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 1w98_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.009 0.000 1.055 0 S CA 0.000 58.202 58.200 0.003 0.000 1.107 0 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 1 M N 1.089 120.672 119.600 -0.028 0.000 2.492 1 M HA 0.252 4.726 4.480 -0.009 0.000 0.255 1 M C 1.276 177.555 176.300 -0.036 0.000 1.139 1 M CA 0.881 56.166 55.300 -0.024 0.000 1.096 1 M CB -1.497 31.001 32.600 -0.170 0.000 1.360 1 M HN 0.492 nan 8.290 nan 0.000 0.480 2 E N 2.018 122.174 120.200 -0.074 0.000 2.065 2 E HA -0.217 4.127 4.350 -0.009 0.000 0.201 2 E C 1.407 177.945 176.600 -0.104 0.000 1.016 2 E CA 1.936 58.289 56.400 -0.078 0.000 0.818 2 E CB -0.656 28.997 29.700 -0.078 0.000 0.749 2 E HN 0.625 nan 8.360 nan 0.000 0.453 3 N N -0.384 118.198 118.700 -0.197 0.000 2.515 3 N HA -0.038 4.696 4.740 -0.009 0.000 0.185 3 N C -0.370 174.953 175.510 -0.313 0.000 1.109 3 N CA 0.371 53.259 53.050 -0.269 0.000 0.903 3 N CB -0.103 38.175 38.487 -0.348 0.000 0.969 3 N HN 0.014 nan 8.380 nan 0.000 0.450 4 F N 1.166 121.055 119.950 -0.102 0.000 2.397 4 F HA 0.355 4.877 4.527 -0.009 0.000 0.331 4 F C 0.547 176.282 175.800 -0.108 0.000 1.090 4 F CA -1.186 56.751 58.000 -0.105 0.000 1.065 4 F CB 1.218 40.134 39.000 -0.140 0.000 1.184 4 F HN 0.008 nan 8.300 nan 0.000 0.499 5 Q N 1.721 121.596 119.800 0.125 0.000 2.347 5 Q HA 0.477 4.811 4.340 -0.009 0.000 0.271 5 Q C -1.510 174.487 176.000 -0.004 0.000 1.064 5 Q CA -1.220 54.601 55.803 0.030 0.000 0.800 5 Q CB 1.962 30.700 28.738 -0.000 0.000 1.304 5 Q HN 0.510 nan 8.270 nan 0.000 0.438 6 K N 1.774 122.135 120.400 -0.067 0.000 2.447 6 K HA 0.061 4.376 4.320 -0.009 0.000 0.281 6 K C 0.126 176.715 176.600 -0.018 0.000 1.031 6 K CA -0.019 56.216 56.287 -0.086 0.000 1.019 6 K CB 1.056 33.397 32.500 -0.264 0.000 0.918 6 K HN 0.504 nan 8.250 nan 0.000 0.476 7 V N 2.229 122.150 119.914 0.011 0.000 3.263 7 V HA 0.035 4.149 4.120 -0.009 0.000 0.248 7 V C 0.169 176.293 176.094 0.050 0.000 1.145 7 V CA 0.630 62.936 62.300 0.010 0.000 1.107 7 V CB 0.006 31.808 31.823 -0.035 0.000 0.797 7 V HN 0.866 nan 8.190 nan 0.000 0.467 8 E N 0.196 120.464 120.200 0.113 0.000 2.537 8 E HA 0.191 4.535 4.350 -0.009 0.000 0.301 8 E C -1.103 175.621 176.600 0.207 0.000 0.990 8 E CA -0.576 55.901 56.400 0.128 0.000 0.828 8 E CB 1.395 31.137 29.700 0.070 0.000 1.243 8 E HN 0.140 nan 8.360 nan 0.000 0.414 9 K N 5.100 125.597 120.400 0.160 0.000 2.339 9 K HA 0.227 4.541 4.320 -0.009 0.000 0.286 9 K C 0.779 177.355 176.600 -0.040 0.000 1.050 9 K CA 0.014 56.280 56.287 -0.034 0.000 0.956 9 K CB 0.299 32.738 32.500 -0.101 0.000 0.990 9 K HN 0.558 nan 8.250 nan 0.000 0.475 10 I N 0.402 120.931 120.570 -0.069 0.000 4.147 10 I HA 0.436 4.600 4.170 -0.009 0.000 0.329 10 I C 0.277 176.361 176.117 -0.054 0.000 1.424 10 I CA -0.631 60.662 61.300 -0.011 0.000 1.127 10 I CB 1.061 39.114 38.000 0.088 0.000 1.128 10 I HN 0.586 nan 8.210 nan 0.000 0.417 11 G N 0.999 109.729 108.800 -0.117 0.000 2.387 11 G HA2 0.473 4.428 3.960 -0.009 0.000 0.294 11 G HA3 0.473 4.428 3.960 -0.009 0.000 0.294 11 G C -2.193 172.625 174.900 -0.137 0.000 1.509 11 G CA -0.501 44.535 45.100 -0.107 0.000 0.806 11 G HN 0.243 nan 8.290 nan 0.000 0.546 12 E N -0.527 119.611 120.200 -0.102 0.000 2.335 12 E HA 0.653 4.997 4.350 -0.009 0.000 0.280 12 E C -0.136 176.419 176.600 -0.076 0.000 0.918 12 E CA -0.501 55.841 56.400 -0.097 0.000 0.765 12 E CB 1.933 31.576 29.700 -0.095 0.000 1.218 12 E HN 1.051 nan 8.360 nan 0.000 0.425 13 G N 0.650 109.411 108.800 -0.066 0.000 3.176 13 G HA2 0.243 4.198 3.960 -0.009 0.000 0.272 13 G HA3 0.243 4.198 3.960 -0.009 0.000 0.272 13 G C 0.412 175.240 174.900 -0.119 0.000 1.349 13 G CA -0.064 44.995 45.100 -0.068 0.000 0.953 13 G HN 0.447 nan 8.290 nan 0.000 0.559 14 T N -0.396 114.038 114.554 -0.200 0.000 2.759 14 T HA -0.118 4.226 4.350 -0.009 0.000 0.269 14 T C 1.444 175.793 174.700 -0.585 0.000 1.042 14 T CA 1.817 63.641 62.100 -0.460 0.000 1.140 14 T CB -0.337 68.105 68.868 -0.711 0.000 0.864 14 T HN 0.396 nan 8.240 nan 0.000 0.455 15 Y N 0.267 120.555 120.300 -0.020 0.000 2.467 15 Y HA 0.494 5.037 4.550 -0.010 0.000 0.250 15 Y C 1.376 177.264 175.900 -0.021 0.000 1.155 15 Y CA -0.304 57.786 58.100 -0.017 0.000 1.249 15 Y CB 0.822 39.276 38.460 -0.010 0.000 1.146 15 Y HN 0.330 nan 8.280 nan 0.000 0.524 16 G N -0.711 108.114 108.800 0.043 0.000 2.367 16 G HA2 0.335 4.289 3.960 -0.009 0.000 0.272 16 G HA3 0.335 4.289 3.960 -0.009 0.000 0.272 16 G C -2.044 172.840 174.900 -0.027 0.000 1.271 16 G CA -0.741 44.367 45.100 0.014 0.000 0.893 16 G HN -0.216 nan 8.290 nan 0.000 0.485 17 V N -0.102 119.786 119.914 -0.044 0.000 2.735 17 V HA 0.696 4.811 4.120 -0.009 0.000 0.310 17 V C -0.143 175.832 176.094 -0.198 0.000 1.061 17 V CA -0.701 61.501 62.300 -0.163 0.000 0.913 17 V CB 1.758 33.455 31.823 -0.211 0.000 1.005 17 V HN 0.773 nan 8.190 nan 0.000 0.428 18 V N 4.231 123.979 119.914 -0.275 0.000 2.435 18 V HA 0.550 4.665 4.120 -0.009 0.000 0.290 18 V C -1.095 174.814 176.094 -0.308 0.000 1.030 18 V CA -0.695 61.513 62.300 -0.154 0.000 0.881 18 V CB 1.348 33.131 31.823 -0.066 0.000 0.983 18 V HN 0.749 nan 8.190 nan 0.000 0.445 19 Y N 1.941 122.293 120.300 0.086 0.000 2.485 19 Y HA 0.489 5.033 4.550 -0.009 0.000 0.345 19 Y C 0.236 176.180 175.900 0.073 0.000 0.998 19 Y CA -0.940 57.202 58.100 0.070 0.000 1.059 19 Y CB 1.822 40.316 38.460 0.057 0.000 1.234 19 Y HN 0.493 nan 8.280 nan 0.000 0.461 20 K N 2.075 122.598 120.400 0.205 0.000 2.297 20 K HA 0.748 5.062 4.320 -0.009 0.000 0.286 20 K C -1.034 175.557 176.600 -0.016 0.000 1.053 20 K CA -0.156 56.137 56.287 0.010 0.000 0.940 20 K CB 0.400 32.809 32.500 -0.151 0.000 1.019 20 K HN 0.820 nan 8.250 nan 0.000 0.475 21 A N 4.341 127.114 122.820 -0.078 0.000 2.454 21 A HA 0.600 4.915 4.320 -0.009 0.000 0.302 21 A C -1.306 176.267 177.584 -0.019 0.000 1.079 21 A CA -0.915 51.094 52.037 -0.046 0.000 0.731 21 A CB 1.490 20.430 19.000 -0.100 0.000 1.299 21 A HN 0.859 nan 8.150 nan 0.000 0.413 22 R N 1.695 122.224 120.500 0.048 0.000 2.575 22 R HA 0.306 4.640 4.340 -0.009 0.000 0.293 22 R C -1.331 175.031 176.300 0.105 0.000 0.983 22 R CA -0.616 55.513 56.100 0.049 0.000 0.887 22 R CB 1.275 31.569 30.300 -0.011 0.000 1.184 22 R HN 0.828 nan 8.270 nan 0.000 0.445 23 N N 3.655 122.408 118.700 0.089 0.000 2.442 23 N HA 0.013 4.747 4.740 -0.009 0.000 0.265 23 N C 0.443 175.935 175.510 -0.029 0.000 1.138 23 N CA 0.003 53.052 53.050 -0.002 0.000 0.956 23 N CB 1.107 39.573 38.487 -0.035 0.000 1.067 23 N HN 0.596 nan 8.380 nan 0.000 0.474 24 K N 2.940 123.309 120.400 -0.052 0.000 2.015 24 K HA -0.146 4.168 4.320 -0.009 0.000 0.216 24 K C 0.854 177.431 176.600 -0.038 0.000 1.052 24 K CA 1.090 57.351 56.287 -0.043 0.000 0.937 24 K CB 0.095 32.563 32.500 -0.053 0.000 0.719 24 K HN 0.540 nan 8.250 nan 0.000 0.446 25 L N 1.470 122.665 121.223 -0.047 0.000 3.186 25 L HA 0.137 4.472 4.340 -0.009 0.000 0.292 25 L C 0.237 177.084 176.870 -0.037 0.000 1.303 25 L CA 0.137 54.954 54.840 -0.037 0.000 0.940 25 L CB 0.733 42.772 42.059 -0.034 0.000 1.358 25 L HN 0.174 nan 8.230 nan 0.000 0.581 26 T N -1.816 112.715 114.554 -0.037 0.000 2.987 26 T HA 0.184 4.528 4.350 -0.009 0.000 0.248 26 T C 1.307 175.999 174.700 -0.013 0.000 0.997 26 T CA 0.828 62.910 62.100 -0.029 0.000 1.013 26 T CB 0.912 69.755 68.868 -0.042 0.000 1.077 26 T HN 0.521 nan 8.240 nan 0.000 0.483 27 G N 1.995 110.789 108.800 -0.010 0.000 2.225 27 G HA2 -0.243 3.711 3.960 -0.009 0.000 0.254 27 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.254 27 G C 0.022 174.929 174.900 0.011 0.000 0.988 27 G CA 0.314 45.414 45.100 -0.001 0.000 0.625 27 G HN 0.565 nan 8.290 nan 0.000 0.527 28 E N 0.575 120.788 120.200 0.022 0.000 2.415 28 E HA 0.379 4.723 4.350 -0.009 0.000 0.263 28 E C 0.154 176.791 176.600 0.063 0.000 0.995 28 E CA -0.195 56.235 56.400 0.049 0.000 0.915 28 E CB 0.611 30.347 29.700 0.061 0.000 0.951 28 E HN 0.154 nan 8.360 nan 0.000 0.449 29 V N 5.718 125.664 119.914 0.053 0.000 2.472 29 V HA 0.340 4.455 4.120 -0.009 0.000 0.290 29 V C 0.062 176.208 176.094 0.086 0.000 1.037 29 V CA -0.456 61.841 62.300 -0.005 0.000 0.908 29 V CB 1.311 33.050 31.823 -0.140 0.000 0.985 29 V HN 0.554 nan 8.190 nan 0.000 0.454 30 V N 2.015 121.965 119.914 0.060 0.000 3.102 30 V HA 1.016 5.130 4.120 -0.009 0.000 0.312 30 V C -0.142 176.055 176.094 0.172 0.000 1.135 30 V CA -1.041 61.350 62.300 0.151 0.000 1.022 30 V CB 1.968 33.837 31.823 0.078 0.000 1.056 30 V HN 1.024 nan 8.190 nan 0.000 0.436 31 A N 3.160 126.174 122.820 0.324 0.000 2.274 31 A HA 0.844 5.158 4.320 -0.009 0.000 0.309 31 A C -0.553 177.188 177.584 0.262 0.000 1.226 31 A CA -0.616 51.623 52.037 0.336 0.000 0.853 31 A CB 0.345 19.554 19.000 0.349 0.000 1.146 31 A HN 0.958 nan 8.150 nan 0.000 0.518 32 L N 2.922 124.276 121.223 0.219 0.000 2.296 32 L HA 0.385 4.719 4.340 -0.009 0.000 0.286 32 L C -0.042 177.019 176.870 0.318 0.000 1.023 32 L CA -0.438 54.548 54.840 0.242 0.000 0.812 32 L CB 1.676 43.862 42.059 0.212 0.000 1.223 32 L HN 0.656 nan 8.230 nan 0.000 0.421 33 K N 3.838 124.435 120.400 0.328 0.000 2.253 33 K HA 0.310 4.624 4.320 -0.009 0.000 0.277 33 K C -0.550 176.141 176.600 0.153 0.000 1.053 33 K CA -0.566 55.859 56.287 0.231 0.000 0.892 33 K CB 1.695 34.336 32.500 0.235 0.000 1.102 33 K HN 0.370 nan 8.250 nan 0.000 0.469 34 K N 4.943 125.396 120.400 0.088 0.000 2.240 34 K HA 0.305 4.619 4.320 -0.009 0.000 0.271 34 K C -0.899 175.638 176.600 -0.104 0.000 1.018 34 K CA -0.479 55.713 56.287 -0.158 0.000 0.874 34 K CB 0.613 33.099 32.500 -0.024 0.000 1.098 34 K HN 0.521 nan 8.250 nan 0.000 0.458 35 I N 4.441 124.917 120.570 -0.157 0.000 2.354 35 I HA 0.315 4.480 4.170 -0.009 0.000 0.292 35 I C 0.318 176.383 176.117 -0.086 0.000 0.989 35 I CA -0.790 60.474 61.300 -0.061 0.000 1.188 35 I CB 1.560 39.551 38.000 -0.016 0.000 1.342 35 I HN 0.398 nan 8.210 nan 0.000 0.457 36 R N 6.363 126.845 120.500 -0.029 0.000 2.287 36 R HA 0.311 4.645 4.340 -0.009 0.000 0.327 36 R C 0.799 177.108 176.300 0.015 0.000 1.109 36 R CA -0.347 55.746 56.100 -0.011 0.000 1.013 36 R CB 0.749 31.053 30.300 0.006 0.000 1.126 36 R HN 0.718 nan 8.270 nan 0.000 0.503 37 L N 1.839 123.075 121.223 0.020 0.000 2.131 37 L HA -0.239 4.096 4.340 -0.009 0.000 0.210 37 L C 1.860 178.751 176.870 0.035 0.000 1.092 37 L CA 1.272 56.130 54.840 0.029 0.000 0.759 37 L CB -0.320 41.761 42.059 0.037 0.000 0.903 37 L HN 0.592 nan 8.230 nan 0.000 0.435 38 D N -1.884 118.538 120.400 0.037 0.000 2.311 38 D HA -0.185 4.450 4.640 -0.009 0.000 0.212 38 D C 1.739 178.056 176.300 0.029 0.000 0.972 38 D CA 1.284 55.304 54.000 0.033 0.000 0.887 38 D CB -0.335 40.485 40.800 0.033 0.000 0.915 38 D HN 0.191 nan 8.370 nan 0.000 0.497 39 T N -0.294 114.278 114.554 0.029 0.000 3.022 39 T HA 0.014 4.358 4.350 -0.009 0.000 0.250 39 T C 0.420 175.141 174.700 0.035 0.000 1.060 39 T CA -0.095 62.021 62.100 0.026 0.000 1.013 39 T CB 0.451 69.332 68.868 0.022 0.000 0.982 39 T HN 0.011 nan 8.240 nan 0.000 0.508 40 E N 1.497 121.725 120.200 0.046 0.000 2.266 40 E HA 0.260 4.605 4.350 -0.009 0.000 0.277 40 E C 0.905 177.536 176.600 0.051 0.000 1.018 40 E CA -0.017 56.423 56.400 0.067 0.000 0.840 40 E CB 1.663 31.405 29.700 0.069 0.000 1.082 40 E HN 0.274 nan 8.360 nan 0.000 0.395 41 T N -1.350 113.239 114.554 0.059 0.000 3.069 41 T HA 0.152 4.497 4.350 -0.009 0.000 0.252 41 T C 0.455 175.176 174.700 0.036 0.000 1.053 41 T CA -0.074 62.051 62.100 0.042 0.000 0.964 41 T CB 0.281 69.173 68.868 0.040 0.000 1.005 41 T HN 0.180 nan 8.240 nan 0.000 0.532 42 E N 0.998 121.221 120.200 0.038 0.000 2.968 42 E HA 0.362 4.706 4.350 -0.009 0.000 0.202 42 E C 1.299 177.898 176.600 -0.002 0.000 0.979 42 E CA 0.128 56.538 56.400 0.018 0.000 1.192 42 E CB 0.492 30.204 29.700 0.019 0.000 1.059 42 E HN 0.535 nan 8.360 nan 0.000 0.470 43 G N 1.431 110.232 108.800 0.002 0.000 2.622 43 G HA2 -0.402 3.552 3.960 -0.009 0.000 0.307 43 G HA3 -0.402 3.552 3.960 -0.009 0.000 0.307 43 G C 0.410 175.292 174.900 -0.030 0.000 1.226 43 G CA 0.110 45.202 45.100 -0.014 0.000 0.997 43 G HN 0.235 nan 8.290 nan 0.000 0.551 44 V N 3.690 123.572 119.914 -0.053 0.000 2.864 44 V HA 0.110 4.225 4.120 -0.009 0.000 0.275 44 V C -1.181 174.848 176.094 -0.108 0.000 0.972 44 V CA 0.603 62.856 62.300 -0.080 0.000 1.176 44 V CB -1.068 30.702 31.823 -0.088 0.000 0.838 44 V HN 0.638 nan 8.190 nan 0.000 0.454 45 P HA 0.078 nan 4.420 nan 0.000 0.266 45 P C 1.172 178.306 177.300 -0.277 0.000 1.195 45 P CA 0.306 63.205 63.100 -0.334 0.000 0.768 45 P CB 0.699 31.916 31.700 -0.805 0.000 0.838 46 S N 1.063 116.620 115.700 -0.239 0.000 2.387 46 S HA -0.236 4.228 4.470 -0.009 0.000 0.230 46 S C 1.944 176.451 174.600 -0.155 0.000 1.035 46 S CA 2.097 60.206 58.200 -0.152 0.000 1.014 46 S CB -1.677 61.461 63.200 -0.103 0.000 0.836 46 S HN 0.594 nan 8.310 nan 0.000 0.466 47 T N 1.150 115.562 114.554 -0.238 0.000 2.833 47 T HA 0.080 4.424 4.350 -0.009 0.000 0.269 47 T C 1.852 176.492 174.700 -0.101 0.000 1.054 47 T CA 1.581 63.586 62.100 -0.157 0.000 1.135 47 T CB -0.816 67.948 68.868 -0.174 0.000 0.869 47 T HN 0.629 nan 8.240 nan 0.000 0.466 48 A N 0.899 123.636 122.820 -0.138 0.000 1.898 48 A HA 0.179 4.493 4.320 -0.009 0.000 0.214 48 A C 2.270 179.830 177.584 -0.040 0.000 1.183 48 A CA 1.104 53.106 52.037 -0.057 0.000 0.622 48 A CB -0.605 18.358 19.000 -0.061 0.000 0.824 48 A HN 0.624 nan 8.150 nan 0.000 0.444 49 I N -0.591 119.940 120.570 -0.065 0.000 2.151 49 I HA -0.329 3.835 4.170 -0.009 0.000 0.243 49 I C 2.792 178.891 176.117 -0.029 0.000 1.080 49 I CA 1.682 62.953 61.300 -0.048 0.000 1.339 49 I CB -0.434 37.533 38.000 -0.055 0.000 1.039 49 I HN 0.294 nan 8.210 nan 0.000 0.409 50 R N 0.540 121.024 120.500 -0.027 0.000 2.062 50 R HA -0.189 4.146 4.340 -0.009 0.000 0.231 50 R C 2.326 178.640 176.300 0.023 0.000 1.136 50 R CA 1.625 57.721 56.100 -0.005 0.000 0.948 50 R CB -0.414 29.881 30.300 -0.007 0.000 0.845 50 R HN 0.387 nan 8.270 nan 0.000 0.430 51 E N 1.005 121.231 120.200 0.042 0.000 2.070 51 E HA -0.240 4.104 4.350 -0.009 0.000 0.197 51 E C 1.893 178.527 176.600 0.057 0.000 1.004 51 E CA 1.551 58.007 56.400 0.094 0.000 0.805 51 E CB -0.077 29.706 29.700 0.139 0.000 0.744 51 E HN 0.275 nan 8.360 nan 0.000 0.451 52 I N 0.929 121.515 120.570 0.026 0.000 2.113 52 I HA -0.304 3.861 4.170 -0.009 0.000 0.238 52 I C 2.794 178.894 176.117 -0.029 0.000 1.070 52 I CA 1.496 62.787 61.300 -0.014 0.000 1.332 52 I CB -0.493 37.491 38.000 -0.027 0.000 1.044 52 I HN 0.217 nan 8.210 nan 0.000 0.402 53 S N 1.371 117.058 115.700 -0.021 0.000 2.368 53 S HA -0.155 4.309 4.470 -0.009 0.000 0.225 53 S C 2.018 176.606 174.600 -0.021 0.000 1.030 53 S CA 1.081 59.268 58.200 -0.021 0.000 0.999 53 S CB -1.012 62.178 63.200 -0.017 0.000 0.844 53 S HN 0.377 nan 8.310 nan 0.000 0.459 54 L N 0.668 121.881 121.223 -0.016 0.000 2.027 54 L HA 0.008 4.342 4.340 -0.009 0.000 0.206 54 L C 2.678 179.500 176.870 -0.080 0.000 1.074 54 L CA 1.250 56.079 54.840 -0.019 0.000 0.745 54 L CB -0.608 41.469 42.059 0.030 0.000 0.898 54 L HN 0.292 nan 8.230 nan 0.000 0.433 55 L N -0.562 120.584 121.223 -0.128 0.000 2.201 55 L HA -0.153 4.181 4.340 -0.009 0.000 0.212 55 L C 2.620 179.428 176.870 -0.105 0.000 1.105 55 L CA 0.714 55.443 54.840 -0.184 0.000 0.775 55 L CB -0.454 41.497 42.059 -0.179 0.000 0.913 55 L HN 0.195 nan 8.230 nan 0.000 0.440 56 K N 0.535 120.893 120.400 -0.070 0.000 2.152 56 K HA -0.170 4.145 4.320 -0.009 0.000 0.206 56 K C 1.196 177.783 176.600 -0.022 0.000 1.048 56 K CA 1.324 57.583 56.287 -0.046 0.000 0.933 56 K CB -0.044 32.435 32.500 -0.035 0.000 0.721 56 K HN 0.484 nan 8.250 nan 0.000 0.447 57 E N -0.003 120.189 120.200 -0.014 0.000 2.501 57 E HA 0.135 4.480 4.350 -0.009 0.000 0.200 57 E C -0.192 176.425 176.600 0.028 0.000 1.016 57 E CA -0.103 56.312 56.400 0.025 0.000 0.921 57 E CB 0.452 30.177 29.700 0.042 0.000 1.034 57 E HN 0.070 nan 8.360 nan 0.000 0.468 58 L N 2.007 123.224 121.223 -0.009 0.000 2.679 58 L HA 0.293 4.627 4.340 -0.009 0.000 0.238 58 L C -0.511 176.368 176.870 0.015 0.000 1.330 58 L CA -0.404 54.459 54.840 0.039 0.000 0.935 58 L CB 0.384 42.407 42.059 -0.060 0.000 1.243 58 L HN 0.004 nan 8.230 nan 0.000 0.484 59 N N 1.917 120.635 118.700 0.030 0.000 2.420 59 N HA 0.262 4.996 4.740 -0.009 0.000 0.249 59 N C -0.965 174.382 175.510 -0.272 0.000 1.033 59 N CA -0.021 52.981 53.050 -0.080 0.000 0.944 59 N CB 1.146 39.610 38.487 -0.038 0.000 1.113 59 N HN 0.403 nan 8.380 nan 0.000 0.502 60 H N 2.487 121.293 119.070 -0.439 0.000 3.038 60 H HA 0.204 4.754 4.556 -0.009 0.000 0.362 60 H C -2.162 172.978 175.328 -0.314 0.000 1.167 60 H CA -1.207 54.475 56.048 -0.610 0.000 1.197 60 H CB 2.538 31.650 29.762 -1.083 0.000 1.840 60 H HN 0.150 nan 8.280 nan 0.000 0.540 61 P HA -0.087 nan 4.420 nan 0.000 0.218 61 P C -0.052 177.191 177.300 -0.096 0.000 1.146 61 P CA 1.446 64.352 63.100 -0.323 0.000 0.813 61 P CB 0.239 31.705 31.700 -0.391 0.000 0.778 62 N N -1.264 117.517 118.700 0.136 0.000 2.321 62 N HA 0.250 4.985 4.740 -0.009 0.000 0.242 62 N C -0.323 175.246 175.510 0.099 0.000 1.141 62 N CA -0.062 53.067 53.050 0.131 0.000 0.864 62 N CB 0.237 38.806 38.487 0.137 0.000 1.100 62 N HN 0.117 nan 8.380 nan 0.000 0.510 63 I N 0.529 121.149 120.570 0.084 0.000 2.478 63 I HA 0.168 4.333 4.170 -0.009 0.000 0.287 63 I C -0.246 175.895 176.117 0.040 0.000 1.042 63 I CA -1.108 60.237 61.300 0.076 0.000 1.067 63 I CB 2.215 40.232 38.000 0.029 0.000 1.233 63 I HN -0.175 nan 8.210 nan 0.000 0.431 64 V N 7.139 127.101 119.914 0.079 0.000 2.625 64 V HA -0.093 4.022 4.120 -0.009 0.000 0.305 64 V C 0.501 176.665 176.094 0.116 0.000 1.055 64 V CA 0.640 62.991 62.300 0.085 0.000 1.209 64 V CB 0.534 32.406 31.823 0.082 0.000 0.877 64 V HN 0.711 nan 8.190 nan 0.000 0.489 65 K N 5.584 126.051 120.400 0.112 0.000 2.297 65 K HA 0.327 4.642 4.320 -0.009 0.000 0.286 65 K C -0.503 176.171 176.600 0.123 0.000 1.053 65 K CA -0.724 55.608 56.287 0.076 0.000 0.940 65 K CB 0.935 33.452 32.500 0.028 0.000 1.019 65 K HN 0.672 nan 8.250 nan 0.000 0.475 66 L N 6.595 127.810 121.223 -0.014 0.000 2.385 66 L HA 0.127 4.461 4.340 -0.009 0.000 0.281 66 L C 0.219 176.972 176.870 -0.195 0.000 1.106 66 L CA 0.443 55.105 54.840 -0.297 0.000 0.856 66 L CB 0.427 42.295 42.059 -0.319 0.000 1.186 66 L HN 0.832 nan 8.230 nan 0.000 0.453 67 L N 2.993 124.100 121.223 -0.193 0.000 2.298 67 L HA 0.326 4.660 4.340 -0.009 0.000 0.209 67 L C 0.103 176.933 176.870 -0.065 0.000 1.084 67 L CA 0.296 55.091 54.840 -0.074 0.000 0.816 67 L CB -0.046 42.012 42.059 -0.000 0.000 0.967 67 L HN 0.640 nan 8.230 nan 0.000 0.460 68 D N -2.002 118.332 120.400 -0.110 0.000 2.683 68 D HA 0.364 4.998 4.640 -0.009 0.000 0.246 68 D C -1.540 174.713 176.300 -0.078 0.000 1.238 68 D CA -0.180 53.789 54.000 -0.051 0.000 0.759 68 D CB 2.680 43.501 40.800 0.036 0.000 1.349 68 D HN -0.359 nan 8.370 nan 0.000 0.426 69 V N 2.456 122.357 119.914 -0.022 0.000 2.525 69 V HA 0.551 4.665 4.120 -0.009 0.000 0.299 69 V C -0.239 175.900 176.094 0.076 0.000 1.034 69 V CA -0.536 61.770 62.300 0.009 0.000 0.863 69 V CB 1.518 33.332 31.823 -0.014 0.000 0.999 69 V HN 0.421 nan 8.190 nan 0.000 0.423 70 I N 4.447 125.103 120.570 0.143 0.000 2.410 70 I HA 0.406 4.570 4.170 -0.009 0.000 0.286 70 I C -0.196 176.091 176.117 0.282 0.000 1.009 70 I CA -0.334 61.079 61.300 0.189 0.000 1.111 70 I CB 1.316 39.419 38.000 0.173 0.000 1.262 70 I HN 0.660 nan 8.210 nan 0.000 0.443 71 H N 5.478 124.614 119.070 0.110 0.000 2.519 71 H HA 0.440 4.991 4.556 -0.009 0.000 0.316 71 H C -1.182 174.208 175.328 0.104 0.000 1.065 71 H CA -0.204 55.903 56.048 0.100 0.000 1.264 71 H CB 1.293 31.089 29.762 0.056 0.000 1.413 71 H HN 0.485 nan 8.280 nan 0.000 0.465 72 T N 5.953 120.524 114.554 0.028 0.000 3.170 72 T HA 0.030 4.374 4.350 -0.009 0.000 0.315 72 T C -0.908 173.786 174.700 -0.010 0.000 0.967 72 T CA -0.837 61.253 62.100 -0.017 0.000 1.024 72 T CB 0.735 69.674 68.868 0.118 0.000 1.018 72 T HN 0.668 nan 8.240 nan 0.000 0.449 73 E N 3.600 123.732 120.200 -0.112 0.000 2.760 73 E HA -0.071 4.273 4.350 -0.009 0.000 0.268 73 E C 1.006 177.629 176.600 0.039 0.000 0.935 73 E CA 0.768 57.120 56.400 -0.080 0.000 0.960 73 E CB 0.142 29.803 29.700 -0.066 0.000 0.931 73 E HN 0.750 nan 8.360 nan 0.000 0.483 74 N N 0.619 119.374 118.700 0.092 0.000 2.955 74 N HA -0.218 4.516 4.740 -0.009 0.000 0.230 74 N C -0.612 174.953 175.510 0.092 0.000 0.891 74 N CA 1.673 54.779 53.050 0.093 0.000 1.002 74 N CB -0.661 37.860 38.487 0.057 0.000 1.063 74 N HN 0.415 nan 8.380 nan 0.000 0.601 75 K N -0.184 120.292 120.400 0.126 0.000 2.422 75 K HA 0.629 4.944 4.320 -0.009 0.000 0.251 75 K C -1.113 175.554 176.600 0.111 0.000 0.933 75 K CA -0.641 55.671 56.287 0.042 0.000 0.798 75 K CB 2.468 34.947 32.500 -0.035 0.000 1.238 75 K HN -0.003 nan 8.250 nan 0.000 0.428 76 L N 3.091 124.286 121.223 -0.047 0.000 2.349 76 L HA 0.466 4.800 4.340 -0.009 0.000 0.278 76 L C -1.823 174.983 176.870 -0.106 0.000 0.996 76 L CA -0.326 54.523 54.840 0.015 0.000 0.825 76 L CB 0.798 42.849 42.059 -0.013 0.000 1.243 76 L HN 0.532 nan 8.230 nan 0.000 0.412 77 Y N 5.254 125.597 120.300 0.071 0.000 2.331 77 Y HA 0.559 5.104 4.550 -0.009 0.000 0.338 77 Y C -0.327 175.577 175.900 0.006 0.000 0.992 77 Y CA -0.703 57.424 58.100 0.046 0.000 1.121 77 Y CB 1.445 39.918 38.460 0.021 0.000 1.184 77 Y HN 0.352 nan 8.280 nan 0.000 0.469 78 L N 4.702 126.011 121.223 0.143 0.000 2.282 78 L HA 0.623 4.957 4.340 -0.009 0.000 0.288 78 L C -0.780 176.053 176.870 -0.060 0.000 1.033 78 L CA -1.106 53.719 54.840 -0.024 0.000 0.807 78 L CB 0.891 42.942 42.059 -0.015 0.000 1.209 78 L HN 0.278 nan 8.230 nan 0.000 0.423 79 V N 3.385 123.149 119.914 -0.250 0.000 2.398 79 V HA 0.502 4.616 4.120 -0.009 0.000 0.286 79 V C -0.378 175.530 176.094 -0.310 0.000 1.026 79 V CA -0.286 61.911 62.300 -0.171 0.000 0.868 79 V CB 1.242 32.992 31.823 -0.122 0.000 0.982 79 V HN 0.440 nan 8.190 nan 0.000 0.443 80 F N 1.638 121.609 119.950 0.034 0.000 2.577 80 F HA 0.481 5.002 4.527 -0.010 0.000 0.318 80 F C 0.661 176.506 175.800 0.075 0.000 1.065 80 F CA -1.062 56.966 58.000 0.047 0.000 0.929 80 F CB 1.497 40.527 39.000 0.049 0.000 1.237 80 F HN 0.650 nan 8.300 nan 0.000 0.468 81 E N 1.002 121.359 120.200 0.261 0.000 2.467 81 E HA -0.009 4.336 4.350 -0.009 0.000 0.264 81 E C -1.248 175.492 176.600 0.234 0.000 1.020 81 E CA -0.088 56.434 56.400 0.204 0.000 0.945 81 E CB 0.635 30.411 29.700 0.126 0.000 0.942 81 E HN 0.465 nan 8.360 nan 0.000 0.449 82 F N 3.057 123.061 119.950 0.091 0.000 2.410 82 F HA 0.396 4.917 4.527 -0.009 0.000 0.349 82 F C -1.316 174.520 175.800 0.060 0.000 1.117 82 F CA -0.955 57.089 58.000 0.074 0.000 1.104 82 F CB 0.711 39.755 39.000 0.073 0.000 1.122 82 F HN 0.365 nan 8.300 nan 0.000 0.483 83 L N 6.641 127.474 121.223 -0.650 0.000 2.341 83 L HA 0.292 4.626 4.340 -0.009 0.000 0.278 83 L C 1.358 177.808 176.870 -0.700 0.000 1.005 83 L CA -0.382 54.176 54.840 -0.469 0.000 0.818 83 L CB 1.304 43.223 42.059 -0.234 0.000 1.259 83 L HN 0.761 nan 8.230 nan 0.000 0.418 84 H N 2.563 121.395 119.070 -0.396 0.000 2.153 84 H HA -0.316 4.235 4.556 -0.009 0.000 0.230 84 H C 0.362 175.584 175.328 -0.177 0.000 1.121 84 H CA 2.668 58.621 56.048 -0.157 0.000 1.439 84 H CB 0.447 30.164 29.762 -0.076 0.000 1.749 84 H HN 0.756 nan 8.280 nan 0.000 0.752 85 Q N -0.482 119.175 119.800 -0.238 0.000 2.870 85 Q HA 0.259 4.594 4.340 -0.009 0.000 0.366 85 Q C -1.636 174.249 176.000 -0.191 0.000 0.738 85 Q CA -0.913 54.730 55.803 -0.267 0.000 0.870 85 Q CB 1.849 30.377 28.738 -0.350 0.000 1.237 85 Q HN 0.302 nan 8.270 nan 0.000 0.497 86 D N -0.059 120.259 120.400 -0.137 0.000 2.780 86 D HA 0.161 4.795 4.640 -0.009 0.000 0.242 86 D C -0.009 176.262 176.300 -0.048 0.000 1.135 86 D CA -0.583 53.351 54.000 -0.110 0.000 0.859 86 D CB 2.502 43.246 40.800 -0.093 0.000 1.530 86 D HN 0.549 nan 8.370 nan 0.000 0.493 87 L N 4.433 125.615 121.223 -0.068 0.000 2.131 87 L HA -0.108 4.226 4.340 -0.009 0.000 0.210 87 L C 2.111 179.033 176.870 0.087 0.000 1.092 87 L CA 1.860 56.710 54.840 0.017 0.000 0.759 87 L CB -0.613 41.410 42.059 -0.061 0.000 0.903 87 L HN 0.421 nan 8.230 nan 0.000 0.435 88 K N 0.553 120.967 120.400 0.024 0.000 2.009 88 K HA -0.269 4.046 4.320 -0.009 0.000 0.210 88 K C 2.259 178.888 176.600 0.048 0.000 1.049 88 K CA 2.274 58.583 56.287 0.036 0.000 0.929 88 K CB -0.415 32.089 32.500 0.006 0.000 0.714 88 K HN 0.386 nan 8.250 nan 0.000 0.440 89 K N -1.122 119.301 120.400 0.038 0.000 2.097 89 K HA -0.137 4.177 4.320 -0.009 0.000 0.206 89 K C 2.064 178.712 176.600 0.079 0.000 1.049 89 K CA 1.336 57.644 56.287 0.036 0.000 0.933 89 K CB -0.371 32.132 32.500 0.004 0.000 0.717 89 K HN 0.176 nan 8.250 nan 0.000 0.442 90 F N 1.378 121.317 119.950 -0.017 0.000 2.113 90 F HA -0.077 4.444 4.527 -0.010 0.000 0.297 90 F C 1.984 177.813 175.800 0.048 0.000 1.103 90 F CA 1.517 59.532 58.000 0.025 0.000 1.248 90 F CB -0.201 38.836 39.000 0.061 0.000 0.999 90 F HN -0.017 nan 8.300 nan 0.000 0.475 91 M N -0.025 119.595 119.600 0.034 0.000 2.082 91 M HA -0.269 4.205 4.480 -0.009 0.000 0.258 91 M C 1.796 178.040 176.300 -0.094 0.000 1.069 91 M CA 2.095 57.368 55.300 -0.046 0.000 1.102 91 M CB -0.639 31.997 32.600 0.061 0.000 1.336 91 M HN 0.059 nan 8.290 nan 0.000 0.404 92 D N 0.367 120.740 120.400 -0.045 0.000 2.097 92 D HA -0.083 4.552 4.640 -0.009 0.000 0.195 92 D C 1.961 178.214 176.300 -0.079 0.000 0.989 92 D CA 1.667 55.642 54.000 -0.041 0.000 0.827 92 D CB -0.326 40.468 40.800 -0.010 0.000 0.966 92 D HN 0.342 nan 8.370 nan 0.000 0.456 93 A N 0.276 123.034 122.820 -0.102 0.000 2.024 93 A HA -0.133 4.182 4.320 -0.009 0.000 0.220 93 A C 2.090 179.565 177.584 -0.180 0.000 1.164 93 A CA 1.645 53.611 52.037 -0.118 0.000 0.643 93 A CB -0.243 18.702 19.000 -0.092 0.000 0.806 93 A HN 0.186 nan 8.150 nan 0.000 0.451 94 S N -0.654 114.874 115.700 -0.286 0.000 2.577 94 S HA 0.414 4.878 4.470 -0.009 0.000 0.219 94 S C 1.678 176.179 174.600 -0.164 0.000 0.962 94 S CA 0.319 58.347 58.200 -0.286 0.000 0.921 94 S CB 0.300 63.212 63.200 -0.481 0.000 0.789 94 S HN 0.728 nan 8.310 nan 0.000 0.497 95 A N 1.556 124.305 122.820 -0.119 0.000 2.015 95 A HA 0.109 4.424 4.320 -0.009 0.000 0.219 95 A C 1.859 179.404 177.584 -0.063 0.000 1.163 95 A CA 0.945 52.935 52.037 -0.079 0.000 0.646 95 A CB -0.419 18.547 19.000 -0.056 0.000 0.806 95 A HN 0.498 nan 8.150 nan 0.000 0.448 96 L N -1.753 119.433 121.223 -0.060 0.000 2.249 96 L HA -0.026 4.308 4.340 -0.009 0.000 0.207 96 L C 2.553 179.396 176.870 -0.045 0.000 1.090 96 L CA 1.330 56.142 54.840 -0.046 0.000 0.802 96 L CB -0.529 41.508 42.059 -0.037 0.000 0.947 96 L HN 0.255 nan 8.230 nan 0.000 0.453 97 T N -0.617 113.905 114.554 -0.053 0.000 2.896 97 T HA 0.177 4.521 4.350 -0.009 0.000 0.263 97 T C 0.810 175.483 174.700 -0.046 0.000 1.050 97 T CA 0.962 63.034 62.100 -0.047 0.000 1.140 97 T CB -0.032 68.805 68.868 -0.052 0.000 0.877 97 T HN 0.533 nan 8.240 nan 0.000 0.457 98 G N 1.069 109.833 108.800 -0.060 0.000 2.785 98 G HA2 -0.136 3.819 3.960 -0.009 0.000 0.686 98 G HA3 -0.136 3.819 3.960 -0.009 0.000 0.686 98 G C -0.620 174.251 174.900 -0.048 0.000 1.155 98 G CA -0.965 44.107 45.100 -0.047 0.000 0.760 98 G HN 0.448 nan 8.290 nan 0.000 0.624 99 I N 3.057 123.611 120.570 -0.026 0.000 2.416 99 I HA 0.216 4.381 4.170 -0.009 0.000 0.288 99 I C -1.509 174.635 176.117 0.044 0.000 1.051 99 I CA -1.708 59.607 61.300 0.026 0.000 1.375 99 I CB 1.011 39.080 38.000 0.114 0.000 1.407 99 I HN 0.242 nan 8.210 nan 0.000 0.516 100 P HA -0.071 nan 4.420 nan 0.000 0.265 100 P C 0.585 177.910 177.300 0.042 0.000 1.187 100 P CA -0.263 62.855 63.100 0.028 0.000 0.766 100 P CB 0.620 32.329 31.700 0.016 0.000 0.820 101 L N 7.058 128.311 121.223 0.050 0.000 2.013 101 L HA -0.117 4.217 4.340 -0.009 0.000 0.212 101 L C -0.917 175.987 176.870 0.056 0.000 1.073 101 L CA 2.556 57.448 54.840 0.086 0.000 0.753 101 L CB -2.097 40.016 42.059 0.089 0.000 0.890 101 L HN 0.401 nan 8.230 nan 0.000 0.432 102 P HA -0.171 nan 4.420 nan 0.000 0.216 102 P C 1.912 179.178 177.300 -0.056 0.000 1.150 102 P CA 1.104 64.180 63.100 -0.039 0.000 0.837 102 P CB -0.082 31.589 31.700 -0.047 0.000 0.786 103 L N -0.861 120.316 121.223 -0.076 0.000 2.109 103 L HA -0.060 4.274 4.340 -0.009 0.000 0.207 103 L C 2.146 178.896 176.870 -0.200 0.000 1.086 103 L CA 1.525 56.236 54.840 -0.215 0.000 0.760 103 L CB -1.134 40.785 42.059 -0.233 0.000 0.910 103 L HN -0.123 nan 8.230 nan 0.000 0.437 104 I N -0.374 120.206 120.570 0.016 0.000 2.163 104 I HA -0.354 3.810 4.170 -0.009 0.000 0.243 104 I C 2.537 178.808 176.117 0.256 0.000 1.085 104 I CA 1.725 63.139 61.300 0.191 0.000 1.347 104 I CB -0.465 37.703 38.000 0.279 0.000 1.044 104 I HN 0.329 nan 8.210 nan 0.000 0.408 105 K N 0.700 121.230 120.400 0.216 0.000 2.026 105 K HA -0.218 4.096 4.320 -0.009 0.000 0.208 105 K C 2.370 179.128 176.600 0.263 0.000 1.048 105 K CA 1.917 58.340 56.287 0.226 0.000 0.929 105 K CB -0.135 32.285 32.500 -0.133 0.000 0.713 105 K HN 0.102 nan 8.250 nan 0.000 0.439 106 S N -0.476 115.286 115.700 0.104 0.000 2.353 106 S HA -0.171 4.293 4.470 -0.009 0.000 0.222 106 S C 1.926 176.678 174.600 0.252 0.000 1.035 106 S CA 1.166 59.429 58.200 0.103 0.000 1.025 106 S CB -0.443 62.743 63.200 -0.024 0.000 0.902 106 S HN 0.410 nan 8.310 nan 0.000 0.440 107 Y N 1.102 121.465 120.300 0.106 0.000 2.128 107 Y HA -0.061 4.483 4.550 -0.009 0.000 0.284 107 Y C 2.338 178.282 175.900 0.074 0.000 1.154 107 Y CA 0.741 58.884 58.100 0.072 0.000 1.149 107 Y CB -1.291 37.212 38.460 0.073 0.000 0.976 107 Y HN 0.291 nan 8.280 nan 0.000 0.505 108 L N -0.888 120.511 121.223 0.293 0.000 2.046 108 L HA -0.205 4.129 4.340 -0.009 0.000 0.208 108 L C 2.279 179.206 176.870 0.096 0.000 1.077 108 L CA 1.455 56.402 54.840 0.177 0.000 0.747 108 L CB -1.189 40.945 42.059 0.126 0.000 0.896 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 F N 0.135 120.024 119.950 -0.101 0.000 2.095 109 F HA -0.288 4.233 4.527 -0.009 0.000 0.298 109 F C 2.501 178.157 175.800 -0.241 0.000 1.104 109 F CA 2.069 59.760 58.000 -0.515 0.000 1.232 109 F CB -0.245 38.418 39.000 -0.562 0.000 0.987 109 F HN 0.227 nan 8.300 nan 0.000 0.475 110 Q N -0.023 119.778 119.800 0.002 0.000 2.079 110 Q HA -0.161 4.174 4.340 -0.009 0.000 0.200 110 Q C 2.396 178.340 176.000 -0.093 0.000 0.974 110 Q CA 1.639 57.429 55.803 -0.022 0.000 0.840 110 Q CB -0.286 28.507 28.738 0.092 0.000 0.898 110 Q HN 0.471 nan 8.270 nan 0.000 0.430 111 L N 0.350 121.524 121.223 -0.082 0.000 2.042 111 L HA -0.230 4.104 4.340 -0.009 0.000 0.210 111 L C 2.291 179.065 176.870 -0.159 0.000 1.076 111 L CA 1.090 55.863 54.840 -0.112 0.000 0.749 111 L CB -0.373 41.637 42.059 -0.082 0.000 0.893 111 L HN 0.272 nan 8.230 nan 0.000 0.432 112 L N -1.050 120.052 121.223 -0.201 0.000 2.093 112 L HA -0.198 4.136 4.340 -0.009 0.000 0.208 112 L C 2.684 179.387 176.870 -0.279 0.000 1.085 112 L CA 1.038 55.742 54.840 -0.227 0.000 0.755 112 L CB -0.382 41.532 42.059 -0.241 0.000 0.904 112 L HN 0.334 nan 8.230 nan 0.000 0.435 113 Q N -0.349 119.232 119.800 -0.365 0.000 2.050 113 Q HA -0.147 4.187 4.340 -0.009 0.000 0.202 113 Q C 2.308 178.121 176.000 -0.310 0.000 0.980 113 Q CA 1.527 57.157 55.803 -0.289 0.000 0.840 113 Q CB -0.395 28.214 28.738 -0.216 0.000 0.898 113 Q HN 0.596 nan 8.270 nan 0.000 0.424 114 G N 0.808 109.438 108.800 -0.283 0.000 2.408 114 G HA2 -0.228 3.727 3.960 -0.009 0.000 0.217 114 G HA3 -0.228 3.727 3.960 -0.009 0.000 0.217 114 G C 1.356 176.127 174.900 -0.216 0.000 1.150 114 G CA 0.438 45.323 45.100 -0.359 0.000 0.776 114 G HN 0.192 nan 8.290 nan 0.000 0.542 115 L N 1.215 122.316 121.223 -0.204 0.000 2.072 115 L HA 0.287 4.622 4.340 -0.009 0.000 0.205 115 L C 3.096 179.781 176.870 -0.307 0.000 1.079 115 L CA 1.811 56.484 54.840 -0.279 0.000 0.752 115 L CB -0.714 41.165 42.059 -0.300 0.000 0.906 115 L HN 0.225 nan 8.230 nan 0.000 0.436 116 A N -0.901 121.819 122.820 -0.166 0.000 1.917 116 A HA -0.315 3.999 4.320 -0.009 0.000 0.219 116 A C 2.289 179.900 177.584 0.044 0.000 1.182 116 A CA 2.178 54.195 52.037 -0.033 0.000 0.633 116 A CB -1.216 17.772 19.000 -0.021 0.000 0.819 116 A HN 0.509 nan 8.150 nan 0.000 0.448 117 F N 0.270 120.121 119.950 -0.164 0.000 2.102 117 F HA -0.231 4.290 4.527 -0.009 0.000 0.298 117 F C 2.613 178.417 175.800 0.006 0.000 1.105 117 F CA 1.729 59.661 58.000 -0.113 0.000 1.239 117 F CB -0.561 38.184 39.000 -0.424 0.000 0.991 117 F HN 0.328 nan 8.300 nan 0.000 0.474 118 C N -0.185 119.192 119.300 0.128 0.000 2.398 118 C HA -0.254 4.200 4.460 -0.009 0.000 0.276 118 C C 2.678 177.828 174.990 0.266 0.000 1.222 118 C CA 1.706 60.830 59.018 0.177 0.000 1.746 118 C CB -1.821 26.052 27.740 0.222 0.000 2.039 118 C HN 0.537 nan 8.230 nan 0.000 0.470 119 H N 0.599 119.783 119.070 0.191 0.000 2.389 119 H HA -0.118 4.433 4.556 -0.009 0.000 0.299 119 H C 2.481 177.915 175.328 0.177 0.000 1.081 119 H CA 1.443 57.650 56.048 0.264 0.000 1.345 119 H CB -0.041 29.850 29.762 0.216 0.000 1.393 119 H HN 0.620 nan 8.280 nan 0.000 0.520 120 S N 0.299 116.114 115.700 0.191 0.000 2.428 120 S HA -0.145 4.320 4.470 -0.009 0.000 0.230 120 S C 1.261 175.780 174.600 -0.135 0.000 1.014 120 S CA 0.983 59.198 58.200 0.025 0.000 0.957 120 S CB -0.214 62.967 63.200 -0.031 0.000 0.784 120 S HN 0.478 nan 8.310 nan 0.000 0.499 121 H N 1.224 120.169 119.070 -0.209 0.000 2.524 121 H HA 0.463 5.013 4.556 -0.010 0.000 0.280 121 H C 0.251 175.442 175.328 -0.229 0.000 1.018 121 H CA -0.028 55.879 56.048 -0.235 0.000 1.165 121 H CB -0.005 29.591 29.762 -0.276 0.000 1.411 121 H HN 0.318 nan 8.280 nan 0.000 0.569 122 R N -0.558 119.822 120.500 -0.202 0.000 3.418 122 R HA -0.102 4.232 4.340 -0.009 0.000 0.274 122 R C -1.285 174.723 176.300 -0.486 0.000 1.108 122 R CA 0.279 55.874 56.100 -0.841 0.000 0.741 122 R CB -2.073 27.643 30.300 -0.973 0.000 1.223 122 R HN 0.032 nan 8.270 nan 0.000 0.434 123 V N 1.860 121.866 119.914 0.153 0.000 2.444 123 V HA 0.409 4.523 4.120 -0.009 0.000 0.294 123 V C 0.461 176.895 176.094 0.567 0.000 1.022 123 V CA -0.686 61.810 62.300 0.326 0.000 0.850 123 V CB 1.965 33.954 31.823 0.277 0.000 0.992 123 V HN 0.141 nan 8.190 nan 0.000 0.426 124 L N 4.329 125.853 121.223 0.501 0.000 2.276 124 L HA 0.443 4.777 4.340 -0.009 0.000 0.286 124 L C 1.427 178.451 176.870 0.257 0.000 1.061 124 L CA -0.549 54.527 54.840 0.394 0.000 0.807 124 L CB 0.966 43.205 42.059 0.299 0.000 1.177 124 L HN 0.758 nan 8.230 nan 0.000 0.429 125 H N 5.107 124.253 119.070 0.127 0.000 2.284 125 H HA 0.002 4.552 4.556 -0.010 0.000 0.304 125 H C 0.738 176.018 175.328 -0.080 0.000 1.069 125 H CA 1.465 57.446 56.048 -0.112 0.000 1.327 125 H CB 0.522 30.110 29.762 -0.289 0.000 1.387 125 H HN 0.608 nan 8.280 nan 0.000 0.498 126 R N -0.147 120.455 120.500 0.170 0.000 3.989 126 R HA -0.185 4.150 4.340 -0.009 0.000 0.377 126 R C -0.627 175.726 176.300 0.088 0.000 1.158 126 R CA 1.052 57.207 56.100 0.093 0.000 1.035 126 R CB -1.767 28.561 30.300 0.048 0.000 1.557 126 R HN 0.358 nan 8.270 nan 0.000 0.551 127 D N 0.175 120.722 120.400 0.246 0.000 3.118 127 D HA 0.210 4.844 4.640 -0.009 0.000 0.352 127 D C -0.651 175.708 176.300 0.098 0.000 1.498 127 D CA -0.214 53.868 54.000 0.136 0.000 0.759 127 D CB 0.360 41.182 40.800 0.036 0.000 1.251 127 D HN 0.114 nan 8.370 nan 0.000 0.504 128 L N 2.109 123.319 121.223 -0.023 0.000 2.369 128 L HA 0.320 4.654 4.340 -0.009 0.000 0.279 128 L C 0.449 177.139 176.870 -0.300 0.000 1.108 128 L CA 0.333 55.016 54.840 -0.262 0.000 0.852 128 L CB 0.229 42.130 42.059 -0.264 0.000 1.169 128 L HN 0.078 nan 8.230 nan 0.000 0.452 129 K N 2.406 122.553 120.400 -0.421 0.000 2.556 129 K HA 0.484 4.798 4.320 -0.009 0.000 0.274 129 K C -2.741 173.579 176.600 -0.466 0.000 0.966 129 K CA -1.768 54.061 56.287 -0.763 0.000 0.865 129 K CB 1.600 33.762 32.500 -0.563 0.000 1.444 129 K HN -0.136 nan 8.250 nan 0.000 0.433 130 P HA -0.268 nan 4.420 nan 0.000 0.217 130 P C 0.869 178.077 177.300 -0.154 0.000 1.148 130 P CA 1.424 64.403 63.100 -0.201 0.000 0.828 130 P CB 0.099 31.749 31.700 -0.083 0.000 0.783 131 Q N -1.580 118.131 119.800 -0.150 0.000 2.436 131 Q HA -0.046 4.289 4.340 -0.009 0.000 0.209 131 Q C 0.651 176.571 176.000 -0.133 0.000 0.965 131 Q CA 1.121 56.852 55.803 -0.120 0.000 0.910 131 Q CB -0.862 27.816 28.738 -0.099 0.000 0.980 131 Q HN 0.301 nan 8.270 nan 0.000 0.491 132 N N 0.488 119.093 118.700 -0.158 0.000 2.230 132 N HA 0.237 4.971 4.740 -0.009 0.000 0.202 132 N C -0.495 174.914 175.510 -0.167 0.000 1.119 132 N CA 0.114 53.079 53.050 -0.142 0.000 0.851 132 N CB 0.653 39.071 38.487 -0.115 0.000 0.990 132 N HN 0.222 nan 8.380 nan 0.000 0.497 133 L N 1.469 122.581 121.223 -0.186 0.000 2.276 133 L HA 0.458 4.792 4.340 -0.009 0.000 0.286 133 L C -0.377 176.373 176.870 -0.199 0.000 1.024 133 L CA -0.381 54.339 54.840 -0.200 0.000 0.826 133 L CB 1.367 43.294 42.059 -0.220 0.000 1.211 133 L HN -0.228 nan 8.230 nan 0.000 0.422 134 L N 5.274 126.382 121.223 -0.192 0.000 2.317 134 L HA 0.636 4.971 4.340 -0.009 0.000 0.281 134 L C -0.111 176.627 176.870 -0.219 0.000 1.024 134 L CA -0.723 54.000 54.840 -0.195 0.000 0.810 134 L CB 2.057 44.008 42.059 -0.180 0.000 1.240 134 L HN 0.582 nan 8.230 nan 0.000 0.427 135 I N -0.088 120.356 120.570 -0.209 0.000 2.740 135 I HA 0.610 4.774 4.170 -0.009 0.000 0.303 135 I C -0.718 175.371 176.117 -0.046 0.000 1.044 135 I CA -0.698 60.484 61.300 -0.196 0.000 1.064 135 I CB 2.076 39.892 38.000 -0.307 0.000 1.249 135 I HN 0.598 nan 8.210 nan 0.000 0.433 136 N N 1.210 119.890 118.700 -0.034 0.000 2.741 136 N HA 0.364 5.099 4.740 -0.009 0.000 0.310 136 N C 0.508 175.962 175.510 -0.094 0.000 1.295 136 N CA -0.143 52.889 53.050 -0.030 0.000 0.893 136 N CB 0.439 38.898 38.487 -0.046 0.000 1.247 136 N HN 0.730 nan 8.380 nan 0.000 0.596 137 T N -3.925 110.492 114.554 -0.227 0.000 3.148 137 T HA 0.154 4.498 4.350 -0.009 0.000 0.253 137 T C 0.337 174.978 174.700 -0.098 0.000 1.134 137 T CA 0.526 62.484 62.100 -0.237 0.000 1.051 137 T CB -0.398 68.285 68.868 -0.308 0.000 0.959 137 T HN 0.626 nan 8.240 nan 0.000 0.525 138 E N 0.527 120.691 120.200 -0.061 0.000 2.501 138 E HA 0.383 4.727 4.350 -0.009 0.000 0.200 138 E C 1.231 177.826 176.600 -0.008 0.000 1.016 138 E CA -0.066 56.315 56.400 -0.032 0.000 0.921 138 E CB 0.347 30.031 29.700 -0.027 0.000 1.034 138 E HN 0.598 nan 8.360 nan 0.000 0.468 139 G N 1.337 110.144 108.800 0.013 0.000 2.175 139 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.244 139 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.244 139 G C 0.392 175.383 174.900 0.152 0.000 0.982 139 G CA 0.020 45.157 45.100 0.061 0.000 0.641 139 G HN 0.437 nan 8.290 nan 0.000 0.527 140 A N -0.279 122.590 122.820 0.081 0.000 2.340 140 A HA 0.815 5.130 4.320 -0.009 0.000 0.268 140 A C 0.082 177.655 177.584 -0.018 0.000 1.100 140 A CA 0.267 52.335 52.037 0.052 0.000 0.803 140 A CB 0.856 19.855 19.000 -0.002 0.000 1.043 140 A HN 1.382 nan 8.150 nan 0.000 0.488 141 I N 0.479 121.001 120.570 -0.081 0.000 2.647 141 I HA 0.564 4.728 4.170 -0.009 0.000 0.295 141 I C -1.004 175.028 176.117 -0.141 0.000 1.078 141 I CA -0.647 60.502 61.300 -0.251 0.000 1.048 141 I CB 1.886 39.533 38.000 -0.589 0.000 1.239 141 I HN 0.720 nan 8.210 nan 0.000 0.421 142 K N 7.248 127.561 120.400 -0.145 0.000 2.502 142 K HA 0.511 4.826 4.320 -0.009 0.000 0.257 142 K C -1.527 175.030 176.600 -0.071 0.000 0.938 142 K CA -0.854 55.390 56.287 -0.072 0.000 0.819 142 K CB 2.514 34.991 32.500 -0.038 0.000 1.333 142 K HN 0.490 nan 8.250 nan 0.000 0.434 143 L N 2.181 123.398 121.223 -0.009 0.000 2.360 143 L HA 0.455 4.789 4.340 -0.009 0.000 0.276 143 L C 0.240 177.237 176.870 0.212 0.000 1.121 143 L CA -0.180 54.667 54.840 0.013 0.000 0.845 143 L CB 0.638 42.730 42.059 0.054 0.000 1.143 143 L HN 0.769 nan 8.230 nan 0.000 0.452 144 A N 2.172 125.066 122.820 0.123 0.000 2.483 144 A HA 0.529 4.844 4.320 -0.009 0.000 0.286 144 A C -0.464 177.243 177.584 0.206 0.000 1.207 144 A CA -0.460 51.686 52.037 0.182 0.000 0.764 144 A CB 1.106 20.091 19.000 -0.025 0.000 1.341 144 A HN 0.727 nan 8.150 nan 0.000 0.428 145 D N -1.338 119.128 120.400 0.109 0.000 3.205 145 D HA -0.152 4.482 4.640 -0.009 0.000 0.227 145 D C -0.675 175.614 176.300 -0.019 0.000 1.171 145 D CA 0.644 54.664 54.000 0.034 0.000 0.929 145 D CB -0.948 39.829 40.800 -0.038 0.000 0.900 145 D HN 0.411 nan 8.370 nan 0.000 0.404 146 F N 0.066 119.953 119.950 -0.106 0.000 2.663 146 F HA 0.295 4.817 4.527 -0.009 0.000 0.299 146 F C 2.309 178.030 175.800 -0.132 0.000 1.143 146 F CA 0.302 58.185 58.000 -0.195 0.000 1.387 146 F CB 0.307 39.266 39.000 -0.070 0.000 1.019 146 F HN 0.344 nan 8.300 nan 0.000 0.523 147 G N -0.368 108.445 108.800 0.022 0.000 2.498 147 G HA2 -0.161 3.793 3.960 -0.009 0.000 0.219 147 G HA3 -0.161 3.793 3.960 -0.009 0.000 0.219 147 G C 1.337 176.220 174.900 -0.028 0.000 1.119 147 G CA 0.650 45.757 45.100 0.011 0.000 0.766 147 G HN 0.219 nan 8.290 nan 0.000 0.552 148 L N 0.134 121.298 121.223 -0.099 0.000 2.906 148 L HA 0.516 4.850 4.340 -0.009 0.000 0.255 148 L C 1.451 178.263 176.870 -0.097 0.000 1.166 148 L CA -0.923 53.868 54.840 -0.081 0.000 0.977 148 L CB -0.319 41.699 42.059 -0.069 0.000 1.313 148 L HN 0.191 nan 8.230 nan 0.000 0.549 149 A N 1.166 123.910 122.820 -0.127 0.000 2.296 149 A HA 0.660 4.975 4.320 -0.009 0.000 0.264 149 A C 0.371 177.962 177.584 0.012 0.000 1.097 149 A CA -0.158 51.840 52.037 -0.066 0.000 0.811 149 A CB 0.463 19.474 19.000 0.019 0.000 1.072 149 A HN 0.427 nan 8.150 nan 0.000 0.495 150 R N -0.756 119.771 120.500 0.044 0.000 2.604 150 R HA 0.605 4.940 4.340 -0.009 0.000 0.261 150 R C -0.648 175.672 176.300 0.035 0.000 1.080 150 R CA 0.007 56.102 56.100 -0.008 0.000 0.917 150 R CB 0.784 31.011 30.300 -0.122 0.000 1.252 150 R HN 1.309 nan 8.270 nan 0.000 0.456 151 A N 3.115 125.932 122.820 -0.005 0.000 2.540 151 A HA 0.386 4.700 4.320 -0.009 0.000 0.239 151 A C -0.315 177.265 177.584 -0.007 0.000 1.061 151 A CA 0.058 52.081 52.037 -0.025 0.000 0.758 151 A CB -0.431 18.536 19.000 -0.056 0.000 0.991 151 A HN 0.629 nan 8.150 nan 0.000 0.502 152 F N 0.852 120.792 119.950 -0.016 0.000 2.522 152 F HA 0.773 5.295 4.527 -0.009 0.000 0.324 152 F C 0.498 176.350 175.800 0.088 0.000 1.077 152 F CA -0.638 57.389 58.000 0.045 0.000 0.944 152 F CB 1.015 40.102 39.000 0.144 0.000 1.175 152 F HN 0.670 nan 8.300 nan 0.000 0.468 153 G N 0.808 109.809 108.800 0.335 0.000 2.522 153 G HA2 0.544 4.498 3.960 -0.009 0.000 0.304 153 G HA3 0.544 4.498 3.960 -0.009 0.000 0.304 153 G C -1.575 173.466 174.900 0.235 0.000 1.210 153 G CA -0.960 44.247 45.100 0.179 0.000 0.960 153 G HN 0.689 nan 8.290 nan 0.000 0.497 154 V N 2.767 122.748 119.914 0.113 0.000 2.325 154 V HA 0.348 4.463 4.120 -0.009 0.000 0.280 154 V C -1.381 174.733 176.094 0.033 0.000 1.016 154 V CA -0.899 61.455 62.300 0.090 0.000 0.818 154 V CB 0.691 32.551 31.823 0.062 0.000 1.019 154 V HN 0.809 nan 8.190 nan 0.000 0.434 155 P HA 0.587 nan 4.420 nan 0.000 0.284 155 P C -0.173 177.126 177.300 -0.002 0.000 1.292 155 P CA -0.399 62.688 63.100 -0.021 0.000 0.800 155 P CB 1.244 32.877 31.700 -0.112 0.000 1.188 156 V N -1.589 118.287 119.914 -0.063 0.000 3.264 156 V HA 0.525 4.639 4.120 -0.009 0.000 0.304 156 V C 0.519 176.470 176.094 -0.239 0.000 1.086 156 V CA -0.493 61.762 62.300 -0.076 0.000 1.090 156 V CB 0.099 31.822 31.823 -0.167 0.000 1.112 156 V HN 0.921 nan 8.190 nan 0.000 0.472 157 R N -0.055 120.227 120.500 -0.365 0.000 3.018 157 R HA 0.570 4.904 4.340 -0.009 0.000 0.243 157 R C -0.392 175.598 176.300 -0.517 0.000 1.315 157 R CA -0.667 55.290 56.100 -0.237 0.000 1.039 157 R CB 0.654 30.920 30.300 -0.056 0.000 1.315 157 R HN 0.584 nan 8.270 nan 0.000 0.492 158 T N 1.905 116.350 114.554 -0.183 0.000 2.831 158 T HA 0.090 4.434 4.350 -0.009 0.000 0.291 158 T C -0.830 173.717 174.700 -0.255 0.000 0.981 158 T CA 0.620 62.550 62.100 -0.284 0.000 1.174 158 T CB -0.331 68.434 68.868 -0.171 0.000 0.929 158 T HN 0.209 nan 8.240 nan 0.000 0.532 162 E N 2.936 123.052 120.200 -0.140 0.000 1.972 162 E HA 0.266 4.611 4.350 -0.009 0.000 0.292 162 E C -0.134 176.396 176.600 -0.116 0.000 1.193 162 E CA -0.005 56.275 56.400 -0.200 0.000 1.228 162 E CB 0.730 30.395 29.700 -0.058 0.000 1.167 162 E HN 0.332 nan 8.360 nan 0.000 0.479 163 V N -2.073 117.741 119.914 -0.167 0.000 2.823 163 V HA 0.742 4.857 4.120 -0.009 0.000 0.312 163 V C -0.131 175.896 176.094 -0.112 0.000 1.072 163 V CA -1.419 60.819 62.300 -0.104 0.000 0.937 163 V CB 1.829 33.607 31.823 -0.075 0.000 1.013 163 V HN 0.143 nan 8.190 nan 0.000 0.430 164 V N 0.800 120.685 119.914 -0.049 0.000 3.478 164 V HA -0.167 3.947 4.120 -0.009 0.000 0.498 164 V C 0.509 176.617 176.094 0.022 0.000 0.682 164 V CA 0.719 63.024 62.300 0.008 0.000 2.047 164 V CB -1.726 30.116 31.823 0.033 0.000 2.481 164 V HN 1.366 nan 8.190 nan 0.000 0.507 165 T N 5.902 120.495 114.554 0.065 0.000 2.933 165 T HA 0.161 4.506 4.350 -0.009 0.000 0.306 165 T C 1.109 175.874 174.700 0.107 0.000 1.045 165 T CA 0.480 62.618 62.100 0.063 0.000 1.143 165 T CB 0.668 69.599 68.868 0.104 0.000 1.003 165 T HN 0.903 nan 8.240 nan 0.000 0.540 166 L N 3.215 124.457 121.223 0.033 0.000 1.997 166 L HA -0.131 4.204 4.340 -0.009 0.000 0.216 166 L C 1.864 178.860 176.870 0.209 0.000 1.074 166 L CA 2.027 56.922 54.840 0.091 0.000 0.763 166 L CB -0.777 41.337 42.059 0.091 0.000 0.890 166 L HN 0.774 nan 8.230 nan 0.000 0.434 167 W N -1.274 119.958 121.300 -0.114 0.000 2.392 167 W HA -0.156 4.497 4.660 -0.011 0.000 0.279 167 W C 2.158 178.405 176.519 -0.454 0.000 1.225 167 W CA 0.823 57.966 57.345 -0.337 0.000 1.233 167 W CB -1.065 28.022 29.460 -0.621 0.000 1.122 167 W HN 0.283 nan 8.180 nan 0.000 0.561 168 Y N -1.011 119.520 120.300 0.385 0.000 2.458 168 Y HA 0.239 4.783 4.550 -0.009 0.000 0.256 168 Y C 1.333 177.455 175.900 0.370 0.000 1.159 168 Y CA -0.578 57.731 58.100 0.347 0.000 1.261 168 Y CB -0.416 38.171 38.460 0.212 0.000 1.119 168 Y HN -0.329 nan 8.280 nan 0.000 0.524 169 R N 1.745 122.417 120.500 0.287 0.000 2.389 169 R HA 0.527 4.862 4.340 -0.009 0.000 0.295 169 R C 0.025 176.231 176.300 -0.156 0.000 1.075 169 R CA -0.156 55.992 56.100 0.080 0.000 1.005 169 R CB 0.437 30.737 30.300 0.001 0.000 0.987 169 R HN 0.188 nan 8.270 nan 0.000 0.452 170 A N 5.934 128.524 122.820 -0.382 0.000 2.351 170 A HA 0.303 4.617 4.320 -0.009 0.000 0.257 170 A C -1.693 175.509 177.584 -0.636 0.000 1.087 170 A CA -1.478 49.978 52.037 -0.968 0.000 0.798 170 A CB 0.328 19.010 19.000 -0.530 0.000 1.033 170 A HN 0.720 nan 8.150 nan 0.000 0.488 171 P HA -0.170 nan 4.420 nan 0.000 0.220 171 P C 1.026 178.444 177.300 0.196 0.000 1.148 171 P CA 1.415 64.425 63.100 -0.150 0.000 0.803 171 P CB 0.059 31.803 31.700 0.073 0.000 0.782 172 E N 0.512 120.815 120.200 0.171 0.000 2.204 172 E HA -0.124 4.220 4.350 -0.009 0.000 0.194 172 E C 1.993 178.721 176.600 0.213 0.000 0.989 172 E CA 0.958 57.574 56.400 0.360 0.000 0.824 172 E CB -1.064 28.831 29.700 0.324 0.000 0.756 172 E HN 0.315 nan 8.360 nan 0.000 0.477 173 I N 0.735 121.347 120.570 0.071 0.000 2.333 173 I HA -0.161 4.004 4.170 -0.009 0.000 0.246 173 I C 2.597 178.803 176.117 0.148 0.000 1.106 173 I CA 0.566 61.913 61.300 0.079 0.000 1.411 173 I CB -0.201 37.733 38.000 -0.109 0.000 1.082 173 I HN -0.003 nan 8.210 nan 0.000 0.420 174 L N 0.374 121.638 121.223 0.068 0.000 2.201 174 L HA -0.141 4.194 4.340 -0.009 0.000 0.212 174 L C 2.014 178.961 176.870 0.129 0.000 1.105 174 L CA 1.114 56.000 54.840 0.077 0.000 0.775 174 L CB -0.226 41.820 42.059 -0.021 0.000 0.913 174 L HN 0.271 nan 8.230 nan 0.000 0.440 175 L N -0.368 120.955 121.223 0.166 0.000 2.629 175 L HA 0.199 4.534 4.340 -0.009 0.000 0.230 175 L C 1.231 178.169 176.870 0.113 0.000 1.151 175 L CA 0.241 55.185 54.840 0.173 0.000 0.924 175 L CB -0.310 41.872 42.059 0.204 0.000 1.137 175 L HN 0.412 nan 8.230 nan 0.000 0.457 176 G N -0.166 108.697 108.800 0.104 0.000 2.176 176 G HA2 -0.327 3.627 3.960 -0.009 0.000 0.252 176 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.252 176 G C 0.411 175.315 174.900 0.008 0.000 1.024 176 G CA 0.150 45.252 45.100 0.003 0.000 0.755 176 G HN 0.391 nan 8.290 nan 0.000 0.507 177 C N 0.113 119.465 119.300 0.087 0.000 2.563 177 C HA 0.240 4.695 4.460 -0.009 0.000 0.411 177 C C 2.390 177.355 174.990 -0.041 0.000 1.386 177 C CA 1.026 60.081 59.018 0.061 0.000 1.703 177 C CB -0.128 27.721 27.740 0.182 0.000 2.596 177 C HN 0.671 nan 8.230 nan 0.000 0.605 178 K N 2.467 122.729 120.400 -0.229 0.000 2.089 178 K HA -0.133 4.182 4.320 -0.009 0.000 0.210 178 K C -0.351 175.847 176.600 -0.669 0.000 1.048 178 K CA 1.913 57.853 56.287 -0.578 0.000 0.926 178 K CB -0.076 31.807 32.500 -1.029 0.000 0.714 178 K HN 0.738 nan 8.250 nan 0.000 0.448 179 Y N -0.740 119.535 120.300 -0.042 0.000 2.446 179 Y HA 0.329 4.876 4.550 -0.004 0.000 0.345 179 Y C -0.405 175.499 175.900 0.006 0.000 0.984 179 Y CA -1.665 56.351 58.100 -0.140 0.000 1.058 179 Y CB 1.267 39.651 38.460 -0.126 0.000 1.220 179 Y HN -0.014 nan 8.280 nan 0.000 0.455 180 Y N -0.901 119.478 120.300 0.133 0.000 2.638 180 Y HA 0.900 5.443 4.550 -0.012 0.000 0.339 180 Y C -0.394 175.528 175.900 0.037 0.000 1.084 180 Y CA -1.359 56.797 58.100 0.094 0.000 1.068 180 Y CB 1.466 39.986 38.460 0.100 0.000 1.294 180 Y HN 0.559 nan 8.280 nan 0.000 0.480 181 S N -1.254 114.583 115.700 0.228 0.000 3.144 181 S HA 0.313 4.777 4.470 -0.009 0.000 0.325 181 S C 0.733 175.264 174.600 -0.115 0.000 1.161 181 S CA -0.116 58.040 58.200 -0.072 0.000 0.920 181 S CB 0.615 63.712 63.200 -0.172 0.000 1.340 181 S HN 1.119 nan 8.310 nan 0.000 0.681 182 T N -0.767 113.552 114.554 -0.393 0.000 2.881 182 T HA 0.001 4.345 4.350 -0.009 0.000 0.270 182 T C 1.995 176.603 174.700 -0.152 0.000 1.068 182 T CA 1.416 63.205 62.100 -0.517 0.000 1.131 182 T CB -1.178 67.139 68.868 -0.919 0.000 0.871 182 T HN 1.053 nan 8.240 nan 0.000 0.479 183 A N 1.857 124.643 122.820 -0.058 0.000 2.024 183 A HA 0.012 4.327 4.320 -0.009 0.000 0.220 183 A C 2.697 180.358 177.584 0.128 0.000 1.164 183 A CA 1.818 53.887 52.037 0.053 0.000 0.643 183 A CB -1.153 17.865 19.000 0.031 0.000 0.806 183 A HN 0.857 nan 8.150 nan 0.000 0.451 184 V N -2.161 117.813 119.914 0.101 0.000 2.515 184 V HA -0.176 3.938 4.120 -0.009 0.000 0.250 184 V C 1.681 177.893 176.094 0.196 0.000 1.058 184 V CA 2.404 64.770 62.300 0.111 0.000 1.064 184 V CB -0.713 31.097 31.823 -0.023 0.000 0.675 184 V HN 0.394 nan 8.190 nan 0.000 0.461 185 D N 0.504 121.031 120.400 0.212 0.000 2.149 185 D HA -0.020 4.615 4.640 -0.009 0.000 0.201 185 D C 2.249 178.677 176.300 0.214 0.000 0.972 185 D CA 1.335 55.471 54.000 0.228 0.000 0.835 185 D CB -0.081 40.912 40.800 0.321 0.000 0.966 185 D HN 0.406 nan 8.370 nan 0.000 0.476 186 I N 0.593 121.310 120.570 0.245 0.000 2.226 186 I HA -0.234 3.931 4.170 -0.009 0.000 0.245 186 I C 2.370 178.613 176.117 0.210 0.000 1.100 186 I CA 0.790 62.209 61.300 0.199 0.000 1.374 186 I CB -0.846 37.267 38.000 0.190 0.000 1.057 186 I HN 0.283 nan 8.210 nan 0.000 0.413 187 W N 2.131 123.486 121.300 0.092 0.000 2.317 187 W HA -0.273 4.383 4.660 -0.006 0.000 0.318 187 W C 2.633 179.240 176.519 0.146 0.000 1.227 187 W CA 2.135 59.541 57.345 0.103 0.000 1.269 187 W CB -0.423 29.084 29.460 0.078 0.000 1.155 187 W HN 0.112 nan 8.180 nan 0.000 0.484 188 S N 1.311 117.244 115.700 0.389 0.000 2.370 188 S HA -0.219 4.245 4.470 -0.009 0.000 0.226 188 S C 1.954 176.652 174.600 0.164 0.000 1.033 188 S CA 1.716 60.110 58.200 0.324 0.000 1.011 188 S CB -0.838 62.506 63.200 0.240 0.000 0.852 188 S HN 0.277 nan 8.310 nan 0.000 0.457 189 L N 0.865 122.144 121.223 0.093 0.000 2.141 189 L HA -0.061 4.274 4.340 -0.009 0.000 0.209 189 L C 2.736 179.652 176.870 0.076 0.000 1.094 189 L CA 1.172 56.044 54.840 0.054 0.000 0.763 189 L CB -1.195 40.879 42.059 0.026 0.000 0.908 189 L HN 0.442 nan 8.230 nan 0.000 0.437 190 G N -0.643 108.171 108.800 0.024 0.000 2.402 190 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.216 190 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.216 190 G C 1.638 176.475 174.900 -0.105 0.000 1.162 190 G CA 0.856 45.942 45.100 -0.024 0.000 0.777 190 G HN 0.391 nan 8.290 nan 0.000 0.539 191 C N 0.420 119.630 119.300 -0.151 0.000 2.413 191 C HA 0.009 4.464 4.460 -0.009 0.000 0.276 191 C C 2.820 177.843 174.990 0.055 0.000 1.248 191 C CA 0.496 59.457 59.018 -0.096 0.000 1.742 191 C CB -1.033 26.755 27.740 0.080 0.000 2.017 191 C HN 0.466 nan 8.230 nan 0.000 0.481 192 I N 0.070 120.734 120.570 0.157 0.000 2.252 192 I HA -0.184 3.980 4.170 -0.009 0.000 0.245 192 I C 2.477 178.696 176.117 0.171 0.000 1.102 192 I CA 1.387 62.779 61.300 0.153 0.000 1.385 192 I CB -0.576 37.461 38.000 0.062 0.000 1.064 192 I HN 0.235 nan 8.210 nan 0.000 0.414 193 F N 2.320 122.256 119.950 -0.022 0.000 2.043 193 F HA -0.329 4.193 4.527 -0.010 0.000 0.297 193 F C 2.479 178.229 175.800 -0.083 0.000 1.118 193 F CA 1.620 59.600 58.000 -0.033 0.000 1.202 193 F CB -0.997 37.958 39.000 -0.074 0.000 0.965 193 F HN 0.057 nan 8.300 nan 0.000 0.482 194 A N -0.275 122.408 122.820 -0.228 0.000 1.933 194 A HA -0.239 4.075 4.320 -0.009 0.000 0.218 194 A C 2.275 179.713 177.584 -0.244 0.000 1.175 194 A CA 1.693 53.474 52.037 -0.426 0.000 0.628 194 A CB -1.060 17.629 19.000 -0.518 0.000 0.814 194 A HN 0.607 nan 8.150 nan 0.000 0.444 195 E N -0.577 119.550 120.200 -0.122 0.000 2.110 195 E HA -0.189 4.156 4.350 -0.009 0.000 0.193 195 E C 2.018 178.618 176.600 0.001 0.000 0.988 195 E CA 1.332 57.702 56.400 -0.051 0.000 0.804 195 E CB -0.199 29.532 29.700 0.052 0.000 0.745 195 E HN 0.671 nan 8.360 nan 0.000 0.458 196 M N -0.069 119.573 119.600 0.069 0.000 2.159 196 M HA -0.152 4.322 4.480 -0.009 0.000 0.263 196 M C 2.260 178.596 176.300 0.060 0.000 1.063 196 M CA 0.971 56.344 55.300 0.120 0.000 1.110 196 M CB 0.016 32.760 32.600 0.240 0.000 1.374 196 M HN 0.094 nan 8.290 nan 0.000 0.411 197 V N 0.092 120.003 119.914 -0.006 0.000 2.270 197 V HA -0.208 3.907 4.120 -0.009 0.000 0.245 197 V C 2.537 178.572 176.094 -0.098 0.000 1.043 197 V CA 2.343 64.601 62.300 -0.071 0.000 1.014 197 V CB -1.160 30.534 31.823 -0.215 0.000 0.645 197 V HN 0.614 nan 8.190 nan 0.000 0.447 198 T N -3.227 111.245 114.554 -0.137 0.000 3.057 198 T HA 0.041 4.386 4.350 -0.009 0.000 0.254 198 T C 1.168 175.809 174.700 -0.099 0.000 1.094 198 T CA 0.221 62.238 62.100 -0.138 0.000 1.088 198 T CB -0.159 68.593 68.868 -0.194 0.000 0.934 198 T HN 0.323 nan 8.240 nan 0.000 0.497 199 R N 0.001 120.459 120.500 -0.070 0.000 3.516 199 R HA -0.129 4.205 4.340 -0.009 0.000 0.271 199 R C -0.208 176.056 176.300 -0.059 0.000 1.098 199 R CA 0.816 56.887 56.100 -0.049 0.000 0.732 199 R CB -1.518 28.754 30.300 -0.048 0.000 1.152 199 R HN 0.533 nan 8.270 nan 0.000 0.455 200 R N -0.298 120.149 120.500 -0.089 0.000 2.584 200 R HA 0.649 4.983 4.340 -0.009 0.000 0.276 200 R C -1.056 175.153 176.300 -0.151 0.000 1.046 200 R CA 0.010 56.039 56.100 -0.117 0.000 0.906 200 R CB 1.371 31.580 30.300 -0.152 0.000 1.215 200 R HN 0.168 nan 8.270 nan 0.000 0.449 201 A N 3.901 126.625 122.820 -0.159 0.000 2.540 201 A HA 0.094 4.409 4.320 -0.009 0.000 0.239 201 A C 0.870 178.218 177.584 -0.394 0.000 1.061 201 A CA -0.128 51.775 52.037 -0.223 0.000 0.758 201 A CB 0.107 18.893 19.000 -0.356 0.000 0.991 201 A HN 0.851 nan 8.150 nan 0.000 0.502 202 L N 2.088 123.036 121.223 -0.459 0.000 2.017 202 L HA 0.088 4.423 4.340 -0.009 0.000 0.208 202 L C 0.154 176.535 176.870 -0.814 0.000 1.073 202 L CA 1.942 56.332 54.840 -0.751 0.000 0.745 202 L CB -0.327 41.123 42.059 -1.015 0.000 0.894 202 L HN 0.605 nan 8.230 nan 0.000 0.432 203 F N 0.704 120.437 119.950 -0.363 0.000 2.660 203 F HA 0.396 4.918 4.527 -0.007 0.000 0.352 203 F C -2.157 173.275 175.800 -0.613 0.000 1.257 203 F CA -2.660 55.129 58.000 -0.353 0.000 1.200 203 F CB 0.331 39.230 39.000 -0.169 0.000 1.473 203 F HN 0.003 nan 8.300 nan 0.000 0.561 204 P HA 0.174 nan 4.420 nan 0.000 0.225 204 P C 0.665 177.492 177.300 -0.789 0.000 1.813 204 P CA 0.186 62.330 63.100 -1.593 0.000 1.013 204 P CB 0.366 31.159 31.700 -1.512 0.000 1.961 205 G N 2.036 110.625 108.800 -0.352 0.000 2.544 205 G HA2 0.131 4.085 3.960 -0.009 0.000 0.242 205 G HA3 0.131 4.085 3.960 -0.009 0.000 0.242 205 G C 0.416 175.424 174.900 0.181 0.000 1.247 205 G CA -0.351 44.734 45.100 -0.026 0.000 0.840 205 G HN 0.326 nan 8.290 nan 0.000 0.578 206 D N -2.090 118.363 120.400 0.088 0.000 2.440 206 D HA 0.200 4.834 4.640 -0.009 0.000 0.216 206 D C 0.619 176.944 176.300 0.042 0.000 1.150 206 D CA 0.211 54.274 54.000 0.104 0.000 0.832 206 D CB 0.148 40.993 40.800 0.075 0.000 0.992 206 D HN 0.528 nan 8.370 nan 0.000 0.502 207 S N -1.852 113.854 115.700 0.011 0.000 2.627 207 S HA 0.223 4.687 4.470 -0.009 0.000 0.268 207 S C 0.363 174.927 174.600 -0.059 0.000 1.130 207 S CA -0.856 57.328 58.200 -0.027 0.000 0.819 207 S CB 1.082 64.251 63.200 -0.053 0.000 1.100 207 S HN -0.135 nan 8.310 nan 0.000 0.465 208 E N 0.229 120.388 120.200 -0.068 0.000 2.077 208 E HA -0.061 4.283 4.350 -0.009 0.000 0.193 208 E C 1.615 178.103 176.600 -0.188 0.000 0.989 208 E CA 1.324 57.670 56.400 -0.090 0.000 0.800 208 E CB -0.143 29.531 29.700 -0.045 0.000 0.746 208 E HN 0.590 nan 8.360 nan 0.000 0.452 209 I N 1.090 121.510 120.570 -0.249 0.000 2.353 209 I HA -0.229 3.935 4.170 -0.009 0.000 0.248 209 I C 2.018 177.752 176.117 -0.639 0.000 1.119 209 I CA 1.274 62.279 61.300 -0.491 0.000 1.417 209 I CB 0.038 37.744 38.000 -0.490 0.000 1.078 209 I HN 0.036 nan 8.210 nan 0.000 0.421 210 D N 0.162 120.339 120.400 -0.372 0.000 2.117 210 D HA -0.304 4.330 4.640 -0.009 0.000 0.197 210 D C 2.128 178.304 176.300 -0.207 0.000 0.987 210 D CA 1.326 55.179 54.000 -0.246 0.000 0.829 210 D CB 0.057 40.781 40.800 -0.127 0.000 0.961 210 D HN 0.212 nan 8.370 nan 0.000 0.460 211 Q N 0.116 119.806 119.800 -0.183 0.000 2.045 211 Q HA -0.146 4.189 4.340 -0.009 0.000 0.206 211 Q C 2.227 178.050 176.000 -0.296 0.000 0.991 211 Q CA 1.519 57.219 55.803 -0.170 0.000 0.851 211 Q CB -0.558 28.124 28.738 -0.093 0.000 0.911 211 Q HN 0.429 nan 8.270 nan 0.000 0.418 212 L N -0.797 120.184 121.223 -0.402 0.000 2.012 212 L HA -0.183 4.151 4.340 -0.009 0.000 0.210 212 L C 2.155 178.562 176.870 -0.772 0.000 1.073 212 L CA 1.018 55.449 54.840 -0.681 0.000 0.748 212 L CB -0.440 41.151 42.059 -0.780 0.000 0.891 212 L HN 0.289 nan 8.230 nan 0.000 0.431 213 F N 0.267 119.806 119.950 -0.684 0.000 2.171 213 F HA -0.165 4.356 4.527 -0.009 0.000 0.300 213 F C 2.704 178.199 175.800 -0.509 0.000 1.090 213 F CA 1.011 58.699 58.000 -0.519 0.000 1.293 213 F CB -0.986 37.857 39.000 -0.262 0.000 1.013 213 F HN 0.029 nan 8.300 nan 0.000 0.486 214 R N 0.192 120.573 120.500 -0.198 0.000 2.091 214 R HA -0.173 4.161 4.340 -0.009 0.000 0.238 214 R C 2.270 178.460 176.300 -0.183 0.000 1.136 214 R CA 1.713 57.717 56.100 -0.160 0.000 0.959 214 R CB -0.652 29.608 30.300 -0.066 0.000 0.856 214 R HN 0.281 nan 8.270 nan 0.000 0.437 215 I N 0.056 120.369 120.570 -0.429 0.000 2.142 215 I HA -0.275 3.889 4.170 -0.009 0.000 0.240 215 I C 1.990 178.186 176.117 0.132 0.000 1.078 215 I CA 1.158 62.148 61.300 -0.516 0.000 1.343 215 I CB -0.356 37.383 38.000 -0.435 0.000 1.046 215 I HN 0.026 nan 8.210 nan 0.000 0.405 216 F N 1.448 121.392 119.950 -0.010 0.000 2.126 216 F HA -0.180 4.340 4.527 -0.011 0.000 0.299 216 F C 2.705 178.496 175.800 -0.016 0.000 1.096 216 F CA 1.310 59.380 58.000 0.115 0.000 1.255 216 F CB -1.267 37.842 39.000 0.182 0.000 0.997 216 F HN 0.032 nan 8.300 nan 0.000 0.479 217 R N -0.768 119.569 120.500 -0.271 0.000 2.152 217 R HA -0.105 4.229 4.340 -0.009 0.000 0.232 217 R C 1.969 178.210 176.300 -0.098 0.000 1.117 217 R CA 1.769 57.536 56.100 -0.556 0.000 0.981 217 R CB -0.574 29.235 30.300 -0.818 0.000 0.870 217 R HN 0.257 nan 8.270 nan 0.000 0.451 218 T N 0.446 115.043 114.554 0.072 0.000 2.953 218 T HA 0.114 4.459 4.350 -0.009 0.000 0.247 218 T C 1.600 176.454 174.700 0.256 0.000 1.029 218 T CA 0.611 62.817 62.100 0.177 0.000 1.144 218 T CB 0.208 69.272 68.868 0.326 0.000 0.870 218 T HN 0.099 nan 8.240 nan 0.000 0.446 219 L N 0.511 121.923 121.223 0.316 0.000 2.640 219 L HA 0.423 4.757 4.340 -0.009 0.000 0.230 219 L C 1.048 178.136 176.870 0.364 0.000 1.123 219 L CA -0.313 54.723 54.840 0.326 0.000 0.900 219 L CB -0.239 41.971 42.059 0.252 0.000 1.146 219 L HN 0.412 nan 8.230 nan 0.000 0.484 220 G N 0.404 109.411 108.800 0.345 0.000 2.785 220 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.686 220 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.686 220 G C -0.259 174.773 174.900 0.221 0.000 1.155 220 G CA -0.856 44.416 45.100 0.286 0.000 0.760 220 G HN -0.065 nan 8.290 nan 0.000 0.624 221 T N 5.074 119.670 114.554 0.071 0.000 2.817 221 T HA 0.444 4.788 4.350 -0.009 0.000 0.295 221 T C -1.223 173.254 174.700 -0.370 0.000 0.958 221 T CA 0.282 62.175 62.100 -0.345 0.000 1.157 221 T CB 0.939 69.685 68.868 -0.203 0.000 0.898 221 T HN 0.635 nan 8.240 nan 0.000 0.536 222 P HA 0.285 nan 4.420 nan 0.000 0.271 222 P C -0.842 176.311 177.300 -0.244 0.000 1.218 222 P CA -0.376 62.407 63.100 -0.528 0.000 0.780 222 P CB 0.796 32.025 31.700 -0.784 0.000 0.901 223 D N -0.264 120.058 120.400 -0.130 0.000 2.732 223 D HA 0.167 4.802 4.640 -0.009 0.000 0.292 223 D C 0.818 177.067 176.300 -0.086 0.000 1.135 223 D CA -0.585 53.344 54.000 -0.118 0.000 1.071 223 D CB 0.167 40.925 40.800 -0.070 0.000 1.457 223 D HN 0.112 nan 8.370 nan 0.000 0.547 224 E N -0.461 119.674 120.200 -0.107 0.000 2.204 224 E HA -0.060 4.285 4.350 -0.009 0.000 0.195 224 E C 1.999 178.609 176.600 0.015 0.000 0.990 224 E CA 0.632 56.988 56.400 -0.074 0.000 0.821 224 E CB -0.121 29.522 29.700 -0.095 0.000 0.750 224 E HN 0.340 nan 8.360 nan 0.000 0.477 225 V N 1.343 121.270 119.914 0.022 0.000 2.270 225 V HA -0.216 3.898 4.120 -0.009 0.000 0.245 225 V C 2.688 178.847 176.094 0.109 0.000 1.043 225 V CA 1.856 64.188 62.300 0.054 0.000 1.014 225 V CB -0.765 31.079 31.823 0.034 0.000 0.645 225 V HN 0.234 nan 8.190 nan 0.000 0.447 226 V N -3.984 116.004 119.914 0.124 0.000 2.667 226 V HA -0.059 4.056 4.120 -0.009 0.000 0.252 226 V C 0.888 177.192 176.094 0.350 0.000 1.065 226 V CA 1.023 63.439 62.300 0.195 0.000 1.083 226 V CB -0.242 31.675 31.823 0.157 0.000 0.692 226 V HN 0.618 nan 8.190 nan 0.000 0.468 227 W N 2.129 123.464 121.300 0.057 0.000 2.258 227 W HA 0.592 5.248 4.660 -0.006 0.000 0.287 227 W C -3.336 173.188 176.519 0.009 0.000 1.024 227 W CA -3.433 53.956 57.345 0.074 0.000 1.377 227 W CB 0.649 30.144 29.460 0.059 0.000 1.351 227 W HN 0.101 nan 8.180 nan 0.000 0.334 228 P HA 0.190 nan 4.420 nan 0.000 0.260 228 P C 0.917 178.236 177.300 0.032 0.000 1.185 228 P CA 2.695 65.864 63.100 0.115 0.000 0.763 228 P CB 0.588 32.364 31.700 0.127 0.000 0.776 229 G N 1.891 110.612 108.800 -0.131 0.000 2.234 229 G HA2 -0.329 3.625 3.960 -0.009 0.000 0.235 229 G HA3 -0.329 3.625 3.960 -0.009 0.000 0.235 229 G C 0.980 175.592 174.900 -0.480 0.000 0.997 229 G CA 0.202 45.166 45.100 -0.226 0.000 0.623 229 G HN 0.385 nan 8.290 nan 0.000 0.514 230 V N 0.403 119.841 119.914 -0.794 0.000 2.317 230 V HA -0.187 3.927 4.120 -0.009 0.000 0.251 230 V C 3.012 178.581 176.094 -0.874 0.000 1.065 230 V CA 3.348 65.025 62.300 -1.039 0.000 1.049 230 V CB -1.961 29.271 31.823 -0.985 0.000 0.651 230 V HN 1.162 nan 8.190 nan 0.000 0.450 231 T N -3.119 110.886 114.554 -0.914 0.000 3.113 231 T HA -0.004 4.341 4.350 -0.009 0.000 0.263 231 T C 1.557 175.956 174.700 -0.502 0.000 1.143 231 T CA 1.270 62.672 62.100 -1.164 0.000 1.090 231 T CB -0.210 68.158 68.868 -0.834 0.000 0.922 231 T HN 0.446 nan 8.240 nan 0.000 0.521 232 S N 0.650 116.141 115.700 -0.347 0.000 2.557 232 S HA 0.426 4.891 4.470 -0.009 0.000 0.223 232 S C 0.543 175.063 174.600 -0.132 0.000 0.969 232 S CA -0.426 57.666 58.200 -0.181 0.000 0.927 232 S CB -0.210 62.904 63.200 -0.144 0.000 0.806 232 S HN 0.520 nan 8.310 nan 0.000 0.489 233 M N 1.955 121.463 119.600 -0.154 0.000 2.233 233 M HA 0.201 4.675 4.480 -0.009 0.000 0.350 233 M C -1.724 174.572 176.300 -0.007 0.000 1.176 233 M CA -1.951 53.298 55.300 -0.084 0.000 1.150 233 M CB 0.205 32.735 32.600 -0.115 0.000 1.530 233 M HN -0.153 nan 8.290 nan 0.000 0.459 234 P HA -0.176 nan 4.420 nan 0.000 0.216 234 P C 0.167 177.476 177.300 0.014 0.000 1.154 234 P CA 1.473 64.562 63.100 -0.018 0.000 0.865 234 P CB 0.161 31.833 31.700 -0.048 0.000 0.789 235 D N -3.069 117.364 120.400 0.055 0.000 2.388 235 D HA 0.039 4.673 4.640 -0.009 0.000 0.221 235 D C 0.136 176.550 176.300 0.189 0.000 1.133 235 D CA -0.292 53.766 54.000 0.097 0.000 0.831 235 D CB -0.494 40.368 40.800 0.104 0.000 0.962 235 D HN 0.234 nan 8.370 nan 0.000 0.502 236 Y N 1.999 122.315 120.300 0.027 0.000 2.411 236 Y HA 0.127 4.670 4.550 -0.012 0.000 0.333 236 Y C 0.061 175.768 175.900 -0.321 0.000 1.186 236 Y CA 0.144 58.231 58.100 -0.020 0.000 1.381 236 Y CB 0.547 38.960 38.460 -0.079 0.000 1.273 236 Y HN -0.353 nan 8.280 nan 0.000 0.546 237 K N 7.543 126.945 120.400 -1.664 0.000 2.397 237 K HA 0.256 4.570 4.320 -0.009 0.000 0.253 237 K C -2.225 173.475 176.600 -1.499 0.000 0.932 237 K CA -1.896 53.590 56.287 -1.335 0.000 0.795 237 K CB 2.014 33.879 32.500 -1.058 0.000 1.159 237 K HN 0.367 nan 8.250 nan 0.000 0.424 238 P HA -0.219 nan 4.420 nan 0.000 0.219 238 P C 1.112 178.234 177.300 -0.296 0.000 1.146 238 P CA 1.253 64.171 63.100 -0.303 0.000 0.808 238 P CB 0.202 31.840 31.700 -0.103 0.000 0.779 239 S N -1.597 113.907 115.700 -0.327 0.000 2.481 239 S HA -0.086 4.378 4.470 -0.009 0.000 0.231 239 S C 0.775 175.324 174.600 -0.084 0.000 0.996 239 S CA -0.084 58.008 58.200 -0.180 0.000 0.942 239 S CB -1.625 61.504 63.200 -0.117 0.000 0.768 239 S HN 0.045 nan 8.310 nan 0.000 0.520 240 F N 3.158 123.018 119.950 -0.150 0.000 2.604 240 F HA 0.093 4.615 4.527 -0.009 0.000 0.390 240 F C -1.811 173.802 175.800 -0.311 0.000 1.053 240 F CA -1.816 56.104 58.000 -0.133 0.000 1.256 240 F CB -0.333 38.659 39.000 -0.013 0.000 0.996 240 F HN 0.120 nan 8.300 nan 0.000 0.564 241 P HA 0.032 nan 4.420 nan 0.000 0.270 241 P C -1.103 175.768 177.300 -0.714 0.000 1.223 241 P CA -0.217 62.425 63.100 -0.762 0.000 0.785 241 P CB 0.609 31.391 31.700 -1.530 0.000 0.923 242 K N 1.911 121.963 120.400 -0.580 0.000 2.356 242 K HA 0.243 4.558 4.320 -0.009 0.000 0.243 242 K C -0.807 175.631 176.600 -0.270 0.000 1.072 242 K CA -0.068 56.034 56.287 -0.309 0.000 1.014 242 K CB 0.040 32.434 32.500 -0.178 0.000 1.523 242 K HN 0.422 nan 8.250 nan 0.000 0.455 243 W N 1.646 122.924 121.300 -0.036 0.000 2.313 243 W HA 0.470 5.123 4.660 -0.011 0.000 0.328 243 W C 0.485 177.012 176.519 0.013 0.000 1.197 243 W CA -1.223 56.121 57.345 -0.001 0.000 1.235 243 W CB 1.072 30.551 29.460 0.031 0.000 1.158 243 W HN 0.386 nan 8.180 nan 0.000 0.578 244 A N 3.404 126.379 122.820 0.259 0.000 2.316 244 A HA 0.411 4.725 4.320 -0.009 0.000 0.284 244 A C 0.300 177.994 177.584 0.184 0.000 1.115 244 A CA -0.671 51.466 52.037 0.167 0.000 0.812 244 A CB 0.388 19.456 19.000 0.113 0.000 1.064 244 A HN 0.688 nan 8.150 nan 0.000 0.489 245 R N 1.498 122.088 120.500 0.150 0.000 2.538 245 R HA 0.046 4.380 4.340 -0.009 0.000 0.282 245 R C -0.307 176.070 176.300 0.129 0.000 1.009 245 R CA 0.449 56.639 56.100 0.149 0.000 1.063 245 R CB 0.200 30.563 30.300 0.105 0.000 0.945 245 R HN 0.812 nan 8.270 nan 0.000 0.414 246 Q N 2.565 122.457 119.800 0.154 0.000 2.259 246 Q HA 0.088 4.422 4.340 -0.009 0.000 0.249 246 Q C -0.918 175.192 176.000 0.183 0.000 0.914 246 Q CA -0.546 55.339 55.803 0.137 0.000 0.904 246 Q CB 1.260 30.063 28.738 0.108 0.000 1.213 246 Q HN 0.552 nan 8.270 nan 0.000 0.428 247 D N 1.190 121.669 120.400 0.131 0.000 2.390 247 D HA 0.013 4.647 4.640 -0.009 0.000 0.249 247 D C 0.071 176.510 176.300 0.232 0.000 1.144 247 D CA 0.063 54.144 54.000 0.135 0.000 0.880 247 D CB 0.445 41.286 40.800 0.068 0.000 1.182 247 D HN 0.392 nan 8.370 nan 0.000 0.451 248 F N 0.875 120.792 119.950 -0.054 0.000 2.604 248 F HA -0.084 4.437 4.527 -0.010 0.000 0.298 248 F C 2.350 178.094 175.800 -0.093 0.000 1.131 248 F CA 0.433 58.379 58.000 -0.089 0.000 1.457 248 F CB -0.477 38.460 39.000 -0.105 0.000 1.095 248 F HN 0.244 nan 8.300 nan 0.000 0.574 249 S N -0.230 115.537 115.700 0.112 0.000 2.419 249 S HA -0.150 4.314 4.470 -0.009 0.000 0.233 249 S C 1.963 176.553 174.600 -0.017 0.000 1.016 249 S CA 1.086 59.303 58.200 0.029 0.000 0.974 249 S CB -0.079 63.137 63.200 0.028 0.000 0.786 249 S HN 0.398 nan 8.310 nan 0.000 0.492 250 K N 0.388 120.778 120.400 -0.016 0.000 2.308 250 K HA 0.214 4.528 4.320 -0.009 0.000 0.197 250 K C 1.906 178.441 176.600 -0.109 0.000 1.049 250 K CA 0.420 56.678 56.287 -0.049 0.000 0.991 250 K CB -0.277 32.209 32.500 -0.022 0.000 0.836 250 K HN 0.241 nan 8.250 nan 0.000 0.500 251 V N 2.139 121.959 119.914 -0.158 0.000 2.307 251 V HA -0.109 4.005 4.120 -0.009 0.000 0.245 251 V C 1.474 177.352 176.094 -0.361 0.000 1.045 251 V CA 1.245 63.363 62.300 -0.303 0.000 1.024 251 V CB -0.213 31.307 31.823 -0.504 0.000 0.651 251 V HN 0.160 nan 8.190 nan 0.000 0.449 252 V N -3.199 116.501 119.914 -0.358 0.000 2.384 252 V HA 0.417 4.532 4.120 -0.009 0.000 0.257 252 V C -1.976 173.993 176.094 -0.209 0.000 0.969 252 V CA -1.475 60.622 62.300 -0.338 0.000 0.910 252 V CB 0.474 32.008 31.823 -0.483 0.000 1.150 252 V HN 0.209 nan 8.190 nan 0.000 0.481 253 P HA -0.023 nan 4.420 nan 0.000 0.216 253 P C -1.224 176.031 177.300 -0.075 0.000 1.153 253 P CA 1.819 64.863 63.100 -0.094 0.000 0.858 253 P CB -0.892 30.759 31.700 -0.080 0.000 0.789 254 P HA -0.045 nan 4.420 nan 0.000 0.228 254 P C 0.140 177.423 177.300 -0.028 0.000 1.151 254 P CA 0.649 63.721 63.100 -0.047 0.000 0.770 254 P CB -0.129 31.543 31.700 -0.047 0.000 0.786 255 L N 1.222 122.405 121.223 -0.066 0.000 2.350 255 L HA 0.166 4.501 4.340 -0.009 0.000 0.275 255 L C 0.798 177.671 176.870 0.005 0.000 1.099 255 L CA -0.391 54.422 54.840 -0.046 0.000 0.808 255 L CB 0.202 42.154 42.059 -0.178 0.000 1.149 255 L HN -0.029 nan 8.230 nan 0.000 0.442 256 D N 2.414 122.853 120.400 0.066 0.000 2.425 256 D HA 0.001 4.635 4.640 -0.009 0.000 0.274 256 D C 0.590 176.933 176.300 0.072 0.000 1.242 256 D CA -0.346 53.700 54.000 0.077 0.000 1.060 256 D CB 0.323 41.194 40.800 0.117 0.000 1.112 256 D HN 0.545 nan 8.370 nan 0.000 0.561 257 E N -0.550 119.699 120.200 0.082 0.000 2.107 257 E HA -0.146 4.198 4.350 -0.009 0.000 0.191 257 E C 1.108 177.775 176.600 0.111 0.000 0.982 257 E CA 0.747 57.193 56.400 0.076 0.000 0.809 257 E CB 0.053 29.791 29.700 0.064 0.000 0.756 257 E HN 0.306 nan 8.360 nan 0.000 0.459 258 D N -0.248 120.254 120.400 0.170 0.000 2.097 258 D HA -0.104 4.530 4.640 -0.009 0.000 0.197 258 D C 1.825 178.218 176.300 0.154 0.000 0.984 258 D CA 1.367 55.537 54.000 0.284 0.000 0.826 258 D CB -0.697 40.327 40.800 0.374 0.000 0.973 258 D HN 0.313 nan 8.370 nan 0.000 0.460 259 G N 0.857 109.664 108.800 0.012 0.000 2.459 259 G HA2 -0.293 3.661 3.960 -0.009 0.000 0.217 259 G HA3 -0.293 3.661 3.960 -0.009 0.000 0.217 259 G C 1.713 176.480 174.900 -0.222 0.000 1.183 259 G CA 0.543 45.397 45.100 -0.410 0.000 0.776 259 G HN 0.206 nan 8.290 nan 0.000 0.552 260 R N 0.200 120.657 120.500 -0.072 0.000 2.091 260 R HA -0.103 4.231 4.340 -0.009 0.000 0.238 260 R C 2.987 179.325 176.300 0.063 0.000 1.136 260 R CA 1.597 57.731 56.100 0.057 0.000 0.959 260 R CB -0.458 29.901 30.300 0.098 0.000 0.856 260 R HN 0.470 nan 8.270 nan 0.000 0.437 261 S N 0.819 116.544 115.700 0.042 0.000 2.355 261 S HA -0.126 4.338 4.470 -0.009 0.000 0.222 261 S C 1.959 176.558 174.600 -0.003 0.000 1.031 261 S CA 0.942 59.186 58.200 0.072 0.000 0.993 261 S CB -0.204 63.124 63.200 0.213 0.000 0.859 261 S HN 0.225 nan 8.310 nan 0.000 0.453 262 L N 1.575 122.644 121.223 -0.256 0.000 1.970 262 L HA 0.019 4.353 4.340 -0.009 0.000 0.212 262 L C 2.318 179.130 176.870 -0.097 0.000 1.071 262 L CA 2.160 56.704 54.840 -0.493 0.000 0.751 262 L CB -1.285 40.306 42.059 -0.781 0.000 0.889 262 L HN 0.500 nan 8.230 nan 0.000 0.432 263 L N -0.458 120.779 121.223 0.024 0.000 2.042 263 L HA -0.209 4.125 4.340 -0.009 0.000 0.210 263 L C 2.787 179.741 176.870 0.139 0.000 1.076 263 L CA 2.268 57.163 54.840 0.091 0.000 0.749 263 L CB -1.000 40.971 42.059 -0.147 0.000 0.893 263 L HN 0.639 nan 8.230 nan 0.000 0.432 264 S N -1.347 114.440 115.700 0.145 0.000 2.382 264 S HA -0.262 4.202 4.470 -0.009 0.000 0.228 264 S C 1.873 176.470 174.600 -0.004 0.000 1.027 264 S CA 1.407 59.590 58.200 -0.029 0.000 0.991 264 S CB -0.612 62.381 63.200 -0.344 0.000 0.823 264 S HN 0.728 nan 8.310 nan 0.000 0.469 265 Q N -0.015 119.807 119.800 0.036 0.000 2.245 265 Q HA 0.189 4.523 4.340 -0.009 0.000 0.201 265 Q C 2.119 178.180 176.000 0.101 0.000 0.955 265 Q CA 1.096 56.955 55.803 0.094 0.000 0.870 265 Q CB -0.256 28.543 28.738 0.102 0.000 0.945 265 Q HN 0.631 nan 8.270 nan 0.000 0.461 266 M N -0.173 119.464 119.600 0.062 0.000 2.492 266 M HA -0.027 4.447 4.480 -0.009 0.000 0.262 266 M C 1.065 177.375 176.300 0.016 0.000 1.090 266 M CA 0.993 56.326 55.300 0.056 0.000 1.110 266 M CB 0.425 33.051 32.600 0.042 0.000 1.407 266 M HN 0.137 nan 8.290 nan 0.000 0.470 267 L N -1.704 119.501 121.223 -0.030 0.000 3.014 267 L HA 0.200 4.535 4.340 -0.009 0.000 0.263 267 L C 0.303 177.211 176.870 0.062 0.000 1.207 267 L CA -0.422 54.302 54.840 -0.193 0.000 1.017 267 L CB -0.355 41.490 42.059 -0.356 0.000 1.360 267 L HN 0.172 nan 8.230 nan 0.000 0.560 268 H N -1.034 118.055 119.070 0.031 0.000 3.064 268 H HA -0.114 4.436 4.556 -0.010 0.000 0.329 268 H C 0.850 176.176 175.328 -0.003 0.000 1.020 268 H CA 0.754 56.810 56.048 0.014 0.000 1.402 268 H CB 0.569 30.341 29.762 0.018 0.000 1.379 268 H HN 0.080 nan 8.280 nan 0.000 0.594 269 Y N 1.447 121.813 120.300 0.110 0.000 2.145 269 Y HA -0.193 4.352 4.550 -0.009 0.000 0.286 269 Y C 1.370 176.779 175.900 -0.817 0.000 1.145 269 Y CA 1.203 59.166 58.100 -0.228 0.000 1.148 269 Y CB 0.211 38.634 38.460 -0.062 0.000 0.981 269 Y HN 0.657 nan 8.280 nan 0.000 0.507 270 D N 0.273 120.590 120.400 -0.139 0.000 2.338 270 D HA 0.047 4.682 4.640 -0.009 0.000 0.255 270 D C -2.023 174.096 176.300 -0.303 0.000 1.237 270 D CA -2.161 51.554 54.000 -0.476 0.000 0.883 270 D CB 1.261 42.025 40.800 -0.061 0.000 1.087 270 D HN 0.028 nan 8.370 nan 0.000 0.485 271 P HA -0.101 nan 4.420 nan 0.000 0.219 271 P C 0.755 178.008 177.300 -0.078 0.000 1.146 271 P CA 0.745 63.781 63.100 -0.107 0.000 0.808 271 P CB 0.323 32.010 31.700 -0.022 0.000 0.779 272 N N -0.767 117.889 118.700 -0.074 0.000 2.396 272 N HA -0.074 4.660 4.740 -0.009 0.000 0.180 272 N C 1.260 176.694 175.510 -0.127 0.000 1.028 272 N CA 0.965 53.978 53.050 -0.061 0.000 0.893 272 N CB -0.195 38.285 38.487 -0.010 0.000 0.967 272 N HN 0.178 nan 8.380 nan 0.000 0.440 273 K N 0.399 120.634 120.400 -0.276 0.000 2.354 273 K HA 0.107 4.421 4.320 -0.009 0.000 0.194 273 K C 0.665 177.046 176.600 -0.366 0.000 1.038 273 K CA -0.176 55.850 56.287 -0.434 0.000 1.052 273 K CB 0.707 32.646 32.500 -0.935 0.000 0.861 273 K HN 0.122 nan 8.250 nan 0.000 0.535 274 R N 1.701 122.067 120.500 -0.223 0.000 2.570 274 R HA 0.116 4.450 4.340 -0.009 0.000 0.277 274 R C 0.134 176.445 176.300 0.018 0.000 1.039 274 R CA -0.080 56.010 56.100 -0.016 0.000 1.065 274 R CB 0.216 30.558 30.300 0.069 0.000 0.964 274 R HN 0.043 nan 8.270 nan 0.000 0.428 275 I N 3.192 123.803 120.570 0.068 0.000 2.813 275 I HA -0.085 4.080 4.170 -0.009 0.000 0.287 275 I C 0.389 176.563 176.117 0.095 0.000 1.196 275 I CA 0.490 61.840 61.300 0.084 0.000 1.421 275 I CB 0.786 38.853 38.000 0.110 0.000 1.365 275 I HN 0.841 nan 8.210 nan 0.000 0.591 276 S N 5.685 121.444 115.700 0.099 0.000 2.614 276 S HA 0.357 4.822 4.470 -0.009 0.000 0.265 276 S C 1.043 175.723 174.600 0.133 0.000 1.303 276 S CA -0.177 58.096 58.200 0.122 0.000 1.000 276 S CB 1.614 64.882 63.200 0.113 0.000 0.935 276 S HN 0.796 nan 8.310 nan 0.000 0.551 277 A N 1.298 124.212 122.820 0.157 0.000 1.902 277 A HA -0.076 4.239 4.320 -0.009 0.000 0.217 277 A C 2.196 179.813 177.584 0.056 0.000 1.181 277 A CA 1.623 53.712 52.037 0.087 0.000 0.623 277 A CB -0.859 18.166 19.000 0.041 0.000 0.818 277 A HN 0.911 nan 8.150 nan 0.000 0.443 278 K N -0.448 120.001 120.400 0.082 0.000 2.057 278 K HA -0.078 4.236 4.320 -0.009 0.000 0.207 278 K C 2.181 178.838 176.600 0.096 0.000 1.049 278 K CA 1.162 57.491 56.287 0.071 0.000 0.931 278 K CB -0.275 32.276 32.500 0.085 0.000 0.714 278 K HN 0.391 nan 8.250 nan 0.000 0.440 279 A N 0.931 123.821 122.820 0.116 0.000 1.930 279 A HA -0.033 4.282 4.320 -0.009 0.000 0.217 279 A C 2.252 179.954 177.584 0.198 0.000 1.175 279 A CA 1.576 53.697 52.037 0.141 0.000 0.627 279 A CB -0.554 18.521 19.000 0.126 0.000 0.815 279 A HN 0.434 nan 8.150 nan 0.000 0.443 280 A N -0.054 122.882 122.820 0.193 0.000 1.978 280 A HA -0.099 4.216 4.320 -0.009 0.000 0.220 280 A C 2.080 179.906 177.584 0.404 0.000 1.170 280 A CA 1.532 53.731 52.037 0.270 0.000 0.636 280 A CB -0.605 18.512 19.000 0.196 0.000 0.810 280 A HN 0.489 nan 8.150 nan 0.000 0.448 281 L N -1.252 120.100 121.223 0.215 0.000 2.201 281 L HA -0.133 4.202 4.340 -0.009 0.000 0.212 281 L C 2.666 179.760 176.870 0.373 0.000 1.105 281 L CA 0.886 55.815 54.840 0.149 0.000 0.775 281 L CB -0.270 41.735 42.059 -0.091 0.000 0.913 281 L HN 0.435 nan 8.230 nan 0.000 0.440 282 A N -2.455 120.554 122.820 0.315 0.000 2.275 282 A HA -0.023 4.291 4.320 -0.009 0.000 0.212 282 A C 0.893 178.654 177.584 0.294 0.000 1.201 282 A CA -0.183 52.014 52.037 0.267 0.000 0.843 282 A CB -0.522 18.582 19.000 0.174 0.000 0.873 282 A HN 0.283 nan 8.150 nan 0.000 0.492 283 H N 0.685 119.944 119.070 0.314 0.000 2.815 283 H HA 0.079 4.629 4.556 -0.009 0.000 0.350 283 H C -1.727 173.727 175.328 0.210 0.000 1.080 283 H CA -1.016 55.175 56.048 0.238 0.000 1.433 283 H CB 1.150 31.047 29.762 0.225 0.000 1.432 283 H HN 0.008 nan 8.280 nan 0.000 0.592 284 P HA -0.190 nan 4.420 nan 0.000 0.218 284 P C 1.377 178.777 177.300 0.165 0.000 1.146 284 P CA 0.888 64.004 63.100 0.027 0.000 0.813 284 P CB -0.195 31.448 31.700 -0.095 0.000 0.778 285 F N -0.444 119.605 119.950 0.164 0.000 2.192 285 F HA -0.146 4.376 4.527 -0.009 0.000 0.301 285 F C 1.326 176.977 175.800 -0.250 0.000 1.079 285 F CA 1.408 59.331 58.000 -0.127 0.000 1.303 285 F CB -0.769 37.983 39.000 -0.414 0.000 1.024 285 F HN -0.137 nan 8.300 nan 0.000 0.494 286 F N -0.313 119.705 119.950 0.113 0.000 2.668 286 F HA 0.162 4.683 4.527 -0.010 0.000 0.297 286 F C 1.898 177.644 175.800 -0.090 0.000 1.124 286 F CA -0.288 57.675 58.000 -0.060 0.000 1.353 286 F CB -0.426 38.668 39.000 0.158 0.000 0.992 286 F HN -0.051 nan 8.300 nan 0.000 0.524 287 Q N 0.731 120.566 119.800 0.058 0.000 2.050 287 Q HA -0.179 4.155 4.340 -0.009 0.000 0.202 287 Q C 0.937 176.916 176.000 -0.035 0.000 0.980 287 Q CA 1.443 57.258 55.803 0.021 0.000 0.840 287 Q CB -0.129 28.614 28.738 0.008 0.000 0.898 287 Q HN 0.427 nan 8.270 nan 0.000 0.424 288 D N -0.491 119.863 120.400 -0.076 0.000 3.038 288 D HA 0.028 4.662 4.640 -0.009 0.000 0.243 288 D C 0.670 176.885 176.300 -0.143 0.000 1.245 288 D CA 0.096 54.037 54.000 -0.098 0.000 0.871 288 D CB 0.616 41.356 40.800 -0.100 0.000 1.089 288 D HN -0.007 nan 8.370 nan 0.000 0.464 289 V N -1.432 118.378 119.914 -0.173 0.000 3.417 289 V HA 0.115 4.230 4.120 -0.009 0.000 0.196 289 V C 0.412 176.301 176.094 -0.341 0.000 1.508 289 V CA 0.518 62.623 62.300 -0.326 0.000 1.178 289 V CB 1.011 32.519 31.823 -0.525 0.000 1.135 289 V HN 0.433 nan 8.190 nan 0.000 0.526 290 T N 0.134 114.553 114.554 -0.225 0.000 2.865 290 T HA 0.619 4.963 4.350 -0.009 0.000 0.294 290 T C -1.782 172.928 174.700 0.016 0.000 1.119 290 T CA -0.433 61.607 62.100 -0.099 0.000 1.007 290 T CB 2.149 71.005 68.868 -0.020 0.000 1.225 290 T HN 0.203 nan 8.240 nan 0.000 0.515 291 K N 2.016 122.449 120.400 0.055 0.000 2.469 291 K HA 0.555 4.870 4.320 -0.009 0.000 0.254 291 K C -2.478 174.173 176.600 0.086 0.000 0.939 291 K CA -1.775 54.549 56.287 0.061 0.000 0.812 291 K CB 1.741 34.263 32.500 0.037 0.000 1.301 291 K HN 0.489 nan 8.250 nan 0.000 0.433 292 P HA 0.033 nan 4.420 nan 0.000 0.269 292 P C -0.356 176.993 177.300 0.082 0.000 1.209 292 P CA -0.527 62.627 63.100 0.090 0.000 0.776 292 P CB 0.522 32.268 31.700 0.077 0.000 0.876 293 V N -0.106 119.863 119.914 0.091 0.000 2.686 293 V HA 0.378 4.492 4.120 -0.009 0.000 0.295 293 V C -2.193 173.956 176.094 0.091 0.000 1.057 293 V CA -2.086 60.262 62.300 0.080 0.000 1.012 293 V CB -0.541 31.327 31.823 0.076 0.000 1.006 293 V HN 0.402 nan 8.190 nan 0.000 0.477 294 P HA 0.002 nan 4.420 nan 0.000 0.261 294 P C -0.620 176.748 177.300 0.113 0.000 1.158 294 P CA 0.686 63.838 63.100 0.087 0.000 0.758 294 P CB -0.148 31.587 31.700 0.057 0.000 0.763 295 H N 2.953 122.040 119.070 0.029 0.000 2.723 295 H HA 0.333 4.883 4.556 -0.010 0.000 0.294 295 H C -0.564 174.778 175.328 0.024 0.000 1.079 295 H CA -0.599 55.467 56.048 0.028 0.000 1.411 295 H CB 0.153 29.932 29.762 0.029 0.000 1.439 295 H HN 0.190 nan 8.280 nan 0.000 0.474 296 L N 7.080 128.141 121.223 -0.271 0.000 2.295 296 L HA 0.230 4.565 4.340 -0.009 0.000 0.288 296 L C 0.453 177.118 176.870 -0.342 0.000 1.079 296 L CA -0.019 54.692 54.840 -0.214 0.000 0.830 296 L CB -0.462 41.523 42.059 -0.124 0.000 1.200 296 L HN 0.978 nan 8.230 nan 0.000 0.438 297 R N 0.000 120.393 120.500 -0.178 0.000 2.786 297 R HA 0.000 4.334 4.340 -0.009 0.000 0.208 297 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 297 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535