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 2eq5_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYTIGLIRVI TLEDKEILNL HGRIIESAFP ELKVVSRCIE DQPKGIYNEE DATA SEQUENCE TEREAEPKII RLAKEFEREG VDAIIISCAA DPAVEKVRKL LSIPVIGAGS DATA SEQUENCE SVSALALAYG RRVGVLNLXX ETPKVIRSIL GNNLIAEDHP SGVSNTLDLL DATA SEQUENCE TDWGRREVIN AAKRLKEKGV EVIALGCTGM STIGIAPVLE EEVGIPVIDP DATA SEQUENCE VIASGAVALH ALKRRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.519 176.600 -0.135 0.000 0.988 3 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 3 K CB 0.000 32.513 32.500 0.022 0.000 1.064 4 Y N 0.175 120.475 120.300 0.000 0.000 2.408 4 Y HA 0.437 4.987 4.550 0.000 0.000 0.324 4 Y C 0.639 176.532 175.900 -0.012 0.000 1.302 4 Y CA -0.328 57.766 58.100 -0.011 0.000 1.384 4 Y CB 1.533 39.980 38.460 -0.022 0.000 1.367 4 Y HN 0.328 nan 8.280 nan 0.000 0.525 5 T N 3.203 117.849 114.554 0.152 0.000 2.847 5 T HA 0.448 4.798 4.350 0.000 0.000 0.291 5 T C -0.794 173.905 174.700 -0.001 0.000 0.998 5 T CA -0.521 61.615 62.100 0.061 0.000 0.967 5 T CB 0.299 69.192 68.868 0.042 0.000 0.954 5 T HN 0.206 nan 8.240 nan 0.000 0.441 6 I N 2.840 123.383 120.570 -0.045 0.000 2.353 6 I HA 0.408 4.578 4.170 0.000 0.000 0.293 6 I C 1.047 176.984 176.117 -0.300 0.000 0.992 6 I CA -0.554 60.665 61.300 -0.136 0.000 1.268 6 I CB 1.257 39.201 38.000 -0.093 0.000 1.387 6 I HN 0.737 nan 8.210 nan 0.000 0.478 7 G N 7.123 115.592 108.800 -0.553 0.000 2.504 7 G HA2 0.478 4.438 3.960 0.000 0.000 0.326 7 G HA3 0.478 4.438 3.960 0.000 0.000 0.326 7 G C -0.676 173.670 174.900 -0.924 0.000 1.073 7 G CA -0.364 43.890 45.100 -1.411 0.000 1.030 7 G HN 0.556 nan 8.290 nan 0.000 0.448 8 L N 3.572 124.510 121.223 -0.475 0.000 2.275 8 L HA 0.591 4.931 4.340 0.000 0.000 0.288 8 L C -0.307 176.631 176.870 0.115 0.000 1.046 8 L CA -0.860 53.918 54.840 -0.103 0.000 0.805 8 L CB 0.914 42.969 42.059 -0.007 0.000 1.193 8 L HN 0.326 nan 8.230 nan 0.000 0.426 9 I N 5.702 126.358 120.570 0.142 0.000 2.312 9 I HA 0.359 4.529 4.170 0.000 0.000 0.290 9 I C -0.209 175.976 176.117 0.114 0.000 1.008 9 I CA -0.721 60.693 61.300 0.190 0.000 1.226 9 I CB 0.866 38.978 38.000 0.186 0.000 1.371 9 I HN 0.501 nan 8.210 nan 0.000 0.468 10 R N 5.254 125.803 120.500 0.081 0.000 2.254 10 R HA 0.191 4.531 4.340 0.000 0.000 0.318 10 R C 0.477 176.797 176.300 0.033 0.000 1.031 10 R CA -0.400 55.714 56.100 0.023 0.000 0.905 10 R CB 1.561 31.833 30.300 -0.047 0.000 1.050 10 R HN 0.590 nan 8.270 nan 0.000 0.456 11 V N 1.471 121.409 119.914 0.040 0.000 3.416 11 V HA 0.353 4.473 4.120 0.000 0.000 0.334 11 V C 0.714 176.828 176.094 0.032 0.000 1.271 11 V CA 0.133 62.459 62.300 0.044 0.000 1.274 11 V CB -0.962 30.896 31.823 0.058 0.000 1.153 11 V HN 0.597 nan 8.190 nan 0.000 0.433 12 I N -0.337 120.240 120.570 0.011 0.000 2.722 12 I HA 0.436 4.606 4.170 0.000 0.000 0.292 12 I C -0.178 175.933 176.117 -0.010 0.000 1.267 12 I CA -0.250 61.051 61.300 0.001 0.000 1.036 12 I CB 2.305 40.299 38.000 -0.010 0.000 1.281 12 I HN 0.062 nan 8.210 nan 0.000 0.423 13 T N 7.989 122.538 114.554 -0.008 0.000 2.817 13 T HA 0.340 4.690 4.350 0.000 0.000 0.295 13 T C -0.270 174.419 174.700 -0.019 0.000 0.958 13 T CA 0.284 62.377 62.100 -0.011 0.000 1.157 13 T CB -0.242 68.621 68.868 -0.008 0.000 0.898 13 T HN 0.289 nan 8.240 nan 0.000 0.536 14 L N 3.944 125.154 121.223 -0.021 0.000 2.343 14 L HA 0.370 4.710 4.340 0.000 0.000 0.278 14 L C 1.275 178.134 176.870 -0.018 0.000 0.996 14 L CA -0.766 54.059 54.840 -0.025 0.000 0.831 14 L CB 1.713 43.749 42.059 -0.037 0.000 1.232 14 L HN 0.513 nan 8.230 nan 0.000 0.413 15 E N 0.859 121.050 120.200 -0.015 0.000 2.028 15 E HA -0.109 4.242 4.350 0.000 0.000 0.190 15 E C 0.141 176.735 176.600 -0.010 0.000 0.984 15 E CA 0.902 57.295 56.400 -0.011 0.000 0.800 15 E CB 0.113 29.807 29.700 -0.010 0.000 0.758 15 E HN 0.621 nan 8.360 nan 0.000 0.448 16 D N 1.256 121.650 120.400 -0.010 0.000 2.383 16 D HA -0.036 4.604 4.640 0.000 0.000 0.252 16 D C 1.037 177.332 176.300 -0.008 0.000 1.166 16 D CA 0.187 54.182 54.000 -0.008 0.000 0.879 16 D CB 0.972 41.767 40.800 -0.008 0.000 1.164 16 D HN -0.115 nan 8.370 nan 0.000 0.462 17 K N 3.093 123.491 120.400 -0.003 0.000 2.063 17 K HA -0.276 4.044 4.320 0.000 0.000 0.208 17 K C 1.492 178.093 176.600 0.001 0.000 1.048 17 K CA 1.520 57.807 56.287 0.001 0.000 0.928 17 K CB 0.049 32.552 32.500 0.005 0.000 0.713 17 K HN 0.462 nan 8.250 nan 0.000 0.442 18 E N 1.279 121.480 120.200 0.001 0.000 2.058 18 E HA -0.187 4.163 4.350 0.000 0.000 0.194 18 E C 1.753 178.352 176.600 -0.002 0.000 0.997 18 E CA 1.871 58.273 56.400 0.002 0.000 0.801 18 E CB -0.312 29.389 29.700 0.002 0.000 0.746 18 E HN 0.498 nan 8.360 nan 0.000 0.450 19 I N 0.168 120.732 120.570 -0.010 0.000 2.546 19 I HA -0.139 4.031 4.170 0.000 0.000 0.255 19 I C 2.253 178.343 176.117 -0.045 0.000 1.163 19 I CA 0.494 61.781 61.300 -0.021 0.000 1.457 19 I CB -0.182 37.804 38.000 -0.022 0.000 1.092 19 I HN 0.204 nan 8.210 nan 0.000 0.434 20 L N 0.706 121.907 121.223 -0.036 0.000 2.156 20 L HA -0.027 4.313 4.340 0.000 0.000 0.208 20 L C 1.501 178.345 176.870 -0.043 0.000 1.095 20 L CA 1.840 56.653 54.840 -0.047 0.000 0.770 20 L CB -0.443 41.605 42.059 -0.019 0.000 0.914 20 L HN 0.180 nan 8.230 nan 0.000 0.439 21 N N -0.355 118.337 118.700 -0.012 0.000 2.327 21 N HA 0.116 4.856 4.740 0.000 0.000 0.231 21 N C 1.357 176.883 175.510 0.028 0.000 1.130 21 N CA 0.093 53.151 53.050 0.013 0.000 0.845 21 N CB 0.343 38.846 38.487 0.026 0.000 1.073 21 N HN 0.400 nan 8.380 nan 0.000 0.496 22 L N 0.038 121.267 121.223 0.011 0.000 1.961 22 L HA -0.181 4.159 4.340 0.000 0.000 0.210 22 L C 2.013 178.990 176.870 0.179 0.000 1.072 22 L CA 1.429 56.314 54.840 0.075 0.000 0.749 22 L CB -0.656 41.449 42.059 0.077 0.000 0.889 22 L HN 0.381 nan 8.230 nan 0.000 0.432 23 H N -0.930 118.152 119.070 0.020 0.000 2.387 23 H HA -0.141 4.415 4.556 0.000 0.000 0.299 23 H C 2.227 177.572 175.328 0.029 0.000 1.099 23 H CA 0.568 56.630 56.048 0.023 0.000 1.315 23 H CB -0.147 29.630 29.762 0.025 0.000 1.380 23 H HN 0.455 nan 8.280 nan 0.000 0.513 24 G N 0.684 109.577 108.800 0.155 0.000 2.402 24 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 24 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 24 G C 1.800 176.748 174.900 0.080 0.000 1.162 24 G CA 0.463 45.621 45.100 0.097 0.000 0.777 24 G HN 0.214 nan 8.290 nan 0.000 0.539 25 R N 0.098 120.641 120.500 0.071 0.000 2.081 25 R HA 0.106 4.446 4.340 0.000 0.000 0.235 25 R C 2.586 178.909 176.300 0.038 0.000 1.131 25 R CA 0.868 56.997 56.100 0.049 0.000 0.960 25 R CB -0.483 29.840 30.300 0.039 0.000 0.856 25 R HN 0.450 nan 8.270 nan 0.000 0.436 26 I N -0.011 120.585 120.570 0.044 0.000 2.127 26 I HA -0.332 3.838 4.170 0.000 0.000 0.241 26 I C 1.975 178.099 176.117 0.011 0.000 1.075 26 I CA 1.536 62.844 61.300 0.014 0.000 1.334 26 I CB -0.274 37.733 38.000 0.013 0.000 1.040 26 I HN 0.169 nan 8.210 nan 0.000 0.405 27 I N 0.433 121.046 120.570 0.071 0.000 2.286 27 I HA -0.274 3.896 4.170 0.000 0.000 0.248 27 I C 2.371 178.581 176.117 0.156 0.000 1.115 27 I CA 1.477 62.873 61.300 0.160 0.000 1.392 27 I CB -0.444 37.658 38.000 0.171 0.000 1.065 27 I HN 0.283 nan 8.210 nan 0.000 0.418 28 E N 0.448 120.702 120.200 0.091 0.000 2.107 28 E HA -0.129 4.221 4.350 0.000 0.000 0.191 28 E C 2.307 178.922 176.600 0.026 0.000 0.982 28 E CA 1.388 57.835 56.400 0.078 0.000 0.809 28 E CB -0.077 29.659 29.700 0.059 0.000 0.756 28 E HN 0.392 nan 8.360 nan 0.000 0.459 29 S N 0.957 116.645 115.700 -0.020 0.000 2.387 29 S HA -0.065 4.405 4.470 0.000 0.000 0.226 29 S C 2.123 176.631 174.600 -0.154 0.000 1.026 29 S CA 0.866 59.029 58.200 -0.062 0.000 0.972 29 S CB -0.015 63.151 63.200 -0.057 0.000 0.814 29 S HN 0.350 nan 8.310 nan 0.000 0.477 30 A N 0.543 123.192 122.820 -0.284 0.000 1.970 30 A HA 0.247 4.567 4.320 0.000 0.000 0.216 30 A C 0.240 177.279 177.584 -0.909 0.000 1.170 30 A CA 0.720 52.356 52.037 -0.668 0.000 0.645 30 A CB -0.153 18.283 19.000 -0.940 0.000 0.816 30 A HN 0.419 nan 8.150 nan 0.000 0.447 31 F N -1.722 118.235 119.950 0.012 0.000 2.810 31 F HA 0.395 4.922 4.527 0.000 0.000 0.373 31 F C -2.366 173.450 175.800 0.028 0.000 1.174 31 F CA -2.276 55.735 58.000 0.018 0.000 1.141 31 F CB 1.481 40.487 39.000 0.011 0.000 1.420 31 F HN -0.064 nan 8.300 nan 0.000 0.518 32 P HA -0.103 nan 4.420 nan 0.000 0.228 32 P C 0.683 178.060 177.300 0.129 0.000 1.151 32 P CA 1.149 64.311 63.100 0.103 0.000 0.770 32 P CB 0.223 31.961 31.700 0.064 0.000 0.786 33 E N -1.126 119.180 120.200 0.176 0.000 2.511 33 E HA 0.049 4.399 4.350 0.000 0.000 0.196 33 E C 0.306 177.052 176.600 0.244 0.000 1.066 33 E CA 0.391 56.914 56.400 0.205 0.000 0.871 33 E CB -0.203 29.636 29.700 0.232 0.000 0.863 33 E HN 0.288 nan 8.360 nan 0.000 0.520 34 L N 0.507 121.842 121.223 0.186 0.000 2.362 34 L HA 0.470 4.810 4.340 0.000 0.000 0.271 34 L C -0.325 176.612 176.870 0.113 0.000 1.002 34 L CA -1.005 53.928 54.840 0.155 0.000 0.818 34 L CB 1.942 44.065 42.059 0.107 0.000 1.298 34 L HN -0.209 nan 8.230 nan 0.000 0.420 35 K N 1.920 122.375 120.400 0.091 0.000 2.307 35 K HA 0.602 4.922 4.320 0.000 0.000 0.263 35 K C -1.421 175.206 176.600 0.045 0.000 0.973 35 K CA -0.548 55.777 56.287 0.064 0.000 0.846 35 K CB 1.783 34.315 32.500 0.054 0.000 1.100 35 K HN 0.374 nan 8.250 nan 0.000 0.438 36 V N 5.024 124.963 119.914 0.042 0.000 2.328 36 V HA 0.235 4.355 4.120 0.000 0.000 0.278 36 V C -0.383 175.728 176.094 0.030 0.000 1.021 36 V CA -0.960 61.352 62.300 0.020 0.000 0.838 36 V CB 1.385 33.229 31.823 0.035 0.000 0.999 36 V HN 0.497 nan 8.190 nan 0.000 0.447 37 V N 4.643 124.564 119.914 0.012 0.000 2.368 37 V HA 0.316 4.436 4.120 0.000 0.000 0.266 37 V C 0.499 176.680 176.094 0.145 0.000 1.045 37 V CA 0.044 62.404 62.300 0.100 0.000 0.899 37 V CB 1.150 33.089 31.823 0.192 0.000 1.006 37 V HN 0.902 nan 8.190 nan 0.000 0.470 38 S N 6.178 121.971 115.700 0.154 0.000 2.541 38 S HA 0.750 5.220 4.470 0.000 0.000 0.283 38 S C -0.153 174.572 174.600 0.208 0.000 1.196 38 S CA -0.797 57.505 58.200 0.170 0.000 1.062 38 S CB 1.239 64.489 63.200 0.084 0.000 1.009 38 S HN 0.718 nan 8.310 nan 0.000 0.502 39 R N 0.293 120.935 120.500 0.237 0.000 2.668 39 R HA 0.562 4.902 4.340 0.000 0.000 0.272 39 R C -1.120 175.229 176.300 0.082 0.000 1.019 39 R CA -0.740 55.432 56.100 0.120 0.000 0.894 39 R CB 1.474 31.786 30.300 0.021 0.000 1.228 39 R HN 0.858 nan 8.270 nan 0.000 0.460 40 C N 1.034 120.348 119.300 0.025 0.000 2.562 40 C HA 0.760 5.220 4.460 0.000 0.000 0.332 40 C C 0.870 175.862 174.990 0.003 0.000 1.201 40 C CA -1.156 57.872 59.018 0.016 0.000 1.803 40 C CB 0.148 27.887 27.740 -0.002 0.000 2.328 40 C HN 0.915 nan 8.230 nan 0.000 0.500 41 I N 0.008 120.585 120.570 0.011 0.000 2.945 41 I HA 0.530 4.700 4.170 0.000 0.000 0.292 41 I C -0.007 176.111 176.117 0.001 0.000 1.093 41 I CA 0.163 61.467 61.300 0.007 0.000 1.336 41 I CB 0.422 38.433 38.000 0.019 0.000 1.435 41 I HN 0.597 nan 8.210 nan 0.000 0.593 42 E N 1.956 122.155 120.200 -0.001 0.000 2.222 42 E HA 0.198 4.548 4.350 0.000 0.000 0.272 42 E C -0.516 176.088 176.600 0.006 0.000 0.982 42 E CA -0.366 56.033 56.400 -0.001 0.000 0.842 42 E CB 0.989 30.684 29.700 -0.007 0.000 1.144 42 E HN 0.718 nan 8.360 nan 0.000 0.397 43 D N 0.956 121.360 120.400 0.006 0.000 2.981 43 D HA -0.187 4.453 4.640 0.000 0.000 0.223 43 D C -0.062 176.251 176.300 0.021 0.000 1.151 43 D CA 0.832 54.839 54.000 0.012 0.000 0.827 43 D CB -1.019 39.789 40.800 0.013 0.000 1.101 43 D HN 0.292 nan 8.370 nan 0.000 0.426 44 Q N -0.845 118.966 119.800 0.019 0.000 2.656 44 Q HA 0.287 4.627 4.340 0.000 0.000 0.389 44 Q C -1.994 174.012 176.000 0.010 0.000 0.883 44 Q CA -1.407 54.414 55.803 0.029 0.000 1.056 44 Q CB 1.215 29.973 28.738 0.033 0.000 1.391 44 Q HN 0.011 nan 8.270 nan 0.000 0.399 45 P HA -0.159 nan 4.420 nan 0.000 0.216 45 P C 0.068 177.342 177.300 -0.044 0.000 1.150 45 P CA 1.363 64.451 63.100 -0.020 0.000 0.837 45 P CB 0.328 32.016 31.700 -0.020 0.000 0.786 46 K N -1.304 119.058 120.400 -0.064 0.000 2.374 46 K HA 0.319 4.639 4.320 0.000 0.000 0.196 46 K C 1.153 177.692 176.600 -0.100 0.000 1.023 46 K CA 0.325 56.520 56.287 -0.153 0.000 1.103 46 K CB -0.065 32.234 32.500 -0.334 0.000 0.848 46 K HN 0.108 nan 8.250 nan 0.000 0.528 47 G N 2.144 110.943 108.800 -0.002 0.000 2.598 47 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 47 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 47 G C -0.436 174.555 174.900 0.152 0.000 1.302 47 G CA -0.616 44.516 45.100 0.052 0.000 0.903 47 G HN 0.180 nan 8.290 nan 0.000 0.575 48 I N 1.811 122.476 120.570 0.158 0.000 2.328 48 I HA 0.407 4.577 4.170 0.000 0.000 0.287 48 I C 0.853 177.125 176.117 0.258 0.000 1.012 48 I CA -0.531 60.886 61.300 0.196 0.000 1.195 48 I CB 0.918 38.978 38.000 0.101 0.000 1.350 48 I HN 0.675 nan 8.210 nan 0.000 0.464 49 Y N 4.386 124.691 120.300 0.009 0.000 2.585 49 Y HA 0.345 4.895 4.550 0.000 0.000 0.272 49 Y C 0.364 176.265 175.900 0.002 0.000 1.119 49 Y CA -0.853 57.251 58.100 0.006 0.000 1.255 49 Y CB -0.468 37.996 38.460 0.007 0.000 1.284 49 Y HN 0.525 nan 8.280 nan 0.000 0.499 50 N N 0.198 118.637 118.700 -0.434 0.000 2.989 50 N HA 0.172 4.912 4.740 0.000 0.000 0.338 50 N C 0.630 176.020 175.510 -0.200 0.000 1.369 50 N CA -0.320 52.518 53.050 -0.353 0.000 0.794 50 N CB 0.581 38.744 38.487 -0.539 0.000 1.359 50 N HN 0.134 nan 8.380 nan 0.000 0.609 51 E N -1.105 119.003 120.200 -0.154 0.000 2.318 51 E HA -0.094 4.256 4.350 0.000 0.000 0.193 51 E C 1.064 177.613 176.600 -0.086 0.000 0.998 51 E CA 0.309 56.655 56.400 -0.091 0.000 0.859 51 E CB 0.134 29.794 29.700 -0.066 0.000 0.812 51 E HN 0.709 nan 8.360 nan 0.000 0.492 52 E N -0.217 119.912 120.200 -0.118 0.000 2.112 52 E HA -0.122 4.228 4.350 0.000 0.000 0.190 52 E C 1.907 178.465 176.600 -0.070 0.000 0.979 52 E CA 1.229 57.577 56.400 -0.085 0.000 0.814 52 E CB 0.050 29.696 29.700 -0.089 0.000 0.762 52 E HN 0.107 nan 8.360 nan 0.000 0.460 53 T N 0.308 114.793 114.554 -0.115 0.000 2.867 53 T HA -0.188 4.162 4.350 0.000 0.000 0.268 53 T C 1.735 176.441 174.700 0.010 0.000 1.057 53 T CA 1.704 63.788 62.100 -0.026 0.000 1.136 53 T CB -0.192 68.672 68.868 -0.007 0.000 0.874 53 T HN 0.307 nan 8.240 nan 0.000 0.466 54 E N 0.833 121.023 120.200 -0.017 0.000 2.072 54 E HA -0.104 4.247 4.350 0.000 0.000 0.191 54 E C 2.311 178.914 176.600 0.004 0.000 0.985 54 E CA 1.283 57.686 56.400 0.004 0.000 0.801 54 E CB -0.253 29.442 29.700 -0.008 0.000 0.750 54 E HN 0.496 nan 8.360 nan 0.000 0.452 55 R N 0.443 120.938 120.500 -0.008 0.000 2.073 55 R HA -0.133 4.207 4.340 0.000 0.000 0.234 55 R C 2.555 178.858 176.300 0.005 0.000 1.134 55 R CA 1.550 57.648 56.100 -0.004 0.000 0.952 55 R CB -0.564 29.730 30.300 -0.012 0.000 0.850 55 R HN 0.396 nan 8.270 nan 0.000 0.433 56 E N 0.891 121.095 120.200 0.007 0.000 2.097 56 E HA -0.213 4.137 4.350 0.000 0.000 0.196 56 E C 1.661 178.274 176.600 0.021 0.000 1.000 56 E CA 1.511 57.921 56.400 0.015 0.000 0.804 56 E CB -0.018 29.696 29.700 0.024 0.000 0.740 56 E HN 0.396 nan 8.360 nan 0.000 0.454 57 A N 0.232 123.068 122.820 0.027 0.000 2.169 57 A HA -0.042 4.278 4.320 0.000 0.000 0.212 57 A C 1.772 179.372 177.584 0.026 0.000 1.153 57 A CA 0.688 52.743 52.037 0.030 0.000 0.756 57 A CB -0.186 18.839 19.000 0.042 0.000 0.813 57 A HN 0.326 nan 8.150 nan 0.000 0.471 58 E N 0.669 120.882 120.200 0.021 0.000 2.012 58 E HA -0.163 4.187 4.350 0.000 0.000 0.197 58 E C -0.644 175.967 176.600 0.019 0.000 1.007 58 E CA 1.912 58.323 56.400 0.019 0.000 0.816 58 E CB -0.464 29.244 29.700 0.013 0.000 0.762 58 E HN 0.467 nan 8.360 nan 0.000 0.451 59 P HA -0.171 nan 4.420 nan 0.000 0.222 59 P C 0.403 177.710 177.300 0.011 0.000 1.147 59 P CA 1.521 64.628 63.100 0.012 0.000 0.790 59 P CB 0.013 31.718 31.700 0.008 0.000 0.780 60 K N -0.640 119.768 120.400 0.013 0.000 2.167 60 K HA 0.033 4.353 4.320 0.000 0.000 0.203 60 K C 2.314 178.924 176.600 0.017 0.000 1.052 60 K CA 0.760 57.053 56.287 0.010 0.000 0.956 60 K CB -0.284 32.224 32.500 0.012 0.000 0.735 60 K HN 0.190 nan 8.250 nan 0.000 0.451 61 I N 1.245 121.831 120.570 0.028 0.000 2.162 61 I HA -0.254 3.916 4.170 0.000 0.000 0.238 61 I C 2.228 178.372 176.117 0.045 0.000 1.076 61 I CA 1.219 62.545 61.300 0.044 0.000 1.353 61 I CB -0.231 37.797 38.000 0.046 0.000 1.063 61 I HN 0.058 nan 8.210 nan 0.000 0.408 62 I N 0.329 120.920 120.570 0.035 0.000 2.300 62 I HA -0.369 3.801 4.170 0.000 0.000 0.252 62 I C 2.750 178.883 176.117 0.027 0.000 1.119 62 I CA 1.382 62.701 61.300 0.032 0.000 1.384 62 I CB -0.496 37.517 38.000 0.022 0.000 1.062 62 I HN 0.255 nan 8.210 nan 0.000 0.426 63 R N 1.055 121.564 120.500 0.014 0.000 2.055 63 R HA -0.102 4.238 4.340 0.000 0.000 0.228 63 R C 2.410 178.700 176.300 -0.016 0.000 1.143 63 R CA 1.258 57.356 56.100 -0.003 0.000 0.945 63 R CB -0.176 30.116 30.300 -0.014 0.000 0.841 63 R HN 0.302 nan 8.270 nan 0.000 0.429 64 L N 0.294 121.504 121.223 -0.021 0.000 2.081 64 L HA -0.187 4.153 4.340 0.000 0.000 0.212 64 L C 2.676 179.560 176.870 0.023 0.000 1.080 64 L CA 1.381 56.177 54.840 -0.075 0.000 0.754 64 L CB -0.783 41.255 42.059 -0.034 0.000 0.893 64 L HN 0.316 nan 8.230 nan 0.000 0.433 65 A N 0.371 123.260 122.820 0.115 0.000 1.877 65 A HA -0.208 4.112 4.320 0.000 0.000 0.216 65 A C 2.398 180.063 177.584 0.134 0.000 1.186 65 A CA 1.654 53.796 52.037 0.176 0.000 0.620 65 A CB -0.370 18.698 19.000 0.113 0.000 0.822 65 A HN 0.305 nan 8.150 nan 0.000 0.443 66 K N -0.300 120.140 120.400 0.067 0.000 2.032 66 K HA -0.201 4.119 4.320 0.000 0.000 0.209 66 K C 2.016 178.641 176.600 0.042 0.000 1.048 66 K CA 1.824 58.138 56.287 0.046 0.000 0.927 66 K CB -0.262 32.250 32.500 0.020 0.000 0.712 66 K HN 0.672 nan 8.250 nan 0.000 0.441 67 E N 0.166 120.366 120.200 -0.001 0.000 2.023 67 E HA -0.193 4.157 4.350 0.000 0.000 0.196 67 E C 2.006 178.620 176.600 0.024 0.000 1.003 67 E CA 1.293 57.666 56.400 -0.045 0.000 0.809 67 E CB -0.266 29.333 29.700 -0.169 0.000 0.755 67 E HN 0.151 nan 8.360 nan 0.000 0.449 68 F N 1.557 121.514 119.950 0.011 0.000 2.087 68 F HA -0.244 4.284 4.527 0.000 0.000 0.299 68 F C 2.456 178.264 175.800 0.015 0.000 1.100 68 F CA 1.713 59.721 58.000 0.014 0.000 1.226 68 F CB -0.565 38.444 39.000 0.016 0.000 0.983 68 F HN 0.093 nan 8.300 nan 0.000 0.479 69 E N 0.338 120.666 120.200 0.215 0.000 2.017 69 E HA -0.279 4.072 4.350 0.000 0.000 0.193 69 E C 2.541 179.196 176.600 0.092 0.000 0.997 69 E CA 1.365 57.837 56.400 0.119 0.000 0.804 69 E CB -0.302 29.448 29.700 0.083 0.000 0.757 69 E HN 0.294 nan 8.360 nan 0.000 0.448 70 R N 0.770 121.314 120.500 0.074 0.000 2.140 70 R HA -0.224 4.116 4.340 0.000 0.000 0.250 70 R C 1.327 177.659 176.300 0.053 0.000 1.150 70 R CA 2.173 58.302 56.100 0.049 0.000 0.966 70 R CB -0.321 29.997 30.300 0.031 0.000 0.869 70 R HN 0.271 nan 8.270 nan 0.000 0.445 71 E N -0.908 119.337 120.200 0.076 0.000 2.494 71 E HA 0.080 4.430 4.350 0.000 0.000 0.193 71 E C 0.473 177.126 176.600 0.089 0.000 1.074 71 E CA 0.343 56.790 56.400 0.078 0.000 0.867 71 E CB 0.412 30.165 29.700 0.088 0.000 0.924 71 E HN 0.714 nan 8.360 nan 0.000 0.502 72 G N 1.472 110.323 108.800 0.084 0.000 2.137 72 G HA2 -0.285 3.675 3.960 0.000 0.000 0.237 72 G HA3 -0.285 3.675 3.960 0.000 0.000 0.237 72 G C 0.460 175.401 174.900 0.069 0.000 1.002 72 G CA 0.235 45.375 45.100 0.068 0.000 0.702 72 G HN 0.310 nan 8.290 nan 0.000 0.515 73 V N -2.478 117.485 119.914 0.082 0.000 2.811 73 V HA 0.500 4.620 4.120 0.000 0.000 0.302 73 V C 1.236 177.344 176.094 0.023 0.000 1.063 73 V CA 0.456 62.775 62.300 0.033 0.000 1.088 73 V CB 1.252 33.040 31.823 -0.057 0.000 0.982 73 V HN 0.126 nan 8.190 nan 0.000 0.485 74 D N 2.548 122.964 120.400 0.027 0.000 2.149 74 D HA 0.228 4.868 4.640 0.000 0.000 0.201 74 D C 0.719 177.012 176.300 -0.011 0.000 0.972 74 D CA 1.970 55.995 54.000 0.043 0.000 0.835 74 D CB 0.615 41.494 40.800 0.130 0.000 0.966 74 D HN 0.949 nan 8.370 nan 0.000 0.476 75 A N -0.033 122.755 122.820 -0.053 0.000 2.609 75 A HA 0.550 4.871 4.320 0.000 0.000 0.291 75 A C -1.359 176.154 177.584 -0.118 0.000 1.096 75 A CA -0.606 51.385 52.037 -0.076 0.000 0.684 75 A CB 1.633 20.575 19.000 -0.096 0.000 1.282 75 A HN -0.080 nan 8.150 nan 0.000 0.412 76 I N 0.654 121.167 120.570 -0.095 0.000 2.648 76 I HA 0.560 4.730 4.170 0.000 0.000 0.304 76 I C -0.581 175.488 176.117 -0.081 0.000 1.009 76 I CA -0.584 60.648 61.300 -0.113 0.000 1.114 76 I CB 1.527 39.506 38.000 -0.036 0.000 1.293 76 I HN 0.531 nan 8.210 nan 0.000 0.449 77 I N 5.873 126.395 120.570 -0.079 0.000 2.529 77 I HA 0.328 4.498 4.170 0.000 0.000 0.284 77 I C -0.435 175.687 176.117 0.008 0.000 1.088 77 I CA -0.365 60.915 61.300 -0.033 0.000 1.062 77 I CB 2.275 40.254 38.000 -0.035 0.000 1.218 77 I HN 0.317 nan 8.210 nan 0.000 0.442 78 I N 4.835 125.421 120.570 0.027 0.000 2.256 78 I HA 0.069 4.239 4.170 0.000 0.000 0.294 78 I C 1.005 177.160 176.117 0.063 0.000 1.127 78 I CA 0.148 61.480 61.300 0.054 0.000 1.247 78 I CB 0.880 38.909 38.000 0.048 0.000 1.460 78 I HN 0.509 nan 8.210 nan 0.000 0.511 79 S N 5.341 121.098 115.700 0.095 0.000 3.944 79 S HA 0.065 4.535 4.470 0.000 0.000 0.215 79 S C -0.398 174.287 174.600 0.141 0.000 1.220 79 S CA -0.116 58.169 58.200 0.142 0.000 0.950 79 S CB -0.635 62.739 63.200 0.290 0.000 1.615 79 S HN 0.728 nan 8.310 nan 0.000 0.466 80 C N 2.903 122.252 119.300 0.083 0.000 2.947 80 C HA 0.595 5.055 4.460 0.000 0.000 0.401 80 C C 1.118 176.132 174.990 0.041 0.000 1.019 80 C CA -0.462 58.598 59.018 0.071 0.000 1.230 80 C CB 0.237 28.019 27.740 0.069 0.000 1.644 80 C HN 0.703 nan 8.230 nan 0.000 0.523 81 A N 3.235 126.072 122.820 0.030 0.000 2.234 81 A HA 0.205 4.525 4.320 0.000 0.000 0.216 81 A C 1.852 179.446 177.584 0.016 0.000 1.167 81 A CA 1.856 53.902 52.037 0.015 0.000 0.698 81 A CB -0.170 18.835 19.000 0.008 0.000 0.779 81 A HN 1.713 nan 8.150 nan 0.000 0.475 82 A N -1.206 121.628 122.820 0.024 0.000 2.275 82 A HA 0.343 4.663 4.320 0.000 0.000 0.212 82 A C 0.506 178.101 177.584 0.018 0.000 1.201 82 A CA 0.634 52.682 52.037 0.019 0.000 0.843 82 A CB -0.214 18.800 19.000 0.023 0.000 0.873 82 A HN 0.369 nan 8.150 nan 0.000 0.492 83 D N -0.524 119.888 120.400 0.020 0.000 2.708 83 D HA -0.108 4.532 4.640 0.000 0.000 0.236 83 D C -2.377 173.935 176.300 0.021 0.000 1.146 83 D CA 1.253 55.264 54.000 0.019 0.000 0.662 83 D CB -1.162 39.645 40.800 0.012 0.000 1.059 83 D HN 0.432 nan 8.370 nan 0.000 0.428 84 P HA 0.179 nan 4.420 nan 0.000 0.266 84 P C 0.777 178.093 177.300 0.027 0.000 1.215 84 P CA 1.007 64.123 63.100 0.026 0.000 0.763 84 P CB 1.459 33.178 31.700 0.033 0.000 0.806 85 A N 2.366 125.199 122.820 0.021 0.000 3.413 85 A HA -0.237 4.083 4.320 0.000 0.000 0.268 85 A C 1.551 179.148 177.584 0.022 0.000 1.128 85 A CA 1.417 53.467 52.037 0.022 0.000 1.062 85 A CB -2.592 16.424 19.000 0.027 0.000 1.121 85 A HN 0.329 nan 8.150 nan 0.000 0.895 86 V N -0.418 119.509 119.914 0.021 0.000 2.231 86 V HA -0.354 3.766 4.120 0.000 0.000 0.248 86 V C 2.335 178.438 176.094 0.014 0.000 1.054 86 V CA 2.906 65.217 62.300 0.018 0.000 1.015 86 V CB -0.632 31.199 31.823 0.014 0.000 0.638 86 V HN 0.757 nan 8.190 nan 0.000 0.444 87 E N -0.384 119.823 120.200 0.011 0.000 2.058 87 E HA -0.251 4.099 4.350 0.000 0.000 0.194 87 E C 2.363 178.969 176.600 0.010 0.000 0.997 87 E CA 1.434 57.840 56.400 0.009 0.000 0.801 87 E CB -0.150 29.554 29.700 0.007 0.000 0.746 87 E HN 0.570 nan 8.360 nan 0.000 0.450 88 K N 0.251 120.658 120.400 0.012 0.000 2.057 88 K HA -0.115 4.205 4.320 0.000 0.000 0.207 88 K C 2.123 178.733 176.600 0.016 0.000 1.049 88 K CA 1.112 57.407 56.287 0.013 0.000 0.931 88 K CB -0.082 32.425 32.500 0.013 0.000 0.714 88 K HN 0.013 nan 8.250 nan 0.000 0.440 89 V N 1.467 121.393 119.914 0.020 0.000 2.759 89 V HA -0.198 3.922 4.120 0.000 0.000 0.256 89 V C 2.076 178.183 176.094 0.021 0.000 1.080 89 V CA 1.523 63.838 62.300 0.025 0.000 1.101 89 V CB -0.522 31.320 31.823 0.032 0.000 0.698 89 V HN 0.270 nan 8.190 nan 0.000 0.477 90 R N -0.086 120.423 120.500 0.015 0.000 2.119 90 R HA -0.013 4.327 4.340 0.000 0.000 0.222 90 R C 2.216 178.522 176.300 0.010 0.000 1.088 90 R CA 0.757 56.864 56.100 0.011 0.000 0.984 90 R CB -0.142 30.163 30.300 0.007 0.000 0.884 90 R HN 0.452 nan 8.270 nan 0.000 0.447 91 K N 0.325 120.731 120.400 0.010 0.000 2.366 91 K HA 0.025 4.345 4.320 0.000 0.000 0.198 91 K C 1.721 178.328 176.600 0.011 0.000 1.044 91 K CA 0.660 56.952 56.287 0.009 0.000 0.973 91 K CB 0.259 32.764 32.500 0.008 0.000 0.767 91 K HN 0.156 nan 8.250 nan 0.000 0.475 92 L N 0.025 121.257 121.223 0.014 0.000 2.286 92 L HA 0.079 4.419 4.340 0.000 0.000 0.203 92 L C 0.367 177.248 176.870 0.019 0.000 1.068 92 L CA 0.097 54.947 54.840 0.016 0.000 0.811 92 L CB 0.077 42.147 42.059 0.019 0.000 0.989 92 L HN 0.019 nan 8.230 nan 0.000 0.467 93 L N -1.353 119.882 121.223 0.021 0.000 2.375 93 L HA 0.257 4.597 4.340 0.000 0.000 0.268 93 L C 1.134 178.013 176.870 0.016 0.000 1.058 93 L CA 0.568 55.422 54.840 0.023 0.000 0.803 93 L CB 1.543 43.620 42.059 0.031 0.000 1.212 93 L HN -0.175 nan 8.230 nan 0.000 0.451 94 S N 0.244 115.953 115.700 0.015 0.000 2.506 94 S HA 0.289 4.759 4.470 0.000 0.000 0.219 94 S C 0.598 175.201 174.600 0.005 0.000 1.031 94 S CA -0.296 57.910 58.200 0.009 0.000 0.911 94 S CB -0.133 63.073 63.200 0.009 0.000 0.812 94 S HN 0.534 nan 8.310 nan 0.000 0.497 95 I N 0.494 121.069 120.570 0.008 0.000 2.945 95 I HA 0.392 4.562 4.170 0.000 0.000 0.292 95 I C -2.905 173.206 176.117 -0.009 0.000 1.093 95 I CA -2.473 58.827 61.300 0.001 0.000 1.336 95 I CB -0.314 37.690 38.000 0.006 0.000 1.435 95 I HN -0.206 nan 8.210 nan 0.000 0.593 96 P HA 0.134 nan 4.420 nan 0.000 0.268 96 P C -1.014 176.268 177.300 -0.029 0.000 1.204 96 P CA -0.013 63.068 63.100 -0.032 0.000 0.768 96 P CB 0.745 32.412 31.700 -0.054 0.000 0.842 97 V N 5.505 125.407 119.914 -0.020 0.000 2.376 97 V HA 0.309 4.429 4.120 0.000 0.000 0.287 97 V C -0.011 176.074 176.094 -0.016 0.000 1.015 97 V CA -0.436 61.855 62.300 -0.014 0.000 0.834 97 V CB 1.266 33.090 31.823 0.002 0.000 1.001 97 V HN 0.328 nan 8.190 nan 0.000 0.428 98 I N 4.082 124.637 120.570 -0.024 0.000 2.354 98 I HA 0.655 4.825 4.170 0.000 0.000 0.292 98 I C 0.892 177.003 176.117 -0.010 0.000 0.989 98 I CA 0.148 61.435 61.300 -0.023 0.000 1.188 98 I CB 1.711 39.686 38.000 -0.042 0.000 1.342 98 I HN 0.651 nan 8.210 nan 0.000 0.457 99 G N 3.631 112.428 108.800 -0.005 0.000 2.348 99 G HA2 0.524 4.484 3.960 0.000 0.000 0.312 99 G HA3 0.524 4.484 3.960 0.000 0.000 0.312 99 G C 0.677 175.577 174.900 0.001 0.000 1.126 99 G CA -0.168 44.935 45.100 0.004 0.000 0.865 99 G HN 0.801 nan 8.290 nan 0.000 0.474 100 A N 1.770 124.595 122.820 0.007 0.000 2.015 100 A HA 0.133 4.453 4.320 0.000 0.000 0.219 100 A C 2.404 179.986 177.584 -0.003 0.000 1.163 100 A CA 2.047 54.084 52.037 -0.000 0.000 0.646 100 A CB -0.392 18.609 19.000 0.001 0.000 0.806 100 A HN 0.876 nan 8.150 nan 0.000 0.448 101 G N -0.130 108.672 108.800 0.003 0.000 2.396 101 G HA2 -0.068 3.892 3.960 0.000 0.000 0.214 101 G HA3 -0.068 3.892 3.960 0.000 0.000 0.214 101 G C 1.874 176.773 174.900 -0.001 0.000 1.166 101 G CA 1.306 46.407 45.100 0.001 0.000 0.793 101 G HN 0.737 nan 8.290 nan 0.000 0.533 102 S N 0.614 116.314 115.700 -0.000 0.000 2.428 102 S HA -0.008 4.462 4.470 0.000 0.000 0.230 102 S C 2.366 176.963 174.600 -0.005 0.000 1.014 102 S CA 1.431 59.629 58.200 -0.002 0.000 0.957 102 S CB -0.094 63.104 63.200 -0.002 0.000 0.784 102 S HN 0.192 nan 8.310 nan 0.000 0.499 103 S N 1.122 116.818 115.700 -0.007 0.000 2.357 103 S HA 0.026 4.496 4.470 0.000 0.000 0.221 103 S C 1.926 176.525 174.600 -0.001 0.000 1.031 103 S CA 0.987 59.181 58.200 -0.009 0.000 0.982 103 S CB -0.576 62.616 63.200 -0.013 0.000 0.853 103 S HN 0.391 nan 8.310 nan 0.000 0.458 104 V N 2.296 122.208 119.914 -0.004 0.000 2.427 104 V HA -0.129 3.991 4.120 0.000 0.000 0.248 104 V C 2.291 178.386 176.094 0.000 0.000 1.051 104 V CA 2.162 64.458 62.300 -0.006 0.000 1.048 104 V CB -0.578 31.235 31.823 -0.017 0.000 0.666 104 V HN 0.659 nan 8.190 nan 0.000 0.456 105 S N 0.500 116.201 115.700 0.002 0.000 2.377 105 S HA 0.045 4.515 4.470 0.000 0.000 0.223 105 S C 2.145 176.754 174.600 0.015 0.000 1.030 105 S CA 0.989 59.193 58.200 0.007 0.000 0.970 105 S CB -0.508 62.694 63.200 0.003 0.000 0.830 105 S HN 0.698 nan 8.310 nan 0.000 0.473 106 A N 1.645 124.471 122.820 0.009 0.000 1.898 106 A HA 0.142 4.462 4.320 0.000 0.000 0.216 106 A C 2.140 179.738 177.584 0.024 0.000 1.181 106 A CA 1.166 53.206 52.037 0.006 0.000 0.620 106 A CB -0.750 18.244 19.000 -0.011 0.000 0.819 106 A HN 0.406 nan 8.150 nan 0.000 0.442 107 L N -0.556 120.693 121.223 0.043 0.000 2.217 107 L HA -0.006 4.334 4.340 0.000 0.000 0.211 107 L C 2.867 179.869 176.870 0.220 0.000 1.107 107 L CA 1.500 56.406 54.840 0.109 0.000 0.783 107 L CB -0.735 41.393 42.059 0.116 0.000 0.919 107 L HN 0.388 nan 8.230 nan 0.000 0.442 108 A N -0.701 122.196 122.820 0.128 0.000 1.902 108 A HA -0.168 4.152 4.320 0.000 0.000 0.217 108 A C 2.209 179.899 177.584 0.176 0.000 1.181 108 A CA 1.436 53.553 52.037 0.133 0.000 0.623 108 A CB -0.783 18.238 19.000 0.035 0.000 0.818 108 A HN 0.379 nan 8.150 nan 0.000 0.443 109 L N -0.840 120.442 121.223 0.098 0.000 2.353 109 L HA -0.166 4.174 4.340 0.000 0.000 0.220 109 L C 2.608 179.506 176.870 0.046 0.000 1.133 109 L CA 0.694 55.570 54.840 0.060 0.000 0.798 109 L CB -0.305 41.770 42.059 0.025 0.000 0.922 109 L HN 0.456 nan 8.230 nan 0.000 0.445 110 A N -1.897 120.957 122.820 0.057 0.000 2.251 110 A HA -0.013 4.307 4.320 0.000 0.000 0.209 110 A C 1.470 178.924 177.584 -0.216 0.000 1.187 110 A CA 0.379 52.365 52.037 -0.086 0.000 0.823 110 A CB -0.233 18.677 19.000 -0.149 0.000 0.846 110 A HN 0.379 nan 8.150 nan 0.000 0.486 111 Y N -0.839 119.452 120.300 -0.014 0.000 2.462 111 Y HA 0.429 4.979 4.550 0.000 0.000 0.253 111 Y C 1.275 177.170 175.900 -0.009 0.000 1.095 111 Y CA 0.276 58.370 58.100 -0.010 0.000 1.283 111 Y CB 0.762 39.217 38.460 -0.009 0.000 1.138 111 Y HN 0.340 nan 8.280 nan 0.000 0.522 112 G N -0.770 108.103 108.800 0.122 0.000 2.377 112 G HA2 0.217 4.177 3.960 0.000 0.000 0.297 112 G HA3 0.217 4.177 3.960 0.000 0.000 0.297 112 G C -0.344 174.585 174.900 0.049 0.000 1.547 112 G CA -0.912 44.229 45.100 0.068 0.000 0.833 112 G HN -0.076 nan 8.290 nan 0.000 0.583 113 R N -0.571 119.946 120.500 0.029 0.000 2.210 113 R HA 0.100 4.440 4.340 0.000 0.000 0.203 113 R C 0.718 177.030 176.300 0.020 0.000 1.010 113 R CA 0.262 56.375 56.100 0.021 0.000 1.008 113 R CB 0.213 30.520 30.300 0.012 0.000 0.923 113 R HN 0.282 nan 8.270 nan 0.000 0.469 114 R N 1.955 122.467 120.500 0.021 0.000 2.408 114 R HA 0.199 4.539 4.340 0.000 0.000 0.308 114 R C -0.744 175.566 176.300 0.018 0.000 1.210 114 R CA -0.101 56.009 56.100 0.017 0.000 1.115 114 R CB 0.897 31.206 30.300 0.014 0.000 1.127 114 R HN -0.110 nan 8.270 nan 0.000 0.523 115 V N 1.381 121.304 119.914 0.016 0.000 2.539 115 V HA 0.539 4.659 4.120 0.000 0.000 0.292 115 V C 0.872 176.971 176.094 0.008 0.000 1.045 115 V CA -0.816 61.491 62.300 0.013 0.000 0.945 115 V CB 1.764 33.596 31.823 0.015 0.000 0.993 115 V HN 0.789 nan 8.190 nan 0.000 0.464 116 G N 2.364 111.166 108.800 0.003 0.000 2.452 116 G HA2 0.627 4.587 3.960 0.000 0.000 0.324 116 G HA3 0.627 4.587 3.960 0.000 0.000 0.324 116 G C -1.313 173.587 174.900 -0.000 0.000 1.214 116 G CA -0.519 44.583 45.100 0.003 0.000 0.947 116 G HN 0.553 nan 8.290 nan 0.000 0.478 117 V N 2.631 122.548 119.914 0.005 0.000 2.417 117 V HA 0.408 4.528 4.120 0.000 0.000 0.291 117 V C -0.076 176.027 176.094 0.014 0.000 1.024 117 V CA -0.711 61.592 62.300 0.005 0.000 0.861 117 V CB 1.665 33.491 31.823 0.006 0.000 0.985 117 V HN 0.648 nan 8.190 nan 0.000 0.436 118 L N 5.743 126.972 121.223 0.010 0.000 2.283 118 L HA 0.490 4.830 4.340 0.000 0.000 0.281 118 L C -0.006 176.882 176.870 0.030 0.000 1.033 118 L CA -0.076 54.778 54.840 0.022 0.000 0.848 118 L CB 0.622 42.683 42.059 0.004 0.000 1.226 118 L HN 0.752 nan 8.230 nan 0.000 0.429 119 N N 2.547 121.280 118.700 0.055 0.000 2.538 119 N HA 0.472 5.212 4.740 0.000 0.000 0.292 119 N C -0.636 174.924 175.510 0.083 0.000 1.262 119 N CA -0.761 52.316 53.050 0.044 0.000 0.976 119 N CB 0.893 39.386 38.487 0.011 0.000 1.161 119 N HN 0.330 nan 8.380 nan 0.000 0.598 124 T N 3.372 117.915 114.554 -0.019 0.000 2.814 124 T HA 0.276 4.626 4.350 0.000 0.000 0.297 124 T C -2.452 172.245 174.700 -0.006 0.000 0.956 124 T CA -0.760 61.335 62.100 -0.008 0.000 1.123 124 T CB 0.696 69.562 68.868 -0.003 0.000 0.902 124 T HN 0.173 nan 8.240 nan 0.000 0.528 125 P HA 0.074 nan 4.420 nan 0.000 0.265 125 P C 0.835 178.134 177.300 -0.001 0.000 1.187 125 P CA -0.272 62.828 63.100 0.000 0.000 0.766 125 P CB 0.627 32.329 31.700 0.005 0.000 0.820 126 K N 3.462 123.861 120.400 -0.002 0.000 2.044 126 K HA -0.177 4.143 4.320 0.000 0.000 0.210 126 K C 1.675 178.275 176.600 -0.000 0.000 1.049 126 K CA 1.814 58.100 56.287 -0.002 0.000 0.927 126 K CB -1.270 31.228 32.500 -0.003 0.000 0.713 126 K HN 0.202 nan 8.250 nan 0.000 0.443 127 V N 0.662 120.577 119.914 0.001 0.000 2.282 127 V HA -0.241 3.879 4.120 0.000 0.000 0.249 127 V C 2.063 178.158 176.094 0.001 0.000 1.057 127 V CA 2.197 64.498 62.300 0.002 0.000 1.032 127 V CB -0.261 31.564 31.823 0.004 0.000 0.645 127 V HN 0.436 nan 8.190 nan 0.000 0.447 128 I N -0.603 119.968 120.570 0.001 0.000 2.315 128 I HA -0.197 3.973 4.170 0.000 0.000 0.248 128 I C 2.777 178.895 176.117 0.001 0.000 1.117 128 I CA 1.614 62.915 61.300 0.001 0.000 1.404 128 I CB -0.462 37.539 38.000 0.001 0.000 1.071 128 I HN 0.261 nan 8.210 nan 0.000 0.419 129 R N 0.165 120.666 120.500 0.001 0.000 2.115 129 R HA -0.073 4.267 4.340 0.000 0.000 0.230 129 R C 2.478 178.779 176.300 0.001 0.000 1.111 129 R CA 1.389 57.490 56.100 0.001 0.000 0.976 129 R CB -0.123 30.177 30.300 -0.000 0.000 0.870 129 R HN 0.287 nan 8.270 nan 0.000 0.445 130 S N 0.822 116.522 115.700 0.001 0.000 2.371 130 S HA -0.022 4.448 4.470 0.000 0.000 0.224 130 S C 1.943 176.544 174.600 0.001 0.000 1.029 130 S CA 0.818 59.018 58.200 0.000 0.000 0.978 130 S CB -0.029 63.171 63.200 0.000 0.000 0.833 130 S HN 0.190 nan 8.310 nan 0.000 0.466 131 I N 1.318 121.889 120.570 0.001 0.000 2.286 131 I HA -0.107 4.063 4.170 0.000 0.000 0.245 131 I C 1.986 178.105 176.117 0.002 0.000 1.104 131 I CA 0.958 62.259 61.300 0.001 0.000 1.397 131 I CB -0.205 37.795 38.000 0.001 0.000 1.072 131 I HN 0.219 nan 8.210 nan 0.000 0.417 132 L N -0.055 121.171 121.223 0.004 0.000 2.072 132 L HA 0.010 4.350 4.340 0.000 0.000 0.205 132 L C 1.852 178.725 176.870 0.004 0.000 1.079 132 L CA 0.949 55.792 54.840 0.005 0.000 0.752 132 L CB -1.157 40.906 42.059 0.006 0.000 0.906 132 L HN 0.504 nan 8.230 nan 0.000 0.436 133 G N 0.547 109.349 108.800 0.003 0.000 2.596 133 G HA2 -0.453 3.507 3.960 0.000 0.000 0.304 133 G HA3 -0.453 3.507 3.960 0.000 0.000 0.304 133 G C 0.603 175.505 174.900 0.003 0.000 1.189 133 G CA 0.640 45.741 45.100 0.003 0.000 0.986 133 G HN 0.420 nan 8.290 nan 0.000 0.548 134 N N 1.562 120.264 118.700 0.003 0.000 2.398 134 N HA 0.018 4.758 4.740 0.000 0.000 0.188 134 N C 1.312 176.825 175.510 0.005 0.000 1.122 134 N CA 0.317 53.369 53.050 0.004 0.000 0.866 134 N CB -0.220 38.269 38.487 0.003 0.000 0.970 134 N HN 0.439 nan 8.380 nan 0.000 0.462 135 N N 0.746 119.449 118.700 0.006 0.000 2.412 135 N HA -0.041 4.699 4.740 0.000 0.000 0.184 135 N C 0.016 175.532 175.510 0.009 0.000 1.101 135 N CA 0.045 53.100 53.050 0.008 0.000 0.881 135 N CB 0.302 38.794 38.487 0.009 0.000 0.969 135 N HN 0.195 nan 8.380 nan 0.000 0.459 136 L N 2.727 123.954 121.223 0.008 0.000 2.401 136 L HA 0.143 4.483 4.340 0.000 0.000 0.283 136 L C 1.037 177.911 176.870 0.008 0.000 1.151 136 L CA 0.083 54.928 54.840 0.008 0.000 0.942 136 L CB -0.239 41.824 42.059 0.006 0.000 1.283 136 L HN -0.103 nan 8.230 nan 0.000 0.442 137 I N 3.244 123.819 120.570 0.009 0.000 2.233 137 I HA 0.096 4.266 4.170 0.000 0.000 0.243 137 I C 1.095 177.218 176.117 0.010 0.000 1.093 137 I CA 1.079 62.385 61.300 0.009 0.000 1.380 137 I CB -1.417 36.588 38.000 0.009 0.000 1.067 137 I HN 0.681 nan 8.210 nan 0.000 0.413 138 A N 0.492 123.318 122.820 0.011 0.000 2.608 138 A HA 0.644 4.964 4.320 0.000 0.000 0.292 138 A C -0.961 176.633 177.584 0.017 0.000 1.066 138 A CA -0.629 51.416 52.037 0.014 0.000 0.676 138 A CB 1.400 20.408 19.000 0.014 0.000 1.277 138 A HN 0.282 nan 8.150 nan 0.000 0.413 139 E N 0.850 121.065 120.200 0.025 0.000 2.367 139 E HA 0.804 5.154 4.350 0.000 0.000 0.273 139 E C -1.508 175.126 176.600 0.057 0.000 0.903 139 E CA -0.848 55.572 56.400 0.033 0.000 0.764 139 E CB 2.669 32.386 29.700 0.028 0.000 1.252 139 E HN 0.428 nan 8.360 nan 0.000 0.446 140 D N -0.348 120.099 120.400 0.077 0.000 2.759 140 D HA 0.314 4.954 4.640 0.000 0.000 0.321 140 D C -1.617 174.802 176.300 0.198 0.000 1.267 140 D CA -0.234 53.841 54.000 0.124 0.000 0.933 140 D CB 1.874 42.704 40.800 0.050 0.000 1.431 140 D HN 0.694 nan 8.370 nan 0.000 0.504 141 H N -2.059 117.015 119.070 0.006 0.000 3.060 141 H HA 0.349 4.905 4.556 0.000 0.000 0.330 141 H C -3.225 172.109 175.328 0.011 0.000 1.305 141 H CA -1.306 54.745 56.048 0.005 0.000 1.209 141 H CB 0.984 30.753 29.762 0.012 0.000 1.913 141 H HN 0.074 nan 8.280 nan 0.000 0.534 142 P HA 0.083 nan 4.420 nan 0.000 0.271 142 P C -0.163 177.016 177.300 -0.200 0.000 1.216 142 P CA -0.127 62.882 63.100 -0.152 0.000 0.771 142 P CB 0.866 32.520 31.700 -0.078 0.000 0.864 143 S N 1.533 117.141 115.700 -0.153 0.000 2.580 143 S HA 0.423 4.893 4.470 0.000 0.000 0.274 143 S C 1.619 176.313 174.600 0.156 0.000 1.329 143 S CA 0.518 58.685 58.200 -0.056 0.000 1.036 143 S CB 0.359 63.537 63.200 -0.038 0.000 0.919 143 S HN 0.889 nan 8.310 nan 0.000 0.515 144 G N 0.816 109.725 108.800 0.182 0.000 2.302 144 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 144 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 144 G C 0.142 175.326 174.900 0.473 0.000 0.995 144 G CA 0.348 45.611 45.100 0.272 0.000 0.622 144 G HN 0.736 nan 8.290 nan 0.000 0.538 145 V N 1.384 121.514 119.914 0.359 0.000 2.481 145 V HA 0.636 4.756 4.120 0.000 0.000 0.286 145 V C 1.037 177.237 176.094 0.178 0.000 1.042 145 V CA 0.667 63.098 62.300 0.220 0.000 0.928 145 V CB 1.668 33.464 31.823 -0.045 0.000 0.986 145 V HN 0.952 nan 8.190 nan 0.000 0.462 146 S N 1.847 117.635 115.700 0.147 0.000 2.893 146 S HA 0.283 4.753 4.470 0.000 0.000 0.258 146 S C 0.072 174.713 174.600 0.067 0.000 1.034 146 S CA -0.442 57.824 58.200 0.110 0.000 1.167 146 S CB 0.092 63.359 63.200 0.112 0.000 1.137 146 S HN 0.646 nan 8.310 nan 0.000 0.650 147 N N 0.368 119.097 118.700 0.047 0.000 2.308 147 N HA 0.294 5.034 4.740 0.000 0.000 0.283 147 N C 0.307 175.808 175.510 -0.016 0.000 1.105 147 N CA -0.079 52.983 53.050 0.019 0.000 0.840 147 N CB 2.059 40.563 38.487 0.029 0.000 1.633 147 N HN -0.034 nan 8.380 nan 0.000 0.476 148 T N 2.205 116.750 114.554 -0.016 0.000 2.721 148 T HA -0.136 4.215 4.350 0.000 0.000 0.268 148 T C 1.884 176.549 174.700 -0.059 0.000 1.038 148 T CA 1.325 63.405 62.100 -0.034 0.000 1.145 148 T CB -0.117 68.743 68.868 -0.012 0.000 0.858 148 T HN 0.493 nan 8.240 nan 0.000 0.459 149 L N 0.798 121.996 121.223 -0.041 0.000 2.187 149 L HA -0.134 4.206 4.340 0.000 0.000 0.213 149 L C 2.143 178.958 176.870 -0.092 0.000 1.100 149 L CA 1.325 56.139 54.840 -0.043 0.000 0.765 149 L CB -0.882 41.173 42.059 -0.006 0.000 0.904 149 L HN 0.214 nan 8.230 nan 0.000 0.437 150 D N 0.565 120.878 120.400 -0.145 0.000 2.183 150 D HA -0.100 4.540 4.640 0.000 0.000 0.203 150 D C 2.282 178.268 176.300 -0.524 0.000 0.969 150 D CA 0.835 54.614 54.000 -0.368 0.000 0.842 150 D CB -0.162 40.364 40.800 -0.456 0.000 0.957 150 D HN 0.264 nan 8.370 nan 0.000 0.484 151 L N 0.139 121.165 121.223 -0.327 0.000 2.549 151 L HA -0.033 4.307 4.340 0.000 0.000 0.229 151 L C 1.785 178.529 176.870 -0.210 0.000 1.158 151 L CA 0.385 55.062 54.840 -0.272 0.000 0.842 151 L CB -0.214 41.745 42.059 -0.167 0.000 0.952 151 L HN 0.132 nan 8.230 nan 0.000 0.452 152 L N -0.993 120.120 121.223 -0.184 0.000 2.202 152 L HA 0.031 4.371 4.340 0.000 0.000 0.205 152 L C 1.530 178.326 176.870 -0.124 0.000 1.083 152 L CA 0.216 54.985 54.840 -0.119 0.000 0.790 152 L CB -0.390 41.625 42.059 -0.075 0.000 0.942 152 L HN 0.307 nan 8.230 nan 0.000 0.452 153 T N -3.068 111.378 114.554 -0.179 0.000 2.900 153 T HA -0.033 4.317 4.350 0.000 0.000 0.307 153 T C 0.824 175.428 174.700 -0.161 0.000 1.065 153 T CA -0.553 61.471 62.100 -0.127 0.000 1.105 153 T CB 0.757 69.570 68.868 -0.092 0.000 0.979 153 T HN 0.085 nan 8.240 nan 0.000 0.544 154 D N 0.847 121.239 120.400 -0.012 0.000 2.265 154 D HA -0.102 4.539 4.640 0.000 0.000 0.208 154 D C 1.704 178.034 176.300 0.051 0.000 0.977 154 D CA 1.239 55.250 54.000 0.017 0.000 0.871 154 D CB -0.048 40.792 40.800 0.066 0.000 0.925 154 D HN 0.894 nan 8.370 nan 0.000 0.485 155 W N 0.852 122.149 121.300 -0.006 0.000 2.580 155 W HA 0.199 4.859 4.660 -0.000 0.000 0.287 155 W C 1.863 178.376 176.519 -0.009 0.000 1.175 155 W CA 0.707 58.047 57.345 -0.008 0.000 1.409 155 W CB -1.170 28.286 29.460 -0.007 0.000 1.101 155 W HN -0.119 nan 8.180 nan 0.000 0.558 156 G N 1.564 109.564 108.800 -1.332 0.000 2.471 156 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 156 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 156 G C 1.822 176.417 174.900 -0.508 0.000 1.125 156 G CA 0.848 45.205 45.100 -1.238 0.000 0.775 156 G HN 0.285 nan 8.290 nan 0.000 0.548 157 R N -0.335 119.958 120.500 -0.345 0.000 2.055 157 R HA 0.069 4.409 4.340 0.000 0.000 0.226 157 R C 2.591 178.823 176.300 -0.114 0.000 1.135 157 R CA 0.381 56.371 56.100 -0.183 0.000 0.959 157 R CB -0.216 30.009 30.300 -0.127 0.000 0.854 157 R HN 0.025 nan 8.270 nan 0.000 0.431 158 R N 0.974 121.434 120.500 -0.068 0.000 2.127 158 R HA -0.095 4.245 4.340 0.000 0.000 0.238 158 R C 1.900 178.189 176.300 -0.018 0.000 1.134 158 R CA 1.230 57.319 56.100 -0.018 0.000 0.975 158 R CB -0.312 30.006 30.300 0.031 0.000 0.865 158 R HN 0.326 nan 8.270 nan 0.000 0.447 159 E N -0.069 120.112 120.200 -0.031 0.000 2.031 159 E HA -0.134 4.216 4.350 0.000 0.000 0.193 159 E C 1.950 178.515 176.600 -0.059 0.000 0.994 159 E CA 1.120 57.507 56.400 -0.023 0.000 0.800 159 E CB -0.603 29.086 29.700 -0.019 0.000 0.752 159 E HN 0.096 nan 8.360 nan 0.000 0.447 160 V N 1.212 121.072 119.914 -0.090 0.000 2.515 160 V HA -0.176 3.944 4.120 0.000 0.000 0.250 160 V C 2.175 178.237 176.094 -0.054 0.000 1.058 160 V CA 1.102 63.358 62.300 -0.073 0.000 1.064 160 V CB -0.257 31.515 31.823 -0.086 0.000 0.675 160 V HN 0.192 nan 8.190 nan 0.000 0.461 161 I N 0.500 121.039 120.570 -0.052 0.000 2.439 161 I HA -0.142 4.028 4.170 0.000 0.000 0.251 161 I C 2.205 178.305 176.117 -0.028 0.000 1.139 161 I CA 1.184 62.462 61.300 -0.038 0.000 1.438 161 I CB -0.447 37.533 38.000 -0.034 0.000 1.085 161 I HN 0.389 nan 8.210 nan 0.000 0.427 162 N N 1.260 119.944 118.700 -0.027 0.000 2.171 162 N HA -0.073 4.667 4.740 0.000 0.000 0.184 162 N C 1.969 177.463 175.510 -0.026 0.000 1.021 162 N CA 1.477 54.515 53.050 -0.021 0.000 0.854 162 N CB -0.340 38.138 38.487 -0.015 0.000 0.994 162 N HN 0.286 nan 8.380 nan 0.000 0.426 163 A N 1.089 123.886 122.820 -0.038 0.000 1.908 163 A HA -0.007 4.314 4.320 0.000 0.000 0.218 163 A C 2.316 179.887 177.584 -0.021 0.000 1.181 163 A CA 1.968 53.982 52.037 -0.039 0.000 0.627 163 A CB -0.749 18.220 19.000 -0.051 0.000 0.818 163 A HN 0.319 nan 8.150 nan 0.000 0.445 164 A N -0.553 122.254 122.820 -0.022 0.000 1.968 164 A HA -0.077 4.243 4.320 0.000 0.000 0.217 164 A C 2.079 179.653 177.584 -0.016 0.000 1.169 164 A CA 1.538 53.564 52.037 -0.019 0.000 0.638 164 A CB -0.305 18.680 19.000 -0.025 0.000 0.812 164 A HN 0.528 nan 8.150 nan 0.000 0.446 165 K N -0.527 119.864 120.400 -0.016 0.000 2.155 165 K HA -0.030 4.290 4.320 0.000 0.000 0.203 165 K C 2.146 178.741 176.600 -0.008 0.000 1.052 165 K CA 0.901 57.181 56.287 -0.012 0.000 0.948 165 K CB -0.108 32.386 32.500 -0.011 0.000 0.728 165 K HN 0.401 nan 8.250 nan 0.000 0.448 166 R N 0.666 121.161 120.500 -0.009 0.000 2.115 166 R HA -0.005 4.335 4.340 0.000 0.000 0.226 166 R C 2.260 178.559 176.300 -0.001 0.000 1.100 166 R CA 0.806 56.903 56.100 -0.005 0.000 0.980 166 R CB -0.236 30.059 30.300 -0.007 0.000 0.875 166 R HN 0.143 nan 8.270 nan 0.000 0.445 167 L N 0.688 121.910 121.223 -0.002 0.000 2.156 167 L HA -0.120 4.220 4.340 0.000 0.000 0.208 167 L C 2.434 179.303 176.870 -0.001 0.000 1.095 167 L CA 0.932 55.773 54.840 0.001 0.000 0.770 167 L CB -0.245 41.814 42.059 -0.000 0.000 0.914 167 L HN 0.015 nan 8.230 nan 0.000 0.439 168 K N 0.653 121.051 120.400 -0.004 0.000 2.155 168 K HA -0.209 4.111 4.320 0.000 0.000 0.203 168 K C 1.938 178.537 176.600 -0.001 0.000 1.052 168 K CA 1.354 57.639 56.287 -0.003 0.000 0.948 168 K CB -0.029 32.467 32.500 -0.006 0.000 0.728 168 K HN 0.019 nan 8.250 nan 0.000 0.448 169 E N 0.607 120.806 120.200 -0.001 0.000 2.274 169 E HA -0.040 4.310 4.350 0.000 0.000 0.194 169 E C 0.941 177.543 176.600 0.003 0.000 0.996 169 E CA 0.991 57.391 56.400 0.001 0.000 0.840 169 E CB 0.031 29.731 29.700 0.000 0.000 0.772 169 E HN 0.096 nan 8.360 nan 0.000 0.491 170 K N -0.442 119.960 120.400 0.003 0.000 2.525 170 K HA 0.083 4.403 4.320 0.000 0.000 0.192 170 K C 0.929 177.533 176.600 0.005 0.000 1.029 170 K CA 0.720 57.011 56.287 0.005 0.000 1.029 170 K CB -0.022 32.483 32.500 0.007 0.000 0.814 170 K HN 0.295 nan 8.250 nan 0.000 0.503 171 G N 1.657 110.459 108.800 0.004 0.000 2.143 171 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 171 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 171 G C 0.318 175.222 174.900 0.007 0.000 0.981 171 G CA 0.381 45.484 45.100 0.005 0.000 0.665 171 G HN 0.257 nan 8.290 nan 0.000 0.528 172 V N -2.172 117.745 119.914 0.006 0.000 2.843 172 V HA 0.572 4.692 4.120 0.000 0.000 0.305 172 V C 1.163 177.262 176.094 0.009 0.000 1.065 172 V CA 0.968 63.272 62.300 0.007 0.000 1.116 172 V CB 1.280 33.106 31.823 0.004 0.000 0.968 172 V HN 0.368 nan 8.190 nan 0.000 0.487 173 E N 2.618 122.827 120.200 0.015 0.000 2.340 173 E HA 0.282 4.632 4.350 0.000 0.000 0.194 173 E C 0.244 176.858 176.600 0.024 0.000 0.996 173 E CA 0.665 57.079 56.400 0.023 0.000 0.869 173 E CB 1.288 31.008 29.700 0.033 0.000 0.835 173 E HN 0.639 nan 8.360 nan 0.000 0.493 174 V N 0.802 120.725 119.914 0.015 0.000 3.012 174 V HA 0.419 4.539 4.120 0.000 0.000 0.307 174 V C -1.837 174.243 176.094 -0.024 0.000 1.166 174 V CA -0.806 61.488 62.300 -0.010 0.000 0.974 174 V CB 1.968 33.800 31.823 0.015 0.000 1.040 174 V HN -0.024 nan 8.190 nan 0.000 0.428 175 I N 5.247 125.786 120.570 -0.051 0.000 2.406 175 I HA 0.754 4.924 4.170 0.000 0.000 0.290 175 I C 0.224 176.306 176.117 -0.058 0.000 0.999 175 I CA -0.646 60.629 61.300 -0.042 0.000 1.124 175 I CB 1.910 39.887 38.000 -0.039 0.000 1.289 175 I HN 0.810 nan 8.210 nan 0.000 0.441 176 A N 7.661 130.458 122.820 -0.038 0.000 2.271 176 A HA 0.669 4.989 4.320 0.000 0.000 0.317 176 A C -0.512 177.053 177.584 -0.031 0.000 1.245 176 A CA -0.525 51.488 52.037 -0.040 0.000 0.857 176 A CB 0.512 19.498 19.000 -0.024 0.000 1.175 176 A HN 0.707 nan 8.150 nan 0.000 0.512 177 L N 3.066 124.265 121.223 -0.039 0.000 2.369 177 L HA 0.287 4.627 4.340 0.000 0.000 0.279 177 L C 1.433 178.290 176.870 -0.022 0.000 1.108 177 L CA -0.091 54.731 54.840 -0.030 0.000 0.852 177 L CB 1.124 43.159 42.059 -0.040 0.000 1.169 177 L HN 0.923 nan 8.230 nan 0.000 0.452 178 G N 2.400 111.195 108.800 -0.009 0.000 3.233 178 G HA2 0.051 4.011 3.960 0.000 0.000 0.227 178 G HA3 0.051 4.011 3.960 0.000 0.000 0.227 178 G C 0.037 174.938 174.900 0.000 0.000 1.175 178 G CA -0.013 45.085 45.100 -0.004 0.000 0.781 178 G HN 0.578 nan 8.290 nan 0.000 0.542 179 C N 0.944 120.243 119.300 -0.003 0.000 2.396 179 C HA 0.465 4.925 4.460 0.000 0.000 0.321 179 C C 1.832 176.819 174.990 -0.005 0.000 1.233 179 C CA -0.098 58.924 59.018 0.006 0.000 1.440 179 C CB 0.949 28.697 27.740 0.012 0.000 2.110 179 C HN 0.450 nan 8.230 nan 0.000 0.473 180 T N 0.741 115.300 114.554 0.008 0.000 3.051 180 T HA -0.020 4.330 4.350 0.000 0.000 0.269 180 T C 1.642 176.349 174.700 0.011 0.000 1.127 180 T CA 1.203 63.291 62.100 -0.020 0.000 1.107 180 T CB -0.102 68.794 68.868 0.047 0.000 0.898 180 T HN 0.915 nan 8.240 nan 0.000 0.517 181 G N 1.060 109.887 108.800 0.044 0.000 2.650 181 G HA2 0.109 4.069 3.960 0.000 0.000 0.214 181 G HA3 0.109 4.069 3.960 0.000 0.000 0.214 181 G C 1.380 176.291 174.900 0.018 0.000 1.136 181 G CA -0.018 45.115 45.100 0.056 0.000 0.789 181 G HN 0.519 nan 8.290 nan 0.000 0.536 182 M N 0.688 120.283 119.600 -0.010 0.000 2.514 182 M HA 0.087 4.567 4.480 0.000 0.000 0.258 182 M C 2.384 178.660 176.300 -0.040 0.000 1.119 182 M CA 0.457 55.741 55.300 -0.027 0.000 1.111 182 M CB 0.278 32.860 32.600 -0.031 0.000 1.390 182 M HN 0.074 nan 8.290 nan 0.000 0.475 183 S N 0.154 115.818 115.700 -0.060 0.000 2.436 183 S HA -0.055 4.415 4.470 0.000 0.000 0.228 183 S C 1.913 176.485 174.600 -0.046 0.000 1.014 183 S CA 1.248 59.394 58.200 -0.089 0.000 0.950 183 S CB -0.265 62.818 63.200 -0.195 0.000 0.784 183 S HN 0.431 nan 8.310 nan 0.000 0.504 184 T N 3.719 118.275 114.554 0.004 0.000 2.639 184 T HA -0.002 4.348 4.350 0.000 0.000 0.261 184 T C 1.802 176.511 174.700 0.015 0.000 1.053 184 T CA 1.451 63.584 62.100 0.054 0.000 1.158 184 T CB -0.501 68.422 68.868 0.091 0.000 0.863 184 T HN 0.623 nan 8.240 nan 0.000 0.413 185 I N -0.029 120.539 120.570 -0.004 0.000 3.334 185 I HA 0.268 4.438 4.170 0.000 0.000 0.282 185 I C 1.388 177.488 176.117 -0.028 0.000 1.313 185 I CA 0.371 61.659 61.300 -0.020 0.000 1.396 185 I CB -1.375 36.603 38.000 -0.036 0.000 1.054 185 I HN 0.354 nan 8.210 nan 0.000 0.495 186 G N 2.554 111.336 108.800 -0.029 0.000 2.338 186 G HA2 -0.300 3.660 3.960 0.000 0.000 0.296 186 G HA3 -0.300 3.660 3.960 0.000 0.000 0.296 186 G C 0.460 175.334 174.900 -0.042 0.000 1.040 186 G CA 0.623 45.701 45.100 -0.037 0.000 1.004 186 G HN 0.522 nan 8.290 nan 0.000 0.509 187 I N 0.304 120.846 120.570 -0.046 0.000 2.617 187 I HA 0.212 4.382 4.170 0.000 0.000 0.256 187 I C 2.753 178.839 176.117 -0.051 0.000 1.167 187 I CA 1.961 63.231 61.300 -0.050 0.000 1.469 187 I CB -0.300 37.667 38.000 -0.055 0.000 1.098 187 I HN 0.488 nan 8.210 nan 0.000 0.436 188 A N 2.178 124.966 122.820 -0.053 0.000 1.896 188 A HA -0.209 4.111 4.320 0.000 0.000 0.220 188 A C 0.104 177.654 177.584 -0.056 0.000 1.206 188 A CA 2.584 54.586 52.037 -0.058 0.000 0.647 188 A CB -2.452 16.508 19.000 -0.066 0.000 0.828 188 A HN 0.429 nan 8.150 nan 0.000 0.455 189 P HA -0.045 nan 4.420 nan 0.000 0.221 189 P C 1.512 178.787 177.300 -0.040 0.000 1.150 189 P CA 1.362 64.434 63.100 -0.047 0.000 0.800 189 P CB -0.191 31.483 31.700 -0.044 0.000 0.787 190 V N 0.518 120.407 119.914 -0.041 0.000 2.358 190 V HA -0.203 3.917 4.120 0.000 0.000 0.246 190 V C 2.802 178.873 176.094 -0.037 0.000 1.047 190 V CA 1.543 63.821 62.300 -0.038 0.000 1.035 190 V CB -1.111 30.687 31.823 -0.042 0.000 0.658 190 V HN 0.020 nan 8.190 nan 0.000 0.452 191 L N -0.369 120.829 121.223 -0.041 0.000 2.068 191 L HA -0.114 4.226 4.340 0.000 0.000 0.204 191 L C 2.557 179.405 176.870 -0.037 0.000 1.076 191 L CA 1.708 56.525 54.840 -0.039 0.000 0.753 191 L CB -0.665 41.369 42.059 -0.042 0.000 0.910 191 L HN 0.344 nan 8.230 nan 0.000 0.439 192 E N 0.442 120.617 120.200 -0.042 0.000 2.160 192 E HA -0.280 4.070 4.350 0.000 0.000 0.195 192 E C 2.096 178.678 176.600 -0.030 0.000 0.991 192 E CA 1.153 57.529 56.400 -0.041 0.000 0.810 192 E CB 0.133 29.802 29.700 -0.051 0.000 0.742 192 E HN 0.417 nan 8.360 nan 0.000 0.466 193 E N 0.166 120.349 120.200 -0.028 0.000 2.072 193 E HA -0.232 4.118 4.350 0.000 0.000 0.190 193 E C 1.885 178.474 176.600 -0.019 0.000 0.982 193 E CA 1.187 57.574 56.400 -0.022 0.000 0.803 193 E CB 0.071 29.758 29.700 -0.022 0.000 0.755 193 E HN 0.118 nan 8.360 nan 0.000 0.453 194 E N 0.417 120.604 120.200 -0.021 0.000 2.006 194 E HA -0.152 4.198 4.350 0.000 0.000 0.192 194 E C 2.124 178.715 176.600 -0.016 0.000 0.993 194 E CA 2.075 58.464 56.400 -0.018 0.000 0.808 194 E CB -0.329 29.359 29.700 -0.021 0.000 0.764 194 E HN 0.210 nan 8.360 nan 0.000 0.449 195 V N -2.050 117.853 119.914 -0.019 0.000 3.141 195 V HA 0.244 4.364 4.120 0.000 0.000 0.265 195 V C 1.649 177.735 176.094 -0.013 0.000 1.126 195 V CA 1.239 63.530 62.300 -0.016 0.000 1.141 195 V CB -0.792 31.020 31.823 -0.019 0.000 0.743 195 V HN 0.484 nan 8.190 nan 0.000 0.492 196 G N 1.254 110.046 108.800 -0.014 0.000 2.168 196 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 196 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 196 G C 0.071 174.966 174.900 -0.008 0.000 0.977 196 G CA 0.684 45.778 45.100 -0.010 0.000 0.659 196 G HN 1.290 nan 8.290 nan 0.000 0.533 197 I N -3.301 117.260 120.570 -0.015 0.000 2.785 197 I HA 0.711 4.881 4.170 0.000 0.000 0.302 197 I C -2.625 173.468 176.117 -0.040 0.000 1.069 197 I CA -3.404 57.888 61.300 -0.014 0.000 1.045 197 I CB 1.907 39.901 38.000 -0.010 0.000 1.236 197 I HN -0.207 nan 8.210 nan 0.000 0.429 198 P HA 0.038 nan 4.420 nan 0.000 0.262 198 P C -0.771 176.433 177.300 -0.160 0.000 1.182 198 P CA 0.086 63.100 63.100 -0.144 0.000 0.761 198 P CB 0.547 32.101 31.700 -0.242 0.000 0.795 199 V N 5.992 125.808 119.914 -0.162 0.000 2.325 199 V HA 0.189 4.309 4.120 0.000 0.000 0.280 199 V C 0.145 176.141 176.094 -0.162 0.000 1.016 199 V CA -0.649 61.573 62.300 -0.130 0.000 0.818 199 V CB 0.974 32.744 31.823 -0.088 0.000 1.019 199 V HN 0.381 nan 8.190 nan 0.000 0.434 200 I N 3.573 124.035 120.570 -0.180 0.000 2.421 200 I HA 0.183 4.353 4.170 0.000 0.000 0.291 200 I C 0.420 176.477 176.117 -0.100 0.000 1.089 200 I CA -0.036 61.160 61.300 -0.173 0.000 1.354 200 I CB 0.550 38.444 38.000 -0.175 0.000 1.413 200 I HN 0.622 nan 8.210 nan 0.000 0.513 201 D N 10.162 130.510 120.400 -0.086 0.000 2.312 201 D HA 0.209 4.849 4.640 0.000 0.000 0.252 201 D C -1.410 174.859 176.300 -0.051 0.000 1.150 201 D CA -1.646 52.314 54.000 -0.066 0.000 0.870 201 D CB 1.557 42.318 40.800 -0.065 0.000 1.153 201 D HN 0.251 nan 8.370 nan 0.000 0.457 202 P HA -0.158 nan 4.420 nan 0.000 0.217 202 P C 1.457 178.726 177.300 -0.052 0.000 1.150 202 P CA 0.533 63.604 63.100 -0.048 0.000 0.832 202 P CB 0.309 31.979 31.700 -0.051 0.000 0.787 203 V N 0.457 120.312 119.914 -0.097 0.000 2.358 203 V HA -0.197 3.923 4.120 0.000 0.000 0.246 203 V C 2.749 178.847 176.094 0.007 0.000 1.047 203 V CA 1.509 63.747 62.300 -0.103 0.000 1.035 203 V CB -0.940 30.747 31.823 -0.227 0.000 0.658 203 V HN -0.007 nan 8.190 nan 0.000 0.452 204 I N 0.172 120.758 120.570 0.027 0.000 2.315 204 I HA -0.181 3.989 4.170 0.000 0.000 0.248 204 I C 2.635 178.879 176.117 0.212 0.000 1.117 204 I CA 1.191 62.576 61.300 0.141 0.000 1.404 204 I CB -0.512 37.516 38.000 0.047 0.000 1.071 204 I HN 0.291 nan 8.210 nan 0.000 0.419 205 A N 0.993 123.868 122.820 0.093 0.000 1.908 205 A HA -0.257 4.063 4.320 0.000 0.000 0.218 205 A C 2.518 180.121 177.584 0.032 0.000 1.181 205 A CA 2.367 54.446 52.037 0.070 0.000 0.627 205 A CB -0.898 18.117 19.000 0.024 0.000 0.818 205 A HN 0.531 nan 8.150 nan 0.000 0.445 206 S N -0.380 115.330 115.700 0.017 0.000 2.382 206 S HA -0.018 4.453 4.470 0.000 0.000 0.228 206 S C 2.037 176.601 174.600 -0.060 0.000 1.027 206 S CA 1.437 59.626 58.200 -0.018 0.000 0.991 206 S CB -1.230 61.964 63.200 -0.009 0.000 0.823 206 S HN 0.723 nan 8.310 nan 0.000 0.469 207 G N 1.436 110.232 108.800 -0.006 0.000 2.422 207 G HA2 0.080 4.040 3.960 0.000 0.000 0.218 207 G HA3 0.080 4.040 3.960 0.000 0.000 0.218 207 G C 1.660 176.146 174.900 -0.690 0.000 1.146 207 G CA 0.835 45.849 45.100 -0.143 0.000 0.769 207 G HN 0.794 nan 8.290 nan 0.000 0.547 208 A N 0.162 122.600 122.820 -0.638 0.000 1.873 208 A HA 0.092 4.412 4.320 0.000 0.000 0.215 208 A C 2.577 179.966 177.584 -0.325 0.000 1.186 208 A CA 1.789 53.438 52.037 -0.647 0.000 0.616 208 A CB -0.611 18.312 19.000 -0.128 0.000 0.823 208 A HN 0.250 nan 8.150 nan 0.000 0.442 209 V N -0.147 119.656 119.914 -0.184 0.000 2.515 209 V HA -0.193 3.927 4.120 0.000 0.000 0.250 209 V C 3.001 179.036 176.094 -0.097 0.000 1.058 209 V CA 1.698 63.939 62.300 -0.098 0.000 1.064 209 V CB -1.135 30.649 31.823 -0.064 0.000 0.675 209 V HN 0.608 nan 8.190 nan 0.000 0.461 210 A N -0.044 122.675 122.820 -0.169 0.000 1.902 210 A HA -0.190 4.130 4.320 0.000 0.000 0.217 210 A C 2.156 179.592 177.584 -0.246 0.000 1.181 210 A CA 2.042 53.971 52.037 -0.180 0.000 0.623 210 A CB -0.511 18.384 19.000 -0.175 0.000 0.818 210 A HN 0.464 nan 8.150 nan 0.000 0.443 211 L N -0.922 120.107 121.223 -0.324 0.000 2.093 211 L HA -0.139 4.201 4.340 0.000 0.000 0.208 211 L C 2.392 179.115 176.870 -0.245 0.000 1.085 211 L CA 2.443 57.073 54.840 -0.350 0.000 0.755 211 L CB -0.620 41.192 42.059 -0.411 0.000 0.904 211 L HN 0.655 nan 8.230 nan 0.000 0.435 212 H N -0.380 118.542 119.070 -0.246 0.000 2.357 212 H HA -0.072 4.484 4.556 0.000 0.000 0.301 212 H C 1.924 177.160 175.328 -0.153 0.000 1.082 212 H CA 1.301 57.248 56.048 -0.167 0.000 1.342 212 H CB 0.217 29.900 29.762 -0.132 0.000 1.389 212 H HN 0.431 nan 8.280 nan 0.000 0.511 213 A N 1.281 124.012 122.820 -0.148 0.000 1.986 213 A HA -0.119 4.201 4.320 0.000 0.000 0.220 213 A C 2.730 180.177 177.584 -0.229 0.000 1.171 213 A CA 1.475 53.410 52.037 -0.171 0.000 0.640 213 A CB -0.641 18.303 19.000 -0.093 0.000 0.811 213 A HN 0.443 nan 8.150 nan 0.000 0.451 214 L N -1.549 119.501 121.223 -0.289 0.000 2.130 214 L HA -0.026 4.314 4.340 0.000 0.000 0.200 214 L C 2.443 179.154 176.870 -0.265 0.000 1.075 214 L CA 0.723 55.367 54.840 -0.326 0.000 0.768 214 L CB -0.411 41.260 42.059 -0.647 0.000 0.933 214 L HN 0.105 nan 8.230 nan 0.000 0.451 215 K N 1.062 121.290 120.400 -0.287 0.000 2.103 215 K HA -0.183 4.137 4.320 0.000 0.000 0.207 215 K C 1.997 178.502 176.600 -0.158 0.000 1.048 215 K CA 1.500 57.692 56.287 -0.158 0.000 0.930 215 K CB -0.494 31.933 32.500 -0.122 0.000 0.716 215 K HN 0.406 nan 8.250 nan 0.000 0.444 216 R N 0.796 121.128 120.500 -0.279 0.000 2.241 216 R HA -0.040 4.300 4.340 0.000 0.000 0.224 216 R C 1.466 177.667 176.300 -0.165 0.000 1.101 216 R CA 1.134 57.063 56.100 -0.285 0.000 0.995 216 R CB -0.212 29.753 30.300 -0.559 0.000 0.870 216 R HN 0.054 nan 8.270 nan 0.000 0.463 217 R N 0.630 121.051 120.500 -0.133 0.000 2.334 217 R HA 0.163 4.503 4.340 0.000 0.000 0.220 217 R C -0.116 176.162 176.300 -0.036 0.000 0.917 217 R CA 0.127 56.182 56.100 -0.074 0.000 1.073 217 R CB 0.326 30.588 30.300 -0.063 0.000 1.056 217 R HN 0.440 nan 8.270 nan 0.000 0.506 218 E N 0.000 120.182 120.200 -0.030 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 218 E CB 0.000 29.719 29.700 0.032 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440