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 3a7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLRLLISDS YDPWFNLAVE ECIFRQMPAT QRVLFLWRNA DTVVIGRAQN DATA SEQUENCE PWKECNTRRM EEDNVRLARR SSGGGAVFHD LGNTCFTFMA GKPEYDKTIS DATA SEQUENCE TSIVLNALNA LGVSAEASGR NDLVVKTVEG DRKVSGSAYR ETKDRGFHHG DATA SEQUENCE TLLLNADLSR LANYLNPDKK KLAAKGITSV RSRVTNLTEL LPGITHEQVC DATA SEQUENCE EAITEAFFAH YGERVEAEII SPNKTPDLPN FAETFARQSS WEWNFGQAPA DATA SEQUENCE FSHLLDERFT WGGVELHFDV EKGHITRAQV FTDSLNPAPL EALAGRLQGC DATA SEQUENCE LYRADMLQQE CEALLVDFPE QEKELRELSA WMAGAVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 2 T N -0.132 114.405 114.554 -0.029 0.000 3.069 2 T HA 0.438 4.793 4.350 0.009 0.000 0.252 2 T C 0.594 175.284 174.700 -0.018 0.000 1.053 2 T CA -0.199 61.890 62.100 -0.019 0.000 0.964 2 T CB -0.110 68.747 68.868 -0.019 0.000 1.005 2 T HN 0.461 nan 8.240 nan 0.000 0.532 3 L N 1.593 122.802 121.223 -0.023 0.000 2.375 3 L HA 0.605 4.950 4.340 0.009 0.000 0.271 3 L C 0.359 177.302 176.870 0.121 0.000 1.107 3 L CA -0.949 53.926 54.840 0.058 0.000 0.806 3 L CB 1.253 43.324 42.059 0.020 0.000 1.146 3 L HN 0.126 nan 8.230 nan 0.000 0.447 4 R N 2.346 122.963 120.500 0.194 0.000 2.686 4 R HA 0.614 4.959 4.340 0.009 0.000 0.283 4 R C -1.775 174.626 176.300 0.169 0.000 0.978 4 R CA -0.829 55.358 56.100 0.146 0.000 0.897 4 R CB 2.018 32.364 30.300 0.077 0.000 1.192 4 R HN 0.394 nan 8.270 nan 0.000 0.457 5 L N 5.545 126.864 121.223 0.161 0.000 2.372 5 L HA 0.496 4.842 4.340 0.009 0.000 0.273 5 L C -1.846 175.092 176.870 0.114 0.000 0.989 5 L CA -0.303 54.626 54.840 0.149 0.000 0.841 5 L CB 1.519 43.736 42.059 0.264 0.000 1.225 5 L HN 0.564 nan 8.230 nan 0.000 0.414 6 L N 6.087 127.384 121.223 0.124 0.000 2.341 6 L HA 0.608 4.954 4.340 0.009 0.000 0.278 6 L C -0.888 176.160 176.870 0.297 0.000 1.005 6 L CA -0.614 54.335 54.840 0.182 0.000 0.818 6 L CB 1.977 44.104 42.059 0.113 0.000 1.259 6 L HN 0.416 nan 8.230 nan 0.000 0.418 7 I N 2.115 122.820 120.570 0.225 0.000 2.410 7 I HA 0.223 4.399 4.170 0.009 0.000 0.286 7 I C 0.086 176.337 176.117 0.224 0.000 1.009 7 I CA -0.230 61.182 61.300 0.188 0.000 1.111 7 I CB 1.691 39.759 38.000 0.113 0.000 1.262 7 I HN 0.476 nan 8.210 nan 0.000 0.443 8 S N 4.293 120.146 115.700 0.255 0.000 2.452 8 S HA 0.262 4.737 4.470 0.009 0.000 0.284 8 S C 0.431 175.112 174.600 0.134 0.000 1.171 8 S CA -0.366 57.994 58.200 0.265 0.000 1.064 8 S CB 0.404 63.847 63.200 0.406 0.000 0.967 8 S HN 0.438 nan 8.310 nan 0.000 0.484 9 D N 2.781 123.201 120.400 0.034 0.000 2.325 9 D HA 0.152 4.798 4.640 0.009 0.000 0.225 9 D C 0.204 176.275 176.300 -0.381 0.000 1.096 9 D CA 0.317 54.260 54.000 -0.095 0.000 0.844 9 D CB 0.448 41.196 40.800 -0.087 0.000 0.925 9 D HN 0.424 nan 8.370 nan 0.000 0.513 10 S N -0.334 115.184 115.700 -0.304 0.000 2.565 10 S HA 0.245 4.720 4.470 0.009 0.000 0.290 10 S C -0.032 174.408 174.600 -0.267 0.000 1.150 10 S CA -0.536 57.357 58.200 -0.512 0.000 1.058 10 S CB 0.586 63.402 63.200 -0.640 0.000 1.032 10 S HN 0.002 nan 8.310 nan 0.000 0.510 11 Y N 0.876 121.137 120.300 -0.064 0.000 2.584 11 Y HA 0.375 4.930 4.550 0.009 0.000 0.254 11 Y C 0.504 176.398 175.900 -0.011 0.000 1.177 11 Y CA -1.224 56.854 58.100 -0.037 0.000 1.216 11 Y CB -0.197 38.208 38.460 -0.092 0.000 1.172 11 Y HN 0.521 nan 8.280 nan 0.000 0.529 12 D N 3.351 123.812 120.400 0.101 0.000 2.325 12 D HA 0.080 4.726 4.640 0.009 0.000 0.251 12 D C -1.615 174.841 176.300 0.260 0.000 1.196 12 D CA -2.283 51.794 54.000 0.129 0.000 0.866 12 D CB 1.705 42.618 40.800 0.188 0.000 1.101 12 D HN 0.047 nan 8.370 nan 0.000 0.476 13 P HA -0.119 nan 4.420 nan 0.000 0.217 13 P C 1.402 178.930 177.300 0.380 0.000 1.150 13 P CA 0.881 64.110 63.100 0.216 0.000 0.832 13 P CB 0.094 31.791 31.700 -0.005 0.000 0.787 14 W N -0.293 121.172 121.300 0.275 0.000 2.355 14 W HA -0.097 4.568 4.660 0.009 0.000 0.309 14 W C 2.485 179.309 176.519 0.508 0.000 1.206 14 W CA 0.224 57.737 57.345 0.281 0.000 1.284 14 W CB -2.133 27.424 29.460 0.161 0.000 1.145 14 W HN -0.078 nan 8.180 nan 0.000 0.502 15 F N 2.160 122.583 119.950 0.787 0.000 2.043 15 F HA -0.330 4.203 4.527 0.009 0.000 0.297 15 F C 2.165 178.110 175.800 0.242 0.000 1.121 15 F CA 2.313 60.550 58.000 0.394 0.000 1.199 15 F CB -0.733 38.367 39.000 0.166 0.000 0.968 15 F HN -0.231 nan 8.300 nan 0.000 0.478 16 N N 0.539 119.516 118.700 0.462 0.000 2.166 16 N HA -0.145 4.601 4.740 0.009 0.000 0.186 16 N C 2.007 177.448 175.510 -0.115 0.000 1.019 16 N CA 1.380 54.562 53.050 0.220 0.000 0.856 16 N CB -0.485 38.269 38.487 0.445 0.000 0.993 16 N HN 0.372 nan 8.380 nan 0.000 0.426 17 L N 0.272 121.525 121.223 0.051 0.000 2.156 17 L HA -0.007 4.338 4.340 0.009 0.000 0.208 17 L C 2.300 179.108 176.870 -0.103 0.000 1.095 17 L CA 0.632 55.458 54.840 -0.022 0.000 0.770 17 L CB -0.346 41.805 42.059 0.153 0.000 0.914 17 L HN 0.093 nan 8.230 nan 0.000 0.439 18 A N -0.109 122.663 122.820 -0.079 0.000 1.877 18 A HA -0.150 4.175 4.320 0.009 0.000 0.216 18 A C 2.281 179.720 177.584 -0.240 0.000 1.186 18 A CA 1.742 53.641 52.037 -0.230 0.000 0.620 18 A CB -0.764 18.005 19.000 -0.385 0.000 0.822 18 A HN 0.186 nan 8.150 nan 0.000 0.443 19 V N 0.067 119.849 119.914 -0.221 0.000 2.295 19 V HA -0.287 3.839 4.120 0.009 0.000 0.246 19 V C 2.490 178.315 176.094 -0.449 0.000 1.049 19 V CA 2.296 64.430 62.300 -0.278 0.000 1.024 19 V CB -0.859 30.730 31.823 -0.389 0.000 0.648 19 V HN 0.731 nan 8.190 nan 0.000 0.447 20 E N 0.154 120.031 120.200 -0.538 0.000 2.049 20 E HA -0.319 4.036 4.350 0.009 0.000 0.198 20 E C 2.327 178.725 176.600 -0.337 0.000 1.007 20 E CA 2.001 58.044 56.400 -0.595 0.000 0.809 20 E CB -0.128 29.241 29.700 -0.552 0.000 0.749 20 E HN 0.728 nan 8.360 nan 0.000 0.450 21 E N -0.234 119.845 120.200 -0.201 0.000 2.031 21 E HA -0.209 4.147 4.350 0.009 0.000 0.193 21 E C 2.246 178.862 176.600 0.026 0.000 0.994 21 E CA 1.524 57.920 56.400 -0.005 0.000 0.800 21 E CB -0.127 29.556 29.700 -0.028 0.000 0.752 21 E HN 0.367 nan 8.360 nan 0.000 0.447 22 C N 1.037 120.294 119.300 -0.071 0.000 2.359 22 C HA -0.223 4.242 4.460 0.009 0.000 0.277 22 C C 2.557 177.515 174.990 -0.054 0.000 1.192 22 C CA 0.804 59.790 59.018 -0.053 0.000 1.759 22 C CB -1.063 26.660 27.740 -0.028 0.000 2.038 22 C HN 0.541 nan 8.230 nan 0.000 0.448 23 I N 0.577 121.079 120.570 -0.113 0.000 2.113 23 I HA -0.259 3.916 4.170 0.009 0.000 0.242 23 I C 2.315 178.430 176.117 -0.004 0.000 1.057 23 I CA 2.012 63.246 61.300 -0.110 0.000 1.314 23 I CB -1.812 36.047 38.000 -0.234 0.000 1.022 23 I HN 0.315 nan 8.210 nan 0.000 0.408 24 F N 2.022 121.900 119.950 -0.121 0.000 2.065 24 F HA -0.256 4.276 4.527 0.008 0.000 0.298 24 F C 2.816 178.614 175.800 -0.003 0.000 1.112 24 F CA 1.868 59.857 58.000 -0.019 0.000 1.212 24 F CB -0.485 38.548 39.000 0.055 0.000 0.975 24 F HN -0.023 nan 8.300 nan 0.000 0.476 25 R N -0.189 120.255 120.500 -0.094 0.000 2.061 25 R HA -0.179 4.166 4.340 0.009 0.000 0.230 25 R C 1.948 178.150 176.300 -0.164 0.000 1.140 25 R CA 1.655 57.637 56.100 -0.196 0.000 0.940 25 R CB -0.724 29.529 30.300 -0.079 0.000 0.839 25 R HN 0.433 nan 8.270 nan 0.000 0.429 26 Q N 0.832 120.573 119.800 -0.099 0.000 2.387 26 Q HA 0.043 4.389 4.340 0.009 0.000 0.211 26 Q C 0.486 176.441 176.000 -0.076 0.000 0.952 26 Q CA 0.410 56.165 55.803 -0.080 0.000 0.957 26 Q CB -0.061 28.642 28.738 -0.059 0.000 1.002 26 Q HN 0.234 nan 8.270 nan 0.000 0.502 27 M N 2.057 121.600 119.600 -0.094 0.000 2.188 27 M HA 0.303 4.788 4.480 0.009 0.000 0.354 27 M C -2.153 174.113 176.300 -0.057 0.000 1.342 27 M CA -2.026 53.237 55.300 -0.062 0.000 1.117 27 M CB 0.708 33.282 32.600 -0.043 0.000 1.670 27 M HN 0.014 nan 8.290 nan 0.000 0.466 28 P HA -0.018 nan 4.420 nan 0.000 0.269 28 P C -0.371 176.919 177.300 -0.017 0.000 1.205 28 P CA 0.187 63.273 63.100 -0.023 0.000 0.780 28 P CB 0.461 32.155 31.700 -0.011 0.000 0.858 29 A N 1.218 124.030 122.820 -0.014 0.000 2.066 29 A HA -0.042 4.283 4.320 0.009 0.000 0.218 29 A C 1.312 178.906 177.584 0.016 0.000 1.157 29 A CA 1.841 53.875 52.037 -0.006 0.000 0.670 29 A CB -1.018 17.977 19.000 -0.008 0.000 0.804 29 A HN 0.614 nan 8.150 nan 0.000 0.453 30 T N -2.868 111.697 114.554 0.017 0.000 3.296 30 T HA 0.378 4.733 4.350 0.009 0.000 0.285 30 T C 0.234 174.949 174.700 0.024 0.000 1.014 30 T CA -0.425 61.690 62.100 0.026 0.000 0.920 30 T CB 0.067 68.947 68.868 0.019 0.000 1.143 30 T HN 0.403 nan 8.240 nan 0.000 0.522 31 Q N 1.005 120.823 119.800 0.031 0.000 2.199 31 Q HA 0.665 5.010 4.340 0.009 0.000 0.232 31 Q C -0.752 175.278 176.000 0.050 0.000 0.969 31 Q CA -0.895 54.928 55.803 0.033 0.000 0.925 31 Q CB 1.033 29.796 28.738 0.042 0.000 1.198 31 Q HN 0.127 nan 8.270 nan 0.000 0.494 32 R N 0.285 120.808 120.500 0.039 0.000 2.483 32 R HA 0.420 4.765 4.340 0.009 0.000 0.303 32 R C -1.667 174.785 176.300 0.252 0.000 0.987 32 R CA -0.295 55.860 56.100 0.093 0.000 0.881 32 R CB 1.785 31.922 30.300 -0.272 0.000 1.177 32 R HN 0.262 nan 8.270 nan 0.000 0.451 33 V N 4.654 124.718 119.914 0.250 0.000 2.417 33 V HA 0.458 4.583 4.120 0.009 0.000 0.291 33 V C -0.901 175.209 176.094 0.026 0.000 1.024 33 V CA -0.863 61.527 62.300 0.150 0.000 0.861 33 V CB 1.656 33.547 31.823 0.113 0.000 0.985 33 V HN 0.501 nan 8.190 nan 0.000 0.436 34 L N 6.219 127.313 121.223 -0.215 0.000 2.313 34 L HA 0.676 5.021 4.340 0.009 0.000 0.283 34 L C -1.256 175.523 176.870 -0.151 0.000 1.013 34 L CA -0.177 54.365 54.840 -0.496 0.000 0.816 34 L CB 1.266 42.664 42.059 -1.101 0.000 1.236 34 L HN 0.521 nan 8.230 nan 0.000 0.419 35 F N 6.294 126.080 119.950 -0.273 0.000 2.460 35 F HA 0.615 5.147 4.527 0.009 0.000 0.341 35 F C -1.518 174.344 175.800 0.103 0.000 1.130 35 F CA -1.201 56.735 58.000 -0.107 0.000 0.962 35 F CB 1.179 40.075 39.000 -0.173 0.000 1.171 35 F HN 0.338 nan 8.300 nan 0.000 0.436 36 L N 7.289 128.420 121.223 -0.153 0.000 2.322 36 L HA 0.545 4.890 4.340 0.009 0.000 0.281 36 L C -1.136 175.658 176.870 -0.127 0.000 1.014 36 L CA -0.627 54.153 54.840 -0.099 0.000 0.815 36 L CB 1.360 43.386 42.059 -0.055 0.000 1.247 36 L HN 0.694 nan 8.230 nan 0.000 0.421 37 W N 3.130 124.156 121.300 -0.456 0.000 3.057 37 W HA 0.618 5.284 4.660 0.008 0.000 0.328 37 W C -1.782 174.599 176.519 -0.229 0.000 1.232 37 W CA -1.190 55.930 57.345 -0.376 0.000 1.187 37 W CB 1.240 30.303 29.460 -0.662 0.000 1.417 37 W HN 0.621 nan 8.180 nan 0.000 0.569 38 R N 1.120 121.534 120.500 -0.143 0.000 2.752 38 R HA 0.657 5.002 4.340 0.009 0.000 0.271 38 R C -1.275 174.980 176.300 -0.075 0.000 1.026 38 R CA -0.936 54.961 56.100 -0.338 0.000 0.901 38 R CB 1.782 31.816 30.300 -0.444 0.000 1.243 38 R HN 0.424 nan 8.270 nan 0.000 0.463 39 N N -0.034 118.578 118.700 -0.148 0.000 2.258 39 N HA 0.374 5.120 4.740 0.009 0.000 0.299 39 N C -1.032 174.387 175.510 -0.152 0.000 1.047 39 N CA -0.654 52.378 53.050 -0.030 0.000 0.814 39 N CB 2.284 40.784 38.487 0.022 0.000 1.413 39 N HN 0.753 nan 8.380 nan 0.000 0.478 40 A N 0.962 123.719 122.820 -0.105 0.000 2.425 40 A HA 0.155 4.480 4.320 0.009 0.000 0.249 40 A C -0.074 177.392 177.584 -0.196 0.000 1.084 40 A CA -0.175 51.760 52.037 -0.169 0.000 0.781 40 A CB -0.102 18.846 19.000 -0.088 0.000 1.019 40 A HN 0.674 nan 8.150 nan 0.000 0.490 41 D N 1.478 121.750 120.400 -0.213 0.000 7.152 41 D HA -0.113 4.533 4.640 0.009 0.000 0.171 41 D C -0.057 176.094 176.300 -0.248 0.000 1.168 41 D CA 1.761 55.645 54.000 -0.193 0.000 0.899 41 D CB -0.493 40.295 40.800 -0.019 0.000 1.500 41 D HN 0.495 nan 8.370 nan 0.000 0.850 42 T N 0.394 114.697 114.554 -0.417 0.000 2.894 42 T HA 0.463 4.818 4.350 0.009 0.000 0.309 42 T C -0.404 174.128 174.700 -0.281 0.000 1.208 42 T CA -0.607 61.306 62.100 -0.312 0.000 1.016 42 T CB 2.434 71.125 68.868 -0.296 0.000 1.192 42 T HN -0.036 nan 8.240 nan 0.000 0.491 43 V N 2.712 122.526 119.914 -0.167 0.000 2.378 43 V HA 0.530 4.655 4.120 0.009 0.000 0.288 43 V C -0.431 175.535 176.094 -0.213 0.000 1.016 43 V CA -0.641 61.592 62.300 -0.111 0.000 0.840 43 V CB 1.644 33.456 31.823 -0.017 0.000 0.994 43 V HN 0.700 nan 8.190 nan 0.000 0.431 44 V N 6.930 126.666 119.914 -0.298 0.000 2.398 44 V HA 0.572 4.698 4.120 0.009 0.000 0.286 44 V C -0.056 175.924 176.094 -0.190 0.000 1.026 44 V CA -0.428 61.704 62.300 -0.279 0.000 0.868 44 V CB 1.540 33.091 31.823 -0.453 0.000 0.982 44 V HN 0.807 nan 8.190 nan 0.000 0.443 45 I N 1.629 122.106 120.570 -0.156 0.000 2.846 45 I HA 0.968 5.143 4.170 0.009 0.000 0.307 45 I C 0.592 176.655 176.117 -0.090 0.000 1.053 45 I CA -0.731 60.486 61.300 -0.139 0.000 1.050 45 I CB 2.026 39.903 38.000 -0.205 0.000 1.239 45 I HN 0.603 nan 8.210 nan 0.000 0.439 46 G N 2.504 111.266 108.800 -0.063 0.000 2.599 46 G HA2 0.262 4.227 3.960 0.009 0.000 0.264 46 G HA3 0.262 4.227 3.960 0.009 0.000 0.264 46 G C 0.533 175.397 174.900 -0.061 0.000 1.200 46 G CA -0.681 44.412 45.100 -0.012 0.000 0.896 46 G HN 0.836 nan 8.290 nan 0.000 0.536 47 R N 0.502 120.999 120.500 -0.005 0.000 2.162 47 R HA -0.225 4.121 4.340 0.009 0.000 0.245 47 R C 1.951 178.159 176.300 -0.152 0.000 1.129 47 R CA 1.937 58.007 56.100 -0.051 0.000 0.940 47 R CB -0.427 29.901 30.300 0.047 0.000 0.875 47 R HN 0.450 nan 8.270 nan 0.000 0.437 48 A N 1.389 124.159 122.820 -0.084 0.000 3.012 48 A HA 0.153 4.478 4.320 0.009 0.000 0.295 48 A C -0.304 177.230 177.584 -0.084 0.000 1.338 48 A CA -0.271 51.719 52.037 -0.079 0.000 0.981 48 A CB 0.180 19.165 19.000 -0.025 0.000 1.091 48 A HN 0.241 nan 8.150 nan 0.000 0.602 49 Q N 0.657 120.375 119.800 -0.137 0.000 2.282 49 Q HA 0.205 4.550 4.340 0.009 0.000 0.260 49 Q C -0.709 175.185 176.000 -0.177 0.000 0.964 49 Q CA -0.829 54.893 55.803 -0.134 0.000 0.880 49 Q CB 1.585 30.239 28.738 -0.139 0.000 1.286 49 Q HN 0.485 nan 8.270 nan 0.000 0.445 50 N N 3.901 122.519 118.700 -0.137 0.000 2.401 50 N HA 0.077 4.822 4.740 0.009 0.000 0.255 50 N C -1.879 173.499 175.510 -0.220 0.000 1.110 50 N CA -1.681 51.277 53.050 -0.153 0.000 0.949 50 N CB 1.058 39.458 38.487 -0.145 0.000 1.110 50 N HN 0.360 nan 8.380 nan 0.000 0.490 51 P HA -0.100 nan 4.420 nan 0.000 0.216 51 P C 1.310 178.430 177.300 -0.299 0.000 1.153 51 P CA 1.236 64.040 63.100 -0.493 0.000 0.848 51 P CB -0.041 31.113 31.700 -0.911 0.000 0.787 52 W N 0.770 122.039 121.300 -0.051 0.000 2.468 52 W HA -0.013 4.652 4.660 0.007 0.000 0.262 52 W C 2.111 178.575 176.519 -0.091 0.000 1.241 52 W CA 0.807 58.144 57.345 -0.014 0.000 1.232 52 W CB -0.832 28.650 29.460 0.036 0.000 1.124 52 W HN 0.162 nan 8.180 nan 0.000 0.597 53 K N 0.315 120.736 120.400 0.035 0.000 2.335 53 K HA -0.039 4.286 4.320 0.009 0.000 0.195 53 K C 1.505 178.086 176.600 -0.032 0.000 1.058 53 K CA 0.609 56.880 56.287 -0.027 0.000 0.988 53 K CB 0.292 32.739 32.500 -0.088 0.000 0.880 53 K HN -0.189 nan 8.250 nan 0.000 0.513 54 E N 0.165 120.333 120.200 -0.054 0.000 2.452 54 E HA 0.043 4.398 4.350 0.009 0.000 0.197 54 E C 0.600 177.179 176.600 -0.035 0.000 1.022 54 E CA 0.275 56.643 56.400 -0.053 0.000 0.890 54 E CB 0.671 30.323 29.700 -0.081 0.000 0.918 54 E HN 0.402 nan 8.360 nan 0.000 0.496 55 C N -0.929 118.354 119.300 -0.027 0.000 3.291 55 C HA 0.483 4.948 4.460 0.009 0.000 0.316 55 C C -0.019 175.000 174.990 0.048 0.000 1.391 55 C CA -1.295 57.728 59.018 0.009 0.000 1.394 55 C CB 1.097 28.834 27.740 -0.006 0.000 1.744 55 C HN 0.017 nan 8.230 nan 0.000 0.461 56 N N 1.315 120.071 118.700 0.093 0.000 2.968 56 N HA 0.121 4.866 4.740 0.009 0.000 0.271 56 N C 1.433 177.031 175.510 0.147 0.000 1.174 56 N CA 0.723 53.847 53.050 0.123 0.000 1.096 56 N CB 0.813 39.376 38.487 0.127 0.000 1.403 56 N HN 0.986 nan 8.380 nan 0.000 0.522 57 T N -0.446 114.193 114.554 0.142 0.000 2.849 57 T HA -0.200 4.155 4.350 0.009 0.000 0.270 57 T C 1.791 176.596 174.700 0.176 0.000 1.066 57 T CA 0.910 63.110 62.100 0.167 0.000 1.130 57 T CB 0.117 69.125 68.868 0.234 0.000 0.864 57 T HN 0.419 nan 8.240 nan 0.000 0.481 58 R N 0.988 121.590 120.500 0.169 0.000 2.057 58 R HA 0.030 4.375 4.340 0.009 0.000 0.229 58 R C 2.874 179.253 176.300 0.131 0.000 1.136 58 R CA 0.837 57.020 56.100 0.138 0.000 0.952 58 R CB -0.121 30.252 30.300 0.121 0.000 0.848 58 R HN 0.360 nan 8.270 nan 0.000 0.430 59 R N 0.143 120.738 120.500 0.158 0.000 2.083 59 R HA -0.132 4.214 4.340 0.009 0.000 0.237 59 R C 2.440 178.867 176.300 0.211 0.000 1.137 59 R CA 2.032 58.262 56.100 0.216 0.000 0.951 59 R CB -0.436 30.030 30.300 0.277 0.000 0.851 59 R HN 0.332 nan 8.270 nan 0.000 0.434 60 M N 0.281 119.960 119.600 0.132 0.000 2.108 60 M HA -0.247 4.238 4.480 0.009 0.000 0.257 60 M C 2.267 178.553 176.300 -0.022 0.000 1.071 60 M CA 1.775 57.019 55.300 -0.094 0.000 1.093 60 M CB -0.346 32.223 32.600 -0.051 0.000 1.345 60 M HN 0.233 nan 8.290 nan 0.000 0.403 61 E N 0.342 120.580 120.200 0.064 0.000 2.107 61 E HA -0.161 4.194 4.350 0.009 0.000 0.191 61 E C 1.694 178.329 176.600 0.058 0.000 0.982 61 E CA 0.876 57.319 56.400 0.072 0.000 0.809 61 E CB 0.137 29.893 29.700 0.092 0.000 0.756 61 E HN 0.512 nan 8.360 nan 0.000 0.459 62 E N 0.154 120.397 120.200 0.072 0.000 2.204 62 E HA -0.153 4.203 4.350 0.009 0.000 0.195 62 E C 0.393 177.032 176.600 0.065 0.000 0.990 62 E CA 1.004 57.446 56.400 0.070 0.000 0.821 62 E CB 0.136 29.885 29.700 0.083 0.000 0.750 62 E HN 0.268 nan 8.360 nan 0.000 0.477 63 D N 0.413 120.851 120.400 0.063 0.000 2.501 63 D HA -0.014 4.631 4.640 0.009 0.000 0.226 63 D C -0.419 175.882 176.300 0.003 0.000 1.198 63 D CA -0.085 53.948 54.000 0.056 0.000 0.830 63 D CB -0.452 40.425 40.800 0.130 0.000 1.014 63 D HN 0.201 nan 8.370 nan 0.000 0.496 64 N N 0.233 118.932 118.700 -0.002 0.000 2.702 64 N HA -0.208 4.537 4.740 0.009 0.000 0.261 64 N C -0.545 174.920 175.510 -0.075 0.000 0.965 64 N CA 0.018 53.056 53.050 -0.020 0.000 0.795 64 N CB -1.597 36.888 38.487 -0.003 0.000 0.909 64 N HN -0.013 nan 8.380 nan 0.000 0.546 65 V N 0.799 120.627 119.914 -0.142 0.000 2.432 65 V HA 0.167 4.292 4.120 0.009 0.000 0.271 65 V C 1.207 177.199 176.094 -0.169 0.000 1.046 65 V CA -0.578 61.594 62.300 -0.214 0.000 0.945 65 V CB 1.052 32.587 31.823 -0.481 0.000 0.992 65 V HN 0.454 nan 8.190 nan 0.000 0.471 66 R N 3.753 124.137 120.500 -0.193 0.000 2.543 66 R HA 0.406 4.752 4.340 0.009 0.000 0.277 66 R C -0.705 175.499 176.300 -0.160 0.000 1.074 66 R CA -0.471 55.495 56.100 -0.223 0.000 1.076 66 R CB 0.643 30.673 30.300 -0.450 0.000 0.993 66 R HN 0.595 nan 8.270 nan 0.000 0.459 67 L N 3.442 124.636 121.223 -0.049 0.000 2.307 67 L HA 0.681 5.027 4.340 0.009 0.000 0.284 67 L C -1.425 175.482 176.870 0.061 0.000 1.023 67 L CA -0.131 54.647 54.840 -0.103 0.000 0.810 67 L CB 1.824 43.707 42.059 -0.294 0.000 1.231 67 L HN 0.767 nan 8.230 nan 0.000 0.423 68 A N 5.456 128.272 122.820 -0.006 0.000 2.414 68 A HA 0.572 4.897 4.320 0.009 0.000 0.286 68 A C -0.768 176.829 177.584 0.021 0.000 1.073 68 A CA -0.717 51.429 52.037 0.181 0.000 0.727 68 A CB 0.817 19.988 19.000 0.285 0.000 1.215 68 A HN 0.780 nan 8.150 nan 0.000 0.430 69 R N 2.338 122.829 120.500 -0.015 0.000 2.340 69 R HA 0.422 4.768 4.340 0.009 0.000 0.300 69 R C 0.244 176.714 176.300 0.284 0.000 1.069 69 R CA -0.332 55.716 56.100 -0.086 0.000 0.984 69 R CB 0.576 30.535 30.300 -0.570 0.000 1.003 69 R HN 0.892 nan 8.270 nan 0.000 0.459 70 R N 1.579 122.208 120.500 0.214 0.000 2.674 70 R HA 0.247 4.592 4.340 0.009 0.000 0.266 70 R C 0.681 177.225 176.300 0.406 0.000 1.016 70 R CA -0.357 55.938 56.100 0.325 0.000 1.062 70 R CB 1.325 31.780 30.300 0.258 0.000 1.142 70 R HN 0.711 nan 8.270 nan 0.000 0.517 71 S N 0.338 116.275 115.700 0.395 0.000 2.428 71 S HA -0.116 4.359 4.470 0.009 0.000 0.230 71 S C 1.029 175.784 174.600 0.259 0.000 1.014 71 S CA 0.467 58.877 58.200 0.351 0.000 0.957 71 S CB -0.416 62.936 63.200 0.253 0.000 0.784 71 S HN 0.746 nan 8.310 nan 0.000 0.499 72 S N 0.908 116.774 115.700 0.277 0.000 2.641 72 S HA 0.663 5.138 4.470 0.009 0.000 0.261 72 S C 0.814 175.498 174.600 0.140 0.000 1.257 72 S CA -0.379 57.914 58.200 0.155 0.000 0.983 72 S CB 0.265 63.571 63.200 0.177 0.000 0.990 72 S HN 0.556 nan 8.310 nan 0.000 0.572 73 G N -1.064 107.796 108.800 0.099 0.000 2.574 73 G HA2 0.663 4.628 3.960 0.009 0.000 0.248 73 G HA3 0.663 4.628 3.960 0.009 0.000 0.248 73 G C 0.498 175.444 174.900 0.077 0.000 1.422 73 G CA -0.498 44.650 45.100 0.079 0.000 1.051 73 G HN 1.931 nan 8.290 nan 0.000 0.560 74 G N -2.542 106.293 108.800 0.058 0.000 2.685 74 G HA2 0.446 4.411 3.960 0.009 0.000 0.387 74 G HA3 0.446 4.411 3.960 0.009 0.000 0.387 74 G C 0.324 175.236 174.900 0.020 0.000 1.324 74 G CA -0.008 45.121 45.100 0.048 0.000 0.878 74 G HN 1.643 nan 8.290 nan 0.000 0.527 75 G N -0.780 108.029 108.800 0.015 0.000 2.532 75 G HA2 0.811 4.777 3.960 0.009 0.000 0.291 75 G HA3 0.811 4.777 3.960 0.009 0.000 0.291 75 G C 0.463 175.350 174.900 -0.021 0.000 1.349 75 G CA 0.542 45.639 45.100 -0.005 0.000 1.038 75 G HN 2.111 nan 8.290 nan 0.000 0.518 76 A N -0.791 122.012 122.820 -0.030 0.000 2.320 76 A HA 0.612 4.937 4.320 0.009 0.000 0.287 76 A C 0.108 177.687 177.584 -0.009 0.000 1.181 76 A CA -0.291 51.721 52.037 -0.043 0.000 0.831 76 A CB 0.397 19.366 19.000 -0.052 0.000 1.102 76 A HN 1.658 nan 8.150 nan 0.000 0.513 77 V N -0.005 119.896 119.914 -0.022 0.000 3.001 77 V HA 0.829 4.955 4.120 0.009 0.000 0.314 77 V C -0.630 175.513 176.094 0.082 0.000 1.099 77 V CA -1.003 61.326 62.300 0.048 0.000 0.989 77 V CB 1.573 33.434 31.823 0.064 0.000 1.040 77 V HN 0.819 nan 8.190 nan 0.000 0.434 78 F N 1.692 121.676 119.950 0.056 0.000 2.450 78 F HA 0.681 5.213 4.527 0.009 0.000 0.332 78 F C -0.105 175.842 175.800 0.245 0.000 1.093 78 F CA -0.225 57.820 58.000 0.075 0.000 1.003 78 F CB 1.302 40.347 39.000 0.075 0.000 1.151 78 F HN 0.701 nan 8.300 nan 0.000 0.474 79 H N 4.479 122.921 119.070 -1.047 0.000 2.658 79 H HA 0.312 4.874 4.556 0.009 0.000 0.337 79 H C -1.240 173.504 175.328 -0.973 0.000 1.009 79 H CA -1.022 54.548 56.048 -0.797 0.000 1.231 79 H CB 1.573 31.021 29.762 -0.522 0.000 1.508 79 H HN 0.685 nan 8.280 nan 0.000 0.517 80 D N 1.856 121.922 120.400 -0.558 0.000 2.758 80 D HA 0.134 4.779 4.640 0.009 0.000 0.262 80 D C 0.981 177.090 176.300 -0.318 0.000 1.113 80 D CA -0.883 52.899 54.000 -0.363 0.000 1.114 80 D CB 0.798 41.501 40.800 -0.162 0.000 1.363 80 D HN 0.290 nan 8.370 nan 0.000 0.617 81 L N -0.269 120.776 121.223 -0.296 0.000 2.549 81 L HA 0.148 4.494 4.340 0.009 0.000 0.229 81 L C 1.981 178.690 176.870 -0.269 0.000 1.158 81 L CA 1.091 55.715 54.840 -0.359 0.000 0.842 81 L CB -0.556 41.260 42.059 -0.405 0.000 0.952 81 L HN 0.663 nan 8.230 nan 0.000 0.452 82 G N -0.477 108.207 108.800 -0.193 0.000 2.813 82 G HA2 -0.148 3.817 3.960 0.009 0.000 0.209 82 G HA3 -0.148 3.817 3.960 0.009 0.000 0.209 82 G C 0.411 175.217 174.900 -0.157 0.000 1.150 82 G CA -0.182 44.839 45.100 -0.132 0.000 0.785 82 G HN 0.319 nan 8.290 nan 0.000 0.535 83 N N 0.117 118.666 118.700 -0.252 0.000 2.419 83 N HA 0.413 5.158 4.740 0.009 0.000 0.277 83 N C -0.954 174.319 175.510 -0.394 0.000 1.006 83 N CA -0.220 52.624 53.050 -0.343 0.000 0.923 83 N CB 1.187 39.364 38.487 -0.517 0.000 1.140 83 N HN -0.173 nan 8.380 nan 0.000 0.488 84 T N 3.224 117.603 114.554 -0.293 0.000 2.767 84 T HA 0.384 4.739 4.350 0.009 0.000 0.284 84 T C -0.531 173.931 174.700 -0.395 0.000 0.973 84 T CA -0.321 61.648 62.100 -0.219 0.000 0.996 84 T CB 0.174 69.056 68.868 0.024 0.000 0.927 84 T HN 0.498 nan 8.240 nan 0.000 0.456 85 C N 4.253 123.175 119.300 -0.631 0.000 2.366 85 C HA 0.851 5.316 4.460 0.009 0.000 0.345 85 C C -0.380 174.263 174.990 -0.579 0.000 1.209 85 C CA -1.024 57.428 59.018 -0.943 0.000 2.050 85 C CB -0.598 25.998 27.740 -1.905 0.000 2.359 85 C HN 0.903 nan 8.230 nan 0.000 0.527 86 F N -0.089 119.676 119.950 -0.308 0.000 2.561 86 F HA 0.698 5.231 4.527 0.009 0.000 0.313 86 F C -0.463 175.346 175.800 0.015 0.000 1.126 86 F CA -0.878 57.032 58.000 -0.151 0.000 0.918 86 F CB 0.772 39.679 39.000 -0.155 0.000 1.199 86 F HN 0.365 nan 8.300 nan 0.000 0.444 87 T N 4.090 118.790 114.554 0.243 0.000 2.812 87 T HA 0.563 4.918 4.350 0.009 0.000 0.282 87 T C -1.320 173.407 174.700 0.044 0.000 0.990 87 T CA -0.299 61.950 62.100 0.250 0.000 0.960 87 T CB 0.720 69.753 68.868 0.275 0.000 0.948 87 T HN 0.440 nan 8.240 nan 0.000 0.438 88 F N 3.021 123.180 119.950 0.349 0.000 2.411 88 F HA 0.589 5.121 4.527 0.009 0.000 0.352 88 F C 0.327 176.391 175.800 0.439 0.000 1.123 88 F CA -0.871 57.340 58.000 0.352 0.000 1.044 88 F CB 1.261 40.502 39.000 0.401 0.000 1.135 88 F HN 0.250 nan 8.300 nan 0.000 0.461 89 M N 3.521 123.426 119.600 0.509 0.000 2.383 89 M HA 0.799 5.284 4.480 0.009 0.000 0.325 89 M C -0.765 175.815 176.300 0.466 0.000 1.092 89 M CA -0.461 55.145 55.300 0.510 0.000 0.961 89 M CB 2.208 35.053 32.600 0.409 0.000 1.672 89 M HN 0.651 nan 8.290 nan 0.000 0.438 90 A N 1.759 124.871 122.820 0.486 0.000 2.566 90 A HA 0.788 5.114 4.320 0.009 0.000 0.297 90 A C -0.497 177.278 177.584 0.318 0.000 1.059 90 A CA -0.685 51.580 52.037 0.381 0.000 0.691 90 A CB 1.045 20.302 19.000 0.429 0.000 1.282 90 A HN 0.899 nan 8.150 nan 0.000 0.401 91 G N 0.604 109.526 108.800 0.202 0.000 2.572 91 G HA2 0.499 4.464 3.960 0.009 0.000 0.261 91 G HA3 0.499 4.464 3.960 0.009 0.000 0.261 91 G C -0.118 174.883 174.900 0.167 0.000 1.197 91 G CA -0.478 44.701 45.100 0.132 0.000 0.870 91 G HN 0.797 nan 8.290 nan 0.000 0.548 92 K N 0.559 121.029 120.400 0.118 0.000 2.098 92 K HA 0.273 4.598 4.320 0.009 0.000 0.257 92 K C -1.433 175.221 176.600 0.091 0.000 0.999 92 K CA -1.347 55.016 56.287 0.127 0.000 0.924 92 K CB 1.367 33.924 32.500 0.094 0.000 1.028 92 K HN 0.298 nan 8.250 nan 0.000 0.466 93 P HA 0.022 nan 4.420 nan 0.000 0.256 93 P C 0.343 177.719 177.300 0.126 0.000 1.384 93 P CA 0.402 63.563 63.100 0.102 0.000 0.879 93 P CB 0.299 32.040 31.700 0.070 0.000 1.403 94 E N -0.183 120.106 120.200 0.148 0.000 2.152 94 E HA -0.143 4.212 4.350 0.009 0.000 0.192 94 E C 0.117 176.835 176.600 0.197 0.000 0.983 94 E CA -0.159 56.338 56.400 0.161 0.000 0.818 94 E CB -0.279 29.525 29.700 0.173 0.000 0.758 94 E HN 0.221 nan 8.360 nan 0.000 0.467 95 Y N 1.877 122.252 120.300 0.125 0.000 2.881 95 Y HA -0.076 4.479 4.550 0.009 0.000 0.335 95 Y C -0.891 175.069 175.900 0.101 0.000 1.263 95 Y CA 0.651 58.837 58.100 0.144 0.000 1.572 95 Y CB 0.415 38.964 38.460 0.149 0.000 1.237 95 Y HN -0.103 nan 8.280 nan 0.000 0.568 96 D N 6.374 126.432 120.400 -0.570 0.000 2.365 96 D HA 0.087 4.732 4.640 0.009 0.000 0.235 96 D C 0.533 176.490 176.300 -0.570 0.000 1.368 96 D CA -0.466 53.211 54.000 -0.539 0.000 1.001 96 D CB 0.846 41.523 40.800 -0.206 0.000 1.364 96 D HN 0.738 nan 8.370 nan 0.000 0.577 97 K N 1.758 121.724 120.400 -0.724 0.000 2.066 97 K HA -0.330 3.995 4.320 0.009 0.000 0.221 97 K C 1.373 177.786 176.600 -0.312 0.000 1.056 97 K CA 2.796 58.802 56.287 -0.468 0.000 0.950 97 K CB -0.568 31.573 32.500 -0.597 0.000 0.726 97 K HN 0.504 nan 8.250 nan 0.000 0.456 98 T N -0.784 113.609 114.554 -0.269 0.000 2.822 98 T HA -0.165 4.191 4.350 0.009 0.000 0.270 98 T C 1.933 176.532 174.700 -0.168 0.000 1.064 98 T CA 1.429 63.420 62.100 -0.181 0.000 1.131 98 T CB -0.294 68.491 68.868 -0.140 0.000 0.858 98 T HN 0.223 nan 8.240 nan 0.000 0.483 99 I N 2.877 123.333 120.570 -0.190 0.000 2.252 99 I HA -0.095 4.080 4.170 0.009 0.000 0.245 99 I C 2.949 178.862 176.117 -0.341 0.000 1.102 99 I CA 1.324 62.486 61.300 -0.230 0.000 1.385 99 I CB -0.744 37.146 38.000 -0.183 0.000 1.064 99 I HN 0.522 nan 8.210 nan 0.000 0.414 100 S N -1.358 114.156 115.700 -0.310 0.000 2.406 100 S HA -0.136 4.340 4.470 0.009 0.000 0.228 100 S C 2.021 176.411 174.600 -0.349 0.000 1.020 100 S CA 1.444 59.307 58.200 -0.561 0.000 0.965 100 S CB -1.054 61.926 63.200 -0.367 0.000 0.798 100 S HN 0.405 nan 8.310 nan 0.000 0.488 101 T N 3.137 117.619 114.554 -0.121 0.000 2.708 101 T HA -0.117 4.238 4.350 0.009 0.000 0.266 101 T C 2.370 177.019 174.700 -0.085 0.000 1.037 101 T CA 1.978 64.066 62.100 -0.021 0.000 1.146 101 T CB -0.747 68.102 68.868 -0.031 0.000 0.865 101 T HN 0.793 nan 8.240 nan 0.000 0.435 102 S N 1.606 117.233 115.700 -0.122 0.000 2.383 102 S HA -0.006 4.469 4.470 0.009 0.000 0.227 102 S C 2.108 176.636 174.600 -0.119 0.000 1.026 102 S CA 0.707 58.847 58.200 -0.099 0.000 0.981 102 S CB -0.836 62.313 63.200 -0.085 0.000 0.818 102 S HN 0.471 nan 8.310 nan 0.000 0.472 103 I N 1.498 121.944 120.570 -0.206 0.000 2.194 103 I HA -0.174 4.002 4.170 0.009 0.000 0.246 103 I C 2.437 178.492 176.117 -0.102 0.000 1.093 103 I CA 1.214 62.414 61.300 -0.167 0.000 1.355 103 I CB -0.528 37.309 38.000 -0.271 0.000 1.046 103 I HN 0.230 nan 8.210 nan 0.000 0.413 104 V N 0.782 120.593 119.914 -0.173 0.000 2.307 104 V HA -0.248 3.877 4.120 0.009 0.000 0.245 104 V C 2.356 178.399 176.094 -0.085 0.000 1.045 104 V CA 1.523 63.724 62.300 -0.165 0.000 1.024 104 V CB -0.410 31.219 31.823 -0.324 0.000 0.651 104 V HN 0.365 nan 8.190 nan 0.000 0.449 105 L N 0.041 121.227 121.223 -0.061 0.000 2.127 105 L HA -0.228 4.118 4.340 0.009 0.000 0.211 105 L C 2.317 179.173 176.870 -0.023 0.000 1.089 105 L CA 1.791 56.614 54.840 -0.028 0.000 0.757 105 L CB -0.736 41.312 42.059 -0.018 0.000 0.899 105 L HN 0.497 nan 8.230 nan 0.000 0.434 106 N N -0.256 118.428 118.700 -0.027 0.000 2.039 106 N HA -0.204 4.542 4.740 0.009 0.000 0.193 106 N C 1.957 177.463 175.510 -0.005 0.000 1.044 106 N CA 1.154 54.197 53.050 -0.010 0.000 0.847 106 N CB -0.145 38.342 38.487 -0.001 0.000 1.030 106 N HN 0.311 nan 8.380 nan 0.000 0.422 107 A N 1.721 124.537 122.820 -0.007 0.000 1.917 107 A HA -0.173 4.152 4.320 0.009 0.000 0.219 107 A C 2.197 179.772 177.584 -0.015 0.000 1.182 107 A CA 1.270 53.301 52.037 -0.009 0.000 0.633 107 A CB -0.919 18.072 19.000 -0.017 0.000 0.819 107 A HN 0.221 nan 8.150 nan 0.000 0.448 108 L N -0.888 120.324 121.223 -0.018 0.000 2.012 108 L HA -0.237 4.109 4.340 0.009 0.000 0.210 108 L C 2.574 179.439 176.870 -0.008 0.000 1.073 108 L CA 1.787 56.620 54.840 -0.012 0.000 0.748 108 L CB -0.699 41.356 42.059 -0.007 0.000 0.891 108 L HN 0.486 nan 8.230 nan 0.000 0.431 109 N N 0.268 118.964 118.700 -0.006 0.000 2.069 109 N HA -0.182 4.563 4.740 0.009 0.000 0.191 109 N C 1.796 177.304 175.510 -0.003 0.000 1.031 109 N CA 1.644 54.692 53.050 -0.004 0.000 0.852 109 N CB -0.148 38.337 38.487 -0.003 0.000 1.018 109 N HN 0.291 nan 8.380 nan 0.000 0.423 110 A N 0.319 123.138 122.820 -0.003 0.000 1.948 110 A HA -0.111 4.215 4.320 0.009 0.000 0.220 110 A C 2.231 179.812 177.584 -0.006 0.000 1.177 110 A CA 1.131 53.167 52.037 -0.002 0.000 0.636 110 A CB -0.749 18.251 19.000 -0.000 0.000 0.815 110 A HN 0.393 nan 8.150 nan 0.000 0.449 111 L N -2.247 118.971 121.223 -0.009 0.000 2.395 111 L HA 0.137 4.482 4.340 0.009 0.000 0.218 111 L C 1.878 178.743 176.870 -0.008 0.000 1.130 111 L CA 0.739 55.572 54.840 -0.011 0.000 0.826 111 L CB -0.078 41.972 42.059 -0.016 0.000 0.941 111 L HN 0.635 nan 8.230 nan 0.000 0.451 112 G N -0.701 108.096 108.800 -0.006 0.000 2.231 112 G HA2 -0.212 3.753 3.960 0.009 0.000 0.206 112 G HA3 -0.212 3.753 3.960 0.009 0.000 0.206 112 G C 0.186 175.084 174.900 -0.003 0.000 0.996 112 G CA -0.128 44.970 45.100 -0.004 0.000 0.645 112 G HN 0.029 nan 8.290 nan 0.000 0.498 113 V N 1.553 121.465 119.914 -0.003 0.000 2.530 113 V HA 0.649 4.774 4.120 0.009 0.000 0.282 113 V C 0.692 176.786 176.094 0.001 0.000 1.048 113 V CA 0.414 62.714 62.300 -0.001 0.000 0.997 113 V CB 1.614 33.437 31.823 -0.000 0.000 0.987 113 V HN 0.481 nan 8.190 nan 0.000 0.477 114 S N 3.905 119.607 115.700 0.002 0.000 2.498 114 S HA 0.774 5.249 4.470 0.009 0.000 0.324 114 S C -0.244 174.360 174.600 0.007 0.000 1.071 114 S CA -0.135 58.067 58.200 0.003 0.000 1.113 114 S CB 0.566 63.767 63.200 0.002 0.000 0.976 114 S HN 1.130 nan 8.310 nan 0.000 0.462 115 A N 4.306 127.131 122.820 0.010 0.000 2.401 115 A HA 0.803 5.128 4.320 0.009 0.000 0.310 115 A C -0.686 176.908 177.584 0.016 0.000 1.075 115 A CA -0.924 51.123 52.037 0.016 0.000 0.746 115 A CB 1.149 20.163 19.000 0.024 0.000 1.277 115 A HN 0.852 nan 8.150 nan 0.000 0.425 116 E N 1.357 121.569 120.200 0.020 0.000 2.195 116 E HA 0.678 5.033 4.350 0.009 0.000 0.271 116 E C -0.104 176.514 176.600 0.029 0.000 0.923 116 E CA -0.868 55.543 56.400 0.019 0.000 0.790 116 E CB 1.849 31.558 29.700 0.014 0.000 1.155 116 E HN 0.784 nan 8.360 nan 0.000 0.402 117 A N 2.178 125.015 122.820 0.029 0.000 2.462 117 A HA 0.338 4.664 4.320 0.009 0.000 0.243 117 A C 0.009 177.616 177.584 0.038 0.000 1.076 117 A CA -0.082 51.981 52.037 0.042 0.000 0.773 117 A CB 0.599 19.619 19.000 0.034 0.000 1.010 117 A HN 0.519 nan 8.150 nan 0.000 0.493 118 S N 1.277 117.007 115.700 0.050 0.000 2.541 118 S HA 0.676 5.152 4.470 0.009 0.000 0.280 118 S C 0.475 175.105 174.600 0.051 0.000 1.112 118 S CA 0.719 58.945 58.200 0.043 0.000 0.925 118 S CB 0.758 63.982 63.200 0.040 0.000 1.067 118 S HN 2.725 nan 8.310 nan 0.000 0.479 119 G N 4.117 112.942 108.800 0.041 0.000 2.574 119 G HA2 -0.305 3.660 3.960 0.009 0.000 0.282 119 G HA3 -0.305 3.660 3.960 0.009 0.000 0.282 119 G C 0.384 175.315 174.900 0.052 0.000 1.257 119 G CA 0.723 45.850 45.100 0.045 0.000 0.956 119 G HN 0.925 nan 8.290 nan 0.000 0.560 120 R N 0.190 120.733 120.500 0.070 0.000 2.335 120 R HA 0.200 4.546 4.340 0.009 0.000 0.210 120 R C 1.235 177.636 176.300 0.168 0.000 0.892 120 R CA 0.739 56.888 56.100 0.082 0.000 1.048 120 R CB -0.023 30.318 30.300 0.068 0.000 1.067 120 R HN 0.445 nan 8.270 nan 0.000 0.524 121 N N -0.154 118.648 118.700 0.169 0.000 2.118 121 N HA 0.085 4.830 4.740 0.009 0.000 0.226 121 N C -1.154 174.455 175.510 0.166 0.000 1.305 121 N CA -0.001 53.176 53.050 0.212 0.000 0.890 121 N CB 1.133 39.724 38.487 0.173 0.000 1.118 121 N HN 0.048 nan 8.380 nan 0.000 0.511 122 D N 0.461 120.941 120.400 0.132 0.000 2.340 122 D HA 0.465 5.111 4.640 0.009 0.000 0.240 122 D C -0.197 176.170 176.300 0.111 0.000 1.001 122 D CA -0.219 53.847 54.000 0.111 0.000 0.888 122 D CB 2.247 43.094 40.800 0.078 0.000 1.310 122 D HN -0.139 nan 8.370 nan 0.000 0.474 123 L N 1.377 122.663 121.223 0.106 0.000 2.376 123 L HA 0.520 4.865 4.340 0.009 0.000 0.275 123 L C -0.308 176.601 176.870 0.065 0.000 0.987 123 L CA -1.027 53.867 54.840 0.091 0.000 0.828 123 L CB 1.694 43.823 42.059 0.116 0.000 1.249 123 L HN 0.176 nan 8.230 nan 0.000 0.409 124 V N 1.886 121.829 119.914 0.049 0.000 3.046 124 V HA 0.876 5.002 4.120 0.009 0.000 0.316 124 V C -0.380 175.731 176.094 0.027 0.000 1.104 124 V CA -0.683 61.639 62.300 0.036 0.000 1.006 124 V CB 2.196 34.037 31.823 0.031 0.000 1.058 124 V HN 0.492 nan 8.190 nan 0.000 0.440 125 V N -0.993 118.933 119.914 0.021 0.000 3.001 125 V HA 0.735 4.861 4.120 0.009 0.000 0.314 125 V C -0.475 175.626 176.094 0.012 0.000 1.099 125 V CA -1.007 61.303 62.300 0.015 0.000 0.989 125 V CB 1.935 33.765 31.823 0.013 0.000 1.040 125 V HN 0.965 nan 8.190 nan 0.000 0.434 126 K N 2.134 122.539 120.400 0.009 0.000 2.144 126 K HA 0.722 5.047 4.320 0.009 0.000 0.270 126 K C 0.068 176.671 176.600 0.005 0.000 1.005 126 K CA 0.236 56.527 56.287 0.007 0.000 0.932 126 K CB 1.622 34.125 32.500 0.005 0.000 1.021 126 K HN 1.243 nan 8.250 nan 0.000 0.462 127 T N -3.382 111.174 114.554 0.004 0.000 2.762 127 T HA 0.211 4.566 4.350 0.009 0.000 0.301 127 T C 1.180 175.881 174.700 0.001 0.000 1.299 127 T CA -0.459 61.642 62.100 0.002 0.000 1.005 127 T CB 0.681 69.550 68.868 0.002 0.000 1.377 127 T HN 0.150 nan 8.240 nan 0.000 0.504 128 V N -0.816 119.098 119.914 -0.000 0.000 2.343 128 V HA 0.010 4.135 4.120 0.009 0.000 0.247 128 V C 1.187 177.280 176.094 -0.001 0.000 1.051 128 V CA 1.807 64.106 62.300 -0.001 0.000 1.036 128 V CB -1.362 30.460 31.823 -0.002 0.000 0.654 128 V HN 0.988 nan 8.190 nan 0.000 0.451 129 E N 0.875 121.074 120.200 -0.001 0.000 2.663 129 E HA 0.582 4.938 4.350 0.009 0.000 0.240 129 E C 0.615 177.215 176.600 -0.000 0.000 1.227 129 E CA 0.138 56.537 56.400 -0.002 0.000 1.528 129 E CB 0.011 29.709 29.700 -0.003 0.000 1.472 129 E HN 0.874 nan 8.360 nan 0.000 0.433 130 G N 0.934 109.734 108.800 0.001 0.000 2.447 130 G HA2 -0.181 3.784 3.960 0.009 0.000 0.220 130 G HA3 -0.181 3.784 3.960 0.009 0.000 0.220 130 G C -1.320 173.583 174.900 0.004 0.000 1.261 130 G CA -0.681 44.420 45.100 0.002 0.000 1.000 130 G HN 0.258 nan 8.290 nan 0.000 0.515 131 D N 0.565 120.969 120.400 0.006 0.000 2.277 131 D HA 0.759 5.404 4.640 0.009 0.000 0.250 131 D C 0.361 176.667 176.300 0.010 0.000 1.032 131 D CA -0.129 53.876 54.000 0.009 0.000 0.947 131 D CB 1.004 41.811 40.800 0.011 0.000 1.159 131 D HN 0.407 nan 8.370 nan 0.000 0.460 132 R N 1.259 121.766 120.500 0.012 0.000 2.533 132 R HA 0.216 4.562 4.340 0.009 0.000 0.288 132 R C -0.442 175.870 176.300 0.020 0.000 1.039 132 R CA -0.708 55.400 56.100 0.013 0.000 0.909 132 R CB 1.717 32.022 30.300 0.010 0.000 1.195 132 R HN 0.347 nan 8.270 nan 0.000 0.438 133 K N 2.003 122.416 120.400 0.023 0.000 2.339 133 K HA 0.175 4.500 4.320 0.009 0.000 0.286 133 K C 0.714 177.332 176.600 0.030 0.000 1.050 133 K CA -0.054 56.252 56.287 0.031 0.000 0.956 133 K CB 0.735 33.255 32.500 0.033 0.000 0.990 133 K HN 0.444 nan 8.250 nan 0.000 0.475 134 V N -0.102 119.835 119.914 0.038 0.000 3.477 134 V HA 0.286 4.411 4.120 0.009 0.000 0.297 134 V C -0.036 176.086 176.094 0.046 0.000 1.433 134 V CA -0.183 62.137 62.300 0.034 0.000 1.052 134 V CB 0.541 32.383 31.823 0.031 0.000 0.895 134 V HN 0.531 nan 8.190 nan 0.000 0.438 135 S N -0.746 114.993 115.700 0.065 0.000 2.570 135 S HA 0.850 5.326 4.470 0.009 0.000 0.270 135 S C -0.481 174.170 174.600 0.085 0.000 1.149 135 S CA 0.163 58.417 58.200 0.091 0.000 0.837 135 S CB 1.779 65.080 63.200 0.168 0.000 1.124 135 S HN 1.110 nan 8.310 nan 0.000 0.465 136 G N 1.332 110.172 108.800 0.067 0.000 2.731 136 G HA2 0.616 4.581 3.960 0.009 0.000 0.298 136 G HA3 0.616 4.581 3.960 0.009 0.000 0.298 136 G C -1.428 173.499 174.900 0.046 0.000 1.424 136 G CA -0.377 44.759 45.100 0.059 0.000 1.029 136 G HN 0.697 nan 8.290 nan 0.000 0.518 137 S N -0.752 114.993 115.700 0.075 0.000 2.568 137 S HA 0.929 5.404 4.470 0.009 0.000 0.293 137 S C -0.215 174.272 174.600 -0.187 0.000 1.089 137 S CA -0.352 57.863 58.200 0.026 0.000 0.945 137 S CB 2.004 65.350 63.200 0.244 0.000 1.077 137 S HN 1.534 nan 8.310 nan 0.000 0.485 138 A N 1.456 124.106 122.820 -0.283 0.000 2.539 138 A HA 0.875 5.200 4.320 0.009 0.000 0.296 138 A C -2.141 175.110 177.584 -0.556 0.000 1.073 138 A CA -0.712 51.125 52.037 -0.335 0.000 0.700 138 A CB 1.036 20.101 19.000 0.109 0.000 1.296 138 A HN 0.722 nan 8.150 nan 0.000 0.405 139 Y N -0.429 119.921 120.300 0.083 0.000 2.512 139 Y HA 0.801 5.356 4.550 0.008 0.000 0.348 139 Y C 0.081 175.809 175.900 -0.287 0.000 0.990 139 Y CA -0.724 57.343 58.100 -0.055 0.000 1.033 139 Y CB 2.149 40.661 38.460 0.087 0.000 1.259 139 Y HN 0.812 nan 8.280 nan 0.000 0.461 140 R N 1.425 121.576 120.500 -0.582 0.000 2.628 140 R HA 0.562 4.908 4.340 0.009 0.000 0.288 140 R C -1.594 174.383 176.300 -0.539 0.000 0.980 140 R CA -0.518 55.212 56.100 -0.616 0.000 0.891 140 R CB 1.556 31.325 30.300 -0.886 0.000 1.188 140 R HN 0.861 nan 8.270 nan 0.000 0.450 141 E N 2.088 122.143 120.200 -0.242 0.000 2.248 141 E HA 0.275 4.630 4.350 0.009 0.000 0.267 141 E C -0.480 176.091 176.600 -0.048 0.000 0.877 141 E CA -0.810 55.486 56.400 -0.174 0.000 0.759 141 E CB 2.458 32.082 29.700 -0.126 0.000 1.182 141 E HN 0.763 nan 8.360 nan 0.000 0.418 142 T N -1.121 113.426 114.554 -0.012 0.000 2.886 142 T HA 0.231 4.587 4.350 0.009 0.000 0.259 142 T C 1.088 175.775 174.700 -0.021 0.000 1.125 142 T CA -0.489 61.607 62.100 -0.007 0.000 0.988 142 T CB 0.522 69.374 68.868 -0.026 0.000 2.203 142 T HN 0.434 nan 8.240 nan 0.000 0.552 143 K N 0.599 120.983 120.400 -0.028 0.000 2.284 143 K HA -0.007 4.318 4.320 0.009 0.000 0.198 143 K C 0.921 177.509 176.600 -0.020 0.000 1.048 143 K CA 1.304 57.580 56.287 -0.018 0.000 0.987 143 K CB 0.052 32.541 32.500 -0.018 0.000 0.800 143 K HN 0.703 nan 8.250 nan 0.000 0.486 144 D N -0.805 119.569 120.400 -0.043 0.000 2.502 144 D HA 0.047 4.692 4.640 0.009 0.000 0.232 144 D C 0.463 176.735 176.300 -0.046 0.000 1.137 144 D CA -0.194 53.784 54.000 -0.037 0.000 0.827 144 D CB 0.365 41.134 40.800 -0.052 0.000 1.141 144 D HN 0.037 nan 8.370 nan 0.000 0.517 145 R N -0.345 120.101 120.500 -0.089 0.000 3.084 145 R HA 0.819 5.165 4.340 0.009 0.000 0.234 145 R C -0.154 176.097 176.300 -0.082 0.000 1.433 145 R CA -0.966 55.077 56.100 -0.095 0.000 1.053 145 R CB 1.674 31.740 30.300 -0.391 0.000 1.449 145 R HN 0.062 nan 8.270 nan 0.000 0.505 146 G N 0.659 109.476 108.800 0.029 0.000 2.443 146 G HA2 0.406 4.371 3.960 0.009 0.000 0.303 146 G HA3 0.406 4.371 3.960 0.009 0.000 0.303 146 G C -1.554 173.236 174.900 -0.183 0.000 1.613 146 G CA -0.923 43.817 45.100 -0.601 0.000 0.879 146 G HN 0.522 nan 8.290 nan 0.000 0.632 147 F N 0.861 120.678 119.950 -0.221 0.000 2.591 147 F HA 0.787 5.320 4.527 0.010 0.000 0.309 147 F C -0.888 175.089 175.800 0.296 0.000 1.098 147 F CA -1.227 56.824 58.000 0.085 0.000 0.937 147 F CB 2.152 40.979 39.000 -0.288 0.000 1.250 147 F HN 0.673 nan 8.300 nan 0.000 0.447 148 H N 4.641 124.190 119.070 0.800 0.000 2.595 148 H HA 0.374 4.936 4.556 0.009 0.000 0.313 148 H C -1.332 174.389 175.328 0.655 0.000 1.023 148 H CA -0.534 55.940 56.048 0.711 0.000 1.218 148 H CB 0.789 31.019 29.762 0.781 0.000 1.403 148 H HN 1.045 nan 8.280 nan 0.000 0.477 149 H N 2.520 121.758 119.070 0.279 0.000 2.569 149 H HA 0.709 5.270 4.556 0.009 0.000 0.357 149 H C -0.852 174.219 175.328 -0.430 0.000 1.153 149 H CA -1.140 54.841 56.048 -0.112 0.000 1.193 149 H CB 2.423 32.215 29.762 0.049 0.000 1.602 149 H HN 0.682 nan 8.280 nan 0.000 0.523 150 G N 0.620 108.803 108.800 -1.028 0.000 2.721 150 G HA2 0.487 4.452 3.960 0.009 0.000 0.296 150 G HA3 0.487 4.452 3.960 0.009 0.000 0.296 150 G C -1.096 173.112 174.900 -1.153 0.000 1.383 150 G CA -0.583 43.950 45.100 -0.944 0.000 0.788 150 G HN 0.876 nan 8.290 nan 0.000 0.500 151 T N -1.775 112.464 114.554 -0.526 0.000 2.887 151 T HA 0.744 5.100 4.350 0.009 0.000 0.288 151 T C -0.776 173.870 174.700 -0.089 0.000 1.021 151 T CA -0.690 61.176 62.100 -0.389 0.000 1.000 151 T CB 1.778 70.435 68.868 -0.353 0.000 1.034 151 T HN 0.425 nan 8.240 nan 0.000 0.467 152 L N 2.841 124.020 121.223 -0.073 0.000 2.343 152 L HA 0.440 4.785 4.340 0.009 0.000 0.278 152 L C -0.347 176.489 176.870 -0.056 0.000 0.996 152 L CA -1.003 53.846 54.840 0.015 0.000 0.831 152 L CB 1.678 43.785 42.059 0.079 0.000 1.232 152 L HN 0.582 nan 8.230 nan 0.000 0.413 153 L N 5.146 126.348 121.223 -0.034 0.000 2.401 153 L HA 0.158 4.504 4.340 0.009 0.000 0.283 153 L C 1.014 177.868 176.870 -0.026 0.000 1.151 153 L CA -0.039 54.778 54.840 -0.040 0.000 0.942 153 L CB 0.324 42.374 42.059 -0.014 0.000 1.283 153 L HN 0.707 nan 8.230 nan 0.000 0.442 154 L N 2.247 123.447 121.223 -0.038 0.000 2.046 154 L HA 0.012 4.357 4.340 0.009 0.000 0.203 154 L C 1.113 177.969 176.870 -0.023 0.000 1.111 154 L CA 0.947 55.772 54.840 -0.025 0.000 0.769 154 L CB -0.163 41.882 42.059 -0.024 0.000 0.914 154 L HN 0.614 nan 8.230 nan 0.000 0.448 155 N N 0.043 118.724 118.700 -0.031 0.000 2.646 155 N HA 0.283 5.028 4.740 0.009 0.000 0.303 155 N C -0.632 174.864 175.510 -0.022 0.000 1.921 155 N CA -0.155 52.881 53.050 -0.024 0.000 0.872 155 N CB 0.555 39.026 38.487 -0.026 0.000 1.327 155 N HN 0.233 nan 8.380 nan 0.000 0.492 156 A N -0.077 122.737 122.820 -0.011 0.000 2.304 156 A HA 0.300 4.625 4.320 0.009 0.000 0.271 156 A C -0.037 177.578 177.584 0.053 0.000 1.091 156 A CA -0.461 51.590 52.037 0.023 0.000 0.812 156 A CB 0.297 19.323 19.000 0.043 0.000 1.056 156 A HN 0.416 nan 8.150 nan 0.000 0.489 157 D N 1.648 122.111 120.400 0.104 0.000 2.402 157 D HA 0.208 4.853 4.640 0.009 0.000 0.235 157 D C 0.970 177.291 176.300 0.035 0.000 1.226 157 D CA 0.054 54.095 54.000 0.068 0.000 0.918 157 D CB 0.270 41.121 40.800 0.084 0.000 1.043 157 D HN 0.449 nan 8.370 nan 0.000 0.506 158 L N 2.578 123.799 121.223 -0.003 0.000 2.201 158 L HA -0.150 4.195 4.340 0.009 0.000 0.212 158 L C 2.407 179.216 176.870 -0.101 0.000 1.105 158 L CA 0.826 55.647 54.840 -0.032 0.000 0.775 158 L CB -0.365 41.681 42.059 -0.023 0.000 0.913 158 L HN 0.350 nan 8.230 nan 0.000 0.440 159 S N -0.275 115.358 115.700 -0.113 0.000 2.414 159 S HA -0.093 4.382 4.470 0.009 0.000 0.227 159 S C 2.057 176.493 174.600 -0.272 0.000 1.022 159 S CA 0.236 58.342 58.200 -0.157 0.000 0.958 159 S CB -0.110 63.018 63.200 -0.119 0.000 0.797 159 S HN 0.364 nan 8.310 nan 0.000 0.493 160 R N 0.735 121.052 120.500 -0.306 0.000 2.073 160 R HA 0.218 4.563 4.340 0.009 0.000 0.229 160 R C 2.482 178.279 176.300 -0.838 0.000 1.120 160 R CA 1.148 56.925 56.100 -0.539 0.000 0.967 160 R CB -0.743 29.403 30.300 -0.257 0.000 0.862 160 R HN 0.415 nan 8.270 nan 0.000 0.436 161 L N 0.900 121.666 121.223 -0.762 0.000 1.978 161 L HA -0.271 4.075 4.340 0.009 0.000 0.218 161 L C 2.410 179.055 176.870 -0.374 0.000 1.075 161 L CA 2.027 56.470 54.840 -0.661 0.000 0.767 161 L CB -0.516 41.474 42.059 -0.114 0.000 0.890 161 L HN 0.250 nan 8.230 nan 0.000 0.434 162 A N -0.150 122.514 122.820 -0.260 0.000 1.940 162 A HA -0.311 4.014 4.320 0.009 0.000 0.219 162 A C 1.974 179.417 177.584 -0.235 0.000 1.176 162 A CA 2.177 54.102 52.037 -0.187 0.000 0.631 162 A CB -1.009 17.905 19.000 -0.144 0.000 0.814 162 A HN 0.710 nan 8.150 nan 0.000 0.446 163 N N -0.880 117.592 118.700 -0.380 0.000 2.028 163 N HA -0.185 4.560 4.740 0.009 0.000 0.194 163 N C 1.571 176.856 175.510 -0.375 0.000 1.050 163 N CA 2.311 55.089 53.050 -0.452 0.000 0.848 163 N CB -0.633 37.415 38.487 -0.731 0.000 1.038 163 N HN 0.595 nan 8.380 nan 0.000 0.423 164 Y N 0.167 120.340 120.300 -0.211 0.000 2.352 164 Y HA 0.031 4.586 4.550 0.009 0.000 0.292 164 Y C 1.949 177.797 175.900 -0.088 0.000 1.136 164 Y CA 0.316 58.335 58.100 -0.135 0.000 1.227 164 Y CB -0.063 38.311 38.460 -0.143 0.000 0.991 164 Y HN 0.076 nan 8.280 nan 0.000 0.545 165 L N 0.028 121.256 121.223 0.009 0.000 2.610 165 L HA -0.058 4.287 4.340 0.009 0.000 0.232 165 L C -0.274 176.588 176.870 -0.013 0.000 1.149 165 L CA 0.293 55.138 54.840 0.008 0.000 0.872 165 L CB -0.341 41.718 42.059 -0.000 0.000 0.992 165 L HN 0.139 nan 8.230 nan 0.000 0.447 166 N N 1.073 119.753 118.700 -0.034 0.000 2.678 166 N HA 0.192 4.937 4.740 0.009 0.000 0.231 166 N C -2.368 173.139 175.510 -0.005 0.000 1.038 166 N CA -1.444 51.588 53.050 -0.030 0.000 0.932 166 N CB 0.605 39.059 38.487 -0.055 0.000 1.176 166 N HN -0.014 nan 8.380 nan 0.000 0.511 167 P HA 0.096 nan 4.420 nan 0.000 0.272 167 P C -0.354 176.964 177.300 0.030 0.000 1.240 167 P CA -0.239 62.880 63.100 0.032 0.000 0.791 167 P CB 0.962 32.677 31.700 0.025 0.000 0.978 168 D N 0.697 121.128 120.400 0.052 0.000 2.362 168 D HA 0.021 4.666 4.640 0.009 0.000 0.238 168 D C 0.595 176.915 176.300 0.033 0.000 1.212 168 D CA 0.421 54.450 54.000 0.049 0.000 0.902 168 D CB 0.200 41.045 40.800 0.075 0.000 1.180 168 D HN 0.159 nan 8.370 nan 0.000 0.445 169 K N 1.248 121.666 120.400 0.029 0.000 3.006 169 K HA 0.072 4.397 4.320 0.009 0.000 0.262 169 K C -0.280 176.330 176.600 0.017 0.000 1.289 169 K CA -0.093 56.205 56.287 0.017 0.000 1.245 169 K CB -0.362 32.148 32.500 0.016 0.000 1.614 169 K HN 0.159 nan 8.250 nan 0.000 0.322 170 K N 0.988 121.387 120.400 -0.001 0.000 2.202 170 K HA 0.136 4.462 4.320 0.009 0.000 0.264 170 K C -0.206 176.340 176.600 -0.090 0.000 1.010 170 K CA -0.213 56.046 56.287 -0.047 0.000 0.940 170 K CB 0.779 33.201 32.500 -0.130 0.000 0.983 170 K HN 0.073 nan 8.250 nan 0.000 0.475 171 K N 3.590 123.933 120.400 -0.095 0.000 2.150 171 K HA 0.206 4.532 4.320 0.009 0.000 0.261 171 K C -0.568 175.949 176.600 -0.138 0.000 1.127 171 K CA 0.030 56.280 56.287 -0.062 0.000 0.989 171 K CB -0.057 32.460 32.500 0.028 0.000 1.475 171 K HN 0.304 nan 8.250 nan 0.000 0.391 172 L N 1.504 122.653 121.223 -0.123 0.000 2.365 172 L HA 0.568 4.914 4.340 0.009 0.000 0.273 172 L C -0.300 176.569 176.870 -0.001 0.000 1.000 172 L CA -1.017 53.769 54.840 -0.089 0.000 0.819 172 L CB 1.988 43.946 42.059 -0.169 0.000 1.284 172 L HN 0.439 nan 8.230 nan 0.000 0.418 173 A N 2.739 125.602 122.820 0.072 0.000 2.323 173 A HA 0.851 5.177 4.320 0.009 0.000 0.305 173 A C -0.507 177.167 177.584 0.150 0.000 1.275 173 A CA -0.354 51.735 52.037 0.087 0.000 0.804 173 A CB 1.050 20.102 19.000 0.087 0.000 1.152 173 A HN 0.744 nan 8.150 nan 0.000 0.487 174 A N 3.338 126.225 122.820 0.113 0.000 2.393 174 A HA 0.735 5.060 4.320 0.009 0.000 0.306 174 A C -0.153 177.489 177.584 0.097 0.000 1.050 174 A CA -0.792 51.338 52.037 0.155 0.000 0.724 174 A CB 1.069 20.120 19.000 0.086 0.000 1.248 174 A HN 0.606 nan 8.150 nan 0.000 0.424 175 K N 0.594 121.060 120.400 0.110 0.000 2.136 175 K HA 0.661 4.987 4.320 0.009 0.000 0.237 175 K C 0.708 177.341 176.600 0.054 0.000 1.048 175 K CA 0.741 57.071 56.287 0.072 0.000 0.880 175 K CB 0.262 32.805 32.500 0.071 0.000 1.105 175 K HN 2.051 nan 8.250 nan 0.000 0.507 176 G N -0.431 108.389 108.800 0.035 0.000 2.592 176 G HA2 -0.120 3.845 3.960 0.009 0.000 0.684 176 G HA3 -0.120 3.845 3.960 0.009 0.000 0.684 176 G C -0.932 173.972 174.900 0.006 0.000 1.291 176 G CA -0.921 44.188 45.100 0.015 0.000 0.891 176 G HN 0.298 nan 8.290 nan 0.000 0.544 177 I N 1.674 122.241 120.570 -0.005 0.000 2.395 177 I HA 0.414 4.589 4.170 0.009 0.000 0.289 177 I C 1.429 177.539 176.117 -0.013 0.000 1.023 177 I CA -0.061 61.237 61.300 -0.002 0.000 1.350 177 I CB 0.479 38.480 38.000 0.003 0.000 1.409 177 I HN 0.827 nan 8.210 nan 0.000 0.507 178 T N 2.172 116.723 114.554 -0.005 0.000 2.928 178 T HA 0.472 4.828 4.350 0.009 0.000 0.284 178 T C 0.310 175.007 174.700 -0.005 0.000 1.008 178 T CA -0.734 61.359 62.100 -0.010 0.000 1.057 178 T CB 1.185 70.050 68.868 -0.005 0.000 1.018 178 T HN 0.465 nan 8.240 nan 0.000 0.493 179 S N 1.062 116.756 115.700 -0.010 0.000 2.565 179 S HA 0.371 4.847 4.470 0.009 0.000 0.276 179 S C 0.072 174.675 174.600 0.005 0.000 1.326 179 S CA -0.833 57.366 58.200 -0.003 0.000 1.045 179 S CB 0.627 63.822 63.200 -0.008 0.000 0.918 179 S HN 0.619 nan 8.310 nan 0.000 0.505 180 V N 4.506 124.428 119.914 0.013 0.000 2.364 180 V HA 0.274 4.399 4.120 0.009 0.000 0.272 180 V C 0.445 176.549 176.094 0.017 0.000 1.036 180 V CA -0.495 61.815 62.300 0.017 0.000 0.880 180 V CB 0.550 32.388 31.823 0.026 0.000 0.991 180 V HN 0.701 nan 8.190 nan 0.000 0.460 181 R N 3.171 123.678 120.500 0.012 0.000 2.248 181 R HA 0.489 4.834 4.340 0.009 0.000 0.328 181 R C 0.017 176.324 176.300 0.012 0.000 1.067 181 R CA 0.032 56.138 56.100 0.009 0.000 0.924 181 R CB 0.886 31.187 30.300 0.003 0.000 1.013 181 R HN 0.698 nan 8.270 nan 0.000 0.454 182 S N 1.687 117.396 115.700 0.015 0.000 2.739 182 S HA 0.466 4.941 4.470 0.009 0.000 0.306 182 S C -0.226 174.380 174.600 0.011 0.000 1.115 182 S CA -0.880 57.330 58.200 0.016 0.000 0.985 182 S CB 1.550 64.764 63.200 0.024 0.000 1.133 182 S HN 0.469 nan 8.310 nan 0.000 0.541 183 R N 1.575 122.081 120.500 0.010 0.000 2.221 183 R HA 0.449 4.794 4.340 0.009 0.000 0.327 183 R C -0.346 175.959 176.300 0.010 0.000 1.033 183 R CA -0.383 55.720 56.100 0.006 0.000 0.887 183 R CB 0.769 31.071 30.300 0.003 0.000 1.057 183 R HN 0.483 nan 8.270 nan 0.000 0.455 184 V N -0.244 119.675 119.914 0.008 0.000 2.966 184 V HA 0.760 4.885 4.120 0.009 0.000 0.317 184 V C 0.070 176.168 176.094 0.007 0.000 1.070 184 V CA -0.461 61.846 62.300 0.013 0.000 1.008 184 V CB 1.909 33.743 31.823 0.018 0.000 1.070 184 V HN 0.712 nan 8.190 nan 0.000 0.457 185 T N 0.767 115.327 114.554 0.009 0.000 2.821 185 T HA 0.380 4.735 4.350 0.009 0.000 0.306 185 T C -1.176 173.527 174.700 0.005 0.000 1.313 185 T CA -0.714 61.389 62.100 0.005 0.000 1.012 185 T CB 1.801 70.671 68.868 0.004 0.000 1.298 185 T HN 0.922 nan 8.240 nan 0.000 0.502 186 N N 2.382 121.082 118.700 0.001 0.000 2.498 186 N HA 0.315 5.061 4.740 0.009 0.000 0.287 186 N C 1.031 176.540 175.510 -0.002 0.000 1.097 186 N CA -0.340 52.709 53.050 -0.002 0.000 0.973 186 N CB 1.470 39.954 38.487 -0.005 0.000 1.153 186 N HN 0.534 nan 8.380 nan 0.000 0.472 187 L N 1.026 122.248 121.223 -0.002 0.000 2.700 187 L HA -0.085 4.261 4.340 0.009 0.000 0.240 187 L C 2.017 178.884 176.870 -0.004 0.000 1.162 187 L CA 0.582 55.421 54.840 -0.001 0.000 0.874 187 L CB -0.312 41.747 42.059 -0.001 0.000 1.001 187 L HN 0.590 nan 8.230 nan 0.000 0.447 188 T N -0.209 114.342 114.554 -0.006 0.000 2.985 188 T HA -0.096 4.259 4.350 0.009 0.000 0.266 188 T C 1.617 176.313 174.700 -0.006 0.000 1.076 188 T CA 1.014 63.110 62.100 -0.007 0.000 1.135 188 T CB 0.089 68.952 68.868 -0.009 0.000 0.890 188 T HN 0.586 nan 8.240 nan 0.000 0.480 189 E N 0.385 120.582 120.200 -0.005 0.000 2.435 189 E HA 0.046 4.401 4.350 0.009 0.000 0.195 189 E C 1.659 178.257 176.600 -0.003 0.000 1.029 189 E CA 0.273 56.670 56.400 -0.004 0.000 0.865 189 E CB 0.026 29.724 29.700 -0.004 0.000 0.833 189 E HN 0.360 nan 8.360 nan 0.000 0.510 190 L N 0.227 121.448 121.223 -0.003 0.000 2.253 190 L HA 0.264 4.610 4.340 0.009 0.000 0.205 190 L C 1.056 177.924 176.870 -0.004 0.000 1.078 190 L CA 0.688 55.527 54.840 -0.002 0.000 0.805 190 L CB -0.085 41.973 42.059 -0.001 0.000 0.963 190 L HN 0.199 nan 8.230 nan 0.000 0.459 191 L N 1.220 122.440 121.223 -0.005 0.000 2.492 191 L HA 0.383 4.728 4.340 0.009 0.000 0.258 191 L C -2.443 174.422 176.870 -0.007 0.000 1.028 191 L CA -1.522 53.315 54.840 -0.006 0.000 0.900 191 L CB 1.987 44.042 42.059 -0.008 0.000 1.191 191 L HN -0.126 nan 8.230 nan 0.000 0.459 192 P HA 0.158 nan 4.420 nan 0.000 0.266 192 P C 0.689 177.984 177.300 -0.008 0.000 1.195 192 P CA 0.757 63.852 63.100 -0.007 0.000 0.768 192 P CB 0.812 32.508 31.700 -0.006 0.000 0.838 193 G N 2.280 111.075 108.800 -0.009 0.000 2.153 193 G HA2 -0.294 3.671 3.960 0.009 0.000 0.252 193 G HA3 -0.294 3.671 3.960 0.009 0.000 0.252 193 G C 0.206 175.100 174.900 -0.010 0.000 0.994 193 G CA -0.252 44.843 45.100 -0.009 0.000 0.698 193 G HN 0.598 nan 8.290 nan 0.000 0.521 194 I N 2.845 123.408 120.570 -0.011 0.000 2.662 194 I HA 0.444 4.620 4.170 0.009 0.000 0.285 194 I C 1.248 177.359 176.117 -0.010 0.000 1.161 194 I CA 0.755 62.048 61.300 -0.012 0.000 1.415 194 I CB 0.405 38.397 38.000 -0.013 0.000 1.385 194 I HN 0.391 nan 8.210 nan 0.000 0.552 195 T N 2.677 117.226 114.554 -0.009 0.000 2.923 195 T HA 0.274 4.630 4.350 0.009 0.000 0.281 195 T C 0.956 175.666 174.700 0.017 0.000 0.995 195 T CA 0.022 62.126 62.100 0.006 0.000 0.985 195 T CB 0.929 69.802 68.868 0.008 0.000 1.114 195 T HN 0.691 nan 8.240 nan 0.000 0.548 196 H N 0.666 119.701 119.070 -0.058 0.000 2.307 196 H HA -0.029 4.533 4.556 0.009 0.000 0.303 196 H C 2.056 177.353 175.328 -0.052 0.000 1.073 196 H CA 2.153 58.160 56.048 -0.067 0.000 1.338 196 H CB -0.088 29.624 29.762 -0.083 0.000 1.389 196 H HN 0.723 nan 8.280 nan 0.000 0.503 197 E N 0.701 120.834 120.200 -0.113 0.000 2.265 197 E HA -0.211 4.144 4.350 0.009 0.000 0.196 197 E C 1.976 178.492 176.600 -0.141 0.000 0.996 197 E CA 0.980 57.286 56.400 -0.156 0.000 0.832 197 E CB -0.327 29.360 29.700 -0.021 0.000 0.756 197 E HN 0.688 nan 8.360 nan 0.000 0.491 198 Q N 0.576 120.315 119.800 -0.102 0.000 2.020 198 Q HA -0.041 4.305 4.340 0.009 0.000 0.198 198 Q C 2.426 178.364 176.000 -0.104 0.000 0.974 198 Q CA 1.328 57.083 55.803 -0.080 0.000 0.829 198 Q CB 0.085 28.794 28.738 -0.048 0.000 0.894 198 Q HN 0.141 nan 8.270 nan 0.000 0.433 199 V N 0.122 119.961 119.914 -0.124 0.000 2.594 199 V HA -0.300 3.826 4.120 0.009 0.000 0.253 199 V C 2.209 178.203 176.094 -0.167 0.000 1.069 199 V CA 1.224 63.451 62.300 -0.121 0.000 1.082 199 V CB -0.407 31.357 31.823 -0.099 0.000 0.680 199 V HN 0.542 nan 8.190 nan 0.000 0.469 200 C N -0.503 118.637 119.300 -0.267 0.000 2.429 200 C HA -0.164 4.302 4.460 0.009 0.000 0.277 200 C C 2.740 177.624 174.990 -0.176 0.000 1.262 200 C CA 1.426 60.285 59.018 -0.266 0.000 1.733 200 C CB -0.726 26.799 27.740 -0.358 0.000 2.010 200 C HN 0.678 nan 8.230 nan 0.000 0.483 201 E N 0.753 120.864 120.200 -0.148 0.000 2.051 201 E HA -0.187 4.168 4.350 0.009 0.000 0.192 201 E C 2.226 178.763 176.600 -0.105 0.000 0.991 201 E CA 1.311 57.637 56.400 -0.123 0.000 0.799 201 E CB -0.194 29.454 29.700 -0.088 0.000 0.748 201 E HN 0.569 nan 8.360 nan 0.000 0.449 202 A N 1.356 124.128 122.820 -0.080 0.000 1.859 202 A HA -0.245 4.080 4.320 0.009 0.000 0.218 202 A C 2.198 179.763 177.584 -0.031 0.000 1.209 202 A CA 1.989 53.997 52.037 -0.049 0.000 0.639 202 A CB -0.962 18.012 19.000 -0.043 0.000 0.835 202 A HN 0.372 nan 8.150 nan 0.000 0.450 203 I N -0.617 119.929 120.570 -0.040 0.000 2.361 203 I HA -0.215 3.961 4.170 0.009 0.000 0.251 203 I C 2.497 178.646 176.117 0.053 0.000 1.133 203 I CA 1.661 62.970 61.300 0.016 0.000 1.413 203 I CB -0.654 37.330 38.000 -0.027 0.000 1.073 203 I HN 0.294 nan 8.210 nan 0.000 0.424 204 T N 0.068 114.573 114.554 -0.082 0.000 2.777 204 T HA -0.119 4.237 4.350 0.009 0.000 0.266 204 T C 1.845 176.386 174.700 -0.265 0.000 1.040 204 T CA 1.082 63.049 62.100 -0.222 0.000 1.141 204 T CB -0.096 68.535 68.868 -0.395 0.000 0.868 204 T HN 0.275 nan 8.240 nan 0.000 0.444 205 E N 1.324 121.433 120.200 -0.152 0.000 2.047 205 E HA -0.006 4.349 4.350 0.009 0.000 0.191 205 E C 2.588 179.261 176.600 0.121 0.000 0.987 205 E CA 1.157 57.533 56.400 -0.040 0.000 0.799 205 E CB -0.609 29.080 29.700 -0.019 0.000 0.752 205 E HN 0.478 nan 8.360 nan 0.000 0.449 206 A N 0.959 123.854 122.820 0.126 0.000 1.908 206 A HA -0.191 4.135 4.320 0.009 0.000 0.218 206 A C 2.120 179.869 177.584 0.275 0.000 1.181 206 A CA 1.411 53.543 52.037 0.158 0.000 0.627 206 A CB -0.879 18.187 19.000 0.110 0.000 0.818 206 A HN 0.287 nan 8.150 nan 0.000 0.445 207 F N -0.260 119.832 119.950 0.237 0.000 2.126 207 F HA -0.167 4.365 4.527 0.009 0.000 0.299 207 F C 1.976 178.138 175.800 0.602 0.000 1.096 207 F CA 1.585 59.847 58.000 0.436 0.000 1.255 207 F CB -0.440 38.858 39.000 0.498 0.000 0.997 207 F HN 0.274 nan 8.300 nan 0.000 0.479 208 F N -0.196 119.876 119.950 0.203 0.000 2.186 208 F HA -0.146 4.386 4.527 0.009 0.000 0.299 208 F C 2.566 178.385 175.800 0.031 0.000 1.090 208 F CA 0.405 58.451 58.000 0.077 0.000 1.307 208 F CB -0.658 38.427 39.000 0.141 0.000 1.019 208 F HN 0.112 nan 8.300 nan 0.000 0.489 209 A N -0.311 122.657 122.820 0.246 0.000 1.873 209 A HA -0.278 4.047 4.320 0.009 0.000 0.215 209 A C 1.740 179.342 177.584 0.030 0.000 1.186 209 A CA 2.005 54.110 52.037 0.114 0.000 0.616 209 A CB -1.246 17.811 19.000 0.096 0.000 0.823 209 A HN 0.458 nan 8.150 nan 0.000 0.442 210 H N -1.518 117.495 119.070 -0.094 0.000 2.265 210 H HA -0.213 4.349 4.556 0.009 0.000 0.295 210 H C 1.190 176.294 175.328 -0.374 0.000 1.084 210 H CA 2.558 58.431 56.048 -0.292 0.000 1.261 210 H CB -0.321 29.165 29.762 -0.460 0.000 1.360 210 H HN 0.574 nan 8.280 nan 0.000 0.487 211 Y N -0.357 119.906 120.300 -0.061 0.000 2.470 211 Y HA 0.203 4.759 4.550 0.009 0.000 0.284 211 Y C 1.692 177.508 175.900 -0.139 0.000 1.188 211 Y CA 0.093 58.115 58.100 -0.130 0.000 1.269 211 Y CB 0.095 38.448 38.460 -0.178 0.000 1.094 211 Y HN 0.461 nan 8.280 nan 0.000 0.518 212 G N 1.506 110.295 108.800 -0.018 0.000 2.390 212 G HA2 -0.290 3.675 3.960 0.009 0.000 0.299 212 G HA3 -0.290 3.675 3.960 0.009 0.000 0.299 212 G C 0.001 174.873 174.900 -0.046 0.000 1.002 212 G CA 1.054 46.137 45.100 -0.028 0.000 0.979 212 G HN 0.608 nan 8.290 nan 0.000 0.513 213 E N -2.347 117.792 120.200 -0.101 0.000 2.435 213 E HA 0.829 5.184 4.350 0.009 0.000 0.272 213 E C -0.211 176.120 176.600 -0.448 0.000 1.031 213 E CA -1.534 54.757 56.400 -0.183 0.000 0.872 213 E CB 1.137 30.749 29.700 -0.146 0.000 1.588 213 E HN 0.291 nan 8.360 nan 0.000 0.460 214 R N -0.444 119.775 120.500 -0.468 0.000 2.781 214 R HA 0.782 5.128 4.340 0.009 0.000 0.269 214 R C -1.329 174.735 176.300 -0.394 0.000 1.025 214 R CA -1.004 54.623 56.100 -0.788 0.000 0.914 214 R CB 2.472 32.592 30.300 -0.299 0.000 1.236 214 R HN 0.575 nan 8.270 nan 0.000 0.465 215 V N -2.256 117.518 119.914 -0.234 0.000 2.950 215 V HA 0.328 4.454 4.120 0.009 0.000 0.295 215 V C -0.604 175.591 176.094 0.169 0.000 1.297 215 V CA -1.304 61.002 62.300 0.009 0.000 0.962 215 V CB 2.033 33.865 31.823 0.016 0.000 1.081 215 V HN 0.628 nan 8.190 nan 0.000 0.432 216 E N 2.249 122.523 120.200 0.123 0.000 2.502 216 E HA 0.312 4.667 4.350 0.009 0.000 0.261 216 E C 0.678 177.364 176.600 0.144 0.000 0.974 216 E CA 0.816 57.295 56.400 0.131 0.000 0.936 216 E CB 1.423 31.171 29.700 0.081 0.000 0.926 216 E HN 1.216 nan 8.360 nan 0.000 0.459 217 A N 4.136 127.043 122.820 0.146 0.000 2.425 217 A HA 0.095 4.420 4.320 0.009 0.000 0.249 217 A C 0.062 177.699 177.584 0.088 0.000 1.084 217 A CA -0.093 52.020 52.037 0.127 0.000 0.781 217 A CB 0.261 19.321 19.000 0.101 0.000 1.019 217 A HN 0.543 nan 8.150 nan 0.000 0.490 218 E N 1.467 121.716 120.200 0.081 0.000 2.133 218 E HA 0.426 4.782 4.350 0.009 0.000 0.274 218 E C -1.156 175.481 176.600 0.061 0.000 0.930 218 E CA -0.082 56.352 56.400 0.056 0.000 0.770 218 E CB 1.530 31.254 29.700 0.040 0.000 1.104 218 E HN 0.576 nan 8.360 nan 0.000 0.403 219 I N 4.544 125.142 120.570 0.047 0.000 2.304 219 I HA 0.224 4.400 4.170 0.009 0.000 0.291 219 I C -0.123 176.016 176.117 0.037 0.000 1.018 219 I CA -0.500 60.831 61.300 0.051 0.000 1.260 219 I CB 0.652 38.675 38.000 0.038 0.000 1.390 219 I HN 0.391 nan 8.210 nan 0.000 0.475 220 I N 5.622 126.231 120.570 0.064 0.000 2.322 220 I HA 0.095 4.270 4.170 0.009 0.000 0.292 220 I C 0.862 177.006 176.117 0.045 0.000 1.060 220 I CA 0.078 61.412 61.300 0.057 0.000 1.309 220 I CB 0.930 38.992 38.000 0.102 0.000 1.415 220 I HN 0.556 nan 8.210 nan 0.000 0.492 221 S N 8.425 124.123 115.700 -0.004 0.000 2.572 221 S HA 0.204 4.679 4.470 0.009 0.000 0.279 221 S C -1.092 173.428 174.600 -0.133 0.000 1.341 221 S CA -1.035 57.127 58.200 -0.064 0.000 1.043 221 S CB 0.897 64.058 63.200 -0.065 0.000 0.887 221 S HN 0.490 nan 8.310 nan 0.000 0.516 222 P HA 0.042 nan 4.420 nan 0.000 0.216 222 P C -0.218 176.825 177.300 -0.428 0.000 1.154 222 P CA 0.519 63.274 63.100 -0.574 0.000 0.857 222 P CB -0.091 31.294 31.700 -0.524 0.000 0.787 223 N N 2.252 120.806 118.700 -0.244 0.000 2.549 223 N HA 0.120 4.865 4.740 0.009 0.000 0.267 223 N C -0.025 175.428 175.510 -0.094 0.000 1.182 223 N CA 0.536 53.497 53.050 -0.147 0.000 1.019 223 N CB -0.630 37.794 38.487 -0.106 0.000 1.380 223 N HN 0.371 nan 8.380 nan 0.000 0.505 224 K N -1.377 118.981 120.400 -0.070 0.000 8.506 224 K HA -0.066 4.259 4.320 0.009 0.000 1.002 224 K C -1.630 174.943 176.600 -0.046 0.000 1.135 224 K CA -0.671 55.592 56.287 -0.041 0.000 0.829 224 K CB -1.123 31.349 32.500 -0.048 0.000 1.229 224 K HN 0.073 nan 8.250 nan 0.000 0.492 225 T N 3.972 118.481 114.554 -0.074 0.000 2.870 225 T HA 0.308 4.663 4.350 0.009 0.000 0.300 225 T C -2.306 172.208 174.700 -0.309 0.000 0.989 225 T CA -0.662 61.313 62.100 -0.209 0.000 1.139 225 T CB 0.410 69.199 68.868 -0.133 0.000 0.920 225 T HN 0.381 nan 8.240 nan 0.000 0.537 226 P HA 0.188 nan 4.420 nan 0.000 0.271 226 P C 0.480 177.553 177.300 -0.378 0.000 1.216 226 P CA -0.348 62.460 63.100 -0.487 0.000 0.776 226 P CB 0.540 31.805 31.700 -0.726 0.000 0.881 227 D N 1.348 121.617 120.400 -0.218 0.000 2.350 227 D HA -0.049 4.596 4.640 0.009 0.000 0.216 227 D C 0.320 176.548 176.300 -0.121 0.000 0.968 227 D CA 0.393 54.309 54.000 -0.140 0.000 0.894 227 D CB -0.239 40.505 40.800 -0.093 0.000 0.909 227 D HN 0.104 nan 8.370 nan 0.000 0.520 228 L N 2.351 123.480 121.223 -0.157 0.000 2.628 228 L HA 0.017 4.363 4.340 0.009 0.000 0.292 228 L C -1.678 175.175 176.870 -0.030 0.000 1.250 228 L CA -0.270 54.511 54.840 -0.097 0.000 0.892 228 L CB -0.730 41.262 42.059 -0.113 0.000 1.138 228 L HN 0.067 nan 8.230 nan 0.000 0.502 229 P HA 0.074 nan 4.420 nan 0.000 0.275 229 P C 0.161 177.477 177.300 0.026 0.000 1.228 229 P CA -0.294 62.807 63.100 0.001 0.000 0.786 229 P CB 0.525 32.215 31.700 -0.017 0.000 0.927 230 N N -0.676 118.044 118.700 0.033 0.000 2.948 230 N HA -0.250 4.495 4.740 0.009 0.000 0.239 230 N C 0.493 176.022 175.510 0.032 0.000 0.954 230 N CA 0.082 53.142 53.050 0.016 0.000 0.941 230 N CB -1.143 37.334 38.487 -0.017 0.000 1.101 230 N HN 0.317 nan 8.380 nan 0.000 0.579 231 F N 1.436 121.341 119.950 -0.074 0.000 1.982 231 F HA -0.039 4.494 4.527 0.010 0.000 0.296 231 F C 2.419 178.206 175.800 -0.022 0.000 1.199 231 F CA 2.531 60.479 58.000 -0.086 0.000 1.174 231 F CB -0.949 37.970 39.000 -0.135 0.000 0.963 231 F HN 0.129 nan 8.300 nan 0.000 0.495 232 A N -0.210 122.763 122.820 0.254 0.000 1.997 232 A HA -0.452 3.874 4.320 0.009 0.000 0.226 232 A C 2.153 179.735 177.584 -0.005 0.000 1.327 232 A CA 2.668 54.808 52.037 0.172 0.000 0.693 232 A CB -1.584 17.522 19.000 0.177 0.000 0.832 232 A HN 0.729 nan 8.150 nan 0.000 0.497 233 E N -1.443 118.729 120.200 -0.046 0.000 2.047 233 E HA -0.146 4.210 4.350 0.009 0.000 0.191 233 E C 2.108 178.606 176.600 -0.169 0.000 0.987 233 E CA 1.693 58.041 56.400 -0.086 0.000 0.799 233 E CB -0.134 29.527 29.700 -0.066 0.000 0.752 233 E HN 0.710 nan 8.360 nan 0.000 0.449 234 T N 0.770 115.181 114.554 -0.238 0.000 2.668 234 T HA -0.166 4.190 4.350 0.009 0.000 0.262 234 T C 1.528 176.026 174.700 -0.337 0.000 1.045 234 T CA 1.160 63.075 62.100 -0.307 0.000 1.152 234 T CB -0.694 67.973 68.868 -0.335 0.000 0.864 234 T HN 0.199 nan 8.240 nan 0.000 0.419 235 F N 2.830 122.384 119.950 -0.661 0.000 2.087 235 F HA -0.176 4.357 4.527 0.009 0.000 0.299 235 F C 2.568 178.187 175.800 -0.301 0.000 1.100 235 F CA 1.039 58.704 58.000 -0.558 0.000 1.226 235 F CB -1.056 37.495 39.000 -0.749 0.000 0.983 235 F HN 0.179 nan 8.300 nan 0.000 0.479 236 A N 0.136 122.775 122.820 -0.302 0.000 1.940 236 A HA -0.209 4.116 4.320 0.009 0.000 0.219 236 A C 2.484 179.872 177.584 -0.327 0.000 1.176 236 A CA 1.737 53.584 52.037 -0.317 0.000 0.631 236 A CB -0.775 18.138 19.000 -0.145 0.000 0.814 236 A HN 0.459 nan 8.150 nan 0.000 0.446 237 R N -1.104 119.216 120.500 -0.300 0.000 2.062 237 R HA -0.134 4.212 4.340 0.009 0.000 0.229 237 R C 2.435 178.514 176.300 -0.370 0.000 1.128 237 R CA 1.650 57.577 56.100 -0.289 0.000 0.960 237 R CB -0.292 29.823 30.300 -0.308 0.000 0.855 237 R HN 0.565 nan 8.270 nan 0.000 0.432 238 Q N 0.368 119.902 119.800 -0.444 0.000 2.197 238 Q HA -0.086 4.260 4.340 0.009 0.000 0.207 238 Q C 1.464 177.098 176.000 -0.611 0.000 0.984 238 Q CA 2.151 57.710 55.803 -0.407 0.000 0.869 238 Q CB -0.081 28.517 28.738 -0.233 0.000 0.906 238 Q HN 0.171 nan 8.270 nan 0.000 0.426 239 S N -0.345 114.849 115.700 -0.842 0.000 2.558 239 S HA 0.062 4.538 4.470 0.009 0.000 0.217 239 S C 0.450 174.440 174.600 -1.017 0.000 0.975 239 S CA 0.314 57.630 58.200 -1.473 0.000 0.912 239 S CB -0.018 62.525 63.200 -1.095 0.000 0.776 239 S HN 0.519 nan 8.310 nan 0.000 0.526 240 S N 0.250 115.662 115.700 -0.479 0.000 2.545 240 S HA 0.183 4.659 4.470 0.009 0.000 0.275 240 S C 0.399 175.021 174.600 0.036 0.000 1.299 240 S CA -0.822 57.283 58.200 -0.158 0.000 1.048 240 S CB 0.569 63.742 63.200 -0.044 0.000 0.938 240 S HN 0.568 nan 8.310 nan 0.000 0.496 241 W N 3.345 124.641 121.300 -0.006 0.000 2.331 241 W HA -0.156 4.509 4.660 0.009 0.000 0.291 241 W C 1.560 178.186 176.519 0.179 0.000 1.214 241 W CA 1.826 59.273 57.345 0.171 0.000 1.228 241 W CB -0.198 29.313 29.460 0.086 0.000 1.135 241 W HN 0.874 nan 8.180 nan 0.000 0.537 242 E N -0.715 119.724 120.200 0.399 0.000 2.118 242 E HA -0.262 4.093 4.350 0.009 0.000 0.195 242 E C 1.856 178.519 176.600 0.105 0.000 0.992 242 E CA 2.012 58.580 56.400 0.281 0.000 0.804 242 E CB -1.058 28.810 29.700 0.279 0.000 0.741 242 E HN 0.570 nan 8.360 nan 0.000 0.458 243 W N 0.854 122.098 121.300 -0.094 0.000 2.560 243 W HA -0.028 4.636 4.660 0.008 0.000 0.303 243 W C 1.387 177.768 176.519 -0.231 0.000 1.151 243 W CA 0.651 57.909 57.345 -0.144 0.000 1.426 243 W CB -0.302 29.066 29.460 -0.152 0.000 1.135 243 W HN 0.029 nan 8.180 nan 0.000 0.522 244 N N 0.661 119.189 118.700 -0.286 0.000 2.043 244 N HA -0.207 4.538 4.740 0.009 0.000 0.193 244 N C 1.556 176.542 175.510 -0.874 0.000 1.037 244 N CA 2.399 55.123 53.050 -0.544 0.000 0.851 244 N CB -1.233 37.045 38.487 -0.348 0.000 1.027 244 N HN 0.180 nan 8.380 nan 0.000 0.422 245 F N 0.102 119.567 119.950 -0.809 0.000 2.383 245 F HA 0.278 4.810 4.527 0.008 0.000 0.287 245 F C 2.578 177.862 175.800 -0.859 0.000 1.069 245 F CA 0.398 57.747 58.000 -1.084 0.000 1.402 245 F CB -0.784 37.256 39.000 -1.601 0.000 1.116 245 F HN 0.020 nan 8.300 nan 0.000 0.549 246 G N -0.353 108.041 108.800 -0.678 0.000 2.440 246 G HA2 -0.207 3.758 3.960 0.009 0.000 0.218 246 G HA3 -0.207 3.758 3.960 0.009 0.000 0.218 246 G C 1.474 176.296 174.900 -0.130 0.000 1.154 246 G CA 0.472 45.389 45.100 -0.304 0.000 0.767 246 G HN 0.161 nan 8.290 nan 0.000 0.552 247 Q N 0.733 120.370 119.800 -0.272 0.000 2.576 247 Q HA 0.095 4.440 4.340 0.009 0.000 0.218 247 Q C 1.465 177.359 176.000 -0.176 0.000 0.983 247 Q CA 0.450 56.090 55.803 -0.272 0.000 0.920 247 Q CB -0.659 27.687 28.738 -0.653 0.000 0.973 247 Q HN 0.459 nan 8.270 nan 0.000 0.528 248 A N 2.876 125.643 122.820 -0.088 0.000 2.561 248 A HA 0.154 4.479 4.320 0.009 0.000 0.251 248 A C -2.017 175.651 177.584 0.139 0.000 1.062 248 A CA -0.820 51.257 52.037 0.068 0.000 0.761 248 A CB -0.248 18.970 19.000 0.363 0.000 0.986 248 A HN 0.021 nan 8.150 nan 0.000 0.510 249 P HA 0.232 nan 4.420 nan 0.000 0.268 249 P C 0.207 177.625 177.300 0.197 0.000 1.208 249 P CA 0.353 63.520 63.100 0.111 0.000 0.777 249 P CB 0.478 32.223 31.700 0.074 0.000 0.875 250 A N 2.897 125.788 122.820 0.119 0.000 2.598 250 A HA 0.325 4.651 4.320 0.009 0.000 0.239 250 A C 0.005 177.690 177.584 0.168 0.000 1.032 250 A CA 0.808 52.889 52.037 0.072 0.000 0.760 250 A CB -1.230 17.791 19.000 0.035 0.000 0.946 250 A HN 0.550 nan 8.150 nan 0.000 0.512 251 F N -0.140 119.811 119.950 0.003 0.000 2.686 251 F HA 0.761 5.293 4.527 0.009 0.000 0.311 251 F C -0.388 175.394 175.800 -0.030 0.000 1.128 251 F CA -0.790 57.206 58.000 -0.008 0.000 0.946 251 F CB 1.026 40.020 39.000 -0.010 0.000 1.336 251 F HN 0.344 nan 8.300 nan 0.000 0.457 252 S N 0.023 115.804 115.700 0.135 0.000 2.532 252 S HA 0.434 4.910 4.470 0.009 0.000 0.301 252 S C -1.751 172.933 174.600 0.141 0.000 1.083 252 S CA -0.617 57.572 58.200 -0.018 0.000 1.025 252 S CB 1.170 64.360 63.200 -0.017 0.000 1.056 252 S HN 0.877 nan 8.310 nan 0.000 0.494 253 H N 1.286 120.304 119.070 -0.088 0.000 2.547 253 H HA 0.598 5.160 4.556 0.009 0.000 0.342 253 H C -1.420 173.780 175.328 -0.213 0.000 1.048 253 H CA -0.961 55.084 56.048 -0.005 0.000 1.204 253 H CB 0.764 30.639 29.762 0.188 0.000 1.493 253 H HN 0.371 nan 8.280 nan 0.000 0.511 254 L N 7.582 128.949 121.223 0.242 0.000 2.265 254 L HA 0.363 4.709 4.340 0.009 0.000 0.289 254 L C -1.448 175.587 176.870 0.275 0.000 1.033 254 L CA -0.443 54.469 54.840 0.120 0.000 0.814 254 L CB 0.596 42.691 42.059 0.060 0.000 1.203 254 L HN 0.567 nan 8.230 nan 0.000 0.423 255 L N 2.600 123.870 121.223 0.078 0.000 2.341 255 L HA 0.901 5.246 4.340 0.009 0.000 0.267 255 L C -1.198 175.865 176.870 0.322 0.000 1.009 255 L CA -0.757 54.190 54.840 0.178 0.000 0.819 255 L CB 2.135 44.150 42.059 -0.073 0.000 1.323 255 L HN 0.617 nan 8.230 nan 0.000 0.425 256 D N 0.084 120.725 120.400 0.402 0.000 2.583 256 D HA 0.723 5.369 4.640 0.009 0.000 0.248 256 D C -1.214 175.038 176.300 -0.080 0.000 1.209 256 D CA -0.402 53.696 54.000 0.164 0.000 0.848 256 D CB 2.997 43.826 40.800 0.050 0.000 1.431 256 D HN 0.653 nan 8.370 nan 0.000 0.436 257 E N -0.499 119.406 120.200 -0.491 0.000 2.401 257 E HA 0.298 4.653 4.350 0.009 0.000 0.283 257 E C -1.727 174.397 176.600 -0.794 0.000 1.053 257 E CA -0.551 55.338 56.400 -0.851 0.000 0.842 257 E CB 1.332 29.896 29.700 -1.893 0.000 1.222 257 E HN 0.252 nan 8.360 nan 0.000 0.429 258 R N 2.964 123.023 120.500 -0.735 0.000 2.221 258 R HA 0.437 4.783 4.340 0.009 0.000 0.327 258 R C -0.778 174.982 176.300 -0.899 0.000 1.033 258 R CA -0.294 55.439 56.100 -0.612 0.000 0.887 258 R CB -0.218 29.851 30.300 -0.384 0.000 1.057 258 R HN 0.390 nan 8.270 nan 0.000 0.455 259 F N 0.068 119.578 119.950 -0.732 0.000 2.469 259 F HA 0.147 4.680 4.527 0.009 0.000 0.332 259 F C 1.910 177.268 175.800 -0.737 0.000 1.103 259 F CA -0.680 56.768 58.000 -0.920 0.000 0.979 259 F CB 1.722 39.584 39.000 -1.898 0.000 1.137 259 F HN 0.528 nan 8.300 nan 0.000 0.463 260 T N -1.560 112.854 114.554 -0.233 0.000 2.946 260 T HA -0.232 4.124 4.350 0.009 0.000 0.270 260 T C 1.259 175.980 174.700 0.036 0.000 1.129 260 T CA 1.458 63.523 62.100 -0.058 0.000 1.103 260 T CB -0.417 68.488 68.868 0.061 0.000 0.839 260 T HN 0.794 nan 8.240 nan 0.000 0.544 261 W N 1.290 122.637 121.300 0.079 0.000 3.114 261 W HA 0.582 5.247 4.660 0.009 0.000 0.279 261 W C 0.669 177.207 176.519 0.033 0.000 1.277 261 W CA -0.213 57.156 57.345 0.040 0.000 1.630 261 W CB -0.568 28.901 29.460 0.015 0.000 1.087 261 W HN 0.554 nan 8.180 nan 0.000 0.637 262 G N 0.004 108.677 108.800 -0.212 0.000 2.337 262 G HA2 0.330 4.295 3.960 0.009 0.000 0.298 262 G HA3 0.330 4.295 3.960 0.009 0.000 0.298 262 G C -1.185 173.539 174.900 -0.293 0.000 1.335 262 G CA -0.460 44.549 45.100 -0.152 0.000 0.875 262 G HN 0.249 nan 8.290 nan 0.000 0.579 263 G N -1.262 107.440 108.800 -0.163 0.000 2.348 263 G HA2 0.667 4.632 3.960 0.009 0.000 0.312 263 G HA3 0.667 4.632 3.960 0.009 0.000 0.312 263 G C -0.807 174.034 174.900 -0.100 0.000 1.126 263 G CA -0.371 44.629 45.100 -0.165 0.000 0.865 263 G HN 1.184 nan 8.290 nan 0.000 0.474 264 V N 2.205 122.049 119.914 -0.117 0.000 2.588 264 V HA 0.445 4.570 4.120 0.009 0.000 0.304 264 V C -0.405 175.695 176.094 0.009 0.000 1.042 264 V CA -0.717 61.566 62.300 -0.028 0.000 0.877 264 V CB 1.818 33.626 31.823 -0.026 0.000 0.996 264 V HN 0.857 nan 8.190 nan 0.000 0.425 265 E N 4.348 124.635 120.200 0.146 0.000 2.222 265 E HA 0.727 5.082 4.350 0.009 0.000 0.267 265 E C -1.495 175.272 176.600 0.280 0.000 0.884 265 E CA -0.613 55.920 56.400 0.220 0.000 0.764 265 E CB 2.676 32.507 29.700 0.218 0.000 1.169 265 E HN 0.487 nan 8.360 nan 0.000 0.413 266 L N 2.249 123.579 121.223 0.178 0.000 2.385 266 L HA 0.440 4.785 4.340 0.009 0.000 0.273 266 L C -0.795 175.986 176.870 -0.149 0.000 0.990 266 L CA -0.747 54.072 54.840 -0.034 0.000 0.821 266 L CB 1.714 43.611 42.059 -0.270 0.000 1.279 266 L HN 0.571 nan 8.230 nan 0.000 0.412 267 H N 2.788 121.796 119.070 -0.103 0.000 2.476 267 H HA 0.588 5.149 4.556 0.008 0.000 0.328 267 H C -1.467 173.867 175.328 0.010 0.000 1.073 267 H CA -0.466 55.569 56.048 -0.022 0.000 1.229 267 H CB 0.985 30.867 29.762 0.200 0.000 1.432 267 H HN 0.269 nan 8.280 nan 0.000 0.477 268 F N 2.877 122.834 119.950 0.011 0.000 2.493 268 F HA 0.228 4.760 4.527 0.008 0.000 0.329 268 F C -0.338 175.426 175.800 -0.059 0.000 1.126 268 F CA -1.270 56.734 58.000 0.008 0.000 0.937 268 F CB 1.473 40.419 39.000 -0.090 0.000 1.146 268 F HN 0.551 nan 8.300 nan 0.000 0.442 269 D N 2.871 123.400 120.400 0.216 0.000 2.280 269 D HA 0.460 5.105 4.640 0.009 0.000 0.243 269 D C -0.442 175.743 176.300 -0.191 0.000 1.129 269 D CA 0.134 54.144 54.000 0.017 0.000 0.848 269 D CB 1.915 42.759 40.800 0.073 0.000 1.107 269 D HN 0.103 nan 8.370 nan 0.000 0.471 270 V N 2.412 122.044 119.914 -0.470 0.000 2.628 270 V HA 0.507 4.632 4.120 0.009 0.000 0.306 270 V C -0.049 175.823 176.094 -0.371 0.000 1.045 270 V CA -0.714 61.229 62.300 -0.595 0.000 0.905 270 V CB 2.199 33.255 31.823 -1.278 0.000 0.997 270 V HN 0.438 nan 8.190 nan 0.000 0.436 271 E N 1.852 121.958 120.200 -0.156 0.000 2.311 271 E HA 0.448 4.804 4.350 0.009 0.000 0.281 271 E C -0.890 175.758 176.600 0.079 0.000 0.905 271 E CA -0.822 55.564 56.400 -0.024 0.000 0.778 271 E CB 1.334 31.030 29.700 -0.006 0.000 1.240 271 E HN 0.601 nan 8.360 nan 0.000 0.410 272 K N 2.196 122.660 120.400 0.108 0.000 3.078 272 K HA -0.300 4.025 4.320 0.009 0.000 0.261 272 K C 0.741 177.483 176.600 0.236 0.000 0.947 272 K CA 1.082 57.469 56.287 0.167 0.000 0.702 272 K CB -1.503 31.107 32.500 0.183 0.000 1.318 272 K HN 0.986 nan 8.250 nan 0.000 0.473 273 G N -1.186 107.739 108.800 0.207 0.000 2.267 273 G HA2 -0.342 3.623 3.960 0.009 0.000 0.257 273 G HA3 -0.342 3.623 3.960 0.009 0.000 0.257 273 G C -0.108 174.870 174.900 0.130 0.000 0.998 273 G CA 0.462 45.739 45.100 0.296 0.000 0.620 273 G HN 0.549 nan 8.290 nan 0.000 0.529 274 H N 0.076 119.231 119.070 0.142 0.000 2.458 274 H HA 0.444 5.005 4.556 0.009 0.000 0.330 274 H C 0.726 176.007 175.328 -0.078 0.000 1.111 274 H CA -0.604 55.472 56.048 0.047 0.000 1.245 274 H CB 1.148 30.932 29.762 0.037 0.000 1.456 274 H HN 0.181 nan 8.280 nan 0.000 0.488 275 I N 2.888 123.440 120.570 -0.030 0.000 2.578 275 I HA -0.127 4.048 4.170 0.009 0.000 0.286 275 I C 1.809 177.887 176.117 -0.065 0.000 1.126 275 I CA 0.254 61.459 61.300 -0.159 0.000 1.380 275 I CB 0.661 38.456 38.000 -0.341 0.000 1.408 275 I HN 0.687 nan 8.210 nan 0.000 0.532 276 T N 3.865 118.388 114.554 -0.052 0.000 3.043 276 T HA 0.007 4.362 4.350 0.009 0.000 0.263 276 T C 0.787 175.483 174.700 -0.007 0.000 1.094 276 T CA 0.179 62.267 62.100 -0.020 0.000 1.127 276 T CB 0.205 69.064 68.868 -0.016 0.000 0.905 276 T HN 0.650 nan 8.240 nan 0.000 0.490 277 R N 0.256 120.763 120.500 0.011 0.000 2.808 277 R HA 0.562 4.907 4.340 0.009 0.000 0.254 277 R C -2.412 173.974 176.300 0.143 0.000 1.145 277 R CA -0.138 55.992 56.100 0.049 0.000 1.066 277 R CB 1.065 31.389 30.300 0.040 0.000 1.268 277 R HN 0.246 nan 8.270 nan 0.000 0.447 278 A N 3.721 126.637 122.820 0.160 0.000 2.374 278 A HA 0.732 5.058 4.320 0.009 0.000 0.317 278 A C -1.040 176.638 177.584 0.155 0.000 1.094 278 A CA -0.651 51.581 52.037 0.325 0.000 0.765 278 A CB 1.863 21.134 19.000 0.452 0.000 1.268 278 A HN 0.715 nan 8.150 nan 0.000 0.438 279 Q N -0.171 119.698 119.800 0.116 0.000 2.413 279 Q HA 0.655 5.000 4.340 0.009 0.000 0.276 279 Q C -1.106 174.747 176.000 -0.245 0.000 1.099 279 Q CA -1.079 54.645 55.803 -0.133 0.000 0.814 279 Q CB 2.777 31.375 28.738 -0.233 0.000 1.379 279 Q HN 0.777 nan 8.270 nan 0.000 0.436 280 V N -1.317 118.325 119.914 -0.453 0.000 2.656 280 V HA 0.729 4.855 4.120 0.009 0.000 0.307 280 V C -1.167 174.536 176.094 -0.651 0.000 1.051 280 V CA -0.859 61.223 62.300 -0.363 0.000 0.893 280 V CB 0.973 32.723 31.823 -0.122 0.000 0.999 280 V HN 0.623 nan 8.190 nan 0.000 0.426 281 F N 1.878 121.851 119.950 0.039 0.000 2.507 281 F HA 0.830 5.362 4.527 0.008 0.000 0.328 281 F C 0.262 176.075 175.800 0.021 0.000 1.136 281 F CA -0.484 57.532 58.000 0.026 0.000 0.930 281 F CB 2.296 41.310 39.000 0.022 0.000 1.166 281 F HN 0.761 nan 8.300 nan 0.000 0.436 282 T N 0.287 114.936 114.554 0.158 0.000 2.889 282 T HA 0.288 4.643 4.350 0.009 0.000 0.315 282 T C -0.665 174.083 174.700 0.080 0.000 1.291 282 T CA -0.718 61.443 62.100 0.101 0.000 1.028 282 T CB 1.331 70.253 68.868 0.090 0.000 1.235 282 T HN 0.654 nan 8.240 nan 0.000 0.491 283 D N 1.489 121.923 120.400 0.058 0.000 2.368 283 D HA 0.213 4.858 4.640 0.009 0.000 0.218 283 D C 0.862 177.202 176.300 0.066 0.000 1.112 283 D CA -0.216 53.814 54.000 0.049 0.000 0.834 283 D CB 0.079 40.894 40.800 0.026 0.000 0.953 283 D HN 0.346 nan 8.370 nan 0.000 0.505 284 S N 0.157 115.918 115.700 0.101 0.000 2.563 284 S HA 0.042 4.517 4.470 0.009 0.000 0.284 284 S C 0.909 175.570 174.600 0.101 0.000 1.331 284 S CA -0.560 57.736 58.200 0.159 0.000 1.047 284 S CB 0.367 63.724 63.200 0.262 0.000 0.859 284 S HN 0.162 nan 8.310 nan 0.000 0.514 285 L N 3.310 124.592 121.223 0.097 0.000 2.599 285 L HA 0.364 4.709 4.340 0.009 0.000 0.230 285 L C 0.388 177.280 176.870 0.036 0.000 1.141 285 L CA 0.571 55.446 54.840 0.058 0.000 0.877 285 L CB -1.241 40.850 42.059 0.053 0.000 1.009 285 L HN 0.519 nan 8.230 nan 0.000 0.447 286 N N -0.673 118.046 118.700 0.031 0.000 2.750 286 N HA 0.223 4.968 4.740 0.009 0.000 0.253 286 N C -2.087 173.397 175.510 -0.044 0.000 1.408 286 N CA -0.751 52.289 53.050 -0.017 0.000 0.780 286 N CB 1.417 39.869 38.487 -0.059 0.000 1.191 286 N HN -0.127 nan 8.380 nan 0.000 0.511 287 P HA -0.031 nan 4.420 nan 0.000 0.220 287 P C 1.320 178.549 177.300 -0.118 0.000 1.152 287 P CA 0.458 63.529 63.100 -0.049 0.000 0.812 287 P CB 0.368 32.057 31.700 -0.020 0.000 0.792 288 A N 1.758 124.516 122.820 -0.103 0.000 1.883 288 A HA -0.234 4.091 4.320 0.009 0.000 0.226 288 A C 0.060 177.373 177.584 -0.451 0.000 1.512 288 A CA 3.315 55.276 52.037 -0.127 0.000 0.738 288 A CB -2.481 16.543 19.000 0.040 0.000 0.848 288 A HN 0.239 nan 8.150 nan 0.000 0.477 289 P HA -0.076 nan 4.420 nan 0.000 0.217 289 P C 1.625 178.579 177.300 -0.578 0.000 1.151 289 P CA 1.239 63.505 63.100 -1.390 0.000 0.828 289 P CB -0.190 30.807 31.700 -1.173 0.000 0.788 290 L N -0.138 120.881 121.223 -0.340 0.000 2.072 290 L HA -0.095 4.250 4.340 0.009 0.000 0.205 290 L C 2.670 179.469 176.870 -0.119 0.000 1.079 290 L CA 1.505 56.248 54.840 -0.162 0.000 0.752 290 L CB -0.959 41.056 42.059 -0.073 0.000 0.906 290 L HN -0.071 nan 8.230 nan 0.000 0.436 291 E N 0.075 120.198 120.200 -0.128 0.000 2.150 291 E HA -0.190 4.165 4.350 0.009 0.000 0.193 291 E C 2.244 178.801 176.600 -0.072 0.000 0.985 291 E CA 1.005 57.351 56.400 -0.090 0.000 0.814 291 E CB -0.137 29.520 29.700 -0.072 0.000 0.752 291 E HN 0.501 nan 8.360 nan 0.000 0.466 292 A N 0.990 123.747 122.820 -0.104 0.000 1.968 292 A HA -0.111 4.214 4.320 0.009 0.000 0.217 292 A C 2.101 179.669 177.584 -0.027 0.000 1.169 292 A CA 0.662 52.676 52.037 -0.039 0.000 0.638 292 A CB -0.310 18.690 19.000 -0.000 0.000 0.812 292 A HN 0.199 nan 8.150 nan 0.000 0.446 293 L N -0.093 121.092 121.223 -0.063 0.000 2.027 293 L HA -0.019 4.326 4.340 0.009 0.000 0.206 293 L C 2.676 179.555 176.870 0.014 0.000 1.074 293 L CA 2.134 56.963 54.840 -0.018 0.000 0.745 293 L CB -0.872 41.175 42.059 -0.019 0.000 0.898 293 L HN 0.328 nan 8.230 nan 0.000 0.433 294 A N -0.526 122.303 122.820 0.015 0.000 1.948 294 A HA -0.152 4.173 4.320 0.009 0.000 0.220 294 A C 2.304 179.904 177.584 0.026 0.000 1.177 294 A CA 1.838 53.901 52.037 0.042 0.000 0.636 294 A CB -1.598 17.404 19.000 0.003 0.000 0.815 294 A HN 0.558 nan 8.150 nan 0.000 0.449 295 G N -0.531 108.272 108.800 0.006 0.000 2.434 295 G HA2 -0.191 3.775 3.960 0.009 0.000 0.214 295 G HA3 -0.191 3.775 3.960 0.009 0.000 0.214 295 G C 1.665 176.568 174.900 0.006 0.000 1.202 295 G CA 0.746 45.849 45.100 0.005 0.000 0.788 295 G HN 0.583 nan 8.290 nan 0.000 0.539 296 R N -0.169 120.337 120.500 0.010 0.000 2.241 296 R HA 0.162 4.508 4.340 0.009 0.000 0.224 296 R C 2.102 178.398 176.300 -0.006 0.000 1.101 296 R CA 0.221 56.325 56.100 0.007 0.000 0.995 296 R CB -0.314 29.997 30.300 0.019 0.000 0.870 296 R HN 0.286 nan 8.270 nan 0.000 0.463 297 L N 1.217 122.436 121.223 -0.007 0.000 2.627 297 L HA 0.029 4.375 4.340 0.009 0.000 0.233 297 L C 0.729 177.562 176.870 -0.063 0.000 1.144 297 L CA 0.020 54.837 54.840 -0.037 0.000 0.892 297 L CB -0.031 42.016 42.059 -0.020 0.000 1.039 297 L HN 0.258 nan 8.230 nan 0.000 0.442 298 Q N -0.638 119.142 119.800 -0.034 0.000 2.373 298 Q HA 0.211 4.556 4.340 0.009 0.000 0.255 298 Q C 1.175 177.157 176.000 -0.031 0.000 0.980 298 Q CA 0.815 56.598 55.803 -0.034 0.000 0.882 298 Q CB 0.937 29.663 28.738 -0.019 0.000 1.249 298 Q HN 0.362 nan 8.270 nan 0.000 0.438 299 G N 2.103 110.889 108.800 -0.024 0.000 2.220 299 G HA2 -0.373 3.593 3.960 0.009 0.000 0.269 299 G HA3 -0.373 3.593 3.960 0.009 0.000 0.269 299 G C 0.424 175.374 174.900 0.083 0.000 0.977 299 G CA 0.203 45.295 45.100 -0.014 0.000 0.634 299 G HN 0.870 nan 8.290 nan 0.000 0.539 300 C N 0.392 119.711 119.300 0.032 0.000 2.741 300 C HA 0.525 4.991 4.460 0.009 0.000 0.403 300 C C 1.229 176.265 174.990 0.076 0.000 1.282 300 C CA -0.322 58.711 59.018 0.024 0.000 2.053 300 C CB -0.045 27.643 27.740 -0.087 0.000 2.731 300 C HN 0.730 nan 8.230 nan 0.000 0.680 301 L N 5.435 126.645 121.223 -0.023 0.000 2.281 301 L HA 0.261 4.607 4.340 0.009 0.000 0.285 301 L C -0.226 176.553 176.870 -0.152 0.000 1.074 301 L CA -0.058 54.660 54.840 -0.203 0.000 0.817 301 L CB 0.259 42.112 42.059 -0.343 0.000 1.168 301 L HN 0.753 nan 8.230 nan 0.000 0.434 302 Y N 6.541 126.734 120.300 -0.179 0.000 2.601 302 Y HA 0.196 4.753 4.550 0.011 0.000 0.349 302 Y C 0.234 176.101 175.900 -0.055 0.000 1.274 302 Y CA 0.572 58.587 58.100 -0.141 0.000 1.863 302 Y CB -0.597 37.799 38.460 -0.105 0.000 1.629 302 Y HN 0.642 nan 8.280 nan 0.000 0.439 303 R N 2.090 122.391 120.500 -0.331 0.000 2.687 303 R HA 0.518 4.863 4.340 0.009 0.000 0.265 303 R C 0.433 176.559 176.300 -0.289 0.000 1.048 303 R CA 0.030 55.934 56.100 -0.327 0.000 0.884 303 R CB 0.639 30.681 30.300 -0.430 0.000 1.258 303 R HN 0.361 nan 8.270 nan 0.000 0.469 304 A N 1.448 124.127 122.820 -0.234 0.000 1.883 304 A HA -0.251 4.074 4.320 0.009 0.000 0.217 304 A C 1.342 178.836 177.584 -0.150 0.000 1.186 304 A CA 2.313 54.244 52.037 -0.177 0.000 0.624 304 A CB -0.701 18.223 19.000 -0.126 0.000 0.822 304 A HN 0.893 nan 8.150 nan 0.000 0.444 305 D N -0.352 119.954 120.400 -0.158 0.000 2.092 305 D HA -0.214 4.431 4.640 0.009 0.000 0.193 305 D C 1.725 177.949 176.300 -0.127 0.000 0.994 305 D CA 1.768 55.691 54.000 -0.130 0.000 0.828 305 D CB -0.670 40.047 40.800 -0.138 0.000 0.963 305 D HN 0.300 nan 8.370 nan 0.000 0.450 306 M N 0.195 119.697 119.600 -0.164 0.000 2.086 306 M HA 0.024 4.509 4.480 0.009 0.000 0.261 306 M C 2.625 178.855 176.300 -0.115 0.000 1.067 306 M CA 0.860 56.076 55.300 -0.139 0.000 1.116 306 M CB -1.167 31.332 32.600 -0.169 0.000 1.348 306 M HN 0.101 nan 8.290 nan 0.000 0.407 307 L N -0.255 120.886 121.223 -0.137 0.000 2.079 307 L HA -0.260 4.085 4.340 0.009 0.000 0.210 307 L C 2.581 179.411 176.870 -0.068 0.000 1.081 307 L CA 1.333 56.107 54.840 -0.110 0.000 0.752 307 L CB -0.614 41.363 42.059 -0.137 0.000 0.896 307 L HN 0.439 nan 8.230 nan 0.000 0.433 308 Q N -0.913 118.845 119.800 -0.069 0.000 2.230 308 Q HA -0.173 4.172 4.340 0.009 0.000 0.202 308 Q C 2.183 178.164 176.000 -0.032 0.000 0.963 308 Q CA 0.837 56.616 55.803 -0.039 0.000 0.866 308 Q CB 0.035 28.751 28.738 -0.037 0.000 0.931 308 Q HN 0.597 nan 8.270 nan 0.000 0.452 309 Q N 0.521 120.294 119.800 -0.046 0.000 1.990 309 Q HA -0.154 4.191 4.340 0.009 0.000 0.200 309 Q C 1.897 177.882 176.000 -0.025 0.000 0.980 309 Q CA 0.857 56.638 55.803 -0.036 0.000 0.832 309 Q CB 0.076 28.786 28.738 -0.047 0.000 0.897 309 Q HN 0.316 nan 8.270 nan 0.000 0.427 310 E N 0.156 120.338 120.200 -0.030 0.000 2.209 310 E HA -0.185 4.171 4.350 0.009 0.000 0.196 310 E C 2.011 178.609 176.600 -0.003 0.000 0.993 310 E CA 0.710 57.100 56.400 -0.017 0.000 0.819 310 E CB -0.221 29.463 29.700 -0.026 0.000 0.745 310 E HN 0.383 nan 8.360 nan 0.000 0.477 311 C N 0.450 119.748 119.300 -0.004 0.000 2.508 311 C HA -0.063 4.402 4.460 0.009 0.000 0.280 311 C C 2.645 177.640 174.990 0.008 0.000 1.262 311 C CA 0.492 59.513 59.018 0.005 0.000 1.706 311 C CB -0.737 27.009 27.740 0.010 0.000 2.078 311 C HN 0.427 nan 8.230 nan 0.000 0.480 312 E N 0.906 121.108 120.200 0.003 0.000 2.130 312 E HA -0.160 4.195 4.350 0.009 0.000 0.196 312 E C 2.055 178.661 176.600 0.010 0.000 0.998 312 E CA 1.474 57.877 56.400 0.005 0.000 0.806 312 E CB -0.244 29.455 29.700 -0.001 0.000 0.738 312 E HN 0.631 nan 8.360 nan 0.000 0.459 313 A N -0.061 122.764 122.820 0.008 0.000 2.209 313 A HA -0.041 4.284 4.320 0.009 0.000 0.212 313 A C 1.919 179.524 177.584 0.035 0.000 1.158 313 A CA 0.552 52.597 52.037 0.013 0.000 0.742 313 A CB -0.230 18.773 19.000 0.005 0.000 0.790 313 A HN 0.282 nan 8.150 nan 0.000 0.472 314 L N -1.191 120.061 121.223 0.049 0.000 2.316 314 L HA 0.118 4.463 4.340 0.009 0.000 0.207 314 L C 2.147 179.099 176.870 0.137 0.000 1.070 314 L CA 0.438 55.341 54.840 0.105 0.000 0.820 314 L CB -0.140 41.959 42.059 0.067 0.000 0.992 314 L HN 0.371 nan 8.230 nan 0.000 0.466 315 L N -0.450 120.815 121.223 0.070 0.000 2.043 315 L HA -0.252 4.093 4.340 0.009 0.000 0.212 315 L C 2.326 179.222 176.870 0.044 0.000 1.075 315 L CA 1.099 55.972 54.840 0.055 0.000 0.752 315 L CB -0.646 41.424 42.059 0.018 0.000 0.891 315 L HN 0.131 nan 8.230 nan 0.000 0.432 316 V N -0.881 119.048 119.914 0.025 0.000 3.026 316 V HA -0.222 3.903 4.120 0.009 0.000 0.265 316 V C 1.456 177.527 176.094 -0.038 0.000 1.121 316 V CA 1.477 63.773 62.300 -0.007 0.000 1.142 316 V CB -0.595 31.222 31.823 -0.009 0.000 0.730 316 V HN 0.461 nan 8.190 nan 0.000 0.503 317 D N -1.400 118.987 120.400 -0.022 0.000 2.454 317 D HA 0.173 4.819 4.640 0.009 0.000 0.219 317 D C 0.290 176.322 176.300 -0.448 0.000 1.081 317 D CA 0.405 54.290 54.000 -0.191 0.000 0.867 317 D CB 0.649 41.380 40.800 -0.115 0.000 1.054 317 D HN 0.515 nan 8.370 nan 0.000 0.500 318 F N 1.303 121.225 119.950 -0.047 0.000 2.584 318 F HA 0.254 4.787 4.527 0.009 0.000 0.328 318 F C -1.737 174.022 175.800 -0.068 0.000 1.407 318 F CA -1.508 56.457 58.000 -0.059 0.000 1.145 318 F CB 1.817 40.775 39.000 -0.069 0.000 1.440 318 F HN -0.194 nan 8.300 nan 0.000 0.580 319 P HA -0.156 nan 4.420 nan 0.000 0.221 319 P C 0.985 178.284 177.300 -0.001 0.000 1.150 319 P CA 1.358 64.462 63.100 0.006 0.000 0.800 319 P CB 0.339 32.026 31.700 -0.021 0.000 0.787 320 E N -0.393 119.812 120.200 0.008 0.000 2.396 320 E HA -0.160 4.195 4.350 0.009 0.000 0.200 320 E C 0.558 177.136 176.600 -0.037 0.000 1.023 320 E CA 0.805 57.200 56.400 -0.008 0.000 0.857 320 E CB -0.196 29.508 29.700 0.006 0.000 0.775 320 E HN 0.380 nan 8.360 nan 0.000 0.525 321 Q N -0.589 119.185 119.800 -0.043 0.000 2.158 321 Q HA 0.087 4.432 4.340 0.009 0.000 0.306 321 Q C 0.523 176.436 176.000 -0.144 0.000 0.878 321 Q CA -0.093 55.625 55.803 -0.141 0.000 1.136 321 Q CB 0.913 29.525 28.738 -0.211 0.000 1.253 321 Q HN 0.142 nan 8.270 nan 0.000 0.441 322 E N 0.961 121.112 120.200 -0.082 0.000 2.085 322 E HA -0.297 4.058 4.350 0.009 0.000 0.194 322 E C 1.611 178.161 176.600 -0.085 0.000 0.994 322 E CA 1.420 57.783 56.400 -0.063 0.000 0.801 322 E CB 0.345 30.026 29.700 -0.033 0.000 0.743 322 E HN 0.132 nan 8.360 nan 0.000 0.453 323 K N 1.144 121.484 120.400 -0.099 0.000 1.991 323 K HA -0.226 4.099 4.320 0.009 0.000 0.212 323 K C 1.774 178.291 176.600 -0.138 0.000 1.049 323 K CA 2.231 58.467 56.287 -0.085 0.000 0.932 323 K CB -0.300 32.156 32.500 -0.074 0.000 0.717 323 K HN 0.073 nan 8.250 nan 0.000 0.441 324 E N 0.352 120.343 120.200 -0.347 0.000 2.012 324 E HA -0.123 4.233 4.350 0.009 0.000 0.197 324 E C 1.919 178.304 176.600 -0.358 0.000 1.007 324 E CA 1.635 57.648 56.400 -0.646 0.000 0.816 324 E CB -0.427 28.380 29.700 -1.488 0.000 0.762 324 E HN 0.181 nan 8.360 nan 0.000 0.451 325 L N 0.655 121.685 121.223 -0.322 0.000 2.450 325 L HA -0.169 4.176 4.340 0.009 0.000 0.225 325 L C 2.148 178.993 176.870 -0.041 0.000 1.145 325 L CA 1.259 56.002 54.840 -0.161 0.000 0.801 325 L CB -0.435 41.547 42.059 -0.129 0.000 0.924 325 L HN -0.026 nan 8.230 nan 0.000 0.447 326 R N -0.261 120.224 120.500 -0.025 0.000 2.062 326 R HA -0.061 4.284 4.340 0.009 0.000 0.226 326 R C 2.229 178.601 176.300 0.120 0.000 1.125 326 R CA 1.079 57.203 56.100 0.041 0.000 0.966 326 R CB -0.074 30.247 30.300 0.034 0.000 0.861 326 R HN 0.397 nan 8.270 nan 0.000 0.433 327 E N -0.015 120.292 120.200 0.177 0.000 2.072 327 E HA -0.205 4.150 4.350 0.009 0.000 0.191 327 E C 1.796 178.648 176.600 0.419 0.000 0.985 327 E CA 1.115 57.727 56.400 0.353 0.000 0.801 327 E CB -0.167 29.856 29.700 0.539 0.000 0.750 327 E HN 0.094 nan 8.360 nan 0.000 0.452 328 L N 1.046 122.392 121.223 0.205 0.000 1.951 328 L HA -0.288 4.057 4.340 0.009 0.000 0.222 328 L C 2.469 179.553 176.870 0.357 0.000 1.078 328 L CA 2.254 57.236 54.840 0.238 0.000 0.778 328 L CB -0.984 41.126 42.059 0.085 0.000 0.893 328 L HN 0.040 nan 8.230 nan 0.000 0.436 329 S N -1.104 114.706 115.700 0.184 0.000 2.380 329 S HA -0.281 4.195 4.470 0.009 0.000 0.229 329 S C 2.102 176.781 174.600 0.130 0.000 1.043 329 S CA 1.656 59.927 58.200 0.117 0.000 1.038 329 S CB -0.635 62.603 63.200 0.062 0.000 0.872 329 S HN 0.671 nan 8.310 nan 0.000 0.456 330 A N 0.502 123.437 122.820 0.191 0.000 1.865 330 A HA -0.161 4.164 4.320 0.009 0.000 0.217 330 A C 1.935 179.658 177.584 0.231 0.000 1.191 330 A CA 1.860 54.011 52.037 0.190 0.000 0.623 330 A CB -1.543 17.588 19.000 0.218 0.000 0.826 330 A HN 0.925 nan 8.150 nan 0.000 0.444 331 W N -0.037 121.382 121.300 0.199 0.000 2.381 331 W HA -0.153 4.512 4.660 0.009 0.000 0.301 331 W C 2.163 178.763 176.519 0.135 0.000 1.205 331 W CA 1.834 59.292 57.345 0.187 0.000 1.285 331 W CB -0.322 29.342 29.460 0.340 0.000 1.133 331 W HN 0.347 nan 8.180 nan 0.000 0.521 332 M N 0.837 120.266 119.600 -0.286 0.000 2.159 332 M HA -0.129 4.356 4.480 0.009 0.000 0.263 332 M C 2.175 178.222 176.300 -0.423 0.000 1.063 332 M CA 2.350 57.238 55.300 -0.686 0.000 1.110 332 M CB -0.415 32.030 32.600 -0.258 0.000 1.374 332 M HN 0.140 nan 8.290 nan 0.000 0.411 333 A N -0.150 122.546 122.820 -0.207 0.000 1.902 333 A HA -0.033 4.293 4.320 0.009 0.000 0.217 333 A C 2.234 179.726 177.584 -0.153 0.000 1.181 333 A CA 1.770 53.714 52.037 -0.154 0.000 0.623 333 A CB -1.496 17.460 19.000 -0.074 0.000 0.818 333 A HN 0.621 nan 8.150 nan 0.000 0.443 334 G N -0.825 107.896 108.800 -0.132 0.000 2.408 334 G HA2 0.127 4.093 3.960 0.009 0.000 0.215 334 G HA3 0.127 4.093 3.960 0.009 0.000 0.215 334 G C 1.686 176.519 174.900 -0.112 0.000 1.156 334 G CA 1.115 46.169 45.100 -0.077 0.000 0.793 334 G HN 0.757 nan 8.290 nan 0.000 0.535 335 A N 0.607 123.265 122.820 -0.269 0.000 1.978 335 A HA 0.024 4.349 4.320 0.009 0.000 0.220 335 A C 2.445 179.966 177.584 -0.106 0.000 1.170 335 A CA 2.314 54.199 52.037 -0.253 0.000 0.636 335 A CB -0.528 18.083 19.000 -0.648 0.000 0.810 335 A HN 0.981 nan 8.150 nan 0.000 0.448 336 V N -3.380 116.418 119.914 -0.194 0.000 3.621 336 V HA 0.296 4.422 4.120 0.009 0.000 0.285 336 V C 0.908 176.933 176.094 -0.115 0.000 1.346 336 V CA 0.059 62.230 62.300 -0.216 0.000 1.104 336 V CB -0.826 30.636 31.823 -0.602 0.000 0.913 336 V HN 0.433 nan 8.190 nan 0.000 0.432 337 R N 0.000 120.492 120.500 -0.014 0.000 2.786 337 R HA 0.000 4.345 4.340 0.009 0.000 0.208 337 R CA 0.000 56.151 56.100 0.086 0.000 0.921 337 R CB 0.000 30.324 30.300 0.041 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535