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 1jk7_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLNIDSIIQR LLEVRGSKPG KNVQLQENEI RGLCLKSREI FLSQPILLEL DATA SEQUENCE EAPLKICGDI HGQYYDLLRL FEYGGFPPES NYLFLGDYVD RGKQSLETIC DATA SEQUENCE LLLAYKIKYP ENFFLLRGNH ECASINRIYG FYDECKRRYN IKLWKTFTDC DATA SEQUENCE FNCLPIAAIV DEKIFCCHGG LSPDLQSMEQ IRRIMRPTDV PDQGLLCDLL DATA SEQUENCE WSDPDKDVLG WGENDRGVSF TFGAEVVAKF LHKHDLDLIC RAHQVVEDGY DATA SEQUENCE EFFAKRQLVT LFSAPNYCGE FDNAGAMMSV DETLMCSFQI LKPA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.562 176.600 -0.063 0.000 0.988 6 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 6 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 7 L N 3.653 124.832 121.223 -0.074 0.000 2.331 7 L HA 0.378 4.718 4.340 -0.001 0.000 0.278 7 L C -0.516 176.303 176.870 -0.085 0.000 1.106 7 L CA 0.033 54.823 54.840 -0.083 0.000 0.824 7 L CB 1.095 43.095 42.059 -0.099 0.000 1.142 7 L HN 0.275 nan 8.230 nan 0.000 0.443 8 N N 5.743 124.395 118.700 -0.080 0.000 2.868 8 N HA 0.049 4.789 4.740 -0.001 0.000 0.252 8 N C 0.950 176.402 175.510 -0.097 0.000 1.130 8 N CA -0.248 52.755 53.050 -0.079 0.000 1.026 8 N CB 0.263 38.711 38.487 -0.064 0.000 1.335 8 N HN 0.586 nan 8.380 nan 0.000 0.516 9 I N 1.177 121.677 120.570 -0.117 0.000 2.226 9 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 9 I C 1.356 177.386 176.117 -0.146 0.000 1.100 9 I CA 1.052 62.264 61.300 -0.148 0.000 1.374 9 I CB -0.528 37.365 38.000 -0.179 0.000 1.057 9 I HN 0.398 nan 8.210 nan 0.000 0.413 10 D N 0.101 120.429 120.400 -0.120 0.000 2.178 10 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 10 D C 2.314 178.563 176.300 -0.086 0.000 0.980 10 D CA 1.363 55.302 54.000 -0.100 0.000 0.842 10 D CB 0.026 40.781 40.800 -0.076 0.000 0.948 10 D HN 0.239 nan 8.370 nan 0.000 0.472 11 S N 0.006 115.659 115.700 -0.078 0.000 2.387 11 S HA -0.043 4.427 4.470 -0.001 0.000 0.226 11 S C 2.145 176.703 174.600 -0.071 0.000 1.026 11 S CA 0.246 58.408 58.200 -0.063 0.000 0.972 11 S CB -0.096 63.073 63.200 -0.053 0.000 0.814 11 S HN 0.135 nan 8.310 nan 0.000 0.477 12 I N 1.290 121.806 120.570 -0.090 0.000 2.142 12 I HA -0.181 3.989 4.170 -0.001 0.000 0.240 12 I C 2.205 178.251 176.117 -0.118 0.000 1.078 12 I CA 1.396 62.637 61.300 -0.099 0.000 1.343 12 I CB -0.393 37.535 38.000 -0.120 0.000 1.046 12 I HN 0.327 nan 8.210 nan 0.000 0.405 13 I N 0.097 120.569 120.570 -0.162 0.000 2.208 13 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 13 I C 2.738 178.783 176.117 -0.119 0.000 1.097 13 I CA 1.235 62.412 61.300 -0.205 0.000 1.363 13 I CB -0.510 37.336 38.000 -0.256 0.000 1.051 13 I HN 0.397 nan 8.210 nan 0.000 0.413 14 Q N 1.412 121.160 119.800 -0.087 0.000 2.061 14 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 14 Q C 2.329 178.307 176.000 -0.037 0.000 0.984 14 Q CA 1.845 57.614 55.803 -0.058 0.000 0.846 14 Q CB -0.124 28.585 28.738 -0.048 0.000 0.902 14 Q HN 0.452 nan 8.270 nan 0.000 0.421 15 R N -0.366 120.113 120.500 -0.034 0.000 2.092 15 R HA -0.024 4.316 4.340 -0.001 0.000 0.231 15 R C 2.567 178.873 176.300 0.010 0.000 1.119 15 R CA 0.912 57.006 56.100 -0.010 0.000 0.970 15 R CB -0.142 30.151 30.300 -0.012 0.000 0.864 15 R HN 0.257 nan 8.270 nan 0.000 0.440 16 L N 0.323 121.543 121.223 -0.004 0.000 2.056 16 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 16 L C 2.083 179.029 176.870 0.127 0.000 1.078 16 L CA 1.143 56.013 54.840 0.050 0.000 0.749 16 L CB -0.211 41.853 42.059 0.008 0.000 0.901 16 L HN 0.210 nan 8.230 nan 0.000 0.433 17 L N -0.640 120.611 121.223 0.046 0.000 2.418 17 L HA -0.104 4.236 4.340 -0.001 0.000 0.218 17 L C 2.362 179.238 176.870 0.010 0.000 1.125 17 L CA 0.399 55.254 54.840 0.025 0.000 0.835 17 L CB -0.407 41.621 42.059 -0.053 0.000 0.953 17 L HN 0.329 nan 8.230 nan 0.000 0.454 18 E N 1.012 121.224 120.200 0.020 0.000 2.273 18 E HA -0.195 4.155 4.350 -0.001 0.000 0.198 18 E C 1.750 178.385 176.600 0.059 0.000 1.002 18 E CA 1.442 57.857 56.400 0.025 0.000 0.828 18 E CB 0.169 29.885 29.700 0.026 0.000 0.747 18 E HN 0.467 nan 8.360 nan 0.000 0.491 19 V N -0.877 119.093 119.914 0.093 0.000 3.646 19 V HA 0.155 4.275 4.120 -0.001 0.000 0.277 19 V C 0.650 176.830 176.094 0.144 0.000 1.274 19 V CA 0.003 62.392 62.300 0.149 0.000 1.164 19 V CB -0.729 31.232 31.823 0.229 0.000 0.926 19 V HN 0.055 nan 8.190 nan 0.000 0.442 20 R N 1.406 121.950 120.500 0.072 0.000 2.449 20 R HA 0.423 4.763 4.340 -0.001 0.000 0.296 20 R C 1.455 177.823 176.300 0.115 0.000 1.047 20 R CA 0.847 56.995 56.100 0.080 0.000 1.018 20 R CB 0.430 30.750 30.300 0.033 0.000 0.962 20 R HN 0.637 nan 8.270 nan 0.000 0.428 21 G N 1.920 110.816 108.800 0.160 0.000 2.258 21 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.233 21 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.233 21 G C 0.293 175.275 174.900 0.137 0.000 1.006 21 G CA 0.109 45.287 45.100 0.129 0.000 0.620 21 G HN 0.568 nan 8.290 nan 0.000 0.511 22 S N 0.481 116.291 115.700 0.183 0.000 2.596 22 S HA 0.415 4.885 4.470 -0.001 0.000 0.260 22 S C 0.555 175.230 174.600 0.126 0.000 1.336 22 S CA 0.131 58.426 58.200 0.159 0.000 0.993 22 S CB 1.124 64.445 63.200 0.201 0.000 0.923 22 S HN 0.599 nan 8.310 nan 0.000 0.567 23 K N 1.831 122.256 120.400 0.042 0.000 2.416 23 K HA 0.121 4.441 4.320 -0.001 0.000 0.283 23 K C -2.561 173.893 176.600 -0.244 0.000 1.037 23 K CA -1.470 54.785 56.287 -0.053 0.000 0.995 23 K CB -0.035 32.442 32.500 -0.038 0.000 0.938 23 K HN 0.161 nan 8.250 nan 0.000 0.475 24 P HA -0.105 nan 4.420 nan 0.000 0.263 24 P C 0.322 177.180 177.300 -0.738 0.000 1.168 24 P CA 1.246 63.675 63.100 -1.119 0.000 0.759 24 P CB 0.531 31.903 31.700 -0.547 0.000 0.782 25 G N 1.582 109.880 108.800 -0.835 0.000 2.213 25 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.236 25 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.236 25 G C 0.283 175.222 174.900 0.066 0.000 0.991 25 G CA -0.027 44.995 45.100 -0.130 0.000 0.629 25 G HN 0.686 nan 8.290 nan 0.000 0.517 26 K N 1.315 121.764 120.400 0.083 0.000 2.451 26 K HA 0.253 4.572 4.320 -0.001 0.000 0.280 26 K C 0.149 176.918 176.600 0.281 0.000 1.020 26 K CA -0.315 56.083 56.287 0.186 0.000 1.008 26 K CB 0.105 32.725 32.500 0.200 0.000 0.917 26 K HN 0.241 nan 8.250 nan 0.000 0.478 27 N N 1.901 120.703 118.700 0.170 0.000 2.483 27 N HA 0.201 4.941 4.740 -0.001 0.000 0.269 27 N C -1.130 174.445 175.510 0.108 0.000 1.209 27 N CA -0.389 52.742 53.050 0.136 0.000 0.969 27 N CB 1.471 40.007 38.487 0.082 0.000 1.173 27 N HN 0.204 nan 8.380 nan 0.000 0.475 28 V N 1.648 121.601 119.914 0.065 0.000 2.409 28 V HA 0.183 4.303 4.120 -0.001 0.000 0.290 28 V C -0.335 175.791 176.094 0.054 0.000 1.017 28 V CA -0.652 61.675 62.300 0.045 0.000 0.841 28 V CB 1.303 33.130 31.823 0.007 0.000 1.003 28 V HN 0.518 nan 8.190 nan 0.000 0.426 29 Q N 4.799 124.637 119.800 0.062 0.000 2.509 29 Q HA 0.520 4.860 4.340 -0.001 0.000 0.230 29 Q C -0.654 175.422 176.000 0.127 0.000 1.089 29 Q CA 0.028 55.889 55.803 0.097 0.000 0.901 29 Q CB 0.664 29.412 28.738 0.015 0.000 1.208 29 Q HN 0.722 nan 8.270 nan 0.000 0.529 30 L N 1.659 122.989 121.223 0.178 0.000 2.476 30 L HA 0.197 4.537 4.340 -0.001 0.000 0.255 30 L C 0.672 177.652 176.870 0.184 0.000 1.218 30 L CA -0.391 54.519 54.840 0.117 0.000 0.819 30 L CB 0.492 42.579 42.059 0.047 0.000 1.119 30 L HN 0.533 nan 8.230 nan 0.000 0.485 31 Q N 0.316 120.172 119.800 0.094 0.000 2.340 31 Q HA 0.006 4.346 4.340 -0.001 0.000 0.249 31 Q C 0.750 176.796 176.000 0.077 0.000 0.957 31 Q CA -0.136 55.728 55.803 0.101 0.000 0.882 31 Q CB 1.307 30.065 28.738 0.034 0.000 1.235 31 Q HN 0.522 nan 8.270 nan 0.000 0.439 32 E N 2.309 122.583 120.200 0.122 0.000 2.097 32 E HA -0.335 4.015 4.350 -0.001 0.000 0.196 32 E C 1.458 178.009 176.600 -0.081 0.000 1.000 32 E CA 1.801 58.210 56.400 0.014 0.000 0.804 32 E CB 0.058 29.806 29.700 0.080 0.000 0.740 32 E HN 0.750 nan 8.360 nan 0.000 0.454 33 N N 0.748 119.419 118.700 -0.049 0.000 2.166 33 N HA -0.239 4.501 4.740 -0.001 0.000 0.186 33 N C 1.384 176.834 175.510 -0.099 0.000 1.019 33 N CA 1.782 54.788 53.050 -0.073 0.000 0.856 33 N CB -0.496 37.961 38.487 -0.050 0.000 0.993 33 N HN 0.387 nan 8.380 nan 0.000 0.426 34 E N 0.584 120.732 120.200 -0.087 0.000 2.072 34 E HA -0.008 4.342 4.350 -0.001 0.000 0.191 34 E C 2.229 178.745 176.600 -0.141 0.000 0.985 34 E CA 0.932 57.272 56.400 -0.099 0.000 0.801 34 E CB -0.072 29.585 29.700 -0.071 0.000 0.750 34 E HN 0.395 nan 8.360 nan 0.000 0.452 35 I N 0.900 121.364 120.570 -0.178 0.000 2.179 35 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 35 I C 2.773 178.689 176.117 -0.336 0.000 1.088 35 I CA 1.041 62.191 61.300 -0.251 0.000 1.357 35 I CB -0.287 37.505 38.000 -0.346 0.000 1.051 35 I HN 0.034 nan 8.210 nan 0.000 0.409 36 R N 1.235 121.549 120.500 -0.310 0.000 2.105 36 R HA -0.163 4.176 4.340 -0.001 0.000 0.239 36 R C 2.301 178.458 176.300 -0.239 0.000 1.135 36 R CA 1.770 57.688 56.100 -0.304 0.000 0.967 36 R CB -0.521 29.649 30.300 -0.217 0.000 0.861 36 R HN 0.428 nan 8.270 nan 0.000 0.442 37 G N 0.746 109.434 108.800 -0.186 0.000 2.408 37 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 37 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 37 G C 1.446 176.249 174.900 -0.162 0.000 1.150 37 G CA 0.535 45.543 45.100 -0.153 0.000 0.776 37 G HN 0.239 nan 8.290 nan 0.000 0.542 38 L N 0.051 121.170 121.223 -0.173 0.000 2.046 38 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 38 L C 3.052 179.830 176.870 -0.152 0.000 1.077 38 L CA 0.789 55.538 54.840 -0.152 0.000 0.747 38 L CB -0.533 41.453 42.059 -0.122 0.000 0.896 38 L HN 0.258 nan 8.230 nan 0.000 0.432 39 C N -0.210 118.963 119.300 -0.212 0.000 2.436 39 C HA -0.142 4.318 4.460 -0.001 0.000 0.277 39 C C 2.737 177.642 174.990 -0.141 0.000 1.241 39 C CA 0.449 59.348 59.018 -0.199 0.000 1.721 39 C CB -0.799 26.708 27.740 -0.389 0.000 2.043 39 C HN 0.420 nan 8.230 nan 0.000 0.472 40 L N 0.721 121.849 121.223 -0.158 0.000 2.046 40 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 40 L C 2.616 179.415 176.870 -0.118 0.000 1.077 40 L CA 1.480 56.248 54.840 -0.120 0.000 0.747 40 L CB -0.705 41.284 42.059 -0.117 0.000 0.896 40 L HN 0.271 nan 8.230 nan 0.000 0.432 41 K N 0.673 120.989 120.400 -0.140 0.000 2.025 41 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 41 K C 2.336 178.804 176.600 -0.219 0.000 1.049 41 K CA 1.788 57.982 56.287 -0.154 0.000 0.933 41 K CB -0.343 32.065 32.500 -0.153 0.000 0.714 41 K HN 0.331 nan 8.250 nan 0.000 0.438 42 S N 0.272 115.808 115.700 -0.272 0.000 2.382 42 S HA -0.197 4.273 4.470 -0.001 0.000 0.228 42 S C 2.174 176.377 174.600 -0.662 0.000 1.027 42 S CA 1.131 59.003 58.200 -0.546 0.000 0.991 42 S CB -0.465 62.459 63.200 -0.460 0.000 0.823 42 S HN 0.394 nan 8.310 nan 0.000 0.469 43 R N 1.528 121.907 120.500 -0.201 0.000 2.096 43 R HA -0.186 4.154 4.340 -0.001 0.000 0.240 43 R C 2.520 178.818 176.300 -0.003 0.000 1.139 43 R CA 1.898 58.030 56.100 0.053 0.000 0.952 43 R CB -0.493 29.839 30.300 0.053 0.000 0.854 43 R HN 0.736 nan 8.270 nan 0.000 0.436 44 E N 0.317 120.470 120.200 -0.078 0.000 2.058 44 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 44 E C 2.019 178.582 176.600 -0.062 0.000 0.997 44 E CA 1.744 58.111 56.400 -0.055 0.000 0.801 44 E CB -0.131 29.525 29.700 -0.074 0.000 0.746 44 E HN 0.481 nan 8.360 nan 0.000 0.450 45 I N 0.226 120.695 120.570 -0.169 0.000 2.179 45 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 45 I C 2.111 178.210 176.117 -0.029 0.000 1.088 45 I CA 0.851 62.056 61.300 -0.158 0.000 1.357 45 I CB -0.366 37.456 38.000 -0.297 0.000 1.051 45 I HN 0.119 nan 8.210 nan 0.000 0.409 46 F N 0.958 120.942 119.950 0.058 0.000 2.095 46 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 46 F C 2.366 178.210 175.800 0.073 0.000 1.104 46 F CA 1.314 59.363 58.000 0.082 0.000 1.232 46 F CB -1.183 37.870 39.000 0.088 0.000 0.987 46 F HN -0.031 nan 8.300 nan 0.000 0.475 47 L N -0.200 121.167 121.223 0.240 0.000 2.191 47 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 47 L C 2.498 179.435 176.870 0.111 0.000 1.103 47 L CA 1.473 56.403 54.840 0.149 0.000 0.769 47 L CB -0.778 41.343 42.059 0.105 0.000 0.908 47 L HN 0.277 nan 8.230 nan 0.000 0.438 48 S N -1.629 114.129 115.700 0.096 0.000 2.461 48 S HA -0.043 4.427 4.470 -0.001 0.000 0.228 48 S C 0.921 175.580 174.600 0.099 0.000 1.005 48 S CA 0.037 58.282 58.200 0.075 0.000 0.942 48 S CB -0.042 63.186 63.200 0.047 0.000 0.776 48 S HN 0.430 nan 8.310 nan 0.000 0.514 49 Q N 1.536 121.421 119.800 0.142 0.000 2.204 49 Q HA 0.517 4.857 4.340 -0.001 0.000 0.254 49 Q C -2.755 173.332 176.000 0.145 0.000 0.981 49 Q CA -2.641 53.260 55.803 0.163 0.000 0.897 49 Q CB 0.475 29.359 28.738 0.243 0.000 1.273 49 Q HN 0.176 nan 8.270 nan 0.000 0.464 50 P HA -0.022 nan 4.420 nan 0.000 0.269 50 P C -0.006 177.349 177.300 0.092 0.000 1.215 50 P CA 0.222 63.376 63.100 0.089 0.000 0.780 50 P CB 0.570 32.309 31.700 0.065 0.000 0.898 51 I N 1.134 121.747 120.570 0.071 0.000 3.059 51 I HA 0.005 4.175 4.170 -0.001 0.000 0.270 51 I C 0.271 176.409 176.117 0.036 0.000 1.238 51 I CA 0.586 61.920 61.300 0.057 0.000 1.478 51 I CB 0.188 38.218 38.000 0.051 0.000 1.097 51 I HN 0.123 nan 8.210 nan 0.000 0.455 52 L N 2.189 123.433 121.223 0.036 0.000 2.337 52 L HA 0.444 4.783 4.340 -0.001 0.000 0.269 52 L C -0.770 176.099 176.870 -0.002 0.000 1.018 52 L CA -0.395 54.455 54.840 0.017 0.000 0.876 52 L CB 1.007 43.096 42.059 0.050 0.000 1.236 52 L HN -0.073 nan 8.230 nan 0.000 0.436 53 L N 3.858 125.056 121.223 -0.042 0.000 2.426 53 L HA 0.304 4.644 4.340 -0.001 0.000 0.271 53 L C 0.222 177.019 176.870 -0.123 0.000 1.169 53 L CA 0.086 54.870 54.840 -0.093 0.000 0.836 53 L CB 0.535 42.489 42.059 -0.175 0.000 1.112 53 L HN 0.564 nan 8.230 nan 0.000 0.465 54 E N 4.449 124.572 120.200 -0.128 0.000 2.207 54 E HA 0.459 4.809 4.350 -0.001 0.000 0.250 54 E C -1.079 175.421 176.600 -0.166 0.000 0.890 54 E CA -0.296 56.040 56.400 -0.108 0.000 0.749 54 E CB 1.393 31.064 29.700 -0.048 0.000 1.193 54 E HN 0.410 nan 8.360 nan 0.000 0.423 55 L N 1.523 122.625 121.223 -0.202 0.000 2.304 55 L HA 0.566 4.906 4.340 -0.001 0.000 0.268 55 L C 0.152 176.944 176.870 -0.130 0.000 1.010 55 L CA -0.981 53.721 54.840 -0.231 0.000 0.813 55 L CB 1.402 43.258 42.059 -0.339 0.000 1.315 55 L HN 0.358 nan 8.230 nan 0.000 0.445 56 E N 0.140 120.278 120.200 -0.103 0.000 2.293 56 E HA 0.614 4.964 4.350 -0.001 0.000 0.270 56 E C -1.012 175.548 176.600 -0.068 0.000 0.879 56 E CA -0.902 55.457 56.400 -0.069 0.000 0.756 56 E CB 2.348 32.022 29.700 -0.043 0.000 1.208 56 E HN 0.652 nan 8.360 nan 0.000 0.428 57 A N 2.897 125.675 122.820 -0.070 0.000 2.346 57 A HA 0.412 4.732 4.320 -0.001 0.000 0.252 57 A C -2.205 175.340 177.584 -0.066 0.000 1.089 57 A CA -0.987 51.002 52.037 -0.080 0.000 0.797 57 A CB -0.448 18.502 19.000 -0.084 0.000 1.047 57 A HN 0.339 nan 8.150 nan 0.000 0.494 58 P HA 0.459 nan 4.420 nan 0.000 0.271 58 P C -0.986 176.237 177.300 -0.128 0.000 1.216 58 P CA 0.077 63.112 63.100 -0.107 0.000 0.776 58 P CB 0.590 32.227 31.700 -0.105 0.000 0.881 59 L N 2.007 123.127 121.223 -0.172 0.000 2.556 59 L HA 0.482 4.822 4.340 -0.001 0.000 0.257 59 L C -1.659 175.035 176.870 -0.293 0.000 0.955 59 L CA -0.587 54.127 54.840 -0.210 0.000 0.850 59 L CB 2.076 44.042 42.059 -0.154 0.000 1.398 59 L HN 0.083 nan 8.230 nan 0.000 0.412 60 K N 4.940 125.086 120.400 -0.423 0.000 2.274 60 K HA 0.622 4.941 4.320 -0.001 0.000 0.262 60 K C -1.190 175.192 176.600 -0.363 0.000 0.961 60 K CA -0.281 55.721 56.287 -0.475 0.000 0.833 60 K CB 1.909 33.898 32.500 -0.850 0.000 1.102 60 K HN 0.587 nan 8.250 nan 0.000 0.436 61 I N 2.491 122.890 120.570 -0.285 0.000 2.433 61 I HA 0.344 4.514 4.170 -0.001 0.000 0.292 61 I C -0.332 175.622 176.117 -0.271 0.000 1.001 61 I CA -0.845 60.301 61.300 -0.256 0.000 1.119 61 I CB 1.610 39.506 38.000 -0.173 0.000 1.289 61 I HN 0.401 nan 8.210 nan 0.000 0.438 62 C N 3.901 122.963 119.300 -0.397 0.000 2.614 62 C HA 0.828 5.287 4.460 -0.001 0.000 0.320 62 C C 0.940 175.828 174.990 -0.169 0.000 1.200 62 C CA -0.427 58.384 59.018 -0.345 0.000 1.700 62 C CB 1.300 28.647 27.740 -0.656 0.000 2.275 62 C HN 0.963 nan 8.230 nan 0.000 0.492 63 G N 0.281 109.017 108.800 -0.107 0.000 2.736 63 G HA2 0.485 4.445 3.960 -0.001 0.000 0.229 63 G HA3 0.485 4.445 3.960 -0.001 0.000 0.229 63 G C -1.002 173.787 174.900 -0.184 0.000 1.380 63 G CA -0.309 44.731 45.100 -0.101 0.000 1.040 63 G HN 0.741 nan 8.290 nan 0.000 0.568 64 D N -0.024 120.163 120.400 -0.354 0.000 2.648 64 D HA 0.014 4.654 4.640 -0.001 0.000 0.229 64 D C 1.038 176.989 176.300 -0.581 0.000 1.119 64 D CA 0.178 53.819 54.000 -0.599 0.000 0.850 64 D CB 1.045 41.345 40.800 -0.833 0.000 1.169 64 D HN 0.053 nan 8.370 nan 0.000 0.489 65 I N 1.077 121.396 120.570 -0.419 0.000 3.718 65 I HA -0.050 4.119 4.170 -0.001 0.000 0.297 65 I C 0.549 176.614 176.117 -0.087 0.000 1.220 65 I CA 0.202 61.394 61.300 -0.180 0.000 1.381 65 I CB -0.714 37.284 38.000 -0.003 0.000 1.238 65 I HN 0.474 nan 8.210 nan 0.000 0.448 66 H N 2.063 121.056 119.070 -0.128 0.000 2.506 66 H HA -0.176 4.380 4.556 -0.001 0.000 0.323 66 H C 1.598 176.941 175.328 0.026 0.000 1.076 66 H CA 0.871 56.880 56.048 -0.065 0.000 1.108 66 H CB -1.611 28.164 29.762 0.021 0.000 1.569 66 H HN 0.626 nan 8.280 nan 0.000 0.399 67 G N 0.779 109.649 108.800 0.117 0.000 2.180 67 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.263 67 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.263 67 G C 0.470 175.489 174.900 0.198 0.000 0.989 67 G CA 0.660 45.850 45.100 0.150 0.000 0.692 67 G HN 0.623 nan 8.290 nan 0.000 0.526 68 Q N -0.336 119.576 119.800 0.186 0.000 3.027 68 Q HA 0.337 4.677 4.340 -0.001 0.000 0.260 68 Q C 1.085 177.224 176.000 0.232 0.000 1.379 68 Q CA -0.758 55.167 55.803 0.205 0.000 1.038 68 Q CB 0.099 28.933 28.738 0.160 0.000 1.578 68 Q HN 0.525 nan 8.270 nan 0.000 0.571 69 Y N 1.001 121.388 120.300 0.145 0.000 2.151 69 Y HA -0.334 4.216 4.550 -0.001 0.000 0.284 69 Y C 0.971 176.882 175.900 0.019 0.000 1.166 69 Y CA 1.813 59.960 58.100 0.078 0.000 1.163 69 Y CB 0.040 38.538 38.460 0.064 0.000 0.974 69 Y HN 0.485 nan 8.280 nan 0.000 0.511 70 Y N 0.071 120.378 120.300 0.011 0.000 2.421 70 Y HA -0.167 4.383 4.550 -0.001 0.000 0.292 70 Y C 2.238 178.105 175.900 -0.056 0.000 1.136 70 Y CA 1.429 59.485 58.100 -0.073 0.000 1.255 70 Y CB -0.340 38.138 38.460 0.030 0.000 0.991 70 Y HN 0.182 nan 8.280 nan 0.000 0.552 71 D N -0.528 119.929 120.400 0.095 0.000 2.194 71 D HA -0.106 4.534 4.640 -0.001 0.000 0.204 71 D C 2.148 178.418 176.300 -0.049 0.000 0.964 71 D CA 0.607 54.633 54.000 0.043 0.000 0.846 71 D CB -0.206 40.635 40.800 0.067 0.000 0.962 71 D HN 0.279 nan 8.370 nan 0.000 0.490 72 L N 0.921 122.088 121.223 -0.093 0.000 2.056 72 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 72 L C 2.123 178.829 176.870 -0.272 0.000 1.078 72 L CA 1.337 56.062 54.840 -0.191 0.000 0.749 72 L CB -0.589 41.413 42.059 -0.096 0.000 0.901 72 L HN -0.039 nan 8.230 nan 0.000 0.433 73 L N -0.851 120.237 121.223 -0.225 0.000 2.046 73 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 73 L C 2.801 179.679 176.870 0.012 0.000 1.077 73 L CA 1.244 56.050 54.840 -0.057 0.000 0.747 73 L CB -0.573 41.368 42.059 -0.198 0.000 0.896 73 L HN 0.256 nan 8.230 nan 0.000 0.432 74 R N -0.000 120.495 120.500 -0.008 0.000 2.096 74 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 74 R C 2.311 178.616 176.300 0.009 0.000 1.127 74 R CA 1.177 57.300 56.100 0.037 0.000 0.968 74 R CB -0.414 29.906 30.300 0.033 0.000 0.861 74 R HN 0.354 nan 8.270 nan 0.000 0.440 75 L N -0.392 120.771 121.223 -0.100 0.000 2.012 75 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 75 L C 2.202 178.990 176.870 -0.138 0.000 1.073 75 L CA 1.385 56.149 54.840 -0.127 0.000 0.748 75 L CB -0.423 41.464 42.059 -0.286 0.000 0.891 75 L HN 0.093 nan 8.230 nan 0.000 0.431 76 F N 0.057 119.838 119.950 -0.282 0.000 2.234 76 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 76 F C 2.609 177.973 175.800 -0.726 0.000 1.087 76 F CA 1.279 58.846 58.000 -0.722 0.000 1.340 76 F CB -0.635 37.477 39.000 -1.479 0.000 1.031 76 F HN 0.183 nan 8.300 nan 0.000 0.500 77 E N -0.938 119.162 120.200 -0.165 0.000 2.110 77 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 77 E C 2.076 178.828 176.600 0.253 0.000 0.988 77 E CA 1.247 57.794 56.400 0.246 0.000 0.804 77 E CB -0.360 29.524 29.700 0.307 0.000 0.745 77 E HN 0.427 nan 8.360 nan 0.000 0.458 78 Y N -0.283 120.043 120.300 0.044 0.000 2.365 78 Y HA 0.219 4.769 4.550 -0.001 0.000 0.293 78 Y C 1.985 177.911 175.900 0.044 0.000 1.119 78 Y CA 1.405 59.533 58.100 0.046 0.000 1.203 78 Y CB 0.069 38.544 38.460 0.026 0.000 1.026 78 Y HN 0.105 nan 8.280 nan 0.000 0.549 79 G N -1.173 107.657 108.800 0.050 0.000 2.796 79 G HA2 0.379 4.338 3.960 -0.001 0.000 0.210 79 G HA3 0.379 4.338 3.960 -0.001 0.000 0.210 79 G C 0.166 175.105 174.900 0.065 0.000 1.146 79 G CA 0.331 45.425 45.100 -0.011 0.000 0.779 79 G HN 0.678 nan 8.290 nan 0.000 0.535 80 G N -0.495 108.385 108.800 0.134 0.000 3.367 80 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.686 80 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.686 80 G C -0.506 174.514 174.900 0.199 0.000 1.146 80 G CA -1.037 44.162 45.100 0.165 0.000 0.913 80 G HN 0.215 nan 8.290 nan 0.000 0.554 81 F N 2.807 122.818 119.950 0.101 0.000 2.529 81 F HA 0.399 4.926 4.527 -0.000 0.000 0.365 81 F C -1.071 174.590 175.800 -0.232 0.000 1.102 81 F CA -1.215 56.715 58.000 -0.115 0.000 1.271 81 F CB 0.650 39.589 39.000 -0.102 0.000 1.120 81 F HN 0.261 nan 8.300 nan 0.000 0.579 82 P HA -0.035 nan 4.420 nan 0.000 0.265 82 P C -2.069 174.935 177.300 -0.494 0.000 1.187 82 P CA -0.629 62.143 63.100 -0.547 0.000 0.766 82 P CB 0.145 31.194 31.700 -1.084 0.000 0.820 83 P HA 0.092 nan 4.420 nan 0.000 0.254 83 P C 0.851 178.002 177.300 -0.249 0.000 1.494 83 P CA 0.174 62.877 63.100 -0.663 0.000 0.961 83 P CB 0.162 31.307 31.700 -0.925 0.000 1.493 84 E N 0.663 120.786 120.200 -0.129 0.000 2.118 84 E HA -0.061 4.289 4.350 -0.001 0.000 0.195 84 E C -0.116 176.457 176.600 -0.046 0.000 0.992 84 E CA 0.845 57.218 56.400 -0.045 0.000 0.804 84 E CB 0.222 29.937 29.700 0.025 0.000 0.741 84 E HN 0.171 nan 8.360 nan 0.000 0.458 85 S N -0.753 114.933 115.700 -0.022 0.000 2.569 85 S HA 0.345 4.814 4.470 -0.001 0.000 0.280 85 S C -0.998 173.552 174.600 -0.084 0.000 1.111 85 S CA -0.846 57.288 58.200 -0.111 0.000 0.887 85 S CB 1.734 64.791 63.200 -0.238 0.000 1.095 85 S HN 0.175 nan 8.310 nan 0.000 0.476 86 N N 0.370 118.981 118.700 -0.149 0.000 2.524 86 N HA 0.464 5.204 4.740 -0.001 0.000 0.283 86 N C -1.605 173.803 175.510 -0.171 0.000 1.142 86 N CA -0.104 52.939 53.050 -0.012 0.000 0.984 86 N CB 0.644 39.142 38.487 0.018 0.000 1.155 86 N HN 0.456 nan 8.380 nan 0.000 0.467 87 Y N 0.743 121.081 120.300 0.063 0.000 2.545 87 Y HA 0.536 5.085 4.550 -0.001 0.000 0.348 87 Y C -0.697 175.142 175.900 -0.102 0.000 1.002 87 Y CA -0.986 57.066 58.100 -0.080 0.000 1.039 87 Y CB 1.645 40.079 38.460 -0.043 0.000 1.271 87 Y HN 0.293 nan 8.280 nan 0.000 0.467 88 L N 3.163 124.368 121.223 -0.030 0.000 2.482 88 L HA 0.624 4.963 4.340 -0.001 0.000 0.269 88 L C -2.166 174.636 176.870 -0.113 0.000 0.967 88 L CA -0.596 54.251 54.840 0.011 0.000 0.851 88 L CB 0.464 42.505 42.059 -0.030 0.000 1.242 88 L HN 0.404 nan 8.230 nan 0.000 0.404 89 F N 4.601 124.552 119.950 0.002 0.000 2.425 89 F HA 0.470 4.997 4.527 -0.001 0.000 0.331 89 F C 0.929 176.772 175.800 0.072 0.000 1.085 89 F CA -0.494 57.548 58.000 0.071 0.000 1.028 89 F CB 1.649 40.769 39.000 0.199 0.000 1.177 89 F HN 0.363 nan 8.300 nan 0.000 0.487 90 L N 2.299 123.616 121.223 0.158 0.000 2.628 90 L HA 0.435 4.775 4.340 -0.001 0.000 0.229 90 L C 0.745 177.609 176.870 -0.011 0.000 1.137 90 L CA 0.104 54.979 54.840 0.058 0.000 0.909 90 L CB -0.800 41.267 42.059 0.013 0.000 1.137 90 L HN 0.899 nan 8.230 nan 0.000 0.470 91 G N -0.514 108.108 108.800 -0.297 0.000 2.434 91 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.671 91 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.671 91 G C -0.834 173.367 174.900 -1.164 0.000 1.280 91 G CA -0.708 43.795 45.100 -0.995 0.000 0.975 91 G HN 0.122 nan 8.290 nan 0.000 0.510 92 D N -1.500 118.173 120.400 -1.211 0.000 2.828 92 D HA -0.147 4.492 4.640 -0.001 0.000 0.241 92 D C 0.726 176.461 176.300 -0.942 0.000 1.142 92 D CA 1.602 55.033 54.000 -0.948 0.000 0.755 92 D CB -1.180 39.152 40.800 -0.780 0.000 1.014 92 D HN 0.648 nan 8.370 nan 0.000 0.420 93 Y N -1.362 118.657 120.300 -0.469 0.000 2.448 93 Y HA 0.130 4.680 4.550 -0.000 0.000 0.289 93 Y C 1.746 177.449 175.900 -0.328 0.000 1.114 93 Y CA 0.507 58.384 58.100 -0.372 0.000 1.235 93 Y CB 0.095 38.345 38.460 -0.349 0.000 1.045 93 Y HN 0.256 nan 8.280 nan 0.000 0.554 94 V N -3.516 116.246 119.914 -0.254 0.000 3.204 94 V HA 0.656 4.775 4.120 -0.001 0.000 0.316 94 V C -0.792 175.354 176.094 0.087 0.000 1.160 94 V CA -1.306 60.878 62.300 -0.195 0.000 1.044 94 V CB 1.858 33.279 31.823 -0.669 0.000 1.136 94 V HN 0.137 nan 8.190 nan 0.000 0.455 95 D N 0.066 120.594 120.400 0.213 0.000 10.746 95 D HA -0.078 4.561 4.640 -0.001 0.000 0.347 95 D C 0.792 177.218 176.300 0.211 0.000 3.135 95 D CA 0.684 54.876 54.000 0.321 0.000 2.657 95 D CB -0.170 40.917 40.800 0.477 0.000 1.219 95 D HN 1.014 nan 8.370 nan 0.000 0.943 96 R N -1.800 118.787 120.500 0.145 0.000 1.680 96 R HA -0.199 4.140 4.340 -0.001 0.000 0.092 96 R C 1.156 177.477 176.300 0.035 0.000 0.930 96 R CA 2.299 58.397 56.100 -0.003 0.000 1.943 96 R CB -2.112 28.049 30.300 -0.232 0.000 0.490 96 R HN 0.720 nan 8.270 nan 0.000 0.707 97 G N 0.691 109.556 108.800 0.108 0.000 2.651 97 G HA2 0.282 4.241 3.960 -0.001 0.000 0.260 97 G HA3 0.282 4.241 3.960 -0.001 0.000 0.260 97 G C 0.754 175.736 174.900 0.136 0.000 1.216 97 G CA 0.182 45.358 45.100 0.127 0.000 0.913 97 G HN 0.280 nan 8.290 nan 0.000 0.535 98 K N -0.959 119.526 120.400 0.141 0.000 2.356 98 K HA 0.065 4.385 4.320 -0.001 0.000 0.195 98 K C 0.770 177.466 176.600 0.161 0.000 1.037 98 K CA 0.604 56.974 56.287 0.137 0.000 1.014 98 K CB 0.460 33.032 32.500 0.120 0.000 0.815 98 K HN 0.404 nan 8.250 nan 0.000 0.507 99 Q N 0.007 119.919 119.800 0.187 0.000 2.928 99 Q HA 0.227 4.567 4.340 -0.001 0.000 0.353 99 Q C -0.051 176.036 176.000 0.145 0.000 0.870 99 Q CA -0.215 55.691 55.803 0.172 0.000 0.963 99 Q CB 1.528 30.393 28.738 0.212 0.000 1.419 99 Q HN 0.014 nan 8.270 nan 0.000 0.396 100 S N 0.237 116.040 115.700 0.172 0.000 2.382 100 S HA -0.123 4.347 4.470 -0.001 0.000 0.228 100 S C 1.700 176.359 174.600 0.099 0.000 1.027 100 S CA 1.054 59.327 58.200 0.122 0.000 0.991 100 S CB 0.077 63.388 63.200 0.184 0.000 0.823 100 S HN 0.492 nan 8.310 nan 0.000 0.469 101 L N 1.009 122.348 121.223 0.193 0.000 1.989 101 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 101 L C 2.583 179.453 176.870 0.001 0.000 1.071 101 L CA 1.444 56.380 54.840 0.160 0.000 0.749 101 L CB -0.599 41.594 42.059 0.223 0.000 0.890 101 L HN 0.214 nan 8.230 nan 0.000 0.431 102 E N -0.474 119.629 120.200 -0.162 0.000 2.077 102 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 102 E C 2.098 178.427 176.600 -0.452 0.000 0.989 102 E CA 1.786 57.857 56.400 -0.549 0.000 0.800 102 E CB -0.357 28.590 29.700 -1.255 0.000 0.746 102 E HN 0.391 nan 8.360 nan 0.000 0.452 103 T N 0.876 115.337 114.554 -0.156 0.000 2.622 103 T HA -0.187 4.163 4.350 -0.001 0.000 0.266 103 T C 1.868 176.579 174.700 0.018 0.000 1.047 103 T CA 1.342 63.512 62.100 0.117 0.000 1.159 103 T CB -0.389 68.559 68.868 0.133 0.000 0.863 103 T HN 0.080 nan 8.240 nan 0.000 0.422 104 I N 0.705 121.260 120.570 -0.026 0.000 2.286 104 I HA -0.105 4.065 4.170 -0.001 0.000 0.248 104 I C 2.363 178.509 176.117 0.049 0.000 1.115 104 I CA 0.723 62.010 61.300 -0.021 0.000 1.392 104 I CB -0.555 37.442 38.000 -0.006 0.000 1.065 104 I HN 0.316 nan 8.210 nan 0.000 0.418 105 C N -0.330 119.003 119.300 0.054 0.000 2.446 105 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 105 C C 2.649 177.600 174.990 -0.065 0.000 1.275 105 C CA 0.762 59.798 59.018 0.030 0.000 1.727 105 C CB -1.219 26.525 27.740 0.007 0.000 2.010 105 C HN 0.616 nan 8.230 nan 0.000 0.486 106 L N 0.609 121.795 121.223 -0.062 0.000 2.056 106 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 106 L C 2.262 179.031 176.870 -0.169 0.000 1.078 106 L CA 1.807 56.572 54.840 -0.126 0.000 0.749 106 L CB -0.719 41.414 42.059 0.123 0.000 0.901 106 L HN 0.299 nan 8.230 nan 0.000 0.433 107 L N -1.347 119.853 121.223 -0.038 0.000 2.017 107 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 107 L C 2.509 179.393 176.870 0.022 0.000 1.073 107 L CA 1.303 56.152 54.840 0.016 0.000 0.745 107 L CB -0.616 41.308 42.059 -0.225 0.000 0.894 107 L HN 0.281 nan 8.230 nan 0.000 0.432 108 L N -0.420 120.801 121.223 -0.003 0.000 2.083 108 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 108 L C 2.904 179.710 176.870 -0.107 0.000 1.083 108 L CA 1.034 55.886 54.840 0.020 0.000 0.752 108 L CB -0.800 41.298 42.059 0.065 0.000 0.899 108 L HN 0.248 nan 8.230 nan 0.000 0.433 109 A N -0.502 122.204 122.820 -0.191 0.000 1.908 109 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 109 A C 2.047 179.429 177.584 -0.337 0.000 1.181 109 A CA 1.568 53.433 52.037 -0.287 0.000 0.627 109 A CB -0.792 17.986 19.000 -0.371 0.000 0.818 109 A HN 0.341 nan 8.150 nan 0.000 0.445 110 Y N -0.164 119.868 120.300 -0.446 0.000 2.293 110 Y HA -0.097 4.452 4.550 -0.001 0.000 0.291 110 Y C 2.347 177.917 175.900 -0.551 0.000 1.137 110 Y CA 1.502 59.186 58.100 -0.694 0.000 1.202 110 Y CB -0.371 37.197 38.460 -1.486 0.000 0.990 110 Y HN 0.322 nan 8.280 nan 0.000 0.537 111 K N 0.866 121.175 120.400 -0.152 0.000 2.057 111 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 111 K C 1.737 178.276 176.600 -0.101 0.000 1.049 111 K CA 1.556 57.889 56.287 0.077 0.000 0.931 111 K CB -0.683 31.905 32.500 0.147 0.000 0.714 111 K HN 0.331 nan 8.250 nan 0.000 0.440 112 I N 0.145 120.610 120.570 -0.176 0.000 2.286 112 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 112 I C 2.159 178.137 176.117 -0.233 0.000 1.104 112 I CA 1.025 62.201 61.300 -0.205 0.000 1.397 112 I CB -0.208 37.666 38.000 -0.209 0.000 1.072 112 I HN 0.113 nan 8.210 nan 0.000 0.417 113 K N 1.068 121.279 120.400 -0.315 0.000 2.103 113 K HA -0.112 4.208 4.320 -0.001 0.000 0.204 113 K C -0.018 176.149 176.600 -0.721 0.000 1.052 113 K CA 1.547 57.498 56.287 -0.560 0.000 0.945 113 K CB -0.021 32.053 32.500 -0.711 0.000 0.722 113 K HN 0.279 nan 8.250 nan 0.000 0.443 114 Y N 0.255 120.518 120.300 -0.060 0.000 2.470 114 Y HA 0.296 4.846 4.550 -0.001 0.000 0.352 114 Y C -2.064 173.803 175.900 -0.056 0.000 0.967 114 Y CA -2.534 55.546 58.100 -0.034 0.000 1.121 114 Y CB 1.234 39.686 38.460 -0.013 0.000 1.149 114 Y HN 0.084 nan 8.280 nan 0.000 0.641 115 P HA -0.195 nan 4.420 nan 0.000 0.218 115 P C 0.601 177.801 177.300 -0.167 0.000 1.146 115 P CA 1.674 64.716 63.100 -0.097 0.000 0.813 115 P CB 0.652 32.313 31.700 -0.066 0.000 0.778 116 E N -1.100 119.102 120.200 0.005 0.000 2.474 116 E HA 0.104 4.454 4.350 -0.001 0.000 0.195 116 E C 0.885 177.646 176.600 0.268 0.000 1.039 116 E CA 0.160 56.661 56.400 0.168 0.000 0.881 116 E CB -0.024 29.785 29.700 0.181 0.000 0.970 116 E HN 0.433 nan 8.360 nan 0.000 0.486 117 N N -0.437 118.345 118.700 0.137 0.000 2.160 117 N HA 0.075 4.815 4.740 -0.001 0.000 0.226 117 N C -0.857 174.822 175.510 0.282 0.000 1.256 117 N CA -0.023 53.179 53.050 0.254 0.000 0.890 117 N CB 1.265 39.845 38.487 0.154 0.000 1.116 117 N HN -0.036 nan 8.380 nan 0.000 0.517 118 F N 0.964 120.781 119.950 -0.221 0.000 2.585 118 F HA 0.499 5.026 4.527 -0.000 0.000 0.319 118 F C -1.689 173.838 175.800 -0.456 0.000 1.165 118 F CA -0.811 57.151 58.000 -0.063 0.000 0.949 118 F CB 0.961 39.995 39.000 0.057 0.000 1.218 118 F HN -0.268 nan 8.300 nan 0.000 0.453 119 F N 5.645 125.559 119.950 -0.061 0.000 2.576 119 F HA 0.737 5.263 4.527 -0.001 0.000 0.313 119 F C -1.191 174.632 175.800 0.039 0.000 1.078 119 F CA -0.976 57.069 58.000 0.075 0.000 0.921 119 F CB 2.123 41.168 39.000 0.075 0.000 1.232 119 F HN 0.159 nan 8.300 nan 0.000 0.459 120 L N 3.746 125.151 121.223 0.302 0.000 2.409 120 L HA 0.584 4.923 4.340 -0.001 0.000 0.272 120 L C -0.924 176.039 176.870 0.154 0.000 0.980 120 L CA -0.558 54.423 54.840 0.235 0.000 0.826 120 L CB 2.017 44.141 42.059 0.108 0.000 1.268 120 L HN 0.479 nan 8.230 nan 0.000 0.407 121 L N 1.973 123.298 121.223 0.170 0.000 2.358 121 L HA 0.580 4.920 4.340 -0.001 0.000 0.268 121 L C 0.181 177.013 176.870 -0.063 0.000 1.032 121 L CA -0.802 54.048 54.840 0.016 0.000 0.805 121 L CB 1.696 43.747 42.059 -0.014 0.000 1.253 121 L HN 0.594 nan 8.230 nan 0.000 0.452 122 R N -0.122 120.283 120.500 -0.159 0.000 2.308 122 R HA 0.486 4.826 4.340 -0.001 0.000 0.305 122 R C -0.209 175.830 176.300 -0.434 0.000 1.053 122 R CA -0.156 55.782 56.100 -0.269 0.000 0.957 122 R CB 1.244 31.426 30.300 -0.197 0.000 1.022 122 R HN 0.805 nan 8.270 nan 0.000 0.461 123 G N 1.327 109.691 108.800 -0.726 0.000 2.601 123 G HA2 0.044 4.004 3.960 -0.001 0.000 0.317 123 G HA3 0.044 4.004 3.960 -0.001 0.000 0.317 123 G C 0.369 174.755 174.900 -0.857 0.000 1.246 123 G CA -0.713 43.584 45.100 -1.338 0.000 1.012 123 G HN 0.810 nan 8.290 nan 0.000 0.494 124 N N -1.044 117.141 118.700 -0.860 0.000 2.459 124 N HA -0.122 4.618 4.740 -0.001 0.000 0.181 124 N C 0.993 176.216 175.510 -0.478 0.000 1.046 124 N CA 0.908 53.534 53.050 -0.707 0.000 0.904 124 N CB -0.260 37.379 38.487 -1.414 0.000 0.964 124 N HN 0.614 nan 8.380 nan 0.000 0.444 125 H N -0.040 118.795 119.070 -0.392 0.000 2.551 125 H HA 0.142 4.697 4.556 -0.001 0.000 0.266 125 H C 0.137 175.325 175.328 -0.234 0.000 0.977 125 H CA 0.364 56.303 56.048 -0.180 0.000 1.163 125 H CB 0.535 30.224 29.762 -0.121 0.000 1.381 125 H HN 0.280 nan 8.280 nan 0.000 0.581 126 E N 0.501 120.501 120.200 -0.333 0.000 2.338 126 E HA 0.144 4.493 4.350 -0.001 0.000 0.231 126 E C -0.776 175.794 176.600 -0.051 0.000 1.231 126 E CA -0.071 56.056 56.400 -0.455 0.000 1.490 126 E CB -0.122 29.156 29.700 -0.703 0.000 1.360 126 E HN 0.183 nan 8.360 nan 0.000 0.435 127 C N -0.151 119.188 119.300 0.065 0.000 2.396 127 C HA 0.594 5.053 4.460 -0.001 0.000 0.321 127 C C 1.841 176.983 174.990 0.253 0.000 1.233 127 C CA -0.735 58.372 59.018 0.148 0.000 1.440 127 C CB 1.177 28.990 27.740 0.122 0.000 2.110 127 C HN 0.564 nan 8.230 nan 0.000 0.473 128 A N 2.805 125.770 122.820 0.243 0.000 1.903 128 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 128 A C 2.228 180.064 177.584 0.420 0.000 1.191 128 A CA 2.777 55.003 52.037 0.315 0.000 0.638 128 A CB -0.875 18.207 19.000 0.138 0.000 0.823 128 A HN 1.150 nan 8.150 nan 0.000 0.451 129 S N -0.409 115.461 115.700 0.283 0.000 2.419 129 S HA -0.125 4.345 4.470 -0.001 0.000 0.235 129 S C 1.708 176.447 174.600 0.233 0.000 1.019 129 S CA 1.494 59.833 58.200 0.232 0.000 0.982 129 S CB -0.437 62.869 63.200 0.177 0.000 0.789 129 S HN 0.406 nan 8.310 nan 0.000 0.490 130 I N 3.614 124.352 120.570 0.280 0.000 2.385 130 I HA -0.015 4.155 4.170 -0.001 0.000 0.244 130 I C 2.009 178.351 176.117 0.375 0.000 1.089 130 I CA 1.359 62.841 61.300 0.303 0.000 1.410 130 I CB -1.652 36.436 38.000 0.147 0.000 1.117 130 I HN 0.465 nan 8.210 nan 0.000 0.429 131 N N 1.364 120.337 118.700 0.455 0.000 2.571 131 N HA -0.179 4.561 4.740 -0.001 0.000 0.189 131 N C 1.644 177.515 175.510 0.602 0.000 1.154 131 N CA 0.538 53.958 53.050 0.617 0.000 0.907 131 N CB -0.597 38.345 38.487 0.758 0.000 0.977 131 N HN 0.313 nan 8.380 nan 0.000 0.449 132 R N 0.396 121.157 120.500 0.435 0.000 2.127 132 R HA 0.193 4.533 4.340 -0.001 0.000 0.217 132 R C 1.239 177.434 176.300 -0.176 0.000 1.074 132 R CA 0.853 56.992 56.100 0.064 0.000 0.991 132 R CB -0.013 30.323 30.300 0.061 0.000 0.895 132 R HN 0.334 nan 8.270 nan 0.000 0.450 133 I N -0.907 119.567 120.570 -0.159 0.000 3.081 133 I HA -0.022 4.147 4.170 -0.001 0.000 0.274 133 I C 0.622 176.494 176.117 -0.408 0.000 1.178 133 I CA 0.251 61.312 61.300 -0.398 0.000 1.460 133 I CB 0.238 37.823 38.000 -0.692 0.000 1.137 133 I HN 0.059 nan 8.210 nan 0.000 0.443 134 Y N 1.180 121.582 120.300 0.170 0.000 2.532 134 Y HA 0.428 4.978 4.550 -0.001 0.000 0.283 134 Y C 1.551 177.569 175.900 0.196 0.000 1.181 134 Y CA 0.114 58.328 58.100 0.190 0.000 1.256 134 Y CB 0.262 38.888 38.460 0.276 0.000 1.112 134 Y HN 0.226 nan 8.280 nan 0.000 0.521 135 G N -1.049 107.916 108.800 0.274 0.000 3.033 135 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.196 135 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.196 135 G C 1.020 176.115 174.900 0.325 0.000 1.078 135 G CA 0.091 45.349 45.100 0.263 0.000 0.805 135 G HN 0.193 nan 8.290 nan 0.000 0.472 136 F N 1.388 121.478 119.950 0.233 0.000 2.095 136 F HA 0.051 4.577 4.527 -0.001 0.000 0.298 136 F C 2.250 178.152 175.800 0.171 0.000 1.104 136 F CA 1.952 60.099 58.000 0.244 0.000 1.232 136 F CB -0.692 38.535 39.000 0.380 0.000 0.987 136 F HN 0.325 nan 8.300 nan 0.000 0.475 137 Y N 1.335 121.531 120.300 -0.173 0.000 2.128 137 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 137 Y C 2.332 177.995 175.900 -0.395 0.000 1.154 137 Y CA 2.277 59.920 58.100 -0.762 0.000 1.149 137 Y CB -0.829 37.034 38.460 -0.995 0.000 0.976 137 Y HN 0.068 nan 8.280 nan 0.000 0.505 138 D N 0.136 120.586 120.400 0.083 0.000 2.149 138 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 138 D C 2.027 178.313 176.300 -0.023 0.000 0.990 138 D CA 1.680 55.711 54.000 0.052 0.000 0.839 138 D CB -0.327 40.526 40.800 0.088 0.000 0.948 138 D HN 0.626 nan 8.370 nan 0.000 0.460 139 E N -0.079 120.129 120.200 0.012 0.000 2.072 139 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 139 E C 2.059 178.650 176.600 -0.016 0.000 0.985 139 E CA 0.801 57.225 56.400 0.040 0.000 0.801 139 E CB 0.102 29.892 29.700 0.151 0.000 0.750 139 E HN 0.178 nan 8.360 nan 0.000 0.452 140 C N 1.113 120.322 119.300 -0.151 0.000 2.446 140 C HA -0.044 4.416 4.460 -0.001 0.000 0.277 140 C C 2.568 177.491 174.990 -0.112 0.000 1.275 140 C CA 0.456 59.404 59.018 -0.116 0.000 1.727 140 C CB -0.632 26.950 27.740 -0.264 0.000 2.010 140 C HN 0.387 nan 8.230 nan 0.000 0.486 141 K N 1.184 121.420 120.400 -0.273 0.000 2.057 141 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 141 K C 2.253 178.784 176.600 -0.116 0.000 1.049 141 K CA 1.424 57.561 56.287 -0.250 0.000 0.931 141 K CB -0.422 31.884 32.500 -0.323 0.000 0.714 141 K HN 0.508 nan 8.250 nan 0.000 0.440 142 R N 0.213 120.664 120.500 -0.082 0.000 2.062 142 R HA -0.009 4.331 4.340 -0.001 0.000 0.226 142 R C 2.202 178.451 176.300 -0.085 0.000 1.125 142 R CA 1.121 57.186 56.100 -0.059 0.000 0.966 142 R CB 0.086 30.368 30.300 -0.031 0.000 0.861 142 R HN 0.086 nan 8.270 nan 0.000 0.433 143 R N -1.901 118.547 120.500 -0.087 0.000 2.189 143 R HA 0.085 4.425 4.340 -0.001 0.000 0.203 143 R C 0.472 176.450 176.300 -0.537 0.000 1.012 143 R CA 0.776 56.730 56.100 -0.245 0.000 1.015 143 R CB 0.323 30.532 30.300 -0.151 0.000 0.938 143 R HN 0.215 nan 8.270 nan 0.000 0.472 144 Y N -0.457 119.822 120.300 -0.035 0.000 2.264 144 Y HA 0.228 4.778 4.550 -0.001 0.000 0.090 144 Y C -0.370 175.497 175.900 -0.055 0.000 1.174 144 Y CA -0.835 57.248 58.100 -0.030 0.000 1.723 144 Y CB 0.310 38.768 38.460 -0.003 0.000 1.091 144 Y HN -0.032 nan 8.280 nan 0.000 0.216 145 N N -1.621 117.165 118.700 0.144 0.000 2.927 145 N HA 0.242 4.982 4.740 -0.001 0.000 0.248 145 N C -0.616 174.881 175.510 -0.023 0.000 1.443 145 N CA -0.528 52.531 53.050 0.015 0.000 0.870 145 N CB 0.568 39.071 38.487 0.027 0.000 1.444 145 N HN 0.128 nan 8.380 nan 0.000 0.519 146 I N -0.102 120.421 120.570 -0.080 0.000 2.394 146 I HA -0.104 4.066 4.170 -0.001 0.000 0.251 146 I C 2.122 178.316 176.117 0.127 0.000 1.136 146 I CA 1.310 62.578 61.300 -0.053 0.000 1.425 146 I CB -1.044 36.904 38.000 -0.086 0.000 1.079 146 I HN 0.826 nan 8.210 nan 0.000 0.425 147 K N 0.954 121.396 120.400 0.069 0.000 2.097 147 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 147 K C 2.183 178.797 176.600 0.023 0.000 1.049 147 K CA 1.231 57.549 56.287 0.052 0.000 0.933 147 K CB -0.107 32.404 32.500 0.018 0.000 0.717 147 K HN 0.136 nan 8.250 nan 0.000 0.442 148 L N 0.289 121.525 121.223 0.022 0.000 2.093 148 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 148 L C 1.933 178.838 176.870 0.059 0.000 1.085 148 L CA 1.555 56.370 54.840 -0.041 0.000 0.755 148 L CB -0.599 41.434 42.059 -0.043 0.000 0.904 148 L HN 0.407 nan 8.230 nan 0.000 0.435 149 W N 0.804 122.078 121.300 -0.043 0.000 2.358 149 W HA -0.192 4.468 4.660 -0.001 0.000 0.303 149 W C 2.249 178.804 176.519 0.060 0.000 1.208 149 W CA 1.865 59.198 57.345 -0.019 0.000 1.274 149 W CB -0.068 29.274 29.460 -0.197 0.000 1.138 149 W HN 0.010 nan 8.180 nan 0.000 0.515 150 K N -0.662 119.705 120.400 -0.055 0.000 2.148 150 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 150 K C 1.901 178.348 176.600 -0.254 0.000 1.050 150 K CA 1.838 57.975 56.287 -0.251 0.000 0.942 150 K CB -0.666 31.817 32.500 -0.029 0.000 0.724 150 K HN 0.101 nan 8.250 nan 0.000 0.446 151 T N 1.075 115.505 114.554 -0.207 0.000 2.788 151 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 151 T C 1.528 176.016 174.700 -0.354 0.000 1.044 151 T CA 1.119 63.059 62.100 -0.268 0.000 1.139 151 T CB -0.236 68.442 68.868 -0.317 0.000 0.867 151 T HN 0.064 nan 8.240 nan 0.000 0.454 152 F N 1.781 121.497 119.950 -0.391 0.000 2.134 152 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 152 F C 2.810 178.066 175.800 -0.907 0.000 1.097 152 F CA 0.999 58.619 58.000 -0.635 0.000 1.264 152 F CB -1.189 37.534 39.000 -0.461 0.000 1.001 152 F HN 0.088 nan 8.300 nan 0.000 0.479 153 T N -0.562 113.701 114.554 -0.485 0.000 2.720 153 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 153 T C 1.510 176.108 174.700 -0.171 0.000 1.037 153 T CA 1.739 63.632 62.100 -0.345 0.000 1.144 153 T CB -0.363 68.235 68.868 -0.450 0.000 0.864 153 T HN 0.182 nan 8.240 nan 0.000 0.444 154 D N 0.222 120.516 120.400 -0.177 0.000 2.178 154 D HA -0.062 4.578 4.640 -0.001 0.000 0.201 154 D C 2.290 178.575 176.300 -0.025 0.000 0.980 154 D CA 0.575 54.526 54.000 -0.082 0.000 0.842 154 D CB -0.479 40.268 40.800 -0.090 0.000 0.948 154 D HN 0.393 nan 8.370 nan 0.000 0.472 155 C N 0.301 119.559 119.300 -0.070 0.000 2.489 155 C HA -0.133 4.327 4.460 -0.001 0.000 0.279 155 C C 2.587 177.723 174.990 0.244 0.000 1.266 155 C CA 0.184 59.249 59.018 0.078 0.000 1.707 155 C CB -1.412 26.341 27.740 0.023 0.000 2.059 155 C HN 0.127 nan 8.230 nan 0.000 0.481 156 F N 2.152 122.166 119.950 0.106 0.000 2.202 156 F HA -0.068 4.459 4.527 -0.001 0.000 0.301 156 F C 2.176 177.971 175.800 -0.008 0.000 1.082 156 F CA 1.391 59.413 58.000 0.038 0.000 1.313 156 F CB -1.537 37.490 39.000 0.044 0.000 1.024 156 F HN 0.329 nan 8.300 nan 0.000 0.495 157 N N -0.911 117.904 118.700 0.192 0.000 2.519 157 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 157 N C 1.409 176.968 175.510 0.082 0.000 1.062 157 N CA 0.849 53.962 53.050 0.106 0.000 0.910 157 N CB -0.494 38.035 38.487 0.071 0.000 0.958 157 N HN 0.244 nan 8.380 nan 0.000 0.445 158 C N -0.044 119.318 119.300 0.103 0.000 3.038 158 C HA 0.350 4.810 4.460 -0.001 0.000 0.279 158 C C 1.010 176.008 174.990 0.013 0.000 1.276 158 C CA -0.931 58.151 59.018 0.107 0.000 1.697 158 C CB -0.840 27.021 27.740 0.201 0.000 2.032 158 C HN 0.255 nan 8.230 nan 0.000 0.636 159 L N 3.538 124.668 121.223 -0.156 0.000 2.483 159 L HA 0.183 4.522 4.340 -0.001 0.000 0.276 159 L C -1.634 175.119 176.870 -0.195 0.000 1.213 159 L CA -0.798 53.779 54.840 -0.439 0.000 0.843 159 L CB 0.255 42.084 42.059 -0.384 0.000 1.107 159 L HN 0.030 nan 8.230 nan 0.000 0.487 160 P HA 0.039 nan 4.420 nan 0.000 0.272 160 P C 0.156 177.421 177.300 -0.058 0.000 1.240 160 P CA -0.247 62.830 63.100 -0.038 0.000 0.791 160 P CB 1.196 32.915 31.700 0.033 0.000 0.978 161 I N -0.865 119.683 120.570 -0.036 0.000 3.526 161 I HA 0.271 4.441 4.170 -0.001 0.000 0.294 161 I C 1.214 177.281 176.117 -0.083 0.000 1.229 161 I CA 0.227 61.498 61.300 -0.048 0.000 1.408 161 I CB -0.814 37.180 38.000 -0.010 0.000 1.127 161 I HN 0.380 nan 8.210 nan 0.000 0.439 162 A N 0.316 123.073 122.820 -0.106 0.000 2.599 162 A HA 0.892 5.211 4.320 -0.001 0.000 0.290 162 A C -1.487 175.964 177.584 -0.223 0.000 1.101 162 A CA 0.000 51.889 52.037 -0.247 0.000 0.674 162 A CB 1.512 20.304 19.000 -0.348 0.000 1.277 162 A HN 0.118 nan 8.150 nan 0.000 0.419 163 A N -0.107 122.512 122.820 -0.335 0.000 2.572 163 A HA 0.801 5.121 4.320 -0.001 0.000 0.295 163 A C -1.418 176.026 177.584 -0.233 0.000 1.072 163 A CA -0.346 51.551 52.037 -0.232 0.000 0.691 163 A CB 0.985 19.862 19.000 -0.206 0.000 1.291 163 A HN 0.922 nan 8.150 nan 0.000 0.404 164 I N 1.598 122.096 120.570 -0.119 0.000 2.447 164 I HA 0.360 4.530 4.170 -0.001 0.000 0.287 164 I C -0.850 175.230 176.117 -0.062 0.000 1.023 164 I CA -0.902 60.377 61.300 -0.035 0.000 1.083 164 I CB 1.994 40.024 38.000 0.050 0.000 1.245 164 I HN 0.322 nan 8.210 nan 0.000 0.434 165 V N 5.569 125.452 119.914 -0.052 0.000 2.383 165 V HA 0.157 4.277 4.120 -0.001 0.000 0.275 165 V C 0.255 176.325 176.094 -0.040 0.000 1.036 165 V CA -0.342 61.918 62.300 -0.067 0.000 0.889 165 V CB 0.894 32.673 31.823 -0.075 0.000 0.985 165 V HN 0.819 nan 8.190 nan 0.000 0.459 166 D N 3.910 124.282 120.400 -0.047 0.000 2.701 166 D HA -0.222 4.418 4.640 -0.001 0.000 0.235 166 D C 0.928 177.217 176.300 -0.019 0.000 1.155 166 D CA 1.265 55.245 54.000 -0.034 0.000 0.649 166 D CB -0.626 40.152 40.800 -0.036 0.000 1.050 166 D HN 1.020 nan 8.370 nan 0.000 0.425 167 E N -2.161 118.033 120.200 -0.011 0.000 2.971 167 E HA -0.324 4.026 4.350 -0.001 0.000 0.271 167 E C 1.142 177.746 176.600 0.008 0.000 1.053 167 E CA 1.183 57.585 56.400 0.002 0.000 0.817 167 E CB -0.223 29.474 29.700 -0.006 0.000 1.410 167 E HN 0.324 nan 8.360 nan 0.000 0.445 168 K N -0.886 119.522 120.400 0.014 0.000 2.511 168 K HA 0.304 4.624 4.320 -0.001 0.000 0.206 168 K C 0.481 177.117 176.600 0.061 0.000 1.333 168 K CA 0.324 56.625 56.287 0.022 0.000 0.957 168 K CB 1.008 33.510 32.500 0.004 0.000 1.172 168 K HN 0.109 nan 8.250 nan 0.000 0.547 169 I N 1.819 122.429 120.570 0.066 0.000 2.354 169 I HA 0.247 4.417 4.170 -0.001 0.000 0.286 169 I C -0.718 175.484 176.117 0.142 0.000 1.007 169 I CA -1.018 60.343 61.300 0.101 0.000 1.167 169 I CB 0.965 38.991 38.000 0.044 0.000 1.320 169 I HN -0.166 nan 8.210 nan 0.000 0.458 170 F N 7.112 127.113 119.950 0.085 0.000 2.424 170 F HA 0.441 4.968 4.527 -0.001 0.000 0.356 170 F C -0.129 175.714 175.800 0.072 0.000 1.110 170 F CA -0.400 57.663 58.000 0.105 0.000 1.161 170 F CB 0.491 39.645 39.000 0.256 0.000 1.115 170 F HN 0.395 nan 8.300 nan 0.000 0.507 171 C N 5.615 124.604 119.300 -0.518 0.000 2.417 171 C HA 0.796 5.255 4.460 -0.001 0.000 0.324 171 C C -0.310 174.348 174.990 -0.554 0.000 1.240 171 C CA -0.973 57.822 59.018 -0.373 0.000 1.632 171 C CB -0.300 27.305 27.740 -0.225 0.000 2.241 171 C HN 1.094 nan 8.230 nan 0.000 0.499 172 C N 1.206 120.331 119.300 -0.291 0.000 3.295 172 C HA 0.562 5.021 4.460 -0.001 0.000 0.341 172 C C 0.966 175.906 174.990 -0.084 0.000 1.418 172 C CA -0.481 58.416 59.018 -0.202 0.000 1.240 172 C CB 0.565 28.212 27.740 -0.155 0.000 1.562 172 C HN 0.995 nan 8.230 nan 0.000 0.457 173 H N 0.641 119.616 119.070 -0.158 0.000 2.294 173 H HA 0.247 4.803 4.556 -0.001 0.000 0.306 173 H C 1.755 176.977 175.328 -0.176 0.000 1.065 173 H CA 3.098 59.034 56.048 -0.187 0.000 1.343 173 H CB -0.254 29.341 29.762 -0.278 0.000 1.396 173 H HN 0.909 nan 8.280 nan 0.000 0.506 174 G N -1.512 107.141 108.800 -0.244 0.000 2.670 174 G HA2 0.431 4.391 3.960 -0.001 0.000 0.219 174 G HA3 0.431 4.391 3.960 -0.001 0.000 0.219 174 G C 0.441 175.369 174.900 0.047 0.000 1.342 174 G CA 0.444 45.400 45.100 -0.239 0.000 0.902 174 G HN 0.787 nan 8.290 nan 0.000 0.553 175 G N -1.507 107.354 108.800 0.102 0.000 2.435 175 G HA2 0.410 4.369 3.960 -0.001 0.000 0.296 175 G HA3 0.410 4.369 3.960 -0.001 0.000 0.296 175 G C -0.975 173.806 174.900 -0.199 0.000 1.240 175 G CA -0.760 44.392 45.100 0.086 0.000 0.872 175 G HN 0.374 nan 8.290 nan 0.000 0.480 176 L N 0.271 121.008 121.223 -0.810 0.000 2.475 176 L HA 0.616 4.956 4.340 -0.001 0.000 0.250 176 L C 0.753 177.569 176.870 -0.090 0.000 1.224 176 L CA -0.274 54.186 54.840 -0.634 0.000 0.821 176 L CB 1.221 42.675 42.059 -1.007 0.000 1.141 176 L HN 0.553 nan 8.230 nan 0.000 0.494 177 S N -0.537 115.177 115.700 0.023 0.000 2.540 177 S HA 0.468 4.938 4.470 -0.001 0.000 0.275 177 S C -2.142 172.297 174.600 -0.268 0.000 1.123 177 S CA -1.277 56.895 58.200 -0.046 0.000 0.907 177 S CB 1.990 65.168 63.200 -0.037 0.000 1.081 177 S HN 0.387 nan 8.310 nan 0.000 0.476 178 P HA 0.069 nan 4.420 nan 0.000 0.234 178 P C 0.102 177.182 177.300 -0.366 0.000 1.167 178 P CA 0.722 63.236 63.100 -0.975 0.000 0.763 178 P CB 0.114 30.819 31.700 -1.657 0.000 0.835 179 D N -0.646 119.608 120.400 -0.244 0.000 2.354 179 D HA 0.036 4.676 4.640 -0.001 0.000 0.209 179 D C 0.694 176.976 176.300 -0.031 0.000 1.015 179 D CA 0.064 53.998 54.000 -0.109 0.000 0.867 179 D CB 0.039 40.794 40.800 -0.075 0.000 0.933 179 D HN 0.145 nan 8.370 nan 0.000 0.520 180 L N 1.916 123.130 121.223 -0.014 0.000 2.433 180 L HA 0.088 4.428 4.340 -0.001 0.000 0.284 180 L C 0.928 177.865 176.870 0.112 0.000 1.120 180 L CA 0.551 55.413 54.840 0.037 0.000 0.879 180 L CB 0.445 42.497 42.059 -0.011 0.000 1.232 180 L HN -0.159 nan 8.230 nan 0.000 0.454 181 Q N 2.026 121.896 119.800 0.118 0.000 2.431 181 Q HA 0.248 4.588 4.340 -0.001 0.000 0.244 181 Q C 0.069 176.212 176.000 0.237 0.000 0.880 181 Q CA 0.446 56.342 55.803 0.156 0.000 0.954 181 Q CB 0.663 29.453 28.738 0.087 0.000 1.105 181 Q HN 0.760 nan 8.270 nan 0.000 0.558 182 S N -1.430 114.389 115.700 0.197 0.000 2.579 182 S HA 0.339 4.809 4.470 -0.001 0.000 0.272 182 S C 0.473 175.137 174.600 0.107 0.000 1.141 182 S CA -0.733 57.615 58.200 0.248 0.000 0.843 182 S CB 1.275 64.565 63.200 0.151 0.000 1.122 182 S HN -0.070 nan 8.310 nan 0.000 0.468 183 M N 1.247 120.886 119.600 0.064 0.000 2.279 183 M HA 0.006 4.485 4.480 -0.001 0.000 0.264 183 M C 1.592 177.934 176.300 0.070 0.000 1.062 183 M CA 1.310 56.632 55.300 0.036 0.000 1.099 183 M CB -1.507 31.117 32.600 0.042 0.000 1.394 183 M HN 0.755 nan 8.290 nan 0.000 0.426 184 E N 0.493 120.736 120.200 0.072 0.000 2.160 184 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 184 E C 1.952 178.587 176.600 0.058 0.000 0.991 184 E CA 0.984 57.421 56.400 0.061 0.000 0.810 184 E CB -0.371 29.362 29.700 0.054 0.000 0.742 184 E HN 0.631 nan 8.360 nan 0.000 0.466 185 Q N -0.094 119.742 119.800 0.061 0.000 2.170 185 Q HA -0.077 4.263 4.340 -0.001 0.000 0.203 185 Q C 2.288 178.323 176.000 0.058 0.000 0.976 185 Q CA 0.900 56.736 55.803 0.054 0.000 0.858 185 Q CB -0.034 28.736 28.738 0.053 0.000 0.907 185 Q HN 0.337 nan 8.270 nan 0.000 0.433 186 I N -0.043 120.570 120.570 0.071 0.000 2.333 186 I HA -0.212 3.958 4.170 -0.001 0.000 0.246 186 I C 2.217 178.374 176.117 0.067 0.000 1.106 186 I CA 0.817 62.165 61.300 0.080 0.000 1.411 186 I CB -0.224 37.848 38.000 0.119 0.000 1.082 186 I HN 0.110 nan 8.210 nan 0.000 0.420 187 R N 0.854 121.393 120.500 0.065 0.000 2.127 187 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 187 R C 2.094 178.424 176.300 0.050 0.000 1.134 187 R CA 1.055 57.189 56.100 0.056 0.000 0.975 187 R CB -0.293 30.039 30.300 0.054 0.000 0.865 187 R HN 0.388 nan 8.270 nan 0.000 0.447 188 R N 0.488 121.016 120.500 0.048 0.000 2.323 188 R HA 0.127 4.467 4.340 -0.001 0.000 0.198 188 R C 0.474 176.798 176.300 0.041 0.000 0.988 188 R CA 0.164 56.289 56.100 0.042 0.000 1.041 188 R CB -0.023 30.300 30.300 0.038 0.000 0.926 188 R HN 0.167 nan 8.270 nan 0.000 0.476 189 I N 2.176 122.772 120.570 0.044 0.000 2.598 189 I HA -0.039 4.131 4.170 -0.001 0.000 0.284 189 I C 0.567 176.709 176.117 0.042 0.000 1.140 189 I CA 0.428 61.754 61.300 0.043 0.000 1.420 189 I CB 0.630 38.657 38.000 0.045 0.000 1.387 189 I HN -0.085 nan 8.210 nan 0.000 0.553 190 M N 6.889 126.513 119.600 0.040 0.000 2.249 190 M HA 0.446 4.925 4.480 -0.001 0.000 0.351 190 M C -0.188 176.138 176.300 0.042 0.000 1.180 190 M CA -0.087 55.237 55.300 0.040 0.000 1.127 190 M CB 1.132 33.754 32.600 0.035 0.000 1.546 190 M HN 0.480 nan 8.290 nan 0.000 0.461 191 R N 1.423 121.951 120.500 0.046 0.000 2.807 191 R HA 0.631 4.970 4.340 -0.001 0.000 0.276 191 R C -2.520 173.809 176.300 0.049 0.000 0.979 191 R CA -1.772 54.359 56.100 0.051 0.000 0.928 191 R CB 1.119 31.456 30.300 0.062 0.000 1.191 191 R HN 0.404 nan 8.270 nan 0.000 0.471 192 P HA 0.146 nan 4.420 nan 0.000 0.272 192 P C -0.872 176.454 177.300 0.044 0.000 1.223 192 P CA -0.233 62.897 63.100 0.050 0.000 0.784 192 P CB 0.893 32.618 31.700 0.043 0.000 0.923 193 T N 0.277 114.859 114.554 0.047 0.000 3.105 193 T HA 0.350 4.700 4.350 -0.001 0.000 0.321 193 T C -1.275 173.457 174.700 0.053 0.000 1.135 193 T CA -0.797 61.331 62.100 0.046 0.000 1.053 193 T CB 0.567 69.462 68.868 0.044 0.000 1.133 193 T HN 0.481 nan 8.240 nan 0.000 0.463 194 D N 2.407 122.839 120.400 0.054 0.000 2.506 194 D HA 0.377 5.017 4.640 -0.001 0.000 0.272 194 D C -0.076 176.266 176.300 0.069 0.000 1.214 194 D CA -0.591 53.449 54.000 0.066 0.000 1.067 194 D CB 0.761 41.599 40.800 0.063 0.000 1.117 194 D HN 0.310 nan 8.370 nan 0.000 0.578 195 V N 1.577 121.543 119.914 0.086 0.000 2.233 195 V HA 0.147 4.267 4.120 -0.001 0.000 0.261 195 V C -1.128 175.012 176.094 0.078 0.000 1.076 195 V CA -0.905 61.449 62.300 0.091 0.000 1.001 195 V CB 0.365 32.267 31.823 0.131 0.000 1.206 195 V HN 0.565 nan 8.190 nan 0.000 0.468 196 P HA -0.012 nan 4.420 nan 0.000 0.218 196 P C -0.022 177.293 177.300 0.026 0.000 1.149 196 P CA 1.096 64.221 63.100 0.041 0.000 0.817 196 P CB 0.663 32.385 31.700 0.037 0.000 0.785 197 D N -0.440 119.976 120.400 0.027 0.000 2.419 197 D HA 0.159 4.798 4.640 -0.001 0.000 0.234 197 D C 0.248 176.554 176.300 0.010 0.000 1.014 197 D CA -0.509 53.499 54.000 0.013 0.000 0.919 197 D CB 1.395 42.204 40.800 0.016 0.000 1.366 197 D HN 0.202 nan 8.370 nan 0.000 0.490 198 Q N -0.194 119.601 119.800 -0.009 0.000 2.535 198 Q HA 0.500 4.840 4.340 -0.001 0.000 0.228 198 Q C 0.418 176.433 176.000 0.024 0.000 1.062 198 Q CA -0.533 55.260 55.803 -0.016 0.000 0.967 198 Q CB 0.716 29.430 28.738 -0.040 0.000 1.273 198 Q HN 0.622 nan 8.270 nan 0.000 0.554 199 G N -0.329 108.503 108.800 0.054 0.000 2.298 199 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.309 199 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.309 199 G C -0.219 174.723 174.900 0.071 0.000 1.279 199 G CA -0.307 44.830 45.100 0.060 0.000 1.042 199 G HN 0.726 nan 8.290 nan 0.000 0.480 200 L N 0.084 121.335 121.223 0.046 0.000 1.963 200 L HA -0.006 4.334 4.340 -0.001 0.000 0.220 200 L C 2.746 179.657 176.870 0.069 0.000 1.076 200 L CA 3.421 58.288 54.840 0.046 0.000 0.772 200 L CB -0.885 41.195 42.059 0.034 0.000 0.892 200 L HN 0.990 nan 8.230 nan 0.000 0.435 201 L N -0.576 120.688 121.223 0.068 0.000 2.042 201 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 201 L C 2.731 179.668 176.870 0.113 0.000 1.076 201 L CA 2.131 57.017 54.840 0.076 0.000 0.749 201 L CB -1.140 40.958 42.059 0.065 0.000 0.893 201 L HN 0.684 nan 8.230 nan 0.000 0.432 202 C N -0.090 119.289 119.300 0.131 0.000 2.413 202 C HA -0.179 4.280 4.460 -0.001 0.000 0.276 202 C C 2.494 177.644 174.990 0.267 0.000 1.236 202 C CA 1.296 60.438 59.018 0.206 0.000 1.735 202 C CB -1.104 26.698 27.740 0.103 0.000 2.031 202 C HN 0.651 nan 8.230 nan 0.000 0.474 203 D N 0.589 121.105 120.400 0.192 0.000 2.117 203 D HA -0.094 4.545 4.640 -0.001 0.000 0.197 203 D C 2.115 178.522 176.300 0.179 0.000 0.987 203 D CA 1.223 55.357 54.000 0.223 0.000 0.829 203 D CB -0.576 40.350 40.800 0.209 0.000 0.961 203 D HN 0.532 nan 8.370 nan 0.000 0.460 204 L N -0.057 121.236 121.223 0.117 0.000 2.191 204 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 204 L C 1.904 178.791 176.870 0.029 0.000 1.103 204 L CA 0.457 55.339 54.840 0.070 0.000 0.769 204 L CB -0.046 42.052 42.059 0.065 0.000 0.908 204 L HN 0.051 nan 8.230 nan 0.000 0.438 205 L N -2.839 118.405 121.223 0.035 0.000 2.477 205 L HA 0.002 4.342 4.340 -0.001 0.000 0.220 205 L C 1.291 177.946 176.870 -0.358 0.000 1.106 205 L CA 1.298 56.061 54.840 -0.129 0.000 0.851 205 L CB -0.283 41.689 42.059 -0.145 0.000 0.994 205 L HN 0.244 nan 8.230 nan 0.000 0.462 206 W N -1.745 119.488 121.300 -0.111 0.000 2.835 206 W HA 0.245 4.905 4.660 -0.001 0.000 0.278 206 W C 1.398 177.991 176.519 0.123 0.000 1.075 206 W CA 0.154 57.467 57.345 -0.054 0.000 1.439 206 W CB -0.043 29.454 29.460 0.062 0.000 0.927 206 W HN -0.095 nan 8.180 nan 0.000 0.604 207 S N 1.401 117.324 115.700 0.372 0.000 2.576 207 S HA 0.176 4.646 4.470 -0.001 0.000 0.272 207 S C -0.231 174.626 174.600 0.428 0.000 1.352 207 S CA 0.004 58.472 58.200 0.447 0.000 1.021 207 S CB 0.977 64.507 63.200 0.551 0.000 0.887 207 S HN 0.035 nan 8.310 nan 0.000 0.542 208 D N 1.669 122.249 120.400 0.300 0.000 2.671 208 D HA 0.492 5.132 4.640 -0.001 0.000 0.232 208 D C -2.794 173.159 176.300 -0.579 0.000 1.114 208 D CA -1.348 52.628 54.000 -0.039 0.000 0.858 208 D CB 2.223 42.983 40.800 -0.065 0.000 1.544 208 D HN 0.395 nan 8.370 nan 0.000 0.471 209 P HA 0.173 nan 4.420 nan 0.000 0.277 209 P C -0.848 176.097 177.300 -0.591 0.000 1.240 209 P CA -0.185 62.179 63.100 -1.227 0.000 0.798 209 P CB 1.702 32.855 31.700 -0.912 0.000 0.979 210 D N 1.464 121.625 120.400 -0.398 0.000 2.896 210 D HA 0.139 4.778 4.640 -0.001 0.000 0.241 210 D C 0.561 176.819 176.300 -0.070 0.000 1.188 210 D CA -0.490 53.413 54.000 -0.161 0.000 0.879 210 D CB 1.880 42.616 40.800 -0.106 0.000 1.553 210 D HN 0.151 nan 8.370 nan 0.000 0.515 211 K N 1.573 121.977 120.400 0.007 0.000 2.155 211 K HA -0.039 4.281 4.320 -0.001 0.000 0.203 211 K C 0.868 177.470 176.600 0.003 0.000 1.052 211 K CA 0.740 57.042 56.287 0.024 0.000 0.948 211 K CB 0.424 32.951 32.500 0.045 0.000 0.728 211 K HN 0.360 nan 8.250 nan 0.000 0.448 212 D N 0.465 120.865 120.400 -0.000 0.000 2.269 212 D HA -0.046 4.594 4.640 -0.001 0.000 0.208 212 D C 0.419 176.718 176.300 -0.001 0.000 0.963 212 D CA 0.735 54.735 54.000 0.001 0.000 0.864 212 D CB 0.226 41.030 40.800 0.006 0.000 0.936 212 D HN -0.079 nan 8.370 nan 0.000 0.505 213 V N 1.037 120.945 119.914 -0.009 0.000 2.715 213 V HA 0.191 4.311 4.120 -0.001 0.000 0.310 213 V C 1.215 177.287 176.094 -0.037 0.000 1.054 213 V CA -0.555 61.739 62.300 -0.011 0.000 0.928 213 V CB 2.738 34.565 31.823 0.007 0.000 1.007 213 V HN -0.098 nan 8.190 nan 0.000 0.437 214 L N 2.148 123.349 121.223 -0.038 0.000 2.249 214 L HA 0.216 4.556 4.340 -0.001 0.000 0.207 214 L C 1.705 178.505 176.870 -0.117 0.000 1.090 214 L CA 1.426 56.231 54.840 -0.057 0.000 0.802 214 L CB -0.125 41.911 42.059 -0.038 0.000 0.947 214 L HN 0.864 nan 8.230 nan 0.000 0.453 215 G N -1.273 107.453 108.800 -0.122 0.000 3.434 215 G HA2 0.070 4.030 3.960 -0.001 0.000 0.192 215 G HA3 0.070 4.030 3.960 -0.001 0.000 0.192 215 G C -1.323 173.355 174.900 -0.371 0.000 1.704 215 G CA -0.499 44.450 45.100 -0.251 0.000 0.936 215 G HN 0.043 nan 8.290 nan 0.000 0.623 216 W N 0.236 121.560 121.300 0.040 0.000 2.469 216 W HA 0.630 5.290 4.660 -0.001 0.000 0.320 216 W C 0.436 177.000 176.519 0.075 0.000 1.086 216 W CA -0.221 57.152 57.345 0.047 0.000 1.211 216 W CB 1.786 31.209 29.460 -0.062 0.000 1.298 216 W HN 0.623 nan 8.180 nan 0.000 0.525 217 G N 1.022 110.039 108.800 0.361 0.000 2.816 217 G HA2 0.550 4.510 3.960 -0.001 0.000 0.288 217 G HA3 0.550 4.510 3.960 -0.001 0.000 0.288 217 G C -1.395 173.686 174.900 0.302 0.000 1.334 217 G CA -0.942 44.310 45.100 0.254 0.000 0.978 217 G HN 0.415 nan 8.290 nan 0.000 0.493 218 E N 0.698 121.014 120.200 0.193 0.000 2.259 218 E HA 0.143 4.492 4.350 -0.001 0.000 0.281 218 E C -0.533 176.131 176.600 0.107 0.000 1.027 218 E CA -0.467 56.023 56.400 0.151 0.000 0.838 218 E CB 1.316 31.073 29.700 0.095 0.000 1.066 218 E HN 0.319 nan 8.360 nan 0.000 0.401 219 N N 2.707 121.451 118.700 0.073 0.000 2.422 219 N HA 0.025 4.765 4.740 -0.001 0.000 0.266 219 N C -0.281 175.238 175.510 0.014 0.000 1.007 219 N CA -0.237 52.844 53.050 0.052 0.000 0.941 219 N CB 1.090 39.611 38.487 0.057 0.000 1.115 219 N HN 0.381 nan 8.380 nan 0.000 0.492 220 D N 2.768 123.181 120.400 0.021 0.000 2.351 220 D HA -0.077 4.563 4.640 -0.001 0.000 0.216 220 D C 1.264 177.570 176.300 0.010 0.000 0.968 220 D CA 0.756 54.763 54.000 0.012 0.000 0.899 220 D CB 0.311 41.120 40.800 0.015 0.000 0.907 220 D HN 0.559 nan 8.370 nan 0.000 0.514 221 R N -0.274 120.240 120.500 0.023 0.000 2.189 221 R HA 0.022 4.361 4.340 -0.001 0.000 0.223 221 R C 1.564 177.831 176.300 -0.055 0.000 1.092 221 R CA 0.868 56.988 56.100 0.034 0.000 0.989 221 R CB 0.034 30.418 30.300 0.140 0.000 0.876 221 R HN 0.203 nan 8.270 nan 0.000 0.457 222 G N 0.265 109.011 108.800 -0.090 0.000 2.175 222 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 222 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 222 G C -0.201 174.560 174.900 -0.233 0.000 0.982 222 G CA 0.052 45.072 45.100 -0.133 0.000 0.641 222 G HN 0.300 nan 8.290 nan 0.000 0.527 223 V N -1.030 118.706 119.914 -0.297 0.000 3.147 223 V HA 0.830 4.950 4.120 -0.001 0.000 0.306 223 V C 0.822 176.698 176.094 -0.364 0.000 1.209 223 V CA 1.208 63.251 62.300 -0.428 0.000 1.023 223 V CB 1.457 32.824 31.823 -0.760 0.000 1.059 223 V HN 2.195 nan 8.190 nan 0.000 0.435 224 S N 2.887 118.307 115.700 -0.466 0.000 3.368 224 S HA -0.151 4.319 4.470 -0.001 0.000 0.632 224 S C -0.676 173.470 174.600 -0.756 0.000 2.690 224 S CA 1.656 59.564 58.200 -0.487 0.000 3.124 224 S CB -1.139 62.069 63.200 0.012 0.000 0.317 224 S HN 1.586 nan 8.310 nan 0.000 1.617 225 F N -0.123 119.926 119.950 0.165 0.000 2.824 225 F HA 0.664 5.190 4.527 -0.001 0.000 0.330 225 F C 0.562 176.552 175.800 0.318 0.000 1.175 225 F CA -0.039 58.098 58.000 0.229 0.000 0.974 225 F CB 1.189 40.358 39.000 0.282 0.000 1.430 225 F HN 0.761 nan 8.300 nan 0.000 0.507 226 T N -0.847 114.030 114.554 0.538 0.000 2.912 226 T HA 0.825 5.175 4.350 -0.001 0.000 0.288 226 T C -1.116 173.802 174.700 0.363 0.000 1.030 226 T CA -0.635 61.642 62.100 0.295 0.000 1.020 226 T CB 1.653 70.575 68.868 0.090 0.000 1.056 226 T HN 0.547 nan 8.240 nan 0.000 0.480 227 F N -0.959 119.001 119.950 0.016 0.000 2.576 227 F HA 0.886 5.413 4.527 -0.001 0.000 0.313 227 F C 0.125 175.787 175.800 -0.230 0.000 1.078 227 F CA -1.317 56.501 58.000 -0.304 0.000 0.921 227 F CB 1.091 39.766 39.000 -0.542 0.000 1.232 227 F HN 0.928 nan 8.300 nan 0.000 0.459 228 G N 0.189 108.884 108.800 -0.174 0.000 2.613 228 G HA2 0.511 4.471 3.960 -0.001 0.000 0.303 228 G HA3 0.511 4.471 3.960 -0.001 0.000 0.303 228 G C 0.513 175.391 174.900 -0.036 0.000 1.312 228 G CA -0.668 44.362 45.100 -0.117 0.000 1.036 228 G HN 1.083 nan 8.290 nan 0.000 0.513 229 A N -1.091 121.723 122.820 -0.011 0.000 1.972 229 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 229 A C 2.001 179.595 177.584 0.017 0.000 1.169 229 A CA 2.170 54.225 52.037 0.031 0.000 0.635 229 A CB -0.500 18.518 19.000 0.031 0.000 0.810 229 A HN 0.753 nan 8.150 nan 0.000 0.446 230 E N -0.261 119.921 120.200 -0.030 0.000 2.072 230 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 230 E C 1.865 178.436 176.600 -0.048 0.000 0.985 230 E CA 1.285 57.662 56.400 -0.040 0.000 0.801 230 E CB -0.108 29.558 29.700 -0.056 0.000 0.750 230 E HN 0.319 nan 8.360 nan 0.000 0.452 231 V N 0.577 120.416 119.914 -0.126 0.000 2.287 231 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 231 V C 2.426 178.508 176.094 -0.020 0.000 1.053 231 V CA 1.564 63.756 62.300 -0.180 0.000 1.027 231 V CB -0.341 31.158 31.823 -0.541 0.000 0.646 231 V HN 0.220 nan 8.190 nan 0.000 0.447 232 V N 0.264 120.209 119.914 0.052 0.000 2.343 232 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 232 V C 2.702 178.928 176.094 0.219 0.000 1.051 232 V CA 2.046 64.441 62.300 0.158 0.000 1.036 232 V CB -1.229 30.725 31.823 0.218 0.000 0.654 232 V HN 0.567 nan 8.190 nan 0.000 0.451 233 A N -0.218 122.697 122.820 0.158 0.000 1.883 233 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 233 A C 2.306 180.009 177.584 0.200 0.000 1.186 233 A CA 2.105 54.253 52.037 0.184 0.000 0.624 233 A CB -0.472 18.560 19.000 0.053 0.000 0.822 233 A HN 0.548 nan 8.150 nan 0.000 0.444 234 K N -1.664 118.799 120.400 0.106 0.000 2.057 234 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 234 K C 1.811 178.508 176.600 0.162 0.000 1.049 234 K CA 1.589 57.930 56.287 0.090 0.000 0.931 234 K CB -0.358 32.182 32.500 0.067 0.000 0.714 234 K HN 0.514 nan 8.250 nan 0.000 0.440 235 F N 2.008 121.995 119.950 0.061 0.000 2.075 235 F HA -0.177 4.350 4.527 -0.001 0.000 0.297 235 F C 1.829 177.711 175.800 0.136 0.000 1.113 235 F CA 1.365 59.415 58.000 0.083 0.000 1.218 235 F CB -0.336 38.642 39.000 -0.036 0.000 0.984 235 F HN -0.119 nan 8.300 nan 0.000 0.472 236 L N -0.564 120.715 121.223 0.094 0.000 2.042 236 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 236 L C 2.522 179.310 176.870 -0.137 0.000 1.076 236 L CA 1.761 56.569 54.840 -0.053 0.000 0.749 236 L CB -1.099 41.012 42.059 0.086 0.000 0.893 236 L HN 0.213 nan 8.230 nan 0.000 0.432 237 H N -0.566 118.457 119.070 -0.078 0.000 2.357 237 H HA -0.150 4.406 4.556 -0.001 0.000 0.301 237 H C 2.237 177.466 175.328 -0.166 0.000 1.082 237 H CA 1.376 57.369 56.048 -0.091 0.000 1.342 237 H CB -0.029 29.700 29.762 -0.055 0.000 1.389 237 H HN 0.168 nan 8.280 nan 0.000 0.511 238 K N 0.265 120.591 120.400 -0.124 0.000 2.097 238 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 238 K C 0.462 176.713 176.600 -0.581 0.000 1.049 238 K CA 1.570 57.642 56.287 -0.358 0.000 0.933 238 K CB 0.057 32.276 32.500 -0.468 0.000 0.717 238 K HN 0.473 nan 8.250 nan 0.000 0.442 239 H N -0.477 118.413 119.070 -0.300 0.000 2.505 239 H HA 0.126 4.682 4.556 -0.001 0.000 0.286 239 H C -0.742 174.450 175.328 -0.227 0.000 1.072 239 H CA 0.211 56.081 56.048 -0.297 0.000 1.141 239 H CB 0.427 29.899 29.762 -0.483 0.000 1.550 239 H HN 0.284 nan 8.280 nan 0.000 0.547 240 D N 0.977 121.290 120.400 -0.145 0.000 2.697 240 D HA -0.183 4.457 4.640 -0.001 0.000 0.235 240 D C -0.911 175.326 176.300 -0.106 0.000 1.167 240 D CA 0.419 54.342 54.000 -0.128 0.000 0.656 240 D CB -0.958 39.790 40.800 -0.088 0.000 1.025 240 D HN 0.416 nan 8.370 nan 0.000 0.419 241 L N 0.005 121.151 121.223 -0.128 0.000 2.313 241 L HA 0.529 4.869 4.340 -0.001 0.000 0.268 241 L C 1.162 177.999 176.870 -0.055 0.000 1.010 241 L CA -1.060 53.742 54.840 -0.062 0.000 0.814 241 L CB 1.411 43.446 42.059 -0.040 0.000 1.304 241 L HN -0.150 nan 8.230 nan 0.000 0.441 242 D N 0.310 120.714 120.400 0.006 0.000 2.423 242 D HA 0.283 4.923 4.640 -0.001 0.000 0.212 242 D C -0.418 175.935 176.300 0.088 0.000 1.060 242 D CA 0.530 54.541 54.000 0.017 0.000 0.872 242 D CB 1.383 42.191 40.800 0.014 0.000 1.012 242 D HN 0.093 nan 8.370 nan 0.000 0.503 243 L N 0.286 121.591 121.223 0.138 0.000 2.556 243 L HA 0.433 4.773 4.340 -0.001 0.000 0.257 243 L C -1.939 175.087 176.870 0.261 0.000 0.955 243 L CA -0.606 54.355 54.840 0.201 0.000 0.850 243 L CB 2.488 44.664 42.059 0.194 0.000 1.398 243 L HN -0.249 nan 8.230 nan 0.000 0.412 244 I N 3.164 123.910 120.570 0.292 0.000 2.354 244 I HA 0.417 4.587 4.170 -0.001 0.000 0.292 244 I C -0.894 175.366 176.117 0.239 0.000 0.989 244 I CA -0.568 60.924 61.300 0.321 0.000 1.188 244 I CB 1.650 39.839 38.000 0.316 0.000 1.342 244 I HN 0.621 nan 8.210 nan 0.000 0.457 245 C N 7.884 127.286 119.300 0.171 0.000 2.301 245 C HA 0.789 5.249 4.460 -0.001 0.000 0.323 245 C C -0.008 175.009 174.990 0.045 0.000 1.265 245 C CA -0.396 58.684 59.018 0.102 0.000 1.503 245 C CB -0.014 27.760 27.740 0.056 0.000 2.195 245 C HN 0.976 nan 8.230 nan 0.000 0.477 246 R N 5.051 125.575 120.500 0.040 0.000 2.947 246 R HA 0.998 5.338 4.340 -0.001 0.000 0.253 246 R C -0.366 175.902 176.300 -0.052 0.000 1.208 246 R CA -0.094 55.993 56.100 -0.022 0.000 1.012 246 R CB 0.742 31.042 30.300 0.000 0.000 1.267 246 R HN 0.656 nan 8.270 nan 0.000 0.473 247 A N -1.566 121.165 122.820 -0.149 0.000 3.141 247 A HA 0.503 4.823 4.320 -0.001 0.000 0.187 247 A C 0.159 177.646 177.584 -0.162 0.000 1.089 247 A CA 0.730 52.692 52.037 -0.126 0.000 1.284 247 A CB -0.718 18.203 19.000 -0.131 0.000 1.762 247 A HN 1.046 nan 8.150 nan 0.000 0.626 248 H N -1.221 117.586 119.070 -0.438 0.000 4.820 248 H HA -0.176 4.379 4.556 -0.001 0.000 0.092 248 H C 0.230 175.479 175.328 -0.131 0.000 0.591 248 H CA 2.280 58.101 56.048 -0.377 0.000 1.165 248 H CB -0.982 28.443 29.762 -0.562 0.000 0.547 248 H HN 0.575 nan 8.280 nan 0.000 0.670 249 Q N 0.700 120.407 119.800 -0.155 0.000 2.293 249 Q HA 0.536 4.876 4.340 -0.001 0.000 0.261 249 Q C -0.423 175.301 176.000 -0.461 0.000 0.960 249 Q CA -0.420 55.196 55.803 -0.311 0.000 0.882 249 Q CB 2.684 31.253 28.738 -0.282 0.000 1.275 249 Q HN 0.147 nan 8.270 nan 0.000 0.445 250 V N 3.636 123.025 119.914 -0.875 0.000 2.479 250 V HA 0.110 4.230 4.120 -0.001 0.000 0.281 250 V C 0.165 175.869 176.094 -0.650 0.000 1.031 250 V CA -0.224 61.189 62.300 -1.480 0.000 1.038 250 V CB 0.289 31.201 31.823 -1.519 0.000 0.981 250 V HN 0.532 nan 8.190 nan 0.000 0.478 251 V N 1.688 121.324 119.914 -0.462 0.000 2.540 251 V HA 0.495 4.614 4.120 -0.001 0.000 0.302 251 V C 0.952 176.977 176.094 -0.115 0.000 1.035 251 V CA -0.625 61.570 62.300 -0.175 0.000 0.873 251 V CB 1.619 33.393 31.823 -0.081 0.000 0.992 251 V HN 0.815 nan 8.190 nan 0.000 0.428 252 E N 2.013 122.174 120.200 -0.065 0.000 2.147 252 E HA -0.267 4.082 4.350 -0.001 0.000 0.199 252 E C 0.950 177.533 176.600 -0.027 0.000 1.005 252 E CA 2.239 58.628 56.400 -0.019 0.000 0.810 252 E CB 0.237 29.920 29.700 -0.029 0.000 0.736 252 E HN 0.910 nan 8.360 nan 0.000 0.460 253 D N -1.869 118.473 120.400 -0.096 0.000 2.340 253 D HA 0.104 4.744 4.640 -0.001 0.000 0.217 253 D C 1.067 177.362 176.300 -0.009 0.000 1.081 253 D CA 0.761 54.702 54.000 -0.098 0.000 0.842 253 D CB 1.015 41.659 40.800 -0.261 0.000 0.934 253 D HN 0.434 nan 8.370 nan 0.000 0.511 254 G N 1.172 109.996 108.800 0.040 0.000 2.336 254 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.233 254 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.233 254 G C 0.152 175.158 174.900 0.178 0.000 1.053 254 G CA 0.587 45.782 45.100 0.159 0.000 0.625 254 G HN 0.432 nan 8.290 nan 0.000 0.511 255 Y N -0.251 119.975 120.300 -0.124 0.000 2.562 255 Y HA 0.861 5.411 4.550 -0.000 0.000 0.345 255 Y C -0.799 174.896 175.900 -0.342 0.000 1.045 255 Y CA -1.314 56.629 58.100 -0.262 0.000 1.028 255 Y CB 1.376 39.530 38.460 -0.509 0.000 1.297 255 Y HN 0.335 nan 8.280 nan 0.000 0.463 256 E N 2.462 122.417 120.200 -0.408 0.000 2.381 256 E HA 0.420 4.770 4.350 -0.001 0.000 0.286 256 E C -2.150 174.204 176.600 -0.410 0.000 0.960 256 E CA -0.670 55.426 56.400 -0.506 0.000 0.793 256 E CB 1.637 31.114 29.700 -0.372 0.000 1.225 256 E HN 0.577 nan 8.360 nan 0.000 0.420 257 F N 2.879 122.663 119.950 -0.278 0.000 2.375 257 F HA 0.537 5.064 4.527 -0.001 0.000 0.333 257 F C -0.068 175.512 175.800 -0.366 0.000 1.104 257 F CA 0.150 58.082 58.000 -0.113 0.000 1.149 257 F CB 0.668 39.633 39.000 -0.058 0.000 1.190 257 F HN 0.324 nan 8.300 nan 0.000 0.533 258 F N -0.102 119.961 119.950 0.188 0.000 2.650 258 F HA 0.584 5.110 4.527 -0.001 0.000 0.320 258 F C 0.271 176.127 175.800 0.095 0.000 1.091 258 F CA -1.362 56.684 58.000 0.077 0.000 0.962 258 F CB 1.286 40.283 39.000 -0.005 0.000 1.363 258 F HN 0.503 nan 8.300 nan 0.000 0.482 259 A N 1.570 124.535 122.820 0.243 0.000 2.610 259 A HA -0.205 4.114 4.320 -0.001 0.000 0.299 259 A C 0.470 178.130 177.584 0.126 0.000 1.487 259 A CA 0.931 53.061 52.037 0.155 0.000 0.743 259 A CB -2.449 16.658 19.000 0.178 0.000 1.070 259 A HN 0.899 nan 8.150 nan 0.000 0.439 260 K N -1.626 118.824 120.400 0.083 0.000 3.148 260 K HA -0.238 4.082 4.320 -0.001 0.000 0.267 260 K C 0.673 177.300 176.600 0.045 0.000 0.996 260 K CA 1.260 57.573 56.287 0.043 0.000 0.737 260 K CB -1.861 30.659 32.500 0.034 0.000 1.308 260 K HN 1.177 nan 8.250 nan 0.000 0.470 261 R N -1.843 118.705 120.500 0.080 0.000 3.953 261 R HA -0.320 4.020 4.340 -0.001 0.000 0.340 261 R C 0.407 176.810 176.300 0.171 0.000 1.195 261 R CA 1.651 57.789 56.100 0.063 0.000 0.929 261 R CB -1.587 28.560 30.300 -0.255 0.000 1.402 261 R HN 0.649 nan 8.270 nan 0.000 0.540 262 Q N 0.171 120.096 119.800 0.208 0.000 2.425 262 Q HA 0.216 4.555 4.340 -0.001 0.000 0.204 262 Q C 0.686 176.861 176.000 0.292 0.000 0.933 262 Q CA 0.579 56.513 55.803 0.218 0.000 0.939 262 Q CB 0.499 29.355 28.738 0.197 0.000 1.044 262 Q HN 0.406 nan 8.270 nan 0.000 0.513 263 L N -0.425 121.015 121.223 0.363 0.000 2.434 263 L HA 0.657 4.997 4.340 -0.001 0.000 0.260 263 L C -1.768 175.358 176.870 0.427 0.000 0.983 263 L CA -0.969 54.093 54.840 0.370 0.000 0.820 263 L CB 2.393 44.653 42.059 0.335 0.000 1.361 263 L HN -0.236 nan 8.230 nan 0.000 0.410 264 V N 2.897 122.981 119.914 0.283 0.000 2.709 264 V HA 0.637 4.757 4.120 -0.001 0.000 0.308 264 V C -0.562 175.594 176.094 0.104 0.000 1.062 264 V CA -0.006 62.335 62.300 0.069 0.000 0.901 264 V CB 2.452 34.217 31.823 -0.097 0.000 1.003 264 V HN 0.893 nan 8.190 nan 0.000 0.425 265 T N 7.995 122.617 114.554 0.115 0.000 2.794 265 T HA 0.645 4.995 4.350 -0.001 0.000 0.280 265 T C -0.569 174.179 174.700 0.080 0.000 0.987 265 T CA -0.252 61.901 62.100 0.089 0.000 0.993 265 T CB 1.028 69.960 68.868 0.107 0.000 0.939 265 T HN 0.529 nan 8.240 nan 0.000 0.449 266 L N 3.247 124.516 121.223 0.076 0.000 2.346 266 L HA 0.681 5.021 4.340 -0.001 0.000 0.276 266 L C -1.151 175.799 176.870 0.134 0.000 1.006 266 L CA -0.956 53.947 54.840 0.104 0.000 0.817 266 L CB 1.668 43.766 42.059 0.065 0.000 1.272 266 L HN 0.575 nan 8.230 nan 0.000 0.421 267 F N 1.028 120.959 119.950 -0.031 0.000 2.562 267 F HA 0.338 4.865 4.527 -0.000 0.000 0.319 267 F C 0.402 176.187 175.800 -0.026 0.000 1.154 267 F CA -0.176 57.782 58.000 -0.070 0.000 0.931 267 F CB 2.090 41.018 39.000 -0.119 0.000 1.198 267 F HN 0.334 nan 8.300 nan 0.000 0.444 268 S N 3.726 119.233 115.700 -0.322 0.000 2.568 268 S HA 0.391 4.860 4.470 -0.001 0.000 0.232 268 S C 0.267 174.769 174.600 -0.165 0.000 0.975 268 S CA 0.104 58.208 58.200 -0.159 0.000 0.949 268 S CB 0.332 63.462 63.200 -0.116 0.000 0.829 268 S HN 0.625 nan 8.310 nan 0.000 0.479 269 A N 3.236 125.862 122.820 -0.322 0.000 2.412 269 A HA 0.629 4.949 4.320 -0.001 0.000 0.334 269 A C -2.910 174.786 177.584 0.187 0.000 1.419 269 A CA -1.822 50.169 52.037 -0.078 0.000 0.930 269 A CB 0.195 19.121 19.000 -0.124 0.000 1.149 269 A HN 0.065 nan 8.150 nan 0.000 0.515 270 P HA 0.023 nan 4.420 nan 0.000 0.269 270 P C 0.337 177.771 177.300 0.223 0.000 1.209 270 P CA 0.269 63.483 63.100 0.190 0.000 0.776 270 P CB 0.202 31.976 31.700 0.124 0.000 0.876 271 N N 1.164 120.007 118.700 0.238 0.000 2.705 271 N HA -0.273 4.467 4.740 -0.001 0.000 0.255 271 N C -0.637 175.048 175.510 0.292 0.000 1.008 271 N CA -0.304 52.894 53.050 0.247 0.000 0.742 271 N CB -0.855 37.730 38.487 0.163 0.000 0.906 271 N HN 0.383 nan 8.380 nan 0.000 0.541 272 Y N 0.736 121.149 120.300 0.189 0.000 2.987 272 Y HA -0.126 4.424 4.550 -0.001 0.000 0.339 272 Y C 1.492 177.453 175.900 0.100 0.000 1.272 272 Y CA 0.926 59.095 58.100 0.115 0.000 1.562 272 Y CB 0.084 38.508 38.460 -0.059 0.000 1.253 272 Y HN 0.448 nan 8.280 nan 0.000 0.604 273 C N 3.531 122.598 119.300 -0.389 0.000 4.301 273 C HA -0.241 4.218 4.460 -0.001 0.000 0.284 273 C C 1.620 176.569 174.990 -0.069 0.000 1.517 273 C CA 1.375 60.183 59.018 -0.350 0.000 1.925 273 C CB -2.272 25.159 27.740 -0.516 0.000 1.531 273 C HN 1.932 nan 8.230 nan 0.000 0.756 274 G N -0.194 108.626 108.800 0.033 0.000 2.203 274 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.263 274 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.263 274 G C 0.275 175.221 174.900 0.076 0.000 1.012 274 G CA 0.945 46.083 45.100 0.064 0.000 0.749 274 G HN 0.806 nan 8.290 nan 0.000 0.512 275 E N -1.807 118.475 120.200 0.137 0.000 2.606 275 E HA 0.297 4.646 4.350 -0.001 0.000 0.224 275 E C -0.062 176.612 176.600 0.123 0.000 0.930 275 E CA -0.368 56.103 56.400 0.117 0.000 1.125 275 E CB 0.672 30.435 29.700 0.105 0.000 1.123 275 E HN 0.368 nan 8.360 nan 0.000 0.522 276 F N 0.933 120.904 119.950 0.035 0.000 2.483 276 F HA 0.261 4.788 4.527 -0.001 0.000 0.329 276 F C 1.003 176.833 175.800 0.049 0.000 1.064 276 F CA -0.856 57.173 58.000 0.048 0.000 0.986 276 F CB 1.198 40.253 39.000 0.092 0.000 1.218 276 F HN -0.209 nan 8.300 nan 0.000 0.484 277 D N 0.100 120.597 120.400 0.163 0.000 2.424 277 D HA 0.001 4.640 4.640 -0.001 0.000 0.220 277 D C 0.020 176.400 176.300 0.134 0.000 1.150 277 D CA 0.041 54.106 54.000 0.108 0.000 0.831 277 D CB -0.167 40.653 40.800 0.034 0.000 0.981 277 D HN 0.490 nan 8.370 nan 0.000 0.500 278 N N 1.064 119.894 118.700 0.216 0.000 2.416 278 N HA 0.123 4.862 4.740 -0.001 0.000 0.246 278 N C -0.110 175.492 175.510 0.154 0.000 1.260 278 N CA -0.118 53.034 53.050 0.171 0.000 0.897 278 N CB 1.593 40.182 38.487 0.171 0.000 1.110 278 N HN -0.170 nan 8.380 nan 0.000 0.439 279 A N 0.834 123.726 122.820 0.119 0.000 2.256 279 A HA 0.732 5.051 4.320 -0.001 0.000 0.318 279 A C 0.387 178.066 177.584 0.159 0.000 1.103 279 A CA -0.277 51.831 52.037 0.118 0.000 0.860 279 A CB 0.579 19.632 19.000 0.088 0.000 1.182 279 A HN 0.833 nan 8.150 nan 0.000 0.501 280 G N -1.516 107.367 108.800 0.138 0.000 2.432 280 G HA2 0.730 4.689 3.960 -0.001 0.000 0.331 280 G HA3 0.730 4.689 3.960 -0.001 0.000 0.331 280 G C -0.576 174.402 174.900 0.130 0.000 1.170 280 G CA 0.093 45.276 45.100 0.139 0.000 0.943 280 G HN 1.592 nan 8.290 nan 0.000 0.483 281 A N 0.988 123.887 122.820 0.133 0.000 2.539 281 A HA 0.831 5.151 4.320 -0.001 0.000 0.296 281 A C -0.843 176.798 177.584 0.095 0.000 1.073 281 A CA -0.685 51.443 52.037 0.152 0.000 0.700 281 A CB 2.026 21.179 19.000 0.255 0.000 1.296 281 A HN 0.993 nan 8.150 nan 0.000 0.405 282 M N 2.270 121.921 119.600 0.085 0.000 2.393 282 M HA 0.674 5.153 4.480 -0.001 0.000 0.299 282 M C -1.394 174.889 176.300 -0.029 0.000 1.103 282 M CA -0.522 54.778 55.300 -0.001 0.000 0.910 282 M CB 1.757 34.348 32.600 -0.015 0.000 1.659 282 M HN 0.852 nan 8.290 nan 0.000 0.445 283 M N 3.826 123.360 119.600 -0.111 0.000 2.149 283 M HA 0.390 4.870 4.480 -0.001 0.000 0.342 283 M C -1.204 174.897 176.300 -0.332 0.000 1.068 283 M CA -0.152 54.965 55.300 -0.304 0.000 0.991 283 M CB 1.592 34.019 32.600 -0.289 0.000 1.596 283 M HN 0.759 nan 8.290 nan 0.000 0.439 284 S N 3.781 119.250 115.700 -0.384 0.000 2.480 284 S HA 0.622 5.092 4.470 -0.001 0.000 0.286 284 S C -1.011 173.409 174.600 -0.299 0.000 1.180 284 S CA -0.636 57.375 58.200 -0.314 0.000 1.075 284 S CB 0.874 63.907 63.200 -0.279 0.000 0.996 284 S HN 0.597 nan 8.310 nan 0.000 0.487 285 V N 5.919 125.690 119.914 -0.239 0.000 2.325 285 V HA 0.273 4.392 4.120 -0.001 0.000 0.280 285 V C -0.184 175.817 176.094 -0.154 0.000 1.016 285 V CA -0.962 61.225 62.300 -0.188 0.000 0.818 285 V CB 0.984 32.712 31.823 -0.158 0.000 1.019 285 V HN 1.005 nan 8.190 nan 0.000 0.434 286 D N 3.049 123.367 120.400 -0.137 0.000 2.393 286 D HA 0.079 4.718 4.640 -0.001 0.000 0.246 286 D C 1.034 177.281 176.300 -0.088 0.000 1.275 286 D CA -0.481 53.452 54.000 -0.111 0.000 0.979 286 D CB 0.746 41.487 40.800 -0.098 0.000 1.101 286 D HN 0.566 nan 8.370 nan 0.000 0.505 287 E N -1.214 118.942 120.200 -0.073 0.000 2.472 287 E HA -0.115 4.235 4.350 -0.001 0.000 0.200 287 E C 0.937 177.508 176.600 -0.049 0.000 1.046 287 E CA 1.119 57.484 56.400 -0.058 0.000 0.871 287 E CB -0.637 29.034 29.700 -0.049 0.000 0.806 287 E HN 0.674 nan 8.360 nan 0.000 0.533 288 T N -0.900 113.623 114.554 -0.051 0.000 3.145 288 T HA 0.212 4.561 4.350 -0.001 0.000 0.255 288 T C 0.790 175.464 174.700 -0.043 0.000 1.039 288 T CA -0.508 61.567 62.100 -0.042 0.000 0.928 288 T CB -0.052 68.793 68.868 -0.039 0.000 1.029 288 T HN 0.097 nan 8.240 nan 0.000 0.554 289 L N 0.557 121.749 121.223 -0.052 0.000 3.548 289 L HA -0.098 4.242 4.340 -0.001 0.000 0.443 289 L C -0.220 176.620 176.870 -0.051 0.000 1.286 289 L CA 0.662 55.472 54.840 -0.051 0.000 0.863 289 L CB -1.430 40.608 42.059 -0.036 0.000 1.734 289 L HN 0.766 nan 8.230 nan 0.000 0.873 290 M N 0.117 119.676 119.600 -0.068 0.000 2.294 290 M HA 0.501 4.980 4.480 -0.001 0.000 0.335 290 M C -0.463 175.767 176.300 -0.117 0.000 1.079 290 M CA -0.417 54.840 55.300 -0.071 0.000 0.982 290 M CB 1.154 33.716 32.600 -0.062 0.000 1.651 290 M HN 0.322 nan 8.290 nan 0.000 0.437 291 C N 2.978 122.199 119.300 -0.130 0.000 2.350 291 C HA 0.821 5.280 4.460 -0.001 0.000 0.348 291 C C 0.061 174.835 174.990 -0.361 0.000 1.260 291 C CA -0.513 58.342 59.018 -0.272 0.000 1.966 291 C CB 0.716 28.295 27.740 -0.268 0.000 2.380 291 C HN 0.896 nan 8.230 nan 0.000 0.535 292 S N 1.544 116.924 115.700 -0.533 0.000 2.569 292 S HA 0.845 5.315 4.470 -0.001 0.000 0.280 292 S C -1.254 172.906 174.600 -0.734 0.000 1.111 292 S CA -0.586 57.344 58.200 -0.451 0.000 0.887 292 S CB 0.979 64.047 63.200 -0.219 0.000 1.095 292 S HN 0.464 nan 8.310 nan 0.000 0.476 293 F N 0.747 120.560 119.950 -0.227 0.000 2.482 293 F HA 0.509 5.036 4.527 -0.000 0.000 0.331 293 F C 0.490 176.206 175.800 -0.140 0.000 1.115 293 F CA -0.564 57.239 58.000 -0.328 0.000 0.955 293 F CB 2.059 40.549 39.000 -0.849 0.000 1.136 293 F HN 0.529 nan 8.300 nan 0.000 0.452 294 Q N 3.898 123.760 119.800 0.104 0.000 2.347 294 Q HA 0.556 4.896 4.340 -0.001 0.000 0.262 294 Q C -0.836 175.304 176.000 0.234 0.000 0.980 294 Q CA -0.467 55.487 55.803 0.252 0.000 0.867 294 Q CB 2.362 31.263 28.738 0.272 0.000 1.242 294 Q HN 0.583 nan 8.270 nan 0.000 0.453 295 I N 3.190 123.879 120.570 0.199 0.000 2.385 295 I HA 0.284 4.454 4.170 -0.001 0.000 0.294 295 I C -0.350 175.780 176.117 0.022 0.000 0.988 295 I CA -0.693 60.684 61.300 0.130 0.000 1.265 295 I CB 1.080 39.165 38.000 0.142 0.000 1.388 295 I HN 0.392 nan 8.210 nan 0.000 0.480 296 L N 6.808 128.050 121.223 0.032 0.000 2.283 296 L HA 0.361 4.701 4.340 -0.001 0.000 0.281 296 L C -0.090 176.790 176.870 0.016 0.000 1.033 296 L CA -0.744 54.087 54.840 -0.016 0.000 0.848 296 L CB 0.686 42.751 42.059 0.009 0.000 1.226 296 L HN 0.561 nan 8.230 nan 0.000 0.429 297 K N 4.611 125.007 120.400 -0.007 0.000 2.382 297 K HA 0.146 4.466 4.320 -0.001 0.000 0.275 297 K C -2.102 174.518 176.600 0.033 0.000 1.009 297 K CA -1.418 54.880 56.287 0.018 0.000 0.970 297 K CB 0.157 32.659 32.500 0.002 0.000 0.934 297 K HN 0.311 nan 8.250 nan 0.000 0.479 298 P HA -0.012 nan 4.420 nan 0.000 0.263 298 P C -1.043 176.286 177.300 0.048 0.000 1.247 298 P CA 0.170 63.309 63.100 0.066 0.000 0.876 298 P CB 0.576 32.325 31.700 0.080 0.000 0.928 299 A N 0.000 122.847 122.820 0.045 0.000 2.254 299 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 299 A CA 0.000 52.058 52.037 0.035 0.000 0.836 299 A CB 0.000 19.018 19.000 0.030 0.000 0.831 299 A HN 0.000 nan 8.150 nan 0.000 0.486