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 1wdq_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDSNMLLNYV PVYVMLPLGV VNVDNVFEDP DGLKEQLLQL RAAGVDGVMV DATA SEQUENCE DVWWGIIELK GPKQYDWRAY RSLLQLVQEC GLTLQAIMSF HQCGGNVGDI DATA SEQUENCE VNIPIPQWVL DIGESNHDIF YTNRSGTRNK EYLTVGVDNE PIFHGRTAIE DATA SEQUENCE IYSDYMKSFR ENMSDFLESG LIIDIEVGLG PAGELRYPSY PQSQGWEFPG DATA SEQUENCE IGEFQCYDKY LKADFKAAVA RAGHPEWELP DDAGKYNDVP ESTGFFKSNG DATA SEQUENCE TYVTEKGKFF LTWYSNKLLN HGDQILDEAN KAFLGCKVKL AIKVSGIHWW DATA SEQUENCE YKVENHAAEL TAGYYNLNDR DGYRPIARML SRHHAILNFV CLEMRDSEQP DATA SEQUENCE SDAKSGPQEL VQQVLSGGWR EDIRVAGENA LPRYDATAYN QIILNARPQG DATA SEQUENCE VNNNGPPKLS MFGVTYLRLS DDLLQKSNFN IFKKFVLKMH ADQDYCANPQ DATA SEQUENCE KYNHAITPLK PSAPKIPIEV LLEATKPTLP FPWLPETDMK VDG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.584 174.600 -0.027 0.000 1.055 3 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 3 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 4 D N 2.188 122.572 120.400 -0.027 0.000 2.095 4 D HA -0.034 4.607 4.640 0.002 0.000 0.192 4 D C 1.906 178.188 176.300 -0.031 0.000 0.990 4 D CA 2.002 55.984 54.000 -0.029 0.000 0.836 4 D CB -0.442 40.340 40.800 -0.030 0.000 0.979 4 D HN 0.430 nan 8.370 nan 0.000 0.447 5 S N 0.986 116.667 115.700 -0.032 0.000 2.399 5 S HA -0.131 4.340 4.470 0.002 0.000 0.231 5 S C 1.661 176.245 174.600 -0.028 0.000 1.022 5 S CA 0.732 58.912 58.200 -0.033 0.000 0.983 5 S CB -0.249 62.932 63.200 -0.033 0.000 0.803 5 S HN 0.207 nan 8.310 nan 0.000 0.480 6 N N 1.489 120.173 118.700 -0.026 0.000 2.120 6 N HA 0.054 4.795 4.740 0.002 0.000 0.188 6 N C 1.610 177.104 175.510 -0.026 0.000 1.024 6 N CA 1.063 54.097 53.050 -0.025 0.000 0.852 6 N CB -0.379 38.092 38.487 -0.026 0.000 1.003 6 N HN 0.270 nan 8.380 nan 0.000 0.424 7 M N 0.004 119.588 119.600 -0.028 0.000 2.175 7 M HA -0.043 4.438 4.480 0.002 0.000 0.264 7 M C 1.882 178.171 176.300 -0.018 0.000 1.063 7 M CA 0.713 55.996 55.300 -0.028 0.000 1.119 7 M CB -0.972 31.609 32.600 -0.032 0.000 1.377 7 M HN 0.110 nan 8.290 nan 0.000 0.415 8 L N 0.547 121.758 121.223 -0.020 0.000 2.201 8 L HA -0.073 4.268 4.340 0.002 0.000 0.212 8 L C 2.002 178.872 176.870 -0.000 0.000 1.105 8 L CA 1.418 56.245 54.840 -0.021 0.000 0.775 8 L CB -0.697 41.328 42.059 -0.057 0.000 0.913 8 L HN 0.221 nan 8.230 nan 0.000 0.440 9 L N -0.531 120.694 121.223 0.004 0.000 2.549 9 L HA -0.107 4.234 4.340 0.002 0.000 0.229 9 L C 1.654 178.540 176.870 0.027 0.000 1.158 9 L CA 0.474 55.331 54.840 0.028 0.000 0.842 9 L CB -0.548 41.518 42.059 0.011 0.000 0.952 9 L HN 0.382 nan 8.230 nan 0.000 0.452 10 N N -1.094 117.607 118.700 0.002 0.000 2.336 10 N HA -0.067 4.674 4.740 0.002 0.000 0.189 10 N C 0.211 175.707 175.510 -0.024 0.000 1.113 10 N CA -0.028 53.010 53.050 -0.020 0.000 0.858 10 N CB 0.380 38.839 38.487 -0.047 0.000 0.970 10 N HN 0.183 nan 8.380 nan 0.000 0.471 11 Y N 2.196 122.364 120.300 -0.220 0.000 2.620 11 Y HA 0.047 4.598 4.550 0.001 0.000 0.330 11 Y C -0.225 175.423 175.900 -0.421 0.000 1.186 11 Y CA -0.017 57.847 58.100 -0.392 0.000 1.467 11 Y CB 0.484 38.533 38.460 -0.685 0.000 1.262 11 Y HN -0.299 nan 8.280 nan 0.000 0.550 12 V N 9.628 129.372 119.914 -0.283 0.000 2.378 12 V HA 0.346 4.467 4.120 0.002 0.000 0.288 12 V C -2.133 173.778 176.094 -0.306 0.000 1.016 12 V CA -2.023 60.159 62.300 -0.197 0.000 0.840 12 V CB 1.379 33.143 31.823 -0.097 0.000 0.994 12 V HN 0.716 nan 8.190 nan 0.000 0.431 13 P HA 0.258 nan 4.420 nan 0.000 0.274 13 P C -0.854 176.250 177.300 -0.327 0.000 1.231 13 P CA -0.103 62.859 63.100 -0.231 0.000 0.790 13 P CB 1.485 33.120 31.700 -0.107 0.000 0.951 14 V N 3.563 123.203 119.914 -0.457 0.000 2.448 14 V HA 0.352 4.473 4.120 0.002 0.000 0.295 14 V C -0.457 175.362 176.094 -0.459 0.000 1.025 14 V CA -0.373 61.706 62.300 -0.368 0.000 0.859 14 V CB 0.732 32.295 31.823 -0.433 0.000 0.988 14 V HN 0.421 nan 8.190 nan 0.000 0.431 15 Y N 2.718 123.135 120.300 0.195 0.000 2.549 15 Y HA 0.773 5.324 4.550 0.001 0.000 0.339 15 Y C -0.050 176.022 175.900 0.286 0.000 1.053 15 Y CA -1.172 57.055 58.100 0.212 0.000 1.105 15 Y CB 2.070 40.634 38.460 0.174 0.000 1.258 15 Y HN 0.319 nan 8.280 nan 0.000 0.478 16 V N 3.226 123.384 119.914 0.407 0.000 2.531 16 V HA 0.326 4.447 4.120 0.002 0.000 0.301 16 V C -0.255 175.995 176.094 0.260 0.000 1.034 16 V CA -1.125 61.396 62.300 0.367 0.000 0.865 16 V CB 1.555 33.562 31.823 0.307 0.000 0.995 16 V HN 0.737 nan 8.190 nan 0.000 0.424 17 M N 5.004 124.735 119.600 0.218 0.000 2.239 17 M HA 0.321 4.802 4.480 0.002 0.000 0.348 17 M C -0.191 176.182 176.300 0.121 0.000 1.239 17 M CA 0.210 55.592 55.300 0.136 0.000 1.114 17 M CB 0.335 32.988 32.600 0.089 0.000 1.641 17 M HN 0.432 nan 8.290 nan 0.000 0.453 18 L N 3.630 124.912 121.223 0.099 0.000 2.472 18 L HA 0.280 4.621 4.340 0.002 0.000 0.260 18 L C -2.020 174.907 176.870 0.096 0.000 1.209 18 L CA -1.962 52.932 54.840 0.091 0.000 0.817 18 L CB -0.140 41.962 42.059 0.072 0.000 1.106 18 L HN 0.348 nan 8.230 nan 0.000 0.479 19 P HA 0.065 nan 4.420 nan 0.000 0.268 19 P C -0.617 176.760 177.300 0.127 0.000 1.205 19 P CA -0.162 62.995 63.100 0.096 0.000 0.771 19 P CB 0.379 32.128 31.700 0.081 0.000 0.858 20 L N 2.284 123.592 121.223 0.142 0.000 2.490 20 L HA 0.196 4.537 4.340 0.002 0.000 0.274 20 L C 1.664 178.627 176.870 0.154 0.000 1.201 20 L CA 0.792 55.752 54.840 0.200 0.000 0.869 20 L CB -0.714 41.451 42.059 0.176 0.000 1.123 20 L HN 0.803 nan 8.230 nan 0.000 0.484 21 G N 1.723 110.641 108.800 0.198 0.000 2.136 21 G HA2 -0.275 3.686 3.960 0.002 0.000 0.242 21 G HA3 -0.275 3.686 3.960 0.002 0.000 0.242 21 G C 0.709 175.678 174.900 0.115 0.000 0.989 21 G CA 0.361 45.533 45.100 0.120 0.000 0.682 21 G HN 0.657 nan 8.290 nan 0.000 0.522 22 V N -2.516 117.472 119.914 0.124 0.000 2.380 22 V HA 0.030 4.151 4.120 0.002 0.000 0.251 22 V C 1.561 177.703 176.094 0.080 0.000 1.063 22 V CA 1.744 64.106 62.300 0.104 0.000 1.055 22 V CB -0.727 31.123 31.823 0.045 0.000 0.657 22 V HN 0.649 nan 8.190 nan 0.000 0.455 23 V N 3.416 123.308 119.914 -0.037 0.000 2.370 23 V HA 0.410 4.531 4.120 0.002 0.000 0.279 23 V C 0.212 176.351 176.094 0.075 0.000 1.029 23 V CA -0.522 61.746 62.300 -0.053 0.000 0.870 23 V CB 0.813 32.405 31.823 -0.385 0.000 0.984 23 V HN 0.819 nan 8.190 nan 0.000 0.451 24 N N 4.305 123.051 118.700 0.076 0.000 2.364 24 N HA 0.120 4.861 4.740 0.002 0.000 0.264 24 N C 0.862 176.398 175.510 0.044 0.000 1.263 24 N CA -0.404 52.676 53.050 0.050 0.000 0.959 24 N CB 0.998 39.508 38.487 0.039 0.000 1.204 24 N HN 0.194 nan 8.380 nan 0.000 0.550 25 V N -0.419 119.491 119.914 -0.006 0.000 2.720 25 V HA -0.140 3.981 4.120 0.002 0.000 0.256 25 V C 0.426 176.528 176.094 0.014 0.000 1.082 25 V CA 1.784 64.070 62.300 -0.024 0.000 1.101 25 V CB -0.807 30.972 31.823 -0.074 0.000 0.693 25 V HN 0.580 nan 8.190 nan 0.000 0.479 26 D N 0.369 120.786 120.400 0.027 0.000 2.328 26 D HA 0.054 4.695 4.640 0.002 0.000 0.226 26 D C 0.878 177.217 176.300 0.065 0.000 1.066 26 D CA 0.215 54.238 54.000 0.038 0.000 0.861 26 D CB -0.281 40.536 40.800 0.030 0.000 0.912 26 D HN 0.487 nan 8.370 nan 0.000 0.521 27 N N 0.239 118.994 118.700 0.091 0.000 2.780 27 N HA -0.169 4.572 4.740 0.002 0.000 0.247 27 N C -1.396 174.182 175.510 0.113 0.000 1.076 27 N CA 0.214 53.340 53.050 0.127 0.000 0.688 27 N CB -1.274 37.293 38.487 0.133 0.000 0.957 27 N HN -0.045 nan 8.380 nan 0.000 0.551 28 V N 1.923 121.897 119.914 0.101 0.000 2.540 28 V HA 0.421 4.542 4.120 0.002 0.000 0.302 28 V C 0.131 176.322 176.094 0.160 0.000 1.035 28 V CA -0.956 61.412 62.300 0.112 0.000 0.873 28 V CB 1.491 33.360 31.823 0.076 0.000 0.992 28 V HN 0.203 nan 8.190 nan 0.000 0.428 29 F N 4.673 124.614 119.950 -0.016 0.000 2.464 29 F HA 0.366 4.894 4.527 0.001 0.000 0.353 29 F C 1.269 177.060 175.800 -0.016 0.000 1.191 29 F CA -0.790 57.188 58.000 -0.038 0.000 1.147 29 F CB 0.225 39.199 39.000 -0.043 0.000 1.294 29 F HN 0.721 nan 8.300 nan 0.000 0.583 30 E N 1.924 122.217 120.200 0.157 0.000 2.112 30 E HA -0.116 4.235 4.350 0.002 0.000 0.190 30 E C -0.052 176.470 176.600 -0.129 0.000 0.979 30 E CA 0.813 57.212 56.400 -0.001 0.000 0.814 30 E CB 0.242 29.961 29.700 0.032 0.000 0.762 30 E HN 0.414 nan 8.360 nan 0.000 0.460 31 D N -0.147 120.150 120.400 -0.173 0.000 2.613 31 D HA 0.100 4.741 4.640 0.002 0.000 0.312 31 D C -1.945 174.156 176.300 -0.332 0.000 1.202 31 D CA -2.196 51.687 54.000 -0.196 0.000 0.825 31 D CB 0.835 41.597 40.800 -0.062 0.000 1.113 31 D HN -0.179 nan 8.370 nan 0.000 0.502 32 P HA -0.082 nan 4.420 nan 0.000 0.217 32 P C 0.799 177.976 177.300 -0.205 0.000 1.150 32 P CA 0.833 63.535 63.100 -0.664 0.000 0.832 32 P CB 0.646 31.877 31.700 -0.783 0.000 0.787 33 D N -0.205 120.095 120.400 -0.166 0.000 2.117 33 D HA -0.075 4.566 4.640 0.002 0.000 0.198 33 D C 2.321 178.593 176.300 -0.046 0.000 0.982 33 D CA 1.616 55.569 54.000 -0.080 0.000 0.828 33 D CB -1.020 39.738 40.800 -0.070 0.000 0.967 33 D HN 0.190 nan 8.370 nan 0.000 0.464 34 G N 0.883 109.653 108.800 -0.049 0.000 2.402 34 G HA2 -0.195 3.766 3.960 0.002 0.000 0.216 34 G HA3 -0.195 3.766 3.960 0.002 0.000 0.216 34 G C 1.616 176.517 174.900 0.002 0.000 1.162 34 G CA 0.342 45.427 45.100 -0.024 0.000 0.777 34 G HN 0.213 nan 8.290 nan 0.000 0.539 35 L N 0.855 122.097 121.223 0.031 0.000 2.046 35 L HA 0.087 4.428 4.340 0.002 0.000 0.208 35 L C 2.675 179.586 176.870 0.069 0.000 1.077 35 L CA 2.335 57.226 54.840 0.084 0.000 0.747 35 L CB -0.504 41.678 42.059 0.204 0.000 0.896 35 L HN 0.264 nan 8.230 nan 0.000 0.432 36 K N -0.791 119.645 120.400 0.059 0.000 2.044 36 K HA -0.241 4.080 4.320 0.002 0.000 0.210 36 K C 1.957 178.574 176.600 0.027 0.000 1.049 36 K CA 1.750 58.067 56.287 0.050 0.000 0.927 36 K CB -0.075 32.446 32.500 0.034 0.000 0.713 36 K HN 0.276 nan 8.250 nan 0.000 0.443 37 E N 0.906 121.111 120.200 0.008 0.000 2.077 37 E HA -0.202 4.149 4.350 0.002 0.000 0.193 37 E C 2.119 178.708 176.600 -0.018 0.000 0.989 37 E CA 1.357 57.752 56.400 -0.007 0.000 0.800 37 E CB -0.169 29.519 29.700 -0.020 0.000 0.746 37 E HN 0.489 nan 8.360 nan 0.000 0.452 38 Q N 0.009 119.796 119.800 -0.022 0.000 2.079 38 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 38 Q C 2.485 178.477 176.000 -0.012 0.000 0.974 38 Q CA 0.903 56.678 55.803 -0.047 0.000 0.840 38 Q CB -0.124 28.593 28.738 -0.036 0.000 0.898 38 Q HN 0.259 nan 8.270 nan 0.000 0.430 39 L N 0.333 121.572 121.223 0.026 0.000 2.046 39 L HA -0.194 4.146 4.340 0.002 0.000 0.208 39 L C 2.290 179.188 176.870 0.047 0.000 1.077 39 L CA 0.890 55.759 54.840 0.049 0.000 0.747 39 L CB -0.405 41.691 42.059 0.062 0.000 0.896 39 L HN 0.261 nan 8.230 nan 0.000 0.432 40 L N -0.782 120.463 121.223 0.037 0.000 2.131 40 L HA -0.218 4.123 4.340 0.002 0.000 0.210 40 L C 2.739 179.642 176.870 0.054 0.000 1.092 40 L CA 1.117 55.979 54.840 0.037 0.000 0.759 40 L CB -0.469 41.608 42.059 0.030 0.000 0.903 40 L HN 0.365 nan 8.230 nan 0.000 0.435 41 Q N -0.110 119.722 119.800 0.054 0.000 2.084 41 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 41 Q C 2.392 178.557 176.000 0.274 0.000 0.978 41 Q CA 1.287 57.165 55.803 0.125 0.000 0.844 41 Q CB -0.150 28.562 28.738 -0.044 0.000 0.898 41 Q HN 0.543 nan 8.270 nan 0.000 0.426 42 L N 0.245 121.593 121.223 0.209 0.000 2.046 42 L HA -0.207 4.134 4.340 0.002 0.000 0.208 42 L C 2.621 179.558 176.870 0.111 0.000 1.077 42 L CA 1.103 56.090 54.840 0.246 0.000 0.747 42 L CB -0.433 41.726 42.059 0.168 0.000 0.896 42 L HN 0.152 nan 8.230 nan 0.000 0.432 43 R N 0.943 121.465 120.500 0.037 0.000 2.073 43 R HA -0.138 4.203 4.340 0.002 0.000 0.234 43 R C 2.217 178.463 176.300 -0.091 0.000 1.134 43 R CA 1.861 57.917 56.100 -0.075 0.000 0.952 43 R CB -0.720 29.553 30.300 -0.044 0.000 0.850 43 R HN 0.295 nan 8.270 nan 0.000 0.433 44 A N 0.029 122.850 122.820 0.001 0.000 2.015 44 A HA 0.042 4.363 4.320 0.002 0.000 0.219 44 A C 2.215 179.793 177.584 -0.009 0.000 1.163 44 A CA 1.524 53.567 52.037 0.009 0.000 0.646 44 A CB -0.802 18.232 19.000 0.056 0.000 0.806 44 A HN 0.487 nan 8.150 nan 0.000 0.448 45 A N -1.891 120.934 122.820 0.008 0.000 2.206 45 A HA 0.381 4.702 4.320 0.002 0.000 0.211 45 A C 1.848 179.349 177.584 -0.137 0.000 1.158 45 A CA 1.337 53.314 52.037 -0.100 0.000 0.761 45 A CB -0.818 18.094 19.000 -0.146 0.000 0.801 45 A HN 1.847 nan 8.150 nan 0.000 0.473 46 G N -1.844 106.880 108.800 -0.128 0.000 2.175 46 G HA2 -0.193 3.768 3.960 0.002 0.000 0.244 46 G HA3 -0.193 3.768 3.960 0.002 0.000 0.244 46 G C 0.219 175.061 174.900 -0.097 0.000 0.982 46 G CA 0.008 45.040 45.100 -0.114 0.000 0.641 46 G HN 0.753 nan 8.290 nan 0.000 0.527 47 V N 1.616 121.468 119.914 -0.104 0.000 2.694 47 V HA 0.097 4.218 4.120 0.002 0.000 0.306 47 V C 1.525 177.590 176.094 -0.048 0.000 1.054 47 V CA 0.981 63.261 62.300 -0.033 0.000 1.161 47 V CB 1.017 32.903 31.823 0.106 0.000 0.916 47 V HN 0.373 nan 8.190 nan 0.000 0.490 48 D N 2.790 123.193 120.400 0.005 0.000 2.137 48 D HA 0.130 4.771 4.640 0.002 0.000 0.202 48 D C 0.753 177.145 176.300 0.153 0.000 0.970 48 D CA 1.516 55.585 54.000 0.115 0.000 0.837 48 D CB 0.644 41.428 40.800 -0.027 0.000 0.981 48 D HN 0.742 nan 8.370 nan 0.000 0.475 49 G N -0.295 108.614 108.800 0.182 0.000 2.554 49 G HA2 0.463 4.424 3.960 0.002 0.000 0.306 49 G HA3 0.463 4.424 3.960 0.002 0.000 0.306 49 G C -1.380 173.760 174.900 0.400 0.000 1.320 49 G CA -0.170 45.160 45.100 0.383 0.000 0.800 49 G HN 0.086 nan 8.290 nan 0.000 0.481 50 V N -2.697 117.402 119.914 0.310 0.000 3.102 50 V HA 0.911 5.032 4.120 0.002 0.000 0.312 50 V C -0.321 175.862 176.094 0.149 0.000 1.135 50 V CA -1.062 61.373 62.300 0.225 0.000 1.022 50 V CB 1.994 33.906 31.823 0.147 0.000 1.056 50 V HN 1.077 nan 8.190 nan 0.000 0.436 51 M N 2.573 122.241 119.600 0.114 0.000 2.465 51 M HA 0.860 5.340 4.480 0.002 0.000 0.316 51 M C -1.976 174.341 176.300 0.029 0.000 1.121 51 M CA -0.707 54.616 55.300 0.039 0.000 0.934 51 M CB 2.054 34.673 32.600 0.032 0.000 1.692 51 M HN 0.826 nan 8.290 nan 0.000 0.444 52 V N 3.654 123.561 119.914 -0.011 0.000 2.971 52 V HA 0.426 4.547 4.120 0.002 0.000 0.309 52 V C -1.309 174.717 176.094 -0.114 0.000 1.130 52 V CA -0.708 61.587 62.300 -0.008 0.000 0.964 52 V CB 2.620 34.478 31.823 0.058 0.000 1.029 52 V HN 0.905 nan 8.190 nan 0.000 0.427 53 D N 3.597 123.863 120.400 -0.223 0.000 2.383 53 D HA 0.233 4.874 4.640 0.002 0.000 0.252 53 D C -0.395 175.621 176.300 -0.473 0.000 1.166 53 D CA 0.216 53.839 54.000 -0.628 0.000 0.879 53 D CB 1.915 41.855 40.800 -1.435 0.000 1.164 53 D HN 0.314 nan 8.370 nan 0.000 0.462 54 V N 4.012 123.628 119.914 -0.496 0.000 2.247 54 V HA 0.100 4.221 4.120 0.002 0.000 0.262 54 V C -0.233 175.707 176.094 -0.257 0.000 1.096 54 V CA -0.891 61.133 62.300 -0.460 0.000 0.895 54 V CB -0.370 31.206 31.823 -0.412 0.000 1.141 54 V HN 0.436 nan 8.190 nan 0.000 0.478 55 W N 3.439 124.743 121.300 0.006 0.000 2.446 55 W HA 0.157 4.819 4.660 0.003 0.000 0.316 55 W C 1.050 177.652 176.519 0.137 0.000 1.376 55 W CA -0.251 57.112 57.345 0.030 0.000 1.300 55 W CB 0.434 29.932 29.460 0.062 0.000 1.351 55 W HN 0.759 nan 8.180 nan 0.000 0.530 56 W N 3.437 124.774 121.300 0.061 0.000 2.321 56 W HA -0.178 4.485 4.660 0.004 0.000 0.306 56 W C 1.948 178.566 176.519 0.164 0.000 1.217 56 W CA 2.375 59.724 57.345 0.007 0.000 1.257 56 W CB -0.900 28.474 29.460 -0.143 0.000 1.145 56 W HN 0.413 nan 8.180 nan 0.000 0.509 57 G N 0.288 109.115 108.800 0.046 0.000 2.509 57 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 57 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 57 G C 1.527 176.415 174.900 -0.019 0.000 1.124 57 G CA 1.125 46.128 45.100 -0.162 0.000 0.776 57 G HN 0.376 nan 8.290 nan 0.000 0.547 58 I N 0.356 121.012 120.570 0.143 0.000 2.296 58 I HA -0.013 4.158 4.170 0.002 0.000 0.242 58 I C 2.403 178.615 176.117 0.158 0.000 1.087 58 I CA 0.319 61.719 61.300 0.166 0.000 1.393 58 I CB -0.097 38.085 38.000 0.304 0.000 1.093 58 I HN 0.008 nan 8.210 nan 0.000 0.421 59 I N 0.631 121.322 120.570 0.202 0.000 2.202 59 I HA -0.211 3.960 4.170 0.002 0.000 0.242 59 I C 1.896 178.086 176.117 0.120 0.000 1.091 59 I CA 1.582 62.921 61.300 0.064 0.000 1.368 59 I CB -0.928 37.002 38.000 -0.116 0.000 1.058 59 I HN 0.323 nan 8.210 nan 0.000 0.410 60 E N 0.842 121.225 120.200 0.304 0.000 2.405 60 E HA 0.011 4.362 4.350 0.002 0.000 0.214 60 E C 1.560 178.318 176.600 0.263 0.000 1.101 60 E CA -0.241 56.354 56.400 0.326 0.000 1.254 60 E CB 0.206 30.323 29.700 0.695 0.000 1.240 60 E HN 0.137 nan 8.360 nan 0.000 0.439 61 L N 0.905 122.210 121.223 0.137 0.000 2.072 61 L HA -0.075 4.266 4.340 0.002 0.000 0.205 61 L C 2.059 179.038 176.870 0.182 0.000 1.079 61 L CA 1.755 56.665 54.840 0.117 0.000 0.752 61 L CB -0.214 41.875 42.059 0.049 0.000 0.906 61 L HN 0.013 nan 8.230 nan 0.000 0.436 62 K N -0.162 120.293 120.400 0.092 0.000 2.147 62 K HA 0.161 4.482 4.320 0.002 0.000 0.205 62 K C 0.620 177.209 176.600 -0.019 0.000 1.049 62 K CA 0.970 57.276 56.287 0.033 0.000 0.936 62 K CB -0.234 32.255 32.500 -0.017 0.000 0.722 62 K HN 0.503 nan 8.250 nan 0.000 0.446 63 G N -1.581 107.136 108.800 -0.138 0.000 2.316 63 G HA2 0.186 4.147 3.960 0.002 0.000 0.296 63 G HA3 0.186 4.147 3.960 0.002 0.000 0.296 63 G C -3.047 171.335 174.900 -0.862 0.000 1.399 63 G CA -1.137 43.588 45.100 -0.624 0.000 0.833 63 G HN -0.186 nan 8.290 nan 0.000 0.565 64 P HA 0.208 nan 4.420 nan 0.000 0.261 64 P C 0.131 177.149 177.300 -0.470 0.000 1.183 64 P CA 0.556 63.129 63.100 -0.879 0.000 0.761 64 P CB 0.370 31.588 31.700 -0.804 0.000 0.785 65 K N 0.671 120.815 120.400 -0.426 0.000 3.274 65 K HA -0.248 4.073 4.320 0.002 0.000 0.300 65 K C -0.207 175.995 176.600 -0.663 0.000 1.230 65 K CA 0.836 56.753 56.287 -0.617 0.000 0.884 65 K CB -1.487 30.912 32.500 -0.167 0.000 1.242 65 K HN 0.642 nan 8.250 nan 0.000 0.467 66 Q N 0.912 120.377 119.800 -0.557 0.000 2.810 66 Q HA 0.155 4.496 4.340 0.002 0.000 0.236 66 Q C -0.984 174.846 176.000 -0.283 0.000 1.278 66 Q CA -0.279 55.334 55.803 -0.316 0.000 1.065 66 Q CB 0.201 28.818 28.738 -0.202 0.000 1.364 66 Q HN 0.139 nan 8.270 nan 0.000 0.570 67 Y N 0.310 120.585 120.300 -0.042 0.000 2.304 67 Y HA 0.210 4.761 4.550 0.001 0.000 0.328 67 Y C 0.380 176.105 175.900 -0.291 0.000 1.123 67 Y CA -1.102 56.844 58.100 -0.255 0.000 1.218 67 Y CB 0.756 38.989 38.460 -0.379 0.000 1.207 67 Y HN 0.274 nan 8.280 nan 0.000 0.495 68 D N 2.388 122.662 120.400 -0.210 0.000 2.462 68 D HA 0.181 4.822 4.640 0.002 0.000 0.245 68 D C -0.873 175.367 176.300 -0.099 0.000 1.122 68 D CA -0.831 53.120 54.000 -0.081 0.000 0.864 68 D CB 0.302 41.114 40.800 0.020 0.000 1.098 68 D HN 0.572 nan 8.370 nan 0.000 0.541 69 W N 2.847 124.258 121.300 0.184 0.000 3.290 69 W HA 0.234 4.896 4.660 0.003 0.000 0.287 69 W C 1.930 178.566 176.519 0.195 0.000 1.288 69 W CA -0.545 56.904 57.345 0.173 0.000 1.725 69 W CB 0.420 29.931 29.460 0.084 0.000 1.103 69 W HN 0.268 nan 8.180 nan 0.000 0.670 70 R N 0.668 121.369 120.500 0.335 0.000 2.066 70 R HA -0.108 4.233 4.340 0.002 0.000 0.232 70 R C 2.427 178.879 176.300 0.253 0.000 1.131 70 R CA 1.645 57.903 56.100 0.265 0.000 0.955 70 R CB -0.784 29.631 30.300 0.191 0.000 0.851 70 R HN 0.152 nan 8.270 nan 0.000 0.432 71 A N 0.263 123.227 122.820 0.239 0.000 1.933 71 A HA -0.171 4.150 4.320 0.002 0.000 0.218 71 A C 1.832 179.457 177.584 0.070 0.000 1.175 71 A CA 1.155 53.295 52.037 0.171 0.000 0.628 71 A CB -0.648 18.432 19.000 0.133 0.000 0.814 71 A HN 0.329 nan 8.150 nan 0.000 0.444 72 Y N -0.231 120.159 120.300 0.150 0.000 2.293 72 Y HA -0.132 4.419 4.550 0.002 0.000 0.291 72 Y C 2.663 178.592 175.900 0.049 0.000 1.137 72 Y CA 1.575 59.733 58.100 0.098 0.000 1.202 72 Y CB -0.141 38.473 38.460 0.257 0.000 0.990 72 Y HN 0.225 nan 8.280 nan 0.000 0.537 73 R N -1.026 119.641 120.500 0.278 0.000 2.081 73 R HA -0.181 4.160 4.340 0.002 0.000 0.235 73 R C 2.598 179.002 176.300 0.174 0.000 1.131 73 R CA 1.479 57.731 56.100 0.254 0.000 0.960 73 R CB -0.595 29.902 30.300 0.328 0.000 0.856 73 R HN 0.171 nan 8.270 nan 0.000 0.436 74 S N 0.875 116.679 115.700 0.173 0.000 2.382 74 S HA -0.116 4.355 4.470 0.002 0.000 0.228 74 S C 1.880 176.546 174.600 0.111 0.000 1.027 74 S CA 0.929 59.256 58.200 0.213 0.000 0.991 74 S CB -0.131 63.271 63.200 0.336 0.000 0.823 74 S HN 0.219 nan 8.310 nan 0.000 0.469 75 L N 1.246 122.331 121.223 -0.231 0.000 2.017 75 L HA 0.040 4.381 4.340 0.002 0.000 0.208 75 L C 1.996 178.711 176.870 -0.257 0.000 1.073 75 L CA 1.710 56.224 54.840 -0.543 0.000 0.745 75 L CB -0.863 40.709 42.059 -0.812 0.000 0.894 75 L HN 0.295 nan 8.230 nan 0.000 0.432 76 L N -0.507 120.538 121.223 -0.297 0.000 2.079 76 L HA -0.214 4.127 4.340 0.002 0.000 0.210 76 L C 2.657 179.236 176.870 -0.485 0.000 1.081 76 L CA 1.855 56.381 54.840 -0.524 0.000 0.752 76 L CB -1.097 40.344 42.059 -1.030 0.000 0.896 76 L HN 0.459 nan 8.230 nan 0.000 0.433 77 Q N -0.530 119.130 119.800 -0.233 0.000 2.096 77 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 77 Q C 2.138 178.195 176.000 0.096 0.000 0.982 77 Q CA 1.795 57.668 55.803 0.117 0.000 0.850 77 Q CB -0.516 28.384 28.738 0.270 0.000 0.901 77 Q HN 0.380 nan 8.270 nan 0.000 0.422 78 L N -0.662 120.615 121.223 0.091 0.000 2.017 78 L HA -0.097 4.244 4.340 0.002 0.000 0.208 78 L C 2.126 179.040 176.870 0.073 0.000 1.073 78 L CA 1.548 56.460 54.840 0.120 0.000 0.745 78 L CB -0.786 41.404 42.059 0.219 0.000 0.894 78 L HN 0.172 nan 8.230 nan 0.000 0.432 79 V N -0.152 119.774 119.914 0.019 0.000 2.332 79 V HA -0.371 3.750 4.120 0.002 0.000 0.248 79 V C 2.614 178.734 176.094 0.043 0.000 1.055 79 V CA 2.157 64.470 62.300 0.021 0.000 1.038 79 V CB -0.801 31.011 31.823 -0.018 0.000 0.651 79 V HN 0.683 nan 8.190 nan 0.000 0.450 80 Q N -0.019 119.804 119.800 0.038 0.000 2.050 80 Q HA -0.270 4.071 4.340 0.002 0.000 0.202 80 Q C 2.226 178.284 176.000 0.097 0.000 0.980 80 Q CA 2.138 57.995 55.803 0.090 0.000 0.840 80 Q CB -0.134 28.698 28.738 0.156 0.000 0.898 80 Q HN 0.728 nan 8.270 nan 0.000 0.424 81 E N -0.719 119.538 120.200 0.096 0.000 2.153 81 E HA -0.167 4.184 4.350 0.002 0.000 0.194 81 E C 1.659 178.303 176.600 0.073 0.000 0.988 81 E CA 1.091 57.542 56.400 0.086 0.000 0.811 81 E CB 0.040 29.792 29.700 0.088 0.000 0.746 81 E HN 0.399 nan 8.360 nan 0.000 0.466 82 C N 0.299 119.640 119.300 0.069 0.000 2.613 82 C HA 0.254 4.715 4.460 0.002 0.000 0.273 82 C C 1.483 176.505 174.990 0.054 0.000 1.304 82 C CA 0.329 59.382 59.018 0.058 0.000 1.702 82 C CB -1.052 26.723 27.740 0.058 0.000 1.792 82 C HN 0.662 nan 8.230 nan 0.000 0.588 83 G N 0.900 109.742 108.800 0.069 0.000 2.160 83 G HA2 -0.235 3.726 3.960 0.002 0.000 0.244 83 G HA3 -0.235 3.726 3.960 0.002 0.000 0.244 83 G C -0.276 174.676 174.900 0.087 0.000 1.022 83 G CA -0.033 45.115 45.100 0.081 0.000 0.741 83 G HN 0.528 nan 8.290 nan 0.000 0.508 84 L N 0.650 121.928 121.223 0.092 0.000 2.342 84 L HA 0.725 5.066 4.340 0.002 0.000 0.271 84 L C 1.207 178.162 176.870 0.141 0.000 1.008 84 L CA -0.536 54.372 54.840 0.114 0.000 0.818 84 L CB 2.003 44.121 42.059 0.098 0.000 1.296 84 L HN 0.342 nan 8.230 nan 0.000 0.427 85 T N -0.244 114.426 114.554 0.194 0.000 2.824 85 T HA 0.620 4.971 4.350 0.002 0.000 0.277 85 T C -0.623 174.175 174.700 0.164 0.000 0.975 85 T CA -0.646 61.566 62.100 0.187 0.000 0.966 85 T CB 1.592 70.606 68.868 0.243 0.000 1.054 85 T HN 0.311 nan 8.240 nan 0.000 0.533 86 L N 0.366 121.650 121.223 0.102 0.000 2.410 86 L HA 0.428 4.769 4.340 0.002 0.000 0.270 86 L C -0.969 175.889 176.870 -0.019 0.000 0.983 86 L CA -0.501 54.368 54.840 0.048 0.000 0.822 86 L CB 2.209 44.283 42.059 0.025 0.000 1.285 86 L HN 0.775 nan 8.230 nan 0.000 0.409 87 Q N 4.170 123.927 119.800 -0.073 0.000 2.368 87 Q HA 0.699 5.040 4.340 0.002 0.000 0.256 87 Q C -0.639 175.295 176.000 -0.111 0.000 0.980 87 Q CA -0.544 55.175 55.803 -0.139 0.000 0.887 87 Q CB 1.603 30.211 28.738 -0.215 0.000 1.221 87 Q HN 0.765 nan 8.270 nan 0.000 0.458 88 A N 4.427 127.164 122.820 -0.139 0.000 2.252 88 A HA 0.483 4.804 4.320 0.002 0.000 0.309 88 A C -0.251 177.164 177.584 -0.281 0.000 1.285 88 A CA -0.599 51.328 52.037 -0.183 0.000 0.900 88 A CB 0.170 19.060 19.000 -0.184 0.000 1.157 88 A HN 0.773 nan 8.150 nan 0.000 0.536 89 I N 3.538 123.942 120.570 -0.277 0.000 2.371 89 I HA 0.145 4.316 4.170 0.002 0.000 0.290 89 I C 0.111 175.987 176.117 -0.403 0.000 1.028 89 I CA -0.300 60.817 61.300 -0.306 0.000 1.345 89 I CB 1.097 38.930 38.000 -0.278 0.000 1.407 89 I HN 0.497 nan 8.210 nan 0.000 0.501 90 M N 5.313 124.672 119.600 -0.401 0.000 2.618 90 M HA 0.131 4.612 4.480 0.002 0.000 0.322 90 M C -0.097 175.738 176.300 -0.774 0.000 1.471 90 M CA 0.362 55.328 55.300 -0.557 0.000 1.450 90 M CB -0.436 31.938 32.600 -0.375 0.000 1.444 90 M HN 0.427 nan 8.290 nan 0.000 0.471 91 S N 3.523 118.789 115.700 -0.723 0.000 2.592 91 S HA 0.343 4.814 4.470 0.002 0.000 0.305 91 S C 0.300 174.675 174.600 -0.375 0.000 1.118 91 S CA -0.455 57.436 58.200 -0.516 0.000 1.075 91 S CB -0.339 62.307 63.200 -0.924 0.000 1.107 91 S HN 0.404 nan 8.310 nan 0.000 0.503 92 F N 3.450 123.451 119.950 0.085 0.000 2.701 92 F HA 0.187 4.715 4.527 0.001 0.000 0.295 92 F C 1.479 177.589 175.800 0.517 0.000 1.165 92 F CA -0.472 57.599 58.000 0.118 0.000 1.399 92 F CB -0.284 38.445 39.000 -0.453 0.000 0.996 92 F HN 0.572 nan 8.300 nan 0.000 0.513 93 H N -1.638 117.769 119.070 0.562 0.000 2.908 93 H HA 0.407 4.964 4.556 0.002 0.000 0.350 93 H C -0.907 174.712 175.328 0.484 0.000 1.217 93 H CA -1.191 55.185 56.048 0.547 0.000 1.168 93 H CB 0.980 30.994 29.762 0.420 0.000 1.891 93 H HN 0.139 nan 8.280 nan 0.000 0.566 94 Q N 0.772 120.791 119.800 0.365 0.000 2.259 94 Q HA 0.342 4.683 4.340 0.002 0.000 0.249 94 Q C -0.972 175.068 176.000 0.067 0.000 0.914 94 Q CA -0.600 55.268 55.803 0.108 0.000 0.904 94 Q CB 1.056 29.841 28.738 0.077 0.000 1.213 94 Q HN 0.582 nan 8.270 nan 0.000 0.428 95 C N 3.083 122.185 119.300 -0.329 0.000 2.330 95 C HA 0.812 5.272 4.460 0.002 0.000 0.344 95 C C 1.099 175.984 174.990 -0.175 0.000 1.273 95 C CA 0.964 59.800 59.018 -0.304 0.000 1.879 95 C CB -0.171 27.087 27.740 -0.805 0.000 2.376 95 C HN 1.064 nan 8.230 nan 0.000 0.534 96 G N 3.350 112.117 108.800 -0.056 0.000 3.382 96 G HA2 0.001 3.962 3.960 0.002 0.000 0.214 96 G HA3 0.001 3.962 3.960 0.002 0.000 0.214 96 G C 0.787 175.681 174.900 -0.010 0.000 1.025 96 G CA 0.349 45.421 45.100 -0.046 0.000 0.869 96 G HN 1.254 nan 8.290 nan 0.000 0.458 97 G N 0.295 109.100 108.800 0.009 0.000 3.324 97 G HA2 0.396 4.357 3.960 0.002 0.000 0.251 97 G HA3 0.396 4.357 3.960 0.002 0.000 0.251 97 G C 0.149 175.067 174.900 0.029 0.000 1.072 97 G CA 0.084 45.191 45.100 0.012 0.000 0.787 97 G HN 0.313 nan 8.290 nan 0.000 0.537 98 N N -0.185 118.544 118.700 0.049 0.000 2.471 98 N HA 0.287 5.028 4.740 0.002 0.000 0.288 98 N C -0.310 175.249 175.510 0.081 0.000 1.220 98 N CA -0.565 52.524 53.050 0.065 0.000 0.893 98 N CB 2.252 40.777 38.487 0.062 0.000 1.256 98 N HN -0.128 nan 8.380 nan 0.000 0.534 99 V N 0.815 120.791 119.914 0.104 0.000 2.644 99 V HA 0.193 4.314 4.120 0.002 0.000 0.305 99 V C 1.380 177.506 176.094 0.053 0.000 1.053 99 V CA 1.853 64.200 62.300 0.079 0.000 1.186 99 V CB -0.296 31.577 31.823 0.083 0.000 0.895 99 V HN 0.983 nan 8.190 nan 0.000 0.490 100 G N 4.571 113.391 108.800 0.034 0.000 2.205 100 G HA2 -0.224 3.737 3.960 0.002 0.000 0.261 100 G HA3 -0.224 3.737 3.960 0.002 0.000 0.261 100 G C -0.045 174.879 174.900 0.039 0.000 0.980 100 G CA 0.282 45.398 45.100 0.027 0.000 0.632 100 G HN 0.833 nan 8.290 nan 0.000 0.533 101 D N 0.540 120.968 120.400 0.047 0.000 2.382 101 D HA 0.406 5.047 4.640 0.002 0.000 0.259 101 D C 1.582 177.893 176.300 0.018 0.000 1.224 101 D CA 0.407 54.434 54.000 0.045 0.000 0.894 101 D CB 0.560 41.387 40.800 0.045 0.000 1.127 101 D HN 0.594 nan 8.370 nan 0.000 0.487 102 I N 0.197 120.777 120.570 0.017 0.000 4.025 102 I HA 0.160 4.331 4.170 0.002 0.000 0.336 102 I C -0.055 176.053 176.117 -0.015 0.000 1.390 102 I CA -0.442 60.860 61.300 0.004 0.000 1.099 102 I CB 0.389 38.397 38.000 0.014 0.000 1.049 102 I HN 0.072 nan 8.210 nan 0.000 0.394 103 V N -2.043 117.848 119.914 -0.038 0.000 3.049 103 V HA 0.638 4.759 4.120 0.002 0.000 0.309 103 V C -1.405 174.610 176.094 -0.132 0.000 1.148 103 V CA -0.763 61.493 62.300 -0.074 0.000 0.990 103 V CB 1.973 33.752 31.823 -0.074 0.000 1.039 103 V HN 0.182 nan 8.190 nan 0.000 0.430 104 N N 2.956 121.569 118.700 -0.146 0.000 2.476 104 N HA 0.640 5.381 4.740 0.002 0.000 0.257 104 N C -1.097 174.272 175.510 -0.236 0.000 0.970 104 N CA -0.080 52.868 53.050 -0.170 0.000 0.938 104 N CB 1.810 40.230 38.487 -0.112 0.000 1.144 104 N HN 0.795 nan 8.380 nan 0.000 0.500 105 I N 3.291 123.652 120.570 -0.349 0.000 2.563 105 I HA 0.275 4.446 4.170 0.002 0.000 0.276 105 I C -2.345 173.576 176.117 -0.327 0.000 1.074 105 I CA -1.858 59.189 61.300 -0.422 0.000 1.124 105 I CB 1.941 39.458 38.000 -0.804 0.000 1.225 105 I HN 0.085 nan 8.210 nan 0.000 0.482 106 P HA 0.214 nan 4.420 nan 0.000 0.274 106 P C 0.133 177.325 177.300 -0.180 0.000 1.256 106 P CA -0.318 62.686 63.100 -0.161 0.000 0.795 106 P CB 0.694 32.312 31.700 -0.138 0.000 1.038 107 I N -2.229 118.241 120.570 -0.167 0.000 3.112 107 I HA 0.256 4.427 4.170 0.002 0.000 0.284 107 I C -2.317 173.472 176.117 -0.548 0.000 1.227 107 I CA -2.156 58.920 61.300 -0.374 0.000 1.369 107 I CB -0.832 36.992 38.000 -0.293 0.000 1.376 107 I HN 0.102 nan 8.210 nan 0.000 0.608 108 P HA -0.027 nan 4.420 nan 0.000 0.265 108 P C -0.129 176.840 177.300 -0.551 0.000 1.193 108 P CA 0.190 62.849 63.100 -0.735 0.000 0.765 108 P CB 0.614 31.637 31.700 -1.129 0.000 0.823 109 Q N 4.299 123.951 119.800 -0.247 0.000 2.135 109 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 109 Q C 1.594 177.576 176.000 -0.031 0.000 0.981 109 Q CA 1.896 57.639 55.803 -0.100 0.000 0.856 109 Q CB -0.640 28.095 28.738 -0.005 0.000 0.902 109 Q HN 0.684 nan 8.270 nan 0.000 0.425 110 W N -1.135 120.160 121.300 -0.009 0.000 2.392 110 W HA -0.057 4.603 4.660 -0.001 0.000 0.279 110 W C 1.195 177.777 176.519 0.106 0.000 1.225 110 W CA 0.903 58.289 57.345 0.068 0.000 1.233 110 W CB -0.774 28.735 29.460 0.083 0.000 1.122 110 W HN -0.003 nan 8.180 nan 0.000 0.561 111 V N 2.386 121.940 119.914 -0.600 0.000 2.379 111 V HA -0.280 3.841 4.120 0.002 0.000 0.245 111 V C 2.748 178.801 176.094 -0.069 0.000 1.044 111 V CA 1.624 63.666 62.300 -0.430 0.000 1.036 111 V CB -0.911 30.430 31.823 -0.804 0.000 0.664 111 V HN 0.113 nan 8.190 nan 0.000 0.453 112 L N -0.092 121.098 121.223 -0.055 0.000 2.127 112 L HA -0.197 4.144 4.340 0.002 0.000 0.211 112 L C 2.349 179.309 176.870 0.151 0.000 1.089 112 L CA 1.424 56.338 54.840 0.124 0.000 0.757 112 L CB -0.771 41.317 42.059 0.050 0.000 0.899 112 L HN 0.348 nan 8.230 nan 0.000 0.434 113 D N 0.410 120.884 120.400 0.123 0.000 2.117 113 D HA -0.165 4.476 4.640 0.002 0.000 0.197 113 D C 2.266 178.654 176.300 0.145 0.000 0.987 113 D CA 1.318 55.406 54.000 0.148 0.000 0.829 113 D CB -0.109 40.800 40.800 0.183 0.000 0.961 113 D HN 0.321 nan 8.370 nan 0.000 0.460 114 I N 0.901 121.555 120.570 0.140 0.000 2.286 114 I HA -0.165 4.006 4.170 0.002 0.000 0.248 114 I C 2.516 178.671 176.117 0.064 0.000 1.115 114 I CA 1.247 62.590 61.300 0.072 0.000 1.392 114 I CB -0.434 37.596 38.000 0.050 0.000 1.065 114 I HN 0.015 nan 8.210 nan 0.000 0.418 115 G N 0.338 109.200 108.800 0.104 0.000 2.450 115 G HA2 -0.231 3.730 3.960 0.002 0.000 0.220 115 G HA3 -0.231 3.730 3.960 0.002 0.000 0.220 115 G C 1.490 176.603 174.900 0.354 0.000 1.130 115 G CA 0.562 45.754 45.100 0.153 0.000 0.760 115 G HN 0.438 nan 8.290 nan 0.000 0.557 116 E N 0.339 120.709 120.200 0.284 0.000 2.204 116 E HA -0.045 4.306 4.350 0.002 0.000 0.194 116 E C 2.562 179.301 176.600 0.232 0.000 0.989 116 E CA 1.050 57.633 56.400 0.304 0.000 0.824 116 E CB 0.043 29.859 29.700 0.194 0.000 0.756 116 E HN 0.407 nan 8.360 nan 0.000 0.477 117 S N 0.100 115.867 115.700 0.111 0.000 2.486 117 S HA 0.005 4.476 4.470 0.002 0.000 0.220 117 S C 0.606 175.165 174.600 -0.068 0.000 1.011 117 S CA -0.070 58.131 58.200 0.001 0.000 0.921 117 S CB 0.113 63.313 63.200 -0.000 0.000 0.785 117 S HN 0.193 nan 8.310 nan 0.000 0.517 118 N N 0.303 118.997 118.700 -0.010 0.000 2.648 118 N HA 0.230 4.971 4.740 0.002 0.000 0.261 118 N C 0.004 175.570 175.510 0.092 0.000 1.138 118 N CA -0.170 52.865 53.050 -0.024 0.000 0.804 118 N CB 0.466 38.926 38.487 -0.044 0.000 1.237 118 N HN 0.231 nan 8.380 nan 0.000 0.532 119 H N 0.652 119.771 119.070 0.082 0.000 2.521 119 H HA -0.037 4.520 4.556 0.001 0.000 0.286 119 H C 0.317 175.745 175.328 0.165 0.000 1.034 119 H CA 0.441 56.597 56.048 0.180 0.000 1.278 119 H CB 0.555 30.430 29.762 0.189 0.000 1.386 119 H HN 0.560 nan 8.280 nan 0.000 0.567 120 D N 1.328 121.860 120.400 0.221 0.000 2.363 120 D HA -0.042 4.599 4.640 0.002 0.000 0.226 120 D C 1.821 178.252 176.300 0.219 0.000 1.020 120 D CA 0.349 54.485 54.000 0.227 0.000 0.892 120 D CB 0.155 41.031 40.800 0.125 0.000 0.900 120 D HN 0.650 nan 8.370 nan 0.000 0.531 121 I N -2.930 117.610 120.570 -0.051 0.000 3.444 121 I HA 0.038 4.209 4.170 0.002 0.000 0.287 121 I C -0.243 175.671 176.117 -0.339 0.000 1.302 121 I CA 0.311 61.468 61.300 -0.240 0.000 1.368 121 I CB -0.206 37.582 38.000 -0.353 0.000 1.048 121 I HN -0.331 nan 8.210 nan 0.000 0.487 122 F N 0.371 120.399 119.950 0.129 0.000 2.480 122 F HA 0.500 5.027 4.527 0.001 0.000 0.329 122 F C 0.002 175.898 175.800 0.160 0.000 1.091 122 F CA -1.297 56.766 58.000 0.104 0.000 0.972 122 F CB 0.364 39.446 39.000 0.136 0.000 1.150 122 F HN -0.219 nan 8.300 nan 0.000 0.467 123 Y N 0.995 121.545 120.300 0.416 0.000 2.811 123 Y HA 0.215 4.766 4.550 0.001 0.000 0.334 123 Y C 0.749 176.846 175.900 0.329 0.000 1.247 123 Y CA 0.249 58.562 58.100 0.355 0.000 1.526 123 Y CB -0.061 38.599 38.460 0.333 0.000 1.284 123 Y HN 0.435 nan 8.280 nan 0.000 0.586 124 T N 4.853 119.713 114.554 0.510 0.000 2.881 124 T HA 0.283 4.634 4.350 0.002 0.000 0.290 124 T C -0.366 174.568 174.700 0.391 0.000 1.000 124 T CA -1.231 61.100 62.100 0.386 0.000 0.978 124 T CB 0.968 70.047 68.868 0.352 0.000 0.997 124 T HN 0.622 nan 8.240 nan 0.000 0.443 125 N N 1.741 120.590 118.700 0.250 0.000 2.448 125 N HA 0.274 5.014 4.740 0.002 0.000 0.274 125 N C 1.074 176.431 175.510 -0.255 0.000 1.239 125 N CA -0.987 52.126 53.050 0.104 0.000 0.982 125 N CB 0.775 39.295 38.487 0.055 0.000 1.199 125 N HN 0.532 nan 8.380 nan 0.000 0.576 126 R N -0.370 119.665 120.500 -0.774 0.000 2.120 126 R HA -0.015 4.326 4.340 0.002 0.000 0.234 126 R C 1.257 177.305 176.300 -0.420 0.000 1.123 126 R CA 1.361 56.802 56.100 -1.098 0.000 0.975 126 R CB -0.234 29.416 30.300 -1.082 0.000 0.866 126 R HN 0.651 nan 8.270 nan 0.000 0.446 127 S N -0.957 114.593 115.700 -0.250 0.000 2.507 127 S HA 0.043 4.514 4.470 0.002 0.000 0.235 127 S C 1.175 175.749 174.600 -0.044 0.000 0.988 127 S CA 0.934 59.065 58.200 -0.114 0.000 0.944 127 S CB 0.479 63.643 63.200 -0.060 0.000 0.762 127 S HN 0.729 nan 8.310 nan 0.000 0.526 128 G N 0.888 109.676 108.800 -0.020 0.000 2.179 128 G HA2 -0.217 3.744 3.960 0.002 0.000 0.220 128 G HA3 -0.217 3.744 3.960 0.002 0.000 0.220 128 G C 0.117 175.066 174.900 0.082 0.000 0.990 128 G CA 0.024 45.154 45.100 0.051 0.000 0.646 128 G HN 0.449 nan 8.290 nan 0.000 0.517 129 T N 2.966 117.568 114.554 0.082 0.000 2.870 129 T HA 0.472 4.823 4.350 0.002 0.000 0.300 129 T C 0.496 175.271 174.700 0.124 0.000 0.989 129 T CA -0.051 62.102 62.100 0.088 0.000 1.139 129 T CB 0.870 69.799 68.868 0.101 0.000 0.920 129 T HN 0.268 nan 8.240 nan 0.000 0.537 130 R N 3.535 124.084 120.500 0.081 0.000 2.229 130 R HA 0.298 4.638 4.340 0.002 0.000 0.328 130 R C -0.041 176.256 176.300 -0.005 0.000 1.009 130 R CA -0.695 55.467 56.100 0.105 0.000 0.864 130 R CB 0.278 30.631 30.300 0.088 0.000 1.085 130 R HN 0.481 nan 8.270 nan 0.000 0.453 131 N N 2.470 121.224 118.700 0.089 0.000 2.426 131 N HA 0.079 4.820 4.740 0.002 0.000 0.257 131 N C -0.105 175.357 175.510 -0.079 0.000 1.002 131 N CA -0.159 52.913 53.050 0.036 0.000 0.942 131 N CB 0.867 39.455 38.487 0.168 0.000 1.112 131 N HN 0.372 nan 8.380 nan 0.000 0.499 132 K N 2.050 122.264 120.400 -0.309 0.000 2.476 132 K HA 0.002 4.323 4.320 0.002 0.000 0.196 132 K C 0.912 177.495 176.600 -0.028 0.000 1.025 132 K CA 0.122 56.107 56.287 -0.503 0.000 1.138 132 K CB 0.368 32.487 32.500 -0.635 0.000 0.860 132 K HN 0.680 nan 8.250 nan 0.000 0.515 133 E N -0.196 120.078 120.200 0.123 0.000 2.371 133 E HA -0.101 4.250 4.350 0.002 0.000 0.194 133 E C -0.190 176.661 176.600 0.419 0.000 1.012 133 E CA 0.404 56.937 56.400 0.222 0.000 0.860 133 E CB 0.090 29.907 29.700 0.195 0.000 0.811 133 E HN 0.190 nan 8.360 nan 0.000 0.502 134 Y N -0.136 120.342 120.300 0.296 0.000 2.573 134 Y HA 0.295 4.846 4.550 0.001 0.000 0.328 134 Y C -1.688 174.355 175.900 0.239 0.000 1.170 134 Y CA -1.090 57.195 58.100 0.309 0.000 1.078 134 Y CB 1.189 39.829 38.460 0.301 0.000 1.341 134 Y HN -0.115 nan 8.280 nan 0.000 0.459 135 L N 4.241 125.212 121.223 -0.419 0.000 2.367 135 L HA 0.277 4.618 4.340 0.002 0.000 0.275 135 L C 0.769 177.367 176.870 -0.453 0.000 1.129 135 L CA -0.331 54.312 54.840 -0.328 0.000 0.839 135 L CB 1.112 42.957 42.059 -0.357 0.000 1.133 135 L HN 0.766 nan 8.230 nan 0.000 0.453 136 T N 1.599 115.851 114.554 -0.502 0.000 2.946 136 T HA -0.053 4.298 4.350 0.002 0.000 0.312 136 T C 1.231 175.713 174.700 -0.363 0.000 1.066 136 T CA 0.085 61.703 62.100 -0.804 0.000 1.138 136 T CB 0.899 69.543 68.868 -0.373 0.000 1.014 136 T HN 0.482 nan 8.240 nan 0.000 0.544 137 V N 5.166 124.918 119.914 -0.269 0.000 2.439 137 V HA -0.087 4.033 4.120 0.002 0.000 0.253 137 V C 2.372 178.451 176.094 -0.025 0.000 1.074 137 V CA 2.854 65.073 62.300 -0.136 0.000 1.076 137 V CB -1.296 30.392 31.823 -0.225 0.000 0.664 137 V HN 1.104 nan 8.190 nan 0.000 0.461 138 G N -0.251 108.562 108.800 0.021 0.000 2.485 138 G HA2 -0.231 3.730 3.960 0.002 0.000 0.221 138 G HA3 -0.231 3.730 3.960 0.002 0.000 0.221 138 G C 1.372 176.180 174.900 -0.153 0.000 1.115 138 G CA 1.554 46.698 45.100 0.073 0.000 0.751 138 G HN 1.156 nan 8.290 nan 0.000 0.567 139 V N -2.758 117.021 119.914 -0.226 0.000 3.376 139 V HA 0.269 4.390 4.120 0.002 0.000 0.313 139 V C 1.378 177.396 176.094 -0.126 0.000 1.393 139 V CA 0.466 62.585 62.300 -0.301 0.000 1.125 139 V CB 0.373 32.033 31.823 -0.272 0.000 1.037 139 V HN -0.050 nan 8.190 nan 0.000 0.440 140 D N 2.523 122.877 120.400 -0.076 0.000 2.133 140 D HA -0.146 4.495 4.640 0.002 0.000 0.195 140 D C 1.284 177.542 176.300 -0.070 0.000 0.997 140 D CA 1.884 55.857 54.000 -0.046 0.000 0.840 140 D CB -0.062 40.777 40.800 0.064 0.000 0.947 140 D HN 0.565 nan 8.370 nan 0.000 0.452 141 N N 0.720 119.388 118.700 -0.053 0.000 2.351 141 N HA 0.031 4.772 4.740 0.002 0.000 0.254 141 N C -0.652 174.827 175.510 -0.052 0.000 1.241 141 N CA -0.012 53.014 53.050 -0.040 0.000 0.883 141 N CB 1.109 39.590 38.487 -0.010 0.000 1.202 141 N HN 0.124 nan 8.380 nan 0.000 0.512 142 E N 1.758 121.899 120.200 -0.098 0.000 2.109 142 E HA 0.211 4.562 4.350 0.002 0.000 0.278 142 E C -2.175 174.356 176.600 -0.115 0.000 0.954 142 E CA -1.666 54.648 56.400 -0.143 0.000 0.779 142 E CB 2.048 31.547 29.700 -0.335 0.000 1.093 142 E HN 0.072 nan 8.360 nan 0.000 0.401 143 P HA 0.137 nan 4.420 nan 0.000 0.220 143 P C 0.597 177.827 177.300 -0.117 0.000 1.806 143 P CA 0.117 63.187 63.100 -0.050 0.000 0.976 143 P CB -0.661 31.027 31.700 -0.019 0.000 1.952 144 I N -4.720 115.673 120.570 -0.295 0.000 4.018 144 I HA 0.341 4.511 4.170 0.002 0.000 0.337 144 I C -0.313 175.411 176.117 -0.655 0.000 1.327 144 I CA -0.337 60.666 61.300 -0.496 0.000 1.100 144 I CB -0.137 37.483 38.000 -0.634 0.000 1.025 144 I HN -0.264 nan 8.210 nan 0.000 0.396 145 F N 3.816 123.738 119.950 -0.046 0.000 2.344 145 F HA 0.457 4.985 4.527 0.001 0.000 0.344 145 F C 0.369 176.223 175.800 0.089 0.000 1.140 145 F CA -0.847 57.168 58.000 0.025 0.000 1.256 145 F CB -0.583 38.510 39.000 0.155 0.000 1.573 145 F HN 0.132 nan 8.300 nan 0.000 0.547 146 H N 0.930 120.105 119.070 0.175 0.000 2.626 146 H HA -0.212 4.345 4.556 0.001 0.000 0.317 146 H C 1.548 176.912 175.328 0.060 0.000 1.140 146 H CA 0.838 56.936 56.048 0.083 0.000 1.134 146 H CB -1.236 28.547 29.762 0.036 0.000 1.486 146 H HN 0.957 nan 8.280 nan 0.000 0.417 147 G N -0.584 108.279 108.800 0.105 0.000 2.241 147 G HA2 -0.312 3.649 3.960 0.002 0.000 0.244 147 G HA3 -0.312 3.649 3.960 0.002 0.000 0.244 147 G C 0.495 175.444 174.900 0.082 0.000 0.998 147 G CA 0.368 45.511 45.100 0.072 0.000 0.621 147 G HN 0.556 nan 8.290 nan 0.000 0.519 148 R N 1.150 121.737 120.500 0.145 0.000 2.536 148 R HA 0.583 4.924 4.340 0.002 0.000 0.279 148 R C 0.911 177.322 176.300 0.184 0.000 1.001 148 R CA 0.184 56.369 56.100 0.142 0.000 1.027 148 R CB 0.948 31.350 30.300 0.171 0.000 1.096 148 R HN 0.378 nan 8.270 nan 0.000 0.502 149 T N -1.574 113.033 114.554 0.088 0.000 2.816 149 T HA 0.259 4.610 4.350 0.002 0.000 0.282 149 T C 1.356 176.016 174.700 -0.066 0.000 0.993 149 T CA -0.279 61.863 62.100 0.069 0.000 0.994 149 T CB 1.505 70.356 68.868 -0.029 0.000 1.025 149 T HN 0.604 nan 8.240 nan 0.000 0.529 150 A N 0.961 123.665 122.820 -0.193 0.000 1.902 150 A HA 0.035 4.356 4.320 0.002 0.000 0.217 150 A C 2.334 179.262 177.584 -1.093 0.000 1.181 150 A CA 1.327 52.898 52.037 -0.776 0.000 0.623 150 A CB -1.053 17.524 19.000 -0.705 0.000 0.818 150 A HN 0.883 nan 8.150 nan 0.000 0.443 151 I N -0.528 119.682 120.570 -0.599 0.000 2.286 151 I HA -0.258 3.913 4.170 0.002 0.000 0.248 151 I C 2.452 178.363 176.117 -0.344 0.000 1.115 151 I CA 1.530 62.565 61.300 -0.441 0.000 1.392 151 I CB -0.452 37.447 38.000 -0.168 0.000 1.065 151 I HN 0.450 nan 8.210 nan 0.000 0.418 152 E N 0.990 121.045 120.200 -0.240 0.000 2.077 152 E HA -0.212 4.139 4.350 0.002 0.000 0.193 152 E C 2.271 178.797 176.600 -0.123 0.000 0.989 152 E CA 1.258 57.588 56.400 -0.118 0.000 0.800 152 E CB -0.081 29.596 29.700 -0.039 0.000 0.746 152 E HN 0.479 nan 8.360 nan 0.000 0.452 153 I N 0.479 120.893 120.570 -0.261 0.000 2.151 153 I HA -0.317 3.854 4.170 0.002 0.000 0.243 153 I C 2.110 178.098 176.117 -0.216 0.000 1.080 153 I CA 1.247 62.427 61.300 -0.200 0.000 1.339 153 I CB -0.388 37.382 38.000 -0.384 0.000 1.039 153 I HN 0.146 nan 8.210 nan 0.000 0.409 154 Y N 0.171 120.146 120.300 -0.542 0.000 2.200 154 Y HA -0.200 4.350 4.550 0.001 0.000 0.290 154 Y C 3.007 178.818 175.900 -0.149 0.000 1.137 154 Y CA 1.061 58.687 58.100 -0.789 0.000 1.163 154 Y CB -1.395 36.419 38.460 -1.077 0.000 0.988 154 Y HN 0.122 nan 8.280 nan 0.000 0.518 155 S N -0.043 115.678 115.700 0.035 0.000 2.353 155 S HA -0.191 4.280 4.470 0.002 0.000 0.222 155 S C 1.762 176.437 174.600 0.125 0.000 1.035 155 S CA 1.767 60.012 58.200 0.075 0.000 1.025 155 S CB -0.382 62.831 63.200 0.021 0.000 0.902 155 S HN 0.419 nan 8.310 nan 0.000 0.440 156 D N -0.424 120.070 120.400 0.157 0.000 2.117 156 D HA -0.099 4.542 4.640 0.002 0.000 0.197 156 D C 1.601 178.066 176.300 0.275 0.000 0.987 156 D CA 1.187 55.323 54.000 0.226 0.000 0.829 156 D CB -0.525 40.458 40.800 0.306 0.000 0.961 156 D HN 0.616 nan 8.370 nan 0.000 0.460 157 Y N 0.835 121.276 120.300 0.235 0.000 2.145 157 Y HA -0.169 4.381 4.550 0.001 0.000 0.286 157 Y C 2.421 178.439 175.900 0.196 0.000 1.145 157 Y CA 1.499 59.744 58.100 0.241 0.000 1.148 157 Y CB -0.127 38.629 38.460 0.492 0.000 0.981 157 Y HN -0.134 nan 8.280 nan 0.000 0.507 158 M N -0.001 119.829 119.600 0.383 0.000 2.117 158 M HA -0.219 4.262 4.480 0.002 0.000 0.262 158 M C 2.344 178.548 176.300 -0.160 0.000 1.065 158 M CA 1.901 57.308 55.300 0.177 0.000 1.114 158 M CB -0.351 32.396 32.600 0.245 0.000 1.361 158 M HN 0.161 nan 8.290 nan 0.000 0.408 159 K N -0.155 120.169 120.400 -0.127 0.000 2.057 159 K HA -0.176 4.145 4.320 0.002 0.000 0.207 159 K C 2.193 178.676 176.600 -0.194 0.000 1.049 159 K CA 1.796 57.969 56.287 -0.191 0.000 0.931 159 K CB -0.138 32.315 32.500 -0.080 0.000 0.714 159 K HN 0.139 nan 8.250 nan 0.000 0.440 160 S N -0.170 115.433 115.700 -0.162 0.000 2.368 160 S HA -0.155 4.316 4.470 0.002 0.000 0.224 160 S C 1.709 176.032 174.600 -0.461 0.000 1.029 160 S CA 1.021 59.101 58.200 -0.199 0.000 0.988 160 S CB -0.452 62.562 63.200 -0.310 0.000 0.838 160 S HN 0.458 nan 8.310 nan 0.000 0.462 161 F N 3.103 122.605 119.950 -0.746 0.000 2.095 161 F HA -0.053 4.474 4.527 0.001 0.000 0.298 161 F C 2.578 178.008 175.800 -0.617 0.000 1.104 161 F CA 2.000 59.330 58.000 -1.117 0.000 1.232 161 F CB -0.447 38.119 39.000 -0.723 0.000 0.987 161 F HN 0.111 nan 8.300 nan 0.000 0.475 162 R N 0.931 121.253 120.500 -0.297 0.000 2.091 162 R HA -0.190 4.150 4.340 0.002 0.000 0.238 162 R C 2.014 178.137 176.300 -0.294 0.000 1.136 162 R CA 2.296 58.233 56.100 -0.271 0.000 0.959 162 R CB -0.621 29.382 30.300 -0.496 0.000 0.856 162 R HN 0.468 nan 8.270 nan 0.000 0.437 163 E N -0.194 119.825 120.200 -0.302 0.000 2.046 163 E HA -0.074 4.277 4.350 0.002 0.000 0.190 163 E C 1.842 178.281 176.600 -0.269 0.000 0.982 163 E CA 0.825 57.090 56.400 -0.225 0.000 0.800 163 E CB -0.086 29.522 29.700 -0.153 0.000 0.756 163 E HN 0.417 nan 8.360 nan 0.000 0.449 164 N N 0.127 118.581 118.700 -0.409 0.000 2.396 164 N HA -0.046 4.695 4.740 0.002 0.000 0.180 164 N C 0.934 176.200 175.510 -0.407 0.000 1.028 164 N CA 0.769 53.581 53.050 -0.398 0.000 0.893 164 N CB 0.224 38.399 38.487 -0.520 0.000 0.967 164 N HN 0.164 nan 8.380 nan 0.000 0.440 165 M N 0.350 119.624 119.600 -0.544 0.000 2.560 165 M HA 0.140 4.621 4.480 0.002 0.000 0.297 165 M C 1.596 177.766 176.300 -0.217 0.000 1.201 165 M CA 0.040 55.111 55.300 -0.381 0.000 0.973 165 M CB -0.576 31.555 32.600 -0.782 0.000 1.401 165 M HN -0.015 nan 8.290 nan 0.000 0.497 166 S N 1.153 116.725 115.700 -0.213 0.000 2.399 166 S HA -0.181 4.290 4.470 0.002 0.000 0.231 166 S C 1.401 175.925 174.600 -0.126 0.000 1.022 166 S CA 1.669 59.786 58.200 -0.139 0.000 0.983 166 S CB -0.492 62.633 63.200 -0.126 0.000 0.803 166 S HN 0.536 nan 8.310 nan 0.000 0.480 167 D N 1.571 121.841 120.400 -0.217 0.000 2.097 167 D HA -0.136 4.505 4.640 0.002 0.000 0.195 167 D C 1.555 177.716 176.300 -0.231 0.000 0.989 167 D CA 0.953 54.788 54.000 -0.275 0.000 0.827 167 D CB -0.976 39.570 40.800 -0.424 0.000 0.966 167 D HN 0.476 nan 8.370 nan 0.000 0.456 168 F N 0.710 120.620 119.950 -0.066 0.000 2.186 168 F HA 0.072 4.599 4.527 0.001 0.000 0.299 168 F C 2.565 178.352 175.800 -0.021 0.000 1.090 168 F CA 0.472 58.448 58.000 -0.040 0.000 1.307 168 F CB -0.725 38.240 39.000 -0.058 0.000 1.019 168 F HN -0.081 nan 8.300 nan 0.000 0.489 169 L N -0.332 120.968 121.223 0.129 0.000 2.046 169 L HA -0.201 4.140 4.340 0.002 0.000 0.208 169 L C 2.524 179.435 176.870 0.069 0.000 1.077 169 L CA 1.550 56.451 54.840 0.101 0.000 0.747 169 L CB -0.582 41.533 42.059 0.094 0.000 0.896 169 L HN 0.050 nan 8.230 nan 0.000 0.432 170 E N 0.248 120.465 120.200 0.029 0.000 2.110 170 E HA -0.199 4.152 4.350 0.002 0.000 0.193 170 E C 2.172 178.787 176.600 0.024 0.000 0.988 170 E CA 1.488 57.896 56.400 0.014 0.000 0.804 170 E CB -0.113 29.576 29.700 -0.018 0.000 0.745 170 E HN 0.434 nan 8.360 nan 0.000 0.458 171 S N -1.343 114.378 115.700 0.036 0.000 2.561 171 S HA 0.134 4.605 4.470 0.002 0.000 0.225 171 S C 1.634 176.279 174.600 0.074 0.000 0.977 171 S CA 0.643 58.874 58.200 0.051 0.000 0.926 171 S CB -0.198 63.041 63.200 0.065 0.000 0.769 171 S HN 0.579 nan 8.310 nan 0.000 0.533 172 G N 0.649 109.499 108.800 0.082 0.000 2.141 172 G HA2 -0.254 3.707 3.960 0.002 0.000 0.242 172 G HA3 -0.254 3.707 3.960 0.002 0.000 0.242 172 G C 0.429 175.392 174.900 0.104 0.000 0.982 172 G CA 0.339 45.488 45.100 0.082 0.000 0.662 172 G HN 0.614 nan 8.290 nan 0.000 0.527 173 L N 0.417 121.719 121.223 0.132 0.000 2.046 173 L HA 0.314 4.655 4.340 0.002 0.000 0.208 173 L C 1.515 178.445 176.870 0.100 0.000 1.077 173 L CA 1.640 56.557 54.840 0.128 0.000 0.747 173 L CB -0.049 42.102 42.059 0.154 0.000 0.896 173 L HN 0.413 nan 8.230 nan 0.000 0.432 174 I N 0.309 120.937 120.570 0.097 0.000 2.312 174 I HA 0.048 4.219 4.170 0.002 0.000 0.291 174 I C 1.197 177.343 176.117 0.049 0.000 1.031 174 I CA 0.072 61.413 61.300 0.069 0.000 1.293 174 I CB 1.298 39.355 38.000 0.096 0.000 1.403 174 I HN 0.206 nan 8.210 nan 0.000 0.484 175 I N 4.902 125.491 120.570 0.033 0.000 2.703 175 I HA -0.007 4.164 4.170 0.002 0.000 0.259 175 I C -0.070 176.049 176.117 0.004 0.000 1.151 175 I CA 0.994 62.321 61.300 0.045 0.000 1.470 175 I CB 0.396 38.444 38.000 0.081 0.000 1.112 175 I HN 0.774 nan 8.210 nan 0.000 0.437 176 D N -0.045 120.316 120.400 -0.066 0.000 2.655 176 D HA 0.329 4.970 4.640 0.002 0.000 0.229 176 D C -0.998 175.187 176.300 -0.192 0.000 1.229 176 D CA -0.559 53.377 54.000 -0.106 0.000 0.807 176 D CB 1.267 42.029 40.800 -0.063 0.000 1.514 176 D HN -0.180 nan 8.370 nan 0.000 0.444 177 I N 1.399 121.801 120.570 -0.280 0.000 2.330 177 I HA 0.226 4.397 4.170 0.002 0.000 0.289 177 I C -0.114 175.847 176.117 -0.260 0.000 1.001 177 I CA -0.627 60.441 61.300 -0.387 0.000 1.193 177 I CB 1.086 38.648 38.000 -0.731 0.000 1.345 177 I HN 0.461 nan 8.210 nan 0.000 0.461 178 E N 6.015 126.079 120.200 -0.226 0.000 2.044 178 E HA 0.228 4.579 4.350 0.002 0.000 0.282 178 E C -0.534 175.965 176.600 -0.168 0.000 1.031 178 E CA -0.469 55.831 56.400 -0.167 0.000 0.824 178 E CB 2.154 31.764 29.700 -0.149 0.000 1.076 178 E HN 0.227 nan 8.360 nan 0.000 0.395 179 V N 3.136 122.975 119.914 -0.125 0.000 2.372 179 V HA 0.163 4.283 4.120 0.002 0.000 0.261 179 V C 0.992 177.043 176.094 -0.072 0.000 1.055 179 V CA -0.517 61.734 62.300 -0.082 0.000 0.930 179 V CB 0.820 32.605 31.823 -0.062 0.000 1.031 179 V HN 0.677 nan 8.190 nan 0.000 0.479 180 G N 4.460 113.224 108.800 -0.059 0.000 2.365 180 G HA2 0.383 4.344 3.960 0.002 0.000 0.249 180 G HA3 0.383 4.344 3.960 0.002 0.000 0.249 180 G C 0.266 175.170 174.900 0.007 0.000 1.288 180 G CA -0.242 44.841 45.100 -0.028 0.000 0.887 180 G HN 0.752 nan 8.290 nan 0.000 0.524 181 L N 2.104 123.271 121.223 -0.093 0.000 3.184 181 L HA 0.443 4.784 4.340 0.002 0.000 0.283 181 L C 1.073 177.763 176.870 -0.299 0.000 1.218 181 L CA 0.298 55.096 54.840 -0.070 0.000 1.028 181 L CB 0.179 42.202 42.059 -0.060 0.000 1.400 181 L HN 0.857 nan 8.230 nan 0.000 0.591 182 G N -0.768 107.548 108.800 -0.806 0.000 2.336 182 G HA2 0.176 4.137 3.960 0.002 0.000 0.286 182 G HA3 0.176 4.137 3.960 0.002 0.000 0.286 182 G C -3.157 171.246 174.900 -0.827 0.000 1.269 182 G CA -0.768 43.488 45.100 -1.406 0.000 0.873 182 G HN -0.339 nan 8.290 nan 0.000 0.494 183 P HA 0.335 nan 4.420 nan 0.000 0.263 183 P C 0.681 177.766 177.300 -0.359 0.000 1.175 183 P CA 1.952 64.911 63.100 -0.234 0.000 0.761 183 P CB 1.008 32.592 31.700 -0.193 0.000 0.794 184 A N 3.646 126.230 122.820 -0.392 0.000 2.816 184 A HA -0.100 4.221 4.320 0.002 0.000 0.270 184 A C 1.586 178.758 177.584 -0.687 0.000 1.413 184 A CA 1.559 53.356 52.037 -0.399 0.000 0.866 184 A CB -2.423 16.507 19.000 -0.116 0.000 1.032 184 A HN 1.074 nan 8.150 nan 0.000 0.642 185 G N -2.216 105.861 108.800 -1.205 0.000 2.184 185 G HA2 -0.264 3.697 3.960 0.002 0.000 0.264 185 G HA3 -0.264 3.697 3.960 0.002 0.000 0.264 185 G C -0.114 174.590 174.900 -0.326 0.000 0.975 185 G CA 1.108 45.837 45.100 -0.618 0.000 0.642 185 G HN 1.212 nan 8.290 nan 0.000 0.536 186 E N -0.661 119.358 120.200 -0.301 0.000 2.242 186 E HA 0.552 4.903 4.350 0.002 0.000 0.275 186 E C -0.021 176.478 176.600 -0.169 0.000 1.002 186 E CA -1.070 55.232 56.400 -0.163 0.000 0.841 186 E CB 1.570 31.216 29.700 -0.091 0.000 1.109 186 E HN 0.147 nan 8.360 nan 0.000 0.394 187 L N 4.719 125.908 121.223 -0.056 0.000 2.462 187 L HA 0.158 4.499 4.340 0.002 0.000 0.283 187 L C -0.409 176.424 176.870 -0.062 0.000 1.166 187 L CA 0.790 55.607 54.840 -0.039 0.000 0.964 187 L CB -1.051 41.040 42.059 0.052 0.000 1.294 187 L HN 0.539 nan 8.230 nan 0.000 0.449 188 R N 2.170 122.500 120.500 -0.282 0.000 2.741 188 R HA 0.352 4.692 4.340 0.002 0.000 0.276 188 R C -1.531 174.427 176.300 -0.570 0.000 1.028 188 R CA -0.990 54.853 56.100 -0.429 0.000 0.865 188 R CB 0.440 30.577 30.300 -0.271 0.000 1.268 188 R HN 0.125 nan 8.270 nan 0.000 0.475 189 Y N 0.648 120.658 120.300 -0.483 0.000 2.316 189 Y HA 0.337 4.888 4.550 0.001 0.000 0.324 189 Y C -1.586 174.043 175.900 -0.452 0.000 1.267 189 Y CA -2.169 55.579 58.100 -0.587 0.000 1.311 189 Y CB 0.917 39.093 38.460 -0.472 0.000 1.267 189 Y HN 0.402 nan 8.280 nan 0.000 0.516 190 P HA 0.047 nan 4.420 nan 0.000 0.225 190 P C 0.016 177.211 177.300 -0.175 0.000 1.813 190 P CA 0.039 62.982 63.100 -0.261 0.000 1.013 190 P CB -0.119 31.519 31.700 -0.104 0.000 1.961 191 S N 0.022 115.630 115.700 -0.154 0.000 2.527 191 S HA -0.062 4.409 4.470 0.002 0.000 0.222 191 S C 0.676 175.300 174.600 0.040 0.000 0.985 191 S CA 0.005 58.235 58.200 0.049 0.000 0.921 191 S CB -0.917 62.339 63.200 0.093 0.000 0.772 191 S HN 0.390 nan 8.310 nan 0.000 0.529 192 Y N 0.198 120.278 120.300 -0.367 0.000 2.495 192 Y HA 0.616 5.167 4.550 0.002 0.000 0.362 192 Y C -3.223 172.307 175.900 -0.616 0.000 0.956 192 Y CA -3.850 53.654 58.100 -0.995 0.000 1.127 192 Y CB -0.094 37.326 38.460 -1.733 0.000 1.173 192 Y HN -0.003 nan 8.280 nan 0.000 0.639 193 P HA 0.140 nan 4.420 nan 0.000 0.286 193 P C 0.109 177.381 177.300 -0.046 0.000 1.321 193 P CA 0.059 63.019 63.100 -0.233 0.000 0.790 193 P CB 1.810 33.363 31.700 -0.245 0.000 0.897 194 Q N 1.942 121.804 119.800 0.104 0.000 2.197 194 Q HA -0.161 4.180 4.340 0.002 0.000 0.207 194 Q C 2.034 178.054 176.000 0.033 0.000 0.984 194 Q CA 2.229 58.122 55.803 0.151 0.000 0.869 194 Q CB -0.341 28.488 28.738 0.153 0.000 0.906 194 Q HN 0.605 nan 8.270 nan 0.000 0.426 195 S N 0.266 115.959 115.700 -0.012 0.000 2.440 195 S HA -0.193 4.277 4.470 0.002 0.000 0.238 195 S C 1.425 175.999 174.600 -0.042 0.000 1.010 195 S CA 1.081 59.264 58.200 -0.028 0.000 0.972 195 S CB -0.051 63.129 63.200 -0.035 0.000 0.774 195 S HN 0.395 nan 8.310 nan 0.000 0.501 196 Q N 0.176 119.920 119.800 -0.093 0.000 2.172 196 Q HA 0.418 4.759 4.340 0.002 0.000 0.217 196 Q C 0.901 176.853 176.000 -0.080 0.000 0.832 196 Q CA 0.149 55.895 55.803 -0.095 0.000 1.010 196 Q CB 0.883 29.525 28.738 -0.159 0.000 1.133 196 Q HN 0.709 nan 8.270 nan 0.000 0.489 197 G N 0.879 109.656 108.800 -0.038 0.000 2.157 197 G HA2 -0.265 3.696 3.960 0.002 0.000 0.239 197 G HA3 -0.265 3.696 3.960 0.002 0.000 0.239 197 G C -0.291 174.634 174.900 0.041 0.000 0.982 197 G CA -0.225 44.881 45.100 0.009 0.000 0.650 197 G HN 0.472 nan 8.290 nan 0.000 0.527 198 W N 1.876 123.068 121.300 -0.178 0.000 2.193 198 W HA 0.539 5.199 4.660 0.001 0.000 0.338 198 W C 0.235 176.748 176.519 -0.010 0.000 1.310 198 W CA 0.481 57.782 57.345 -0.075 0.000 1.243 198 W CB 0.476 29.878 29.460 -0.095 0.000 1.165 198 W HN 0.242 nan 8.180 nan 0.000 0.566 199 E N 6.116 125.720 120.200 -0.994 0.000 2.263 199 E HA 0.132 4.483 4.350 0.002 0.000 0.268 199 E C -1.288 174.321 176.600 -1.651 0.000 0.884 199 E CA -1.215 54.548 56.400 -1.062 0.000 0.766 199 E CB 1.577 30.989 29.700 -0.481 0.000 1.196 199 E HN 0.365 nan 8.360 nan 0.000 0.416 200 F N 5.353 124.241 119.950 -1.771 0.000 2.629 200 F HA 0.062 4.590 4.527 0.002 0.000 0.369 200 F C -1.460 173.948 175.800 -0.653 0.000 1.125 200 F CA -0.856 56.428 58.000 -1.195 0.000 1.330 200 F CB 0.739 39.245 39.000 -0.823 0.000 1.071 200 F HN 0.280 nan 8.300 nan 0.000 0.595 201 P HA 0.222 nan 4.420 nan 0.000 0.228 201 P C -0.082 177.139 177.300 -0.133 0.000 1.873 201 P CA -0.200 62.098 63.100 -1.337 0.000 1.033 201 P CB 0.005 30.771 31.700 -1.557 0.000 1.707 202 G N 1.397 110.159 108.800 -0.063 0.000 2.484 202 G HA2 0.073 4.034 3.960 0.002 0.000 0.235 202 G HA3 0.073 4.034 3.960 0.002 0.000 0.235 202 G C 1.218 176.584 174.900 0.776 0.000 1.282 202 G CA -0.573 44.740 45.100 0.355 0.000 0.857 202 G HN 0.376 nan 8.290 nan 0.000 0.571 203 I N 0.245 121.062 120.570 0.411 0.000 2.700 203 I HA 0.207 4.378 4.170 0.002 0.000 0.261 203 I C 1.289 177.516 176.117 0.183 0.000 1.219 203 I CA 0.642 62.021 61.300 0.132 0.000 1.463 203 I CB -0.916 36.859 38.000 -0.374 0.000 1.092 203 I HN 0.980 nan 8.210 nan 0.000 0.452 204 G N 1.330 110.360 108.800 0.384 0.000 2.741 204 G HA2 -0.199 3.762 3.960 0.002 0.000 0.222 204 G HA3 -0.199 3.762 3.960 0.002 0.000 0.222 204 G C -0.723 174.192 174.900 0.026 0.000 1.364 204 G CA -0.141 45.153 45.100 0.323 0.000 0.866 204 G HN 0.618 nan 8.290 nan 0.000 0.555 205 E N -1.197 118.976 120.200 -0.044 0.000 2.340 205 E HA 0.518 4.869 4.350 0.002 0.000 0.273 205 E C -0.813 175.675 176.600 -0.187 0.000 0.891 205 E CA -0.912 55.307 56.400 -0.300 0.000 0.757 205 E CB 1.481 30.837 29.700 -0.574 0.000 1.231 205 E HN 0.327 nan 8.360 nan 0.000 0.439 206 F N 1.648 121.556 119.950 -0.071 0.000 2.572 206 F HA 0.001 4.528 4.527 0.001 0.000 0.370 206 F C 1.339 177.197 175.800 0.097 0.000 1.103 206 F CA 0.250 58.184 58.000 -0.110 0.000 1.286 206 F CB 0.414 39.221 39.000 -0.322 0.000 1.105 206 F HN 0.235 nan 8.300 nan 0.000 0.583 207 Q N 2.896 122.871 119.800 0.292 0.000 2.324 207 Q HA 0.194 4.535 4.340 0.002 0.000 0.373 207 Q C 0.117 176.343 176.000 0.377 0.000 0.909 207 Q CA 0.063 56.051 55.803 0.309 0.000 1.135 207 Q CB 0.653 29.480 28.738 0.149 0.000 1.313 207 Q HN 0.804 nan 8.270 nan 0.000 0.417 208 C N -2.546 116.926 119.300 0.287 0.000 2.849 208 C HA 0.447 4.908 4.460 0.002 0.000 0.271 208 C C 0.812 175.802 174.990 -0.000 0.000 1.519 208 C CA -0.626 58.528 59.018 0.227 0.000 1.783 208 C CB -1.540 26.392 27.740 0.320 0.000 2.869 208 C HN 0.321 nan 8.230 nan 0.000 0.527 209 Y N 2.066 122.502 120.300 0.226 0.000 2.458 209 Y HA 0.171 4.722 4.550 0.001 0.000 0.256 209 Y C 1.130 177.134 175.900 0.174 0.000 1.159 209 Y CA -0.290 57.896 58.100 0.144 0.000 1.261 209 Y CB -0.285 38.220 38.460 0.076 0.000 1.119 209 Y HN 0.515 nan 8.280 nan 0.000 0.524 210 D N 0.486 121.089 120.400 0.339 0.000 2.378 210 D HA -0.058 4.583 4.640 0.002 0.000 0.238 210 D C 1.283 177.701 176.300 0.196 0.000 1.180 210 D CA -0.214 53.955 54.000 0.281 0.000 0.895 210 D CB 0.818 41.817 40.800 0.332 0.000 1.192 210 D HN 0.313 nan 8.370 nan 0.000 0.438 211 K N 0.595 121.031 120.400 0.060 0.000 2.209 211 K HA -0.247 4.074 4.320 0.002 0.000 0.204 211 K C 1.215 177.754 176.600 -0.102 0.000 1.048 211 K CA 1.012 57.249 56.287 -0.084 0.000 0.940 211 K CB -0.441 31.910 32.500 -0.248 0.000 0.729 211 K HN 0.553 nan 8.250 nan 0.000 0.451 212 Y N 1.636 122.016 120.300 0.133 0.000 2.153 212 Y HA -0.035 4.516 4.550 0.001 0.000 0.289 212 Y C 2.288 178.322 175.900 0.223 0.000 1.127 212 Y CA 0.954 59.139 58.100 0.142 0.000 1.131 212 Y CB -0.360 38.164 38.460 0.108 0.000 0.995 212 Y HN -0.109 nan 8.280 nan 0.000 0.505 213 L N 0.104 121.588 121.223 0.436 0.000 2.083 213 L HA -0.233 4.108 4.340 0.002 0.000 0.209 213 L C 2.531 179.679 176.870 0.464 0.000 1.083 213 L CA 1.543 56.703 54.840 0.533 0.000 0.752 213 L CB -0.490 41.904 42.059 0.558 0.000 0.899 213 L HN 0.196 nan 8.230 nan 0.000 0.433 214 K N 0.434 120.992 120.400 0.262 0.000 2.026 214 K HA -0.203 4.118 4.320 0.002 0.000 0.208 214 K C 2.138 178.842 176.600 0.173 0.000 1.048 214 K CA 1.458 57.834 56.287 0.148 0.000 0.929 214 K CB -0.081 32.474 32.500 0.093 0.000 0.713 214 K HN 0.265 nan 8.250 nan 0.000 0.439 215 A N 1.508 124.420 122.820 0.154 0.000 1.933 215 A HA -0.210 4.111 4.320 0.002 0.000 0.218 215 A C 1.934 179.611 177.584 0.155 0.000 1.175 215 A CA 1.963 54.073 52.037 0.121 0.000 0.628 215 A CB -0.675 18.377 19.000 0.087 0.000 0.814 215 A HN 0.551 nan 8.150 nan 0.000 0.444 216 D N -0.834 119.727 120.400 0.269 0.000 2.097 216 D HA -0.197 4.444 4.640 0.002 0.000 0.195 216 D C 1.758 178.203 176.300 0.242 0.000 0.989 216 D CA 1.579 55.788 54.000 0.348 0.000 0.827 216 D CB -0.384 40.739 40.800 0.540 0.000 0.966 216 D HN 0.375 nan 8.370 nan 0.000 0.456 217 F N 1.603 121.467 119.950 -0.143 0.000 2.095 217 F HA -0.185 4.343 4.527 0.002 0.000 0.298 217 F C 2.105 177.730 175.800 -0.292 0.000 1.104 217 F CA 1.504 59.034 58.000 -0.783 0.000 1.232 217 F CB -0.124 38.164 39.000 -1.187 0.000 0.987 217 F HN -0.164 nan 8.300 nan 0.000 0.475 218 K N 0.747 121.044 120.400 -0.172 0.000 2.147 218 K HA -0.062 4.259 4.320 0.002 0.000 0.205 218 K C 2.298 178.776 176.600 -0.204 0.000 1.049 218 K CA 1.165 57.323 56.287 -0.214 0.000 0.936 218 K CB -1.113 31.376 32.500 -0.017 0.000 0.722 218 K HN 0.422 nan 8.250 nan 0.000 0.446 219 A N 1.210 123.971 122.820 -0.097 0.000 1.898 219 A HA -0.028 4.293 4.320 0.002 0.000 0.216 219 A C 2.394 179.938 177.584 -0.067 0.000 1.181 219 A CA 1.838 53.843 52.037 -0.053 0.000 0.620 219 A CB -0.503 18.512 19.000 0.025 0.000 0.819 219 A HN 0.274 nan 8.150 nan 0.000 0.442 220 A N 0.077 122.864 122.820 -0.056 0.000 1.902 220 A HA -0.013 4.308 4.320 0.002 0.000 0.217 220 A C 2.323 179.858 177.584 -0.082 0.000 1.181 220 A CA 2.187 54.263 52.037 0.066 0.000 0.623 220 A CB -1.257 17.886 19.000 0.238 0.000 0.818 220 A HN 1.139 nan 8.150 nan 0.000 0.443 221 V N -2.369 117.307 119.914 -0.397 0.000 2.515 221 V HA -0.035 4.086 4.120 0.002 0.000 0.250 221 V C 2.497 178.319 176.094 -0.454 0.000 1.058 221 V CA 1.757 63.702 62.300 -0.591 0.000 1.064 221 V CB -1.491 29.980 31.823 -0.588 0.000 0.675 221 V HN 0.501 nan 8.190 nan 0.000 0.461 222 A N 0.859 123.491 122.820 -0.313 0.000 1.902 222 A HA -0.147 4.174 4.320 0.002 0.000 0.217 222 A C 2.425 179.878 177.584 -0.219 0.000 1.181 222 A CA 1.887 53.773 52.037 -0.253 0.000 0.623 222 A CB -0.610 18.287 19.000 -0.171 0.000 0.818 222 A HN 0.561 nan 8.150 nan 0.000 0.443 223 R N -0.583 119.829 120.500 -0.146 0.000 2.152 223 R HA -0.050 4.291 4.340 0.002 0.000 0.232 223 R C 2.023 178.259 176.300 -0.107 0.000 1.117 223 R CA 1.014 57.063 56.100 -0.085 0.000 0.981 223 R CB -0.352 29.948 30.300 0.000 0.000 0.870 223 R HN 0.495 nan 8.270 nan 0.000 0.451 224 A N -0.004 122.706 122.820 -0.185 0.000 2.238 224 A HA 0.214 4.535 4.320 0.002 0.000 0.208 224 A C 1.351 178.743 177.584 -0.320 0.000 1.177 224 A CA 0.759 52.676 52.037 -0.199 0.000 0.804 224 A CB 0.027 18.782 19.000 -0.408 0.000 0.823 224 A HN 0.436 nan 8.150 nan 0.000 0.482 225 G N -1.174 107.367 108.800 -0.432 0.000 2.141 225 G HA2 -0.191 3.770 3.960 0.002 0.000 0.242 225 G HA3 -0.191 3.770 3.960 0.002 0.000 0.242 225 G C -0.011 174.250 174.900 -1.065 0.000 0.982 225 G CA 0.272 45.000 45.100 -0.620 0.000 0.662 225 G HN 0.714 nan 8.290 nan 0.000 0.527 226 H N -0.292 118.332 119.070 -0.744 0.000 2.439 226 H HA 0.208 4.765 4.556 0.002 0.000 0.230 226 H C -1.832 173.064 175.328 -0.719 0.000 1.420 226 H CA -0.704 54.734 56.048 -1.016 0.000 1.305 226 H CB 1.485 29.852 29.762 -2.326 0.000 1.667 226 H HN 0.253 nan 8.280 nan 0.000 0.515 227 P HA -0.168 nan 4.420 nan 0.000 0.222 227 P C 1.397 178.606 177.300 -0.151 0.000 1.147 227 P CA 1.089 64.040 63.100 -0.248 0.000 0.790 227 P CB 0.433 32.017 31.700 -0.194 0.000 0.780 228 E N -1.381 118.740 120.200 -0.131 0.000 2.427 228 E HA -0.113 4.238 4.350 0.002 0.000 0.196 228 E C 0.207 176.895 176.600 0.147 0.000 1.028 228 E CA 0.038 56.435 56.400 -0.003 0.000 0.864 228 E CB -0.726 28.977 29.700 0.006 0.000 0.813 228 E HN 0.152 nan 8.360 nan 0.000 0.514 229 W N 2.655 123.930 121.300 -0.041 0.000 2.223 229 W HA 0.140 4.800 4.660 0.001 0.000 0.334 229 W C 0.780 177.359 176.519 0.100 0.000 1.334 229 W CA -0.391 56.952 57.345 -0.004 0.000 1.246 229 W CB 0.262 29.679 29.460 -0.071 0.000 1.184 229 W HN -0.049 nan 8.180 nan 0.000 0.563 230 E N 2.237 122.633 120.200 0.326 0.000 2.249 230 E HA 0.382 4.733 4.350 0.002 0.000 0.263 230 E C -0.093 176.514 176.600 0.010 0.000 0.950 230 E CA -1.234 55.306 56.400 0.233 0.000 0.827 230 E CB 1.618 31.367 29.700 0.082 0.000 1.220 230 E HN 0.212 nan 8.360 nan 0.000 0.411 231 L N 1.825 122.842 121.223 -0.342 0.000 2.492 231 L HA 0.058 4.399 4.340 0.002 0.000 0.280 231 L C -1.930 174.574 176.870 -0.611 0.000 1.240 231 L CA -1.305 53.005 54.840 -0.883 0.000 0.831 231 L CB -0.408 41.118 42.059 -0.889 0.000 1.100 231 L HN 0.146 nan 8.230 nan 0.000 0.505 232 P HA -0.037 nan 4.420 nan 0.000 0.264 232 P C -0.675 176.458 177.300 -0.279 0.000 1.183 232 P CA 0.196 62.926 63.100 -0.616 0.000 0.763 232 P CB 0.382 31.443 31.700 -1.066 0.000 0.807 233 D N 0.498 120.790 120.400 -0.180 0.000 2.503 233 D HA -0.002 4.639 4.640 0.002 0.000 0.218 233 D C -0.043 176.205 176.300 -0.087 0.000 1.183 233 D CA 0.009 53.939 54.000 -0.115 0.000 0.827 233 D CB -0.250 40.501 40.800 -0.082 0.000 1.034 233 D HN 0.264 nan 8.370 nan 0.000 0.510 234 D N -0.174 120.184 120.400 -0.069 0.000 2.650 234 D HA 0.283 4.924 4.640 0.002 0.000 0.265 234 D C 0.843 177.146 176.300 0.006 0.000 1.339 234 D CA -0.437 53.551 54.000 -0.021 0.000 0.816 234 D CB 0.080 40.885 40.800 0.008 0.000 1.091 234 D HN 0.125 nan 8.370 nan 0.000 0.483 235 A N 0.195 122.977 122.820 -0.062 0.000 2.307 235 A HA 0.638 4.959 4.320 0.002 0.000 0.218 235 A C 1.433 179.016 177.584 -0.002 0.000 1.228 235 A CA 0.383 52.388 52.037 -0.053 0.000 0.857 235 A CB -0.491 18.377 19.000 -0.221 0.000 0.897 235 A HN 0.629 nan 8.150 nan 0.000 0.495 236 G N -0.129 108.648 108.800 -0.037 0.000 2.598 236 G HA2 -0.213 3.748 3.960 0.002 0.000 0.244 236 G HA3 -0.213 3.748 3.960 0.002 0.000 0.244 236 G C -0.254 174.581 174.900 -0.109 0.000 1.302 236 G CA 0.182 45.254 45.100 -0.047 0.000 0.903 236 G HN 0.581 nan 8.290 nan 0.000 0.575 237 K N -1.347 118.998 120.400 -0.093 0.000 2.395 237 K HA 0.547 4.868 4.320 0.002 0.000 0.245 237 K C 0.854 177.428 176.600 -0.043 0.000 1.017 237 K CA -0.882 55.322 56.287 -0.139 0.000 0.852 237 K CB 1.448 33.910 32.500 -0.064 0.000 1.311 237 K HN 0.378 nan 8.250 nan 0.000 0.452 238 Y N 0.992 121.349 120.300 0.094 0.000 2.096 238 Y HA -0.272 4.279 4.550 0.002 0.000 0.278 238 Y C 1.329 177.379 175.900 0.251 0.000 1.192 238 Y CA 2.003 60.237 58.100 0.223 0.000 1.143 238 Y CB -0.424 38.212 38.460 0.294 0.000 0.963 238 Y HN 0.615 nan 8.280 nan 0.000 0.505 239 N N -0.444 118.417 118.700 0.268 0.000 2.268 239 N HA 0.006 4.746 4.740 0.002 0.000 0.204 239 N C -0.509 175.044 175.510 0.071 0.000 1.124 239 N CA -0.255 52.872 53.050 0.129 0.000 0.838 239 N CB 0.205 38.718 38.487 0.044 0.000 0.994 239 N HN 0.180 nan 8.380 nan 0.000 0.489 240 D N 1.020 121.455 120.400 0.058 0.000 2.361 240 D HA 0.049 4.690 4.640 0.002 0.000 0.239 240 D C 0.422 176.692 176.300 -0.050 0.000 1.200 240 D CA -0.005 53.993 54.000 -0.003 0.000 0.915 240 D CB 1.356 42.141 40.800 -0.025 0.000 1.170 240 D HN -0.105 nan 8.370 nan 0.000 0.444 241 V N -1.149 118.697 119.914 -0.113 0.000 2.713 241 V HA 0.330 4.451 4.120 0.002 0.000 0.307 241 V C -1.959 173.878 176.094 -0.428 0.000 1.052 241 V CA -1.469 60.638 62.300 -0.322 0.000 0.967 241 V CB 1.483 33.233 31.823 -0.122 0.000 1.019 241 V HN 0.298 nan 8.190 nan 0.000 0.459 242 P HA -0.129 nan 4.420 nan 0.000 0.217 242 P C 1.317 178.518 177.300 -0.166 0.000 1.150 242 P CA 1.556 64.380 63.100 -0.460 0.000 0.832 242 P CB 0.070 31.389 31.700 -0.635 0.000 0.787 243 E N -0.254 119.850 120.200 -0.160 0.000 2.418 243 E HA -0.037 4.314 4.350 0.002 0.000 0.197 243 E C 1.172 177.757 176.600 -0.025 0.000 1.026 243 E CA 0.841 57.210 56.400 -0.051 0.000 0.862 243 E CB -1.031 28.651 29.700 -0.029 0.000 0.799 243 E HN 0.144 nan 8.360 nan 0.000 0.518 244 S N 0.660 116.337 115.700 -0.039 0.000 2.603 244 S HA 0.002 4.473 4.470 0.002 0.000 0.220 244 S C 0.767 175.370 174.600 0.005 0.000 0.967 244 S CA 0.748 58.938 58.200 -0.016 0.000 0.920 244 S CB 0.011 63.197 63.200 -0.024 0.000 0.773 244 S HN 0.591 nan 8.310 nan 0.000 0.529 245 T N -2.220 112.352 114.554 0.031 0.000 2.885 245 T HA 0.616 4.967 4.350 0.002 0.000 0.285 245 T C 1.265 176.003 174.700 0.064 0.000 1.019 245 T CA -0.386 61.753 62.100 0.065 0.000 1.010 245 T CB 1.713 70.671 68.868 0.151 0.000 1.022 245 T HN -0.024 nan 8.240 nan 0.000 0.466 246 G N 0.502 109.328 108.800 0.043 0.000 2.432 246 G HA2 -0.086 3.874 3.960 0.002 0.000 0.219 246 G HA3 -0.086 3.874 3.960 0.002 0.000 0.219 246 G C 0.955 175.861 174.900 0.010 0.000 1.135 246 G CA 0.200 45.312 45.100 0.021 0.000 0.767 246 G HN 0.706 nan 8.290 nan 0.000 0.550 247 F N 0.156 120.019 119.950 -0.145 0.000 2.163 247 F HA 0.201 4.729 4.527 0.002 0.000 0.297 247 F C 1.691 177.324 175.800 -0.279 0.000 1.094 247 F CA 1.008 58.825 58.000 -0.306 0.000 1.290 247 F CB 0.206 38.858 39.000 -0.579 0.000 1.017 247 F HN 0.109 nan 8.300 nan 0.000 0.483 248 F N 0.405 120.402 119.950 0.079 0.000 2.704 248 F HA 0.185 4.713 4.527 0.001 0.000 0.304 248 F C 0.924 176.671 175.800 -0.088 0.000 1.094 248 F CA -0.526 57.383 58.000 -0.151 0.000 1.275 248 F CB -0.724 38.157 39.000 -0.199 0.000 1.073 248 F HN -0.252 nan 8.300 nan 0.000 0.586 249 K N 0.366 120.855 120.400 0.148 0.000 2.286 249 K HA 0.142 4.463 4.320 0.002 0.000 0.256 249 K C 0.669 177.384 176.600 0.191 0.000 0.999 249 K CA -0.274 56.082 56.287 0.114 0.000 0.908 249 K CB 0.451 32.988 32.500 0.062 0.000 0.981 249 K HN -0.048 nan 8.250 nan 0.000 0.500 250 S N 1.580 117.364 115.700 0.140 0.000 2.563 250 S HA -0.060 4.411 4.470 0.002 0.000 0.294 250 S C -0.037 174.600 174.600 0.063 0.000 1.279 250 S CA 0.262 58.538 58.200 0.127 0.000 1.069 250 S CB -0.656 62.590 63.200 0.076 0.000 0.828 250 S HN 0.846 nan 8.310 nan 0.000 0.497 251 N N 1.435 120.138 118.700 0.006 0.000 2.753 251 N HA -0.136 4.605 4.740 0.002 0.000 0.251 251 N C 0.277 175.734 175.510 -0.088 0.000 1.097 251 N CA 1.225 54.232 53.050 -0.071 0.000 0.786 251 N CB -1.792 36.669 38.487 -0.043 0.000 1.137 251 N HN 0.742 nan 8.380 nan 0.000 0.566 252 G N -0.722 108.052 108.800 -0.043 0.000 2.553 252 G HA2 0.284 4.245 3.960 0.002 0.000 0.278 252 G HA3 0.284 4.245 3.960 0.002 0.000 0.278 252 G C 1.082 175.851 174.900 -0.217 0.000 1.349 252 G CA 0.540 45.604 45.100 -0.060 0.000 1.037 252 G HN 0.121 nan 8.290 nan 0.000 0.508 253 T N -0.136 114.228 114.554 -0.317 0.000 2.881 253 T HA -0.175 4.176 4.350 0.002 0.000 0.270 253 T C 2.009 176.286 174.700 -0.706 0.000 1.068 253 T CA 2.020 63.838 62.100 -0.469 0.000 1.131 253 T CB -0.414 68.224 68.868 -0.383 0.000 0.871 253 T HN 0.608 nan 8.240 nan 0.000 0.479 254 Y N 1.856 121.456 120.300 -1.167 0.000 2.403 254 Y HA 0.019 4.570 4.550 0.002 0.000 0.291 254 Y C 1.948 177.655 175.900 -0.323 0.000 1.143 254 Y CA 0.241 57.792 58.100 -0.916 0.000 1.257 254 Y CB -1.093 36.992 38.460 -0.625 0.000 0.984 254 Y HN 0.182 nan 8.280 nan 0.000 0.550 255 V N -1.504 118.006 119.914 -0.674 0.000 3.621 255 V HA 0.223 4.344 4.120 0.002 0.000 0.285 255 V C 0.813 176.740 176.094 -0.279 0.000 1.346 255 V CA 0.116 62.108 62.300 -0.513 0.000 1.104 255 V CB -1.327 30.129 31.823 -0.611 0.000 0.913 255 V HN 0.480 nan 8.190 nan 0.000 0.432 256 T N -2.674 111.721 114.554 -0.266 0.000 2.849 256 T HA 0.288 4.639 4.350 0.002 0.000 0.284 256 T C 0.966 175.573 174.700 -0.155 0.000 1.004 256 T CA 0.545 62.529 62.100 -0.193 0.000 1.021 256 T CB 1.753 70.490 68.868 -0.218 0.000 1.013 256 T HN 0.422 nan 8.240 nan 0.000 0.527 257 E N 0.480 120.616 120.200 -0.107 0.000 2.085 257 E HA -0.208 4.143 4.350 0.002 0.000 0.194 257 E C 2.103 178.555 176.600 -0.246 0.000 0.994 257 E CA 1.408 57.780 56.400 -0.046 0.000 0.801 257 E CB -0.091 29.657 29.700 0.080 0.000 0.743 257 E HN 0.764 nan 8.360 nan 0.000 0.453 258 K N -0.460 119.545 120.400 -0.659 0.000 2.026 258 K HA -0.132 4.189 4.320 0.002 0.000 0.208 258 K C 2.127 178.434 176.600 -0.489 0.000 1.048 258 K CA 1.573 57.076 56.287 -1.307 0.000 0.929 258 K CB -0.411 31.246 32.500 -1.405 0.000 0.713 258 K HN 0.226 nan 8.250 nan 0.000 0.439 259 G N 1.131 109.762 108.800 -0.281 0.000 2.402 259 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 259 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 259 G C 1.302 176.244 174.900 0.070 0.000 1.162 259 G CA 0.692 45.752 45.100 -0.066 0.000 0.777 259 G HN 0.299 nan 8.290 nan 0.000 0.539 260 K N -0.599 119.823 120.400 0.037 0.000 2.097 260 K HA -0.013 4.308 4.320 0.002 0.000 0.206 260 K C 2.127 178.834 176.600 0.177 0.000 1.049 260 K CA 0.970 57.345 56.287 0.148 0.000 0.933 260 K CB -0.285 32.311 32.500 0.160 0.000 0.717 260 K HN 0.344 nan 8.250 nan 0.000 0.442 261 F N 1.083 121.075 119.950 0.069 0.000 2.102 261 F HA -0.237 4.291 4.527 0.002 0.000 0.298 261 F C 2.092 178.026 175.800 0.224 0.000 1.105 261 F CA 1.288 59.391 58.000 0.173 0.000 1.239 261 F CB -0.335 38.810 39.000 0.241 0.000 0.991 261 F HN -0.032 nan 8.300 nan 0.000 0.474 262 F N 0.970 121.091 119.950 0.284 0.000 2.069 262 F HA -0.243 4.285 4.527 0.001 0.000 0.298 262 F C 1.874 177.717 175.800 0.072 0.000 1.113 262 F CA 2.005 60.141 58.000 0.226 0.000 1.214 262 F CB -0.852 38.115 39.000 -0.056 0.000 0.978 262 F HN -0.023 nan 8.300 nan 0.000 0.474 263 L N -0.386 120.592 121.223 -0.408 0.000 2.083 263 L HA -0.214 4.127 4.340 0.002 0.000 0.209 263 L C 2.349 178.901 176.870 -0.530 0.000 1.083 263 L CA 1.721 56.118 54.840 -0.739 0.000 0.752 263 L CB -1.103 40.299 42.059 -1.095 0.000 0.899 263 L HN 0.198 nan 8.230 nan 0.000 0.433 264 T N -1.375 113.056 114.554 -0.204 0.000 2.737 264 T HA -0.249 4.102 4.350 0.002 0.000 0.265 264 T C 1.340 175.999 174.700 -0.069 0.000 1.038 264 T CA 1.542 63.656 62.100 0.023 0.000 1.144 264 T CB -0.399 68.489 68.868 0.034 0.000 0.866 264 T HN 0.539 nan 8.240 nan 0.000 0.434 265 W N 0.838 121.943 121.300 -0.325 0.000 2.355 265 W HA -0.210 4.451 4.660 0.001 0.000 0.309 265 W C 2.110 178.558 176.519 -0.118 0.000 1.206 265 W CA 0.923 58.139 57.345 -0.215 0.000 1.284 265 W CB -0.591 28.784 29.460 -0.141 0.000 1.145 265 W HN 0.264 nan 8.180 nan 0.000 0.502 266 Y N 1.870 121.888 120.300 -0.471 0.000 2.163 266 Y HA -0.223 4.328 4.550 0.001 0.000 0.288 266 Y C 2.905 178.604 175.900 -0.335 0.000 1.136 266 Y CA 2.838 60.541 58.100 -0.662 0.000 1.147 266 Y CB -0.939 37.023 38.460 -0.831 0.000 0.987 266 Y HN 0.068 nan 8.280 nan 0.000 0.509 267 S N -0.730 114.879 115.700 -0.151 0.000 2.406 267 S HA -0.172 4.299 4.470 0.002 0.000 0.228 267 S C 1.696 176.226 174.600 -0.116 0.000 1.020 267 S CA 1.254 59.408 58.200 -0.077 0.000 0.965 267 S CB -0.919 62.339 63.200 0.097 0.000 0.798 267 S HN 0.632 nan 8.310 nan 0.000 0.488 268 N N 1.503 120.112 118.700 -0.150 0.000 2.223 268 N HA -0.048 4.693 4.740 0.002 0.000 0.185 268 N C 1.532 176.924 175.510 -0.196 0.000 1.016 268 N CA 0.932 53.897 53.050 -0.142 0.000 0.863 268 N CB -0.051 38.361 38.487 -0.125 0.000 0.983 268 N HN 0.256 nan 8.380 nan 0.000 0.429 269 K N 1.264 121.458 120.400 -0.343 0.000 2.103 269 K HA -0.090 4.231 4.320 0.002 0.000 0.207 269 K C 1.976 178.455 176.600 -0.201 0.000 1.048 269 K CA 0.827 56.928 56.287 -0.309 0.000 0.930 269 K CB -0.554 31.689 32.500 -0.428 0.000 0.716 269 K HN 0.309 nan 8.250 nan 0.000 0.444 270 L N 0.445 121.523 121.223 -0.242 0.000 2.056 270 L HA -0.120 4.221 4.340 0.002 0.000 0.207 270 L C 2.453 179.302 176.870 -0.034 0.000 1.078 270 L CA 0.736 55.466 54.840 -0.182 0.000 0.749 270 L CB -0.529 41.382 42.059 -0.247 0.000 0.901 270 L HN 0.070 nan 8.230 nan 0.000 0.433 271 L N -0.085 121.118 121.223 -0.033 0.000 2.012 271 L HA -0.257 4.084 4.340 0.002 0.000 0.210 271 L C 2.406 179.287 176.870 0.018 0.000 1.073 271 L CA 1.309 56.152 54.840 0.005 0.000 0.748 271 L CB -0.669 41.391 42.059 0.001 0.000 0.891 271 L HN 0.380 nan 8.230 nan 0.000 0.431 272 N N -1.107 117.598 118.700 0.007 0.000 2.216 272 N HA -0.196 4.545 4.740 0.002 0.000 0.183 272 N C 1.798 177.342 175.510 0.056 0.000 1.017 272 N CA 1.168 54.233 53.050 0.026 0.000 0.861 272 N CB -0.416 38.078 38.487 0.011 0.000 0.986 272 N HN 0.426 nan 8.380 nan 0.000 0.428 273 H N 0.246 119.287 119.070 -0.048 0.000 2.290 273 H HA -0.034 4.522 4.556 0.001 0.000 0.298 273 H C 2.025 177.335 175.328 -0.029 0.000 1.087 273 H CA 2.277 58.306 56.048 -0.033 0.000 1.291 273 H CB -0.617 29.114 29.762 -0.052 0.000 1.369 273 H HN 0.201 nan 8.280 nan 0.000 0.492 274 G N -0.455 108.328 108.800 -0.028 0.000 2.418 274 G HA2 -0.318 3.643 3.960 0.002 0.000 0.217 274 G HA3 -0.318 3.643 3.960 0.002 0.000 0.217 274 G C 1.569 176.398 174.900 -0.120 0.000 1.158 274 G CA 1.001 46.035 45.100 -0.109 0.000 0.771 274 G HN 0.517 nan 8.290 nan 0.000 0.545 275 D N 0.278 120.662 120.400 -0.026 0.000 2.097 275 D HA -0.095 4.546 4.640 0.002 0.000 0.195 275 D C 2.665 178.966 176.300 0.002 0.000 0.989 275 D CA 1.171 55.205 54.000 0.056 0.000 0.827 275 D CB -0.201 40.666 40.800 0.113 0.000 0.966 275 D HN 0.424 nan 8.370 nan 0.000 0.456 276 Q N -0.538 119.250 119.800 -0.019 0.000 2.119 276 Q HA -0.039 4.302 4.340 0.002 0.000 0.201 276 Q C 2.453 178.412 176.000 -0.068 0.000 0.972 276 Q CA 0.880 56.671 55.803 -0.020 0.000 0.847 276 Q CB 0.078 28.811 28.738 -0.009 0.000 0.903 276 Q HN 0.412 nan 8.270 nan 0.000 0.433 277 I N 0.262 120.748 120.570 -0.140 0.000 2.353 277 I HA -0.235 3.936 4.170 0.002 0.000 0.248 277 I C 1.980 178.011 176.117 -0.144 0.000 1.119 277 I CA 0.819 62.033 61.300 -0.143 0.000 1.417 277 I CB -0.092 37.770 38.000 -0.231 0.000 1.078 277 I HN 0.181 nan 8.210 nan 0.000 0.421 278 L N 0.300 121.367 121.223 -0.259 0.000 2.131 278 L HA -0.228 4.113 4.340 0.002 0.000 0.210 278 L C 2.084 178.788 176.870 -0.275 0.000 1.092 278 L CA 1.078 55.675 54.840 -0.405 0.000 0.759 278 L CB -0.627 40.871 42.059 -0.934 0.000 0.903 278 L HN 0.257 nan 8.230 nan 0.000 0.435 279 D N -0.101 120.232 120.400 -0.111 0.000 2.123 279 D HA -0.184 4.457 4.640 0.002 0.000 0.196 279 D C 2.174 178.505 176.300 0.052 0.000 0.992 279 D CA 1.102 55.154 54.000 0.087 0.000 0.833 279 D CB 0.004 40.867 40.800 0.106 0.000 0.954 279 D HN 0.286 nan 8.370 nan 0.000 0.455 280 E N 0.527 120.737 120.200 0.017 0.000 2.106 280 E HA -0.066 4.285 4.350 0.002 0.000 0.192 280 E C 2.097 178.736 176.600 0.064 0.000 0.984 280 E CA 0.708 57.127 56.400 0.032 0.000 0.806 280 E CB -0.308 29.403 29.700 0.017 0.000 0.750 280 E HN 0.221 nan 8.360 nan 0.000 0.458 281 A N 1.646 124.515 122.820 0.081 0.000 1.902 281 A HA -0.238 4.083 4.320 0.002 0.000 0.217 281 A C 2.080 179.811 177.584 0.245 0.000 1.181 281 A CA 1.888 54.046 52.037 0.201 0.000 0.623 281 A CB -0.774 18.312 19.000 0.142 0.000 0.818 281 A HN 0.297 nan 8.150 nan 0.000 0.443 282 N N -0.327 118.465 118.700 0.154 0.000 2.120 282 N HA -0.169 4.571 4.740 0.002 0.000 0.188 282 N C 1.645 177.238 175.510 0.137 0.000 1.024 282 N CA 2.010 55.163 53.050 0.172 0.000 0.852 282 N CB -0.229 38.366 38.487 0.180 0.000 1.003 282 N HN 0.525 nan 8.380 nan 0.000 0.424 283 K N -0.259 120.196 120.400 0.092 0.000 2.026 283 K HA -0.040 4.281 4.320 0.002 0.000 0.208 283 K C 2.067 178.667 176.600 0.000 0.000 1.048 283 K CA 1.282 57.597 56.287 0.047 0.000 0.929 283 K CB -0.250 32.269 32.500 0.031 0.000 0.713 283 K HN 0.273 nan 8.250 nan 0.000 0.439 284 A N 0.469 123.263 122.820 -0.043 0.000 1.933 284 A HA -0.110 4.211 4.320 0.002 0.000 0.218 284 A C 1.482 178.822 177.584 -0.406 0.000 1.175 284 A CA 1.315 53.197 52.037 -0.259 0.000 0.628 284 A CB -0.381 18.383 19.000 -0.395 0.000 0.814 284 A HN 0.248 nan 8.150 nan 0.000 0.444 285 F N -1.193 118.782 119.950 0.042 0.000 2.639 285 F HA 0.338 4.866 4.527 0.001 0.000 0.302 285 F C 0.379 176.200 175.800 0.036 0.000 1.097 285 F CA -1.069 56.955 58.000 0.041 0.000 1.294 285 F CB -0.037 38.991 39.000 0.047 0.000 1.027 285 F HN 0.058 nan 8.300 nan 0.000 0.550 286 L N 1.045 122.348 121.223 0.134 0.000 2.601 286 L HA 0.263 4.604 4.340 0.002 0.000 0.277 286 L C 1.286 178.204 176.870 0.079 0.000 1.219 286 L CA 1.107 56.006 54.840 0.099 0.000 0.915 286 L CB -0.029 42.066 42.059 0.061 0.000 1.160 286 L HN 0.509 nan 8.230 nan 0.000 0.494 287 G N 2.214 111.058 108.800 0.075 0.000 2.225 287 G HA2 -0.288 3.673 3.960 0.002 0.000 0.254 287 G HA3 -0.288 3.673 3.960 0.002 0.000 0.254 287 G C 0.563 175.502 174.900 0.065 0.000 0.988 287 G CA 0.081 45.214 45.100 0.054 0.000 0.625 287 G HN 0.831 nan 8.290 nan 0.000 0.527 288 C N 1.216 120.579 119.300 0.105 0.000 2.605 288 C HA 0.479 4.940 4.460 0.002 0.000 0.404 288 C C 1.216 176.259 174.990 0.088 0.000 1.284 288 C CA -0.180 58.908 59.018 0.117 0.000 2.199 288 C CB 0.832 28.699 27.740 0.212 0.000 2.647 288 C HN 0.451 nan 8.230 nan 0.000 0.604 289 K N 2.051 122.493 120.400 0.070 0.000 2.307 289 K HA 0.385 4.706 4.320 0.002 0.000 0.240 289 K C -0.221 176.412 176.600 0.054 0.000 1.214 289 K CA 0.004 56.323 56.287 0.053 0.000 1.149 289 K CB -0.131 32.395 32.500 0.043 0.000 1.668 289 K HN 0.621 nan 8.250 nan 0.000 0.314 290 V N -2.264 117.677 119.914 0.044 0.000 3.130 290 V HA 0.511 4.632 4.120 0.002 0.000 0.310 290 V C -0.855 175.242 176.094 0.005 0.000 1.158 290 V CA -1.323 60.982 62.300 0.007 0.000 1.029 290 V CB 2.080 33.859 31.823 -0.074 0.000 1.057 290 V HN 0.230 nan 8.190 nan 0.000 0.436 291 K N 1.807 122.206 120.400 -0.003 0.000 2.166 291 K HA 0.731 5.052 4.320 0.002 0.000 0.245 291 K C -1.157 175.402 176.600 -0.067 0.000 0.967 291 K CA -0.778 55.505 56.287 -0.007 0.000 0.863 291 K CB 2.180 34.696 32.500 0.028 0.000 1.107 291 K HN 0.618 nan 8.250 nan 0.000 0.436 292 L N 1.442 122.635 121.223 -0.050 0.000 2.357 292 L HA 0.609 4.950 4.340 0.002 0.000 0.273 292 L C -0.138 176.696 176.870 -0.061 0.000 1.080 292 L CA -0.641 54.151 54.840 -0.080 0.000 0.803 292 L CB 1.509 43.542 42.059 -0.043 0.000 1.174 292 L HN 0.717 nan 8.230 nan 0.000 0.443 293 A N 3.275 126.048 122.820 -0.079 0.000 2.498 293 A HA 0.869 5.190 4.320 0.002 0.000 0.298 293 A C -0.911 176.634 177.584 -0.064 0.000 1.075 293 A CA -0.548 51.457 52.037 -0.054 0.000 0.714 293 A CB 1.935 20.911 19.000 -0.040 0.000 1.299 293 A HN 0.717 nan 8.150 nan 0.000 0.407 294 I N -1.958 118.586 120.570 -0.043 0.000 2.957 294 I HA 0.716 4.887 4.170 0.002 0.000 0.310 294 I C -0.774 175.328 176.117 -0.025 0.000 1.063 294 I CA -0.995 60.278 61.300 -0.044 0.000 1.033 294 I CB 2.294 40.272 38.000 -0.038 0.000 1.230 294 I HN 0.464 nan 8.210 nan 0.000 0.447 295 K N 2.974 123.353 120.400 -0.034 0.000 2.244 295 K HA 0.647 4.968 4.320 0.002 0.000 0.260 295 K C -1.398 175.205 176.600 0.005 0.000 0.951 295 K CA -0.837 55.434 56.287 -0.028 0.000 0.826 295 K CB 2.623 35.084 32.500 -0.065 0.000 1.108 295 K HN 0.440 nan 8.250 nan 0.000 0.433 296 V N 1.940 121.866 119.914 0.020 0.000 2.384 296 V HA 0.146 4.267 4.120 0.002 0.000 0.287 296 V C 0.222 176.277 176.094 -0.065 0.000 1.020 296 V CA -0.652 61.685 62.300 0.062 0.000 0.850 296 V CB 1.582 33.462 31.823 0.096 0.000 0.987 296 V HN 0.811 nan 8.190 nan 0.000 0.436 297 S N 3.595 119.338 115.700 0.073 0.000 2.576 297 S HA 0.446 4.917 4.470 0.002 0.000 0.276 297 S C 0.610 175.131 174.600 -0.132 0.000 1.339 297 S CA 0.030 58.228 58.200 -0.003 0.000 1.039 297 S CB 0.830 64.166 63.200 0.228 0.000 0.902 297 S HN 1.068 nan 8.310 nan 0.000 0.516 298 G N 4.224 112.834 108.800 -0.317 0.000 2.571 298 G HA2 0.463 4.423 3.960 0.002 0.000 0.327 298 G HA3 0.463 4.423 3.960 0.002 0.000 0.327 298 G C -0.236 174.681 174.900 0.028 0.000 1.008 298 G CA -0.510 44.479 45.100 -0.185 0.000 1.136 298 G HN 0.680 nan 8.290 nan 0.000 0.444 299 I N 4.187 124.736 120.570 -0.034 0.000 2.257 299 I HA 0.122 4.293 4.170 0.002 0.000 0.290 299 I C 1.060 176.965 176.117 -0.354 0.000 1.137 299 I CA -0.541 60.435 61.300 -0.540 0.000 1.255 299 I CB -0.209 37.517 38.000 -0.457 0.000 1.485 299 I HN 0.743 nan 8.210 nan 0.000 0.534 300 H N 2.926 121.970 119.070 -0.043 0.000 2.544 300 H HA 0.030 4.587 4.556 0.001 0.000 0.269 300 H C 0.287 175.732 175.328 0.195 0.000 0.970 300 H CA -0.622 55.496 56.048 0.115 0.000 1.219 300 H CB -0.462 29.390 29.762 0.151 0.000 1.421 300 H HN 0.523 nan 8.280 nan 0.000 0.555 301 W N -0.170 121.029 121.300 -0.169 0.000 2.238 301 W HA 0.314 4.975 4.660 0.001 0.000 0.321 301 W C -0.523 175.888 176.519 -0.181 0.000 1.293 301 W CA -1.309 55.858 57.345 -0.295 0.000 1.204 301 W CB 0.244 29.387 29.460 -0.528 0.000 1.167 301 W HN 0.330 nan 8.180 nan 0.000 0.553 302 W N 0.440 121.789 121.300 0.082 0.000 2.303 302 W HA -0.380 4.281 4.660 0.001 0.000 0.267 302 W C 1.400 177.833 176.519 -0.145 0.000 1.054 302 W CA 0.658 57.964 57.345 -0.064 0.000 0.501 302 W CB -2.410 26.959 29.460 -0.153 0.000 2.076 302 W HN 0.702 nan 8.180 nan 0.000 1.317 303 Y N 1.435 121.699 120.300 -0.059 0.000 2.274 303 Y HA -0.126 4.424 4.550 0.002 0.000 0.290 303 Y C 2.060 177.783 175.900 -0.295 0.000 1.145 303 Y CA 2.300 60.300 58.100 -0.167 0.000 1.203 303 Y CB -0.072 38.418 38.460 0.050 0.000 0.984 303 Y HN -0.034 nan 8.280 nan 0.000 0.533 304 K N 0.515 120.926 120.400 0.019 0.000 2.458 304 K HA 0.122 4.443 4.320 0.002 0.000 0.194 304 K C -0.195 176.383 176.600 -0.036 0.000 1.024 304 K CA 0.367 56.657 56.287 0.006 0.000 1.108 304 K CB 0.097 32.643 32.500 0.078 0.000 0.846 304 K HN 0.172 nan 8.250 nan 0.000 0.518 305 V N -1.817 118.047 119.914 -0.084 0.000 3.019 305 V HA 0.198 4.319 4.120 0.002 0.000 0.317 305 V C 1.097 177.139 176.094 -0.086 0.000 1.094 305 V CA -0.908 61.385 62.300 -0.012 0.000 1.000 305 V CB 1.868 33.760 31.823 0.114 0.000 1.060 305 V HN 0.220 nan 8.190 nan 0.000 0.443 306 E N 1.696 121.928 120.200 0.054 0.000 2.274 306 E HA -0.185 4.165 4.350 0.002 0.000 0.194 306 E C 1.160 177.927 176.600 0.279 0.000 0.996 306 E CA 1.493 57.997 56.400 0.174 0.000 0.840 306 E CB -0.342 29.473 29.700 0.191 0.000 0.772 306 E HN 0.882 nan 8.360 nan 0.000 0.491 307 N N 0.818 119.575 118.700 0.096 0.000 2.446 307 N HA -0.159 4.582 4.740 0.002 0.000 0.179 307 N C -0.119 175.422 175.510 0.052 0.000 1.054 307 N CA 0.490 53.467 53.050 -0.122 0.000 0.905 307 N CB -0.547 37.683 38.487 -0.429 0.000 0.973 307 N HN 0.228 nan 8.380 nan 0.000 0.448 308 H N 0.030 119.080 119.070 -0.034 0.000 2.557 308 H HA -0.156 4.401 4.556 0.001 0.000 0.319 308 H C 1.256 176.535 175.328 -0.082 0.000 1.102 308 H CA 0.423 56.477 56.048 0.009 0.000 1.126 308 H CB -1.138 28.651 29.762 0.045 0.000 1.498 308 H HN 0.548 nan 8.280 nan 0.000 0.411 309 A N 0.514 123.171 122.820 -0.271 0.000 1.933 309 A HA 0.038 4.359 4.320 0.002 0.000 0.218 309 A C 2.480 179.780 177.584 -0.474 0.000 1.175 309 A CA 1.594 53.140 52.037 -0.817 0.000 0.628 309 A CB -0.362 17.663 19.000 -1.626 0.000 0.814 309 A HN 0.597 nan 8.150 nan 0.000 0.444 310 A N -0.275 122.409 122.820 -0.227 0.000 1.929 310 A HA -0.088 4.233 4.320 0.002 0.000 0.216 310 A C 1.866 179.348 177.584 -0.170 0.000 1.176 310 A CA 1.467 53.376 52.037 -0.213 0.000 0.628 310 A CB -0.429 18.317 19.000 -0.422 0.000 0.816 310 A HN 0.617 nan 8.150 nan 0.000 0.444 311 E N -0.409 119.768 120.200 -0.038 0.000 2.058 311 E HA -0.202 4.149 4.350 0.002 0.000 0.194 311 E C 1.809 178.520 176.600 0.184 0.000 0.997 311 E CA 1.298 57.795 56.400 0.162 0.000 0.801 311 E CB -0.281 29.618 29.700 0.331 0.000 0.746 311 E HN 0.435 nan 8.360 nan 0.000 0.450 312 L N 0.705 122.053 121.223 0.210 0.000 2.012 312 L HA -0.200 4.141 4.340 0.002 0.000 0.210 312 L C 2.748 179.828 176.870 0.351 0.000 1.073 312 L CA 2.219 57.268 54.840 0.348 0.000 0.748 312 L CB -1.155 41.212 42.059 0.513 0.000 0.891 312 L HN 0.312 nan 8.230 nan 0.000 0.431 313 T N -3.830 110.752 114.554 0.047 0.000 2.915 313 T HA -0.062 4.289 4.350 0.002 0.000 0.269 313 T C 1.810 176.610 174.700 0.166 0.000 1.071 313 T CA 0.779 62.794 62.100 -0.142 0.000 1.132 313 T CB -0.474 68.105 68.868 -0.483 0.000 0.878 313 T HN 0.238 nan 8.240 nan 0.000 0.479 314 A N 1.064 123.937 122.820 0.089 0.000 2.119 314 A HA 0.508 4.829 4.320 0.002 0.000 0.217 314 A C 2.136 179.656 177.584 -0.106 0.000 1.153 314 A CA 0.939 52.969 52.037 -0.012 0.000 0.692 314 A CB -1.078 17.851 19.000 -0.118 0.000 0.799 314 A HN 1.438 nan 8.150 nan 0.000 0.458 315 G N -3.037 105.804 108.800 0.068 0.000 2.163 315 G HA2 -0.201 3.760 3.960 0.002 0.000 0.213 315 G HA3 -0.201 3.760 3.960 0.002 0.000 0.213 315 G C -0.284 174.589 174.900 -0.044 0.000 0.991 315 G CA 0.055 45.156 45.100 0.001 0.000 0.653 315 G HN 0.363 nan 8.290 nan 0.000 0.518 316 Y N 0.731 121.111 120.300 0.134 0.000 2.518 316 Y HA 0.445 4.996 4.550 0.001 0.000 0.344 316 Y C 0.534 176.468 175.900 0.057 0.000 0.982 316 Y CA -2.033 56.062 58.100 -0.007 0.000 1.234 316 Y CB 0.255 38.690 38.460 -0.040 0.000 1.114 316 Y HN 0.303 nan 8.280 nan 0.000 0.515 317 Y N 4.548 124.870 120.300 0.036 0.000 2.667 317 Y HA 0.207 4.758 4.550 0.002 0.000 0.340 317 Y C -0.259 175.597 175.900 -0.072 0.000 1.303 317 Y CA -0.570 57.555 58.100 0.041 0.000 1.769 317 Y CB -0.127 38.365 38.460 0.053 0.000 1.804 317 Y HN 0.592 nan 8.280 nan 0.000 0.451 318 N N 4.671 123.376 118.700 0.009 0.000 2.417 318 N HA 0.470 5.211 4.740 0.002 0.000 0.274 318 N C -1.646 173.604 175.510 -0.433 0.000 0.987 318 N CA -0.268 52.633 53.050 -0.249 0.000 0.912 318 N CB 1.024 39.362 38.487 -0.249 0.000 1.177 318 N HN 0.565 nan 8.380 nan 0.000 0.490 319 L N 1.894 122.830 121.223 -0.478 0.000 2.230 319 L HA 0.510 4.851 4.340 0.002 0.000 0.255 319 L C 1.001 177.635 176.870 -0.393 0.000 1.039 319 L CA -1.063 53.496 54.840 -0.467 0.000 0.846 319 L CB 1.137 43.142 42.059 -0.091 0.000 1.419 319 L HN 0.431 nan 8.230 nan 0.000 0.435 320 N N 0.727 119.362 118.700 -0.107 0.000 2.364 320 N HA -0.129 4.612 4.740 0.002 0.000 0.183 320 N C 0.301 175.783 175.510 -0.047 0.000 1.022 320 N CA 1.054 54.093 53.050 -0.019 0.000 0.883 320 N CB -0.234 38.295 38.487 0.071 0.000 0.965 320 N HN 0.610 nan 8.380 nan 0.000 0.438 321 D N -1.433 118.929 120.400 -0.063 0.000 2.571 321 D HA 0.119 4.760 4.640 0.002 0.000 0.239 321 D C -0.076 176.161 176.300 -0.106 0.000 1.267 321 D CA -0.246 53.717 54.000 -0.062 0.000 0.823 321 D CB 0.176 40.954 40.800 -0.036 0.000 1.056 321 D HN -0.016 nan 8.370 nan 0.000 0.494 322 R N 0.791 121.195 120.500 -0.161 0.000 2.518 322 R HA 0.162 4.503 4.340 0.002 0.000 0.287 322 R C -1.792 174.375 176.300 -0.222 0.000 1.135 322 R CA -0.484 55.484 56.100 -0.220 0.000 0.967 322 R CB 1.184 31.266 30.300 -0.362 0.000 1.212 322 R HN -0.142 nan 8.270 nan 0.000 0.422 323 D N 3.080 123.386 120.400 -0.157 0.000 2.352 323 D HA 0.131 4.772 4.640 0.002 0.000 0.245 323 D C 0.767 176.963 176.300 -0.174 0.000 1.224 323 D CA 0.309 54.238 54.000 -0.118 0.000 0.879 323 D CB 1.423 42.194 40.800 -0.048 0.000 1.057 323 D HN 0.810 nan 8.370 nan 0.000 0.491 324 G N 2.665 111.291 108.800 -0.291 0.000 2.985 324 G HA2 -0.149 3.812 3.960 0.002 0.000 0.209 324 G HA3 -0.149 3.812 3.960 0.002 0.000 0.209 324 G C 0.640 175.241 174.900 -0.498 0.000 1.165 324 G CA 0.306 45.175 45.100 -0.385 0.000 0.776 324 G HN 0.467 nan 8.290 nan 0.000 0.541 325 Y N -0.811 119.461 120.300 -0.046 0.000 2.559 325 Y HA 0.302 4.853 4.550 0.001 0.000 0.279 325 Y C 2.594 178.455 175.900 -0.065 0.000 1.117 325 Y CA -0.134 57.914 58.100 -0.085 0.000 1.263 325 Y CB -0.046 38.322 38.460 -0.154 0.000 1.230 325 Y HN 0.033 nan 8.280 nan 0.000 0.528 326 R N 0.626 121.165 120.500 0.066 0.000 2.120 326 R HA -0.102 4.239 4.340 0.002 0.000 0.234 326 R C -1.053 175.258 176.300 0.018 0.000 1.123 326 R CA 1.364 57.485 56.100 0.035 0.000 0.975 326 R CB -1.042 29.273 30.300 0.025 0.000 0.866 326 R HN 0.224 nan 8.270 nan 0.000 0.446 327 P HA -0.132 nan 4.420 nan 0.000 0.217 327 P C 0.934 178.246 177.300 0.019 0.000 1.150 327 P CA 1.260 64.363 63.100 0.004 0.000 0.832 327 P CB 0.013 31.707 31.700 -0.010 0.000 0.787 328 I N -0.606 119.984 120.570 0.032 0.000 2.179 328 I HA -0.249 3.922 4.170 0.002 0.000 0.242 328 I C 2.351 178.491 176.117 0.039 0.000 1.088 328 I CA 1.500 62.829 61.300 0.049 0.000 1.357 328 I CB -0.932 37.115 38.000 0.078 0.000 1.051 328 I HN -0.086 nan 8.210 nan 0.000 0.409 329 A N 0.840 123.679 122.820 0.032 0.000 1.908 329 A HA -0.264 4.057 4.320 0.002 0.000 0.218 329 A C 2.447 180.042 177.584 0.018 0.000 1.181 329 A CA 1.959 54.007 52.037 0.018 0.000 0.627 329 A CB -0.691 18.315 19.000 0.009 0.000 0.818 329 A HN 0.368 nan 8.150 nan 0.000 0.445 330 R N -1.141 119.369 120.500 0.017 0.000 2.081 330 R HA -0.122 4.219 4.340 0.002 0.000 0.235 330 R C 2.256 178.555 176.300 -0.002 0.000 1.131 330 R CA 1.652 57.757 56.100 0.007 0.000 0.960 330 R CB -0.302 30.002 30.300 0.007 0.000 0.856 330 R HN 0.513 nan 8.270 nan 0.000 0.436 331 M N 0.837 120.446 119.600 0.016 0.000 2.108 331 M HA -0.172 4.308 4.480 0.002 0.000 0.261 331 M C 1.783 178.124 176.300 0.070 0.000 1.066 331 M CA 1.717 57.038 55.300 0.035 0.000 1.107 331 M CB -0.379 32.254 32.600 0.055 0.000 1.356 331 M HN 0.304 nan 8.290 nan 0.000 0.406 332 L N -0.589 120.672 121.223 0.062 0.000 2.201 332 L HA -0.158 4.182 4.340 0.002 0.000 0.212 332 L C 2.630 179.500 176.870 -0.000 0.000 1.105 332 L CA 1.126 56.011 54.840 0.076 0.000 0.775 332 L CB -0.785 41.295 42.059 0.036 0.000 0.913 332 L HN 0.388 nan 8.230 nan 0.000 0.440 333 S N 0.879 116.551 115.700 -0.046 0.000 2.370 333 S HA -0.224 4.247 4.470 0.002 0.000 0.226 333 S C 2.175 176.614 174.600 -0.268 0.000 1.033 333 S CA 1.569 59.711 58.200 -0.096 0.000 1.011 333 S CB -0.149 63.020 63.200 -0.051 0.000 0.852 333 S HN 0.543 nan 8.310 nan 0.000 0.457 334 R N -0.532 119.773 120.500 -0.324 0.000 2.189 334 R HA -0.025 4.316 4.340 0.002 0.000 0.223 334 R C 1.359 177.191 176.300 -0.781 0.000 1.092 334 R CA 1.600 57.393 56.100 -0.512 0.000 0.989 334 R CB -0.771 29.261 30.300 -0.446 0.000 0.876 334 R HN 0.523 nan 8.270 nan 0.000 0.457 335 H N 0.326 119.173 119.070 -0.372 0.000 2.539 335 H HA 0.081 4.638 4.556 0.002 0.000 0.269 335 H C -0.270 174.906 175.328 -0.253 0.000 0.980 335 H CA 0.470 56.358 56.048 -0.267 0.000 1.152 335 H CB -0.062 29.637 29.762 -0.105 0.000 1.407 335 H HN 0.493 nan 8.280 nan 0.000 0.564 336 H N -0.813 118.284 119.070 0.045 0.000 2.741 336 H HA -0.111 4.446 4.556 0.001 0.000 0.305 336 H C 0.353 175.673 175.328 -0.014 0.000 1.169 336 H CA 0.285 56.333 56.048 -0.000 0.000 1.144 336 H CB -1.493 28.263 29.762 -0.011 0.000 1.397 336 H HN 0.494 nan 8.280 nan 0.000 0.409 337 A N 0.314 123.157 122.820 0.039 0.000 2.294 337 A HA 0.693 5.014 4.320 0.002 0.000 0.330 337 A C 0.374 177.940 177.584 -0.031 0.000 1.133 337 A CA -0.691 51.353 52.037 0.011 0.000 0.836 337 A CB 0.970 19.983 19.000 0.021 0.000 1.190 337 A HN 0.301 nan 8.150 nan 0.000 0.492 338 I N 0.978 121.521 120.570 -0.045 0.000 2.395 338 I HA 0.209 4.380 4.170 0.002 0.000 0.289 338 I C -0.107 176.008 176.117 -0.003 0.000 1.023 338 I CA -0.080 61.196 61.300 -0.039 0.000 1.350 338 I CB 1.236 39.228 38.000 -0.012 0.000 1.409 338 I HN 0.544 nan 8.210 nan 0.000 0.507 339 L N 7.521 128.748 121.223 0.007 0.000 2.268 339 L HA 0.296 4.637 4.340 0.002 0.000 0.289 339 L C 0.041 176.945 176.870 0.058 0.000 1.064 339 L CA -0.051 54.801 54.840 0.021 0.000 0.824 339 L CB 0.120 42.176 42.059 -0.004 0.000 1.202 339 L HN 0.670 nan 8.230 nan 0.000 0.433 340 N N 4.561 123.300 118.700 0.064 0.000 2.462 340 N HA 0.149 4.890 4.740 0.002 0.000 0.242 340 N C -1.187 174.384 175.510 0.103 0.000 1.010 340 N CA -0.638 52.465 53.050 0.088 0.000 0.939 340 N CB 0.598 39.115 38.487 0.050 0.000 1.127 340 N HN 0.421 nan 8.380 nan 0.000 0.509 341 F N 5.147 125.079 119.950 -0.030 0.000 2.404 341 F HA 0.210 4.738 4.527 0.002 0.000 0.358 341 F C 0.843 176.628 175.800 -0.026 0.000 1.120 341 F CA -0.802 57.159 58.000 -0.066 0.000 1.144 341 F CB 1.056 39.983 39.000 -0.122 0.000 1.133 341 F HN 0.326 nan 8.300 nan 0.000 0.495 342 V N 3.323 122.870 119.914 -0.611 0.000 3.331 342 V HA 0.221 4.342 4.120 0.002 0.000 0.332 342 V C -0.020 175.861 176.094 -0.354 0.000 1.341 342 V CA -0.151 61.946 62.300 -0.339 0.000 1.218 342 V CB -0.509 31.190 31.823 -0.208 0.000 1.152 342 V HN 0.798 nan 8.190 nan 0.000 0.445 343 C N 0.793 119.769 119.300 -0.540 0.000 3.002 343 C HA 0.661 5.122 4.460 0.002 0.000 0.248 343 C C 0.570 175.556 174.990 -0.008 0.000 1.153 343 C CA -0.352 58.528 59.018 -0.231 0.000 1.502 343 C CB 0.174 27.802 27.740 -0.187 0.000 1.805 343 C HN 0.651 nan 8.230 nan 0.000 0.450 344 L N 3.067 124.312 121.223 0.037 0.000 2.556 344 L HA 0.331 4.672 4.340 0.002 0.000 0.226 344 L C 2.355 179.270 176.870 0.075 0.000 1.089 344 L CA 1.342 56.260 54.840 0.130 0.000 0.864 344 L CB -0.077 42.080 42.059 0.163 0.000 1.067 344 L HN 0.742 nan 8.230 nan 0.000 0.477 345 E N -0.713 119.488 120.200 0.001 0.000 2.472 345 E HA 0.017 4.368 4.350 0.002 0.000 0.196 345 E C 0.441 177.002 176.600 -0.064 0.000 1.033 345 E CA 0.096 56.475 56.400 -0.035 0.000 0.886 345 E CB -0.103 29.535 29.700 -0.103 0.000 0.944 345 E HN 0.384 nan 8.360 nan 0.000 0.492 346 M N 1.354 120.906 119.600 -0.081 0.000 2.288 346 M HA 0.356 4.837 4.480 0.002 0.000 0.334 346 M C 0.341 176.581 176.300 -0.099 0.000 1.150 346 M CA -0.171 55.052 55.300 -0.128 0.000 1.118 346 M CB 1.302 33.770 32.600 -0.220 0.000 1.501 346 M HN -0.234 nan 8.290 nan 0.000 0.462 347 R N 0.622 121.062 120.500 -0.100 0.000 2.711 347 R HA 0.236 4.577 4.340 0.002 0.000 0.284 347 R C -0.144 176.102 176.300 -0.089 0.000 0.968 347 R CA -0.922 55.133 56.100 -0.075 0.000 0.924 347 R CB 1.298 31.571 30.300 -0.045 0.000 1.162 347 R HN 0.619 nan 8.270 nan 0.000 0.465 348 D N 0.426 120.784 120.400 -0.070 0.000 2.149 348 D HA -0.169 4.472 4.640 0.002 0.000 0.198 348 D C 1.684 177.960 176.300 -0.039 0.000 0.990 348 D CA 1.913 55.880 54.000 -0.055 0.000 0.839 348 D CB -0.059 40.721 40.800 -0.034 0.000 0.948 348 D HN 0.533 nan 8.370 nan 0.000 0.460 349 S N 0.048 115.727 115.700 -0.034 0.000 2.507 349 S HA -0.104 4.367 4.470 0.002 0.000 0.235 349 S C 1.521 176.100 174.600 -0.035 0.000 0.988 349 S CA 0.548 58.733 58.200 -0.026 0.000 0.944 349 S CB -0.290 62.898 63.200 -0.019 0.000 0.762 349 S HN 0.296 nan 8.310 nan 0.000 0.526 350 E N 0.590 120.757 120.200 -0.055 0.000 2.427 350 E HA 0.089 4.440 4.350 0.002 0.000 0.196 350 E C 0.248 176.809 176.600 -0.064 0.000 1.028 350 E CA 0.338 56.696 56.400 -0.069 0.000 0.864 350 E CB 0.130 29.770 29.700 -0.100 0.000 0.813 350 E HN 0.532 nan 8.360 nan 0.000 0.514 351 Q N 1.018 120.795 119.800 -0.038 0.000 2.266 351 Q HA 0.306 4.647 4.340 0.002 0.000 0.261 351 Q C -2.327 173.691 176.000 0.029 0.000 0.985 351 Q CA -2.385 53.428 55.803 0.015 0.000 0.873 351 Q CB 1.041 29.822 28.738 0.071 0.000 1.306 351 Q HN -0.002 nan 8.270 nan 0.000 0.447 352 P HA 0.010 nan 4.420 nan 0.000 0.271 352 P C 0.598 177.890 177.300 -0.014 0.000 1.216 352 P CA 0.093 63.204 63.100 0.018 0.000 0.776 352 P CB 0.648 32.363 31.700 0.026 0.000 0.881 353 S N 1.606 117.293 115.700 -0.022 0.000 2.383 353 S HA -0.245 4.226 4.470 0.002 0.000 0.229 353 S C 1.243 175.804 174.600 -0.065 0.000 1.030 353 S CA 1.625 59.807 58.200 -0.029 0.000 1.002 353 S CB -1.115 62.078 63.200 -0.012 0.000 0.829 353 S HN 0.606 nan 8.310 nan 0.000 0.467 354 D N 2.071 122.425 120.400 -0.078 0.000 2.371 354 D HA 0.169 4.810 4.640 0.002 0.000 0.221 354 D C 1.509 177.621 176.300 -0.314 0.000 0.986 354 D CA 0.836 54.774 54.000 -0.103 0.000 0.899 354 D CB -0.400 40.373 40.800 -0.045 0.000 0.902 354 D HN 0.576 nan 8.370 nan 0.000 0.530 355 A N 0.331 122.921 122.820 -0.383 0.000 2.218 355 A HA 0.046 4.367 4.320 0.002 0.000 0.209 355 A C 0.778 177.895 177.584 -0.779 0.000 1.168 355 A CA -0.116 51.483 52.037 -0.730 0.000 0.804 355 A CB -0.279 18.452 19.000 -0.448 0.000 0.834 355 A HN 0.014 nan 8.150 nan 0.000 0.482 356 K N 0.478 120.633 120.400 -0.408 0.000 3.156 356 K HA -0.124 4.197 4.320 0.002 0.000 0.266 356 K C -0.408 176.136 176.600 -0.093 0.000 0.966 356 K CA 0.808 56.972 56.287 -0.205 0.000 0.719 356 K CB -2.290 30.137 32.500 -0.122 0.000 1.333 356 K HN 0.411 nan 8.250 nan 0.000 0.468 357 S N -0.432 115.262 115.700 -0.010 0.000 2.457 357 S HA 0.532 5.003 4.470 0.002 0.000 0.289 357 S C 0.844 175.517 174.600 0.120 0.000 1.163 357 S CA -0.027 58.264 58.200 0.152 0.000 1.078 357 S CB 1.566 64.930 63.200 0.273 0.000 0.987 357 S HN 0.451 nan 8.310 nan 0.000 0.482 358 G N 4.167 113.045 108.800 0.130 0.000 4.959 358 G HA2 0.295 4.256 3.960 0.002 0.000 0.297 358 G HA3 0.295 4.256 3.960 0.002 0.000 0.297 358 G C -1.819 172.952 174.900 -0.215 0.000 1.351 358 G CA -0.982 44.108 45.100 -0.017 0.000 1.016 358 G HN 0.480 nan 8.290 nan 0.000 0.592 359 P HA -0.183 nan 4.420 nan 0.000 0.217 359 P C 1.493 178.666 177.300 -0.212 0.000 1.150 359 P CA 1.049 64.049 63.100 -0.166 0.000 0.832 359 P CB 0.478 32.028 31.700 -0.251 0.000 0.787 360 Q N 0.102 119.783 119.800 -0.197 0.000 2.050 360 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 360 Q C 2.194 177.988 176.000 -0.344 0.000 0.980 360 Q CA 1.602 57.273 55.803 -0.218 0.000 0.840 360 Q CB -0.436 28.210 28.738 -0.153 0.000 0.898 360 Q HN 0.314 nan 8.270 nan 0.000 0.424 361 E N 0.576 120.579 120.200 -0.328 0.000 2.107 361 E HA -0.155 4.196 4.350 0.002 0.000 0.191 361 E C 1.723 178.033 176.600 -0.482 0.000 0.982 361 E CA 0.511 56.715 56.400 -0.328 0.000 0.809 361 E CB -0.123 29.522 29.700 -0.091 0.000 0.756 361 E HN 0.146 nan 8.360 nan 0.000 0.459 362 L N 0.254 121.014 121.223 -0.772 0.000 2.017 362 L HA -0.154 4.187 4.340 0.002 0.000 0.208 362 L C 2.049 178.536 176.870 -0.639 0.000 1.073 362 L CA 1.457 55.841 54.840 -0.760 0.000 0.745 362 L CB -0.536 41.096 42.059 -0.712 0.000 0.894 362 L HN 0.014 nan 8.230 nan 0.000 0.432 363 V N -0.027 119.569 119.914 -0.529 0.000 2.282 363 V HA -0.391 3.729 4.120 0.002 0.000 0.249 363 V C 2.658 178.404 176.094 -0.580 0.000 1.057 363 V CA 2.259 64.228 62.300 -0.552 0.000 1.032 363 V CB -0.800 30.894 31.823 -0.215 0.000 0.645 363 V HN 0.721 nan 8.190 nan 0.000 0.447 364 Q N -0.463 118.918 119.800 -0.699 0.000 2.096 364 Q HA -0.307 4.034 4.340 0.002 0.000 0.204 364 Q C 2.372 178.098 176.000 -0.456 0.000 0.982 364 Q CA 2.272 57.506 55.803 -0.948 0.000 0.850 364 Q CB -0.176 27.900 28.738 -1.104 0.000 0.901 364 Q HN 0.758 nan 8.270 nan 0.000 0.422 365 Q N -0.408 119.181 119.800 -0.352 0.000 2.050 365 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 365 Q C 2.058 177.907 176.000 -0.253 0.000 0.980 365 Q CA 1.823 57.513 55.803 -0.188 0.000 0.840 365 Q CB 0.105 28.814 28.738 -0.048 0.000 0.898 365 Q HN 0.360 nan 8.270 nan 0.000 0.424 366 V N 0.792 120.404 119.914 -0.502 0.000 2.307 366 V HA -0.249 3.872 4.120 0.002 0.000 0.245 366 V C 2.298 178.107 176.094 -0.476 0.000 1.045 366 V CA 1.197 63.148 62.300 -0.582 0.000 1.024 366 V CB -0.487 30.661 31.823 -1.126 0.000 0.651 366 V HN 0.305 nan 8.190 nan 0.000 0.449 367 L N 0.042 120.942 121.223 -0.540 0.000 2.046 367 L HA -0.123 4.218 4.340 0.002 0.000 0.208 367 L C 2.633 179.074 176.870 -0.716 0.000 1.077 367 L CA 1.911 56.296 54.840 -0.758 0.000 0.747 367 L CB -1.095 40.538 42.059 -0.710 0.000 0.896 367 L HN 0.245 nan 8.230 nan 0.000 0.432 368 S N -0.461 115.160 115.700 -0.132 0.000 2.368 368 S HA -0.147 4.324 4.470 0.002 0.000 0.225 368 S C 2.056 176.799 174.600 0.238 0.000 1.030 368 S CA 1.187 59.601 58.200 0.356 0.000 0.999 368 S CB -0.803 62.645 63.200 0.413 0.000 0.844 368 S HN 0.604 nan 8.310 nan 0.000 0.459 369 G N 1.146 109.964 108.800 0.030 0.000 2.418 369 G HA2 -0.057 3.903 3.960 0.002 0.000 0.217 369 G HA3 -0.057 3.903 3.960 0.002 0.000 0.217 369 G C 1.433 176.350 174.900 0.028 0.000 1.158 369 G CA 0.943 46.067 45.100 0.039 0.000 0.771 369 G HN 0.560 nan 8.290 nan 0.000 0.545 370 G N 0.052 108.790 108.800 -0.103 0.000 2.421 370 G HA2 -0.187 3.774 3.960 0.002 0.000 0.216 370 G HA3 -0.187 3.774 3.960 0.002 0.000 0.216 370 G C 1.588 176.526 174.900 0.064 0.000 1.171 370 G CA 0.929 45.970 45.100 -0.098 0.000 0.775 370 G HN 0.386 nan 8.290 nan 0.000 0.543 371 W N 0.747 122.109 121.300 0.104 0.000 2.388 371 W HA 0.066 4.727 4.660 0.002 0.000 0.294 371 W C 2.617 179.249 176.519 0.189 0.000 1.212 371 W CA 0.700 58.094 57.345 0.083 0.000 1.271 371 W CB -0.799 28.610 29.460 -0.085 0.000 1.126 371 W HN 0.194 nan 8.180 nan 0.000 0.535 372 R N 1.273 122.060 120.500 0.479 0.000 2.096 372 R HA -0.146 4.195 4.340 0.002 0.000 0.235 372 R C 1.530 177.947 176.300 0.194 0.000 1.127 372 R CA 1.581 57.875 56.100 0.322 0.000 0.968 372 R CB -0.579 29.854 30.300 0.222 0.000 0.861 372 R HN -0.089 nan 8.270 nan 0.000 0.440 373 E N 0.500 120.793 120.200 0.155 0.000 2.476 373 E HA -0.015 4.336 4.350 0.002 0.000 0.191 373 E C -0.319 176.340 176.600 0.098 0.000 1.064 373 E CA 0.346 56.805 56.400 0.099 0.000 0.866 373 E CB -0.121 29.617 29.700 0.063 0.000 0.952 373 E HN 0.283 nan 8.360 nan 0.000 0.492 374 D N 0.691 121.176 120.400 0.141 0.000 2.699 374 D HA -0.191 4.450 4.640 0.002 0.000 0.239 374 D C -0.407 175.950 176.300 0.094 0.000 1.136 374 D CA 0.505 54.579 54.000 0.124 0.000 0.668 374 D CB -1.522 39.330 40.800 0.088 0.000 1.060 374 D HN 0.435 nan 8.370 nan 0.000 0.429 375 I N -3.333 117.301 120.570 0.107 0.000 2.910 375 I HA 0.622 4.793 4.170 0.002 0.000 0.310 375 I C 0.271 176.437 176.117 0.081 0.000 1.043 375 I CA -1.326 60.007 61.300 0.054 0.000 1.053 375 I CB 1.583 39.595 38.000 0.020 0.000 1.242 375 I HN -0.201 nan 8.210 nan 0.000 0.452 376 R N 2.174 122.654 120.500 -0.034 0.000 2.441 376 R HA 0.630 4.971 4.340 0.002 0.000 0.284 376 R C -1.158 175.164 176.300 0.035 0.000 1.070 376 R CA -0.626 55.442 56.100 -0.053 0.000 1.047 376 R CB 1.512 31.514 30.300 -0.497 0.000 1.016 376 R HN 0.498 nan 8.270 nan 0.000 0.477 377 V N 2.026 122.043 119.914 0.171 0.000 2.531 377 V HA 0.633 4.754 4.120 0.002 0.000 0.301 377 V C -0.210 176.029 176.094 0.241 0.000 1.034 377 V CA -0.681 61.678 62.300 0.098 0.000 0.865 377 V CB 1.540 33.263 31.823 -0.166 0.000 0.995 377 V HN 0.981 nan 8.190 nan 0.000 0.424 378 A N 3.238 126.186 122.820 0.213 0.000 2.414 378 A HA 1.093 5.414 4.320 0.002 0.000 0.278 378 A C 0.093 177.805 177.584 0.214 0.000 1.228 378 A CA -0.185 52.010 52.037 0.263 0.000 0.857 378 A CB 2.022 21.192 19.000 0.282 0.000 1.389 378 A HN 1.421 nan 8.150 nan 0.000 0.452 379 G N -1.263 107.669 108.800 0.220 0.000 2.550 379 G HA2 0.595 4.556 3.960 0.002 0.000 0.293 379 G HA3 0.595 4.556 3.960 0.002 0.000 0.293 379 G C -1.822 173.178 174.900 0.166 0.000 1.402 379 G CA -0.542 44.673 45.100 0.191 0.000 0.784 379 G HN 0.716 nan 8.290 nan 0.000 0.482 380 E N -0.021 120.242 120.200 0.106 0.000 2.383 380 E HA 0.275 4.626 4.350 0.002 0.000 0.275 380 E C -0.799 175.816 176.600 0.025 0.000 0.918 380 E CA -1.092 55.353 56.400 0.075 0.000 0.764 380 E CB 2.199 31.909 29.700 0.017 0.000 1.252 380 E HN 0.643 nan 8.360 nan 0.000 0.449 381 N N 0.754 119.451 118.700 -0.006 0.000 2.530 381 N HA 0.114 4.854 4.740 0.002 0.000 0.273 381 N C 0.221 175.660 175.510 -0.120 0.000 1.173 381 N CA 0.102 53.103 53.050 -0.083 0.000 0.967 381 N CB 1.597 39.990 38.487 -0.157 0.000 1.109 381 N HN 0.536 nan 8.380 nan 0.000 0.453 382 A N 2.670 125.422 122.820 -0.114 0.000 1.898 382 A HA 0.132 4.453 4.320 0.002 0.000 0.214 382 A C 1.059 178.576 177.584 -0.112 0.000 1.183 382 A CA 0.608 52.588 52.037 -0.095 0.000 0.622 382 A CB -0.126 18.841 19.000 -0.054 0.000 0.824 382 A HN 0.669 nan 8.150 nan 0.000 0.444 383 L N -0.706 120.425 121.223 -0.154 0.000 2.333 383 L HA 0.408 4.749 4.340 0.002 0.000 0.269 383 L C -2.701 174.017 176.870 -0.254 0.000 1.010 383 L CA -2.546 52.191 54.840 -0.173 0.000 0.818 383 L CB 1.757 43.719 42.059 -0.161 0.000 1.306 383 L HN -0.088 nan 8.230 nan 0.000 0.430 384 P HA 0.123 nan 4.420 nan 0.000 0.264 384 P C -1.129 175.893 177.300 -0.462 0.000 1.193 384 P CA 0.044 62.906 63.100 -0.397 0.000 0.763 384 P CB 0.431 31.979 31.700 -0.253 0.000 0.810 385 R N 2.900 123.013 120.500 -0.645 0.000 2.584 385 R HA 0.274 4.615 4.340 0.002 0.000 0.276 385 R C -0.655 175.245 176.300 -0.667 0.000 1.046 385 R CA -0.494 55.280 56.100 -0.543 0.000 0.906 385 R CB 1.274 31.325 30.300 -0.416 0.000 1.215 385 R HN 0.470 nan 8.270 nan 0.000 0.449 386 Y N -0.303 119.940 120.300 -0.094 0.000 2.527 386 Y HA 0.117 4.667 4.550 0.001 0.000 0.247 386 Y C 0.556 176.444 175.900 -0.020 0.000 1.138 386 Y CA -0.662 57.450 58.100 0.021 0.000 1.228 386 Y CB 0.787 39.308 38.460 0.102 0.000 1.252 386 Y HN 0.449 nan 8.280 nan 0.000 0.531 387 D N -0.412 119.912 120.400 -0.126 0.000 2.268 387 D HA 0.370 5.011 4.640 0.002 0.000 0.249 387 D C 1.054 177.312 176.300 -0.070 0.000 1.008 387 D CA -0.080 53.901 54.000 -0.031 0.000 0.939 387 D CB 2.255 43.032 40.800 -0.037 0.000 1.170 387 D HN 0.039 nan 8.370 nan 0.000 0.468 388 A N 1.694 124.572 122.820 0.097 0.000 1.978 388 A HA -0.161 4.160 4.320 0.002 0.000 0.220 388 A C 2.087 179.706 177.584 0.058 0.000 1.170 388 A CA 1.900 54.026 52.037 0.147 0.000 0.636 388 A CB -0.973 18.095 19.000 0.112 0.000 0.810 388 A HN 0.712 nan 8.150 nan 0.000 0.448 389 T N 0.283 114.834 114.554 -0.005 0.000 2.684 389 T HA -0.067 4.284 4.350 0.002 0.000 0.267 389 T C 2.239 176.908 174.700 -0.052 0.000 1.036 389 T CA 1.716 63.804 62.100 -0.019 0.000 1.148 389 T CB -0.468 68.381 68.868 -0.032 0.000 0.863 389 T HN 0.624 nan 8.240 nan 0.000 0.436 390 A N 0.589 123.318 122.820 -0.152 0.000 1.858 390 A HA -0.085 4.236 4.320 0.002 0.000 0.216 390 A C 2.078 179.550 177.584 -0.187 0.000 1.190 390 A CA 1.481 53.380 52.037 -0.229 0.000 0.617 390 A CB -1.073 17.685 19.000 -0.403 0.000 0.827 390 A HN 0.530 nan 8.150 nan 0.000 0.443 391 Y N 0.768 120.994 120.300 -0.124 0.000 2.181 391 Y HA -0.164 4.386 4.550 0.001 0.000 0.288 391 Y C 2.443 178.361 175.900 0.029 0.000 1.146 391 Y CA 1.285 59.273 58.100 -0.186 0.000 1.164 391 Y CB -0.611 37.728 38.460 -0.201 0.000 0.982 391 Y HN 0.313 nan 8.280 nan 0.000 0.515 392 N N -0.064 118.744 118.700 0.181 0.000 2.166 392 N HA -0.175 4.566 4.740 0.002 0.000 0.186 392 N C 1.867 177.450 175.510 0.121 0.000 1.019 392 N CA 1.235 54.367 53.050 0.137 0.000 0.856 392 N CB -0.432 38.110 38.487 0.091 0.000 0.993 392 N HN 0.350 nan 8.380 nan 0.000 0.426 393 Q N 0.954 120.809 119.800 0.092 0.000 2.079 393 Q HA 0.082 4.423 4.340 0.002 0.000 0.200 393 Q C 1.946 178.033 176.000 0.146 0.000 0.974 393 Q CA 1.044 56.907 55.803 0.101 0.000 0.840 393 Q CB -0.267 28.501 28.738 0.049 0.000 0.898 393 Q HN 0.397 nan 8.270 nan 0.000 0.430 394 I N -0.320 120.343 120.570 0.156 0.000 2.179 394 I HA -0.275 3.896 4.170 0.002 0.000 0.242 394 I C 2.023 178.293 176.117 0.254 0.000 1.088 394 I CA 1.110 62.548 61.300 0.231 0.000 1.357 394 I CB -0.299 37.872 38.000 0.286 0.000 1.051 394 I HN 0.213 nan 8.210 nan 0.000 0.409 395 I N 0.060 120.784 120.570 0.256 0.000 2.226 395 I HA -0.297 3.874 4.170 0.002 0.000 0.245 395 I C 2.482 178.652 176.117 0.089 0.000 1.100 395 I CA 1.038 62.428 61.300 0.150 0.000 1.374 395 I CB -0.336 37.732 38.000 0.114 0.000 1.057 395 I HN 0.242 nan 8.210 nan 0.000 0.413 396 L N 1.241 122.527 121.223 0.106 0.000 1.989 396 L HA -0.242 4.098 4.340 0.002 0.000 0.211 396 L C 2.163 179.079 176.870 0.075 0.000 1.071 396 L CA 2.005 56.891 54.840 0.077 0.000 0.749 396 L CB -1.022 41.123 42.059 0.143 0.000 0.890 396 L HN 0.228 nan 8.230 nan 0.000 0.431 397 N N 0.023 118.856 118.700 0.221 0.000 2.223 397 N HA -0.119 4.622 4.740 0.002 0.000 0.185 397 N C 1.776 177.414 175.510 0.213 0.000 1.016 397 N CA 1.380 54.624 53.050 0.323 0.000 0.863 397 N CB -0.374 38.337 38.487 0.374 0.000 0.983 397 N HN 0.563 nan 8.380 nan 0.000 0.429 398 A N 0.642 123.555 122.820 0.155 0.000 1.969 398 A HA -0.004 4.317 4.320 0.002 0.000 0.218 398 A C 1.065 178.679 177.584 0.050 0.000 1.169 398 A CA 1.042 53.160 52.037 0.134 0.000 0.635 398 A CB 0.084 19.138 19.000 0.091 0.000 0.810 398 A HN 0.174 nan 8.150 nan 0.000 0.445 399 R N -0.838 119.632 120.500 -0.050 0.000 2.639 399 R HA 0.207 4.548 4.340 0.002 0.000 0.273 399 R C -2.474 173.669 176.300 -0.263 0.000 1.732 399 R CA -1.381 54.626 56.100 -0.155 0.000 1.586 399 R CB 1.261 31.485 30.300 -0.127 0.000 1.263 399 R HN 0.205 nan 8.270 nan 0.000 0.615 400 P HA -0.103 nan 4.420 nan 0.000 0.230 400 P C 0.349 177.351 177.300 -0.496 0.000 1.158 400 P CA 1.020 63.645 63.100 -0.792 0.000 0.769 400 P CB 0.449 31.031 31.700 -1.863 0.000 0.807 401 Q N -0.648 118.948 119.800 -0.341 0.000 2.172 401 Q HA 0.393 4.734 4.340 0.002 0.000 0.217 401 Q C 0.705 176.619 176.000 -0.144 0.000 0.832 401 Q CA 0.021 55.707 55.803 -0.196 0.000 1.010 401 Q CB 0.681 29.318 28.738 -0.168 0.000 1.133 401 Q HN 0.141 nan 8.270 nan 0.000 0.489 402 G N 0.387 109.096 108.800 -0.151 0.000 2.698 402 G HA2 -0.231 3.730 3.960 0.002 0.000 0.225 402 G HA3 -0.231 3.730 3.960 0.002 0.000 0.225 402 G C -0.487 174.350 174.900 -0.105 0.000 1.345 402 G CA -0.748 44.288 45.100 -0.106 0.000 0.871 402 G HN 0.071 nan 8.290 nan 0.000 0.540 403 V N 1.024 120.889 119.914 -0.082 0.000 2.775 403 V HA 0.352 4.473 4.120 0.002 0.000 0.299 403 V C 1.067 177.120 176.094 -0.068 0.000 1.062 403 V CA 0.162 62.417 62.300 -0.076 0.000 1.063 403 V CB 1.570 33.354 31.823 -0.065 0.000 0.994 403 V HN 0.797 nan 8.190 nan 0.000 0.483 404 N N 3.316 121.976 118.700 -0.067 0.000 2.439 404 N HA 0.164 4.905 4.740 0.002 0.000 0.249 404 N C 0.537 176.020 175.510 -0.045 0.000 1.003 404 N CA -0.582 52.434 53.050 -0.056 0.000 0.942 404 N CB 0.518 38.969 38.487 -0.060 0.000 1.115 404 N HN 0.584 nan 8.380 nan 0.000 0.505 405 N N 2.521 121.198 118.700 -0.039 0.000 2.396 405 N HA -0.035 4.706 4.740 0.002 0.000 0.180 405 N C 0.139 175.631 175.510 -0.030 0.000 1.028 405 N CA 0.768 53.798 53.050 -0.033 0.000 0.893 405 N CB 0.095 38.565 38.487 -0.029 0.000 0.967 405 N HN 0.610 nan 8.380 nan 0.000 0.440 406 N N -0.160 118.522 118.700 -0.030 0.000 2.270 406 N HA 0.201 4.942 4.740 0.002 0.000 0.198 406 N C 0.772 176.266 175.510 -0.027 0.000 1.117 406 N CA 0.278 53.312 53.050 -0.026 0.000 0.845 406 N CB 1.322 39.794 38.487 -0.024 0.000 0.980 406 N HN 0.164 nan 8.380 nan 0.000 0.486 407 G N 0.554 109.336 108.800 -0.030 0.000 2.351 407 G HA2 0.068 4.029 3.960 0.002 0.000 0.279 407 G HA3 0.068 4.029 3.960 0.002 0.000 0.279 407 G C -3.293 171.588 174.900 -0.031 0.000 1.297 407 G CA -0.845 44.239 45.100 -0.028 0.000 0.886 407 G HN -0.147 nan 8.290 nan 0.000 0.493 408 P HA 0.321 nan 4.420 nan 0.000 0.272 408 P C -2.458 174.805 177.300 -0.061 0.000 1.223 408 P CA -1.071 62.010 63.100 -0.032 0.000 0.784 408 P CB 0.090 31.778 31.700 -0.020 0.000 0.923 409 P HA 0.058 nan 4.420 nan 0.000 0.271 409 P C 0.607 177.802 177.300 -0.175 0.000 1.218 409 P CA -0.077 62.947 63.100 -0.127 0.000 0.780 409 P CB 0.918 32.532 31.700 -0.143 0.000 0.901 410 K N 2.074 122.356 120.400 -0.197 0.000 2.217 410 K HA 0.025 4.346 4.320 0.002 0.000 0.202 410 K C 0.159 176.507 176.600 -0.420 0.000 1.051 410 K CA 0.820 56.967 56.287 -0.233 0.000 0.952 410 K CB -0.014 32.373 32.500 -0.190 0.000 0.736 410 K HN 0.450 nan 8.250 nan 0.000 0.453 411 L N 1.392 122.304 121.223 -0.518 0.000 2.385 411 L HA 0.323 4.664 4.340 0.002 0.000 0.273 411 L C -0.902 175.558 176.870 -0.683 0.000 0.990 411 L CA -0.869 53.422 54.840 -0.915 0.000 0.821 411 L CB 2.066 43.446 42.059 -1.133 0.000 1.279 411 L HN 0.053 nan 8.230 nan 0.000 0.412 412 S N 2.275 117.573 115.700 -0.670 0.000 2.537 412 S HA 0.640 5.111 4.470 0.002 0.000 0.270 412 S C -0.763 173.934 174.600 0.162 0.000 1.142 412 S CA -1.059 57.027 58.200 -0.190 0.000 0.870 412 S CB 1.636 64.796 63.200 -0.068 0.000 1.112 412 S HN 0.507 nan 8.310 nan 0.000 0.466 413 M N 1.855 121.677 119.600 0.370 0.000 2.232 413 M HA 0.304 4.785 4.480 0.002 0.000 0.321 413 M C 0.374 176.939 176.300 0.441 0.000 1.101 413 M CA -0.219 55.371 55.300 0.482 0.000 1.181 413 M CB 0.105 32.933 32.600 0.380 0.000 1.432 413 M HN 0.845 nan 8.290 nan 0.000 0.457 414 F N 0.452 120.590 119.950 0.313 0.000 2.615 414 F HA 0.320 4.847 4.527 0.001 0.000 0.297 414 F C 0.856 176.918 175.800 0.437 0.000 1.124 414 F CA 0.611 58.816 58.000 0.341 0.000 1.451 414 F CB 0.379 39.507 39.000 0.213 0.000 1.103 414 F HN 0.561 nan 8.300 nan 0.000 0.569 415 G N -0.454 108.577 108.800 0.385 0.000 2.340 415 G HA2 0.447 4.408 3.960 0.002 0.000 0.298 415 G HA3 0.447 4.408 3.960 0.002 0.000 0.298 415 G C -2.326 172.777 174.900 0.339 0.000 1.498 415 G CA -0.629 44.685 45.100 0.357 0.000 0.847 415 G HN -0.035 nan 8.290 nan 0.000 0.594 416 V N 0.295 120.405 119.914 0.327 0.000 2.638 416 V HA 0.737 4.858 4.120 0.002 0.000 0.306 416 V C -0.190 176.155 176.094 0.418 0.000 1.052 416 V CA -0.696 61.804 62.300 0.334 0.000 0.885 416 V CB 2.174 34.189 31.823 0.320 0.000 0.999 416 V HN 0.917 nan 8.190 nan 0.000 0.424 417 T N 4.103 118.883 114.554 0.376 0.000 2.770 417 T HA 0.423 4.774 4.350 0.002 0.000 0.283 417 T C -0.865 174.039 174.700 0.340 0.000 0.988 417 T CA -0.217 62.112 62.100 0.381 0.000 0.957 417 T CB 0.677 69.700 68.868 0.259 0.000 0.930 417 T HN 0.542 nan 8.240 nan 0.000 0.443 418 Y N 4.112 124.584 120.300 0.286 0.000 2.365 418 Y HA 0.516 5.066 4.550 0.001 0.000 0.340 418 Y C -0.332 175.659 175.900 0.152 0.000 1.016 418 Y CA -1.158 57.092 58.100 0.250 0.000 1.196 418 Y CB 0.551 39.265 38.460 0.423 0.000 1.167 418 Y HN 0.606 nan 8.280 nan 0.000 0.509 419 L N 8.855 129.815 121.223 -0.439 0.000 2.261 419 L HA 0.531 4.872 4.340 0.002 0.000 0.289 419 L C -0.667 175.775 176.870 -0.712 0.000 1.059 419 L CA -0.168 54.438 54.840 -0.391 0.000 0.816 419 L CB 0.012 41.921 42.059 -0.250 0.000 1.191 419 L HN 0.864 nan 8.230 nan 0.000 0.431 420 R N 3.953 124.259 120.500 -0.322 0.000 2.734 420 R HA 0.357 4.698 4.340 0.002 0.000 0.271 420 R C -1.653 174.737 176.300 0.151 0.000 1.021 420 R CA -1.007 55.089 56.100 -0.006 0.000 0.893 420 R CB 1.364 31.663 30.300 -0.001 0.000 1.244 420 R HN 0.544 nan 8.270 nan 0.000 0.464 421 L N 2.467 123.780 121.223 0.149 0.000 2.499 421 L HA 0.270 4.611 4.340 0.002 0.000 0.273 421 L C -1.061 175.858 176.870 0.081 0.000 1.195 421 L CA 1.212 56.114 54.840 0.104 0.000 0.882 421 L CB 0.621 42.725 42.059 0.075 0.000 1.133 421 L HN 0.748 nan 8.230 nan 0.000 0.483 422 S N 1.682 117.420 115.700 0.063 0.000 2.588 422 S HA 0.423 4.894 4.470 0.002 0.000 0.269 422 S C 0.116 174.703 174.600 -0.021 0.000 1.157 422 S CA -0.701 57.525 58.200 0.044 0.000 0.824 422 S CB 0.975 64.232 63.200 0.094 0.000 1.126 422 S HN 0.551 nan 8.310 nan 0.000 0.464 423 D N 1.053 121.430 120.400 -0.038 0.000 2.178 423 D HA -0.074 4.567 4.640 0.002 0.000 0.201 423 D C 0.985 177.215 176.300 -0.117 0.000 0.980 423 D CA 1.306 55.256 54.000 -0.083 0.000 0.842 423 D CB -0.310 40.452 40.800 -0.064 0.000 0.948 423 D HN 0.558 nan 8.370 nan 0.000 0.472 424 D N 0.193 120.524 120.400 -0.114 0.000 2.144 424 D HA -0.120 4.521 4.640 0.002 0.000 0.199 424 D C 2.126 178.229 176.300 -0.329 0.000 0.984 424 D CA 0.254 54.104 54.000 -0.250 0.000 0.834 424 D CB -0.291 40.314 40.800 -0.325 0.000 0.955 424 D HN 0.143 nan 8.370 nan 0.000 0.465 425 L N 0.447 121.588 121.223 -0.136 0.000 2.079 425 L HA -0.106 4.235 4.340 0.002 0.000 0.210 425 L C 1.873 178.687 176.870 -0.093 0.000 1.081 425 L CA 1.490 56.344 54.840 0.024 0.000 0.752 425 L CB -0.344 41.778 42.059 0.105 0.000 0.896 425 L HN 0.029 nan 8.230 nan 0.000 0.433 426 L N -0.574 120.481 121.223 -0.280 0.000 2.591 426 L HA 0.047 4.388 4.340 0.002 0.000 0.228 426 L C 0.728 177.448 176.870 -0.250 0.000 1.133 426 L CA -0.401 54.118 54.840 -0.535 0.000 0.880 426 L CB -0.470 41.264 42.059 -0.542 0.000 1.033 426 L HN 0.262 nan 8.230 nan 0.000 0.450 427 Q N 0.676 120.398 119.800 -0.131 0.000 2.432 427 Q HA -0.058 4.283 4.340 0.002 0.000 0.264 427 Q C 1.016 177.032 176.000 0.027 0.000 1.035 427 Q CA 0.336 56.100 55.803 -0.065 0.000 0.908 427 Q CB 0.918 29.601 28.738 -0.091 0.000 1.280 427 Q HN 0.090 nan 8.270 nan 0.000 0.455 428 K N 1.101 121.521 120.400 0.033 0.000 2.015 428 K HA -0.210 4.111 4.320 0.002 0.000 0.216 428 K C 1.791 178.450 176.600 0.098 0.000 1.052 428 K CA 2.064 58.397 56.287 0.076 0.000 0.937 428 K CB 0.044 32.569 32.500 0.042 0.000 0.719 428 K HN 0.478 nan 8.250 nan 0.000 0.446 429 S N 0.787 116.525 115.700 0.064 0.000 2.355 429 S HA -0.069 4.402 4.470 0.002 0.000 0.222 429 S C 1.618 176.285 174.600 0.112 0.000 1.031 429 S CA 1.157 59.400 58.200 0.071 0.000 0.993 429 S CB -0.431 62.797 63.200 0.048 0.000 0.859 429 S HN 0.363 nan 8.310 nan 0.000 0.453 430 N N 1.040 119.804 118.700 0.107 0.000 2.104 430 N HA -0.063 4.678 4.740 0.002 0.000 0.190 430 N C 1.341 177.026 175.510 0.292 0.000 1.024 430 N CA 1.018 54.174 53.050 0.176 0.000 0.853 430 N CB -0.514 37.990 38.487 0.028 0.000 1.008 430 N HN 0.313 nan 8.380 nan 0.000 0.424 431 F N 1.903 121.890 119.950 0.063 0.000 2.259 431 F HA 0.049 4.577 4.527 0.002 0.000 0.298 431 F C 1.862 177.724 175.800 0.104 0.000 1.088 431 F CA 0.632 58.686 58.000 0.090 0.000 1.358 431 F CB -0.328 38.689 39.000 0.029 0.000 1.040 431 F HN -0.036 nan 8.300 nan 0.000 0.505 432 N N 0.794 119.555 118.700 0.102 0.000 2.120 432 N HA -0.177 4.564 4.740 0.002 0.000 0.188 432 N C 2.032 177.510 175.510 -0.053 0.000 1.024 432 N CA 1.859 54.900 53.050 -0.015 0.000 0.852 432 N CB -0.481 38.019 38.487 0.022 0.000 1.003 432 N HN 0.320 nan 8.380 nan 0.000 0.424 433 I N -0.380 120.207 120.570 0.028 0.000 2.252 433 I HA -0.225 3.946 4.170 0.002 0.000 0.245 433 I C 2.014 178.023 176.117 -0.179 0.000 1.102 433 I CA 0.705 62.011 61.300 0.009 0.000 1.385 433 I CB -0.306 37.800 38.000 0.177 0.000 1.064 433 I HN -0.019 nan 8.210 nan 0.000 0.414 434 F N 2.192 121.976 119.950 -0.277 0.000 2.161 434 F HA -0.225 4.303 4.527 0.002 0.000 0.300 434 F C 2.397 177.922 175.800 -0.460 0.000 1.089 434 F CA 1.729 59.436 58.000 -0.489 0.000 1.282 434 F CB -0.224 38.629 39.000 -0.245 0.000 1.010 434 F HN -0.151 nan 8.300 nan 0.000 0.485 435 K N 0.163 120.279 120.400 -0.472 0.000 2.097 435 K HA -0.179 4.142 4.320 0.002 0.000 0.206 435 K C 2.016 178.337 176.600 -0.464 0.000 1.049 435 K CA 1.655 57.627 56.287 -0.524 0.000 0.933 435 K CB -0.131 32.116 32.500 -0.423 0.000 0.717 435 K HN 0.285 nan 8.250 nan 0.000 0.442 436 K N 0.049 120.236 120.400 -0.355 0.000 2.097 436 K HA -0.139 4.182 4.320 0.002 0.000 0.205 436 K C 1.942 178.329 176.600 -0.355 0.000 1.050 436 K CA 1.204 57.317 56.287 -0.290 0.000 0.938 436 K CB -0.233 32.161 32.500 -0.176 0.000 0.718 436 K HN 0.068 nan 8.250 nan 0.000 0.442 437 F N 1.932 121.482 119.950 -0.666 0.000 2.091 437 F HA -0.260 4.268 4.527 0.001 0.000 0.299 437 F C 1.849 177.212 175.800 -0.729 0.000 1.103 437 F CA 1.297 58.854 58.000 -0.738 0.000 1.228 437 F CB -0.534 37.725 39.000 -1.234 0.000 0.984 437 F HN -0.280 nan 8.300 nan 0.000 0.477 438 V N 0.647 119.885 119.914 -1.126 0.000 2.295 438 V HA -0.284 3.837 4.120 0.002 0.000 0.246 438 V C 2.445 177.900 176.094 -1.064 0.000 1.049 438 V CA 1.831 63.370 62.300 -1.269 0.000 1.024 438 V CB -0.978 30.213 31.823 -1.053 0.000 0.648 438 V HN 0.494 nan 8.190 nan 0.000 0.447 439 L N 0.147 120.972 121.223 -0.662 0.000 2.042 439 L HA -0.156 4.185 4.340 0.002 0.000 0.210 439 L C 2.397 179.035 176.870 -0.387 0.000 1.076 439 L CA 2.013 56.599 54.840 -0.424 0.000 0.749 439 L CB -0.704 41.187 42.059 -0.279 0.000 0.893 439 L HN 0.143 nan 8.230 nan 0.000 0.432 440 K N -0.967 119.195 120.400 -0.398 0.000 2.155 440 K HA -0.019 4.302 4.320 0.002 0.000 0.203 440 K C 2.051 178.436 176.600 -0.359 0.000 1.052 440 K CA 1.118 57.226 56.287 -0.298 0.000 0.948 440 K CB -0.466 31.912 32.500 -0.203 0.000 0.728 440 K HN 0.340 nan 8.250 nan 0.000 0.448 441 M N 0.221 119.476 119.600 -0.575 0.000 2.149 441 M HA -0.143 4.338 4.480 0.002 0.000 0.261 441 M C 1.482 177.479 176.300 -0.505 0.000 1.064 441 M CA 1.616 56.563 55.300 -0.588 0.000 1.102 441 M CB -1.097 30.959 32.600 -0.906 0.000 1.369 441 M HN 0.298 nan 8.290 nan 0.000 0.408 442 H N -0.082 118.559 119.070 -0.715 0.000 2.556 442 H HA 0.275 4.832 4.556 0.001 0.000 0.273 442 H C 0.837 175.925 175.328 -0.399 0.000 1.030 442 H CA -0.003 55.541 56.048 -0.840 0.000 1.156 442 H CB 0.004 29.259 29.762 -0.845 0.000 1.326 442 H HN 0.509 nan 8.280 nan 0.000 0.609 443 A N 1.496 124.198 122.820 -0.197 0.000 2.822 443 A HA -0.283 4.038 4.320 0.002 0.000 0.287 443 A C 0.560 178.090 177.584 -0.090 0.000 1.479 443 A CA 0.822 52.786 52.037 -0.122 0.000 0.779 443 A CB -1.915 17.034 19.000 -0.086 0.000 1.022 443 A HN 0.728 nan 8.150 nan 0.000 0.532 444 D N -2.591 117.744 120.400 -0.108 0.000 3.046 444 D HA -0.157 4.483 4.640 0.002 0.000 0.210 444 D C 0.205 176.474 176.300 -0.051 0.000 1.124 444 D CA 2.000 55.950 54.000 -0.084 0.000 0.986 444 D CB -0.626 40.132 40.800 -0.070 0.000 1.118 444 D HN 0.878 nan 8.370 nan 0.000 0.416 445 Q N 0.746 120.529 119.800 -0.028 0.000 2.227 445 Q HA 0.330 4.671 4.340 0.002 0.000 0.245 445 Q C 0.254 176.274 176.000 0.033 0.000 0.926 445 Q CA -0.345 55.461 55.803 0.005 0.000 0.895 445 Q CB 0.808 29.568 28.738 0.037 0.000 1.230 445 Q HN 0.100 nan 8.270 nan 0.000 0.450 446 D N 0.643 121.060 120.400 0.028 0.000 2.378 446 D HA -0.055 4.586 4.640 0.002 0.000 0.238 446 D C -0.160 176.205 176.300 0.108 0.000 1.180 446 D CA 0.036 54.075 54.000 0.065 0.000 0.895 446 D CB 0.174 40.996 40.800 0.038 0.000 1.192 446 D HN 0.330 nan 8.370 nan 0.000 0.438 447 Y N 0.824 121.152 120.300 0.047 0.000 2.904 447 Y HA -0.035 4.516 4.550 0.002 0.000 0.336 447 Y C -0.198 175.690 175.900 -0.019 0.000 1.263 447 Y CA -0.433 57.687 58.100 0.032 0.000 1.547 447 Y CB 0.328 38.823 38.460 0.059 0.000 1.272 447 Y HN 0.271 nan 8.280 nan 0.000 0.596 448 C N 8.136 126.942 119.300 -0.825 0.000 2.335 448 C HA 0.690 5.151 4.460 0.002 0.000 0.318 448 C C 1.223 175.671 174.990 -0.903 0.000 1.150 448 C CA -0.159 58.392 59.018 -0.778 0.000 1.466 448 C CB -1.162 26.149 27.740 -0.715 0.000 2.024 448 C HN 1.080 nan 8.230 nan 0.000 0.429 449 A N 4.370 126.678 122.820 -0.853 0.000 1.969 449 A HA -0.021 4.300 4.320 0.002 0.000 0.218 449 A C 1.204 178.659 177.584 -0.216 0.000 1.169 449 A CA 1.220 52.976 52.037 -0.469 0.000 0.635 449 A CB -0.286 18.618 19.000 -0.160 0.000 0.810 449 A HN 0.801 nan 8.150 nan 0.000 0.445 450 N N 0.079 118.635 118.700 -0.239 0.000 2.469 450 N HA 0.277 5.018 4.740 0.002 0.000 0.239 450 N C -2.377 172.922 175.510 -0.352 0.000 1.053 450 N CA -2.317 50.606 53.050 -0.211 0.000 0.937 450 N CB 1.243 39.628 38.487 -0.170 0.000 1.163 450 N HN -0.042 nan 8.380 nan 0.000 0.509 451 P HA -0.089 nan 4.420 nan 0.000 0.226 451 P C 1.098 177.911 177.300 -0.811 0.000 1.153 451 P CA 0.713 63.227 63.100 -0.975 0.000 0.777 451 P CB 0.357 31.733 31.700 -0.539 0.000 0.794 452 Q N 0.723 120.282 119.800 -0.401 0.000 2.181 452 Q HA -0.208 4.132 4.340 0.002 0.000 0.205 452 Q C 1.753 177.589 176.000 -0.273 0.000 0.980 452 Q CA 1.571 57.215 55.803 -0.265 0.000 0.862 452 Q CB -0.251 28.392 28.738 -0.159 0.000 0.905 452 Q HN 0.201 nan 8.270 nan 0.000 0.429 453 K N -0.178 120.035 120.400 -0.312 0.000 2.147 453 K HA -0.174 4.146 4.320 0.002 0.000 0.205 453 K C 1.038 177.545 176.600 -0.155 0.000 1.049 453 K CA 1.472 57.634 56.287 -0.208 0.000 0.936 453 K CB -0.053 32.334 32.500 -0.189 0.000 0.722 453 K HN 0.485 nan 8.250 nan 0.000 0.446 454 Y N -1.323 118.830 120.300 -0.244 0.000 2.708 454 Y HA 0.376 4.927 4.550 0.001 0.000 0.287 454 Y C -0.162 175.715 175.900 -0.039 0.000 1.145 454 Y CA -1.145 56.824 58.100 -0.218 0.000 1.249 454 Y CB -0.366 37.840 38.460 -0.423 0.000 1.152 454 Y HN -0.057 nan 8.280 nan 0.000 0.532 455 N N 1.593 120.255 118.700 -0.063 0.000 2.758 455 N HA -0.268 4.473 4.740 0.002 0.000 0.248 455 N C -1.226 174.395 175.510 0.185 0.000 1.076 455 N CA 0.887 53.964 53.050 0.045 0.000 0.696 455 N CB -1.914 36.624 38.487 0.086 0.000 0.979 455 N HN 0.734 nan 8.380 nan 0.000 0.550 456 H N -1.100 117.822 119.070 -0.247 0.000 2.534 456 H HA 0.594 5.151 4.556 0.001 0.000 0.250 456 H C 0.442 175.681 175.328 -0.149 0.000 1.256 456 H CA 0.105 56.059 56.048 -0.156 0.000 1.000 456 H CB 0.186 29.752 29.762 -0.328 0.000 1.801 456 H HN 0.460 nan 8.280 nan 0.000 0.569 457 A N 1.573 124.383 122.820 -0.016 0.000 2.445 457 A HA 0.363 4.684 4.320 0.002 0.000 0.242 457 A C 0.567 178.166 177.584 0.025 0.000 1.075 457 A CA -0.361 51.660 52.037 -0.028 0.000 0.777 457 A CB -0.018 18.959 19.000 -0.038 0.000 1.013 457 A HN 0.510 nan 8.150 nan 0.000 0.493 458 I N 0.971 121.553 120.570 0.019 0.000 2.330 458 I HA 0.582 4.753 4.170 0.002 0.000 0.289 458 I C -0.085 176.043 176.117 0.020 0.000 1.001 458 I CA -0.196 61.128 61.300 0.040 0.000 1.193 458 I CB 0.500 38.532 38.000 0.052 0.000 1.345 458 I HN 0.632 nan 8.210 nan 0.000 0.461 459 T N 3.331 117.894 114.554 0.015 0.000 2.942 459 T HA 0.672 5.023 4.350 0.002 0.000 0.289 459 T C -2.840 171.865 174.700 0.009 0.000 1.044 459 T CA -2.098 60.004 62.100 0.003 0.000 1.023 459 T CB 1.523 70.383 68.868 -0.014 0.000 1.123 459 T HN 0.426 nan 8.240 nan 0.000 0.512 460 P HA 0.185 nan 4.420 nan 0.000 0.265 460 P C -0.427 176.884 177.300 0.018 0.000 1.193 460 P CA -0.587 62.525 63.100 0.020 0.000 0.765 460 P CB 0.151 31.860 31.700 0.016 0.000 0.823 461 L N 4.485 125.735 121.223 0.045 0.000 2.534 461 L HA 0.039 4.380 4.340 0.002 0.000 0.271 461 L C 0.483 177.386 176.870 0.054 0.000 1.178 461 L CA 0.806 55.682 54.840 0.060 0.000 0.907 461 L CB -0.365 41.758 42.059 0.107 0.000 1.164 461 L HN 0.221 nan 8.230 nan 0.000 0.482 462 K N 5.787 126.206 120.400 0.031 0.000 2.090 462 K HA 0.468 4.789 4.320 0.002 0.000 0.249 462 K C -2.331 174.327 176.600 0.097 0.000 0.995 462 K CA -1.804 54.499 56.287 0.028 0.000 0.914 462 K CB 0.150 32.617 32.500 -0.055 0.000 1.057 462 K HN 0.380 nan 8.250 nan 0.000 0.462 463 P HA 0.007 nan 4.420 nan 0.000 0.267 463 P C -0.497 176.900 177.300 0.162 0.000 1.200 463 P CA 0.255 63.419 63.100 0.107 0.000 0.772 463 P CB 0.374 32.117 31.700 0.071 0.000 0.855 464 S N 0.994 116.774 115.700 0.134 0.000 2.568 464 S HA 0.347 4.818 4.470 0.002 0.000 0.282 464 S C 0.615 175.218 174.600 0.006 0.000 1.338 464 S CA -0.367 57.863 58.200 0.050 0.000 1.045 464 S CB 0.237 63.432 63.200 -0.008 0.000 0.873 464 S HN 0.603 nan 8.310 nan 0.000 0.516 465 A N 3.452 126.229 122.820 -0.072 0.000 2.366 465 A HA 0.483 4.804 4.320 0.002 0.000 0.250 465 A C -2.306 175.222 177.584 -0.093 0.000 1.099 465 A CA -1.241 50.764 52.037 -0.054 0.000 0.794 465 A CB -0.803 18.157 19.000 -0.066 0.000 1.056 465 A HN 0.531 nan 8.150 nan 0.000 0.499 466 P HA 0.053 nan 4.420 nan 0.000 0.268 466 P C -0.331 176.927 177.300 -0.070 0.000 1.208 466 P CA -0.111 62.962 63.100 -0.045 0.000 0.777 466 P CB 0.375 32.062 31.700 -0.023 0.000 0.875 467 K N 2.077 122.447 120.400 -0.049 0.000 2.485 467 K HA 0.076 4.397 4.320 0.002 0.000 0.277 467 K C 0.170 176.748 176.600 -0.037 0.000 0.990 467 K CA 0.476 56.736 56.287 -0.044 0.000 0.994 467 K CB 0.035 32.528 32.500 -0.012 0.000 0.906 467 K HN 0.427 nan 8.250 nan 0.000 0.488 468 I N 6.002 126.548 120.570 -0.040 0.000 2.312 468 I HA 0.153 4.324 4.170 0.002 0.000 0.290 468 I C -1.879 174.233 176.117 -0.008 0.000 1.008 468 I CA -2.302 58.982 61.300 -0.026 0.000 1.226 468 I CB 1.204 39.183 38.000 -0.035 0.000 1.371 468 I HN 0.317 nan 8.210 nan 0.000 0.468 469 P HA 0.059 nan 4.420 nan 0.000 0.269 469 P C 0.825 178.131 177.300 0.010 0.000 1.215 469 P CA -0.311 62.794 63.100 0.009 0.000 0.780 469 P CB 0.974 32.681 31.700 0.011 0.000 0.898 470 I N 1.823 122.402 120.570 0.016 0.000 2.264 470 I HA -0.283 3.888 4.170 0.002 0.000 0.248 470 I C 1.527 177.653 176.117 0.015 0.000 1.111 470 I CA 1.846 63.154 61.300 0.015 0.000 1.382 470 I CB -0.572 37.439 38.000 0.019 0.000 1.060 470 I HN 0.325 nan 8.210 nan 0.000 0.418 471 E N -0.352 119.859 120.200 0.018 0.000 2.153 471 E HA -0.152 4.199 4.350 0.002 0.000 0.194 471 E C 2.207 178.814 176.600 0.011 0.000 0.988 471 E CA 1.431 57.842 56.400 0.018 0.000 0.811 471 E CB -0.693 29.021 29.700 0.022 0.000 0.746 471 E HN 0.382 nan 8.360 nan 0.000 0.466 472 V N 0.952 120.872 119.914 0.009 0.000 2.379 472 V HA -0.178 3.943 4.120 0.002 0.000 0.245 472 V C 2.192 178.288 176.094 0.002 0.000 1.044 472 V CA 1.220 63.523 62.300 0.005 0.000 1.036 472 V CB -0.496 31.328 31.823 0.002 0.000 0.664 472 V HN 0.235 nan 8.190 nan 0.000 0.453 473 L N -0.436 120.789 121.223 0.002 0.000 2.043 473 L HA -0.207 4.134 4.340 0.002 0.000 0.212 473 L C 2.266 179.135 176.870 -0.001 0.000 1.075 473 L CA 1.637 56.477 54.840 0.001 0.000 0.752 473 L CB -0.522 41.540 42.059 0.004 0.000 0.891 473 L HN 0.307 nan 8.230 nan 0.000 0.432 474 L N -0.712 120.511 121.223 -0.001 0.000 2.552 474 L HA -0.086 4.255 4.340 0.002 0.000 0.227 474 L C 2.167 179.029 176.870 -0.012 0.000 1.146 474 L CA 0.347 55.182 54.840 -0.008 0.000 0.858 474 L CB -0.431 41.627 42.059 -0.001 0.000 0.969 474 L HN 0.312 nan 8.230 nan 0.000 0.451 475 E N 0.929 121.126 120.200 -0.005 0.000 2.204 475 E HA -0.187 4.164 4.350 0.002 0.000 0.195 475 E C 2.102 178.696 176.600 -0.011 0.000 0.990 475 E CA 1.047 57.443 56.400 -0.006 0.000 0.821 475 E CB -0.043 29.657 29.700 -0.000 0.000 0.750 475 E HN 0.500 nan 8.360 nan 0.000 0.477 476 A N 1.131 123.945 122.820 -0.010 0.000 2.235 476 A HA -0.074 4.247 4.320 0.002 0.000 0.208 476 A C 2.174 179.742 177.584 -0.026 0.000 1.172 476 A CA 1.206 53.237 52.037 -0.010 0.000 0.786 476 A CB -0.682 18.318 19.000 -0.001 0.000 0.804 476 A HN 0.331 nan 8.150 nan 0.000 0.479 477 T N -2.002 112.526 114.554 -0.043 0.000 3.072 477 T HA -0.016 4.335 4.350 0.002 0.000 0.266 477 T C 0.889 175.549 174.700 -0.067 0.000 1.127 477 T CA 0.610 62.665 62.100 -0.075 0.000 1.107 477 T CB -0.484 68.319 68.868 -0.108 0.000 0.910 477 T HN 0.468 nan 8.240 nan 0.000 0.513 478 K N 3.012 123.386 120.400 -0.043 0.000 2.453 478 K HA 0.136 4.457 4.320 0.002 0.000 0.280 478 K C -2.605 173.974 176.600 -0.034 0.000 1.045 478 K CA -1.537 54.728 56.287 -0.036 0.000 1.059 478 K CB 0.155 32.642 32.500 -0.022 0.000 0.901 478 K HN 0.113 nan 8.250 nan 0.000 0.475 479 P HA -0.004 nan 4.420 nan 0.000 0.268 479 P C -1.102 176.184 177.300 -0.023 0.000 1.205 479 P CA -0.016 63.066 63.100 -0.030 0.000 0.771 479 P CB 0.922 32.603 31.700 -0.031 0.000 0.858 480 T N -0.218 114.323 114.554 -0.020 0.000 2.906 480 T HA 0.570 4.920 4.350 0.002 0.000 0.295 480 T C -0.212 174.469 174.700 -0.032 0.000 1.075 480 T CA -1.053 61.029 62.100 -0.029 0.000 1.005 480 T CB 0.625 69.473 68.868 -0.034 0.000 1.136 480 T HN 0.064 nan 8.240 nan 0.000 0.498 481 L N 2.889 124.082 121.223 -0.050 0.000 2.416 481 L HA 0.365 4.706 4.340 0.002 0.000 0.272 481 L C -1.503 175.325 176.870 -0.071 0.000 1.161 481 L CA -1.700 53.112 54.840 -0.046 0.000 0.845 481 L CB 0.077 42.107 42.059 -0.048 0.000 1.119 481 L HN 0.562 nan 8.230 nan 0.000 0.464 482 P HA 0.121 nan 4.420 nan 0.000 0.274 482 P C -0.702 176.644 177.300 0.075 0.000 1.246 482 P CA -0.384 62.743 63.100 0.046 0.000 0.795 482 P CB 0.484 32.217 31.700 0.055 0.000 1.006 483 F N 0.723 120.851 119.950 0.296 0.000 2.518 483 F HA 0.176 4.704 4.527 0.002 0.000 0.359 483 F C -1.395 174.651 175.800 0.411 0.000 1.118 483 F CA -1.357 56.846 58.000 0.337 0.000 1.287 483 F CB -0.802 38.441 39.000 0.405 0.000 1.132 483 F HN 0.173 nan 8.300 nan 0.000 0.587 484 P HA -0.055 nan 4.420 nan 0.000 0.268 484 P C -0.806 176.782 177.300 0.481 0.000 1.205 484 P CA -0.106 63.226 63.100 0.387 0.000 0.771 484 P CB 0.476 32.313 31.700 0.228 0.000 0.858 485 W N 3.391 124.761 121.300 0.118 0.000 2.573 485 W HA 0.346 5.007 4.660 0.001 0.000 0.326 485 W C -0.112 176.449 176.519 0.070 0.000 1.049 485 W CA -0.843 56.562 57.345 0.101 0.000 1.220 485 W CB 1.448 30.962 29.460 0.090 0.000 1.373 485 W HN 0.219 nan 8.180 nan 0.000 0.507 486 L N 5.507 126.808 121.223 0.129 0.000 2.483 486 L HA -0.014 4.327 4.340 0.002 0.000 0.275 486 L C -0.778 176.194 176.870 0.170 0.000 1.220 486 L CA -0.845 54.058 54.840 0.106 0.000 0.833 486 L CB 0.373 42.444 42.059 0.021 0.000 1.102 486 L HN 0.258 nan 8.230 nan 0.000 0.490 487 P HA -0.055 nan 4.420 nan 0.000 0.227 487 P C -0.410 176.952 177.300 0.102 0.000 1.161 487 P CA 0.903 64.073 63.100 0.116 0.000 0.788 487 P CB 0.278 32.026 31.700 0.080 0.000 0.822 488 E N -2.115 118.134 120.200 0.081 0.000 2.392 488 E HA 0.364 4.715 4.350 0.002 0.000 0.279 488 E C -1.046 175.581 176.600 0.045 0.000 0.964 488 E CA -0.887 55.552 56.400 0.065 0.000 0.777 488 E CB 0.996 30.724 29.700 0.047 0.000 1.249 488 E HN -0.340 nan 8.360 nan 0.000 0.449 489 T N 0.208 114.787 114.554 0.040 0.000 2.856 489 T HA 0.015 4.366 4.350 0.002 0.000 0.306 489 T C 0.652 175.353 174.700 0.001 0.000 1.062 489 T CA 0.367 62.475 62.100 0.013 0.000 1.083 489 T CB 0.413 69.293 68.868 0.019 0.000 0.984 489 T HN 0.627 nan 8.240 nan 0.000 0.542 490 D N 2.499 122.889 120.400 -0.017 0.000 2.340 490 D HA 0.006 4.647 4.640 0.002 0.000 0.220 490 D C 0.454 176.738 176.300 -0.027 0.000 1.039 490 D CA 0.318 54.305 54.000 -0.021 0.000 0.866 490 D CB 0.068 40.850 40.800 -0.031 0.000 0.913 490 D HN 0.333 nan 8.370 nan 0.000 0.523 491 M N 1.030 120.612 119.600 -0.029 0.000 2.944 491 M HA 0.247 4.727 4.480 0.002 0.000 0.235 491 M C -0.467 175.817 176.300 -0.027 0.000 1.188 491 M CA -0.400 54.875 55.300 -0.041 0.000 0.688 491 M CB 0.848 33.408 32.600 -0.067 0.000 1.406 491 M HN -0.187 nan 8.290 nan 0.000 0.479 492 K N 0.355 120.749 120.400 -0.009 0.000 2.319 492 K HA 0.163 4.484 4.320 0.002 0.000 0.265 492 K C 1.489 178.088 176.600 -0.002 0.000 1.000 492 K CA -0.217 56.076 56.287 0.010 0.000 0.943 492 K CB 1.658 34.168 32.500 0.016 0.000 0.950 492 K HN 0.280 nan 8.250 nan 0.000 0.485 493 V N -1.309 118.617 119.914 0.020 0.000 2.515 493 V HA -0.171 3.950 4.120 0.002 0.000 0.250 493 V C 0.654 176.741 176.094 -0.012 0.000 1.058 493 V CA 1.488 63.785 62.300 -0.005 0.000 1.064 493 V CB -0.577 31.260 31.823 0.023 0.000 0.675 493 V HN 0.739 nan 8.190 nan 0.000 0.461 494 D N 1.444 121.849 120.400 0.008 0.000 2.434 494 D HA 0.352 4.993 4.640 0.002 0.000 0.232 494 D C 0.921 177.219 176.300 -0.004 0.000 1.166 494 D CA 0.550 54.553 54.000 0.005 0.000 0.830 494 D CB -0.214 40.597 40.800 0.019 0.000 0.960 494 D HN 0.581 nan 8.370 nan 0.000 0.497 495 G N 0.000 108.792 108.800 -0.014 0.000 5.446 495 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 495 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 495 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925