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 3g6z_1_B DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSXXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALARH 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.865 3.960 -0.159 0.000 0.244 4 G C 0.000 174.909 174.900 0.016 0.000 0.946 4 G CA 0.000 45.105 45.100 0.009 0.000 0.502 5 N N -0.315 118.396 118.700 0.018 0.000 2.401 5 N HA 0.280 4.925 4.740 -0.159 0.000 0.264 5 N C 0.102 175.629 175.510 0.028 0.000 1.238 5 N CA -0.105 52.959 53.050 0.023 0.000 0.889 5 N CB 0.616 39.115 38.487 0.020 0.000 1.196 5 N HN 0.512 nan 8.380 nan 0.000 0.511 6 T N -0.153 114.418 114.554 0.028 0.000 2.832 6 T HA 0.385 4.640 4.350 -0.159 0.000 0.296 6 T C 0.614 175.341 174.700 0.046 0.000 0.968 6 T CA -0.410 61.709 62.100 0.032 0.000 1.107 6 T CB 1.237 70.120 68.868 0.026 0.000 0.916 6 T HN 0.292 nan 8.240 nan 0.000 0.517 7 T N -1.154 113.429 114.554 0.048 0.000 2.888 7 T HA 0.814 5.069 4.350 -0.159 0.000 0.288 7 T C -0.560 174.168 174.700 0.047 0.000 1.063 7 T CA -0.971 61.165 62.100 0.060 0.000 1.010 7 T CB 2.071 70.980 68.868 0.069 0.000 1.214 7 T HN 0.658 nan 8.240 nan 0.000 0.533 8 S N 0.142 115.868 115.700 0.044 0.000 2.579 8 S HA 0.582 4.957 4.470 -0.159 0.000 0.290 8 S C -1.320 173.280 174.600 0.000 0.000 1.123 8 S CA -0.255 57.959 58.200 0.024 0.000 0.894 8 S CB 0.857 64.070 63.200 0.022 0.000 1.095 8 S HN 1.721 nan 8.310 nan 0.000 0.450 9 S N 2.731 118.427 115.700 -0.007 0.000 2.548 9 S HA 0.868 5.243 4.470 -0.159 0.000 0.286 9 S C -1.304 173.271 174.600 -0.042 0.000 1.098 9 S CA -0.613 57.572 58.200 -0.025 0.000 0.930 9 S CB 1.646 64.862 63.200 0.027 0.000 1.070 9 S HN 0.969 nan 8.310 nan 0.000 0.480 10 V N 3.724 123.581 119.914 -0.095 0.000 2.531 10 V HA 0.458 4.483 4.120 -0.159 0.000 0.301 10 V C -0.561 175.521 176.094 -0.019 0.000 1.034 10 V CA -0.901 61.359 62.300 -0.067 0.000 0.865 10 V CB 1.576 33.295 31.823 -0.172 0.000 0.995 10 V HN 0.871 nan 8.190 nan 0.000 0.424 11 I N 5.426 126.022 120.570 0.045 0.000 2.529 11 I HA 0.321 4.396 4.170 -0.159 0.000 0.284 11 I C 0.132 176.301 176.117 0.088 0.000 1.082 11 I CA 0.138 61.483 61.300 0.075 0.000 1.406 11 I CB 0.905 38.953 38.000 0.081 0.000 1.405 11 I HN 0.422 nan 8.210 nan 0.000 0.548 12 L N 5.090 126.371 121.223 0.095 0.000 2.334 12 L HA 0.496 4.741 4.340 -0.159 0.000 0.272 12 L C 0.348 177.201 176.870 -0.028 0.000 1.020 12 L CA -0.648 54.239 54.840 0.079 0.000 0.812 12 L CB 1.692 43.855 42.059 0.174 0.000 1.264 12 L HN 0.487 nan 8.230 nan 0.000 0.439 13 T N 0.971 115.380 114.554 -0.241 0.000 2.829 13 T HA 0.205 4.460 4.350 -0.159 0.000 0.282 13 T C -0.223 174.152 174.700 -0.541 0.000 0.990 13 T CA -0.425 61.451 62.100 -0.374 0.000 1.028 13 T CB 0.953 69.506 68.868 -0.524 0.000 0.951 13 T HN 0.411 nan 8.240 nan 0.000 0.460 14 N N 2.320 120.784 118.700 -0.393 0.000 2.439 14 N HA 0.109 4.754 4.740 -0.159 0.000 0.249 14 N C -1.548 173.743 175.510 -0.366 0.000 1.003 14 N CA -0.576 52.099 53.050 -0.624 0.000 0.942 14 N CB 0.247 38.451 38.487 -0.472 0.000 1.115 14 N HN 0.623 nan 8.380 nan 0.000 0.505 15 Y N 5.680 125.723 120.300 -0.430 0.000 2.518 15 Y HA 0.287 4.739 4.550 -0.162 0.000 0.344 15 Y C 0.765 176.564 175.900 -0.169 0.000 0.982 15 Y CA -0.279 57.731 58.100 -0.150 0.000 1.234 15 Y CB 0.210 38.731 38.460 0.102 0.000 1.114 15 Y HN 0.662 nan 8.280 nan 0.000 0.515 16 M N 4.877 124.170 119.600 -0.511 0.000 2.682 16 M HA -0.375 4.010 4.480 -0.159 0.000 0.196 16 M C -0.058 176.129 176.300 -0.189 0.000 0.542 16 M CA 1.387 56.419 55.300 -0.447 0.000 0.593 16 M CB -1.048 31.108 32.600 -0.740 0.000 2.183 16 M HN 0.800 nan 8.290 nan 0.000 0.663 17 D N -1.944 118.358 120.400 -0.164 0.000 3.079 17 D HA -0.177 4.368 4.640 -0.159 0.000 0.214 17 D C 1.059 177.408 176.300 0.081 0.000 1.145 17 D CA 1.998 56.014 54.000 0.027 0.000 0.958 17 D CB -1.180 39.805 40.800 0.307 0.000 1.117 17 D HN 0.841 nan 8.370 nan 0.000 0.416 18 T N -4.436 110.081 114.554 -0.063 0.000 2.954 18 T HA 0.226 4.481 4.350 -0.159 0.000 0.252 18 T C 0.640 175.347 174.700 0.012 0.000 0.983 18 T CA -0.138 61.936 62.100 -0.044 0.000 0.941 18 T CB 0.855 69.687 68.868 -0.061 0.000 1.141 18 T HN 0.081 nan 8.240 nan 0.000 0.500 19 Q N 0.297 120.091 119.800 -0.010 0.000 2.292 19 Q HA 0.521 4.765 4.340 -0.159 0.000 0.270 19 Q C -2.068 173.858 176.000 -0.123 0.000 1.024 19 Q CA -0.670 55.216 55.803 0.140 0.000 0.768 19 Q CB 2.328 31.347 28.738 0.469 0.000 1.250 19 Q HN 0.436 nan 8.270 nan 0.000 0.447 20 Y N 2.450 122.703 120.300 -0.079 0.000 2.326 20 Y HA 0.471 4.924 4.550 -0.162 0.000 0.331 20 Y C -0.890 174.999 175.900 -0.018 0.000 0.962 20 Y CA -0.808 57.139 58.100 -0.255 0.000 1.167 20 Y CB 1.180 39.226 38.460 -0.691 0.000 1.148 20 Y HN 0.508 nan 8.280 nan 0.000 0.463 21 Y N 0.244 120.623 120.300 0.132 0.000 2.571 21 Y HA 0.967 5.423 4.550 -0.156 0.000 0.341 21 Y C -0.425 175.602 175.900 0.211 0.000 1.076 21 Y CA -1.710 56.469 58.100 0.132 0.000 1.029 21 Y CB 1.374 39.868 38.460 0.056 0.000 1.308 21 Y HN 0.640 nan 8.280 nan 0.000 0.461 22 G N 0.364 109.442 108.800 0.463 0.000 2.949 22 G HA2 0.566 4.431 3.960 -0.159 0.000 0.285 22 G HA3 0.566 4.431 3.960 -0.159 0.000 0.285 22 G C -1.781 173.337 174.900 0.362 0.000 1.395 22 G CA -1.216 44.119 45.100 0.391 0.000 0.901 22 G HN 0.657 nan 8.290 nan 0.000 0.519 23 E N -0.516 119.853 120.200 0.281 0.000 2.266 23 E HA 0.498 4.752 4.350 -0.159 0.000 0.277 23 E C -0.284 176.454 176.600 0.232 0.000 1.018 23 E CA -0.340 56.193 56.400 0.222 0.000 0.840 23 E CB 2.069 31.863 29.700 0.157 0.000 1.082 23 E HN 0.508 nan 8.360 nan 0.000 0.395 24 I N -1.950 118.738 120.570 0.195 0.000 2.892 24 I HA 0.754 4.829 4.170 -0.159 0.000 0.306 24 I C -0.073 176.141 176.117 0.161 0.000 1.078 24 I CA -1.068 60.329 61.300 0.162 0.000 1.032 24 I CB 2.157 40.223 38.000 0.109 0.000 1.229 24 I HN 0.466 nan 8.210 nan 0.000 0.435 25 G N 4.134 113.005 108.800 0.119 0.000 2.416 25 G HA2 0.747 4.611 3.960 -0.159 0.000 0.329 25 G HA3 0.747 4.611 3.960 -0.159 0.000 0.329 25 G C -1.010 173.943 174.900 0.088 0.000 1.173 25 G CA -0.752 44.424 45.100 0.127 0.000 0.929 25 G HN 0.605 nan 8.290 nan 0.000 0.475 26 I N 1.503 122.159 120.570 0.144 0.000 2.478 26 I HA 0.638 4.713 4.170 -0.159 0.000 0.287 26 I C 0.556 176.797 176.117 0.207 0.000 1.042 26 I CA -0.260 61.039 61.300 -0.002 0.000 1.067 26 I CB 1.729 39.520 38.000 -0.349 0.000 1.233 26 I HN 1.032 nan 8.210 nan 0.000 0.431 27 G N 4.177 113.087 108.800 0.184 0.000 2.631 27 G HA2 -0.105 3.760 3.960 -0.159 0.000 0.504 27 G HA3 -0.105 3.760 3.960 -0.159 0.000 0.504 27 G C -0.715 174.304 174.900 0.198 0.000 1.306 27 G CA -0.900 44.379 45.100 0.298 0.000 0.897 27 G HN 0.539 nan 8.290 nan 0.000 0.520 28 T N 3.391 118.058 114.554 0.188 0.000 2.906 28 T HA 0.663 4.918 4.350 -0.159 0.000 0.302 28 T C -2.306 172.456 174.700 0.104 0.000 1.002 28 T CA -0.487 61.688 62.100 0.125 0.000 0.988 28 T CB 2.387 71.321 68.868 0.110 0.000 0.972 28 T HN 0.654 nan 8.240 nan 0.000 0.447 29 P HA 0.371 nan 4.420 nan 0.000 0.276 29 P C -2.896 174.463 177.300 0.098 0.000 1.261 29 P CA -2.007 61.138 63.100 0.076 0.000 0.800 29 P CB -0.439 31.292 31.700 0.051 0.000 1.066 30 P HA 0.144 nan 4.420 nan 0.000 0.267 30 P C -0.517 176.841 177.300 0.097 0.000 1.209 30 P CA 0.478 63.641 63.100 0.106 0.000 0.763 30 P CB 0.105 31.851 31.700 0.076 0.000 0.816 31 Q N 1.405 121.303 119.800 0.163 0.000 2.278 31 Q HA 0.348 4.593 4.340 -0.159 0.000 0.257 31 Q C -0.084 175.899 176.000 -0.027 0.000 0.928 31 Q CA -0.260 55.589 55.803 0.077 0.000 0.932 31 Q CB 1.031 29.910 28.738 0.236 0.000 1.221 31 Q HN 0.321 nan 8.270 nan 0.000 0.434 32 T N 3.164 117.558 114.554 -0.266 0.000 2.799 32 T HA 0.552 4.807 4.350 -0.159 0.000 0.286 32 T C -1.041 173.319 174.700 -0.567 0.000 0.973 32 T CA -0.142 61.831 62.100 -0.212 0.000 1.035 32 T CB 0.205 69.013 68.868 -0.101 0.000 0.932 32 T HN 0.263 nan 8.240 nan 0.000 0.469 33 F N 1.934 121.903 119.950 0.031 0.000 2.578 33 F HA 0.480 4.911 4.527 -0.161 0.000 0.311 33 F C 0.255 176.078 175.800 0.039 0.000 1.094 33 F CA -1.304 56.711 58.000 0.023 0.000 0.923 33 F CB 1.760 40.748 39.000 -0.021 0.000 1.230 33 F HN 0.219 nan 8.300 nan 0.000 0.450 34 K N 2.513 123.044 120.400 0.217 0.000 2.234 34 K HA 0.702 4.927 4.320 -0.159 0.000 0.282 34 K C -0.917 175.781 176.600 0.163 0.000 1.039 34 K CA -0.687 55.721 56.287 0.201 0.000 0.928 34 K CB 1.582 34.169 32.500 0.146 0.000 1.039 34 K HN 0.469 nan 8.250 nan 0.000 0.470 35 V N -0.792 119.167 119.914 0.076 0.000 2.925 35 V HA 0.482 4.507 4.120 -0.159 0.000 0.311 35 V C -0.493 175.415 176.094 -0.311 0.000 1.104 35 V CA -1.175 61.035 62.300 -0.150 0.000 0.954 35 V CB 1.786 33.385 31.823 -0.375 0.000 1.022 35 V HN 0.397 nan 8.190 nan 0.000 0.427 36 V N 3.753 123.386 119.914 -0.468 0.000 2.530 36 V HA 0.396 4.421 4.120 -0.159 0.000 0.282 36 V C -0.300 175.577 176.094 -0.362 0.000 1.048 36 V CA 0.169 62.238 62.300 -0.385 0.000 0.997 36 V CB 0.790 32.227 31.823 -0.645 0.000 0.987 36 V HN 0.715 nan 8.190 nan 0.000 0.477 37 F N 3.213 123.214 119.950 0.085 0.000 2.391 37 F HA 0.401 4.836 4.527 -0.154 0.000 0.359 37 F C 0.281 176.157 175.800 0.127 0.000 1.122 37 F CA -0.589 57.473 58.000 0.104 0.000 1.120 37 F CB 0.949 40.013 39.000 0.106 0.000 1.142 37 F HN 0.421 nan 8.300 nan 0.000 0.483 38 D N 1.919 122.385 120.400 0.110 0.000 2.454 38 D HA 0.131 4.676 4.640 -0.159 0.000 0.247 38 D C 1.041 177.320 176.300 -0.035 0.000 1.129 38 D CA -0.378 53.629 54.000 0.013 0.000 0.877 38 D CB 1.084 41.897 40.800 0.022 0.000 1.082 38 D HN 0.552 nan 8.370 nan 0.000 0.537 39 T N -0.030 114.409 114.554 -0.191 0.000 2.977 39 T HA -0.030 4.224 4.350 -0.159 0.000 0.271 39 T C 1.656 176.431 174.700 0.125 0.000 1.105 39 T CA 0.667 62.654 62.100 -0.187 0.000 1.116 39 T CB -0.039 68.379 68.868 -0.749 0.000 0.878 39 T HN 0.337 nan 8.240 nan 0.000 0.509 40 G N 0.792 109.646 108.800 0.090 0.000 3.233 40 G HA2 0.425 4.290 3.960 -0.159 0.000 0.227 40 G HA3 0.425 4.290 3.960 -0.159 0.000 0.227 40 G C 0.284 175.278 174.900 0.156 0.000 1.175 40 G CA 0.102 45.290 45.100 0.147 0.000 0.781 40 G HN 0.837 nan 8.290 nan 0.000 0.542 41 S N -2.381 113.414 115.700 0.157 0.000 2.656 41 S HA 0.620 4.995 4.470 -0.159 0.000 0.273 41 S C -0.045 174.647 174.600 0.153 0.000 1.168 41 S CA -0.251 58.049 58.200 0.166 0.000 0.817 41 S CB 1.711 65.021 63.200 0.183 0.000 1.146 41 S HN -0.094 nan 8.310 nan 0.000 0.475 42 S N 0.246 116.032 115.700 0.142 0.000 2.733 42 S HA 0.388 4.762 4.470 -0.159 0.000 0.247 42 S C -0.351 174.269 174.600 0.033 0.000 1.043 42 S CA -0.359 57.900 58.200 0.098 0.000 1.066 42 S CB -0.269 62.996 63.200 0.108 0.000 1.045 42 S HN 0.705 nan 8.310 nan 0.000 0.586 43 N N 0.636 119.349 118.700 0.022 0.000 2.404 43 N HA 0.536 5.181 4.740 -0.159 0.000 0.297 43 N C -1.016 174.373 175.510 -0.202 0.000 1.163 43 N CA -0.512 52.435 53.050 -0.171 0.000 0.864 43 N CB 1.419 39.676 38.487 -0.383 0.000 1.247 43 N HN -0.131 nan 8.380 nan 0.000 0.510 44 V N 1.289 121.017 119.914 -0.310 0.000 2.465 44 V HA 0.403 4.428 4.120 -0.159 0.000 0.279 44 V C -0.903 174.968 176.094 -0.372 0.000 1.045 44 V CA -0.350 61.802 62.300 -0.246 0.000 0.938 44 V CB 0.190 31.907 31.823 -0.178 0.000 0.986 44 V HN 0.605 nan 8.190 nan 0.000 0.467 45 W N 3.895 125.123 121.300 -0.119 0.000 2.830 45 W HA 0.703 5.289 4.660 -0.123 0.000 0.335 45 W C -0.622 175.774 176.519 -0.206 0.000 1.043 45 W CA -0.821 56.446 57.345 -0.130 0.000 1.239 45 W CB 2.170 31.557 29.460 -0.123 0.000 1.378 45 W HN 0.559 nan 8.180 nan 0.000 0.456 46 V N 1.046 120.961 119.914 0.001 0.000 3.040 46 V HA 0.761 4.786 4.120 -0.159 0.000 0.312 46 V C -2.850 173.214 176.094 -0.050 0.000 1.115 46 V CA -3.484 58.704 62.300 -0.187 0.000 0.998 46 V CB 1.886 33.286 31.823 -0.705 0.000 1.042 46 V HN 0.231 nan 8.190 nan 0.000 0.433 47 P HA 0.285 nan 4.420 nan 0.000 0.271 47 P C -0.418 176.964 177.300 0.137 0.000 1.218 47 P CA 0.241 63.371 63.100 0.050 0.000 0.780 47 P CB 0.884 32.630 31.700 0.077 0.000 0.901 48 S N 1.068 116.843 115.700 0.126 0.000 2.554 48 S HA 0.189 4.564 4.470 -0.159 0.000 0.278 48 S C 1.481 176.184 174.600 0.172 0.000 1.242 48 S CA -0.058 58.248 58.200 0.176 0.000 1.051 48 S CB 0.148 63.444 63.200 0.159 0.000 0.986 48 S HN 0.454 nan 8.310 nan 0.000 0.502 49 S N 3.921 119.714 115.700 0.155 0.000 2.462 49 S HA -0.116 4.259 4.470 -0.159 0.000 0.243 49 S C 1.147 175.805 174.600 0.096 0.000 1.003 49 S CA 1.024 59.279 58.200 0.092 0.000 0.970 49 S CB -0.469 62.745 63.200 0.023 0.000 0.762 49 S HN 0.806 nan 8.310 nan 0.000 0.510 50 K N 0.015 120.507 120.400 0.152 0.000 2.487 50 K HA 0.186 4.411 4.320 -0.159 0.000 0.192 50 K C 0.127 176.819 176.600 0.154 0.000 1.027 50 K CA -0.123 56.257 56.287 0.154 0.000 1.054 50 K CB -0.230 32.407 32.500 0.227 0.000 0.824 50 K HN 0.393 nan 8.250 nan 0.000 0.510 51 c N 2.346 121.035 118.600 0.148 0.000 2.416 51 c HA 0.181 4.656 4.570 -0.159 0.000 0.355 51 c C 0.883 175.041 174.090 0.113 0.000 1.211 51 c CA -0.637 55.794 56.329 0.170 0.000 1.699 51 c CB -0.903 41.696 42.510 0.148 0.000 2.310 51 c HN 0.380 nan 8.230 nan 0.000 0.539 52 S N 4.721 120.459 115.700 0.063 0.000 2.552 52 S HA 0.094 4.468 4.470 -0.159 0.000 0.289 52 S C 1.386 175.900 174.600 -0.143 0.000 1.304 52 S CA 0.111 58.227 58.200 -0.141 0.000 1.063 52 S CB 0.373 63.315 63.200 -0.430 0.000 0.848 52 S HN 0.858 nan 8.310 nan 0.000 0.499 53 R N 3.610 124.031 120.500 -0.131 0.000 2.313 53 R HA 0.121 4.366 4.340 -0.159 0.000 0.199 53 R C 0.994 177.199 176.300 -0.159 0.000 0.958 53 R CA 0.317 56.345 56.100 -0.120 0.000 1.047 53 R CB -0.271 29.968 30.300 -0.103 0.000 0.955 53 R HN 0.639 nan 8.270 nan 0.000 0.481 54 L N 0.473 121.556 121.223 -0.233 0.000 2.612 54 L HA 0.077 4.322 4.340 -0.159 0.000 0.230 54 L C -0.276 176.464 176.870 -0.217 0.000 1.140 54 L CA 0.111 54.810 54.840 -0.234 0.000 0.896 54 L CB -0.058 41.846 42.059 -0.260 0.000 1.065 54 L HN 0.025 nan 8.230 nan 0.000 0.447 55 Y N -0.403 119.865 120.300 -0.054 0.000 2.353 55 Y HA 0.107 4.568 4.550 -0.149 0.000 0.340 55 Y C 1.747 177.608 175.900 -0.066 0.000 0.972 55 Y CA -1.311 56.760 58.100 -0.048 0.000 1.157 55 Y CB 1.063 39.498 38.460 -0.041 0.000 1.157 55 Y HN 0.002 nan 8.280 nan 0.000 0.495 56 T N -0.817 113.798 114.554 0.100 0.000 2.849 56 T HA -0.221 4.034 4.350 -0.159 0.000 0.270 56 T C 1.977 176.694 174.700 0.029 0.000 1.066 56 T CA 1.327 63.433 62.100 0.010 0.000 1.130 56 T CB -0.132 68.747 68.868 0.018 0.000 0.864 56 T HN 0.634 nan 8.240 nan 0.000 0.481 57 A N -0.205 122.662 122.820 0.078 0.000 2.067 57 A HA 0.076 4.300 4.320 -0.159 0.000 0.219 57 A C 2.563 180.238 177.584 0.153 0.000 1.158 57 A CA 1.218 53.319 52.037 0.107 0.000 0.661 57 A CB -1.086 17.938 19.000 0.041 0.000 0.801 57 A HN 0.709 nan 8.150 nan 0.000 0.452 58 c N -2.594 116.068 118.600 0.102 0.000 2.865 58 c HA 0.153 4.627 4.570 -0.159 0.000 0.280 58 c C 2.508 176.606 174.090 0.013 0.000 1.255 58 c CA 0.386 56.776 56.329 0.101 0.000 1.705 58 c CB -0.569 42.012 42.510 0.119 0.000 2.080 58 c HN 0.492 nan 8.230 nan 0.000 0.591 59 V N -0.199 119.633 119.914 -0.138 0.000 2.407 59 V HA -0.158 3.867 4.120 -0.159 0.000 0.248 59 V C 1.256 177.094 176.094 -0.426 0.000 1.055 59 V CA 1.947 64.025 62.300 -0.370 0.000 1.049 59 V CB -0.341 31.104 31.823 -0.629 0.000 0.662 59 V HN 0.740 nan 8.190 nan 0.000 0.455 60 Y N -1.359 118.862 120.300 -0.132 0.000 2.636 60 Y HA 0.393 4.844 4.550 -0.165 0.000 0.260 60 Y C 0.634 176.322 175.900 -0.354 0.000 1.177 60 Y CA -0.684 57.272 58.100 -0.240 0.000 1.209 60 Y CB 0.234 38.519 38.460 -0.292 0.000 1.166 60 Y HN 0.389 nan 8.280 nan 0.000 0.531 61 H N -0.671 118.436 119.070 0.062 0.000 2.567 61 H HA 0.340 4.797 4.556 -0.165 0.000 0.345 61 H C -0.223 175.136 175.328 0.051 0.000 1.169 61 H CA -1.272 54.795 56.048 0.033 0.000 1.227 61 H CB 0.978 30.744 29.762 0.007 0.000 1.607 61 H HN -0.212 nan 8.280 nan 0.000 0.534 62 K N 1.495 122.017 120.400 0.203 0.000 2.448 62 K HA 0.163 4.388 4.320 -0.159 0.000 0.278 62 K C -0.926 175.856 176.600 0.304 0.000 1.009 62 K CA 0.190 56.558 56.287 0.136 0.000 0.995 62 K CB 0.031 32.507 32.500 -0.041 0.000 0.917 62 K HN 0.374 nan 8.250 nan 0.000 0.481 63 L N 3.511 124.891 121.223 0.263 0.000 2.362 63 L HA 0.465 4.709 4.340 -0.159 0.000 0.275 63 L C -0.221 176.910 176.870 0.435 0.000 0.998 63 L CA -1.206 53.835 54.840 0.336 0.000 0.820 63 L CB 1.089 43.257 42.059 0.182 0.000 1.270 63 L HN 0.395 nan 8.230 nan 0.000 0.415 64 F N 2.732 122.917 119.950 0.392 0.000 2.456 64 F HA 0.225 4.656 4.527 -0.160 0.000 0.358 64 F C 0.163 176.074 175.800 0.186 0.000 1.095 64 F CA -0.116 58.107 58.000 0.372 0.000 1.216 64 F CB 0.607 39.755 39.000 0.248 0.000 1.125 64 F HN 0.413 nan 8.300 nan 0.000 0.549 65 D N 5.273 125.300 120.400 -0.622 0.000 2.464 65 D HA 0.348 4.892 4.640 -0.159 0.000 0.243 65 D C 0.726 176.482 176.300 -0.907 0.000 1.104 65 D CA -0.003 53.661 54.000 -0.559 0.000 0.883 65 D CB 1.509 42.155 40.800 -0.257 0.000 1.050 65 D HN 0.707 nan 8.370 nan 0.000 0.524 66 A N 2.604 124.864 122.820 -0.934 0.000 1.986 66 A HA -0.185 4.039 4.320 -0.159 0.000 0.220 66 A C 1.929 179.208 177.584 -0.508 0.000 1.171 66 A CA 1.950 53.463 52.037 -0.872 0.000 0.640 66 A CB -0.393 17.883 19.000 -1.208 0.000 0.811 66 A HN 0.557 nan 8.150 nan 0.000 0.451 67 S N -1.006 114.487 115.700 -0.346 0.000 2.607 67 S HA -0.013 4.362 4.470 -0.159 0.000 0.224 67 S C 0.435 174.960 174.600 -0.124 0.000 0.969 67 S CA 0.879 58.973 58.200 -0.177 0.000 0.927 67 S CB -0.137 62.990 63.200 -0.122 0.000 0.772 67 S HN 0.486 nan 8.310 nan 0.000 0.533 68 D N 1.082 121.384 120.400 -0.163 0.000 2.431 68 D HA 0.221 4.766 4.640 -0.159 0.000 0.213 68 D C -0.158 176.120 176.300 -0.036 0.000 1.130 68 D CA 0.124 54.071 54.000 -0.089 0.000 0.834 68 D CB 0.893 41.635 40.800 -0.096 0.000 0.985 68 D HN 0.393 nan 8.370 nan 0.000 0.504 69 S N 0.208 115.894 115.700 -0.023 0.000 2.456 69 S HA 0.253 4.628 4.470 -0.159 0.000 0.316 69 S C 1.245 175.941 174.600 0.161 0.000 1.089 69 S CA -0.509 57.758 58.200 0.112 0.000 1.101 69 S CB 1.229 64.576 63.200 0.244 0.000 0.995 69 S HN 0.034 nan 8.310 nan 0.000 0.468 70 S N 3.271 119.055 115.700 0.141 0.000 2.489 70 S HA -0.045 4.330 4.470 -0.159 0.000 0.228 70 S C 1.446 176.140 174.600 0.157 0.000 0.995 70 S CA 0.814 59.093 58.200 0.131 0.000 0.934 70 S CB -0.362 62.892 63.200 0.090 0.000 0.771 70 S HN 0.806 nan 8.310 nan 0.000 0.522 71 S N -0.398 115.415 115.700 0.189 0.000 2.535 71 S HA 0.208 4.583 4.470 -0.159 0.000 0.214 71 S C 0.366 175.107 174.600 0.234 0.000 0.980 71 S CA -0.748 57.558 58.200 0.176 0.000 0.907 71 S CB -0.940 62.348 63.200 0.147 0.000 0.790 71 S HN 0.611 nan 8.310 nan 0.000 0.510 72 Y N 3.639 124.054 120.300 0.191 0.000 2.904 72 Y HA 0.146 4.600 4.550 -0.160 0.000 0.336 72 Y C -0.128 175.865 175.900 0.155 0.000 1.263 72 Y CA 0.315 58.550 58.100 0.226 0.000 1.547 72 Y CB 0.408 39.031 38.460 0.273 0.000 1.272 72 Y HN -0.054 nan 8.280 nan 0.000 0.596 73 K N 6.624 126.742 120.400 -0.469 0.000 2.450 73 K HA 0.103 4.328 4.320 -0.159 0.000 0.257 73 K C -0.787 175.342 176.600 -0.786 0.000 0.953 73 K CA -0.713 55.270 56.287 -0.505 0.000 0.844 73 K CB 0.975 33.352 32.500 -0.205 0.000 1.103 73 K HN 0.814 nan 8.250 nan 0.000 0.429 74 H N 3.431 122.016 119.070 -0.808 0.000 2.815 74 H HA 0.054 4.515 4.556 -0.158 0.000 0.350 74 H C -0.361 174.858 175.328 -0.182 0.000 1.080 74 H CA 1.185 56.972 56.048 -0.435 0.000 1.433 74 H CB 0.923 30.620 29.762 -0.109 0.000 1.432 74 H HN 0.683 nan 8.280 nan 0.000 0.592 75 N N 2.333 120.599 118.700 -0.724 0.000 3.411 75 N HA 0.024 4.668 4.740 -0.159 0.000 0.236 75 N C 0.980 176.134 175.510 -0.593 0.000 1.053 75 N CA 0.976 53.728 53.050 -0.497 0.000 1.133 75 N CB 0.293 38.625 38.487 -0.258 0.000 1.460 75 N HN 0.842 nan 8.380 nan 0.000 0.724 76 G N 0.756 109.360 108.800 -0.328 0.000 2.175 76 G HA2 -0.202 3.662 3.960 -0.159 0.000 0.244 76 G HA3 -0.202 3.662 3.960 -0.159 0.000 0.244 76 G C -0.143 174.745 174.900 -0.021 0.000 0.982 76 G CA 0.643 45.650 45.100 -0.156 0.000 0.641 76 G HN 0.485 nan 8.290 nan 0.000 0.527 77 T N 2.391 116.931 114.554 -0.024 0.000 2.853 77 T HA 0.368 4.623 4.350 -0.159 0.000 0.298 77 T C 0.559 175.293 174.700 0.056 0.000 0.978 77 T CA 0.205 62.306 62.100 0.002 0.000 1.152 77 T CB 0.763 69.614 68.868 -0.028 0.000 0.914 77 T HN 0.400 nan 8.240 nan 0.000 0.539 78 E N 2.980 123.219 120.200 0.065 0.000 2.360 78 E HA 0.278 4.533 4.350 -0.159 0.000 0.269 78 E C -0.396 176.254 176.600 0.082 0.000 1.022 78 E CA -0.119 56.341 56.400 0.100 0.000 0.887 78 E CB 0.905 30.653 29.700 0.080 0.000 0.990 78 E HN 0.423 nan 8.360 nan 0.000 0.426 79 L N 1.790 123.084 121.223 0.117 0.000 2.388 79 L HA 0.456 4.700 4.340 -0.159 0.000 0.264 79 L C -0.425 176.574 176.870 0.214 0.000 0.998 79 L CA -0.525 54.401 54.840 0.142 0.000 0.817 79 L CB 2.529 44.650 42.059 0.103 0.000 1.338 79 L HN 0.537 nan 8.230 nan 0.000 0.414 80 T N 2.921 117.595 114.554 0.201 0.000 2.909 80 T HA 0.570 4.825 4.350 -0.159 0.000 0.299 80 T C -1.367 173.418 174.700 0.141 0.000 1.073 80 T CA -0.430 61.752 62.100 0.135 0.000 0.999 80 T CB 2.445 71.355 68.868 0.068 0.000 1.098 80 T HN 0.348 nan 8.240 nan 0.000 0.477 81 L N 3.713 124.950 121.223 0.024 0.000 2.404 81 L HA 0.625 4.870 4.340 -0.159 0.000 0.272 81 L C -0.268 176.609 176.870 0.011 0.000 0.980 81 L CA -0.657 54.195 54.840 0.020 0.000 0.836 81 L CB 1.118 43.128 42.059 -0.082 0.000 1.238 81 L HN 0.673 nan 8.230 nan 0.000 0.408 82 R N 3.467 124.002 120.500 0.058 0.000 2.298 82 R HA 0.443 4.688 4.340 -0.159 0.000 0.310 82 R C -1.238 175.140 176.300 0.129 0.000 1.068 82 R CA -0.356 55.786 56.100 0.071 0.000 0.957 82 R CB 0.564 30.892 30.300 0.046 0.000 1.003 82 R HN 0.651 nan 8.270 nan 0.000 0.454 83 Y N 1.407 121.710 120.300 0.004 0.000 2.587 83 Y HA 0.174 4.503 4.550 -0.369 0.000 0.337 83 Y C 1.220 177.135 175.900 0.025 0.000 1.065 83 Y CA -0.397 57.723 58.100 0.033 0.000 1.126 83 Y CB 2.148 40.666 38.460 0.096 0.000 1.279 83 Y HN 0.856 nan 8.280 nan 0.000 0.489 84 S N -1.167 114.208 115.700 -0.541 0.000 2.399 84 S HA -0.190 4.185 4.470 -0.159 0.000 0.231 84 S C 1.246 175.814 174.600 -0.054 0.000 1.022 84 S CA 1.749 59.782 58.200 -0.278 0.000 0.983 84 S CB -0.936 62.053 63.200 -0.351 0.000 0.803 84 S HN 0.820 nan 8.310 nan 0.000 0.480 85 T N -1.867 112.764 114.554 0.129 0.000 3.107 85 T HA 0.587 4.842 4.350 -0.159 0.000 0.249 85 T C 0.915 175.709 174.700 0.155 0.000 1.096 85 T CA 0.144 62.343 62.100 0.166 0.000 1.012 85 T CB 0.147 69.139 68.868 0.207 0.000 0.977 85 T HN 0.955 nan 8.240 nan 0.000 0.527 86 G N 0.699 109.600 108.800 0.168 0.000 2.340 86 G HA2 0.329 4.194 3.960 -0.159 0.000 0.282 86 G HA3 0.329 4.194 3.960 -0.159 0.000 0.282 86 G C -0.916 174.041 174.900 0.096 0.000 1.312 86 G CA -0.382 44.775 45.100 0.094 0.000 0.942 86 G HN 0.629 nan 8.290 nan 0.000 0.495 87 T N -1.568 112.993 114.554 0.012 0.000 2.824 87 T HA 0.680 4.935 4.350 -0.159 0.000 0.280 87 T C 0.066 174.681 174.700 -0.140 0.000 0.995 87 T CA 0.257 62.340 62.100 -0.028 0.000 1.009 87 T CB 1.193 70.050 68.868 -0.018 0.000 0.955 87 T HN 2.104 nan 8.240 nan 0.000 0.452 88 V N 3.862 123.635 119.914 -0.235 0.000 2.439 88 V HA 0.846 4.871 4.120 -0.159 0.000 0.282 88 V C -0.280 175.644 176.094 -0.283 0.000 1.039 88 V CA -0.208 61.850 62.300 -0.404 0.000 0.913 88 V CB 0.929 32.304 31.823 -0.746 0.000 0.983 88 V HN 1.180 nan 8.190 nan 0.000 0.460 89 S N 4.085 119.670 115.700 -0.192 0.000 2.568 89 S HA 1.034 5.409 4.470 -0.159 0.000 0.293 89 S C -0.028 174.599 174.600 0.044 0.000 1.089 89 S CA -0.100 58.079 58.200 -0.036 0.000 0.945 89 S CB 1.758 64.955 63.200 -0.006 0.000 1.077 89 S HN 1.731 nan 8.310 nan 0.000 0.485 90 G N 0.427 109.330 108.800 0.173 0.000 2.677 90 G HA2 0.719 4.584 3.960 -0.159 0.000 0.283 90 G HA3 0.719 4.584 3.960 -0.159 0.000 0.283 90 G C -1.641 173.409 174.900 0.250 0.000 1.221 90 G CA -0.571 44.646 45.100 0.195 0.000 0.851 90 G HN 1.321 nan 8.290 nan 0.000 0.504 91 F N -1.259 118.714 119.950 0.039 0.000 2.645 91 F HA 0.797 5.229 4.527 -0.158 0.000 0.310 91 F C -0.994 174.722 175.800 -0.141 0.000 1.102 91 F CA -1.508 56.468 58.000 -0.040 0.000 0.952 91 F CB 1.225 40.208 39.000 -0.028 0.000 1.326 91 F HN 0.439 nan 8.300 nan 0.000 0.456 92 L N 2.404 123.591 121.223 -0.060 0.000 2.371 92 L HA 0.606 4.850 4.340 -0.159 0.000 0.272 92 L C -0.119 176.598 176.870 -0.255 0.000 1.124 92 L CA -0.127 54.557 54.840 -0.259 0.000 0.816 92 L CB 1.496 43.435 42.059 -0.200 0.000 1.129 92 L HN 0.851 nan 8.230 nan 0.000 0.448 93 S N 1.434 116.818 115.700 -0.527 0.000 2.579 93 S HA 0.397 4.771 4.470 -0.159 0.000 0.272 93 S C -1.277 172.990 174.600 -0.556 0.000 1.141 93 S CA -0.670 57.256 58.200 -0.456 0.000 0.843 93 S CB 2.468 65.408 63.200 -0.434 0.000 1.122 93 S HN 0.574 nan 8.310 nan 0.000 0.468 94 Q N 1.134 120.762 119.800 -0.286 0.000 2.342 94 Q HA 0.628 4.872 4.340 -0.159 0.000 0.267 94 Q C -1.888 174.195 176.000 0.138 0.000 1.038 94 Q CA -0.457 55.289 55.803 -0.095 0.000 0.832 94 Q CB 1.498 30.176 28.738 -0.101 0.000 1.323 94 Q HN 0.675 nan 8.270 nan 0.000 0.448 95 D N 2.151 122.715 120.400 0.273 0.000 2.692 95 D HA 0.342 4.887 4.640 -0.159 0.000 0.290 95 D C -1.146 175.233 176.300 0.132 0.000 1.281 95 D CA -0.509 53.647 54.000 0.260 0.000 0.804 95 D CB 1.471 42.504 40.800 0.387 0.000 1.331 95 D HN 0.606 nan 8.370 nan 0.000 0.432 96 I N 1.633 122.264 120.570 0.101 0.000 2.496 96 I HA 0.245 4.320 4.170 -0.159 0.000 0.285 96 I C 0.108 176.224 176.117 -0.001 0.000 1.080 96 I CA 0.072 61.402 61.300 0.050 0.000 1.404 96 I CB 0.578 38.616 38.000 0.064 0.000 1.403 96 I HN 0.151 nan 8.210 nan 0.000 0.539 97 I N 5.406 125.960 120.570 -0.027 0.000 2.465 97 I HA 0.271 4.346 4.170 -0.159 0.000 0.291 97 I C -0.249 175.863 176.117 -0.008 0.000 1.014 97 I CA -0.398 60.867 61.300 -0.060 0.000 1.093 97 I CB 2.033 39.957 38.000 -0.126 0.000 1.267 97 I HN 0.438 nan 8.210 nan 0.000 0.431 98 T N 5.771 120.333 114.554 0.014 0.000 2.758 98 T HA 0.483 4.738 4.350 -0.159 0.000 0.285 98 T C -0.412 174.323 174.700 0.058 0.000 0.981 98 T CA -0.348 61.775 62.100 0.037 0.000 0.965 98 T CB 1.185 70.081 68.868 0.047 0.000 0.927 98 T HN 0.221 nan 8.240 nan 0.000 0.448 99 V N 2.909 122.857 119.914 0.058 0.000 2.398 99 V HA 0.561 4.586 4.120 -0.159 0.000 0.282 99 V C 0.776 176.892 176.094 0.037 0.000 1.014 99 V CA -0.999 61.347 62.300 0.077 0.000 0.838 99 V CB 1.117 32.992 31.823 0.086 0.000 1.018 99 V HN 1.157 nan 8.190 nan 0.000 0.432 100 G N 3.597 112.419 108.800 0.037 0.000 2.195 100 G HA2 0.113 3.978 3.960 -0.159 0.000 0.256 100 G HA3 0.113 3.978 3.960 -0.159 0.000 0.256 100 G C 1.310 176.224 174.900 0.024 0.000 0.817 100 G CA 0.822 45.935 45.100 0.022 0.000 1.235 100 G HN 2.296 nan 8.290 nan 0.000 0.358 101 G N 0.101 108.919 108.800 0.030 0.000 2.270 101 G HA2 -0.335 3.529 3.960 -0.159 0.000 0.268 101 G HA3 -0.335 3.529 3.960 -0.159 0.000 0.268 101 G C 0.610 175.525 174.900 0.024 0.000 0.982 101 G CA 0.805 45.921 45.100 0.027 0.000 0.628 101 G HN 1.327 nan 8.290 nan 0.000 0.544 102 I N 1.754 122.338 120.570 0.024 0.000 2.385 102 I HA 0.538 4.613 4.170 -0.159 0.000 0.294 102 I C 0.674 176.804 176.117 0.021 0.000 0.988 102 I CA 0.073 61.385 61.300 0.020 0.000 1.265 102 I CB 1.886 39.898 38.000 0.019 0.000 1.388 102 I HN 0.248 nan 8.210 nan 0.000 0.480 103 T N 3.851 118.414 114.554 0.016 0.000 2.848 103 T HA 0.783 5.037 4.350 -0.159 0.000 0.285 103 T C -0.743 173.962 174.700 0.008 0.000 0.995 103 T CA -0.636 61.474 62.100 0.016 0.000 0.970 103 T CB 1.439 70.320 68.868 0.022 0.000 0.976 103 T HN 0.280 nan 8.240 nan 0.000 0.441 104 V N 1.367 121.284 119.914 0.004 0.000 2.841 104 V HA 0.581 4.606 4.120 -0.159 0.000 0.310 104 V C 0.322 176.417 176.094 0.002 0.000 1.090 104 V CA -1.104 61.194 62.300 -0.003 0.000 0.930 104 V CB 1.812 33.629 31.823 -0.011 0.000 1.014 104 V HN 1.013 nan 8.190 nan 0.000 0.425 105 T N 3.801 118.358 114.554 0.005 0.000 2.814 105 T HA 0.485 4.740 4.350 -0.159 0.000 0.297 105 T C -0.312 174.393 174.700 0.008 0.000 0.956 105 T CA 0.220 62.328 62.100 0.014 0.000 1.123 105 T CB 0.750 69.625 68.868 0.011 0.000 0.902 105 T HN 0.789 nan 8.240 nan 0.000 0.528 106 Q N 3.071 122.889 119.800 0.030 0.000 2.315 106 Q HA 0.419 4.664 4.340 -0.159 0.000 0.273 106 Q C -1.183 174.864 176.000 0.078 0.000 1.053 106 Q CA -0.625 55.196 55.803 0.030 0.000 0.817 106 Q CB 1.293 30.036 28.738 0.008 0.000 1.326 106 Q HN 0.523 nan 8.270 nan 0.000 0.423 107 M N 5.015 124.614 119.600 -0.001 0.000 2.162 107 M HA 0.394 4.778 4.480 -0.159 0.000 0.356 107 M C -0.704 175.558 176.300 -0.063 0.000 1.303 107 M CA -0.225 55.026 55.300 -0.081 0.000 1.116 107 M CB -0.297 32.225 32.600 -0.131 0.000 1.632 107 M HN 0.665 nan 8.290 nan 0.000 0.469 108 F N 0.002 119.788 119.950 -0.274 0.000 2.613 108 F HA 0.888 5.318 4.527 -0.162 0.000 0.314 108 F C -0.065 175.475 175.800 -0.434 0.000 1.075 108 F CA -1.347 56.427 58.000 -0.377 0.000 0.945 108 F CB 1.005 39.779 39.000 -0.376 0.000 1.310 108 F HN 0.516 nan 8.300 nan 0.000 0.467 109 G N 0.910 109.428 108.800 -0.470 0.000 2.325 109 G HA2 0.438 4.302 3.960 -0.159 0.000 0.298 109 G HA3 0.438 4.302 3.960 -0.159 0.000 0.298 109 G C -1.273 173.488 174.900 -0.232 0.000 1.134 109 G CA -0.590 44.185 45.100 -0.540 0.000 0.876 109 G HN 0.728 nan 8.290 nan 0.000 0.452 110 E N 1.550 121.479 120.200 -0.452 0.000 2.130 110 E HA 0.248 4.502 4.350 -0.159 0.000 0.284 110 E C -0.395 176.066 176.600 -0.232 0.000 1.018 110 E CA -0.402 55.769 56.400 -0.382 0.000 0.817 110 E CB 1.957 31.147 29.700 -0.850 0.000 1.078 110 E HN 0.189 nan 8.360 nan 0.000 0.396 111 V N 3.556 123.461 119.914 -0.015 0.000 2.461 111 V HA 0.032 4.057 4.120 -0.159 0.000 0.275 111 V C 1.294 177.405 176.094 0.028 0.000 1.047 111 V CA 0.246 62.551 62.300 0.007 0.000 0.955 111 V CB 1.189 32.969 31.823 -0.071 0.000 0.988 111 V HN 0.857 nan 8.190 nan 0.000 0.471 112 T N 0.626 115.219 114.554 0.064 0.000 3.001 112 T HA 0.296 4.551 4.350 -0.159 0.000 0.251 112 T C 0.280 175.020 174.700 0.066 0.000 1.040 112 T CA -0.012 62.168 62.100 0.133 0.000 0.985 112 T CB 0.368 69.380 68.868 0.240 0.000 1.011 112 T HN 0.634 nan 8.240 nan 0.000 0.509 113 E N -0.127 120.002 120.200 -0.117 0.000 2.363 113 E HA 0.605 4.860 4.350 -0.159 0.000 0.281 113 E C -1.992 174.355 176.600 -0.423 0.000 0.953 113 E CA -0.723 55.443 56.400 -0.391 0.000 0.778 113 E CB 2.019 31.473 29.700 -0.411 0.000 1.220 113 E HN 0.247 nan 8.360 nan 0.000 0.431 114 M N 3.184 122.479 119.600 -0.508 0.000 2.465 114 M HA 0.394 4.779 4.480 -0.159 0.000 0.284 114 M C -2.598 173.522 176.300 -0.301 0.000 1.212 114 M CA -1.921 53.088 55.300 -0.486 0.000 0.910 114 M CB 2.486 34.706 32.600 -0.633 0.000 1.725 114 M HN 0.335 nan 8.290 nan 0.000 0.477 115 P HA 0.100 nan 4.420 nan 0.000 0.267 115 P C -0.219 177.166 177.300 0.141 0.000 1.200 115 P CA 0.109 63.242 63.100 0.055 0.000 0.772 115 P CB 0.470 32.288 31.700 0.198 0.000 0.855 116 A N 3.421 126.292 122.820 0.085 0.000 1.930 116 A HA -0.029 4.196 4.320 -0.159 0.000 0.217 116 A C 0.819 178.450 177.584 0.077 0.000 1.175 116 A CA 1.336 53.424 52.037 0.084 0.000 0.627 116 A CB -0.415 18.618 19.000 0.056 0.000 0.815 116 A HN 0.443 nan 8.150 nan 0.000 0.443 117 L N -0.665 120.586 121.223 0.048 0.000 2.329 117 L HA 0.390 4.635 4.340 -0.159 0.000 0.279 117 L C -1.943 174.842 176.870 -0.141 0.000 1.014 117 L CA -1.903 52.908 54.840 -0.048 0.000 0.814 117 L CB 1.332 43.361 42.059 -0.050 0.000 1.257 117 L HN 0.034 nan 8.230 nan 0.000 0.424 118 P HA 0.021 nan 4.420 nan 0.000 0.255 118 P C 1.355 178.406 177.300 -0.416 0.000 1.248 118 P CA 0.365 63.238 63.100 -0.378 0.000 0.807 118 P CB 0.208 31.683 31.700 -0.375 0.000 1.150 119 F N 1.548 121.400 119.950 -0.164 0.000 2.161 119 F HA -0.158 4.452 4.527 0.137 0.000 0.300 119 F C 2.560 178.285 175.800 -0.125 0.000 1.089 119 F CA 1.495 59.366 58.000 -0.214 0.000 1.282 119 F CB -1.427 37.419 39.000 -0.257 0.000 1.010 119 F HN -0.097 nan 8.300 nan 0.000 0.485 120 M N -0.669 118.981 119.600 0.084 0.000 2.460 120 M HA -0.058 4.327 4.480 -0.159 0.000 0.263 120 M C 1.259 177.564 176.300 0.007 0.000 1.071 120 M CA 1.730 57.085 55.300 0.092 0.000 1.096 120 M CB -0.765 31.875 32.600 0.066 0.000 1.408 120 M HN 0.211 nan 8.290 nan 0.000 0.463 121 L N 0.925 122.109 121.223 -0.065 0.000 2.558 121 L HA 0.348 4.593 4.340 -0.159 0.000 0.225 121 L C 1.203 177.955 176.870 -0.197 0.000 1.128 121 L CA -0.572 54.207 54.840 -0.102 0.000 0.868 121 L CB -0.676 41.339 42.059 -0.073 0.000 1.006 121 L HN 0.308 nan 8.230 nan 0.000 0.454 122 A N 0.647 123.294 122.820 -0.289 0.000 2.492 122 A HA 0.083 4.308 4.320 -0.159 0.000 0.254 122 A C 1.112 178.367 177.584 -0.547 0.000 1.091 122 A CA -0.174 51.457 52.037 -0.678 0.000 0.768 122 A CB 0.257 18.489 19.000 -1.280 0.000 1.028 122 A HN 0.190 nan 8.150 nan 0.000 0.498 123 E N 1.519 121.346 120.200 -0.622 0.000 2.435 123 E HA 0.031 4.285 4.350 -0.159 0.000 0.195 123 E C 0.000 176.237 176.600 -0.606 0.000 1.029 123 E CA 0.380 56.445 56.400 -0.558 0.000 0.865 123 E CB -0.147 29.170 29.700 -0.638 0.000 0.833 123 E HN 0.740 nan 8.360 nan 0.000 0.510 124 F N -0.528 119.072 119.950 -0.584 0.000 2.457 124 F HA 0.435 4.863 4.527 -0.166 0.000 0.330 124 F C 0.937 176.608 175.800 -0.214 0.000 1.069 124 F CA -1.057 56.615 58.000 -0.548 0.000 1.009 124 F CB 0.699 39.357 39.000 -0.570 0.000 1.276 124 F HN -0.366 nan 8.300 nan 0.000 0.492 125 D N -0.137 120.286 120.400 0.039 0.000 2.338 125 D HA 0.283 4.828 4.640 -0.159 0.000 0.208 125 D C 0.811 177.110 176.300 -0.003 0.000 0.997 125 D CA 0.908 54.909 54.000 0.002 0.000 0.880 125 D CB 0.874 41.836 40.800 0.269 0.000 0.980 125 D HN 0.777 nan 8.370 nan 0.000 0.509 126 G N -0.322 108.575 108.800 0.161 0.000 2.650 126 G HA2 0.475 4.340 3.960 -0.159 0.000 0.310 126 G HA3 0.475 4.340 3.960 -0.159 0.000 0.310 126 G C -1.831 173.120 174.900 0.085 0.000 1.270 126 G CA -0.379 44.773 45.100 0.087 0.000 0.810 126 G HN -0.052 nan 8.290 nan 0.000 0.493 127 V N -0.198 119.726 119.914 0.015 0.000 2.686 127 V HA 0.566 4.591 4.120 -0.159 0.000 0.306 127 V C -0.668 175.369 176.094 -0.095 0.000 1.065 127 V CA -0.654 61.622 62.300 -0.041 0.000 0.894 127 V CB 1.849 33.732 31.823 0.100 0.000 1.004 127 V HN 0.617 nan 8.190 nan 0.000 0.424 128 V N 3.638 123.413 119.914 -0.233 0.000 2.293 128 V HA 0.554 4.579 4.120 -0.159 0.000 0.275 128 V C 0.869 176.927 176.094 -0.060 0.000 1.021 128 V CA -0.336 61.855 62.300 -0.183 0.000 0.815 128 V CB 1.459 33.102 31.823 -0.300 0.000 1.025 128 V HN 0.993 nan 8.190 nan 0.000 0.448 129 G N 5.148 113.945 108.800 -0.006 0.000 2.361 129 G HA2 0.376 4.241 3.960 -0.159 0.000 0.260 129 G HA3 0.376 4.241 3.960 -0.159 0.000 0.260 129 G C 0.498 175.404 174.900 0.010 0.000 1.261 129 G CA -0.410 44.711 45.100 0.035 0.000 0.897 129 G HN 0.534 nan 8.290 nan 0.000 0.499 130 M N 2.826 122.421 119.600 -0.009 0.000 2.404 130 M HA 0.192 4.577 4.480 -0.159 0.000 0.271 130 M C 1.300 177.683 176.300 0.138 0.000 1.128 130 M CA -0.591 54.642 55.300 -0.112 0.000 0.982 130 M CB 0.251 32.593 32.600 -0.430 0.000 1.445 130 M HN 0.529 nan 8.290 nan 0.000 0.495 131 G N 0.008 108.925 108.800 0.195 0.000 2.535 131 G HA2 0.482 4.346 3.960 -0.159 0.000 0.282 131 G HA3 0.482 4.346 3.960 -0.159 0.000 0.282 131 G C -0.717 174.218 174.900 0.058 0.000 1.350 131 G CA -0.477 44.776 45.100 0.255 0.000 1.039 131 G HN 0.141 nan 8.290 nan 0.000 0.509 132 F N -1.158 118.799 119.950 0.013 0.000 2.378 132 F HA 0.348 4.778 4.527 -0.161 0.000 0.325 132 F C 1.636 177.437 175.800 0.001 0.000 1.097 132 F CA -0.544 57.442 58.000 -0.023 0.000 1.079 132 F CB 1.532 40.452 39.000 -0.134 0.000 1.240 132 F HN 0.296 nan 8.300 nan 0.000 0.519 133 I N 0.776 121.461 120.570 0.192 0.000 2.335 133 I HA -0.266 3.808 4.170 -0.159 0.000 0.251 133 I C 1.743 177.914 176.117 0.089 0.000 1.129 133 I CA 1.432 62.795 61.300 0.105 0.000 1.402 133 I CB -0.056 37.986 38.000 0.070 0.000 1.069 133 I HN 0.694 nan 8.210 nan 0.000 0.424 134 E N 0.516 120.775 120.200 0.098 0.000 2.219 134 E HA -0.268 3.987 4.350 -0.159 0.000 0.198 134 E C 1.547 178.172 176.600 0.042 0.000 0.998 134 E CA 1.226 57.647 56.400 0.035 0.000 0.818 134 E CB -0.041 29.640 29.700 -0.032 0.000 0.741 134 E HN 0.624 nan 8.360 nan 0.000 0.477 135 Q N -0.680 119.168 119.800 0.079 0.000 2.198 135 Q HA 0.336 4.581 4.340 -0.159 0.000 0.209 135 Q C -0.443 175.609 176.000 0.087 0.000 0.848 135 Q CA -0.189 55.663 55.803 0.081 0.000 0.974 135 Q CB 1.243 30.043 28.738 0.103 0.000 1.115 135 Q HN 0.089 nan 8.270 nan 0.000 0.494 136 A N 1.325 124.187 122.820 0.069 0.000 2.409 136 A HA 0.314 4.538 4.320 -0.159 0.000 0.267 136 A C 0.059 177.667 177.584 0.039 0.000 1.127 136 A CA -0.387 51.678 52.037 0.047 0.000 0.795 136 A CB 0.031 19.042 19.000 0.019 0.000 1.061 136 A HN 0.306 nan 8.150 nan 0.000 0.502 137 I N 2.198 122.800 120.570 0.053 0.000 2.683 137 I HA 0.245 4.320 4.170 -0.159 0.000 0.286 137 I C 1.560 177.677 176.117 0.001 0.000 1.175 137 I CA 1.644 62.979 61.300 0.058 0.000 1.429 137 I CB 0.471 38.556 38.000 0.142 0.000 1.371 137 I HN 1.036 nan 8.210 nan 0.000 0.569 138 G N 5.348 114.153 108.800 0.008 0.000 2.189 138 G HA2 -0.345 3.520 3.960 -0.159 0.000 0.267 138 G HA3 -0.345 3.520 3.960 -0.159 0.000 0.267 138 G C 0.789 175.676 174.900 -0.021 0.000 0.975 138 G CA 0.111 45.203 45.100 -0.014 0.000 0.644 138 G HN 0.661 nan 8.290 nan 0.000 0.537 139 R N -2.329 118.164 120.500 -0.011 0.000 3.516 139 R HA -0.191 4.054 4.340 -0.159 0.000 0.271 139 R C 0.973 177.258 176.300 -0.024 0.000 1.098 139 R CA 1.199 57.294 56.100 -0.008 0.000 0.732 139 R CB -2.622 27.676 30.300 -0.003 0.000 1.152 139 R HN 1.730 nan 8.270 nan 0.000 0.455 140 V N -0.100 119.785 119.914 -0.048 0.000 2.686 140 V HA 0.253 4.277 4.120 -0.159 0.000 0.295 140 V C 0.826 176.892 176.094 -0.047 0.000 1.055 140 V CA -0.089 62.171 62.300 -0.065 0.000 1.050 140 V CB 1.512 33.267 31.823 -0.114 0.000 0.984 140 V HN 0.294 nan 8.190 nan 0.000 0.482 141 T N 9.261 123.791 114.554 -0.040 0.000 2.793 141 T HA 0.228 4.483 4.350 -0.159 0.000 0.289 141 T C -2.305 172.379 174.700 -0.026 0.000 0.956 141 T CA 0.027 62.113 62.100 -0.024 0.000 1.177 141 T CB 0.336 69.189 68.868 -0.024 0.000 0.897 141 T HN 0.795 nan 8.240 nan 0.000 0.533 142 P HA 0.288 nan 4.420 nan 0.000 0.274 142 P C 1.147 178.454 177.300 0.012 0.000 1.246 142 P CA -0.662 62.439 63.100 0.001 0.000 0.795 142 P CB 0.768 32.487 31.700 0.031 0.000 1.006 143 I N 0.377 120.958 120.570 0.018 0.000 2.252 143 I HA -0.230 3.845 4.170 -0.159 0.000 0.245 143 I C 1.756 177.915 176.117 0.070 0.000 1.102 143 I CA 1.392 62.709 61.300 0.027 0.000 1.385 143 I CB -0.157 37.856 38.000 0.023 0.000 1.064 143 I HN 0.204 nan 8.210 nan 0.000 0.414 144 F N 1.872 121.780 119.950 -0.070 0.000 2.234 144 F HA -0.227 4.205 4.527 -0.158 0.000 0.299 144 F C 1.888 177.680 175.800 -0.013 0.000 1.087 144 F CA 1.653 59.620 58.000 -0.056 0.000 1.340 144 F CB -0.392 38.561 39.000 -0.079 0.000 1.031 144 F HN 0.146 nan 8.300 nan 0.000 0.500 145 D N -0.191 120.206 120.400 -0.006 0.000 2.117 145 D HA -0.181 4.364 4.640 -0.159 0.000 0.197 145 D C 2.007 178.245 176.300 -0.103 0.000 0.987 145 D CA 1.185 55.148 54.000 -0.061 0.000 0.829 145 D CB -0.353 40.445 40.800 -0.004 0.000 0.961 145 D HN 0.178 nan 8.370 nan 0.000 0.460 146 N N 0.208 118.863 118.700 -0.076 0.000 2.120 146 N HA -0.076 4.569 4.740 -0.159 0.000 0.188 146 N C 1.972 177.415 175.510 -0.112 0.000 1.024 146 N CA 0.513 53.519 53.050 -0.074 0.000 0.852 146 N CB -0.151 38.309 38.487 -0.044 0.000 1.003 146 N HN 0.293 nan 8.380 nan 0.000 0.424 147 I N 0.920 121.391 120.570 -0.166 0.000 2.179 147 I HA -0.217 3.858 4.170 -0.159 0.000 0.242 147 I C 2.047 177.997 176.117 -0.279 0.000 1.088 147 I CA 0.876 62.048 61.300 -0.213 0.000 1.357 147 I CB -0.269 37.596 38.000 -0.225 0.000 1.051 147 I HN 0.035 nan 8.210 nan 0.000 0.409 148 I N 0.909 121.232 120.570 -0.411 0.000 2.208 148 I HA -0.310 3.764 4.170 -0.159 0.000 0.245 148 I C 2.608 178.633 176.117 -0.153 0.000 1.097 148 I CA 1.905 63.022 61.300 -0.305 0.000 1.363 148 I CB -0.341 37.482 38.000 -0.296 0.000 1.051 148 I HN 0.318 nan 8.210 nan 0.000 0.413 149 S N -0.145 115.481 115.700 -0.123 0.000 2.607 149 S HA -0.084 4.290 4.470 -0.159 0.000 0.224 149 S C 1.651 176.215 174.600 -0.059 0.000 0.969 149 S CA 0.395 58.551 58.200 -0.073 0.000 0.927 149 S CB -0.209 62.957 63.200 -0.055 0.000 0.772 149 S HN 0.503 nan 8.310 nan 0.000 0.533 150 Q N 0.408 120.166 119.800 -0.070 0.000 2.389 150 Q HA 0.198 4.443 4.340 -0.159 0.000 0.204 150 Q C 1.457 177.433 176.000 -0.040 0.000 0.944 150 Q CA 0.344 56.118 55.803 -0.049 0.000 0.908 150 Q CB -0.254 28.455 28.738 -0.049 0.000 1.002 150 Q HN 0.806 nan 8.270 nan 0.000 0.493 151 G N 1.114 109.884 108.800 -0.050 0.000 2.179 151 G HA2 -0.290 3.574 3.960 -0.159 0.000 0.257 151 G HA3 -0.290 3.574 3.960 -0.159 0.000 0.257 151 G C 0.779 175.664 174.900 -0.025 0.000 1.010 151 G CA 0.569 45.648 45.100 -0.035 0.000 0.736 151 G HN 0.408 nan 8.290 nan 0.000 0.513 152 V N -2.591 117.305 119.914 -0.029 0.000 3.354 152 V HA 0.504 4.529 4.120 -0.159 0.000 0.258 152 V C 1.507 177.600 176.094 -0.001 0.000 1.159 152 V CA 0.437 62.729 62.300 -0.013 0.000 1.125 152 V CB -0.115 31.701 31.823 -0.011 0.000 0.774 152 V HN 0.364 nan 8.190 nan 0.000 0.464 153 L N 1.296 122.515 121.223 -0.006 0.000 2.397 153 L HA 0.272 4.516 4.340 -0.159 0.000 0.271 153 L C 1.786 178.678 176.870 0.036 0.000 1.148 153 L CA 0.044 54.899 54.840 0.025 0.000 0.825 153 L CB 0.771 42.848 42.059 0.031 0.000 1.117 153 L HN 0.138 nan 8.230 nan 0.000 0.456 154 K N 1.179 121.610 120.400 0.053 0.000 2.063 154 K HA -0.081 4.144 4.320 -0.159 0.000 0.208 154 K C 0.051 176.684 176.600 0.055 0.000 1.048 154 K CA 1.283 57.600 56.287 0.051 0.000 0.928 154 K CB 0.390 32.925 32.500 0.059 0.000 0.713 154 K HN 0.538 nan 8.250 nan 0.000 0.442 155 E N 0.184 120.430 120.200 0.077 0.000 2.390 155 E HA 0.107 4.362 4.350 -0.159 0.000 0.277 155 E C -1.502 175.174 176.600 0.125 0.000 0.939 155 E CA -0.542 55.906 56.400 0.079 0.000 0.769 155 E CB 1.632 31.375 29.700 0.071 0.000 1.251 155 E HN 0.028 nan 8.360 nan 0.000 0.450 156 D N 1.506 121.983 120.400 0.129 0.000 2.801 156 D HA 0.162 4.707 4.640 -0.159 0.000 0.232 156 D C 0.149 176.661 176.300 0.354 0.000 1.128 156 D CA 0.290 54.423 54.000 0.223 0.000 1.003 156 D CB -0.102 40.788 40.800 0.151 0.000 1.110 156 D HN 0.206 nan 8.370 nan 0.000 0.477 157 V N -1.604 118.513 119.914 0.338 0.000 3.141 157 V HA 0.903 4.928 4.120 -0.159 0.000 0.312 157 V C -0.942 175.278 176.094 0.211 0.000 1.157 157 V CA -1.158 61.239 62.300 0.163 0.000 1.041 157 V CB 2.281 34.097 31.823 -0.012 0.000 1.071 157 V HN 0.036 nan 8.190 nan 0.000 0.441 158 F N 0.174 120.069 119.950 -0.092 0.000 2.631 158 F HA 0.944 5.376 4.527 -0.159 0.000 0.308 158 F C -0.512 175.260 175.800 -0.046 0.000 1.097 158 F CA -0.280 57.628 58.000 -0.153 0.000 0.952 158 F CB 1.408 40.151 39.000 -0.429 0.000 1.307 158 F HN 0.945 nan 8.300 nan 0.000 0.450 159 S N 1.507 117.265 115.700 0.096 0.000 2.549 159 S HA 0.841 5.216 4.470 -0.159 0.000 0.280 159 S C -1.890 172.657 174.600 -0.089 0.000 1.109 159 S CA -0.572 57.650 58.200 0.036 0.000 0.905 159 S CB 1.638 64.896 63.200 0.096 0.000 1.081 159 S HN 0.581 nan 8.310 nan 0.000 0.477 160 F N 2.294 122.011 119.950 -0.388 0.000 2.493 160 F HA 0.506 4.937 4.527 -0.159 0.000 0.329 160 F C -0.717 174.698 175.800 -0.643 0.000 1.126 160 F CA -0.772 56.979 58.000 -0.415 0.000 0.937 160 F CB 1.752 40.490 39.000 -0.437 0.000 1.146 160 F HN 0.765 nan 8.300 nan 0.000 0.442 161 Y N 4.545 124.678 120.300 -0.278 0.000 2.328 161 Y HA 0.543 5.000 4.550 -0.156 0.000 0.337 161 Y C -1.852 174.106 175.900 0.097 0.000 0.966 161 Y CA -1.315 56.740 58.100 -0.075 0.000 1.136 161 Y CB 0.498 39.020 38.460 0.103 0.000 1.170 161 Y HN 0.412 nan 8.280 nan 0.000 0.470 162 Y N 5.015 124.945 120.300 -0.617 0.000 2.335 162 Y HA 0.335 4.790 4.550 -0.159 0.000 0.338 162 Y C 0.225 175.724 175.900 -0.668 0.000 0.977 162 Y CA -1.623 56.058 58.100 -0.698 0.000 1.114 162 Y CB 1.387 39.358 38.460 -0.814 0.000 1.182 162 Y HN 0.709 nan 8.280 nan 0.000 0.463 163 N N 1.960 120.497 118.700 -0.270 0.000 2.458 163 N HA 0.339 4.984 4.740 -0.159 0.000 0.271 163 N C -0.355 175.153 175.510 -0.003 0.000 1.210 163 N CA -0.817 52.169 53.050 -0.107 0.000 0.978 163 N CB 0.883 39.394 38.487 0.041 0.000 1.206 163 N HN 0.437 nan 8.380 nan 0.000 0.536 164 R N 1.211 121.626 120.500 -0.143 0.000 2.582 164 R HA 0.076 4.320 4.340 -0.159 0.000 0.271 164 R C -0.726 175.560 176.300 -0.024 0.000 1.078 164 R CA -0.414 55.629 56.100 -0.095 0.000 1.127 164 R CB 0.107 30.294 30.300 -0.189 0.000 1.038 164 R HN 0.617 nan 8.270 nan 0.000 0.500 165 D N 0.347 120.742 120.400 -0.007 0.000 2.458 165 D HA -0.000 4.544 4.640 -0.159 0.000 0.243 165 D C -0.224 176.068 176.300 -0.012 0.000 1.146 165 D CA 0.736 54.721 54.000 -0.024 0.000 0.877 165 D CB 0.782 41.565 40.800 -0.027 0.000 1.176 165 D HN 0.349 nan 8.370 nan 0.000 0.461 172 L N 5.051 126.355 121.223 0.136 0.000 2.369 172 L HA 0.609 4.854 4.340 -0.159 0.000 0.279 172 L C 1.454 178.419 176.870 0.158 0.000 1.108 172 L CA 1.023 55.958 54.840 0.159 0.000 0.852 172 L CB 0.550 42.742 42.059 0.220 0.000 1.169 172 L HN 0.923 nan 8.230 nan 0.000 0.452 173 G N 3.227 112.087 108.800 0.100 0.000 2.443 173 G HA2 0.379 4.244 3.960 -0.159 0.000 0.219 173 G HA3 0.379 4.244 3.960 -0.159 0.000 0.219 173 G C 0.582 175.564 174.900 0.136 0.000 1.131 173 G CA 0.649 45.790 45.100 0.068 0.000 0.775 173 G HN 1.119 nan 8.290 nan 0.000 0.547 174 G N -1.912 106.983 108.800 0.158 0.000 2.320 174 G HA2 0.455 4.319 3.960 -0.159 0.000 0.297 174 G HA3 0.455 4.319 3.960 -0.159 0.000 0.297 174 G C -1.934 173.099 174.900 0.220 0.000 1.344 174 G CA -0.237 44.964 45.100 0.169 0.000 0.851 174 G HN 0.479 nan 8.290 nan 0.000 0.567 175 Q N -0.479 119.455 119.800 0.224 0.000 2.313 175 Q HA 0.533 4.778 4.340 -0.159 0.000 0.260 175 Q C -1.876 174.105 176.000 -0.033 0.000 0.972 175 Q CA -0.809 55.068 55.803 0.124 0.000 0.886 175 Q CB 2.317 31.170 28.738 0.191 0.000 1.373 175 Q HN 0.948 nan 8.270 nan 0.000 0.416 176 I N 3.739 124.162 120.570 -0.244 0.000 2.359 176 I HA 0.512 4.587 4.170 -0.159 0.000 0.294 176 I C -1.329 174.617 176.117 -0.284 0.000 0.987 176 I CA -0.692 60.293 61.300 -0.526 0.000 1.225 176 I CB 1.304 38.680 38.000 -1.040 0.000 1.366 176 I HN 0.441 nan 8.210 nan 0.000 0.466 177 V N 8.131 127.951 119.914 -0.158 0.000 2.417 177 V HA 0.379 4.404 4.120 -0.159 0.000 0.291 177 V C 0.026 176.119 176.094 -0.002 0.000 1.024 177 V CA -0.646 61.641 62.300 -0.022 0.000 0.861 177 V CB 1.475 33.366 31.823 0.112 0.000 0.985 177 V HN 0.564 nan 8.190 nan 0.000 0.436 178 L N 4.213 125.447 121.223 0.018 0.000 2.289 178 L HA 0.659 4.904 4.340 -0.159 0.000 0.285 178 L C 1.290 178.267 176.870 0.179 0.000 1.049 178 L CA 0.182 55.101 54.840 0.132 0.000 0.804 178 L CB 1.153 43.287 42.059 0.124 0.000 1.195 178 L HN 0.927 nan 8.230 nan 0.000 0.428 179 G N 2.021 110.980 108.800 0.266 0.000 2.179 179 G HA2 -0.113 3.751 3.960 -0.159 0.000 0.260 179 G HA3 -0.113 3.751 3.960 -0.159 0.000 0.260 179 G C 0.267 175.257 174.900 0.150 0.000 0.977 179 G CA 0.007 45.230 45.100 0.206 0.000 0.641 179 G HN 1.203 nan 8.290 nan 0.000 0.533 180 G N -1.879 107.009 108.800 0.147 0.000 2.500 180 G HA2 0.727 4.592 3.960 -0.159 0.000 0.299 180 G HA3 0.727 4.592 3.960 -0.159 0.000 0.299 180 G C -0.904 174.104 174.900 0.180 0.000 1.242 180 G CA 0.771 45.956 45.100 0.141 0.000 0.859 180 G HN 1.056 nan 8.290 nan 0.000 0.481 181 S N -1.012 114.833 115.700 0.242 0.000 2.671 181 S HA 0.659 5.034 4.470 -0.159 0.000 0.299 181 S C -1.910 172.886 174.600 0.326 0.000 1.116 181 S CA -0.423 58.012 58.200 0.391 0.000 0.912 181 S CB 2.017 65.537 63.200 0.532 0.000 1.130 181 S HN 0.638 nan 8.310 nan 0.000 0.501 182 D N 0.979 121.599 120.400 0.367 0.000 2.440 182 D HA 0.444 4.988 4.640 -0.159 0.000 0.252 182 D C -2.105 174.112 176.300 -0.139 0.000 1.180 182 D CA -2.094 51.984 54.000 0.131 0.000 0.894 182 D CB 1.603 42.524 40.800 0.202 0.000 1.111 182 D HN 0.031 nan 8.370 nan 0.000 0.544 183 P HA -0.105 nan 4.420 nan 0.000 0.225 183 P C 1.233 178.084 177.300 -0.748 0.000 1.148 183 P CA 0.717 63.313 63.100 -0.840 0.000 0.779 183 P CB 0.360 31.765 31.700 -0.491 0.000 0.780 184 Q N -1.257 118.202 119.800 -0.568 0.000 2.364 184 Q HA -0.158 4.087 4.340 -0.159 0.000 0.209 184 Q C 1.007 176.583 176.000 -0.707 0.000 0.977 184 Q CA 1.197 56.626 55.803 -0.623 0.000 0.885 184 Q CB -0.464 27.872 28.738 -0.670 0.000 0.941 184 Q HN 0.582 nan 8.270 nan 0.000 0.464 185 H N -1.648 117.132 119.070 -0.483 0.000 2.893 185 H HA 0.139 4.600 4.556 -0.157 0.000 0.270 185 H C -0.113 175.009 175.328 -0.343 0.000 1.095 185 H CA -0.067 55.683 56.048 -0.495 0.000 1.186 185 H CB 0.376 29.787 29.762 -0.584 0.000 1.562 185 H HN 0.201 nan 8.280 nan 0.000 0.536 186 Y N -1.049 118.987 120.300 -0.439 0.000 2.638 186 Y HA 0.675 5.130 4.550 -0.159 0.000 0.339 186 Y C -0.850 174.874 175.900 -0.293 0.000 1.084 186 Y CA -1.470 56.413 58.100 -0.362 0.000 1.068 186 Y CB 1.356 39.509 38.460 -0.512 0.000 1.294 186 Y HN -0.239 nan 8.280 nan 0.000 0.480 187 E N 0.848 121.019 120.200 -0.049 0.000 2.199 187 E HA 0.516 4.770 4.350 -0.159 0.000 0.269 187 E C 0.068 176.656 176.600 -0.020 0.000 0.899 187 E CA -0.458 55.885 56.400 -0.095 0.000 0.772 187 E CB 1.947 31.619 29.700 -0.047 0.000 1.155 187 E HN 1.150 nan 8.360 nan 0.000 0.408 188 G N 3.388 112.145 108.800 -0.071 0.000 2.547 188 G HA2 -0.276 3.588 3.960 -0.159 0.000 0.271 188 G HA3 -0.276 3.588 3.960 -0.159 0.000 0.271 188 G C -0.376 174.497 174.900 -0.045 0.000 1.209 188 G CA -0.287 44.789 45.100 -0.040 0.000 0.959 188 G HN 0.524 nan 8.290 nan 0.000 0.563 189 N N -0.469 118.181 118.700 -0.083 0.000 2.335 189 N HA 0.688 5.333 4.740 -0.159 0.000 0.304 189 N C -0.310 175.012 175.510 -0.313 0.000 1.135 189 N CA -0.712 52.233 53.050 -0.174 0.000 0.817 189 N CB 0.849 39.251 38.487 -0.141 0.000 1.294 189 N HN 0.338 nan 8.380 nan 0.000 0.497 190 F N 0.821 120.611 119.950 -0.266 0.000 2.563 190 F HA 0.098 4.529 4.527 -0.159 0.000 0.363 190 F C 0.883 176.309 175.800 -0.624 0.000 1.123 190 F CA 0.586 58.300 58.000 -0.478 0.000 1.307 190 F CB 0.241 38.781 39.000 -0.768 0.000 1.115 190 F HN 0.333 nan 8.300 nan 0.000 0.592 191 H N 1.436 120.451 119.070 -0.092 0.000 2.489 191 H HA 0.442 4.903 4.556 -0.159 0.000 0.343 191 H C -1.246 173.983 175.328 -0.165 0.000 1.086 191 H CA -0.609 55.419 56.048 -0.033 0.000 1.198 191 H CB 1.026 30.862 29.762 0.124 0.000 1.490 191 H HN 0.422 nan 8.280 nan 0.000 0.504 192 Y N 1.885 122.284 120.300 0.165 0.000 2.487 192 Y HA 0.507 4.961 4.550 -0.159 0.000 0.337 192 Y C -0.508 175.413 175.900 0.035 0.000 1.076 192 Y CA -0.974 57.136 58.100 0.017 0.000 1.115 192 Y CB 1.212 39.647 38.460 -0.042 0.000 1.235 192 Y HN 0.391 nan 8.280 nan 0.000 0.468 193 I N 1.390 122.049 120.570 0.149 0.000 2.545 193 I HA 0.266 4.341 4.170 -0.159 0.000 0.292 193 I C -0.508 175.648 176.117 0.066 0.000 1.040 193 I CA -0.689 60.669 61.300 0.096 0.000 1.068 193 I CB 1.718 39.761 38.000 0.071 0.000 1.251 193 I HN 0.561 nan 8.210 nan 0.000 0.424 194 N N 4.582 123.313 118.700 0.051 0.000 2.530 194 N HA 0.388 5.032 4.740 -0.159 0.000 0.273 194 N C -0.725 174.805 175.510 0.033 0.000 1.173 194 N CA -0.669 52.401 53.050 0.032 0.000 0.967 194 N CB 0.746 39.241 38.487 0.013 0.000 1.109 194 N HN 0.378 nan 8.380 nan 0.000 0.453 195 L N 2.769 124.013 121.223 0.035 0.000 2.483 195 L HA -0.017 4.228 4.340 -0.159 0.000 0.276 195 L C 1.785 178.643 176.870 -0.020 0.000 1.213 195 L CA 0.041 54.891 54.840 0.017 0.000 0.843 195 L CB 0.489 42.533 42.059 -0.025 0.000 1.107 195 L HN 0.661 nan 8.230 nan 0.000 0.487 196 I N 1.390 121.947 120.570 -0.023 0.000 2.226 196 I HA -0.226 3.849 4.170 -0.159 0.000 0.245 196 I C 0.653 176.731 176.117 -0.066 0.000 1.100 196 I CA 1.542 62.822 61.300 -0.034 0.000 1.374 196 I CB -0.091 37.896 38.000 -0.022 0.000 1.057 196 I HN 0.696 nan 8.210 nan 0.000 0.413 197 K N -0.977 119.355 120.400 -0.113 0.000 2.575 197 K HA 0.358 4.583 4.320 -0.159 0.000 0.279 197 K C -0.445 175.974 176.600 -0.302 0.000 0.969 197 K CA -0.890 55.298 56.287 -0.164 0.000 0.868 197 K CB 0.743 33.157 32.500 -0.143 0.000 1.457 197 K HN -0.145 nan 8.250 nan 0.000 0.426 198 T N -1.043 113.296 114.554 -0.359 0.000 2.855 198 T HA 0.410 4.664 4.350 -0.159 0.000 0.314 198 T C 1.176 175.425 174.700 -0.752 0.000 1.077 198 T CA 0.455 62.148 62.100 -0.679 0.000 1.095 198 T CB 0.694 69.281 68.868 -0.468 0.000 0.987 198 T HN 1.295 nan 8.240 nan 0.000 0.546 199 G N -0.556 107.448 108.800 -1.328 0.000 2.352 199 G HA2 -0.052 3.813 3.960 -0.159 0.000 0.204 199 G HA3 -0.052 3.813 3.960 -0.159 0.000 0.204 199 G C -0.013 174.509 174.900 -0.629 0.000 1.004 199 G CA 0.001 44.655 45.100 -0.744 0.000 0.648 199 G HN 1.646 nan 8.290 nan 0.000 0.491 200 V N 0.041 119.506 119.914 -0.749 0.000 2.924 200 V HA 0.658 4.683 4.120 -0.159 0.000 0.300 200 V C -1.264 174.776 176.094 -0.090 0.000 1.227 200 V CA -1.005 61.170 62.300 -0.209 0.000 0.954 200 V CB 1.359 33.140 31.823 -0.070 0.000 1.055 200 V HN 0.472 nan 8.190 nan 0.000 0.429 201 W N 5.117 126.576 121.300 0.265 0.000 1.438 201 W HA 0.512 5.075 4.660 -0.162 0.000 0.455 201 W C 0.462 177.075 176.519 0.157 0.000 0.656 201 W CA 0.005 57.515 57.345 0.275 0.000 2.049 201 W CB 0.217 29.859 29.460 0.303 0.000 1.683 201 W HN 0.611 nan 8.180 nan 0.000 0.228 202 Q N 2.455 122.404 119.800 0.249 0.000 2.372 202 Q HA 0.641 4.886 4.340 -0.159 0.000 0.273 202 Q C -0.510 175.550 176.000 0.101 0.000 1.078 202 Q CA -0.835 55.059 55.803 0.152 0.000 0.806 202 Q CB 2.081 30.873 28.738 0.091 0.000 1.332 202 Q HN 0.410 nan 8.270 nan 0.000 0.435 203 I N -0.874 119.743 120.570 0.079 0.000 2.934 203 I HA 0.557 4.632 4.170 -0.159 0.000 0.306 203 I C -0.880 175.253 176.117 0.028 0.000 1.110 203 I CA -1.296 60.033 61.300 0.049 0.000 1.019 203 I CB 2.066 40.096 38.000 0.050 0.000 1.227 203 I HN 0.515 nan 8.210 nan 0.000 0.434 204 Q N 3.249 123.056 119.800 0.012 0.000 2.332 204 Q HA 0.431 4.676 4.340 -0.159 0.000 0.263 204 Q C -0.973 175.012 176.000 -0.025 0.000 0.979 204 Q CA 0.163 55.965 55.803 -0.001 0.000 0.885 204 Q CB 1.221 29.952 28.738 -0.012 0.000 1.218 204 Q HN 0.762 nan 8.270 nan 0.000 0.405 205 M N 3.591 123.172 119.600 -0.031 0.000 2.436 205 M HA 0.358 4.742 4.480 -0.159 0.000 0.331 205 M C -0.425 175.826 176.300 -0.081 0.000 1.135 205 M CA -0.361 54.896 55.300 -0.070 0.000 0.987 205 M CB 1.360 33.895 32.600 -0.107 0.000 1.687 205 M HN 0.605 nan 8.290 nan 0.000 0.445 206 K N 1.582 121.905 120.400 -0.128 0.000 2.354 206 K HA 0.479 4.704 4.320 -0.159 0.000 0.194 206 K C -0.156 176.437 176.600 -0.010 0.000 1.038 206 K CA 0.267 56.471 56.287 -0.139 0.000 1.052 206 K CB 1.181 33.411 32.500 -0.451 0.000 0.861 206 K HN 0.832 nan 8.250 nan 0.000 0.535 207 G N -0.618 108.180 108.800 -0.003 0.000 2.384 207 G HA2 0.267 4.132 3.960 -0.159 0.000 0.300 207 G HA3 0.267 4.132 3.960 -0.159 0.000 0.300 207 G C -1.891 172.935 174.900 -0.123 0.000 1.582 207 G CA -0.875 44.211 45.100 -0.022 0.000 0.875 207 G HN -0.164 nan 8.290 nan 0.000 0.628 208 V N 1.272 121.054 119.914 -0.221 0.000 2.378 208 V HA 0.650 4.675 4.120 -0.159 0.000 0.288 208 V C 0.242 176.154 176.094 -0.303 0.000 1.016 208 V CA -0.605 61.440 62.300 -0.425 0.000 0.840 208 V CB 1.425 32.866 31.823 -0.636 0.000 0.994 208 V HN 0.792 nan 8.190 nan 0.000 0.431 209 S N 3.756 119.268 115.700 -0.312 0.000 2.489 209 S HA 0.659 5.033 4.470 -0.159 0.000 0.291 209 S C -0.291 174.183 174.600 -0.211 0.000 1.151 209 S CA -0.549 57.529 58.200 -0.204 0.000 1.082 209 S CB 1.858 64.966 63.200 -0.154 0.000 1.019 209 S HN 0.452 nan 8.310 nan 0.000 0.492 210 V N 3.266 123.097 119.914 -0.138 0.000 2.370 210 V HA 0.661 4.685 4.120 -0.159 0.000 0.283 210 V C 1.161 177.218 176.094 -0.061 0.000 1.023 210 V CA 0.330 62.569 62.300 -0.103 0.000 0.857 210 V CB 0.248 32.023 31.823 -0.080 0.000 0.985 210 V HN 1.199 nan 8.190 nan 0.000 0.443 211 G N 5.368 114.143 108.800 -0.040 0.000 2.815 211 G HA2 -0.358 3.507 3.960 -0.159 0.000 0.326 211 G HA3 -0.358 3.507 3.960 -0.159 0.000 0.326 211 G C 0.993 175.871 174.900 -0.038 0.000 1.191 211 G CA 1.282 46.368 45.100 -0.024 0.000 0.965 211 G HN 1.569 nan 8.290 nan 0.000 0.564 212 S N -0.834 114.843 115.700 -0.038 0.000 2.687 212 S HA 0.481 4.856 4.470 -0.159 0.000 0.247 212 S C 0.784 175.354 174.600 -0.049 0.000 1.050 212 S CA 1.062 59.235 58.200 -0.046 0.000 1.063 212 S CB 0.308 63.486 63.200 -0.036 0.000 1.039 212 S HN 2.017 nan 8.310 nan 0.000 0.580 213 S N 2.445 118.119 115.700 -0.044 0.000 2.422 213 S HA 0.362 4.737 4.470 -0.159 0.000 0.283 213 S C -0.050 174.518 174.600 -0.054 0.000 1.163 213 S CA -0.374 57.801 58.200 -0.041 0.000 1.054 213 S CB 0.198 63.380 63.200 -0.030 0.000 0.967 213 S HN 0.218 nan 8.310 nan 0.000 0.499 214 T N 4.857 119.380 114.554 -0.052 0.000 2.759 214 T HA 0.067 4.321 4.350 -0.159 0.000 0.273 214 T C 0.909 175.586 174.700 -0.039 0.000 0.938 214 T CA -0.122 61.945 62.100 -0.055 0.000 1.197 214 T CB -0.029 68.815 68.868 -0.039 0.000 0.887 214 T HN 0.678 nan 8.240 nan 0.000 0.540 215 L N 4.871 126.065 121.223 -0.048 0.000 2.408 215 L HA 0.498 4.743 4.340 -0.159 0.000 0.215 215 L C -0.126 176.744 176.870 -0.000 0.000 1.081 215 L CA 1.104 55.929 54.840 -0.025 0.000 0.840 215 L CB 0.301 42.340 42.059 -0.033 0.000 1.002 215 L HN 0.480 nan 8.230 nan 0.000 0.468 216 L N -2.369 118.853 121.223 -0.002 0.000 2.359 216 L HA 0.293 4.538 4.340 -0.159 0.000 0.256 216 L C 0.445 177.344 176.870 0.048 0.000 1.026 216 L CA -0.841 54.033 54.840 0.057 0.000 0.828 216 L CB 1.829 43.970 42.059 0.136 0.000 1.406 216 L HN -0.059 nan 8.230 nan 0.000 0.413 217 c N 1.038 119.705 118.600 0.112 0.000 4.356 217 c HA -0.147 4.327 4.570 -0.159 0.000 0.296 217 c C 1.964 176.081 174.090 0.046 0.000 1.424 217 c CA 0.874 57.265 56.329 0.104 0.000 2.000 217 c CB -1.585 40.975 42.510 0.084 0.000 1.262 217 c HN 1.039 nan 8.230 nan 0.000 0.789 218 E N -0.381 119.844 120.200 0.041 0.000 2.153 218 E HA -0.148 4.107 4.350 -0.159 0.000 0.194 218 E C 1.073 177.691 176.600 0.029 0.000 0.988 218 E CA 1.778 58.195 56.400 0.030 0.000 0.811 218 E CB -0.420 29.294 29.700 0.024 0.000 0.746 218 E HN 0.845 nan 8.360 nan 0.000 0.466 219 D N 1.047 121.467 120.400 0.033 0.000 2.342 219 D HA 0.219 4.764 4.640 -0.159 0.000 0.221 219 D C 0.324 176.640 176.300 0.027 0.000 1.101 219 D CA 0.750 54.766 54.000 0.028 0.000 0.837 219 D CB 0.577 41.394 40.800 0.028 0.000 0.938 219 D HN 0.293 nan 8.370 nan 0.000 0.508 220 G N 0.973 109.790 108.800 0.029 0.000 2.785 220 G HA2 -0.102 3.763 3.960 -0.159 0.000 0.686 220 G HA3 -0.102 3.763 3.960 -0.159 0.000 0.686 220 G C -0.083 174.852 174.900 0.057 0.000 1.155 220 G CA -0.664 44.450 45.100 0.023 0.000 0.760 220 G HN 0.405 nan 8.290 nan 0.000 0.624 221 c N 0.843 119.484 118.600 0.069 0.000 3.336 221 c HA 0.896 5.371 4.570 -0.159 0.000 0.339 221 c C -0.028 174.134 174.090 0.120 0.000 1.468 221 c CA -1.432 54.977 56.329 0.134 0.000 1.287 221 c CB 0.960 43.626 42.510 0.261 0.000 1.682 221 c HN 1.114 nan 8.230 nan 0.000 0.451 222 L N 1.607 122.932 121.223 0.170 0.000 2.334 222 L HA 0.739 4.983 4.340 -0.159 0.000 0.275 222 L C 0.302 177.283 176.870 0.185 0.000 1.036 222 L CA -0.432 54.489 54.840 0.134 0.000 0.807 222 L CB 1.517 43.638 42.059 0.104 0.000 1.231 222 L HN 1.042 nan 8.230 nan 0.000 0.438 223 A N 3.054 125.937 122.820 0.104 0.000 2.332 223 A HA 0.584 4.809 4.320 -0.159 0.000 0.300 223 A C -1.048 176.585 177.584 0.080 0.000 1.153 223 A CA -0.466 51.620 52.037 0.082 0.000 0.764 223 A CB 1.218 20.183 19.000 -0.057 0.000 1.174 223 A HN 0.539 nan 8.150 nan 0.000 0.467 224 L N 3.539 124.827 121.223 0.108 0.000 2.331 224 L HA 0.510 4.755 4.340 -0.159 0.000 0.278 224 L C -0.412 176.523 176.870 0.109 0.000 1.106 224 L CA 0.235 55.154 54.840 0.131 0.000 0.824 224 L CB 1.382 43.520 42.059 0.132 0.000 1.142 224 L HN 0.414 nan 8.230 nan 0.000 0.443 225 V N 4.689 124.708 119.914 0.175 0.000 2.288 225 V HA 0.299 4.323 4.120 -0.159 0.000 0.266 225 V C -0.520 175.673 176.094 0.165 0.000 1.048 225 V CA -0.534 61.864 62.300 0.162 0.000 0.842 225 V CB 0.754 32.703 31.823 0.210 0.000 1.064 225 V HN 0.695 nan 8.190 nan 0.000 0.472 226 D N 3.449 123.894 120.400 0.076 0.000 2.464 226 D HA 0.201 4.746 4.640 -0.159 0.000 0.243 226 D C 1.433 177.712 176.300 -0.034 0.000 1.104 226 D CA -0.122 53.893 54.000 0.025 0.000 0.883 226 D CB 1.817 42.657 40.800 0.067 0.000 1.050 226 D HN 0.588 nan 8.370 nan 0.000 0.524 227 T N -0.211 114.226 114.554 -0.196 0.000 3.007 227 T HA -0.013 4.242 4.350 -0.159 0.000 0.270 227 T C 1.636 176.357 174.700 0.034 0.000 1.107 227 T CA 0.726 62.672 62.100 -0.258 0.000 1.118 227 T CB 0.064 68.389 68.868 -0.905 0.000 0.889 227 T HN 0.305 nan 8.240 nan 0.000 0.506 228 G N 0.488 109.296 108.800 0.014 0.000 3.042 228 G HA2 0.537 4.402 3.960 -0.159 0.000 0.212 228 G HA3 0.537 4.402 3.960 -0.159 0.000 0.212 228 G C 0.424 175.352 174.900 0.048 0.000 1.166 228 G CA 0.001 45.125 45.100 0.040 0.000 0.767 228 G HN 0.805 nan 8.290 nan 0.000 0.546 229 A N 0.178 123.034 122.820 0.061 0.000 2.309 229 A HA 0.622 4.847 4.320 -0.159 0.000 0.298 229 A C 1.361 178.958 177.584 0.022 0.000 1.165 229 A CA -0.093 51.976 52.037 0.053 0.000 0.821 229 A CB 1.016 20.067 19.000 0.084 0.000 1.102 229 A HN 0.115 nan 8.150 nan 0.000 0.500 230 S N 0.625 116.249 115.700 -0.127 0.000 2.428 230 S HA 0.050 4.424 4.470 -0.159 0.000 0.230 230 S C -0.054 174.354 174.600 -0.321 0.000 1.014 230 S CA 1.234 59.225 58.200 -0.347 0.000 0.957 230 S CB -0.315 62.367 63.200 -0.863 0.000 0.784 230 S HN 0.692 nan 8.310 nan 0.000 0.499 231 Y N -0.525 119.867 120.300 0.154 0.000 2.662 231 Y HA 0.568 5.016 4.550 -0.171 0.000 0.335 231 Y C -0.051 175.963 175.900 0.190 0.000 1.066 231 Y CA -1.890 56.330 58.100 0.199 0.000 1.116 231 Y CB 0.452 39.031 38.460 0.200 0.000 1.308 231 Y HN -0.116 nan 8.280 nan 0.000 0.502 232 I N 1.957 122.771 120.570 0.407 0.000 2.441 232 I HA 0.292 4.367 4.170 -0.159 0.000 0.287 232 I C -0.084 176.242 176.117 0.348 0.000 1.049 232 I CA 0.157 61.641 61.300 0.306 0.000 1.381 232 I CB 0.615 38.783 38.000 0.281 0.000 1.409 232 I HN 0.643 nan 8.210 nan 0.000 0.523 233 S N 4.326 120.203 115.700 0.295 0.000 2.568 233 S HA 0.919 5.294 4.470 -0.159 0.000 0.293 233 S C -0.417 174.213 174.600 0.049 0.000 1.089 233 S CA -0.674 57.645 58.200 0.199 0.000 0.945 233 S CB 2.137 65.431 63.200 0.158 0.000 1.077 233 S HN 0.764 nan 8.310 nan 0.000 0.485 234 G N 0.627 109.254 108.800 -0.289 0.000 3.015 234 G HA2 0.645 4.510 3.960 -0.159 0.000 0.281 234 G HA3 0.645 4.510 3.960 -0.159 0.000 0.281 234 G C -0.347 174.232 174.900 -0.536 0.000 1.386 234 G CA -0.527 44.009 45.100 -0.940 0.000 0.959 234 G HN 1.326 nan 8.290 nan 0.000 0.522 235 S N -1.019 114.332 115.700 -0.581 0.000 2.576 235 S HA 0.159 4.534 4.470 -0.159 0.000 0.272 235 S C 1.451 175.927 174.600 -0.207 0.000 1.352 235 S CA 0.695 58.720 58.200 -0.292 0.000 1.021 235 S CB 0.952 64.012 63.200 -0.234 0.000 0.887 235 S HN 0.547 nan 8.310 nan 0.000 0.542 236 T N 2.146 116.639 114.554 -0.101 0.000 2.737 236 T HA -0.166 4.089 4.350 -0.159 0.000 0.269 236 T C 2.174 176.850 174.700 -0.040 0.000 1.040 236 T CA 2.008 64.085 62.100 -0.038 0.000 1.142 236 T CB -0.797 68.067 68.868 -0.008 0.000 0.861 236 T HN 0.909 nan 8.240 nan 0.000 0.456 237 S N 1.238 116.902 115.700 -0.060 0.000 2.395 237 S HA -0.033 4.342 4.470 -0.159 0.000 0.225 237 S C 2.331 176.899 174.600 -0.053 0.000 1.027 237 S CA 0.957 59.133 58.200 -0.040 0.000 0.965 237 S CB -0.447 62.736 63.200 -0.029 0.000 0.812 237 S HN 0.422 nan 8.310 nan 0.000 0.482 238 S N 2.475 118.112 115.700 -0.106 0.000 2.356 238 S HA 0.046 4.420 4.470 -0.159 0.000 0.223 238 S C 1.802 176.349 174.600 -0.088 0.000 1.032 238 S CA 1.169 59.315 58.200 -0.090 0.000 1.005 238 S CB -0.464 62.593 63.200 -0.239 0.000 0.867 238 S HN 0.370 nan 8.310 nan 0.000 0.449 239 I N 2.034 122.502 120.570 -0.170 0.000 2.315 239 I HA -0.090 3.984 4.170 -0.159 0.000 0.248 239 I C 2.383 178.383 176.117 -0.195 0.000 1.117 239 I CA 1.003 62.197 61.300 -0.177 0.000 1.404 239 I CB -1.499 36.390 38.000 -0.185 0.000 1.071 239 I HN 0.340 nan 8.210 nan 0.000 0.419 240 E N 1.014 121.163 120.200 -0.085 0.000 2.065 240 E HA -0.258 3.996 4.350 -0.159 0.000 0.201 240 E C 2.200 178.773 176.600 -0.045 0.000 1.016 240 E CA 1.697 58.080 56.400 -0.029 0.000 0.818 240 E CB -0.028 29.685 29.700 0.022 0.000 0.749 240 E HN 0.430 nan 8.360 nan 0.000 0.453 241 K N 0.153 120.536 120.400 -0.029 0.000 2.057 241 K HA -0.180 4.044 4.320 -0.159 0.000 0.207 241 K C 2.259 178.842 176.600 -0.029 0.000 1.049 241 K CA 0.902 57.181 56.287 -0.013 0.000 0.931 241 K CB -0.242 32.264 32.500 0.010 0.000 0.714 241 K HN 0.076 nan 8.250 nan 0.000 0.440 242 L N 1.049 122.248 121.223 -0.040 0.000 2.017 242 L HA -0.157 4.088 4.340 -0.159 0.000 0.208 242 L C 2.140 178.946 176.870 -0.106 0.000 1.073 242 L CA 1.729 56.536 54.840 -0.054 0.000 0.745 242 L CB -0.315 41.733 42.059 -0.018 0.000 0.894 242 L HN 0.134 nan 8.230 nan 0.000 0.432 243 M N -0.800 118.682 119.600 -0.196 0.000 2.229 243 M HA -0.166 4.219 4.480 -0.159 0.000 0.264 243 M C 2.159 178.417 176.300 -0.071 0.000 1.063 243 M CA 1.289 56.456 55.300 -0.221 0.000 1.114 243 M CB -1.192 31.070 32.600 -0.564 0.000 1.387 243 M HN 0.421 nan 8.290 nan 0.000 0.420 244 E N 0.544 120.718 120.200 -0.042 0.000 2.048 244 E HA -0.217 4.038 4.350 -0.159 0.000 0.202 244 E C 1.913 178.510 176.600 -0.004 0.000 1.021 244 E CA 1.875 58.272 56.400 -0.004 0.000 0.825 244 E CB 0.000 29.699 29.700 -0.002 0.000 0.756 244 E HN 0.475 nan 8.360 nan 0.000 0.454 245 A N 0.211 123.022 122.820 -0.015 0.000 2.070 245 A HA -0.111 4.114 4.320 -0.159 0.000 0.220 245 A C 2.016 179.600 177.584 -0.000 0.000 1.159 245 A CA 0.967 52.998 52.037 -0.010 0.000 0.656 245 A CB -0.320 18.668 19.000 -0.019 0.000 0.800 245 A HN 0.283 nan 8.150 nan 0.000 0.453 246 L N -1.989 119.234 121.223 -0.001 0.000 2.477 246 L HA 0.223 4.468 4.340 -0.159 0.000 0.220 246 L C 1.692 178.586 176.870 0.039 0.000 1.106 246 L CA 0.554 55.411 54.840 0.029 0.000 0.851 246 L CB -0.113 41.967 42.059 0.035 0.000 0.994 246 L HN 0.530 nan 8.230 nan 0.000 0.462 247 G N 0.648 109.467 108.800 0.030 0.000 2.147 247 G HA2 -0.254 3.611 3.960 -0.159 0.000 0.244 247 G HA3 -0.254 3.611 3.960 -0.159 0.000 0.244 247 G C 0.325 175.259 174.900 0.056 0.000 1.005 247 G CA 0.111 45.234 45.100 0.039 0.000 0.713 247 G HN 0.485 nan 8.290 nan 0.000 0.515 248 A N -0.499 122.362 122.820 0.068 0.000 2.322 248 A HA 0.739 4.964 4.320 -0.159 0.000 0.269 248 A C 0.378 178.068 177.584 0.177 0.000 1.094 248 A CA -0.013 52.094 52.037 0.116 0.000 0.807 248 A CB 0.705 19.773 19.000 0.114 0.000 1.047 248 A HN 0.202 nan 8.150 nan 0.000 0.487 249 K N 0.807 121.310 120.400 0.173 0.000 2.270 249 K HA 0.290 4.514 4.320 -0.159 0.000 0.255 249 K C -0.545 176.059 176.600 0.007 0.000 0.936 249 K CA -0.867 55.484 56.287 0.106 0.000 0.809 249 K CB 1.827 34.348 32.500 0.035 0.000 1.131 249 K HN 0.601 nan 8.250 nan 0.000 0.427 250 K N 2.430 122.752 120.400 -0.131 0.000 3.277 250 K HA 0.020 4.244 4.320 -0.159 0.000 0.280 250 K C 0.123 176.498 176.600 -0.374 0.000 1.182 250 K CA -0.068 55.906 56.287 -0.522 0.000 1.219 250 K CB -0.124 32.109 32.500 -0.445 0.000 1.373 250 K HN 0.302 nan 8.250 nan 0.000 0.392 251 R N 3.310 123.656 120.500 -0.258 0.000 2.446 251 R HA 0.001 4.246 4.340 -0.159 0.000 0.325 251 R C -0.030 176.104 176.300 -0.278 0.000 0.997 251 R CA 0.465 56.440 56.100 -0.207 0.000 1.010 251 R CB -0.740 29.489 30.300 -0.119 0.000 0.946 251 R HN 0.608 nan 8.270 nan 0.000 0.422 252 L N 3.217 124.228 121.223 -0.355 0.000 6.828 252 L HA -0.422 3.823 4.340 -0.159 0.000 0.053 252 L C 1.138 177.677 176.870 -0.552 0.000 1.638 252 L CA 1.438 55.912 54.840 -0.609 0.000 1.687 252 L CB -1.214 40.417 42.059 -0.713 0.000 2.704 252 L HN 0.619 nan 8.230 nan 0.000 1.061 253 F N -0.724 119.181 119.950 -0.076 0.000 2.771 253 F HA 0.137 4.604 4.527 -0.101 0.000 0.299 253 F C 1.017 176.789 175.800 -0.046 0.000 1.177 253 F CA 0.149 58.125 58.000 -0.040 0.000 1.450 253 F CB -0.596 38.423 39.000 0.032 0.000 1.114 253 F HN 0.231 nan 8.300 nan 0.000 0.587 254 D N -1.344 119.056 120.400 -0.000 0.000 2.440 254 D HA 0.299 4.844 4.640 -0.159 0.000 0.258 254 D C -1.044 175.094 176.300 -0.272 0.000 1.092 254 D CA -0.391 53.563 54.000 -0.076 0.000 1.016 254 D CB 1.017 41.817 40.800 0.001 0.000 1.141 254 D HN -0.080 nan 8.370 nan 0.000 0.552 255 Y N -0.488 119.716 120.300 -0.159 0.000 2.409 255 Y HA 0.462 4.916 4.550 -0.160 0.000 0.343 255 Y C -0.072 175.796 175.900 -0.054 0.000 0.973 255 Y CA -0.815 57.227 58.100 -0.097 0.000 1.064 255 Y CB 1.906 40.303 38.460 -0.105 0.000 1.207 255 Y HN 0.057 nan 8.280 nan 0.000 0.452 256 V N 1.495 121.485 119.914 0.126 0.000 3.007 256 V HA 0.959 4.983 4.120 -0.159 0.000 0.311 256 V C -0.998 175.146 176.094 0.084 0.000 1.120 256 V CA -1.032 61.319 62.300 0.085 0.000 0.980 256 V CB 1.292 33.139 31.823 0.040 0.000 1.033 256 V HN 0.654 nan 8.190 nan 0.000 0.429 257 V N 0.214 120.169 119.914 0.068 0.000 3.113 257 V HA 0.680 4.704 4.120 -0.159 0.000 0.316 257 V C -0.117 175.996 176.094 0.031 0.000 1.125 257 V CA -1.204 61.126 62.300 0.051 0.000 1.026 257 V CB 1.683 33.536 31.823 0.051 0.000 1.080 257 V HN 0.991 nan 8.190 nan 0.000 0.444 258 K N 0.619 121.034 120.400 0.024 0.000 2.350 258 K HA 0.253 4.478 4.320 -0.159 0.000 0.279 258 K C 0.833 177.437 176.600 0.007 0.000 1.027 258 K CA 0.032 56.329 56.287 0.016 0.000 0.969 258 K CB 0.794 33.305 32.500 0.019 0.000 0.954 258 K HN 0.840 nan 8.250 nan 0.000 0.474 259 c N 2.380 120.976 118.600 -0.006 0.000 2.411 259 c HA -0.136 4.338 4.570 -0.159 0.000 0.279 259 c C 2.243 176.317 174.090 -0.027 0.000 1.288 259 c CA 0.999 57.302 56.329 -0.043 0.000 1.764 259 c CB -1.150 41.320 42.510 -0.067 0.000 1.974 259 c HN 0.937 nan 8.230 nan 0.000 0.498 260 N N 1.374 120.089 118.700 0.025 0.000 2.381 260 N HA -0.158 4.487 4.740 -0.159 0.000 0.182 260 N C 1.114 176.657 175.510 0.055 0.000 1.025 260 N CA 1.246 54.337 53.050 0.068 0.000 0.888 260 N CB -0.555 37.971 38.487 0.066 0.000 0.965 260 N HN 0.610 nan 8.380 nan 0.000 0.438 261 E N -0.078 120.140 120.200 0.029 0.000 2.442 261 E HA 0.113 4.368 4.350 -0.159 0.000 0.195 261 E C 1.889 178.495 176.600 0.010 0.000 1.030 261 E CA 0.256 56.671 56.400 0.025 0.000 0.869 261 E CB -0.032 29.683 29.700 0.025 0.000 0.857 261 E HN 0.522 nan 8.360 nan 0.000 0.505 262 G N 2.427 111.217 108.800 -0.015 0.000 2.491 262 G HA2 -0.222 3.643 3.960 -0.159 0.000 0.218 262 G HA3 -0.222 3.643 3.960 -0.159 0.000 0.218 262 G C -0.811 174.056 174.900 -0.055 0.000 1.180 262 G CA 0.541 45.605 45.100 -0.060 0.000 0.774 262 G HN 0.252 nan 8.290 nan 0.000 0.562 263 P HA 0.012 nan 4.420 nan 0.000 0.225 263 P C 1.591 178.898 177.300 0.012 0.000 1.148 263 P CA 1.780 64.895 63.100 0.026 0.000 0.779 263 P CB -0.029 31.739 31.700 0.114 0.000 0.780 264 T N -5.196 109.366 114.554 0.014 0.000 3.085 264 T HA 0.206 4.461 4.350 -0.159 0.000 0.264 264 T C 0.482 175.195 174.700 0.022 0.000 1.019 264 T CA -0.353 61.758 62.100 0.018 0.000 0.910 264 T CB -0.449 68.433 68.868 0.024 0.000 1.059 264 T HN -0.240 nan 8.240 nan 0.000 0.542 265 L N 4.012 125.243 121.223 0.015 0.000 2.483 265 L HA 0.374 4.619 4.340 -0.159 0.000 0.276 265 L C -1.745 175.179 176.870 0.090 0.000 1.213 265 L CA -1.891 52.984 54.840 0.058 0.000 0.843 265 L CB 0.015 42.108 42.059 0.056 0.000 1.107 265 L HN 0.184 nan 8.230 nan 0.000 0.487 266 P HA 0.102 nan 4.420 nan 0.000 0.274 266 P C -0.917 176.485 177.300 0.170 0.000 1.231 266 P CA -0.672 62.490 63.100 0.104 0.000 0.790 266 P CB 0.540 32.277 31.700 0.062 0.000 0.951 267 D N 1.080 121.552 120.400 0.120 0.000 2.506 267 D HA 0.095 4.639 4.640 -0.159 0.000 0.234 267 D C 0.319 176.650 176.300 0.051 0.000 1.143 267 D CA 0.824 54.901 54.000 0.128 0.000 0.871 267 D CB 0.141 40.983 40.800 0.071 0.000 1.190 267 D HN 0.251 nan 8.370 nan 0.000 0.459 268 I N 1.141 121.727 120.570 0.027 0.000 2.406 268 I HA 0.212 4.287 4.170 -0.159 0.000 0.290 268 I C -0.106 175.904 176.117 -0.179 0.000 0.999 268 I CA -0.511 60.683 61.300 -0.177 0.000 1.124 268 I CB 1.631 39.436 38.000 -0.324 0.000 1.289 268 I HN 0.048 nan 8.210 nan 0.000 0.441 269 S N 5.410 120.898 115.700 -0.353 0.000 2.521 269 S HA 0.670 5.045 4.470 -0.159 0.000 0.295 269 S C -0.895 173.442 174.600 -0.438 0.000 1.098 269 S CA -0.475 57.604 58.200 -0.202 0.000 0.999 269 S CB 1.233 64.371 63.200 -0.104 0.000 1.034 269 S HN 0.290 nan 8.310 nan 0.000 0.483 270 F N 1.894 121.867 119.950 0.038 0.000 2.449 270 F HA 0.326 4.758 4.527 -0.159 0.000 0.342 270 F C 0.527 176.390 175.800 0.105 0.000 1.127 270 F CA -0.706 57.279 58.000 -0.025 0.000 0.975 270 F CB 1.028 39.963 39.000 -0.108 0.000 1.146 270 F HN 0.629 nan 8.300 nan 0.000 0.444 271 H N 5.329 124.440 119.070 0.068 0.000 2.911 271 H HA 0.542 5.003 4.556 -0.159 0.000 0.273 271 H C -1.211 174.172 175.328 0.091 0.000 1.157 271 H CA -0.424 55.661 56.048 0.061 0.000 1.402 271 H CB 0.440 30.197 29.762 -0.009 0.000 1.463 271 H HN 0.582 nan 8.280 nan 0.000 0.475 272 L N 5.340 126.764 121.223 0.334 0.000 2.381 272 L HA 0.341 4.586 4.340 -0.159 0.000 0.274 272 L C 1.025 178.041 176.870 0.243 0.000 0.988 272 L CA -0.167 54.786 54.840 0.189 0.000 0.824 272 L CB 1.977 44.098 42.059 0.104 0.000 1.263 272 L HN 1.008 nan 8.230 nan 0.000 0.410 273 G N 2.576 111.436 108.800 0.099 0.000 2.611 273 G HA2 -0.314 3.551 3.960 -0.159 0.000 0.301 273 G HA3 -0.314 3.551 3.960 -0.159 0.000 0.301 273 G C 0.720 175.682 174.900 0.104 0.000 1.233 273 G CA 0.256 45.419 45.100 0.106 0.000 0.993 273 G HN 1.016 nan 8.290 nan 0.000 0.553 274 G N 0.171 109.050 108.800 0.132 0.000 3.314 274 G HA2 0.474 4.339 3.960 -0.159 0.000 0.238 274 G HA3 0.474 4.339 3.960 -0.159 0.000 0.238 274 G C 0.473 175.432 174.900 0.097 0.000 1.184 274 G CA 1.116 46.293 45.100 0.128 0.000 0.806 274 G HN 0.603 nan 8.290 nan 0.000 0.536 275 K N 0.318 120.786 120.400 0.114 0.000 2.435 275 K HA 0.360 4.585 4.320 -0.159 0.000 0.251 275 K C -0.981 175.561 176.600 -0.097 0.000 0.954 275 K CA -0.674 55.531 56.287 -0.136 0.000 0.820 275 K CB 1.975 34.232 32.500 -0.405 0.000 1.292 275 K HN -0.037 nan 8.250 nan 0.000 0.436 276 E N 2.014 122.041 120.200 -0.288 0.000 2.175 276 E HA 0.198 4.452 4.350 -0.159 0.000 0.278 276 E C -1.193 175.178 176.600 -0.381 0.000 0.969 276 E CA -0.397 55.882 56.400 -0.201 0.000 0.796 276 E CB 1.106 30.698 29.700 -0.182 0.000 1.104 276 E HN 0.391 nan 8.360 nan 0.000 0.395 277 Y N 0.904 121.190 120.300 -0.023 0.000 2.402 277 Y HA 0.207 4.663 4.550 -0.157 0.000 0.332 277 Y C 0.281 176.321 175.900 0.233 0.000 0.960 277 Y CA -0.441 57.597 58.100 -0.103 0.000 1.228 277 Y CB 1.558 39.837 38.460 -0.303 0.000 1.120 277 Y HN 0.146 nan 8.280 nan 0.000 0.491 278 T N 5.388 120.169 114.554 0.378 0.000 2.794 278 T HA 0.537 4.791 4.350 -0.159 0.000 0.280 278 T C -0.333 174.575 174.700 0.348 0.000 0.987 278 T CA -0.661 61.622 62.100 0.305 0.000 0.993 278 T CB 0.545 69.503 68.868 0.150 0.000 0.939 278 T HN 0.351 nan 8.240 nan 0.000 0.449 279 L N 3.992 125.416 121.223 0.334 0.000 2.296 279 L HA 0.485 4.730 4.340 -0.159 0.000 0.286 279 L C 1.143 178.196 176.870 0.304 0.000 1.023 279 L CA -0.943 54.082 54.840 0.309 0.000 0.812 279 L CB 1.527 43.833 42.059 0.412 0.000 1.223 279 L HN 0.740 nan 8.230 nan 0.000 0.421 280 T N -1.805 112.873 114.554 0.207 0.000 2.881 280 T HA 0.153 4.408 4.350 -0.159 0.000 0.278 280 T C 1.342 176.057 174.700 0.025 0.000 0.982 280 T CA -0.121 62.068 62.100 0.148 0.000 0.989 280 T CB 1.505 70.404 68.868 0.052 0.000 1.058 280 T HN 0.671 nan 8.240 nan 0.000 0.529 281 S N 1.005 116.601 115.700 -0.173 0.000 2.392 281 S HA -0.200 4.175 4.470 -0.159 0.000 0.232 281 S C 2.403 176.704 174.600 -0.498 0.000 1.041 281 S CA 1.029 58.849 58.200 -0.632 0.000 1.026 281 S CB -1.424 61.572 63.200 -0.339 0.000 0.845 281 S HN 1.123 nan 8.310 nan 0.000 0.465 282 A N 2.020 124.704 122.820 -0.226 0.000 2.076 282 A HA -0.139 4.086 4.320 -0.159 0.000 0.220 282 A C 1.818 179.313 177.584 -0.148 0.000 1.160 282 A CA 1.680 53.625 52.037 -0.153 0.000 0.653 282 A CB -0.593 18.364 19.000 -0.072 0.000 0.801 282 A HN 0.575 nan 8.150 nan 0.000 0.455 283 D N -2.240 118.095 120.400 -0.109 0.000 2.333 283 D HA 0.033 4.578 4.640 -0.159 0.000 0.208 283 D C 1.001 177.320 176.300 0.032 0.000 0.984 283 D CA 1.242 55.232 54.000 -0.016 0.000 0.873 283 D CB 0.027 40.874 40.800 0.078 0.000 0.935 283 D HN 0.858 nan 8.370 nan 0.000 0.521 284 Y N -1.749 118.508 120.300 -0.071 0.000 2.610 284 Y HA 0.401 4.855 4.550 -0.160 0.000 0.254 284 Y C -0.253 175.549 175.900 -0.163 0.000 1.110 284 Y CA -0.547 57.502 58.100 -0.086 0.000 1.238 284 Y CB 0.224 38.707 38.460 0.038 0.000 1.322 284 Y HN -0.359 nan 8.280 nan 0.000 0.547 285 V N 2.496 122.161 119.914 -0.414 0.000 2.370 285 V HA 0.239 4.264 4.120 -0.159 0.000 0.283 285 V C -0.700 175.232 176.094 -0.271 0.000 1.023 285 V CA -0.710 61.420 62.300 -0.283 0.000 0.857 285 V CB 0.527 32.183 31.823 -0.279 0.000 0.985 285 V HN 0.129 nan 8.190 nan 0.000 0.443 286 F N 3.333 123.283 119.950 0.000 0.000 2.556 286 F HA 0.228 4.660 4.527 -0.157 0.000 0.344 286 F C 0.957 176.713 175.800 -0.074 0.000 1.255 286 F CA -0.014 57.980 58.000 -0.010 0.000 1.091 286 F CB 0.176 39.196 39.000 0.033 0.000 1.325 286 F HN 0.481 nan 8.300 nan 0.000 0.627 287 Q N 2.290 122.094 119.800 0.006 0.000 2.678 287 Q HA 0.099 4.344 4.340 -0.159 0.000 0.222 287 Q C 0.881 176.795 176.000 -0.143 0.000 1.281 287 Q CA 0.216 55.923 55.803 -0.159 0.000 0.994 287 Q CB 0.170 28.755 28.738 -0.256 0.000 1.452 287 Q HN 0.530 nan 8.270 nan 0.000 0.570 288 E N 0.066 120.213 120.200 -0.089 0.000 2.447 288 E HA 0.167 4.422 4.350 -0.159 0.000 0.195 288 E C -0.431 176.127 176.600 -0.070 0.000 1.028 288 E CA 0.032 56.406 56.400 -0.044 0.000 0.876 288 E CB 0.639 30.334 29.700 -0.009 0.000 0.885 288 E HN 0.400 nan 8.360 nan 0.000 0.500 289 S N -2.121 113.482 115.700 -0.161 0.000 2.615 289 S HA 0.304 4.679 4.470 -0.159 0.000 0.269 289 S C -1.281 173.144 174.600 -0.292 0.000 1.161 289 S CA -0.680 57.457 58.200 -0.105 0.000 0.817 289 S CB 0.169 63.350 63.200 -0.031 0.000 1.131 289 S HN 0.094 nan 8.310 nan 0.000 0.467 290 Y N 1.039 121.346 120.300 0.012 0.000 2.531 290 Y HA 0.412 4.868 4.550 -0.157 0.000 0.249 290 Y C 1.227 177.132 175.900 0.009 0.000 1.168 290 Y CA -0.104 58.001 58.100 0.008 0.000 1.226 290 Y CB 0.694 39.156 38.460 0.004 0.000 1.177 290 Y HN 0.525 nan 8.280 nan 0.000 0.527 291 S N 0.358 116.120 115.700 0.104 0.000 2.548 291 S HA 0.082 4.456 4.470 -0.159 0.000 0.277 291 S C 1.405 176.031 174.600 0.044 0.000 1.315 291 S CA 0.083 58.325 58.200 0.069 0.000 1.050 291 S CB 0.785 64.015 63.200 0.050 0.000 0.918 291 S HN 0.413 nan 8.310 nan 0.000 0.497 292 S N 3.733 119.458 115.700 0.041 0.000 2.515 292 S HA 0.009 4.384 4.470 -0.159 0.000 0.231 292 S C 0.933 175.546 174.600 0.022 0.000 0.987 292 S CA 0.421 58.639 58.200 0.030 0.000 0.936 292 S CB -0.344 62.873 63.200 0.029 0.000 0.766 292 S HN 0.793 nan 8.310 nan 0.000 0.528 293 K N 0.706 121.119 120.400 0.021 0.000 2.458 293 K HA 0.326 4.550 4.320 -0.159 0.000 0.194 293 K C -0.054 176.554 176.600 0.013 0.000 1.024 293 K CA 0.214 56.510 56.287 0.016 0.000 1.108 293 K CB 0.193 32.703 32.500 0.016 0.000 0.846 293 K HN 0.255 nan 8.250 nan 0.000 0.518 294 K N 0.476 120.883 120.400 0.013 0.000 2.318 294 K HA 0.461 4.686 4.320 -0.159 0.000 0.249 294 K C -1.011 175.593 176.600 0.006 0.000 0.942 294 K CA -0.526 55.766 56.287 0.007 0.000 0.808 294 K CB 1.757 34.260 32.500 0.005 0.000 1.189 294 K HN -0.117 nan 8.250 nan 0.000 0.428 295 L N 1.839 123.066 121.223 0.007 0.000 2.295 295 L HA 0.478 4.723 4.340 -0.159 0.000 0.285 295 L C -0.739 176.141 176.870 0.016 0.000 1.035 295 L CA -0.892 53.955 54.840 0.012 0.000 0.806 295 L CB 1.470 43.536 42.059 0.012 0.000 1.214 295 L HN 0.573 nan 8.230 nan 0.000 0.426 296 c N 1.489 120.104 118.600 0.025 0.000 2.417 296 c HA 0.600 5.075 4.570 -0.159 0.000 0.324 296 c C 0.752 174.896 174.090 0.090 0.000 1.240 296 c CA -0.601 55.754 56.329 0.043 0.000 1.632 296 c CB 1.533 44.046 42.510 0.005 0.000 2.241 296 c HN 0.859 nan 8.230 nan 0.000 0.499 297 T N 2.195 116.842 114.554 0.156 0.000 2.899 297 T HA 0.676 4.931 4.350 -0.159 0.000 0.284 297 T C -0.566 174.318 174.700 0.307 0.000 1.004 297 T CA -0.530 61.696 62.100 0.210 0.000 1.043 297 T CB 0.590 69.577 68.868 0.199 0.000 1.013 297 T HN 0.520 nan 8.240 nan 0.000 0.518 298 L N 1.613 122.972 121.223 0.226 0.000 2.317 298 L HA 0.586 4.831 4.340 -0.159 0.000 0.281 298 L C 1.015 178.015 176.870 0.215 0.000 1.024 298 L CA -1.403 53.556 54.840 0.199 0.000 0.810 298 L CB 1.665 43.819 42.059 0.159 0.000 1.240 298 L HN 0.959 nan 8.230 nan 0.000 0.427 299 A N 5.205 128.155 122.820 0.217 0.000 2.416 299 A HA 0.426 4.651 4.320 -0.159 0.000 0.252 299 A C 0.229 178.057 177.584 0.408 0.000 1.353 299 A CA 0.206 52.469 52.037 0.377 0.000 0.996 299 A CB -0.880 18.241 19.000 0.202 0.000 0.961 299 A HN 0.558 nan 8.150 nan 0.000 0.523 300 I N -0.324 120.399 120.570 0.255 0.000 2.534 300 I HA 0.422 4.497 4.170 -0.159 0.000 0.288 300 I C -0.835 175.352 176.117 0.117 0.000 1.077 300 I CA -0.653 60.797 61.300 0.249 0.000 1.051 300 I CB 1.930 40.006 38.000 0.127 0.000 1.234 300 I HN 0.264 nan 8.210 nan 0.000 0.425 301 H N 2.987 122.104 119.070 0.078 0.000 2.907 301 H HA 0.749 5.213 4.556 -0.153 0.000 0.361 301 H C -0.481 174.902 175.328 0.091 0.000 1.194 301 H CA -0.719 55.384 56.048 0.092 0.000 1.152 301 H CB 1.900 31.698 29.762 0.059 0.000 1.867 301 H HN 0.650 nan 8.280 nan 0.000 0.561 302 A N 1.425 124.387 122.820 0.238 0.000 2.289 302 A HA 0.610 4.835 4.320 -0.159 0.000 0.298 302 A C -0.643 177.002 177.584 0.101 0.000 1.208 302 A CA -0.307 51.800 52.037 0.116 0.000 0.845 302 A CB -0.109 18.970 19.000 0.131 0.000 1.125 302 A HN 0.605 nan 8.150 nan 0.000 0.517 303 M N 2.793 122.409 119.600 0.026 0.000 2.206 303 M HA 0.261 4.645 4.480 -0.159 0.000 0.272 303 M C -1.830 174.450 176.300 -0.033 0.000 1.012 303 M CA -0.114 55.196 55.300 0.018 0.000 0.986 303 M CB 1.916 34.544 32.600 0.046 0.000 1.740 303 M HN 0.623 nan 8.290 nan 0.000 0.472 304 D N 6.169 126.550 120.400 -0.031 0.000 2.441 304 D HA 0.295 4.840 4.640 -0.159 0.000 0.221 304 D C -0.393 175.888 176.300 -0.033 0.000 1.156 304 D CA 0.163 54.138 54.000 -0.043 0.000 0.896 304 D CB 0.594 41.373 40.800 -0.036 0.000 1.028 304 D HN 0.557 nan 8.370 nan 0.000 0.509 305 I N 4.890 125.443 120.570 -0.028 0.000 2.379 305 I HA 0.097 4.172 4.170 -0.159 0.000 0.290 305 I C -1.770 174.343 176.117 -0.007 0.000 1.063 305 I CA -1.464 59.831 61.300 -0.009 0.000 1.351 305 I CB 0.783 38.790 38.000 0.011 0.000 1.410 305 I HN 0.037 nan 8.210 nan 0.000 0.505 306 P HA 0.309 nan 4.420 nan 0.000 0.276 306 P C -2.644 174.660 177.300 0.007 0.000 1.252 306 P CA -1.798 61.301 63.100 -0.003 0.000 0.802 306 P CB -0.070 31.627 31.700 -0.005 0.000 1.035 307 P HA 0.088 nan 4.420 nan 0.000 0.270 307 P C -1.243 176.065 177.300 0.014 0.000 1.223 307 P CA -0.757 62.349 63.100 0.010 0.000 0.785 307 P CB -0.813 30.890 31.700 0.006 0.000 0.923 308 P HA -0.113 nan 4.420 nan 0.000 0.219 308 P C 1.055 178.363 177.300 0.013 0.000 1.150 308 P CA 1.542 64.648 63.100 0.010 0.000 0.814 308 P CB -0.357 31.347 31.700 0.006 0.000 0.787 309 T N -0.514 114.054 114.554 0.023 0.000 2.708 309 T HA 0.022 4.277 4.350 -0.159 0.000 0.266 309 T C 1.354 176.074 174.700 0.032 0.000 1.037 309 T CA 1.515 63.634 62.100 0.032 0.000 1.146 309 T CB -0.782 68.115 68.868 0.049 0.000 0.865 309 T HN 0.265 nan 8.240 nan 0.000 0.435 310 G N 1.766 110.581 108.800 0.025 0.000 2.532 310 G HA2 0.505 4.370 3.960 -0.159 0.000 0.291 310 G HA3 0.505 4.370 3.960 -0.159 0.000 0.291 310 G C -2.599 172.307 174.900 0.011 0.000 1.349 310 G CA -1.352 43.759 45.100 0.017 0.000 1.038 310 G HN 0.097 nan 8.290 nan 0.000 0.518 311 P HA 0.202 nan 4.420 nan 0.000 0.265 311 P C -0.389 176.915 177.300 0.007 0.000 1.193 311 P CA 0.535 63.628 63.100 -0.012 0.000 0.765 311 P CB 1.186 32.872 31.700 -0.024 0.000 0.823 312 T N 2.113 116.664 114.554 -0.004 0.000 2.885 312 T HA 0.409 4.663 4.350 -0.159 0.000 0.322 312 T C -1.418 173.303 174.700 0.035 0.000 1.387 312 T CA -0.597 61.541 62.100 0.062 0.000 1.041 312 T CB 0.336 69.257 68.868 0.088 0.000 1.287 312 T HN 0.164 nan 8.240 nan 0.000 0.491 313 W N 2.141 123.456 121.300 0.024 0.000 2.126 313 W HA 0.619 5.186 4.660 -0.156 0.000 0.346 313 W C 0.419 176.937 176.519 -0.001 0.000 1.279 313 W CA -0.211 57.146 57.345 0.020 0.000 1.259 313 W CB 0.560 30.030 29.460 0.017 0.000 1.133 313 W HN 0.815 nan 8.180 nan 0.000 0.592 314 A N 3.028 125.999 122.820 0.251 0.000 2.343 314 A HA 0.687 4.912 4.320 -0.159 0.000 0.308 314 A C -1.356 176.273 177.584 0.075 0.000 1.092 314 A CA -0.818 51.301 52.037 0.137 0.000 0.751 314 A CB 0.562 19.634 19.000 0.120 0.000 1.203 314 A HN 0.640 nan 8.150 nan 0.000 0.452 315 L N 4.029 125.219 121.223 -0.055 0.000 2.288 315 L HA 0.469 4.714 4.340 -0.159 0.000 0.283 315 L C 1.029 177.891 176.870 -0.012 0.000 1.072 315 L CA -0.294 54.425 54.840 -0.202 0.000 0.862 315 L CB 0.742 42.410 42.059 -0.652 0.000 1.245 315 L HN 0.896 nan 8.230 nan 0.000 0.432 316 G N 1.032 109.884 108.800 0.087 0.000 2.695 316 G HA2 0.432 4.297 3.960 -0.159 0.000 0.213 316 G HA3 0.432 4.297 3.960 -0.159 0.000 0.213 316 G C 1.023 176.032 174.900 0.182 0.000 1.406 316 G CA 0.275 45.452 45.100 0.128 0.000 1.049 316 G HN 0.552 nan 8.290 nan 0.000 0.573 317 A N -1.096 121.848 122.820 0.206 0.000 1.948 317 A HA -0.076 4.149 4.320 -0.159 0.000 0.220 317 A C 2.432 180.152 177.584 0.226 0.000 1.177 317 A CA 2.814 55.009 52.037 0.263 0.000 0.636 317 A CB -1.288 17.851 19.000 0.233 0.000 0.815 317 A HN 0.547 nan 8.150 nan 0.000 0.449 318 T N -1.127 113.569 114.554 0.237 0.000 2.699 318 T HA -0.196 4.059 4.350 -0.159 0.000 0.268 318 T C 1.611 176.427 174.700 0.193 0.000 1.036 318 T CA 1.752 63.988 62.100 0.227 0.000 1.147 318 T CB -0.383 68.661 68.868 0.293 0.000 0.862 318 T HN 0.516 nan 8.240 nan 0.000 0.446 319 F N 0.743 120.719 119.950 0.042 0.000 2.187 319 F HA 0.166 4.597 4.527 -0.160 0.000 0.295 319 F C 1.938 177.751 175.800 0.023 0.000 1.091 319 F CA 0.689 58.685 58.000 -0.006 0.000 1.308 319 F CB -0.156 38.745 39.000 -0.165 0.000 1.030 319 F HN 0.028 nan 8.300 nan 0.000 0.487 320 I N 0.030 120.687 120.570 0.146 0.000 2.394 320 I HA -0.234 3.841 4.170 -0.159 0.000 0.251 320 I C 2.404 178.494 176.117 -0.045 0.000 1.136 320 I CA 0.923 62.226 61.300 0.005 0.000 1.425 320 I CB -0.426 37.468 38.000 -0.177 0.000 1.079 320 I HN 0.016 nan 8.210 nan 0.000 0.425 321 R N 0.637 121.148 120.500 0.018 0.000 2.117 321 R HA -0.254 3.991 4.340 -0.159 0.000 0.243 321 R C 2.257 178.582 176.300 0.042 0.000 1.143 321 R CA 1.678 57.809 56.100 0.052 0.000 0.968 321 R CB -0.240 30.093 30.300 0.055 0.000 0.863 321 R HN 0.201 nan 8.270 nan 0.000 0.444 322 K N -0.425 119.865 120.400 -0.183 0.000 2.137 322 K HA -0.009 4.215 4.320 -0.159 0.000 0.202 322 K C -0.344 175.802 176.600 -0.757 0.000 1.052 322 K CA 0.873 56.858 56.287 -0.503 0.000 0.961 322 K CB 0.343 32.340 32.500 -0.838 0.000 0.741 322 K HN -0.104 nan 8.250 nan 0.000 0.452 323 F N 0.898 120.730 119.950 -0.197 0.000 2.434 323 F HA 0.227 4.658 4.527 -0.160 0.000 0.355 323 F C -0.696 175.159 175.800 0.092 0.000 1.115 323 F CA -1.438 56.500 58.000 -0.103 0.000 1.010 323 F CB 0.474 39.231 39.000 -0.405 0.000 1.234 323 F HN -0.108 nan 8.300 nan 0.000 0.439 324 Y N 2.766 123.195 120.300 0.215 0.000 2.805 324 Y HA 0.126 4.582 4.550 -0.157 0.000 0.331 324 Y C 0.290 176.334 175.900 0.240 0.000 1.241 324 Y CA 0.612 58.844 58.100 0.220 0.000 1.546 324 Y CB 0.289 38.877 38.460 0.213 0.000 1.248 324 Y HN 0.550 nan 8.280 nan 0.000 0.559 325 T N 7.334 121.789 114.554 -0.166 0.000 2.792 325 T HA 0.231 4.486 4.350 -0.159 0.000 0.280 325 T C -1.000 173.403 174.700 -0.495 0.000 0.990 325 T CA -0.843 61.106 62.100 -0.251 0.000 0.960 325 T CB 1.016 69.698 68.868 -0.309 0.000 0.939 325 T HN 0.656 nan 8.240 nan 0.000 0.439 326 E N 2.884 122.668 120.200 -0.693 0.000 2.158 326 E HA 0.460 4.715 4.350 -0.159 0.000 0.271 326 E C -1.370 174.632 176.600 -0.998 0.000 0.911 326 E CA -0.737 55.215 56.400 -0.746 0.000 0.767 326 E CB 0.735 29.912 29.700 -0.871 0.000 1.120 326 E HN 0.451 nan 8.360 nan 0.000 0.405 327 F N 3.237 122.646 119.950 -0.902 0.000 2.388 327 F HA 0.239 4.672 4.527 -0.158 0.000 0.358 327 F C 0.125 175.445 175.800 -0.800 0.000 1.122 327 F CA -0.861 56.416 58.000 -1.205 0.000 1.056 327 F CB 1.249 38.875 39.000 -2.289 0.000 1.155 327 F HN 0.346 nan 8.300 nan 0.000 0.461 328 D N 3.415 123.764 120.400 -0.085 0.000 2.453 328 D HA 0.247 4.791 4.640 -0.159 0.000 0.238 328 D C 0.869 177.340 176.300 0.285 0.000 1.088 328 D CA -0.425 53.603 54.000 0.047 0.000 0.854 328 D CB 0.959 41.724 40.800 -0.059 0.000 1.076 328 D HN 0.351 nan 8.370 nan 0.000 0.533 329 R N 2.869 123.568 120.500 0.333 0.000 2.153 329 R HA -0.021 4.224 4.340 -0.159 0.000 0.218 329 R C 1.752 178.166 176.300 0.191 0.000 1.072 329 R CA 0.430 56.726 56.100 0.326 0.000 0.990 329 R CB -0.148 30.386 30.300 0.389 0.000 0.889 329 R HN 0.379 nan 8.270 nan 0.000 0.452 330 R N 1.484 122.066 120.500 0.136 0.000 2.073 330 R HA -0.078 4.167 4.340 -0.159 0.000 0.234 330 R C 0.932 177.257 176.300 0.042 0.000 1.134 330 R CA 2.086 58.230 56.100 0.072 0.000 0.952 330 R CB -0.304 30.020 30.300 0.041 0.000 0.850 330 R HN 0.237 nan 8.270 nan 0.000 0.433 331 N N 0.021 118.733 118.700 0.020 0.000 2.236 331 N HA 0.108 4.752 4.740 -0.159 0.000 0.196 331 N C -0.790 174.722 175.510 0.004 0.000 1.114 331 N CA 0.063 53.100 53.050 -0.021 0.000 0.859 331 N CB 0.477 38.902 38.487 -0.104 0.000 0.982 331 N HN 0.166 nan 8.380 nan 0.000 0.493 332 N N 1.682 120.424 118.700 0.069 0.000 2.671 332 N HA -0.182 4.462 4.740 -0.159 0.000 0.261 332 N C -0.958 174.606 175.510 0.090 0.000 1.053 332 N CA 0.943 54.047 53.050 0.091 0.000 0.732 332 N CB -0.781 37.717 38.487 0.019 0.000 0.887 332 N HN 0.590 nan 8.380 nan 0.000 0.546 333 R N -1.111 119.474 120.500 0.141 0.000 2.764 333 R HA 0.763 5.008 4.340 -0.159 0.000 0.270 333 R C -0.979 175.384 176.300 0.106 0.000 1.014 333 R CA -0.892 55.266 56.100 0.096 0.000 0.904 333 R CB 1.329 31.622 30.300 -0.012 0.000 1.236 333 R HN 0.033 nan 8.270 nan 0.000 0.466 334 I N 0.612 121.162 120.570 -0.033 0.000 2.509 334 I HA 0.502 4.577 4.170 -0.159 0.000 0.293 334 I C -0.051 175.765 176.117 -0.502 0.000 1.020 334 I CA -0.892 60.166 61.300 -0.405 0.000 1.088 334 I CB 2.408 40.055 38.000 -0.588 0.000 1.267 334 I HN 0.860 nan 8.210 nan 0.000 0.430 335 G N 5.102 113.465 108.800 -0.729 0.000 2.415 335 G HA2 0.730 4.594 3.960 -0.159 0.000 0.327 335 G HA3 0.730 4.594 3.960 -0.159 0.000 0.327 335 G C -1.325 173.111 174.900 -0.773 0.000 1.182 335 G CA -0.243 44.324 45.100 -0.888 0.000 0.924 335 G HN 0.273 nan 8.290 nan 0.000 0.470 336 F N 0.698 120.606 119.950 -0.071 0.000 2.508 336 F HA 0.786 5.217 4.527 -0.160 0.000 0.325 336 F C 0.497 176.447 175.800 0.251 0.000 1.090 336 F CA -0.831 57.235 58.000 0.109 0.000 0.945 336 F CB 2.615 41.584 39.000 -0.050 0.000 1.156 336 F HN 0.681 nan 8.300 nan 0.000 0.463 337 A N 2.039 125.118 122.820 0.432 0.000 2.498 337 A HA 0.726 4.951 4.320 -0.159 0.000 0.298 337 A C -1.742 176.066 177.584 0.374 0.000 1.075 337 A CA -0.845 51.301 52.037 0.182 0.000 0.714 337 A CB 1.422 20.122 19.000 -0.499 0.000 1.299 337 A HN 0.709 nan 8.150 nan 0.000 0.407 338 L N 1.871 123.284 121.223 0.316 0.000 2.477 338 L HA 0.497 4.741 4.340 -0.159 0.000 0.272 338 L C 0.816 177.763 176.870 0.129 0.000 1.157 338 L CA 0.546 55.526 54.840 0.233 0.000 0.889 338 L CB 0.326 42.473 42.059 0.147 0.000 1.158 338 L HN 0.914 nan 8.230 nan 0.000 0.473 339 A N 6.387 129.244 122.820 0.062 0.000 2.477 339 A HA 0.420 4.645 4.320 -0.159 0.000 0.246 339 A C 0.101 177.591 177.584 -0.157 0.000 1.078 339 A CA -0.366 51.694 52.037 0.040 0.000 0.770 339 A CB -0.047 18.979 19.000 0.042 0.000 1.011 339 A HN 0.812 nan 8.150 nan 0.000 0.494 340 R N 2.818 123.222 120.500 -0.160 0.000 2.229 340 R HA 0.573 4.817 4.340 -0.159 0.000 0.332 340 R C -1.001 175.177 176.300 -0.203 0.000 0.989 340 R CA -0.490 55.505 56.100 -0.175 0.000 0.842 340 R CB 0.506 30.730 30.300 -0.128 0.000 1.119 340 R HN 0.846 nan 8.270 nan 0.000 0.456 341 H N 0.000 119.155 119.070 0.142 0.000 2.539 341 H HA 0.000 4.461 4.556 -0.159 0.000 0.296 341 H CA 0.000 56.150 56.048 0.170 0.000 1.023 341 H CB 0.000 29.868 29.762 0.177 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496