REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vlf_1_M DATA FIRST_RESID 1 DATA SEQUENCE MGEVVRLTNS STGGPVFVYV KDGKIIRMTP MDFDDAVDAP SWKIEARGKT DATA SEQUENCE FTPPRKTSIA PYTAGFKSMI YSDLRIPYPM KRKSFDPNGE RNPQLRGAGL DATA SEQUENCE SKQDPWSDYE RISWDEATDI VVAEINRIKH AYGPSAILST PSSHHMWGNV DATA SEQUENCE GYRHSTYFRF MNMMGFTYAD HNPDSWEGWH WGGMHMWGFS WRLGNPEQYD DATA SEQUENCE LLEDGLKHAE MIVFWSSDPE TNSGIYAGFE SNIRRQWLKD LGVDFVFIDP DATA SEQUENCE HMNHTARLVA DKWFSPKIGT DHALSFAIAY TWLKEDSYDK EYVAANAHGF DATA SEQUENCE EEWADYVLGK TDGTPKTCEW AEEESGVPAC EIRALARQWA KKNTYLAAGG DATA SEQUENCE LGGWGGACRA SHGIEWARGM IALATMQGMG KPGSNMWSTT QGVPLDYEFY DATA SEQUENCE FPGYAEGGIS GDCENSAAGF KFAWRMFDGK TTFPSPSNLN TSAGQHIPRL DATA SEQUENCE KIPECIMGGK FQWSGKGFAG GDISHQLHQY EYPAPGYSKI KMFWKYGGPH DATA SEQUENCE LGTMTATNRY AKMYTHDSLE FVVSQSIWFE GEVPFADIIL PACTNFERWD DATA SEQUENCE ISEFANCSGY IPDNYQLCNH RVISLQAKCI EPVGESMSDY EIYRLFAKKL DATA SEQUENCE NIEEMFSEGK DELAWCEQYF NATDMPKYMT WDEFFKKGYF VVPDNPNRKK DATA SEQUENCE TVALRWFAEG REKDTPDWGP RLNNQVCRKG LQTTTGKVEF IATSLKNFEE DATA SEQUENCE QGYIDEHRPS MHTYVPAWES QKHSPLAVKY PLGMLSPHPR FSMHTMGDGK DATA SEQUENCE NSYMNYIKDH RVEVDGYKYW IMRVNSIDAE ARGIKNGDLI RAYNDRGSVI DATA SEQUENCE LAAQVTECLQ PGTVHSYESC AVYDPLGTAG KSADRGGCIN ILTPDRYISK DATA SEQUENCE YACGMANNTA LVEIEKWDGD KYEIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 G N -0.801 108.012 108.800 0.021 0.000 2.663 2 G HA2 0.726 4.692 3.960 0.010 0.000 0.299 2 G HA3 0.726 4.692 3.960 0.010 0.000 0.299 2 G C -1.455 173.460 174.900 0.024 0.000 1.372 2 G CA -0.606 44.508 45.100 0.024 0.000 0.781 2 G HN -0.095 nan 8.290 nan 0.000 0.491 3 E N -0.518 119.697 120.200 0.025 0.000 2.280 3 E HA 0.445 4.801 4.350 0.010 0.000 0.264 3 E C 0.016 176.638 176.600 0.036 0.000 1.064 3 E CA -0.602 55.814 56.400 0.027 0.000 0.900 3 E CB 2.124 31.837 29.700 0.021 0.000 1.123 3 E HN 0.189 nan 8.360 nan 0.000 0.418 4 V N 1.726 121.668 119.914 0.047 0.000 2.555 4 V HA 0.109 4.235 4.120 0.010 0.000 0.286 4 V C 0.226 176.352 176.094 0.053 0.000 1.044 4 V CA -0.228 62.117 62.300 0.074 0.000 1.026 4 V CB 1.125 33.017 31.823 0.116 0.000 0.981 4 V HN 0.301 nan 8.190 nan 0.000 0.480 5 V N 5.744 125.677 119.914 0.031 0.000 2.604 5 V HA 0.492 4.618 4.120 0.010 0.000 0.305 5 V C 0.097 176.111 176.094 -0.134 0.000 1.043 5 V CA -0.913 61.365 62.300 -0.036 0.000 0.888 5 V CB 1.981 33.790 31.823 -0.024 0.000 0.995 5 V HN 0.833 nan 8.190 nan 0.000 0.429 6 R N 4.133 124.474 120.500 -0.265 0.000 2.207 6 R HA 0.666 5.012 4.340 0.010 0.000 0.334 6 R C -1.222 174.893 176.300 -0.308 0.000 1.013 6 R CA -0.284 55.500 56.100 -0.526 0.000 0.858 6 R CB 0.550 30.398 30.300 -0.753 0.000 1.094 6 R HN 0.676 nan 8.270 nan 0.000 0.457 7 L N 1.887 122.985 121.223 -0.208 0.000 2.299 7 L HA 0.600 4.946 4.340 0.010 0.000 0.268 7 L C 0.223 177.114 176.870 0.035 0.000 1.012 7 L CA -1.034 53.757 54.840 -0.082 0.000 0.816 7 L CB 2.220 44.244 42.059 -0.058 0.000 1.355 7 L HN 0.670 nan 8.230 nan 0.000 0.457 8 T N -2.067 112.508 114.554 0.035 0.000 2.908 8 T HA 0.600 4.956 4.350 0.010 0.000 0.290 8 T C -0.649 174.034 174.700 -0.027 0.000 1.034 8 T CA -0.683 61.454 62.100 0.062 0.000 1.010 8 T CB 2.416 71.332 68.868 0.079 0.000 1.068 8 T HN 0.574 nan 8.240 nan 0.000 0.481 9 N N -0.377 118.282 118.700 -0.069 0.000 3.339 9 N HA 0.544 5.290 4.740 0.010 0.000 0.275 9 N C -1.627 173.781 175.510 -0.171 0.000 1.514 9 N CA -0.432 52.505 53.050 -0.189 0.000 0.879 9 N CB 1.858 40.070 38.487 -0.458 0.000 1.557 9 N HN 0.778 nan 8.380 nan 0.000 0.524 10 S N -1.117 114.454 115.700 -0.216 0.000 2.790 10 S HA 0.859 5.335 4.470 0.010 0.000 0.292 10 S C -1.601 172.927 174.600 -0.119 0.000 1.197 10 S CA 0.074 58.208 58.200 -0.110 0.000 0.851 10 S CB 0.755 64.014 63.200 0.099 0.000 1.217 10 S HN 0.949 nan 8.310 nan 0.000 0.526 11 S N -0.608 114.973 115.700 -0.198 0.000 2.655 11 S HA 0.335 4.810 4.470 0.010 0.000 0.266 11 S C 0.488 174.823 174.600 -0.440 0.000 1.149 11 S CA 0.199 58.304 58.200 -0.158 0.000 0.818 11 S CB 0.289 63.389 63.200 -0.168 0.000 1.130 11 S HN 1.176 nan 8.310 nan 0.000 0.476 12 T N -2.004 112.480 114.554 -0.117 0.000 3.155 12 T HA 0.224 4.580 4.350 0.010 0.000 0.264 12 T C 1.273 176.053 174.700 0.133 0.000 1.160 12 T CA 1.027 63.101 62.100 -0.044 0.000 1.075 12 T CB -0.733 68.349 68.868 0.357 0.000 0.921 12 T HN 1.237 nan 8.240 nan 0.000 0.533 13 G N -0.180 108.651 108.800 0.051 0.000 3.519 13 G HA2 0.573 4.539 3.960 0.010 0.000 0.269 13 G HA3 0.573 4.539 3.960 0.010 0.000 0.269 13 G C 0.530 175.337 174.900 -0.156 0.000 1.028 13 G CA -0.127 44.957 45.100 -0.027 0.000 0.809 13 G HN 0.973 nan 8.290 nan 0.000 0.521 14 G N -0.237 108.425 108.800 -0.230 0.000 2.515 14 G HA2 0.110 4.076 3.960 0.010 0.000 0.686 14 G HA3 0.110 4.076 3.960 0.010 0.000 0.686 14 G C -3.352 171.236 174.900 -0.521 0.000 1.274 14 G CA -0.969 43.861 45.100 -0.450 0.000 0.874 14 G HN 0.130 nan 8.290 nan 0.000 0.631 15 P HA 0.519 nan 4.420 nan 0.000 0.272 15 P C 0.120 177.186 177.300 -0.390 0.000 1.223 15 P CA -0.086 62.726 63.100 -0.480 0.000 0.784 15 P CB 1.372 32.746 31.700 -0.542 0.000 0.923 16 V N -1.433 118.315 119.914 -0.275 0.000 3.147 16 V HA 0.567 4.692 4.120 0.010 0.000 0.306 16 V C -1.234 174.777 176.094 -0.139 0.000 1.209 16 V CA -1.061 61.127 62.300 -0.186 0.000 1.023 16 V CB 1.859 33.694 31.823 0.021 0.000 1.059 16 V HN 0.286 nan 8.190 nan 0.000 0.435 17 F N 1.282 121.216 119.950 -0.028 0.000 2.410 17 F HA 0.723 5.256 4.527 0.010 0.000 0.349 17 F C 0.006 175.818 175.800 0.021 0.000 1.117 17 F CA -0.923 57.034 58.000 -0.071 0.000 1.104 17 F CB 2.114 41.068 39.000 -0.077 0.000 1.122 17 F HN 0.378 nan 8.300 nan 0.000 0.483 18 V N 4.816 124.835 119.914 0.175 0.000 2.409 18 V HA 0.225 4.350 4.120 0.010 0.000 0.291 18 V C -0.867 175.249 176.094 0.038 0.000 1.020 18 V CA -0.974 61.443 62.300 0.195 0.000 0.848 18 V CB 1.034 33.002 31.823 0.242 0.000 0.990 18 V HN 0.443 nan 8.190 nan 0.000 0.430 19 Y N 3.707 124.064 120.300 0.095 0.000 2.350 19 Y HA 0.593 5.149 4.550 0.010 0.000 0.340 19 Y C 0.214 176.152 175.900 0.064 0.000 1.006 19 Y CA -0.545 57.587 58.100 0.055 0.000 1.166 19 Y CB 1.524 40.006 38.460 0.035 0.000 1.168 19 Y HN 0.378 nan 8.280 nan 0.000 0.502 20 V N 4.181 124.181 119.914 0.143 0.000 2.680 20 V HA 0.552 4.678 4.120 0.010 0.000 0.309 20 V C -0.606 175.545 176.094 0.094 0.000 1.052 20 V CA -1.419 60.952 62.300 0.118 0.000 0.908 20 V CB 2.104 33.978 31.823 0.085 0.000 1.001 20 V HN 0.643 nan 8.190 nan 0.000 0.431 21 K N 2.288 122.740 120.400 0.087 0.000 2.535 21 K HA 0.354 4.680 4.320 0.010 0.000 0.250 21 K C -1.013 175.619 176.600 0.054 0.000 0.948 21 K CA -0.498 55.828 56.287 0.064 0.000 0.796 21 K CB 1.435 33.971 32.500 0.060 0.000 1.216 21 K HN 0.764 nan 8.250 nan 0.000 0.432 22 D N 3.309 123.736 120.400 0.046 0.000 2.689 22 D HA -0.182 4.463 4.640 0.010 0.000 0.237 22 D C 0.561 176.889 176.300 0.047 0.000 1.148 22 D CA 1.802 55.826 54.000 0.040 0.000 0.656 22 D CB -1.101 39.716 40.800 0.028 0.000 1.050 22 D HN 1.119 nan 8.370 nan 0.000 0.426 23 G N 0.157 108.992 108.800 0.059 0.000 2.187 23 G HA2 -0.369 3.597 3.960 0.010 0.000 0.261 23 G HA3 -0.369 3.597 3.960 0.010 0.000 0.261 23 G C 0.254 175.211 174.900 0.096 0.000 1.000 23 G CA 1.059 46.202 45.100 0.071 0.000 0.718 23 G HN 0.654 nan 8.290 nan 0.000 0.519 24 K N -0.027 120.431 120.400 0.098 0.000 2.378 24 K HA 0.641 4.967 4.320 0.010 0.000 0.252 24 K C 0.221 176.923 176.600 0.170 0.000 0.931 24 K CA -1.266 55.100 56.287 0.131 0.000 0.794 24 K CB 1.046 33.571 32.500 0.041 0.000 1.181 24 K HN 0.101 nan 8.250 nan 0.000 0.425 25 I N 6.236 126.970 120.570 0.274 0.000 2.471 25 I HA 0.011 4.186 4.170 0.010 0.000 0.286 25 I C 1.220 177.464 176.117 0.211 0.000 1.079 25 I CA 0.001 61.443 61.300 0.237 0.000 1.398 25 I CB 0.698 38.828 38.000 0.217 0.000 1.403 25 I HN 0.684 nan 8.210 nan 0.000 0.530 26 I N 5.701 126.377 120.570 0.176 0.000 2.556 26 I HA 0.041 4.217 4.170 0.010 0.000 0.251 26 I C 0.925 177.114 176.117 0.120 0.000 1.105 26 I CA 0.567 61.944 61.300 0.129 0.000 1.436 26 I CB 0.038 38.103 38.000 0.108 0.000 1.139 26 I HN 0.658 nan 8.210 nan 0.000 0.438 27 R N 0.324 120.920 120.500 0.160 0.000 2.716 27 R HA 0.642 4.988 4.340 0.010 0.000 0.271 27 R C -1.657 174.776 176.300 0.223 0.000 1.028 27 R CA -0.826 55.354 56.100 0.134 0.000 0.883 27 R CB 1.489 31.801 30.300 0.019 0.000 1.250 27 R HN -0.126 nan 8.270 nan 0.000 0.465 28 M N 1.568 121.275 119.600 0.179 0.000 2.326 28 M HA 0.427 4.912 4.480 0.010 0.000 0.306 28 M C -0.940 175.460 176.300 0.168 0.000 1.054 28 M CA -0.736 54.687 55.300 0.206 0.000 0.922 28 M CB 2.666 35.355 32.600 0.149 0.000 1.632 28 M HN 0.960 nan 8.290 nan 0.000 0.436 29 T N 0.378 115.055 114.554 0.204 0.000 2.865 29 T HA 0.765 5.121 4.350 0.010 0.000 0.294 29 T C -3.057 171.677 174.700 0.058 0.000 1.119 29 T CA -2.029 60.154 62.100 0.138 0.000 1.007 29 T CB 2.144 71.133 68.868 0.200 0.000 1.225 29 T HN 0.226 nan 8.240 nan 0.000 0.515 30 P HA 0.353 nan 4.420 nan 0.000 0.273 30 P C -0.649 176.549 177.300 -0.169 0.000 1.250 30 P CA -0.519 62.510 63.100 -0.117 0.000 0.793 30 P CB 0.318 31.965 31.700 -0.088 0.000 1.011 31 M N 0.900 120.281 119.600 -0.366 0.000 2.238 31 M HA 0.274 4.760 4.480 0.010 0.000 0.350 31 M C -0.287 175.833 176.300 -0.301 0.000 1.138 31 M CA -0.311 54.661 55.300 -0.547 0.000 1.040 31 M CB 1.033 33.025 32.600 -1.014 0.000 1.639 31 M HN 0.141 nan 8.290 nan 0.000 0.451 32 D N 3.240 123.646 120.400 0.010 0.000 2.198 32 D HA 0.375 5.021 4.640 0.010 0.000 0.245 32 D C -0.728 175.682 176.300 0.184 0.000 1.079 32 D CA 0.031 54.027 54.000 -0.006 0.000 0.854 32 D CB 1.143 41.998 40.800 0.092 0.000 1.148 32 D HN 0.415 nan 8.370 nan 0.000 0.456 33 F N 0.683 120.626 119.950 -0.012 0.000 2.410 33 F HA 0.056 4.589 4.527 0.010 0.000 0.334 33 F C 1.325 177.173 175.800 0.081 0.000 1.134 33 F CA -0.664 57.355 58.000 0.032 0.000 1.227 33 F CB 0.989 39.949 39.000 -0.066 0.000 1.194 33 F HN 0.105 nan 8.300 nan 0.000 0.571 34 D N 2.271 122.867 120.400 0.327 0.000 2.454 34 D HA 0.077 4.723 4.640 0.010 0.000 0.225 34 D C 0.365 176.741 176.300 0.127 0.000 1.081 34 D CA -0.373 53.742 54.000 0.191 0.000 0.864 34 D CB 0.554 41.459 40.800 0.175 0.000 1.040 34 D HN 0.382 nan 8.370 nan 0.000 0.517 35 D N 2.681 123.144 120.400 0.105 0.000 2.354 35 D HA -0.130 4.516 4.640 0.010 0.000 0.216 35 D C 1.511 177.836 176.300 0.043 0.000 0.970 35 D CA 0.531 54.572 54.000 0.068 0.000 0.905 35 D CB 0.254 41.091 40.800 0.061 0.000 0.903 35 D HN 0.531 nan 8.370 nan 0.000 0.508 36 A N 0.223 123.070 122.820 0.045 0.000 2.021 36 A HA 0.020 4.346 4.320 0.010 0.000 0.216 36 A C 2.153 179.752 177.584 0.025 0.000 1.163 36 A CA 1.091 53.147 52.037 0.032 0.000 0.676 36 A CB 0.151 19.170 19.000 0.031 0.000 0.818 36 A HN 0.238 nan 8.150 nan 0.000 0.453 37 V N -4.407 115.520 119.914 0.022 0.000 3.562 37 V HA 0.262 4.388 4.120 0.010 0.000 0.270 37 V C -0.652 175.421 176.094 -0.034 0.000 1.418 37 V CA -0.233 62.069 62.300 0.003 0.000 1.033 37 V CB 0.030 31.851 31.823 -0.004 0.000 0.820 37 V HN 0.154 nan 8.190 nan 0.000 0.441 38 D N 2.777 123.148 120.400 -0.047 0.000 2.232 38 D HA 0.668 5.314 4.640 0.010 0.000 0.242 38 D C 0.505 176.712 176.300 -0.156 0.000 1.093 38 D CA 0.493 54.398 54.000 -0.158 0.000 0.845 38 D CB 1.980 42.670 40.800 -0.183 0.000 1.124 38 D HN 0.524 nan 8.370 nan 0.000 0.467 39 A N 3.833 126.514 122.820 -0.232 0.000 2.555 39 A HA 0.252 4.578 4.320 0.010 0.000 0.233 39 A C -2.012 175.510 177.584 -0.102 0.000 1.060 39 A CA -0.580 51.358 52.037 -0.165 0.000 0.759 39 A CB -0.451 18.403 19.000 -0.242 0.000 0.995 39 A HN 0.334 nan 8.150 nan 0.000 0.506 40 P HA 0.158 nan 4.420 nan 0.000 0.268 40 P C -0.152 177.173 177.300 0.041 0.000 1.208 40 P CA 0.079 63.188 63.100 0.014 0.000 0.777 40 P CB 0.564 32.275 31.700 0.019 0.000 0.875 41 S N 1.264 117.001 115.700 0.060 0.000 2.645 41 S HA 0.318 4.794 4.470 0.010 0.000 0.266 41 S C 0.033 174.603 174.600 -0.049 0.000 1.258 41 S CA -0.717 57.486 58.200 0.004 0.000 0.990 41 S CB 0.219 63.390 63.200 -0.048 0.000 0.967 41 S HN 0.493 nan 8.310 nan 0.000 0.556 42 W N 0.472 121.796 121.300 0.040 0.000 2.049 42 W HA 0.586 5.252 4.660 0.010 0.000 0.356 42 W C -0.712 175.836 176.519 0.048 0.000 1.323 42 W CA -0.596 56.764 57.345 0.025 0.000 1.336 42 W CB -0.065 29.395 29.460 -0.000 0.000 1.176 42 W HN 0.394 nan 8.180 nan 0.000 0.623 43 K N 1.145 121.818 120.400 0.456 0.000 2.498 43 K HA 0.589 4.915 4.320 0.010 0.000 0.254 43 K C -1.147 175.681 176.600 0.380 0.000 0.933 43 K CA -0.890 55.590 56.287 0.322 0.000 0.806 43 K CB 2.723 35.296 32.500 0.122 0.000 1.301 43 K HN 0.361 nan 8.250 nan 0.000 0.432 44 I N 2.171 122.956 120.570 0.357 0.000 2.466 44 I HA 0.227 4.403 4.170 0.010 0.000 0.289 44 I C -0.853 175.378 176.117 0.191 0.000 1.026 44 I CA -0.845 60.602 61.300 0.245 0.000 1.078 44 I CB 2.092 40.235 38.000 0.237 0.000 1.249 44 I HN 0.458 nan 8.210 nan 0.000 0.429 45 E N 5.149 125.416 120.200 0.112 0.000 2.109 45 E HA 0.703 5.059 4.350 0.010 0.000 0.278 45 E C -0.821 175.832 176.600 0.089 0.000 0.954 45 E CA -0.297 56.143 56.400 0.068 0.000 0.779 45 E CB 1.772 31.486 29.700 0.024 0.000 1.093 45 E HN 0.624 nan 8.360 nan 0.000 0.401 46 A N 3.557 126.469 122.820 0.152 0.000 2.437 46 A HA 0.568 4.893 4.320 0.010 0.000 0.293 46 A C -0.518 177.151 177.584 0.142 0.000 1.038 46 A CA -0.842 51.273 52.037 0.131 0.000 0.708 46 A CB 0.768 19.843 19.000 0.126 0.000 1.251 46 A HN 0.711 nan 8.150 nan 0.000 0.409 47 R N 1.531 122.065 120.500 0.056 0.000 3.333 47 R HA -0.241 4.104 4.340 0.010 0.000 0.256 47 R C 1.171 177.486 176.300 0.025 0.000 1.010 47 R CA 1.160 57.289 56.100 0.048 0.000 0.680 47 R CB -2.080 28.266 30.300 0.078 0.000 1.102 47 R HN 2.559 nan 8.270 nan 0.000 0.440 48 G N -0.682 108.119 108.800 0.001 0.000 2.257 48 G HA2 -0.403 3.563 3.960 0.010 0.000 0.267 48 G HA3 -0.403 3.563 3.960 0.010 0.000 0.267 48 G C 0.234 175.082 174.900 -0.088 0.000 0.984 48 G CA 1.174 46.255 45.100 -0.031 0.000 0.626 48 G HN 0.434 nan 8.290 nan 0.000 0.540 49 K N 0.200 120.520 120.400 -0.133 0.000 2.106 49 K HA 0.625 4.950 4.320 0.010 0.000 0.246 49 K C -0.516 175.804 176.600 -0.466 0.000 0.987 49 K CA -0.291 55.777 56.287 -0.364 0.000 0.904 49 K CB 1.292 33.434 32.500 -0.597 0.000 1.071 49 K HN 0.054 nan 8.250 nan 0.000 0.453 50 T N 2.009 116.194 114.554 -0.614 0.000 2.786 50 T HA 0.433 4.789 4.350 0.010 0.000 0.283 50 T C -1.029 173.248 174.700 -0.705 0.000 0.992 50 T CA -0.573 61.258 62.100 -0.448 0.000 0.954 50 T CB 0.096 68.822 68.868 -0.235 0.000 0.934 50 T HN 0.225 nan 8.240 nan 0.000 0.440 51 F N 1.796 121.555 119.950 -0.318 0.000 2.427 51 F HA 0.631 5.164 4.527 0.009 0.000 0.346 51 F C 0.829 176.442 175.800 -0.312 0.000 1.120 51 F CA -0.733 56.887 58.000 -0.632 0.000 1.033 51 F CB 2.037 40.343 39.000 -1.157 0.000 1.126 51 F HN 0.350 nan 8.300 nan 0.000 0.462 52 T N 4.747 119.247 114.554 -0.090 0.000 2.933 52 T HA 0.497 4.853 4.350 0.010 0.000 0.305 52 T C -2.813 171.899 174.700 0.019 0.000 1.092 52 T CA -1.841 60.148 62.100 -0.184 0.000 1.008 52 T CB 1.609 70.388 68.868 -0.150 0.000 1.102 52 T HN 0.341 nan 8.240 nan 0.000 0.469 53 P HA 0.430 nan 4.420 nan 0.000 0.274 53 P C -2.786 174.539 177.300 0.042 0.000 1.246 53 P CA -1.406 61.668 63.100 -0.043 0.000 0.795 53 P CB -0.517 31.026 31.700 -0.263 0.000 1.006 54 P HA 0.182 nan 4.420 nan 0.000 0.271 54 P C 0.262 177.554 177.300 -0.013 0.000 1.218 54 P CA -0.017 63.095 63.100 0.020 0.000 0.780 54 P CB 0.288 31.976 31.700 -0.021 0.000 0.901 55 R N 2.928 123.369 120.500 -0.099 0.000 4.792 55 R HA 0.164 4.510 4.340 0.010 0.000 0.205 55 R C 0.417 176.248 176.300 -0.782 0.000 1.875 55 R CA 0.288 56.244 56.100 -0.239 0.000 1.588 55 R CB -0.569 29.715 30.300 -0.027 0.000 1.401 55 R HN 0.495 nan 8.270 nan 0.000 0.834 56 K N -0.124 119.693 120.400 -0.971 0.000 2.642 56 K HA 0.140 4.466 4.320 0.010 0.000 0.290 56 K C -0.741 175.485 176.600 -0.622 0.000 1.006 56 K CA -0.481 55.234 56.287 -0.953 0.000 0.869 56 K CB 1.585 33.832 32.500 -0.422 0.000 1.499 56 K HN 0.118 nan 8.250 nan 0.000 0.403 57 T N -1.215 113.069 114.554 -0.450 0.000 2.884 57 T HA 0.675 5.031 4.350 0.010 0.000 0.277 57 T C -0.009 174.636 174.700 -0.091 0.000 0.976 57 T CA -0.427 61.586 62.100 -0.144 0.000 0.956 57 T CB 1.212 69.947 68.868 -0.221 0.000 1.113 57 T HN 0.649 nan 8.240 nan 0.000 0.554 58 S N -0.362 115.344 115.700 0.010 0.000 2.627 58 S HA 0.786 5.262 4.470 0.010 0.000 0.283 58 S C -0.646 173.953 174.600 -0.002 0.000 1.127 58 S CA -1.096 57.128 58.200 0.039 0.000 0.863 58 S CB 1.077 64.365 63.200 0.147 0.000 1.121 58 S HN 1.214 nan 8.310 nan 0.000 0.479 59 I N -1.618 118.954 120.570 0.003 0.000 3.042 59 I HA 0.940 5.116 4.170 0.010 0.000 0.310 59 I C -0.155 175.870 176.117 -0.155 0.000 1.117 59 I CA -1.646 59.592 61.300 -0.104 0.000 1.003 59 I CB 1.584 39.517 38.000 -0.112 0.000 1.228 59 I HN 0.863 nan 8.210 nan 0.000 0.443 60 A N 3.375 125.947 122.820 -0.414 0.000 2.271 60 A HA 0.673 4.999 4.320 0.010 0.000 0.288 60 A C -1.929 175.370 177.584 -0.475 0.000 1.094 60 A CA -1.560 50.072 52.037 -0.675 0.000 0.828 60 A CB -0.115 18.133 19.000 -1.254 0.000 1.091 60 A HN 0.707 nan 8.150 nan 0.000 0.493 61 P HA -0.197 nan 4.420 nan 0.000 0.215 61 P C 0.863 178.131 177.300 -0.054 0.000 1.153 61 P CA 2.013 65.086 63.100 -0.044 0.000 0.853 61 P CB -0.237 31.573 31.700 0.184 0.000 0.788 62 Y N -2.379 117.963 120.300 0.069 0.000 2.497 62 Y HA 0.026 4.582 4.550 0.010 0.000 0.292 62 Y C 1.847 177.840 175.900 0.154 0.000 1.137 62 Y CA 0.946 59.092 58.100 0.076 0.000 1.285 62 Y CB -2.161 36.324 38.460 0.041 0.000 0.991 62 Y HN -0.169 nan 8.280 nan 0.000 0.556 63 T N 0.138 114.676 114.554 -0.027 0.000 3.009 63 T HA 0.148 4.504 4.350 0.010 0.000 0.258 63 T C 2.207 176.966 174.700 0.098 0.000 1.063 63 T CA 0.840 62.986 62.100 0.077 0.000 1.139 63 T CB -0.324 68.490 68.868 -0.091 0.000 0.890 63 T HN 0.526 nan 8.240 nan 0.000 0.471 64 A N 1.134 123.976 122.820 0.035 0.000 1.972 64 A HA 0.151 4.477 4.320 0.010 0.000 0.219 64 A C 2.146 179.807 177.584 0.129 0.000 1.169 64 A CA 1.628 53.705 52.037 0.066 0.000 0.635 64 A CB -0.733 18.292 19.000 0.042 0.000 0.810 64 A HN 0.494 nan 8.150 nan 0.000 0.446 65 G N -2.801 106.096 108.800 0.162 0.000 3.575 65 G HA2 0.280 4.246 3.960 0.010 0.000 0.273 65 G HA3 0.280 4.246 3.960 0.010 0.000 0.273 65 G C 0.734 175.689 174.900 0.092 0.000 1.053 65 G CA 0.105 45.337 45.100 0.221 0.000 0.803 65 G HN 0.321 nan 8.290 nan 0.000 0.528 66 F N 1.379 121.310 119.950 -0.032 0.000 2.250 66 F HA -0.025 4.508 4.527 0.010 0.000 0.301 66 F C 2.438 178.104 175.800 -0.222 0.000 1.077 66 F CA 1.539 59.474 58.000 -0.108 0.000 1.348 66 F CB 0.284 39.225 39.000 -0.098 0.000 1.040 66 F HN 0.201 nan 8.300 nan 0.000 0.509 67 K N 0.101 120.427 120.400 -0.124 0.000 2.160 67 K HA -0.210 4.116 4.320 0.010 0.000 0.206 67 K C 2.167 178.581 176.600 -0.310 0.000 1.047 67 K CA 1.641 57.801 56.287 -0.212 0.000 0.930 67 K CB -0.295 32.215 32.500 0.017 0.000 0.720 67 K HN 0.409 nan 8.250 nan 0.000 0.450 68 S N -0.194 115.220 115.700 -0.477 0.000 2.481 68 S HA -0.086 4.389 4.470 0.010 0.000 0.231 68 S C 1.809 176.145 174.600 -0.441 0.000 0.996 68 S CA 0.768 58.568 58.200 -0.667 0.000 0.942 68 S CB -0.113 62.238 63.200 -1.415 0.000 0.768 68 S HN 0.292 nan 8.310 nan 0.000 0.520 69 M N 0.490 119.777 119.600 -0.522 0.000 2.394 69 M HA 0.270 4.756 4.480 0.010 0.000 0.266 69 M C 1.940 178.168 176.300 -0.120 0.000 1.098 69 M CA 0.823 55.858 55.300 -0.443 0.000 1.149 69 M CB -0.343 31.745 32.600 -0.854 0.000 1.369 69 M HN 0.275 nan 8.290 nan 0.000 0.450 70 I N -0.818 119.512 120.570 -0.400 0.000 2.179 70 I HA -0.261 3.915 4.170 0.010 0.000 0.242 70 I C 1.098 177.056 176.117 -0.265 0.000 1.088 70 I CA 1.382 62.468 61.300 -0.357 0.000 1.357 70 I CB -0.232 37.385 38.000 -0.638 0.000 1.051 70 I HN 0.226 nan 8.210 nan 0.000 0.409 71 Y N 0.818 121.072 120.300 -0.077 0.000 2.583 71 Y HA 0.230 4.786 4.550 0.010 0.000 0.294 71 Y C 1.280 177.157 175.900 -0.038 0.000 1.170 71 Y CA -0.770 57.300 58.100 -0.050 0.000 1.265 71 Y CB -0.664 37.763 38.460 -0.056 0.000 1.119 71 Y HN -0.062 nan 8.280 nan 0.000 0.522 72 S N 1.291 117.061 115.700 0.115 0.000 2.562 72 S HA -0.036 4.440 4.470 0.010 0.000 0.281 72 S C 1.263 175.934 174.600 0.119 0.000 1.333 72 S CA -0.315 57.949 58.200 0.105 0.000 1.052 72 S CB 0.527 63.834 63.200 0.179 0.000 0.884 72 S HN 0.580 nan 8.310 nan 0.000 0.506 73 D N 3.899 124.345 120.400 0.077 0.000 2.349 73 D HA -0.044 4.601 4.640 0.010 0.000 0.224 73 D C 1.169 177.529 176.300 0.099 0.000 1.029 73 D CA 0.446 54.469 54.000 0.040 0.000 0.879 73 D CB -0.179 40.617 40.800 -0.007 0.000 0.906 73 D HN 0.551 nan 8.370 nan 0.000 0.528 74 L N -0.395 120.959 121.223 0.217 0.000 2.667 74 L HA 0.225 4.571 4.340 0.010 0.000 0.232 74 L C 0.825 177.948 176.870 0.422 0.000 1.138 74 L CA -0.632 54.443 54.840 0.392 0.000 0.921 74 L CB 0.010 42.263 42.059 0.324 0.000 1.180 74 L HN -0.173 nan 8.230 nan 0.000 0.487 75 R N 1.539 122.208 120.500 0.282 0.000 2.537 75 R HA 0.155 4.500 4.340 0.010 0.000 0.280 75 R C -0.159 176.166 176.300 0.042 0.000 1.058 75 R CA 0.076 56.227 56.100 0.085 0.000 1.057 75 R CB 0.161 30.464 30.300 0.004 0.000 0.973 75 R HN 0.061 nan 8.270 nan 0.000 0.438 76 I N 8.933 129.463 120.570 -0.067 0.000 2.578 76 I HA 0.039 4.215 4.170 0.010 0.000 0.286 76 I C -1.316 174.684 176.117 -0.196 0.000 1.126 76 I CA -1.431 59.808 61.300 -0.101 0.000 1.380 76 I CB 1.084 38.998 38.000 -0.143 0.000 1.408 76 I HN 0.648 nan 8.210 nan 0.000 0.532 77 P HA -0.078 nan 4.420 nan 0.000 0.217 77 P C -0.897 176.155 177.300 -0.413 0.000 1.151 77 P CA 1.376 64.168 63.100 -0.514 0.000 0.828 77 P CB 0.148 31.285 31.700 -0.939 0.000 0.788 78 Y N -7.238 113.017 120.300 -0.074 0.000 2.779 78 Y HA 0.585 5.141 4.550 0.010 0.000 0.340 78 Y C -3.300 172.420 175.900 -0.299 0.000 1.252 78 Y CA -3.990 54.012 58.100 -0.164 0.000 1.072 78 Y CB -0.843 37.546 38.460 -0.118 0.000 1.343 78 Y HN -0.400 nan 8.280 nan 0.000 0.450 79 P HA 0.250 nan 4.420 nan 0.000 0.266 79 P C -0.822 176.446 177.300 -0.053 0.000 1.195 79 P CA 0.591 63.454 63.100 -0.394 0.000 0.768 79 P CB 0.375 31.656 31.700 -0.697 0.000 0.838 80 M N 2.240 121.815 119.600 -0.042 0.000 2.591 80 M HA 0.478 4.964 4.480 0.010 0.000 0.306 80 M C -0.187 176.200 176.300 0.146 0.000 1.190 80 M CA -0.657 54.698 55.300 0.093 0.000 0.889 80 M CB 2.946 35.578 32.600 0.053 0.000 1.728 80 M HN 0.110 nan 8.290 nan 0.000 0.458 81 K N 1.509 122.061 120.400 0.252 0.000 2.468 81 K HA 0.478 4.804 4.320 0.010 0.000 0.252 81 K C -1.243 175.506 176.600 0.247 0.000 0.932 81 K CA -0.774 55.670 56.287 0.263 0.000 0.794 81 K CB 2.361 34.976 32.500 0.192 0.000 1.241 81 K HN 0.775 nan 8.250 nan 0.000 0.428 82 R N 3.573 124.153 120.500 0.134 0.000 2.421 82 R HA 0.026 4.372 4.340 0.010 0.000 0.305 82 R C 0.490 176.777 176.300 -0.022 0.000 1.039 82 R CA 0.425 56.384 56.100 -0.234 0.000 1.003 82 R CB 0.570 30.750 30.300 -0.201 0.000 0.959 82 R HN 0.683 nan 8.270 nan 0.000 0.427 83 K N 1.408 121.750 120.400 -0.097 0.000 2.063 83 K HA -0.142 4.184 4.320 0.010 0.000 0.208 83 K C 1.578 178.189 176.600 0.018 0.000 1.048 83 K CA 2.037 58.315 56.287 -0.015 0.000 0.928 83 K CB 0.028 32.508 32.500 -0.033 0.000 0.713 83 K HN 0.692 nan 8.250 nan 0.000 0.442 84 S N 0.371 116.077 115.700 0.010 0.000 2.660 84 S HA -0.034 4.442 4.470 0.010 0.000 0.223 84 S C 0.226 174.901 174.600 0.125 0.000 0.963 84 S CA -0.206 58.021 58.200 0.045 0.000 0.932 84 S CB -0.397 62.819 63.200 0.027 0.000 0.775 84 S HN 0.213 nan 8.310 nan 0.000 0.531 85 F N 2.843 122.793 119.950 0.000 0.000 2.388 85 F HA 0.565 5.098 4.527 0.010 0.000 0.358 85 F C -0.767 175.060 175.800 0.044 0.000 1.122 85 F CA -1.470 56.557 58.000 0.044 0.000 1.056 85 F CB 1.150 40.201 39.000 0.085 0.000 1.155 85 F HN -0.033 nan 8.300 nan 0.000 0.461 86 D N 8.714 128.760 120.400 -0.590 0.000 2.462 86 D HA 0.385 5.031 4.640 0.010 0.000 0.245 86 D C -2.149 173.716 176.300 -0.725 0.000 1.122 86 D CA -2.566 51.123 54.000 -0.518 0.000 0.864 86 D CB 2.207 42.868 40.800 -0.232 0.000 1.098 86 D HN 0.207 nan 8.370 nan 0.000 0.541 87 P HA -0.104 nan 4.420 nan 0.000 0.216 87 P C -0.048 177.098 177.300 -0.256 0.000 1.153 87 P CA 1.273 64.064 63.100 -0.516 0.000 0.858 87 P CB 0.211 31.744 31.700 -0.279 0.000 0.789 88 N N -1.707 116.878 118.700 -0.191 0.000 2.251 88 N HA 0.265 5.011 4.740 0.010 0.000 0.217 88 N C 0.788 176.241 175.510 -0.094 0.000 1.124 88 N CA 0.108 53.093 53.050 -0.108 0.000 0.843 88 N CB 0.551 38.994 38.487 -0.073 0.000 1.024 88 N HN 0.148 nan 8.380 nan 0.000 0.501 89 G N -0.475 108.248 108.800 -0.128 0.000 3.198 89 G HA2 0.156 4.122 3.960 0.010 0.000 0.166 89 G HA3 0.156 4.122 3.960 0.010 0.000 0.166 89 G C -1.129 173.720 174.900 -0.085 0.000 1.134 89 G CA -0.450 44.597 45.100 -0.088 0.000 0.941 89 G HN -0.078 nan 8.290 nan 0.000 0.639 90 E N 1.185 121.345 120.200 -0.068 0.000 2.217 90 E HA 0.235 4.590 4.350 0.010 0.000 0.279 90 E C 0.899 177.469 176.600 -0.049 0.000 1.068 90 E CA -0.144 56.236 56.400 -0.034 0.000 0.882 90 E CB 1.616 31.309 29.700 -0.011 0.000 1.039 90 E HN 0.402 nan 8.360 nan 0.000 0.418 91 R N 2.110 122.614 120.500 0.006 0.000 2.240 91 R HA 0.029 4.375 4.340 0.010 0.000 0.203 91 R C -0.087 176.357 176.300 0.241 0.000 1.011 91 R CA -0.179 55.989 56.100 0.113 0.000 1.007 91 R CB 0.064 30.513 30.300 0.247 0.000 0.911 91 R HN 0.451 nan 8.270 nan 0.000 0.468 92 N N 0.820 119.603 118.700 0.140 0.000 2.669 92 N HA -0.127 4.619 4.740 0.010 0.000 0.266 92 N C -2.193 173.413 175.510 0.161 0.000 1.024 92 N CA 0.390 53.516 53.050 0.127 0.000 0.766 92 N CB -0.573 37.973 38.487 0.099 0.000 0.898 92 N HN 0.194 nan 8.380 nan 0.000 0.548 93 P HA -0.202 nan 4.420 nan 0.000 0.216 93 P C 1.733 179.121 177.300 0.147 0.000 1.150 93 P CA 1.263 64.466 63.100 0.171 0.000 0.843 93 P CB 0.130 31.917 31.700 0.145 0.000 0.787 94 Q N -0.155 119.712 119.800 0.111 0.000 2.500 94 Q HA -0.090 4.255 4.340 0.010 0.000 0.213 94 Q C 1.328 177.390 176.000 0.104 0.000 0.974 94 Q CA 1.289 57.153 55.803 0.101 0.000 0.918 94 Q CB -1.119 27.660 28.738 0.069 0.000 0.980 94 Q HN 0.342 nan 8.270 nan 0.000 0.505 95 L N 0.592 121.875 121.223 0.101 0.000 2.667 95 L HA 0.274 4.620 4.340 0.010 0.000 0.232 95 L C 0.538 177.447 176.870 0.066 0.000 1.138 95 L CA -0.326 54.557 54.840 0.073 0.000 0.921 95 L CB 0.222 42.312 42.059 0.052 0.000 1.180 95 L HN -0.028 nan 8.230 nan 0.000 0.487 96 R N 0.625 121.199 120.500 0.123 0.000 2.401 96 R HA 0.268 4.614 4.340 0.010 0.000 0.299 96 R C 1.120 177.498 176.300 0.130 0.000 1.064 96 R CA 0.705 56.887 56.100 0.135 0.000 1.000 96 R CB 0.402 30.853 30.300 0.252 0.000 0.973 96 R HN 0.272 nan 8.270 nan 0.000 0.438 97 G N 1.733 110.463 108.800 -0.117 0.000 2.143 97 G HA2 -0.373 3.593 3.960 0.010 0.000 0.249 97 G HA3 -0.373 3.593 3.960 0.010 0.000 0.249 97 G C 0.897 175.695 174.900 -0.171 0.000 0.981 97 G CA 0.322 45.172 45.100 -0.418 0.000 0.665 97 G HN 0.730 nan 8.290 nan 0.000 0.528 98 A N 0.152 122.927 122.820 -0.075 0.000 1.902 98 A HA 0.284 4.610 4.320 0.010 0.000 0.217 98 A C 2.817 180.372 177.584 -0.047 0.000 1.181 98 A CA 2.326 54.343 52.037 -0.033 0.000 0.623 98 A CB -0.996 17.994 19.000 -0.017 0.000 0.818 98 A HN 1.628 nan 8.150 nan 0.000 0.443 99 G N -0.361 108.400 108.800 -0.064 0.000 2.440 99 G HA2 -0.165 3.801 3.960 0.010 0.000 0.218 99 G HA3 -0.165 3.801 3.960 0.010 0.000 0.218 99 G C 1.441 176.314 174.900 -0.044 0.000 1.154 99 G CA 1.222 46.307 45.100 -0.025 0.000 0.767 99 G HN 0.373 nan 8.290 nan 0.000 0.552 100 L N 1.224 122.371 121.223 -0.125 0.000 2.046 100 L HA 0.007 4.352 4.340 0.010 0.000 0.208 100 L C 2.975 179.783 176.870 -0.103 0.000 1.077 100 L CA 1.867 56.608 54.840 -0.166 0.000 0.747 100 L CB -0.655 41.207 42.059 -0.328 0.000 0.896 100 L HN 0.176 nan 8.230 nan 0.000 0.432 101 S N -0.507 115.155 115.700 -0.063 0.000 2.469 101 S HA -0.137 4.339 4.470 0.010 0.000 0.238 101 S C 1.326 175.923 174.600 -0.006 0.000 0.998 101 S CA 1.180 59.374 58.200 -0.010 0.000 0.957 101 S CB -0.274 62.941 63.200 0.026 0.000 0.764 101 S HN 0.600 nan 8.310 nan 0.000 0.514 102 K N 0.278 120.672 120.400 -0.011 0.000 2.537 102 K HA 0.341 4.667 4.320 0.010 0.000 0.206 102 K C -0.517 176.085 176.600 0.005 0.000 1.041 102 K CA -0.237 56.052 56.287 0.003 0.000 1.090 102 K CB 0.227 32.733 32.500 0.009 0.000 0.833 102 K HN -0.148 nan 8.250 nan 0.000 0.493 103 Q N 1.333 121.126 119.800 -0.012 0.000 2.457 103 Q HA -0.199 4.147 4.340 0.010 0.000 0.283 103 Q C -1.011 175.011 176.000 0.036 0.000 1.234 103 Q CA 1.534 57.334 55.803 -0.005 0.000 0.877 103 Q CB -1.683 27.054 28.738 -0.001 0.000 1.250 103 Q HN 0.623 nan 8.270 nan 0.000 0.481 104 D N -2.398 118.031 120.400 0.049 0.000 2.823 104 D HA 0.251 4.896 4.640 0.010 0.000 0.255 104 D C -2.164 174.218 176.300 0.138 0.000 1.257 104 D CA -1.798 52.267 54.000 0.108 0.000 0.803 104 D CB 0.897 41.751 40.800 0.090 0.000 1.384 104 D HN -0.131 nan 8.370 nan 0.000 0.541 105 P HA -0.125 nan 4.420 nan 0.000 0.215 105 P C 1.225 178.715 177.300 0.317 0.000 1.163 105 P CA 1.308 64.507 63.100 0.164 0.000 0.894 105 P CB 0.030 31.791 31.700 0.102 0.000 0.791 106 W N 0.305 121.747 121.300 0.238 0.000 2.364 106 W HA -0.136 4.530 4.660 0.010 0.000 0.281 106 W C 2.624 179.205 176.519 0.104 0.000 1.219 106 W CA 1.706 59.072 57.345 0.035 0.000 1.220 106 W CB -1.571 27.809 29.460 -0.134 0.000 1.127 106 W HN 0.022 nan 8.180 nan 0.000 0.556 107 S N -0.782 115.093 115.700 0.291 0.000 2.469 107 S HA -0.182 4.294 4.470 0.010 0.000 0.238 107 S C 1.296 175.951 174.600 0.091 0.000 0.998 107 S CA 1.533 59.831 58.200 0.163 0.000 0.957 107 S CB -0.333 62.932 63.200 0.108 0.000 0.764 107 S HN 0.133 nan 8.310 nan 0.000 0.514 108 D N 0.100 120.546 120.400 0.077 0.000 2.347 108 D HA 0.199 4.844 4.640 0.010 0.000 0.213 108 D C -0.423 175.599 176.300 -0.463 0.000 0.985 108 D CA 0.535 54.413 54.000 -0.204 0.000 0.879 108 D CB 0.093 40.694 40.800 -0.332 0.000 0.919 108 D HN 0.516 nan 8.370 nan 0.000 0.526 109 Y N 0.154 120.494 120.300 0.067 0.000 2.549 109 Y HA 0.391 4.946 4.550 0.010 0.000 0.339 109 Y C 0.383 176.330 175.900 0.078 0.000 1.053 109 Y CA -1.243 56.896 58.100 0.066 0.000 1.105 109 Y CB 1.317 39.803 38.460 0.043 0.000 1.258 109 Y HN -0.236 nan 8.280 nan 0.000 0.478 110 E N 0.773 121.106 120.200 0.220 0.000 2.317 110 E HA 0.501 4.857 4.350 0.010 0.000 0.270 110 E C -1.253 175.419 176.600 0.121 0.000 0.885 110 E CA -1.361 55.118 56.400 0.133 0.000 0.760 110 E CB 2.313 32.052 29.700 0.066 0.000 1.227 110 E HN 0.613 nan 8.360 nan 0.000 0.434 111 R N 2.578 123.089 120.500 0.017 0.000 2.543 111 R HA 0.405 4.751 4.340 0.010 0.000 0.277 111 R C -0.201 176.017 176.300 -0.136 0.000 1.074 111 R CA -0.153 55.854 56.100 -0.154 0.000 1.076 111 R CB 0.394 30.326 30.300 -0.613 0.000 0.993 111 R HN 0.693 nan 8.270 nan 0.000 0.459 112 I N -0.348 120.141 120.570 -0.134 0.000 2.994 112 I HA 0.419 4.595 4.170 0.010 0.000 0.306 112 I C -0.455 175.579 176.117 -0.137 0.000 1.195 112 I CA -1.172 60.069 61.300 -0.099 0.000 1.001 112 I CB 2.285 40.265 38.000 -0.033 0.000 1.244 112 I HN 0.690 nan 8.210 nan 0.000 0.437 113 S N 1.650 117.301 115.700 -0.082 0.000 2.614 113 S HA 0.242 4.718 4.470 0.010 0.000 0.265 113 S C 0.310 174.892 174.600 -0.031 0.000 1.303 113 S CA -0.332 57.842 58.200 -0.042 0.000 1.000 113 S CB 0.776 63.988 63.200 0.021 0.000 0.935 113 S HN 0.878 nan 8.310 nan 0.000 0.551 114 W N 0.688 121.982 121.300 -0.010 0.000 2.358 114 W HA -0.054 4.612 4.660 0.010 0.000 0.303 114 W C 2.247 178.731 176.519 -0.058 0.000 1.208 114 W CA 1.455 58.779 57.345 -0.035 0.000 1.274 114 W CB -0.385 29.048 29.460 -0.045 0.000 1.138 114 W HN 0.906 nan 8.180 nan 0.000 0.515 115 D N 0.089 120.612 120.400 0.205 0.000 2.104 115 D HA -0.269 4.377 4.640 0.010 0.000 0.194 115 D C 1.924 178.269 176.300 0.074 0.000 0.994 115 D CA 1.884 55.947 54.000 0.106 0.000 0.830 115 D CB -0.202 40.645 40.800 0.078 0.000 0.959 115 D HN 0.261 nan 8.370 nan 0.000 0.452 116 E N -0.692 119.545 120.200 0.061 0.000 2.107 116 E HA -0.105 4.251 4.350 0.010 0.000 0.191 116 E C 1.960 178.597 176.600 0.063 0.000 0.982 116 E CA 0.831 57.261 56.400 0.050 0.000 0.809 116 E CB -0.144 29.576 29.700 0.033 0.000 0.756 116 E HN 0.291 nan 8.360 nan 0.000 0.459 117 A N 0.769 123.616 122.820 0.046 0.000 1.858 117 A HA -0.207 4.119 4.320 0.010 0.000 0.216 117 A C 2.499 180.156 177.584 0.122 0.000 1.190 117 A CA 2.451 54.521 52.037 0.056 0.000 0.617 117 A CB -1.351 17.610 19.000 -0.065 0.000 0.827 117 A HN 0.524 nan 8.150 nan 0.000 0.443 118 T N -2.420 112.181 114.554 0.078 0.000 2.821 118 T HA -0.145 4.211 4.350 0.010 0.000 0.267 118 T C 1.402 176.185 174.700 0.138 0.000 1.046 118 T CA 1.551 63.654 62.100 0.005 0.000 1.139 118 T CB -0.477 68.184 68.868 -0.344 0.000 0.871 118 T HN 0.325 nan 8.240 nan 0.000 0.454 119 D N 1.331 121.791 120.400 0.099 0.000 2.117 119 D HA 0.030 4.676 4.640 0.010 0.000 0.197 119 D C 2.055 178.425 176.300 0.117 0.000 0.987 119 D CA 0.756 54.818 54.000 0.103 0.000 0.829 119 D CB -0.331 40.512 40.800 0.071 0.000 0.961 119 D HN 0.441 nan 8.370 nan 0.000 0.460 120 I N 0.184 120.827 120.570 0.121 0.000 2.226 120 I HA -0.223 3.953 4.170 0.010 0.000 0.245 120 I C 2.356 178.529 176.117 0.094 0.000 1.100 120 I CA 0.586 61.946 61.300 0.100 0.000 1.374 120 I CB -0.099 37.994 38.000 0.155 0.000 1.057 120 I HN -0.096 nan 8.210 nan 0.000 0.413 121 V N 0.331 120.393 119.914 0.247 0.000 2.358 121 V HA -0.216 3.910 4.120 0.010 0.000 0.246 121 V C 2.424 178.671 176.094 0.256 0.000 1.047 121 V CA 1.396 63.888 62.300 0.319 0.000 1.035 121 V CB -0.327 31.727 31.823 0.384 0.000 0.658 121 V HN 0.230 nan 8.190 nan 0.000 0.452 122 V N 0.384 120.489 119.914 0.317 0.000 2.407 122 V HA -0.254 3.871 4.120 0.010 0.000 0.248 122 V C 2.693 178.876 176.094 0.149 0.000 1.055 122 V CA 1.943 64.406 62.300 0.271 0.000 1.049 122 V CB -1.084 30.905 31.823 0.277 0.000 0.662 122 V HN 0.562 nan 8.190 nan 0.000 0.455 123 A N -0.541 122.335 122.820 0.094 0.000 1.902 123 A HA -0.188 4.137 4.320 0.010 0.000 0.217 123 A C 2.224 179.816 177.584 0.014 0.000 1.181 123 A CA 1.594 53.656 52.037 0.041 0.000 0.623 123 A CB -0.360 18.646 19.000 0.011 0.000 0.818 123 A HN 0.509 nan 8.150 nan 0.000 0.443 124 E N -0.036 120.137 120.200 -0.044 0.000 2.072 124 E HA -0.106 4.249 4.350 0.010 0.000 0.191 124 E C 2.017 178.677 176.600 0.099 0.000 0.985 124 E CA 0.881 57.244 56.400 -0.062 0.000 0.801 124 E CB -0.414 29.067 29.700 -0.365 0.000 0.750 124 E HN 0.718 nan 8.360 nan 0.000 0.452 125 I N 1.866 122.525 120.570 0.147 0.000 2.127 125 I HA -0.317 3.859 4.170 0.010 0.000 0.241 125 I C 1.972 178.160 176.117 0.119 0.000 1.075 125 I CA 1.133 62.542 61.300 0.182 0.000 1.334 125 I CB -0.352 37.773 38.000 0.208 0.000 1.040 125 I HN 0.051 nan 8.210 nan 0.000 0.405 126 N N 0.561 119.303 118.700 0.070 0.000 2.166 126 N HA -0.202 4.543 4.740 0.010 0.000 0.186 126 N C 1.847 177.355 175.510 -0.004 0.000 1.019 126 N CA 1.114 54.152 53.050 -0.019 0.000 0.856 126 N CB -0.505 37.967 38.487 -0.025 0.000 0.993 126 N HN 0.347 nan 8.380 nan 0.000 0.426 127 R N 0.955 121.494 120.500 0.065 0.000 2.073 127 R HA 0.020 4.365 4.340 0.010 0.000 0.234 127 R C 2.140 178.529 176.300 0.148 0.000 1.134 127 R CA 1.018 57.178 56.100 0.101 0.000 0.952 127 R CB -0.285 30.071 30.300 0.093 0.000 0.850 127 R HN 0.150 nan 8.270 nan 0.000 0.433 128 I N 0.865 121.552 120.570 0.196 0.000 2.226 128 I HA -0.257 3.919 4.170 0.010 0.000 0.245 128 I C 2.226 178.506 176.117 0.271 0.000 1.100 128 I CA 1.429 62.917 61.300 0.313 0.000 1.374 128 I CB -0.177 38.014 38.000 0.318 0.000 1.057 128 I HN 0.221 nan 8.210 nan 0.000 0.413 129 K N -0.320 120.185 120.400 0.175 0.000 2.097 129 K HA -0.170 4.156 4.320 0.010 0.000 0.206 129 K C 1.930 178.631 176.600 0.169 0.000 1.049 129 K CA 1.293 57.666 56.287 0.144 0.000 0.933 129 K CB -0.215 32.318 32.500 0.054 0.000 0.717 129 K HN 0.489 nan 8.250 nan 0.000 0.442 130 H N -1.228 117.879 119.070 0.061 0.000 2.535 130 H HA 0.079 4.641 4.556 0.010 0.000 0.273 130 H C 1.689 176.982 175.328 -0.058 0.000 0.983 130 H CA 0.372 56.427 56.048 0.012 0.000 1.238 130 H CB 0.459 30.228 29.762 0.012 0.000 1.412 130 H HN 0.230 nan 8.280 nan 0.000 0.562 131 A N -0.337 122.483 122.820 -0.001 0.000 2.035 131 A HA 0.033 4.358 4.320 0.010 0.000 0.208 131 A C 0.933 178.169 177.584 -0.580 0.000 1.206 131 A CA 0.424 52.248 52.037 -0.356 0.000 0.773 131 A CB 0.145 18.816 19.000 -0.549 0.000 0.878 131 A HN 0.309 nan 8.150 nan 0.000 0.469 132 Y N -1.333 119.039 120.300 0.121 0.000 2.441 132 Y HA 0.455 5.011 4.550 0.010 0.000 0.266 132 Y C 1.207 177.182 175.900 0.126 0.000 1.093 132 Y CA -0.096 58.072 58.100 0.115 0.000 1.246 132 Y CB 0.490 39.025 38.460 0.125 0.000 1.262 132 Y HN 0.510 nan 8.280 nan 0.000 0.518 133 G N 0.575 109.531 108.800 0.261 0.000 2.612 133 G HA2 -0.140 3.825 3.960 0.010 0.000 0.686 133 G HA3 -0.140 3.825 3.960 0.010 0.000 0.686 133 G C -2.401 172.639 174.900 0.233 0.000 1.274 133 G CA -0.682 44.549 45.100 0.219 0.000 0.849 133 G HN -0.085 nan 8.290 nan 0.000 0.595 134 P HA -0.101 nan 4.420 nan 0.000 0.217 134 P C 2.211 179.636 177.300 0.208 0.000 1.148 134 P CA 2.470 65.685 63.100 0.190 0.000 0.828 134 P CB -0.031 31.761 31.700 0.153 0.000 0.783 135 S N -0.628 115.207 115.700 0.225 0.000 2.442 135 S HA -0.078 4.398 4.470 0.010 0.000 0.236 135 S C 1.951 176.672 174.600 0.202 0.000 1.007 135 S CA 0.995 59.307 58.200 0.188 0.000 0.965 135 S CB -1.260 62.112 63.200 0.287 0.000 0.773 135 S HN 0.127 nan 8.310 nan 0.000 0.504 136 A N 0.911 123.869 122.820 0.230 0.000 2.209 136 A HA 0.389 4.715 4.320 0.010 0.000 0.212 136 A C 0.925 178.633 177.584 0.208 0.000 1.158 136 A CA 0.145 52.302 52.037 0.200 0.000 0.742 136 A CB -0.499 18.631 19.000 0.215 0.000 0.790 136 A HN 0.627 nan 8.150 nan 0.000 0.472 137 I N 1.272 121.991 120.570 0.249 0.000 2.291 137 I HA 0.228 4.404 4.170 0.010 0.000 0.290 137 I C -0.438 175.879 176.117 0.334 0.000 1.050 137 I CA -0.562 60.924 61.300 0.310 0.000 1.245 137 I CB 1.086 39.293 38.000 0.345 0.000 1.405 137 I HN 0.164 nan 8.210 nan 0.000 0.478 138 L N 6.562 127.966 121.223 0.301 0.000 2.350 138 L HA 0.583 4.929 4.340 0.010 0.000 0.275 138 L C -0.050 177.152 176.870 0.554 0.000 1.099 138 L CA 0.695 55.693 54.840 0.264 0.000 0.808 138 L CB 1.517 43.520 42.059 -0.094 0.000 1.149 138 L HN 0.590 nan 8.230 nan 0.000 0.442 139 S N 2.406 118.477 115.700 0.619 0.000 2.547 139 S HA 0.781 5.256 4.470 0.010 0.000 0.270 139 S C -1.160 173.866 174.600 0.711 0.000 1.150 139 S CA -0.257 58.383 58.200 0.733 0.000 0.850 139 S CB 1.446 64.971 63.200 0.541 0.000 1.118 139 S HN 0.970 nan 8.310 nan 0.000 0.461 140 T N 3.794 118.713 114.554 0.608 0.000 3.486 140 T HA 0.508 4.864 4.350 0.010 0.000 0.375 140 T C -2.956 171.874 174.700 0.217 0.000 1.459 140 T CA -0.723 61.621 62.100 0.407 0.000 1.151 140 T CB 1.622 70.667 68.868 0.295 0.000 1.336 140 T HN 0.445 nan 8.240 nan 0.000 0.477 141 P HA 0.636 nan 4.420 nan 0.000 0.333 141 P C -0.347 176.999 177.300 0.078 0.000 1.370 141 P CA -0.228 62.825 63.100 -0.078 0.000 0.851 141 P CB 0.932 32.249 31.700 -0.638 0.000 2.082 142 S N -2.750 112.976 115.700 0.044 0.000 2.794 142 S HA 0.354 4.830 4.470 0.010 0.000 0.299 142 S C 1.389 175.934 174.600 -0.092 0.000 1.179 142 S CA -0.326 57.837 58.200 -0.063 0.000 0.838 142 S CB 0.622 63.787 63.200 -0.060 0.000 1.206 142 S HN 0.252 nan 8.310 nan 0.000 0.523 143 S N 1.034 116.584 115.700 -0.250 0.000 2.365 143 S HA -0.055 4.421 4.470 0.010 0.000 0.225 143 S C 0.563 174.977 174.600 -0.310 0.000 1.039 143 S CA 1.298 59.383 58.200 -0.191 0.000 1.033 143 S CB -0.424 62.660 63.200 -0.194 0.000 0.887 143 S HN 0.618 nan 8.310 nan 0.000 0.447 144 H N -0.520 118.659 119.070 0.183 0.000 2.615 144 H HA 0.563 5.125 4.556 0.010 0.000 0.346 144 H C -0.148 175.306 175.328 0.211 0.000 1.200 144 H CA -0.298 55.925 56.048 0.291 0.000 1.264 144 H CB 1.241 31.222 29.762 0.365 0.000 1.699 144 H HN 0.259 nan 8.280 nan 0.000 0.567 145 H N 0.577 119.748 119.070 0.168 0.000 3.014 145 H HA 0.103 4.665 4.556 0.010 0.000 0.337 145 H C -0.604 174.811 175.328 0.146 0.000 1.320 145 H CA -0.655 55.362 56.048 -0.052 0.000 1.128 145 H CB 1.643 30.980 29.762 -0.709 0.000 1.862 145 H HN 0.379 nan 8.280 nan 0.000 0.536 146 M N 1.658 121.249 119.600 -0.014 0.000 2.250 146 M HA -0.117 4.369 4.480 0.010 0.000 0.337 146 M C 0.743 177.340 176.300 0.495 0.000 1.161 146 M CA 0.530 55.977 55.300 0.244 0.000 1.088 146 M CB -0.244 32.417 32.600 0.102 0.000 1.639 146 M HN 0.421 nan 8.290 nan 0.000 0.447 147 W N 2.280 123.706 121.300 0.210 0.000 2.170 147 W HA 0.349 5.015 4.660 0.010 0.000 0.342 147 W C 0.249 176.886 176.519 0.198 0.000 1.294 147 W CA 0.654 58.120 57.345 0.201 0.000 1.246 147 W CB 1.008 30.504 29.460 0.061 0.000 1.156 147 W HN 0.763 nan 8.180 nan 0.000 0.572 148 G N 3.711 112.363 108.800 -0.247 0.000 2.693 148 G HA2 -0.208 3.758 3.960 0.010 0.000 0.290 148 G HA3 -0.208 3.758 3.960 0.010 0.000 0.290 148 G C -0.074 174.739 174.900 -0.145 0.000 1.378 148 G CA -0.679 44.349 45.100 -0.120 0.000 1.120 148 G HN 0.505 nan 8.290 nan 0.000 0.609 149 N N 0.462 119.005 118.700 -0.262 0.000 2.084 149 N HA -0.117 4.629 4.740 0.010 0.000 0.190 149 N C 2.578 177.971 175.510 -0.196 0.000 1.030 149 N CA 1.695 54.580 53.050 -0.274 0.000 0.849 149 N CB -0.074 38.181 38.487 -0.386 0.000 1.012 149 N HN 0.472 nan 8.380 nan 0.000 0.423 150 V N -0.060 119.697 119.914 -0.262 0.000 2.427 150 V HA -0.062 4.064 4.120 0.010 0.000 0.248 150 V C 2.092 178.177 176.094 -0.015 0.000 1.051 150 V CA 1.896 64.101 62.300 -0.158 0.000 1.048 150 V CB -0.933 30.792 31.823 -0.163 0.000 0.666 150 V HN 0.412 nan 8.190 nan 0.000 0.456 151 G N -2.483 106.349 108.800 0.053 0.000 2.880 151 G HA2 -0.054 3.912 3.960 0.010 0.000 0.209 151 G HA3 -0.054 3.912 3.960 0.010 0.000 0.209 151 G C 0.427 175.385 174.900 0.096 0.000 1.157 151 G CA -0.239 44.953 45.100 0.155 0.000 0.779 151 G HN 0.426 nan 8.290 nan 0.000 0.539 152 Y N 1.773 121.973 120.300 -0.167 0.000 2.652 152 Y HA 0.050 4.606 4.550 0.010 0.000 0.344 152 Y C 2.399 178.036 175.900 -0.438 0.000 1.254 152 Y CA 0.071 57.880 58.100 -0.486 0.000 1.480 152 Y CB 0.792 39.073 38.460 -0.297 0.000 1.345 152 Y HN 0.224 nan 8.280 nan 0.000 0.617 153 R N 0.869 120.850 120.500 -0.866 0.000 2.127 153 R HA -0.221 4.124 4.340 0.010 0.000 0.238 153 R C 0.994 177.012 176.300 -0.469 0.000 1.134 153 R CA 2.291 57.996 56.100 -0.659 0.000 0.975 153 R CB -0.775 28.976 30.300 -0.916 0.000 0.865 153 R HN 0.771 nan 8.270 nan 0.000 0.447 154 H N 0.005 118.999 119.070 -0.127 0.000 2.546 154 H HA 0.072 4.634 4.556 0.010 0.000 0.277 154 H C 1.891 177.321 175.328 0.170 0.000 1.004 154 H CA 1.303 57.370 56.048 0.031 0.000 1.231 154 H CB 0.329 30.261 29.762 0.284 0.000 1.382 154 H HN 0.315 nan 8.280 nan 0.000 0.580 155 S N -1.349 114.481 115.700 0.217 0.000 2.826 155 S HA -0.026 4.450 4.470 0.010 0.000 0.193 155 S C 2.092 176.781 174.600 0.148 0.000 0.838 155 S CA 0.693 59.007 58.200 0.189 0.000 0.844 155 S CB -0.315 62.972 63.200 0.145 0.000 0.816 155 S HN 0.311 nan 8.310 nan 0.000 0.626 156 T N 1.119 115.768 114.554 0.158 0.000 2.737 156 T HA -0.033 4.323 4.350 0.010 0.000 0.265 156 T C 1.556 176.418 174.700 0.271 0.000 1.038 156 T CA 1.690 63.966 62.100 0.293 0.000 1.144 156 T CB -0.634 68.494 68.868 0.433 0.000 0.866 156 T HN 0.515 nan 8.240 nan 0.000 0.434 157 Y N 0.997 121.295 120.300 -0.003 0.000 2.097 157 Y HA -0.171 4.385 4.550 0.010 0.000 0.282 157 Y C 1.956 177.692 175.900 -0.273 0.000 1.152 157 Y CA 1.330 59.276 58.100 -0.257 0.000 1.136 157 Y CB -0.684 37.415 38.460 -0.601 0.000 0.975 157 Y HN 0.269 nan 8.280 nan 0.000 0.498 158 F N -0.075 119.774 119.950 -0.169 0.000 2.134 158 F HA -0.213 4.319 4.527 0.010 0.000 0.299 158 F C 2.805 178.464 175.800 -0.234 0.000 1.097 158 F CA 1.059 58.894 58.000 -0.276 0.000 1.264 158 F CB -0.319 38.630 39.000 -0.085 0.000 1.001 158 F HN -0.015 nan 8.300 nan 0.000 0.479 159 R N 0.090 120.669 120.500 0.131 0.000 2.091 159 R HA -0.248 4.098 4.340 0.010 0.000 0.238 159 R C 2.182 178.569 176.300 0.145 0.000 1.136 159 R CA 1.919 58.106 56.100 0.145 0.000 0.959 159 R CB -0.526 29.886 30.300 0.186 0.000 0.856 159 R HN 0.327 nan 8.270 nan 0.000 0.437 160 F N 0.332 120.195 119.950 -0.146 0.000 2.118 160 F HA -0.081 4.452 4.527 0.010 0.000 0.293 160 F C 2.071 177.472 175.800 -0.665 0.000 1.102 160 F CA 1.051 58.726 58.000 -0.542 0.000 1.247 160 F CB -0.094 38.169 39.000 -1.230 0.000 1.017 160 F HN -0.077 nan 8.300 nan 0.000 0.475 161 M N 0.692 119.732 119.600 -0.933 0.000 2.149 161 M HA -0.236 4.250 4.480 0.010 0.000 0.261 161 M C 1.738 177.591 176.300 -0.745 0.000 1.064 161 M CA 1.542 56.114 55.300 -1.213 0.000 1.102 161 M CB -1.851 29.591 32.600 -1.930 0.000 1.369 161 M HN 0.349 nan 8.290 nan 0.000 0.408 162 N N -0.292 118.169 118.700 -0.397 0.000 2.309 162 N HA -0.076 4.670 4.740 0.010 0.000 0.182 162 N C 1.511 176.926 175.510 -0.159 0.000 1.018 162 N CA 0.833 53.815 53.050 -0.114 0.000 0.876 162 N CB -0.030 38.395 38.487 -0.102 0.000 0.972 162 N HN 0.368 nan 8.380 nan 0.000 0.434 163 M N -0.450 118.971 119.600 -0.298 0.000 2.502 163 M HA 0.117 4.603 4.480 0.010 0.000 0.243 163 M C 1.673 177.764 176.300 -0.348 0.000 1.130 163 M CA 0.331 55.474 55.300 -0.261 0.000 1.055 163 M CB 0.412 32.876 32.600 -0.226 0.000 1.457 163 M HN 0.222 nan 8.290 nan 0.000 0.488 164 M N -0.725 118.579 119.600 -0.493 0.000 2.940 164 M HA 0.251 4.736 4.480 0.010 0.000 0.248 164 M C 1.094 177.314 176.300 -0.135 0.000 1.379 164 M CA 1.216 56.262 55.300 -0.423 0.000 1.262 164 M CB -0.062 32.064 32.600 -0.789 0.000 1.201 164 M HN 0.159 nan 8.290 nan 0.000 0.553 165 G N -0.313 108.468 108.800 -0.031 0.000 3.407 165 G HA2 0.569 4.535 3.960 0.010 0.000 0.187 165 G HA3 0.569 4.535 3.960 0.010 0.000 0.187 165 G C -0.909 174.169 174.900 0.297 0.000 1.262 165 G CA -0.069 45.156 45.100 0.208 0.000 0.808 165 G HN 0.523 nan 8.290 nan 0.000 0.687 166 F N -2.913 117.018 119.950 -0.031 0.000 2.878 166 F HA 0.593 5.126 4.527 0.010 0.000 0.322 166 F C -1.215 174.617 175.800 0.053 0.000 1.154 166 F CA -1.138 56.878 58.000 0.027 0.000 0.896 166 F CB 1.223 40.223 39.000 0.000 0.000 1.313 166 F HN 0.379 nan 8.300 nan 0.000 0.451 167 T N 2.177 116.718 114.554 -0.022 0.000 2.743 167 T HA 0.278 4.633 4.350 0.010 0.000 0.292 167 T C -1.472 173.219 174.700 -0.014 0.000 0.972 167 T CA -0.173 61.851 62.100 -0.126 0.000 0.967 167 T CB 0.201 69.078 68.868 0.016 0.000 0.926 167 T HN 0.547 nan 8.240 nan 0.000 0.459 168 Y N 3.032 123.130 120.300 -0.336 0.000 2.308 168 Y HA 0.514 5.070 4.550 0.010 0.000 0.329 168 Y C 0.123 176.055 175.900 0.054 0.000 1.111 168 Y CA -1.799 56.284 58.100 -0.027 0.000 1.179 168 Y CB 0.679 39.071 38.460 -0.114 0.000 1.201 168 Y HN 0.673 nan 8.280 nan 0.000 0.483 169 A N 6.022 128.669 122.820 -0.289 0.000 2.807 169 A HA 0.166 4.492 4.320 0.010 0.000 0.307 169 A C -0.223 177.002 177.584 -0.599 0.000 1.532 169 A CA -0.575 51.277 52.037 -0.308 0.000 1.215 169 A CB -0.812 18.096 19.000 -0.153 0.000 1.127 169 A HN 0.762 nan 8.150 nan 0.000 0.543 170 D N 1.627 121.786 120.400 -0.401 0.000 2.488 170 D HA 0.020 4.666 4.640 0.010 0.000 0.238 170 D C 0.022 176.261 176.300 -0.102 0.000 1.138 170 D CA 0.607 54.404 54.000 -0.339 0.000 0.873 170 D CB 0.389 41.156 40.800 -0.055 0.000 1.183 170 D HN 0.532 nan 8.370 nan 0.000 0.458 171 H N 2.562 121.547 119.070 -0.141 0.000 2.722 171 H HA 0.085 4.647 4.556 0.010 0.000 0.328 171 H C 0.626 176.080 175.328 0.210 0.000 1.067 171 H CA -0.404 55.643 56.048 -0.002 0.000 1.447 171 H CB 0.234 30.004 29.762 0.014 0.000 1.469 171 H HN 0.382 nan 8.280 nan 0.000 0.544 172 N N 4.296 123.207 118.700 0.350 0.000 2.482 172 N HA 0.032 4.778 4.740 0.010 0.000 0.260 172 N C -2.500 173.274 175.510 0.440 0.000 1.236 172 N CA -1.530 51.744 53.050 0.373 0.000 0.938 172 N CB 0.785 39.456 38.487 0.307 0.000 1.128 172 N HN 0.308 nan 8.380 nan 0.000 0.448 173 P HA 0.051 nan 4.420 nan 0.000 0.226 173 P C -0.151 177.296 177.300 0.246 0.000 1.783 173 P CA -0.226 62.818 63.100 -0.094 0.000 0.980 173 P CB -0.266 31.011 31.700 -0.705 0.000 1.967 174 D N 0.307 120.860 120.400 0.254 0.000 2.160 174 D HA -0.251 4.395 4.640 0.010 0.000 0.189 174 D C 1.528 177.843 176.300 0.026 0.000 1.003 174 D CA 1.794 55.879 54.000 0.142 0.000 0.846 174 D CB -1.375 39.461 40.800 0.060 0.000 0.949 174 D HN 0.122 nan 8.370 nan 0.000 0.446 175 S N -0.891 114.683 115.700 -0.210 0.000 2.383 175 S HA -0.128 4.348 4.470 0.010 0.000 0.229 175 S C 1.519 175.712 174.600 -0.678 0.000 1.030 175 S CA 1.234 58.888 58.200 -0.910 0.000 1.002 175 S CB -0.427 61.597 63.200 -1.959 0.000 0.829 175 S HN 0.476 nan 8.310 nan 0.000 0.467 176 W N 1.333 122.618 121.300 -0.024 0.000 3.177 176 W HA 0.208 4.874 4.660 0.009 0.000 0.309 176 W C 1.352 178.081 176.519 0.350 0.000 1.224 176 W CA -0.471 57.049 57.345 0.292 0.000 1.718 176 W CB -0.329 29.256 29.460 0.207 0.000 1.078 176 W HN 0.244 nan 8.180 nan 0.000 0.618 177 E N 0.870 121.359 120.200 0.482 0.000 2.504 177 E HA -0.305 4.051 4.350 0.010 0.000 0.252 177 E C 2.170 179.097 176.600 0.546 0.000 1.018 177 E CA 2.476 59.196 56.400 0.533 0.000 1.151 177 E CB -1.434 28.502 29.700 0.394 0.000 1.081 177 E HN 0.324 nan 8.360 nan 0.000 0.509 178 G N -0.394 108.612 108.800 0.343 0.000 2.442 178 G HA2 -0.230 3.736 3.960 0.010 0.000 0.219 178 G HA3 -0.230 3.736 3.960 0.010 0.000 0.219 178 G C 1.400 176.327 174.900 0.046 0.000 1.141 178 G CA 1.036 46.218 45.100 0.136 0.000 0.763 178 G HN 0.315 nan 8.290 nan 0.000 0.554 179 W N -0.686 120.753 121.300 0.233 0.000 2.453 179 W HA 0.111 4.777 4.660 0.009 0.000 0.289 179 W C 2.437 179.032 176.519 0.127 0.000 1.215 179 W CA 0.766 58.203 57.345 0.153 0.000 1.297 179 W CB -0.342 29.264 29.460 0.243 0.000 1.113 179 W HN 0.233 nan 8.180 nan 0.000 0.551 180 H N -1.181 118.050 119.070 0.267 0.000 2.284 180 H HA -0.153 4.408 4.556 0.010 0.000 0.304 180 H C 1.354 176.581 175.328 -0.169 0.000 1.069 180 H CA 2.077 58.078 56.048 -0.078 0.000 1.327 180 H CB -0.837 28.753 29.762 -0.287 0.000 1.387 180 H HN 0.189 nan 8.280 nan 0.000 0.498 181 W N 0.269 121.769 121.300 0.334 0.000 2.678 181 W HA 0.167 4.833 4.660 0.009 0.000 0.256 181 W C 2.338 179.001 176.519 0.239 0.000 1.280 181 W CA 0.628 58.138 57.345 0.275 0.000 1.345 181 W CB 0.157 29.796 29.460 0.298 0.000 1.118 181 W HN 0.315 nan 8.180 nan 0.000 0.629 182 G N -0.982 108.008 108.800 0.316 0.000 2.868 182 G HA2 0.104 4.070 3.960 0.010 0.000 0.201 182 G HA3 0.104 4.070 3.960 0.010 0.000 0.201 182 G C 1.609 176.531 174.900 0.036 0.000 1.130 182 G CA 0.383 45.604 45.100 0.201 0.000 0.777 182 G HN 0.184 nan 8.290 nan 0.000 0.680 183 G N 1.101 109.848 108.800 -0.088 0.000 2.442 183 G HA2 -0.252 3.714 3.960 0.010 0.000 0.219 183 G HA3 -0.252 3.714 3.960 0.010 0.000 0.219 183 G C 1.777 176.667 174.900 -0.017 0.000 1.141 183 G CA 1.262 46.247 45.100 -0.192 0.000 0.763 183 G HN 0.343 nan 8.290 nan 0.000 0.554 184 M N -0.037 119.569 119.600 0.010 0.000 2.106 184 M HA -0.153 4.333 4.480 0.010 0.000 0.259 184 M C 2.332 178.546 176.300 -0.144 0.000 1.068 184 M CA 1.469 56.719 55.300 -0.083 0.000 1.100 184 M CB -0.272 32.087 32.600 -0.402 0.000 1.351 184 M HN 0.324 nan 8.290 nan 0.000 0.404 185 H N -1.226 117.844 119.070 0.000 0.000 2.495 185 H HA -0.101 4.461 4.556 0.009 0.000 0.287 185 H C 1.900 177.230 175.328 0.003 0.000 1.033 185 H CA 1.604 57.650 56.048 -0.003 0.000 1.307 185 H CB -0.304 29.456 29.762 -0.005 0.000 1.401 185 H HN 0.535 nan 8.280 nan 0.000 0.555 186 M N -0.017 119.613 119.600 0.049 0.000 2.357 186 M HA -0.054 4.432 4.480 0.010 0.000 0.266 186 M C 0.925 177.266 176.300 0.069 0.000 1.095 186 M CA 1.074 56.342 55.300 -0.054 0.000 1.156 186 M CB 0.429 32.842 32.600 -0.311 0.000 1.365 186 M HN 0.300 nan 8.290 nan 0.000 0.447 187 W N -0.336 120.912 121.300 -0.086 0.000 2.055 187 W HA 0.616 5.281 4.660 0.009 0.000 0.293 187 W C 0.246 176.695 176.519 -0.117 0.000 0.886 187 W CA -0.278 57.014 57.345 -0.088 0.000 1.384 187 W CB -1.186 28.251 29.460 -0.039 0.000 1.068 187 W HN 0.439 nan 8.180 nan 0.000 0.513 188 G N 2.064 110.979 108.800 0.191 0.000 2.527 188 G HA2 -0.330 3.636 3.960 0.010 0.000 0.262 188 G HA3 -0.330 3.636 3.960 0.010 0.000 0.262 188 G C 0.346 175.096 174.900 -0.249 0.000 1.153 188 G CA 0.687 45.728 45.100 -0.097 0.000 0.954 188 G HN 0.578 nan 8.290 nan 0.000 0.552 189 F N 0.732 120.213 119.950 -0.782 0.000 3.091 189 F HA -0.236 4.297 4.527 0.009 0.000 0.288 189 F C 2.289 177.368 175.800 -1.201 0.000 0.907 189 F CA 1.666 58.721 58.000 -1.574 0.000 1.028 189 F CB -1.824 36.488 39.000 -1.147 0.000 1.022 189 F HN 1.298 nan 8.300 nan 0.000 0.665 190 S N -0.203 115.143 115.700 -0.591 0.000 2.383 190 S HA -0.263 4.213 4.470 0.010 0.000 0.229 190 S C 1.630 176.104 174.600 -0.209 0.000 1.030 190 S CA 1.420 59.444 58.200 -0.294 0.000 1.002 190 S CB -0.929 62.192 63.200 -0.131 0.000 0.829 190 S HN 0.731 nan 8.310 nan 0.000 0.467 191 W N 1.501 122.790 121.300 -0.018 0.000 2.538 191 W HA 0.233 4.899 4.660 0.009 0.000 0.254 191 W C 1.778 178.294 176.519 -0.006 0.000 1.249 191 W CA 0.268 57.628 57.345 0.025 0.000 1.253 191 W CB -0.301 29.206 29.460 0.079 0.000 1.130 191 W HN 0.115 nan 8.180 nan 0.000 0.618 192 R N 0.737 120.890 120.500 -0.579 0.000 2.509 192 R HA 0.270 4.616 4.340 0.010 0.000 0.300 192 R C 0.586 176.672 176.300 -0.356 0.000 0.985 192 R CA -0.131 55.735 56.100 -0.391 0.000 1.092 192 R CB -0.151 29.845 30.300 -0.506 0.000 1.237 192 R HN 0.201 nan 8.270 nan 0.000 0.546 193 L N 0.137 121.116 121.223 -0.408 0.000 3.843 193 L HA -0.312 4.034 4.340 0.010 0.000 0.411 193 L C 0.805 177.598 176.870 -0.129 0.000 1.205 193 L CA 0.750 55.332 54.840 -0.431 0.000 0.945 193 L CB -1.832 39.568 42.059 -1.097 0.000 1.929 193 L HN 0.645 nan 8.230 nan 0.000 0.934 194 G N -2.329 106.415 108.800 -0.093 0.000 2.232 194 G HA2 -0.249 3.716 3.960 0.010 0.000 0.226 194 G HA3 -0.249 3.716 3.960 0.010 0.000 0.226 194 G C 0.257 175.307 174.900 0.250 0.000 0.996 194 G CA 0.218 45.450 45.100 0.219 0.000 0.626 194 G HN 0.376 nan 8.290 nan 0.000 0.509 195 N N 2.325 120.953 118.700 -0.119 0.000 2.503 195 N HA 0.510 5.256 4.740 0.010 0.000 0.267 195 N C -2.192 172.764 175.510 -0.923 0.000 1.214 195 N CA -1.102 51.651 53.050 -0.496 0.000 0.959 195 N CB 1.332 39.516 38.487 -0.504 0.000 1.142 195 N HN 0.276 nan 8.380 nan 0.000 0.455 196 P HA 0.167 nan 4.420 nan 0.000 0.281 196 P C -0.600 176.141 177.300 -0.932 0.000 1.264 196 P CA -0.454 61.688 63.100 -1.597 0.000 0.824 196 P CB 1.060 32.187 31.700 -0.956 0.000 1.092 197 E N 0.976 120.773 120.200 -0.671 0.000 2.392 197 E HA 0.103 4.459 4.350 0.010 0.000 0.256 197 E C 0.126 176.568 176.600 -0.263 0.000 1.145 197 E CA -0.523 55.728 56.400 -0.249 0.000 0.929 197 E CB 0.288 30.145 29.700 0.262 0.000 0.998 197 E HN 0.296 nan 8.360 nan 0.000 0.442 198 Q N 0.675 120.252 119.800 -0.371 0.000 2.073 198 Q HA 0.083 4.429 4.340 0.010 0.000 0.215 198 Q C -0.898 174.979 176.000 -0.205 0.000 0.776 198 Q CA -0.293 55.367 55.803 -0.238 0.000 1.008 198 Q CB 0.298 28.900 28.738 -0.226 0.000 1.196 198 Q HN 0.561 nan 8.270 nan 0.000 0.458 199 Y N 2.266 122.497 120.300 -0.115 0.000 2.904 199 Y HA -0.175 4.380 4.550 0.009 0.000 0.336 199 Y C 1.028 176.940 175.900 0.020 0.000 1.263 199 Y CA 0.674 58.715 58.100 -0.098 0.000 1.547 199 Y CB 0.194 38.578 38.460 -0.128 0.000 1.272 199 Y HN 0.164 nan 8.280 nan 0.000 0.596 200 D N 1.514 122.085 120.400 0.285 0.000 2.860 200 D HA -0.263 4.383 4.640 0.010 0.000 0.229 200 D C 0.870 177.107 176.300 -0.105 0.000 1.169 200 D CA 0.883 54.950 54.000 0.110 0.000 0.737 200 D CB -0.849 40.047 40.800 0.159 0.000 1.080 200 D HN 0.650 nan 8.370 nan 0.000 0.424 201 L N -0.521 120.546 121.223 -0.260 0.000 2.313 201 L HA -0.079 4.267 4.340 0.010 0.000 0.214 201 L C 2.427 178.677 176.870 -1.034 0.000 1.119 201 L CA 0.160 54.601 54.840 -0.665 0.000 0.809 201 L CB -0.100 41.372 42.059 -0.977 0.000 0.933 201 L HN 0.140 nan 8.230 nan 0.000 0.449 202 L N 0.528 121.392 121.223 -0.599 0.000 1.994 202 L HA -0.252 4.094 4.340 0.010 0.000 0.208 202 L C 2.464 179.122 176.870 -0.354 0.000 1.071 202 L CA 2.110 56.719 54.840 -0.385 0.000 0.745 202 L CB -0.542 41.470 42.059 -0.079 0.000 0.892 202 L HN 0.320 nan 8.230 nan 0.000 0.431 203 E N -1.015 119.024 120.200 -0.269 0.000 2.110 203 E HA -0.301 4.055 4.350 0.010 0.000 0.193 203 E C 1.869 178.347 176.600 -0.203 0.000 0.988 203 E CA 1.527 57.815 56.400 -0.187 0.000 0.804 203 E CB -0.225 29.401 29.700 -0.123 0.000 0.745 203 E HN 0.678 nan 8.360 nan 0.000 0.458 204 D N -0.702 119.559 120.400 -0.233 0.000 2.117 204 D HA -0.102 4.544 4.640 0.010 0.000 0.197 204 D C 1.908 178.109 176.300 -0.165 0.000 0.987 204 D CA 1.735 55.672 54.000 -0.104 0.000 0.829 204 D CB -0.436 40.325 40.800 -0.065 0.000 0.961 204 D HN 0.297 nan 8.370 nan 0.000 0.460 205 G N 0.089 108.555 108.800 -0.557 0.000 2.402 205 G HA2 -0.178 3.788 3.960 0.010 0.000 0.216 205 G HA3 -0.178 3.788 3.960 0.010 0.000 0.216 205 G C 1.688 176.476 174.900 -0.187 0.000 1.162 205 G CA 0.403 45.149 45.100 -0.589 0.000 0.777 205 G HN 0.314 nan 8.290 nan 0.000 0.539 206 L N -0.242 120.868 121.223 -0.188 0.000 2.131 206 L HA -0.029 4.317 4.340 0.010 0.000 0.210 206 L C 2.904 179.687 176.870 -0.144 0.000 1.092 206 L CA 1.096 55.834 54.840 -0.170 0.000 0.759 206 L CB -0.171 41.709 42.059 -0.299 0.000 0.903 206 L HN 0.191 nan 8.230 nan 0.000 0.435 207 K N -1.424 118.844 120.400 -0.220 0.000 2.137 207 K HA -0.024 4.302 4.320 0.010 0.000 0.202 207 K C 1.636 177.955 176.600 -0.469 0.000 1.052 207 K CA 0.767 56.822 56.287 -0.388 0.000 0.961 207 K CB 0.171 32.293 32.500 -0.631 0.000 0.741 207 K HN 0.398 nan 8.250 nan 0.000 0.452 208 H N -1.154 117.964 119.070 0.080 0.000 3.058 208 H HA 0.269 4.831 4.556 0.010 0.000 0.258 208 H C 0.247 175.702 175.328 0.213 0.000 1.015 208 H CA -0.110 56.020 56.048 0.137 0.000 1.210 208 H CB 0.307 30.159 29.762 0.150 0.000 1.481 208 H HN 0.023 nan 8.280 nan 0.000 0.492 209 A N 1.633 124.655 122.820 0.337 0.000 2.540 209 A HA 0.046 4.372 4.320 0.010 0.000 0.239 209 A C 0.794 178.522 177.584 0.241 0.000 1.061 209 A CA 0.400 52.663 52.037 0.376 0.000 0.758 209 A CB 0.389 19.526 19.000 0.229 0.000 0.991 209 A HN 0.470 nan 8.150 nan 0.000 0.502 210 E N 0.729 121.064 120.200 0.225 0.000 2.441 210 E HA 0.250 4.606 4.350 0.010 0.000 0.212 210 E C -0.016 176.656 176.600 0.119 0.000 0.840 210 E CA 0.206 56.691 56.400 0.142 0.000 1.143 210 E CB 0.593 30.364 29.700 0.118 0.000 1.153 210 E HN 0.795 nan 8.360 nan 0.000 0.539 211 M N 1.110 120.794 119.600 0.140 0.000 2.465 211 M HA 0.430 4.916 4.480 0.010 0.000 0.284 211 M C -2.181 174.153 176.300 0.057 0.000 1.212 211 M CA -0.428 54.925 55.300 0.088 0.000 0.910 211 M CB 2.334 34.945 32.600 0.018 0.000 1.725 211 M HN -0.131 nan 8.290 nan 0.000 0.477 212 I N 3.845 124.418 120.570 0.005 0.000 2.499 212 I HA 0.449 4.625 4.170 0.010 0.000 0.288 212 I C -1.108 174.712 176.117 -0.496 0.000 1.048 212 I CA -1.027 60.104 61.300 -0.282 0.000 1.062 212 I CB 2.263 39.989 38.000 -0.457 0.000 1.238 212 I HN 0.367 nan 8.210 nan 0.000 0.426 213 V N 6.531 126.083 119.914 -0.604 0.000 2.311 213 V HA 0.311 4.437 4.120 0.010 0.000 0.275 213 V C -0.453 175.351 176.094 -0.484 0.000 1.022 213 V CA -0.395 61.599 62.300 -0.509 0.000 0.830 213 V CB 0.580 32.069 31.823 -0.557 0.000 1.012 213 V HN 0.371 nan 8.190 nan 0.000 0.452 214 F N 4.484 124.171 119.950 -0.437 0.000 2.404 214 F HA 0.323 4.856 4.527 0.010 0.000 0.359 214 F C 0.106 175.903 175.800 -0.005 0.000 1.134 214 F CA -0.199 57.592 58.000 -0.349 0.000 1.160 214 F CB 0.624 39.090 39.000 -0.890 0.000 1.186 214 F HN 0.495 nan 8.300 nan 0.000 0.526 215 W N 4.163 125.587 121.300 0.206 0.000 2.318 215 W HA 0.288 4.953 4.660 0.008 0.000 0.315 215 W C 0.586 177.346 176.519 0.401 0.000 1.033 215 W CA -1.318 56.241 57.345 0.357 0.000 1.275 215 W CB 1.448 31.198 29.460 0.484 0.000 1.250 215 W HN 0.521 nan 8.180 nan 0.000 0.421 216 S N 3.593 119.651 115.700 0.595 0.000 3.682 216 S HA -0.223 4.253 4.470 0.010 0.000 0.354 216 S C -0.341 174.441 174.600 0.303 0.000 1.034 216 S CA 1.418 59.803 58.200 0.309 0.000 1.084 216 S CB -1.238 61.933 63.200 -0.049 0.000 0.903 216 S HN 0.570 nan 8.310 nan 0.000 0.470 217 S N 0.852 116.752 115.700 0.334 0.000 2.647 217 S HA 0.570 5.046 4.470 0.010 0.000 0.300 217 S C -1.357 173.373 174.600 0.217 0.000 1.129 217 S CA -0.459 57.910 58.200 0.282 0.000 1.029 217 S CB 1.670 65.086 63.200 0.360 0.000 1.007 217 S HN 0.416 nan 8.310 nan 0.000 0.484 218 D N 5.366 125.837 120.400 0.118 0.000 2.513 218 D HA 0.410 5.055 4.640 0.010 0.000 0.295 218 D C -1.941 174.358 176.300 -0.001 0.000 1.202 218 D CA -2.034 51.994 54.000 0.046 0.000 0.849 218 D CB 1.417 42.252 40.800 0.058 0.000 1.116 218 D HN 0.218 nan 8.370 nan 0.000 0.502 219 P HA -0.170 nan 4.420 nan 0.000 0.216 219 P C 1.278 178.548 177.300 -0.051 0.000 1.154 219 P CA 1.058 64.118 63.100 -0.067 0.000 0.865 219 P CB 0.495 32.119 31.700 -0.127 0.000 0.789 220 E N -0.980 119.200 120.200 -0.034 0.000 2.051 220 E HA -0.126 4.230 4.350 0.010 0.000 0.192 220 E C 2.034 178.681 176.600 0.077 0.000 0.991 220 E CA 1.509 57.951 56.400 0.069 0.000 0.799 220 E CB -1.296 28.430 29.700 0.043 0.000 0.748 220 E HN 0.272 nan 8.360 nan 0.000 0.449 221 T N 1.983 116.551 114.554 0.023 0.000 2.668 221 T HA -0.052 4.304 4.350 0.010 0.000 0.262 221 T C 1.595 176.239 174.700 -0.093 0.000 1.045 221 T CA 1.106 63.187 62.100 -0.031 0.000 1.152 221 T CB -0.123 68.771 68.868 0.042 0.000 0.864 221 T HN 0.128 nan 8.240 nan 0.000 0.419 222 N N 1.075 119.731 118.700 -0.073 0.000 2.376 222 N HA -0.035 4.710 4.740 0.010 0.000 0.177 222 N C 1.249 176.697 175.510 -0.103 0.000 1.024 222 N CA 1.066 54.060 53.050 -0.093 0.000 0.893 222 N CB -0.025 38.415 38.487 -0.079 0.000 0.980 222 N HN 0.534 nan 8.380 nan 0.000 0.439 223 S N -1.149 114.486 115.700 -0.109 0.000 3.445 223 S HA -0.241 4.235 4.470 0.010 0.000 0.319 223 S C 1.135 175.676 174.600 -0.097 0.000 1.209 223 S CA 1.938 60.063 58.200 -0.124 0.000 0.934 223 S CB -2.024 61.059 63.200 -0.195 0.000 0.999 223 S HN 0.779 nan 8.310 nan 0.000 0.582 224 G N 1.107 109.868 108.800 -0.064 0.000 5.347 224 G HA2 -0.270 3.696 3.960 0.010 0.000 0.299 224 G HA3 -0.270 3.696 3.960 0.010 0.000 0.299 224 G C 0.053 174.969 174.900 0.027 0.000 1.492 224 G CA 0.207 45.274 45.100 -0.056 0.000 0.991 224 G HN 1.971 nan 8.290 nan 0.000 0.749 225 I N -1.744 118.796 120.570 -0.050 0.000 2.728 225 I HA 0.368 4.543 4.170 0.010 0.000 0.286 225 I C 0.436 176.472 176.117 -0.135 0.000 1.623 225 I CA -0.172 61.021 61.300 -0.179 0.000 1.048 225 I CB 0.485 38.374 38.000 -0.185 0.000 1.474 225 I HN 1.155 nan 8.210 nan 0.000 0.439 226 Y N 3.341 123.664 120.300 0.039 0.000 4.851 226 Y HA -0.309 4.247 4.550 0.010 0.000 0.235 226 Y C 1.062 176.952 175.900 -0.017 0.000 0.998 226 Y CA 0.742 58.819 58.100 -0.040 0.000 1.980 226 Y CB -1.678 36.716 38.460 -0.109 0.000 1.561 226 Y HN 0.671 nan 8.280 nan 0.000 0.585 227 A N 0.314 123.162 122.820 0.047 0.000 2.610 227 A HA 0.595 4.921 4.320 0.010 0.000 0.286 227 A C 1.694 179.270 177.584 -0.014 0.000 1.306 227 A CA 0.848 52.859 52.037 -0.042 0.000 0.942 227 A CB -0.743 18.148 19.000 -0.182 0.000 1.112 227 A HN 1.183 nan 8.150 nan 0.000 0.527 228 G N 0.570 109.316 108.800 -0.091 0.000 2.702 228 G HA2 -0.367 3.599 3.960 0.010 0.000 0.342 228 G HA3 -0.367 3.599 3.960 0.010 0.000 0.342 228 G C 0.282 174.785 174.900 -0.663 0.000 1.258 228 G CA 1.403 46.286 45.100 -0.362 0.000 0.990 228 G HN 0.767 nan 8.290 nan 0.000 0.548 229 F N 1.528 121.474 119.950 -0.007 0.000 2.841 229 F HA 0.373 4.906 4.527 0.009 0.000 0.358 229 F C 1.640 177.419 175.800 -0.034 0.000 1.261 229 F CA -0.049 57.923 58.000 -0.046 0.000 1.233 229 F CB 1.045 40.002 39.000 -0.072 0.000 1.008 229 F HN 0.236 nan 8.300 nan 0.000 0.507 230 E N 0.257 120.513 120.200 0.092 0.000 2.118 230 E HA -0.178 4.178 4.350 0.010 0.000 0.195 230 E C 2.150 178.762 176.600 0.020 0.000 0.992 230 E CA 1.696 58.140 56.400 0.073 0.000 0.804 230 E CB -0.168 29.553 29.700 0.035 0.000 0.741 230 E HN 0.420 nan 8.360 nan 0.000 0.458 231 S N 0.715 116.411 115.700 -0.008 0.000 2.593 231 S HA -0.020 4.455 4.470 0.010 0.000 0.217 231 S C 1.566 176.113 174.600 -0.089 0.000 0.966 231 S CA 0.233 58.402 58.200 -0.052 0.000 0.914 231 S CB -0.130 63.026 63.200 -0.072 0.000 0.776 231 S HN 0.156 nan 8.310 nan 0.000 0.523 232 N N 2.379 121.050 118.700 -0.049 0.000 2.061 232 N HA -0.143 4.602 4.740 0.010 0.000 0.193 232 N C 1.646 177.051 175.510 -0.174 0.000 1.030 232 N CA 1.753 54.755 53.050 -0.080 0.000 0.856 232 N CB -0.390 38.068 38.487 -0.048 0.000 1.023 232 N HN 0.594 nan 8.380 nan 0.000 0.424 233 I N 0.859 121.263 120.570 -0.276 0.000 2.493 233 I HA -0.181 3.995 4.170 0.010 0.000 0.254 233 I C 2.237 177.845 176.117 -0.849 0.000 1.160 233 I CA 0.678 61.663 61.300 -0.525 0.000 1.445 233 I CB -0.018 37.620 38.000 -0.604 0.000 1.086 233 I HN 0.171 nan 8.210 nan 0.000 0.433 234 R N 0.181 120.326 120.500 -0.592 0.000 2.075 234 R HA -0.110 4.236 4.340 0.010 0.000 0.232 234 R C 2.301 178.579 176.300 -0.036 0.000 1.126 234 R CA 1.145 57.047 56.100 -0.329 0.000 0.963 234 R CB -0.325 29.936 30.300 -0.065 0.000 0.858 234 R HN 0.335 nan 8.270 nan 0.000 0.435 235 R N 0.258 120.732 120.500 -0.043 0.000 2.189 235 R HA -0.103 4.243 4.340 0.010 0.000 0.218 235 R C 2.225 178.666 176.300 0.235 0.000 1.074 235 R CA 0.905 57.081 56.100 0.127 0.000 0.991 235 R CB -0.023 30.278 30.300 0.003 0.000 0.883 235 R HN 0.107 nan 8.270 nan 0.000 0.457 236 Q N 0.019 119.854 119.800 0.058 0.000 2.079 236 Q HA -0.153 4.192 4.340 0.010 0.000 0.200 236 Q C 1.444 177.587 176.000 0.238 0.000 0.974 236 Q CA 1.528 57.385 55.803 0.090 0.000 0.840 236 Q CB -0.084 28.634 28.738 -0.032 0.000 0.898 236 Q HN 0.277 nan 8.270 nan 0.000 0.430 237 W N 0.407 121.793 121.300 0.143 0.000 2.355 237 W HA -0.107 4.558 4.660 0.009 0.000 0.309 237 W C 1.982 178.553 176.519 0.088 0.000 1.206 237 W CA 0.722 58.151 57.345 0.139 0.000 1.284 237 W CB -1.120 28.333 29.460 -0.011 0.000 1.145 237 W HN 0.235 nan 8.180 nan 0.000 0.502 238 L N 0.257 121.688 121.223 0.347 0.000 2.017 238 L HA -0.239 4.107 4.340 0.010 0.000 0.208 238 L C 2.586 179.547 176.870 0.151 0.000 1.073 238 L CA 1.814 56.819 54.840 0.275 0.000 0.745 238 L CB -1.012 41.305 42.059 0.430 0.000 0.894 238 L HN -0.072 nan 8.230 nan 0.000 0.432 239 K N 0.111 120.586 120.400 0.125 0.000 2.063 239 K HA -0.225 4.101 4.320 0.010 0.000 0.208 239 K C 1.569 178.162 176.600 -0.012 0.000 1.048 239 K CA 1.934 58.152 56.287 -0.116 0.000 0.928 239 K CB -0.046 32.444 32.500 -0.016 0.000 0.713 239 K HN 0.270 nan 8.250 nan 0.000 0.442 240 D N 0.616 121.081 120.400 0.108 0.000 2.312 240 D HA -0.090 4.556 4.640 0.010 0.000 0.211 240 D C 1.575 177.945 176.300 0.118 0.000 0.964 240 D CA 0.684 54.757 54.000 0.122 0.000 0.877 240 D CB 0.136 41.054 40.800 0.196 0.000 0.924 240 D HN 0.289 nan 8.370 nan 0.000 0.515 241 L N -0.519 120.779 121.223 0.126 0.000 2.591 241 L HA 0.135 4.481 4.340 0.010 0.000 0.228 241 L C 1.367 178.273 176.870 0.059 0.000 1.133 241 L CA 0.341 55.249 54.840 0.114 0.000 0.880 241 L CB 0.078 42.215 42.059 0.129 0.000 1.033 241 L HN 0.110 nan 8.230 nan 0.000 0.450 242 G N -0.084 108.724 108.800 0.014 0.000 2.141 242 G HA2 -0.233 3.733 3.960 0.010 0.000 0.242 242 G HA3 -0.233 3.733 3.960 0.010 0.000 0.242 242 G C 0.184 175.054 174.900 -0.050 0.000 0.982 242 G CA -0.027 45.062 45.100 -0.018 0.000 0.662 242 G HN 0.074 nan 8.290 nan 0.000 0.527 243 V N 1.667 121.533 119.914 -0.081 0.000 2.572 243 V HA 0.299 4.425 4.120 0.010 0.000 0.291 243 V C 0.430 176.351 176.094 -0.288 0.000 1.039 243 V CA -0.426 61.827 62.300 -0.078 0.000 1.055 243 V CB 1.208 33.069 31.823 0.063 0.000 0.969 243 V HN 0.289 nan 8.190 nan 0.000 0.482 244 D N 4.129 124.464 120.400 -0.109 0.000 2.302 244 D HA 0.378 5.024 4.640 0.010 0.000 0.248 244 D C -0.496 175.883 176.300 0.132 0.000 1.094 244 D CA 0.255 54.202 54.000 -0.089 0.000 0.897 244 D CB 1.163 41.969 40.800 0.010 0.000 1.200 244 D HN 0.400 nan 8.370 nan 0.000 0.429 245 F N 0.998 121.015 119.950 0.111 0.000 2.427 245 F HA 0.313 4.846 4.527 0.010 0.000 0.348 245 F C 0.012 175.889 175.800 0.127 0.000 1.125 245 F CA -1.072 57.026 58.000 0.163 0.000 0.989 245 F CB 1.664 40.894 39.000 0.383 0.000 1.165 245 F HN -0.143 nan 8.300 nan 0.000 0.442 246 V N 4.236 124.218 119.914 0.113 0.000 2.459 246 V HA 0.395 4.521 4.120 0.010 0.000 0.295 246 V C -0.666 175.334 176.094 -0.158 0.000 1.029 246 V CA -0.793 61.495 62.300 -0.021 0.000 0.874 246 V CB 1.808 33.510 31.823 -0.202 0.000 0.985 246 V HN 0.444 nan 8.190 nan 0.000 0.438 247 F N 4.568 124.520 119.950 0.003 0.000 2.467 247 F HA 0.632 5.165 4.527 0.010 0.000 0.336 247 F C 0.077 175.901 175.800 0.040 0.000 1.123 247 F CA -0.649 57.407 58.000 0.093 0.000 0.964 247 F CB 1.612 40.688 39.000 0.126 0.000 1.136 247 F HN 0.228 nan 8.300 nan 0.000 0.447 248 I N 3.710 124.340 120.570 0.100 0.000 2.390 248 I HA 0.367 4.543 4.170 0.010 0.000 0.283 248 I C -1.139 175.081 176.117 0.172 0.000 1.016 248 I CA -0.278 60.998 61.300 -0.039 0.000 1.151 248 I CB 1.285 38.883 38.000 -0.669 0.000 1.293 248 I HN 0.464 nan 8.210 nan 0.000 0.458 249 D N 7.981 128.570 120.400 0.315 0.000 2.812 249 D HA 0.209 4.855 4.640 0.010 0.000 0.210 249 D C -2.406 174.152 176.300 0.430 0.000 1.260 249 D CA -1.420 52.798 54.000 0.362 0.000 0.817 249 D CB 3.207 44.228 40.800 0.369 0.000 1.694 249 D HN 0.016 nan 8.370 nan 0.000 0.530 250 P HA -0.111 nan 4.420 nan 0.000 0.217 250 P C -0.017 177.558 177.300 0.458 0.000 1.148 250 P CA 1.175 64.443 63.100 0.280 0.000 0.828 250 P CB 0.016 31.835 31.700 0.198 0.000 0.783 251 H N -0.921 118.323 119.070 0.290 0.000 2.457 251 H HA 0.335 4.897 4.556 0.010 0.000 0.335 251 H C -0.316 174.964 175.328 -0.081 0.000 1.115 251 H CA -1.114 54.992 56.048 0.097 0.000 1.219 251 H CB 0.756 30.424 29.762 -0.156 0.000 1.471 251 H HN -0.155 nan 8.280 nan 0.000 0.491 252 M N 6.080 125.086 119.600 -0.989 0.000 2.685 252 M HA -0.016 4.470 4.480 0.010 0.000 0.316 252 M C -0.403 175.034 176.300 -1.437 0.000 1.523 252 M CA -0.374 53.909 55.300 -1.696 0.000 1.472 252 M CB -0.757 30.585 32.600 -2.096 0.000 1.525 252 M HN 0.662 nan 8.290 nan 0.000 0.471 253 N N 2.238 120.339 118.700 -0.999 0.000 2.260 253 N HA -0.056 4.690 4.740 0.010 0.000 0.230 253 N C 0.638 175.690 175.510 -0.763 0.000 1.323 253 N CA 0.195 52.759 53.050 -0.809 0.000 0.897 253 N CB 0.296 38.598 38.487 -0.308 0.000 1.146 253 N HN 0.453 nan 8.380 nan 0.000 0.460 254 H N -0.871 118.017 119.070 -0.303 0.000 2.421 254 H HA -0.078 4.484 4.556 0.010 0.000 0.298 254 H C 1.250 176.383 175.328 -0.326 0.000 1.087 254 H CA 1.989 57.876 56.048 -0.268 0.000 1.330 254 H CB -0.553 29.117 29.762 -0.153 0.000 1.388 254 H HN 0.646 nan 8.280 nan 0.000 0.526 255 T N 0.873 115.262 114.554 -0.275 0.000 2.777 255 T HA -0.028 4.327 4.350 0.010 0.000 0.266 255 T C 2.394 176.643 174.700 -0.752 0.000 1.040 255 T CA 1.097 62.971 62.100 -0.377 0.000 1.141 255 T CB -0.340 68.350 68.868 -0.297 0.000 0.868 255 T HN 0.444 nan 8.240 nan 0.000 0.444 256 A N 1.990 124.097 122.820 -1.188 0.000 1.902 256 A HA -0.130 4.196 4.320 0.010 0.000 0.217 256 A C 2.355 179.454 177.584 -0.809 0.000 1.181 256 A CA 1.376 52.475 52.037 -1.564 0.000 0.623 256 A CB -0.517 17.665 19.000 -1.364 0.000 0.818 256 A HN 0.411 nan 8.150 nan 0.000 0.443 257 R N -1.381 118.743 120.500 -0.628 0.000 2.152 257 R HA -0.080 4.266 4.340 0.010 0.000 0.232 257 R C 1.968 178.096 176.300 -0.286 0.000 1.117 257 R CA 1.344 57.191 56.100 -0.422 0.000 0.981 257 R CB -0.352 29.741 30.300 -0.344 0.000 0.870 257 R HN 0.511 nan 8.270 nan 0.000 0.451 258 L N -0.204 120.849 121.223 -0.283 0.000 2.145 258 L HA -0.016 4.330 4.340 0.010 0.000 0.201 258 L C 1.465 178.263 176.870 -0.121 0.000 1.075 258 L CA 1.198 55.932 54.840 -0.177 0.000 0.773 258 L CB 0.575 42.542 42.059 -0.154 0.000 0.936 258 L HN 0.031 nan 8.230 nan 0.000 0.451 259 V N -3.511 116.326 119.914 -0.128 0.000 3.199 259 V HA 0.625 4.750 4.120 0.010 0.000 0.331 259 V C 0.619 176.831 176.094 0.198 0.000 1.446 259 V CA -0.236 62.109 62.300 0.074 0.000 1.120 259 V CB -0.701 31.294 31.823 0.288 0.000 1.051 259 V HN 0.220 nan 8.190 nan 0.000 0.495 260 A N 0.491 123.292 122.820 -0.032 0.000 2.477 260 A HA 0.426 4.751 4.320 0.010 0.000 0.246 260 A C 0.875 178.567 177.584 0.181 0.000 1.078 260 A CA 0.481 52.616 52.037 0.162 0.000 0.770 260 A CB 0.150 19.067 19.000 -0.138 0.000 1.011 260 A HN 0.447 nan 8.150 nan 0.000 0.494 261 D N -0.060 120.494 120.400 0.257 0.000 2.355 261 D HA 0.129 4.775 4.640 0.010 0.000 0.206 261 D C 0.177 176.557 176.300 0.133 0.000 1.010 261 D CA 1.062 55.146 54.000 0.139 0.000 0.875 261 D CB 0.435 41.298 40.800 0.105 0.000 0.966 261 D HN 0.476 nan 8.370 nan 0.000 0.512 262 K N -0.351 120.153 120.400 0.175 0.000 2.572 262 K HA 0.285 4.611 4.320 0.010 0.000 0.263 262 K C -2.404 174.310 176.600 0.190 0.000 0.932 262 K CA -0.710 55.656 56.287 0.132 0.000 0.838 262 K CB 1.579 34.087 32.500 0.014 0.000 1.366 262 K HN -0.107 nan 8.250 nan 0.000 0.425 263 W N 6.179 127.480 121.300 0.002 0.000 2.839 263 W HA 0.659 5.325 4.660 0.010 0.000 0.334 263 W C -1.923 174.722 176.519 0.209 0.000 1.064 263 W CA -0.954 56.410 57.345 0.031 0.000 1.236 263 W CB 0.970 30.434 29.460 0.007 0.000 1.405 263 W HN 0.307 nan 8.180 nan 0.000 0.478 264 F N 4.140 123.845 119.950 -0.408 0.000 2.469 264 F HA 0.453 4.984 4.527 0.008 0.000 0.332 264 F C 0.366 175.687 175.800 -0.797 0.000 1.103 264 F CA -1.799 55.862 58.000 -0.565 0.000 0.979 264 F CB 1.946 40.773 39.000 -0.288 0.000 1.137 264 F HN 0.278 nan 8.300 nan 0.000 0.463 265 S N 5.683 121.017 115.700 -0.610 0.000 2.269 265 S HA 0.417 4.893 4.470 0.010 0.000 0.194 265 S C -2.730 171.772 174.600 -0.164 0.000 1.547 265 S CA -1.512 56.452 58.200 -0.395 0.000 1.186 265 S CB 0.007 62.862 63.200 -0.574 0.000 1.069 265 S HN 0.275 nan 8.310 nan 0.000 0.473 266 P HA 0.201 nan 4.420 nan 0.000 0.275 266 P C -0.567 176.736 177.300 0.005 0.000 1.228 266 P CA -0.437 62.654 63.100 -0.015 0.000 0.786 266 P CB 0.701 32.451 31.700 0.083 0.000 0.927 267 K N 2.033 122.419 120.400 -0.023 0.000 2.380 267 K HA 0.136 4.462 4.320 0.010 0.000 0.267 267 K C 0.850 177.437 176.600 -0.022 0.000 0.990 267 K CA -0.383 55.889 56.287 -0.024 0.000 0.946 267 K CB -0.005 32.467 32.500 -0.047 0.000 0.937 267 K HN 0.505 nan 8.250 nan 0.000 0.491 268 I N -1.159 119.388 120.570 -0.038 0.000 2.845 268 I HA 0.005 4.181 4.170 0.010 0.000 0.296 268 I C 0.964 176.956 176.117 -0.207 0.000 1.216 268 I CA 0.506 61.751 61.300 -0.092 0.000 1.438 268 I CB -0.214 37.737 38.000 -0.081 0.000 1.342 268 I HN 0.851 nan 8.210 nan 0.000 0.577 269 G N 3.484 111.969 108.800 -0.525 0.000 2.179 269 G HA2 -0.291 3.675 3.960 0.010 0.000 0.257 269 G HA3 -0.291 3.675 3.960 0.010 0.000 0.257 269 G C 0.507 175.211 174.900 -0.327 0.000 1.010 269 G CA 0.574 45.074 45.100 -0.999 0.000 0.736 269 G HN 1.385 nan 8.290 nan 0.000 0.513 270 T N -3.901 110.636 114.554 -0.028 0.000 3.091 270 T HA 0.287 4.643 4.350 0.010 0.000 0.277 270 T C 1.225 176.200 174.700 0.458 0.000 0.996 270 T CA 0.791 63.044 62.100 0.254 0.000 0.897 270 T CB 0.382 69.306 68.868 0.094 0.000 1.109 270 T HN 0.133 nan 8.240 nan 0.000 0.534 271 D N 2.559 123.359 120.400 0.666 0.000 2.149 271 D HA -0.179 4.466 4.640 0.010 0.000 0.198 271 D C 1.931 178.762 176.300 0.885 0.000 0.990 271 D CA 1.689 56.192 54.000 0.838 0.000 0.839 271 D CB -0.174 41.160 40.800 0.890 0.000 0.948 271 D HN 0.724 nan 8.370 nan 0.000 0.460 272 H N 0.404 119.875 119.070 0.669 0.000 2.545 272 H HA 0.207 4.769 4.556 0.010 0.000 0.282 272 H C 1.768 177.563 175.328 0.779 0.000 1.020 272 H CA 0.884 57.308 56.048 0.627 0.000 1.243 272 H CB -0.556 29.596 29.762 0.650 0.000 1.377 272 H HN 0.049 nan 8.280 nan 0.000 0.581 273 A N 1.883 124.958 122.820 0.425 0.000 1.929 273 A HA 0.035 4.361 4.320 0.010 0.000 0.216 273 A C 2.690 180.431 177.584 0.260 0.000 1.176 273 A CA 0.862 52.937 52.037 0.063 0.000 0.628 273 A CB -0.662 18.026 19.000 -0.520 0.000 0.816 273 A HN 0.349 nan 8.150 nan 0.000 0.444 274 L N 0.413 121.840 121.223 0.341 0.000 2.027 274 L HA -0.167 4.179 4.340 0.010 0.000 0.206 274 L C 3.049 180.191 176.870 0.452 0.000 1.074 274 L CA 1.650 56.716 54.840 0.376 0.000 0.745 274 L CB -0.714 41.636 42.059 0.484 0.000 0.898 274 L HN 0.601 nan 8.230 nan 0.000 0.433 275 S N -0.189 115.820 115.700 0.514 0.000 2.382 275 S HA -0.180 4.296 4.470 0.010 0.000 0.228 275 S C 1.903 176.559 174.600 0.093 0.000 1.027 275 S CA 1.054 59.391 58.200 0.229 0.000 0.991 275 S CB -0.887 62.296 63.200 -0.028 0.000 0.823 275 S HN 0.293 nan 8.310 nan 0.000 0.469 276 F N 2.269 122.386 119.950 0.278 0.000 2.186 276 F HA 0.144 4.677 4.527 0.009 0.000 0.299 276 F C 2.871 178.710 175.800 0.065 0.000 1.090 276 F CA 0.746 58.843 58.000 0.162 0.000 1.307 276 F CB -0.516 38.573 39.000 0.148 0.000 1.019 276 F HN 0.314 nan 8.300 nan 0.000 0.489 277 A N 0.177 123.183 122.820 0.309 0.000 1.930 277 A HA -0.115 4.211 4.320 0.010 0.000 0.217 277 A C 2.150 179.770 177.584 0.060 0.000 1.175 277 A CA 1.325 53.469 52.037 0.179 0.000 0.627 277 A CB -0.927 18.170 19.000 0.162 0.000 0.815 277 A HN 0.399 nan 8.150 nan 0.000 0.443 278 I N -0.381 120.146 120.570 -0.072 0.000 2.252 278 I HA -0.237 3.939 4.170 0.010 0.000 0.245 278 I C 2.954 178.617 176.117 -0.757 0.000 1.102 278 I CA 0.979 62.012 61.300 -0.445 0.000 1.385 278 I CB -0.291 37.372 38.000 -0.561 0.000 1.064 278 I HN 0.347 nan 8.210 nan 0.000 0.414 279 A N 0.174 122.729 122.820 -0.441 0.000 1.933 279 A HA -0.286 4.040 4.320 0.010 0.000 0.218 279 A C 2.290 179.827 177.584 -0.077 0.000 1.175 279 A CA 1.514 53.420 52.037 -0.218 0.000 0.628 279 A CB -1.040 18.027 19.000 0.111 0.000 0.814 279 A HN 0.532 nan 8.150 nan 0.000 0.444 280 Y N 1.325 121.530 120.300 -0.157 0.000 2.128 280 Y HA -0.229 4.328 4.550 0.012 0.000 0.284 280 Y C 2.629 178.496 175.900 -0.055 0.000 1.154 280 Y CA 2.492 60.515 58.100 -0.127 0.000 1.149 280 Y CB -0.765 37.615 38.460 -0.133 0.000 0.976 280 Y HN 0.307 nan 8.280 nan 0.000 0.505 281 T N 0.016 114.587 114.554 0.029 0.000 2.720 281 T HA -0.230 4.126 4.350 0.010 0.000 0.268 281 T C 1.425 176.199 174.700 0.123 0.000 1.037 281 T CA 1.786 63.905 62.100 0.031 0.000 1.144 281 T CB -0.546 68.358 68.868 0.061 0.000 0.864 281 T HN 0.491 nan 8.240 nan 0.000 0.444 282 W N 1.283 122.582 121.300 -0.002 0.000 2.388 282 W HA 0.166 4.832 4.660 0.009 0.000 0.294 282 W C 2.084 178.644 176.519 0.070 0.000 1.212 282 W CA -0.073 57.298 57.345 0.044 0.000 1.271 282 W CB -1.404 28.061 29.460 0.008 0.000 1.126 282 W HN 0.282 nan 8.180 nan 0.000 0.535 283 L N 0.207 121.519 121.223 0.149 0.000 2.027 283 L HA -0.193 4.153 4.340 0.010 0.000 0.206 283 L C 2.580 179.462 176.870 0.021 0.000 1.074 283 L CA 1.183 56.073 54.840 0.083 0.000 0.745 283 L CB -0.815 41.195 42.059 -0.083 0.000 0.898 283 L HN -0.209 nan 8.230 nan 0.000 0.433 284 K N 0.364 120.660 120.400 -0.174 0.000 2.148 284 K HA -0.122 4.204 4.320 0.010 0.000 0.204 284 K C 1.479 178.059 176.600 -0.032 0.000 1.050 284 K CA 1.228 57.399 56.287 -0.194 0.000 0.942 284 K CB -0.033 32.224 32.500 -0.405 0.000 0.724 284 K HN 0.447 nan 8.250 nan 0.000 0.446 285 E N 0.438 120.669 120.200 0.052 0.000 2.501 285 E HA 0.008 4.364 4.350 0.010 0.000 0.201 285 E C -0.710 175.957 176.600 0.112 0.000 1.016 285 E CA -0.175 56.278 56.400 0.088 0.000 0.920 285 E CB 0.400 30.173 29.700 0.121 0.000 1.023 285 E HN 0.158 nan 8.360 nan 0.000 0.474 286 D N 1.172 121.669 120.400 0.162 0.000 2.811 286 D HA -0.142 4.504 4.640 0.010 0.000 0.231 286 D C -0.297 176.050 176.300 0.078 0.000 1.157 286 D CA 1.186 55.267 54.000 0.135 0.000 0.716 286 D CB -1.278 39.535 40.800 0.021 0.000 1.077 286 D HN 0.249 nan 8.370 nan 0.000 0.428 287 S N 0.062 115.878 115.700 0.194 0.000 3.548 287 S HA 0.434 4.910 4.470 0.010 0.000 0.195 287 S C -0.174 174.380 174.600 -0.076 0.000 1.432 287 S CA -0.724 57.497 58.200 0.035 0.000 1.087 287 S CB -0.222 63.008 63.200 0.051 0.000 1.337 287 S HN 0.418 nan 8.310 nan 0.000 0.505 288 Y N -2.342 117.825 120.300 -0.222 0.000 2.705 288 Y HA 0.631 5.187 4.550 0.011 0.000 0.332 288 Y C -1.124 174.661 175.900 -0.192 0.000 1.221 288 Y CA -1.573 56.343 58.100 -0.307 0.000 1.059 288 Y CB 0.256 38.597 38.460 -0.198 0.000 1.298 288 Y HN 0.097 nan 8.280 nan 0.000 0.459 289 D N 1.756 122.074 120.400 -0.136 0.000 2.508 289 D HA 0.165 4.811 4.640 0.010 0.000 0.224 289 D C 0.453 176.654 176.300 -0.164 0.000 1.171 289 D CA 0.202 54.102 54.000 -0.167 0.000 1.006 289 D CB 0.473 41.194 40.800 -0.131 0.000 1.073 289 D HN 0.687 nan 8.370 nan 0.000 0.513 290 K N 1.402 121.559 120.400 -0.405 0.000 2.063 290 K HA -0.205 4.121 4.320 0.010 0.000 0.208 290 K C 1.424 177.949 176.600 -0.125 0.000 1.048 290 K CA 1.206 57.291 56.287 -0.337 0.000 0.928 290 K CB 0.301 32.568 32.500 -0.388 0.000 0.713 290 K HN 0.232 nan 8.250 nan 0.000 0.442 291 E N 0.234 120.377 120.200 -0.095 0.000 2.058 291 E HA -0.213 4.143 4.350 0.010 0.000 0.194 291 E C 1.772 178.362 176.600 -0.016 0.000 0.997 291 E CA 1.324 57.693 56.400 -0.052 0.000 0.801 291 E CB -0.484 29.188 29.700 -0.048 0.000 0.746 291 E HN 0.363 nan 8.360 nan 0.000 0.450 292 Y N 0.733 120.961 120.300 -0.121 0.000 2.097 292 Y HA -0.275 4.281 4.550 0.010 0.000 0.282 292 Y C 2.138 177.976 175.900 -0.104 0.000 1.152 292 Y CA 1.501 59.530 58.100 -0.118 0.000 1.136 292 Y CB -0.186 38.216 38.460 -0.096 0.000 0.975 292 Y HN -0.112 nan 8.280 nan 0.000 0.498 293 V N 0.445 120.458 119.914 0.166 0.000 2.343 293 V HA -0.360 3.766 4.120 0.010 0.000 0.247 293 V C 2.647 178.694 176.094 -0.078 0.000 1.051 293 V CA 1.785 64.077 62.300 -0.013 0.000 1.036 293 V CB -1.581 30.081 31.823 -0.269 0.000 0.654 293 V HN 0.598 nan 8.190 nan 0.000 0.451 294 A N -0.236 122.547 122.820 -0.062 0.000 1.940 294 A HA -0.092 4.234 4.320 0.010 0.000 0.219 294 A C 2.293 179.855 177.584 -0.036 0.000 1.176 294 A CA 2.233 54.249 52.037 -0.033 0.000 0.631 294 A CB -0.529 18.453 19.000 -0.030 0.000 0.814 294 A HN 0.601 nan 8.150 nan 0.000 0.446 295 A N -1.180 121.582 122.820 -0.095 0.000 2.044 295 A HA 0.092 4.417 4.320 0.010 0.000 0.213 295 A C 1.426 178.909 177.584 -0.168 0.000 1.169 295 A CA 0.885 52.842 52.037 -0.132 0.000 0.724 295 A CB -0.012 18.872 19.000 -0.192 0.000 0.840 295 A HN 0.463 nan 8.150 nan 0.000 0.463 296 N N -0.290 118.276 118.700 -0.223 0.000 2.187 296 N HA 0.349 5.095 4.740 0.010 0.000 0.212 296 N C -0.079 175.536 175.510 0.174 0.000 1.152 296 N CA 0.689 53.644 53.050 -0.160 0.000 0.872 296 N CB 0.869 38.953 38.487 -0.670 0.000 1.025 296 N HN 0.401 nan 8.380 nan 0.000 0.514 297 A N 0.077 123.007 122.820 0.183 0.000 2.356 297 A HA 0.597 4.923 4.320 0.010 0.000 0.323 297 A C -1.257 176.545 177.584 0.362 0.000 1.119 297 A CA -0.437 51.810 52.037 0.350 0.000 0.790 297 A CB 1.283 20.468 19.000 0.308 0.000 1.273 297 A HN 0.313 nan 8.150 nan 0.000 0.452 298 H N -0.334 118.947 119.070 0.351 0.000 2.609 298 H HA 0.508 5.070 4.556 0.010 0.000 0.344 298 H C 0.750 176.271 175.328 0.322 0.000 1.040 298 H CA 0.550 56.761 56.048 0.272 0.000 1.216 298 H CB 1.397 31.286 29.762 0.212 0.000 1.529 298 H HN 1.658 nan 8.280 nan 0.000 0.519 299 G N 3.702 112.313 108.800 -0.315 0.000 2.143 299 G HA2 -0.375 3.591 3.960 0.010 0.000 0.248 299 G HA3 -0.375 3.591 3.960 0.010 0.000 0.248 299 G C 0.768 175.698 174.900 0.050 0.000 0.991 299 G CA 0.557 45.555 45.100 -0.170 0.000 0.689 299 G HN 0.619 nan 8.290 nan 0.000 0.522 300 F N 1.125 121.016 119.950 -0.098 0.000 2.171 300 F HA 0.062 4.594 4.527 0.008 0.000 0.300 300 F C 2.388 178.178 175.800 -0.017 0.000 1.090 300 F CA 2.370 60.227 58.000 -0.239 0.000 1.293 300 F CB 0.057 38.875 39.000 -0.303 0.000 1.013 300 F HN 0.287 nan 8.300 nan 0.000 0.486 301 E N 0.525 120.783 120.200 0.096 0.000 2.058 301 E HA -0.231 4.125 4.350 0.010 0.000 0.194 301 E C 1.948 178.533 176.600 -0.026 0.000 0.997 301 E CA 1.938 58.366 56.400 0.047 0.000 0.801 301 E CB -0.447 29.300 29.700 0.078 0.000 0.746 301 E HN 0.455 nan 8.360 nan 0.000 0.450 302 E N -0.492 119.712 120.200 0.006 0.000 2.106 302 E HA -0.160 4.196 4.350 0.010 0.000 0.192 302 E C 1.630 178.256 176.600 0.043 0.000 0.984 302 E CA 0.968 57.382 56.400 0.024 0.000 0.806 302 E CB -0.359 29.368 29.700 0.045 0.000 0.750 302 E HN 0.370 nan 8.360 nan 0.000 0.458 303 W N 1.358 122.552 121.300 -0.176 0.000 2.381 303 W HA -0.096 4.569 4.660 0.008 0.000 0.301 303 W C 2.334 178.725 176.519 -0.214 0.000 1.205 303 W CA 1.983 59.234 57.345 -0.156 0.000 1.285 303 W CB -0.448 28.864 29.460 -0.246 0.000 1.133 303 W HN 0.062 nan 8.180 nan 0.000 0.521 304 A N 0.063 122.654 122.820 -0.383 0.000 1.940 304 A HA -0.238 4.088 4.320 0.010 0.000 0.219 304 A C 1.732 179.130 177.584 -0.311 0.000 1.176 304 A CA 2.168 53.924 52.037 -0.468 0.000 0.631 304 A CB -0.984 17.798 19.000 -0.364 0.000 0.814 304 A HN 0.297 nan 8.150 nan 0.000 0.446 305 D N -1.916 118.371 120.400 -0.188 0.000 2.178 305 D HA -0.135 4.511 4.640 0.010 0.000 0.201 305 D C 1.609 177.808 176.300 -0.169 0.000 0.980 305 D CA 1.402 55.320 54.000 -0.136 0.000 0.842 305 D CB -0.313 40.448 40.800 -0.066 0.000 0.948 305 D HN 0.647 nan 8.370 nan 0.000 0.472 306 Y N 1.463 121.576 120.300 -0.312 0.000 2.184 306 Y HA -0.172 4.384 4.550 0.010 0.000 0.290 306 Y C 2.176 177.791 175.900 -0.475 0.000 1.129 306 Y CA 1.019 58.903 58.100 -0.359 0.000 1.144 306 Y CB -0.426 37.822 38.460 -0.354 0.000 0.995 306 Y HN -0.227 nan 8.280 nan 0.000 0.513 307 V N 0.982 120.496 119.914 -0.666 0.000 2.392 307 V HA -0.329 3.797 4.120 0.010 0.000 0.249 307 V C 2.340 178.170 176.094 -0.441 0.000 1.059 307 V CA 2.074 63.970 62.300 -0.673 0.000 1.051 307 V CB -0.816 30.610 31.823 -0.662 0.000 0.658 307 V HN 0.454 nan 8.190 nan 0.000 0.455 308 L N 0.256 121.291 121.223 -0.313 0.000 2.552 308 L HA 0.189 4.535 4.340 0.010 0.000 0.227 308 L C 1.825 178.563 176.870 -0.220 0.000 1.146 308 L CA 0.876 55.634 54.840 -0.137 0.000 0.858 308 L CB -0.711 41.270 42.059 -0.129 0.000 0.969 308 L HN 0.577 nan 8.230 nan 0.000 0.451 309 G N 0.218 108.775 108.800 -0.404 0.000 2.148 309 G HA2 -0.323 3.642 3.960 0.010 0.000 0.254 309 G HA3 -0.323 3.642 3.960 0.010 0.000 0.254 309 G C 0.985 175.733 174.900 -0.253 0.000 0.981 309 G CA 0.647 45.499 45.100 -0.413 0.000 0.670 309 G HN 0.391 nan 8.290 nan 0.000 0.528 310 K N -0.293 119.993 120.400 -0.190 0.000 2.097 310 K HA -0.031 4.295 4.320 0.010 0.000 0.205 310 K C 2.754 179.296 176.600 -0.096 0.000 1.050 310 K CA 1.862 58.078 56.287 -0.119 0.000 0.938 310 K CB -0.240 32.206 32.500 -0.089 0.000 0.718 310 K HN 0.586 nan 8.250 nan 0.000 0.442 311 T N -0.510 113.992 114.554 -0.088 0.000 3.054 311 T HA -0.047 4.309 4.350 0.010 0.000 0.259 311 T C 1.290 175.970 174.700 -0.033 0.000 1.092 311 T CA 0.977 63.056 62.100 -0.035 0.000 1.121 311 T CB -0.007 68.872 68.868 0.018 0.000 0.912 311 T HN 0.205 nan 8.240 nan 0.000 0.489 312 D N 0.203 120.551 120.400 -0.087 0.000 2.441 312 D HA 0.251 4.897 4.640 0.010 0.000 0.210 312 D C 1.642 177.861 176.300 -0.134 0.000 1.102 312 D CA 0.504 54.455 54.000 -0.082 0.000 0.840 312 D CB -0.435 40.331 40.800 -0.057 0.000 0.990 312 D HN 0.531 nan 8.370 nan 0.000 0.505 313 G N -0.201 108.499 108.800 -0.167 0.000 2.179 313 G HA2 -0.224 3.741 3.960 0.010 0.000 0.260 313 G HA3 -0.224 3.741 3.960 0.010 0.000 0.260 313 G C 0.165 174.934 174.900 -0.219 0.000 0.977 313 G CA 0.476 45.481 45.100 -0.159 0.000 0.641 313 G HN 0.442 nan 8.290 nan 0.000 0.533 314 T N 2.518 116.870 114.554 -0.337 0.000 2.991 314 T HA 0.527 4.883 4.350 0.010 0.000 0.347 314 T C -2.693 171.611 174.700 -0.661 0.000 1.122 314 T CA -0.950 60.876 62.100 -0.455 0.000 1.062 314 T CB 2.559 71.133 68.868 -0.489 0.000 1.043 314 T HN 0.037 nan 8.240 nan 0.000 0.491 315 P HA 0.117 nan 4.420 nan 0.000 0.268 315 P C -0.058 176.683 177.300 -0.932 0.000 1.204 315 P CA -0.487 62.259 63.100 -0.590 0.000 0.768 315 P CB 0.502 31.980 31.700 -0.368 0.000 0.842 316 K N 2.419 122.191 120.400 -1.046 0.000 2.480 316 K HA 0.118 4.444 4.320 0.010 0.000 0.241 316 K C 0.595 176.711 176.600 -0.806 0.000 1.261 316 K CA 0.129 55.737 56.287 -1.132 0.000 1.193 316 K CB -1.251 30.694 32.500 -0.924 0.000 1.598 316 K HN 0.484 nan 8.250 nan 0.000 0.278 317 T N -3.234 110.856 114.554 -0.773 0.000 2.766 317 T HA 0.035 4.391 4.350 0.010 0.000 0.295 317 T C 1.646 176.288 174.700 -0.096 0.000 1.024 317 T CA -0.586 61.148 62.100 -0.610 0.000 1.018 317 T CB 0.863 69.490 68.868 -0.403 0.000 1.002 317 T HN 0.399 nan 8.240 nan 0.000 0.532 318 C N 0.880 120.155 119.300 -0.042 0.000 2.435 318 C HA 0.010 4.476 4.460 0.010 0.000 0.279 318 C C 2.783 177.751 174.990 -0.037 0.000 1.321 318 C CA 0.592 59.609 59.018 -0.000 0.000 1.752 318 C CB -1.464 26.286 27.740 0.017 0.000 1.959 318 C HN 0.985 nan 8.230 nan 0.000 0.500 319 E N -0.420 119.760 120.200 -0.033 0.000 2.150 319 E HA -0.173 4.183 4.350 0.010 0.000 0.193 319 E C 1.631 178.201 176.600 -0.050 0.000 0.985 319 E CA 0.964 57.335 56.400 -0.048 0.000 0.814 319 E CB -0.309 29.371 29.700 -0.034 0.000 0.752 319 E HN 0.858 nan 8.360 nan 0.000 0.466 320 W N 1.298 122.473 121.300 -0.207 0.000 2.381 320 W HA -0.104 4.561 4.660 0.009 0.000 0.301 320 W C 2.169 178.557 176.519 -0.218 0.000 1.205 320 W CA 1.996 59.204 57.345 -0.228 0.000 1.285 320 W CB -0.438 28.836 29.460 -0.311 0.000 1.133 320 W HN 0.029 nan 8.180 nan 0.000 0.521 321 A N 0.199 122.797 122.820 -0.370 0.000 1.933 321 A HA -0.231 4.095 4.320 0.010 0.000 0.218 321 A C 2.025 179.354 177.584 -0.425 0.000 1.175 321 A CA 1.874 53.561 52.037 -0.583 0.000 0.628 321 A CB -1.036 17.850 19.000 -0.190 0.000 0.814 321 A HN 0.560 nan 8.150 nan 0.000 0.444 322 E N -0.296 119.734 120.200 -0.283 0.000 2.077 322 E HA -0.240 4.116 4.350 0.010 0.000 0.193 322 E C 1.969 178.420 176.600 -0.248 0.000 0.989 322 E CA 1.300 57.558 56.400 -0.236 0.000 0.800 322 E CB -0.165 29.430 29.700 -0.175 0.000 0.746 322 E HN 0.741 nan 8.360 nan 0.000 0.452 323 E N -0.264 119.774 120.200 -0.271 0.000 2.204 323 E HA -0.191 4.165 4.350 0.010 0.000 0.195 323 E C 1.832 178.263 176.600 -0.283 0.000 0.990 323 E CA 0.860 57.115 56.400 -0.241 0.000 0.821 323 E CB 0.234 29.810 29.700 -0.208 0.000 0.750 323 E HN 0.228 nan 8.360 nan 0.000 0.477 324 E N -0.321 119.626 120.200 -0.422 0.000 2.060 324 E HA -0.077 4.279 4.350 0.010 0.000 0.189 324 E C 2.153 178.622 176.600 -0.218 0.000 0.974 324 E CA 1.326 57.510 56.400 -0.360 0.000 0.808 324 E CB 0.088 29.422 29.700 -0.610 0.000 0.768 324 E HN 0.250 nan 8.360 nan 0.000 0.453 325 S N -1.479 114.083 115.700 -0.229 0.000 2.492 325 S HA 0.232 4.708 4.470 0.010 0.000 0.218 325 S C 1.639 176.151 174.600 -0.146 0.000 1.016 325 S CA 0.806 58.920 58.200 -0.143 0.000 0.916 325 S CB 0.825 63.956 63.200 -0.114 0.000 0.791 325 S HN 0.284 nan 8.310 nan 0.000 0.513 326 G N 0.631 109.326 108.800 -0.174 0.000 2.176 326 G HA2 -0.228 3.738 3.960 0.010 0.000 0.253 326 G HA3 -0.228 3.738 3.960 0.010 0.000 0.253 326 G C 0.024 174.803 174.900 -0.202 0.000 0.979 326 G CA 0.055 45.057 45.100 -0.164 0.000 0.641 326 G HN 0.736 nan 8.290 nan 0.000 0.530 327 V N 2.277 122.045 119.914 -0.245 0.000 2.461 327 V HA 0.397 4.523 4.120 0.010 0.000 0.275 327 V C -1.499 174.398 176.094 -0.328 0.000 1.047 327 V CA -1.477 60.612 62.300 -0.352 0.000 0.955 327 V CB 1.357 32.911 31.823 -0.449 0.000 0.988 327 V HN 0.091 nan 8.190 nan 0.000 0.471 328 P HA -0.010 nan 4.420 nan 0.000 0.261 328 P C 0.629 177.799 177.300 -0.215 0.000 1.173 328 P CA 0.431 63.395 63.100 -0.226 0.000 0.760 328 P CB 0.679 32.266 31.700 -0.189 0.000 0.783 329 A N 3.944 126.680 122.820 -0.141 0.000 1.908 329 A HA -0.259 4.067 4.320 0.010 0.000 0.218 329 A C 2.215 179.764 177.584 -0.058 0.000 1.181 329 A CA 2.077 54.056 52.037 -0.096 0.000 0.627 329 A CB -1.831 17.131 19.000 -0.063 0.000 0.818 329 A HN 0.757 nan 8.150 nan 0.000 0.445 330 C N -0.578 118.695 119.300 -0.044 0.000 2.413 330 C HA -0.098 4.368 4.460 0.010 0.000 0.277 330 C C 2.263 177.263 174.990 0.016 0.000 1.265 330 C CA 1.136 60.153 59.018 -0.001 0.000 1.752 330 C CB -1.574 26.168 27.740 0.003 0.000 1.998 330 C HN 0.659 nan 8.230 nan 0.000 0.489 331 E N 1.232 121.407 120.200 -0.041 0.000 2.107 331 E HA -0.046 4.310 4.350 0.010 0.000 0.191 331 E C 2.171 178.803 176.600 0.053 0.000 0.982 331 E CA 1.278 57.685 56.400 0.011 0.000 0.809 331 E CB -0.217 29.385 29.700 -0.163 0.000 0.756 331 E HN 0.725 nan 8.360 nan 0.000 0.459 332 I N 0.980 121.486 120.570 -0.106 0.000 2.179 332 I HA -0.279 3.897 4.170 0.010 0.000 0.242 332 I C 2.787 178.976 176.117 0.119 0.000 1.088 332 I CA 1.124 62.425 61.300 0.002 0.000 1.357 332 I CB -0.273 37.693 38.000 -0.057 0.000 1.051 332 I HN 0.022 nan 8.210 nan 0.000 0.409 333 R N 1.153 121.707 120.500 0.090 0.000 2.081 333 R HA -0.161 4.185 4.340 0.010 0.000 0.235 333 R C 2.413 178.817 176.300 0.173 0.000 1.131 333 R CA 1.532 57.707 56.100 0.124 0.000 0.960 333 R CB -0.242 30.118 30.300 0.100 0.000 0.856 333 R HN 0.356 nan 8.270 nan 0.000 0.436 334 A N 1.068 123.992 122.820 0.173 0.000 1.908 334 A HA -0.184 4.142 4.320 0.010 0.000 0.218 334 A C 2.019 179.757 177.584 0.256 0.000 1.181 334 A CA 1.353 53.507 52.037 0.195 0.000 0.627 334 A CB -0.626 18.481 19.000 0.179 0.000 0.818 334 A HN 0.392 nan 8.150 nan 0.000 0.445 335 L N -0.249 121.161 121.223 0.312 0.000 2.046 335 L HA -0.046 4.300 4.340 0.010 0.000 0.208 335 L C 2.668 179.823 176.870 0.475 0.000 1.077 335 L CA 2.217 57.283 54.840 0.376 0.000 0.747 335 L CB -0.909 41.416 42.059 0.443 0.000 0.896 335 L HN 0.345 nan 8.230 nan 0.000 0.432 336 A N -0.268 122.787 122.820 0.392 0.000 1.883 336 A HA -0.248 4.078 4.320 0.010 0.000 0.217 336 A C 2.437 180.396 177.584 0.625 0.000 1.186 336 A CA 2.034 54.321 52.037 0.416 0.000 0.624 336 A CB -0.591 18.471 19.000 0.102 0.000 0.822 336 A HN 0.519 nan 8.150 nan 0.000 0.444 337 R N -1.383 119.364 120.500 0.412 0.000 2.092 337 R HA -0.141 4.205 4.340 0.010 0.000 0.231 337 R C 2.489 178.978 176.300 0.316 0.000 1.119 337 R CA 1.575 57.879 56.100 0.341 0.000 0.970 337 R CB -0.229 30.211 30.300 0.233 0.000 0.864 337 R HN 0.625 nan 8.270 nan 0.000 0.440 338 Q N -0.067 119.927 119.800 0.323 0.000 2.083 338 Q HA -0.160 4.186 4.340 0.010 0.000 0.198 338 Q C 1.613 177.820 176.000 0.344 0.000 0.969 338 Q CA 1.251 57.216 55.803 0.271 0.000 0.838 338 Q CB -0.235 28.638 28.738 0.225 0.000 0.900 338 Q HN 0.381 nan 8.270 nan 0.000 0.436 339 W N 0.555 122.004 121.300 0.248 0.000 2.335 339 W HA -0.136 4.528 4.660 0.007 0.000 0.311 339 W C 1.915 178.511 176.519 0.129 0.000 1.213 339 W CA 2.166 59.670 57.345 0.266 0.000 1.274 339 W CB -0.908 28.855 29.460 0.505 0.000 1.148 339 W HN 0.275 nan 8.180 nan 0.000 0.498 340 A N 1.138 124.184 122.820 0.376 0.000 1.902 340 A HA -0.233 4.093 4.320 0.010 0.000 0.217 340 A C 2.031 179.617 177.584 0.003 0.000 1.181 340 A CA 2.481 54.473 52.037 -0.076 0.000 0.623 340 A CB -0.850 18.028 19.000 -0.204 0.000 0.818 340 A HN 0.472 nan 8.150 nan 0.000 0.443 341 K N -1.498 118.958 120.400 0.092 0.000 2.400 341 K HA 0.108 4.434 4.320 0.010 0.000 0.194 341 K C -0.010 176.631 176.600 0.068 0.000 1.033 341 K CA 0.246 56.570 56.287 0.062 0.000 1.021 341 K CB 0.208 32.752 32.500 0.073 0.000 0.808 341 K HN 0.076 nan 8.250 nan 0.000 0.505 342 K N 1.503 121.964 120.400 0.101 0.000 2.221 342 K HA 0.244 4.570 4.320 0.010 0.000 0.243 342 K C -0.808 175.834 176.600 0.070 0.000 0.968 342 K CA -0.950 55.388 56.287 0.086 0.000 0.846 342 K CB 1.152 33.711 32.500 0.098 0.000 1.141 342 K HN -0.055 nan 8.250 nan 0.000 0.434 343 N N 1.771 120.508 118.700 0.062 0.000 2.406 343 N HA 0.063 4.809 4.740 0.010 0.000 0.274 343 N C -0.814 174.719 175.510 0.038 0.000 1.249 343 N CA 0.428 53.497 53.050 0.031 0.000 0.951 343 N CB 0.114 38.661 38.487 0.101 0.000 1.241 343 N HN 0.290 nan 8.380 nan 0.000 0.485 344 T N 2.542 117.065 114.554 -0.050 0.000 2.797 344 T HA 0.354 4.710 4.350 0.010 0.000 0.279 344 T C -0.333 174.239 174.700 -0.214 0.000 0.991 344 T CA -0.366 61.664 62.100 -0.117 0.000 0.979 344 T CB 0.581 69.256 68.868 -0.322 0.000 0.943 344 T HN 0.183 nan 8.240 nan 0.000 0.444 345 Y N 1.913 122.155 120.300 -0.097 0.000 2.330 345 Y HA 0.540 5.096 4.550 0.010 0.000 0.336 345 Y C -0.054 175.742 175.900 -0.174 0.000 1.036 345 Y CA -1.345 56.742 58.100 -0.021 0.000 1.125 345 Y CB 1.141 39.682 38.460 0.134 0.000 1.194 345 Y HN 0.414 nan 8.280 nan 0.000 0.469 346 L N 3.887 125.154 121.223 0.073 0.000 2.261 346 L HA 0.636 4.982 4.340 0.010 0.000 0.289 346 L C 0.007 176.891 176.870 0.024 0.000 1.059 346 L CA -0.498 54.365 54.840 0.039 0.000 0.816 346 L CB 0.314 42.542 42.059 0.282 0.000 1.191 346 L HN 0.699 nan 8.230 nan 0.000 0.431 347 A N 5.597 128.330 122.820 -0.144 0.000 3.016 347 A HA 0.716 5.042 4.320 0.010 0.000 0.303 347 A C 0.411 178.058 177.584 0.106 0.000 1.507 347 A CA -0.075 51.862 52.037 -0.165 0.000 1.196 347 A CB -0.616 18.024 19.000 -0.601 0.000 1.169 347 A HN 0.921 nan 8.150 nan 0.000 0.544 348 A N 1.524 124.462 122.820 0.197 0.000 2.347 348 A HA 0.644 4.969 4.320 0.010 0.000 0.287 348 A C 1.026 178.855 177.584 0.408 0.000 1.199 348 A CA 0.519 52.799 52.037 0.405 0.000 0.851 348 A CB -0.586 18.584 19.000 0.283 0.000 1.118 348 A HN 2.541 nan 8.150 nan 0.000 0.525 349 G N 1.461 110.589 108.800 0.547 0.000 2.814 349 G HA2 0.181 4.147 3.960 0.010 0.000 0.677 349 G HA3 0.181 4.147 3.960 0.010 0.000 0.677 349 G C 0.835 175.856 174.900 0.202 0.000 1.429 349 G CA -0.108 45.231 45.100 0.398 0.000 0.868 349 G HN 1.730 nan 8.290 nan 0.000 0.553 350 G N -1.017 107.874 108.800 0.152 0.000 2.623 350 G HA2 0.305 4.270 3.960 0.010 0.000 0.214 350 G HA3 0.305 4.270 3.960 0.010 0.000 0.214 350 G C 1.644 176.523 174.900 -0.035 0.000 1.138 350 G CA 1.653 46.792 45.100 0.065 0.000 0.794 350 G HN 1.223 nan 8.290 nan 0.000 0.535 351 L N -0.299 120.864 121.223 -0.100 0.000 2.470 351 L HA 0.504 4.850 4.340 0.010 0.000 0.219 351 L C 1.130 177.790 176.870 -0.350 0.000 1.071 351 L CA 1.424 56.072 54.840 -0.320 0.000 0.850 351 L CB 0.403 42.020 42.059 -0.736 0.000 1.040 351 L HN 0.282 nan 8.230 nan 0.000 0.475 352 G N -0.647 107.969 108.800 -0.305 0.000 2.740 352 G HA2 0.436 4.401 3.960 0.010 0.000 0.267 352 G HA3 0.436 4.401 3.960 0.010 0.000 0.267 352 G C 0.222 174.808 174.900 -0.524 0.000 0.971 352 G CA -0.316 44.608 45.100 -0.293 0.000 1.288 352 G HN 1.067 nan 8.290 nan 0.000 0.615 353 G N -0.049 108.422 108.800 -0.548 0.000 2.434 353 G HA2 0.469 4.434 3.960 0.010 0.000 0.671 353 G HA3 0.469 4.434 3.960 0.010 0.000 0.671 353 G C 0.327 174.990 174.900 -0.395 0.000 1.280 353 G CA 0.483 44.930 45.100 -1.088 0.000 0.975 353 G HN 2.029 nan 8.290 nan 0.000 0.510 354 W N -1.995 119.018 121.300 -0.479 0.000 3.427 354 W HA 0.331 4.996 4.660 0.010 0.000 0.319 354 W C 1.336 178.105 176.519 0.416 0.000 0.165 354 W CA 2.099 59.450 57.345 0.011 0.000 0.459 354 W CB -1.554 27.771 29.460 -0.225 0.000 1.886 354 W HN 3.080 nan 8.180 nan 0.000 0.425 355 G N -0.935 108.123 108.800 0.430 0.000 2.911 355 G HA2 0.464 4.430 3.960 0.010 0.000 0.686 355 G HA3 0.464 4.430 3.960 0.010 0.000 0.686 355 G C 0.437 175.366 174.900 0.048 0.000 1.136 355 G CA 0.555 45.814 45.100 0.266 0.000 0.764 355 G HN 1.801 nan 8.290 nan 0.000 0.626 356 G N 0.660 109.426 108.800 -0.057 0.000 2.462 356 G HA2 0.226 4.192 3.960 0.010 0.000 0.220 356 G HA3 0.226 4.192 3.960 0.010 0.000 0.220 356 G C 2.048 176.861 174.900 -0.145 0.000 1.121 356 G CA 2.376 47.435 45.100 -0.068 0.000 0.758 356 G HN 2.071 nan 8.290 nan 0.000 0.559 357 A N 0.363 122.937 122.820 -0.409 0.000 2.070 357 A HA -0.107 4.219 4.320 0.010 0.000 0.220 357 A C 2.588 179.880 177.584 -0.488 0.000 1.159 357 A CA 1.850 53.490 52.037 -0.661 0.000 0.656 357 A CB -0.978 17.039 19.000 -1.639 0.000 0.800 357 A HN 0.938 nan 8.150 nan 0.000 0.453 358 C N -0.027 119.167 119.300 -0.177 0.000 2.468 358 C HA 0.183 4.649 4.460 0.010 0.000 0.277 358 C C 1.489 176.534 174.990 0.092 0.000 1.400 358 C CA 0.295 59.389 59.018 0.126 0.000 1.770 358 C CB -1.100 26.903 27.740 0.438 0.000 1.905 358 C HN 0.601 nan 8.230 nan 0.000 0.519 359 R N 0.966 121.499 120.500 0.055 0.000 2.860 359 R HA 0.740 5.086 4.340 0.010 0.000 0.282 359 R C -0.486 175.834 176.300 0.032 0.000 1.408 359 R CA 0.259 56.406 56.100 0.079 0.000 1.636 359 R CB 0.236 30.593 30.300 0.096 0.000 1.187 359 R HN 0.446 nan 8.270 nan 0.000 0.611 360 A N 0.621 123.445 122.820 0.007 0.000 2.588 360 A HA 0.394 4.720 4.320 0.010 0.000 0.290 360 A C 0.622 178.154 177.584 -0.086 0.000 1.136 360 A CA -0.402 51.627 52.037 -0.014 0.000 0.681 360 A CB 1.211 20.278 19.000 0.111 0.000 1.282 360 A HN 0.423 nan 8.150 nan 0.000 0.421 361 S N 0.090 115.598 115.700 -0.320 0.000 2.469 361 S HA -0.171 4.304 4.470 0.010 0.000 0.238 361 S C 1.038 175.482 174.600 -0.260 0.000 0.998 361 S CA 1.810 59.594 58.200 -0.692 0.000 0.957 361 S CB -0.555 61.661 63.200 -1.641 0.000 0.764 361 S HN 1.170 nan 8.310 nan 0.000 0.514 362 H N -0.565 118.339 119.070 -0.277 0.000 2.542 362 H HA 0.470 5.032 4.556 0.009 0.000 0.283 362 H C 1.555 176.781 175.328 -0.169 0.000 1.059 362 H CA -0.108 55.786 56.048 -0.256 0.000 1.162 362 H CB -0.976 28.607 29.762 -0.298 0.000 1.539 362 H HN 0.324 nan 8.280 nan 0.000 0.543 363 G N 1.727 110.381 108.800 -0.242 0.000 2.469 363 G HA2 -0.225 3.740 3.960 0.010 0.000 0.219 363 G HA3 -0.225 3.740 3.960 0.010 0.000 0.219 363 G C 1.658 176.475 174.900 -0.137 0.000 1.150 363 G CA 1.074 46.053 45.100 -0.201 0.000 0.763 363 G HN 0.422 nan 8.290 nan 0.000 0.561 364 I N 0.402 120.933 120.570 -0.065 0.000 2.142 364 I HA -0.103 4.073 4.170 0.010 0.000 0.240 364 I C 2.634 178.658 176.117 -0.155 0.000 1.078 364 I CA 1.046 62.314 61.300 -0.052 0.000 1.343 364 I CB -0.121 37.925 38.000 0.076 0.000 1.046 364 I HN 0.080 nan 8.210 nan 0.000 0.405 365 E N -0.238 119.900 120.200 -0.103 0.000 2.208 365 E HA -0.237 4.119 4.350 0.010 0.000 0.193 365 E C 1.629 178.139 176.600 -0.151 0.000 0.988 365 E CA 0.853 57.246 56.400 -0.012 0.000 0.828 365 E CB -0.365 29.418 29.700 0.138 0.000 0.763 365 E HN 0.603 nan 8.360 nan 0.000 0.478 366 W N 1.838 122.863 121.300 -0.458 0.000 2.379 366 W HA -0.052 4.614 4.660 0.010 0.000 0.307 366 W C 2.328 178.438 176.519 -0.682 0.000 1.200 366 W CA 2.087 59.130 57.345 -0.504 0.000 1.297 366 W CB -0.463 28.627 29.460 -0.617 0.000 1.140 366 W HN 0.031 nan 8.180 nan 0.000 0.507 367 A N 0.970 123.207 122.820 -0.971 0.000 1.883 367 A HA -0.200 4.125 4.320 0.010 0.000 0.217 367 A C 2.080 178.847 177.584 -1.362 0.000 1.186 367 A CA 1.934 52.973 52.037 -1.665 0.000 0.624 367 A CB -0.829 17.277 19.000 -1.491 0.000 0.822 367 A HN 0.390 nan 8.150 nan 0.000 0.444 368 R N -0.984 118.914 120.500 -1.003 0.000 2.148 368 R HA -0.076 4.270 4.340 0.010 0.000 0.227 368 R C 2.295 177.864 176.300 -1.218 0.000 1.103 368 R CA 0.883 56.347 56.100 -1.060 0.000 0.983 368 R CB -0.459 29.272 30.300 -0.948 0.000 0.874 368 R HN 0.553 nan 8.270 nan 0.000 0.451 369 G N 0.788 108.937 108.800 -1.084 0.000 2.403 369 G HA2 -0.201 3.764 3.960 0.010 0.000 0.216 369 G HA3 -0.201 3.764 3.960 0.010 0.000 0.216 369 G C 1.415 175.906 174.900 -0.681 0.000 1.154 369 G CA 0.258 44.943 45.100 -0.691 0.000 0.784 369 G HN 0.047 nan 8.290 nan 0.000 0.538 370 M N 0.431 119.464 119.600 -0.944 0.000 2.132 370 M HA 0.117 4.603 4.480 0.010 0.000 0.263 370 M C 2.602 178.620 176.300 -0.470 0.000 1.065 370 M CA 0.859 55.722 55.300 -0.729 0.000 1.122 370 M CB -0.982 31.070 32.600 -0.914 0.000 1.365 370 M HN 0.222 nan 8.290 nan 0.000 0.411 371 I N 0.120 120.284 120.570 -0.677 0.000 2.226 371 I HA -0.239 3.937 4.170 0.010 0.000 0.245 371 I C 2.613 178.479 176.117 -0.418 0.000 1.100 371 I CA 1.071 61.978 61.300 -0.655 0.000 1.374 371 I CB -0.609 36.748 38.000 -1.071 0.000 1.057 371 I HN 0.201 nan 8.210 nan 0.000 0.413 372 A N 0.849 123.372 122.820 -0.494 0.000 1.883 372 A HA -0.192 4.134 4.320 0.010 0.000 0.217 372 A C 2.147 179.763 177.584 0.053 0.000 1.186 372 A CA 1.597 53.469 52.037 -0.275 0.000 0.624 372 A CB -0.719 18.108 19.000 -0.289 0.000 0.822 372 A HN 0.278 nan 8.150 nan 0.000 0.444 373 L N -0.462 120.764 121.223 0.004 0.000 2.027 373 L HA -0.071 4.275 4.340 0.010 0.000 0.206 373 L C 3.005 180.023 176.870 0.247 0.000 1.074 373 L CA 1.933 56.863 54.840 0.150 0.000 0.745 373 L CB -1.118 40.910 42.059 -0.051 0.000 0.898 373 L HN 0.392 nan 8.230 nan 0.000 0.433 374 A N -1.622 121.308 122.820 0.182 0.000 1.933 374 A HA -0.200 4.125 4.320 0.010 0.000 0.218 374 A C 2.365 180.018 177.584 0.114 0.000 1.175 374 A CA 2.252 54.409 52.037 0.200 0.000 0.628 374 A CB -0.940 18.172 19.000 0.186 0.000 0.814 374 A HN 0.440 nan 8.150 nan 0.000 0.444 375 T N -0.035 114.603 114.554 0.140 0.000 2.737 375 T HA -0.114 4.242 4.350 0.010 0.000 0.265 375 T C 1.929 176.690 174.700 0.102 0.000 1.038 375 T CA 1.690 63.914 62.100 0.207 0.000 1.144 375 T CB -0.302 68.759 68.868 0.321 0.000 0.866 375 T HN 0.442 nan 8.240 nan 0.000 0.434 376 M N 0.836 120.543 119.600 0.179 0.000 2.267 376 M HA -0.076 4.410 4.480 0.010 0.000 0.263 376 M C 1.891 178.164 176.300 -0.046 0.000 1.063 376 M CA 1.205 56.590 55.300 0.142 0.000 1.090 376 M CB -0.169 32.612 32.600 0.302 0.000 1.392 376 M HN 0.078 nan 8.290 nan 0.000 0.422 377 Q N -0.173 119.531 119.800 -0.160 0.000 2.320 377 Q HA 0.176 4.522 4.340 0.010 0.000 0.201 377 Q C 0.648 176.431 176.000 -0.361 0.000 0.910 377 Q CA 0.457 56.096 55.803 -0.274 0.000 0.946 377 Q CB 0.434 29.069 28.738 -0.171 0.000 1.062 377 Q HN 0.652 nan 8.270 nan 0.000 0.503 378 G N 2.775 111.173 108.800 -0.669 0.000 2.368 378 G HA2 -0.271 3.695 3.960 0.010 0.000 0.290 378 G HA3 -0.271 3.695 3.960 0.010 0.000 0.290 378 G C 0.239 174.667 174.900 -0.787 0.000 1.098 378 G CA 0.431 44.692 45.100 -1.398 0.000 1.073 378 G HN 0.421 nan 8.290 nan 0.000 0.511 379 M N -0.695 118.644 119.600 -0.435 0.000 2.251 379 M HA 0.466 4.952 4.480 0.010 0.000 0.343 379 M C 1.444 177.793 176.300 0.083 0.000 1.245 379 M CA 1.373 56.638 55.300 -0.058 0.000 1.061 379 M CB 0.836 33.509 32.600 0.121 0.000 1.723 379 M HN 1.672 nan 8.290 nan 0.000 0.449 380 G N 2.388 111.216 108.800 0.047 0.000 2.339 380 G HA2 -0.213 3.752 3.960 0.010 0.000 0.209 380 G HA3 -0.213 3.752 3.960 0.010 0.000 0.209 380 G C -0.010 174.909 174.900 0.031 0.000 1.015 380 G CA 0.072 45.215 45.100 0.071 0.000 0.635 380 G HN 1.026 nan 8.290 nan 0.000 0.499 381 K N 1.338 121.733 120.400 -0.008 0.000 2.168 381 K HA 0.575 4.901 4.320 0.010 0.000 0.258 381 K C -2.806 173.739 176.600 -0.092 0.000 1.010 381 K CA -1.578 54.683 56.287 -0.043 0.000 0.929 381 K CB 0.911 33.375 32.500 -0.060 0.000 0.998 381 K HN 0.058 nan 8.250 nan 0.000 0.479 382 P HA -0.038 nan 4.420 nan 0.000 0.262 382 P C 0.396 177.542 177.300 -0.257 0.000 1.182 382 P CA 1.276 64.236 63.100 -0.234 0.000 0.761 382 P CB 0.470 31.889 31.700 -0.470 0.000 0.795 383 G N 1.712 110.465 108.800 -0.079 0.000 2.159 383 G HA2 -0.214 3.752 3.960 0.010 0.000 0.256 383 G HA3 -0.214 3.752 3.960 0.010 0.000 0.256 383 G C 0.225 174.843 174.900 -0.469 0.000 0.977 383 G CA 0.223 45.282 45.100 -0.069 0.000 0.652 383 G HN 0.791 nan 8.290 nan 0.000 0.531 384 S N -0.171 115.208 115.700 -0.535 0.000 2.750 384 S HA 0.670 5.146 4.470 0.010 0.000 0.276 384 S C -0.838 173.536 174.600 -0.377 0.000 1.165 384 S CA -0.069 57.829 58.200 -0.503 0.000 1.047 384 S CB 1.128 64.170 63.200 -0.263 0.000 1.056 384 S HN 0.695 nan 8.310 nan 0.000 0.481 385 N N 2.544 121.025 118.700 -0.366 0.000 3.356 385 N HA 0.285 5.031 4.740 0.010 0.000 0.246 385 N C -1.853 173.749 175.510 0.153 0.000 1.480 385 N CA -0.525 52.515 53.050 -0.016 0.000 0.877 385 N CB 1.443 39.996 38.487 0.109 0.000 1.431 385 N HN 0.661 nan 8.380 nan 0.000 0.500 386 M N 1.591 121.316 119.600 0.209 0.000 2.080 386 M HA 0.387 4.873 4.480 0.010 0.000 0.350 386 M C -1.654 174.824 176.300 0.296 0.000 1.173 386 M CA -0.454 54.979 55.300 0.221 0.000 1.052 386 M CB 0.535 33.244 32.600 0.182 0.000 1.577 386 M HN 0.509 nan 8.290 nan 0.000 0.455 387 W N 3.309 124.645 121.300 0.061 0.000 3.405 387 W HA 0.381 5.046 4.660 0.009 0.000 0.329 387 W C -1.051 175.408 176.519 -0.100 0.000 1.142 387 W CA -0.612 56.723 57.345 -0.016 0.000 1.235 387 W CB 1.612 31.089 29.460 0.029 0.000 1.341 387 W HN 0.514 nan 8.180 nan 0.000 0.481 388 S N 2.288 117.743 115.700 -0.408 0.000 2.577 388 S HA 0.036 4.512 4.470 0.010 0.000 0.219 388 S C 1.372 175.557 174.600 -0.692 0.000 0.962 388 S CA 0.829 58.758 58.200 -0.451 0.000 0.921 388 S CB -0.023 63.062 63.200 -0.192 0.000 0.789 388 S HN 1.021 nan 8.310 nan 0.000 0.497 389 T N -1.139 112.468 114.554 -1.578 0.000 7.578 389 T HA -0.288 4.068 4.350 0.010 0.000 0.299 389 T C 1.124 175.511 174.700 -0.521 0.000 2.097 389 T CA 2.044 63.264 62.100 -1.466 0.000 3.248 389 T CB -2.682 65.637 68.868 -0.915 0.000 2.014 389 T HN 0.578 nan 8.240 nan 0.000 1.198 390 T N -2.508 111.844 114.554 -0.337 0.000 3.039 390 T HA 0.343 4.699 4.350 0.010 0.000 0.250 390 T C 0.941 175.610 174.700 -0.052 0.000 1.052 390 T CA 0.371 62.380 62.100 -0.150 0.000 1.125 390 T CB 0.224 69.001 68.868 -0.152 0.000 0.908 390 T HN 0.788 nan 8.240 nan 0.000 0.473 391 Q N -0.011 119.795 119.800 0.009 0.000 2.527 391 Q HA 0.563 4.909 4.340 0.010 0.000 0.220 391 Q C 0.821 176.944 176.000 0.204 0.000 1.014 391 Q CA -0.429 55.389 55.803 0.024 0.000 0.978 391 Q CB 1.130 29.799 28.738 -0.115 0.000 1.245 391 Q HN 0.436 nan 8.270 nan 0.000 0.513 392 G N -0.723 108.108 108.800 0.052 0.000 2.175 392 G HA2 -0.228 3.738 3.960 0.010 0.000 0.244 392 G HA3 -0.228 3.738 3.960 0.010 0.000 0.244 392 G C 0.046 174.944 174.900 -0.003 0.000 0.982 392 G CA 0.023 45.139 45.100 0.026 0.000 0.641 392 G HN 0.350 nan 8.290 nan 0.000 0.527 393 V N 1.773 121.680 119.914 -0.011 0.000 2.673 393 V HA 0.271 4.397 4.120 0.010 0.000 0.303 393 V C -1.008 174.924 176.094 -0.270 0.000 1.046 393 V CA -0.086 62.086 62.300 -0.214 0.000 1.126 393 V CB 1.022 32.776 31.823 -0.116 0.000 0.934 393 V HN 0.179 nan 8.190 nan 0.000 0.487 394 P HA 0.200 nan 4.420 nan 0.000 0.238 394 P C -0.183 176.819 177.300 -0.498 0.000 1.714 394 P CA 0.128 62.911 63.100 -0.528 0.000 0.908 394 P CB -0.170 31.227 31.700 -0.505 0.000 1.893 395 L N -0.276 120.722 121.223 -0.376 0.000 2.468 395 L HA 0.275 4.621 4.340 0.010 0.000 0.254 395 L C 1.050 177.763 176.870 -0.263 0.000 1.171 395 L CA -0.666 54.097 54.840 -0.128 0.000 0.809 395 L CB 0.276 42.454 42.059 0.197 0.000 1.155 395 L HN -0.049 nan 8.230 nan 0.000 0.473 396 D N -0.262 120.123 120.400 -0.026 0.000 2.416 396 D HA 0.017 4.663 4.640 0.010 0.000 0.240 396 D C 0.707 177.169 176.300 0.270 0.000 1.250 396 D CA 0.371 54.398 54.000 0.045 0.000 0.967 396 D CB 0.094 40.961 40.800 0.111 0.000 1.059 396 D HN 0.286 nan 8.370 nan 0.000 0.512 397 Y N 1.371 121.871 120.300 0.333 0.000 2.497 397 Y HA -0.077 4.479 4.550 0.009 0.000 0.292 397 Y C 1.934 178.052 175.900 0.363 0.000 1.137 397 Y CA 0.176 58.531 58.100 0.424 0.000 1.285 397 Y CB 0.286 38.944 38.460 0.329 0.000 0.991 397 Y HN 0.400 nan 8.280 nan 0.000 0.556 398 E N 0.088 120.535 120.200 0.412 0.000 2.285 398 E HA -0.105 4.251 4.350 0.010 0.000 0.194 398 E C 0.048 176.867 176.600 0.365 0.000 0.997 398 E CA -0.033 56.563 56.400 0.327 0.000 0.845 398 E CB 0.027 29.868 29.700 0.234 0.000 0.782 398 E HN 0.212 nan 8.360 nan 0.000 0.491 399 F N 1.282 121.385 119.950 0.255 0.000 2.456 399 F HA 0.112 4.645 4.527 0.010 0.000 0.358 399 F C -0.452 175.529 175.800 0.300 0.000 1.095 399 F CA -0.666 57.485 58.000 0.252 0.000 1.216 399 F CB 0.359 39.482 39.000 0.206 0.000 1.125 399 F HN -0.158 nan 8.300 nan 0.000 0.549 400 Y N 7.964 127.974 120.300 -0.483 0.000 2.331 400 Y HA 0.485 5.041 4.550 0.010 0.000 0.338 400 Y C -1.874 173.799 175.900 -0.377 0.000 0.976 400 Y CA -1.460 56.475 58.100 -0.276 0.000 1.137 400 Y CB 0.760 39.140 38.460 -0.133 0.000 1.172 400 Y HN 0.559 nan 8.280 nan 0.000 0.478 401 F N 8.868 128.250 119.950 -0.946 0.000 2.607 401 F HA 0.563 5.096 4.527 0.010 0.000 0.322 401 F C -2.763 172.597 175.800 -0.733 0.000 1.176 401 F CA -2.586 54.959 58.000 -0.757 0.000 0.977 401 F CB 1.708 40.568 39.000 -0.233 0.000 1.242 401 F HN 0.385 nan 8.300 nan 0.000 0.465 402 P HA 0.241 nan 4.420 nan 0.000 0.268 402 P C -0.139 176.973 177.300 -0.314 0.000 1.205 402 P CA 0.047 62.704 63.100 -0.739 0.000 0.771 402 P CB 0.774 31.757 31.700 -1.194 0.000 0.858 403 G N 1.209 109.897 108.800 -0.187 0.000 2.522 403 G HA2 0.253 4.218 3.960 0.010 0.000 0.304 403 G HA3 0.253 4.218 3.960 0.010 0.000 0.304 403 G C 0.196 174.883 174.900 -0.354 0.000 1.210 403 G CA -0.509 44.464 45.100 -0.212 0.000 0.960 403 G HN 0.565 nan 8.290 nan 0.000 0.497 404 Y N -1.664 118.394 120.300 -0.404 0.000 2.421 404 Y HA 0.182 4.738 4.550 0.010 0.000 0.292 404 Y C 2.356 177.940 175.900 -0.528 0.000 1.136 404 Y CA 0.746 58.496 58.100 -0.583 0.000 1.255 404 Y CB -0.693 37.045 38.460 -1.204 0.000 0.991 404 Y HN 0.328 nan 8.280 nan 0.000 0.552 405 A N 0.926 123.305 122.820 -0.734 0.000 2.209 405 A HA -0.058 4.268 4.320 0.010 0.000 0.212 405 A C 1.711 179.165 177.584 -0.217 0.000 1.158 405 A CA 0.799 52.462 52.037 -0.623 0.000 0.742 405 A CB -0.683 17.807 19.000 -0.850 0.000 0.790 405 A HN 0.620 nan 8.150 nan 0.000 0.472 406 E N -1.007 119.117 120.200 -0.128 0.000 2.463 406 E HA 0.238 4.594 4.350 0.010 0.000 0.191 406 E C 1.275 177.985 176.600 0.184 0.000 1.083 406 E CA 0.238 56.682 56.400 0.073 0.000 0.872 406 E CB -0.204 29.538 29.700 0.071 0.000 0.966 406 E HN 0.702 nan 8.360 nan 0.000 0.491 407 G N 0.566 109.483 108.800 0.195 0.000 2.253 407 G HA2 -0.374 3.592 3.960 0.010 0.000 0.251 407 G HA3 -0.374 3.592 3.960 0.010 0.000 0.251 407 G C 0.913 176.013 174.900 0.333 0.000 0.998 407 G CA -0.014 45.273 45.100 0.311 0.000 0.621 407 G HN 0.713 nan 8.290 nan 0.000 0.524 408 G N 0.800 109.803 108.800 0.340 0.000 2.651 408 G HA2 -0.285 3.680 3.960 0.010 0.000 0.315 408 G HA3 -0.285 3.680 3.960 0.010 0.000 0.315 408 G C 1.358 176.530 174.900 0.454 0.000 1.258 408 G CA 2.395 47.774 45.100 0.466 0.000 1.002 408 G HN 1.986 nan 8.290 nan 0.000 0.551 409 I N 0.104 120.779 120.570 0.175 0.000 3.564 409 I HA 0.271 4.447 4.170 0.010 0.000 0.294 409 I C 2.281 178.481 176.117 0.138 0.000 1.289 409 I CA 1.627 62.905 61.300 -0.036 0.000 1.325 409 I CB -0.047 37.446 38.000 -0.845 0.000 1.039 409 I HN 0.503 nan 8.210 nan 0.000 0.474 410 S N 1.212 117.036 115.700 0.206 0.000 2.388 410 S HA 0.176 4.652 4.470 0.010 0.000 0.223 410 S C 1.905 176.546 174.600 0.068 0.000 1.034 410 S CA 0.621 58.910 58.200 0.149 0.000 0.963 410 S CB -0.709 62.614 63.200 0.206 0.000 0.827 410 S HN 0.765 nan 8.310 nan 0.000 0.481 411 G N 1.891 110.802 108.800 0.185 0.000 2.179 411 G HA2 -0.252 3.714 3.960 0.010 0.000 0.257 411 G HA3 -0.252 3.714 3.960 0.010 0.000 0.257 411 G C -0.228 174.605 174.900 -0.111 0.000 1.010 411 G CA 0.346 45.447 45.100 0.001 0.000 0.736 411 G HN 0.680 nan 8.290 nan 0.000 0.513 412 D N -0.047 120.344 120.400 -0.016 0.000 2.348 412 D HA 0.276 4.922 4.640 0.010 0.000 0.259 412 D C 1.520 177.793 176.300 -0.046 0.000 1.296 412 D CA -0.145 53.808 54.000 -0.079 0.000 0.931 412 D CB -0.124 40.603 40.800 -0.122 0.000 1.067 412 D HN 0.174 nan 8.370 nan 0.000 0.503 413 C N 2.869 122.120 119.300 -0.082 0.000 2.472 413 C HA -0.008 4.458 4.460 0.010 0.000 0.278 413 C C 2.085 177.079 174.990 0.007 0.000 1.447 413 C CA 0.085 59.081 59.018 -0.036 0.000 1.773 413 C CB -0.836 26.860 27.740 -0.073 0.000 1.793 413 C HN 0.728 nan 8.230 nan 0.000 0.544 414 E N 0.464 120.639 120.200 -0.043 0.000 2.389 414 E HA 0.041 4.397 4.350 0.010 0.000 0.199 414 E C 1.349 177.924 176.600 -0.041 0.000 0.978 414 E CA 0.431 56.811 56.400 -0.034 0.000 0.912 414 E CB 0.108 29.760 29.700 -0.079 0.000 0.907 414 E HN 0.526 nan 8.360 nan 0.000 0.494 415 N N 0.369 119.007 118.700 -0.103 0.000 2.187 415 N HA 0.068 4.813 4.740 0.010 0.000 0.212 415 N C -0.530 175.105 175.510 0.208 0.000 1.152 415 N CA 0.445 53.438 53.050 -0.094 0.000 0.872 415 N CB 1.510 39.645 38.487 -0.587 0.000 1.025 415 N HN 0.106 nan 8.380 nan 0.000 0.514 416 S N -1.288 114.552 115.700 0.233 0.000 2.671 416 S HA 0.652 5.128 4.470 0.010 0.000 0.277 416 S C -0.222 174.535 174.600 0.261 0.000 1.165 416 S CA -0.684 57.729 58.200 0.354 0.000 0.822 416 S CB 1.781 65.211 63.200 0.384 0.000 1.150 416 S HN -0.039 nan 8.310 nan 0.000 0.479 417 A N 0.112 123.080 122.820 0.246 0.000 2.411 417 A HA 0.680 5.006 4.320 0.010 0.000 0.251 417 A C 1.749 179.514 177.584 0.300 0.000 1.317 417 A CA 0.384 52.602 52.037 0.302 0.000 0.904 417 A CB -1.362 17.845 19.000 0.346 0.000 0.993 417 A HN 1.381 nan 8.150 nan 0.000 0.504 418 A N -0.153 122.799 122.820 0.220 0.000 1.978 418 A HA 0.036 4.362 4.320 0.010 0.000 0.220 418 A C 2.207 179.798 177.584 0.012 0.000 1.170 418 A CA 1.746 53.883 52.037 0.166 0.000 0.636 418 A CB -0.915 18.159 19.000 0.122 0.000 0.810 418 A HN 0.785 nan 8.150 nan 0.000 0.448 419 G N -1.815 107.012 108.800 0.044 0.000 2.498 419 G HA2 -0.154 3.812 3.960 0.010 0.000 0.219 419 G HA3 -0.154 3.812 3.960 0.010 0.000 0.219 419 G C 1.299 176.408 174.900 0.347 0.000 1.119 419 G CA 0.947 46.087 45.100 0.067 0.000 0.766 419 G HN 0.493 nan 8.290 nan 0.000 0.552 420 F N 0.319 120.325 119.950 0.093 0.000 2.113 420 F HA 0.163 4.695 4.527 0.010 0.000 0.297 420 F C 2.247 178.043 175.800 -0.007 0.000 1.103 420 F CA 2.096 60.036 58.000 -0.099 0.000 1.248 420 F CB 0.262 38.897 39.000 -0.607 0.000 0.999 420 F HN 0.146 nan 8.300 nan 0.000 0.475 421 K N -3.056 117.424 120.400 0.133 0.000 3.019 421 K HA -0.035 4.291 4.320 0.010 0.000 0.192 421 K C 1.817 178.498 176.600 0.136 0.000 1.680 421 K CA 0.160 56.496 56.287 0.082 0.000 1.375 421 K CB -0.875 31.477 32.500 -0.247 0.000 1.968 421 K HN 0.064 nan 8.250 nan 0.000 0.624 422 F N 2.820 122.794 119.950 0.041 0.000 2.091 422 F HA -0.129 4.404 4.527 0.010 0.000 0.299 422 F C 1.999 177.716 175.800 -0.138 0.000 1.103 422 F CA 2.140 60.137 58.000 -0.004 0.000 1.228 422 F CB -0.511 38.507 39.000 0.031 0.000 0.984 422 F HN 0.203 nan 8.300 nan 0.000 0.477 423 A N -0.266 122.359 122.820 -0.326 0.000 1.917 423 A HA -0.269 4.057 4.320 0.010 0.000 0.219 423 A C 2.121 179.409 177.584 -0.494 0.000 1.182 423 A CA 1.996 53.762 52.037 -0.451 0.000 0.633 423 A CB -1.833 16.757 19.000 -0.683 0.000 0.819 423 A HN 0.660 nan 8.150 nan 0.000 0.448 424 W N -0.695 120.530 121.300 -0.124 0.000 2.392 424 W HA -0.048 4.617 4.660 0.010 0.000 0.279 424 W C 2.485 178.871 176.519 -0.222 0.000 1.225 424 W CA 0.989 58.240 57.345 -0.155 0.000 1.233 424 W CB -0.157 29.192 29.460 -0.185 0.000 1.122 424 W HN 0.220 nan 8.180 nan 0.000 0.561 425 R N -0.837 119.555 120.500 -0.181 0.000 2.112 425 R HA 0.028 4.374 4.340 0.010 0.000 0.216 425 R C 2.084 178.094 176.300 -0.483 0.000 1.080 425 R CA 1.071 57.003 56.100 -0.280 0.000 0.996 425 R CB -0.455 29.699 30.300 -0.244 0.000 0.902 425 R HN 0.097 nan 8.270 nan 0.000 0.449 426 M N -0.180 118.917 119.600 -0.838 0.000 2.236 426 M HA 0.085 4.570 4.480 0.010 0.000 0.266 426 M C -0.436 175.297 176.300 -0.945 0.000 1.070 426 M CA 1.521 56.183 55.300 -1.064 0.000 1.137 426 M CB 0.456 32.067 32.600 -1.648 0.000 1.378 426 M HN -0.180 nan 8.290 nan 0.000 0.426 427 F N 0.203 119.953 119.950 -0.334 0.000 2.492 427 F HA 0.309 4.842 4.527 0.010 0.000 0.327 427 F C 0.625 176.285 175.800 -0.234 0.000 1.079 427 F CA -0.949 56.892 58.000 -0.265 0.000 0.967 427 F CB 1.054 39.906 39.000 -0.248 0.000 1.169 427 F HN 0.145 nan 8.300 nan 0.000 0.472 428 D N -0.623 119.717 120.400 -0.099 0.000 2.469 428 D HA 0.171 4.816 4.640 0.010 0.000 0.213 428 D C 1.439 177.656 176.300 -0.139 0.000 1.135 428 D CA 0.213 54.142 54.000 -0.118 0.000 0.834 428 D CB 0.272 40.986 40.800 -0.143 0.000 1.009 428 D HN 0.778 nan 8.370 nan 0.000 0.507 429 G N 0.836 109.496 108.800 -0.232 0.000 2.233 429 G HA2 -0.389 3.577 3.960 0.010 0.000 0.270 429 G HA3 -0.389 3.577 3.960 0.010 0.000 0.270 429 G C 0.820 175.648 174.900 -0.121 0.000 1.011 429 G CA 1.150 46.152 45.100 -0.164 0.000 0.762 429 G HN 0.500 nan 8.290 nan 0.000 0.511 430 K N -2.417 117.794 120.400 -0.315 0.000 2.735 430 K HA 0.141 4.466 4.320 0.010 0.000 0.197 430 K C 2.297 178.860 176.600 -0.063 0.000 1.468 430 K CA 0.882 57.124 56.287 -0.076 0.000 1.109 430 K CB 0.225 32.692 32.500 -0.056 0.000 1.732 430 K HN 0.380 nan 8.250 nan 0.000 0.541 431 T N -2.057 112.353 114.554 -0.241 0.000 2.959 431 T HA 0.103 4.459 4.350 0.010 0.000 0.254 431 T C 0.516 175.131 174.700 -0.142 0.000 1.003 431 T CA 0.062 62.104 62.100 -0.097 0.000 0.950 431 T CB 0.770 69.587 68.868 -0.085 0.000 1.090 431 T HN 0.005 nan 8.240 nan 0.000 0.503 432 T N 0.964 115.254 114.554 -0.440 0.000 2.916 432 T HA 0.667 5.023 4.350 0.010 0.000 0.298 432 T C -2.081 172.436 174.700 -0.305 0.000 1.031 432 T CA -0.724 61.287 62.100 -0.148 0.000 0.993 432 T CB 0.893 69.740 68.868 -0.036 0.000 1.045 432 T HN 0.157 nan 8.240 nan 0.000 0.454 433 F N 3.810 123.963 119.950 0.338 0.000 2.577 433 F HA 0.637 5.170 4.527 0.010 0.000 0.318 433 F C -2.230 173.411 175.800 -0.266 0.000 1.065 433 F CA -2.382 55.662 58.000 0.073 0.000 0.929 433 F CB 1.423 40.427 39.000 0.006 0.000 1.237 433 F HN 0.349 nan 8.300 nan 0.000 0.468 434 P HA 0.179 nan 4.420 nan 0.000 0.274 434 P C -0.852 176.294 177.300 -0.256 0.000 1.256 434 P CA -0.526 62.074 63.100 -0.834 0.000 0.795 434 P CB 0.864 32.053 31.700 -0.852 0.000 1.038 435 S N 0.610 116.199 115.700 -0.185 0.000 2.399 435 S HA 0.492 4.968 4.470 0.010 0.000 0.215 435 S C -2.683 171.852 174.600 -0.109 0.000 1.456 435 S CA -1.726 56.425 58.200 -0.081 0.000 1.199 435 S CB -0.484 62.714 63.200 -0.004 0.000 1.063 435 S HN 0.134 nan 8.310 nan 0.000 0.476 436 P HA 0.357 nan 4.420 nan 0.000 0.276 436 P C -0.953 176.279 177.300 -0.112 0.000 1.252 436 P CA -0.523 62.502 63.100 -0.125 0.000 0.802 436 P CB 0.956 32.592 31.700 -0.108 0.000 1.035 437 S N 0.785 116.404 115.700 -0.134 0.000 2.519 437 S HA 0.317 4.793 4.470 0.010 0.000 0.309 437 S C 0.559 175.094 174.600 -0.108 0.000 1.100 437 S CA -0.672 57.456 58.200 -0.121 0.000 1.059 437 S CB -0.064 63.030 63.200 -0.176 0.000 1.008 437 S HN 0.458 nan 8.310 nan 0.000 0.478 438 N N 5.292 123.952 118.700 -0.067 0.000 2.270 438 N HA 0.135 4.881 4.740 0.010 0.000 0.198 438 N C 0.739 176.228 175.510 -0.035 0.000 1.117 438 N CA 0.100 53.129 53.050 -0.036 0.000 0.845 438 N CB -0.096 38.392 38.487 0.003 0.000 0.980 438 N HN 0.586 nan 8.380 nan 0.000 0.486 439 L N -0.979 120.178 121.223 -0.111 0.000 2.547 439 L HA 0.230 4.575 4.340 0.010 0.000 0.218 439 L C 0.427 177.139 176.870 -0.264 0.000 1.048 439 L CA -0.002 54.724 54.840 -0.190 0.000 0.859 439 L CB -0.068 41.860 42.059 -0.218 0.000 1.128 439 L HN -0.008 nan 8.230 nan 0.000 0.483 440 N N 1.220 119.726 118.700 -0.324 0.000 3.245 440 N HA 0.072 4.818 4.740 0.010 0.000 0.296 440 N C -0.622 174.752 175.510 -0.226 0.000 1.254 440 N CA 0.368 53.218 53.050 -0.333 0.000 1.190 440 N CB 0.030 38.211 38.487 -0.510 0.000 1.460 440 N HN 0.047 nan 8.380 nan 0.000 0.538 441 T N -1.150 113.319 114.554 -0.141 0.000 2.821 441 T HA 0.260 4.615 4.350 0.010 0.000 0.306 441 T C 0.911 175.606 174.700 -0.008 0.000 1.313 441 T CA -0.479 61.569 62.100 -0.087 0.000 1.012 441 T CB 0.825 69.653 68.868 -0.065 0.000 1.298 441 T HN 0.096 nan 8.240 nan 0.000 0.502 442 S N 1.097 116.813 115.700 0.027 0.000 2.383 442 S HA -0.050 4.425 4.470 0.010 0.000 0.229 442 S C 2.004 176.740 174.600 0.226 0.000 1.030 442 S CA 1.526 59.837 58.200 0.184 0.000 1.002 442 S CB -0.433 62.819 63.200 0.087 0.000 0.829 442 S HN 0.814 nan 8.310 nan 0.000 0.467 443 A N 0.745 123.635 122.820 0.117 0.000 2.238 443 A HA 0.481 4.806 4.320 0.010 0.000 0.208 443 A C 1.313 179.006 177.584 0.183 0.000 1.177 443 A CA 0.660 52.780 52.037 0.139 0.000 0.804 443 A CB -0.424 18.631 19.000 0.092 0.000 0.823 443 A HN 0.475 nan 8.150 nan 0.000 0.482 444 G N -0.907 107.952 108.800 0.099 0.000 3.182 444 G HA2 0.463 4.428 3.960 0.010 0.000 0.167 444 G HA3 0.463 4.428 3.960 0.010 0.000 0.167 444 G C -0.234 174.509 174.900 -0.261 0.000 1.537 444 G CA -0.144 44.909 45.100 -0.077 0.000 1.046 444 G HN 0.390 nan 8.290 nan 0.000 0.580 445 Q N -0.488 119.045 119.800 -0.445 0.000 2.331 445 Q HA 0.458 4.804 4.340 0.010 0.000 0.272 445 Q C -1.475 174.512 176.000 -0.020 0.000 1.062 445 Q CA -0.914 54.748 55.803 -0.235 0.000 0.806 445 Q CB 1.773 30.248 28.738 -0.439 0.000 1.312 445 Q HN 0.915 nan 8.270 nan 0.000 0.431 446 H N 3.040 122.145 119.070 0.057 0.000 2.990 446 H HA 0.667 5.229 4.556 0.010 0.000 0.336 446 H C -1.422 173.995 175.328 0.149 0.000 1.306 446 H CA -0.843 55.230 56.048 0.042 0.000 1.118 446 H CB 1.271 31.045 29.762 0.019 0.000 1.856 446 H HN 0.741 nan 8.280 nan 0.000 0.538 447 I N -1.883 118.540 120.570 -0.246 0.000 2.865 447 I HA 0.574 4.750 4.170 0.010 0.000 0.302 447 I C -3.247 172.563 176.117 -0.510 0.000 1.140 447 I CA -2.869 58.075 61.300 -0.593 0.000 1.021 447 I CB 2.990 40.613 38.000 -0.628 0.000 1.233 447 I HN 0.177 nan 8.210 nan 0.000 0.427 448 P HA 0.234 nan 4.420 nan 0.000 0.276 448 P C 0.130 177.238 177.300 -0.320 0.000 1.235 448 P CA -0.341 62.483 63.100 -0.461 0.000 0.772 448 P CB 1.054 32.418 31.700 -0.561 0.000 0.871 449 R N 3.630 124.036 120.500 -0.156 0.000 2.105 449 R HA -0.126 4.220 4.340 0.010 0.000 0.239 449 R C 1.474 177.686 176.300 -0.146 0.000 1.135 449 R CA 1.544 57.565 56.100 -0.132 0.000 0.967 449 R CB -0.658 29.603 30.300 -0.064 0.000 0.861 449 R HN 0.436 nan 8.270 nan 0.000 0.442 450 L N 0.295 121.451 121.223 -0.111 0.000 2.456 450 L HA -0.072 4.274 4.340 0.010 0.000 0.224 450 L C 1.233 177.944 176.870 -0.265 0.000 1.148 450 L CA 0.926 55.713 54.840 -0.088 0.000 0.825 450 L CB 0.031 42.101 42.059 0.018 0.000 0.937 450 L HN 0.060 nan 8.230 nan 0.000 0.450 451 K N -0.516 119.626 120.400 -0.429 0.000 2.564 451 K HA 0.298 4.624 4.320 0.010 0.000 0.205 451 K C 1.413 177.579 176.600 -0.723 0.000 1.053 451 K CA -0.039 55.821 56.287 -0.712 0.000 1.072 451 K CB 0.707 32.551 32.500 -1.093 0.000 0.822 451 K HN 0.194 nan 8.250 nan 0.000 0.497 452 I N 1.808 122.026 120.570 -0.586 0.000 2.194 452 I HA -0.240 3.936 4.170 0.010 0.000 0.246 452 I C -0.855 174.873 176.117 -0.650 0.000 1.093 452 I CA 1.594 62.543 61.300 -0.585 0.000 1.355 452 I CB -1.095 36.662 38.000 -0.405 0.000 1.046 452 I HN 0.048 nan 8.210 nan 0.000 0.413 453 P HA -0.162 nan 4.420 nan 0.000 0.215 453 P C 1.288 178.269 177.300 -0.532 0.000 1.157 453 P CA 1.395 64.092 63.100 -0.671 0.000 0.868 453 P CB 0.034 31.255 31.700 -0.798 0.000 0.788 454 E N -1.155 118.709 120.200 -0.561 0.000 2.110 454 E HA -0.136 4.219 4.350 0.010 0.000 0.193 454 E C 2.101 178.485 176.600 -0.360 0.000 0.988 454 E CA 1.010 57.138 56.400 -0.453 0.000 0.804 454 E CB -1.406 27.935 29.700 -0.598 0.000 0.745 454 E HN 0.229 nan 8.360 nan 0.000 0.458 455 C N 0.089 119.111 119.300 -0.464 0.000 2.453 455 C HA -0.016 4.449 4.460 0.010 0.000 0.277 455 C C 2.530 177.356 174.990 -0.273 0.000 1.262 455 C CA 0.255 59.050 59.018 -0.371 0.000 1.718 455 C CB -0.783 26.464 27.740 -0.821 0.000 2.031 455 C HN 0.384 nan 8.230 nan 0.000 0.480 456 I N 0.464 120.789 120.570 -0.408 0.000 2.163 456 I HA -0.228 3.948 4.170 0.010 0.000 0.240 456 I C 2.485 178.283 176.117 -0.530 0.000 1.081 456 I CA 1.740 62.809 61.300 -0.385 0.000 1.353 456 I CB -0.370 37.378 38.000 -0.421 0.000 1.054 456 I HN 0.343 nan 8.210 nan 0.000 0.407 457 M N -0.226 119.049 119.600 -0.542 0.000 2.388 457 M HA 0.031 4.517 4.480 0.010 0.000 0.265 457 M C 2.113 178.208 176.300 -0.342 0.000 1.088 457 M CA 1.408 56.314 55.300 -0.657 0.000 1.134 457 M CB -0.385 32.019 32.600 -0.328 0.000 1.384 457 M HN 0.282 nan 8.290 nan 0.000 0.447 458 G N -0.785 107.895 108.800 -0.199 0.000 2.595 458 G HA2 0.267 4.233 3.960 0.010 0.000 0.213 458 G HA3 0.267 4.233 3.960 0.010 0.000 0.213 458 G C 1.187 176.095 174.900 0.014 0.000 1.141 458 G CA 0.558 45.625 45.100 -0.055 0.000 0.806 458 G HN 0.567 nan 8.290 nan 0.000 0.530 459 G N -0.586 108.237 108.800 0.037 0.000 2.148 459 G HA2 -0.260 3.706 3.960 0.010 0.000 0.254 459 G HA3 -0.260 3.706 3.960 0.010 0.000 0.254 459 G C 0.112 175.121 174.900 0.182 0.000 0.981 459 G CA 0.953 46.133 45.100 0.133 0.000 0.670 459 G HN 0.856 nan 8.290 nan 0.000 0.528 460 K N -1.523 119.042 120.400 0.275 0.000 2.598 460 K HA 0.668 4.994 4.320 0.010 0.000 0.271 460 K C -2.057 174.834 176.600 0.484 0.000 0.947 460 K CA -0.962 55.514 56.287 0.315 0.000 0.854 460 K CB 1.321 33.916 32.500 0.157 0.000 1.401 460 K HN 0.431 nan 8.250 nan 0.000 0.415 461 F N 1.213 121.358 119.950 0.326 0.000 2.744 461 F HA 0.385 4.918 4.527 0.010 0.000 0.311 461 F C -1.850 174.227 175.800 0.462 0.000 1.144 461 F CA -0.434 57.773 58.000 0.346 0.000 0.938 461 F CB 2.006 41.189 39.000 0.305 0.000 1.292 461 F HN 0.432 nan 8.300 nan 0.000 0.444 462 Q N 3.030 122.669 119.800 -0.269 0.000 2.315 462 Q HA 0.501 4.847 4.340 0.010 0.000 0.273 462 Q C -1.926 174.035 176.000 -0.066 0.000 1.053 462 Q CA -0.394 55.340 55.803 -0.114 0.000 0.817 462 Q CB 2.896 31.550 28.738 -0.140 0.000 1.326 462 Q HN 0.786 nan 8.270 nan 0.000 0.423 463 W N 0.950 122.260 121.300 0.017 0.000 2.874 463 W HA 0.730 5.396 4.660 0.009 0.000 0.403 463 W C -1.527 175.182 176.519 0.316 0.000 1.144 463 W CA -0.766 56.670 57.345 0.152 0.000 1.175 463 W CB 0.432 30.078 29.460 0.310 0.000 1.483 463 W HN 0.326 nan 8.180 nan 0.000 0.591 464 S N 1.177 117.198 115.700 0.535 0.000 2.454 464 S HA 0.737 5.213 4.470 0.010 0.000 0.306 464 S C 0.048 175.129 174.600 0.801 0.000 1.100 464 S CA 0.155 58.672 58.200 0.528 0.000 1.087 464 S CB 0.866 64.352 63.200 0.476 0.000 1.019 464 S HN 1.626 nan 8.310 nan 0.000 0.480 465 G N 2.104 111.393 108.800 0.815 0.000 2.731 465 G HA2 -0.160 3.806 3.960 0.010 0.000 0.686 465 G HA3 -0.160 3.806 3.960 0.010 0.000 0.686 465 G C -0.817 174.446 174.900 0.605 0.000 1.395 465 G CA -0.690 44.876 45.100 0.777 0.000 0.870 465 G HN 0.742 nan 8.290 nan 0.000 0.591 466 K N 1.513 122.065 120.400 0.253 0.000 2.449 466 K HA 0.576 4.902 4.320 0.010 0.000 0.257 466 K C 1.389 177.982 176.600 -0.011 0.000 0.989 466 K CA 0.540 56.738 56.287 -0.148 0.000 0.916 466 K CB 0.477 32.625 32.500 -0.586 0.000 1.136 466 K HN 2.371 nan 8.250 nan 0.000 0.439 467 G N 3.464 112.310 108.800 0.077 0.000 2.672 467 G HA2 -0.339 3.627 3.960 0.010 0.000 0.324 467 G HA3 -0.339 3.627 3.960 0.010 0.000 0.324 467 G C -0.475 174.596 174.900 0.284 0.000 1.286 467 G CA 0.128 45.312 45.100 0.140 0.000 1.004 467 G HN 0.541 nan 8.290 nan 0.000 0.548 468 F N 2.411 122.340 119.950 -0.034 0.000 2.438 468 F HA 0.576 5.109 4.527 0.010 0.000 0.360 468 F C 1.174 176.987 175.800 0.022 0.000 1.118 468 F CA -0.890 57.045 58.000 -0.109 0.000 1.164 468 F CB 0.687 39.588 39.000 -0.165 0.000 1.131 468 F HN 0.709 nan 8.300 nan 0.000 0.527 469 A N 2.825 125.826 122.820 0.302 0.000 3.157 469 A HA 0.505 4.830 4.320 0.010 0.000 0.276 469 A C 1.432 179.063 177.584 0.077 0.000 1.524 469 A CA 0.078 52.244 52.037 0.213 0.000 1.236 469 A CB -0.844 18.259 19.000 0.173 0.000 1.173 469 A HN 0.840 nan 8.150 nan 0.000 0.595 470 G N -0.294 108.572 108.800 0.111 0.000 3.042 470 G HA2 0.252 4.218 3.960 0.010 0.000 0.212 470 G HA3 0.252 4.218 3.960 0.010 0.000 0.212 470 G C 1.108 176.052 174.900 0.072 0.000 1.166 470 G CA 0.761 45.883 45.100 0.037 0.000 0.767 470 G HN 0.675 nan 8.290 nan 0.000 0.546 471 G N -0.195 108.665 108.800 0.099 0.000 2.418 471 G HA2 0.098 4.064 3.960 0.010 0.000 0.217 471 G HA3 0.098 4.064 3.960 0.010 0.000 0.217 471 G C 0.363 175.085 174.900 -0.297 0.000 1.158 471 G CA 1.120 46.243 45.100 0.039 0.000 0.771 471 G HN 0.466 nan 8.290 nan 0.000 0.545 472 D N -3.023 116.945 120.400 -0.721 0.000 2.639 472 D HA 0.268 4.913 4.640 0.010 0.000 0.271 472 D C 1.298 177.370 176.300 -0.379 0.000 1.254 472 D CA -0.784 52.906 54.000 -0.516 0.000 0.810 472 D CB 0.407 40.847 40.800 -0.601 0.000 1.351 472 D HN -0.104 nan 8.370 nan 0.000 0.427 473 I N 0.193 120.628 120.570 -0.225 0.000 2.208 473 I HA -0.212 3.964 4.170 0.010 0.000 0.245 473 I C 1.486 177.506 176.117 -0.162 0.000 1.097 473 I CA 1.143 62.309 61.300 -0.224 0.000 1.363 473 I CB -0.147 37.775 38.000 -0.131 0.000 1.051 473 I HN 0.197 nan 8.210 nan 0.000 0.413 474 S N -1.315 114.354 115.700 -0.051 0.000 2.575 474 S HA 0.030 4.505 4.470 0.010 0.000 0.215 474 S C 1.448 176.137 174.600 0.148 0.000 0.966 474 S CA -0.121 58.107 58.200 0.046 0.000 0.911 474 S CB -0.433 62.807 63.200 0.066 0.000 0.780 474 S HN 0.491 nan 8.310 nan 0.000 0.514 475 H N 2.118 121.193 119.070 0.009 0.000 2.421 475 H HA -0.131 4.431 4.556 0.010 0.000 0.298 475 H C 2.434 177.839 175.328 0.128 0.000 1.087 475 H CA 1.361 57.448 56.048 0.065 0.000 1.330 475 H CB 0.062 29.855 29.762 0.052 0.000 1.388 475 H HN 0.594 nan 8.280 nan 0.000 0.526 476 Q N 1.075 120.987 119.800 0.187 0.000 2.364 476 Q HA -0.086 4.260 4.340 0.010 0.000 0.207 476 Q C 1.605 177.777 176.000 0.286 0.000 0.970 476 Q CA 0.958 56.893 55.803 0.220 0.000 0.888 476 Q CB -0.121 28.611 28.738 -0.010 0.000 0.951 476 Q HN 0.501 nan 8.270 nan 0.000 0.469 477 L N 0.197 121.473 121.223 0.088 0.000 2.509 477 L HA 0.121 4.467 4.340 0.010 0.000 0.222 477 L C 1.387 178.231 176.870 -0.044 0.000 1.123 477 L CA -0.268 54.469 54.840 -0.170 0.000 0.856 477 L CB -0.418 41.310 42.059 -0.551 0.000 0.985 477 L HN 0.356 nan 8.230 nan 0.000 0.456 478 H N 2.078 121.152 119.070 0.007 0.000 2.897 478 H HA 0.061 4.623 4.556 0.010 0.000 0.347 478 H C -0.292 174.927 175.328 -0.181 0.000 1.068 478 H CA 0.324 56.306 56.048 -0.110 0.000 1.426 478 H CB 0.833 30.515 29.762 -0.133 0.000 1.410 478 H HN 0.085 nan 8.280 nan 0.000 0.597 479 Q N 4.487 123.868 119.800 -0.699 0.000 2.257 479 Q HA 0.219 4.564 4.340 0.010 0.000 0.255 479 Q C -0.938 174.647 176.000 -0.692 0.000 0.920 479 Q CA -0.361 55.169 55.803 -0.456 0.000 0.927 479 Q CB 1.335 29.918 28.738 -0.259 0.000 1.229 479 Q HN 0.506 nan 8.270 nan 0.000 0.433 480 Y N -0.030 119.996 120.300 -0.457 0.000 2.602 480 Y HA 0.433 4.989 4.550 0.010 0.000 0.342 480 Y C 0.376 175.706 175.900 -0.950 0.000 1.029 480 Y CA -0.946 56.739 58.100 -0.692 0.000 1.080 480 Y CB 1.902 39.804 38.460 -0.931 0.000 1.284 480 Y HN 0.521 nan 8.280 nan 0.000 0.485 481 E N 0.265 120.162 120.200 -0.506 0.000 2.408 481 E HA 0.472 4.827 4.350 0.010 0.000 0.275 481 E C -2.264 174.411 176.600 0.126 0.000 0.935 481 E CA -1.105 55.155 56.400 -0.235 0.000 0.775 481 E CB 3.000 32.656 29.700 -0.073 0.000 1.277 481 E HN 0.576 nan 8.360 nan 0.000 0.455 482 Y N 1.760 122.222 120.300 0.270 0.000 2.386 482 Y HA 0.416 4.972 4.550 0.010 0.000 0.334 482 Y C -2.816 173.203 175.900 0.198 0.000 1.002 482 Y CA -2.249 56.034 58.100 0.305 0.000 1.068 482 Y CB 2.177 40.890 38.460 0.421 0.000 1.203 482 Y HN 0.408 nan 8.280 nan 0.000 0.443 483 P HA 0.256 nan 4.420 nan 0.000 0.274 483 P C -0.837 176.441 177.300 -0.037 0.000 1.231 483 P CA -0.162 62.611 63.100 -0.545 0.000 0.790 483 P CB 1.201 32.624 31.700 -0.462 0.000 0.951 484 A N 3.766 126.667 122.820 0.136 0.000 2.407 484 A HA 0.385 4.711 4.320 0.010 0.000 0.248 484 A C -2.080 175.642 177.584 0.230 0.000 1.082 484 A CA -1.502 50.665 52.037 0.216 0.000 0.785 484 A CB -1.424 17.743 19.000 0.279 0.000 1.020 484 A HN 0.399 nan 8.150 nan 0.000 0.489 485 P HA 0.123 nan 4.420 nan 0.000 0.255 485 P C 1.073 178.397 177.300 0.040 0.000 1.161 485 P CA 2.276 65.427 63.100 0.084 0.000 0.768 485 P CB 0.221 31.960 31.700 0.065 0.000 0.746 486 G N 1.613 110.394 108.800 -0.030 0.000 2.225 486 G HA2 -0.289 3.677 3.960 0.010 0.000 0.254 486 G HA3 -0.289 3.677 3.960 0.010 0.000 0.254 486 G C 0.019 174.777 174.900 -0.236 0.000 0.988 486 G CA -0.319 44.688 45.100 -0.156 0.000 0.625 486 G HN 0.442 nan 8.290 nan 0.000 0.527 487 Y N 0.847 121.166 120.300 0.032 0.000 2.408 487 Y HA 0.668 5.224 4.550 0.010 0.000 0.324 487 Y C 1.061 176.982 175.900 0.034 0.000 1.302 487 Y CA 0.182 58.311 58.100 0.049 0.000 1.384 487 Y CB 1.372 39.872 38.460 0.067 0.000 1.367 487 Y HN 0.175 nan 8.280 nan 0.000 0.525 488 S N 0.417 116.275 115.700 0.264 0.000 2.617 488 S HA 0.384 4.859 4.470 0.010 0.000 0.283 488 S C -0.606 174.059 174.600 0.109 0.000 1.189 488 S CA -0.921 57.378 58.200 0.165 0.000 1.036 488 S CB 0.476 63.813 63.200 0.228 0.000 1.014 488 S HN 0.527 nan 8.310 nan 0.000 0.522 489 K N 1.949 122.362 120.400 0.021 0.000 2.180 489 K HA 0.251 4.577 4.320 0.010 0.000 0.251 489 K C -0.098 176.573 176.600 0.119 0.000 1.014 489 K CA -0.551 55.761 56.287 0.041 0.000 0.913 489 K CB 0.221 32.715 32.500 -0.011 0.000 1.008 489 K HN 0.489 nan 8.250 nan 0.000 0.490 490 I N 2.905 123.603 120.570 0.213 0.000 2.556 490 I HA -0.051 4.125 4.170 0.010 0.000 0.284 490 I C 1.181 177.314 176.117 0.026 0.000 1.114 490 I CA 0.609 61.964 61.300 0.093 0.000 1.418 490 I CB 0.557 38.551 38.000 -0.010 0.000 1.394 490 I HN 0.569 nan 8.210 nan 0.000 0.552 491 K N 5.076 125.495 120.400 0.033 0.000 2.436 491 K HA 0.317 4.643 4.320 0.010 0.000 0.198 491 K C 0.219 176.913 176.600 0.156 0.000 1.174 491 K CA 0.412 56.714 56.287 0.026 0.000 0.951 491 K CB 0.932 33.381 32.500 -0.085 0.000 1.040 491 K HN 0.592 nan 8.250 nan 0.000 0.536 492 M N -0.116 119.610 119.600 0.209 0.000 2.518 492 M HA 0.423 4.908 4.480 0.010 0.000 0.300 492 M C -1.822 174.687 176.300 0.349 0.000 1.175 492 M CA -0.729 54.756 55.300 0.308 0.000 0.890 492 M CB 2.315 35.144 32.600 0.381 0.000 1.710 492 M HN -0.036 nan 8.290 nan 0.000 0.453 493 F N 4.790 124.819 119.950 0.133 0.000 2.499 493 F HA 0.422 4.955 4.527 0.010 0.000 0.333 493 F C -1.818 174.087 175.800 0.175 0.000 1.138 493 F CA -0.680 57.409 58.000 0.149 0.000 0.945 493 F CB 1.232 40.285 39.000 0.089 0.000 1.181 493 F HN 0.701 nan 8.300 nan 0.000 0.435 494 W N 9.090 130.598 121.300 0.346 0.000 2.298 494 W HA 0.361 5.027 4.660 0.010 0.000 0.327 494 W C -1.156 175.367 176.519 0.006 0.000 0.988 494 W CA -1.070 56.334 57.345 0.099 0.000 1.448 494 W CB 0.984 30.551 29.460 0.179 0.000 1.243 494 W HN 0.511 nan 8.180 nan 0.000 0.388 495 K N 4.015 124.456 120.400 0.068 0.000 2.174 495 K HA 0.132 4.458 4.320 0.010 0.000 0.275 495 K C -1.341 175.402 176.600 0.239 0.000 1.015 495 K CA -0.676 55.574 56.287 -0.061 0.000 0.933 495 K CB 1.858 34.114 32.500 -0.406 0.000 1.025 495 K HN 0.310 nan 8.250 nan 0.000 0.463 496 Y N 1.506 121.829 120.300 0.039 0.000 2.464 496 Y HA 0.331 4.886 4.550 0.010 0.000 0.326 496 Y C 0.127 175.979 175.900 -0.080 0.000 0.969 496 Y CA 0.401 58.521 58.100 0.032 0.000 1.270 496 Y CB 0.796 39.239 38.460 -0.028 0.000 1.103 496 Y HN 0.922 nan 8.280 nan 0.000 0.491 497 G N 2.786 111.503 108.800 -0.139 0.000 2.795 497 G HA2 0.195 4.161 3.960 0.010 0.000 0.664 497 G HA3 0.195 4.161 3.960 0.010 0.000 0.664 497 G C -0.091 174.698 174.900 -0.185 0.000 1.381 497 G CA -0.359 44.654 45.100 -0.145 0.000 0.853 497 G HN 1.479 nan 8.290 nan 0.000 0.545 498 G N -0.907 107.770 108.800 -0.205 0.000 4.677 498 G HA2 0.712 4.678 3.960 0.010 0.000 0.225 498 G HA3 0.712 4.678 3.960 0.010 0.000 0.225 498 G C -1.249 173.503 174.900 -0.247 0.000 0.876 498 G CA 0.642 45.585 45.100 -0.260 0.000 0.652 498 G HN 0.742 nan 8.290 nan 0.000 0.481 499 P HA 0.037 nan 4.420 nan 0.000 0.257 499 P C 0.900 178.089 177.300 -0.184 0.000 1.241 499 P CA 0.304 63.281 63.100 -0.204 0.000 0.816 499 P CB 0.265 31.874 31.700 -0.151 0.000 1.150 500 H N 0.283 119.177 119.070 -0.293 0.000 2.460 500 H HA -0.070 4.492 4.556 0.010 0.000 0.297 500 H C 1.917 176.908 175.328 -0.562 0.000 1.103 500 H CA 0.574 56.323 56.048 -0.500 0.000 1.292 500 H CB -0.398 28.981 29.762 -0.639 0.000 1.376 500 H HN 0.103 nan 8.280 nan 0.000 0.531 501 L N -0.347 120.699 121.223 -0.296 0.000 2.275 501 L HA -0.082 4.264 4.340 0.010 0.000 0.215 501 L C 2.509 179.206 176.870 -0.288 0.000 1.119 501 L CA 1.004 55.639 54.840 -0.342 0.000 0.790 501 L CB 0.009 41.799 42.059 -0.449 0.000 0.919 501 L HN 0.341 nan 8.230 nan 0.000 0.443 502 G N -1.836 106.813 108.800 -0.251 0.000 2.939 502 G HA2 -0.036 3.930 3.960 0.010 0.000 0.216 502 G HA3 -0.036 3.930 3.960 0.010 0.000 0.216 502 G C 1.379 176.145 174.900 -0.224 0.000 1.125 502 G CA 0.771 45.726 45.100 -0.241 0.000 0.766 502 G HN 0.372 nan 8.290 nan 0.000 0.541 503 T N -3.039 111.374 114.554 -0.235 0.000 2.971 503 T HA 0.374 4.730 4.350 0.010 0.000 0.252 503 T C 1.454 175.997 174.700 -0.263 0.000 1.022 503 T CA -0.189 61.770 62.100 -0.235 0.000 0.980 503 T CB 0.284 69.009 68.868 -0.239 0.000 1.044 503 T HN -0.093 nan 8.240 nan 0.000 0.501 504 M N 2.836 122.226 119.600 -0.351 0.000 2.277 504 M HA 0.445 4.931 4.480 0.010 0.000 0.210 504 M C 0.583 176.769 176.300 -0.191 0.000 0.951 504 M CA -0.068 55.024 55.300 -0.346 0.000 1.743 504 M CB -0.111 32.092 32.600 -0.663 0.000 1.103 504 M HN 0.320 nan 8.290 nan 0.000 0.856 505 T N -2.142 112.355 114.554 -0.095 0.000 2.885 505 T HA 0.698 5.054 4.350 0.010 0.000 0.285 505 T C 0.106 174.801 174.700 -0.009 0.000 1.019 505 T CA -0.363 61.714 62.100 -0.040 0.000 1.010 505 T CB 1.465 70.324 68.868 -0.014 0.000 1.022 505 T HN 0.864 nan 8.240 nan 0.000 0.466 506 A N 1.942 124.737 122.820 -0.041 0.000 2.311 506 A HA -0.183 4.143 4.320 0.010 0.000 0.284 506 A C 1.597 179.167 177.584 -0.023 0.000 1.409 506 A CA 1.147 53.153 52.037 -0.052 0.000 0.764 506 A CB -2.499 16.468 19.000 -0.055 0.000 1.095 506 A HN 1.868 nan 8.150 nan 0.000 0.369 507 T N -1.776 112.761 114.554 -0.028 0.000 2.996 507 T HA -0.178 4.177 4.350 0.010 0.000 0.271 507 T C 1.436 176.134 174.700 -0.003 0.000 1.126 507 T CA 1.312 63.428 62.100 0.026 0.000 1.103 507 T CB -0.398 68.382 68.868 -0.147 0.000 0.870 507 T HN 0.604 nan 8.240 nan 0.000 0.528 508 N N 2.239 120.906 118.700 -0.054 0.000 2.272 508 N HA -0.120 4.626 4.740 0.010 0.000 0.185 508 N C 2.110 177.597 175.510 -0.039 0.000 1.014 508 N CA 1.407 54.432 53.050 -0.042 0.000 0.870 508 N CB -0.359 38.117 38.487 -0.019 0.000 0.975 508 N HN 0.769 nan 8.380 nan 0.000 0.433 509 R N -0.538 119.924 120.500 -0.064 0.000 2.152 509 R HA -0.109 4.237 4.340 0.010 0.000 0.232 509 R C 1.283 177.427 176.300 -0.261 0.000 1.117 509 R CA 1.053 57.053 56.100 -0.166 0.000 0.981 509 R CB -0.786 29.367 30.300 -0.245 0.000 0.870 509 R HN 0.253 nan 8.270 nan 0.000 0.451 510 Y N 1.324 121.491 120.300 -0.221 0.000 2.373 510 Y HA 0.051 4.607 4.550 0.010 0.000 0.293 510 Y C 2.781 178.504 175.900 -0.296 0.000 1.129 510 Y CA 1.125 59.070 58.100 -0.258 0.000 1.226 510 Y CB -0.137 38.203 38.460 -0.200 0.000 1.000 510 Y HN 0.242 nan 8.280 nan 0.000 0.549 511 A N 0.222 122.960 122.820 -0.136 0.000 1.897 511 A HA -0.143 4.183 4.320 0.010 0.000 0.215 511 A C 2.129 179.662 177.584 -0.085 0.000 1.181 511 A CA 1.370 53.270 52.037 -0.229 0.000 0.620 511 A CB -0.371 18.608 19.000 -0.035 0.000 0.821 511 A HN 0.339 nan 8.150 nan 0.000 0.443 512 K N -0.092 120.284 120.400 -0.040 0.000 2.147 512 K HA -0.155 4.171 4.320 0.010 0.000 0.205 512 K C 2.119 178.700 176.600 -0.033 0.000 1.049 512 K CA 1.693 57.983 56.287 0.005 0.000 0.936 512 K CB -0.424 32.071 32.500 -0.008 0.000 0.722 512 K HN 0.814 nan 8.250 nan 0.000 0.446 513 M N -1.287 118.205 119.600 -0.179 0.000 2.279 513 M HA -0.133 4.353 4.480 0.010 0.000 0.264 513 M C 1.316 177.514 176.300 -0.170 0.000 1.062 513 M CA 1.625 56.780 55.300 -0.242 0.000 1.099 513 M CB -0.671 31.660 32.600 -0.448 0.000 1.394 513 M HN -0.017 nan 8.290 nan 0.000 0.426 514 Y N 2.321 122.583 120.300 -0.064 0.000 2.333 514 Y HA -0.118 4.438 4.550 0.010 0.000 0.290 514 Y C 2.638 178.605 175.900 0.111 0.000 1.144 514 Y CA 1.770 59.880 58.100 0.017 0.000 1.228 514 Y CB -0.428 37.998 38.460 -0.056 0.000 0.985 514 Y HN 0.524 nan 8.280 nan 0.000 0.542 515 T N -3.209 111.495 114.554 0.250 0.000 3.107 515 T HA -0.027 4.329 4.350 0.010 0.000 0.249 515 T C 0.437 175.228 174.700 0.151 0.000 1.096 515 T CA -0.160 62.062 62.100 0.205 0.000 1.012 515 T CB -0.456 68.523 68.868 0.185 0.000 0.977 515 T HN 0.220 nan 8.240 nan 0.000 0.527 516 H N 3.171 122.278 119.070 0.061 0.000 2.886 516 H HA 0.063 4.625 4.556 0.010 0.000 0.329 516 H C 0.593 175.957 175.328 0.059 0.000 1.044 516 H CA 0.420 56.489 56.048 0.035 0.000 1.456 516 H CB 1.071 30.825 29.762 -0.013 0.000 1.464 516 H HN 0.327 nan 8.280 nan 0.000 0.573 517 D N 2.195 122.431 120.400 -0.274 0.000 2.378 517 D HA -0.177 4.469 4.640 0.010 0.000 0.222 517 D C 1.563 177.891 176.300 0.046 0.000 0.980 517 D CA 0.947 54.900 54.000 -0.079 0.000 0.907 517 D CB -0.206 40.526 40.800 -0.113 0.000 0.899 517 D HN 0.413 nan 8.370 nan 0.000 0.527 518 S N -0.362 115.466 115.700 0.214 0.000 2.461 518 S HA -0.010 4.466 4.470 0.010 0.000 0.228 518 S C 1.104 175.809 174.600 0.176 0.000 1.005 518 S CA -0.333 58.015 58.200 0.246 0.000 0.942 518 S CB -0.507 62.906 63.200 0.356 0.000 0.776 518 S HN 0.253 nan 8.310 nan 0.000 0.514 519 L N 2.494 123.837 121.223 0.200 0.000 2.334 519 L HA 0.277 4.623 4.340 0.010 0.000 0.286 519 L C 1.019 178.017 176.870 0.213 0.000 1.108 519 L CA -0.208 54.739 54.840 0.179 0.000 0.875 519 L CB 0.639 42.806 42.059 0.180 0.000 1.246 519 L HN 0.361 nan 8.230 nan 0.000 0.439 520 E N 2.959 123.295 120.200 0.227 0.000 2.285 520 E HA -0.029 4.327 4.350 0.010 0.000 0.194 520 E C -0.374 176.488 176.600 0.437 0.000 0.997 520 E CA 0.713 57.286 56.400 0.288 0.000 0.845 520 E CB 0.427 30.274 29.700 0.245 0.000 0.782 520 E HN 0.292 nan 8.360 nan 0.000 0.491 521 F N 0.035 120.079 119.950 0.156 0.000 2.650 521 F HA 0.322 4.855 4.527 0.010 0.000 0.310 521 F C -1.748 174.092 175.800 0.067 0.000 1.112 521 F CA -1.313 56.731 58.000 0.072 0.000 0.986 521 F CB 1.645 40.718 39.000 0.121 0.000 1.285 521 F HN -0.420 nan 8.300 nan 0.000 0.440 522 V N 5.770 125.324 119.914 -0.600 0.000 2.524 522 V HA 0.600 4.726 4.120 0.010 0.000 0.297 522 V C -1.103 174.490 176.094 -0.834 0.000 1.035 522 V CA -0.802 61.215 62.300 -0.471 0.000 0.867 522 V CB 1.669 33.432 31.823 -0.101 0.000 1.004 522 V HN 0.612 nan 8.190 nan 0.000 0.426 523 V N 3.072 122.540 119.914 -0.745 0.000 2.555 523 V HA 0.683 4.809 4.120 0.010 0.000 0.302 523 V C 0.062 175.916 176.094 -0.400 0.000 1.038 523 V CA -0.447 61.440 62.300 -0.689 0.000 0.887 523 V CB 2.039 33.313 31.823 -0.916 0.000 0.991 523 V HN 0.823 nan 8.190 nan 0.000 0.434 524 S N 3.389 118.914 115.700 -0.292 0.000 2.596 524 S HA 0.423 4.899 4.470 0.010 0.000 0.318 524 S C -0.675 173.863 174.600 -0.103 0.000 1.097 524 S CA -0.562 57.531 58.200 -0.178 0.000 1.080 524 S CB 1.153 64.217 63.200 -0.226 0.000 0.991 524 S HN 0.837 nan 8.310 nan 0.000 0.471 525 Q N 3.931 123.744 119.800 0.023 0.000 2.466 525 Q HA 0.593 4.938 4.340 0.010 0.000 0.242 525 Q C -0.974 174.912 176.000 -0.190 0.000 1.046 525 Q CA -0.233 55.584 55.803 0.022 0.000 0.841 525 Q CB 0.549 29.460 28.738 0.289 0.000 1.193 525 Q HN 0.681 nan 8.270 nan 0.000 0.508 526 S N 2.752 118.328 115.700 -0.207 0.000 2.806 526 S HA 0.522 4.998 4.470 0.010 0.000 0.306 526 S C 0.512 174.936 174.600 -0.293 0.000 1.167 526 S CA -0.705 57.335 58.200 -0.268 0.000 0.847 526 S CB 0.996 64.075 63.200 -0.201 0.000 1.216 526 S HN 0.675 nan 8.310 nan 0.000 0.532 527 I N -0.670 119.678 120.570 -0.370 0.000 2.947 527 I HA 0.212 4.388 4.170 0.010 0.000 0.263 527 I C -0.143 175.565 176.117 -0.681 0.000 1.130 527 I CA 0.495 61.393 61.300 -0.670 0.000 1.448 527 I CB 0.270 37.539 38.000 -1.218 0.000 1.222 527 I HN 0.316 nan 8.210 nan 0.000 0.453 528 W N 0.326 121.569 121.300 -0.095 0.000 2.627 528 W HA 0.293 4.959 4.660 0.010 0.000 0.339 528 W C -0.764 175.708 176.519 -0.079 0.000 1.058 528 W CA -1.005 56.304 57.345 -0.061 0.000 1.223 528 W CB 1.233 30.650 29.460 -0.072 0.000 1.389 528 W HN -0.180 nan 8.180 nan 0.000 0.541 529 F N 4.301 124.242 119.950 -0.015 0.000 2.509 529 F HA 0.156 4.689 4.527 0.010 0.000 0.350 529 F C 0.311 175.992 175.800 -0.199 0.000 1.220 529 F CA 0.252 58.083 58.000 -0.283 0.000 1.151 529 F CB -0.214 38.404 39.000 -0.638 0.000 1.379 529 F HN 0.362 nan 8.300 nan 0.000 0.610 530 E N 2.526 122.482 120.200 -0.406 0.000 2.442 530 E HA 0.608 4.964 4.350 0.010 0.000 0.278 530 E C 0.435 176.865 176.600 -0.283 0.000 1.082 530 E CA -0.809 55.410 56.400 -0.301 0.000 0.861 530 E CB 0.389 30.023 29.700 -0.110 0.000 1.462 530 E HN 0.620 nan 8.360 nan 0.000 0.458 531 G N 1.253 109.957 108.800 -0.159 0.000 2.660 531 G HA2 -0.446 3.520 3.960 0.010 0.000 0.321 531 G HA3 -0.446 3.520 3.960 0.010 0.000 0.321 531 G C 0.661 175.527 174.900 -0.057 0.000 1.246 531 G CA 0.960 46.007 45.100 -0.088 0.000 1.000 531 G HN 0.707 nan 8.290 nan 0.000 0.550 532 E N 0.341 120.484 120.200 -0.095 0.000 2.427 532 E HA 0.182 4.538 4.350 0.010 0.000 0.196 532 E C 2.642 179.154 176.600 -0.145 0.000 1.028 532 E CA 0.532 56.912 56.400 -0.033 0.000 0.864 532 E CB 0.047 29.682 29.700 -0.109 0.000 0.813 532 E HN 0.322 nan 8.360 nan 0.000 0.514 533 V N 1.604 121.331 119.914 -0.313 0.000 2.317 533 V HA -0.215 3.911 4.120 0.010 0.000 0.251 533 V C -1.014 174.751 176.094 -0.548 0.000 1.065 533 V CA 1.754 63.784 62.300 -0.450 0.000 1.049 533 V CB -1.309 30.182 31.823 -0.553 0.000 0.651 533 V HN 0.208 nan 8.190 nan 0.000 0.450 534 P HA -0.002 nan 4.420 nan 0.000 0.259 534 P C 0.557 177.631 177.300 -0.377 0.000 1.307 534 P CA 1.022 63.773 63.100 -0.582 0.000 0.768 534 P CB -0.355 30.912 31.700 -0.722 0.000 1.199 535 F N -1.498 118.258 119.950 -0.322 0.000 2.706 535 F HA 0.347 4.880 4.527 0.010 0.000 0.308 535 F C 1.447 177.070 175.800 -0.295 0.000 1.095 535 F CA -0.436 57.336 58.000 -0.379 0.000 1.244 535 F CB -0.088 38.330 39.000 -0.970 0.000 1.063 535 F HN -0.200 nan 8.300 nan 0.000 0.582 536 A N 0.217 122.997 122.820 -0.067 0.000 2.332 536 A HA 0.229 4.555 4.320 0.010 0.000 0.258 536 A C 0.851 178.436 177.584 0.001 0.000 1.087 536 A CA -0.206 51.770 52.037 -0.102 0.000 0.802 536 A CB 0.279 19.162 19.000 -0.194 0.000 1.042 536 A HN 0.177 nan 8.150 nan 0.000 0.489 537 D N -0.472 119.793 120.400 -0.225 0.000 2.216 537 D HA 0.127 4.773 4.640 0.010 0.000 0.208 537 D C 0.131 176.375 176.300 -0.093 0.000 0.960 537 D CA 1.160 54.966 54.000 -0.324 0.000 0.861 537 D CB 0.232 40.454 40.800 -0.962 0.000 0.985 537 D HN 0.304 nan 8.370 nan 0.000 0.493 538 I N 1.339 121.813 120.570 -0.159 0.000 2.533 538 I HA 0.343 4.519 4.170 0.010 0.000 0.290 538 I C -0.505 175.531 176.117 -0.134 0.000 1.056 538 I CA -0.573 60.698 61.300 -0.048 0.000 1.057 538 I CB 2.404 40.417 38.000 0.021 0.000 1.240 538 I HN -0.235 nan 8.210 nan 0.000 0.423 539 I N 6.373 126.876 120.570 -0.112 0.000 2.406 539 I HA 0.431 4.607 4.170 0.010 0.000 0.290 539 I C -0.669 175.333 176.117 -0.192 0.000 0.999 539 I CA -0.635 60.560 61.300 -0.174 0.000 1.124 539 I CB 2.073 39.938 38.000 -0.226 0.000 1.289 539 I HN 0.223 nan 8.210 nan 0.000 0.441 540 L N 7.713 128.843 121.223 -0.155 0.000 2.305 540 L HA 0.488 4.833 4.340 0.010 0.000 0.284 540 L C -2.534 174.293 176.870 -0.073 0.000 1.013 540 L CA -1.917 52.829 54.840 -0.155 0.000 0.819 540 L CB 1.497 43.619 42.059 0.106 0.000 1.227 540 L HN 0.247 nan 8.230 nan 0.000 0.417 541 P HA 0.227 nan 4.420 nan 0.000 0.280 541 P C -0.711 176.658 177.300 0.117 0.000 1.300 541 P CA -0.069 63.028 63.100 -0.005 0.000 0.785 541 P CB 1.210 32.904 31.700 -0.010 0.000 0.874 542 A N 3.252 126.035 122.820 -0.060 0.000 2.281 542 A HA 0.695 5.021 4.320 0.010 0.000 0.329 542 A C 0.310 177.796 177.584 -0.164 0.000 1.122 542 A CA -0.429 51.552 52.037 -0.093 0.000 0.850 542 A CB 0.553 19.432 19.000 -0.202 0.000 1.207 542 A HN 0.698 nan 8.150 nan 0.000 0.495 543 C N -0.305 118.924 119.300 -0.118 0.000 2.505 543 C HA 0.913 5.379 4.460 0.010 0.000 0.358 543 C C 0.896 175.825 174.990 -0.102 0.000 1.226 543 C CA 0.063 59.008 59.018 -0.121 0.000 1.900 543 C CB 0.584 28.304 27.740 -0.033 0.000 2.306 543 C HN 1.185 nan 8.230 nan 0.000 0.512 544 T N -0.231 114.300 114.554 -0.037 0.000 2.788 544 T HA 0.211 4.566 4.350 0.010 0.000 0.280 544 T C 1.137 175.947 174.700 0.183 0.000 0.984 544 T CA 0.144 62.329 62.100 0.141 0.000 0.972 544 T CB 0.388 69.490 68.868 0.390 0.000 1.039 544 T HN 0.914 nan 8.240 nan 0.000 0.530 545 N N -0.067 118.771 118.700 0.230 0.000 2.573 545 N HA -0.072 4.674 4.740 0.010 0.000 0.187 545 N C 0.837 176.314 175.510 -0.054 0.000 1.107 545 N CA 0.622 53.717 53.050 0.075 0.000 0.918 545 N CB -0.493 38.007 38.487 0.022 0.000 0.966 545 N HN 0.609 nan 8.380 nan 0.000 0.448 546 F N 0.889 120.873 119.950 0.057 0.000 2.797 546 F HA 0.215 4.748 4.527 0.010 0.000 0.302 546 F C 1.263 177.030 175.800 -0.056 0.000 1.130 546 F CA 0.197 58.201 58.000 0.007 0.000 1.387 546 F CB 0.261 39.292 39.000 0.052 0.000 1.107 546 F HN 0.050 nan 8.300 nan 0.000 0.577 547 E N 0.220 120.475 120.200 0.093 0.000 2.548 547 E HA 0.169 4.524 4.350 0.010 0.000 0.206 547 E C 0.230 176.800 176.600 -0.051 0.000 1.005 547 E CA -0.196 56.210 56.400 0.011 0.000 0.951 547 E CB 0.466 30.188 29.700 0.035 0.000 1.035 547 E HN 0.335 nan 8.360 nan 0.000 0.470 548 R N -0.954 119.491 120.500 -0.092 0.000 2.752 548 R HA 0.443 4.788 4.340 0.010 0.000 0.271 548 R C -1.568 174.661 176.300 -0.120 0.000 1.026 548 R CA -1.024 55.032 56.100 -0.074 0.000 0.901 548 R CB 0.589 30.934 30.300 0.075 0.000 1.243 548 R HN -0.122 nan 8.270 nan 0.000 0.463 549 W N 0.640 122.010 121.300 0.117 0.000 2.376 549 W HA 0.511 5.177 4.660 0.010 0.000 0.322 549 W C 0.124 176.716 176.519 0.120 0.000 1.160 549 W CA 0.556 57.984 57.345 0.139 0.000 1.218 549 W CB 1.072 30.648 29.460 0.193 0.000 1.205 549 W HN 0.495 nan 8.180 nan 0.000 0.559 550 D N 0.751 121.390 120.400 0.397 0.000 2.792 550 D HA 0.466 5.112 4.640 0.010 0.000 0.335 550 D C -1.818 174.656 176.300 0.290 0.000 1.353 550 D CA -0.670 53.479 54.000 0.249 0.000 0.839 550 D CB 1.767 42.645 40.800 0.131 0.000 1.396 550 D HN 0.368 nan 8.370 nan 0.000 0.479 551 I N 0.407 121.090 120.570 0.189 0.000 2.827 551 I HA 0.605 4.781 4.170 0.010 0.000 0.298 551 I C -1.409 174.825 176.117 0.195 0.000 1.235 551 I CA -0.050 61.435 61.300 0.308 0.000 1.021 551 I CB 1.671 39.949 38.000 0.462 0.000 1.259 551 I HN 0.591 nan 8.210 nan 0.000 0.427 552 S N 3.960 119.848 115.700 0.315 0.000 2.636 552 S HA 0.490 4.966 4.470 0.010 0.000 0.266 552 S C -1.419 173.372 174.600 0.318 0.000 1.147 552 S CA -0.886 57.485 58.200 0.285 0.000 0.815 552 S CB 1.714 64.958 63.200 0.073 0.000 1.119 552 S HN 0.817 nan 8.310 nan 0.000 0.470 553 E N 0.243 120.678 120.200 0.391 0.000 2.238 553 E HA 0.523 4.879 4.350 0.010 0.000 0.267 553 E C -1.257 175.705 176.600 0.603 0.000 0.887 553 E CA -0.959 55.629 56.400 0.314 0.000 0.769 553 E CB 1.022 30.838 29.700 0.194 0.000 1.187 553 E HN 0.523 nan 8.360 nan 0.000 0.416 554 F N 4.112 124.237 119.950 0.292 0.000 2.539 554 F HA 0.106 4.639 4.527 0.010 0.000 0.393 554 F C 0.949 176.925 175.800 0.294 0.000 1.032 554 F CA 1.023 59.163 58.000 0.233 0.000 1.120 554 F CB -0.754 38.339 39.000 0.156 0.000 1.014 554 F HN 0.777 nan 8.300 nan 0.000 0.546 555 A N 3.808 126.969 122.820 0.569 0.000 2.945 555 A HA -0.334 3.992 4.320 0.010 0.000 0.263 555 A C 0.826 178.742 177.584 0.555 0.000 1.293 555 A CA 1.105 53.385 52.037 0.405 0.000 0.944 555 A CB -2.610 16.445 19.000 0.091 0.000 1.093 555 A HN 0.774 nan 8.150 nan 0.000 0.786 556 N N -0.265 118.808 118.700 0.621 0.000 2.402 556 N HA 0.299 5.045 4.740 0.010 0.000 0.259 556 N C 0.867 176.451 175.510 0.124 0.000 1.167 556 N CA 0.390 53.679 53.050 0.399 0.000 0.949 556 N CB 0.423 39.157 38.487 0.412 0.000 1.212 556 N HN 0.664 nan 8.380 nan 0.000 0.493 557 C N 2.687 121.955 119.300 -0.053 0.000 2.543 557 C HA 0.297 4.763 4.460 0.010 0.000 0.289 557 C C 1.399 176.004 174.990 -0.642 0.000 1.368 557 C CA 1.135 59.742 59.018 -0.687 0.000 1.778 557 C CB -0.924 26.723 27.740 -0.155 0.000 2.155 557 C HN 0.877 nan 8.230 nan 0.000 0.529 558 S N -1.123 114.357 115.700 -0.366 0.000 3.368 558 S HA 0.108 4.584 4.470 0.010 0.000 0.632 558 S C 1.091 175.303 174.600 -0.646 0.000 2.690 558 S CA 2.166 60.111 58.200 -0.424 0.000 3.124 558 S CB -1.687 61.385 63.200 -0.214 0.000 0.317 558 S HN 2.634 nan 8.310 nan 0.000 1.617 559 G N 0.821 109.199 108.800 -0.704 0.000 2.620 559 G HA2 -0.377 3.589 3.960 0.010 0.000 0.315 559 G HA3 -0.377 3.589 3.960 0.010 0.000 0.315 559 G C 0.588 175.112 174.900 -0.627 0.000 1.179 559 G CA 1.484 46.216 45.100 -0.614 0.000 0.971 559 G HN 2.102 nan 8.290 nan 0.000 0.544 560 Y N 0.772 121.025 120.300 -0.080 0.000 2.578 560 Y HA 0.663 5.218 4.550 0.010 0.000 0.297 560 Y C 1.453 177.296 175.900 -0.094 0.000 1.176 560 Y CA 0.120 58.179 58.100 -0.069 0.000 1.315 560 Y CB -0.190 38.243 38.460 -0.045 0.000 1.031 560 Y HN 0.361 nan 8.280 nan 0.000 0.524 561 I N 1.926 122.408 120.570 -0.146 0.000 2.926 561 I HA 0.301 4.477 4.170 0.010 0.000 0.295 561 I C -2.858 172.999 176.117 -0.434 0.000 1.463 561 I CA -1.996 59.199 61.300 -0.176 0.000 0.892 561 I CB 1.042 39.035 38.000 -0.012 0.000 1.874 561 I HN -0.197 nan 8.210 nan 0.000 0.620 562 P HA -0.016 nan 4.420 nan 0.000 0.262 562 P C -0.085 176.894 177.300 -0.535 0.000 1.182 562 P CA 0.605 63.179 63.100 -0.876 0.000 0.761 562 P CB 0.267 31.238 31.700 -1.214 0.000 0.795 563 D N 1.341 121.507 120.400 -0.390 0.000 2.751 563 D HA -0.215 4.431 4.640 0.010 0.000 0.233 563 D C 0.587 176.347 176.300 -0.900 0.000 1.149 563 D CA 1.125 54.751 54.000 -0.623 0.000 0.682 563 D CB -1.747 38.819 40.800 -0.390 0.000 1.068 563 D HN 0.665 nan 8.370 nan 0.000 0.429 564 N N -0.420 117.961 118.700 -0.532 0.000 2.571 564 N HA -0.169 4.577 4.740 0.010 0.000 0.189 564 N C 1.728 177.084 175.510 -0.257 0.000 1.154 564 N CA 0.451 53.272 53.050 -0.382 0.000 0.907 564 N CB -0.503 37.858 38.487 -0.209 0.000 0.977 564 N HN 0.558 nan 8.380 nan 0.000 0.449 565 Y N -0.119 120.200 120.300 0.032 0.000 2.574 565 Y HA -0.080 4.476 4.550 0.010 0.000 0.294 565 Y C 1.983 177.901 175.900 0.031 0.000 1.142 565 Y CA 0.253 58.390 58.100 0.060 0.000 1.314 565 Y CB -0.752 37.798 38.460 0.149 0.000 0.991 565 Y HN 0.319 nan 8.280 nan 0.000 0.555 566 Q N 0.980 120.680 119.800 -0.166 0.000 2.541 566 Q HA -0.025 4.321 4.340 0.010 0.000 0.215 566 Q C 1.279 177.263 176.000 -0.026 0.000 0.977 566 Q CA 0.859 56.669 55.803 0.011 0.000 0.934 566 Q CB -0.420 28.283 28.738 -0.057 0.000 0.988 566 Q HN 0.642 nan 8.270 nan 0.000 0.521 567 L N 0.130 121.306 121.223 -0.079 0.000 2.313 567 L HA 0.061 4.407 4.340 0.010 0.000 0.214 567 L C 0.713 177.515 176.870 -0.113 0.000 1.119 567 L CA -0.202 54.575 54.840 -0.104 0.000 0.809 567 L CB 0.171 42.149 42.059 -0.134 0.000 0.933 567 L HN 0.346 nan 8.230 nan 0.000 0.449 568 C N -0.380 118.843 119.300 -0.129 0.000 2.335 568 C HA 0.201 4.667 4.460 0.010 0.000 0.363 568 C C 1.718 176.772 174.990 0.107 0.000 1.198 568 C CA -0.927 57.999 59.018 -0.152 0.000 2.279 568 C CB 0.924 28.398 27.740 -0.442 0.000 2.334 568 C HN 0.341 nan 8.230 nan 0.000 0.559 569 N N 0.028 118.854 118.700 0.211 0.000 2.446 569 N HA 0.025 4.770 4.740 0.010 0.000 0.179 569 N C -0.253 175.326 175.510 0.114 0.000 1.054 569 N CA 0.931 54.160 53.050 0.297 0.000 0.905 569 N CB -0.057 38.574 38.487 0.239 0.000 0.973 569 N HN 0.740 nan 8.380 nan 0.000 0.448 570 H N -1.237 118.060 119.070 0.379 0.000 3.012 570 H HA 0.369 4.931 4.556 0.010 0.000 0.367 570 H C -0.505 174.970 175.328 0.245 0.000 1.211 570 H CA -0.688 55.553 56.048 0.322 0.000 1.139 570 H CB 1.445 31.405 29.762 0.331 0.000 1.838 570 H HN -0.217 nan 8.280 nan 0.000 0.550 571 R N 1.632 122.277 120.500 0.242 0.000 2.216 571 R HA 0.405 4.751 4.340 0.010 0.000 0.332 571 R C -0.981 175.371 176.300 0.086 0.000 1.056 571 R CA -0.501 55.676 56.100 0.128 0.000 0.901 571 R CB 0.692 30.963 30.300 -0.047 0.000 1.039 571 R HN 0.216 nan 8.270 nan 0.000 0.456 572 V N 6.292 126.333 119.914 0.212 0.000 2.378 572 V HA 0.364 4.490 4.120 0.010 0.000 0.288 572 V C 0.158 176.346 176.094 0.157 0.000 1.016 572 V CA -0.625 61.774 62.300 0.166 0.000 0.840 572 V CB 1.606 33.571 31.823 0.237 0.000 0.994 572 V HN 0.643 nan 8.190 nan 0.000 0.431 573 I N 4.942 125.582 120.570 0.116 0.000 2.336 573 I HA 0.578 4.754 4.170 0.010 0.000 0.292 573 I C 0.265 176.607 176.117 0.375 0.000 0.991 573 I CA 0.118 61.452 61.300 0.055 0.000 1.227 573 I CB 1.773 39.664 38.000 -0.181 0.000 1.366 573 I HN 0.745 nan 8.210 nan 0.000 0.466 574 S N 6.280 122.213 115.700 0.388 0.000 2.569 574 S HA 0.621 5.097 4.470 0.010 0.000 0.280 574 S C -0.897 173.963 174.600 0.433 0.000 1.111 574 S CA -0.926 57.530 58.200 0.425 0.000 0.887 574 S CB 2.192 65.521 63.200 0.215 0.000 1.095 574 S HN 0.460 nan 8.310 nan 0.000 0.476 575 L N 1.811 123.144 121.223 0.183 0.000 2.319 575 L HA 0.396 4.742 4.340 0.010 0.000 0.280 575 L C -0.195 176.753 176.870 0.131 0.000 1.099 575 L CA 0.195 55.136 54.840 0.169 0.000 0.828 575 L CB 0.645 42.582 42.059 -0.203 0.000 1.150 575 L HN 0.766 nan 8.230 nan 0.000 0.442 576 Q N 5.395 125.312 119.800 0.195 0.000 2.441 576 Q HA 0.476 4.822 4.340 0.010 0.000 0.234 576 Q C -0.155 175.893 176.000 0.080 0.000 1.078 576 Q CA -0.464 55.376 55.803 0.063 0.000 0.907 576 Q CB 0.938 29.699 28.738 0.039 0.000 1.269 576 Q HN 0.854 nan 8.270 nan 0.000 0.502 577 A N 2.981 125.785 122.820 -0.027 0.000 2.425 577 A HA 0.110 4.436 4.320 0.010 0.000 0.249 577 A C 0.101 177.356 177.584 -0.549 0.000 1.084 577 A CA -0.329 51.595 52.037 -0.189 0.000 0.781 577 A CB 0.345 19.267 19.000 -0.130 0.000 1.019 577 A HN 0.663 nan 8.150 nan 0.000 0.490 578 K N 2.561 122.150 120.400 -1.352 0.000 2.237 578 K HA 0.174 4.499 4.320 0.010 0.000 0.283 578 K C 0.390 176.673 176.600 -0.529 0.000 1.080 578 K CA -0.381 55.310 56.287 -0.993 0.000 0.965 578 K CB -0.388 31.226 32.500 -1.477 0.000 1.098 578 K HN 0.718 nan 8.250 nan 0.000 0.434 579 C N 4.536 123.698 119.300 -0.229 0.000 2.457 579 C HA 0.058 4.523 4.460 0.010 0.000 0.278 579 C C 1.214 176.199 174.990 -0.008 0.000 1.309 579 C CA -0.132 58.850 59.018 -0.060 0.000 1.735 579 C CB -0.981 26.815 27.740 0.093 0.000 1.992 579 C HN 0.845 nan 8.230 nan 0.000 0.493 580 I N -3.078 117.494 120.570 0.003 0.000 3.191 580 I HA 0.562 4.738 4.170 0.010 0.000 0.313 580 I C -0.996 175.135 176.117 0.024 0.000 1.193 580 I CA -0.728 60.600 61.300 0.045 0.000 0.968 580 I CB 1.038 39.105 38.000 0.112 0.000 1.262 580 I HN -0.227 nan 8.210 nan 0.000 0.456 581 E N 2.228 122.459 120.200 0.052 0.000 2.366 581 E HA 0.335 4.691 4.350 0.010 0.000 0.266 581 E C -2.372 174.262 176.600 0.057 0.000 1.051 581 E CA -1.543 54.887 56.400 0.050 0.000 0.884 581 E CB 0.255 29.993 29.700 0.064 0.000 1.006 581 E HN 0.408 nan 8.360 nan 0.000 0.417 582 P HA -0.081 nan 4.420 nan 0.000 0.263 582 P C -0.460 176.877 177.300 0.062 0.000 1.175 582 P CA 0.214 63.342 63.100 0.045 0.000 0.761 582 P CB 0.381 32.107 31.700 0.044 0.000 0.794 583 V N 3.972 123.917 119.914 0.052 0.000 2.572 583 V HA 0.356 4.482 4.120 0.010 0.000 0.291 583 V C 1.384 177.511 176.094 0.055 0.000 1.039 583 V CA 1.249 63.590 62.300 0.070 0.000 1.055 583 V CB -0.152 31.709 31.823 0.063 0.000 0.969 583 V HN 1.067 nan 8.190 nan 0.000 0.482 584 G N 4.967 113.807 108.800 0.068 0.000 2.566 584 G HA2 -0.281 3.685 3.960 0.010 0.000 0.280 584 G HA3 -0.281 3.685 3.960 0.010 0.000 0.280 584 G C 0.336 175.310 174.900 0.124 0.000 1.225 584 G CA 0.540 45.685 45.100 0.076 0.000 0.966 584 G HN 0.730 nan 8.290 nan 0.000 0.560 585 E N 0.963 121.266 120.200 0.171 0.000 2.423 585 E HA 0.368 4.724 4.350 0.010 0.000 0.198 585 E C 1.103 177.948 176.600 0.409 0.000 1.038 585 E CA 0.413 56.989 56.400 0.294 0.000 1.011 585 E CB 0.099 30.005 29.700 0.343 0.000 1.118 585 E HN 0.663 nan 8.360 nan 0.000 0.451 586 S N 0.817 116.656 115.700 0.231 0.000 2.632 586 S HA 0.525 5.000 4.470 0.010 0.000 0.267 586 S C 0.114 174.805 174.600 0.151 0.000 1.276 586 S CA -0.700 57.635 58.200 0.225 0.000 0.998 586 S CB 0.967 64.199 63.200 0.053 0.000 0.953 586 S HN 0.240 nan 8.310 nan 0.000 0.547 587 M N 0.043 119.698 119.600 0.092 0.000 2.622 587 M HA 0.531 5.017 4.480 0.010 0.000 0.276 587 M C -0.484 175.798 176.300 -0.030 0.000 1.265 587 M CA -0.948 54.326 55.300 -0.043 0.000 0.850 587 M CB 1.709 34.152 32.600 -0.261 0.000 1.720 587 M HN 0.731 nan 8.290 nan 0.000 0.465 588 S N -0.227 115.474 115.700 0.003 0.000 2.568 588 S HA 0.072 4.548 4.470 0.010 0.000 0.282 588 S C 0.327 174.938 174.600 0.018 0.000 1.338 588 S CA 0.033 58.266 58.200 0.055 0.000 1.045 588 S CB 0.471 63.760 63.200 0.149 0.000 0.873 588 S HN 0.762 nan 8.310 nan 0.000 0.516 589 D N 0.722 121.144 120.400 0.037 0.000 2.149 589 D HA -0.167 4.479 4.640 0.010 0.000 0.198 589 D C 1.417 177.666 176.300 -0.085 0.000 0.990 589 D CA 1.688 55.635 54.000 -0.088 0.000 0.839 589 D CB -0.250 40.632 40.800 0.137 0.000 0.948 589 D HN 0.833 nan 8.370 nan 0.000 0.460 590 Y N 1.938 122.305 120.300 0.112 0.000 2.181 590 Y HA -0.196 4.360 4.550 0.010 0.000 0.288 590 Y C 2.240 178.277 175.900 0.227 0.000 1.146 590 Y CA 1.458 59.725 58.100 0.278 0.000 1.164 590 Y CB 0.163 38.785 38.460 0.269 0.000 0.982 590 Y HN -0.192 nan 8.280 nan 0.000 0.515 591 E N 0.371 120.648 120.200 0.128 0.000 2.150 591 E HA -0.154 4.202 4.350 0.010 0.000 0.193 591 E C 2.297 178.785 176.600 -0.187 0.000 0.985 591 E CA 1.193 57.586 56.400 -0.012 0.000 0.814 591 E CB -0.240 29.465 29.700 0.007 0.000 0.752 591 E HN 0.626 nan 8.360 nan 0.000 0.466 592 I N -0.035 120.381 120.570 -0.256 0.000 2.179 592 I HA -0.291 3.885 4.170 0.010 0.000 0.242 592 I C 2.162 178.173 176.117 -0.176 0.000 1.088 592 I CA 1.236 62.354 61.300 -0.303 0.000 1.357 592 I CB -0.377 37.469 38.000 -0.257 0.000 1.051 592 I HN 0.127 nan 8.210 nan 0.000 0.409 593 Y N 0.165 120.324 120.300 -0.235 0.000 2.293 593 Y HA -0.203 4.353 4.550 0.010 0.000 0.291 593 Y C 2.802 178.375 175.900 -0.544 0.000 1.137 593 Y CA 0.547 58.225 58.100 -0.703 0.000 1.202 593 Y CB -0.204 37.700 38.460 -0.926 0.000 0.990 593 Y HN 0.064 nan 8.280 nan 0.000 0.537 594 R N 0.288 120.716 120.500 -0.121 0.000 2.115 594 R HA -0.172 4.174 4.340 0.010 0.000 0.230 594 R C 2.106 178.420 176.300 0.025 0.000 1.111 594 R CA 0.986 57.111 56.100 0.042 0.000 0.976 594 R CB -0.284 30.031 30.300 0.026 0.000 0.870 594 R HN 0.305 nan 8.270 nan 0.000 0.445 595 L N -0.064 121.115 121.223 -0.074 0.000 2.072 595 L HA -0.034 4.312 4.340 0.010 0.000 0.205 595 L C 1.614 178.449 176.870 -0.058 0.000 1.079 595 L CA 1.695 56.462 54.840 -0.120 0.000 0.752 595 L CB -0.570 41.314 42.059 -0.291 0.000 0.906 595 L HN 0.087 nan 8.230 nan 0.000 0.436 596 F N -0.167 119.793 119.950 0.018 0.000 2.146 596 F HA -0.158 4.375 4.527 0.010 0.000 0.298 596 F C 2.505 178.430 175.800 0.208 0.000 1.096 596 F CA 1.216 59.303 58.000 0.146 0.000 1.275 596 F CB -0.700 38.418 39.000 0.198 0.000 1.008 596 F HN 0.209 nan 8.300 nan 0.000 0.480 597 A N -0.008 123.024 122.820 0.354 0.000 1.908 597 A HA -0.280 4.045 4.320 0.010 0.000 0.218 597 A C 2.187 179.903 177.584 0.220 0.000 1.181 597 A CA 2.064 54.275 52.037 0.289 0.000 0.627 597 A CB -0.768 18.365 19.000 0.221 0.000 0.818 597 A HN 0.369 nan 8.150 nan 0.000 0.445 598 K N -0.125 120.379 120.400 0.174 0.000 2.026 598 K HA -0.136 4.190 4.320 0.010 0.000 0.208 598 K C 1.800 178.476 176.600 0.126 0.000 1.048 598 K CA 1.676 58.043 56.287 0.132 0.000 0.929 598 K CB -0.166 32.389 32.500 0.091 0.000 0.713 598 K HN 0.426 nan 8.250 nan 0.000 0.439 599 K N 0.266 120.750 120.400 0.140 0.000 2.439 599 K HA -0.006 4.320 4.320 0.010 0.000 0.197 599 K C 1.445 178.146 176.600 0.169 0.000 1.041 599 K CA 0.502 56.873 56.287 0.141 0.000 0.970 599 K CB 0.204 32.786 32.500 0.137 0.000 0.773 599 K HN 0.228 nan 8.250 nan 0.000 0.479 600 L N 0.243 121.585 121.223 0.198 0.000 2.640 600 L HA 0.099 4.444 4.340 0.010 0.000 0.230 600 L C 0.101 177.040 176.870 0.115 0.000 1.123 600 L CA -0.235 54.705 54.840 0.166 0.000 0.900 600 L CB -0.165 42.010 42.059 0.194 0.000 1.146 600 L HN 0.220 nan 8.230 nan 0.000 0.484 601 N N 1.284 120.053 118.700 0.116 0.000 2.776 601 N HA -0.224 4.521 4.740 0.010 0.000 0.249 601 N C 0.218 175.786 175.510 0.096 0.000 1.111 601 N CA 1.009 54.116 53.050 0.095 0.000 0.711 601 N CB -1.092 37.440 38.487 0.075 0.000 1.065 601 N HN 0.600 nan 8.380 nan 0.000 0.556 602 I N -3.844 116.800 120.570 0.123 0.000 3.597 602 I HA 0.290 4.466 4.170 0.010 0.000 0.323 602 I C 1.215 177.456 176.117 0.206 0.000 1.535 602 I CA -0.574 60.805 61.300 0.132 0.000 1.028 602 I CB 0.340 38.398 38.000 0.096 0.000 1.354 602 I HN 0.097 nan 8.210 nan 0.000 0.544 603 E N 2.159 122.482 120.200 0.205 0.000 2.085 603 E HA -0.301 4.055 4.350 0.010 0.000 0.194 603 E C 1.910 178.670 176.600 0.267 0.000 0.994 603 E CA 2.085 58.642 56.400 0.262 0.000 0.801 603 E CB 0.221 30.040 29.700 0.198 0.000 0.743 603 E HN 0.581 nan 8.360 nan 0.000 0.453 604 E N 0.270 120.583 120.200 0.188 0.000 2.051 604 E HA -0.206 4.150 4.350 0.010 0.000 0.192 604 E C 1.872 178.584 176.600 0.187 0.000 0.991 604 E CA 1.817 58.313 56.400 0.161 0.000 0.799 604 E CB -0.170 29.595 29.700 0.109 0.000 0.748 604 E HN 0.286 nan 8.360 nan 0.000 0.449 605 M N -0.563 119.146 119.600 0.182 0.000 2.117 605 M HA 0.014 4.500 4.480 0.010 0.000 0.262 605 M C 1.945 178.412 176.300 0.279 0.000 1.065 605 M CA 1.284 56.693 55.300 0.182 0.000 1.114 605 M CB -0.714 31.962 32.600 0.127 0.000 1.361 605 M HN 0.212 nan 8.290 nan 0.000 0.408 606 F N 0.583 120.648 119.950 0.191 0.000 2.074 606 F HA -0.136 4.397 4.527 0.010 0.000 0.293 606 F C 2.597 178.638 175.800 0.402 0.000 1.116 606 F CA 1.780 59.928 58.000 0.247 0.000 1.212 606 F CB -0.709 38.428 39.000 0.227 0.000 0.998 606 F HN 0.241 nan 8.300 nan 0.000 0.471 607 S N -0.700 115.129 115.700 0.216 0.000 2.470 607 S HA -0.024 4.452 4.470 0.010 0.000 0.225 607 S C 0.880 175.652 174.600 0.287 0.000 1.006 607 S CA 0.634 59.004 58.200 0.285 0.000 0.934 607 S CB -0.568 62.847 63.200 0.358 0.000 0.778 607 S HN 0.569 nan 8.310 nan 0.000 0.517 608 E N 0.462 120.789 120.200 0.211 0.000 2.660 608 E HA -0.211 4.145 4.350 0.010 0.000 0.260 608 E C 0.747 177.343 176.600 -0.008 0.000 1.122 608 E CA 0.290 56.749 56.400 0.098 0.000 0.755 608 E CB -2.180 27.553 29.700 0.056 0.000 1.345 608 E HN 1.021 nan 8.360 nan 0.000 0.421 609 G N 0.192 109.025 108.800 0.055 0.000 2.153 609 G HA2 -0.370 3.596 3.960 0.010 0.000 0.252 609 G HA3 -0.370 3.596 3.960 0.010 0.000 0.252 609 G C 0.044 174.922 174.900 -0.036 0.000 0.994 609 G CA 1.081 46.195 45.100 0.024 0.000 0.698 609 G HN 0.289 nan 8.290 nan 0.000 0.521 610 K N 0.742 121.094 120.400 -0.080 0.000 2.203 610 K HA 0.568 4.894 4.320 0.010 0.000 0.251 610 K C -0.237 176.404 176.600 0.068 0.000 0.944 610 K CA -0.584 55.580 56.287 -0.205 0.000 0.829 610 K CB 1.484 33.512 32.500 -0.787 0.000 1.125 610 K HN 0.291 nan 8.250 nan 0.000 0.430 611 D N 0.310 120.735 120.400 0.043 0.000 2.478 611 D HA 0.064 4.709 4.640 0.010 0.000 0.263 611 D C 0.478 176.807 176.300 0.048 0.000 1.153 611 D CA -0.565 53.544 54.000 0.181 0.000 1.038 611 D CB 0.563 41.449 40.800 0.144 0.000 1.120 611 D HN 0.516 nan 8.370 nan 0.000 0.564 612 E N -1.136 119.069 120.200 0.008 0.000 2.097 612 E HA -0.181 4.175 4.350 0.010 0.000 0.196 612 E C 1.726 178.365 176.600 0.066 0.000 1.000 612 E CA 0.817 57.191 56.400 -0.043 0.000 0.804 612 E CB -0.127 29.628 29.700 0.092 0.000 0.740 612 E HN 0.284 nan 8.360 nan 0.000 0.454 613 L N 0.336 121.576 121.223 0.027 0.000 2.156 613 L HA -0.049 4.297 4.340 0.010 0.000 0.208 613 L C 2.084 178.861 176.870 -0.154 0.000 1.095 613 L CA 1.573 56.366 54.840 -0.077 0.000 0.770 613 L CB -0.492 41.366 42.059 -0.335 0.000 0.914 613 L HN 0.046 nan 8.230 nan 0.000 0.439 614 A N -1.534 121.181 122.820 -0.174 0.000 1.898 614 A HA -0.221 4.105 4.320 0.010 0.000 0.216 614 A C 2.096 179.507 177.584 -0.288 0.000 1.181 614 A CA 1.572 53.437 52.037 -0.286 0.000 0.620 614 A CB -1.169 17.643 19.000 -0.314 0.000 0.819 614 A HN 0.599 nan 8.150 nan 0.000 0.442 615 W N -0.595 120.586 121.300 -0.199 0.000 2.381 615 W HA -0.174 4.492 4.660 0.010 0.000 0.301 615 W C 2.597 179.042 176.519 -0.122 0.000 1.205 615 W CA 0.956 58.207 57.345 -0.157 0.000 1.285 615 W CB -0.575 28.779 29.460 -0.178 0.000 1.133 615 W HN 0.352 nan 8.180 nan 0.000 0.521 616 C N -0.649 118.703 119.300 0.086 0.000 2.413 616 C HA -0.215 4.251 4.460 0.010 0.000 0.276 616 C C 2.499 177.344 174.990 -0.242 0.000 1.248 616 C CA 1.443 60.484 59.018 0.039 0.000 1.742 616 C CB -1.251 26.581 27.740 0.153 0.000 2.017 616 C HN 0.413 nan 8.230 nan 0.000 0.481 617 E N 0.303 120.054 120.200 -0.749 0.000 2.077 617 E HA -0.270 4.086 4.350 0.010 0.000 0.193 617 E C 2.284 178.629 176.600 -0.424 0.000 0.989 617 E CA 1.143 56.794 56.400 -1.248 0.000 0.800 617 E CB -0.260 28.605 29.700 -1.392 0.000 0.746 617 E HN 0.692 nan 8.360 nan 0.000 0.452 618 Q N -0.558 119.096 119.800 -0.243 0.000 2.084 618 Q HA -0.236 4.110 4.340 0.010 0.000 0.202 618 Q C 1.991 178.008 176.000 0.029 0.000 0.978 618 Q CA 1.597 57.331 55.803 -0.116 0.000 0.844 618 Q CB -0.263 28.397 28.738 -0.130 0.000 0.898 618 Q HN 0.424 nan 8.270 nan 0.000 0.426 619 Y N 0.181 120.499 120.300 0.029 0.000 2.097 619 Y HA -0.321 4.235 4.550 0.010 0.000 0.282 619 Y C 1.958 177.943 175.900 0.142 0.000 1.152 619 Y CA 2.171 60.359 58.100 0.147 0.000 1.136 619 Y CB -0.551 38.007 38.460 0.163 0.000 0.975 619 Y HN 0.288 nan 8.280 nan 0.000 0.498 620 F N 1.347 121.437 119.950 0.234 0.000 2.091 620 F HA -0.329 4.204 4.527 0.010 0.000 0.299 620 F C 2.011 177.860 175.800 0.082 0.000 1.103 620 F CA 2.231 60.362 58.000 0.219 0.000 1.228 620 F CB -0.597 38.586 39.000 0.305 0.000 0.984 620 F HN 0.071 nan 8.300 nan 0.000 0.477 621 N N 0.498 119.330 118.700 0.220 0.000 2.520 621 N HA -0.054 4.691 4.740 0.010 0.000 0.185 621 N C 1.477 176.937 175.510 -0.083 0.000 1.068 621 N CA 0.995 54.083 53.050 0.064 0.000 0.911 621 N CB -0.399 38.130 38.487 0.070 0.000 0.961 621 N HN 0.425 nan 8.380 nan 0.000 0.446 622 A N 0.117 122.865 122.820 -0.120 0.000 2.275 622 A HA 0.088 4.414 4.320 0.010 0.000 0.212 622 A C 1.274 178.808 177.584 -0.084 0.000 1.201 622 A CA 0.198 52.136 52.037 -0.166 0.000 0.843 622 A CB -0.167 18.634 19.000 -0.331 0.000 0.873 622 A HN 0.340 nan 8.150 nan 0.000 0.492 623 T N -4.228 110.224 114.554 -0.170 0.000 2.876 623 T HA 0.402 4.758 4.350 0.010 0.000 0.277 623 T C 0.084 174.677 174.700 -0.178 0.000 0.997 623 T CA -0.082 61.895 62.100 -0.204 0.000 0.966 623 T CB 0.775 69.405 68.868 -0.398 0.000 1.312 623 T HN -0.070 nan 8.240 nan 0.000 0.598 624 D N -0.302 119.949 120.400 -0.247 0.000 2.340 624 D HA 0.161 4.807 4.640 0.010 0.000 0.220 624 D C 1.821 178.094 176.300 -0.045 0.000 1.039 624 D CA 0.103 53.967 54.000 -0.227 0.000 0.866 624 D CB -0.079 40.413 40.800 -0.513 0.000 0.913 624 D HN 0.285 nan 8.370 nan 0.000 0.523 625 M N 0.362 119.890 119.600 -0.121 0.000 2.144 625 M HA -0.101 4.385 4.480 0.010 0.000 0.260 625 M C -0.861 175.352 176.300 -0.145 0.000 1.067 625 M CA 1.316 56.532 55.300 -0.140 0.000 1.095 625 M CB -1.904 30.244 32.600 -0.754 0.000 1.365 625 M HN -0.039 nan 8.290 nan 0.000 0.406 626 P HA -0.145 nan 4.420 nan 0.000 0.226 626 P C 1.023 178.329 177.300 0.009 0.000 1.146 626 P CA 1.159 64.265 63.100 0.010 0.000 0.773 626 P CB -0.183 31.521 31.700 0.007 0.000 0.772 627 K N -2.288 118.088 120.400 -0.041 0.000 2.365 627 K HA -0.061 4.264 4.320 0.010 0.000 0.199 627 K C 1.215 177.639 176.600 -0.292 0.000 1.045 627 K CA 1.122 57.307 56.287 -0.170 0.000 0.962 627 K CB -0.139 32.215 32.500 -0.244 0.000 0.759 627 K HN 0.321 nan 8.250 nan 0.000 0.469 628 Y N -0.326 119.977 120.300 0.004 0.000 2.607 628 Y HA 0.234 4.790 4.550 0.010 0.000 0.276 628 Y C 0.915 176.769 175.900 -0.077 0.000 1.117 628 Y CA -0.472 57.591 58.100 -0.061 0.000 1.273 628 Y CB 0.730 39.047 38.460 -0.238 0.000 1.282 628 Y HN -0.075 nan 8.280 nan 0.000 0.514 629 M N -0.803 118.861 119.600 0.107 0.000 2.534 629 M HA 0.452 4.938 4.480 0.010 0.000 0.280 629 M C -0.784 175.695 176.300 0.299 0.000 1.217 629 M CA -0.912 54.476 55.300 0.147 0.000 0.893 629 M CB 1.850 34.502 32.600 0.087 0.000 1.730 629 M HN -0.027 nan 8.290 nan 0.000 0.483 630 T N -1.766 112.925 114.554 0.228 0.000 2.788 630 T HA 0.136 4.492 4.350 0.010 0.000 0.287 630 T C 0.821 175.615 174.700 0.157 0.000 1.007 630 T CA -0.440 61.816 62.100 0.259 0.000 1.005 630 T CB 1.194 70.151 68.868 0.148 0.000 1.012 630 T HN 0.947 nan 8.240 nan 0.000 0.530 631 W N 1.373 122.571 121.300 -0.171 0.000 2.335 631 W HA -0.206 4.460 4.660 0.010 0.000 0.311 631 W C 0.963 177.359 176.519 -0.206 0.000 1.213 631 W CA 1.866 58.858 57.345 -0.588 0.000 1.274 631 W CB -0.436 28.780 29.460 -0.406 0.000 1.148 631 W HN 0.714 nan 8.180 nan 0.000 0.498 632 D N 0.377 120.643 120.400 -0.224 0.000 2.117 632 D HA -0.204 4.442 4.640 0.010 0.000 0.197 632 D C 1.975 178.171 176.300 -0.172 0.000 0.987 632 D CA 1.962 55.808 54.000 -0.256 0.000 0.829 632 D CB -0.643 40.109 40.800 -0.080 0.000 0.961 632 D HN 0.429 nan 8.370 nan 0.000 0.460 633 E N -0.425 119.728 120.200 -0.079 0.000 2.072 633 E HA -0.148 4.208 4.350 0.010 0.000 0.191 633 E C 1.907 178.476 176.600 -0.052 0.000 0.985 633 E CA 0.418 56.797 56.400 -0.035 0.000 0.801 633 E CB -0.200 29.517 29.700 0.029 0.000 0.750 633 E HN 0.239 nan 8.360 nan 0.000 0.452 634 F N 0.962 120.780 119.950 -0.220 0.000 2.146 634 F HA -0.165 4.368 4.527 0.010 0.000 0.298 634 F C 1.993 177.610 175.800 -0.305 0.000 1.096 634 F CA 1.013 58.886 58.000 -0.213 0.000 1.275 634 F CB -0.325 38.565 39.000 -0.183 0.000 1.008 634 F HN -0.061 nan 8.300 nan 0.000 0.480 635 F N 1.367 120.856 119.950 -0.768 0.000 2.126 635 F HA -0.193 4.340 4.527 0.010 0.000 0.299 635 F C 2.520 178.022 175.800 -0.498 0.000 1.096 635 F CA 2.314 59.813 58.000 -0.835 0.000 1.255 635 F CB -0.599 37.796 39.000 -1.009 0.000 0.997 635 F HN -0.026 nan 8.300 nan 0.000 0.479 636 K N 0.315 120.547 120.400 -0.279 0.000 2.057 636 K HA -0.212 4.114 4.320 0.010 0.000 0.206 636 K C 2.338 178.778 176.600 -0.268 0.000 1.050 636 K CA 1.474 57.626 56.287 -0.225 0.000 0.935 636 K CB -0.214 32.228 32.500 -0.097 0.000 0.715 636 K HN 0.229 nan 8.250 nan 0.000 0.439 637 K N -1.120 119.112 120.400 -0.281 0.000 2.062 637 K HA -0.099 4.227 4.320 0.010 0.000 0.205 637 K C 1.187 177.608 176.600 -0.298 0.000 1.051 637 K CA 1.566 57.696 56.287 -0.263 0.000 0.941 637 K CB 0.050 32.407 32.500 -0.237 0.000 0.719 637 K HN 0.424 nan 8.250 nan 0.000 0.440 638 G N -0.488 108.011 108.800 -0.500 0.000 2.336 638 G HA2 -0.302 3.663 3.960 0.010 0.000 0.233 638 G HA3 -0.302 3.663 3.960 0.010 0.000 0.233 638 G C -0.015 174.739 174.900 -0.244 0.000 1.053 638 G CA 0.662 45.524 45.100 -0.397 0.000 0.625 638 G HN 0.519 nan 8.290 nan 0.000 0.511 639 Y N -2.031 118.155 120.300 -0.189 0.000 2.609 639 Y HA 0.785 5.341 4.550 0.010 0.000 0.336 639 Y C -1.434 174.633 175.900 0.279 0.000 1.129 639 Y CA -2.354 55.787 58.100 0.069 0.000 1.040 639 Y CB 1.031 39.506 38.460 0.026 0.000 1.310 639 Y HN 0.720 nan 8.280 nan 0.000 0.460 640 F N 2.096 122.151 119.950 0.175 0.000 2.574 640 F HA 0.714 5.247 4.527 0.010 0.000 0.313 640 F C -1.936 173.829 175.800 -0.059 0.000 1.130 640 F CA -1.245 56.746 58.000 -0.017 0.000 0.936 640 F CB 1.979 41.045 39.000 0.110 0.000 1.219 640 F HN 0.516 nan 8.300 nan 0.000 0.445 641 V N 6.585 125.956 119.914 -0.906 0.000 2.364 641 V HA 0.292 4.418 4.120 0.010 0.000 0.272 641 V C -0.197 175.088 176.094 -1.349 0.000 1.036 641 V CA -0.844 60.934 62.300 -0.871 0.000 0.880 641 V CB 1.040 32.367 31.823 -0.826 0.000 0.991 641 V HN 0.609 nan 8.190 nan 0.000 0.460 642 V N 8.531 127.873 119.914 -0.953 0.000 2.599 642 V HA 0.105 4.231 4.120 0.010 0.000 0.300 642 V C -1.754 173.969 176.094 -0.619 0.000 1.034 642 V CA -0.900 60.844 62.300 -0.926 0.000 1.115 642 V CB 0.579 31.992 31.823 -0.683 0.000 0.934 642 V HN 0.759 nan 8.190 nan 0.000 0.485 643 P HA 0.114 nan 4.420 nan 0.000 0.270 643 P C -0.558 176.672 177.300 -0.116 0.000 1.223 643 P CA -0.297 62.637 63.100 -0.276 0.000 0.785 643 P CB 0.420 32.011 31.700 -0.182 0.000 0.923 644 D N 0.826 121.217 120.400 -0.014 0.000 2.339 644 D HA 0.075 4.721 4.640 0.010 0.000 0.245 644 D C -0.297 176.037 176.300 0.057 0.000 1.115 644 D CA -0.019 54.016 54.000 0.058 0.000 0.917 644 D CB 0.145 41.014 40.800 0.116 0.000 1.192 644 D HN 0.078 nan 8.370 nan 0.000 0.428 645 N N 2.905 121.638 118.700 0.056 0.000 2.851 645 N HA 0.291 5.037 4.740 0.010 0.000 0.248 645 N C -2.254 173.283 175.510 0.045 0.000 1.221 645 N CA -1.834 51.252 53.050 0.061 0.000 0.847 645 N CB 1.289 39.817 38.487 0.068 0.000 1.150 645 N HN 0.176 nan 8.380 nan 0.000 0.507 646 P HA 0.005 nan 4.420 nan 0.000 0.220 646 P C 0.725 178.050 177.300 0.041 0.000 1.148 646 P CA 0.912 64.043 63.100 0.052 0.000 0.803 646 P CB 0.484 32.220 31.700 0.060 0.000 0.782 647 N N -0.493 118.233 118.700 0.043 0.000 2.416 647 N HA -0.024 4.721 4.740 0.010 0.000 0.177 647 N C 0.797 176.330 175.510 0.038 0.000 1.036 647 N CA 0.209 53.283 53.050 0.040 0.000 0.901 647 N CB -0.357 38.155 38.487 0.042 0.000 0.976 647 N HN 0.325 nan 8.380 nan 0.000 0.444 648 R N 2.522 123.046 120.500 0.039 0.000 2.640 648 R HA 0.016 4.361 4.340 0.010 0.000 0.270 648 R C 0.154 176.475 176.300 0.036 0.000 1.024 648 R CA -0.207 55.918 56.100 0.042 0.000 1.085 648 R CB 0.244 30.572 30.300 0.047 0.000 0.963 648 R HN 0.037 nan 8.270 nan 0.000 0.426 649 K N 2.469 122.894 120.400 0.042 0.000 2.326 649 K HA 0.133 4.459 4.320 0.010 0.000 0.275 649 K C -0.728 175.906 176.600 0.057 0.000 1.018 649 K CA -0.664 55.649 56.287 0.044 0.000 0.962 649 K CB 0.838 33.362 32.500 0.041 0.000 0.953 649 K HN 0.351 nan 8.250 nan 0.000 0.475 650 K N 2.723 123.156 120.400 0.056 0.000 2.297 650 K HA 0.104 4.430 4.320 0.010 0.000 0.286 650 K C -0.391 176.268 176.600 0.099 0.000 1.053 650 K CA -0.323 56.009 56.287 0.075 0.000 0.940 650 K CB 1.212 33.742 32.500 0.050 0.000 1.019 650 K HN 0.873 nan 8.250 nan 0.000 0.475 651 T N -1.196 113.440 114.554 0.137 0.000 2.977 651 T HA 0.295 4.651 4.350 0.010 0.000 0.346 651 T C 0.119 174.931 174.700 0.187 0.000 1.140 651 T CA -0.845 61.340 62.100 0.142 0.000 1.040 651 T CB 0.315 69.239 68.868 0.094 0.000 1.046 651 T HN 0.096 nan 8.240 nan 0.000 0.494 652 V N 3.298 123.312 119.914 0.165 0.000 2.655 652 V HA 0.458 4.584 4.120 0.010 0.000 0.300 652 V C 1.388 177.604 176.094 0.203 0.000 1.044 652 V CA -0.614 61.776 62.300 0.150 0.000 1.095 652 V CB 0.048 31.927 31.823 0.094 0.000 0.952 652 V HN 1.161 nan 8.190 nan 0.000 0.485 653 A N 5.344 128.281 122.820 0.196 0.000 2.591 653 A HA 0.224 4.550 4.320 0.010 0.000 0.244 653 A C 1.144 178.819 177.584 0.153 0.000 1.031 653 A CA 0.350 52.522 52.037 0.224 0.000 0.767 653 A CB -0.714 18.356 19.000 0.116 0.000 0.942 653 A HN 1.296 nan 8.150 nan 0.000 0.514 654 L N -0.284 121.022 121.223 0.139 0.000 4.988 654 L HA -0.328 4.018 4.340 0.010 0.000 0.439 654 L C 2.058 178.787 176.870 -0.235 0.000 1.080 654 L CA 1.355 56.068 54.840 -0.212 0.000 1.018 654 L CB -1.245 40.798 42.059 -0.027 0.000 1.945 654 L HN 0.963 nan 8.230 nan 0.000 0.782 655 R N 1.109 121.596 120.500 -0.022 0.000 2.092 655 R HA -0.169 4.177 4.340 0.010 0.000 0.231 655 R C 2.241 178.558 176.300 0.029 0.000 1.119 655 R CA 2.118 58.238 56.100 0.034 0.000 0.970 655 R CB -0.224 30.140 30.300 0.106 0.000 0.864 655 R HN 0.757 nan 8.270 nan 0.000 0.440 656 W N -0.273 121.101 121.300 0.124 0.000 2.342 656 W HA -0.213 4.453 4.660 0.011 0.000 0.297 656 W C 1.509 178.099 176.519 0.117 0.000 1.213 656 W CA 0.321 57.722 57.345 0.094 0.000 1.251 656 W CB -1.239 28.270 29.460 0.082 0.000 1.136 656 W HN 0.056 nan 8.180 nan 0.000 0.526 657 F N 2.864 122.294 119.950 -0.867 0.000 2.163 657 F HA 0.124 4.657 4.527 0.010 0.000 0.297 657 F C 2.599 178.194 175.800 -0.342 0.000 1.094 657 F CA 2.367 59.913 58.000 -0.758 0.000 1.290 657 F CB -0.855 37.458 39.000 -1.146 0.000 1.017 657 F HN -0.103 nan 8.300 nan 0.000 0.483 658 A N 0.000 122.637 122.820 -0.306 0.000 1.972 658 A HA -0.166 4.160 4.320 0.010 0.000 0.219 658 A C 1.937 179.380 177.584 -0.235 0.000 1.169 658 A CA 1.759 53.670 52.037 -0.209 0.000 0.635 658 A CB -0.750 18.336 19.000 0.143 0.000 0.810 658 A HN 0.579 nan 8.150 nan 0.000 0.446 659 E N -1.069 119.049 120.200 -0.138 0.000 2.465 659 E HA 0.288 4.644 4.350 0.010 0.000 0.191 659 E C 0.807 177.353 176.600 -0.089 0.000 1.053 659 E CA 0.107 56.459 56.400 -0.080 0.000 0.869 659 E CB -0.102 29.599 29.700 0.001 0.000 0.977 659 E HN 0.660 nan 8.360 nan 0.000 0.483 660 G N 3.054 111.754 108.800 -0.167 0.000 2.323 660 G HA2 -0.341 3.625 3.960 0.010 0.000 0.292 660 G HA3 -0.341 3.625 3.960 0.010 0.000 0.292 660 G C 0.125 175.038 174.900 0.022 0.000 1.040 660 G CA 1.054 46.088 45.100 -0.110 0.000 0.942 660 G HN 0.360 nan 8.290 nan 0.000 0.506 661 R N -1.680 118.893 120.500 0.122 0.000 2.950 661 R HA 0.738 5.084 4.340 0.010 0.000 0.253 661 R C -0.468 175.970 176.300 0.230 0.000 1.168 661 R CA -1.145 55.038 56.100 0.139 0.000 1.014 661 R CB 0.995 31.360 30.300 0.108 0.000 1.228 661 R HN 0.075 nan 8.270 nan 0.000 0.487 662 E N 1.862 122.129 120.200 0.112 0.000 2.414 662 E HA -0.012 4.344 4.350 0.010 0.000 0.263 662 E C -0.507 176.032 176.600 -0.102 0.000 1.000 662 E CA -0.076 56.331 56.400 0.013 0.000 0.914 662 E CB 0.548 30.215 29.700 -0.054 0.000 0.948 662 E HN 0.235 nan 8.360 nan 0.000 0.444 663 K N 3.355 123.453 120.400 -0.504 0.000 2.491 663 K HA -0.101 4.224 4.320 0.010 0.000 0.279 663 K C -0.371 175.818 176.600 -0.686 0.000 1.026 663 K CA 0.386 55.865 56.287 -1.347 0.000 1.070 663 K CB 0.365 31.914 32.500 -1.585 0.000 0.887 663 K HN 0.627 nan 8.250 nan 0.000 0.481 664 D N 1.543 121.608 120.400 -0.559 0.000 2.500 664 D HA -0.026 4.620 4.640 0.010 0.000 0.217 664 D C 0.436 176.621 176.300 -0.193 0.000 1.159 664 D CA -0.253 53.605 54.000 -0.238 0.000 0.828 664 D CB -0.024 40.741 40.800 -0.059 0.000 1.039 664 D HN 0.501 nan 8.370 nan 0.000 0.512 665 T N -2.166 112.231 114.554 -0.262 0.000 2.810 665 T HA 0.443 4.799 4.350 0.010 0.000 0.277 665 T C -1.991 172.489 174.700 -0.367 0.000 0.973 665 T CA -1.292 60.640 62.100 -0.280 0.000 0.949 665 T CB 1.570 70.308 68.868 -0.216 0.000 1.075 665 T HN -0.320 nan 8.240 nan 0.000 0.537 666 P HA 0.235 nan 4.420 nan 0.000 0.253 666 P C -0.109 177.122 177.300 -0.114 0.000 1.260 666 P CA -0.119 62.779 63.100 -0.336 0.000 0.800 666 P CB -0.094 31.416 31.700 -0.318 0.000 1.162 667 D N -1.023 119.297 120.400 -0.133 0.000 2.419 667 D HA -0.096 4.550 4.640 0.010 0.000 0.236 667 D C 0.237 176.671 176.300 0.222 0.000 1.165 667 D CA 0.125 54.281 54.000 0.260 0.000 0.882 667 D CB 0.380 41.422 40.800 0.403 0.000 1.201 667 D HN 0.013 nan 8.370 nan 0.000 0.443 668 W N 1.663 122.831 121.300 -0.221 0.000 3.377 668 W HA 0.373 5.039 4.660 0.010 0.000 0.277 668 W C 0.846 176.825 176.519 -0.901 0.000 1.311 668 W CA -0.176 56.898 57.345 -0.452 0.000 1.703 668 W CB -0.504 28.628 29.460 -0.546 0.000 1.095 668 W HN 0.375 nan 8.180 nan 0.000 0.715 669 G N -0.692 107.428 108.800 -1.134 0.000 2.550 669 G HA2 0.445 4.411 3.960 0.010 0.000 0.293 669 G HA3 0.445 4.411 3.960 0.010 0.000 0.293 669 G C -3.054 171.149 174.900 -1.162 0.000 1.402 669 G CA -1.119 42.897 45.100 -1.806 0.000 0.784 669 G HN -0.430 nan 8.290 nan 0.000 0.482 670 P HA 0.270 nan 4.420 nan 0.000 0.274 670 P C -0.377 176.612 177.300 -0.519 0.000 1.246 670 P CA -0.329 62.288 63.100 -0.805 0.000 0.795 670 P CB 1.009 32.584 31.700 -0.210 0.000 1.006 671 R N 0.673 120.962 120.500 -0.351 0.000 2.594 671 R HA 0.171 4.516 4.340 0.010 0.000 0.272 671 R C 1.817 178.016 176.300 -0.169 0.000 1.074 671 R CA -0.483 55.483 56.100 -0.224 0.000 1.105 671 R CB 0.081 30.303 30.300 -0.130 0.000 1.008 671 R HN 0.475 nan 8.270 nan 0.000 0.472 672 L N 1.977 123.108 121.223 -0.153 0.000 2.081 672 L HA -0.296 4.050 4.340 0.010 0.000 0.212 672 L C 1.828 178.646 176.870 -0.086 0.000 1.080 672 L CA 2.147 56.913 54.840 -0.124 0.000 0.754 672 L CB -0.700 41.288 42.059 -0.118 0.000 0.893 672 L HN 0.757 nan 8.230 nan 0.000 0.433 673 N N -0.934 117.723 118.700 -0.072 0.000 2.512 673 N HA -0.175 4.571 4.740 0.010 0.000 0.183 673 N C 1.084 176.573 175.510 -0.034 0.000 1.073 673 N CA 0.987 54.010 53.050 -0.046 0.000 0.911 673 N CB -0.365 38.102 38.487 -0.034 0.000 0.964 673 N HN 0.374 nan 8.380 nan 0.000 0.447 674 N N -0.893 117.781 118.700 -0.044 0.000 2.268 674 N HA 0.117 4.863 4.740 0.010 0.000 0.204 674 N C -0.675 174.824 175.510 -0.019 0.000 1.124 674 N CA -0.091 52.944 53.050 -0.025 0.000 0.838 674 N CB 0.336 38.812 38.487 -0.019 0.000 0.994 674 N HN 0.336 nan 8.380 nan 0.000 0.489 675 Q N -0.269 119.514 119.800 -0.029 0.000 2.495 675 Q HA 0.485 4.831 4.340 0.010 0.000 0.287 675 Q C -1.284 174.710 176.000 -0.011 0.000 1.078 675 Q CA -0.897 54.899 55.803 -0.011 0.000 0.793 675 Q CB 2.900 31.620 28.738 -0.031 0.000 1.459 675 Q HN -0.119 nan 8.270 nan 0.000 0.422 676 V N 0.983 120.901 119.914 0.007 0.000 2.347 676 V HA 0.121 4.246 4.120 0.010 0.000 0.280 676 V C -0.099 175.994 176.094 -0.000 0.000 1.021 676 V CA -0.473 61.828 62.300 0.002 0.000 0.847 676 V CB 1.021 32.852 31.823 0.013 0.000 0.990 676 V HN 1.070 nan 8.190 nan 0.000 0.444 677 C N 5.462 124.752 119.300 -0.017 0.000 4.268 677 C HA -0.154 4.312 4.460 0.010 0.000 0.299 677 C C 1.465 176.437 174.990 -0.030 0.000 1.429 677 C CA 0.819 59.824 59.018 -0.023 0.000 2.018 677 C CB -2.419 25.314 27.740 -0.011 0.000 1.277 677 C HN 1.200 nan 8.230 nan 0.000 0.767 678 R N -1.882 118.589 120.500 -0.048 0.000 3.502 678 R HA -0.243 4.103 4.340 0.010 0.000 0.266 678 R C -0.430 175.843 176.300 -0.045 0.000 1.077 678 R CA 1.734 57.785 56.100 -0.081 0.000 0.718 678 R CB -1.800 28.421 30.300 -0.131 0.000 1.120 678 R HN 0.779 nan 8.270 nan 0.000 0.457 679 K N 0.298 120.723 120.400 0.041 0.000 2.328 679 K HA 0.689 5.014 4.320 0.010 0.000 0.246 679 K C 0.406 177.150 176.600 0.239 0.000 0.955 679 K CA -0.275 56.110 56.287 0.162 0.000 0.817 679 K CB 2.104 34.678 32.500 0.123 0.000 1.208 679 K HN 0.386 nan 8.250 nan 0.000 0.432 680 G N 0.819 109.890 108.800 0.451 0.000 2.781 680 G HA2 -0.206 3.760 3.960 0.010 0.000 0.683 680 G HA3 -0.206 3.760 3.960 0.010 0.000 0.683 680 G C -0.601 174.505 174.900 0.345 0.000 1.390 680 G CA -0.973 44.378 45.100 0.419 0.000 0.850 680 G HN 0.404 nan 8.290 nan 0.000 0.557 681 L N 0.356 121.658 121.223 0.131 0.000 2.475 681 L HA 0.301 4.647 4.340 0.010 0.000 0.253 681 L C 2.244 179.114 176.870 -0.000 0.000 1.198 681 L CA 0.174 54.974 54.840 -0.066 0.000 0.814 681 L CB 0.693 42.587 42.059 -0.275 0.000 1.134 681 L HN 0.904 nan 8.230 nan 0.000 0.478 682 Q N 0.366 120.149 119.800 -0.028 0.000 2.291 682 Q HA -0.095 4.251 4.340 0.010 0.000 0.206 682 Q C 0.594 176.600 176.000 0.010 0.000 0.976 682 Q CA 0.944 56.762 55.803 0.025 0.000 0.875 682 Q CB 0.004 28.812 28.738 0.117 0.000 0.927 682 Q HN 0.840 nan 8.270 nan 0.000 0.450 683 T N -2.300 112.254 114.554 0.001 0.000 2.855 683 T HA 0.001 4.357 4.350 0.010 0.000 0.322 683 T C 1.045 175.752 174.700 0.013 0.000 1.088 683 T CA 0.227 62.337 62.100 0.016 0.000 1.104 683 T CB 0.998 69.887 68.868 0.035 0.000 0.996 683 T HN 0.085 nan 8.240 nan 0.000 0.549 684 T N 1.781 116.338 114.554 0.005 0.000 2.624 684 T HA -0.181 4.175 4.350 0.010 0.000 0.268 684 T C 2.276 176.964 174.700 -0.021 0.000 1.041 684 T CA 2.352 64.448 62.100 -0.008 0.000 1.159 684 T CB -1.024 67.835 68.868 -0.014 0.000 0.863 684 T HN 1.004 nan 8.240 nan 0.000 0.434 685 T N -1.238 113.283 114.554 -0.055 0.000 3.055 685 T HA 0.286 4.642 4.350 0.010 0.000 0.265 685 T C 1.862 176.579 174.700 0.028 0.000 1.111 685 T CA 1.112 63.178 62.100 -0.057 0.000 1.118 685 T CB -0.362 68.405 68.868 -0.167 0.000 0.909 685 T HN 0.625 nan 8.240 nan 0.000 0.501 686 G N 1.092 109.923 108.800 0.052 0.000 2.179 686 G HA2 -0.239 3.727 3.960 0.010 0.000 0.260 686 G HA3 -0.239 3.727 3.960 0.010 0.000 0.260 686 G C -0.005 175.008 174.900 0.188 0.000 0.977 686 G CA 0.441 45.606 45.100 0.107 0.000 0.641 686 G HN 0.714 nan 8.290 nan 0.000 0.533 687 K N -0.725 119.778 120.400 0.172 0.000 2.313 687 K HA 0.705 5.031 4.320 0.010 0.000 0.235 687 K C 0.083 176.817 176.600 0.222 0.000 1.035 687 K CA -1.001 55.450 56.287 0.274 0.000 0.868 687 K CB 2.125 34.785 32.500 0.266 0.000 1.232 687 K HN 0.006 nan 8.250 nan 0.000 0.459 688 V N 2.390 122.479 119.914 0.293 0.000 2.439 688 V HA 0.022 4.148 4.120 0.010 0.000 0.271 688 V C -0.231 175.993 176.094 0.217 0.000 1.040 688 V CA 0.113 62.528 62.300 0.192 0.000 1.002 688 V CB 0.177 32.120 31.823 0.199 0.000 1.000 688 V HN 0.597 nan 8.190 nan 0.000 0.477 689 E N 4.574 124.851 120.200 0.129 0.000 2.014 689 E HA 0.240 4.596 4.350 0.010 0.000 0.275 689 E C -0.086 176.564 176.600 0.083 0.000 0.997 689 E CA -0.249 56.292 56.400 0.234 0.000 0.804 689 E CB 0.640 30.480 29.700 0.234 0.000 1.090 689 E HN 0.608 nan 8.360 nan 0.000 0.401 690 F N 1.570 121.550 119.950 0.049 0.000 2.365 690 F HA 0.012 4.545 4.527 0.010 0.000 0.300 690 F C 1.028 176.844 175.800 0.027 0.000 1.090 690 F CA 0.691 58.635 58.000 -0.093 0.000 1.408 690 F CB 0.219 39.087 39.000 -0.220 0.000 1.060 690 F HN 0.337 nan 8.300 nan 0.000 0.534 691 I N 0.455 121.179 120.570 0.258 0.000 2.437 691 I HA 0.329 4.505 4.170 0.010 0.000 0.279 691 I C -0.097 176.159 176.117 0.232 0.000 1.028 691 I CA -0.897 60.527 61.300 0.206 0.000 1.142 691 I CB 0.937 39.036 38.000 0.164 0.000 1.266 691 I HN -0.182 nan 8.210 nan 0.000 0.461 692 A N 4.080 126.999 122.820 0.165 0.000 2.491 692 A HA 0.243 4.569 4.320 0.010 0.000 0.261 692 A C 1.489 179.163 177.584 0.151 0.000 1.101 692 A CA 0.100 52.230 52.037 0.154 0.000 0.772 692 A CB 0.084 19.158 19.000 0.124 0.000 1.043 692 A HN 0.861 nan 8.150 nan 0.000 0.501 693 T N 0.444 115.087 114.554 0.148 0.000 2.821 693 T HA -0.187 4.168 4.350 0.010 0.000 0.267 693 T C 1.951 176.714 174.700 0.105 0.000 1.046 693 T CA 1.693 63.865 62.100 0.119 0.000 1.139 693 T CB -0.676 68.231 68.868 0.065 0.000 0.871 693 T HN 1.016 nan 8.240 nan 0.000 0.454 694 S N 2.465 118.231 115.700 0.111 0.000 2.356 694 S HA 0.010 4.486 4.470 0.010 0.000 0.223 694 S C 2.114 176.756 174.600 0.069 0.000 1.032 694 S CA 1.001 59.267 58.200 0.110 0.000 1.005 694 S CB -1.032 62.287 63.200 0.199 0.000 0.867 694 S HN 0.508 nan 8.310 nan 0.000 0.449 695 L N 1.154 122.384 121.223 0.011 0.000 2.156 695 L HA 0.047 4.393 4.340 0.010 0.000 0.208 695 L C 2.880 179.825 176.870 0.126 0.000 1.095 695 L CA 1.299 56.142 54.840 0.004 0.000 0.770 695 L CB -0.430 41.582 42.059 -0.079 0.000 0.914 695 L HN 0.363 nan 8.230 nan 0.000 0.439 696 K N 0.639 121.107 120.400 0.113 0.000 2.097 696 K HA -0.153 4.173 4.320 0.010 0.000 0.205 696 K C 1.748 178.420 176.600 0.120 0.000 1.050 696 K CA 1.429 57.785 56.287 0.114 0.000 0.938 696 K CB 0.008 32.577 32.500 0.115 0.000 0.718 696 K HN 0.394 nan 8.250 nan 0.000 0.442 697 N N -0.362 118.415 118.700 0.130 0.000 2.084 697 N HA -0.173 4.573 4.740 0.010 0.000 0.190 697 N C 1.692 177.311 175.510 0.183 0.000 1.030 697 N CA 1.059 54.188 53.050 0.132 0.000 0.849 697 N CB -0.178 38.382 38.487 0.123 0.000 1.012 697 N HN 0.070 nan 8.380 nan 0.000 0.423 698 F N 2.699 122.654 119.950 0.010 0.000 2.069 698 F HA -0.205 4.328 4.527 0.010 0.000 0.298 698 F C 2.375 178.224 175.800 0.082 0.000 1.113 698 F CA 1.594 59.589 58.000 -0.008 0.000 1.214 698 F CB -0.429 38.509 39.000 -0.103 0.000 0.978 698 F HN 0.137 nan 8.300 nan 0.000 0.474 699 E N -0.478 119.783 120.200 0.101 0.000 2.106 699 E HA -0.217 4.139 4.350 0.010 0.000 0.192 699 E C 1.763 178.355 176.600 -0.013 0.000 0.984 699 E CA 1.557 57.956 56.400 -0.002 0.000 0.806 699 E CB -0.834 28.902 29.700 0.060 0.000 0.750 699 E HN 0.575 nan 8.360 nan 0.000 0.458 700 E N 0.812 121.030 120.200 0.030 0.000 2.347 700 E HA -0.112 4.244 4.350 0.010 0.000 0.196 700 E C 1.743 178.343 176.600 0.000 0.000 1.008 700 E CA 0.479 56.890 56.400 0.017 0.000 0.852 700 E CB 0.014 29.738 29.700 0.040 0.000 0.783 700 E HN 0.398 nan 8.360 nan 0.000 0.505 701 Q N -0.629 119.180 119.800 0.015 0.000 2.444 701 Q HA 0.056 4.402 4.340 0.010 0.000 0.206 701 Q C 1.015 176.939 176.000 -0.127 0.000 0.948 701 Q CA 0.495 56.309 55.803 0.017 0.000 0.946 701 Q CB 0.796 29.625 28.738 0.152 0.000 1.027 701 Q HN 0.394 nan 8.270 nan 0.000 0.513 702 G N -0.227 108.459 108.800 -0.190 0.000 2.184 702 G HA2 -0.245 3.721 3.960 0.010 0.000 0.206 702 G HA3 -0.245 3.721 3.960 0.010 0.000 0.206 702 G C -0.387 174.220 174.900 -0.489 0.000 0.995 702 G CA -0.604 44.301 45.100 -0.324 0.000 0.651 702 G HN 0.315 nan 8.290 nan 0.000 0.511 703 Y N 2.244 122.217 120.300 -0.545 0.000 2.636 703 Y HA 0.464 5.020 4.550 0.010 0.000 0.334 703 Y C 0.987 176.655 175.900 -0.387 0.000 1.286 703 Y CA -1.039 56.581 58.100 -0.800 0.000 1.688 703 Y CB 0.072 37.207 38.460 -2.208 0.000 1.662 703 Y HN 0.066 nan 8.280 nan 0.000 0.465 704 I N 2.529 123.104 120.570 0.008 0.000 2.533 704 I HA 0.056 4.232 4.170 0.010 0.000 0.284 704 I C 0.096 176.364 176.117 0.252 0.000 1.109 704 I CA 0.022 61.381 61.300 0.097 0.000 1.412 704 I CB 0.686 38.714 38.000 0.047 0.000 1.396 704 I HN 0.464 nan 8.210 nan 0.000 0.543 705 D N 5.217 125.761 120.400 0.239 0.000 2.323 705 D HA 0.069 4.715 4.640 0.010 0.000 0.242 705 D C 0.776 177.189 176.300 0.189 0.000 1.347 705 D CA -0.348 53.817 54.000 0.274 0.000 0.988 705 D CB 0.893 41.966 40.800 0.456 0.000 1.314 705 D HN 0.657 nan 8.370 nan 0.000 0.564 706 E N 1.739 122.020 120.200 0.136 0.000 2.160 706 E HA -0.240 4.116 4.350 0.010 0.000 0.195 706 E C 0.222 176.791 176.600 -0.052 0.000 0.991 706 E CA 1.184 57.604 56.400 0.033 0.000 0.810 706 E CB 0.142 29.838 29.700 -0.007 0.000 0.742 706 E HN 0.515 nan 8.360 nan 0.000 0.466 707 H N -0.832 118.315 119.070 0.128 0.000 2.524 707 H HA 0.247 4.809 4.556 0.010 0.000 0.280 707 H C 0.206 175.632 175.328 0.163 0.000 1.018 707 H CA 0.301 56.445 56.048 0.161 0.000 1.165 707 H CB 0.352 30.247 29.762 0.223 0.000 1.411 707 H HN -0.103 nan 8.280 nan 0.000 0.569 708 R N 1.358 121.986 120.500 0.214 0.000 2.627 708 R HA 0.146 4.492 4.340 0.010 0.000 0.251 708 R C -3.124 173.267 176.300 0.152 0.000 1.524 708 R CA -1.501 54.716 56.100 0.194 0.000 1.606 708 R CB 0.576 31.016 30.300 0.233 0.000 1.396 708 R HN 0.106 nan 8.270 nan 0.000 0.724 709 P HA 0.026 nan 4.420 nan 0.000 0.272 709 P C 0.643 177.997 177.300 0.090 0.000 1.223 709 P CA 0.116 63.267 63.100 0.085 0.000 0.784 709 P CB 1.398 33.123 31.700 0.042 0.000 0.923 710 S N 2.169 117.919 115.700 0.084 0.000 2.399 710 S HA -0.115 4.361 4.470 0.010 0.000 0.231 710 S C 1.120 175.784 174.600 0.106 0.000 1.022 710 S CA 0.616 58.868 58.200 0.087 0.000 0.983 710 S CB -0.510 62.746 63.200 0.093 0.000 0.803 710 S HN 0.600 nan 8.310 nan 0.000 0.480 711 M N 2.538 122.201 119.600 0.104 0.000 2.209 711 M HA 0.294 4.780 4.480 0.010 0.000 0.355 711 M C -0.449 175.968 176.300 0.196 0.000 1.171 711 M CA -0.712 54.679 55.300 0.151 0.000 1.069 711 M CB 0.899 33.566 32.600 0.111 0.000 1.622 711 M HN 0.325 nan 8.290 nan 0.000 0.459 712 H N 4.379 123.560 119.070 0.185 0.000 3.138 712 H HA 0.261 4.822 4.556 0.009 0.000 0.275 712 H C -0.922 174.725 175.328 0.530 0.000 0.997 712 H CA 0.897 57.108 56.048 0.271 0.000 1.460 712 H CB 0.102 29.945 29.762 0.136 0.000 1.524 712 H HN 0.751 nan 8.280 nan 0.000 0.532 713 T N 1.583 116.248 114.554 0.186 0.000 2.804 713 T HA 0.172 4.528 4.350 0.010 0.000 0.290 713 T C -0.750 174.115 174.700 0.275 0.000 1.099 713 T CA -1.014 61.060 62.100 -0.045 0.000 1.011 713 T CB 0.536 69.078 68.868 -0.543 0.000 1.291 713 T HN 0.455 nan 8.240 nan 0.000 0.523 714 Y N 1.833 122.119 120.300 -0.023 0.000 2.632 714 Y HA 0.505 5.061 4.550 0.010 0.000 0.336 714 Y C -0.479 175.542 175.900 0.201 0.000 1.237 714 Y CA -1.076 57.124 58.100 0.165 0.000 1.595 714 Y CB -0.578 37.846 38.460 -0.059 0.000 1.508 714 Y HN 0.491 nan 8.280 nan 0.000 0.480 715 V N 8.552 128.453 119.914 -0.021 0.000 2.408 715 V HA 0.205 4.331 4.120 0.010 0.000 0.267 715 V C -1.967 173.984 176.094 -0.237 0.000 1.047 715 V CA -1.917 60.322 62.300 -0.102 0.000 0.937 715 V CB 0.533 32.356 31.823 0.000 0.000 0.999 715 V HN 0.629 nan 8.190 nan 0.000 0.472 716 P HA 0.125 nan 4.420 nan 0.000 0.264 716 P C -0.109 177.147 177.300 -0.073 0.000 1.193 716 P CA 0.126 62.943 63.100 -0.470 0.000 0.763 716 P CB 0.492 31.723 31.700 -0.782 0.000 0.810 717 A N 5.026 127.854 122.820 0.014 0.000 2.524 717 A HA 0.006 4.332 4.320 0.010 0.000 0.250 717 A C 1.315 178.945 177.584 0.077 0.000 1.078 717 A CA -0.434 51.603 52.037 0.001 0.000 0.761 717 A CB -0.384 18.571 19.000 -0.075 0.000 1.012 717 A HN 0.840 nan 8.150 nan 0.000 0.500 718 W N 1.658 123.029 121.300 0.120 0.000 2.611 718 W HA 0.039 4.705 4.660 0.010 0.000 0.251 718 W C 0.174 176.731 176.519 0.064 0.000 1.265 718 W CA 0.722 58.114 57.345 0.078 0.000 1.295 718 W CB -0.187 29.225 29.460 -0.080 0.000 1.129 718 W HN 0.746 nan 8.180 nan 0.000 0.630 719 E N 2.193 122.396 120.200 0.005 0.000 3.303 719 E HA 0.208 4.564 4.350 0.010 0.000 0.215 719 E C -0.637 175.941 176.600 -0.037 0.000 1.181 719 E CA -0.176 56.254 56.400 0.050 0.000 0.998 719 E CB 0.358 30.040 29.700 -0.030 0.000 1.312 719 E HN 0.059 nan 8.360 nan 0.000 0.412 720 S N 1.071 116.799 115.700 0.047 0.000 2.632 720 S HA 0.273 4.749 4.470 0.010 0.000 0.289 720 S C 0.858 175.476 174.600 0.029 0.000 1.115 720 S CA -0.792 57.422 58.200 0.024 0.000 0.889 720 S CB 1.647 64.900 63.200 0.088 0.000 1.116 720 S HN 0.351 nan 8.310 nan 0.000 0.486 721 Q N 0.667 120.459 119.800 -0.014 0.000 2.167 721 Q HA -0.081 4.264 4.340 0.010 0.000 0.202 721 Q C 1.609 177.561 176.000 -0.080 0.000 0.970 721 Q CA 1.536 57.318 55.803 -0.034 0.000 0.855 721 Q CB -0.313 28.398 28.738 -0.045 0.000 0.911 721 Q HN 0.861 nan 8.270 nan 0.000 0.438 722 K N -1.302 118.992 120.400 -0.178 0.000 2.358 722 K HA 0.072 4.397 4.320 0.010 0.000 0.200 722 K C 0.683 177.030 176.600 -0.422 0.000 1.030 722 K CA 0.268 56.364 56.287 -0.318 0.000 1.097 722 K CB 0.526 32.770 32.500 -0.428 0.000 0.862 722 K HN 0.146 nan 8.250 nan 0.000 0.534 723 H N -0.098 119.008 119.070 0.060 0.000 2.893 723 H HA 0.199 4.761 4.556 0.009 0.000 0.270 723 H C -0.421 174.972 175.328 0.108 0.000 1.095 723 H CA -0.179 55.923 56.048 0.090 0.000 1.186 723 H CB 1.224 31.052 29.762 0.111 0.000 1.562 723 H HN 0.126 nan 8.280 nan 0.000 0.536 724 S N 1.365 117.163 115.700 0.164 0.000 2.482 724 S HA 0.311 4.787 4.470 0.010 0.000 0.303 724 S C -1.890 172.770 174.600 0.100 0.000 1.091 724 S CA -1.485 56.809 58.200 0.156 0.000 1.057 724 S CB 1.863 65.165 63.200 0.170 0.000 1.031 724 S HN -0.141 nan 8.310 nan 0.000 0.485 725 P HA -0.010 nan 4.420 nan 0.000 0.222 725 P C 1.077 178.400 177.300 0.039 0.000 1.147 725 P CA 0.430 63.564 63.100 0.056 0.000 0.790 725 P CB 0.133 31.867 31.700 0.057 0.000 0.780 726 L N -0.623 120.647 121.223 0.079 0.000 2.275 726 L HA -0.039 4.307 4.340 0.010 0.000 0.215 726 L C 2.281 179.179 176.870 0.045 0.000 1.119 726 L CA 1.221 56.120 54.840 0.097 0.000 0.790 726 L CB -1.835 40.356 42.059 0.219 0.000 0.919 726 L HN -0.071 nan 8.230 nan 0.000 0.443 727 A N -1.108 121.737 122.820 0.041 0.000 2.070 727 A HA -0.128 4.198 4.320 0.010 0.000 0.220 727 A C 2.363 179.922 177.584 -0.042 0.000 1.159 727 A CA 1.527 53.572 52.037 0.014 0.000 0.656 727 A CB -0.632 18.372 19.000 0.006 0.000 0.800 727 A HN 0.227 nan 8.150 nan 0.000 0.453 728 V N -0.112 119.759 119.914 -0.071 0.000 2.307 728 V HA -0.248 3.878 4.120 0.010 0.000 0.245 728 V C 2.384 178.379 176.094 -0.164 0.000 1.045 728 V CA 2.390 64.634 62.300 -0.093 0.000 1.024 728 V CB -0.545 31.231 31.823 -0.078 0.000 0.651 728 V HN 0.567 nan 8.190 nan 0.000 0.449 729 K N -1.186 119.017 120.400 -0.330 0.000 2.186 729 K HA 0.028 4.354 4.320 0.010 0.000 0.202 729 K C -0.113 176.114 176.600 -0.622 0.000 1.052 729 K CA 0.710 56.647 56.287 -0.582 0.000 0.965 729 K CB 0.158 32.026 32.500 -1.052 0.000 0.746 729 K HN 0.468 nan 8.250 nan 0.000 0.457 730 Y N 0.774 121.044 120.300 -0.048 0.000 2.787 730 Y HA 0.216 4.772 4.550 0.010 0.000 0.352 730 Y C -2.056 173.801 175.900 -0.072 0.000 1.027 730 Y CA -3.141 54.898 58.100 -0.102 0.000 1.219 730 Y CB 0.784 39.179 38.460 -0.108 0.000 1.110 730 Y HN -0.020 nan 8.280 nan 0.000 0.614 731 P HA -0.067 nan 4.420 nan 0.000 0.229 731 P C 0.068 177.369 177.300 0.002 0.000 1.160 731 P CA 0.856 63.959 63.100 0.004 0.000 0.777 731 P CB 0.946 32.638 31.700 -0.013 0.000 0.814 732 L N 0.349 121.573 121.223 0.002 0.000 2.305 732 L HA 0.439 4.785 4.340 0.010 0.000 0.281 732 L C 1.092 177.952 176.870 -0.016 0.000 1.085 732 L CA -0.712 54.121 54.840 -0.012 0.000 0.813 732 L CB 0.941 42.985 42.059 -0.024 0.000 1.157 732 L HN -0.101 nan 8.230 nan 0.000 0.436 733 G N 4.224 113.014 108.800 -0.018 0.000 2.320 733 G HA2 0.502 4.468 3.960 0.010 0.000 0.300 733 G HA3 0.502 4.468 3.960 0.010 0.000 0.300 733 G C -0.656 174.228 174.900 -0.027 0.000 1.126 733 G CA -0.463 44.622 45.100 -0.024 0.000 0.896 733 G HN 0.565 nan 8.290 nan 0.000 0.436 734 M N 3.847 123.422 119.600 -0.042 0.000 2.294 734 M HA 0.657 5.143 4.480 0.010 0.000 0.335 734 M C -0.877 175.387 176.300 -0.059 0.000 1.079 734 M CA -1.014 54.255 55.300 -0.052 0.000 0.982 734 M CB 1.673 34.231 32.600 -0.070 0.000 1.651 734 M HN 0.482 nan 8.290 nan 0.000 0.437 735 L N 2.882 124.065 121.223 -0.067 0.000 2.346 735 L HA 0.864 5.210 4.340 0.010 0.000 0.274 735 L C -0.785 175.974 176.870 -0.186 0.000 1.007 735 L CA -0.554 54.244 54.840 -0.071 0.000 0.818 735 L CB 2.091 44.152 42.059 0.003 0.000 1.284 735 L HN 0.772 nan 8.230 nan 0.000 0.424 736 S N 0.851 116.474 115.700 -0.129 0.000 2.216 736 S HA 0.555 5.031 4.470 0.010 0.000 0.156 736 S C -2.650 171.965 174.600 0.026 0.000 1.665 736 S CA -1.052 57.065 58.200 -0.139 0.000 1.262 736 S CB 0.354 63.517 63.200 -0.062 0.000 1.207 736 S HN 0.552 nan 8.310 nan 0.000 0.427 737 P HA 0.204 nan 4.420 nan 0.000 0.288 737 P C -0.175 177.429 177.300 0.508 0.000 1.291 737 P CA -0.428 62.858 63.100 0.311 0.000 0.766 737 P CB 0.249 32.152 31.700 0.338 0.000 1.242 738 H N 0.239 119.403 119.070 0.157 0.000 2.732 738 H HA 0.116 4.678 4.556 0.010 0.000 0.351 738 H C -1.659 173.492 175.328 -0.294 0.000 1.090 738 H CA -1.747 54.279 56.048 -0.036 0.000 1.431 738 H CB -0.200 29.440 29.762 -0.203 0.000 1.447 738 H HN 0.337 nan 8.280 nan 0.000 0.582 739 P HA -0.068 nan 4.420 nan 0.000 0.263 739 P C 0.580 177.501 177.300 -0.631 0.000 1.195 739 P CA -0.051 62.719 63.100 -0.549 0.000 0.762 739 P CB 1.091 32.792 31.700 0.002 0.000 0.799 740 R N 4.229 124.138 120.500 -0.984 0.000 2.073 740 R HA -0.083 4.263 4.340 0.010 0.000 0.234 740 R C 1.030 176.910 176.300 -0.700 0.000 1.134 740 R CA 1.880 57.489 56.100 -0.818 0.000 0.952 740 R CB -1.116 28.570 30.300 -1.023 0.000 0.850 740 R HN 0.436 nan 8.270 nan 0.000 0.433 741 F N -0.191 119.705 119.950 -0.089 0.000 2.730 741 F HA 0.446 4.979 4.527 0.010 0.000 0.295 741 F C 0.098 175.896 175.800 -0.003 0.000 1.143 741 F CA -0.222 57.751 58.000 -0.045 0.000 1.367 741 F CB 0.459 39.349 39.000 -0.183 0.000 0.970 741 F HN -0.059 nan 8.300 nan 0.000 0.514 742 S N 0.569 116.320 115.700 0.085 0.000 2.547 742 S HA 0.462 4.937 4.470 0.010 0.000 0.270 742 S C -1.061 173.179 174.600 -0.600 0.000 1.150 742 S CA -0.695 57.421 58.200 -0.140 0.000 0.850 742 S CB 1.247 64.439 63.200 -0.013 0.000 1.118 742 S HN 0.021 nan 8.310 nan 0.000 0.461 743 M N 5.393 124.410 119.600 -0.971 0.000 2.664 743 M HA 0.329 4.815 4.480 0.010 0.000 0.332 743 M C 0.344 176.414 176.300 -0.384 0.000 1.354 743 M CA 0.764 55.534 55.300 -0.885 0.000 1.399 743 M CB -1.856 30.246 32.600 -0.831 0.000 1.224 743 M HN 0.953 nan 8.290 nan 0.000 0.479 744 H N 0.245 119.145 119.070 -0.284 0.000 1.452 744 H HA -0.258 4.303 4.556 0.010 0.000 0.090 744 H C 1.192 176.439 175.328 -0.136 0.000 0.692 744 H CA 2.567 58.496 56.048 -0.198 0.000 1.901 744 H CB -1.434 28.223 29.762 -0.175 0.000 2.257 744 H HN 0.601 nan 8.280 nan 0.000 0.961 745 T N 0.265 114.842 114.554 0.038 0.000 3.085 745 T HA 0.152 4.508 4.350 0.010 0.000 0.263 745 T C 1.335 175.963 174.700 -0.120 0.000 1.127 745 T CA 1.025 63.094 62.100 -0.052 0.000 1.103 745 T CB -0.124 68.699 68.868 -0.076 0.000 0.921 745 T HN 0.265 nan 8.240 nan 0.000 0.510 746 M N 2.086 121.625 119.600 -0.102 0.000 3.011 746 M HA 0.482 4.967 4.480 0.010 0.000 0.292 746 M C 1.263 177.464 176.300 -0.165 0.000 1.440 746 M CA 0.123 55.330 55.300 -0.154 0.000 1.552 746 M CB 0.283 32.902 32.600 0.032 0.000 1.187 746 M HN 0.543 nan 8.290 nan 0.000 0.520 747 G N 0.831 109.495 108.800 -0.227 0.000 3.819 747 G HA2 -0.140 3.826 3.960 0.010 0.000 0.210 747 G HA3 -0.140 3.826 3.960 0.010 0.000 0.210 747 G C -0.309 174.499 174.900 -0.154 0.000 1.018 747 G CA -0.611 44.403 45.100 -0.144 0.000 0.882 747 G HN 0.529 nan 8.290 nan 0.000 0.377 748 D N 0.772 121.139 120.400 -0.054 0.000 2.358 748 D HA 0.501 5.147 4.640 0.010 0.000 0.244 748 D C 1.371 177.634 176.300 -0.061 0.000 1.163 748 D CA 1.891 55.961 54.000 0.117 0.000 0.945 748 D CB 0.670 41.670 40.800 0.334 0.000 1.152 748 D HN 1.310 nan 8.370 nan 0.000 0.451 749 G N 1.881 110.670 108.800 -0.018 0.000 2.574 749 G HA2 -0.372 3.594 3.960 0.010 0.000 0.282 749 G HA3 -0.372 3.594 3.960 0.010 0.000 0.282 749 G C 0.158 174.939 174.900 -0.198 0.000 1.257 749 G CA 0.523 45.555 45.100 -0.114 0.000 0.956 749 G HN 0.906 nan 8.290 nan 0.000 0.560 750 K N -1.091 119.192 120.400 -0.195 0.000 3.193 750 K HA -0.334 3.992 4.320 0.010 0.000 0.294 750 K C 0.764 177.277 176.600 -0.145 0.000 1.185 750 K CA 1.341 57.500 56.287 -0.214 0.000 0.866 750 K CB -1.460 30.715 32.500 -0.541 0.000 1.227 750 K HN 1.861 nan 8.250 nan 0.000 0.467 751 N N -0.153 118.473 118.700 -0.123 0.000 2.725 751 N HA -0.197 4.548 4.740 0.010 0.000 0.249 751 N C -0.243 175.199 175.510 -0.114 0.000 1.103 751 N CA 1.080 54.075 53.050 -0.091 0.000 0.707 751 N CB -0.712 37.764 38.487 -0.018 0.000 1.043 751 N HN 0.617 nan 8.380 nan 0.000 0.553 752 S N -1.384 114.200 115.700 -0.194 0.000 2.614 752 S HA 0.234 4.709 4.470 0.010 0.000 0.265 752 S C 1.285 175.842 174.600 -0.071 0.000 1.303 752 S CA -0.352 57.701 58.200 -0.245 0.000 1.000 752 S CB 0.490 63.521 63.200 -0.282 0.000 0.935 752 S HN 0.185 nan 8.310 nan 0.000 0.551 753 Y N 0.471 120.789 120.300 0.031 0.000 2.293 753 Y HA -0.012 4.544 4.550 0.010 0.000 0.291 753 Y C 2.310 178.240 175.900 0.051 0.000 1.137 753 Y CA 0.590 58.792 58.100 0.169 0.000 1.202 753 Y CB -1.203 37.317 38.460 0.101 0.000 0.990 753 Y HN 0.501 nan 8.280 nan 0.000 0.537 754 M N 0.099 119.727 119.600 0.047 0.000 2.346 754 M HA -0.195 4.291 4.480 0.010 0.000 0.263 754 M C 1.482 177.647 176.300 -0.226 0.000 1.064 754 M CA 1.132 56.349 55.300 -0.138 0.000 1.083 754 M CB -0.673 31.789 32.600 -0.231 0.000 1.399 754 M HN 0.175 nan 8.290 nan 0.000 0.435 755 N N -0.972 117.595 118.700 -0.221 0.000 2.520 755 N HA -0.109 4.637 4.740 0.010 0.000 0.185 755 N C 0.911 176.189 175.510 -0.387 0.000 1.068 755 N CA 1.091 53.994 53.050 -0.246 0.000 0.911 755 N CB -0.121 38.114 38.487 -0.421 0.000 0.961 755 N HN 0.522 nan 8.380 nan 0.000 0.446 756 Y N 0.609 120.899 120.300 -0.017 0.000 2.466 756 Y HA 0.289 4.845 4.550 0.010 0.000 0.272 756 Y C 0.957 176.796 175.900 -0.102 0.000 1.169 756 Y CA -0.400 57.674 58.100 -0.043 0.000 1.285 756 Y CB 0.230 38.668 38.460 -0.036 0.000 1.078 756 Y HN -0.115 nan 8.280 nan 0.000 0.523 757 I N 1.423 121.935 120.570 -0.097 0.000 2.618 757 I HA -0.087 4.089 4.170 0.010 0.000 0.284 757 I C 1.184 177.175 176.117 -0.210 0.000 1.146 757 I CA 0.258 61.394 61.300 -0.274 0.000 1.425 757 I CB 1.156 38.744 38.000 -0.687 0.000 1.383 757 I HN 0.230 nan 8.210 nan 0.000 0.562 758 K N 3.145 123.446 120.400 -0.165 0.000 2.074 758 K HA -0.214 4.112 4.320 0.010 0.000 0.209 758 K C 0.910 177.469 176.600 -0.070 0.000 1.048 758 K CA 1.559 57.794 56.287 -0.085 0.000 0.926 758 K CB -0.080 32.388 32.500 -0.054 0.000 0.713 758 K HN 0.561 nan 8.250 nan 0.000 0.444 759 D N -0.688 119.660 120.400 -0.087 0.000 2.370 759 D HA -0.019 4.627 4.640 0.010 0.000 0.230 759 D C 0.868 177.253 176.300 0.142 0.000 1.143 759 D CA 0.231 54.276 54.000 0.076 0.000 0.834 759 D CB 0.221 41.185 40.800 0.273 0.000 0.944 759 D HN 0.225 nan 8.370 nan 0.000 0.504 760 H N -0.635 118.339 119.070 -0.161 0.000 2.317 760 H HA 0.440 5.002 4.556 0.010 0.000 0.291 760 H C 0.014 175.197 175.328 -0.241 0.000 0.999 760 H CA 0.628 56.581 56.048 -0.159 0.000 1.336 760 H CB 0.620 30.250 29.762 -0.220 0.000 1.485 760 H HN -0.181 nan 8.280 nan 0.000 0.597 761 R N -0.009 120.373 120.500 -0.196 0.000 2.771 761 R HA 0.549 4.895 4.340 0.010 0.000 0.274 761 R C -1.622 174.650 176.300 -0.046 0.000 0.987 761 R CA -1.044 54.958 56.100 -0.163 0.000 0.908 761 R CB 3.178 33.408 30.300 -0.116 0.000 1.213 761 R HN -0.006 nan 8.270 nan 0.000 0.468 762 V N 1.523 121.455 119.914 0.030 0.000 2.448 762 V HA 0.232 4.358 4.120 0.010 0.000 0.295 762 V C -0.163 176.025 176.094 0.157 0.000 1.025 762 V CA -0.728 61.617 62.300 0.075 0.000 0.859 762 V CB 1.549 33.417 31.823 0.075 0.000 0.988 762 V HN 0.709 nan 8.190 nan 0.000 0.431 763 E N 3.651 123.925 120.200 0.123 0.000 2.259 763 E HA 0.487 4.843 4.350 0.010 0.000 0.281 763 E C -1.390 175.339 176.600 0.215 0.000 1.037 763 E CA -0.240 56.258 56.400 0.163 0.000 0.854 763 E CB 1.331 31.096 29.700 0.108 0.000 1.051 763 E HN 0.500 nan 8.360 nan 0.000 0.409 764 V N 5.556 125.676 119.914 0.343 0.000 2.488 764 V HA 0.119 4.245 4.120 0.010 0.000 0.293 764 V C -0.801 175.492 176.094 0.331 0.000 1.027 764 V CA -0.778 61.695 62.300 0.287 0.000 0.862 764 V CB 1.620 33.566 31.823 0.205 0.000 1.008 764 V HN 0.921 nan 8.190 nan 0.000 0.428 765 D N 4.342 124.868 120.400 0.210 0.000 2.699 765 D HA -0.191 4.455 4.640 0.010 0.000 0.239 765 D C 1.298 177.722 176.300 0.207 0.000 1.136 765 D CA 1.631 55.742 54.000 0.184 0.000 0.668 765 D CB -1.009 39.898 40.800 0.178 0.000 1.060 765 D HN 1.429 nan 8.370 nan 0.000 0.429 766 G N -0.681 108.229 108.800 0.184 0.000 2.225 766 G HA2 -0.377 3.589 3.960 0.010 0.000 0.254 766 G HA3 -0.377 3.589 3.960 0.010 0.000 0.254 766 G C 0.007 175.012 174.900 0.175 0.000 0.988 766 G CA 0.505 45.700 45.100 0.159 0.000 0.625 766 G HN 0.541 nan 8.290 nan 0.000 0.527 767 Y N 1.656 122.009 120.300 0.088 0.000 2.377 767 Y HA 0.615 5.171 4.550 0.010 0.000 0.339 767 Y C 0.280 176.130 175.900 -0.083 0.000 1.011 767 Y CA -0.990 57.066 58.100 -0.074 0.000 1.093 767 Y CB 1.155 39.466 38.460 -0.247 0.000 1.201 767 Y HN 0.031 nan 8.280 nan 0.000 0.455 768 K N 6.546 126.611 120.400 -0.559 0.000 2.250 768 K HA 0.197 4.523 4.320 0.010 0.000 0.280 768 K C -1.540 174.894 176.600 -0.276 0.000 1.098 768 K CA -0.296 55.824 56.287 -0.279 0.000 0.916 768 K CB 0.462 32.786 32.500 -0.294 0.000 1.209 768 K HN 0.519 nan 8.250 nan 0.000 0.461 769 Y N 1.275 121.635 120.300 0.100 0.000 2.301 769 Y HA 0.107 4.663 4.550 0.010 0.000 0.325 769 Y C 0.640 176.628 175.900 0.148 0.000 1.203 769 Y CA -0.719 57.501 58.100 0.199 0.000 1.255 769 Y CB 0.644 39.227 38.460 0.206 0.000 1.232 769 Y HN 0.537 nan 8.280 nan 0.000 0.501 770 W N 4.257 125.627 121.300 0.116 0.000 2.150 770 W HA 0.330 4.996 4.660 0.010 0.000 0.341 770 W C -0.989 175.553 176.519 0.039 0.000 1.276 770 W CA -0.497 56.850 57.345 0.004 0.000 1.238 770 W CB 0.524 29.977 29.460 -0.011 0.000 1.128 770 W HN 0.408 nan 8.180 nan 0.000 0.581 771 I N 6.007 126.377 120.570 -0.333 0.000 2.392 771 I HA 0.265 4.441 4.170 0.010 0.000 0.295 771 I C 0.228 176.275 176.117 -0.118 0.000 0.985 771 I CA -0.648 60.537 61.300 -0.192 0.000 1.221 771 I CB 1.636 39.494 38.000 -0.237 0.000 1.366 771 I HN 0.247 nan 8.210 nan 0.000 0.467 772 M N 6.361 125.945 119.600 -0.026 0.000 2.253 772 M HA 0.479 4.965 4.480 0.010 0.000 0.314 772 M C -1.178 175.104 176.300 -0.031 0.000 1.019 772 M CA -0.507 54.786 55.300 -0.013 0.000 0.932 772 M CB 1.439 34.051 32.600 0.020 0.000 1.606 772 M HN 0.490 nan 8.290 nan 0.000 0.430 773 R N 3.279 123.750 120.500 -0.048 0.000 2.254 773 R HA 0.665 5.011 4.340 0.010 0.000 0.318 773 R C -1.253 175.031 176.300 -0.027 0.000 1.031 773 R CA -0.618 55.446 56.100 -0.060 0.000 0.905 773 R CB 1.400 31.608 30.300 -0.154 0.000 1.050 773 R HN 0.499 nan 8.270 nan 0.000 0.456 774 V N 2.760 122.668 119.914 -0.010 0.000 2.656 774 V HA 0.202 4.328 4.120 0.010 0.000 0.307 774 V C -0.048 176.056 176.094 0.016 0.000 1.051 774 V CA -1.174 61.129 62.300 0.006 0.000 0.893 774 V CB 1.913 33.741 31.823 0.008 0.000 0.999 774 V HN 0.747 nan 8.190 nan 0.000 0.426 775 N N 2.112 120.829 118.700 0.027 0.000 2.492 775 N HA -0.013 4.733 4.740 0.010 0.000 0.260 775 N C 1.540 177.065 175.510 0.026 0.000 1.215 775 N CA 0.735 53.807 53.050 0.036 0.000 0.923 775 N CB 1.674 40.187 38.487 0.044 0.000 1.092 775 N HN 0.875 nan 8.380 nan 0.000 0.448 776 S N 4.218 119.934 115.700 0.026 0.000 2.392 776 S HA -0.198 4.278 4.470 0.010 0.000 0.232 776 S C 2.025 176.636 174.600 0.018 0.000 1.041 776 S CA 0.987 59.199 58.200 0.020 0.000 1.026 776 S CB -0.434 62.779 63.200 0.020 0.000 0.845 776 S HN 0.674 nan 8.310 nan 0.000 0.465 777 I N 2.347 122.927 120.570 0.018 0.000 2.226 777 I HA -0.162 4.014 4.170 0.010 0.000 0.245 777 I C 2.212 178.337 176.117 0.012 0.000 1.100 777 I CA 1.665 62.972 61.300 0.013 0.000 1.374 777 I CB -0.462 37.544 38.000 0.010 0.000 1.057 777 I HN 0.296 nan 8.210 nan 0.000 0.413 778 D N 1.076 121.485 120.400 0.014 0.000 2.149 778 D HA -0.095 4.551 4.640 0.010 0.000 0.201 778 D C 2.254 178.565 176.300 0.017 0.000 0.972 778 D CA 1.394 55.402 54.000 0.013 0.000 0.835 778 D CB -0.054 40.753 40.800 0.012 0.000 0.966 778 D HN 0.335 nan 8.370 nan 0.000 0.476 779 A N 1.552 124.383 122.820 0.018 0.000 1.877 779 A HA -0.204 4.122 4.320 0.010 0.000 0.216 779 A C 2.156 179.753 177.584 0.021 0.000 1.186 779 A CA 1.432 53.481 52.037 0.021 0.000 0.620 779 A CB -0.455 18.556 19.000 0.019 0.000 0.822 779 A HN 0.048 nan 8.150 nan 0.000 0.443 780 E N 0.550 120.760 120.200 0.018 0.000 2.058 780 E HA -0.193 4.163 4.350 0.010 0.000 0.194 780 E C 2.091 178.702 176.600 0.018 0.000 0.997 780 E CA 1.510 57.920 56.400 0.017 0.000 0.801 780 E CB -0.434 29.274 29.700 0.014 0.000 0.746 780 E HN 0.461 nan 8.360 nan 0.000 0.450 781 A N 0.628 123.458 122.820 0.017 0.000 2.178 781 A HA -0.095 4.231 4.320 0.010 0.000 0.218 781 A C 1.954 179.553 177.584 0.025 0.000 1.157 781 A CA 1.005 53.053 52.037 0.018 0.000 0.689 781 A CB -0.255 18.753 19.000 0.015 0.000 0.787 781 A HN 0.163 nan 8.150 nan 0.000 0.465 782 R N -1.836 118.681 120.500 0.029 0.000 2.472 782 R HA 0.268 4.613 4.340 0.010 0.000 0.279 782 R C 0.988 177.312 176.300 0.040 0.000 0.953 782 R CA 0.411 56.535 56.100 0.040 0.000 1.088 782 R CB 0.308 30.636 30.300 0.046 0.000 1.197 782 R HN 0.548 nan 8.270 nan 0.000 0.536 783 G N 2.043 110.862 108.800 0.031 0.000 2.221 783 G HA2 -0.278 3.688 3.960 0.010 0.000 0.265 783 G HA3 -0.278 3.688 3.960 0.010 0.000 0.265 783 G C 0.053 174.971 174.900 0.031 0.000 1.041 783 G CA 0.113 45.231 45.100 0.029 0.000 0.807 783 G HN 0.258 nan 8.290 nan 0.000 0.502 784 I N -0.021 120.568 120.570 0.031 0.000 2.359 784 I HA 0.410 4.586 4.170 0.010 0.000 0.294 784 I C 0.578 176.709 176.117 0.024 0.000 0.987 784 I CA -0.496 60.823 61.300 0.032 0.000 1.225 784 I CB 1.396 39.417 38.000 0.035 0.000 1.366 784 I HN -0.014 nan 8.210 nan 0.000 0.466 785 K N 4.222 124.635 120.400 0.022 0.000 2.238 785 K HA 0.326 4.652 4.320 0.010 0.000 0.239 785 K C -0.303 176.306 176.600 0.015 0.000 0.987 785 K CA -0.966 55.331 56.287 0.017 0.000 0.857 785 K CB 1.482 33.991 32.500 0.015 0.000 1.154 785 K HN 0.510 nan 8.250 nan 0.000 0.439 786 N N 0.354 119.062 118.700 0.013 0.000 2.411 786 N HA -0.087 4.659 4.740 0.010 0.000 0.261 786 N C 0.605 176.123 175.510 0.012 0.000 1.248 786 N CA 1.190 54.246 53.050 0.011 0.000 0.885 786 N CB 0.230 38.722 38.487 0.009 0.000 1.062 786 N HN 0.819 nan 8.380 nan 0.000 0.471 787 G N 2.487 111.294 108.800 0.012 0.000 2.217 787 G HA2 -0.230 3.736 3.960 0.010 0.000 0.246 787 G HA3 -0.230 3.736 3.960 0.010 0.000 0.246 787 G C -0.177 174.727 174.900 0.007 0.000 0.990 787 G CA -0.151 44.958 45.100 0.014 0.000 0.627 787 G HN 0.622 nan 8.290 nan 0.000 0.522 788 D N 0.623 121.029 120.400 0.010 0.000 2.399 788 D HA 0.404 5.050 4.640 0.010 0.000 0.241 788 D C 1.086 177.385 176.300 -0.001 0.000 1.133 788 D CA 0.037 54.044 54.000 0.012 0.000 0.890 788 D CB 0.685 41.501 40.800 0.026 0.000 1.201 788 D HN 0.295 nan 8.370 nan 0.000 0.432 789 L N 2.879 124.103 121.223 0.001 0.000 2.319 789 L HA 0.352 4.698 4.340 0.010 0.000 0.280 789 L C 0.497 177.423 176.870 0.095 0.000 1.099 789 L CA -0.424 54.407 54.840 -0.016 0.000 0.828 789 L CB 0.191 42.262 42.059 0.020 0.000 1.150 789 L HN 0.263 nan 8.230 nan 0.000 0.442 790 I N 0.991 121.588 120.570 0.046 0.000 2.957 790 I HA 0.627 4.803 4.170 0.010 0.000 0.310 790 I C -0.579 175.550 176.117 0.020 0.000 1.063 790 I CA -1.038 60.311 61.300 0.082 0.000 1.033 790 I CB 2.177 40.212 38.000 0.058 0.000 1.230 790 I HN 0.570 nan 8.210 nan 0.000 0.447 791 R N 3.254 123.790 120.500 0.059 0.000 2.393 791 R HA 0.765 5.111 4.340 0.010 0.000 0.315 791 R C -1.303 175.050 176.300 0.089 0.000 0.952 791 R CA -0.510 55.579 56.100 -0.019 0.000 0.842 791 R CB 1.672 31.949 30.300 -0.039 0.000 1.163 791 R HN 0.960 nan 8.270 nan 0.000 0.450 792 A N 4.848 127.683 122.820 0.026 0.000 2.276 792 A HA 0.554 4.880 4.320 0.010 0.000 0.316 792 A C -1.382 176.217 177.584 0.026 0.000 1.229 792 A CA -0.548 51.490 52.037 0.001 0.000 0.851 792 A CB 0.410 19.383 19.000 -0.046 0.000 1.165 792 A HN 0.810 nan 8.150 nan 0.000 0.513 793 Y N 0.898 121.108 120.300 -0.150 0.000 2.670 793 Y HA 0.780 5.336 4.550 0.010 0.000 0.334 793 Y C -0.637 175.039 175.900 -0.374 0.000 1.185 793 Y CA -0.994 56.981 58.100 -0.208 0.000 1.053 793 Y CB 1.180 39.557 38.460 -0.139 0.000 1.298 793 Y HN 0.811 nan 8.280 nan 0.000 0.459 794 N N -1.781 116.698 118.700 -0.369 0.000 3.496 794 N HA 0.185 4.931 4.740 0.010 0.000 0.331 794 N C -0.765 174.602 175.510 -0.239 0.000 1.532 794 N CA -0.337 52.079 53.050 -1.057 0.000 0.863 794 N CB 0.044 37.861 38.487 -1.117 0.000 1.927 794 N HN 0.555 nan 8.380 nan 0.000 0.529 795 D N -0.469 119.867 120.400 -0.108 0.000 2.310 795 D HA -0.012 4.634 4.640 0.010 0.000 0.212 795 D C 1.051 177.431 176.300 0.134 0.000 0.965 795 D CA 0.824 54.932 54.000 0.179 0.000 0.879 795 D CB 0.036 40.960 40.800 0.207 0.000 0.921 795 D HN 0.424 nan 8.370 nan 0.000 0.510 796 R N -0.089 120.388 120.500 -0.039 0.000 2.200 796 R HA 0.295 4.641 4.340 0.010 0.000 0.208 796 R C 1.269 177.352 176.300 -0.360 0.000 1.033 796 R CA 0.576 56.611 56.100 -0.109 0.000 1.000 796 R CB 0.580 30.807 30.300 -0.122 0.000 0.906 796 R HN 0.099 nan 8.270 nan 0.000 0.462 797 G N -1.230 107.195 108.800 -0.625 0.000 2.345 797 G HA2 0.165 4.131 3.960 0.010 0.000 0.285 797 G HA3 0.165 4.131 3.960 0.010 0.000 0.285 797 G C -1.414 173.070 174.900 -0.694 0.000 1.297 797 G CA -0.805 43.464 45.100 -1.385 0.000 0.875 797 G HN -0.013 nan 8.290 nan 0.000 0.506 798 S N -1.500 113.905 115.700 -0.491 0.000 2.548 798 S HA 0.802 5.278 4.470 0.010 0.000 0.286 798 S C -0.818 173.694 174.600 -0.147 0.000 1.098 798 S CA -0.565 57.538 58.200 -0.162 0.000 0.930 798 S CB 2.033 65.184 63.200 -0.081 0.000 1.070 798 S HN 1.147 nan 8.310 nan 0.000 0.480 799 V N 3.063 122.898 119.914 -0.132 0.000 2.623 799 V HA 0.491 4.617 4.120 0.010 0.000 0.304 799 V C -1.166 174.831 176.094 -0.162 0.000 1.054 799 V CA -0.680 61.544 62.300 -0.126 0.000 0.882 799 V CB 1.637 33.405 31.823 -0.092 0.000 1.002 799 V HN 0.753 nan 8.190 nan 0.000 0.424 800 I N 5.935 126.370 120.570 -0.226 0.000 2.342 800 I HA 0.570 4.746 4.170 0.010 0.000 0.291 800 I C -0.125 175.966 176.117 -0.043 0.000 1.010 800 I CA 0.365 61.473 61.300 -0.321 0.000 1.308 800 I CB 0.933 38.513 38.000 -0.700 0.000 1.400 800 I HN 0.409 nan 8.210 nan 0.000 0.488 801 L N 4.737 125.945 121.223 -0.025 0.000 2.403 801 L HA 0.872 5.218 4.340 0.010 0.000 0.253 801 L C -0.373 176.512 176.870 0.024 0.000 1.045 801 L CA -1.063 53.837 54.840 0.102 0.000 0.845 801 L CB 1.784 43.911 42.059 0.114 0.000 1.447 801 L HN 0.583 nan 8.230 nan 0.000 0.411 802 A N 0.815 123.681 122.820 0.076 0.000 2.274 802 A HA 0.818 5.143 4.320 0.010 0.000 0.309 802 A C -0.117 177.477 177.584 0.017 0.000 1.226 802 A CA -0.345 51.703 52.037 0.020 0.000 0.853 802 A CB 0.893 19.936 19.000 0.071 0.000 1.146 802 A HN 0.720 nan 8.150 nan 0.000 0.518 803 A N 2.206 125.031 122.820 0.007 0.000 2.363 803 A HA 0.549 4.875 4.320 0.010 0.000 0.270 803 A C 0.127 177.712 177.584 0.002 0.000 1.121 803 A CA -0.247 51.794 52.037 0.007 0.000 0.800 803 A CB 0.271 19.279 19.000 0.013 0.000 1.052 803 A HN 0.857 nan 8.150 nan 0.000 0.493 804 Q N 2.820 122.616 119.800 -0.007 0.000 2.401 804 Q HA 0.478 4.824 4.340 0.010 0.000 0.260 804 Q C -1.531 174.465 176.000 -0.008 0.000 1.034 804 Q CA -0.480 55.317 55.803 -0.010 0.000 0.737 804 Q CB 1.255 29.979 28.738 -0.022 0.000 1.227 804 Q HN 0.558 nan 8.270 nan 0.000 0.488 805 V N 3.514 123.428 119.914 0.000 0.000 2.508 805 V HA 0.320 4.446 4.120 0.010 0.000 0.281 805 V C 0.403 176.499 176.094 0.003 0.000 1.041 805 V CA 0.259 62.561 62.300 0.005 0.000 1.016 805 V CB 1.061 32.890 31.823 0.009 0.000 0.984 805 V HN 0.808 nan 8.190 nan 0.000 0.478 806 T N 2.734 117.292 114.554 0.007 0.000 2.812 806 T HA 0.415 4.771 4.350 0.010 0.000 0.294 806 T C 0.095 174.813 174.700 0.029 0.000 1.159 806 T CA -0.502 61.603 62.100 0.008 0.000 1.008 806 T CB 2.136 71.002 68.868 -0.003 0.000 1.289 806 T HN 0.636 nan 8.240 nan 0.000 0.514 807 E N 0.511 120.731 120.200 0.032 0.000 2.526 807 E HA 0.197 4.553 4.350 0.010 0.000 0.208 807 E C 0.948 177.628 176.600 0.133 0.000 0.997 807 E CA 0.113 56.559 56.400 0.076 0.000 0.961 807 E CB 0.022 29.760 29.700 0.063 0.000 1.030 807 E HN 0.572 nan 8.360 nan 0.000 0.483 808 C N 1.451 120.780 119.300 0.049 0.000 2.399 808 C HA 0.287 4.753 4.460 0.010 0.000 0.348 808 C C 0.677 175.822 174.990 0.258 0.000 1.318 808 C CA 0.048 59.038 59.018 -0.048 0.000 1.621 808 C CB -1.797 25.804 27.740 -0.231 0.000 1.683 808 C HN 0.141 nan 8.230 nan 0.000 0.595 809 L N -0.094 121.354 121.223 0.375 0.000 2.505 809 L HA 0.315 4.661 4.340 0.010 0.000 0.259 809 L C -0.309 176.689 176.870 0.214 0.000 0.952 809 L CA -0.375 54.667 54.840 0.337 0.000 0.840 809 L CB 1.449 43.616 42.059 0.180 0.000 1.358 809 L HN 0.084 nan 8.230 nan 0.000 0.409 810 Q N 3.115 122.987 119.800 0.119 0.000 2.364 810 Q HA 0.252 4.598 4.340 0.010 0.000 0.267 810 Q C -2.300 173.714 176.000 0.023 0.000 0.999 810 Q CA -1.329 54.481 55.803 0.013 0.000 0.886 810 Q CB 1.118 29.820 28.738 -0.060 0.000 1.243 810 Q HN 0.224 nan 8.270 nan 0.000 0.415 811 P HA -0.024 nan 4.420 nan 0.000 0.264 811 P C 0.039 177.337 177.300 -0.004 0.000 1.183 811 P CA 1.474 64.578 63.100 0.006 0.000 0.763 811 P CB 0.491 32.189 31.700 -0.003 0.000 0.807 812 G N 1.395 110.196 108.800 0.001 0.000 2.195 812 G HA2 -0.168 3.798 3.960 0.010 0.000 0.224 812 G HA3 -0.168 3.798 3.960 0.010 0.000 0.224 812 G C 0.114 175.012 174.900 -0.002 0.000 0.990 812 G CA -0.077 45.019 45.100 -0.007 0.000 0.639 812 G HN 0.602 nan 8.290 nan 0.000 0.514 813 T N 0.962 115.523 114.554 0.012 0.000 2.829 813 T HA 0.682 5.038 4.350 0.010 0.000 0.280 813 T C 0.107 174.824 174.700 0.029 0.000 0.999 813 T CA 0.113 62.227 62.100 0.022 0.000 0.983 813 T CB 2.479 71.374 68.868 0.046 0.000 0.968 813 T HN 1.377 nan 8.240 nan 0.000 0.446 814 V N 0.413 120.336 119.914 0.016 0.000 2.960 814 V HA 0.745 4.870 4.120 0.010 0.000 0.315 814 V C -0.900 175.206 176.094 0.020 0.000 1.087 814 V CA -0.864 61.443 62.300 0.011 0.000 0.982 814 V CB 2.138 33.954 31.823 -0.012 0.000 1.039 814 V HN 0.972 nan 8.190 nan 0.000 0.437 815 H N 1.730 120.711 119.070 -0.148 0.000 2.771 815 H HA 0.742 5.304 4.556 0.010 0.000 0.361 815 H C -1.615 173.556 175.328 -0.263 0.000 1.108 815 H CA 0.025 55.927 56.048 -0.243 0.000 1.201 815 H CB 2.181 31.681 29.762 -0.436 0.000 1.681 815 H HN 0.976 nan 8.280 nan 0.000 0.534 816 S N 5.020 120.405 115.700 -0.525 0.000 2.626 816 S HA 0.298 4.774 4.470 0.010 0.000 0.275 816 S C -1.351 173.121 174.600 -0.213 0.000 1.175 816 S CA -0.529 57.525 58.200 -0.244 0.000 0.982 816 S CB 0.310 63.530 63.200 0.033 0.000 1.093 816 S HN 0.523 nan 8.310 nan 0.000 0.472 817 Y N 2.746 123.075 120.300 0.048 0.000 2.550 817 Y HA 0.153 4.708 4.550 0.010 0.000 0.343 817 Y C 1.354 177.484 175.900 0.384 0.000 1.245 817 Y CA 0.220 58.436 58.100 0.193 0.000 1.462 817 Y CB 0.554 39.173 38.460 0.266 0.000 1.340 817 Y HN 0.780 nan 8.280 nan 0.000 0.604 818 E N -1.094 119.337 120.200 0.386 0.000 2.961 818 E HA 0.476 4.832 4.350 0.010 0.000 0.254 818 E C -0.118 176.552 176.600 0.117 0.000 1.192 818 E CA -0.291 56.196 56.400 0.145 0.000 1.069 818 E CB 0.665 30.396 29.700 0.051 0.000 1.338 818 E HN 0.491 nan 8.360 nan 0.000 0.596 819 S N -2.313 113.356 115.700 -0.052 0.000 3.482 819 S HA -0.235 4.241 4.470 0.010 0.000 0.294 819 S C 0.208 174.695 174.600 -0.188 0.000 1.244 819 S CA 0.494 58.657 58.200 -0.062 0.000 0.911 819 S CB -2.642 60.617 63.200 0.099 0.000 1.070 819 S HN 0.789 nan 8.310 nan 0.000 0.614 820 C N 2.131 121.131 119.300 -0.501 0.000 2.596 820 C HA 0.478 4.944 4.460 0.010 0.000 0.414 820 C C 1.880 176.656 174.990 -0.356 0.000 1.396 820 C CA 0.405 58.959 59.018 -0.774 0.000 1.698 820 C CB -0.357 26.723 27.740 -1.100 0.000 2.572 820 C HN 0.796 nan 8.230 nan 0.000 0.604 821 A N 4.867 127.547 122.820 -0.233 0.000 2.178 821 A HA 0.292 4.618 4.320 0.010 0.000 0.211 821 A C 0.656 178.160 177.584 -0.133 0.000 1.157 821 A CA 0.494 52.435 52.037 -0.159 0.000 0.780 821 A CB -0.075 18.839 19.000 -0.144 0.000 0.828 821 A HN 0.816 nan 8.150 nan 0.000 0.476 822 V N 0.349 120.181 119.914 -0.136 0.000 2.370 822 V HA 0.282 4.408 4.120 0.010 0.000 0.279 822 V C -0.786 175.304 176.094 -0.008 0.000 1.029 822 V CA -0.545 61.710 62.300 -0.074 0.000 0.870 822 V CB 0.816 32.599 31.823 -0.067 0.000 0.984 822 V HN 0.373 nan 8.190 nan 0.000 0.451 823 Y N 4.209 124.440 120.300 -0.115 0.000 2.356 823 Y HA 0.615 5.171 4.550 0.010 0.000 0.334 823 Y C -0.456 175.411 175.900 -0.056 0.000 0.958 823 Y CA -1.481 56.569 58.100 -0.083 0.000 1.196 823 Y CB 1.368 39.799 38.460 -0.048 0.000 1.137 823 Y HN 0.703 nan 8.280 nan 0.000 0.485 824 D N 8.937 129.073 120.400 -0.441 0.000 2.400 824 D HA 0.355 5.000 4.640 0.010 0.000 0.272 824 D C -3.095 172.941 176.300 -0.440 0.000 1.220 824 D CA -2.282 51.490 54.000 -0.379 0.000 0.897 824 D CB 1.293 42.022 40.800 -0.120 0.000 1.134 824 D HN 0.222 nan 8.370 nan 0.000 0.507 825 P HA 0.122 nan 4.420 nan 0.000 0.268 825 P C 0.935 178.139 177.300 -0.160 0.000 1.204 825 P CA -0.185 62.701 63.100 -0.357 0.000 0.768 825 P CB 1.005 32.517 31.700 -0.313 0.000 0.842 826 L N 1.008 122.195 121.223 -0.060 0.000 2.446 826 L HA 0.198 4.544 4.340 0.010 0.000 0.219 826 L C 1.450 178.342 176.870 0.036 0.000 1.116 826 L CA 0.748 55.593 54.840 0.008 0.000 0.844 826 L CB -0.368 41.745 42.059 0.090 0.000 0.970 826 L HN 0.542 nan 8.230 nan 0.000 0.457 827 G N -1.181 107.643 108.800 0.041 0.000 3.195 827 G HA2 0.262 4.228 3.960 0.010 0.000 0.217 827 G HA3 0.262 4.228 3.960 0.010 0.000 0.217 827 G C -0.734 174.198 174.900 0.054 0.000 1.166 827 G CA -0.234 44.899 45.100 0.054 0.000 0.812 827 G HN -0.153 nan 8.290 nan 0.000 0.617 828 T N 1.561 116.163 114.554 0.079 0.000 2.928 828 T HA 0.450 4.806 4.350 0.010 0.000 0.305 828 T C 0.797 175.587 174.700 0.150 0.000 1.035 828 T CA 0.487 62.646 62.100 0.099 0.000 1.145 828 T CB 0.856 69.786 68.868 0.103 0.000 0.963 828 T HN 0.886 nan 8.240 nan 0.000 0.545 829 A N 2.478 125.408 122.820 0.184 0.000 2.540 829 A HA 0.479 4.805 4.320 0.010 0.000 0.239 829 A C 1.712 179.507 177.584 0.353 0.000 1.061 829 A CA 0.174 52.416 52.037 0.340 0.000 0.758 829 A CB -0.861 18.414 19.000 0.459 0.000 0.991 829 A HN 1.657 nan 8.150 nan 0.000 0.502 830 G N 1.655 110.699 108.800 0.407 0.000 2.189 830 G HA2 -0.308 3.658 3.960 0.010 0.000 0.267 830 G HA3 -0.308 3.658 3.960 0.010 0.000 0.267 830 G C 0.683 175.718 174.900 0.225 0.000 0.975 830 G CA 1.123 46.376 45.100 0.254 0.000 0.644 830 G HN 0.844 nan 8.290 nan 0.000 0.537 831 K N -0.203 120.347 120.400 0.249 0.000 2.477 831 K HA 0.340 4.666 4.320 0.010 0.000 0.208 831 K C 0.624 177.422 176.600 0.330 0.000 1.117 831 K CA 0.658 57.104 56.287 0.265 0.000 1.039 831 K CB 0.979 33.586 32.500 0.178 0.000 0.937 831 K HN 0.546 nan 8.250 nan 0.000 0.570 832 S N -0.577 115.313 115.700 0.317 0.000 2.697 832 S HA 0.712 5.188 4.470 0.010 0.000 0.289 832 S C -0.449 174.315 174.600 0.273 0.000 1.149 832 S CA -1.117 57.276 58.200 0.322 0.000 0.850 832 S CB 1.577 64.893 63.200 0.193 0.000 1.151 832 S HN 0.073 nan 8.310 nan 0.000 0.491 833 A N 0.473 123.455 122.820 0.270 0.000 2.498 833 A HA 0.477 4.803 4.320 0.010 0.000 0.239 833 A C -0.099 177.495 177.584 0.016 0.000 1.068 833 A CA 0.141 52.251 52.037 0.123 0.000 0.766 833 A CB -0.558 18.522 19.000 0.133 0.000 1.003 833 A HN 0.873 nan 8.150 nan 0.000 0.497 834 D N -0.291 120.084 120.400 -0.041 0.000 2.192 834 D HA 0.460 5.105 4.640 0.010 0.000 0.246 834 D C 0.848 177.072 176.300 -0.126 0.000 1.042 834 D CA -0.640 53.311 54.000 -0.082 0.000 0.847 834 D CB 0.977 41.794 40.800 0.028 0.000 1.186 834 D HN 0.508 nan 8.370 nan 0.000 0.461 835 R N 2.068 122.478 120.500 -0.151 0.000 2.437 835 R HA 0.314 4.660 4.340 0.010 0.000 0.257 835 R C 1.383 177.684 176.300 0.001 0.000 0.927 835 R CA -0.154 55.874 56.100 -0.120 0.000 1.078 835 R CB 0.289 30.442 30.300 -0.245 0.000 1.161 835 R HN 0.397 nan 8.270 nan 0.000 0.529 836 G N 1.081 109.867 108.800 -0.024 0.000 2.402 836 G HA2 0.080 4.046 3.960 0.010 0.000 0.216 836 G HA3 0.080 4.046 3.960 0.010 0.000 0.216 836 G C 1.070 175.945 174.900 -0.042 0.000 1.162 836 G CA 0.836 45.944 45.100 0.014 0.000 0.777 836 G HN 0.608 nan 8.290 nan 0.000 0.539 837 G N -2.284 106.448 108.800 -0.114 0.000 2.148 837 G HA2 -0.172 3.794 3.960 0.010 0.000 0.120 837 G HA3 -0.172 3.794 3.960 0.010 0.000 0.120 837 G C 0.122 174.691 174.900 -0.553 0.000 1.034 837 G CA -0.167 44.763 45.100 -0.284 0.000 0.710 837 G HN 0.527 nan 8.290 nan 0.000 0.495 838 C N 2.426 121.545 119.300 -0.301 0.000 2.485 838 C HA 0.270 4.736 4.460 0.010 0.000 0.408 838 C C 2.262 177.122 174.990 -0.217 0.000 1.034 838 C CA -0.568 58.283 59.018 -0.279 0.000 1.267 838 C CB -1.763 25.895 27.740 -0.136 0.000 1.703 838 C HN 0.468 nan 8.230 nan 0.000 0.530 839 I N 2.601 123.027 120.570 -0.240 0.000 2.399 839 I HA -0.146 4.030 4.170 0.010 0.000 0.254 839 I C 2.095 178.136 176.117 -0.127 0.000 1.146 839 I CA 1.453 62.673 61.300 -0.134 0.000 1.412 839 I CB -0.639 37.326 38.000 -0.060 0.000 1.076 839 I HN 0.612 nan 8.210 nan 0.000 0.432 840 N N 0.814 119.426 118.700 -0.146 0.000 2.609 840 N HA -0.050 4.696 4.740 0.010 0.000 0.190 840 N C 1.761 177.194 175.510 -0.130 0.000 1.157 840 N CA 0.482 53.453 53.050 -0.132 0.000 0.918 840 N CB -0.047 38.348 38.487 -0.154 0.000 0.978 840 N HN 0.429 nan 8.380 nan 0.000 0.448 841 I N 0.082 120.570 120.570 -0.137 0.000 2.546 841 I HA -0.173 4.003 4.170 0.010 0.000 0.255 841 I C 1.476 177.505 176.117 -0.147 0.000 1.163 841 I CA 0.802 62.019 61.300 -0.138 0.000 1.457 841 I CB 0.141 38.058 38.000 -0.139 0.000 1.092 841 I HN 0.083 nan 8.210 nan 0.000 0.434 842 L N -0.196 120.943 121.223 -0.141 0.000 2.529 842 L HA 0.068 4.413 4.340 0.010 0.000 0.223 842 L C 1.131 177.935 176.870 -0.109 0.000 1.113 842 L CA -0.049 54.703 54.840 -0.147 0.000 0.861 842 L CB -0.638 41.327 42.059 -0.156 0.000 1.012 842 L HN 0.250 nan 8.230 nan 0.000 0.461 843 T N -1.278 113.227 114.554 -0.082 0.000 2.913 843 T HA 0.262 4.618 4.350 0.010 0.000 0.297 843 T C -2.417 172.279 174.700 -0.006 0.000 1.029 843 T CA -1.800 60.275 62.100 -0.043 0.000 1.104 843 T CB 0.826 69.670 68.868 -0.040 0.000 0.964 843 T HN -0.114 nan 8.240 nan 0.000 0.532 844 P HA 0.174 nan 4.420 nan 0.000 0.271 844 P C -0.123 177.238 177.300 0.103 0.000 1.220 844 P CA -0.189 62.989 63.100 0.131 0.000 0.768 844 P CB 0.721 32.633 31.700 0.354 0.000 0.848 845 D N 2.149 122.557 120.400 0.014 0.000 2.339 845 D HA -0.018 4.628 4.640 0.010 0.000 0.217 845 D C 0.803 177.027 176.300 -0.127 0.000 1.050 845 D CA 0.035 53.997 54.000 -0.062 0.000 0.856 845 D CB -0.272 40.453 40.800 -0.125 0.000 0.922 845 D HN 0.319 nan 8.370 nan 0.000 0.518 846 R N 0.533 120.977 120.500 -0.094 0.000 2.489 846 R HA 0.047 4.393 4.340 0.010 0.000 0.287 846 R C -0.375 175.915 176.300 -0.017 0.000 1.053 846 R CA -0.360 55.591 56.100 -0.248 0.000 1.036 846 R CB 0.156 30.063 30.300 -0.654 0.000 0.966 846 R HN 0.041 nan 8.270 nan 0.000 0.432 847 Y N 3.582 123.835 120.300 -0.078 0.000 2.652 847 Y HA -0.142 4.414 4.550 0.010 0.000 0.344 847 Y C 1.978 177.953 175.900 0.127 0.000 1.254 847 Y CA -0.462 57.630 58.100 -0.012 0.000 1.480 847 Y CB 0.544 38.953 38.460 -0.086 0.000 1.345 847 Y HN 0.589 nan 8.280 nan 0.000 0.617 848 I N 0.703 121.471 120.570 0.330 0.000 2.194 848 I HA -0.284 3.892 4.170 0.010 0.000 0.246 848 I C 1.056 177.406 176.117 0.388 0.000 1.093 848 I CA 1.711 63.240 61.300 0.381 0.000 1.355 848 I CB -0.353 37.742 38.000 0.157 0.000 1.046 848 I HN 0.558 nan 8.210 nan 0.000 0.413 849 S N -1.363 114.432 115.700 0.158 0.000 2.720 849 S HA 0.282 4.758 4.470 0.010 0.000 0.287 849 S C 0.509 175.115 174.600 0.010 0.000 1.168 849 S CA -0.868 57.415 58.200 0.138 0.000 0.832 849 S CB 1.933 65.261 63.200 0.214 0.000 1.166 849 S HN 0.073 nan 8.310 nan 0.000 0.493 850 K N -0.550 119.834 120.400 -0.027 0.000 2.063 850 K HA -0.094 4.231 4.320 0.010 0.000 0.208 850 K C 0.760 177.124 176.600 -0.394 0.000 1.048 850 K CA 1.887 58.026 56.287 -0.246 0.000 0.928 850 K CB -0.333 31.941 32.500 -0.378 0.000 0.713 850 K HN 0.719 nan 8.250 nan 0.000 0.442 851 Y N -1.093 119.273 120.300 0.110 0.000 2.430 851 Y HA 0.361 4.917 4.550 0.010 0.000 0.248 851 Y C 0.314 176.143 175.900 -0.119 0.000 1.108 851 Y CA -0.240 57.922 58.100 0.104 0.000 1.264 851 Y CB 0.721 39.400 38.460 0.365 0.000 1.172 851 Y HN -0.024 nan 8.280 nan 0.000 0.520 852 A N 0.030 122.779 122.820 -0.118 0.000 2.666 852 A HA 0.303 4.629 4.320 0.010 0.000 0.312 852 A C -0.086 176.768 177.584 -1.216 0.000 1.471 852 A CA -0.373 51.337 52.037 -0.545 0.000 1.134 852 A CB -1.158 17.770 19.000 -0.120 0.000 1.129 852 A HN 0.474 nan 8.150 nan 0.000 0.539 853 C N 3.114 121.257 119.300 -1.928 0.000 3.305 853 C HA 0.471 4.937 4.460 0.010 0.000 0.566 853 C C 1.420 175.714 174.990 -1.160 0.000 1.178 853 C CA -0.127 57.744 59.018 -1.913 0.000 1.317 853 C CB -1.940 24.996 27.740 -1.341 0.000 1.634 853 C HN 0.863 nan 8.230 nan 0.000 0.643 854 G N 0.979 109.298 108.800 -0.803 0.000 2.600 854 G HA2 0.694 4.660 3.960 0.010 0.000 0.303 854 G HA3 0.694 4.660 3.960 0.010 0.000 0.303 854 G C -0.469 174.532 174.900 0.167 0.000 1.253 854 G CA -0.821 44.237 45.100 -0.070 0.000 0.974 854 G HN 0.523 nan 8.290 nan 0.000 0.483 855 M N 0.170 119.893 119.600 0.206 0.000 2.235 855 M HA 0.670 5.156 4.480 0.010 0.000 0.351 855 M C 0.127 176.517 176.300 0.151 0.000 1.178 855 M CA -0.517 54.887 55.300 0.173 0.000 1.143 855 M CB 1.915 34.581 32.600 0.111 0.000 1.530 855 M HN 0.448 nan 8.290 nan 0.000 0.461 856 A N 2.859 125.769 122.820 0.150 0.000 2.701 856 A HA 0.284 4.610 4.320 0.010 0.000 0.297 856 A C 0.469 178.056 177.584 0.004 0.000 1.197 856 A CA -0.653 51.425 52.037 0.067 0.000 0.963 856 A CB -0.728 18.307 19.000 0.059 0.000 1.175 856 A HN 1.015 nan 8.150 nan 0.000 0.531 857 N N 1.493 120.210 118.700 0.027 0.000 2.060 857 N HA -0.192 4.554 4.740 0.010 0.000 0.195 857 N C 0.944 176.440 175.510 -0.023 0.000 1.028 857 N CA 1.727 54.778 53.050 0.001 0.000 0.861 857 N CB -0.283 38.205 38.487 0.002 0.000 1.029 857 N HN 0.457 nan 8.380 nan 0.000 0.428 858 N N 0.171 118.863 118.700 -0.014 0.000 2.627 858 N HA -0.037 4.708 4.740 0.010 0.000 0.196 858 N C -0.419 175.065 175.510 -0.043 0.000 1.268 858 N CA 0.658 53.697 53.050 -0.018 0.000 0.904 858 N CB -0.310 38.181 38.487 0.008 0.000 1.016 858 N HN 0.411 nan 8.380 nan 0.000 0.448 859 T N -1.961 112.541 114.554 -0.087 0.000 2.963 859 T HA 0.739 5.095 4.350 0.010 0.000 0.328 859 T C -0.572 174.062 174.700 -0.111 0.000 1.048 859 T CA -0.943 61.078 62.100 -0.133 0.000 1.033 859 T CB 1.618 70.341 68.868 -0.242 0.000 1.010 859 T HN 0.076 nan 8.240 nan 0.000 0.469 860 A N 4.081 126.857 122.820 -0.072 0.000 2.398 860 A HA 0.761 5.087 4.320 0.010 0.000 0.301 860 A C -0.730 176.827 177.584 -0.046 0.000 1.041 860 A CA -0.915 51.092 52.037 -0.051 0.000 0.711 860 A CB 1.232 20.195 19.000 -0.061 0.000 1.240 860 A HN 0.868 nan 8.150 nan 0.000 0.420 861 L N 2.974 124.186 121.223 -0.020 0.000 2.289 861 L HA 0.710 5.056 4.340 0.010 0.000 0.285 861 L C 0.071 176.897 176.870 -0.072 0.000 1.049 861 L CA -0.663 54.179 54.840 0.004 0.000 0.804 861 L CB 1.419 43.535 42.059 0.095 0.000 1.195 861 L HN 0.713 nan 8.230 nan 0.000 0.428 862 V N 0.054 119.919 119.914 -0.081 0.000 3.182 862 V HA 0.779 4.905 4.120 0.010 0.000 0.308 862 V C -1.293 174.715 176.094 -0.143 0.000 1.240 862 V CA -0.731 61.435 62.300 -0.224 0.000 1.063 862 V CB 2.267 33.957 31.823 -0.223 0.000 1.076 862 V HN 0.699 nan 8.190 nan 0.000 0.446 863 E N 0.785 120.779 120.200 -0.343 0.000 2.317 863 E HA 0.793 5.149 4.350 0.010 0.000 0.270 863 E C -1.078 175.319 176.600 -0.339 0.000 0.885 863 E CA -0.527 55.693 56.400 -0.300 0.000 0.760 863 E CB 1.930 31.422 29.700 -0.347 0.000 1.227 863 E HN 1.123 nan 8.360 nan 0.000 0.434 864 I N -0.333 120.186 120.570 -0.085 0.000 2.828 864 I HA 0.806 4.982 4.170 0.010 0.000 0.302 864 I C -1.060 175.135 176.117 0.130 0.000 1.101 864 I CA -0.863 60.459 61.300 0.037 0.000 1.031 864 I CB 2.258 40.267 38.000 0.016 0.000 1.231 864 I HN 0.655 nan 8.210 nan 0.000 0.427 865 E N 2.745 123.051 120.200 0.177 0.000 2.423 865 E HA 0.418 4.774 4.350 0.010 0.000 0.280 865 E C -1.692 175.003 176.600 0.159 0.000 1.030 865 E CA -1.261 55.241 56.400 0.170 0.000 0.812 865 E CB 1.600 31.432 29.700 0.221 0.000 1.313 865 E HN 0.527 nan 8.360 nan 0.000 0.456 866 K N 0.839 121.321 120.400 0.138 0.000 2.448 866 K HA 0.016 4.342 4.320 0.010 0.000 0.278 866 K C -0.728 176.010 176.600 0.231 0.000 1.009 866 K CA -0.200 56.176 56.287 0.148 0.000 0.995 866 K CB 0.451 33.011 32.500 0.100 0.000 0.917 866 K HN 0.470 nan 8.250 nan 0.000 0.481 867 W N 5.123 126.442 121.300 0.032 0.000 2.304 867 W HA 0.006 4.672 4.660 0.010 0.000 0.313 867 W C 0.499 177.057 176.519 0.065 0.000 1.323 867 W CA -0.724 56.655 57.345 0.057 0.000 1.223 867 W CB 0.271 29.751 29.460 0.034 0.000 1.237 867 W HN 0.664 nan 8.180 nan 0.000 0.535 868 D N 2.835 123.240 120.400 0.010 0.000 2.349 868 D HA 0.087 4.733 4.640 0.010 0.000 0.224 868 D C 1.646 177.604 176.300 -0.570 0.000 1.029 868 D CA 0.722 54.605 54.000 -0.195 0.000 0.879 868 D CB -0.234 40.554 40.800 -0.019 0.000 0.906 868 D HN 0.731 nan 8.370 nan 0.000 0.528 869 G N 0.131 108.068 108.800 -1.438 0.000 2.176 869 G HA2 -0.263 3.702 3.960 0.010 0.000 0.232 869 G HA3 -0.263 3.702 3.960 0.010 0.000 0.232 869 G C -0.065 174.530 174.900 -0.509 0.000 0.986 869 G CA 0.099 44.262 45.100 -1.562 0.000 0.643 869 G HN 0.588 nan 8.290 nan 0.000 0.522 870 D N 0.603 120.934 120.400 -0.115 0.000 2.357 870 D HA 0.445 5.091 4.640 0.010 0.000 0.242 870 D C 1.767 178.245 176.300 0.296 0.000 1.153 870 D CA 0.212 54.169 54.000 -0.072 0.000 0.918 870 D CB 0.602 41.071 40.800 -0.552 0.000 1.181 870 D HN 0.432 nan 8.370 nan 0.000 0.435 871 K N 1.071 121.539 120.400 0.112 0.000 2.379 871 K HA 0.001 4.327 4.320 0.010 0.000 0.194 871 K C -0.110 176.666 176.600 0.293 0.000 1.031 871 K CA -0.174 56.263 56.287 0.250 0.000 1.037 871 K CB -0.167 32.417 32.500 0.140 0.000 0.824 871 K HN 0.446 nan 8.250 nan 0.000 0.516 872 Y N 1.994 122.371 120.300 0.129 0.000 2.988 872 Y HA -0.223 4.333 4.550 0.010 0.000 0.193 872 Y C -0.381 175.549 175.900 0.051 0.000 1.388 872 Y CA 0.641 58.788 58.100 0.078 0.000 0.904 872 Y CB -2.025 36.524 38.460 0.148 0.000 1.297 872 Y HN 0.423 nan 8.280 nan 0.000 0.432 873 E N 2.455 122.695 120.200 0.067 0.000 1.892 873 E HA 0.328 4.684 4.350 0.010 0.000 0.271 873 E C 0.898 177.467 176.600 -0.053 0.000 1.146 873 E CA 0.146 56.581 56.400 0.057 0.000 1.096 873 E CB -0.287 29.439 29.700 0.044 0.000 1.155 873 E HN 0.646 nan 8.360 nan 0.000 0.458 874 I N -0.615 119.820 120.570 -0.225 0.000 4.310 874 I HA 0.266 4.442 4.170 0.010 0.000 0.328 874 I C -0.738 175.069 176.117 -0.517 0.000 1.406 874 I CA -0.687 60.386 61.300 -0.378 0.000 1.174 874 I CB 0.078 37.813 38.000 -0.442 0.000 1.279 874 I HN 0.087 nan 8.210 nan 0.000 0.471 875 Y N 0.000 120.349 120.300 0.082 0.000 2.660 875 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 875 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 875 Y CB 0.000 38.502 38.460 0.070 0.000 1.050 875 Y HN 0.000 nan 8.280 nan 0.000 0.758