 0.250 4.422 4.170 0.003 0.000 0.296 561 I C -2.768 173.124 176.117 -0.376 0.000 1.413 561 I CA -2.037 59.167 61.300 -0.160 0.000 0.932 561 I CB 0.745 38.708 38.000 -0.061 0.000 1.873 561 I HN -0.254 nan 8.210 nan 0.000 0.619 562 P HA -0.010 nan 4.420 nan 0.000 0.262 562 P C -0.120 176.880 177.300 -0.499 0.000 1.182 562 P CA 0.592 63.168 63.100 -0.873 0.000 0.761 562 P CB 0.262 31.162 31.700 -1.332 0.000 0.795 563 D N 1.399 121.612 120.400 -0.312 0.000 2.772 563 D HA -0.207 4.434 4.640 0.003 0.000 0.233 563 D C 0.583 176.385 176.300 -0.830 0.000 1.143 563 D CA 1.094 54.797 54.000 -0.494 0.000 0.700 563 D CB -1.753 38.863 40.800 -0.307 0.000 1.076 563 D HN 0.675 nan 8.370 nan 0.000 0.430 564 N N -0.460 117.965 118.700 -0.459 0.000 2.521 564 N HA -0.155 4.587 4.740 0.003 0.000 0.188 564 N C 1.789 177.170 175.510 -0.215 0.000 1.146 564 N CA 0.282 53.127 53.050 -0.341 0.000 0.893 564 N CB -0.410 37.968 38.487 -0.181 0.000 0.975 564 N HN 0.530 nan 8.380 nan 0.000 0.451 565 Y N 0.121 120.465 120.300 0.074 0.000 2.574 565 Y HA -0.056 4.496 4.550 0.003 0.000 0.294 565 Y C 2.008 177.943 175.900 0.058 0.000 1.142 565 Y CA 0.225 58.390 58.100 0.109 0.000 1.314 565 Y CB -0.707 37.870 38.460 0.197 0.000 0.991 565 Y HN 0.302 nan 8.280 nan 0.000 0.555 566 Q N 0.866 120.499 119.800 -0.277 0.000 2.541 566 Q HA -0.018 4.324 4.340 0.003 0.000 0.215 566 Q C 1.315 177.279 176.000 -0.060 0.000 0.977 566 Q CA 0.850 56.614 55.803 -0.065 0.000 0.934 566 Q CB -0.418 28.246 28.738 -0.124 0.000 0.988 566 Q HN 0.629 nan 8.270 nan 0.000 0.521 567 L N 0.213 121.379 121.223 -0.095 0.000 2.313 567 L HA 0.043 4.384 4.340 0.003 0.000 0.214 567 L C 0.657 177.454 176.870 -0.121 0.000 1.119 567 L CA -0.133 54.641 54.840 -0.109 0.000 0.809 567 L CB 0.187 42.172 42.059 -0.123 0.000 0.933 567 L HN 0.352 nan 8.230 nan 0.000 0.449 568 C N -0.371 118.843 119.300 -0.143 0.000 2.351 568 C HA 0.196 4.658 4.460 0.003 0.000 0.359 568 C C 1.735 176.763 174.990 0.062 0.000 1.193 568 C CA -1.000 57.893 59.018 -0.207 0.000 2.270 568 C CB 0.904 28.306 27.740 -0.562 0.000 2.369 568 C HN 0.342 nan 8.230 nan 0.000 0.553 569 N N 0.213 119.016 118.700 0.172 0.000 2.396 569 N HA -0.013 4.729 4.740 0.003 0.000 0.180 569 N C -0.120 175.484 175.510 0.157 0.000 1.028 569 N CA 1.094 54.336 53.050 0.319 0.000 0.893 569 N CB -0.122 38.553 38.487 0.314 0.000 0.967 569 N HN 0.748 nan 8.380 nan 0.000 0.440 570 H N -1.407 117.874 119.070 0.352 0.000 3.016 570 H HA 0.387 4.944 4.556 0.003 0.000 0.362 570 H C -0.450 175.024 175.328 0.243 0.000 1.233 570 H CA -0.706 55.536 56.048 0.323 0.000 1.124 570 H CB 1.351 31.321 29.762 0.346 0.000 1.850 570 H HN -0.214 nan 8.280 nan 0.000 0.549 571 R N 1.540 122.198 120.500 0.264 0.000 2.205 571 R HA 0.395 4.736 4.340 0.003 0.000 0.342 571 R C -0.983 175.380 176.300 0.106 0.000 1.058 571 R CA -0.508 55.687 56.100 0.160 0.000 0.904 571 R CB 0.631 30.934 30.300 0.005 0.000 1.089 571 R HN 0.205 nan 8.270 nan 0.000 0.471 572 V N 6.264 126.322 119.914 0.239 0.000 2.334 572 V HA 0.351 4.472 4.120 0.003 0.000 0.281 572 V C 0.230 176.430 176.094 0.177 0.000 1.016 572 V CA -0.611 61.803 62.300 0.190 0.000 0.832 572 V CB 1.490 33.487 31.823 0.291 0.000 0.999 572 V HN 0.636 nan 8.190 nan 0.000 0.439 573 I N 5.024 125.670 120.570 0.127 0.000 2.336 573 I HA 0.554 4.726 4.170 0.003 0.000 0.292 573 I C 0.289 176.644 176.117 0.397 0.000 0.991 573 I CA 0.169 61.520 61.300 0.085 0.000 1.227 573 I CB 1.725 39.655 38.000 -0.118 0.000 1.366 573 I HN 0.746 nan 8.210 nan 0.000 0.466 574 S N 6.462 122.405 115.700 0.404 0.000 2.549 574 S HA 0.616 5.088 4.470 0.003 0.000 0.280 574 S C -0.889 173.967 174.600 0.427 0.000 1.109 574 S CA -0.935 57.512 58.200 0.412 0.000 0.905 574 S CB 2.085 65.408 63.200 0.205 0.000 1.081 574 S HN 0.478 nan 8.310 nan 0.000 0.477 575 L N 1.934 123.252 121.223 0.159 0.000 2.319 575 L HA 0.406 4.747 4.340 0.003 0.000 0.280 575 L C -0.067 176.870 176.870 0.112 0.000 1.099 575 L CA 0.267 55.195 54.840 0.147 0.000 0.828 575 L CB 0.615 42.523 42.059 -0.251 0.000 1.150 575 L HN 0.792 nan 8.230 nan 0.000 0.442 576 Q N 5.548 125.455 119.800 0.179 0.000 2.566 576 Q HA 0.433 4.775 4.340 0.003 0.000 0.221 576 Q C -0.042 175.977 176.000 0.033 0.000 1.195 576 Q CA -0.454 55.373 55.803 0.040 0.000 0.967 576 Q CB 0.703 29.458 28.738 0.029 0.000 1.337 576 Q HN 0.865 nan 8.270 nan 0.000 0.553 577 A N 2.542 125.334 122.820 -0.047 0.000 2.498 577 A HA 0.031 4.353 4.320 0.003 0.000 0.239 577 A C 0.236 177.469 177.584 -0.585 0.000 1.068 577 A CA -0.136 51.767 52.037 -0.223 0.000 0.766 577 A CB 0.259 19.179 19.000 -0.134 0.000 1.003 577 A HN 0.624 nan 8.150 nan 0.000 0.497 578 K N 2.850 122.422 120.400 -1.379 0.000 2.166 578 K HA 0.167 4.489 4.320 0.003 0.000 0.273 578 K C 0.483 176.768 176.600 -0.526 0.000 1.095 578 K CA -0.369 55.321 56.287 -0.996 0.000 0.985 578 K CB -0.518 31.099 32.500 -1.472 0.000 1.172 578 K HN 0.718 nan 8.250 nan 0.000 0.401 579 C N 4.358 123.516 119.300 -0.235 0.000 2.446 579 C HA -0.002 4.460 4.460 0.003 0.000 0.277 579 C C 1.354 176.337 174.990 -0.012 0.000 1.275 579 C CA 0.038 59.018 59.018 -0.064 0.000 1.727 579 C CB -1.039 26.752 27.740 0.085 0.000 2.010 579 C HN 0.857 nan 8.230 nan 0.000 0.486 580 I N -3.202 117.367 120.570 -0.002 0.000 3.264 580 I HA 0.573 4.745 4.170 0.003 0.000 0.315 580 I C -1.008 175.121 176.117 0.019 0.000 1.154 580 I CA -0.753 60.572 61.300 0.041 0.000 0.962 580 I CB 0.989 39.054 38.000 0.108 0.000 1.265 580 I HN -0.218 nan 8.210 nan 0.000 0.463 581 E N 1.925 122.154 120.200 0.049 0.000 2.366 581 E HA 0.364 4.716 4.350 0.003 0.000 0.266 581 E C -2.388 174.241 176.600 0.048 0.000 1.051 581 E CA -1.571 54.857 56.400 0.045 0.000 0.884 581 E CB 0.387 30.123 29.700 0.059 0.000 1.006 581 E HN 0.396 nan 8.360 nan 0.000 0.417 582 P HA -0.087 nan 4.420 nan 0.000 0.263 582 P C -0.408 176.921 177.300 0.048 0.000 1.175 582 P CA 0.243 63.361 63.100 0.030 0.000 0.761 582 P CB 0.392 32.108 31.700 0.026 0.000 0.794 583 V N 3.738 123.674 119.914 0.037 0.000 2.715 583 V HA 0.381 4.503 4.120 0.003 0.000 0.299 583 V C 1.360 177.481 176.094 0.045 0.000 1.054 583 V CA 1.235 63.571 62.300 0.059 0.000 1.077 583 V CB -0.002 31.854 31.823 0.054 0.000 0.972 583 V HN 1.065 nan 8.190 nan 0.000 0.484 584 G N 4.347 113.183 108.800 0.060 0.000 2.566 584 G HA2 -0.306 3.656 3.960 0.003 0.000 0.280 584 G HA3 -0.306 3.656 3.960 0.003 0.000 0.280 584 G C 0.406 175.376 174.900 0.116 0.000 1.225 584 G CA 0.641 45.781 45.100 0.067 0.000 0.966 584 G HN 0.800 nan 8.290 nan 0.000 0.560 585 E N 0.647 120.948 120.200 0.169 0.000 2.496 585 E HA 0.431 4.782 4.350 0.003 0.000 0.202 585 E C 1.149 177.980 176.600 0.384 0.000 1.021 585 E CA 0.501 57.067 56.400 0.277 0.000 1.015 585 E CB -0.183 29.729 29.700 0.353 0.000 1.102 585 E HN 0.721 nan 8.360 nan 0.000 0.452 586 S N 0.392 116.223 115.700 0.219 0.000 2.632 586 S HA 0.551 5.023 4.470 0.003 0.000 0.267 586 S C 0.125 174.793 174.600 0.113 0.000 1.276 586 S CA -0.734 57.595 58.200 0.216 0.000 0.998 586 S CB 1.117 64.348 63.200 0.051 0.000 0.953 586 S HN 0.282 nan 8.310 nan 0.000 0.547 587 M N 0.014 119.647 119.600 0.056 0.000 2.622 587 M HA 0.525 5.007 4.480 0.003 0.000 0.276 587 M C -0.436 175.837 176.300 -0.046 0.000 1.265 587 M CA -0.956 54.298 55.300 -0.077 0.000 0.850 587 M CB 1.690 34.103 32.600 -0.311 0.000 1.720 587 M HN 0.736 nan 8.290 nan 0.000 0.465 588 S N -0.211 115.486 115.700 -0.005 0.000 2.563 588 S HA 0.048 4.520 4.470 0.003 0.000 0.284 588 S C 0.341 174.967 174.600 0.043 0.000 1.331 588 S CA 0.135 58.371 58.200 0.060 0.000 1.047 588 S CB 0.410 63.701 63.200 0.151 0.000 0.859 588 S HN 0.769 nan 8.310 nan 0.000 0.514 589 D N 0.973 121.420 120.400 0.079 0.000 2.149 589 D HA -0.173 4.469 4.640 0.003 0.000 0.198 589 D C 1.429 177.749 176.300 0.033 0.000 0.990 589 D CA 1.789 55.794 54.000 0.009 0.000 0.839 589 D CB -0.255 40.680 40.800 0.225 0.000 0.948 589 D HN 0.846 nan 8.370 nan 0.000 0.460 590 Y N 2.016 122.419 120.300 0.171 0.000 2.145 590 Y HA -0.200 4.352 4.550 0.003 0.000 0.286 590 Y C 2.224 178.271 175.900 0.245 0.000 1.145 590 Y CA 1.503 59.794 58.100 0.317 0.000 1.148 590 Y CB 0.077 38.719 38.460 0.304 0.000 0.981 590 Y HN -0.192 nan 8.280 nan 0.000 0.507 591 E N 0.375 120.707 120.200 0.219 0.000 2.204 591 E HA -0.155 4.197 4.350 0.003 0.000 0.194 591 E C 2.292 178.795 176.600 -0.161 0.000 0.989 591 E CA 1.199 57.630 56.400 0.053 0.000 0.824 591 E CB -0.232 29.495 29.700 0.046 0.000 0.756 591 E HN 0.632 nan 8.360 nan 0.000 0.477 592 I N -0.241 120.188 120.570 -0.234 0.000 2.202 592 I HA -0.277 3.894 4.170 0.003 0.000 0.242 592 I C 2.105 178.090 176.117 -0.221 0.000 1.091 592 I CA 1.140 62.254 61.300 -0.310 0.000 1.368 592 I CB -0.381 37.466 38.000 -0.255 0.000 1.058 592 I HN 0.114 nan 8.210 nan 0.000 0.410 593 Y N 0.301 120.454 120.300 -0.246 0.000 2.293 593 Y HA -0.200 4.351 4.550 0.003 0.000 0.291 593 Y C 2.795 178.333 175.900 -0.603 0.000 1.137 593 Y CA 0.651 58.305 58.100 -0.743 0.000 1.202 593 Y CB -0.204 37.621 38.460 -1.058 0.000 0.990 593 Y HN 0.068 nan 8.280 nan 0.000 0.537 594 R N 0.258 120.646 120.500 -0.186 0.000 2.092 594 R HA -0.172 4.170 4.340 0.003 0.000 0.231 594 R C 2.110 178.427 176.300 0.029 0.000 1.119 594 R CA 1.039 57.148 56.100 0.015 0.000 0.970 594 R CB -0.314 30.011 30.300 0.042 0.000 0.864 594 R HN 0.307 nan 8.270 nan 0.000 0.440 595 L N 0.097 121.279 121.223 -0.070 0.000 2.027 595 L HA -0.050 4.292 4.340 0.003 0.000 0.206 595 L C 1.672 178.520 176.870 -0.037 0.000 1.074 595 L CA 1.708 56.487 54.840 -0.102 0.000 0.745 595 L CB -0.685 41.218 42.059 -0.259 0.000 0.898 595 L HN 0.115 nan 8.230 nan 0.000 0.433 596 F N -0.173 119.787 119.950 0.016 0.000 2.134 596 F HA -0.217 4.312 4.527 0.003 0.000 0.299 596 F C 2.490 178.432 175.800 0.237 0.000 1.097 596 F CA 1.242 59.327 58.000 0.142 0.000 1.264 596 F CB -0.617 38.475 39.000 0.152 0.000 1.001 596 F HN 0.230 nan 8.300 nan 0.000 0.479 597 A N -0.071 122.994 122.820 0.408 0.000 1.908 597 A HA -0.274 4.048 4.320 0.003 0.000 0.218 597 A C 2.145 179.881 177.584 0.254 0.000 1.181 597 A CA 2.027 54.279 52.037 0.358 0.000 0.627 597 A CB -0.773 18.401 19.000 0.291 0.000 0.818 597 A HN 0.353 nan 8.150 nan 0.000 0.445 598 K N -0.090 120.430 120.400 0.200 0.000 2.009 598 K HA -0.173 4.149 4.320 0.003 0.000 0.210 598 K C 1.877 178.563 176.600 0.143 0.000 1.049 598 K CA 1.912 58.289 56.287 0.150 0.000 0.929 598 K CB -0.181 32.382 32.500 0.106 0.000 0.714 598 K HN 0.435 nan 8.250 nan 0.000 0.440 599 K N 0.179 120.673 120.400 0.156 0.000 2.439 599 K HA -0.028 4.294 4.320 0.003 0.000 0.197 599 K C 1.319 178.025 176.600 0.176 0.000 1.041 599 K CA 0.573 56.952 56.287 0.153 0.000 0.970 599 K CB 0.158 32.749 32.500 0.153 0.000 0.773 599 K HN 0.219 nan 8.250 nan 0.000 0.479 600 L N 0.563 121.912 121.223 0.210 0.000 2.700 600 L HA 0.100 4.442 4.340 0.003 0.000 0.234 600 L C 0.025 176.971 176.870 0.126 0.000 1.156 600 L CA -0.328 54.618 54.840 0.177 0.000 0.946 600 L CB -0.320 41.867 42.059 0.214 0.000 1.216 600 L HN 0.217 nan 8.230 nan 0.000 0.493 601 N N 1.660 120.436 118.700 0.125 0.000 2.740 601 N HA -0.239 4.503 4.740 0.003 0.000 0.248 601 N C 0.195 175.767 175.510 0.103 0.000 1.062 601 N CA 1.051 54.163 53.050 0.103 0.000 0.704 601 N CB -0.938 37.598 38.487 0.081 0.000 0.968 601 N HN 0.632 nan 8.380 nan 0.000 0.547 602 I N -4.219 116.431 120.570 0.133 0.000 3.820 602 I HA 0.255 4.426 4.170 0.003 0.000 0.323 602 I C 1.185 177.429 176.117 0.212 0.000 1.482 602 I CA -0.589 60.795 61.300 0.141 0.000 1.048 602 I CB 0.208 38.273 38.000 0.109 0.000 1.436 602 I HN 0.103 nan 8.210 nan 0.000 0.575 603 E N 2.266 122.595 120.200 0.214 0.000 2.058 603 E HA -0.317 4.035 4.350 0.003 0.000 0.194 603 E C 1.893 178.655 176.600 0.271 0.000 0.997 603 E CA 2.306 58.867 56.400 0.269 0.000 0.801 603 E CB 0.181 30.005 29.700 0.207 0.000 0.746 603 E HN 0.600 nan 8.360 nan 0.000 0.450 604 E N 0.202 120.517 120.200 0.191 0.000 2.058 604 E HA -0.217 4.135 4.350 0.003 0.000 0.194 604 E C 1.889 178.601 176.600 0.186 0.000 0.997 604 E CA 1.928 58.426 56.400 0.163 0.000 0.801 604 E CB -0.164 29.604 29.700 0.112 0.000 0.746 604 E HN 0.307 nan 8.360 nan 0.000 0.450 605 M N -0.681 119.029 119.600 0.183 0.000 2.159 605 M HA 0.025 4.506 4.480 0.003 0.000 0.263 605 M C 1.902 178.363 176.300 0.267 0.000 1.063 605 M CA 1.226 56.635 55.300 0.182 0.000 1.110 605 M CB -0.599 32.078 32.600 0.128 0.000 1.374 605 M HN 0.209 nan 8.290 nan 0.000 0.411 606 F N 0.508 120.574 119.950 0.194 0.000 2.094 606 F HA -0.117 4.412 4.527 0.003 0.000 0.291 606 F C 2.592 178.626 175.800 0.390 0.000 1.109 606 F CA 1.703 59.848 58.000 0.242 0.000 1.221 606 F CB -0.663 38.473 39.000 0.227 0.000 1.014 606 F HN 0.231 nan 8.300 nan 0.000 0.473 607 S N -0.710 115.104 115.700 0.188 0.000 2.446 607 S HA -0.033 4.439 4.470 0.003 0.000 0.225 607 S C 0.878 175.666 174.600 0.313 0.000 1.016 607 S CA 0.675 59.048 58.200 0.289 0.000 0.943 607 S CB -0.514 62.916 63.200 0.384 0.000 0.786 607 S HN 0.561 nan 8.310 nan 0.000 0.508 608 E N 0.436 120.770 120.200 0.223 0.000 2.791 608 E HA -0.196 4.155 4.350 0.003 0.000 0.271 608 E C 0.719 177.325 176.600 0.010 0.000 1.044 608 E CA 0.286 56.757 56.400 0.119 0.000 0.814 608 E CB -2.223 27.534 29.700 0.095 0.000 1.400 608 E HN 1.042 nan 8.360 nan 0.000 0.423 609 G N 0.284 109.125 108.800 0.068 0.000 2.153 609 G HA2 -0.366 3.596 3.960 0.003 0.000 0.252 609 G HA3 -0.366 3.596 3.960 0.003 0.000 0.252 609 G C 0.035 174.917 174.900 -0.031 0.000 0.994 609 G CA 1.130 46.249 45.100 0.032 0.000 0.698 609 G HN 0.287 nan 8.290 nan 0.000 0.521 610 K N 0.673 121.034 120.400 -0.066 0.000 2.203 610 K HA 0.577 4.899 4.320 0.003 0.000 0.251 610 K C -0.244 176.387 176.600 0.052 0.000 0.944 610 K CA -0.584 55.577 56.287 -0.210 0.000 0.829 610 K CB 1.503 33.515 32.500 -0.812 0.000 1.125 610 K HN 0.291 nan 8.250 nan 0.000 0.430 611 D N 0.218 120.624 120.400 0.010 0.000 2.478 611 D HA 0.081 4.722 4.640 0.003 0.000 0.263 611 D C 0.501 176.785 176.300 -0.026 0.000 1.153 611 D CA -0.592 53.478 54.000 0.117 0.000 1.038 611 D CB 0.536 41.404 40.800 0.113 0.000 1.120 611 D HN 0.505 nan 8.370 nan 0.000 0.564 612 E N -1.125 119.023 120.200 -0.086 0.000 2.070 612 E HA -0.178 4.174 4.350 0.003 0.000 0.197 612 E C 1.774 178.404 176.600 0.050 0.000 1.004 612 E CA 0.895 57.248 56.400 -0.078 0.000 0.805 612 E CB -0.169 29.562 29.700 0.052 0.000 0.744 612 E HN 0.269 nan 8.360 nan 0.000 0.451 613 L N 0.413 121.654 121.223 0.031 0.000 2.131 613 L HA -0.123 4.219 4.340 0.003 0.000 0.210 613 L C 2.080 178.837 176.870 -0.188 0.000 1.092 613 L CA 1.737 56.539 54.840 -0.064 0.000 0.759 613 L CB -0.675 41.227 42.059 -0.262 0.000 0.903 613 L HN 0.090 nan 8.230 nan 0.000 0.435 614 A N -1.842 120.860 122.820 -0.197 0.000 1.898 614 A HA -0.217 4.105 4.320 0.003 0.000 0.216 614 A C 2.115 179.511 177.584 -0.312 0.000 1.181 614 A CA 1.469 53.319 52.037 -0.311 0.000 0.620 614 A CB -1.110 17.690 19.000 -0.334 0.000 0.819 614 A HN 0.574 nan 8.150 nan 0.000 0.442 615 W N -0.626 120.554 121.300 -0.199 0.000 2.381 615 W HA -0.164 4.498 4.660 0.003 0.000 0.301 615 W C 2.606 179.058 176.519 -0.112 0.000 1.205 615 W CA 0.926 58.186 57.345 -0.142 0.000 1.285 615 W CB -0.600 28.773 29.460 -0.145 0.000 1.133 615 W HN 0.346 nan 8.180 nan 0.000 0.521 616 C N -0.534 118.810 119.300 0.074 0.000 2.413 616 C HA -0.229 4.233 4.460 0.003 0.000 0.276 616 C C 2.528 177.361 174.990 -0.263 0.000 1.248 616 C CA 1.496 60.517 59.018 0.005 0.000 1.742 616 C CB -1.223 26.572 27.740 0.091 0.000 2.017 616 C HN 0.404 nan 8.230 nan 0.000 0.481 617 E N 0.132 119.870 120.200 -0.770 0.000 2.047 617 E HA -0.266 4.085 4.350 0.003 0.000 0.191 617 E C 2.297 178.711 176.600 -0.310 0.000 0.987 617 E CA 1.135 56.876 56.400 -1.099 0.000 0.799 617 E CB -0.294 28.633 29.700 -1.289 0.000 0.752 617 E HN 0.673 nan 8.360 nan 0.000 0.449 618 Q N -0.499 119.178 119.800 -0.205 0.000 2.135 618 Q HA -0.242 4.100 4.340 0.003 0.000 0.204 618 Q C 1.980 178.011 176.000 0.052 0.000 0.981 618 Q CA 1.659 57.405 55.803 -0.095 0.000 0.856 618 Q CB -0.240 28.415 28.738 -0.138 0.000 0.902 618 Q HN 0.424 nan 8.270 nan 0.000 0.425 619 Y N 0.041 120.374 120.300 0.054 0.000 2.114 619 Y HA -0.310 4.242 4.550 0.003 0.000 0.284 619 Y C 1.971 177.967 175.900 0.161 0.000 1.143 619 Y CA 2.071 60.273 58.100 0.170 0.000 1.135 619 Y CB -0.565 38.012 38.460 0.196 0.000 0.980 619 Y HN 0.259 nan 8.280 nan 0.000 0.499 620 F N 1.577 121.709 119.950 0.304 0.000 2.087 620 F HA -0.365 4.164 4.527 0.003 0.000 0.299 620 F C 2.014 177.887 175.800 0.123 0.000 1.100 620 F CA 2.350 60.516 58.000 0.276 0.000 1.226 620 F CB -0.645 38.576 39.000 0.369 0.000 0.983 620 F HN 0.115 nan 8.300 nan 0.000 0.479 621 N N 0.422 119.250 118.700 0.213 0.000 2.453 621 N HA -0.059 4.683 4.740 0.003 0.000 0.183 621 N C 1.509 176.963 175.510 -0.094 0.000 1.041 621 N CA 1.025 54.103 53.050 0.048 0.000 0.900 621 N CB -0.480 38.044 38.487 0.062 0.000 0.961 621 N HN 0.412 nan 8.380 nan 0.000 0.443 622 A N 0.260 122.998 122.820 -0.136 0.000 2.278 622 A HA 0.090 4.412 4.320 0.003 0.000 0.212 622 A C 1.235 178.732 177.584 -0.146 0.000 1.213 622 A CA 0.217 52.119 52.037 -0.224 0.000 0.840 622 A CB -0.217 18.517 19.000 -0.443 0.000 0.866 622 A HN 0.349 nan 8.150 nan 0.000 0.489 623 T N -4.630 109.812 114.554 -0.186 0.000 2.844 623 T HA 0.427 4.779 4.350 0.003 0.000 0.274 623 T C 0.076 174.670 174.700 -0.177 0.000 0.991 623 T CA -0.104 61.863 62.100 -0.221 0.000 0.983 623 T CB 0.931 69.550 68.868 -0.415 0.000 1.310 623 T HN -0.088 nan 8.240 nan 0.000 0.596 624 D N -0.314 119.946 120.400 -0.233 0.000 2.349 624 D HA 0.144 4.786 4.640 0.003 0.000 0.215 624 D C 1.914 178.229 176.300 0.026 0.000 1.016 624 D CA 0.160 54.047 54.000 -0.190 0.000 0.870 624 D CB -0.113 40.383 40.800 -0.508 0.000 0.917 624 D HN 0.286 nan 8.370 nan 0.000 0.524 625 M N 0.462 120.046 119.600 -0.026 0.000 2.108 625 M HA -0.140 4.342 4.480 0.003 0.000 0.257 625 M C -0.798 175.442 176.300 -0.101 0.000 1.071 625 M CA 1.563 56.825 55.300 -0.063 0.000 1.093 625 M CB -2.096 30.077 32.600 -0.711 0.000 1.345 625 M HN -0.029 nan 8.290 nan 0.000 0.403 626 P HA -0.191 nan 4.420 nan 0.000 0.219 626 P C 1.126 178.432 177.300 0.010 0.000 1.144 626 P CA 1.355 64.458 63.100 0.006 0.000 0.806 626 P CB -0.215 31.481 31.700 -0.006 0.000 0.771 627 K N -2.351 118.030 120.400 -0.030 0.000 2.211 627 K HA -0.110 4.212 4.320 0.003 0.000 0.203 627 K C 1.578 177.996 176.600 -0.303 0.000 1.050 627 K CA 1.261 57.450 56.287 -0.164 0.000 0.945 627 K CB -0.252 32.115 32.500 -0.222 0.000 0.732 627 K HN 0.319 nan 8.250 nan 0.000 0.451 628 Y N -0.183 120.119 120.300 0.003 0.000 2.464 628 Y HA 0.199 4.751 4.550 0.003 0.000 0.288 628 Y C 1.117 176.962 175.900 -0.092 0.000 1.133 628 Y CA -0.250 57.803 58.100 -0.077 0.000 1.223 628 Y CB 0.597 38.891 38.460 -0.277 0.000 1.187 628 Y HN -0.055 nan 8.280 nan 0.000 0.539 629 M N -0.883 118.766 119.600 0.082 0.000 2.578 629 M HA 0.472 4.954 4.480 0.003 0.000 0.276 629 M C -0.652 175.829 176.300 0.301 0.000 1.245 629 M CA -0.945 54.435 55.300 0.133 0.000 0.871 629 M CB 1.908 34.551 32.600 0.073 0.000 1.722 629 M HN -0.007 nan 8.290 nan 0.000 0.473 630 T N -1.787 112.909 114.554 0.238 0.000 2.788 630 T HA 0.119 4.471 4.350 0.003 0.000 0.287 630 T C 0.794 175.610 174.700 0.193 0.000 1.007 630 T CA -0.432 61.839 62.100 0.285 0.000 1.005 630 T CB 1.111 70.074 68.868 0.158 0.000 1.012 630 T HN 0.944 nan 8.240 nan 0.000 0.530 631 W N 1.220 122.457 121.300 -0.105 0.000 2.335 631 W HA -0.180 4.482 4.660 0.003 0.000 0.311 631 W C 1.065 177.470 176.519 -0.189 0.000 1.213 631 W CA 1.821 58.835 57.345 -0.551 0.000 1.274 631 W CB -0.502 28.745 29.460 -0.354 0.000 1.148 631 W HN 0.703 nan 8.180 nan 0.000 0.498 632 D N 0.444 120.725 120.400 -0.199 0.000 2.123 632 D HA -0.206 4.436 4.640 0.003 0.000 0.196 632 D C 1.989 178.182 176.300 -0.178 0.000 0.992 632 D CA 1.975 55.833 54.000 -0.237 0.000 0.833 632 D CB -0.568 40.196 40.800 -0.061 0.000 0.954 632 D HN 0.425 nan 8.370 nan 0.000 0.455 633 E N -0.459 119.687 120.200 -0.089 0.000 2.047 633 E HA -0.146 4.206 4.350 0.003 0.000 0.191 633 E C 1.944 178.493 176.600 -0.087 0.000 0.987 633 E CA 0.408 56.778 56.400 -0.050 0.000 0.799 633 E CB -0.217 29.494 29.700 0.018 0.000 0.752 633 E HN 0.224 nan 8.360 nan 0.000 0.449 634 F N 1.110 120.904 119.950 -0.259 0.000 2.095 634 F HA -0.225 4.304 4.527 0.003 0.000 0.298 634 F C 2.036 177.608 175.800 -0.381 0.000 1.104 634 F CA 1.247 59.083 58.000 -0.274 0.000 1.232 634 F CB -0.420 38.395 39.000 -0.308 0.000 0.987 634 F HN -0.042 nan 8.300 nan 0.000 0.475 635 F N 1.362 120.802 119.950 -0.851 0.000 2.120 635 F HA -0.238 4.291 4.527 0.003 0.000 0.300 635 F C 2.566 178.052 175.800 -0.523 0.000 1.095 635 F CA 2.428 59.893 58.000 -0.892 0.000 1.249 635 F CB -0.607 37.766 39.000 -1.045 0.000 0.995 635 F HN -0.008 nan 8.300 nan 0.000 0.480 636 K N 0.286 120.526 120.400 -0.267 0.000 2.097 636 K HA -0.213 4.109 4.320 0.003 0.000 0.205 636 K C 2.311 178.753 176.600 -0.263 0.000 1.050 636 K CA 1.448 57.611 56.287 -0.206 0.000 0.938 636 K CB -0.196 32.250 32.500 -0.089 0.000 0.718 636 K HN 0.257 nan 8.250 nan 0.000 0.442 637 K N -1.121 119.101 120.400 -0.297 0.000 2.116 637 K HA -0.079 4.243 4.320 0.003 0.000 0.203 637 K C 1.172 177.584 176.600 -0.313 0.000 1.052 637 K CA 1.439 57.557 56.287 -0.281 0.000 0.952 637 K CB 0.097 32.440 32.500 -0.261 0.000 0.729 637 K HN 0.404 nan 8.250 nan 0.000 0.446 638 G N -0.353 108.144 108.800 -0.505 0.000 2.336 638 G HA2 -0.302 3.660 3.960 0.003 0.000 0.233 638 G HA3 -0.302 3.660 3.960 0.003 0.000 0.233 638 G C -0.051 174.696 174.900 -0.256 0.000 1.053 638 G CA 0.643 45.505 45.100 -0.397 0.000 0.625 638 G HN 0.509 nan 8.290 nan 0.000 0.511 639 Y N -1.923 118.244 120.300 -0.222 0.000 2.581 639 Y HA 0.776 5.328 4.550 0.003 0.000 0.337 639 Y C -1.483 174.546 175.900 0.216 0.000 1.108 639 Y CA -2.401 55.710 58.100 0.018 0.000 1.033 639 Y CB 1.031 39.506 38.460 0.024 0.000 1.318 639 Y HN 0.686 nan 8.280 nan 0.000 0.459 640 F N 2.745 122.802 119.950 0.178 0.000 2.561 640 F HA 0.719 5.248 4.527 0.003 0.000 0.313 640 F C -1.846 173.934 175.800 -0.034 0.000 1.126 640 F CA -1.355 56.652 58.000 0.011 0.000 0.918 640 F CB 1.991 41.091 39.000 0.166 0.000 1.199 640 F HN 0.497 nan 8.300 nan 0.000 0.444 641 V N 6.833 126.181 119.914 -0.945 0.000 2.334 641 V HA 0.254 4.376 4.120 0.003 0.000 0.267 641 V C -0.141 175.181 176.094 -1.287 0.000 1.040 641 V CA -0.862 60.913 62.300 -0.875 0.000 0.866 641 V CB 0.846 32.182 31.823 -0.812 0.000 1.019 641 V HN 0.607 nan 8.190 nan 0.000 0.468 642 V N 8.449 127.775 119.914 -0.979 0.000 2.617 642 V HA 0.065 4.187 4.120 0.003 0.000 0.304 642 V C -1.683 174.066 176.094 -0.576 0.000 1.040 642 V CA -0.737 61.017 62.300 -0.910 0.000 1.149 642 V CB 0.376 31.815 31.823 -0.640 0.000 0.914 642 V HN 0.737 nan 8.190 nan 0.000 0.487 643 P HA 0.117 nan 4.420 nan 0.000 0.271 643 P C -0.537 176.709 177.300 -0.089 0.000 1.233 643 P CA -0.309 62.648 63.100 -0.238 0.000 0.789 643 P CB 0.424 32.034 31.700 -0.149 0.000 0.951 644 D N 0.597 121.001 120.400 0.007 0.000 2.313 644 D HA 0.088 4.730 4.640 0.003 0.000 0.247 644 D C -0.249 176.092 176.300 0.068 0.000 1.094 644 D CA -0.026 54.017 54.000 0.073 0.000 0.925 644 D CB 0.142 41.017 40.800 0.125 0.000 1.188 644 D HN 0.075 nan 8.370 nan 0.000 0.430 645 N N 2.605 121.344 118.700 0.065 0.000 2.918 645 N HA 0.292 5.033 4.740 0.003 0.000 0.270 645 N C -2.225 173.315 175.510 0.050 0.000 1.536 645 N CA -1.852 51.237 53.050 0.065 0.000 0.877 645 N CB 1.074 39.602 38.487 0.067 0.000 1.190 645 N HN 0.166 nan 8.380 nan 0.000 0.492 646 P HA -0.067 nan 4.420 nan 0.000 0.216 646 P C 0.468 177.796 177.300 0.046 0.000 1.153 646 P CA 1.184 64.320 63.100 0.060 0.000 0.858 646 P CB 0.348 32.089 31.700 0.067 0.000 0.789 647 N N -0.457 118.271 118.700 0.047 0.000 2.383 647 N HA -0.006 4.735 4.740 0.003 0.000 0.192 647 N C 0.522 176.056 175.510 0.039 0.000 1.141 647 N CA 0.155 53.230 53.050 0.042 0.000 0.851 647 N CB -0.328 38.185 38.487 0.043 0.000 0.976 647 N HN 0.396 nan 8.380 nan 0.000 0.465 648 R N 1.308 121.830 120.500 0.037 0.000 2.390 648 R HA 0.195 4.537 4.340 0.003 0.000 0.291 648 R C 0.109 176.430 176.300 0.035 0.000 1.070 648 R CA -0.757 55.366 56.100 0.039 0.000 1.014 648 R CB 0.718 31.043 30.300 0.041 0.000 1.007 648 R HN -0.039 nan 8.270 nan 0.000 0.466 649 K N 2.790 123.214 120.400 0.041 0.000 2.448 649 K HA 0.075 4.397 4.320 0.003 0.000 0.278 649 K C -0.698 175.936 176.600 0.056 0.000 1.009 649 K CA -0.389 55.924 56.287 0.044 0.000 0.995 649 K CB 0.719 33.244 32.500 0.042 0.000 0.917 649 K HN 0.358 nan 8.250 nan 0.000 0.481 650 K N 2.847 123.280 120.400 0.056 0.000 2.276 650 K HA 0.107 4.428 4.320 0.003 0.000 0.283 650 K C -0.338 176.321 176.600 0.098 0.000 1.044 650 K CA -0.350 55.982 56.287 0.075 0.000 0.944 650 K CB 1.208 33.738 32.500 0.050 0.000 1.012 650 K HN 0.875 nan 8.250 nan 0.000 0.472 651 T N -1.494 113.142 114.554 0.138 0.000 3.064 651 T HA 0.286 4.638 4.350 0.003 0.000 0.367 651 T C 0.083 174.897 174.700 0.190 0.000 1.202 651 T CA -0.860 61.328 62.100 0.146 0.000 1.133 651 T CB 0.242 69.174 68.868 0.107 0.000 1.074 651 T HN 0.106 nan 8.240 nan 0.000 0.519 652 V N 3.030 123.043 119.914 0.165 0.000 2.655 652 V HA 0.450 4.571 4.120 0.003 0.000 0.300 652 V C 1.416 177.633 176.094 0.205 0.000 1.044 652 V CA -0.533 61.857 62.300 0.150 0.000 1.095 652 V CB 0.020 31.898 31.823 0.093 0.000 0.952 652 V HN 1.143 nan 8.190 nan 0.000 0.485 653 A N 5.260 128.198 122.820 0.196 0.000 2.584 653 A HA 0.273 4.594 4.320 0.003 0.000 0.239 653 A C 1.069 178.745 177.584 0.154 0.000 1.043 653 A CA 0.182 52.357 52.037 0.230 0.000 0.756 653 A CB -0.700 18.372 19.000 0.121 0.000 0.963 653 A HN 1.289 nan 8.150 nan 0.000 0.511 654 L N -0.168 121.140 121.223 0.140 0.000 4.555 654 L HA -0.308 4.034 4.340 0.003 0.000 0.431 654 L C 1.991 178.710 176.870 -0.252 0.000 1.136 654 L CA 1.227 55.930 54.840 -0.229 0.000 0.972 654 L CB -1.267 40.770 42.059 -0.037 0.000 1.999 654 L HN 0.978 nan 8.230 nan 0.000 0.900 655 R N 1.069 121.536 120.500 -0.055 0.000 2.115 655 R HA -0.135 4.207 4.340 0.003 0.000 0.226 655 R C 2.232 178.535 176.300 0.006 0.000 1.100 655 R CA 1.769 57.879 56.100 0.016 0.000 0.980 655 R CB -0.179 30.181 30.300 0.099 0.000 0.875 655 R HN 0.737 nan 8.270 nan 0.000 0.445 656 W N -0.233 121.145 121.300 0.130 0.000 2.363 656 W HA -0.201 4.461 4.660 0.003 0.000 0.296 656 W C 1.456 178.048 176.519 0.120 0.000 1.212 656 W CA 0.251 57.654 57.345 0.097 0.000 1.260 656 W CB -1.213 28.297 29.460 0.084 0.000 1.131 656 W HN 0.042 nan 8.180 nan 0.000 0.530 657 F N 2.849 122.248 119.950 -0.918 0.000 2.163 657 F HA 0.110 4.639 4.527 0.003 0.000 0.297 657 F C 2.619 178.208 175.800 -0.351 0.000 1.094 657 F CA 2.414 59.934 58.000 -0.799 0.000 1.290 657 F CB -0.848 37.412 39.000 -1.232 0.000 1.017 657 F HN -0.105 nan 8.300 nan 0.000 0.483 658 A N -0.001 122.649 122.820 -0.283 0.000 1.933 658 A HA -0.180 4.142 4.320 0.003 0.000 0.218 658 A C 1.930 179.385 177.584 -0.216 0.000 1.175 658 A CA 1.810 53.747 52.037 -0.167 0.000 0.628 658 A CB -0.772 18.316 19.000 0.147 0.000 0.814 658 A HN 0.582 nan 8.150 nan 0.000 0.444 659 E N -1.157 118.966 120.200 -0.130 0.000 2.465 659 E HA 0.291 4.642 4.350 0.003 0.000 0.191 659 E C 0.902 177.450 176.600 -0.088 0.000 1.053 659 E CA 0.125 56.479 56.400 -0.076 0.000 0.869 659 E CB -0.121 29.581 29.700 0.002 0.000 0.977 659 E HN 0.674 nan 8.360 nan 0.000 0.483 660 G N 3.000 111.699 108.800 -0.169 0.000 2.283 660 G HA2 -0.358 3.604 3.960 0.003 0.000 0.280 660 G HA3 -0.358 3.604 3.960 0.003 0.000 0.280 660 G C 0.254 175.170 174.900 0.026 0.000 1.029 660 G CA 1.099 46.129 45.100 -0.116 0.000 0.840 660 G HN 0.370 nan 8.290 nan 0.000 0.505 661 R N -1.317 119.256 120.500 0.122 0.000 2.944 661 R HA 0.748 5.090 4.340 0.003 0.000 0.233 661 R C -0.374 176.068 176.300 0.236 0.000 1.346 661 R CA -1.051 55.135 56.100 0.144 0.000 1.082 661 R CB 0.856 31.225 30.300 0.114 0.000 1.434 661 R HN 0.089 nan 8.270 nan 0.000 0.510 662 E N 1.691 121.959 120.200 0.114 0.000 2.392 662 E HA 0.014 4.366 4.350 0.003 0.000 0.264 662 E C -0.527 176.006 176.600 -0.111 0.000 1.024 662 E CA -0.234 56.171 56.400 0.007 0.000 0.903 662 E CB 0.544 30.208 29.700 -0.059 0.000 0.963 662 E HN 0.239 nan 8.360 nan 0.000 0.432 663 K N 3.085 123.164 120.400 -0.535 0.000 2.491 663 K HA -0.098 4.224 4.320 0.003 0.000 0.279 663 K C -0.404 175.814 176.600 -0.636 0.000 1.026 663 K CA 0.398 55.900 56.287 -1.308 0.000 1.070 663 K CB 0.357 31.967 32.500 -1.484 0.000 0.887 663 K HN 0.633 nan 8.250 nan 0.000 0.481 664 D N 1.269 121.369 120.400 -0.500 0.000 2.520 664 D HA -0.022 4.620 4.640 0.003 0.000 0.223 664 D C 0.424 176.622 176.300 -0.170 0.000 1.186 664 D CA -0.256 53.618 54.000 -0.210 0.000 0.821 664 D CB -0.056 40.717 40.800 -0.044 0.000 1.072 664 D HN 0.498 nan 8.370 nan 0.000 0.518 665 T N -2.277 112.138 114.554 -0.232 0.000 2.824 665 T HA 0.453 4.805 4.350 0.003 0.000 0.277 665 T C -2.000 172.482 174.700 -0.363 0.000 0.975 665 T CA -1.365 60.577 62.100 -0.265 0.000 0.966 665 T CB 1.582 70.332 68.868 -0.197 0.000 1.054 665 T HN -0.329 nan 8.240 nan 0.000 0.533 666 P HA 0.220 nan 4.420 nan 0.000 0.253 666 P C -0.098 177.135 177.300 -0.110 0.000 1.260 666 P CA -0.091 62.803 63.100 -0.344 0.000 0.800 666 P CB -0.101 31.398 31.700 -0.334 0.000 1.162 667 D N -0.997 119.326 120.400 -0.127 0.000 2.419 667 D HA -0.098 4.544 4.640 0.003 0.000 0.236 667 D C 0.177 176.615 176.300 0.230 0.000 1.165 667 D CA 0.136 54.286 54.000 0.250 0.000 0.882 667 D CB 0.386 41.417 40.800 0.384 0.000 1.201 667 D HN 0.026 nan 8.370 nan 0.000 0.443 668 W N 1.879 123.070 121.300 -0.182 0.000 3.438 668 W HA 0.398 5.059 4.660 0.003 0.000 0.322 668 W C 0.803 176.775 176.519 -0.912 0.000 1.261 668 W CA -0.262 56.831 57.345 -0.419 0.000 1.788 668 W CB -0.433 28.733 29.460 -0.490 0.000 1.065 668 W HN 0.385 nan 8.180 nan 0.000 0.715 669 G N -0.488 107.637 108.800 -1.126 0.000 2.495 669 G HA2 0.420 4.381 3.960 0.003 0.000 0.294 669 G HA3 0.420 4.381 3.960 0.003 0.000 0.294 669 G C -3.115 171.027 174.900 -1.262 0.000 1.397 669 G CA -1.087 42.877 45.100 -1.893 0.000 0.790 669 G HN -0.412 nan 8.290 nan 0.000 0.486 670 P HA 0.305 nan 4.420 nan 0.000 0.276 670 P C -0.414 176.555 177.300 -0.551 0.000 1.252 670 P CA -0.387 62.166 63.100 -0.912 0.000 0.802 670 P CB 1.114 32.646 31.700 -0.280 0.000 1.035 671 R N 0.791 121.066 120.500 -0.374 0.000 2.643 671 R HA 0.145 4.487 4.340 0.003 0.000 0.270 671 R C 1.832 178.022 176.300 -0.183 0.000 1.061 671 R CA -0.409 55.548 56.100 -0.238 0.000 1.107 671 R CB 0.013 30.228 30.300 -0.141 0.000 0.999 671 R HN 0.472 nan 8.270 nan 0.000 0.460 672 L N 2.222 123.343 121.223 -0.169 0.000 2.064 672 L HA -0.345 3.996 4.340 0.003 0.000 0.216 672 L C 1.901 178.713 176.870 -0.098 0.000 1.077 672 L CA 2.353 57.111 54.840 -0.137 0.000 0.766 672 L CB -0.741 41.240 42.059 -0.129 0.000 0.890 672 L HN 0.772 nan 8.230 nan 0.000 0.435 673 N N -0.944 117.707 118.700 -0.082 0.000 2.453 673 N HA -0.185 4.557 4.740 0.003 0.000 0.183 673 N C 1.088 176.573 175.510 -0.042 0.000 1.041 673 N CA 1.101 54.119 53.050 -0.053 0.000 0.900 673 N CB -0.416 38.048 38.487 -0.040 0.000 0.961 673 N HN 0.405 nan 8.380 nan 0.000 0.443 674 N N -0.630 118.037 118.700 -0.054 0.000 2.295 674 N HA 0.122 4.864 4.740 0.003 0.000 0.221 674 N C -0.734 174.758 175.510 -0.029 0.000 1.129 674 N CA -0.125 52.905 53.050 -0.034 0.000 0.836 674 N CB 0.294 38.764 38.487 -0.029 0.000 1.040 674 N HN 0.340 nan 8.380 nan 0.000 0.494 675 Q N -0.345 119.432 119.800 -0.038 0.000 2.501 675 Q HA 0.442 4.784 4.340 0.003 0.000 0.288 675 Q C -1.388 174.601 176.000 -0.018 0.000 1.051 675 Q CA -0.826 54.964 55.803 -0.021 0.000 0.788 675 Q CB 2.883 31.594 28.738 -0.045 0.000 1.469 675 Q HN -0.107 nan 8.270 nan 0.000 0.416 676 V N 1.034 120.948 119.914 -0.001 0.000 2.357 676 V HA 0.139 4.261 4.120 0.003 0.000 0.284 676 V C -0.160 175.929 176.094 -0.007 0.000 1.018 676 V CA -0.403 61.895 62.300 -0.004 0.000 0.841 676 V CB 1.073 32.900 31.823 0.006 0.000 0.991 676 V HN 1.069 nan 8.190 nan 0.000 0.437 677 C N 5.536 124.823 119.300 -0.023 0.000 4.350 677 C HA -0.143 4.318 4.460 0.003 0.000 0.302 677 C C 1.420 176.388 174.990 -0.037 0.000 1.390 677 C CA 0.810 59.810 59.018 -0.029 0.000 2.016 677 C CB -2.362 25.368 27.740 -0.016 0.000 1.271 677 C HN 1.206 nan 8.230 nan 0.000 0.760 678 R N -1.561 118.904 120.500 -0.058 0.000 3.301 678 R HA -0.245 4.097 4.340 0.003 0.000 0.249 678 R C -0.525 175.737 176.300 -0.064 0.000 0.964 678 R CA 1.737 57.780 56.100 -0.094 0.000 0.653 678 R CB -1.681 28.534 30.300 -0.142 0.000 1.043 678 R HN 0.788 nan 8.270 nan 0.000 0.454 679 K N 0.201 120.615 120.400 0.024 0.000 2.426 679 K HA 0.700 5.021 4.320 0.003 0.000 0.251 679 K C 0.262 177.000 176.600 0.231 0.000 0.941 679 K CA -0.421 55.955 56.287 0.148 0.000 0.808 679 K CB 2.269 34.838 32.500 0.115 0.000 1.265 679 K HN 0.430 nan 8.250 nan 0.000 0.432 680 G N 0.950 110.030 108.800 0.467 0.000 2.746 680 G HA2 -0.195 3.767 3.960 0.003 0.000 0.685 680 G HA3 -0.195 3.767 3.960 0.003 0.000 0.685 680 G C -0.606 174.524 174.900 0.383 0.000 1.350 680 G CA -0.981 44.390 45.100 0.451 0.000 0.837 680 G HN 0.396 nan 8.290 nan 0.000 0.564 681 L N 0.136 121.463 121.223 0.172 0.000 2.479 681 L HA 0.337 4.679 4.340 0.003 0.000 0.248 681 L C 2.262 179.139 176.870 0.011 0.000 1.205 681 L CA 0.175 54.992 54.840 -0.038 0.000 0.817 681 L CB 0.582 42.488 42.059 -0.254 0.000 1.162 681 L HN 0.892 nan 8.230 nan 0.000 0.486 682 Q N 0.254 120.043 119.800 -0.018 0.000 2.364 682 Q HA -0.072 4.270 4.340 0.003 0.000 0.207 682 Q C 0.520 176.527 176.000 0.012 0.000 0.970 682 Q CA 0.719 56.540 55.803 0.030 0.000 0.888 682 Q CB 0.003 28.823 28.738 0.137 0.000 0.951 682 Q HN 0.834 nan 8.270 nan 0.000 0.469 683 T N -2.143 112.413 114.554 0.004 0.000 2.855 683 T HA -0.002 4.350 4.350 0.003 0.000 0.322 683 T C 1.039 175.748 174.700 0.015 0.000 1.088 683 T CA 0.234 62.345 62.100 0.018 0.000 1.104 683 T CB 0.989 69.879 68.868 0.037 0.000 0.996 683 T HN 0.063 nan 8.240 nan 0.000 0.549 684 T N 1.844 116.402 114.554 0.007 0.000 2.607 684 T HA -0.183 4.169 4.350 0.003 0.000 0.267 684 T C 2.325 177.012 174.700 -0.021 0.000 1.049 684 T CA 2.423 64.519 62.100 -0.006 0.000 1.162 684 T CB -1.054 67.806 68.868 -0.012 0.000 0.863 684 T HN 1.012 nan 8.240 nan 0.000 0.424 685 T N -1.134 113.386 114.554 -0.057 0.000 3.035 685 T HA 0.239 4.591 4.350 0.003 0.000 0.268 685 T C 1.817 176.531 174.700 0.023 0.000 1.109 685 T CA 1.246 63.309 62.100 -0.061 0.000 1.119 685 T CB -0.445 68.320 68.868 -0.172 0.000 0.900 685 T HN 0.657 nan 8.240 nan 0.000 0.503 686 G N 1.008 109.838 108.800 0.051 0.000 2.159 686 G HA2 -0.226 3.736 3.960 0.003 0.000 0.256 686 G HA3 -0.226 3.736 3.960 0.003 0.000 0.256 686 G C -0.025 174.992 174.900 0.194 0.000 0.977 686 G CA 0.423 45.587 45.100 0.108 0.000 0.652 686 G HN 0.727 nan 8.290 nan 0.000 0.531 687 K N -0.864 119.642 120.400 0.176 0.000 2.316 687 K HA 0.701 5.023 4.320 0.003 0.000 0.234 687 K C 0.038 176.775 176.600 0.228 0.000 1.054 687 K CA -1.026 55.426 56.287 0.277 0.000 0.879 687 K CB 2.095 34.748 32.500 0.255 0.000 1.252 687 K HN -0.003 nan 8.250 nan 0.000 0.471 688 V N 2.554 122.640 119.914 0.287 0.000 2.415 688 V HA 0.014 4.136 4.120 0.003 0.000 0.267 688 V C -0.253 175.936 176.094 0.160 0.000 1.042 688 V CA 0.178 62.572 62.300 0.156 0.000 1.000 688 V CB 0.057 31.968 31.823 0.147 0.000 1.015 688 V HN 0.583 nan 8.190 nan 0.000 0.478 689 E N 4.888 125.139 120.200 0.086 0.000 1.963 689 E HA 0.212 4.564 4.350 0.003 0.000 0.274 689 E C -0.023 176.588 176.600 0.018 0.000 1.061 689 E CA -0.224 56.296 56.400 0.201 0.000 0.847 689 E CB 0.530 30.375 29.700 0.242 0.000 1.083 689 E HN 0.614 nan 8.360 nan 0.000 0.402 690 F N 1.517 121.478 119.950 0.017 0.000 2.451 690 F HA 0.001 4.530 4.527 0.003 0.000 0.299 690 F C 1.016 176.821 175.800 0.008 0.000 1.101 690 F CA 0.708 58.635 58.000 -0.122 0.000 1.436 690 F CB 0.194 39.048 39.000 -0.244 0.000 1.074 690 F HN 0.334 nan 8.300 nan 0.000 0.553 691 I N 0.411 121.111 120.570 0.217 0.000 2.495 691 I HA 0.311 4.482 4.170 0.003 0.000 0.277 691 I C -0.153 176.093 176.117 0.216 0.000 1.045 691 I CA -0.889 60.519 61.300 0.181 0.000 1.135 691 I CB 0.971 39.052 38.000 0.135 0.000 1.241 691 I HN -0.195 nan 8.210 nan 0.000 0.469 692 A N 4.050 126.966 122.820 0.160 0.000 2.505 692 A HA 0.203 4.525 4.320 0.003 0.000 0.271 692 A C 1.576 179.256 177.584 0.160 0.000 1.112 692 A CA 0.214 52.345 52.037 0.158 0.000 0.781 692 A CB -0.065 19.012 19.000 0.128 0.000 1.059 692 A HN 0.864 nan 8.150 nan 0.000 0.508 693 T N 0.826 115.480 114.554 0.167 0.000 2.788 693 T HA -0.231 4.121 4.350 0.003 0.000 0.268 693 T C 1.998 176.768 174.700 0.118 0.000 1.044 693 T CA 1.868 64.049 62.100 0.135 0.000 1.139 693 T CB -0.729 68.184 68.868 0.076 0.000 0.867 693 T HN 1.055 nan 8.240 nan 0.000 0.454 694 S N 2.625 118.398 115.700 0.122 0.000 2.348 694 S HA -0.023 4.449 4.470 0.003 0.000 0.221 694 S C 2.128 176.790 174.600 0.103 0.000 1.033 694 S CA 1.138 59.414 58.200 0.126 0.000 1.010 694 S CB -1.100 62.221 63.200 0.202 0.000 0.891 694 S HN 0.506 nan 8.310 nan 0.000 0.442 695 L N 1.266 122.519 121.223 0.049 0.000 2.131 695 L HA -0.027 4.315 4.340 0.003 0.000 0.210 695 L C 2.922 179.883 176.870 0.152 0.000 1.092 695 L CA 1.465 56.331 54.840 0.043 0.000 0.759 695 L CB -0.465 41.567 42.059 -0.046 0.000 0.903 695 L HN 0.392 nan 8.230 nan 0.000 0.435 696 K N 0.603 121.081 120.400 0.130 0.000 2.057 696 K HA -0.173 4.148 4.320 0.003 0.000 0.207 696 K C 1.778 178.457 176.600 0.131 0.000 1.049 696 K CA 1.634 57.997 56.287 0.126 0.000 0.931 696 K CB -0.017 32.557 32.500 0.124 0.000 0.714 696 K HN 0.385 nan 8.250 nan 0.000 0.440 697 N N -0.396 118.388 118.700 0.141 0.000 2.084 697 N HA -0.187 4.555 4.740 0.003 0.000 0.190 697 N C 1.697 177.320 175.510 0.188 0.000 1.030 697 N CA 1.165 54.299 53.050 0.140 0.000 0.849 697 N CB -0.202 38.365 38.487 0.133 0.000 1.012 697 N HN 0.071 nan 8.380 nan 0.000 0.423 698 F N 2.582 122.550 119.950 0.029 0.000 2.065 698 F HA -0.221 4.308 4.527 0.003 0.000 0.298 698 F C 2.349 178.213 175.800 0.107 0.000 1.112 698 F CA 1.655 59.667 58.000 0.020 0.000 1.212 698 F CB -0.434 38.523 39.000 -0.071 0.000 0.975 698 F HN 0.152 nan 8.300 nan 0.000 0.476 699 E N -0.560 119.698 120.200 0.096 0.000 2.150 699 E HA -0.203 4.148 4.350 0.003 0.000 0.193 699 E C 1.775 178.367 176.600 -0.014 0.000 0.985 699 E CA 1.469 57.868 56.400 -0.001 0.000 0.814 699 E CB -0.795 28.945 29.700 0.067 0.000 0.752 699 E HN 0.572 nan 8.360 nan 0.000 0.466 700 E N 0.898 121.116 120.200 0.030 0.000 2.347 700 E HA -0.120 4.232 4.350 0.003 0.000 0.196 700 E C 1.712 178.309 176.600 -0.005 0.000 1.008 700 E CA 0.519 56.930 56.400 0.017 0.000 0.852 700 E CB 0.004 29.729 29.700 0.042 0.000 0.783 700 E HN 0.398 nan 8.360 nan 0.000 0.505 701 Q N -0.657 119.145 119.800 0.003 0.000 2.444 701 Q HA 0.058 4.400 4.340 0.003 0.000 0.206 701 Q C 1.040 176.944 176.000 -0.159 0.000 0.948 701 Q CA 0.465 56.268 55.803 -0.000 0.000 0.946 701 Q CB 0.787 29.607 28.738 0.138 0.000 1.027 701 Q HN 0.402 nan 8.270 nan 0.000 0.513 702 G N -0.094 108.579 108.800 -0.210 0.000 2.201 702 G HA2 -0.260 3.702 3.960 0.003 0.000 0.212 702 G HA3 -0.260 3.702 3.960 0.003 0.000 0.212 702 G C -0.282 174.340 174.900 -0.464 0.000 0.994 702 G CA -0.532 44.367 45.100 -0.335 0.000 0.644 702 G HN 0.344 nan 8.290 nan 0.000 0.508 703 Y N 2.277 122.267 120.300 -0.517 0.000 2.667 703 Y HA 0.456 5.008 4.550 0.003 0.000 0.340 703 Y C 0.982 176.709 175.900 -0.287 0.000 1.303 703 Y CA -0.933 56.760 58.100 -0.679 0.000 1.769 703 Y CB 0.039 37.290 38.460 -2.016 0.000 1.804 703 Y HN 0.067 nan 8.280 nan 0.000 0.451 704 I N 2.453 123.047 120.570 0.041 0.000 2.452 704 I HA 0.021 4.193 4.170 0.003 0.000 0.287 704 I C 0.106 176.367 176.117 0.239 0.000 1.079 704 I CA 0.032 61.397 61.300 0.108 0.000 1.387 704 I CB 0.520 38.549 38.000 0.048 0.000 1.404 704 I HN 0.440 nan 8.210 nan 0.000 0.522 705 D N 5.779 126.338 120.400 0.265 0.000 2.420 705 D HA 0.103 4.744 4.640 0.003 0.000 0.255 705 D C 0.917 177.332 176.300 0.191 0.000 1.185 705 D CA -0.348 53.822 54.000 0.282 0.000 0.904 705 D CB 0.970 42.048 40.800 0.464 0.000 1.102 705 D HN 0.616 nan 8.370 nan 0.000 0.534 706 E N 1.843 122.126 120.200 0.138 0.000 2.130 706 E HA -0.255 4.097 4.350 0.003 0.000 0.196 706 E C 0.335 176.915 176.600 -0.034 0.000 0.998 706 E CA 1.304 57.728 56.400 0.041 0.000 0.806 706 E CB 0.134 29.838 29.700 0.006 0.000 0.738 706 E HN 0.528 nan 8.360 nan 0.000 0.459 707 H N -1.018 118.124 119.070 0.120 0.000 2.536 707 H HA 0.226 4.783 4.556 0.003 0.000 0.276 707 H C 0.202 175.623 175.328 0.156 0.000 1.019 707 H CA 0.384 56.525 56.048 0.155 0.000 1.159 707 H CB 0.289 30.180 29.762 0.215 0.000 1.373 707 H HN -0.105 nan 8.280 nan 0.000 0.584 708 R N 1.327 121.952 120.500 0.208 0.000 2.734 708 R HA 0.148 4.490 4.340 0.003 0.000 0.242 708 R C -3.179 173.210 176.300 0.148 0.000 1.617 708 R CA -1.501 54.711 56.100 0.186 0.000 1.572 708 R CB 0.637 31.071 30.300 0.223 0.000 1.477 708 R HN 0.103 nan 8.270 nan 0.000 0.707 709 P HA 0.050 nan 4.420 nan 0.000 0.275 709 P C 0.651 178.004 177.300 0.087 0.000 1.228 709 P CA 0.022 63.173 63.100 0.085 0.000 0.786 709 P CB 1.543 33.268 31.700 0.042 0.000 0.927 710 S N 2.344 118.096 115.700 0.086 0.000 2.399 710 S HA -0.116 4.355 4.470 0.003 0.000 0.231 710 S C 1.119 175.780 174.600 0.102 0.000 1.022 710 S CA 0.665 58.917 58.200 0.087 0.000 0.983 710 S CB -0.507 62.752 63.200 0.099 0.000 0.803 710 S HN 0.586 nan 8.310 nan 0.000 0.480 711 M N 2.408 122.067 119.600 0.099 0.000 2.209 711 M HA 0.280 4.762 4.480 0.003 0.000 0.355 711 M C -0.474 175.930 176.300 0.173 0.000 1.171 711 M CA -0.668 54.716 55.300 0.139 0.000 1.069 711 M CB 0.963 33.624 32.600 0.102 0.000 1.622 711 M HN 0.349 nan 8.290 nan 0.000 0.459 712 H N 4.115 123.281 119.070 0.160 0.000 3.026 712 H HA 0.274 4.832 4.556 0.003 0.000 0.289 712 H C -0.818 174.792 175.328 0.469 0.000 1.022 712 H CA 0.842 57.033 56.048 0.240 0.000 1.477 712 H CB 0.212 30.046 29.762 0.119 0.000 1.510 712 H HN 0.736 nan 8.280 nan 0.000 0.535 713 T N 1.495 116.078 114.554 0.047 0.000 2.804 713 T HA 0.176 4.528 4.350 0.003 0.000 0.290 713 T C -0.826 173.999 174.700 0.209 0.000 1.099 713 T CA -1.016 60.961 62.100 -0.205 0.000 1.011 713 T CB 0.536 69.037 68.868 -0.610 0.000 1.291 713 T HN 0.470 nan 8.240 nan 0.000 0.523 714 Y N 1.743 122.036 120.300 -0.013 0.000 2.632 714 Y HA 0.524 5.076 4.550 0.003 0.000 0.336 714 Y C -0.499 175.543 175.900 0.236 0.000 1.237 714 Y CA -0.950 57.297 58.100 0.246 0.000 1.595 714 Y CB -0.450 38.034 38.460 0.040 0.000 1.508 714 Y HN 0.511 nan 8.280 nan 0.000 0.480 715 V N 8.550 128.469 119.914 0.009 0.000 2.408 715 V HA 0.206 4.328 4.120 0.003 0.000 0.267 715 V C -1.980 174.001 176.094 -0.188 0.000 1.047 715 V CA -1.945 60.313 62.300 -0.069 0.000 0.937 715 V CB 0.618 32.441 31.823 0.000 0.000 0.999 715 V HN 0.638 nan 8.190 nan 0.000 0.472 716 P HA 0.112 nan 4.420 nan 0.000 0.264 716 P C -0.132 177.166 177.300 -0.004 0.000 1.193 716 P CA 0.111 63.003 63.100 -0.348 0.000 0.763 716 P CB 0.461 31.785 31.700 -0.627 0.000 0.810 717 A N 5.184 128.048 122.820 0.072 0.000 2.548 717 A HA -0.008 4.314 4.320 0.003 0.000 0.247 717 A C 1.302 178.944 177.584 0.098 0.000 1.067 717 A CA -0.432 51.622 52.037 0.028 0.000 0.757 717 A CB -0.431 18.533 19.000 -0.061 0.000 0.996 717 A HN 0.850 nan 8.150 nan 0.000 0.504 718 W N 1.775 123.163 121.300 0.146 0.000 2.721 718 W HA 0.049 4.711 4.660 0.003 0.000 0.245 718 W C 0.103 176.667 176.519 0.074 0.000 1.276 718 W CA 0.681 58.085 57.345 0.098 0.000 1.342 718 W CB -0.188 29.235 29.460 -0.062 0.000 1.135 718 W HN 0.751 nan 8.180 nan 0.000 0.654 719 E N 2.145 122.344 120.200 -0.001 0.000 3.374 719 E HA 0.193 4.545 4.350 0.003 0.000 0.223 719 E C -0.714 175.863 176.600 -0.039 0.000 1.210 719 E CA -0.182 56.242 56.400 0.040 0.000 0.987 719 E CB 0.323 29.978 29.700 -0.075 0.000 1.322 719 E HN 0.057 nan 8.360 nan 0.000 0.404 720 S N 0.839 116.566 115.700 0.045 0.000 2.634 720 S HA 0.285 4.757 4.470 0.003 0.000 0.296 720 S C 0.883 175.495 174.600 0.020 0.000 1.104 720 S CA -0.806 57.406 58.200 0.019 0.000 0.920 720 S CB 1.684 64.932 63.200 0.080 0.000 1.111 720 S HN 0.336 nan 8.310 nan 0.000 0.493 721 Q N 0.766 120.551 119.800 -0.025 0.000 2.170 721 Q HA -0.119 4.223 4.340 0.003 0.000 0.203 721 Q C 1.746 177.693 176.000 -0.088 0.000 0.976 721 Q CA 1.677 57.454 55.803 -0.043 0.000 0.858 721 Q CB -0.328 28.378 28.738 -0.054 0.000 0.907 721 Q HN 0.874 nan 8.270 nan 0.000 0.433 722 K N -1.232 119.052 120.400 -0.194 0.000 2.353 722 K HA 0.041 4.363 4.320 0.003 0.000 0.195 722 K C 1.025 177.396 176.600 -0.382 0.000 1.031 722 K CA 0.435 56.528 56.287 -0.323 0.000 1.079 722 K CB 0.439 32.667 32.500 -0.452 0.000 0.857 722 K HN 0.166 nan 8.250 nan 0.000 0.535 723 H N -0.245 118.862 119.070 0.062 0.000 2.788 723 H HA 0.155 4.712 4.556 0.003 0.000 0.262 723 H C 0.120 175.512 175.328 0.107 0.000 0.968 723 H CA -0.046 56.057 56.048 0.092 0.000 1.218 723 H CB 0.730 30.564 29.762 0.121 0.000 1.443 723 H HN 0.110 nan 8.280 nan 0.000 0.478 724 S N 2.048 117.867 115.700 0.198 0.000 2.545 724 S HA 0.128 4.600 4.470 0.003 0.000 0.275 724 S C -1.566 173.106 174.600 0.120 0.000 1.299 724 S CA -1.321 56.988 58.200 0.181 0.000 1.048 724 S CB 1.349 64.662 63.200 0.188 0.000 0.938 724 S HN -0.055 nan 8.310 nan 0.000 0.496 725 P HA -0.039 nan 4.420 nan 0.000 0.220 725 P C 1.198 178.530 177.300 0.054 0.000 1.148 725 P CA 0.366 63.509 63.100 0.072 0.000 0.803 725 P CB 0.142 31.884 31.700 0.070 0.000 0.782 726 L N -0.623 120.656 121.223 0.093 0.000 2.275 726 L HA -0.036 4.306 4.340 0.003 0.000 0.215 726 L C 2.220 179.128 176.870 0.063 0.000 1.119 726 L CA 1.249 56.156 54.840 0.112 0.000 0.790 726 L CB -1.824 40.368 42.059 0.222 0.000 0.919 726 L HN -0.083 nan 8.230 nan 0.000 0.443 727 A N -1.185 121.669 122.820 0.057 0.000 2.019 727 A HA -0.144 4.178 4.320 0.003 0.000 0.219 727 A C 2.336 179.900 177.584 -0.032 0.000 1.164 727 A CA 1.609 53.661 52.037 0.026 0.000 0.644 727 A CB -0.678 18.331 19.000 0.017 0.000 0.805 727 A HN 0.233 nan 8.150 nan 0.000 0.449 728 V N -0.149 119.734 119.914 -0.053 0.000 2.392 728 V HA -0.269 3.853 4.120 0.003 0.000 0.249 728 V C 2.415 178.423 176.094 -0.143 0.000 1.059 728 V CA 2.415 64.670 62.300 -0.076 0.000 1.051 728 V CB -0.569 31.218 31.823 -0.060 0.000 0.658 728 V HN 0.548 nan 8.190 nan 0.000 0.455 729 K N -1.405 118.828 120.400 -0.279 0.000 2.166 729 K HA 0.058 4.379 4.320 0.003 0.000 0.201 729 K C -0.088 176.146 176.600 -0.611 0.000 1.052 729 K CA 0.557 56.519 56.287 -0.541 0.000 0.969 729 K CB 0.245 32.175 32.500 -0.949 0.000 0.761 729 K HN 0.452 nan 8.250 nan 0.000 0.459 730 Y N 1.040 121.322 120.300 -0.029 0.000 2.805 730 Y HA 0.209 4.761 4.550 0.003 0.000 0.339 730 Y C -1.960 173.903 175.900 -0.061 0.000 1.012 730 Y CA -3.044 55.010 58.100 -0.078 0.000 1.262 730 Y CB 0.920 39.328 38.460 -0.086 0.000 1.100 730 Y HN 0.029 nan 8.280 nan 0.000 0.559 731 P HA -0.080 nan 4.420 nan 0.000 0.225 731 P C 0.036 177.337 177.300 0.003 0.000 1.156 731 P CA 0.901 64.006 63.100 0.007 0.000 0.787 731 P CB 0.935 32.629 31.700 -0.010 0.000 0.802 732 L N 0.375 121.600 121.223 0.003 0.000 2.290 732 L HA 0.444 4.786 4.340 0.003 0.000 0.284 732 L C 1.072 177.931 176.870 -0.018 0.000 1.078 732 L CA -0.742 54.089 54.840 -0.014 0.000 0.815 732 L CB 1.028 43.070 42.059 -0.029 0.000 1.162 732 L HN -0.105 nan 8.230 nan 0.000 0.435 733 G N 4.322 113.111 108.800 -0.019 0.000 2.320 733 G HA2 0.494 4.455 3.960 0.003 0.000 0.300 733 G HA3 0.494 4.455 3.960 0.003 0.000 0.300 733 G C -0.623 174.260 174.900 -0.028 0.000 1.126 733 G CA -0.466 44.619 45.100 -0.025 0.000 0.896 733 G HN 0.576 nan 8.290 nan 0.000 0.436 734 M N 3.904 123.478 119.600 -0.043 0.000 2.364 734 M HA 0.697 5.179 4.480 0.003 0.000 0.334 734 M C -0.898 175.367 176.300 -0.058 0.000 1.107 734 M CA -0.999 54.270 55.300 -0.053 0.000 0.988 734 M CB 1.655 34.213 32.600 -0.071 0.000 1.673 734 M HN 0.472 nan 8.290 nan 0.000 0.441 735 L N 2.719 123.901 121.223 -0.068 0.000 2.342 735 L HA 0.875 5.217 4.340 0.003 0.000 0.271 735 L C -0.879 175.882 176.870 -0.181 0.000 1.008 735 L CA -0.600 54.197 54.840 -0.071 0.000 0.818 735 L CB 2.178 44.236 42.059 -0.002 0.000 1.296 735 L HN 0.784 nan 8.230 nan 0.000 0.427 736 S N 0.547 116.172 115.700 -0.125 0.000 2.204 736 S HA 0.529 5.001 4.470 0.003 0.000 0.147 736 S C -2.631 171.992 174.600 0.038 0.000 1.711 736 S CA -1.042 57.082 58.200 -0.127 0.000 1.274 736 S CB 0.326 63.496 63.200 -0.050 0.000 1.257 736 S HN 0.540 nan 8.310 nan 0.000 0.404 737 P HA 0.129 nan 4.420 nan 0.000 0.280 737 P C -0.125 177.428 177.300 0.421 0.000 1.278 737 P CA -0.247 63.009 63.100 0.260 0.000 0.787 737 P CB 0.232 32.138 31.700 0.344 0.000 1.163 738 H N 0.428 119.541 119.070 0.072 0.000 2.732 738 H HA 0.117 4.674 4.556 0.003 0.000 0.351 738 H C -1.625 173.499 175.328 -0.340 0.000 1.090 738 H CA -1.844 54.137 56.048 -0.111 0.000 1.431 738 H CB -0.218 29.383 29.762 -0.269 0.000 1.447 738 H HN 0.357 nan 8.280 nan 0.000 0.582 739 P HA -0.100 nan 4.420 nan 0.000 0.262 739 P C 0.533 177.454 177.300 -0.631 0.000 1.182 739 P CA 0.037 62.855 63.100 -0.470 0.000 0.761 739 P CB 1.135 32.855 31.700 0.033 0.000 0.795 740 R N 4.010 123.928 120.500 -0.968 0.000 2.066 740 R HA -0.046 4.296 4.340 0.003 0.000 0.232 740 R C 1.130 177.030 176.300 -0.667 0.000 1.131 740 R CA 1.796 57.415 56.100 -0.802 0.000 0.955 740 R CB -1.086 28.644 30.300 -0.949 0.000 0.851 740 R HN 0.442 nan 8.270 nan 0.000 0.432 741 F N -0.005 119.903 119.950 -0.070 0.000 2.730 741 F HA 0.440 4.969 4.527 0.003 0.000 0.295 741 F C 0.050 175.845 175.800 -0.008 0.000 1.143 741 F CA -0.226 57.740 58.000 -0.055 0.000 1.367 741 F CB 0.465 39.335 39.000 -0.217 0.000 0.970 741 F HN -0.055 nan 8.300 nan 0.000 0.514 742 S N 0.669 116.438 115.700 0.115 0.000 2.543 742 S HA 0.409 4.881 4.470 0.003 0.000 0.274 742 S C -1.057 173.189 174.600 -0.589 0.000 1.149 742 S CA -0.715 57.409 58.200 -0.127 0.000 0.866 742 S CB 1.201 64.391 63.200 -0.017 0.000 1.111 742 S HN 0.037 nan 8.310 nan 0.000 0.457 743 M N 5.574 124.549 119.600 -1.042 0.000 2.923 743 M HA 0.324 4.806 4.480 0.003 0.000 0.311 743 M C 0.264 176.328 176.300 -0.393 0.000 1.376 743 M CA 0.835 55.595 55.300 -0.900 0.000 1.468 743 M CB -2.015 30.053 32.600 -0.886 0.000 1.151 743 M HN 0.951 nan 8.290 nan 0.000 0.517 744 H N -0.074 118.826 119.070 -0.283 0.000 1.452 744 H HA -0.253 4.305 4.556 0.003 0.000 0.090 744 H C 1.228 176.476 175.328 -0.134 0.000 0.642 744 H CA 2.358 58.290 56.048 -0.194 0.000 1.901 744 H CB -1.435 28.221 29.762 -0.177 0.000 2.257 744 H HN 0.583 nan 8.280 nan 0.000 0.961 745 T N 0.289 114.866 114.554 0.039 0.000 2.995 745 T HA 0.070 4.422 4.350 0.003 0.000 0.269 745 T C 1.428 176.049 174.700 -0.133 0.000 1.091 745 T CA 1.300 63.367 62.100 -0.056 0.000 1.128 745 T CB -0.160 68.660 68.868 -0.079 0.000 0.891 745 T HN 0.293 nan 8.240 nan 0.000 0.492 746 M N 2.136 121.666 119.600 -0.116 0.000 3.042 746 M HA 0.434 4.915 4.480 0.003 0.000 0.283 746 M C 1.306 177.489 176.300 -0.195 0.000 1.473 746 M CA 0.332 55.522 55.300 -0.183 0.000 1.583 746 M CB 0.007 32.611 32.600 0.006 0.000 1.221 746 M HN 0.596 nan 8.290 nan 0.000 0.518 747 G N 0.959 109.604 108.800 -0.259 0.000 4.003 747 G HA2 -0.144 3.818 3.960 0.003 0.000 0.204 747 G HA3 -0.144 3.818 3.960 0.003 0.000 0.204 747 G C -0.312 174.495 174.900 -0.156 0.000 1.077 747 G CA -0.604 44.401 45.100 -0.159 0.000 0.872 747 G HN 0.538 nan 8.290 nan 0.000 0.350 748 D N 0.781 121.146 120.400 -0.058 0.000 2.344 748 D HA 0.502 5.143 4.640 0.003 0.000 0.244 748 D C 1.342 177.611 176.300 -0.051 0.000 1.134 748 D CA 1.958 56.029 54.000 0.118 0.000 0.930 748 D CB 0.692 41.718 40.800 0.375 0.000 1.175 748 D HN 1.349 nan 8.370 nan 0.000 0.437 749 G N 2.124 110.921 108.800 -0.005 0.000 2.564 749 G HA2 -0.359 3.603 3.960 0.003 0.000 0.273 749 G HA3 -0.359 3.603 3.960 0.003 0.000 0.273 749 G C 0.036 174.827 174.900 -0.182 0.000 1.242 749 G CA 0.428 45.468 45.100 -0.100 0.000 0.951 749 G HN 0.932 nan 8.290 nan 0.000 0.564 750 K N -0.921 119.372 120.400 -0.178 0.000 3.048 750 K HA -0.346 3.976 4.320 0.003 0.000 0.274 750 K C 0.705 177.235 176.600 -0.115 0.000 1.098 750 K CA 1.322 57.501 56.287 -0.180 0.000 0.807 750 K CB -1.652 30.556 32.500 -0.487 0.000 1.217 750 K HN 1.948 nan 8.250 nan 0.000 0.477 751 N N -0.010 118.630 118.700 -0.100 0.000 2.708 751 N HA -0.208 4.533 4.740 0.003 0.000 0.249 751 N C -0.151 175.312 175.510 -0.078 0.000 1.097 751 N CA 1.122 54.127 53.050 -0.074 0.000 0.710 751 N CB -0.657 37.826 38.487 -0.007 0.000 1.032 751 N HN 0.650 nan 8.380 nan 0.000 0.551 752 S N -1.475 114.135 115.700 -0.150 0.000 2.624 752 S HA 0.269 4.741 4.470 0.003 0.000 0.263 752 S C 1.282 175.883 174.600 0.001 0.000 1.287 752 S CA -0.396 57.692 58.200 -0.187 0.000 0.990 752 S CB 0.484 63.532 63.200 -0.253 0.000 0.950 752 S HN 0.170 nan 8.310 nan 0.000 0.561 753 Y N 0.324 120.645 120.300 0.035 0.000 2.274 753 Y HA -0.020 4.532 4.550 0.003 0.000 0.290 753 Y C 2.358 178.299 175.900 0.068 0.000 1.145 753 Y CA 0.639 58.836 58.100 0.162 0.000 1.203 753 Y CB -1.307 37.209 38.460 0.093 0.000 0.984 753 Y HN 0.493 nan 8.280 nan 0.000 0.533 754 M N 0.157 119.806 119.600 0.082 0.000 2.267 754 M HA -0.199 4.282 4.480 0.003 0.000 0.263 754 M C 1.543 177.750 176.300 -0.155 0.000 1.063 754 M CA 1.145 56.388 55.300 -0.094 0.000 1.090 754 M CB -0.745 31.739 32.600 -0.193 0.000 1.392 754 M HN 0.169 nan 8.290 nan 0.000 0.422 755 N N -0.873 117.739 118.700 -0.147 0.000 2.443 755 N HA -0.135 4.607 4.740 0.003 0.000 0.184 755 N C 0.968 176.289 175.510 -0.316 0.000 1.037 755 N CA 1.151 54.093 53.050 -0.180 0.000 0.896 755 N CB -0.181 38.092 38.487 -0.356 0.000 0.959 755 N HN 0.525 nan 8.380 nan 0.000 0.442 756 Y N 0.612 120.900 120.300 -0.021 0.000 2.466 756 Y HA 0.276 4.828 4.550 0.003 0.000 0.272 756 Y C 0.860 176.692 175.900 -0.114 0.000 1.169 756 Y CA -0.374 57.694 58.100 -0.054 0.000 1.285 756 Y CB 0.166 38.593 38.460 -0.054 0.000 1.078 756 Y HN -0.110 nan 8.280 nan 0.000 0.523 757 I N 1.515 122.027 120.570 -0.095 0.000 2.505 757 I HA -0.078 4.094 4.170 0.003 0.000 0.287 757 I C 1.189 177.174 176.117 -0.219 0.000 1.104 757 I CA 0.191 61.318 61.300 -0.287 0.000 1.387 757 I CB 1.032 38.600 38.000 -0.720 0.000 1.404 757 I HN 0.238 nan 8.210 nan 0.000 0.528 758 K N 3.395 123.701 120.400 -0.157 0.000 2.077 758 K HA -0.258 4.063 4.320 0.003 0.000 0.213 758 K C 0.946 177.506 176.600 -0.065 0.000 1.051 758 K CA 1.899 58.136 56.287 -0.083 0.000 0.929 758 K CB -0.108 32.357 32.500 -0.058 0.000 0.715 758 K HN 0.583 nan 8.250 nan 0.000 0.451 759 D N -0.907 119.448 120.400 -0.075 0.000 2.460 759 D HA -0.010 4.631 4.640 0.003 0.000 0.229 759 D C 0.850 177.257 176.300 0.179 0.000 1.170 759 D CA 0.193 54.242 54.000 0.082 0.000 0.827 759 D CB 0.227 41.175 40.800 0.247 0.000 0.973 759 D HN 0.241 nan 8.370 nan 0.000 0.496 760 H N -0.658 118.340 119.070 -0.121 0.000 2.338 760 H HA 0.444 5.002 4.556 0.003 0.000 0.291 760 H C -0.057 175.138 175.328 -0.222 0.000 0.989 760 H CA 0.567 56.549 56.048 -0.110 0.000 1.281 760 H CB 0.627 30.293 29.762 -0.159 0.000 1.484 760 H HN -0.170 nan 8.280 nan 0.000 0.576 761 R N 0.079 120.470 120.500 -0.181 0.000 2.698 761 R HA 0.535 4.877 4.340 0.003 0.000 0.275 761 R C -1.687 174.585 176.300 -0.047 0.000 1.001 761 R CA -0.984 55.020 56.100 -0.160 0.000 0.896 761 R CB 3.219 33.440 30.300 -0.131 0.000 1.218 761 R HN -0.025 nan 8.270 nan 0.000 0.462 762 V N 1.782 121.711 119.914 0.025 0.000 2.448 762 V HA 0.235 4.356 4.120 0.003 0.000 0.295 762 V C -0.092 176.092 176.094 0.150 0.000 1.025 762 V CA -0.706 61.634 62.300 0.067 0.000 0.859 762 V CB 1.536 33.396 31.823 0.061 0.000 0.988 762 V HN 0.712 nan 8.190 nan 0.000 0.431 763 E N 3.862 124.133 120.200 0.118 0.000 2.289 763 E HA 0.508 4.860 4.350 0.003 0.000 0.278 763 E C -1.440 175.283 176.600 0.206 0.000 1.032 763 E CA -0.270 56.228 56.400 0.163 0.000 0.854 763 E CB 1.376 31.137 29.700 0.102 0.000 1.046 763 E HN 0.494 nan 8.360 nan 0.000 0.409 764 V N 5.215 125.324 119.914 0.326 0.000 2.532 764 V HA 0.134 4.256 4.120 0.003 0.000 0.294 764 V C -0.924 175.361 176.094 0.319 0.000 1.036 764 V CA -0.800 61.658 62.300 0.263 0.000 0.876 764 V CB 1.614 33.537 31.823 0.167 0.000 1.012 764 V HN 0.918 nan 8.190 nan 0.000 0.432 765 D N 4.060 124.584 120.400 0.206 0.000 2.746 765 D HA -0.170 4.472 4.640 0.003 0.000 0.236 765 D C 1.309 177.733 176.300 0.207 0.000 1.129 765 D CA 1.855 55.967 54.000 0.186 0.000 0.691 765 D CB -1.165 39.749 40.800 0.190 0.000 1.077 765 D HN 1.484 nan 8.370 nan 0.000 0.432 766 G N -0.832 108.077 108.800 0.181 0.000 2.234 766 G HA2 -0.377 3.585 3.960 0.003 0.000 0.260 766 G HA3 -0.377 3.585 3.960 0.003 0.000 0.260 766 G C 0.019 175.020 174.900 0.169 0.000 0.987 766 G CA 0.489 45.681 45.100 0.154 0.000 0.625 766 G HN 0.542 nan 8.290 nan 0.000 0.532 767 Y N 1.587 121.941 120.300 0.090 0.000 2.352 767 Y HA 0.611 5.163 4.550 0.003 0.000 0.339 767 Y C 0.293 176.160 175.900 -0.054 0.000 0.992 767 Y CA -0.971 57.095 58.100 -0.056 0.000 1.100 767 Y CB 1.156 39.488 38.460 -0.213 0.000 1.192 767 Y HN 0.041 nan 8.280 nan 0.000 0.458 768 K N 6.448 126.540 120.400 -0.514 0.000 2.263 768 K HA 0.206 4.528 4.320 0.003 0.000 0.282 768 K C -1.554 174.902 176.600 -0.240 0.000 1.089 768 K CA -0.294 55.842 56.287 -0.252 0.000 0.907 768 K CB 0.470 32.794 32.500 -0.292 0.000 1.148 768 K HN 0.507 nan 8.250 nan 0.000 0.470 769 Y N 1.373 121.726 120.300 0.090 0.000 2.301 769 Y HA 0.094 4.646 4.550 0.003 0.000 0.325 769 Y C 0.576 176.549 175.900 0.121 0.000 1.203 769 Y CA -0.714 57.495 58.100 0.181 0.000 1.255 769 Y CB 0.630 39.201 38.460 0.184 0.000 1.232 769 Y HN 0.543 nan 8.280 nan 0.000 0.501 770 W N 4.685 126.047 121.300 0.104 0.000 2.158 770 W HA 0.303 4.965 4.660 0.003 0.000 0.339 770 W C -0.988 175.550 176.519 0.032 0.000 1.294 770 W CA -0.502 56.839 57.345 -0.006 0.000 1.231 770 W CB 0.495 29.944 29.460 -0.018 0.000 1.143 770 W HN 0.427 nan 8.180 nan 0.000 0.571 771 I N 6.411 126.755 120.570 -0.377 0.000 2.428 771 I HA 0.283 4.455 4.170 0.003 0.000 0.296 771 I C 0.246 176.297 176.117 -0.109 0.000 0.985 771 I CA -0.665 60.512 61.300 -0.205 0.000 1.260 771 I CB 1.596 39.447 38.000 -0.248 0.000 1.389 771 I HN 0.265 nan 8.210 nan 0.000 0.484 772 M N 6.122 125.706 119.600 -0.026 0.000 2.204 772 M HA 0.467 4.949 4.480 0.003 0.000 0.293 772 M C -1.249 175.028 176.300 -0.038 0.000 0.994 772 M CA -0.495 54.800 55.300 -0.010 0.000 0.925 772 M CB 1.482 34.097 32.600 0.025 0.000 1.577 772 M HN 0.501 nan 8.290 nan 0.000 0.439 773 R N 3.090 123.552 120.500 -0.064 0.000 2.357 773 R HA 0.700 5.041 4.340 0.003 0.000 0.296 773 R C -1.222 175.052 176.300 -0.044 0.000 1.052 773 R CA -0.671 55.379 56.100 -0.084 0.000 0.988 773 R CB 1.511 31.693 30.300 -0.197 0.000 1.025 773 R HN 0.505 nan 8.270 nan 0.000 0.469 774 V N 2.769 122.668 119.914 -0.024 0.000 2.638 774 V HA 0.160 4.282 4.120 0.003 0.000 0.306 774 V C -0.180 175.918 176.094 0.008 0.000 1.052 774 V CA -1.154 61.144 62.300 -0.004 0.000 0.885 774 V CB 1.916 33.739 31.823 0.001 0.000 0.999 774 V HN 0.762 nan 8.190 nan 0.000 0.424 775 N N 2.444 121.156 118.700 0.021 0.000 2.483 775 N HA -0.028 4.714 4.740 0.003 0.000 0.264 775 N C 1.558 177.081 175.510 0.022 0.000 1.197 775 N CA 0.771 53.840 53.050 0.032 0.000 0.927 775 N CB 1.587 40.099 38.487 0.042 0.000 1.065 775 N HN 0.884 nan 8.380 nan 0.000 0.461 776 S N 4.721 120.434 115.700 0.022 0.000 2.389 776 S HA -0.234 4.237 4.470 0.003 0.000 0.231 776 S C 1.996 176.605 174.600 0.015 0.000 1.052 776 S CA 1.157 59.367 58.200 0.017 0.000 1.053 776 S CB -0.490 62.721 63.200 0.018 0.000 0.886 776 S HN 0.693 nan 8.310 nan 0.000 0.456 777 I N 2.371 122.951 120.570 0.016 0.000 2.226 777 I HA -0.164 4.008 4.170 0.003 0.000 0.245 777 I C 2.166 178.289 176.117 0.011 0.000 1.100 777 I CA 1.676 62.983 61.300 0.011 0.000 1.374 777 I CB -0.511 37.494 38.000 0.008 0.000 1.057 777 I HN 0.304 nan 8.210 nan 0.000 0.413 778 D N 1.100 121.507 120.400 0.012 0.000 2.183 778 D HA -0.079 4.563 4.640 0.003 0.000 0.203 778 D C 2.251 178.560 176.300 0.015 0.000 0.969 778 D CA 1.341 55.348 54.000 0.011 0.000 0.842 778 D CB -0.012 40.794 40.800 0.009 0.000 0.957 778 D HN 0.330 nan 8.370 nan 0.000 0.484 779 A N 1.462 124.292 122.820 0.015 0.000 1.873 779 A HA -0.188 4.133 4.320 0.003 0.000 0.215 779 A C 2.158 179.754 177.584 0.019 0.000 1.186 779 A CA 1.318 53.365 52.037 0.018 0.000 0.616 779 A CB -0.401 18.608 19.000 0.015 0.000 0.823 779 A HN 0.035 nan 8.150 nan 0.000 0.442 780 E N 0.520 120.730 120.200 0.016 0.000 2.085 780 E HA -0.167 4.184 4.350 0.003 0.000 0.194 780 E C 2.130 178.739 176.600 0.016 0.000 0.994 780 E CA 1.389 57.798 56.400 0.015 0.000 0.801 780 E CB -0.403 29.305 29.700 0.012 0.000 0.743 780 E HN 0.452 nan 8.360 nan 0.000 0.453 781 A N 0.804 123.634 122.820 0.016 0.000 2.125 781 A HA -0.116 4.206 4.320 0.003 0.000 0.219 781 A C 1.943 179.541 177.584 0.023 0.000 1.156 781 A CA 1.119 53.166 52.037 0.016 0.000 0.671 781 A CB -0.268 18.740 19.000 0.013 0.000 0.794 781 A HN 0.162 nan 8.150 nan 0.000 0.459 782 R N -1.781 118.736 120.500 0.028 0.000 2.509 782 R HA 0.277 4.619 4.340 0.003 0.000 0.300 782 R C 1.019 177.342 176.300 0.038 0.000 0.985 782 R CA 0.383 56.506 56.100 0.038 0.000 1.092 782 R CB 0.225 30.552 30.300 0.046 0.000 1.237 782 R HN 0.537 nan 8.270 nan 0.000 0.546 783 G N 1.965 110.782 108.800 0.029 0.000 2.225 783 G HA2 -0.290 3.672 3.960 0.003 0.000 0.267 783 G HA3 -0.290 3.672 3.960 0.003 0.000 0.267 783 G C 0.140 175.057 174.900 0.029 0.000 1.024 783 G CA 0.167 45.283 45.100 0.026 0.000 0.784 783 G HN 0.294 nan 8.290 nan 0.000 0.507 784 I N 0.367 120.955 120.570 0.030 0.000 2.342 784 I HA 0.318 4.490 4.170 0.003 0.000 0.291 784 I C 0.659 176.789 176.117 0.022 0.000 1.010 784 I CA -0.224 61.094 61.300 0.030 0.000 1.308 784 I CB 1.033 39.054 38.000 0.034 0.000 1.400 784 I HN -0.011 nan 8.210 nan 0.000 0.488 785 K N 4.753 125.165 120.400 0.020 0.000 2.221 785 K HA 0.286 4.608 4.320 0.003 0.000 0.243 785 K C -0.165 176.443 176.600 0.012 0.000 0.968 785 K CA -1.022 55.274 56.287 0.014 0.000 0.846 785 K CB 1.387 33.895 32.500 0.013 0.000 1.141 785 K HN 0.492 nan 8.250 nan 0.000 0.434 786 N N 0.915 119.620 118.700 0.009 0.000 2.411 786 N HA -0.100 4.642 4.740 0.003 0.000 0.261 786 N C 0.604 176.118 175.510 0.007 0.000 1.248 786 N CA 1.774 54.827 53.050 0.006 0.000 0.885 786 N CB 0.473 38.962 38.487 0.004 0.000 1.062 786 N HN 0.865 nan 8.380 nan 0.000 0.471 787 G N 3.015 111.819 108.800 0.006 0.000 2.254 787 G HA2 -0.218 3.743 3.960 0.003 0.000 0.225 787 G HA3 -0.218 3.743 3.960 0.003 0.000 0.225 787 G C -0.223 174.677 174.900 0.001 0.000 1.003 787 G CA -0.069 45.036 45.100 0.008 0.000 0.622 787 G HN 0.632 nan 8.290 nan 0.000 0.507 788 D N 0.947 121.350 120.400 0.005 0.000 2.382 788 D HA 0.428 5.070 4.640 0.003 0.000 0.240 788 D C 1.070 177.367 176.300 -0.005 0.000 1.146 788 D CA 0.056 54.061 54.000 0.008 0.000 0.897 788 D CB 0.735 41.550 40.800 0.025 0.000 1.197 788 D HN 0.338 nan 8.370 nan 0.000 0.432 789 L N 2.117 123.338 121.223 -0.003 0.000 2.305 789 L HA 0.386 4.728 4.340 0.003 0.000 0.281 789 L C 0.555 177.484 176.870 0.098 0.000 1.085 789 L CA -0.500 54.326 54.840 -0.024 0.000 0.813 789 L CB 0.253 42.303 42.059 -0.015 0.000 1.157 789 L HN 0.264 nan 8.230 nan 0.000 0.436 790 I N 0.652 121.253 120.570 0.052 0.000 3.067 790 I HA 0.622 4.794 4.170 0.003 0.000 0.312 790 I C -0.531 175.611 176.117 0.041 0.000 1.073 790 I CA -1.062 60.295 61.300 0.094 0.000 1.016 790 I CB 2.182 40.220 38.000 0.063 0.000 1.227 790 I HN 0.581 nan 8.210 nan 0.000 0.456 791 R N 2.959 123.511 120.500 0.088 0.000 2.320 791 R HA 0.714 5.056 4.340 0.003 0.000 0.319 791 R C -1.198 175.178 176.300 0.126 0.000 0.969 791 R CA -0.464 55.650 56.100 0.023 0.000 0.857 791 R CB 1.476 31.789 30.300 0.021 0.000 1.160 791 R HN 0.953 nan 8.270 nan 0.000 0.491 792 A N 4.594 127.437 122.820 0.038 0.000 2.301 792 A HA 0.521 4.842 4.320 0.003 0.000 0.298 792 A C -1.224 176.377 177.584 0.028 0.000 1.185 792 A CA -0.402 51.632 52.037 -0.004 0.000 0.830 792 A CB 0.268 19.237 19.000 -0.052 0.000 1.112 792 A HN 0.804 nan 8.150 nan 0.000 0.508 793 Y N 0.564 120.772 120.300 -0.154 0.000 2.689 793 Y HA 0.730 5.281 4.550 0.003 0.000 0.333 793 Y C -0.693 174.984 175.900 -0.370 0.000 1.208 793 Y CA -1.048 56.926 58.100 -0.210 0.000 1.055 793 Y CB 1.040 39.414 38.460 -0.143 0.000 1.304 793 Y HN 0.828 nan 8.280 nan 0.000 0.455 794 N N -1.805 116.718 118.700 -0.295 0.000 3.517 794 N HA 0.212 4.954 4.740 0.003 0.000 0.329 794 N C -0.720 174.707 175.510 -0.138 0.000 1.569 794 N CA -0.330 52.194 53.050 -0.876 0.000 0.852 794 N CB 0.081 37.940 38.487 -1.046 0.000 1.955 794 N HN 0.511 nan 8.380 nan 0.000 0.555 795 D N -0.395 119.988 120.400 -0.028 0.000 2.263 795 D HA -0.051 4.591 4.640 0.003 0.000 0.208 795 D C 1.191 177.598 176.300 0.179 0.000 0.971 795 D CA 1.038 55.163 54.000 0.208 0.000 0.867 795 D CB -0.073 40.854 40.800 0.212 0.000 0.929 795 D HN 0.439 nan 8.370 nan 0.000 0.492 796 R N -0.083 120.420 120.500 0.004 0.000 2.193 796 R HA 0.282 4.623 4.340 0.003 0.000 0.213 796 R C 1.316 177.424 176.300 -0.321 0.000 1.055 796 R CA 0.743 56.799 56.100 -0.073 0.000 0.995 796 R CB 0.386 30.630 30.300 -0.095 0.000 0.893 796 R HN 0.137 nan 8.270 nan 0.000 0.459 797 G N -1.411 107.031 108.800 -0.597 0.000 2.333 797 G HA2 0.201 4.163 3.960 0.003 0.000 0.288 797 G HA3 0.201 4.163 3.960 0.003 0.000 0.288 797 G C -1.435 173.014 174.900 -0.751 0.000 1.286 797 G CA -0.771 43.490 45.100 -1.398 0.000 0.865 797 G HN -0.021 nan 8.290 nan 0.000 0.506 798 S N -1.343 114.034 115.700 -0.538 0.000 2.547 798 S HA 0.752 5.224 4.470 0.003 0.000 0.281 798 S C -0.819 173.684 174.600 -0.161 0.000 1.118 798 S CA -0.510 57.578 58.200 -0.186 0.000 0.947 798 S CB 1.961 65.101 63.200 -0.099 0.000 1.053 798 S HN 1.093 nan 8.310 nan 0.000 0.482 799 V N 3.938 123.770 119.914 -0.137 0.000 2.638 799 V HA 0.503 4.624 4.120 0.003 0.000 0.306 799 V C -0.853 175.145 176.094 -0.161 0.000 1.052 799 V CA -0.838 61.382 62.300 -0.133 0.000 0.885 799 V CB 1.732 33.494 31.823 -0.101 0.000 0.999 799 V HN 0.729 nan 8.190 nan 0.000 0.424 800 I N 5.797 126.232 120.570 -0.225 0.000 2.395 800 I HA 0.550 4.722 4.170 0.003 0.000 0.289 800 I C -0.120 175.976 176.117 -0.036 0.000 1.023 800 I CA -0.116 60.997 61.300 -0.312 0.000 1.350 800 I CB 0.830 38.449 38.000 -0.635 0.000 1.409 800 I HN 0.449 nan 8.210 nan 0.000 0.507 801 L N 4.292 125.502 121.223 -0.022 0.000 2.415 801 L HA 0.743 5.084 4.340 0.003 0.000 0.256 801 L C -0.145 176.738 176.870 0.021 0.000 1.010 801 L CA -0.969 53.931 54.840 0.101 0.000 0.826 801 L CB 1.987 44.115 42.059 0.115 0.000 1.405 801 L HN 0.604 nan 8.230 nan 0.000 0.410 802 A N 1.114 123.975 122.820 0.069 0.000 2.276 802 A HA 0.792 5.114 4.320 0.003 0.000 0.300 802 A C 0.050 177.640 177.584 0.010 0.000 1.235 802 A CA -0.277 51.766 52.037 0.010 0.000 0.867 802 A CB 0.744 19.779 19.000 0.058 0.000 1.137 802 A HN 0.731 nan 8.150 nan 0.000 0.527 803 A N 2.347 125.167 122.820 0.001 0.000 2.388 803 A HA 0.535 4.857 4.320 0.003 0.000 0.257 803 A C 0.199 177.779 177.584 -0.006 0.000 1.095 803 A CA -0.210 51.827 52.037 0.001 0.000 0.791 803 A CB 0.267 19.272 19.000 0.009 0.000 1.029 803 A HN 0.861 nan 8.150 nan 0.000 0.489 804 Q N 2.687 122.477 119.800 -0.017 0.000 2.464 804 Q HA 0.459 4.800 4.340 0.003 0.000 0.256 804 Q C -1.460 174.529 176.000 -0.019 0.000 1.020 804 Q CA -0.477 55.313 55.803 -0.021 0.000 0.716 804 Q CB 1.141 29.857 28.738 -0.037 0.000 1.230 804 Q HN 0.573 nan 8.270 nan 0.000 0.494 805 V N 3.309 123.218 119.914 -0.008 0.000 2.529 805 V HA 0.221 4.343 4.120 0.003 0.000 0.292 805 V C 0.448 176.539 176.094 -0.006 0.000 1.028 805 V CA 0.528 62.827 62.300 -0.003 0.000 1.074 805 V CB 1.004 32.829 31.823 0.003 0.000 0.958 805 V HN 0.787 nan 8.190 nan 0.000 0.481 806 T N 2.928 117.480 114.554 -0.002 0.000 2.812 806 T HA 0.413 4.765 4.350 0.003 0.000 0.294 806 T C 0.099 174.811 174.700 0.021 0.000 1.159 806 T CA -0.524 61.574 62.100 -0.002 0.000 1.008 806 T CB 2.083 70.939 68.868 -0.020 0.000 1.289 806 T HN 0.641 nan 8.240 nan 0.000 0.514 807 E N 0.528 120.742 120.200 0.023 0.000 2.526 807 E HA 0.201 4.553 4.350 0.003 0.000 0.208 807 E C 0.853 177.525 176.600 0.119 0.000 0.997 807 E CA 0.132 56.573 56.400 0.068 0.000 0.961 807 E CB 0.052 29.786 29.700 0.056 0.000 1.030 807 E HN 0.570 nan 8.360 nan 0.000 0.483 808 C N 1.508 120.826 119.300 0.030 0.000 2.379 808 C HA 0.349 4.811 4.460 0.003 0.000 0.346 808 C C 0.652 175.776 174.990 0.222 0.000 1.305 808 C CA -0.081 58.888 59.018 -0.082 0.000 1.657 808 C CB -1.752 25.845 27.740 -0.237 0.000 1.739 808 C HN 0.137 nan 8.230 nan 0.000 0.594 809 L N 0.090 121.541 121.223 0.379 0.000 2.505 809 L HA 0.321 4.662 4.340 0.003 0.000 0.259 809 L C -0.330 176.687 176.870 0.245 0.000 0.952 809 L CA -0.368 54.684 54.840 0.353 0.000 0.840 809 L CB 1.530 43.693 42.059 0.174 0.000 1.358 809 L HN 0.121 nan 8.230 nan 0.000 0.409 810 Q N 3.154 123.041 119.800 0.144 0.000 2.364 810 Q HA 0.256 4.597 4.340 0.003 0.000 0.267 810 Q C -2.293 173.722 176.000 0.026 0.000 0.999 810 Q CA -1.355 54.460 55.803 0.020 0.000 0.886 810 Q CB 1.140 29.839 28.738 -0.065 0.000 1.243 810 Q HN 0.222 nan 8.270 nan 0.000 0.415 811 P HA -0.048 nan 4.420 nan 0.000 0.261 811 P C 0.023 177.319 177.300 -0.006 0.000 1.173 811 P CA 1.591 64.693 63.100 0.004 0.000 0.760 811 P CB 0.389 32.085 31.700 -0.007 0.000 0.783 812 G N 1.492 110.292 108.800 -0.001 0.000 2.195 812 G HA2 -0.171 3.791 3.960 0.003 0.000 0.224 812 G HA3 -0.171 3.791 3.960 0.003 0.000 0.224 812 G C 0.145 175.043 174.900 -0.005 0.000 0.990 812 G CA -0.099 44.996 45.100 -0.009 0.000 0.639 812 G HN 0.599 nan 8.290 nan 0.000 0.514 813 T N 0.941 115.501 114.554 0.011 0.000 2.807 813 T HA 0.662 5.014 4.350 0.003 0.000 0.279 813 T C 0.138 174.854 174.700 0.027 0.000 0.993 813 T CA 0.134 62.246 62.100 0.020 0.000 0.970 813 T CB 2.453 71.348 68.868 0.045 0.000 0.950 813 T HN 1.318 nan 8.240 nan 0.000 0.441 814 V N 0.751 120.672 119.914 0.011 0.000 2.815 814 V HA 0.724 4.846 4.120 0.003 0.000 0.314 814 V C -0.724 175.378 176.094 0.013 0.000 1.064 814 V CA -0.863 61.440 62.300 0.004 0.000 0.952 814 V CB 2.008 33.820 31.823 -0.019 0.000 1.020 814 V HN 0.948 nan 8.190 nan 0.000 0.439 815 H N 1.910 120.889 119.070 -0.152 0.000 2.679 815 H HA 0.746 5.304 4.556 0.003 0.000 0.360 815 H C -1.493 173.681 175.328 -0.256 0.000 1.105 815 H CA -0.016 55.885 56.048 -0.244 0.000 1.196 815 H CB 2.177 31.662 29.762 -0.463 0.000 1.636 815 H HN 0.966 nan 8.280 nan 0.000 0.531 816 S N 5.233 120.630 115.700 -0.505 0.000 2.616 816 S HA 0.263 4.735 4.470 0.003 0.000 0.276 816 S C -1.339 173.180 174.600 -0.134 0.000 1.159 816 S CA -0.538 57.548 58.200 -0.190 0.000 1.000 816 S CB 0.099 63.335 63.200 0.059 0.000 1.117 816 S HN 0.541 nan 8.310 nan 0.000 0.464 817 Y N 2.764 123.131 120.300 0.111 0.000 2.652 817 Y HA 0.117 4.669 4.550 0.003 0.000 0.344 817 Y C 1.369 177.528 175.900 0.432 0.000 1.254 817 Y CA 0.339 58.591 58.100 0.254 0.000 1.480 817 Y CB 0.537 39.194 38.460 0.328 0.000 1.345 817 Y HN 0.801 nan 8.280 nan 0.000 0.617 818 E N -1.177 119.273 120.200 0.417 0.000 2.803 818 E HA 0.488 4.840 4.350 0.003 0.000 0.250 818 E C -0.053 176.609 176.600 0.104 0.000 1.102 818 E CA -0.299 56.190 56.400 0.148 0.000 1.017 818 E CB 0.738 30.482 29.700 0.073 0.000 1.346 818 E HN 0.476 nan 8.360 nan 0.000 0.532 819 S N -2.367 113.305 115.700 -0.046 0.000 3.361 819 S HA -0.246 4.225 4.470 0.003 0.000 0.288 819 S C 0.310 174.807 174.600 -0.172 0.000 1.269 819 S CA 0.542 58.716 58.200 -0.044 0.000 0.976 819 S CB -2.680 60.586 63.200 0.111 0.000 1.162 819 S HN 0.815 nan 8.310 nan 0.000 0.643 820 C N 2.174 121.177 119.300 -0.495 0.000 2.538 820 C HA 0.437 4.899 4.460 0.003 0.000 0.408 820 C C 1.863 176.660 174.990 -0.322 0.000 1.421 820 C CA 0.472 59.050 59.018 -0.734 0.000 1.642 820 C CB -0.271 26.805 27.740 -1.105 0.000 2.553 820 C HN 0.793 nan 8.230 nan 0.000 0.604 821 A N 4.714 127.418 122.820 -0.194 0.000 2.195 821 A HA 0.312 4.634 4.320 0.003 0.000 0.210 821 A C 0.617 178.132 177.584 -0.114 0.000 1.165 821 A CA 0.405 52.359 52.037 -0.138 0.000 0.806 821 A CB -0.032 18.889 19.000 -0.133 0.000 0.847 821 A HN 0.828 nan 8.150 nan 0.000 0.482 822 V N 0.627 120.474 119.914 -0.110 0.000 2.350 822 V HA 0.243 4.365 4.120 0.003 0.000 0.276 822 V C -0.776 175.316 176.094 -0.004 0.000 1.028 822 V CA -0.483 61.782 62.300 -0.059 0.000 0.860 822 V CB 0.575 32.369 31.823 -0.048 0.000 0.990 822 V HN 0.384 nan 8.190 nan 0.000 0.453 823 Y N 4.321 124.555 120.300 -0.110 0.000 2.417 823 Y HA 0.581 5.132 4.550 0.003 0.000 0.336 823 Y C -0.313 175.551 175.900 -0.060 0.000 0.961 823 Y CA -1.397 56.654 58.100 -0.082 0.000 1.215 823 Y CB 1.196 39.628 38.460 -0.046 0.000 1.120 823 Y HN 0.682 nan 8.280 nan 0.000 0.499 824 D N 8.933 129.070 120.400 -0.438 0.000 2.412 824 D HA 0.342 4.984 4.640 0.003 0.000 0.276 824 D C -3.070 172.966 176.300 -0.440 0.000 1.196 824 D CA -2.335 51.439 54.000 -0.377 0.000 0.905 824 D CB 1.241 41.964 40.800 -0.129 0.000 1.081 824 D HN 0.236 nan 8.370 nan 0.000 0.502 825 P HA 0.115 nan 4.420 nan 0.000 0.268 825 P C 1.035 178.237 177.300 -0.163 0.000 1.204 825 P CA -0.181 62.704 63.100 -0.358 0.000 0.768 825 P CB 0.986 32.493 31.700 -0.320 0.000 0.842 826 L N 1.137 122.319 121.223 -0.068 0.000 2.418 826 L HA 0.157 4.499 4.340 0.003 0.000 0.218 826 L C 1.466 178.355 176.870 0.032 0.000 1.125 826 L CA 0.872 55.712 54.840 0.001 0.000 0.835 826 L CB -0.446 41.663 42.059 0.084 0.000 0.953 826 L HN 0.547 nan 8.230 nan 0.000 0.454 827 G N -1.186 107.637 108.800 0.038 0.000 3.214 827 G HA2 0.249 4.211 3.960 0.003 0.000 0.188 827 G HA3 0.249 4.211 3.960 0.003 0.000 0.188 827 G C -0.716 174.217 174.900 0.054 0.000 1.126 827 G CA -0.220 44.912 45.100 0.053 0.000 0.796 827 G HN -0.140 nan 8.290 nan 0.000 0.631 828 T N 1.631 116.234 114.554 0.081 0.000 2.928 828 T HA 0.456 4.807 4.350 0.003 0.000 0.305 828 T C 0.779 175.571 174.700 0.153 0.000 1.035 828 T CA 0.478 62.640 62.100 0.102 0.000 1.145 828 T CB 0.878 69.810 68.868 0.108 0.000 0.963 828 T HN 0.881 nan 8.240 nan 0.000 0.545 829 A N 2.480 125.414 122.820 0.190 0.000 2.540 829 A HA 0.480 4.801 4.320 0.003 0.000 0.239 829 A C 1.692 179.492 177.584 0.361 0.000 1.061 829 A CA 0.163 52.410 52.037 0.350 0.000 0.758 829 A CB -0.858 18.425 19.000 0.471 0.000 0.991 829 A HN 1.668 nan 8.150 nan 0.000 0.502 830 G N 1.679 110.730 108.800 0.418 0.000 2.196 830 G HA2 -0.300 3.662 3.960 0.003 0.000 0.268 830 G HA3 -0.300 3.662 3.960 0.003 0.000 0.268 830 G C 0.626 175.662 174.900 0.228 0.000 0.975 830 G CA 1.097 46.354 45.100 0.262 0.000 0.648 830 G HN 0.863 nan 8.290 nan 0.000 0.538 831 K N -0.446 120.104 120.400 0.250 0.000 2.517 831 K HA 0.310 4.632 4.320 0.003 0.000 0.210 831 K C 0.681 177.477 176.600 0.326 0.000 1.166 831 K CA 0.656 57.100 56.287 0.261 0.000 1.030 831 K CB 1.043 33.650 32.500 0.178 0.000 0.974 831 K HN 0.553 nan 8.250 nan 0.000 0.585 832 S N -0.404 115.483 115.700 0.311 0.000 2.732 832 S HA 0.728 5.200 4.470 0.003 0.000 0.293 832 S C -0.442 174.317 174.600 0.265 0.000 1.159 832 S CA -1.057 57.333 58.200 0.317 0.000 0.847 832 S CB 1.614 64.928 63.200 0.189 0.000 1.169 832 S HN 0.080 nan 8.310 nan 0.000 0.501 833 A N 0.464 123.439 122.820 0.258 0.000 2.462 833 A HA 0.496 4.818 4.320 0.003 0.000 0.243 833 A C -0.133 177.451 177.584 0.000 0.000 1.076 833 A CA 0.048 52.154 52.037 0.115 0.000 0.773 833 A CB -0.527 18.558 19.000 0.142 0.000 1.010 833 A HN 0.867 nan 8.150 nan 0.000 0.493 834 D N -0.216 120.148 120.400 -0.060 0.000 2.185 834 D HA 0.455 5.096 4.640 0.003 0.000 0.247 834 D C 0.864 177.075 176.300 -0.149 0.000 1.027 834 D CA -0.629 53.304 54.000 -0.111 0.000 0.861 834 D CB 0.975 41.766 40.800 -0.015 0.000 1.202 834 D HN 0.509 nan 8.370 nan 0.000 0.453 835 R N 2.012 122.405 120.500 -0.179 0.000 2.437 835 R HA 0.313 4.655 4.340 0.003 0.000 0.257 835 R C 1.393 177.670 176.300 -0.039 0.000 0.927 835 R CA -0.148 55.857 56.100 -0.158 0.000 1.078 835 R CB 0.273 30.386 30.300 -0.311 0.000 1.161 835 R HN 0.395 nan 8.270 nan 0.000 0.529 836 G N 1.013 109.785 108.800 -0.047 0.000 2.408 836 G HA2 0.085 4.047 3.960 0.003 0.000 0.217 836 G HA3 0.085 4.047 3.960 0.003 0.000 0.217 836 G C 1.088 175.969 174.900 -0.031 0.000 1.150 836 G CA 0.837 45.941 45.100 0.006 0.000 0.776 836 G HN 0.603 nan 8.290 nan 0.000 0.542 837 G N -2.286 106.446 108.800 -0.113 0.000 2.155 837 G HA2 -0.187 3.775 3.960 0.003 0.000 0.130 837 G HA3 -0.187 3.775 3.960 0.003 0.000 0.130 837 G C 0.183 174.726 174.900 -0.595 0.000 1.027 837 G CA -0.153 44.777 45.100 -0.284 0.000 0.705 837 G HN 0.528 nan 8.290 nan 0.000 0.496 838 C N 2.466 121.567 119.300 -0.333 0.000 2.612 838 C HA 0.244 4.706 4.460 0.003 0.000 0.403 838 C C 2.230 177.076 174.990 -0.241 0.000 1.056 838 C CA -0.461 58.376 59.018 -0.302 0.000 1.256 838 C CB -1.753 25.909 27.740 -0.130 0.000 1.741 838 C HN 0.442 nan 8.230 nan 0.000 0.542 839 I N 2.671 123.073 120.570 -0.280 0.000 2.567 839 I HA -0.116 4.056 4.170 0.003 0.000 0.257 839 I C 2.038 178.074 176.117 -0.136 0.000 1.184 839 I CA 1.350 62.555 61.300 -0.159 0.000 1.451 839 I CB -0.628 37.321 38.000 -0.086 0.000 1.089 839 I HN 0.615 nan 8.210 nan 0.000 0.441 840 N N 0.821 119.431 118.700 -0.151 0.000 2.609 840 N HA -0.040 4.702 4.740 0.003 0.000 0.190 840 N C 1.720 177.156 175.510 -0.124 0.000 1.157 840 N CA 0.478 53.451 53.050 -0.129 0.000 0.918 840 N CB 0.016 38.414 38.487 -0.148 0.000 0.978 840 N HN 0.424 nan 8.380 nan 0.000 0.448 841 I N -0.004 120.486 120.570 -0.133 0.000 2.617 841 I HA -0.137 4.035 4.170 0.003 0.000 0.256 841 I C 1.553 177.586 176.117 -0.140 0.000 1.167 841 I CA 0.694 61.915 61.300 -0.132 0.000 1.469 841 I CB 0.193 38.110 38.000 -0.138 0.000 1.098 841 I HN 0.078 nan 8.210 nan 0.000 0.436 842 L N -0.263 120.879 121.223 -0.136 0.000 2.477 842 L HA 0.068 4.409 4.340 0.003 0.000 0.220 842 L C 1.186 177.996 176.870 -0.099 0.000 1.106 842 L CA 0.002 54.758 54.840 -0.140 0.000 0.851 842 L CB -0.755 41.213 42.059 -0.152 0.000 0.994 842 L HN 0.249 nan 8.230 nan 0.000 0.462 843 T N -0.972 113.538 114.554 -0.074 0.000 2.918 843 T HA 0.207 4.558 4.350 0.003 0.000 0.302 843 T C -2.381 172.321 174.700 0.004 0.000 1.045 843 T CA -1.617 60.461 62.100 -0.036 0.000 1.114 843 T CB 0.603 69.450 68.868 -0.034 0.000 0.965 843 T HN -0.084 nan 8.240 nan 0.000 0.540 844 P HA 0.177 nan 4.420 nan 0.000 0.271 844 P C -0.115 177.262 177.300 0.128 0.000 1.220 844 P CA -0.200 62.992 63.100 0.154 0.000 0.768 844 P CB 0.717 32.641 31.700 0.372 0.000 0.848 845 D N 2.388 122.815 120.400 0.045 0.000 2.349 845 D HA -0.012 4.629 4.640 0.003 0.000 0.214 845 D C 0.773 177.016 176.300 -0.094 0.000 1.063 845 D CA -0.030 53.953 54.000 -0.029 0.000 0.847 845 D CB -0.197 40.550 40.800 -0.088 0.000 0.933 845 D HN 0.320 nan 8.370 nan 0.000 0.513 846 R N 0.520 120.987 120.500 -0.054 0.000 2.537 846 R HA 0.063 4.404 4.340 0.003 0.000 0.280 846 R C -0.414 175.890 176.300 0.007 0.000 1.058 846 R CA -0.399 55.573 56.100 -0.212 0.000 1.057 846 R CB 0.215 30.166 30.300 -0.581 0.000 0.973 846 R HN 0.024 nan 8.270 nan 0.000 0.438 847 Y N 3.557 123.814 120.300 -0.071 0.000 2.550 847 Y HA -0.122 4.430 4.550 0.003 0.000 0.343 847 Y C 1.970 177.944 175.900 0.124 0.000 1.245 847 Y CA -0.520 57.573 58.100 -0.012 0.000 1.462 847 Y CB 0.573 38.980 38.460 -0.089 0.000 1.340 847 Y HN 0.587 nan 8.280 nan 0.000 0.604 848 I N 0.784 121.552 120.570 0.331 0.000 2.194 848 I HA -0.294 3.878 4.170 0.003 0.000 0.246 848 I C 1.086 177.455 176.117 0.421 0.000 1.093 848 I CA 1.712 63.248 61.300 0.394 0.000 1.355 848 I CB -0.370 37.722 38.000 0.153 0.000 1.046 848 I HN 0.575 nan 8.210 nan 0.000 0.413 849 S N -1.362 114.436 115.700 0.163 0.000 2.776 849 S HA 0.266 4.738 4.470 0.003 0.000 0.292 849 S C 0.510 175.104 174.600 -0.012 0.000 1.187 849 S CA -0.840 57.436 58.200 0.127 0.000 0.834 849 S CB 1.874 65.192 63.200 0.195 0.000 1.199 849 S HN 0.050 nan 8.310 nan 0.000 0.514 850 K N -0.674 119.692 120.400 -0.058 0.000 2.097 850 K HA -0.050 4.272 4.320 0.003 0.000 0.206 850 K C 0.781 177.125 176.600 -0.427 0.000 1.049 850 K CA 1.767 57.882 56.287 -0.287 0.000 0.933 850 K CB -0.303 31.936 32.500 -0.436 0.000 0.717 850 K HN 0.699 nan 8.250 nan 0.000 0.442 851 Y N -1.140 119.216 120.300 0.094 0.000 2.430 851 Y HA 0.369 4.921 4.550 0.003 0.000 0.254 851 Y C 0.364 176.161 175.900 -0.172 0.000 1.088 851 Y CA -0.288 57.853 58.100 0.069 0.000 1.267 851 Y CB 0.605 39.240 38.460 0.291 0.000 1.204 851 Y HN -0.041 nan 8.280 nan 0.000 0.515 852 A N 0.118 122.851 122.820 -0.144 0.000 2.805 852 A HA 0.259 4.580 4.320 0.003 0.000 0.301 852 A C 0.040 176.848 177.584 -1.292 0.000 1.557 852 A CA -0.301 51.368 52.037 -0.614 0.000 1.254 852 A CB -1.273 17.629 19.000 -0.164 0.000 1.114 852 A HN 0.495 nan 8.150 nan 0.000 0.553 853 C N 3.102 121.203 119.300 -1.998 0.000 3.506 853 C HA 0.436 4.898 4.460 0.003 0.000 0.578 853 C C 1.464 175.770 174.990 -1.140 0.000 1.153 853 C CA -0.087 57.770 59.018 -1.934 0.000 1.248 853 C CB -2.013 24.891 27.740 -1.393 0.000 1.532 853 C HN 0.859 nan 8.230 nan 0.000 0.646 854 G N 0.776 109.102 108.800 -0.790 0.000 2.644 854 G HA2 0.682 4.644 3.960 0.003 0.000 0.307 854 G HA3 0.682 4.644 3.960 0.003 0.000 0.307 854 G C -0.426 174.572 174.900 0.165 0.000 1.250 854 G CA -0.833 44.239 45.100 -0.047 0.000 0.996 854 G HN 0.518 nan 8.290 nan 0.000 0.489 855 M N 0.283 120.007 119.600 0.207 0.000 2.185 855 M HA 0.652 5.134 4.480 0.003 0.000 0.357 855 M C 0.168 176.557 176.300 0.150 0.000 1.260 855 M CA -0.529 54.877 55.300 0.177 0.000 1.124 855 M CB 1.845 34.516 32.600 0.119 0.000 1.600 855 M HN 0.408 nan 8.290 nan 0.000 0.467 856 A N 3.224 126.137 122.820 0.155 0.000 2.827 856 A HA 0.270 4.591 4.320 0.003 0.000 0.300 856 A C 0.549 178.133 177.584 0.000 0.000 1.237 856 A CA -0.649 51.426 52.037 0.064 0.000 0.964 856 A CB -0.801 18.225 19.000 0.043 0.000 1.143 856 A HN 1.019 nan 8.150 nan 0.000 0.554 857 N N 1.579 120.297 118.700 0.029 0.000 2.037 857 N HA -0.202 4.540 4.740 0.003 0.000 0.196 857 N C 0.999 176.497 175.510 -0.020 0.000 1.034 857 N CA 1.839 54.893 53.050 0.006 0.000 0.861 857 N CB -0.296 38.199 38.487 0.012 0.000 1.039 857 N HN 0.477 nan 8.380 nan 0.000 0.427 858 N N 0.097 118.789 118.700 -0.012 0.000 2.666 858 N HA -0.053 4.689 4.740 0.003 0.000 0.194 858 N C -0.350 175.138 175.510 -0.037 0.000 1.220 858 N CA 0.735 53.775 53.050 -0.017 0.000 0.928 858 N CB -0.367 38.121 38.487 0.002 0.000 0.997 858 N HN 0.427 nan 8.380 nan 0.000 0.447 859 T N -1.931 112.576 114.554 -0.079 0.000 2.991 859 T HA 0.730 5.082 4.350 0.003 0.000 0.347 859 T C -0.502 174.134 174.700 -0.108 0.000 1.122 859 T CA -0.943 61.083 62.100 -0.123 0.000 1.062 859 T CB 1.453 70.188 68.868 -0.222 0.000 1.043 859 T HN 0.084 nan 8.240 nan 0.000 0.491 860 A N 4.193 126.972 122.820 -0.069 0.000 2.381 860 A HA 0.751 5.073 4.320 0.003 0.000 0.299 860 A C -0.528 177.029 177.584 -0.045 0.000 1.049 860 A CA -0.909 51.099 52.037 -0.049 0.000 0.715 860 A CB 1.131 20.096 19.000 -0.058 0.000 1.222 860 A HN 0.865 nan 8.150 nan 0.000 0.428 861 L N 3.160 124.374 121.223 -0.016 0.000 2.292 861 L HA 0.672 5.013 4.340 0.003 0.000 0.284 861 L C 0.097 176.923 176.870 -0.074 0.000 1.065 861 L CA -0.560 54.286 54.840 0.011 0.000 0.806 861 L CB 1.264 43.390 42.059 0.112 0.000 1.175 861 L HN 0.701 nan 8.230 nan 0.000 0.431 862 V N 0.155 120.017 119.914 -0.086 0.000 3.202 862 V HA 0.771 4.893 4.120 0.003 0.000 0.306 862 V C -1.299 174.699 176.094 -0.161 0.000 1.283 862 V CA -0.738 61.412 62.300 -0.250 0.000 1.065 862 V CB 2.283 33.955 31.823 -0.252 0.000 1.079 862 V HN 0.687 nan 8.190 nan 0.000 0.448 863 E N 0.644 120.616 120.200 -0.381 0.000 2.343 863 E HA 0.814 5.166 4.350 0.003 0.000 0.270 863 E C -1.074 175.279 176.600 -0.411 0.000 0.895 863 E CA -0.467 55.735 56.400 -0.330 0.000 0.767 863 E CB 1.961 31.465 29.700 -0.326 0.000 1.248 863 E HN 1.142 nan 8.360 nan 0.000 0.440 864 I N -0.625 119.872 120.570 -0.122 0.000 2.969 864 I HA 0.799 4.971 4.170 0.003 0.000 0.307 864 I C -1.037 175.156 176.117 0.126 0.000 1.149 864 I CA -0.857 60.455 61.300 0.020 0.000 1.008 864 I CB 2.324 40.328 38.000 0.007 0.000 1.232 864 I HN 0.674 nan 8.210 nan 0.000 0.435 865 E N 2.303 122.609 120.200 0.177 0.000 2.437 865 E HA 0.419 4.771 4.350 0.003 0.000 0.280 865 E C -1.720 174.977 176.600 0.161 0.000 1.044 865 E CA -1.286 55.216 56.400 0.169 0.000 0.826 865 E CB 1.547 31.377 29.700 0.217 0.000 1.358 865 E HN 0.536 nan 8.360 nan 0.000 0.459 866 K N 0.654 121.138 120.400 0.139 0.000 2.401 866 K HA 0.067 4.389 4.320 0.003 0.000 0.278 866 K C -0.787 175.950 176.600 0.229 0.000 1.018 866 K CA -0.342 56.033 56.287 0.148 0.000 0.981 866 K CB 0.515 33.073 32.500 0.096 0.000 0.933 866 K HN 0.446 nan 8.250 nan 0.000 0.477 867 W N 4.813 126.134 121.300 0.035 0.000 2.303 867 W HA 0.005 4.667 4.660 0.002 0.000 0.318 867 W C 0.426 176.985 176.519 0.067 0.000 1.362 867 W CA -0.619 56.763 57.345 0.061 0.000 1.234 867 W CB 0.289 29.772 29.460 0.037 0.000 1.248 867 W HN 0.685 nan 8.180 nan 0.000 0.546 868 D N 2.580 122.916 120.400 -0.107 0.000 2.347 868 D HA 0.102 4.743 4.640 0.003 0.000 0.213 868 D C 1.662 177.553 176.300 -0.682 0.000 0.985 868 D CA 0.885 54.717 54.000 -0.279 0.000 0.879 868 D CB -0.190 40.560 40.800 -0.083 0.000 0.919 868 D HN 0.710 nan 8.370 nan 0.000 0.526 869 G N -0.071 107.788 108.800 -1.568 0.000 2.179 869 G HA2 -0.240 3.721 3.960 0.003 0.000 0.220 869 G HA3 -0.240 3.721 3.960 0.003 0.000 0.220 869 G C -0.164 174.434 174.900 -0.504 0.000 0.990 869 G CA 0.005 44.127 45.100 -1.630 0.000 0.646 869 G HN 0.546 nan 8.290 nan 0.000 0.517 870 D N 0.691 121.001 120.400 -0.150 0.000 2.357 870 D HA 0.435 5.076 4.640 0.003 0.000 0.242 870 D C 1.789 178.268 176.300 0.298 0.000 1.153 870 D CA 0.176 54.126 54.000 -0.083 0.000 0.918 870 D CB 0.639 41.102 40.800 -0.561 0.000 1.181 870 D HN 0.418 nan 8.370 nan 0.000 0.435 871 K N 1.404 121.882 120.400 0.130 0.000 2.379 871 K HA -0.016 4.306 4.320 0.003 0.000 0.194 871 K C -0.076 176.710 176.600 0.310 0.000 1.031 871 K CA -0.159 56.284 56.287 0.261 0.000 1.037 871 K CB -0.151 32.436 32.500 0.145 0.000 0.824 871 K HN 0.464 nan 8.250 nan 0.000 0.516 872 Y N 2.048 122.431 120.300 0.139 0.000 2.988 872 Y HA -0.219 4.333 4.550 0.002 0.000 0.193 872 Y C -0.332 175.612 175.900 0.073 0.000 1.388 872 Y CA 0.608 58.764 58.100 0.093 0.000 0.904 872 Y CB -1.998 36.563 38.460 0.169 0.000 1.297 872 Y HN 0.414 nan 8.280 nan 0.000 0.432 873 E N 2.335 122.588 120.200 0.087 0.000 1.892 873 E HA 0.336 4.688 4.350 0.003 0.000 0.271 873 E C 0.866 177.446 176.600 -0.033 0.000 1.146 873 E CA 0.130 56.576 56.400 0.076 0.000 1.096 873 E CB -0.291 29.443 29.700 0.057 0.000 1.155 873 E HN 0.644 nan 8.360 nan 0.000 0.458 874 I N -0.729 119.723 120.570 -0.197 0.000 4.310 874 I HA 0.269 4.441 4.170 0.003 0.000 0.328 874 I C -0.687 175.144 176.117 -0.477 0.000 1.406 874 I CA -0.699 60.390 61.300 -0.351 0.000 1.174 874 I CB 0.067 37.815 38.000 -0.420 0.000 1.279 874 I HN 0.081 nan 8.210 nan 0.000 0.471 875 Y N 0.000 120.351 120.300 0.085 0.000 2.660 875 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 875 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 875 Y CB 0.000 38.505 38.460 0.074 0.000 1.050 875 Y HN 0.000 nan 8.280 nan 0.000 0.758