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 1hdy_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICHTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.577 174.600 -0.039 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 T N 1.549 116.071 114.554 -0.053 0.000 2.978 2 T HA 0.511 4.860 4.350 -0.002 0.000 0.262 2 T C 1.060 175.712 174.700 -0.081 0.000 1.063 2 T CA 0.653 62.701 62.100 -0.088 0.000 1.140 2 T CB -0.886 67.905 68.868 -0.128 0.000 0.886 2 T HN 1.202 nan 8.240 nan 0.000 0.470 3 A N 1.372 124.158 122.820 -0.056 0.000 2.553 3 A HA 0.466 4.785 4.320 -0.002 0.000 0.258 3 A C 1.686 179.242 177.584 -0.046 0.000 1.069 3 A CA 0.388 52.397 52.037 -0.046 0.000 0.767 3 A CB -1.369 17.613 19.000 -0.030 0.000 0.997 3 A HN 1.520 nan 8.150 nan 0.000 0.512 4 G N 1.867 110.637 108.800 -0.050 0.000 2.176 4 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.232 4 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.232 4 G C -0.012 174.859 174.900 -0.050 0.000 0.986 4 G CA 0.399 45.471 45.100 -0.047 0.000 0.643 4 G HN 1.482 nan 8.290 nan 0.000 0.522 5 K N -0.513 119.851 120.400 -0.061 0.000 2.508 5 K HA 0.717 5.035 4.320 -0.002 0.000 0.260 5 K C -0.282 176.272 176.600 -0.077 0.000 0.949 5 K CA -1.080 55.171 56.287 -0.059 0.000 0.834 5 K CB 2.417 34.886 32.500 -0.050 0.000 1.365 5 K HN 0.229 nan 8.250 nan 0.000 0.437 6 V N 3.242 123.120 119.914 -0.060 0.000 2.539 6 V HA -0.071 4.048 4.120 -0.002 0.000 0.294 6 V C 0.602 176.650 176.094 -0.077 0.000 0.994 6 V CA 0.686 62.951 62.300 -0.058 0.000 1.169 6 V CB -0.838 30.967 31.823 -0.030 0.000 0.898 6 V HN 0.562 nan 8.190 nan 0.000 0.471 7 I N 5.467 125.964 120.570 -0.121 0.000 2.713 7 I HA 0.385 4.553 4.170 -0.002 0.000 0.300 7 I C 0.386 176.466 176.117 -0.061 0.000 1.009 7 I CA -0.399 60.801 61.300 -0.167 0.000 1.305 7 I CB 1.101 38.852 38.000 -0.415 0.000 1.430 7 I HN 0.495 nan 8.210 nan 0.000 0.546 8 K N 4.351 124.734 120.400 -0.030 0.000 2.426 8 K HA 0.582 4.901 4.320 -0.002 0.000 0.254 8 K C -1.325 175.317 176.600 0.070 0.000 0.936 8 K CA -0.451 55.857 56.287 0.035 0.000 0.801 8 K CB 1.564 34.084 32.500 0.032 0.000 1.139 8 K HN 0.890 nan 8.250 nan 0.000 0.424 9 C N 0.640 120.009 119.300 0.115 0.000 3.336 9 C HA 0.640 5.099 4.460 -0.002 0.000 0.352 9 C C -1.341 173.735 174.990 0.144 0.000 1.567 9 C CA -1.302 57.808 59.018 0.153 0.000 1.328 9 C CB 1.294 29.174 27.740 0.234 0.000 1.922 9 C HN 0.568 nan 8.230 nan 0.000 0.439 10 K N 1.034 121.531 120.400 0.162 0.000 2.130 10 K HA 0.814 5.133 4.320 -0.002 0.000 0.268 10 K C -0.218 176.535 176.600 0.255 0.000 0.983 10 K CA 0.180 56.598 56.287 0.219 0.000 0.893 10 K CB 1.517 34.192 32.500 0.291 0.000 1.066 10 K HN 1.188 nan 8.250 nan 0.000 0.450 11 A N 0.796 123.783 122.820 0.279 0.000 2.539 11 A HA 0.705 5.024 4.320 -0.002 0.000 0.296 11 A C -1.235 176.512 177.584 0.273 0.000 1.073 11 A CA -0.771 51.441 52.037 0.291 0.000 0.700 11 A CB 1.653 20.680 19.000 0.044 0.000 1.296 11 A HN 0.589 nan 8.150 nan 0.000 0.405 12 A N 1.409 124.393 122.820 0.272 0.000 2.506 12 A HA 0.562 4.881 4.320 -0.002 0.000 0.320 12 A C -0.363 177.241 177.584 0.033 0.000 1.424 12 A CA -0.251 51.760 52.037 -0.043 0.000 1.044 12 A CB -0.515 18.187 19.000 -0.496 0.000 1.140 12 A HN 1.093 nan 8.150 nan 0.000 0.538 13 V N 3.961 123.899 119.914 0.040 0.000 2.432 13 V HA 0.247 4.366 4.120 -0.002 0.000 0.275 13 V C -0.009 176.041 176.094 -0.073 0.000 1.043 13 V CA -0.441 61.763 62.300 -0.159 0.000 0.925 13 V CB 1.144 32.649 31.823 -0.529 0.000 0.985 13 V HN 0.771 nan 8.190 nan 0.000 0.466 14 L N 4.978 126.174 121.223 -0.045 0.000 2.257 14 L HA 0.418 4.757 4.340 -0.002 0.000 0.290 14 L C -0.039 176.727 176.870 -0.173 0.000 1.044 14 L CA 0.383 55.162 54.840 -0.101 0.000 0.810 14 L CB 0.803 42.744 42.059 -0.198 0.000 1.193 14 L HN 0.711 nan 8.230 nan 0.000 0.425 15 W N 2.573 123.864 121.300 -0.016 0.000 2.683 15 W HA 0.294 4.953 4.660 -0.002 0.000 0.267 15 W C 0.714 177.222 176.519 -0.020 0.000 1.243 15 W CA -0.053 57.293 57.345 0.001 0.000 1.380 15 W CB 0.480 29.944 29.460 0.006 0.000 1.063 15 W HN 0.550 nan 8.180 nan 0.000 0.599 16 E N -0.480 119.811 120.200 0.152 0.000 2.383 16 E HA 0.330 4.679 4.350 -0.002 0.000 0.275 16 E C -1.231 175.356 176.600 -0.022 0.000 0.918 16 E CA -0.789 55.649 56.400 0.063 0.000 0.764 16 E CB 2.490 32.228 29.700 0.064 0.000 1.252 16 E HN -0.317 nan 8.360 nan 0.000 0.449 17 V N 3.756 123.650 119.914 -0.034 0.000 2.686 17 V HA 0.145 4.264 4.120 -0.002 0.000 0.295 17 V C -0.066 175.985 176.094 -0.072 0.000 1.055 17 V CA 0.507 62.767 62.300 -0.068 0.000 1.050 17 V CB 0.547 32.343 31.823 -0.043 0.000 0.984 17 V HN 0.891 nan 8.190 nan 0.000 0.482 18 K N 1.958 122.296 120.400 -0.102 0.000 3.096 18 K HA -0.192 4.126 4.320 -0.002 0.000 0.266 18 K C -0.357 176.192 176.600 -0.085 0.000 1.043 18 K CA 0.617 56.852 56.287 -0.088 0.000 0.758 18 K CB -0.794 31.674 32.500 -0.054 0.000 1.260 18 K HN 0.483 nan 8.250 nan 0.000 0.481 19 K N 0.134 120.462 120.400 -0.120 0.000 2.443 19 K HA 0.496 4.814 4.320 -0.002 0.000 0.251 19 K C -2.719 173.793 176.600 -0.147 0.000 0.972 19 K CA -2.248 53.984 56.287 -0.091 0.000 0.833 19 K CB 1.241 33.714 32.500 -0.046 0.000 1.317 19 K HN -0.266 nan 8.250 nan 0.000 0.441 20 P HA 0.197 nan 4.420 nan 0.000 0.272 20 P C -0.662 176.598 177.300 -0.067 0.000 1.223 20 P CA -0.188 62.856 63.100 -0.092 0.000 0.784 20 P CB 0.279 31.965 31.700 -0.024 0.000 0.923 21 F N 0.231 120.108 119.950 -0.121 0.000 2.450 21 F HA 0.198 4.724 4.527 -0.002 0.000 0.339 21 F C 1.268 177.044 175.800 -0.040 0.000 1.146 21 F CA 0.820 58.754 58.000 -0.110 0.000 1.267 21 F CB 0.433 39.303 39.000 -0.215 0.000 1.178 21 F HN 0.150 nan 8.300 nan 0.000 0.585 22 S N 2.978 118.845 115.700 0.278 0.000 2.537 22 S HA 0.587 5.056 4.470 -0.002 0.000 0.301 22 S C -0.694 173.991 174.600 0.142 0.000 1.092 22 S CA -0.634 57.698 58.200 0.221 0.000 1.048 22 S CB 1.200 64.639 63.200 0.399 0.000 1.053 22 S HN 0.210 nan 8.310 nan 0.000 0.501 23 I N 3.480 124.098 120.570 0.081 0.000 2.307 23 I HA 0.410 4.579 4.170 -0.002 0.000 0.289 23 I C 0.358 176.552 176.117 0.128 0.000 1.021 23 I CA -0.288 61.047 61.300 0.058 0.000 1.224 23 I CB 0.730 38.720 38.000 -0.017 0.000 1.376 23 I HN 0.557 nan 8.210 nan 0.000 0.470 24 E N 4.279 124.578 120.200 0.164 0.000 2.316 24 E HA 0.419 4.768 4.350 -0.002 0.000 0.258 24 E C -0.977 175.715 176.600 0.154 0.000 0.952 24 E CA -0.755 55.754 56.400 0.182 0.000 0.818 24 E CB 2.054 31.902 29.700 0.248 0.000 1.260 24 E HN 0.353 nan 8.360 nan 0.000 0.416 25 D N 1.441 121.926 120.400 0.141 0.000 2.280 25 D HA 0.305 4.944 4.640 -0.002 0.000 0.236 25 D C -0.416 175.958 176.300 0.122 0.000 1.082 25 D CA -0.197 53.876 54.000 0.122 0.000 0.834 25 D CB 1.642 42.502 40.800 0.101 0.000 1.100 25 D HN 0.175 nan 8.370 nan 0.000 0.486 26 V N 0.131 120.115 119.914 0.116 0.000 2.864 26 V HA 0.633 4.752 4.120 -0.002 0.000 0.314 26 V C -0.523 175.647 176.094 0.126 0.000 1.073 26 V CA -0.977 61.394 62.300 0.118 0.000 0.956 26 V CB 2.277 34.154 31.823 0.091 0.000 1.023 26 V HN 0.170 nan 8.190 nan 0.000 0.435 27 E N 2.015 122.292 120.200 0.129 0.000 2.134 27 E HA 0.608 4.956 4.350 -0.002 0.000 0.278 27 E C -0.847 175.832 176.600 0.132 0.000 0.959 27 E CA -0.425 56.034 56.400 0.098 0.000 0.783 27 E CB 1.839 31.578 29.700 0.065 0.000 1.095 27 E HN 0.638 nan 8.360 nan 0.000 0.399 28 V N 3.017 122.990 119.914 0.099 0.000 2.333 28 V HA 0.508 4.627 4.120 -0.002 0.000 0.274 28 V C 0.361 176.427 176.094 -0.046 0.000 1.028 28 V CA -0.889 61.449 62.300 0.064 0.000 0.851 28 V CB 1.033 32.936 31.823 0.133 0.000 1.000 28 V HN 0.843 nan 8.190 nan 0.000 0.456 29 A N 8.830 131.595 122.820 -0.093 0.000 2.406 29 A HA 0.549 4.868 4.320 -0.002 0.000 0.243 29 A C -1.985 175.547 177.584 -0.087 0.000 1.082 29 A CA -0.931 51.057 52.037 -0.083 0.000 0.786 29 A CB -0.210 18.739 19.000 -0.086 0.000 1.029 29 A HN 0.648 nan 8.150 nan 0.000 0.495 30 P HA 0.159 nan 4.420 nan 0.000 0.269 30 P C -2.650 174.613 177.300 -0.061 0.000 1.215 30 P CA -1.092 61.969 63.100 -0.065 0.000 0.780 30 P CB -0.379 31.287 31.700 -0.058 0.000 0.898 31 P HA 0.051 nan 4.420 nan 0.000 0.266 31 P C 0.068 177.337 177.300 -0.051 0.000 1.215 31 P CA 0.451 63.525 63.100 -0.044 0.000 0.763 31 P CB 0.576 32.259 31.700 -0.028 0.000 0.806 32 K N 2.134 122.503 120.400 -0.051 0.000 2.233 32 K HA 0.406 4.725 4.320 -0.002 0.000 0.239 32 K C 0.746 177.297 176.600 -0.082 0.000 1.064 32 K CA -0.622 55.630 56.287 -0.059 0.000 0.884 32 K CB 0.247 32.720 32.500 -0.045 0.000 1.166 32 K HN 0.478 nan 8.250 nan 0.000 0.512 33 A N 0.708 123.449 122.820 -0.132 0.000 2.540 33 A HA 0.045 4.364 4.320 -0.002 0.000 0.239 33 A C -0.594 176.857 177.584 -0.222 0.000 1.061 33 A CA 0.163 52.029 52.037 -0.285 0.000 0.758 33 A CB -0.703 18.041 19.000 -0.427 0.000 0.991 33 A HN 0.732 nan 8.150 nan 0.000 0.502 34 Y N -1.228 119.057 120.300 -0.024 0.000 4.272 34 Y HA -0.195 4.354 4.550 -0.002 0.000 0.232 34 Y C 0.398 176.281 175.900 -0.028 0.000 1.149 34 Y CA 1.244 59.329 58.100 -0.025 0.000 1.961 34 Y CB -2.323 36.121 38.460 -0.027 0.000 1.611 34 Y HN 0.849 nan 8.280 nan 0.000 0.682 35 E N -1.113 119.123 120.200 0.061 0.000 2.339 35 E HA 0.867 5.216 4.350 -0.002 0.000 0.262 35 E C -0.873 175.739 176.600 0.020 0.000 0.934 35 E CA -1.234 55.185 56.400 0.033 0.000 0.802 35 E CB 2.802 32.504 29.700 0.002 0.000 1.275 35 E HN -0.094 nan 8.360 nan 0.000 0.427 36 V N 1.213 121.139 119.914 0.020 0.000 2.808 36 V HA 0.383 4.502 4.120 -0.002 0.000 0.308 36 V C -0.931 175.182 176.094 0.030 0.000 1.099 36 V CA -0.723 61.590 62.300 0.022 0.000 0.920 36 V CB 2.068 33.906 31.823 0.026 0.000 1.014 36 V HN 0.514 nan 8.190 nan 0.000 0.425 37 R N 4.066 124.589 120.500 0.038 0.000 2.294 37 R HA 0.755 5.094 4.340 -0.002 0.000 0.319 37 R C -1.190 175.166 176.300 0.094 0.000 0.984 37 R CA -0.342 55.803 56.100 0.075 0.000 0.861 37 R CB 0.987 31.331 30.300 0.072 0.000 1.104 37 R HN 0.700 nan 8.270 nan 0.000 0.451 38 I N 3.196 123.816 120.570 0.084 0.000 2.603 38 I HA 0.326 4.495 4.170 -0.002 0.000 0.300 38 I C -0.264 175.795 176.117 -0.096 0.000 1.017 38 I CA -0.960 60.344 61.300 0.006 0.000 1.098 38 I CB 2.054 40.036 38.000 -0.030 0.000 1.279 38 I HN 0.459 nan 8.210 nan 0.000 0.437 39 K N 6.053 126.323 120.400 -0.217 0.000 2.234 39 K HA 0.397 4.716 4.320 -0.002 0.000 0.277 39 K C -0.653 175.642 176.600 -0.509 0.000 1.038 39 K CA -0.696 55.234 56.287 -0.594 0.000 0.888 39 K CB 0.817 33.099 32.500 -0.364 0.000 1.091 39 K HN 0.473 nan 8.250 nan 0.000 0.467 40 M N 4.241 123.393 119.600 -0.747 0.000 2.228 40 M HA 0.037 4.516 4.480 -0.002 0.000 0.351 40 M C 0.617 176.525 176.300 -0.653 0.000 1.233 40 M CA 0.152 54.961 55.300 -0.819 0.000 1.129 40 M CB 1.349 33.031 32.600 -1.530 0.000 1.604 40 M HN 0.521 nan 8.290 nan 0.000 0.457 41 V N 1.876 121.643 119.914 -0.244 0.000 3.307 41 V HA 0.406 4.525 4.120 -0.002 0.000 0.244 41 V C 0.384 176.665 176.094 0.310 0.000 1.196 41 V CA 0.675 62.997 62.300 0.036 0.000 1.132 41 V CB 0.742 32.562 31.823 -0.004 0.000 0.875 41 V HN 0.913 nan 8.190 nan 0.000 0.468 42 A N 0.188 123.183 122.820 0.292 0.000 2.594 42 A HA 0.727 5.046 4.320 -0.002 0.000 0.296 42 A C -1.272 176.486 177.584 0.289 0.000 1.061 42 A CA -0.129 52.088 52.037 0.301 0.000 0.689 42 A CB 1.897 20.974 19.000 0.129 0.000 1.280 42 A HN 0.706 nan 8.150 nan 0.000 0.406 43 V N -0.858 119.225 119.914 0.282 0.000 3.007 43 V HA 1.006 5.125 4.120 -0.002 0.000 0.311 43 V C 0.195 176.380 176.094 0.151 0.000 1.120 43 V CA -0.149 62.304 62.300 0.255 0.000 0.980 43 V CB 1.541 33.629 31.823 0.442 0.000 1.033 43 V HN 1.816 nan 8.190 nan 0.000 0.429 44 G N 1.893 110.761 108.800 0.113 0.000 2.388 44 G HA2 0.686 4.645 3.960 -0.002 0.000 0.330 44 G HA3 0.686 4.645 3.960 -0.002 0.000 0.330 44 G C -0.738 174.196 174.900 0.057 0.000 1.142 44 G CA -0.923 44.207 45.100 0.049 0.000 0.908 44 G HN 0.842 nan 8.290 nan 0.000 0.473 45 I N 1.741 122.295 120.570 -0.027 0.000 2.291 45 I HA 0.141 4.310 4.170 -0.002 0.000 0.292 45 I C 0.556 176.612 176.117 -0.102 0.000 1.064 45 I CA -0.349 60.897 61.300 -0.090 0.000 1.269 45 I CB 0.704 38.441 38.000 -0.438 0.000 1.418 45 I HN 0.350 nan 8.210 nan 0.000 0.485 46 C N 5.825 125.107 119.300 -0.031 0.000 2.459 46 C HA 0.192 4.651 4.460 -0.002 0.000 0.374 46 C C 1.917 176.941 174.990 0.057 0.000 1.241 46 C CA -0.224 58.809 59.018 0.025 0.000 2.352 46 C CB 0.427 28.218 27.740 0.084 0.000 2.490 46 C HN 0.891 nan 8.230 nan 0.000 0.583 47 H N 1.076 120.127 119.070 -0.031 0.000 2.489 47 H HA -0.059 4.496 4.556 -0.002 0.000 0.293 47 H C 1.908 177.100 175.328 -0.227 0.000 1.066 47 H CA 2.229 58.211 56.048 -0.111 0.000 1.305 47 H CB 0.433 30.110 29.762 -0.142 0.000 1.386 47 H HN 0.844 nan 8.280 nan 0.000 0.551 48 T N 0.129 114.714 114.554 0.052 0.000 2.759 48 T HA -0.174 4.175 4.350 -0.002 0.000 0.269 48 T C 1.389 176.174 174.700 0.141 0.000 1.042 48 T CA 1.427 63.557 62.100 0.051 0.000 1.140 48 T CB -0.189 68.717 68.868 0.062 0.000 0.864 48 T HN 0.499 nan 8.240 nan 0.000 0.455 49 D N 1.057 121.592 120.400 0.226 0.000 2.123 49 D HA -0.135 4.504 4.640 -0.002 0.000 0.196 49 D C 1.901 178.334 176.300 0.221 0.000 0.992 49 D CA 1.220 55.334 54.000 0.191 0.000 0.833 49 D CB -0.352 40.715 40.800 0.445 0.000 0.954 49 D HN 0.347 nan 8.370 nan 0.000 0.455 50 D N -0.281 120.297 120.400 0.296 0.000 2.264 50 D HA -0.142 4.497 4.640 -0.002 0.000 0.208 50 D C 1.715 178.167 176.300 0.252 0.000 0.966 50 D CA 0.806 54.980 54.000 0.291 0.000 0.864 50 D CB 0.023 40.951 40.800 0.212 0.000 0.933 50 D HN 0.165 nan 8.370 nan 0.000 0.499 51 H N -0.939 118.244 119.070 0.189 0.000 2.495 51 H HA 0.052 4.606 4.556 -0.002 0.000 0.287 51 H C 2.105 177.455 175.328 0.037 0.000 1.033 51 H CA 0.589 56.707 56.048 0.117 0.000 1.307 51 H CB -0.070 29.761 29.762 0.115 0.000 1.401 51 H HN 0.111 nan 8.280 nan 0.000 0.555 52 V N -0.267 119.705 119.914 0.096 0.000 2.446 52 V HA -0.130 3.989 4.120 -0.002 0.000 0.244 52 V C 2.594 178.651 176.094 -0.062 0.000 1.039 52 V CA 0.875 63.156 62.300 -0.032 0.000 1.045 52 V CB -0.544 31.149 31.823 -0.215 0.000 0.681 52 V HN 0.166 nan 8.190 nan 0.000 0.459 53 V N 1.454 121.317 119.914 -0.085 0.000 2.332 53 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 53 V C 2.710 178.764 176.094 -0.067 0.000 1.055 53 V CA 2.440 64.646 62.300 -0.157 0.000 1.038 53 V CB -0.870 30.818 31.823 -0.225 0.000 0.651 53 V HN 0.759 nan 8.190 nan 0.000 0.450 54 S N -0.071 115.640 115.700 0.018 0.000 2.447 54 S HA 0.106 4.575 4.470 -0.002 0.000 0.233 54 S C 1.714 176.317 174.600 0.005 0.000 1.006 54 S CA 0.991 59.206 58.200 0.025 0.000 0.957 54 S CB 0.135 63.389 63.200 0.091 0.000 0.773 54 S HN 1.296 nan 8.310 nan 0.000 0.507 55 G N 1.351 110.153 108.800 0.004 0.000 2.141 55 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.231 55 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.231 55 G C 0.496 175.393 174.900 -0.006 0.000 0.984 55 G CA 0.261 45.357 45.100 -0.007 0.000 0.660 55 G HN 0.559 nan 8.290 nan 0.000 0.525 56 N N -1.006 117.694 118.700 -0.000 0.000 2.354 56 N HA 0.148 4.887 4.740 -0.002 0.000 0.179 56 N C 0.367 175.850 175.510 -0.044 0.000 1.021 56 N CA 0.487 53.505 53.050 -0.055 0.000 0.887 56 N CB 0.232 38.618 38.487 -0.168 0.000 0.974 56 N HN 0.374 nan 8.380 nan 0.000 0.437 57 L N 1.437 122.672 121.223 0.021 0.000 2.343 57 L HA 0.383 4.721 4.340 -0.002 0.000 0.278 57 L C -0.838 176.061 176.870 0.049 0.000 0.996 57 L CA -0.537 54.334 54.840 0.052 0.000 0.831 57 L CB 1.683 43.819 42.059 0.129 0.000 1.232 57 L HN -0.307 nan 8.230 nan 0.000 0.413 58 V N 4.061 123.998 119.914 0.038 0.000 2.607 58 V HA 0.689 4.808 4.120 -0.002 0.000 0.289 58 V C 0.349 176.475 176.094 0.053 0.000 1.053 58 V CA -0.062 62.256 62.300 0.030 0.000 0.996 58 V CB 1.507 33.339 31.823 0.015 0.000 0.995 58 V HN 0.896 nan 8.190 nan 0.000 0.476 59 T N 4.680 119.256 114.554 0.037 0.000 2.840 59 T HA 0.484 4.833 4.350 -0.002 0.000 0.317 59 T C -2.950 171.730 174.700 -0.033 0.000 1.401 59 T CA -0.987 61.143 62.100 0.051 0.000 1.028 59 T CB 2.069 71.031 68.868 0.158 0.000 1.317 59 T HN 0.465 nan 8.240 nan 0.000 0.495 60 P HA 0.426 nan 4.420 nan 0.000 0.271 60 P C -0.901 176.237 177.300 -0.270 0.000 1.216 60 P CA -0.296 62.616 63.100 -0.314 0.000 0.771 60 P CB 0.362 31.644 31.700 -0.697 0.000 0.864 61 L N 4.792 125.939 121.223 -0.128 0.000 2.334 61 L HA 0.537 4.876 4.340 -0.002 0.000 0.272 61 L C -1.909 175.041 176.870 0.134 0.000 1.020 61 L CA -2.243 52.597 54.840 0.000 0.000 0.812 61 L CB 1.593 43.663 42.059 0.017 0.000 1.264 61 L HN 0.270 nan 8.230 nan 0.000 0.439 62 P HA 0.240 nan 4.420 nan 0.000 0.274 62 P C -1.079 176.247 177.300 0.043 0.000 1.237 62 P CA -0.186 62.912 63.100 -0.003 0.000 0.793 62 P CB 2.158 33.709 31.700 -0.247 0.000 0.977 63 V N 1.695 121.565 119.914 -0.073 0.000 3.178 63 V HA 0.469 4.588 4.120 -0.002 0.000 0.302 63 V C -1.347 174.703 176.094 -0.074 0.000 1.262 63 V CA -1.014 61.286 62.300 0.001 0.000 1.030 63 V CB 2.261 34.129 31.823 0.075 0.000 1.074 63 V HN 0.340 nan 8.190 nan 0.000 0.438 64 I N 5.497 126.018 120.570 -0.082 0.000 2.339 64 I HA 0.426 4.595 4.170 -0.002 0.000 0.290 64 I C -0.088 176.035 176.117 0.009 0.000 0.994 64 I CA -0.387 60.859 61.300 -0.088 0.000 1.191 64 I CB 1.540 39.333 38.000 -0.345 0.000 1.343 64 I HN 0.473 nan 8.210 nan 0.000 0.458 65 L N 4.914 126.148 121.223 0.017 0.000 2.569 65 L HA 0.854 5.193 4.340 -0.002 0.000 0.247 65 L C 0.501 177.004 176.870 -0.611 0.000 1.135 65 L CA -0.666 54.053 54.840 -0.200 0.000 0.812 65 L CB 0.964 42.889 42.059 -0.222 0.000 1.431 65 L HN 0.791 nan 8.230 nan 0.000 0.499 66 G N -0.270 108.161 108.800 -0.615 0.000 2.841 66 G HA2 0.064 4.023 3.960 -0.002 0.000 0.684 66 G HA3 0.064 4.023 3.960 -0.002 0.000 0.684 66 G C -0.572 174.308 174.900 -0.035 0.000 1.273 66 G CA -0.108 44.472 45.100 -0.868 0.000 0.811 66 G HN 1.067 nan 8.290 nan 0.000 0.631 67 H N -0.257 118.806 119.070 -0.011 0.000 3.826 67 H HA 0.233 4.788 4.556 -0.002 0.000 0.256 67 H C 0.188 175.603 175.328 0.144 0.000 1.087 67 H CA 0.438 56.543 56.048 0.095 0.000 1.166 67 H CB 0.684 30.493 29.762 0.078 0.000 1.362 67 H HN 0.564 nan 8.280 nan 0.000 0.803 68 E N 1.683 121.711 120.200 -0.287 0.000 2.089 68 E HA 0.614 4.963 4.350 -0.002 0.000 0.284 68 E C -0.824 175.799 176.600 0.038 0.000 1.023 68 E CA -0.239 56.132 56.400 -0.049 0.000 0.819 68 E CB 0.807 30.437 29.700 -0.116 0.000 1.076 68 E HN 0.527 nan 8.360 nan 0.000 0.396 69 A N 2.908 125.776 122.820 0.080 0.000 2.540 69 A HA 0.849 5.168 4.320 -0.002 0.000 0.291 69 A C -1.719 175.893 177.584 0.046 0.000 1.083 69 A CA -0.170 51.911 52.037 0.074 0.000 0.650 69 A CB 1.377 20.420 19.000 0.072 0.000 1.292 69 A HN 0.635 nan 8.150 nan 0.000 0.435 70 A N -0.973 121.861 122.820 0.023 0.000 2.574 70 A HA 0.979 5.298 4.320 -0.002 0.000 0.297 70 A C -0.093 177.466 177.584 -0.041 0.000 1.062 70 A CA 0.195 52.228 52.037 -0.006 0.000 0.686 70 A CB 1.310 20.304 19.000 -0.009 0.000 1.285 70 A HN 2.627 nan 8.150 nan 0.000 0.403 71 G N -0.455 108.312 108.800 -0.056 0.000 2.650 71 G HA2 0.609 4.568 3.960 -0.002 0.000 0.310 71 G HA3 0.609 4.568 3.960 -0.002 0.000 0.310 71 G C -1.773 173.087 174.900 -0.068 0.000 1.270 71 G CA -0.454 44.588 45.100 -0.096 0.000 0.810 71 G HN 0.832 nan 8.290 nan 0.000 0.493 72 I N 0.454 120.977 120.570 -0.079 0.000 2.533 72 I HA 0.342 4.511 4.170 -0.002 0.000 0.290 72 I C -0.115 175.986 176.117 -0.028 0.000 1.056 72 I CA -1.027 60.247 61.300 -0.043 0.000 1.057 72 I CB 2.474 40.452 38.000 -0.037 0.000 1.240 72 I HN 0.210 nan 8.210 nan 0.000 0.423 73 V N 6.000 125.909 119.914 -0.008 0.000 2.540 73 V HA 0.007 4.126 4.120 -0.002 0.000 0.297 73 V C 0.790 176.899 176.094 0.026 0.000 1.024 73 V CA 0.502 62.807 62.300 0.009 0.000 1.105 73 V CB 0.470 32.297 31.823 0.008 0.000 0.938 73 V HN 0.824 nan 8.190 nan 0.000 0.482 74 E N 3.325 123.556 120.200 0.051 0.000 3.522 74 E HA 0.196 4.545 4.350 -0.002 0.000 0.375 74 E C 0.425 177.048 176.600 0.038 0.000 0.507 74 E CA 0.208 56.652 56.400 0.073 0.000 1.936 74 E CB 0.932 30.730 29.700 0.163 0.000 2.246 74 E HN 0.722 nan 8.360 nan 0.000 0.492 75 S N 1.623 117.339 115.700 0.026 0.000 2.525 75 S HA 0.450 4.919 4.470 -0.002 0.000 0.278 75 S C 0.233 174.834 174.600 0.002 0.000 1.234 75 S CA -0.839 57.363 58.200 0.003 0.000 1.058 75 S CB 1.342 64.533 63.200 -0.015 0.000 0.983 75 S HN 0.324 nan 8.310 nan 0.000 0.495 76 V N 0.475 120.386 119.914 -0.005 0.000 2.617 76 V HA 0.898 5.016 4.120 -0.002 0.000 0.298 76 V C 0.805 176.884 176.094 -0.026 0.000 1.048 76 V CA -0.595 61.701 62.300 -0.007 0.000 0.964 76 V CB 0.567 32.389 31.823 -0.002 0.000 1.004 76 V HN 1.040 nan 8.190 nan 0.000 0.466 77 G N 1.390 110.168 108.800 -0.037 0.000 2.621 77 G HA2 0.338 4.297 3.960 -0.002 0.000 0.271 77 G HA3 0.338 4.297 3.960 -0.002 0.000 0.271 77 G C -0.208 174.629 174.900 -0.104 0.000 1.236 77 G CA -0.575 44.482 45.100 -0.071 0.000 0.958 77 G HN 0.945 nan 8.290 nan 0.000 0.512 78 E N -0.784 119.329 120.200 -0.145 0.000 2.398 78 E HA 0.331 4.680 4.350 -0.002 0.000 0.263 78 E C 1.318 177.737 176.600 -0.302 0.000 1.046 78 E CA 1.098 57.394 56.400 -0.174 0.000 0.908 78 E CB 0.511 30.112 29.700 -0.165 0.000 0.963 78 E HN 0.924 nan 8.360 nan 0.000 0.431 79 G N 2.376 111.041 108.800 -0.225 0.000 2.225 79 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.254 79 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.254 79 G C 0.248 175.147 174.900 -0.001 0.000 0.988 79 G CA 0.173 45.140 45.100 -0.222 0.000 0.625 79 G HN 0.497 nan 8.290 nan 0.000 0.527 80 V N 1.777 121.689 119.914 -0.004 0.000 2.421 80 V HA 0.450 4.569 4.120 -0.002 0.000 0.271 80 V C 1.499 177.624 176.094 0.052 0.000 1.031 80 V CA 1.617 63.961 62.300 0.074 0.000 1.032 80 V CB 1.162 33.007 31.823 0.037 0.000 1.009 80 V HN 0.457 nan 8.190 nan 0.000 0.477 81 T N 2.183 116.779 114.554 0.070 0.000 3.001 81 T HA -0.041 4.307 4.350 -0.002 0.000 0.251 81 T C 1.707 176.423 174.700 0.028 0.000 1.040 81 T CA 0.867 62.992 62.100 0.042 0.000 0.985 81 T CB 0.044 68.940 68.868 0.047 0.000 1.011 81 T HN 0.863 nan 8.240 nan 0.000 0.509 82 T N 0.201 114.772 114.554 0.028 0.000 3.014 82 T HA 0.261 4.610 4.350 -0.002 0.000 0.263 82 T C 0.656 175.362 174.700 0.010 0.000 1.078 82 T CA 0.617 62.725 62.100 0.014 0.000 1.135 82 T CB -0.326 68.547 68.868 0.009 0.000 0.895 82 T HN 0.322 nan 8.240 nan 0.000 0.480 83 V N -1.531 118.391 119.914 0.013 0.000 2.925 83 V HA 0.740 4.858 4.120 -0.002 0.000 0.311 83 V C -1.281 174.817 176.094 0.008 0.000 1.104 83 V CA -1.565 60.740 62.300 0.008 0.000 0.954 83 V CB 2.361 34.189 31.823 0.008 0.000 1.022 83 V HN 0.186 nan 8.190 nan 0.000 0.427 84 K N 2.398 122.801 120.400 0.005 0.000 2.295 84 K HA 0.674 4.992 4.320 -0.002 0.000 0.239 84 K C -2.930 173.672 176.600 0.004 0.000 0.991 84 K CA -2.084 54.205 56.287 0.003 0.000 0.845 84 K CB 1.947 34.448 32.500 0.002 0.000 1.197 84 K HN 0.414 nan 8.250 nan 0.000 0.441 85 P HA -0.098 nan 4.420 nan 0.000 0.267 85 P C 0.669 177.972 177.300 0.006 0.000 1.201 85 P CA 1.103 64.207 63.100 0.007 0.000 0.775 85 P CB 0.339 32.044 31.700 0.007 0.000 0.854 86 G N 0.769 109.573 108.800 0.007 0.000 2.284 86 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.261 86 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.261 86 G C -0.062 174.838 174.900 -0.000 0.000 0.997 86 G CA 0.218 45.320 45.100 0.004 0.000 0.621 86 G HN 0.539 nan 8.290 nan 0.000 0.534 87 D N 1.573 121.973 120.400 -0.001 0.000 2.399 87 D HA 0.470 5.109 4.640 -0.002 0.000 0.241 87 D C 0.789 177.084 176.300 -0.008 0.000 1.133 87 D CA 0.087 54.085 54.000 -0.003 0.000 0.890 87 D CB 0.610 41.409 40.800 -0.002 0.000 1.201 87 D HN 0.089 nan 8.370 nan 0.000 0.432 88 K N 0.816 121.210 120.400 -0.009 0.000 2.270 88 K HA 0.504 4.823 4.320 -0.002 0.000 0.276 88 K C -0.521 176.070 176.600 -0.014 0.000 1.023 88 K CA -0.530 55.748 56.287 -0.014 0.000 0.955 88 K CB 1.560 34.052 32.500 -0.014 0.000 0.975 88 K HN 0.175 nan 8.250 nan 0.000 0.471 89 V N 3.943 123.847 119.914 -0.017 0.000 3.012 89 V HA 0.458 4.577 4.120 -0.002 0.000 0.307 89 V C -1.281 174.806 176.094 -0.010 0.000 1.166 89 V CA -0.902 61.391 62.300 -0.013 0.000 0.974 89 V CB 2.345 34.163 31.823 -0.009 0.000 1.040 89 V HN 0.631 nan 8.190 nan 0.000 0.428 90 I N 6.544 127.112 120.570 -0.002 0.000 2.389 90 I HA 0.447 4.616 4.170 -0.002 0.000 0.288 90 I C -2.406 173.732 176.117 0.034 0.000 0.999 90 I CA -2.079 59.230 61.300 0.016 0.000 1.129 90 I CB 2.437 40.448 38.000 0.017 0.000 1.288 90 I HN 0.476 nan 8.210 nan 0.000 0.444 91 P HA 0.231 nan 4.420 nan 0.000 0.270 91 P C -1.095 176.279 177.300 0.123 0.000 1.223 91 P CA -0.138 63.011 63.100 0.081 0.000 0.785 91 P CB 0.589 32.345 31.700 0.095 0.000 0.923 92 L N 2.523 123.816 121.223 0.116 0.000 2.356 92 L HA 0.392 4.731 4.340 -0.002 0.000 0.277 92 L C 1.019 178.006 176.870 0.195 0.000 0.996 92 L CA -0.649 54.282 54.840 0.150 0.000 0.822 92 L CB 1.201 43.257 42.059 -0.005 0.000 1.256 92 L HN 0.417 nan 8.230 nan 0.000 0.413 93 F N -0.218 119.911 119.950 0.299 0.000 2.802 93 F HA 0.200 4.725 4.527 -0.002 0.000 0.300 93 F C 0.470 176.356 175.800 0.144 0.000 1.168 93 F CA -0.134 57.923 58.000 0.095 0.000 1.433 93 F CB -0.236 38.694 39.000 -0.117 0.000 1.115 93 F HN 0.266 nan 8.300 nan 0.000 0.582 94 T N 3.927 118.547 114.554 0.110 0.000 3.031 94 T HA 0.302 4.650 4.350 -0.002 0.000 0.305 94 T C -2.729 171.941 174.700 -0.050 0.000 0.985 94 T CA -1.363 60.774 62.100 0.062 0.000 1.008 94 T CB 2.430 71.389 68.868 0.153 0.000 1.005 94 T HN -0.174 nan 8.240 nan 0.000 0.444 95 P HA 0.146 nan 4.420 nan 0.000 0.273 95 P C -0.775 176.462 177.300 -0.105 0.000 1.250 95 P CA -0.414 62.635 63.100 -0.084 0.000 0.793 95 P CB 0.919 32.577 31.700 -0.071 0.000 1.011 96 Q N 0.680 120.420 119.800 -0.100 0.000 2.907 96 Q HA 0.221 4.560 4.340 -0.002 0.000 0.262 96 Q C 0.755 176.707 176.000 -0.080 0.000 0.997 96 Q CA -0.472 55.276 55.803 -0.091 0.000 0.797 96 Q CB -0.526 28.157 28.738 -0.093 0.000 1.228 96 Q HN 0.584 nan 8.270 nan 0.000 0.466 97 C N 1.122 120.373 119.300 -0.082 0.000 2.452 97 C HA 0.190 4.649 4.460 -0.002 0.000 0.300 97 C C 1.774 176.717 174.990 -0.079 0.000 1.509 97 C CA 0.572 59.539 59.018 -0.084 0.000 1.722 97 C CB -1.853 25.836 27.740 -0.086 0.000 1.591 97 C HN 1.045 nan 8.230 nan 0.000 0.592 98 G N 1.949 110.709 108.800 -0.067 0.000 3.019 98 G HA2 -0.496 3.463 3.960 -0.002 0.000 0.231 98 G HA3 -0.496 3.463 3.960 -0.002 0.000 0.231 98 G C 1.000 175.869 174.900 -0.051 0.000 1.225 98 G CA 1.475 46.540 45.100 -0.057 0.000 0.845 98 G HN 0.816 nan 8.290 nan 0.000 0.527 99 K N 0.715 121.081 120.400 -0.056 0.000 2.353 99 K HA 0.413 4.731 4.320 -0.002 0.000 0.195 99 K C 1.368 177.944 176.600 -0.041 0.000 1.031 99 K CA 0.623 56.881 56.287 -0.047 0.000 1.079 99 K CB -0.980 31.488 32.500 -0.053 0.000 0.857 99 K HN 1.118 nan 8.250 nan 0.000 0.535 100 C N 0.140 119.413 119.300 -0.044 0.000 2.520 100 C HA 0.437 4.896 4.460 -0.002 0.000 0.376 100 C C 1.892 176.866 174.990 -0.026 0.000 1.268 100 C CA -1.017 57.979 59.018 -0.037 0.000 2.414 100 C CB 1.305 29.017 27.740 -0.046 0.000 2.521 100 C HN 0.717 nan 8.230 nan 0.000 0.618 101 R N 1.048 121.537 120.500 -0.018 0.000 2.162 101 R HA -0.168 4.171 4.340 -0.002 0.000 0.245 101 R C 1.792 178.090 176.300 -0.003 0.000 1.129 101 R CA 2.939 59.034 56.100 -0.008 0.000 0.940 101 R CB -0.690 29.608 30.300 -0.003 0.000 0.875 101 R HN 0.821 nan 8.270 nan 0.000 0.437 102 V N -0.049 119.865 119.914 0.000 0.000 2.343 102 V HA -0.318 3.801 4.120 -0.002 0.000 0.247 102 V C 2.586 178.681 176.094 0.001 0.000 1.051 102 V CA 1.888 64.195 62.300 0.012 0.000 1.036 102 V CB -0.539 31.299 31.823 0.026 0.000 0.654 102 V HN 0.567 nan 8.190 nan 0.000 0.451 103 C N -0.299 118.993 119.300 -0.015 0.000 2.457 103 C HA -0.055 4.403 4.460 -0.002 0.000 0.278 103 C C 2.598 177.579 174.990 -0.016 0.000 1.309 103 C CA 0.475 59.480 59.018 -0.022 0.000 1.735 103 C CB -0.850 26.867 27.740 -0.037 0.000 1.992 103 C HN 0.472 nan 8.230 nan 0.000 0.493 104 K N 0.934 121.326 120.400 -0.015 0.000 2.486 104 K HA 0.014 4.333 4.320 -0.002 0.000 0.194 104 K C 0.400 176.997 176.600 -0.005 0.000 1.033 104 K CA 0.341 56.621 56.287 -0.012 0.000 1.004 104 K CB -0.368 32.124 32.500 -0.012 0.000 0.798 104 K HN 0.415 nan 8.250 nan 0.000 0.495 105 N N 2.238 120.937 118.700 -0.002 0.000 2.439 105 N HA 0.060 4.798 4.740 -0.002 0.000 0.249 105 N C -1.759 173.752 175.510 0.003 0.000 1.003 105 N CA -2.139 50.912 53.050 0.002 0.000 0.942 105 N CB 1.386 39.877 38.487 0.007 0.000 1.115 105 N HN -0.152 nan 8.380 nan 0.000 0.505 106 P HA -0.161 nan 4.420 nan 0.000 0.219 106 P C 0.313 177.614 177.300 0.002 0.000 1.144 106 P CA 1.265 64.366 63.100 0.003 0.000 0.806 106 P CB 0.651 32.353 31.700 0.004 0.000 0.771 107 E N -0.036 120.166 120.200 0.002 0.000 2.276 107 E HA 0.037 4.386 4.350 -0.002 0.000 0.193 107 E C 1.163 177.764 176.600 0.002 0.000 0.983 107 E CA 0.383 56.783 56.400 -0.001 0.000 0.861 107 E CB -0.076 29.624 29.700 0.000 0.000 0.817 107 E HN 0.377 nan 8.360 nan 0.000 0.485 108 S N 1.612 117.320 115.700 0.012 0.000 2.646 108 S HA 0.314 4.783 4.470 -0.002 0.000 0.276 108 S C 0.753 175.376 174.600 0.039 0.000 1.222 108 S CA -0.594 57.623 58.200 0.028 0.000 1.014 108 S CB 1.366 64.588 63.200 0.038 0.000 0.991 108 S HN 0.186 nan 8.310 nan 0.000 0.533 109 N N -0.438 118.306 118.700 0.073 0.000 2.129 109 N HA -0.069 4.670 4.740 -0.002 0.000 0.222 109 N C -0.509 175.078 175.510 0.127 0.000 1.303 109 N CA -0.195 52.898 53.050 0.072 0.000 0.897 109 N CB -0.397 38.126 38.487 0.060 0.000 1.093 109 N HN 0.653 nan 8.380 nan 0.000 0.501 110 Y N 3.053 123.364 120.300 0.018 0.000 2.517 110 Y HA 0.226 4.775 4.550 -0.002 0.000 0.341 110 Y C 0.354 176.260 175.900 0.010 0.000 1.247 110 Y CA -1.009 57.108 58.100 0.029 0.000 1.774 110 Y CB -0.820 37.659 38.460 0.032 0.000 1.641 110 Y HN 0.240 nan 8.280 nan 0.000 0.457 111 C N 6.343 125.570 119.300 -0.122 0.000 2.653 111 C HA 0.025 4.484 4.460 -0.002 0.000 0.421 111 C C 1.917 176.733 174.990 -0.290 0.000 1.334 111 C CA -0.849 58.073 59.018 -0.161 0.000 1.885 111 C CB -0.631 27.040 27.740 -0.114 0.000 2.645 111 C HN 0.933 nan 8.230 nan 0.000 0.601 112 L N 4.411 125.514 121.223 -0.200 0.000 2.270 112 L HA -0.113 4.226 4.340 -0.002 0.000 0.217 112 L C 2.276 179.046 176.870 -0.166 0.000 1.107 112 L CA 1.825 56.558 54.840 -0.178 0.000 0.772 112 L CB -0.736 41.266 42.059 -0.096 0.000 0.902 112 L HN 0.763 nan 8.230 nan 0.000 0.439 113 K N 0.259 120.568 120.400 -0.152 0.000 2.404 113 K HA 0.025 4.344 4.320 -0.002 0.000 0.194 113 K C 0.584 177.108 176.600 -0.126 0.000 1.023 113 K CA -0.219 55.997 56.287 -0.117 0.000 1.094 113 K CB -0.356 32.087 32.500 -0.094 0.000 0.841 113 K HN 0.558 nan 8.250 nan 0.000 0.523 114 N N 0.671 119.256 118.700 -0.191 0.000 2.340 114 N HA -0.098 4.640 4.740 -0.002 0.000 0.236 114 N C -0.059 175.385 175.510 -0.109 0.000 1.296 114 N CA 0.085 53.034 53.050 -0.168 0.000 0.896 114 N CB 0.512 38.812 38.487 -0.311 0.000 1.127 114 N HN -0.190 nan 8.380 nan 0.000 0.442 115 D N -0.527 119.835 120.400 -0.063 0.000 2.593 115 D HA 0.124 4.763 4.640 -0.002 0.000 0.241 115 D C 0.461 176.757 176.300 -0.006 0.000 1.257 115 D CA -0.324 53.655 54.000 -0.035 0.000 0.828 115 D CB 0.040 40.820 40.800 -0.034 0.000 1.049 115 D HN 0.532 nan 8.370 nan 0.000 0.490 116 L N -0.637 120.602 121.223 0.026 0.000 2.221 116 L HA 0.398 4.737 4.340 -0.002 0.000 0.202 116 L C 2.127 179.069 176.870 0.120 0.000 1.074 116 L CA 1.653 56.547 54.840 0.089 0.000 0.795 116 L CB -0.762 41.405 42.059 0.180 0.000 0.960 116 L HN 0.103 nan 8.230 nan 0.000 0.458 117 G N 0.093 108.984 108.800 0.151 0.000 2.469 117 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.219 117 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.219 117 G C 0.462 175.410 174.900 0.079 0.000 1.150 117 G CA 1.105 46.293 45.100 0.148 0.000 0.763 117 G HN 0.532 nan 8.290 nan 0.000 0.561 118 N N -0.549 118.182 118.700 0.053 0.000 2.969 118 N HA 0.298 5.037 4.740 -0.002 0.000 0.230 118 N C -3.164 172.366 175.510 0.034 0.000 1.397 118 N CA -0.993 52.080 53.050 0.040 0.000 0.762 118 N CB 1.287 39.793 38.487 0.032 0.000 1.495 118 N HN -0.138 nan 8.380 nan 0.000 0.583 119 P HA 0.229 nan 4.420 nan 0.000 0.267 119 P C 0.203 177.527 177.300 0.041 0.000 1.205 119 P CA -0.175 62.951 63.100 0.044 0.000 0.765 119 P CB 0.955 32.692 31.700 0.063 0.000 0.828 120 R N 2.188 122.720 120.500 0.054 0.000 2.195 120 R HA 0.193 4.532 4.340 -0.002 0.000 0.197 120 R C 1.145 177.533 176.300 0.147 0.000 0.990 120 R CA 0.578 56.725 56.100 0.078 0.000 1.048 120 R CB -0.115 30.224 30.300 0.065 0.000 0.997 120 R HN 0.775 nan 8.270 nan 0.000 0.502 121 G N 2.153 111.048 108.800 0.158 0.000 2.182 121 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.248 121 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.248 121 G C 0.175 175.278 174.900 0.338 0.000 1.042 121 G CA 0.667 45.936 45.100 0.282 0.000 0.775 121 G HN 0.487 nan 8.290 nan 0.000 0.501 122 T N -3.054 111.587 114.554 0.144 0.000 2.724 122 T HA 0.820 5.169 4.350 -0.002 0.000 0.274 122 T C 0.634 175.190 174.700 -0.239 0.000 0.984 122 T CA -0.878 61.221 62.100 -0.002 0.000 1.024 122 T CB 2.051 70.936 68.868 0.027 0.000 1.320 122 T HN 0.392 nan 8.240 nan 0.000 0.555 123 L N 0.005 121.023 121.223 -0.342 0.000 2.569 123 L HA 0.408 4.746 4.340 -0.002 0.000 0.247 123 L C 0.768 177.559 176.870 -0.131 0.000 1.135 123 L CA -1.095 53.572 54.840 -0.289 0.000 0.812 123 L CB 0.506 42.393 42.059 -0.286 0.000 1.431 123 L HN 0.741 nan 8.230 nan 0.000 0.499 124 Q N 1.475 121.221 119.800 -0.090 0.000 3.107 124 Q HA 0.001 4.340 4.340 -0.002 0.000 0.268 124 Q C -0.917 175.058 176.000 -0.042 0.000 1.382 124 Q CA 0.168 55.936 55.803 -0.059 0.000 0.927 124 Q CB -0.274 28.432 28.738 -0.053 0.000 1.755 124 Q HN 0.509 nan 8.270 nan 0.000 0.545 125 D N -1.945 118.431 120.400 -0.040 0.000 2.788 125 D HA 0.006 4.645 4.640 -0.002 0.000 0.447 125 D C 0.821 177.110 176.300 -0.018 0.000 1.215 125 D CA 0.468 54.453 54.000 -0.024 0.000 1.028 125 D CB -0.669 40.120 40.800 -0.018 0.000 1.694 125 D HN 0.335 nan 8.370 nan 0.000 0.352 126 G N 0.390 109.179 108.800 -0.018 0.000 2.176 126 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.253 126 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.253 126 G C 0.406 175.309 174.900 0.005 0.000 0.979 126 G CA 0.800 45.902 45.100 0.003 0.000 0.641 126 G HN 1.095 nan 8.290 nan 0.000 0.530 127 T N -1.638 112.905 114.554 -0.018 0.000 2.918 127 T HA 0.797 5.146 4.350 -0.002 0.000 0.286 127 T C 0.063 174.750 174.700 -0.021 0.000 1.026 127 T CA -0.755 61.337 62.100 -0.013 0.000 1.031 127 T CB 2.555 71.410 68.868 -0.020 0.000 1.046 127 T HN 0.458 nan 8.240 nan 0.000 0.479 128 R N 0.235 120.754 120.500 0.031 0.000 2.674 128 R HA 0.599 4.938 4.340 -0.002 0.000 0.266 128 R C 0.668 177.014 176.300 0.076 0.000 1.016 128 R CA -1.113 55.077 56.100 0.150 0.000 1.062 128 R CB 0.845 31.227 30.300 0.137 0.000 1.142 128 R HN 0.443 nan 8.270 nan 0.000 0.517 129 R N 1.095 121.611 120.500 0.027 0.000 2.600 129 R HA 0.245 4.583 4.340 -0.002 0.000 0.392 129 R C -0.974 175.036 176.300 -0.484 0.000 1.032 129 R CA -0.013 55.915 56.100 -0.286 0.000 1.139 129 R CB 0.466 30.523 30.300 -0.404 0.000 1.400 129 R HN 0.356 nan 8.270 nan 0.000 0.566 130 F N -0.085 119.852 119.950 -0.022 0.000 2.588 130 F HA 0.509 5.034 4.527 -0.002 0.000 0.310 130 F C 0.350 176.128 175.800 -0.036 0.000 1.082 130 F CA -0.883 57.085 58.000 -0.054 0.000 0.929 130 F CB 2.116 41.044 39.000 -0.119 0.000 1.254 130 F HN -0.233 nan 8.300 nan 0.000 0.455 131 T N -1.108 113.564 114.554 0.196 0.000 2.909 131 T HA 0.642 4.990 4.350 -0.002 0.000 0.299 131 T C -1.484 173.294 174.700 0.130 0.000 1.073 131 T CA -0.958 61.216 62.100 0.124 0.000 0.999 131 T CB 1.558 70.479 68.868 0.088 0.000 1.098 131 T HN 0.992 nan 8.240 nan 0.000 0.477 132 C N 2.769 122.150 119.300 0.136 0.000 2.931 132 C HA 0.684 5.143 4.460 -0.002 0.000 0.370 132 C C 0.453 175.579 174.990 0.226 0.000 1.071 132 C CA -0.518 58.605 59.018 0.174 0.000 1.266 132 C CB 0.240 28.083 27.740 0.172 0.000 1.691 132 C HN 1.145 nan 8.230 nan 0.000 0.511 133 R N 3.556 124.167 120.500 0.184 0.000 3.627 133 R HA -0.169 4.170 4.340 -0.002 0.000 0.281 133 R C 1.293 177.662 176.300 0.114 0.000 1.140 133 R CA 1.724 57.909 56.100 0.142 0.000 0.761 133 R CB -1.613 28.777 30.300 0.149 0.000 1.181 133 R HN 2.427 nan 8.270 nan 0.000 0.472 134 G N -1.187 107.675 108.800 0.103 0.000 2.176 134 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.253 134 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.253 134 G C 0.068 175.023 174.900 0.091 0.000 0.979 134 G CA 0.684 45.833 45.100 0.081 0.000 0.641 134 G HN 0.349 nan 8.290 nan 0.000 0.530 135 K N 1.239 121.715 120.400 0.126 0.000 2.203 135 K HA 0.560 4.879 4.320 -0.002 0.000 0.251 135 K C -2.625 174.036 176.600 0.102 0.000 0.944 135 K CA -1.997 54.367 56.287 0.129 0.000 0.829 135 K CB 2.717 35.339 32.500 0.204 0.000 1.125 135 K HN 0.043 nan 8.250 nan 0.000 0.430 136 P HA 0.267 nan 4.420 nan 0.000 0.288 136 P C -0.797 176.480 177.300 -0.037 0.000 1.267 136 P CA -0.383 62.727 63.100 0.017 0.000 0.815 136 P CB 0.867 32.559 31.700 -0.014 0.000 0.989 137 I N 3.252 123.812 120.570 -0.018 0.000 2.441 137 I HA 0.301 4.470 4.170 -0.002 0.000 0.295 137 I C 0.850 176.968 176.117 0.001 0.000 0.994 137 I CA -0.904 60.364 61.300 -0.053 0.000 1.144 137 I CB 0.641 38.579 38.000 -0.103 0.000 1.314 137 I HN 0.426 nan 8.210 nan 0.000 0.445 138 H N 4.274 123.402 119.070 0.098 0.000 2.551 138 H HA 0.311 4.866 4.556 -0.002 0.000 0.358 138 H C 0.110 175.562 175.328 0.207 0.000 1.151 138 H CA -0.005 56.161 56.048 0.196 0.000 1.374 138 H CB 0.629 30.485 29.762 0.156 0.000 1.473 138 H HN 0.401 nan 8.280 nan 0.000 0.574 139 H N 0.881 120.179 119.070 0.380 0.000 2.508 139 H HA 0.161 4.716 4.556 -0.002 0.000 0.358 139 H C -0.803 174.720 175.328 0.324 0.000 1.212 139 H CA -0.325 55.942 56.048 0.364 0.000 1.356 139 H CB 1.364 31.316 29.762 0.316 0.000 1.525 139 H HN 0.412 nan 8.280 nan 0.000 0.578 140 F N 1.624 121.721 119.950 0.244 0.000 2.507 140 F HA 0.206 4.732 4.527 -0.002 0.000 0.328 140 F C 0.167 176.054 175.800 0.145 0.000 1.136 140 F CA -0.832 57.255 58.000 0.144 0.000 0.930 140 F CB 0.394 39.441 39.000 0.078 0.000 1.166 140 F HN 0.596 nan 8.300 nan 0.000 0.436 141 L N 5.751 126.669 121.223 -0.508 0.000 4.137 141 L HA -0.292 4.047 4.340 -0.002 0.000 0.421 141 L C 1.191 177.992 176.870 -0.115 0.000 1.162 141 L CA 0.993 55.574 54.840 -0.432 0.000 0.978 141 L CB -1.779 39.829 42.059 -0.752 0.000 1.957 141 L HN 1.288 nan 8.230 nan 0.000 0.978 142 G N -0.954 107.847 108.800 0.002 0.000 2.203 142 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.263 142 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.263 142 G C 0.637 175.616 174.900 0.132 0.000 1.012 142 G CA 1.359 46.492 45.100 0.056 0.000 0.749 142 G HN 0.628 nan 8.290 nan 0.000 0.512 143 T N -4.615 110.043 114.554 0.173 0.000 3.174 143 T HA 0.435 4.784 4.350 -0.002 0.000 0.252 143 T C 1.267 176.112 174.700 0.241 0.000 0.984 143 T CA 1.015 63.229 62.100 0.192 0.000 1.113 143 T CB 0.200 69.171 68.868 0.173 0.000 1.088 143 T HN 1.206 nan 8.240 nan 0.000 0.442 144 S N 2.251 118.095 115.700 0.240 0.000 3.524 144 S HA -0.153 4.316 4.470 -0.002 0.000 0.377 144 S C 0.972 175.619 174.600 0.080 0.000 0.949 144 S CA 0.772 59.072 58.200 0.167 0.000 1.264 144 S CB -1.789 61.513 63.200 0.170 0.000 0.918 144 S HN 0.991 nan 8.310 nan 0.000 0.517 145 T N -2.281 112.297 114.554 0.041 0.000 3.194 145 T HA 0.191 4.540 4.350 -0.002 0.000 0.251 145 T C 0.335 175.158 174.700 0.204 0.000 1.132 145 T CA 0.026 62.159 62.100 0.055 0.000 1.028 145 T CB -0.339 68.566 68.868 0.061 0.000 0.976 145 T HN 0.334 nan 8.240 nan 0.000 0.535 146 F N 2.514 122.515 119.950 0.085 0.000 2.752 146 F HA 0.674 5.200 4.527 -0.002 0.000 0.332 146 F C 0.734 176.582 175.800 0.080 0.000 1.188 146 F CA -1.623 56.493 58.000 0.193 0.000 1.296 146 F CB -0.888 38.164 39.000 0.087 0.000 1.526 146 F HN 0.161 nan 8.300 nan 0.000 0.576 147 S N -0.402 115.303 115.700 0.008 0.000 2.537 147 S HA 0.279 4.748 4.470 -0.002 0.000 0.271 147 S C 0.588 174.963 174.600 -0.375 0.000 1.148 147 S CA -0.480 57.628 58.200 -0.154 0.000 0.868 147 S CB 1.481 64.605 63.200 -0.127 0.000 1.115 147 S HN 0.415 nan 8.310 nan 0.000 0.461 148 Q N 0.776 120.373 119.800 -0.337 0.000 2.291 148 Q HA 0.052 4.391 4.340 -0.002 0.000 0.205 148 Q C -0.760 174.835 176.000 -0.676 0.000 0.970 148 Q CA 1.262 56.763 55.803 -0.504 0.000 0.876 148 Q CB 0.118 28.753 28.738 -0.172 0.000 0.935 148 Q HN 0.611 nan 8.270 nan 0.000 0.455 149 Y N -1.817 118.389 120.300 -0.157 0.000 2.534 149 Y HA 0.446 4.995 4.550 -0.002 0.000 0.345 149 Y C -0.333 175.609 175.900 0.071 0.000 1.031 149 Y CA -0.760 57.303 58.100 -0.062 0.000 1.022 149 Y CB 2.673 41.128 38.460 -0.008 0.000 1.292 149 Y HN -0.363 nan 8.280 nan 0.000 0.459 150 T N 1.633 116.322 114.554 0.226 0.000 2.932 150 T HA 0.626 4.974 4.350 -0.002 0.000 0.318 150 T C -2.048 172.756 174.700 0.173 0.000 1.265 150 T CA -0.547 61.733 62.100 0.299 0.000 1.036 150 T CB 0.972 69.984 68.868 0.241 0.000 1.209 150 T HN 0.342 nan 8.240 nan 0.000 0.484 151 V N 4.371 124.352 119.914 0.111 0.000 2.398 151 V HA 0.728 4.847 4.120 -0.002 0.000 0.286 151 V C -0.098 176.051 176.094 0.092 0.000 1.026 151 V CA -0.529 61.802 62.300 0.051 0.000 0.868 151 V CB 1.381 33.180 31.823 -0.040 0.000 0.982 151 V HN 0.755 nan 8.190 nan 0.000 0.443 152 V N 2.787 122.740 119.914 0.065 0.000 3.046 152 V HA 0.477 4.596 4.120 -0.002 0.000 0.316 152 V C -0.216 175.893 176.094 0.024 0.000 1.104 152 V CA -0.938 61.397 62.300 0.058 0.000 1.006 152 V CB 2.301 34.166 31.823 0.068 0.000 1.058 152 V HN 0.818 nan 8.190 nan 0.000 0.440 153 D N 0.838 121.244 120.400 0.009 0.000 2.360 153 D HA 0.084 4.723 4.640 -0.002 0.000 0.242 153 D C 0.894 177.206 176.300 0.020 0.000 1.184 153 D CA -0.033 53.974 54.000 0.010 0.000 0.930 153 D CB 1.428 42.221 40.800 -0.012 0.000 1.161 153 D HN 0.774 nan 8.370 nan 0.000 0.447 154 E N 0.742 120.964 120.200 0.036 0.000 2.107 154 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 154 E C 1.210 177.809 176.600 -0.003 0.000 0.982 154 E CA 0.681 57.101 56.400 0.033 0.000 0.809 154 E CB 0.101 29.848 29.700 0.078 0.000 0.756 154 E HN 0.395 nan 8.360 nan 0.000 0.459 155 N N 0.338 119.021 118.700 -0.029 0.000 2.571 155 N HA -0.058 4.681 4.740 -0.002 0.000 0.189 155 N C 0.425 175.906 175.510 -0.049 0.000 1.154 155 N CA 0.901 53.920 53.050 -0.050 0.000 0.907 155 N CB 0.260 38.703 38.487 -0.073 0.000 0.977 155 N HN 0.084 nan 8.380 nan 0.000 0.449 156 A N -0.441 122.362 122.820 -0.029 0.000 2.701 156 A HA 0.533 4.852 4.320 -0.002 0.000 0.297 156 A C -0.482 177.100 177.584 -0.003 0.000 1.197 156 A CA -0.487 51.538 52.037 -0.020 0.000 0.963 156 A CB 0.228 19.227 19.000 -0.002 0.000 1.175 156 A HN 0.110 nan 8.150 nan 0.000 0.531 157 V N 0.134 120.040 119.914 -0.013 0.000 2.733 157 V HA 0.743 4.862 4.120 -0.002 0.000 0.306 157 V C -0.724 175.359 176.094 -0.018 0.000 1.084 157 V CA -0.097 62.201 62.300 -0.003 0.000 0.905 157 V CB 1.806 33.634 31.823 0.008 0.000 1.010 157 V HN 0.715 nan 8.190 nan 0.000 0.424 158 A N 5.309 128.117 122.820 -0.020 0.000 2.365 158 A HA 0.769 5.087 4.320 -0.002 0.000 0.318 158 A C -0.687 176.885 177.584 -0.020 0.000 1.091 158 A CA -0.792 51.227 52.037 -0.029 0.000 0.763 158 A CB 1.509 20.480 19.000 -0.049 0.000 1.248 158 A HN 0.773 nan 8.150 nan 0.000 0.442 159 K N 2.028 122.417 120.400 -0.019 0.000 2.297 159 K HA 0.510 4.829 4.320 -0.002 0.000 0.286 159 K C -0.288 176.302 176.600 -0.017 0.000 1.053 159 K CA -0.158 56.120 56.287 -0.014 0.000 0.940 159 K CB 0.233 32.727 32.500 -0.010 0.000 1.019 159 K HN 0.678 nan 8.250 nan 0.000 0.475 160 I N -0.747 119.813 120.570 -0.017 0.000 3.100 160 I HA 0.425 4.594 4.170 -0.002 0.000 0.312 160 I C -0.295 175.815 176.117 -0.012 0.000 1.063 160 I CA -1.198 60.091 61.300 -0.018 0.000 1.031 160 I CB 1.333 39.318 38.000 -0.025 0.000 1.243 160 I HN 0.495 nan 8.210 nan 0.000 0.483 161 D N 1.426 121.821 120.400 -0.007 0.000 2.493 161 D HA 0.225 4.864 4.640 -0.002 0.000 0.240 161 D C 1.156 177.456 176.300 -0.001 0.000 1.142 161 D CA 0.791 54.790 54.000 -0.002 0.000 0.872 161 D CB 1.595 42.399 40.800 0.006 0.000 1.173 161 D HN 0.727 nan 8.370 nan 0.000 0.467 162 A N 4.134 126.954 122.820 -0.002 0.000 1.869 162 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 162 A C 2.099 179.684 177.584 0.002 0.000 1.203 162 A CA 2.035 54.072 52.037 -0.001 0.000 0.638 162 A CB -1.231 17.768 19.000 -0.002 0.000 0.831 162 A HN 0.756 nan 8.150 nan 0.000 0.450 163 A N -0.200 122.623 122.820 0.005 0.000 2.248 163 A HA 0.288 4.607 4.320 -0.002 0.000 0.210 163 A C 1.154 178.752 177.584 0.023 0.000 1.174 163 A CA 0.618 52.661 52.037 0.009 0.000 0.750 163 A CB -0.818 18.184 19.000 0.005 0.000 0.780 163 A HN 0.354 nan 8.150 nan 0.000 0.478 164 S N 1.747 117.462 115.700 0.025 0.000 2.575 164 S HA 0.213 4.682 4.470 -0.002 0.000 0.295 164 S C -2.467 172.152 174.600 0.032 0.000 1.267 164 S CA -0.277 57.946 58.200 0.037 0.000 1.074 164 S CB 0.229 63.429 63.200 -0.000 0.000 0.829 164 S HN 0.238 nan 8.310 nan 0.000 0.497 165 P HA 0.144 nan 4.420 nan 0.000 0.266 165 P C 0.564 177.860 177.300 -0.006 0.000 1.419 165 P CA -0.034 63.097 63.100 0.052 0.000 1.112 165 P CB 0.001 31.774 31.700 0.121 0.000 1.438 166 L N 1.691 122.909 121.223 -0.008 0.000 2.263 166 L HA -0.220 4.119 4.340 -0.002 0.000 0.216 166 L C 1.222 178.082 176.870 -0.016 0.000 1.111 166 L CA 1.578 56.406 54.840 -0.020 0.000 0.773 166 L CB -0.560 41.496 42.059 -0.005 0.000 0.906 166 L HN 0.295 nan 8.230 nan 0.000 0.439 167 E N -0.849 119.349 120.200 -0.004 0.000 2.479 167 E HA 0.001 4.349 4.350 -0.002 0.000 0.193 167 E C 1.326 177.916 176.600 -0.016 0.000 1.049 167 E CA 0.238 56.641 56.400 0.005 0.000 0.870 167 E CB 0.236 29.946 29.700 0.017 0.000 0.944 167 E HN 0.404 nan 8.360 nan 0.000 0.492 168 K N -0.380 119.987 120.400 -0.056 0.000 2.378 168 K HA 0.185 4.504 4.320 -0.002 0.000 0.222 168 K C 1.771 178.212 176.600 -0.265 0.000 1.178 168 K CA 0.126 56.352 56.287 -0.103 0.000 0.827 168 K CB -0.325 32.167 32.500 -0.014 0.000 1.412 168 K HN -0.123 nan 8.250 nan 0.000 0.443 169 V N 3.237 122.894 119.914 -0.429 0.000 2.527 169 V HA -0.317 3.802 4.120 -0.002 0.000 0.255 169 V C 2.452 178.404 176.094 -0.237 0.000 1.081 169 V CA 2.205 64.195 62.300 -0.515 0.000 1.092 169 V CB -0.760 30.804 31.823 -0.432 0.000 0.673 169 V HN 0.646 nan 8.190 nan 0.000 0.470 170 C N -1.470 117.757 119.300 -0.121 0.000 2.409 170 C HA -0.118 4.341 4.460 -0.002 0.000 0.288 170 C C 2.380 177.366 174.990 -0.006 0.000 1.395 170 C CA 0.290 59.286 59.018 -0.036 0.000 1.792 170 C CB -1.822 25.921 27.740 0.005 0.000 1.847 170 C HN 0.539 nan 8.230 nan 0.000 0.534 171 L N 0.825 122.025 121.223 -0.038 0.000 2.079 171 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 171 L C 2.616 179.548 176.870 0.102 0.000 1.081 171 L CA 1.720 56.575 54.840 0.024 0.000 0.752 171 L CB -0.522 41.529 42.059 -0.013 0.000 0.896 171 L HN 0.368 nan 8.230 nan 0.000 0.433 172 I N -0.024 120.579 120.570 0.056 0.000 3.164 172 I HA -0.150 4.019 4.170 -0.002 0.000 0.278 172 I C 2.015 178.233 176.117 0.168 0.000 1.320 172 I CA 0.736 62.115 61.300 0.132 0.000 1.422 172 I CB -0.549 37.470 38.000 0.032 0.000 1.066 172 I HN 0.219 nan 8.210 nan 0.000 0.503 173 G N -0.926 107.979 108.800 0.175 0.000 3.042 173 G HA2 0.075 4.033 3.960 -0.002 0.000 0.212 173 G HA3 0.075 4.033 3.960 -0.002 0.000 0.212 173 G C 0.637 175.758 174.900 0.370 0.000 1.166 173 G CA 0.621 45.873 45.100 0.255 0.000 0.767 173 G HN 0.537 nan 8.290 nan 0.000 0.546 174 C N -3.045 116.452 119.300 0.328 0.000 3.453 174 C HA 0.321 4.780 4.460 -0.002 0.000 0.124 174 C C 2.725 177.863 174.990 0.246 0.000 2.831 174 C CA 1.403 60.636 59.018 0.358 0.000 0.813 174 C CB -0.616 27.330 27.740 0.343 0.000 1.806 174 C HN 0.566 nan 8.230 nan 0.000 0.619 175 G N 0.923 109.832 108.800 0.183 0.000 2.759 175 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.224 175 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.224 175 G C 1.249 176.262 174.900 0.189 0.000 1.173 175 G CA 2.162 47.360 45.100 0.163 0.000 0.770 175 G HN 0.811 nan 8.290 nan 0.000 0.626 176 F N 1.801 121.787 119.950 0.061 0.000 2.094 176 F HA 0.043 4.569 4.527 -0.002 0.000 0.291 176 F C 3.063 178.922 175.800 0.098 0.000 1.109 176 F CA 1.693 59.701 58.000 0.013 0.000 1.221 176 F CB -0.519 38.420 39.000 -0.101 0.000 1.014 176 F HN 0.175 nan 8.300 nan 0.000 0.473 177 S N -0.179 115.598 115.700 0.128 0.000 2.387 177 S HA -0.231 4.238 4.470 -0.002 0.000 0.230 177 S C 1.898 176.727 174.600 0.382 0.000 1.035 177 S CA 1.850 60.184 58.200 0.224 0.000 1.014 177 S CB -0.888 62.493 63.200 0.302 0.000 0.836 177 S HN 0.497 nan 8.310 nan 0.000 0.466 178 T N 1.710 116.426 114.554 0.270 0.000 2.590 178 T HA -0.014 4.335 4.350 -0.002 0.000 0.257 178 T C 2.177 176.943 174.700 0.110 0.000 1.080 178 T CA 1.312 63.546 62.100 0.223 0.000 1.180 178 T CB -1.188 67.790 68.868 0.185 0.000 0.865 178 T HN 0.511 nan 8.240 nan 0.000 0.403 179 G N 0.052 108.871 108.800 0.033 0.000 2.491 179 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 179 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 179 G C 1.454 176.273 174.900 -0.135 0.000 1.180 179 G CA 1.232 46.301 45.100 -0.052 0.000 0.774 179 G HN 0.542 nan 8.290 nan 0.000 0.562 180 Y N 1.758 121.839 120.300 -0.365 0.000 2.145 180 Y HA -0.002 4.547 4.550 -0.002 0.000 0.286 180 Y C 2.842 178.621 175.900 -0.203 0.000 1.145 180 Y CA 1.873 59.724 58.100 -0.415 0.000 1.148 180 Y CB -0.500 37.414 38.460 -0.910 0.000 0.981 180 Y HN 0.132 nan 8.280 nan 0.000 0.507 181 G N -1.401 107.477 108.800 0.130 0.000 2.443 181 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.219 181 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.219 181 G C 1.768 176.550 174.900 -0.196 0.000 1.131 181 G CA 0.918 45.937 45.100 -0.135 0.000 0.775 181 G HN 0.436 nan 8.290 nan 0.000 0.547 182 S N 0.885 116.541 115.700 -0.074 0.000 2.382 182 S HA 0.008 4.476 4.470 -0.002 0.000 0.228 182 S C 2.714 177.332 174.600 0.031 0.000 1.027 182 S CA 1.196 59.400 58.200 0.007 0.000 0.991 182 S CB -0.214 63.032 63.200 0.078 0.000 0.823 182 S HN 0.569 nan 8.310 nan 0.000 0.469 183 A N 0.735 123.463 122.820 -0.154 0.000 1.878 183 A HA 0.102 4.421 4.320 -0.002 0.000 0.213 183 A C 2.314 179.766 177.584 -0.220 0.000 1.192 183 A CA 0.926 52.861 52.037 -0.169 0.000 0.619 183 A CB -0.762 17.935 19.000 -0.505 0.000 0.837 183 A HN 0.313 nan 8.150 nan 0.000 0.446 184 V N 1.110 120.817 119.914 -0.345 0.000 2.358 184 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 184 V C 1.888 177.848 176.094 -0.223 0.000 1.047 184 V CA 2.122 64.228 62.300 -0.324 0.000 1.035 184 V CB -0.624 30.917 31.823 -0.470 0.000 0.658 184 V HN 0.615 nan 8.190 nan 0.000 0.452 185 N N -1.162 117.392 118.700 -0.243 0.000 2.460 185 N HA 0.067 4.806 4.740 -0.002 0.000 0.193 185 N C 1.519 176.949 175.510 -0.133 0.000 1.080 185 N CA 0.759 53.679 53.050 -0.215 0.000 0.869 185 N CB 0.811 39.080 38.487 -0.364 0.000 1.201 185 N HN 0.345 nan 8.380 nan 0.000 0.457 186 V N 1.460 121.320 119.914 -0.090 0.000 2.341 186 V HA 0.121 4.240 4.120 -0.002 0.000 0.240 186 V C 2.475 178.582 176.094 0.021 0.000 1.035 186 V CA 1.604 63.892 62.300 -0.020 0.000 1.033 186 V CB -0.853 30.981 31.823 0.019 0.000 0.678 186 V HN 0.192 nan 8.190 nan 0.000 0.464 187 A N -0.981 121.873 122.820 0.058 0.000 1.898 187 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 187 A C 1.167 178.749 177.584 -0.003 0.000 1.181 187 A CA 1.101 53.175 52.037 0.063 0.000 0.620 187 A CB -0.343 18.690 19.000 0.055 0.000 0.819 187 A HN 0.589 nan 8.150 nan 0.000 0.442 188 K N -0.737 119.596 120.400 -0.111 0.000 3.585 188 K HA -0.100 4.219 4.320 -0.002 0.000 0.275 188 K C -0.531 175.895 176.600 -0.290 0.000 1.026 188 K CA 0.285 56.493 56.287 -0.133 0.000 0.800 188 K CB -2.141 30.345 32.500 -0.025 0.000 1.401 188 K HN 0.262 nan 8.250 nan 0.000 0.453 189 V N 1.400 120.979 119.914 -0.557 0.000 2.901 189 V HA -0.008 4.111 4.120 -0.002 0.000 0.307 189 V C 1.333 177.218 176.094 -0.349 0.000 1.084 189 V CA 0.752 62.489 62.300 -0.940 0.000 1.184 189 V CB 1.098 32.551 31.823 -0.617 0.000 0.941 189 V HN 0.596 nan 8.190 nan 0.000 0.493 190 T N 2.957 117.435 114.554 -0.126 0.000 2.925 190 T HA 0.550 4.899 4.350 -0.002 0.000 0.285 190 T C -2.838 171.902 174.700 0.067 0.000 1.021 190 T CA -2.459 59.687 62.100 0.077 0.000 1.042 190 T CB 1.704 70.715 68.868 0.240 0.000 1.037 190 T HN 0.432 nan 8.240 nan 0.000 0.481 191 P HA 0.300 nan 4.420 nan 0.000 0.267 191 P C 1.198 178.531 177.300 0.055 0.000 1.205 191 P CA 1.125 64.248 63.100 0.039 0.000 0.765 191 P CB 0.325 32.043 31.700 0.029 0.000 0.828 192 G N 2.143 110.973 108.800 0.051 0.000 2.320 192 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.242 192 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.242 192 G C 0.570 175.514 174.900 0.072 0.000 1.033 192 G CA 0.333 45.464 45.100 0.050 0.000 0.620 192 G HN 0.763 nan 8.290 nan 0.000 0.517 193 S N -0.176 115.598 115.700 0.124 0.000 2.580 193 S HA 0.487 4.956 4.470 -0.002 0.000 0.261 193 S C 0.155 174.849 174.600 0.156 0.000 1.366 193 S CA 1.028 59.334 58.200 0.177 0.000 0.996 193 S CB 1.291 64.739 63.200 0.413 0.000 0.902 193 S HN 0.738 nan 8.310 nan 0.000 0.566 194 T N 1.151 115.796 114.554 0.152 0.000 2.786 194 T HA 0.560 4.909 4.350 -0.002 0.000 0.283 194 T C -0.493 174.323 174.700 0.194 0.000 0.992 194 T CA -0.490 61.684 62.100 0.123 0.000 0.954 194 T CB -0.028 68.875 68.868 0.058 0.000 0.934 194 T HN 0.816 nan 8.240 nan 0.000 0.440 195 C N 2.601 122.028 119.300 0.211 0.000 2.529 195 C HA 0.987 5.446 4.460 -0.002 0.000 0.329 195 C C 0.376 175.489 174.990 0.205 0.000 1.194 195 C CA -1.046 58.152 59.018 0.299 0.000 1.779 195 C CB 0.845 28.835 27.740 0.416 0.000 2.322 195 C HN 0.983 nan 8.230 nan 0.000 0.500 196 A N 1.122 124.083 122.820 0.235 0.000 2.386 196 A HA 0.885 5.204 4.320 -0.002 0.000 0.311 196 A C -1.237 176.481 177.584 0.223 0.000 1.068 196 A CA -0.366 51.742 52.037 0.118 0.000 0.743 196 A CB 1.059 20.101 19.000 0.070 0.000 1.258 196 A HN 0.821 nan 8.150 nan 0.000 0.429 197 V N 2.049 121.990 119.914 0.046 0.000 2.525 197 V HA 0.433 4.551 4.120 -0.002 0.000 0.299 197 V C -1.380 174.702 176.094 -0.021 0.000 1.034 197 V CA -0.294 62.099 62.300 0.156 0.000 0.863 197 V CB 1.182 33.053 31.823 0.080 0.000 0.999 197 V HN 0.721 nan 8.190 nan 0.000 0.423 198 F N 2.574 122.619 119.950 0.158 0.000 2.410 198 F HA 0.761 5.287 4.527 -0.002 0.000 0.349 198 F C 0.898 176.771 175.800 0.122 0.000 1.117 198 F CA -0.018 58.060 58.000 0.129 0.000 1.104 198 F CB 1.664 40.732 39.000 0.113 0.000 1.122 198 F HN 0.800 nan 8.300 nan 0.000 0.483 199 G N 4.043 112.984 108.800 0.235 0.000 3.421 199 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.686 199 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.686 199 G C -1.291 173.694 174.900 0.143 0.000 1.056 199 G CA -1.117 44.094 45.100 0.185 0.000 0.891 199 G HN 0.687 nan 8.290 nan 0.000 0.514 200 L N 3.097 124.398 121.223 0.131 0.000 2.506 200 L HA 0.601 4.939 4.340 -0.002 0.000 0.247 200 L C 1.167 178.098 176.870 0.102 0.000 1.141 200 L CA -0.020 54.889 54.840 0.115 0.000 0.973 200 L CB 0.623 42.764 42.059 0.137 0.000 1.319 200 L HN 0.794 nan 8.230 nan 0.000 0.455 201 G N -0.358 108.504 108.800 0.102 0.000 2.938 201 G HA2 0.460 4.418 3.960 -0.002 0.000 0.258 201 G HA3 0.460 4.418 3.960 -0.002 0.000 0.258 201 G C 0.849 175.804 174.900 0.092 0.000 1.356 201 G CA 0.106 45.266 45.100 0.099 0.000 1.052 201 G HN 0.359 nan 8.290 nan 0.000 0.550 202 G N -1.065 107.788 108.800 0.088 0.000 2.442 202 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.219 202 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.219 202 G C 1.559 176.521 174.900 0.103 0.000 1.141 202 G CA 1.699 46.855 45.100 0.094 0.000 0.763 202 G HN 0.459 nan 8.290 nan 0.000 0.554 203 V N 1.402 121.373 119.914 0.096 0.000 2.379 203 V HA 0.009 4.128 4.120 -0.002 0.000 0.245 203 V C 3.131 179.260 176.094 0.058 0.000 1.044 203 V CA 1.777 64.127 62.300 0.084 0.000 1.036 203 V CB -1.180 30.696 31.823 0.088 0.000 0.664 203 V HN 0.403 nan 8.190 nan 0.000 0.453 204 G N 0.361 109.203 108.800 0.070 0.000 2.459 204 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 204 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 204 G C 1.594 176.510 174.900 0.028 0.000 1.183 204 G CA 1.074 46.208 45.100 0.056 0.000 0.776 204 G HN 0.462 nan 8.290 nan 0.000 0.552 205 L N 0.918 122.176 121.223 0.057 0.000 2.131 205 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 205 L C 3.078 179.984 176.870 0.060 0.000 1.092 205 L CA 1.124 56.001 54.840 0.061 0.000 0.759 205 L CB -0.283 41.827 42.059 0.086 0.000 0.903 205 L HN 0.176 nan 8.230 nan 0.000 0.435 206 S N -0.060 115.680 115.700 0.066 0.000 2.453 206 S HA -0.058 4.411 4.470 -0.002 0.000 0.231 206 S C 2.154 176.709 174.600 -0.074 0.000 1.005 206 S CA 0.936 59.164 58.200 0.047 0.000 0.949 206 S CB -0.095 63.103 63.200 -0.002 0.000 0.774 206 S HN 0.492 nan 8.310 nan 0.000 0.510 207 A N 1.244 123.988 122.820 -0.126 0.000 1.898 207 A HA 0.056 4.375 4.320 -0.002 0.000 0.214 207 A C 2.287 179.696 177.584 -0.292 0.000 1.183 207 A CA 0.981 52.836 52.037 -0.302 0.000 0.622 207 A CB -0.864 17.910 19.000 -0.377 0.000 0.824 207 A HN 0.307 nan 8.150 nan 0.000 0.444 208 V N 0.448 120.270 119.914 -0.153 0.000 2.282 208 V HA -0.385 3.734 4.120 -0.002 0.000 0.249 208 V C 2.695 178.751 176.094 -0.064 0.000 1.057 208 V CA 2.512 64.756 62.300 -0.093 0.000 1.032 208 V CB -0.770 31.042 31.823 -0.018 0.000 0.645 208 V HN 0.594 nan 8.190 nan 0.000 0.447 209 M N -0.083 119.514 119.600 -0.004 0.000 2.117 209 M HA -0.103 4.376 4.480 -0.002 0.000 0.262 209 M C 2.310 178.614 176.300 0.006 0.000 1.065 209 M CA 2.136 57.477 55.300 0.069 0.000 1.114 209 M CB -1.002 31.720 32.600 0.204 0.000 1.361 209 M HN 0.489 nan 8.290 nan 0.000 0.408 210 G N -0.131 108.580 108.800 -0.148 0.000 2.418 210 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 210 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 210 G C 1.506 176.205 174.900 -0.334 0.000 1.158 210 G CA 1.099 45.937 45.100 -0.437 0.000 0.771 210 G HN 0.486 nan 8.290 nan 0.000 0.545 211 C N 0.195 119.330 119.300 -0.275 0.000 2.429 211 C HA 0.051 4.510 4.460 -0.002 0.000 0.277 211 C C 2.720 177.649 174.990 -0.101 0.000 1.262 211 C CA 1.156 60.062 59.018 -0.187 0.000 1.733 211 C CB -0.506 27.154 27.740 -0.134 0.000 2.010 211 C HN 0.496 nan 8.230 nan 0.000 0.483 212 K N 1.876 122.237 120.400 -0.064 0.000 2.097 212 K HA 0.009 4.328 4.320 -0.002 0.000 0.205 212 K C 1.909 178.509 176.600 -0.001 0.000 1.050 212 K CA 1.738 58.018 56.287 -0.012 0.000 0.938 212 K CB -0.447 32.064 32.500 0.018 0.000 0.718 212 K HN 0.370 nan 8.250 nan 0.000 0.442 213 A N -0.104 122.709 122.820 -0.011 0.000 2.119 213 A HA 0.175 4.494 4.320 -0.002 0.000 0.216 213 A C 2.082 179.647 177.584 -0.033 0.000 1.152 213 A CA 1.253 53.303 52.037 0.022 0.000 0.708 213 A CB -0.491 18.557 19.000 0.081 0.000 0.805 213 A HN 0.368 nan 8.150 nan 0.000 0.460 214 A N -1.686 121.077 122.820 -0.094 0.000 2.178 214 A HA 0.421 4.740 4.320 -0.002 0.000 0.211 214 A C 1.680 179.236 177.584 -0.047 0.000 1.157 214 A CA 1.157 53.136 52.037 -0.096 0.000 0.780 214 A CB -0.628 18.271 19.000 -0.168 0.000 0.828 214 A HN 1.776 nan 8.150 nan 0.000 0.476 215 G N -1.655 107.130 108.800 -0.024 0.000 2.130 215 G HA2 0.148 4.107 3.960 -0.002 0.000 0.216 215 G HA3 0.148 4.107 3.960 -0.002 0.000 0.216 215 G C 0.330 175.236 174.900 0.010 0.000 0.999 215 G CA 0.149 45.250 45.100 0.001 0.000 0.686 215 G HN 1.542 nan 8.290 nan 0.000 0.515 216 A N -0.060 122.762 122.820 0.003 0.000 2.524 216 A HA 0.704 5.023 4.320 -0.002 0.000 0.250 216 A C 1.635 179.242 177.584 0.039 0.000 1.078 216 A CA 1.174 53.234 52.037 0.037 0.000 0.761 216 A CB 0.496 19.519 19.000 0.039 0.000 1.012 216 A HN 1.830 nan 8.150 nan 0.000 0.500 217 A N 2.719 125.568 122.820 0.048 0.000 2.021 217 A HA 0.191 4.510 4.320 -0.002 0.000 0.216 217 A C 1.304 178.907 177.584 0.031 0.000 1.163 217 A CA 1.227 53.284 52.037 0.034 0.000 0.676 217 A CB -0.007 19.012 19.000 0.032 0.000 0.818 217 A HN 0.824 nan 8.150 nan 0.000 0.453 218 R N -0.376 120.148 120.500 0.041 0.000 2.532 218 R HA 0.644 4.983 4.340 -0.002 0.000 0.297 218 R C -1.977 174.347 176.300 0.040 0.000 0.984 218 R CA -0.474 55.645 56.100 0.031 0.000 0.884 218 R CB 1.016 31.331 30.300 0.026 0.000 1.182 218 R HN 0.220 nan 8.270 nan 0.000 0.442 219 I N 6.384 126.968 120.570 0.022 0.000 2.439 219 I HA 0.360 4.529 4.170 -0.002 0.000 0.285 219 I C -0.483 175.629 176.117 -0.009 0.000 1.021 219 I CA -0.769 60.545 61.300 0.023 0.000 1.091 219 I CB 2.055 40.061 38.000 0.009 0.000 1.242 219 I HN 0.511 nan 8.210 nan 0.000 0.439 220 I N 5.877 126.437 120.570 -0.017 0.000 2.330 220 I HA 0.450 4.619 4.170 -0.002 0.000 0.286 220 I C 0.525 176.573 176.117 -0.114 0.000 1.025 220 I CA -0.419 60.837 61.300 -0.073 0.000 1.197 220 I CB 1.448 39.404 38.000 -0.073 0.000 1.358 220 I HN 0.602 nan 8.210 nan 0.000 0.467 221 A N 6.839 129.583 122.820 -0.126 0.000 2.362 221 A HA 0.653 4.972 4.320 -0.002 0.000 0.276 221 A C -0.219 177.268 177.584 -0.162 0.000 1.153 221 A CA -0.255 51.714 52.037 -0.113 0.000 0.813 221 A CB 0.470 19.436 19.000 -0.058 0.000 1.081 221 A HN 0.489 nan 8.150 nan 0.000 0.507 222 V N 3.333 123.146 119.914 -0.169 0.000 2.604 222 V HA 0.668 4.787 4.120 -0.002 0.000 0.305 222 V C -0.549 175.606 176.094 0.101 0.000 1.043 222 V CA -0.527 61.685 62.300 -0.147 0.000 0.888 222 V CB 1.805 33.252 31.823 -0.628 0.000 0.995 222 V HN 1.004 nan 8.190 nan 0.000 0.429 223 D N 1.659 122.227 120.400 0.280 0.000 2.722 223 D HA 0.276 4.915 4.640 -0.002 0.000 0.231 223 D C 0.413 176.843 176.300 0.216 0.000 1.218 223 D CA -0.456 53.697 54.000 0.255 0.000 0.753 223 D CB 2.045 42.986 40.800 0.236 0.000 1.471 223 D HN 0.463 nan 8.370 nan 0.000 0.455 224 I N -0.313 120.335 120.570 0.129 0.000 3.059 224 I HA 0.152 4.321 4.170 -0.002 0.000 0.270 224 I C 0.788 176.892 176.117 -0.020 0.000 1.238 224 I CA 0.166 61.516 61.300 0.082 0.000 1.478 224 I CB -0.102 37.946 38.000 0.079 0.000 1.097 224 I HN 0.009 nan 8.210 nan 0.000 0.455 225 N N 3.206 121.860 118.700 -0.077 0.000 2.469 225 N HA 0.060 4.799 4.740 -0.002 0.000 0.239 225 N C 0.946 176.184 175.510 -0.453 0.000 1.053 225 N CA -0.257 52.693 53.050 -0.167 0.000 0.937 225 N CB 0.763 39.196 38.487 -0.091 0.000 1.163 225 N HN 0.410 nan 8.380 nan 0.000 0.509 226 K N 1.535 121.608 120.400 -0.544 0.000 2.360 226 K HA -0.073 4.245 4.320 -0.002 0.000 0.201 226 K C -0.029 176.140 176.600 -0.719 0.000 1.046 226 K CA 0.862 56.540 56.287 -1.014 0.000 0.945 226 K CB 0.293 32.527 32.500 -0.444 0.000 0.750 226 K HN 0.283 nan 8.250 nan 0.000 0.464 227 D N 1.386 121.570 120.400 -0.360 0.000 2.348 227 D HA -0.044 4.595 4.640 -0.002 0.000 0.216 227 D C 1.293 177.511 176.300 -0.137 0.000 0.970 227 D CA 0.649 54.538 54.000 -0.185 0.000 0.889 227 D CB 0.220 40.961 40.800 -0.097 0.000 0.912 227 D HN 0.192 nan 8.370 nan 0.000 0.524 228 K N 0.140 120.423 120.400 -0.195 0.000 2.366 228 K HA -0.003 4.316 4.320 -0.002 0.000 0.198 228 K C 1.704 178.388 176.600 0.140 0.000 1.044 228 K CA 0.061 56.335 56.287 -0.021 0.000 0.973 228 K CB -0.243 32.264 32.500 0.011 0.000 0.767 228 K HN 0.157 nan 8.250 nan 0.000 0.475 229 F N 1.610 121.575 119.950 0.024 0.000 2.161 229 F HA -0.151 4.375 4.527 -0.002 0.000 0.300 229 F C 2.418 178.230 175.800 0.019 0.000 1.089 229 F CA 0.682 58.694 58.000 0.020 0.000 1.282 229 F CB -1.365 37.646 39.000 0.018 0.000 1.010 229 F HN 0.003 nan 8.300 nan 0.000 0.485 230 A N -0.144 122.791 122.820 0.192 0.000 1.930 230 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 230 A C 2.378 180.016 177.584 0.089 0.000 1.175 230 A CA 1.210 53.316 52.037 0.114 0.000 0.627 230 A CB -0.405 18.641 19.000 0.077 0.000 0.815 230 A HN 0.100 nan 8.150 nan 0.000 0.443 231 K N -0.057 120.396 120.400 0.088 0.000 2.057 231 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 231 K C 2.288 178.937 176.600 0.081 0.000 1.050 231 K CA 1.305 57.636 56.287 0.074 0.000 0.935 231 K CB -0.741 31.801 32.500 0.069 0.000 0.715 231 K HN 0.439 nan 8.250 nan 0.000 0.439 232 A N 1.774 124.656 122.820 0.103 0.000 1.902 232 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 232 A C 2.118 179.738 177.584 0.060 0.000 1.181 232 A CA 1.751 53.843 52.037 0.090 0.000 0.623 232 A CB -0.309 18.767 19.000 0.126 0.000 0.818 232 A HN 0.273 nan 8.150 nan 0.000 0.443 233 K N -0.560 119.876 120.400 0.061 0.000 2.025 233 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 233 K C 2.146 178.769 176.600 0.038 0.000 1.049 233 K CA 1.429 57.737 56.287 0.036 0.000 0.933 233 K CB -0.171 32.351 32.500 0.038 0.000 0.714 233 K HN 0.675 nan 8.250 nan 0.000 0.438 234 E N 1.104 121.333 120.200 0.048 0.000 2.049 234 E HA -0.203 4.145 4.350 -0.002 0.000 0.198 234 E C 1.524 178.154 176.600 0.050 0.000 1.007 234 E CA 1.198 57.626 56.400 0.046 0.000 0.809 234 E CB -0.011 29.718 29.700 0.048 0.000 0.749 234 E HN 0.222 nan 8.360 nan 0.000 0.450 235 L N -0.993 120.265 121.223 0.058 0.000 2.650 235 L HA 0.136 4.475 4.340 -0.002 0.000 0.235 235 L C 1.434 178.337 176.870 0.056 0.000 1.149 235 L CA 0.559 55.439 54.840 0.066 0.000 0.887 235 L CB 0.324 42.430 42.059 0.079 0.000 1.021 235 L HN 0.500 nan 8.230 nan 0.000 0.441 236 G N -1.020 107.804 108.800 0.040 0.000 2.551 236 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.186 236 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.186 236 G C 0.305 175.213 174.900 0.013 0.000 1.002 236 G CA -0.215 44.902 45.100 0.028 0.000 0.723 236 G HN 0.328 nan 8.290 nan 0.000 0.481 237 A N 1.116 123.940 122.820 0.008 0.000 2.401 237 A HA 0.631 4.950 4.320 -0.002 0.000 0.259 237 A C 1.618 179.192 177.584 -0.016 0.000 1.103 237 A CA 1.345 53.376 52.037 -0.010 0.000 0.789 237 A CB 0.440 19.425 19.000 -0.025 0.000 1.035 237 A HN 1.212 nan 8.150 nan 0.000 0.491 238 T N 0.115 114.657 114.554 -0.020 0.000 2.978 238 T HA 0.168 4.517 4.350 -0.002 0.000 0.262 238 T C 0.400 175.074 174.700 -0.043 0.000 1.063 238 T CA 1.231 63.319 62.100 -0.020 0.000 1.140 238 T CB -0.168 68.695 68.868 -0.009 0.000 0.886 238 T HN 0.708 nan 8.240 nan 0.000 0.470 239 E N -1.072 119.086 120.200 -0.071 0.000 2.413 239 E HA 0.628 4.977 4.350 -0.002 0.000 0.277 239 E C -1.735 174.748 176.600 -0.194 0.000 0.958 239 E CA -0.866 55.466 56.400 -0.114 0.000 0.779 239 E CB 2.299 31.943 29.700 -0.093 0.000 1.278 239 E HN 0.176 nan 8.360 nan 0.000 0.456 240 C N 2.081 121.182 119.300 -0.332 0.000 2.396 240 C HA 0.610 5.069 4.460 -0.002 0.000 0.321 240 C C -0.887 173.719 174.990 -0.641 0.000 1.233 240 C CA -0.698 57.933 59.018 -0.645 0.000 1.440 240 C CB 0.205 27.272 27.740 -1.121 0.000 2.110 240 C HN 0.513 nan 8.230 nan 0.000 0.473 241 I N 3.807 124.122 120.570 -0.425 0.000 2.433 241 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 241 I C -0.298 175.879 176.117 0.100 0.000 1.001 241 I CA -0.176 61.062 61.300 -0.103 0.000 1.119 241 I CB 1.658 39.639 38.000 -0.032 0.000 1.289 241 I HN 0.660 nan 8.210 nan 0.000 0.438 242 N N 7.960 126.836 118.700 0.293 0.000 2.476 242 N HA 0.343 5.082 4.740 -0.002 0.000 0.257 242 N C -2.117 173.588 175.510 0.324 0.000 0.970 242 N CA -1.890 51.398 53.050 0.396 0.000 0.938 242 N CB 2.450 41.163 38.487 0.376 0.000 1.144 242 N HN 0.153 nan 8.380 nan 0.000 0.500 243 P HA -0.155 nan 4.420 nan 0.000 0.217 243 P C 0.512 177.976 177.300 0.274 0.000 1.151 243 P CA 1.567 64.850 63.100 0.305 0.000 0.849 243 P CB 0.339 32.178 31.700 0.231 0.000 0.787 244 Q N -1.315 118.587 119.800 0.171 0.000 2.482 244 Q HA -0.076 4.263 4.340 -0.002 0.000 0.209 244 Q C 0.939 176.957 176.000 0.030 0.000 0.961 244 Q CA 0.569 56.432 55.803 0.101 0.000 0.945 244 Q CB -0.282 28.499 28.738 0.071 0.000 1.012 244 Q HN 0.351 nan 8.270 nan 0.000 0.515 245 D N -0.635 119.728 120.400 -0.062 0.000 2.333 245 D HA -0.041 4.598 4.640 -0.002 0.000 0.208 245 D C -0.254 175.802 176.300 -0.407 0.000 0.984 245 D CA 0.675 54.500 54.000 -0.291 0.000 0.873 245 D CB 0.255 40.736 40.800 -0.531 0.000 0.935 245 D HN 0.196 nan 8.370 nan 0.000 0.521 246 Y N 0.508 120.833 120.300 0.041 0.000 2.376 246 Y HA 0.293 4.842 4.550 -0.002 0.000 0.325 246 Y C 1.589 177.506 175.900 0.029 0.000 1.199 246 Y CA -0.590 57.530 58.100 0.033 0.000 1.206 246 Y CB 1.286 39.766 38.460 0.034 0.000 1.229 246 Y HN -0.397 nan 8.280 nan 0.000 0.480 247 K N 0.852 121.368 120.400 0.193 0.000 2.404 247 K HA 0.061 4.380 4.320 -0.002 0.000 0.194 247 K C 0.126 176.794 176.600 0.112 0.000 1.023 247 K CA 0.106 56.462 56.287 0.115 0.000 1.094 247 K CB 0.439 32.985 32.500 0.077 0.000 0.841 247 K HN 0.430 nan 8.250 nan 0.000 0.523 248 K N 1.985 122.473 120.400 0.147 0.000 2.164 248 K HA 0.273 4.592 4.320 -0.002 0.000 0.258 248 K C -2.761 173.864 176.600 0.041 0.000 0.951 248 K CA -2.252 54.077 56.287 0.070 0.000 0.844 248 K CB 1.246 33.773 32.500 0.046 0.000 1.099 248 K HN -0.316 nan 8.250 nan 0.000 0.435 249 P HA -0.031 nan 4.420 nan 0.000 0.265 249 P C 0.428 177.710 177.300 -0.030 0.000 1.193 249 P CA -0.122 62.981 63.100 0.005 0.000 0.765 249 P CB 0.416 32.112 31.700 -0.005 0.000 0.823 250 I N 3.258 123.828 120.570 -0.000 0.000 2.248 250 I HA -0.320 3.849 4.170 -0.002 0.000 0.248 250 I C 1.744 177.856 176.117 -0.008 0.000 1.107 250 I CA 1.918 63.208 61.300 -0.017 0.000 1.373 250 I CB -0.423 37.653 38.000 0.127 0.000 1.055 250 I HN 0.375 nan 8.210 nan 0.000 0.418 251 Q N -0.033 119.775 119.800 0.013 0.000 2.167 251 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 251 Q C 2.034 178.010 176.000 -0.040 0.000 0.970 251 Q CA 1.601 57.407 55.803 0.005 0.000 0.855 251 Q CB -0.551 28.171 28.738 -0.027 0.000 0.911 251 Q HN 0.540 nan 8.270 nan 0.000 0.438 252 E N 0.337 120.502 120.200 -0.058 0.000 2.110 252 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 252 E C 1.996 178.539 176.600 -0.094 0.000 0.988 252 E CA 1.311 57.670 56.400 -0.067 0.000 0.804 252 E CB -0.054 29.611 29.700 -0.058 0.000 0.745 252 E HN 0.178 nan 8.360 nan 0.000 0.458 253 V N 1.440 121.260 119.914 -0.156 0.000 2.261 253 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 253 V C 2.364 178.363 176.094 -0.158 0.000 1.047 253 V CA 1.603 63.755 62.300 -0.247 0.000 1.015 253 V CB -0.468 31.030 31.823 -0.541 0.000 0.642 253 V HN 0.213 nan 8.190 nan 0.000 0.446 254 L N -0.571 120.583 121.223 -0.115 0.000 2.083 254 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 254 L C 2.597 179.444 176.870 -0.038 0.000 1.083 254 L CA 1.649 56.452 54.840 -0.062 0.000 0.752 254 L CB -0.563 41.486 42.059 -0.016 0.000 0.899 254 L HN 0.245 nan 8.230 nan 0.000 0.433 255 K N -0.183 120.194 120.400 -0.039 0.000 2.148 255 K HA -0.160 4.159 4.320 -0.002 0.000 0.204 255 K C 1.941 178.527 176.600 -0.025 0.000 1.050 255 K CA 1.217 57.487 56.287 -0.029 0.000 0.942 255 K CB -0.072 32.401 32.500 -0.045 0.000 0.724 255 K HN 0.422 nan 8.250 nan 0.000 0.446 256 E N 0.552 120.730 120.200 -0.037 0.000 2.208 256 E HA -0.094 4.254 4.350 -0.002 0.000 0.193 256 E C 1.832 178.419 176.600 -0.021 0.000 0.988 256 E CA 0.669 57.052 56.400 -0.028 0.000 0.828 256 E CB 0.033 29.712 29.700 -0.035 0.000 0.763 256 E HN 0.193 nan 8.360 nan 0.000 0.478 257 M N 0.240 119.822 119.600 -0.030 0.000 2.492 257 M HA -0.048 4.430 4.480 -0.002 0.000 0.262 257 M C 0.772 177.065 176.300 -0.011 0.000 1.090 257 M CA 1.123 56.409 55.300 -0.023 0.000 1.110 257 M CB 0.449 33.025 32.600 -0.040 0.000 1.407 257 M HN 0.008 nan 8.290 nan 0.000 0.470 258 T N -3.894 110.657 114.554 -0.005 0.000 3.337 258 T HA 0.196 4.545 4.350 -0.002 0.000 0.299 258 T C 0.039 174.750 174.700 0.018 0.000 0.998 258 T CA 0.094 62.197 62.100 0.006 0.000 0.948 258 T CB -0.089 68.785 68.868 0.009 0.000 1.170 258 T HN 0.439 nan 8.240 nan 0.000 0.508 259 D N 0.638 121.049 120.400 0.018 0.000 2.716 259 D HA -0.083 4.556 4.640 -0.002 0.000 0.239 259 D C 1.158 177.508 176.300 0.084 0.000 1.125 259 D CA 1.772 55.790 54.000 0.031 0.000 0.681 259 D CB -1.470 39.339 40.800 0.014 0.000 1.070 259 D HN 1.022 nan 8.370 nan 0.000 0.432 260 G N -1.809 107.037 108.800 0.077 0.000 2.380 260 G HA2 0.418 4.376 3.960 -0.002 0.000 0.197 260 G HA3 0.418 4.376 3.960 -0.002 0.000 0.197 260 G C 1.210 176.171 174.900 0.101 0.000 1.001 260 G CA 0.637 45.811 45.100 0.123 0.000 0.668 260 G HN 1.870 nan 8.290 nan 0.000 0.483 261 G N -1.773 107.086 108.800 0.098 0.000 2.361 261 G HA2 0.531 4.490 3.960 -0.002 0.000 0.331 261 G HA3 0.531 4.490 3.960 -0.002 0.000 0.331 261 G C -0.172 174.756 174.900 0.047 0.000 1.324 261 G CA 0.378 45.507 45.100 0.048 0.000 0.984 261 G HN 1.807 nan 8.290 nan 0.000 0.586 262 V N -1.993 117.934 119.914 0.022 0.000 3.134 262 V HA 0.707 4.826 4.120 -0.002 0.000 0.313 262 V C 0.836 176.896 176.094 -0.056 0.000 1.069 262 V CA 0.433 62.739 62.300 0.010 0.000 1.048 262 V CB 1.678 33.530 31.823 0.048 0.000 1.119 262 V HN 0.656 nan 8.190 nan 0.000 0.461 263 D N 0.091 120.427 120.400 -0.105 0.000 2.183 263 D HA 0.148 4.787 4.640 -0.002 0.000 0.205 263 D C -0.028 175.911 176.300 -0.602 0.000 0.962 263 D CA 1.679 55.446 54.000 -0.387 0.000 0.849 263 D CB 0.104 40.629 40.800 -0.458 0.000 0.978 263 D HN 0.555 nan 8.370 nan 0.000 0.488 264 F N 0.217 120.131 119.950 -0.060 0.000 2.539 264 F HA 0.360 4.886 4.527 -0.001 0.000 0.318 264 F C 0.055 175.693 175.800 -0.269 0.000 1.135 264 F CA -0.760 57.115 58.000 -0.208 0.000 0.915 264 F CB 2.076 40.969 39.000 -0.179 0.000 1.176 264 F HN -0.447 nan 8.300 nan 0.000 0.440 265 S N 2.573 118.145 115.700 -0.214 0.000 2.537 265 S HA 0.772 5.241 4.470 -0.002 0.000 0.301 265 S C -1.311 173.085 174.600 -0.341 0.000 1.092 265 S CA -0.628 57.528 58.200 -0.073 0.000 1.048 265 S CB 1.125 64.368 63.200 0.070 0.000 1.053 265 S HN 0.356 nan 8.310 nan 0.000 0.501 266 F N 1.296 121.394 119.950 0.246 0.000 2.536 266 F HA 0.360 4.886 4.527 -0.001 0.000 0.322 266 F C 0.263 176.218 175.800 0.259 0.000 1.144 266 F CA -0.675 57.446 58.000 0.203 0.000 0.924 266 F CB 1.303 40.389 39.000 0.143 0.000 1.181 266 F HN 0.390 nan 8.300 nan 0.000 0.438 267 E N 3.405 123.797 120.200 0.320 0.000 2.046 267 E HA 0.330 4.679 4.350 -0.002 0.000 0.279 267 E C -0.892 175.844 176.600 0.228 0.000 0.989 267 E CA -0.129 56.416 56.400 0.242 0.000 0.798 267 E CB 1.468 31.224 29.700 0.094 0.000 1.086 267 E HN 0.494 nan 8.360 nan 0.000 0.399 268 V N 7.389 127.446 119.914 0.239 0.000 2.611 268 V HA 0.235 4.354 4.120 -0.002 0.000 0.286 268 V C 0.748 176.921 176.094 0.131 0.000 1.118 268 V CA 0.056 62.458 62.300 0.169 0.000 1.334 268 V CB -0.482 31.436 31.823 0.159 0.000 1.555 268 V HN 0.633 nan 8.190 nan 0.000 0.594 269 I N 0.239 120.873 120.570 0.106 0.000 4.079 269 I HA 0.488 4.657 4.170 -0.002 0.000 0.276 269 I C 1.564 177.695 176.117 0.023 0.000 1.146 269 I CA 0.631 61.967 61.300 0.060 0.000 1.324 269 I CB 0.661 38.715 38.000 0.091 0.000 1.638 269 I HN 0.436 nan 8.210 nan 0.000 0.436 270 G N 2.455 111.278 108.800 0.039 0.000 2.181 270 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.152 270 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.152 270 G C -0.150 174.747 174.900 -0.004 0.000 1.026 270 G CA -0.565 44.551 45.100 0.026 0.000 0.699 270 G HN 0.228 nan 8.290 nan 0.000 0.497 271 R N -0.770 119.733 120.500 0.004 0.000 2.686 271 R HA 0.631 4.970 4.340 -0.002 0.000 0.286 271 R C 1.501 177.797 176.300 -0.007 0.000 0.969 271 R CA -0.995 55.103 56.100 -0.003 0.000 0.898 271 R CB 1.185 31.491 30.300 0.010 0.000 1.183 271 R HN 0.072 nan 8.270 nan 0.000 0.456 272 L N 1.272 122.490 121.223 -0.007 0.000 2.217 272 L HA -0.131 4.208 4.340 -0.002 0.000 0.211 272 L C 1.196 178.058 176.870 -0.013 0.000 1.107 272 L CA 1.537 56.377 54.840 -0.000 0.000 0.783 272 L CB -0.454 41.606 42.059 0.002 0.000 0.919 272 L HN 0.757 nan 8.230 nan 0.000 0.442 273 D N -1.228 119.159 120.400 -0.021 0.000 2.194 273 D HA -0.159 4.480 4.640 -0.002 0.000 0.204 273 D C 1.908 178.157 176.300 -0.085 0.000 0.964 273 D CA 1.376 55.354 54.000 -0.037 0.000 0.846 273 D CB -0.321 40.470 40.800 -0.014 0.000 0.962 273 D HN 0.235 nan 8.370 nan 0.000 0.490 274 T N -1.630 112.865 114.554 -0.098 0.000 2.942 274 T HA -0.022 4.326 4.350 -0.002 0.000 0.265 274 T C 1.997 176.499 174.700 -0.329 0.000 1.062 274 T CA 0.424 62.381 62.100 -0.239 0.000 1.139 274 T CB -0.363 68.436 68.868 -0.116 0.000 0.883 274 T HN 0.050 nan 8.240 nan 0.000 0.468 275 M N -0.209 119.308 119.600 -0.138 0.000 2.213 275 M HA 0.059 4.538 4.480 -0.002 0.000 0.263 275 M C 2.241 178.506 176.300 -0.058 0.000 1.062 275 M CA 1.475 56.753 55.300 -0.038 0.000 1.105 275 M CB -0.252 32.387 32.600 0.064 0.000 1.385 275 M HN 0.237 nan 8.290 nan 0.000 0.417 276 M N -0.250 119.290 119.600 -0.100 0.000 2.115 276 M HA 0.037 4.515 4.480 -0.002 0.000 0.261 276 M C 2.132 178.300 176.300 -0.219 0.000 1.079 276 M CA 2.031 57.246 55.300 -0.142 0.000 1.143 276 M CB -0.667 31.877 32.600 -0.093 0.000 1.332 276 M HN 0.226 nan 8.290 nan 0.000 0.421 277 A N -1.035 121.646 122.820 -0.232 0.000 2.032 277 A HA -0.186 4.133 4.320 -0.002 0.000 0.221 277 A C 2.232 179.627 177.584 -0.315 0.000 1.165 277 A CA 2.353 54.243 52.037 -0.245 0.000 0.645 277 A CB -1.135 17.719 19.000 -0.244 0.000 0.807 277 A HN 0.598 nan 8.150 nan 0.000 0.453 278 S N -0.931 114.492 115.700 -0.462 0.000 2.387 278 S HA -0.065 4.404 4.470 -0.002 0.000 0.226 278 S C 1.809 176.281 174.600 -0.214 0.000 1.026 278 S CA 1.182 59.195 58.200 -0.311 0.000 0.972 278 S CB -0.324 62.718 63.200 -0.264 0.000 0.814 278 S HN 0.502 nan 8.310 nan 0.000 0.477 279 L N 2.059 123.080 121.223 -0.337 0.000 2.027 279 L HA 0.058 4.397 4.340 -0.002 0.000 0.206 279 L C 1.918 178.598 176.870 -0.317 0.000 1.074 279 L CA 1.605 56.160 54.840 -0.475 0.000 0.745 279 L CB -0.693 40.836 42.059 -0.883 0.000 0.898 279 L HN 0.260 nan 8.230 nan 0.000 0.433 280 L N -0.551 120.514 121.223 -0.264 0.000 2.083 280 L HA -0.251 4.088 4.340 -0.002 0.000 0.209 280 L C 2.750 179.546 176.870 -0.124 0.000 1.083 280 L CA 1.348 56.077 54.840 -0.185 0.000 0.752 280 L CB -1.054 40.913 42.059 -0.154 0.000 0.899 280 L HN 0.597 nan 8.230 nan 0.000 0.433 281 C N -1.580 117.674 119.300 -0.077 0.000 2.472 281 C HA 0.113 4.572 4.460 -0.002 0.000 0.278 281 C C 1.760 176.735 174.990 -0.025 0.000 1.447 281 C CA -1.617 57.392 59.018 -0.016 0.000 1.773 281 C CB -2.325 25.470 27.740 0.091 0.000 1.793 281 C HN 0.612 nan 8.230 nan 0.000 0.544 282 C N 0.606 119.867 119.300 -0.065 0.000 2.534 282 C HA 0.422 4.881 4.460 -0.002 0.000 0.385 282 C C 0.723 175.681 174.990 -0.052 0.000 1.264 282 C CA -0.816 58.166 59.018 -0.060 0.000 2.342 282 C CB -0.458 27.218 27.740 -0.105 0.000 2.564 282 C HN 0.670 nan 8.230 nan 0.000 0.603 283 H N 2.065 121.064 119.070 -0.118 0.000 3.004 283 H HA 0.021 4.576 4.556 -0.002 0.000 0.316 283 H C 1.352 176.612 175.328 -0.112 0.000 1.014 283 H CA 1.388 57.372 56.048 -0.106 0.000 1.454 283 H CB 0.809 30.508 29.762 -0.105 0.000 1.472 283 H HN 0.955 nan 8.280 nan 0.000 0.571 284 E N 3.435 123.463 120.200 -0.287 0.000 2.219 284 E HA -0.159 4.190 4.350 -0.002 0.000 0.198 284 E C 1.323 177.884 176.600 -0.066 0.000 0.998 284 E CA 1.272 57.564 56.400 -0.181 0.000 0.818 284 E CB 0.086 29.656 29.700 -0.217 0.000 0.741 284 E HN 0.520 nan 8.360 nan 0.000 0.477 285 A N 0.235 123.099 122.820 0.074 0.000 2.348 285 A HA 0.289 4.608 4.320 -0.002 0.000 0.224 285 A C 1.603 179.240 177.584 0.088 0.000 1.227 285 A CA 0.305 52.418 52.037 0.127 0.000 0.885 285 A CB -0.045 19.072 19.000 0.195 0.000 0.933 285 A HN 0.646 nan 8.150 nan 0.000 0.506 286 C N -4.129 115.211 119.300 0.067 0.000 4.047 286 C HA 0.462 4.921 4.460 -0.002 0.000 0.332 286 C C 0.941 175.845 174.990 -0.143 0.000 2.583 286 C CA -0.271 58.710 59.018 -0.062 0.000 1.466 286 C CB -0.973 26.693 27.740 -0.123 0.000 2.694 286 C HN 0.600 nan 8.230 nan 0.000 0.459 287 G N 1.142 109.878 108.800 -0.108 0.000 2.420 287 G HA2 0.553 4.512 3.960 -0.002 0.000 0.284 287 G HA3 0.553 4.512 3.960 -0.002 0.000 0.284 287 G C -0.640 174.148 174.900 -0.186 0.000 1.177 287 G CA 0.132 45.113 45.100 -0.198 0.000 0.841 287 G HN 0.303 nan 8.290 nan 0.000 0.527 288 T N 0.358 114.772 114.554 -0.233 0.000 2.797 288 T HA 0.535 4.883 4.350 -0.002 0.000 0.279 288 T C -0.179 174.472 174.700 -0.082 0.000 0.991 288 T CA -0.216 61.826 62.100 -0.096 0.000 0.979 288 T CB 1.453 70.320 68.868 -0.002 0.000 0.943 288 T HN 0.505 nan 8.240 nan 0.000 0.444 289 S N 2.631 118.319 115.700 -0.021 0.000 2.478 289 S HA 0.684 5.153 4.470 -0.002 0.000 0.312 289 S C -0.839 173.844 174.600 0.138 0.000 1.094 289 S CA -0.583 57.611 58.200 -0.011 0.000 1.081 289 S CB 0.537 63.676 63.200 -0.102 0.000 1.007 289 S HN 0.465 nan 8.310 nan 0.000 0.475 290 V N 6.570 126.497 119.914 0.022 0.000 2.444 290 V HA 0.487 4.606 4.120 -0.002 0.000 0.294 290 V C -0.280 175.901 176.094 0.145 0.000 1.022 290 V CA -0.705 61.642 62.300 0.078 0.000 0.850 290 V CB 1.494 33.328 31.823 0.018 0.000 0.992 290 V HN 0.842 nan 8.190 nan 0.000 0.426 291 I N 4.767 125.410 120.570 0.122 0.000 2.337 291 I HA 0.222 4.391 4.170 -0.002 0.000 0.291 291 I C 0.749 176.920 176.117 0.090 0.000 1.046 291 I CA 0.073 61.433 61.300 0.100 0.000 1.324 291 I CB 1.395 39.396 38.000 0.002 0.000 1.409 291 I HN 0.413 nan 8.210 nan 0.000 0.494 292 V N 5.288 125.279 119.914 0.129 0.000 3.307 292 V HA 0.163 4.282 4.120 -0.002 0.000 0.244 292 V C 1.365 177.514 176.094 0.091 0.000 1.196 292 V CA 0.346 62.718 62.300 0.121 0.000 1.132 292 V CB 0.234 32.154 31.823 0.162 0.000 0.875 292 V HN 0.846 nan 8.190 nan 0.000 0.468 293 G N 0.399 109.253 108.800 0.091 0.000 2.594 293 G HA2 0.373 4.332 3.960 -0.002 0.000 0.243 293 G HA3 0.373 4.332 3.960 -0.002 0.000 0.243 293 G C -0.622 174.312 174.900 0.057 0.000 1.229 293 G CA -0.004 45.141 45.100 0.074 0.000 0.843 293 G HN 0.075 nan 8.290 nan 0.000 0.578 294 V N 4.355 124.317 119.914 0.080 0.000 2.370 294 V HA 0.302 4.420 4.120 -0.002 0.000 0.279 294 V C -1.454 174.641 176.094 0.002 0.000 1.029 294 V CA -1.198 61.140 62.300 0.062 0.000 0.870 294 V CB 1.548 33.454 31.823 0.139 0.000 0.984 294 V HN 0.696 nan 8.190 nan 0.000 0.451 295 P HA 0.352 nan 4.420 nan 0.000 0.274 295 P C -2.786 174.436 177.300 -0.131 0.000 1.237 295 P CA -1.640 61.415 63.100 -0.076 0.000 0.793 295 P CB 0.243 31.910 31.700 -0.054 0.000 0.977 296 P HA 0.176 nan 4.420 nan 0.000 0.274 296 P C -0.411 176.837 177.300 -0.086 0.000 1.231 296 P CA -0.197 62.817 63.100 -0.143 0.000 0.790 296 P CB 0.164 31.796 31.700 -0.115 0.000 0.951 297 A N 1.930 124.708 122.820 -0.070 0.000 2.546 297 A HA 0.210 4.529 4.320 -0.002 0.000 0.243 297 A C 1.009 178.572 177.584 -0.034 0.000 1.063 297 A CA 0.697 52.709 52.037 -0.042 0.000 0.757 297 A CB -1.123 17.859 19.000 -0.029 0.000 0.991 297 A HN 0.594 nan 8.150 nan 0.000 0.503 298 S N 0.226 115.909 115.700 -0.028 0.000 3.445 298 S HA -0.138 4.331 4.470 -0.002 0.000 0.319 298 S C 0.229 174.816 174.600 -0.022 0.000 1.209 298 S CA 1.377 59.564 58.200 -0.022 0.000 0.934 298 S CB -1.384 61.806 63.200 -0.017 0.000 0.999 298 S HN 0.849 nan 8.310 nan 0.000 0.582 299 Q N 1.206 120.990 119.800 -0.027 0.000 2.243 299 Q HA 0.508 4.846 4.340 -0.002 0.000 0.252 299 Q C -0.032 175.958 176.000 -0.018 0.000 0.909 299 Q CA -0.241 55.548 55.803 -0.022 0.000 0.922 299 Q CB 0.922 29.643 28.738 -0.028 0.000 1.215 299 Q HN 0.321 nan 8.270 nan 0.000 0.427 300 N N 1.706 120.401 118.700 -0.008 0.000 2.240 300 N HA 0.519 5.258 4.740 -0.002 0.000 0.302 300 N C -0.728 174.791 175.510 0.015 0.000 1.106 300 N CA -0.510 52.540 53.050 -0.000 0.000 0.778 300 N CB 1.670 40.157 38.487 -0.000 0.000 1.431 300 N HN 0.340 nan 8.380 nan 0.000 0.479 301 L N 0.387 121.632 121.223 0.036 0.000 2.360 301 L HA 0.503 4.842 4.340 -0.002 0.000 0.271 301 L C 0.490 177.394 176.870 0.057 0.000 1.057 301 L CA -0.557 54.320 54.840 0.062 0.000 0.803 301 L CB 1.358 43.500 42.059 0.138 0.000 1.207 301 L HN 0.307 nan 8.230 nan 0.000 0.445 302 S N 2.331 118.056 115.700 0.042 0.000 2.475 302 S HA 0.644 5.113 4.470 -0.002 0.000 0.298 302 S C -0.684 173.936 174.600 0.033 0.000 1.119 302 S CA -0.454 57.764 58.200 0.030 0.000 1.085 302 S CB 1.321 64.527 63.200 0.009 0.000 1.028 302 S HN 0.425 nan 8.310 nan 0.000 0.489 303 I N 3.348 123.941 120.570 0.037 0.000 2.656 303 I HA 0.348 4.517 4.170 -0.002 0.000 0.292 303 I C -1.335 174.785 176.117 0.005 0.000 1.144 303 I CA -0.697 60.615 61.300 0.020 0.000 1.038 303 I CB 1.834 39.890 38.000 0.093 0.000 1.244 303 I HN 0.505 nan 8.210 nan 0.000 0.420 304 N N 9.146 127.831 118.700 -0.026 0.000 2.408 304 N HA 0.273 5.012 4.740 -0.002 0.000 0.257 304 N C -1.848 173.648 175.510 -0.023 0.000 1.064 304 N CA -1.668 51.367 53.050 -0.025 0.000 0.952 304 N CB 1.624 40.087 38.487 -0.039 0.000 1.093 304 N HN 0.405 nan 8.380 nan 0.000 0.490 305 P HA -0.143 nan 4.420 nan 0.000 0.226 305 P C 1.256 178.548 177.300 -0.013 0.000 1.146 305 P CA 0.670 63.772 63.100 0.003 0.000 0.773 305 P CB 0.300 32.007 31.700 0.012 0.000 0.772 306 M N -0.439 119.146 119.600 -0.026 0.000 2.374 306 M HA -0.029 4.450 4.480 -0.002 0.000 0.264 306 M C 1.899 178.168 176.300 -0.051 0.000 1.067 306 M CA 1.357 56.637 55.300 -0.034 0.000 1.103 306 M CB -1.132 31.447 32.600 -0.035 0.000 1.402 306 M HN -0.197 nan 8.290 nan 0.000 0.444 307 L N -1.109 120.074 121.223 -0.068 0.000 2.191 307 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 307 L C 1.903 178.717 176.870 -0.093 0.000 1.103 307 L CA 0.945 55.724 54.840 -0.102 0.000 0.769 307 L CB -0.638 41.332 42.059 -0.148 0.000 0.908 307 L HN 0.365 nan 8.230 nan 0.000 0.438 308 L N -1.700 119.489 121.223 -0.055 0.000 2.357 308 L HA -0.066 4.273 4.340 -0.002 0.000 0.211 308 L C 2.296 179.153 176.870 -0.021 0.000 1.075 308 L CA -0.049 54.774 54.840 -0.029 0.000 0.830 308 L CB -0.206 41.863 42.059 0.016 0.000 0.996 308 L HN 0.151 nan 8.230 nan 0.000 0.467 309 L N 0.638 121.849 121.223 -0.020 0.000 2.127 309 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 309 L C 2.575 179.433 176.870 -0.021 0.000 1.089 309 L CA 2.349 57.180 54.840 -0.016 0.000 0.757 309 L CB -0.707 41.343 42.059 -0.016 0.000 0.899 309 L HN 0.387 nan 8.230 nan 0.000 0.434 310 T N -3.498 111.037 114.554 -0.032 0.000 3.007 310 T HA 0.194 4.543 4.350 -0.002 0.000 0.270 310 T C 1.359 176.045 174.700 -0.024 0.000 1.107 310 T CA 0.639 62.719 62.100 -0.032 0.000 1.118 310 T CB -0.292 68.545 68.868 -0.051 0.000 0.889 310 T HN 0.577 nan 8.240 nan 0.000 0.506 311 G N 0.664 109.449 108.800 -0.025 0.000 2.161 311 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.140 311 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.140 311 G C -0.092 174.792 174.900 -0.027 0.000 1.040 311 G CA -0.862 44.227 45.100 -0.019 0.000 0.735 311 G HN 0.506 nan 8.290 nan 0.000 0.496 312 R N 0.447 120.924 120.500 -0.038 0.000 2.459 312 R HA 0.624 4.962 4.340 -0.002 0.000 0.281 312 R C -0.262 176.029 176.300 -0.016 0.000 1.050 312 R CA 0.124 56.192 56.100 -0.053 0.000 1.055 312 R CB 0.870 31.111 30.300 -0.099 0.000 1.045 312 R HN 0.148 nan 8.270 nan 0.000 0.495 313 T N 1.545 116.096 114.554 -0.004 0.000 2.855 313 T HA 0.337 4.686 4.350 -0.002 0.000 0.281 313 T C -1.420 173.370 174.700 0.150 0.000 1.007 313 T CA -0.528 61.608 62.100 0.061 0.000 1.009 313 T CB 1.160 70.054 68.868 0.043 0.000 0.983 313 T HN 0.423 nan 8.240 nan 0.000 0.455 314 W N 4.815 126.089 121.300 -0.042 0.000 2.830 314 W HA 0.568 5.227 4.660 -0.002 0.000 0.335 314 W C -1.089 175.409 176.519 -0.035 0.000 1.043 314 W CA -1.491 55.827 57.345 -0.045 0.000 1.239 314 W CB 0.952 30.384 29.460 -0.046 0.000 1.378 314 W HN 0.726 nan 8.180 nan 0.000 0.456 315 K N 3.948 124.392 120.400 0.073 0.000 2.536 315 K HA 0.921 5.240 4.320 -0.002 0.000 0.269 315 K C -0.615 175.936 176.600 -0.082 0.000 0.965 315 K CA -0.984 55.271 56.287 -0.053 0.000 0.860 315 K CB 1.969 34.472 32.500 0.006 0.000 1.423 315 K HN 0.516 nan 8.250 nan 0.000 0.438 316 G N -0.267 108.465 108.800 -0.113 0.000 2.730 316 G HA2 0.843 4.802 3.960 -0.002 0.000 0.289 316 G HA3 0.843 4.802 3.960 -0.002 0.000 0.289 316 G C -1.619 173.252 174.900 -0.049 0.000 1.341 316 G CA -0.726 44.325 45.100 -0.082 0.000 0.932 316 G HN 0.818 nan 8.290 nan 0.000 0.481 317 A N -1.154 121.658 122.820 -0.014 0.000 2.605 317 A HA 0.710 5.029 4.320 -0.002 0.000 0.294 317 A C -1.535 176.084 177.584 0.059 0.000 1.062 317 A CA -0.423 51.620 52.037 0.010 0.000 0.682 317 A CB 1.531 20.551 19.000 0.032 0.000 1.278 317 A HN 1.698 nan 8.150 nan 0.000 0.410 318 V N 1.526 121.503 119.914 0.106 0.000 2.713 318 V HA 0.578 4.697 4.120 -0.002 0.000 0.307 318 V C 0.524 176.812 176.094 0.322 0.000 1.052 318 V CA 0.380 62.813 62.300 0.222 0.000 0.967 318 V CB 1.135 33.113 31.823 0.259 0.000 1.019 318 V HN 1.333 nan 8.190 nan 0.000 0.459 319 Y N 3.753 124.242 120.300 0.316 0.000 4.656 319 Y HA -0.279 4.270 4.550 -0.002 0.000 0.221 319 Y C 1.509 177.548 175.900 0.232 0.000 1.045 319 Y CA 1.907 60.148 58.100 0.235 0.000 1.926 319 Y CB -1.278 37.192 38.460 0.016 0.000 1.618 319 Y HN 1.389 nan 8.280 nan 0.000 0.615 320 G N -1.078 107.887 108.800 0.275 0.000 2.160 320 G HA2 0.073 4.032 3.960 -0.002 0.000 0.251 320 G HA3 0.073 4.032 3.960 -0.002 0.000 0.251 320 G C 1.500 176.300 174.900 -0.167 0.000 1.008 320 G CA 1.015 46.170 45.100 0.092 0.000 0.724 320 G HN 1.925 nan 8.290 nan 0.000 0.514 321 G N -2.009 106.763 108.800 -0.046 0.000 2.168 321 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.263 321 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.263 321 G C 0.294 175.085 174.900 -0.182 0.000 0.977 321 G CA 0.548 45.572 45.100 -0.126 0.000 0.659 321 G HN 1.229 nan 8.290 nan 0.000 0.533 322 F N 1.267 121.239 119.950 0.038 0.000 2.427 322 F HA 0.439 4.965 4.527 -0.002 0.000 0.352 322 F C 1.117 176.828 175.800 -0.149 0.000 1.100 322 F CA -0.749 57.223 58.000 -0.046 0.000 1.191 322 F CB 1.016 39.978 39.000 -0.063 0.000 1.128 322 F HN -0.210 nan 8.300 nan 0.000 0.533 323 K N 3.164 123.606 120.400 0.071 0.000 2.315 323 K HA 0.059 4.378 4.320 -0.002 0.000 0.291 323 K C 1.213 177.743 176.600 -0.116 0.000 1.074 323 K CA 0.198 56.464 56.287 -0.035 0.000 0.936 323 K CB 0.756 33.251 32.500 -0.008 0.000 1.049 323 K HN 0.845 nan 8.250 nan 0.000 0.471 324 S N 3.318 118.840 115.700 -0.297 0.000 2.380 324 S HA -0.281 4.188 4.470 -0.002 0.000 0.229 324 S C 1.759 176.190 174.600 -0.281 0.000 1.050 324 S CA 1.275 59.184 58.200 -0.485 0.000 1.100 324 S CB -0.171 62.649 63.200 -0.633 0.000 0.984 324 S HN 0.628 nan 8.310 nan 0.000 0.434 325 K N 1.116 121.408 120.400 -0.179 0.000 2.360 325 K HA -0.074 4.245 4.320 -0.002 0.000 0.201 325 K C 1.986 178.534 176.600 -0.087 0.000 1.046 325 K CA 1.463 57.680 56.287 -0.116 0.000 0.945 325 K CB -0.034 32.415 32.500 -0.086 0.000 0.750 325 K HN 0.674 nan 8.250 nan 0.000 0.464 326 E N -1.913 118.239 120.200 -0.079 0.000 2.256 326 E HA 0.033 4.382 4.350 -0.002 0.000 0.198 326 E C 1.938 178.510 176.600 -0.047 0.000 0.908 326 E CA 0.368 56.741 56.400 -0.045 0.000 0.915 326 E CB 0.066 29.757 29.700 -0.016 0.000 0.890 326 E HN 0.286 nan 8.360 nan 0.000 0.484 327 G N 2.442 111.211 108.800 -0.051 0.000 2.446 327 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.217 327 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.217 327 G C 1.558 176.300 174.900 -0.264 0.000 1.168 327 G CA 0.702 45.745 45.100 -0.095 0.000 0.771 327 G HN 0.043 nan 8.290 nan 0.000 0.551 328 I N 1.805 122.226 120.570 -0.248 0.000 2.226 328 I HA -0.065 4.104 4.170 -0.002 0.000 0.245 328 I C 0.016 176.069 176.117 -0.105 0.000 1.100 328 I CA 0.849 62.033 61.300 -0.193 0.000 1.374 328 I CB -2.064 35.850 38.000 -0.144 0.000 1.057 328 I HN 0.113 nan 8.210 nan 0.000 0.413 329 P HA -0.165 nan 4.420 nan 0.000 0.214 329 P C 1.879 179.163 177.300 -0.025 0.000 1.163 329 P CA 1.449 64.524 63.100 -0.041 0.000 0.883 329 P CB -0.032 31.648 31.700 -0.034 0.000 0.788 330 K N -0.432 119.954 120.400 -0.023 0.000 2.063 330 K HA -0.095 4.223 4.320 -0.002 0.000 0.208 330 K C 2.096 178.715 176.600 0.032 0.000 1.048 330 K CA 1.245 57.538 56.287 0.010 0.000 0.928 330 K CB -1.068 31.451 32.500 0.033 0.000 0.713 330 K HN 0.200 nan 8.250 nan 0.000 0.442 331 L N 0.425 121.652 121.223 0.008 0.000 2.046 331 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 331 L C 2.441 179.400 176.870 0.148 0.000 1.077 331 L CA 0.883 55.796 54.840 0.121 0.000 0.747 331 L CB -0.483 41.597 42.059 0.035 0.000 0.896 331 L HN -0.063 nan 8.230 nan 0.000 0.432 332 V N 0.248 120.192 119.914 0.049 0.000 2.282 332 V HA -0.358 3.761 4.120 -0.002 0.000 0.249 332 V C 2.736 178.850 176.094 0.034 0.000 1.057 332 V CA 2.033 64.344 62.300 0.018 0.000 1.032 332 V CB -0.854 30.956 31.823 -0.020 0.000 0.645 332 V HN 0.528 nan 8.190 nan 0.000 0.447 333 A N -0.377 122.450 122.820 0.011 0.000 1.969 333 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 333 A C 1.910 179.466 177.584 -0.048 0.000 1.169 333 A CA 1.966 53.998 52.037 -0.008 0.000 0.635 333 A CB -0.558 18.440 19.000 -0.003 0.000 0.810 333 A HN 0.569 nan 8.150 nan 0.000 0.445 334 D N -1.227 119.144 120.400 -0.048 0.000 2.149 334 D HA -0.076 4.563 4.640 -0.002 0.000 0.201 334 D C 1.512 177.548 176.300 -0.440 0.000 0.972 334 D CA 0.892 54.816 54.000 -0.125 0.000 0.835 334 D CB -0.401 40.429 40.800 0.051 0.000 0.966 334 D HN 0.486 nan 8.370 nan 0.000 0.476 335 F N 1.018 120.483 119.950 -0.809 0.000 2.102 335 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 335 F C 2.066 177.571 175.800 -0.491 0.000 1.105 335 F CA 1.236 58.616 58.000 -1.034 0.000 1.239 335 F CB -0.085 38.494 39.000 -0.701 0.000 0.991 335 F HN -0.178 nan 8.300 nan 0.000 0.474 336 M N 0.352 119.862 119.600 -0.150 0.000 2.279 336 M HA -0.052 4.426 4.480 -0.002 0.000 0.264 336 M C 2.187 178.368 176.300 -0.199 0.000 1.062 336 M CA 1.333 56.550 55.300 -0.140 0.000 1.099 336 M CB -1.926 30.658 32.600 -0.026 0.000 1.394 336 M HN 0.316 nan 8.290 nan 0.000 0.426 337 A N -0.355 122.345 122.820 -0.201 0.000 2.252 337 A HA 0.010 4.329 4.320 -0.002 0.000 0.207 337 A C 0.783 178.244 177.584 -0.206 0.000 1.194 337 A CA 0.132 52.072 52.037 -0.161 0.000 0.809 337 A CB -0.448 18.485 19.000 -0.112 0.000 0.814 337 A HN 0.504 nan 8.150 nan 0.000 0.482 338 K N -1.172 119.032 120.400 -0.327 0.000 3.150 338 K HA -0.187 4.132 4.320 -0.002 0.000 0.267 338 K C 0.190 176.623 176.600 -0.278 0.000 1.028 338 K CA 1.165 57.238 56.287 -0.355 0.000 0.753 338 K CB -1.272 31.085 32.500 -0.238 0.000 1.288 338 K HN 0.621 nan 8.250 nan 0.000 0.473 339 K N -0.221 119.975 120.400 -0.341 0.000 2.367 339 K HA 0.100 4.419 4.320 -0.002 0.000 0.194 339 K C 0.096 176.682 176.600 -0.023 0.000 1.027 339 K CA 0.527 56.722 56.287 -0.153 0.000 1.075 339 K CB 0.298 32.755 32.500 -0.072 0.000 0.845 339 K HN 0.332 nan 8.250 nan 0.000 0.529 340 F N -3.232 116.654 119.950 -0.107 0.000 2.741 340 F HA 0.505 5.031 4.527 -0.002 0.000 0.311 340 F C -1.192 174.524 175.800 -0.141 0.000 1.149 340 F CA -1.429 56.530 58.000 -0.069 0.000 0.930 340 F CB 0.957 39.942 39.000 -0.024 0.000 1.312 340 F HN -0.418 nan 8.300 nan 0.000 0.450 341 S N 1.197 117.033 115.700 0.227 0.000 2.526 341 S HA 0.642 5.111 4.470 -0.002 0.000 0.293 341 S C -0.056 174.675 174.600 0.218 0.000 1.092 341 S CA -0.814 57.476 58.200 0.150 0.000 0.980 341 S CB 1.856 65.089 63.200 0.055 0.000 1.048 341 S HN 0.751 nan 8.310 nan 0.000 0.483 342 L N 1.137 122.519 121.223 0.265 0.000 2.693 342 L HA 0.155 4.493 4.340 -0.002 0.000 0.235 342 L C 1.213 178.134 176.870 0.085 0.000 1.127 342 L CA 0.106 55.015 54.840 0.115 0.000 0.914 342 L CB -0.207 41.873 42.059 0.036 0.000 1.193 342 L HN 0.645 nan 8.230 nan 0.000 0.502 343 D N 1.723 122.179 120.400 0.093 0.000 2.116 343 D HA -0.247 4.392 4.640 -0.002 0.000 0.193 343 D C 2.154 178.478 176.300 0.041 0.000 0.998 343 D CA 1.777 55.812 54.000 0.057 0.000 0.836 343 D CB 0.241 41.069 40.800 0.046 0.000 0.951 343 D HN 0.368 nan 8.370 nan 0.000 0.449 344 A N 0.966 123.816 122.820 0.050 0.000 1.986 344 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 344 A C 2.394 180.005 177.584 0.045 0.000 1.171 344 A CA 1.090 53.154 52.037 0.046 0.000 0.640 344 A CB -0.701 18.335 19.000 0.060 0.000 0.811 344 A HN 0.218 nan 8.150 nan 0.000 0.451 345 L N -0.916 120.341 121.223 0.056 0.000 2.270 345 L HA 0.139 4.478 4.340 -0.002 0.000 0.210 345 L C 0.305 177.199 176.870 0.040 0.000 1.104 345 L CA 0.100 54.976 54.840 0.059 0.000 0.804 345 L CB -0.312 41.795 42.059 0.079 0.000 0.937 345 L HN 0.233 nan 8.230 nan 0.000 0.450 346 I N 0.559 121.146 120.570 0.027 0.000 2.352 346 I HA 0.024 4.192 4.170 -0.002 0.000 0.290 346 I C 1.048 177.155 176.117 -0.017 0.000 1.036 346 I CA 0.069 61.377 61.300 0.013 0.000 1.336 346 I CB 1.223 39.229 38.000 0.011 0.000 1.407 346 I HN 0.086 nan 8.210 nan 0.000 0.497 347 T N 0.232 114.772 114.554 -0.023 0.000 3.040 347 T HA 0.324 4.673 4.350 -0.002 0.000 0.266 347 T C 0.151 174.630 174.700 -0.369 0.000 1.005 347 T CA -0.153 61.862 62.100 -0.141 0.000 0.906 347 T CB -0.071 68.753 68.868 -0.072 0.000 1.082 347 T HN 0.612 nan 8.240 nan 0.000 0.531 348 H N -0.969 118.079 119.070 -0.036 0.000 3.037 348 H HA 0.698 5.253 4.556 -0.002 0.000 0.336 348 H C -1.697 173.600 175.328 -0.053 0.000 1.323 348 H CA -0.787 55.232 56.048 -0.048 0.000 1.159 348 H CB 1.959 31.682 29.762 -0.065 0.000 1.882 348 H HN 0.081 nan 8.280 nan 0.000 0.535 349 V N 2.709 122.662 119.914 0.066 0.000 2.888 349 V HA 0.566 4.685 4.120 -0.002 0.000 0.309 349 V C -1.039 175.047 176.094 -0.013 0.000 1.114 349 V CA -0.638 61.665 62.300 0.006 0.000 0.940 349 V CB 2.207 34.026 31.823 -0.007 0.000 1.021 349 V HN 0.488 nan 8.190 nan 0.000 0.426 350 L N 4.733 125.921 121.223 -0.058 0.000 2.466 350 L HA 0.561 4.900 4.340 -0.002 0.000 0.258 350 L C -2.714 174.085 176.870 -0.119 0.000 0.973 350 L CA -1.754 53.035 54.840 -0.084 0.000 0.826 350 L CB 3.327 45.318 42.059 -0.113 0.000 1.372 350 L HN 0.407 nan 8.230 nan 0.000 0.409 351 P HA -0.030 nan 4.420 nan 0.000 0.269 351 P C 0.671 177.856 177.300 -0.191 0.000 1.209 351 P CA -0.144 62.877 63.100 -0.131 0.000 0.776 351 P CB 0.693 32.343 31.700 -0.084 0.000 0.876 352 F N 3.225 122.905 119.950 -0.451 0.000 2.184 352 F HA -0.260 4.266 4.527 -0.002 0.000 0.301 352 F C 1.592 177.197 175.800 -0.324 0.000 1.076 352 F CA 1.976 59.658 58.000 -0.530 0.000 1.295 352 F CB -0.596 37.925 39.000 -0.798 0.000 1.026 352 F HN 0.281 nan 8.300 nan 0.000 0.494 353 E N 0.104 120.087 120.200 -0.362 0.000 2.333 353 E HA -0.142 4.207 4.350 -0.002 0.000 0.198 353 E C 1.682 178.074 176.600 -0.347 0.000 1.007 353 E CA 0.851 57.025 56.400 -0.377 0.000 0.845 353 E CB -0.271 29.343 29.700 -0.145 0.000 0.766 353 E HN 0.255 nan 8.360 nan 0.000 0.507 354 K N 0.312 120.533 120.400 -0.298 0.000 2.444 354 K HA 0.084 4.402 4.320 -0.002 0.000 0.193 354 K C 1.686 178.135 176.600 -0.252 0.000 1.024 354 K CA -0.105 56.045 56.287 -0.228 0.000 1.077 354 K CB -0.091 32.309 32.500 -0.167 0.000 0.833 354 K HN 0.194 nan 8.250 nan 0.000 0.517 355 I N 2.263 122.600 120.570 -0.389 0.000 2.178 355 I HA -0.485 3.684 4.170 -0.002 0.000 0.243 355 I C 1.382 177.471 176.117 -0.048 0.000 1.019 355 I CA 1.865 62.951 61.300 -0.356 0.000 1.294 355 I CB -0.079 37.479 38.000 -0.735 0.000 0.996 355 I HN 0.215 nan 8.210 nan 0.000 0.415 356 N N 0.253 118.930 118.700 -0.038 0.000 2.223 356 N HA -0.233 4.506 4.740 -0.002 0.000 0.185 356 N C 1.812 177.343 175.510 0.035 0.000 1.016 356 N CA 1.590 54.683 53.050 0.071 0.000 0.863 356 N CB -0.425 38.074 38.487 0.020 0.000 0.983 356 N HN 0.617 nan 8.380 nan 0.000 0.429 357 E N 0.243 120.416 120.200 -0.046 0.000 2.106 357 E HA -0.082 4.267 4.350 -0.002 0.000 0.192 357 E C 1.925 178.447 176.600 -0.130 0.000 0.984 357 E CA 1.022 57.373 56.400 -0.082 0.000 0.806 357 E CB -0.170 29.470 29.700 -0.100 0.000 0.750 357 E HN 0.371 nan 8.360 nan 0.000 0.458 358 G N -0.086 108.627 108.800 -0.144 0.000 2.408 358 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.217 358 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.217 358 G C 1.191 175.884 174.900 -0.345 0.000 1.150 358 G CA 0.412 45.363 45.100 -0.248 0.000 0.776 358 G HN 0.215 nan 8.290 nan 0.000 0.542 359 F N 1.332 121.120 119.950 -0.270 0.000 2.234 359 F HA 0.045 4.571 4.527 -0.002 0.000 0.299 359 F C 2.309 177.665 175.800 -0.739 0.000 1.087 359 F CA 1.238 58.994 58.000 -0.406 0.000 1.340 359 F CB -0.016 38.842 39.000 -0.236 0.000 1.031 359 F HN 0.066 nan 8.300 nan 0.000 0.500 360 D N 0.006 120.233 120.400 -0.288 0.000 2.144 360 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 360 D C 2.366 178.547 176.300 -0.198 0.000 0.978 360 D CA 0.992 54.869 54.000 -0.206 0.000 0.833 360 D CB -0.384 40.379 40.800 -0.060 0.000 0.961 360 D HN 0.203 nan 8.370 nan 0.000 0.470 361 L N 0.027 121.099 121.223 -0.251 0.000 2.275 361 L HA -0.101 4.238 4.340 -0.002 0.000 0.215 361 L C 2.195 178.949 176.870 -0.193 0.000 1.119 361 L CA 0.239 54.931 54.840 -0.248 0.000 0.790 361 L CB -0.280 41.526 42.059 -0.422 0.000 0.919 361 L HN 0.100 nan 8.230 nan 0.000 0.443 362 L N -0.303 120.764 121.223 -0.261 0.000 2.005 362 L HA -0.190 4.149 4.340 -0.002 0.000 0.207 362 L C 2.510 179.373 176.870 -0.012 0.000 1.072 362 L CA 1.862 56.587 54.840 -0.191 0.000 0.744 362 L CB -0.600 41.254 42.059 -0.341 0.000 0.895 362 L HN 0.215 nan 8.230 nan 0.000 0.433 363 H N -1.469 117.562 119.070 -0.065 0.000 2.422 363 H HA -0.092 4.462 4.556 -0.002 0.000 0.298 363 H C 1.999 177.321 175.328 -0.009 0.000 1.098 363 H CA 1.019 57.057 56.048 -0.017 0.000 1.315 363 H CB -0.064 29.699 29.762 0.002 0.000 1.382 363 H HN 0.507 nan 8.280 nan 0.000 0.523 364 S N -0.471 115.279 115.700 0.084 0.000 2.593 364 S HA 0.152 4.621 4.470 -0.002 0.000 0.217 364 S C 1.907 176.525 174.600 0.030 0.000 0.966 364 S CA 0.274 58.500 58.200 0.044 0.000 0.914 364 S CB 0.306 63.514 63.200 0.012 0.000 0.776 364 S HN 0.670 nan 8.310 nan 0.000 0.523 365 G N 2.773 111.593 108.800 0.033 0.000 2.189 365 G HA2 -0.430 3.528 3.960 -0.002 0.000 0.267 365 G HA3 -0.430 3.528 3.960 -0.002 0.000 0.267 365 G C 0.853 175.767 174.900 0.023 0.000 0.975 365 G CA 0.819 45.937 45.100 0.030 0.000 0.644 365 G HN 0.755 nan 8.290 nan 0.000 0.537 366 K N 0.407 120.822 120.400 0.026 0.000 2.228 366 K HA 0.222 4.541 4.320 -0.002 0.000 0.202 366 K C 1.465 178.131 176.600 0.110 0.000 1.051 366 K CA 1.243 57.566 56.287 0.059 0.000 0.960 366 K CB -0.099 32.447 32.500 0.075 0.000 0.743 366 K HN 0.790 nan 8.250 nan 0.000 0.458 367 S N -0.226 115.530 115.700 0.094 0.000 2.690 367 S HA 0.466 4.935 4.470 -0.002 0.000 0.291 367 S C 0.776 175.415 174.600 0.065 0.000 1.138 367 S CA -1.069 57.212 58.200 0.135 0.000 1.013 367 S CB 1.216 64.480 63.200 0.108 0.000 1.053 367 S HN 0.178 nan 8.310 nan 0.000 0.539 368 I N -0.380 120.231 120.570 0.068 0.000 5.420 368 I HA 0.360 4.528 4.170 -0.002 0.000 0.236 368 I C 0.584 176.722 176.117 0.034 0.000 0.905 368 I CA -0.774 60.557 61.300 0.051 0.000 2.003 368 I CB -0.032 38.000 38.000 0.053 0.000 1.473 368 I HN 0.347 nan 8.210 nan 0.000 0.475 369 R N 1.517 122.039 120.500 0.037 0.000 2.486 369 R HA 0.530 4.869 4.340 -0.002 0.000 0.286 369 R C -1.148 175.165 176.300 0.020 0.000 0.999 369 R CA -0.171 55.939 56.100 0.017 0.000 0.993 369 R CB 1.384 31.701 30.300 0.029 0.000 1.084 369 R HN 0.295 nan 8.270 nan 0.000 0.487 370 T N 1.493 116.036 114.554 -0.018 0.000 2.879 370 T HA 0.368 4.717 4.350 -0.002 0.000 0.290 370 T C -0.512 174.164 174.700 -0.041 0.000 0.993 370 T CA -0.497 61.592 62.100 -0.019 0.000 0.975 370 T CB 2.002 70.814 68.868 -0.092 0.000 0.981 370 T HN 0.113 nan 8.240 nan 0.000 0.439 371 V N 4.713 124.615 119.914 -0.019 0.000 2.483 371 V HA 0.531 4.650 4.120 -0.002 0.000 0.295 371 V C -0.359 175.706 176.094 -0.048 0.000 1.035 371 V CA -0.824 61.467 62.300 -0.016 0.000 0.896 371 V CB 1.539 33.363 31.823 0.002 0.000 0.986 371 V HN 0.707 nan 8.190 nan 0.000 0.447 372 L N 4.615 125.801 121.223 -0.061 0.000 2.305 372 L HA 0.573 4.912 4.340 -0.002 0.000 0.284 372 L C 0.240 176.988 176.870 -0.205 0.000 1.013 372 L CA -0.313 54.435 54.840 -0.153 0.000 0.819 372 L CB 1.987 43.925 42.059 -0.202 0.000 1.227 372 L HN 0.692 nan 8.230 nan 0.000 0.417 373 T N -0.089 114.332 114.554 -0.222 0.000 2.934 373 T HA 0.682 5.031 4.350 -0.002 0.000 0.283 373 T C -0.341 174.124 174.700 -0.392 0.000 1.005 373 T CA -0.494 61.502 62.100 -0.174 0.000 1.041 373 T CB 1.463 70.304 68.868 -0.045 0.000 1.042 373 T HN 0.080 nan 8.240 nan 0.000 0.505 374 F N 0.000 119.940 119.950 -0.016 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.915 39.000 -0.141 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574