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 1q23_1_K DATA FIRST_RESID 3 DATA SEQUENCE KKITGYTTVD ISQWHRKEHF EAFQSVAQCT YNQTVQLDIT AFLKTVKKNK DATA SEQUENCE HKFYPAFIHI LARLMNAHPE FRMAMKDGEL VIWDSVHPCY TVFHEQTETF DATA SEQUENCE SSLWSEYHDD FRQFLHIYSQ DVACYGENLA YFPKGFIENM FFVSANPWVS DATA SEQUENCE FTSFDLNVAN MDNFFAPVFT MGKYYTQGDK VLMPLAIQVH HAVCDGFHVG DATA SEQUENCE RMLNELQQYC DEW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.654 176.600 0.089 0.000 0.988 3 K CA 0.000 56.341 56.287 0.090 0.000 0.838 3 K CB 0.000 32.544 32.500 0.073 0.000 1.064 4 K N 3.790 124.253 120.400 0.105 0.000 2.219 4 K HA 0.253 4.572 4.320 -0.000 0.000 0.280 4 K C -0.302 176.358 176.600 0.099 0.000 1.104 4 K CA -0.444 55.908 56.287 0.108 0.000 0.925 4 K CB 0.162 32.747 32.500 0.142 0.000 1.261 4 K HN 0.273 nan 8.250 nan 0.000 0.445 5 I N 3.447 124.067 120.570 0.082 0.000 2.337 5 I HA 0.076 4.245 4.170 -0.000 0.000 0.291 5 I C 0.876 177.048 176.117 0.093 0.000 1.046 5 I CA -0.332 61.009 61.300 0.069 0.000 1.324 5 I CB 0.569 38.598 38.000 0.047 0.000 1.409 5 I HN 0.537 nan 8.210 nan 0.000 0.494 6 T N 5.158 119.777 114.554 0.108 0.000 2.937 6 T HA 0.361 4.711 4.350 -0.000 0.000 0.316 6 T C 0.659 175.469 174.700 0.183 0.000 1.079 6 T CA 0.166 62.350 62.100 0.140 0.000 1.131 6 T CB 0.189 69.124 68.868 0.111 0.000 1.000 6 T HN 0.861 nan 8.240 nan 0.000 0.549 7 G N 1.987 110.888 108.800 0.169 0.000 2.568 7 G HA2 0.686 4.646 3.960 -0.000 0.000 0.293 7 G HA3 0.686 4.646 3.960 -0.000 0.000 0.293 7 G C -1.426 173.665 174.900 0.318 0.000 1.347 7 G CA -0.713 44.460 45.100 0.122 0.000 1.039 7 G HN 0.925 nan 8.290 nan 0.000 0.523 8 Y N -3.080 117.299 120.300 0.130 0.000 2.573 8 Y HA 0.638 5.188 4.550 -0.000 0.000 0.328 8 Y C -0.512 175.379 175.900 -0.015 0.000 1.170 8 Y CA -1.166 56.979 58.100 0.076 0.000 1.078 8 Y CB 0.985 39.498 38.460 0.088 0.000 1.341 8 Y HN 0.722 nan 8.280 nan 0.000 0.459 9 T N 0.751 115.360 114.554 0.093 0.000 2.925 9 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 9 T C -0.618 174.083 174.700 0.002 0.000 1.021 9 T CA -0.316 61.787 62.100 0.004 0.000 1.042 9 T CB 1.428 70.266 68.868 -0.050 0.000 1.037 9 T HN 0.868 nan 8.240 nan 0.000 0.481 10 T N 3.277 117.815 114.554 -0.026 0.000 2.817 10 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 10 T C -0.147 174.458 174.700 -0.158 0.000 0.964 10 T CA -0.442 61.616 62.100 -0.071 0.000 1.085 10 T CB 0.366 69.218 68.868 -0.027 0.000 0.921 10 T HN 0.553 nan 8.240 nan 0.000 0.502 11 V N 4.966 124.726 119.914 -0.257 0.000 2.572 11 V HA 0.093 4.213 4.120 -0.000 0.000 0.291 11 V C 0.896 176.839 176.094 -0.252 0.000 1.039 11 V CA -0.450 61.632 62.300 -0.364 0.000 1.055 11 V CB 0.939 32.366 31.823 -0.660 0.000 0.969 11 V HN 0.797 nan 8.190 nan 0.000 0.482 12 D N 4.351 124.626 120.400 -0.209 0.000 2.455 12 D HA 0.186 4.825 4.640 -0.000 0.000 0.234 12 D C 1.188 177.459 176.300 -0.048 0.000 1.224 12 D CA 0.193 54.131 54.000 -0.103 0.000 0.999 12 D CB 0.516 41.279 40.800 -0.061 0.000 1.072 12 D HN 0.501 nan 8.370 nan 0.000 0.514 13 I N 1.018 121.581 120.570 -0.013 0.000 2.208 13 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 13 I C 2.268 178.487 176.117 0.170 0.000 1.097 13 I CA 0.699 62.080 61.300 0.134 0.000 1.363 13 I CB -0.039 38.035 38.000 0.123 0.000 1.051 13 I HN 0.225 nan 8.210 nan 0.000 0.413 14 S N 0.285 116.037 115.700 0.086 0.000 2.387 14 S HA -0.237 4.232 4.470 -0.000 0.000 0.230 14 S C 1.511 176.140 174.600 0.049 0.000 1.035 14 S CA 1.469 59.704 58.200 0.059 0.000 1.014 14 S CB -0.233 62.985 63.200 0.029 0.000 0.836 14 S HN 0.600 nan 8.310 nan 0.000 0.466 15 Q N -1.424 118.416 119.800 0.066 0.000 2.159 15 Q HA 0.136 4.476 4.340 -0.000 0.000 0.217 15 Q C -0.310 175.765 176.000 0.124 0.000 0.818 15 Q CA -0.426 55.396 55.803 0.031 0.000 1.008 15 Q CB 0.165 28.911 28.738 0.014 0.000 1.148 15 Q HN 0.438 nan 8.270 nan 0.000 0.491 16 W N 2.306 123.594 121.300 -0.021 0.000 2.181 16 W HA 0.055 4.715 4.660 -0.000 0.000 0.335 16 W C 0.357 176.931 176.519 0.093 0.000 1.310 16 W CA 0.050 57.436 57.345 0.069 0.000 1.226 16 W CB 0.595 30.044 29.460 -0.018 0.000 1.155 16 W HN 0.206 nan 8.180 nan 0.000 0.565 17 H N 3.172 122.338 119.070 0.161 0.000 2.556 17 H HA 0.126 4.682 4.556 -0.000 0.000 0.268 17 H C 1.361 176.563 175.328 -0.209 0.000 0.996 17 H CA 0.965 56.999 56.048 -0.024 0.000 1.157 17 H CB 0.108 29.876 29.762 0.010 0.000 1.355 17 H HN 0.248 nan 8.280 nan 0.000 0.597 18 R N 0.338 120.496 120.500 -0.571 0.000 2.586 18 R HA 0.085 4.425 4.340 -0.000 0.000 0.336 18 R C 1.562 177.464 176.300 -0.663 0.000 1.060 18 R CA -0.182 55.484 56.100 -0.724 0.000 1.079 18 R CB 0.490 30.058 30.300 -1.220 0.000 1.317 18 R HN 0.076 nan 8.270 nan 0.000 0.568 19 K N 1.937 122.131 120.400 -0.343 0.000 2.015 19 K HA -0.223 4.097 4.320 -0.000 0.000 0.216 19 K C 1.338 177.911 176.600 -0.045 0.000 1.052 19 K CA 1.733 57.968 56.287 -0.087 0.000 0.937 19 K CB 0.178 32.686 32.500 0.014 0.000 0.719 19 K HN 0.253 nan 8.250 nan 0.000 0.446 20 E N -0.750 119.398 120.200 -0.086 0.000 2.077 20 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 20 E C 2.063 178.485 176.600 -0.297 0.000 0.989 20 E CA 1.456 57.735 56.400 -0.202 0.000 0.800 20 E CB -0.126 29.379 29.700 -0.325 0.000 0.746 20 E HN 0.477 nan 8.360 nan 0.000 0.452 21 H N -0.702 118.194 119.070 -0.290 0.000 2.353 21 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 21 H C 1.687 176.784 175.328 -0.385 0.000 1.090 21 H CA 1.520 57.298 56.048 -0.450 0.000 1.327 21 H CB -0.362 29.290 29.762 -0.183 0.000 1.383 21 H HN 0.172 nan 8.280 nan 0.000 0.508 22 F N 1.389 121.236 119.950 -0.172 0.000 2.171 22 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 22 F C 2.162 177.952 175.800 -0.017 0.000 1.090 22 F CA 1.372 59.327 58.000 -0.074 0.000 1.293 22 F CB 0.139 39.039 39.000 -0.167 0.000 1.013 22 F HN 0.103 nan 8.300 nan 0.000 0.486 23 E N -0.205 119.944 120.200 -0.084 0.000 2.158 23 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 23 E C 2.275 178.747 176.600 -0.214 0.000 0.982 23 E CA 0.721 57.038 56.400 -0.139 0.000 0.823 23 E CB -0.185 29.490 29.700 -0.041 0.000 0.766 23 E HN 0.480 nan 8.360 nan 0.000 0.468 24 A N 0.449 123.074 122.820 -0.325 0.000 1.858 24 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 24 A C 1.787 179.208 177.584 -0.270 0.000 1.190 24 A CA 1.093 52.891 52.037 -0.398 0.000 0.617 24 A CB -0.823 17.758 19.000 -0.698 0.000 0.827 24 A HN 0.296 nan 8.150 nan 0.000 0.443 25 F N -0.708 119.177 119.950 -0.108 0.000 2.748 25 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 25 F C 2.443 178.241 175.800 -0.003 0.000 1.154 25 F CA 0.306 58.281 58.000 -0.042 0.000 1.446 25 F CB 0.226 39.229 39.000 0.005 0.000 1.112 25 F HN 0.217 nan 8.300 nan 0.000 0.584 26 Q N -0.319 119.459 119.800 -0.036 0.000 2.384 26 Q HA 0.027 4.367 4.340 -0.000 0.000 0.207 26 Q C 1.673 177.664 176.000 -0.015 0.000 0.904 26 Q CA 0.940 56.694 55.803 -0.082 0.000 0.933 26 Q CB 0.539 29.037 28.738 -0.400 0.000 1.077 26 Q HN 0.471 nan 8.270 nan 0.000 0.522 27 S N -1.291 114.395 115.700 -0.022 0.000 3.600 27 S HA 0.021 4.491 4.470 -0.000 0.000 0.179 27 S C 1.764 176.368 174.600 0.007 0.000 0.816 27 S CA 0.507 58.702 58.200 -0.008 0.000 0.916 27 S CB -0.735 62.445 63.200 -0.033 0.000 1.164 27 S HN 0.015 nan 8.310 nan 0.000 0.709 28 V N 1.077 120.979 119.914 -0.020 0.000 2.346 28 V HA 0.442 4.562 4.120 -0.000 0.000 0.244 28 V C 2.403 178.510 176.094 0.023 0.000 1.037 28 V CA 1.218 63.512 62.300 -0.009 0.000 1.029 28 V CB -1.522 30.281 31.823 -0.033 0.000 0.663 28 V HN 0.704 nan 8.190 nan 0.000 0.454 29 A N -0.599 122.242 122.820 0.035 0.000 2.327 29 A HA 0.167 4.487 4.320 -0.000 0.000 0.228 29 A C 1.167 178.903 177.584 0.253 0.000 1.275 29 A CA -0.185 51.932 52.037 0.135 0.000 0.875 29 A CB -0.697 18.368 19.000 0.108 0.000 0.925 29 A HN 0.609 nan 8.150 nan 0.000 0.493 30 Q N 0.836 120.739 119.800 0.171 0.000 2.262 30 Q HA 0.229 4.569 4.340 -0.000 0.000 0.298 30 Q C -0.368 175.676 176.000 0.074 0.000 1.083 30 Q CA 0.657 56.558 55.803 0.164 0.000 0.962 30 Q CB 0.057 28.872 28.738 0.127 0.000 1.104 30 Q HN 0.790 nan 8.270 nan 0.000 0.376 31 C N 0.650 119.945 119.300 -0.010 0.000 3.311 31 C HA 0.765 5.225 4.460 -0.000 0.000 0.325 31 C C -0.353 174.535 174.990 -0.171 0.000 1.352 31 C CA -0.936 58.050 59.018 -0.053 0.000 1.308 31 C CB 1.814 29.588 27.740 0.057 0.000 1.619 31 C HN 0.686 nan 8.230 nan 0.000 0.469 32 T N 0.973 115.482 114.554 -0.075 0.000 2.924 32 T HA 0.903 5.253 4.350 -0.000 0.000 0.291 32 T C -1.452 173.297 174.700 0.082 0.000 1.045 32 T CA -0.208 61.843 62.100 -0.082 0.000 1.015 32 T CB 1.375 70.215 68.868 -0.047 0.000 1.103 32 T HN 1.223 nan 8.240 nan 0.000 0.496 33 Y N -0.226 120.042 120.300 -0.053 0.000 2.552 33 Y HA 0.704 5.254 4.550 -0.000 0.000 0.337 33 Y C -1.250 174.640 175.900 -0.017 0.000 1.094 33 Y CA -1.357 56.716 58.100 -0.046 0.000 1.028 33 Y CB 0.708 39.117 38.460 -0.085 0.000 1.321 33 Y HN 0.496 nan 8.280 nan 0.000 0.456 34 N N 2.131 120.919 118.700 0.147 0.000 2.370 34 N HA 0.573 5.313 4.740 -0.000 0.000 0.303 34 N C -1.679 173.930 175.510 0.165 0.000 1.103 34 N CA -1.052 52.060 53.050 0.103 0.000 0.848 34 N CB 1.863 40.402 38.487 0.086 0.000 1.235 34 N HN 0.707 nan 8.380 nan 0.000 0.496 35 Q N -0.468 119.423 119.800 0.151 0.000 2.379 35 Q HA 0.611 4.950 4.340 -0.000 0.000 0.278 35 Q C -1.472 174.639 176.000 0.186 0.000 1.068 35 Q CA -0.939 54.959 55.803 0.160 0.000 0.816 35 Q CB 1.695 30.525 28.738 0.153 0.000 1.387 35 Q HN 0.334 nan 8.270 nan 0.000 0.413 36 T N 1.157 115.832 114.554 0.201 0.000 2.856 36 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 36 T C -1.068 173.746 174.700 0.191 0.000 1.008 36 T CA -0.557 61.700 62.100 0.262 0.000 0.997 36 T CB 1.823 70.900 68.868 0.349 0.000 0.992 36 T HN 0.427 nan 8.240 nan 0.000 0.454 37 V N 2.595 122.617 119.914 0.180 0.000 2.914 37 V HA 0.440 4.560 4.120 -0.000 0.000 0.314 37 V C -1.144 175.007 176.094 0.095 0.000 1.084 37 V CA -0.837 61.536 62.300 0.121 0.000 0.963 37 V CB 2.320 34.205 31.823 0.103 0.000 1.025 37 V HN 0.735 nan 8.190 nan 0.000 0.432 38 Q N 4.379 124.225 119.800 0.077 0.000 2.509 38 Q HA 0.385 4.725 4.340 -0.000 0.000 0.230 38 Q C -0.516 175.496 176.000 0.020 0.000 1.089 38 Q CA -0.110 55.731 55.803 0.064 0.000 0.901 38 Q CB 1.347 30.156 28.738 0.119 0.000 1.208 38 Q HN 0.579 nan 8.270 nan 0.000 0.529 39 L N 2.376 123.601 121.223 0.004 0.000 2.416 39 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 39 L C 0.258 177.115 176.870 -0.022 0.000 1.161 39 L CA -0.073 54.773 54.840 0.009 0.000 0.845 39 L CB 0.757 42.834 42.059 0.029 0.000 1.119 39 L HN 0.432 nan 8.230 nan 0.000 0.464 40 D N 5.349 125.747 120.400 -0.004 0.000 2.352 40 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 40 D C 0.685 176.998 176.300 0.023 0.000 1.224 40 D CA -0.075 53.918 54.000 -0.012 0.000 0.879 40 D CB 0.564 41.364 40.800 0.001 0.000 1.057 40 D HN 0.486 nan 8.370 nan 0.000 0.491 41 I N 0.228 120.806 120.570 0.014 0.000 4.081 41 I HA 0.124 4.293 4.170 -0.000 0.000 0.333 41 I C 1.340 177.515 176.117 0.096 0.000 1.413 41 I CA -0.502 60.867 61.300 0.115 0.000 1.110 41 I CB 0.264 38.373 38.000 0.182 0.000 1.082 41 I HN -0.001 nan 8.210 nan 0.000 0.402 42 T N 1.834 116.398 114.554 0.016 0.000 2.620 42 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 42 T C 2.088 176.807 174.700 0.032 0.000 1.044 42 T CA 2.371 64.467 62.100 -0.006 0.000 1.161 42 T CB -0.388 68.472 68.868 -0.014 0.000 0.862 42 T HN 0.603 nan 8.240 nan 0.000 0.438 43 A N 0.729 123.592 122.820 0.071 0.000 1.897 43 A HA 0.132 4.451 4.320 -0.000 0.000 0.215 43 A C 2.039 179.704 177.584 0.135 0.000 1.181 43 A CA 1.159 53.244 52.037 0.080 0.000 0.620 43 A CB -0.989 18.062 19.000 0.086 0.000 0.821 43 A HN 0.436 nan 8.150 nan 0.000 0.443 44 F N 0.592 120.585 119.950 0.071 0.000 2.091 44 F HA -0.225 4.301 4.527 -0.000 0.000 0.299 44 F C 1.950 177.816 175.800 0.109 0.000 1.103 44 F CA 1.980 60.050 58.000 0.116 0.000 1.228 44 F CB -0.258 38.805 39.000 0.104 0.000 0.984 44 F HN 0.184 nan 8.300 nan 0.000 0.477 45 L N 0.382 121.645 121.223 0.067 0.000 2.046 45 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 45 L C 2.510 179.325 176.870 -0.091 0.000 1.077 45 L CA 1.633 56.447 54.840 -0.044 0.000 0.747 45 L CB -0.575 41.437 42.059 -0.079 0.000 0.896 45 L HN 0.184 nan 8.230 nan 0.000 0.432 46 K N -0.793 119.570 120.400 -0.061 0.000 2.074 46 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 46 K C 1.858 178.400 176.600 -0.097 0.000 1.048 46 K CA 2.022 58.271 56.287 -0.063 0.000 0.926 46 K CB -0.393 32.083 32.500 -0.041 0.000 0.713 46 K HN 0.395 nan 8.250 nan 0.000 0.444 47 T N 1.178 115.659 114.554 -0.122 0.000 2.821 47 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 47 T C 2.050 176.628 174.700 -0.203 0.000 1.046 47 T CA 0.899 62.892 62.100 -0.178 0.000 1.139 47 T CB -0.084 68.688 68.868 -0.161 0.000 0.871 47 T HN -0.056 nan 8.240 nan 0.000 0.454 48 V N 1.177 120.952 119.914 -0.232 0.000 2.626 48 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 48 V C 2.338 178.399 176.094 -0.054 0.000 1.067 48 V CA 1.466 63.687 62.300 -0.132 0.000 1.081 48 V CB -0.392 31.271 31.823 -0.266 0.000 0.686 48 V HN 0.450 nan 8.190 nan 0.000 0.468 49 K N -0.074 120.282 120.400 -0.074 0.000 2.067 49 K HA -0.074 4.245 4.320 -0.000 0.000 0.203 49 K C 1.986 178.538 176.600 -0.080 0.000 1.048 49 K CA 0.797 57.055 56.287 -0.049 0.000 0.954 49 K CB -0.119 32.359 32.500 -0.035 0.000 0.737 49 K HN 0.236 nan 8.250 nan 0.000 0.444 50 K N 1.845 122.185 120.400 -0.099 0.000 2.037 50 K HA -0.184 4.136 4.320 -0.000 0.000 0.232 50 K C 0.128 176.642 176.600 -0.144 0.000 0.957 50 K CA 1.986 58.205 56.287 -0.114 0.000 1.069 50 K CB -0.477 31.947 32.500 -0.128 0.000 0.686 50 K HN 0.098 nan 8.250 nan 0.000 0.547 51 N N 1.423 120.003 118.700 -0.199 0.000 2.329 51 N HA -0.046 4.694 4.740 -0.000 0.000 0.237 51 N C -0.639 174.678 175.510 -0.322 0.000 1.258 51 N CA 0.460 53.333 53.050 -0.296 0.000 0.866 51 N CB 0.127 38.360 38.487 -0.423 0.000 1.102 51 N HN 0.161 nan 8.380 nan 0.000 0.440 52 K N 1.398 121.586 120.400 -0.352 0.000 2.457 52 K HA 0.239 4.558 4.320 -0.000 0.000 0.226 52 K C -0.558 175.946 176.600 -0.161 0.000 1.114 52 K CA -0.302 55.871 56.287 -0.190 0.000 1.089 52 K CB -0.147 32.292 32.500 -0.102 0.000 1.739 52 K HN 0.431 nan 8.250 nan 0.000 0.473 53 H N 0.798 119.903 119.070 0.059 0.000 2.488 53 H HA 0.266 4.822 4.556 -0.000 0.000 0.347 53 H C -0.042 175.374 175.328 0.146 0.000 1.174 53 H CA -0.464 55.666 56.048 0.137 0.000 1.307 53 H CB 1.006 30.892 29.762 0.206 0.000 1.517 53 H HN 0.142 nan 8.280 nan 0.000 0.554 54 K N 1.812 122.419 120.400 0.344 0.000 2.379 54 K HA -0.015 4.305 4.320 -0.000 0.000 0.284 54 K C 0.901 177.701 176.600 0.332 0.000 1.044 54 K CA -0.136 56.331 56.287 0.301 0.000 0.974 54 K CB 0.786 33.457 32.500 0.284 0.000 0.962 54 K HN 0.411 nan 8.250 nan 0.000 0.474 55 F N 3.023 123.104 119.950 0.218 0.000 2.043 55 F HA -0.378 4.149 4.527 -0.000 0.000 0.297 55 F C 2.079 178.105 175.800 0.377 0.000 1.118 55 F CA 1.807 59.966 58.000 0.266 0.000 1.202 55 F CB -0.212 38.940 39.000 0.253 0.000 0.965 55 F HN 0.650 nan 8.300 nan 0.000 0.482 56 Y N 1.861 122.407 120.300 0.408 0.000 2.097 56 Y HA -0.137 4.413 4.550 -0.000 0.000 0.282 56 Y C -0.626 175.284 175.900 0.018 0.000 1.152 56 Y CA 1.477 59.739 58.100 0.270 0.000 1.136 56 Y CB -2.204 36.390 38.460 0.224 0.000 0.975 56 Y HN 0.068 nan 8.280 nan 0.000 0.498 57 P HA -0.166 nan 4.420 nan 0.000 0.216 57 P C 1.477 178.803 177.300 0.043 0.000 1.153 57 P CA 2.414 65.214 63.100 -0.500 0.000 0.848 57 P CB -0.365 30.798 31.700 -0.894 0.000 0.787 58 A N -0.685 122.211 122.820 0.126 0.000 1.917 58 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 58 A C 2.172 179.665 177.584 -0.152 0.000 1.182 58 A CA 1.654 53.640 52.037 -0.086 0.000 0.633 58 A CB -1.827 17.086 19.000 -0.144 0.000 0.819 58 A HN 0.164 nan 8.150 nan 0.000 0.448 59 F N -0.013 119.810 119.950 -0.212 0.000 2.187 59 F HA 0.032 4.559 4.527 -0.000 0.000 0.295 59 F C 1.943 177.559 175.800 -0.307 0.000 1.091 59 F CA 1.108 58.844 58.000 -0.439 0.000 1.308 59 F CB -0.139 38.593 39.000 -0.447 0.000 1.030 59 F HN 0.144 nan 8.300 nan 0.000 0.487 60 I N -0.263 120.240 120.570 -0.111 0.000 2.208 60 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 60 I C 2.653 178.654 176.117 -0.193 0.000 1.097 60 I CA 1.840 63.056 61.300 -0.139 0.000 1.363 60 I CB -0.725 37.161 38.000 -0.190 0.000 1.051 60 I HN 0.284 nan 8.210 nan 0.000 0.413 61 H N 1.304 120.214 119.070 -0.266 0.000 2.428 61 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 61 H C 2.304 177.423 175.328 -0.347 0.000 1.062 61 H CA 1.378 57.219 56.048 -0.345 0.000 1.350 61 H CB 0.154 29.868 29.762 -0.080 0.000 1.403 61 H HN 0.293 nan 8.280 nan 0.000 0.533 62 I N 0.838 121.106 120.570 -0.503 0.000 2.163 62 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 62 I C 2.630 178.380 176.117 -0.611 0.000 1.085 62 I CA 0.964 61.899 61.300 -0.609 0.000 1.347 62 I CB -0.304 37.207 38.000 -0.815 0.000 1.044 62 I HN 0.224 nan 8.210 nan 0.000 0.408 63 L N 0.591 121.376 121.223 -0.730 0.000 2.042 63 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 63 L C 2.838 179.366 176.870 -0.570 0.000 1.076 63 L CA 1.432 55.850 54.840 -0.704 0.000 0.749 63 L CB -0.763 40.901 42.059 -0.658 0.000 0.893 63 L HN 0.252 nan 8.230 nan 0.000 0.432 64 A N -0.227 122.378 122.820 -0.358 0.000 1.930 64 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 64 A C 2.448 179.576 177.584 -0.760 0.000 1.175 64 A CA 1.356 53.164 52.037 -0.382 0.000 0.627 64 A CB -0.536 18.375 19.000 -0.149 0.000 0.815 64 A HN 0.313 nan 8.150 nan 0.000 0.443 65 R N -0.355 119.797 120.500 -0.581 0.000 2.120 65 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 65 R C 1.815 177.930 176.300 -0.308 0.000 1.123 65 R CA 1.330 57.185 56.100 -0.408 0.000 0.975 65 R CB -0.347 29.796 30.300 -0.262 0.000 0.866 65 R HN 0.560 nan 8.270 nan 0.000 0.446 66 L N -0.149 120.855 121.223 -0.365 0.000 2.072 66 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 66 L C 2.482 179.143 176.870 -0.348 0.000 1.079 66 L CA 0.819 55.463 54.840 -0.326 0.000 0.752 66 L CB -0.301 41.488 42.059 -0.450 0.000 0.906 66 L HN 0.201 nan 8.230 nan 0.000 0.436 67 M N -0.558 118.687 119.600 -0.592 0.000 2.132 67 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 67 M C 1.648 177.786 176.300 -0.270 0.000 1.065 67 M CA 1.477 56.462 55.300 -0.524 0.000 1.122 67 M CB -1.234 30.782 32.600 -0.974 0.000 1.365 67 M HN 0.268 nan 8.290 nan 0.000 0.411 68 N N 0.317 118.757 118.700 -0.433 0.000 2.449 68 N HA 0.108 4.848 4.740 -0.000 0.000 0.191 68 N C 0.940 176.334 175.510 -0.193 0.000 1.161 68 N CA 0.473 53.324 53.050 -0.331 0.000 0.863 68 N CB 0.324 38.468 38.487 -0.572 0.000 0.980 68 N HN 0.278 nan 8.380 nan 0.000 0.458 69 A N -0.037 122.662 122.820 -0.201 0.000 2.390 69 A HA 0.117 4.436 4.320 -0.000 0.000 0.232 69 A C -0.137 177.166 177.584 -0.468 0.000 1.233 69 A CA 0.159 52.012 52.037 -0.306 0.000 0.907 69 A CB 0.254 19.027 19.000 -0.378 0.000 0.967 69 A HN 0.188 nan 8.150 nan 0.000 0.512 70 H N -0.705 118.405 119.070 0.066 0.000 3.149 70 H HA 0.159 4.715 4.556 -0.000 0.000 0.334 70 H C -2.382 172.930 175.328 -0.027 0.000 1.000 70 H CA -1.154 54.930 56.048 0.060 0.000 1.415 70 H CB 1.643 31.501 29.762 0.160 0.000 1.819 70 H HN 0.036 nan 8.280 nan 0.000 0.486 71 P HA -0.224 nan 4.420 nan 0.000 0.217 71 P C 1.270 178.433 177.300 -0.228 0.000 1.148 71 P CA 1.298 64.334 63.100 -0.107 0.000 0.828 71 P CB 0.408 32.025 31.700 -0.138 0.000 0.783 72 E N 0.232 120.196 120.200 -0.395 0.000 2.267 72 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 72 E C 1.575 177.809 176.600 -0.610 0.000 0.998 72 E CA 1.092 57.122 56.400 -0.617 0.000 0.830 72 E CB -1.344 27.792 29.700 -0.940 0.000 0.751 72 E HN 0.355 nan 8.360 nan 0.000 0.491 73 F N 0.738 120.615 119.950 -0.121 0.000 2.780 73 F HA 0.206 4.733 4.527 -0.000 0.000 0.299 73 F C 2.095 177.856 175.800 -0.065 0.000 1.146 73 F CA 0.185 58.116 58.000 -0.116 0.000 1.428 73 F CB 0.266 39.170 39.000 -0.160 0.000 1.115 73 F HN -0.137 nan 8.300 nan 0.000 0.583 74 R N -0.300 120.226 120.500 0.043 0.000 2.565 74 R HA 0.289 4.629 4.340 -0.000 0.000 0.347 74 R C 0.105 176.383 176.300 -0.035 0.000 1.010 74 R CA -0.064 56.102 56.100 0.110 0.000 1.126 74 R CB 0.310 30.660 30.300 0.084 0.000 1.331 74 R HN 0.264 nan 8.270 nan 0.000 0.552 75 M N 0.600 120.125 119.600 -0.125 0.000 2.227 75 M HA 0.524 5.003 4.480 -0.000 0.000 0.316 75 M C 0.113 176.374 176.300 -0.065 0.000 1.144 75 M CA -0.166 54.985 55.300 -0.249 0.000 1.121 75 M CB 1.254 33.652 32.600 -0.336 0.000 1.440 75 M HN -0.014 nan 8.290 nan 0.000 0.473 76 A N 1.509 124.241 122.820 -0.148 0.000 2.601 76 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 76 A C -1.709 175.873 177.584 -0.003 0.000 1.075 76 A CA -0.801 51.265 52.037 0.048 0.000 0.671 76 A CB 1.502 20.442 19.000 -0.102 0.000 1.277 76 A HN 0.723 nan 8.150 nan 0.000 0.417 77 M N 1.366 120.986 119.600 0.033 0.000 2.084 77 M HA 0.535 5.014 4.480 -0.000 0.000 0.351 77 M C -0.355 175.911 176.300 -0.057 0.000 1.240 77 M CA -0.098 55.205 55.300 0.005 0.000 1.083 77 M CB 0.203 32.807 32.600 0.007 0.000 1.593 77 M HN 0.583 nan 8.290 nan 0.000 0.463 78 K N 3.455 123.785 120.400 -0.117 0.000 2.545 78 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 78 K C -0.987 175.586 176.600 -0.046 0.000 0.948 78 K CA -0.184 56.031 56.287 -0.120 0.000 0.827 78 K CB 0.820 33.103 32.500 -0.362 0.000 1.128 78 K HN 0.689 nan 8.250 nan 0.000 0.429 79 D N 3.859 124.262 120.400 0.006 0.000 2.772 79 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 79 D C 0.516 176.833 176.300 0.028 0.000 1.143 79 D CA 1.835 55.853 54.000 0.029 0.000 0.700 79 D CB -1.322 39.508 40.800 0.050 0.000 1.076 79 D HN 1.158 nan 8.370 nan 0.000 0.430 80 G N -0.413 108.403 108.800 0.026 0.000 2.160 80 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 80 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 80 G C -0.016 174.911 174.900 0.045 0.000 1.008 80 G CA 0.724 45.848 45.100 0.040 0.000 0.724 80 G HN 0.503 nan 8.290 nan 0.000 0.514 81 E N -1.277 118.936 120.200 0.022 0.000 2.367 81 E HA 0.419 4.768 4.350 -0.000 0.000 0.273 81 E C -0.640 175.944 176.600 -0.028 0.000 0.903 81 E CA -1.265 55.143 56.400 0.014 0.000 0.764 81 E CB 1.838 31.537 29.700 -0.002 0.000 1.252 81 E HN 0.126 nan 8.360 nan 0.000 0.446 82 L N 3.096 124.302 121.223 -0.029 0.000 2.678 82 L HA 0.074 4.414 4.340 -0.000 0.000 0.276 82 L C -0.926 175.789 176.870 -0.259 0.000 1.142 82 L CA 0.499 55.262 54.840 -0.130 0.000 0.961 82 L CB -0.054 41.838 42.059 -0.279 0.000 1.291 82 L HN 0.193 nan 8.230 nan 0.000 0.476 83 V N 6.968 126.677 119.914 -0.341 0.000 2.483 83 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 83 V C 0.246 175.976 176.094 -0.606 0.000 1.035 83 V CA -0.611 61.391 62.300 -0.497 0.000 0.896 83 V CB 1.977 33.340 31.823 -0.766 0.000 0.986 83 V HN 0.485 nan 8.190 nan 0.000 0.447 84 I N 4.617 124.922 120.570 -0.442 0.000 2.306 84 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 84 I C -0.295 175.715 176.117 -0.179 0.000 1.036 84 I CA -0.303 60.786 61.300 -0.351 0.000 1.221 84 I CB 0.619 38.477 38.000 -0.236 0.000 1.385 84 I HN 0.615 nan 8.210 nan 0.000 0.472 85 W N 5.437 126.731 121.300 -0.010 0.000 2.193 85 W HA 0.019 4.679 4.660 -0.000 0.000 0.338 85 W C 1.299 177.825 176.519 0.012 0.000 1.310 85 W CA -0.695 56.668 57.345 0.031 0.000 1.243 85 W CB 0.432 29.876 29.460 -0.027 0.000 1.165 85 W HN 0.503 nan 8.180 nan 0.000 0.566 86 D N 0.911 121.492 120.400 0.302 0.000 2.149 86 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 86 D C 0.267 176.631 176.300 0.106 0.000 0.990 86 D CA 1.308 55.402 54.000 0.156 0.000 0.839 86 D CB 0.138 41.022 40.800 0.140 0.000 0.948 86 D HN 0.112 nan 8.370 nan 0.000 0.460 87 S N -1.266 114.489 115.700 0.092 0.000 2.541 87 S HA 0.518 4.988 4.470 -0.000 0.000 0.271 87 S C -0.647 173.812 174.600 -0.236 0.000 1.133 87 S CA -0.945 57.221 58.200 -0.055 0.000 0.876 87 S CB 2.748 65.939 63.200 -0.014 0.000 1.105 87 S HN 0.026 nan 8.310 nan 0.000 0.470 88 V N 0.262 119.969 119.914 -0.345 0.000 2.960 88 V HA 0.763 4.883 4.120 -0.000 0.000 0.315 88 V C -1.307 174.487 176.094 -0.501 0.000 1.087 88 V CA -0.682 61.350 62.300 -0.447 0.000 0.982 88 V CB 1.828 33.609 31.823 -0.069 0.000 1.039 88 V HN 0.929 nan 8.190 nan 0.000 0.437 89 H N 1.665 120.784 119.070 0.083 0.000 2.622 89 H HA 0.613 5.169 4.556 -0.000 0.000 0.363 89 H C -2.797 172.533 175.328 0.003 0.000 1.151 89 H CA -2.178 53.957 56.048 0.145 0.000 1.184 89 H CB 2.328 32.178 29.762 0.148 0.000 1.643 89 H HN 0.557 nan 8.280 nan 0.000 0.531 90 P HA 0.053 nan 4.420 nan 0.000 0.282 90 P C -0.218 177.035 177.300 -0.079 0.000 1.262 90 P CA -0.217 62.606 63.100 -0.462 0.000 0.773 90 P CB 0.635 32.292 31.700 -0.071 0.000 0.879 91 C N 7.152 126.263 119.300 -0.314 0.000 2.264 91 C HA 0.616 5.076 4.460 -0.000 0.000 0.322 91 C C -0.362 174.601 174.990 -0.045 0.000 1.210 91 C CA -0.558 58.377 59.018 -0.139 0.000 1.539 91 C CB -1.879 25.784 27.740 -0.130 0.000 2.167 91 C HN 0.598 nan 8.230 nan 0.000 0.463 92 Y N 2.935 123.323 120.300 0.146 0.000 2.602 92 Y HA 0.814 5.364 4.550 -0.000 0.000 0.330 92 Y C 0.426 176.514 175.900 0.315 0.000 1.114 92 Y CA -0.981 57.251 58.100 0.221 0.000 1.182 92 Y CB 0.149 38.682 38.460 0.122 0.000 1.305 92 Y HN 0.559 nan 8.280 nan 0.000 0.502 93 T N -0.713 114.206 114.554 0.609 0.000 2.909 93 T HA 0.682 5.032 4.350 -0.000 0.000 0.286 93 T C -0.817 174.225 174.700 0.569 0.000 1.002 93 T CA -0.686 61.715 62.100 0.502 0.000 1.074 93 T CB 1.391 70.483 68.868 0.373 0.000 0.984 93 T HN 0.638 nan 8.240 nan 0.000 0.495 94 V N 2.782 122.942 119.914 0.410 0.000 2.604 94 V HA 0.608 4.728 4.120 -0.000 0.000 0.305 94 V C -1.039 175.122 176.094 0.112 0.000 1.043 94 V CA -0.990 61.481 62.300 0.286 0.000 0.888 94 V CB 1.742 33.688 31.823 0.205 0.000 0.995 94 V HN 0.932 nan 8.190 nan 0.000 0.429 95 F N 4.411 124.327 119.950 -0.055 0.000 2.443 95 F HA 0.603 5.129 4.527 -0.000 0.000 0.335 95 F C 0.050 175.741 175.800 -0.181 0.000 1.104 95 F CA -0.397 57.560 58.000 -0.072 0.000 1.013 95 F CB 1.200 40.264 39.000 0.106 0.000 1.136 95 F HN 0.530 nan 8.300 nan 0.000 0.470 96 H N 6.536 125.073 119.070 -0.889 0.000 2.697 96 H HA 0.159 4.715 4.556 -0.000 0.000 0.270 96 H C 0.605 175.538 175.328 -0.660 0.000 1.188 96 H CA -0.335 55.394 56.048 -0.532 0.000 1.322 96 H CB 0.729 30.326 29.762 -0.274 0.000 1.405 96 H HN 0.689 nan 8.280 nan 0.000 0.502 97 E N 1.507 121.548 120.200 -0.265 0.000 2.396 97 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 97 E C 1.075 177.695 176.600 0.034 0.000 1.023 97 E CA 0.749 57.158 56.400 0.015 0.000 0.857 97 E CB 0.315 30.141 29.700 0.209 0.000 0.775 97 E HN 0.591 nan 8.360 nan 0.000 0.525 98 Q N 0.515 120.314 119.800 -0.001 0.000 2.089 98 Q HA -0.057 4.283 4.340 -0.000 0.000 0.195 98 Q C 2.007 178.007 176.000 -0.001 0.000 0.963 98 Q CA 1.939 57.748 55.803 0.011 0.000 0.834 98 Q CB 0.233 28.971 28.738 0.000 0.000 0.906 98 Q HN 0.499 nan 8.270 nan 0.000 0.452 99 T N -3.196 111.341 114.554 -0.028 0.000 3.065 99 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 99 T C 0.070 174.768 174.700 -0.003 0.000 1.099 99 T CA 0.316 62.402 62.100 -0.025 0.000 1.063 99 T CB 0.152 68.988 68.868 -0.055 0.000 0.948 99 T HN 0.331 nan 8.240 nan 0.000 0.506 100 E N 1.553 121.744 120.200 -0.015 0.000 2.476 100 E HA -0.172 4.178 4.350 -0.000 0.000 0.251 100 E C -0.025 176.640 176.600 0.109 0.000 1.130 100 E CA 0.684 57.132 56.400 0.080 0.000 0.736 100 E CB -2.108 27.677 29.700 0.142 0.000 1.298 100 E HN 0.890 nan 8.360 nan 0.000 0.400 101 T N -2.229 112.337 114.554 0.020 0.000 2.927 101 T HA 0.774 5.124 4.350 -0.000 0.000 0.286 101 T C -0.180 174.667 174.700 0.244 0.000 1.040 101 T CA -0.886 61.305 62.100 0.151 0.000 1.010 101 T CB 1.649 70.549 68.868 0.054 0.000 1.177 101 T HN 0.276 nan 8.240 nan 0.000 0.546 102 F N -0.850 119.216 119.950 0.192 0.000 2.631 102 F HA 0.898 5.425 4.527 -0.000 0.000 0.328 102 F C -0.774 175.161 175.800 0.225 0.000 1.067 102 F CA -1.012 57.082 58.000 0.156 0.000 0.969 102 F CB 1.562 40.728 39.000 0.278 0.000 1.332 102 F HN 0.686 nan 8.300 nan 0.000 0.490 103 S N -0.170 115.596 115.700 0.110 0.000 2.634 103 S HA 0.602 5.072 4.470 -0.000 0.000 0.296 103 S C -1.255 173.453 174.600 0.181 0.000 1.104 103 S CA -0.995 57.229 58.200 0.041 0.000 0.920 103 S CB 1.693 64.977 63.200 0.141 0.000 1.111 103 S HN 0.634 nan 8.310 nan 0.000 0.493 104 S N 1.710 117.336 115.700 -0.124 0.000 2.488 104 S HA 0.396 4.866 4.470 -0.000 0.000 0.310 104 S C -0.439 173.982 174.600 -0.300 0.000 1.093 104 S CA -0.517 57.569 58.200 -0.190 0.000 1.129 104 S CB -0.265 62.718 63.200 -0.361 0.000 0.989 104 S HN 0.448 nan 8.310 nan 0.000 0.479 105 L N 4.745 125.761 121.223 -0.344 0.000 2.326 105 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 105 L C 0.041 176.537 176.870 -0.625 0.000 1.092 105 L CA -0.581 53.963 54.840 -0.494 0.000 0.810 105 L CB 0.601 42.355 42.059 -0.508 0.000 1.153 105 L HN 0.666 nan 8.230 nan 0.000 0.439 106 W N 2.575 123.674 121.300 -0.335 0.000 2.578 106 W HA 0.671 5.330 4.660 -0.000 0.000 0.346 106 W C -1.150 175.352 176.519 -0.027 0.000 1.075 106 W CA -0.859 56.360 57.345 -0.211 0.000 1.233 106 W CB 1.081 30.498 29.460 -0.073 0.000 1.358 106 W HN 0.328 nan 8.180 nan 0.000 0.574 107 S N 1.157 117.143 115.700 0.477 0.000 2.547 107 S HA 0.130 4.600 4.470 -0.000 0.000 0.281 107 S C -0.778 174.153 174.600 0.550 0.000 1.118 107 S CA -0.740 57.705 58.200 0.409 0.000 0.947 107 S CB 2.112 65.623 63.200 0.518 0.000 1.053 107 S HN 0.514 nan 8.310 nan 0.000 0.482 108 E N 2.011 122.402 120.200 0.318 0.000 2.480 108 E HA -0.042 4.308 4.350 -0.000 0.000 0.258 108 E C -0.961 175.824 176.600 0.307 0.000 0.984 108 E CA 0.069 56.479 56.400 0.017 0.000 0.930 108 E CB 0.306 29.977 29.700 -0.048 0.000 0.936 108 E HN 0.563 nan 8.360 nan 0.000 0.466 109 Y N 5.790 126.299 120.300 0.347 0.000 2.411 109 Y HA 0.105 4.655 4.550 -0.000 0.000 0.333 109 Y C -0.505 175.245 175.900 -0.249 0.000 1.186 109 Y CA 0.155 58.357 58.100 0.171 0.000 1.381 109 Y CB 0.550 39.120 38.460 0.183 0.000 1.273 109 Y HN 0.502 nan 8.280 nan 0.000 0.546 110 H N 4.181 122.850 119.070 -0.669 0.000 2.895 110 H HA 0.159 4.715 4.556 -0.000 0.000 0.373 110 H C -0.140 174.639 175.328 -0.915 0.000 1.174 110 H CA -0.499 55.155 56.048 -0.657 0.000 1.144 110 H CB 1.816 31.499 29.762 -0.131 0.000 1.793 110 H HN 0.697 nan 8.280 nan 0.000 0.551 111 D N 0.118 120.303 120.400 -0.358 0.000 2.224 111 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 111 D C 0.456 176.887 176.300 0.218 0.000 0.965 111 D CA 0.713 54.696 54.000 -0.030 0.000 0.852 111 D CB -0.018 40.832 40.800 0.085 0.000 0.947 111 D HN 0.495 nan 8.370 nan 0.000 0.494 112 D N -0.606 119.882 120.400 0.146 0.000 2.312 112 D HA 0.018 4.658 4.640 -0.000 0.000 0.252 112 D C 0.568 176.906 176.300 0.064 0.000 1.150 112 D CA -0.558 53.519 54.000 0.128 0.000 0.870 112 D CB 0.608 41.445 40.800 0.062 0.000 1.153 112 D HN -0.173 nan 8.370 nan 0.000 0.457 113 F N 4.167 124.021 119.950 -0.161 0.000 2.186 113 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 113 F C 1.912 177.623 175.800 -0.148 0.000 1.090 113 F CA 1.106 58.830 58.000 -0.461 0.000 1.307 113 F CB 0.068 38.896 39.000 -0.287 0.000 1.019 113 F HN 0.343 nan 8.300 nan 0.000 0.489 114 R N 0.314 120.743 120.500 -0.117 0.000 2.075 114 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 114 R C 2.430 178.681 176.300 -0.081 0.000 1.126 114 R CA 1.690 57.698 56.100 -0.154 0.000 0.963 114 R CB -0.751 29.574 30.300 0.042 0.000 0.858 114 R HN 0.423 nan 8.270 nan 0.000 0.435 115 Q N -1.117 118.664 119.800 -0.030 0.000 2.084 115 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 115 Q C 1.766 177.779 176.000 0.022 0.000 0.978 115 Q CA 1.688 57.465 55.803 -0.042 0.000 0.844 115 Q CB -0.156 28.453 28.738 -0.214 0.000 0.898 115 Q HN 0.310 nan 8.270 nan 0.000 0.426 116 F N 0.828 120.711 119.950 -0.111 0.000 2.102 116 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 116 F C 1.885 177.609 175.800 -0.125 0.000 1.105 116 F CA 1.172 59.163 58.000 -0.016 0.000 1.239 116 F CB -0.462 38.532 39.000 -0.010 0.000 0.991 116 F HN 0.067 nan 8.300 nan 0.000 0.474 117 L N -0.178 120.682 121.223 -0.606 0.000 2.089 117 L HA -0.328 4.012 4.340 -0.000 0.000 0.213 117 L C 2.678 179.324 176.870 -0.374 0.000 1.079 117 L CA 1.842 56.296 54.840 -0.644 0.000 0.758 117 L CB -0.807 40.761 42.059 -0.818 0.000 0.891 117 L HN 0.315 nan 8.230 nan 0.000 0.433 118 H N -0.635 118.279 119.070 -0.261 0.000 2.326 118 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 118 H C 2.335 177.571 175.328 -0.154 0.000 1.081 118 H CA 1.481 57.432 56.048 -0.162 0.000 1.334 118 H CB 0.205 29.890 29.762 -0.128 0.000 1.385 118 H HN 0.310 nan 8.280 nan 0.000 0.504 119 I N 0.455 121.001 120.570 -0.041 0.000 2.226 119 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 119 I C 2.456 178.486 176.117 -0.146 0.000 1.100 119 I CA 1.139 62.406 61.300 -0.056 0.000 1.374 119 I CB -0.935 37.090 38.000 0.042 0.000 1.057 119 I HN 0.213 nan 8.210 nan 0.000 0.413 120 Y N 2.113 122.132 120.300 -0.468 0.000 2.114 120 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 120 Y C 2.867 178.638 175.900 -0.215 0.000 1.143 120 Y CA 2.084 59.914 58.100 -0.449 0.000 1.135 120 Y CB -0.339 37.670 38.460 -0.752 0.000 0.980 120 Y HN 0.043 nan 8.280 nan 0.000 0.499 121 S N 0.294 115.884 115.700 -0.183 0.000 2.382 121 S HA -0.287 4.183 4.470 -0.000 0.000 0.228 121 S C 1.933 176.430 174.600 -0.172 0.000 1.027 121 S CA 1.408 59.500 58.200 -0.181 0.000 0.991 121 S CB -0.500 62.645 63.200 -0.092 0.000 0.823 121 S HN 0.661 nan 8.310 nan 0.000 0.469 122 Q N 1.461 121.190 119.800 -0.119 0.000 1.975 122 Q HA -0.222 4.118 4.340 -0.000 0.000 0.205 122 Q C 1.381 177.332 176.000 -0.082 0.000 0.990 122 Q CA 1.936 57.691 55.803 -0.080 0.000 0.845 122 Q CB -0.285 28.429 28.738 -0.040 0.000 0.913 122 Q HN 0.333 nan 8.270 nan 0.000 0.420 123 D N -0.283 120.074 120.400 -0.072 0.000 2.149 123 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 123 D C 1.943 178.245 176.300 0.004 0.000 1.001 123 D CA 1.534 55.545 54.000 0.020 0.000 0.849 123 D CB -0.167 40.595 40.800 -0.063 0.000 0.939 123 D HN 0.201 nan 8.370 nan 0.000 0.449 124 V N 0.893 120.691 119.914 -0.194 0.000 2.591 124 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 124 V C 2.418 178.469 176.094 -0.072 0.000 1.053 124 V CA 1.406 63.607 62.300 -0.166 0.000 1.068 124 V CB -0.412 31.172 31.823 -0.399 0.000 0.689 124 V HN 0.178 nan 8.190 nan 0.000 0.462 125 A N -1.329 121.434 122.820 -0.096 0.000 1.930 125 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 125 A C 2.268 179.781 177.584 -0.118 0.000 1.175 125 A CA 2.064 54.052 52.037 -0.081 0.000 0.627 125 A CB -0.890 18.062 19.000 -0.081 0.000 0.815 125 A HN 0.571 nan 8.150 nan 0.000 0.443 126 C N -2.670 116.517 119.300 -0.188 0.000 2.485 126 C HA 0.130 4.590 4.460 -0.000 0.000 0.278 126 C C 2.051 176.675 174.990 -0.610 0.000 1.356 126 C CA 0.649 59.414 59.018 -0.423 0.000 1.747 126 C CB -1.194 26.205 27.740 -0.568 0.000 2.001 126 C HN 0.729 nan 8.230 nan 0.000 0.501 127 Y N -0.520 119.743 120.300 -0.060 0.000 2.426 127 Y HA 0.258 4.808 4.550 -0.000 0.000 0.249 127 Y C 2.420 178.331 175.900 0.017 0.000 1.103 127 Y CA 0.552 58.629 58.100 -0.038 0.000 1.256 127 Y CB -0.796 37.621 38.460 -0.072 0.000 1.208 127 Y HN 0.206 nan 8.280 nan 0.000 0.519 128 G N 0.334 109.212 108.800 0.130 0.000 2.479 128 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 128 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 128 G C 1.399 176.431 174.900 0.221 0.000 1.115 128 G CA 0.932 46.130 45.100 0.163 0.000 0.757 128 G HN 0.387 nan 8.290 nan 0.000 0.560 129 E N -0.179 120.097 120.200 0.127 0.000 2.474 129 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 129 E C 0.188 176.777 176.600 -0.019 0.000 1.039 129 E CA -0.401 56.042 56.400 0.071 0.000 0.881 129 E CB 0.165 29.873 29.700 0.013 0.000 0.970 129 E HN 0.249 nan 8.360 nan 0.000 0.486 130 N N 1.694 120.418 118.700 0.040 0.000 2.415 130 N HA -0.000 4.739 4.740 -0.000 0.000 0.246 130 N C 0.882 176.332 175.510 -0.101 0.000 1.078 130 N CA -0.024 53.024 53.050 -0.003 0.000 0.942 130 N CB 0.645 39.199 38.487 0.111 0.000 1.140 130 N HN 0.051 nan 8.380 nan 0.000 0.501 131 L N 1.439 122.523 121.223 -0.232 0.000 2.353 131 L HA -0.014 4.326 4.340 -0.000 0.000 0.220 131 L C 1.103 177.901 176.870 -0.120 0.000 1.133 131 L CA 0.542 55.188 54.840 -0.323 0.000 0.798 131 L CB -1.438 40.474 42.059 -0.245 0.000 0.922 131 L HN 0.550 nan 8.230 nan 0.000 0.445 132 A N -0.846 121.962 122.820 -0.021 0.000 2.555 132 A HA -0.161 4.159 4.320 -0.000 0.000 0.233 132 A C 1.082 178.723 177.584 0.095 0.000 1.060 132 A CA 0.099 52.173 52.037 0.060 0.000 0.759 132 A CB -0.093 18.963 19.000 0.094 0.000 0.995 132 A HN 0.309 nan 8.150 nan 0.000 0.506 133 Y N 1.566 121.848 120.300 -0.029 0.000 2.181 133 Y HA -0.042 4.508 4.550 -0.000 0.000 0.288 133 Y C 0.009 175.764 175.900 -0.241 0.000 1.146 133 Y CA 1.206 59.226 58.100 -0.133 0.000 1.164 133 Y CB -0.159 38.294 38.460 -0.010 0.000 0.982 133 Y HN 0.460 nan 8.280 nan 0.000 0.515 134 F N 0.905 120.849 119.950 -0.010 0.000 2.552 134 F HA 0.359 4.885 4.527 -0.000 0.000 0.369 134 F C -1.756 174.051 175.800 0.012 0.000 1.112 134 F CA -2.437 55.548 58.000 -0.026 0.000 1.129 134 F CB 1.186 40.192 39.000 0.010 0.000 1.360 134 F HN -0.158 nan 8.300 nan 0.000 0.473 135 P HA -0.116 nan 4.420 nan 0.000 0.220 135 P C 0.717 177.948 177.300 -0.114 0.000 1.148 135 P CA 1.295 64.409 63.100 0.023 0.000 0.803 135 P CB 0.271 31.999 31.700 0.047 0.000 0.782 136 K N -0.717 119.578 120.400 -0.176 0.000 2.498 136 K HA 0.331 4.651 4.320 -0.000 0.000 0.207 136 K C 0.915 177.631 176.600 0.192 0.000 1.033 136 K CA 0.096 56.230 56.287 -0.255 0.000 1.138 136 K CB 0.180 32.195 32.500 -0.808 0.000 0.860 136 K HN 0.090 nan 8.250 nan 0.000 0.490 137 G N 1.820 110.746 108.800 0.210 0.000 2.633 137 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 137 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 137 G C -0.347 174.780 174.900 0.378 0.000 1.310 137 G CA 0.086 45.280 45.100 0.158 0.000 0.914 137 G HN 0.335 nan 8.290 nan 0.000 0.569 138 F N -1.418 118.529 119.950 -0.005 0.000 2.588 138 F HA 0.797 5.324 4.527 -0.000 0.000 0.310 138 F C 0.232 175.848 175.800 -0.307 0.000 1.082 138 F CA -1.443 56.465 58.000 -0.153 0.000 0.929 138 F CB 1.049 39.817 39.000 -0.386 0.000 1.254 138 F HN 0.762 nan 8.300 nan 0.000 0.455 139 I N -0.917 119.382 120.570 -0.452 0.000 2.783 139 I HA 0.503 4.672 4.170 -0.000 0.000 0.312 139 I C 0.564 176.537 176.117 -0.240 0.000 0.988 139 I CA -0.822 60.194 61.300 -0.473 0.000 1.182 139 I CB 1.413 38.951 38.000 -0.771 0.000 1.368 139 I HN 0.779 nan 8.210 nan 0.000 0.511 140 E N 1.508 121.540 120.200 -0.280 0.000 2.409 140 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 140 E C -0.080 176.284 176.600 -0.394 0.000 1.024 140 E CA 0.703 56.980 56.400 -0.205 0.000 0.861 140 E CB -0.325 29.254 29.700 -0.203 0.000 0.788 140 E HN 0.712 nan 8.360 nan 0.000 0.521 141 N N 0.829 119.100 118.700 -0.714 0.000 2.696 141 N HA 0.152 4.892 4.740 -0.000 0.000 0.308 141 N C -0.752 174.490 175.510 -0.447 0.000 1.915 141 N CA -0.114 52.371 53.050 -0.942 0.000 0.906 141 N CB 0.140 37.602 38.487 -1.707 0.000 1.284 141 N HN -0.064 nan 8.380 nan 0.000 0.488 142 M N 0.634 120.069 119.600 -0.276 0.000 2.664 142 M HA 0.599 5.079 4.480 -0.000 0.000 0.314 142 M C -0.685 175.462 176.300 -0.256 0.000 1.200 142 M CA -1.125 54.000 55.300 -0.291 0.000 0.916 142 M CB 1.894 34.243 32.600 -0.417 0.000 1.717 142 M HN 0.221 nan 8.290 nan 0.000 0.470 143 F N -0.795 118.896 119.950 -0.432 0.000 2.631 143 F HA 0.919 5.446 4.527 -0.000 0.000 0.328 143 F C -1.784 173.720 175.800 -0.493 0.000 1.067 143 F CA -1.311 56.479 58.000 -0.351 0.000 0.969 143 F CB 1.090 40.064 39.000 -0.044 0.000 1.332 143 F HN 0.333 nan 8.300 nan 0.000 0.490 144 F N 0.746 120.817 119.950 0.202 0.000 2.507 144 F HA 0.782 5.309 4.527 -0.000 0.000 0.327 144 F C -0.633 175.319 175.800 0.252 0.000 1.068 144 F CA -1.240 56.842 58.000 0.136 0.000 0.965 144 F CB 2.221 41.364 39.000 0.239 0.000 1.192 144 F HN 0.383 nan 8.300 nan 0.000 0.476 145 V N 1.144 121.291 119.914 0.387 0.000 2.711 145 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 145 V C -0.998 175.339 176.094 0.405 0.000 1.097 145 V CA -0.953 61.593 62.300 0.409 0.000 0.906 145 V CB 1.794 33.817 31.823 0.334 0.000 1.015 145 V HN 0.827 nan 8.190 nan 0.000 0.427 146 S N 2.651 118.548 115.700 0.328 0.000 2.536 146 S HA 0.919 5.388 4.470 -0.000 0.000 0.298 146 S C -0.225 174.494 174.600 0.199 0.000 1.083 146 S CA -0.473 57.869 58.200 0.237 0.000 0.995 146 S CB 2.159 65.390 63.200 0.051 0.000 1.058 146 S HN 1.444 nan 8.310 nan 0.000 0.488 147 A N 1.573 124.450 122.820 0.095 0.000 2.309 147 A HA 0.480 4.799 4.320 -0.000 0.000 0.290 147 A C 0.088 177.560 177.584 -0.186 0.000 1.206 147 A CA -0.711 51.236 52.037 -0.150 0.000 0.850 147 A CB -0.508 18.198 19.000 -0.491 0.000 1.118 147 A HN 0.951 nan 8.150 nan 0.000 0.523 148 N N 4.063 122.672 118.700 -0.151 0.000 3.044 148 N HA 0.281 5.021 4.740 -0.000 0.000 0.254 148 N C -1.780 173.516 175.510 -0.356 0.000 1.253 148 N CA -1.949 51.029 53.050 -0.120 0.000 0.944 148 N CB 1.029 39.603 38.487 0.146 0.000 1.217 148 N HN 0.362 nan 8.380 nan 0.000 0.498 149 P HA -0.100 nan 4.420 nan 0.000 0.230 149 P C 0.551 177.413 177.300 -0.731 0.000 1.158 149 P CA 0.790 63.369 63.100 -0.869 0.000 0.769 149 P CB 0.050 31.109 31.700 -1.069 0.000 0.807 150 W N 0.273 121.489 121.300 -0.139 0.000 2.523 150 W HA 0.200 4.860 4.660 -0.000 0.000 0.278 150 W C 0.886 177.365 176.519 -0.066 0.000 1.236 150 W CA 0.171 57.451 57.345 -0.107 0.000 1.306 150 W CB -0.157 29.244 29.460 -0.100 0.000 1.101 150 W HN -0.227 nan 8.180 nan 0.000 0.577 151 V N 0.403 120.436 119.914 0.199 0.000 2.656 151 V HA 0.451 4.571 4.120 -0.000 0.000 0.307 151 V C -0.157 175.991 176.094 0.090 0.000 1.051 151 V CA -0.536 61.864 62.300 0.168 0.000 0.893 151 V CB 2.035 34.014 31.823 0.260 0.000 0.999 151 V HN -0.082 nan 8.190 nan 0.000 0.426 152 S N 7.762 123.446 115.700 -0.028 0.000 3.965 152 S HA 0.355 4.825 4.470 -0.000 0.000 0.195 152 S C -0.176 174.340 174.600 -0.141 0.000 1.449 152 S CA -0.432 57.659 58.200 -0.181 0.000 0.965 152 S CB -1.154 61.839 63.200 -0.346 0.000 1.459 152 S HN 0.785 nan 8.310 nan 0.000 0.476 153 F N -0.191 119.773 119.950 0.023 0.000 2.518 153 F HA 0.311 4.838 4.527 -0.000 0.000 0.359 153 F C 1.416 177.252 175.800 0.060 0.000 1.118 153 F CA -0.424 57.611 58.000 0.058 0.000 1.287 153 F CB 0.171 39.256 39.000 0.141 0.000 1.132 153 F HN 0.065 nan 8.300 nan 0.000 0.587 154 T N 0.588 115.305 114.554 0.272 0.000 3.051 154 T HA 0.097 4.447 4.350 -0.000 0.000 0.255 154 T C 0.105 174.985 174.700 0.300 0.000 1.085 154 T CA 0.912 63.130 62.100 0.196 0.000 1.109 154 T CB -0.241 68.685 68.868 0.097 0.000 0.921 154 T HN 0.708 nan 8.240 nan 0.000 0.488 155 S N -0.041 115.905 115.700 0.410 0.000 2.543 155 S HA 0.629 5.098 4.470 -0.000 0.000 0.271 155 S C -1.996 172.712 174.600 0.180 0.000 1.148 155 S CA -0.770 57.607 58.200 0.294 0.000 0.914 155 S CB 1.031 64.307 63.200 0.126 0.000 1.096 155 S HN 0.249 nan 8.310 nan 0.000 0.471 156 F N 3.548 123.412 119.950 -0.144 0.000 2.557 156 F HA 0.668 5.195 4.527 -0.000 0.000 0.316 156 F C -1.557 174.135 175.800 -0.181 0.000 1.141 156 F CA -0.393 57.335 58.000 -0.452 0.000 0.922 156 F CB 1.505 39.807 39.000 -1.164 0.000 1.194 156 F HN 0.522 nan 8.300 nan 0.000 0.443 157 D N 6.727 126.770 120.400 -0.594 0.000 2.964 157 D HA 0.283 4.922 4.640 -0.000 0.000 0.234 157 D C -1.407 174.691 176.300 -0.336 0.000 1.223 157 D CA -0.296 53.558 54.000 -0.243 0.000 0.889 157 D CB 3.064 43.781 40.800 -0.138 0.000 1.609 157 D HN 0.537 nan 8.370 nan 0.000 0.523 158 L N 2.377 123.547 121.223 -0.088 0.000 2.296 158 L HA 0.398 4.738 4.340 -0.000 0.000 0.286 158 L C -0.349 176.502 176.870 -0.032 0.000 1.023 158 L CA -0.425 54.395 54.840 -0.033 0.000 0.812 158 L CB 0.986 43.121 42.059 0.127 0.000 1.223 158 L HN 0.345 nan 8.230 nan 0.000 0.421 159 N N 5.086 123.750 118.700 -0.061 0.000 2.706 159 N HA 0.145 4.884 4.740 -0.000 0.000 0.240 159 N C -1.267 174.213 175.510 -0.051 0.000 1.039 159 N CA -0.435 52.588 53.050 -0.045 0.000 0.888 159 N CB 1.608 40.062 38.487 -0.055 0.000 1.128 159 N HN 0.360 nan 8.380 nan 0.000 0.512 160 V N 3.334 123.218 119.914 -0.049 0.000 2.508 160 V HA 0.133 4.253 4.120 -0.000 0.000 0.281 160 V C 1.482 177.526 176.094 -0.084 0.000 1.041 160 V CA 0.203 62.437 62.300 -0.109 0.000 1.016 160 V CB 0.865 32.592 31.823 -0.160 0.000 0.984 160 V HN 0.816 nan 8.190 nan 0.000 0.478 161 A N 5.254 128.020 122.820 -0.090 0.000 1.930 161 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 161 A C 1.182 178.735 177.584 -0.053 0.000 1.175 161 A CA 1.044 53.045 52.037 -0.059 0.000 0.627 161 A CB -0.166 18.802 19.000 -0.053 0.000 0.815 161 A HN 0.764 nan 8.150 nan 0.000 0.443 162 N N 0.046 118.698 118.700 -0.080 0.000 2.407 162 N HA 0.446 5.186 4.740 -0.000 0.000 0.277 162 N C 0.156 175.639 175.510 -0.044 0.000 0.995 162 N CA -0.266 52.753 53.050 -0.052 0.000 0.903 162 N CB 0.989 39.443 38.487 -0.054 0.000 1.218 162 N HN 0.390 nan 8.380 nan 0.000 0.487 163 M N 0.541 120.168 119.600 0.045 0.000 2.484 163 M HA 0.373 4.853 4.480 -0.000 0.000 0.307 163 M C -1.033 175.405 176.300 0.229 0.000 1.149 163 M CA -0.456 54.951 55.300 0.177 0.000 0.972 163 M CB 0.032 32.743 32.600 0.185 0.000 1.400 163 M HN 0.057 nan 8.290 nan 0.000 0.508 164 D N 2.974 123.433 120.400 0.099 0.000 2.414 164 D HA 0.097 4.737 4.640 -0.000 0.000 0.242 164 D C 0.353 176.614 176.300 -0.066 0.000 1.129 164 D CA 0.536 54.566 54.000 0.051 0.000 0.885 164 D CB 0.380 41.186 40.800 0.009 0.000 1.198 164 D HN 0.304 nan 8.370 nan 0.000 0.437 165 N N 1.173 119.688 118.700 -0.308 0.000 2.701 165 N HA -0.289 4.451 4.740 -0.000 0.000 0.252 165 N C -0.496 174.622 175.510 -0.653 0.000 1.002 165 N CA 0.452 52.974 53.050 -0.880 0.000 0.758 165 N CB -1.246 36.933 38.487 -0.513 0.000 0.937 165 N HN 0.342 nan 8.380 nan 0.000 0.538 166 F N 0.805 120.501 119.950 -0.423 0.000 2.329 166 F HA 0.340 4.867 4.527 -0.000 0.000 0.362 166 F C 0.147 176.002 175.800 0.092 0.000 1.113 166 F CA -1.267 56.676 58.000 -0.095 0.000 1.212 166 F CB -0.123 38.912 39.000 0.058 0.000 1.509 166 F HN -0.116 nan 8.300 nan 0.000 0.546 167 F N 3.082 122.922 119.950 -0.182 0.000 2.695 167 F HA 0.415 4.942 4.527 -0.000 0.000 0.303 167 F C 1.328 177.018 175.800 -0.184 0.000 1.091 167 F CA -0.467 57.417 58.000 -0.194 0.000 1.300 167 F CB -0.933 38.007 39.000 -0.100 0.000 1.071 167 F HN 0.392 nan 8.300 nan 0.000 0.578 168 A N 2.111 124.876 122.820 -0.092 0.000 2.404 168 A HA 0.459 4.779 4.320 -0.000 0.000 0.273 168 A C -2.261 175.341 177.584 0.028 0.000 1.144 168 A CA -1.256 50.835 52.037 0.089 0.000 0.806 168 A CB -0.507 18.682 19.000 0.316 0.000 1.080 168 A HN -0.087 nan 8.150 nan 0.000 0.509 169 P HA 0.218 nan 4.420 nan 0.000 0.267 169 P C -0.745 176.659 177.300 0.173 0.000 1.200 169 P CA 0.053 63.175 63.100 0.036 0.000 0.772 169 P CB 0.668 32.339 31.700 -0.049 0.000 0.855 170 V N 4.112 124.042 119.914 0.028 0.000 2.444 170 V HA 0.414 4.533 4.120 -0.000 0.000 0.294 170 V C -0.333 175.768 176.094 0.012 0.000 1.022 170 V CA -0.289 62.131 62.300 0.200 0.000 0.850 170 V CB 0.743 32.715 31.823 0.248 0.000 0.992 170 V HN 0.379 nan 8.190 nan 0.000 0.426 171 F N 1.908 122.042 119.950 0.306 0.000 2.480 171 F HA 0.695 5.222 4.527 -0.000 0.000 0.329 171 F C 0.568 176.484 175.800 0.192 0.000 1.091 171 F CA -0.394 57.753 58.000 0.244 0.000 0.972 171 F CB 2.453 41.626 39.000 0.289 0.000 1.150 171 F HN 0.346 nan 8.300 nan 0.000 0.467 172 T N 4.053 118.812 114.554 0.341 0.000 2.879 172 T HA 0.512 4.862 4.350 -0.000 0.000 0.290 172 T C -0.522 174.342 174.700 0.274 0.000 0.993 172 T CA -0.761 61.403 62.100 0.107 0.000 0.975 172 T CB 1.182 69.778 68.868 -0.454 0.000 0.981 172 T HN 0.478 nan 8.240 nan 0.000 0.439 173 M N 1.544 121.278 119.600 0.223 0.000 2.300 173 M HA 0.805 5.285 4.480 -0.000 0.000 0.348 173 M C 0.503 176.881 176.300 0.131 0.000 1.151 173 M CA -0.761 54.632 55.300 0.156 0.000 1.046 173 M CB 1.215 33.831 32.600 0.026 0.000 1.647 173 M HN 0.589 nan 8.290 nan 0.000 0.451 174 G N 1.236 109.983 108.800 -0.088 0.000 2.583 174 G HA2 0.354 4.314 3.960 -0.000 0.000 0.280 174 G HA3 0.354 4.314 3.960 -0.000 0.000 0.280 174 G C -1.040 173.716 174.900 -0.239 0.000 1.376 174 G CA -0.875 44.118 45.100 -0.178 0.000 1.043 174 G HN 0.760 nan 8.290 nan 0.000 0.538 175 K N 0.949 121.214 120.400 -0.226 0.000 2.338 175 K HA 0.118 4.438 4.320 -0.000 0.000 0.290 175 K C -0.326 176.182 176.600 -0.154 0.000 1.069 175 K CA -0.312 55.808 56.287 -0.279 0.000 0.941 175 K CB -0.001 32.362 32.500 -0.228 0.000 1.023 175 K HN 0.469 nan 8.250 nan 0.000 0.477 176 Y N 3.581 123.781 120.300 -0.166 0.000 2.511 176 Y HA 0.185 4.735 4.550 -0.000 0.000 0.347 176 Y C -0.481 175.433 175.900 0.024 0.000 1.257 176 Y CA -0.594 57.431 58.100 -0.126 0.000 1.469 176 Y CB -0.020 38.285 38.460 -0.259 0.000 1.353 176 Y HN 0.463 nan 8.280 nan 0.000 0.617 177 Y N -1.904 118.467 120.300 0.118 0.000 2.609 177 Y HA 0.647 5.197 4.550 -0.000 0.000 0.336 177 Y C -0.901 175.042 175.900 0.071 0.000 1.129 177 Y CA -1.660 56.471 58.100 0.052 0.000 1.040 177 Y CB 0.600 39.047 38.460 -0.021 0.000 1.310 177 Y HN 0.702 nan 8.280 nan 0.000 0.460 178 T N 2.763 117.399 114.554 0.136 0.000 2.907 178 T HA 0.313 4.663 4.350 -0.000 0.000 0.298 178 T C -0.749 174.021 174.700 0.117 0.000 1.017 178 T CA -0.445 61.689 62.100 0.058 0.000 1.118 178 T CB 0.841 69.749 68.868 0.066 0.000 0.948 178 T HN 0.626 nan 8.240 nan 0.000 0.531 179 Q N 1.172 120.989 119.800 0.029 0.000 2.334 179 Q HA 0.432 4.772 4.340 -0.000 0.000 0.249 179 Q C 0.456 176.471 176.000 0.024 0.000 0.909 179 Q CA 0.092 55.936 55.803 0.067 0.000 0.823 179 Q CB 1.277 30.077 28.738 0.104 0.000 1.353 179 Q HN 1.033 nan 8.270 nan 0.000 0.433 180 G N 4.310 113.129 108.800 0.032 0.000 2.574 180 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.301 180 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.301 180 G C -0.069 174.837 174.900 0.010 0.000 1.166 180 G CA 0.849 45.960 45.100 0.019 0.000 0.971 180 G HN 0.787 nan 8.290 nan 0.000 0.542 181 D N 0.609 121.009 120.400 0.001 0.000 2.563 181 D HA 0.255 4.895 4.640 -0.000 0.000 0.237 181 D C 0.595 176.884 176.300 -0.018 0.000 1.282 181 D CA 0.231 54.228 54.000 -0.005 0.000 0.816 181 D CB -0.020 40.779 40.800 -0.002 0.000 1.066 181 D HN 0.862 nan 8.370 nan 0.000 0.501 182 K N 0.371 120.754 120.400 -0.027 0.000 2.185 182 K HA 0.542 4.862 4.320 -0.000 0.000 0.271 182 K C -0.368 176.177 176.600 -0.091 0.000 1.013 182 K CA -0.850 55.408 56.287 -0.049 0.000 0.943 182 K CB 2.031 34.504 32.500 -0.045 0.000 0.998 182 K HN -0.178 nan 8.250 nan 0.000 0.468 183 V N 3.949 123.795 119.914 -0.113 0.000 2.370 183 V HA 0.300 4.420 4.120 -0.000 0.000 0.283 183 V C -0.209 175.738 176.094 -0.246 0.000 1.023 183 V CA -0.813 61.379 62.300 -0.180 0.000 0.857 183 V CB 1.007 32.728 31.823 -0.170 0.000 0.985 183 V HN 0.581 nan 8.190 nan 0.000 0.443 184 L N 5.424 126.369 121.223 -0.464 0.000 2.329 184 L HA 0.668 5.008 4.340 -0.000 0.000 0.279 184 L C -0.403 176.219 176.870 -0.413 0.000 1.014 184 L CA -0.435 54.096 54.840 -0.515 0.000 0.814 184 L CB 1.971 43.569 42.059 -0.769 0.000 1.257 184 L HN 0.581 nan 8.230 nan 0.000 0.424 185 M N 5.505 125.005 119.600 -0.166 0.000 2.197 185 M HA 0.441 4.921 4.480 -0.000 0.000 0.301 185 M C -2.579 173.663 176.300 -0.097 0.000 0.987 185 M CA -1.710 53.543 55.300 -0.079 0.000 0.921 185 M CB 2.690 35.242 32.600 -0.079 0.000 1.569 185 M HN 0.171 nan 8.290 nan 0.000 0.431 186 P HA 0.156 nan 4.420 nan 0.000 0.268 186 P C -1.511 175.642 177.300 -0.246 0.000 1.204 186 P CA -0.098 62.784 63.100 -0.363 0.000 0.768 186 P CB 0.595 31.658 31.700 -1.062 0.000 0.842 187 L N 2.538 123.782 121.223 0.035 0.000 2.436 187 L HA 0.779 5.119 4.340 -0.000 0.000 0.268 187 L C -1.315 175.785 176.870 0.384 0.000 0.974 187 L CA -0.565 54.411 54.840 0.227 0.000 0.826 187 L CB 1.946 44.130 42.059 0.208 0.000 1.291 187 L HN 0.452 nan 8.230 nan 0.000 0.406 188 A N 4.450 127.554 122.820 0.475 0.000 2.384 188 A HA 0.891 5.210 4.320 -0.000 0.000 0.312 188 A C -1.524 176.242 177.584 0.304 0.000 1.113 188 A CA -0.539 51.733 52.037 0.393 0.000 0.779 188 A CB 1.586 20.833 19.000 0.411 0.000 1.307 188 A HN 0.765 nan 8.150 nan 0.000 0.436 189 I N 0.137 120.800 120.570 0.155 0.000 2.534 189 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 189 I C -0.714 175.359 176.117 -0.072 0.000 1.077 189 I CA -0.154 61.097 61.300 -0.081 0.000 1.051 189 I CB 2.032 39.910 38.000 -0.205 0.000 1.234 189 I HN 0.671 nan 8.210 nan 0.000 0.425 190 Q N 7.090 126.825 119.800 -0.108 0.000 2.314 190 Q HA 0.660 4.999 4.340 -0.000 0.000 0.259 190 Q C -1.364 174.517 176.000 -0.198 0.000 0.951 190 Q CA -0.517 55.226 55.803 -0.099 0.000 0.909 190 Q CB 1.720 30.481 28.738 0.037 0.000 1.236 190 Q HN 0.680 nan 8.270 nan 0.000 0.444 191 V N 0.884 120.576 119.914 -0.370 0.000 3.155 191 V HA 0.591 4.711 4.120 -0.000 0.000 0.313 191 V C -0.896 175.022 176.094 -0.292 0.000 1.162 191 V CA -0.946 61.168 62.300 -0.310 0.000 1.048 191 V CB 1.986 33.635 31.823 -0.289 0.000 1.092 191 V HN 0.844 nan 8.190 nan 0.000 0.447 192 H N 0.502 119.470 119.070 -0.169 0.000 2.466 192 H HA 0.455 5.011 4.556 -0.000 0.000 0.338 192 H C 0.423 175.776 175.328 0.043 0.000 1.091 192 H CA -0.124 55.934 56.048 0.016 0.000 1.207 192 H CB 1.487 31.390 29.762 0.235 0.000 1.466 192 H HN 0.939 nan 8.280 nan 0.000 0.493 193 H N 4.150 123.282 119.070 0.105 0.000 2.491 193 H HA -0.022 4.534 4.556 -0.000 0.000 0.290 193 H C 1.527 176.914 175.328 0.098 0.000 1.050 193 H CA 1.462 57.485 56.048 -0.042 0.000 1.309 193 H CB -0.042 29.415 29.762 -0.508 0.000 1.392 193 H HN 0.743 nan 8.280 nan 0.000 0.554 194 A N 0.273 123.487 122.820 0.658 0.000 2.015 194 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 194 A C 2.290 180.057 177.584 0.305 0.000 1.163 194 A CA 1.772 54.098 52.037 0.481 0.000 0.646 194 A CB -0.417 18.756 19.000 0.288 0.000 0.806 194 A HN 0.341 nan 8.150 nan 0.000 0.448 195 V N -6.362 113.576 119.914 0.040 0.000 3.528 195 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 195 V C 0.118 176.125 176.094 -0.145 0.000 1.404 195 V CA -0.449 61.781 62.300 -0.116 0.000 1.065 195 V CB -0.852 30.708 31.823 -0.440 0.000 0.904 195 V HN 0.329 nan 8.190 nan 0.000 0.435 196 C N 1.493 120.792 119.300 -0.002 0.000 2.705 196 C HA 0.595 5.055 4.460 -0.000 0.000 0.369 196 C C -0.639 174.507 174.990 0.260 0.000 1.069 196 C CA -0.700 58.315 59.018 -0.006 0.000 1.260 196 C CB 1.064 28.755 27.740 -0.082 0.000 1.764 196 C HN 0.577 nan 8.230 nan 0.000 0.469 197 D N 1.240 121.975 120.400 0.559 0.000 2.466 197 D HA 0.335 4.975 4.640 -0.000 0.000 0.262 197 D C 1.251 177.663 176.300 0.186 0.000 1.177 197 D CA 0.002 54.173 54.000 0.285 0.000 1.035 197 D CB 0.904 41.844 40.800 0.234 0.000 1.105 197 D HN 0.666 nan 8.370 nan 0.000 0.551 198 G N 0.002 108.826 108.800 0.041 0.000 2.446 198 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 198 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 198 G C 1.405 176.321 174.900 0.027 0.000 1.168 198 G CA 0.464 45.578 45.100 0.023 0.000 0.771 198 G HN 0.462 nan 8.290 nan 0.000 0.551 199 F N 1.691 121.553 119.950 -0.147 0.000 2.043 199 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 199 F C 2.757 178.415 175.800 -0.237 0.000 1.118 199 F CA 2.642 60.504 58.000 -0.230 0.000 1.202 199 F CB -0.431 38.357 39.000 -0.353 0.000 0.965 199 F HN 0.344 nan 8.300 nan 0.000 0.482 200 H N -0.863 118.112 119.070 -0.159 0.000 2.352 200 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 200 H C 2.222 177.450 175.328 -0.168 0.000 1.097 200 H CA 1.944 57.811 56.048 -0.301 0.000 1.311 200 H CB -0.777 28.832 29.762 -0.255 0.000 1.377 200 H HN 0.237 nan 8.280 nan 0.000 0.504 201 V N 0.338 120.289 119.914 0.062 0.000 2.307 201 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 201 V C 2.673 178.752 176.094 -0.026 0.000 1.045 201 V CA 1.787 64.144 62.300 0.095 0.000 1.024 201 V CB -1.129 30.774 31.823 0.132 0.000 0.651 201 V HN 0.665 nan 8.190 nan 0.000 0.449 202 G N -0.240 108.502 108.800 -0.097 0.000 2.545 202 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 202 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 202 G C 1.675 176.443 174.900 -0.221 0.000 1.218 202 G CA 1.075 46.096 45.100 -0.131 0.000 0.787 202 G HN 0.306 nan 8.290 nan 0.000 0.571 203 R N -0.479 119.757 120.500 -0.441 0.000 2.162 203 R HA -0.214 4.126 4.340 -0.000 0.000 0.245 203 R C 2.513 178.627 176.300 -0.310 0.000 1.129 203 R CA 2.210 58.029 56.100 -0.469 0.000 0.940 203 R CB -0.559 29.238 30.300 -0.838 0.000 0.875 203 R HN 0.397 nan 8.270 nan 0.000 0.437 204 M N 0.859 120.306 119.600 -0.254 0.000 2.108 204 M HA -0.188 4.291 4.480 -0.000 0.000 0.261 204 M C 2.114 178.298 176.300 -0.194 0.000 1.066 204 M CA 1.707 56.888 55.300 -0.198 0.000 1.107 204 M CB -0.586 31.955 32.600 -0.098 0.000 1.356 204 M HN 0.241 nan 8.290 nan 0.000 0.406 205 L N -0.058 121.093 121.223 -0.121 0.000 2.217 205 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 205 L C 2.083 178.887 176.870 -0.110 0.000 1.107 205 L CA 0.640 55.433 54.840 -0.078 0.000 0.783 205 L CB -0.862 41.193 42.059 -0.006 0.000 0.919 205 L HN 0.301 nan 8.230 nan 0.000 0.442 206 N N 0.127 118.749 118.700 -0.130 0.000 2.216 206 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 206 N C 1.724 177.137 175.510 -0.162 0.000 1.017 206 N CA 1.067 54.049 53.050 -0.113 0.000 0.861 206 N CB 0.037 38.464 38.487 -0.101 0.000 0.986 206 N HN 0.426 nan 8.380 nan 0.000 0.428 207 E N 0.385 120.432 120.200 -0.255 0.000 2.107 207 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 207 E C 1.858 178.138 176.600 -0.532 0.000 0.982 207 E CA 0.260 56.395 56.400 -0.441 0.000 0.809 207 E CB -0.082 29.300 29.700 -0.530 0.000 0.756 207 E HN 0.095 nan 8.360 nan 0.000 0.459 208 L N 1.580 122.561 121.223 -0.402 0.000 2.021 208 L HA -0.302 4.038 4.340 -0.000 0.000 0.215 208 L C 2.403 179.161 176.870 -0.186 0.000 1.074 208 L CA 1.942 56.583 54.840 -0.332 0.000 0.760 208 L CB -0.511 41.398 42.059 -0.250 0.000 0.889 208 L HN 0.038 nan 8.230 nan 0.000 0.433 209 Q N -0.341 119.393 119.800 -0.110 0.000 2.030 209 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 209 Q C 2.324 178.326 176.000 0.005 0.000 0.986 209 Q CA 2.391 58.174 55.803 -0.034 0.000 0.843 209 Q CB -0.568 28.158 28.738 -0.019 0.000 0.904 209 Q HN 0.730 nan 8.270 nan 0.000 0.420 210 Q N -1.372 118.427 119.800 -0.002 0.000 2.014 210 Q HA -0.237 4.103 4.340 -0.000 0.000 0.207 210 Q C 1.778 177.891 176.000 0.188 0.000 0.993 210 Q CA 1.937 57.785 55.803 0.075 0.000 0.850 210 Q CB -0.393 28.376 28.738 0.051 0.000 0.916 210 Q HN 0.471 nan 8.270 nan 0.000 0.417 211 Y N 0.346 120.616 120.300 -0.049 0.000 2.114 211 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 211 Y C 2.733 178.617 175.900 -0.025 0.000 1.165 211 Y CA 0.608 58.670 58.100 -0.063 0.000 1.148 211 Y CB -1.322 37.035 38.460 -0.173 0.000 0.972 211 Y HN 0.350 nan 8.280 nan 0.000 0.504 212 C N 0.056 119.406 119.300 0.082 0.000 2.411 212 C HA -0.185 4.274 4.460 -0.000 0.000 0.279 212 C C 2.283 177.420 174.990 0.245 0.000 1.288 212 C CA 1.260 60.336 59.018 0.096 0.000 1.764 212 C CB -0.860 26.874 27.740 -0.011 0.000 1.974 212 C HN 0.497 nan 8.230 nan 0.000 0.498 213 D N -0.203 120.302 120.400 0.176 0.000 2.240 213 D HA -0.027 4.613 4.640 -0.000 0.000 0.206 213 D C 1.983 178.378 176.300 0.158 0.000 0.963 213 D CA 0.848 54.940 54.000 0.153 0.000 0.863 213 D CB -0.281 40.580 40.800 0.101 0.000 0.973 213 D HN 0.569 nan 8.370 nan 0.000 0.501 214 E N -0.731 119.577 120.200 0.180 0.000 2.472 214 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 214 E C 0.379 177.090 176.600 0.185 0.000 1.033 214 E CA -0.548 55.940 56.400 0.147 0.000 0.886 214 E CB 0.508 30.286 29.700 0.130 0.000 0.944 214 E HN 0.145 nan 8.360 nan 0.000 0.492 215 W N 0.000 121.318 121.300 0.030 0.000 2.388 215 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 215 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 215 W CB 0.000 29.482 29.460 0.037 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535