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 2efj_1_A DATA FIRST_RESID 3 DATA SEQUENCE LQEVLHMNGX XXXTSYAKNS SYNLFLIRVK PVLEQCIQEL LRANLPNINK DATA SEQUENCE CFKVGDLGCA SGPNTFSTVR DIVQSIDKVX XXXXXXXXXP TIQIFLNDLF DATA SEQUENCE QNDFNSVFKL LPSFYRNLEK ENGRKIGSCL IGAMPGSFYS RLFPEESMHF DATA SEQUENCE LHSCYCLHWL SQVPSGXXXX XXISVNKGCI YSSKASRPPI QKAYLDQFTK DATA SEQUENCE DFTTFLRIHS EELISRGRML LTFICKEDEF DHPNSMDLLE MSINDLVIEG DATA SEQUENCE HLEEEKLDSF NVPIYAPSTE EVKRIVEEEG SFEILYLETF NAPYDAGFSI DATA SEQUENCE XXXXXXXXXS PVSCDEHARA AHVASVVRSI YEPILASHFG EAILPDLSHR DATA SEQUENCE IAKNAAKVLR SGKGFYDSVI ISLAKKP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.878 176.870 0.013 0.000 1.165 3 L CA 0.000 54.856 54.840 0.027 0.000 0.813 3 L CB 0.000 42.082 42.059 0.039 0.000 0.961 4 Q N 1.757 121.577 119.800 0.033 0.000 2.197 4 Q HA -0.243 4.098 4.340 0.002 0.000 0.211 4 Q C 1.077 177.124 176.000 0.079 0.000 0.993 4 Q CA 2.269 58.100 55.803 0.046 0.000 0.883 4 Q CB 0.187 28.980 28.738 0.091 0.000 0.916 4 Q HN 0.438 nan 8.270 nan 0.000 0.418 5 E N -0.946 119.300 120.200 0.076 0.000 2.501 5 E HA 0.105 4.456 4.350 0.002 0.000 0.200 5 E C 0.690 177.337 176.600 0.079 0.000 1.016 5 E CA 0.025 56.477 56.400 0.087 0.000 0.921 5 E CB 1.314 31.051 29.700 0.062 0.000 1.034 5 E HN 0.201 nan 8.360 nan 0.000 0.468 6 V N -0.213 119.739 119.914 0.062 0.000 3.159 6 V HA 0.151 4.272 4.120 0.002 0.000 0.234 6 V C 0.778 176.876 176.094 0.006 0.000 1.313 6 V CA -0.104 62.232 62.300 0.061 0.000 1.271 6 V CB 0.760 32.605 31.823 0.037 0.000 1.053 6 V HN 0.200 nan 8.190 nan 0.000 0.476 7 L N 3.366 124.540 121.223 -0.081 0.000 2.367 7 L HA 0.409 4.750 4.340 0.002 0.000 0.275 7 L C -0.475 176.252 176.870 -0.239 0.000 1.129 7 L CA 0.776 55.451 54.840 -0.276 0.000 0.839 7 L CB -0.030 41.813 42.059 -0.359 0.000 1.133 7 L HN 0.787 nan 8.230 nan 0.000 0.453 8 H N 2.704 121.572 119.070 -0.336 0.000 3.005 8 H HA 0.378 4.935 4.556 0.002 0.000 0.311 8 H C -1.049 174.088 175.328 -0.318 0.000 1.366 8 H CA -1.085 54.763 56.048 -0.333 0.000 1.210 8 H CB 0.459 30.087 29.762 -0.222 0.000 1.894 8 H HN 0.368 nan 8.280 nan 0.000 0.520 9 M N 1.331 120.799 119.600 -0.220 0.000 2.198 9 M HA 0.177 4.659 4.480 0.002 0.000 0.315 9 M C 0.272 176.608 176.300 0.060 0.000 1.134 9 M CA -0.275 54.910 55.300 -0.191 0.000 1.171 9 M CB 0.032 32.356 32.600 -0.461 0.000 1.413 9 M HN 0.711 nan 8.290 nan 0.000 0.467 10 N N 1.090 119.843 118.700 0.089 0.000 2.411 10 N HA 0.119 4.860 4.740 0.002 0.000 0.265 10 N C 0.217 175.808 175.510 0.135 0.000 1.266 10 N CA 0.414 53.547 53.050 0.137 0.000 0.889 10 N CB 0.366 38.926 38.487 0.121 0.000 1.069 10 N HN 0.759 nan 8.380 nan 0.000 0.476 17 S N -0.060 115.674 115.700 0.056 0.000 2.584 17 S HA 0.267 4.738 4.470 0.002 0.000 0.270 17 S C 0.854 175.510 174.600 0.093 0.000 1.346 17 S CA -0.415 57.834 58.200 0.081 0.000 1.018 17 S CB 0.105 63.347 63.200 0.071 0.000 0.899 17 S HN 0.837 nan 8.310 nan 0.000 0.542 18 Y N 2.268 122.578 120.300 0.017 0.000 2.224 18 Y HA -0.064 4.487 4.550 0.002 0.000 0.289 18 Y C 2.458 178.375 175.900 0.028 0.000 1.146 18 Y CA 1.829 59.939 58.100 0.016 0.000 1.182 18 Y CB -0.990 37.474 38.460 0.007 0.000 0.983 18 Y HN 0.871 nan 8.280 nan 0.000 0.524 19 A N 0.138 123.035 122.820 0.129 0.000 1.892 19 A HA -0.274 4.047 4.320 0.002 0.000 0.218 19 A C 2.268 179.846 177.584 -0.010 0.000 1.188 19 A CA 2.444 54.521 52.037 0.066 0.000 0.631 19 A CB -1.122 17.933 19.000 0.092 0.000 0.822 19 A HN 0.336 nan 8.150 nan 0.000 0.447 20 K N -0.139 120.260 120.400 -0.001 0.000 2.155 20 K HA -0.026 4.295 4.320 0.002 0.000 0.203 20 K C 1.474 178.063 176.600 -0.019 0.000 1.052 20 K CA 1.449 57.735 56.287 -0.001 0.000 0.948 20 K CB -0.747 31.763 32.500 0.017 0.000 0.728 20 K HN 0.735 nan 8.250 nan 0.000 0.448 21 N N 0.778 119.435 118.700 -0.072 0.000 2.325 21 N HA 0.049 4.790 4.740 0.002 0.000 0.182 21 N C 0.434 175.852 175.510 -0.154 0.000 1.088 21 N CA 0.625 53.626 53.050 -0.081 0.000 0.879 21 N CB 0.366 38.789 38.487 -0.107 0.000 0.983 21 N HN 0.526 nan 8.380 nan 0.000 0.471 22 S N -0.059 115.462 115.700 -0.298 0.000 2.600 22 S HA 0.375 4.846 4.470 0.002 0.000 0.265 22 S C 0.280 174.820 174.600 -0.100 0.000 1.325 22 S CA -0.442 57.552 58.200 -0.344 0.000 1.002 22 S CB 1.882 64.781 63.200 -0.502 0.000 0.921 22 S HN 0.036 nan 8.310 nan 0.000 0.554 23 S N -0.699 114.968 115.700 -0.055 0.000 2.543 23 S HA 0.312 4.783 4.470 0.002 0.000 0.273 23 S C -0.261 174.371 174.600 0.053 0.000 1.152 23 S CA -0.722 57.491 58.200 0.022 0.000 0.910 23 S CB 0.760 63.971 63.200 0.019 0.000 1.105 23 S HN 0.776 nan 8.310 nan 0.000 0.465 24 Y N 4.369 124.667 120.300 -0.003 0.000 2.256 24 Y HA -0.079 4.472 4.550 0.002 0.000 0.288 24 Y C 1.636 177.530 175.900 -0.011 0.000 1.155 24 Y CA 2.089 60.200 58.100 0.018 0.000 1.203 24 Y CB 0.047 38.522 38.460 0.024 0.000 0.980 24 Y HN 0.699 nan 8.280 nan 0.000 0.530 25 N N 0.139 118.871 118.700 0.054 0.000 2.571 25 N HA -0.096 4.646 4.740 0.002 0.000 0.189 25 N C 1.340 176.771 175.510 -0.132 0.000 1.154 25 N CA 0.607 53.648 53.050 -0.015 0.000 0.907 25 N CB -0.107 38.394 38.487 0.023 0.000 0.977 25 N HN 0.362 nan 8.380 nan 0.000 0.449 26 L N -1.250 119.822 121.223 -0.251 0.000 2.187 26 L HA 0.212 4.554 4.340 0.002 0.000 0.197 26 L C 1.002 177.518 176.870 -0.590 0.000 1.090 26 L CA 1.590 56.115 54.840 -0.525 0.000 0.781 26 L CB -0.193 41.383 42.059 -0.805 0.000 0.956 26 L HN -0.064 nan 8.230 nan 0.000 0.463 27 F N -2.357 117.565 119.950 -0.047 0.000 2.577 27 F HA 0.232 4.760 4.527 0.002 0.000 0.276 27 F C 1.974 177.704 175.800 -0.117 0.000 1.032 27 F CA -0.077 57.933 58.000 0.016 0.000 1.297 27 F CB -0.645 38.347 39.000 -0.012 0.000 1.061 27 F HN -0.196 nan 8.300 nan 0.000 0.680 28 L N 0.885 122.053 121.223 -0.093 0.000 2.042 28 L HA -0.216 4.125 4.340 0.002 0.000 0.210 28 L C 2.325 178.869 176.870 -0.543 0.000 1.076 28 L CA 1.526 56.169 54.840 -0.329 0.000 0.749 28 L CB -0.902 40.855 42.059 -0.505 0.000 0.893 28 L HN 0.201 nan 8.230 nan 0.000 0.432 29 I N -1.958 118.203 120.570 -0.681 0.000 2.423 29 I HA -0.219 3.952 4.170 0.002 0.000 0.254 29 I C 2.458 178.461 176.117 -0.189 0.000 1.151 29 I CA 1.373 62.484 61.300 -0.314 0.000 1.421 29 I CB -0.653 37.285 38.000 -0.105 0.000 1.079 29 I HN 0.100 nan 8.210 nan 0.000 0.431 30 R N 1.084 121.424 120.500 -0.267 0.000 2.119 30 R HA 0.148 4.490 4.340 0.002 0.000 0.222 30 R C 2.372 178.516 176.300 -0.260 0.000 1.088 30 R CA 0.950 56.814 56.100 -0.393 0.000 0.984 30 R CB -1.159 28.556 30.300 -0.974 0.000 0.884 30 R HN 0.379 nan 8.270 nan 0.000 0.447 31 V N 1.862 121.700 119.914 -0.127 0.000 2.379 31 V HA -0.196 3.926 4.120 0.002 0.000 0.245 31 V C 2.581 178.687 176.094 0.019 0.000 1.044 31 V CA 1.549 63.867 62.300 0.029 0.000 1.036 31 V CB -0.519 31.406 31.823 0.169 0.000 0.664 31 V HN 0.281 nan 8.190 nan 0.000 0.453 32 K N 0.672 121.071 120.400 -0.002 0.000 2.049 32 K HA -0.245 4.076 4.320 0.002 0.000 0.219 32 K C -0.045 176.560 176.600 0.009 0.000 1.056 32 K CA 2.591 58.899 56.287 0.035 0.000 0.946 32 K CB -1.320 31.237 32.500 0.095 0.000 0.723 32 K HN 0.431 nan 8.250 nan 0.000 0.453 33 P HA -0.124 nan 4.420 nan 0.000 0.218 33 P C 1.503 178.763 177.300 -0.066 0.000 1.148 33 P CA 1.233 64.315 63.100 -0.030 0.000 0.822 33 P CB -0.031 31.652 31.700 -0.030 0.000 0.784 34 V N -0.028 119.830 119.914 -0.092 0.000 2.453 34 V HA -0.171 3.950 4.120 0.002 0.000 0.247 34 V C 2.653 178.700 176.094 -0.077 0.000 1.048 34 V CA 1.192 63.384 62.300 -0.180 0.000 1.049 34 V CB -1.281 30.391 31.823 -0.251 0.000 0.672 34 V HN 0.020 nan 8.190 nan 0.000 0.457 35 L N 0.424 121.650 121.223 0.004 0.000 2.046 35 L HA -0.142 4.199 4.340 0.002 0.000 0.208 35 L C 2.423 179.262 176.870 -0.052 0.000 1.077 35 L CA 1.954 56.819 54.840 0.040 0.000 0.747 35 L CB -0.731 41.369 42.059 0.067 0.000 0.896 35 L HN 0.331 nan 8.230 nan 0.000 0.432 36 E N -0.732 119.439 120.200 -0.048 0.000 2.077 36 E HA -0.306 4.045 4.350 0.002 0.000 0.193 36 E C 2.066 178.626 176.600 -0.066 0.000 0.989 36 E CA 1.571 57.936 56.400 -0.059 0.000 0.800 36 E CB -0.140 29.540 29.700 -0.034 0.000 0.746 36 E HN 0.702 nan 8.360 nan 0.000 0.452 37 Q N 0.494 120.255 119.800 -0.065 0.000 2.083 37 Q HA -0.155 4.187 4.340 0.002 0.000 0.198 37 Q C 2.372 178.339 176.000 -0.054 0.000 0.969 37 Q CA 1.418 57.187 55.803 -0.057 0.000 0.838 37 Q CB -0.209 28.485 28.738 -0.073 0.000 0.900 37 Q HN 0.273 nan 8.270 nan 0.000 0.436 38 C N 0.115 119.374 119.300 -0.069 0.000 2.413 38 C HA -0.135 4.326 4.460 0.002 0.000 0.277 38 C C 2.525 177.441 174.990 -0.122 0.000 1.228 38 C CA 0.941 59.925 59.018 -0.056 0.000 1.731 38 C CB -1.061 26.677 27.740 -0.003 0.000 2.042 38 C HN 0.689 nan 8.230 nan 0.000 0.468 39 I N 0.527 120.965 120.570 -0.219 0.000 2.179 39 I HA -0.232 3.940 4.170 0.002 0.000 0.242 39 I C 2.755 178.855 176.117 -0.027 0.000 1.088 39 I CA 1.477 62.663 61.300 -0.190 0.000 1.357 39 I CB -0.567 37.253 38.000 -0.299 0.000 1.051 39 I HN 0.433 nan 8.210 nan 0.000 0.409 40 Q N 0.596 120.374 119.800 -0.037 0.000 2.135 40 Q HA -0.237 4.104 4.340 0.002 0.000 0.204 40 Q C 2.034 178.038 176.000 0.005 0.000 0.981 40 Q CA 1.560 57.359 55.803 -0.006 0.000 0.856 40 Q CB -0.322 28.407 28.738 -0.015 0.000 0.902 40 Q HN 0.628 nan 8.270 nan 0.000 0.425 41 E N 0.329 120.530 120.200 0.001 0.000 2.106 41 E HA -0.100 4.251 4.350 0.002 0.000 0.192 41 E C 2.243 178.853 176.600 0.016 0.000 0.984 41 E CA 0.419 56.827 56.400 0.014 0.000 0.806 41 E CB -0.075 29.640 29.700 0.025 0.000 0.750 41 E HN 0.276 nan 8.360 nan 0.000 0.458 42 L N 0.714 121.945 121.223 0.014 0.000 2.017 42 L HA -0.211 4.130 4.340 0.002 0.000 0.208 42 L C 2.471 179.311 176.870 -0.049 0.000 1.073 42 L CA 0.997 55.833 54.840 -0.006 0.000 0.745 42 L CB -0.301 41.759 42.059 0.002 0.000 0.894 42 L HN 0.151 nan 8.230 nan 0.000 0.432 43 L N -0.901 120.320 121.223 -0.004 0.000 2.083 43 L HA -0.215 4.127 4.340 0.002 0.000 0.209 43 L C 2.688 179.546 176.870 -0.020 0.000 1.083 43 L CA 1.264 56.095 54.840 -0.016 0.000 0.752 43 L CB -0.467 41.621 42.059 0.049 0.000 0.899 43 L HN 0.167 nan 8.230 nan 0.000 0.433 44 R N -0.171 120.327 120.500 -0.004 0.000 2.148 44 R HA -0.037 4.304 4.340 0.002 0.000 0.223 44 R C 2.308 178.607 176.300 -0.002 0.000 1.088 44 R CA 1.016 57.116 56.100 -0.000 0.000 0.985 44 R CB -0.340 29.965 30.300 0.008 0.000 0.880 44 R HN 0.323 nan 8.270 nan 0.000 0.451 45 A N 1.065 123.883 122.820 -0.004 0.000 2.168 45 A HA -0.116 4.205 4.320 0.002 0.000 0.215 45 A C 0.619 178.198 177.584 -0.009 0.000 1.152 45 A CA 0.582 52.620 52.037 0.001 0.000 0.716 45 A CB -0.294 18.714 19.000 0.012 0.000 0.794 45 A HN 0.477 nan 8.150 nan 0.000 0.465 46 N N -1.691 116.991 118.700 -0.029 0.000 2.738 46 N HA -0.134 4.607 4.740 0.002 0.000 0.249 46 N C -0.790 174.704 175.510 -0.027 0.000 1.047 46 N CA 0.330 53.360 53.050 -0.033 0.000 0.707 46 N CB -1.933 36.545 38.487 -0.015 0.000 0.937 46 N HN 0.254 nan 8.380 nan 0.000 0.545 47 L N 0.691 121.891 121.223 -0.039 0.000 2.483 47 L HA 0.236 4.577 4.340 0.002 0.000 0.276 47 L C -1.219 175.676 176.870 0.041 0.000 1.213 47 L CA -0.727 54.123 54.840 0.016 0.000 0.843 47 L CB -0.267 41.835 42.059 0.072 0.000 1.107 47 L HN 0.221 nan 8.230 nan 0.000 0.487 48 P HA -0.008 nan 4.420 nan 0.000 0.262 48 P C -0.113 177.263 177.300 0.127 0.000 1.182 48 P CA 0.269 63.405 63.100 0.060 0.000 0.761 48 P CB 0.328 32.049 31.700 0.034 0.000 0.795 49 N N 0.801 119.546 118.700 0.075 0.000 2.900 49 N HA -0.225 4.516 4.740 0.002 0.000 0.240 49 N C 1.105 176.639 175.510 0.039 0.000 0.953 49 N CA 0.961 54.062 53.050 0.084 0.000 0.950 49 N CB -1.915 36.639 38.487 0.113 0.000 1.102 49 N HN 0.465 nan 8.380 nan 0.000 0.593 50 I N 1.213 121.721 120.570 -0.104 0.000 2.423 50 I HA -0.186 3.985 4.170 0.002 0.000 0.254 50 I C 1.255 177.235 176.117 -0.229 0.000 1.151 50 I CA 1.429 62.419 61.300 -0.516 0.000 1.421 50 I CB -0.000 37.526 38.000 -0.788 0.000 1.079 50 I HN 0.166 nan 8.210 nan 0.000 0.431 51 N N 0.948 119.590 118.700 -0.096 0.000 2.398 51 N HA -0.041 4.700 4.740 0.002 0.000 0.188 51 N C 1.568 177.083 175.510 0.007 0.000 1.122 51 N CA 0.888 53.922 53.050 -0.026 0.000 0.866 51 N CB 0.137 38.613 38.487 -0.018 0.000 0.970 51 N HN 0.439 nan 8.380 nan 0.000 0.462 52 K N 0.306 120.714 120.400 0.014 0.000 2.102 52 K HA 0.175 4.496 4.320 0.002 0.000 0.206 52 K C 0.937 177.575 176.600 0.062 0.000 1.031 52 K CA 0.652 56.962 56.287 0.037 0.000 0.962 52 K CB -0.298 32.228 32.500 0.042 0.000 0.811 52 K HN 0.241 nan 8.250 nan 0.000 0.453 53 C N 1.046 120.398 119.300 0.087 0.000 2.432 53 C HA 0.719 5.181 4.460 0.002 0.000 0.334 53 C C -1.417 173.692 174.990 0.197 0.000 1.155 53 C CA -1.404 57.700 59.018 0.143 0.000 1.335 53 C CB -0.801 27.027 27.740 0.146 0.000 1.964 53 C HN 0.483 nan 8.230 nan 0.000 0.444 54 F N 5.977 125.948 119.950 0.035 0.000 2.404 54 F HA 0.452 4.981 4.527 0.002 0.000 0.359 54 F C 0.399 176.323 175.800 0.208 0.000 1.134 54 F CA -0.097 57.905 58.000 0.003 0.000 1.160 54 F CB 0.358 39.328 39.000 -0.051 0.000 1.186 54 F HN 0.514 nan 8.300 nan 0.000 0.526 55 K N 5.275 126.129 120.400 0.757 0.000 2.234 55 K HA 0.615 4.936 4.320 0.002 0.000 0.277 55 K C -1.177 175.729 176.600 0.510 0.000 1.038 55 K CA -0.627 55.973 56.287 0.522 0.000 0.888 55 K CB 1.859 34.553 32.500 0.324 0.000 1.091 55 K HN 0.324 nan 8.250 nan 0.000 0.467 56 V N 1.414 121.578 119.914 0.418 0.000 2.709 56 V HA 0.571 4.692 4.120 0.002 0.000 0.308 56 V C 0.045 176.285 176.094 0.243 0.000 1.062 56 V CA -1.049 61.467 62.300 0.361 0.000 0.901 56 V CB 2.141 34.180 31.823 0.359 0.000 1.003 56 V HN 0.912 nan 8.190 nan 0.000 0.425 57 G N 0.890 109.748 108.800 0.098 0.000 2.461 57 G HA2 0.588 4.549 3.960 0.002 0.000 0.323 57 G HA3 0.588 4.549 3.960 0.002 0.000 0.323 57 G C -1.622 173.367 174.900 0.148 0.000 1.229 57 G CA -0.295 44.881 45.100 0.127 0.000 0.941 57 G HN 0.632 nan 8.290 nan 0.000 0.477 58 D N 1.875 122.404 120.400 0.215 0.000 2.392 58 D HA 0.343 4.984 4.640 0.002 0.000 0.228 58 D C -0.016 176.400 176.300 0.194 0.000 1.074 58 D CA -0.379 53.748 54.000 0.211 0.000 0.838 58 D CB 0.947 41.876 40.800 0.215 0.000 1.067 58 D HN 0.143 nan 8.370 nan 0.000 0.511 59 L N 3.929 125.235 121.223 0.138 0.000 2.264 59 L HA 0.558 4.899 4.340 0.002 0.000 0.287 59 L C 1.009 178.022 176.870 0.238 0.000 1.039 59 L CA -0.730 54.223 54.840 0.188 0.000 0.829 59 L CB 1.225 43.320 42.059 0.060 0.000 1.211 59 L HN 0.774 nan 8.230 nan 0.000 0.427 60 G N 1.896 110.843 108.800 0.245 0.000 2.467 60 G HA2 -0.230 3.731 3.960 0.002 0.000 0.242 60 G HA3 -0.230 3.731 3.960 0.002 0.000 0.242 60 G C 0.685 175.617 174.900 0.053 0.000 1.127 60 G CA -0.076 45.113 45.100 0.150 0.000 0.924 60 G HN 0.894 nan 8.290 nan 0.000 0.499 61 C N -1.508 117.809 119.300 0.028 0.000 2.432 61 C HA 0.523 4.984 4.460 0.002 0.000 0.282 61 C C 2.574 177.516 174.990 -0.080 0.000 1.388 61 C CA 0.951 59.972 59.018 0.005 0.000 1.777 61 C CB -1.376 26.364 27.740 -0.001 0.000 1.882 61 C HN 2.565 nan 8.230 nan 0.000 0.520 62 A N 0.647 123.354 122.820 -0.187 0.000 5.585 62 A HA -0.018 4.303 4.320 0.002 0.000 0.295 62 A C 0.509 177.933 177.584 -0.268 0.000 1.985 62 A CA 1.415 53.288 52.037 -0.274 0.000 0.716 62 A CB -2.175 16.631 19.000 -0.323 0.000 1.237 62 A HN 1.330 nan 8.150 nan 0.000 0.371 63 S N -1.605 114.011 115.700 -0.140 0.000 2.720 63 S HA 0.865 5.336 4.470 0.002 0.000 0.287 63 S C 0.441 175.102 174.600 0.101 0.000 1.168 63 S CA 0.569 58.723 58.200 -0.076 0.000 0.832 63 S CB 1.227 64.367 63.200 -0.101 0.000 1.166 63 S HN 2.906 nan 8.310 nan 0.000 0.493 64 G N 1.081 109.954 108.800 0.121 0.000 2.610 64 G HA2 -0.061 3.900 3.960 0.002 0.000 0.304 64 G HA3 -0.061 3.900 3.960 0.002 0.000 0.304 64 G C -2.774 172.260 174.900 0.223 0.000 1.309 64 G CA -0.380 44.824 45.100 0.173 0.000 0.906 64 G HN 0.501 nan 8.290 nan 0.000 0.521 65 P HA -0.093 nan 4.420 nan 0.000 0.216 65 P C 1.762 179.204 177.300 0.236 0.000 1.153 65 P CA 1.652 64.879 63.100 0.212 0.000 0.858 65 P CB -0.065 31.712 31.700 0.130 0.000 0.789 66 N N -1.246 117.582 118.700 0.213 0.000 2.137 66 N HA -0.121 4.620 4.740 0.002 0.000 0.190 66 N C 1.613 177.230 175.510 0.179 0.000 1.017 66 N CA 1.615 54.805 53.050 0.233 0.000 0.859 66 N CB -1.297 37.347 38.487 0.262 0.000 1.002 66 N HN 0.185 nan 8.380 nan 0.000 0.428 67 T N 0.603 115.215 114.554 0.097 0.000 2.622 67 T HA -0.096 4.256 4.350 0.002 0.000 0.266 67 T C 1.688 176.271 174.700 -0.194 0.000 1.047 67 T CA 1.149 63.194 62.100 -0.091 0.000 1.159 67 T CB -0.521 68.192 68.868 -0.260 0.000 0.863 67 T HN 0.140 nan 8.240 nan 0.000 0.422 68 F N 1.777 121.694 119.950 -0.055 0.000 2.171 68 F HA -0.064 4.464 4.527 0.002 0.000 0.300 68 F C 2.890 178.711 175.800 0.034 0.000 1.090 68 F CA 0.796 58.718 58.000 -0.129 0.000 1.293 68 F CB -0.769 38.170 39.000 -0.101 0.000 1.013 68 F HN 0.075 nan 8.300 nan 0.000 0.486 69 S N -0.809 115.047 115.700 0.260 0.000 2.368 69 S HA -0.172 4.299 4.470 0.002 0.000 0.225 69 S C 2.131 176.870 174.600 0.233 0.000 1.030 69 S CA 1.750 60.092 58.200 0.237 0.000 0.999 69 S CB -0.642 62.748 63.200 0.317 0.000 0.844 69 S HN 0.366 nan 8.310 nan 0.000 0.459 70 T N 2.243 116.906 114.554 0.182 0.000 2.708 70 T HA -0.056 4.296 4.350 0.002 0.000 0.266 70 T C 1.978 176.708 174.700 0.050 0.000 1.037 70 T CA 1.230 63.388 62.100 0.096 0.000 1.146 70 T CB -0.424 68.490 68.868 0.077 0.000 0.865 70 T HN 0.180 nan 8.240 nan 0.000 0.435 71 V N 1.461 121.396 119.914 0.035 0.000 2.255 71 V HA -0.223 3.899 4.120 0.002 0.000 0.247 71 V C 2.647 178.841 176.094 0.168 0.000 1.051 71 V CA 1.736 64.066 62.300 0.050 0.000 1.018 71 V CB -0.588 31.180 31.823 -0.092 0.000 0.641 71 V HN 0.375 nan 8.190 nan 0.000 0.445 72 R N -0.174 120.483 120.500 0.263 0.000 2.094 72 R HA -0.217 4.124 4.340 0.002 0.000 0.239 72 R C 2.155 178.523 176.300 0.115 0.000 1.137 72 R CA 2.159 58.403 56.100 0.240 0.000 0.943 72 R CB -0.607 29.830 30.300 0.229 0.000 0.850 72 R HN 0.531 nan 8.270 nan 0.000 0.433 73 D N 0.380 120.842 120.400 0.104 0.000 2.116 73 D HA -0.171 4.470 4.640 0.002 0.000 0.193 73 D C 1.876 178.182 176.300 0.010 0.000 0.998 73 D CA 1.218 55.260 54.000 0.069 0.000 0.836 73 D CB -0.255 40.615 40.800 0.115 0.000 0.951 73 D HN 0.239 nan 8.370 nan 0.000 0.449 74 I N 0.190 120.757 120.570 -0.004 0.000 2.127 74 I HA -0.261 3.911 4.170 0.002 0.000 0.241 74 I C 2.438 178.495 176.117 -0.100 0.000 1.075 74 I CA 0.752 62.013 61.300 -0.065 0.000 1.334 74 I CB -0.326 37.655 38.000 -0.032 0.000 1.040 74 I HN -0.084 nan 8.210 nan 0.000 0.405 75 V N 0.392 120.292 119.914 -0.024 0.000 2.295 75 V HA -0.315 3.806 4.120 0.002 0.000 0.246 75 V C 2.430 178.501 176.094 -0.038 0.000 1.049 75 V CA 1.932 64.220 62.300 -0.021 0.000 1.024 75 V CB -0.812 31.054 31.823 0.072 0.000 0.648 75 V HN 0.478 nan 8.190 nan 0.000 0.447 76 Q N -0.103 119.687 119.800 -0.017 0.000 2.124 76 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 76 Q C 2.474 178.448 176.000 -0.044 0.000 0.977 76 Q CA 1.883 57.672 55.803 -0.024 0.000 0.850 76 Q CB -0.285 28.447 28.738 -0.010 0.000 0.901 76 Q HN 0.641 nan 8.270 nan 0.000 0.429 77 S N 0.984 116.647 115.700 -0.063 0.000 2.359 77 S HA -0.147 4.324 4.470 0.002 0.000 0.224 77 S C 1.960 176.498 174.600 -0.104 0.000 1.035 77 S CA 1.082 59.231 58.200 -0.085 0.000 1.018 77 S CB -0.259 62.871 63.200 -0.116 0.000 0.876 77 S HN 0.287 nan 8.310 nan 0.000 0.448 78 I N 1.676 122.152 120.570 -0.156 0.000 2.286 78 I HA -0.177 3.994 4.170 0.002 0.000 0.248 78 I C 1.150 177.230 176.117 -0.060 0.000 1.115 78 I CA 1.158 62.366 61.300 -0.153 0.000 1.392 78 I CB -0.285 37.549 38.000 -0.277 0.000 1.065 78 I HN 0.146 nan 8.210 nan 0.000 0.418 79 D N 0.544 120.913 120.400 -0.052 0.000 2.328 79 D HA 0.021 4.662 4.640 0.002 0.000 0.221 79 D C 0.553 176.840 176.300 -0.022 0.000 1.072 79 D CA 0.249 54.233 54.000 -0.027 0.000 0.850 79 D CB -0.129 40.657 40.800 -0.025 0.000 0.922 79 D HN 0.032 nan 8.370 nan 0.000 0.516 80 K N 0.673 121.058 120.400 -0.025 0.000 2.383 80 K HA 0.198 4.520 4.320 0.002 0.000 0.286 80 K C -0.223 176.370 176.600 -0.012 0.000 1.051 80 K CA -0.083 56.193 56.287 -0.019 0.000 0.974 80 K CB 0.632 33.118 32.500 -0.022 0.000 0.968 80 K HN -0.246 nan 8.250 nan 0.000 0.475 93 T N 2.443 117.037 114.554 0.066 0.000 2.918 93 T HA 0.460 4.811 4.350 0.002 0.000 0.302 93 T C 0.568 175.329 174.700 0.102 0.000 1.045 93 T CA 0.094 62.233 62.100 0.065 0.000 1.114 93 T CB 0.301 69.202 68.868 0.056 0.000 0.965 93 T HN 0.242 nan 8.240 nan 0.000 0.540 94 I N 2.655 123.276 120.570 0.084 0.000 2.389 94 I HA 0.326 4.497 4.170 0.002 0.000 0.288 94 I C 0.158 176.326 176.117 0.084 0.000 0.999 94 I CA -0.569 60.790 61.300 0.099 0.000 1.129 94 I CB 1.614 39.643 38.000 0.048 0.000 1.288 94 I HN 0.461 nan 8.210 nan 0.000 0.444 95 Q N 7.133 126.999 119.800 0.110 0.000 2.368 95 Q HA 0.561 4.903 4.340 0.002 0.000 0.263 95 Q C -1.328 174.669 176.000 -0.004 0.000 1.009 95 Q CA -0.551 55.256 55.803 0.006 0.000 0.818 95 Q CB 1.493 30.236 28.738 0.010 0.000 1.239 95 Q HN 0.633 nan 8.270 nan 0.000 0.464 96 I N 4.182 124.700 120.570 -0.088 0.000 2.354 96 I HA 0.319 4.491 4.170 0.002 0.000 0.292 96 I C -0.943 175.103 176.117 -0.119 0.000 0.989 96 I CA -0.680 60.621 61.300 0.002 0.000 1.188 96 I CB 0.898 38.925 38.000 0.046 0.000 1.342 96 I HN 0.528 nan 8.210 nan 0.000 0.457 97 F N 6.596 126.614 119.950 0.113 0.000 2.388 97 F HA 0.437 4.965 4.527 0.002 0.000 0.358 97 F C -0.025 175.902 175.800 0.212 0.000 1.122 97 F CA -0.584 57.530 58.000 0.190 0.000 1.056 97 F CB 0.890 40.079 39.000 0.315 0.000 1.155 97 F HN 0.144 nan 8.300 nan 0.000 0.461 98 L N 4.524 125.955 121.223 0.346 0.000 2.281 98 L HA 0.324 4.665 4.340 0.002 0.000 0.285 98 L C 0.104 177.203 176.870 0.382 0.000 1.074 98 L CA -0.318 54.712 54.840 0.316 0.000 0.817 98 L CB 0.625 42.857 42.059 0.290 0.000 1.168 98 L HN 0.649 nan 8.230 nan 0.000 0.434 99 N N 3.190 122.078 118.700 0.314 0.000 2.321 99 N HA 0.376 5.117 4.740 0.002 0.000 0.299 99 N C -1.712 173.918 175.510 0.199 0.000 1.048 99 N CA -0.302 52.901 53.050 0.254 0.000 0.836 99 N CB 2.622 41.214 38.487 0.175 0.000 1.269 99 N HN 0.683 nan 8.380 nan 0.000 0.486 100 D N 2.100 122.626 120.400 0.211 0.000 2.692 100 D HA 0.286 4.927 4.640 0.002 0.000 0.303 100 D C -0.371 175.866 176.300 -0.107 0.000 1.278 100 D CA -0.442 53.538 54.000 -0.033 0.000 0.852 100 D CB 1.650 42.324 40.800 -0.211 0.000 1.375 100 D HN 0.399 nan 8.370 nan 0.000 0.453 101 L N 1.307 122.405 121.223 -0.209 0.000 2.482 101 L HA 0.036 4.377 4.340 0.002 0.000 0.273 101 L C 1.461 178.279 176.870 -0.088 0.000 1.228 101 L CA -0.177 54.535 54.840 -0.213 0.000 0.827 101 L CB 0.149 42.107 42.059 -0.169 0.000 1.099 101 L HN 0.462 nan 8.230 nan 0.000 0.494 102 F N -0.414 119.554 119.950 0.031 0.000 2.373 102 F HA -0.144 4.384 4.527 0.002 0.000 0.300 102 F C 1.832 177.661 175.800 0.047 0.000 1.080 102 F CA 1.024 59.056 58.000 0.053 0.000 1.417 102 F CB -0.233 38.770 39.000 0.006 0.000 1.070 102 F HN 0.518 nan 8.300 nan 0.000 0.546 103 Q N -0.333 119.550 119.800 0.139 0.000 2.175 103 Q HA 0.094 4.435 4.340 0.002 0.000 0.225 103 Q C -0.108 175.805 176.000 -0.145 0.000 0.837 103 Q CA -0.330 55.473 55.803 0.000 0.000 1.032 103 Q CB 0.028 28.739 28.738 -0.045 0.000 1.137 103 Q HN 0.252 nan 8.270 nan 0.000 0.483 104 N N 1.145 119.768 118.700 -0.128 0.000 2.444 104 N HA -0.068 4.673 4.740 0.002 0.000 0.255 104 N C -0.454 174.851 175.510 -0.342 0.000 1.255 104 N CA 0.105 52.952 53.050 -0.338 0.000 0.933 104 N CB 0.769 38.898 38.487 -0.597 0.000 1.143 104 N HN -0.133 nan 8.380 nan 0.000 0.453 105 D N 2.533 122.703 120.400 -0.382 0.000 2.551 105 D HA 0.092 4.733 4.640 0.002 0.000 0.223 105 D C 0.200 176.280 176.300 -0.366 0.000 1.144 105 D CA -0.013 53.823 54.000 -0.273 0.000 1.025 105 D CB -0.694 39.992 40.800 -0.190 0.000 1.085 105 D HN 0.440 nan 8.370 nan 0.000 0.506 106 F N 1.197 120.969 119.950 -0.297 0.000 2.234 106 F HA -0.062 4.466 4.527 0.002 0.000 0.296 106 F C 2.144 177.536 175.800 -0.679 0.000 1.089 106 F CA 0.402 58.068 58.000 -0.556 0.000 1.343 106 F CB -0.276 38.323 39.000 -0.669 0.000 1.040 106 F HN 0.230 nan 8.300 nan 0.000 0.498 107 N N 0.048 118.615 118.700 -0.221 0.000 2.137 107 N HA -0.195 4.546 4.740 0.002 0.000 0.190 107 N C 2.062 177.567 175.510 -0.009 0.000 1.017 107 N CA 1.711 54.702 53.050 -0.098 0.000 0.859 107 N CB -0.538 37.942 38.487 -0.011 0.000 1.002 107 N HN 0.325 nan 8.380 nan 0.000 0.428 108 S N -0.964 114.717 115.700 -0.032 0.000 2.414 108 S HA 0.026 4.497 4.470 0.002 0.000 0.227 108 S C 2.061 176.726 174.600 0.109 0.000 1.022 108 S CA 0.538 58.759 58.200 0.036 0.000 0.958 108 S CB -0.465 62.743 63.200 0.013 0.000 0.797 108 S HN 0.021 nan 8.310 nan 0.000 0.493 109 V N 1.261 121.209 119.914 0.058 0.000 2.295 109 V HA -0.080 4.042 4.120 0.002 0.000 0.246 109 V C 2.352 178.686 176.094 0.400 0.000 1.049 109 V CA 1.650 64.055 62.300 0.176 0.000 1.024 109 V CB -1.010 30.782 31.823 -0.051 0.000 0.648 109 V HN 0.421 nan 8.190 nan 0.000 0.447 110 F N 0.665 120.698 119.950 0.138 0.000 2.234 110 F HA -0.047 4.481 4.527 0.002 0.000 0.299 110 F C 2.272 178.145 175.800 0.122 0.000 1.087 110 F CA 0.908 58.982 58.000 0.124 0.000 1.340 110 F CB -0.853 38.214 39.000 0.112 0.000 1.031 110 F HN 0.182 nan 8.300 nan 0.000 0.500 111 K N -0.081 120.505 120.400 0.309 0.000 2.217 111 K HA -0.016 4.305 4.320 0.002 0.000 0.202 111 K C 1.851 178.542 176.600 0.152 0.000 1.051 111 K CA 0.570 56.973 56.287 0.194 0.000 0.952 111 K CB -0.131 32.453 32.500 0.140 0.000 0.736 111 K HN 0.257 nan 8.250 nan 0.000 0.453 112 L N 0.790 122.122 121.223 0.182 0.000 2.558 112 L HA 0.010 4.351 4.340 0.002 0.000 0.225 112 L C 1.799 178.713 176.870 0.073 0.000 1.128 112 L CA 0.093 54.974 54.840 0.069 0.000 0.868 112 L CB -0.066 41.969 42.059 -0.041 0.000 1.006 112 L HN 0.139 nan 8.230 nan 0.000 0.454 113 L N 0.267 121.605 121.223 0.192 0.000 2.046 113 L HA -0.147 4.194 4.340 0.002 0.000 0.208 113 L C -0.185 176.712 176.870 0.045 0.000 1.077 113 L CA 1.456 56.335 54.840 0.066 0.000 0.747 113 L CB -1.515 40.538 42.059 -0.009 0.000 0.896 113 L HN 0.243 nan 8.230 nan 0.000 0.432 114 P HA -0.167 nan 4.420 nan 0.000 0.215 114 P C 1.812 179.194 177.300 0.136 0.000 1.153 114 P CA 1.888 65.104 63.100 0.192 0.000 0.853 114 P CB -0.025 31.755 31.700 0.132 0.000 0.788 115 S N -1.523 114.215 115.700 0.064 0.000 2.371 115 S HA -0.153 4.318 4.470 0.002 0.000 0.224 115 S C 1.928 176.521 174.600 -0.012 0.000 1.029 115 S CA 0.505 58.713 58.200 0.013 0.000 0.978 115 S CB -1.848 61.336 63.200 -0.027 0.000 0.833 115 S HN 0.009 nan 8.310 nan 0.000 0.466 116 F N 2.051 121.894 119.950 -0.179 0.000 2.087 116 F HA -0.195 4.333 4.527 0.002 0.000 0.299 116 F C 2.133 177.907 175.800 -0.045 0.000 1.100 116 F CA 1.610 59.496 58.000 -0.189 0.000 1.226 116 F CB -0.670 38.194 39.000 -0.226 0.000 0.983 116 F HN 0.122 nan 8.300 nan 0.000 0.479 117 Y N 0.522 120.866 120.300 0.074 0.000 2.181 117 Y HA -0.149 4.402 4.550 0.002 0.000 0.288 117 Y C 2.643 178.477 175.900 -0.111 0.000 1.146 117 Y CA 1.603 59.691 58.100 -0.018 0.000 1.164 117 Y CB -0.969 37.539 38.460 0.082 0.000 0.982 117 Y HN 0.031 nan 8.280 nan 0.000 0.515 118 R N -0.179 120.370 120.500 0.081 0.000 2.081 118 R HA -0.152 4.189 4.340 0.002 0.000 0.235 118 R C 1.773 178.032 176.300 -0.069 0.000 1.131 118 R CA 1.464 57.566 56.100 0.004 0.000 0.960 118 R CB -0.368 29.937 30.300 0.008 0.000 0.856 118 R HN 0.334 nan 8.270 nan 0.000 0.436 119 N N 0.960 119.581 118.700 -0.131 0.000 2.244 119 N HA -0.114 4.627 4.740 0.002 0.000 0.183 119 N C 1.736 177.107 175.510 -0.232 0.000 1.016 119 N CA 0.706 53.650 53.050 -0.176 0.000 0.866 119 N CB -0.186 38.181 38.487 -0.201 0.000 0.980 119 N HN 0.176 nan 8.380 nan 0.000 0.430 120 L N 0.859 121.879 121.223 -0.338 0.000 2.083 120 L HA -0.121 4.220 4.340 0.002 0.000 0.209 120 L C 2.229 179.017 176.870 -0.137 0.000 1.083 120 L CA 1.385 56.046 54.840 -0.299 0.000 0.752 120 L CB -0.098 41.756 42.059 -0.340 0.000 0.899 120 L HN 0.262 nan 8.230 nan 0.000 0.433 121 E N -0.316 119.830 120.200 -0.091 0.000 2.158 121 E HA -0.211 4.140 4.350 0.002 0.000 0.191 121 E C 2.056 178.623 176.600 -0.056 0.000 0.982 121 E CA 0.709 57.075 56.400 -0.056 0.000 0.823 121 E CB 0.250 29.928 29.700 -0.035 0.000 0.766 121 E HN 0.397 nan 8.360 nan 0.000 0.468 122 K N 0.222 120.582 120.400 -0.066 0.000 2.103 122 K HA -0.072 4.249 4.320 0.002 0.000 0.204 122 K C 2.115 178.678 176.600 -0.062 0.000 1.052 122 K CA 0.884 57.137 56.287 -0.058 0.000 0.945 122 K CB 0.158 32.624 32.500 -0.057 0.000 0.722 122 K HN 0.051 nan 8.250 nan 0.000 0.443 123 E N 0.764 120.915 120.200 -0.080 0.000 2.008 123 E HA -0.107 4.244 4.350 0.002 0.000 0.191 123 E C 1.501 178.065 176.600 -0.060 0.000 0.986 123 E CA 1.192 57.547 56.400 -0.075 0.000 0.807 123 E CB -0.059 29.584 29.700 -0.095 0.000 0.766 123 E HN 0.284 nan 8.360 nan 0.000 0.450 124 N N -1.250 117.413 118.700 -0.062 0.000 2.388 124 N HA 0.049 4.790 4.740 0.002 0.000 0.176 124 N C 1.266 176.754 175.510 -0.036 0.000 1.062 124 N CA 1.002 54.025 53.050 -0.046 0.000 0.895 124 N CB 1.023 39.484 38.487 -0.044 0.000 1.018 124 N HN 0.322 nan 8.380 nan 0.000 0.456 125 G N 0.690 109.467 108.800 -0.038 0.000 2.241 125 G HA2 -0.302 3.659 3.960 0.002 0.000 0.244 125 G HA3 -0.302 3.659 3.960 0.002 0.000 0.244 125 G C 0.139 175.022 174.900 -0.027 0.000 0.998 125 G CA -0.281 44.801 45.100 -0.030 0.000 0.621 125 G HN 0.205 nan 8.290 nan 0.000 0.519 126 R N 2.003 122.487 120.500 -0.027 0.000 3.252 126 R HA 0.271 4.612 4.340 0.002 0.000 0.333 126 R C 1.223 177.509 176.300 -0.023 0.000 0.722 126 R CA 1.373 57.461 56.100 -0.019 0.000 1.078 126 R CB -0.564 29.730 30.300 -0.011 0.000 0.898 126 R HN 0.940 nan 8.270 nan 0.000 0.379 127 K N 3.800 124.185 120.400 -0.026 0.000 2.494 127 K HA 0.026 4.347 4.320 0.002 0.000 0.273 127 K C 0.799 177.366 176.600 -0.055 0.000 0.970 127 K CA 0.134 56.400 56.287 -0.036 0.000 0.963 127 K CB 0.175 32.656 32.500 -0.032 0.000 0.913 127 K HN 0.583 nan 8.250 nan 0.000 0.502 128 I N 1.555 122.079 120.570 -0.077 0.000 2.471 128 I HA 0.379 4.550 4.170 0.002 0.000 0.286 128 I C 1.566 177.580 176.117 -0.172 0.000 1.079 128 I CA 1.358 62.569 61.300 -0.149 0.000 1.398 128 I CB 0.879 38.792 38.000 -0.145 0.000 1.403 128 I HN 1.020 nan 8.210 nan 0.000 0.530 129 G N 3.846 112.502 108.800 -0.240 0.000 2.201 129 G HA2 -0.290 3.671 3.960 0.002 0.000 0.212 129 G HA3 -0.290 3.671 3.960 0.002 0.000 0.212 129 G C 0.841 175.683 174.900 -0.097 0.000 0.994 129 G CA 0.354 45.350 45.100 -0.172 0.000 0.644 129 G HN 0.679 nan 8.290 nan 0.000 0.508 130 S N -1.815 113.844 115.700 -0.069 0.000 2.524 130 S HA 0.414 4.886 4.470 0.002 0.000 0.216 130 S C 0.895 175.502 174.600 0.013 0.000 0.987 130 S CA 0.681 58.869 58.200 -0.020 0.000 0.909 130 S CB 0.527 63.721 63.200 -0.010 0.000 0.781 130 S HN 1.401 nan 8.310 nan 0.000 0.521 131 C N 2.341 121.657 119.300 0.026 0.000 2.344 131 C HA 0.694 5.155 4.460 0.002 0.000 0.326 131 C C -0.833 174.242 174.990 0.141 0.000 1.201 131 C CA -1.070 58.018 59.018 0.117 0.000 1.410 131 C CB -0.452 27.422 27.740 0.223 0.000 2.070 131 C HN 0.614 nan 8.230 nan 0.000 0.445 132 L N 7.662 128.938 121.223 0.088 0.000 2.295 132 L HA 0.542 4.884 4.340 0.002 0.000 0.281 132 L C -0.332 176.560 176.870 0.036 0.000 1.018 132 L CA -0.232 54.633 54.840 0.042 0.000 0.841 132 L CB 0.964 42.998 42.059 -0.042 0.000 1.218 132 L HN 0.563 nan 8.230 nan 0.000 0.424 133 I N 2.805 123.462 120.570 0.145 0.000 2.328 133 I HA 0.533 4.704 4.170 0.002 0.000 0.287 133 I C 0.726 176.803 176.117 -0.068 0.000 1.012 133 I CA -0.085 61.234 61.300 0.032 0.000 1.195 133 I CB 1.457 39.479 38.000 0.035 0.000 1.350 133 I HN 0.627 nan 8.210 nan 0.000 0.464 134 G N 4.203 112.920 108.800 -0.139 0.000 3.211 134 G HA2 0.893 4.854 3.960 0.002 0.000 0.262 134 G HA3 0.893 4.854 3.960 0.002 0.000 0.262 134 G C -1.601 173.351 174.900 0.087 0.000 1.352 134 G CA -0.689 44.344 45.100 -0.111 0.000 1.004 134 G HN 0.693 nan 8.290 nan 0.000 0.559 135 A N -1.015 121.897 122.820 0.154 0.000 2.475 135 A HA 0.719 5.040 4.320 0.002 0.000 0.301 135 A C -1.127 176.521 177.584 0.106 0.000 1.059 135 A CA -0.647 51.483 52.037 0.155 0.000 0.710 135 A CB 2.035 21.021 19.000 -0.023 0.000 1.288 135 A HN 0.840 nan 8.150 nan 0.000 0.408 136 M N 3.823 123.486 119.600 0.105 0.000 1.980 136 M HA 0.426 4.907 4.480 0.002 0.000 0.282 136 M C -2.803 173.405 176.300 -0.153 0.000 0.878 136 M CA -2.628 52.681 55.300 0.015 0.000 0.900 136 M CB 1.442 34.092 32.600 0.084 0.000 1.577 136 M HN 0.392 nan 8.290 nan 0.000 0.396 137 P HA 0.737 nan 4.420 nan 0.000 0.277 137 P C -0.078 176.772 177.300 -0.750 0.000 1.240 137 P CA 0.240 63.075 63.100 -0.442 0.000 0.798 137 P CB 1.303 32.736 31.700 -0.444 0.000 0.979 138 G N -0.046 108.198 108.800 -0.928 0.000 2.368 138 G HA2 0.177 4.138 3.960 0.002 0.000 0.302 138 G HA3 0.177 4.138 3.960 0.002 0.000 0.302 138 G C -1.254 173.372 174.900 -0.457 0.000 1.329 138 G CA -0.577 43.974 45.100 -0.915 0.000 0.935 138 G HN 0.532 nan 8.290 nan 0.000 0.590 139 S N -0.597 114.948 115.700 -0.257 0.000 2.528 139 S HA 0.482 4.953 4.470 0.002 0.000 0.277 139 S C 1.421 175.938 174.600 -0.138 0.000 1.297 139 S CA 0.138 58.197 58.200 -0.235 0.000 1.052 139 S CB -0.004 63.166 63.200 -0.050 0.000 0.917 139 S HN 1.434 nan 8.310 nan 0.000 0.492 140 F N 3.922 123.803 119.950 -0.114 0.000 2.771 140 F HA 0.240 4.769 4.527 0.002 0.000 0.299 140 F C 0.483 176.323 175.800 0.066 0.000 1.177 140 F CA -0.322 57.674 58.000 -0.007 0.000 1.450 140 F CB -1.191 37.834 39.000 0.042 0.000 1.114 140 F HN 0.561 nan 8.300 nan 0.000 0.587 141 Y N 1.129 121.679 120.300 0.417 0.000 2.490 141 Y HA 0.256 4.807 4.550 0.002 0.000 0.281 141 Y C 0.920 176.870 175.900 0.084 0.000 1.174 141 Y CA -0.698 57.573 58.100 0.285 0.000 1.295 141 Y CB -0.779 37.813 38.460 0.220 0.000 1.062 141 Y HN 0.153 nan 8.280 nan 0.000 0.522 142 S N -0.772 115.005 115.700 0.129 0.000 2.671 142 S HA 0.526 4.997 4.470 0.002 0.000 0.299 142 S C -0.456 174.090 174.600 -0.090 0.000 1.116 142 S CA -1.310 56.898 58.200 0.013 0.000 0.912 142 S CB 2.008 65.226 63.200 0.030 0.000 1.130 142 S HN 0.212 nan 8.310 nan 0.000 0.501 143 R N -0.021 120.407 120.500 -0.120 0.000 2.538 143 R HA 0.224 4.565 4.340 0.002 0.000 0.282 143 R C -0.103 176.087 176.300 -0.184 0.000 1.009 143 R CA 0.120 56.125 56.100 -0.158 0.000 1.063 143 R CB -0.115 30.116 30.300 -0.115 0.000 0.945 143 R HN 0.809 nan 8.270 nan 0.000 0.414 144 L N 3.969 125.011 121.223 -0.301 0.000 2.717 144 L HA 0.331 4.672 4.340 0.002 0.000 0.239 144 L C -0.545 175.771 176.870 -0.922 0.000 1.086 144 L CA -0.113 54.316 54.840 -0.683 0.000 0.897 144 L CB 0.382 41.820 42.059 -1.035 0.000 1.214 144 L HN 0.486 nan 8.230 nan 0.000 0.508 145 F N -0.627 119.265 119.950 -0.097 0.000 2.588 145 F HA 0.522 5.051 4.527 0.002 0.000 0.310 145 F C -2.392 173.341 175.800 -0.112 0.000 1.082 145 F CA -3.095 54.807 58.000 -0.163 0.000 0.929 145 F CB 0.555 39.424 39.000 -0.219 0.000 1.254 145 F HN -0.347 nan 8.300 nan 0.000 0.455 146 P HA 0.038 nan 4.420 nan 0.000 0.269 146 P C -0.570 176.745 177.300 0.025 0.000 1.217 146 P CA -0.194 62.927 63.100 0.036 0.000 0.783 146 P CB 0.463 32.178 31.700 0.026 0.000 0.898 147 E N 1.538 121.738 120.200 0.001 0.000 2.452 147 E HA -0.096 4.256 4.350 0.002 0.000 0.261 147 E C 0.025 176.610 176.600 -0.025 0.000 0.987 147 E CA 0.384 56.776 56.400 -0.014 0.000 0.926 147 E CB -0.261 29.426 29.700 -0.022 0.000 0.934 147 E HN 0.452 nan 8.360 nan 0.000 0.452 148 E N 0.911 121.089 120.200 -0.035 0.000 2.228 148 E HA -0.240 4.111 4.350 0.002 0.000 0.213 148 E C 0.206 176.756 176.600 -0.082 0.000 1.282 148 E CA 0.643 57.008 56.400 -0.057 0.000 0.707 148 E CB -1.140 28.530 29.700 -0.051 0.000 1.150 148 E HN 0.592 nan 8.360 nan 0.000 0.362 149 S N -1.689 113.953 115.700 -0.095 0.000 2.559 149 S HA 0.239 4.710 4.470 0.002 0.000 0.226 149 S C 0.632 175.104 174.600 -0.214 0.000 1.030 149 S CA -0.520 57.605 58.200 -0.124 0.000 0.956 149 S CB 0.605 63.761 63.200 -0.073 0.000 0.900 149 S HN 0.101 nan 8.310 nan 0.000 0.510 150 M N 1.556 121.019 119.600 -0.229 0.000 2.456 150 M HA 0.457 4.938 4.480 0.002 0.000 0.324 150 M C 0.038 176.213 176.300 -0.208 0.000 1.124 150 M CA -0.269 54.887 55.300 -0.239 0.000 0.959 150 M CB 1.258 33.684 32.600 -0.290 0.000 1.692 150 M HN 0.139 nan 8.290 nan 0.000 0.444 151 H N 0.636 119.734 119.070 0.045 0.000 2.431 151 H HA 0.241 4.798 4.556 0.002 0.000 0.295 151 H C -0.756 174.727 175.328 0.257 0.000 1.038 151 H CA 0.939 57.017 56.048 0.049 0.000 1.360 151 H CB 0.598 30.244 29.762 -0.194 0.000 1.433 151 H HN 0.443 nan 8.280 nan 0.000 0.536 152 F N 0.639 120.737 119.950 0.247 0.000 2.604 152 F HA 0.417 4.945 4.527 0.002 0.000 0.316 152 F C -2.210 173.699 175.800 0.180 0.000 1.136 152 F CA -1.141 57.015 58.000 0.260 0.000 0.989 152 F CB 1.194 40.452 39.000 0.430 0.000 1.258 152 F HN -0.230 nan 8.300 nan 0.000 0.451 153 L N 6.347 127.238 121.223 -0.553 0.000 2.362 153 L HA 0.501 4.842 4.340 0.002 0.000 0.275 153 L C -1.010 175.448 176.870 -0.688 0.000 0.998 153 L CA -0.762 53.800 54.840 -0.464 0.000 0.820 153 L CB 1.987 43.895 42.059 -0.251 0.000 1.270 153 L HN 0.650 nan 8.230 nan 0.000 0.415 154 H N 2.271 121.048 119.070 -0.489 0.000 2.637 154 H HA 0.592 5.150 4.556 0.002 0.000 0.363 154 H C -1.778 173.491 175.328 -0.098 0.000 1.131 154 H CA -0.295 55.571 56.048 -0.305 0.000 1.183 154 H CB 2.362 32.048 29.762 -0.126 0.000 1.637 154 H HN 0.548 nan 8.280 nan 0.000 0.531 155 S N 3.845 119.121 115.700 -0.707 0.000 2.572 155 S HA 0.374 4.845 4.470 0.002 0.000 0.274 155 S C -1.490 172.822 174.600 -0.481 0.000 1.150 155 S CA -0.589 57.321 58.200 -0.483 0.000 0.944 155 S CB 0.571 63.566 63.200 -0.342 0.000 1.071 155 S HN 0.701 nan 8.310 nan 0.000 0.479 156 C N 6.016 125.191 119.300 -0.209 0.000 2.322 156 C HA 0.728 5.189 4.460 0.002 0.000 0.324 156 C C -0.677 174.457 174.990 0.241 0.000 1.249 156 C CA -0.015 59.048 59.018 0.076 0.000 1.453 156 C CB -1.319 26.577 27.740 0.260 0.000 2.145 156 C HN 1.122 nan 8.230 nan 0.000 0.466 157 Y N 3.355 123.659 120.300 0.007 0.000 3.661 157 Y HA -0.216 4.335 4.550 0.002 0.000 0.224 157 Y C 1.151 177.023 175.900 -0.047 0.000 1.342 157 Y CA 1.010 59.148 58.100 0.063 0.000 1.723 157 Y CB -1.677 36.817 38.460 0.058 0.000 1.546 157 Y HN 0.868 nan 8.280 nan 0.000 0.631 158 C N -2.055 117.099 119.300 -0.243 0.000 3.054 158 C HA 0.193 4.654 4.460 0.002 0.000 0.527 158 C C 2.219 177.070 174.990 -0.232 0.000 1.347 158 C CA 0.244 59.200 59.018 -0.103 0.000 2.453 158 C CB -0.510 27.331 27.740 0.169 0.000 3.406 158 C HN 0.556 nan 8.230 nan 0.000 0.562 159 L N 2.684 123.608 121.223 -0.499 0.000 2.456 159 L HA -0.116 4.225 4.340 0.002 0.000 0.224 159 L C 2.622 179.280 176.870 -0.353 0.000 1.148 159 L CA 1.129 55.626 54.840 -0.572 0.000 0.825 159 L CB -0.538 40.813 42.059 -1.180 0.000 0.937 159 L HN 0.647 nan 8.230 nan 0.000 0.450 160 H N -3.064 115.884 119.070 -0.204 0.000 2.495 160 H HA -0.118 4.439 4.556 0.002 0.000 0.287 160 H C 0.110 175.371 175.328 -0.111 0.000 1.033 160 H CA -0.288 55.625 56.048 -0.226 0.000 1.307 160 H CB -0.529 28.997 29.762 -0.393 0.000 1.401 160 H HN 0.241 nan 8.280 nan 0.000 0.555 161 W N 2.340 123.669 121.300 0.049 0.000 2.368 161 W HA 0.294 4.956 4.660 0.003 0.000 0.316 161 W C 0.082 176.763 176.519 0.269 0.000 1.375 161 W CA -0.439 57.002 57.345 0.161 0.000 1.261 161 W CB 0.370 29.873 29.460 0.072 0.000 1.298 161 W HN -0.008 nan 8.180 nan 0.000 0.539 162 L N 2.943 124.421 121.223 0.425 0.000 2.456 162 L HA 0.134 4.475 4.340 0.002 0.000 0.257 162 L C 1.776 178.772 176.870 0.210 0.000 1.162 162 L CA -0.280 54.713 54.840 0.255 0.000 0.808 162 L CB 0.821 42.965 42.059 0.142 0.000 1.136 162 L HN 0.603 nan 8.230 nan 0.000 0.466 163 S N 0.005 115.660 115.700 -0.076 0.000 2.447 163 S HA -0.093 4.379 4.470 0.002 0.000 0.233 163 S C 0.378 174.990 174.600 0.020 0.000 1.006 163 S CA 0.621 58.808 58.200 -0.021 0.000 0.957 163 S CB -0.202 62.866 63.200 -0.220 0.000 0.773 163 S HN 0.759 nan 8.310 nan 0.000 0.507 164 Q N -1.281 118.516 119.800 -0.005 0.000 2.687 164 Q HA 0.606 4.948 4.340 0.002 0.000 0.295 164 Q C -1.540 174.439 176.000 -0.034 0.000 0.920 164 Q CA -1.168 54.631 55.803 -0.006 0.000 0.766 164 Q CB 1.317 30.035 28.738 -0.034 0.000 1.467 164 Q HN -0.048 nan 8.270 nan 0.000 0.415 165 V N 2.241 122.128 119.914 -0.046 0.000 2.599 165 V HA 0.148 4.270 4.120 0.002 0.000 0.300 165 V C -2.015 173.958 176.094 -0.201 0.000 1.034 165 V CA -0.686 61.543 62.300 -0.118 0.000 1.115 165 V CB 0.243 32.018 31.823 -0.080 0.000 0.934 165 V HN 0.663 nan 8.190 nan 0.000 0.485 166 P HA -0.049 nan 4.420 nan 0.000 0.259 166 P C 0.659 177.827 177.300 -0.220 0.000 1.163 166 P CA 0.471 63.347 63.100 -0.374 0.000 0.760 166 P CB 0.304 31.599 31.700 -0.674 0.000 0.762 167 S N 1.727 117.333 115.700 -0.157 0.000 2.803 167 S HA 0.090 4.561 4.470 0.002 0.000 0.226 167 S C 1.047 175.595 174.600 -0.087 0.000 0.962 167 S CA -0.032 58.106 58.200 -0.103 0.000 0.968 167 S CB -0.814 62.337 63.200 -0.082 0.000 0.786 167 S HN 0.537 nan 8.310 nan 0.000 0.527 176 S N 0.948 116.652 115.700 0.007 0.000 2.568 176 S HA 0.576 5.048 4.470 0.002 0.000 0.282 176 S C 0.204 174.819 174.600 0.025 0.000 1.338 176 S CA 0.398 58.606 58.200 0.013 0.000 1.045 176 S CB 0.230 63.434 63.200 0.007 0.000 0.873 176 S HN 1.466 nan 8.310 nan 0.000 0.516 177 V N 3.775 123.706 119.914 0.028 0.000 2.389 177 V HA 0.166 4.287 4.120 0.002 0.000 0.264 177 V C 0.371 176.488 176.094 0.038 0.000 1.049 177 V CA -0.711 61.611 62.300 0.036 0.000 0.932 177 V CB 0.472 32.316 31.823 0.034 0.000 1.011 177 V HN 0.838 nan 8.190 nan 0.000 0.475 178 N N 4.234 122.963 118.700 0.049 0.000 2.767 178 N HA 0.090 4.831 4.740 0.002 0.000 0.238 178 N C -0.191 175.346 175.510 0.045 0.000 1.083 178 N CA -0.172 52.905 53.050 0.046 0.000 0.964 178 N CB 0.352 38.877 38.487 0.064 0.000 1.252 178 N HN 0.409 nan 8.380 nan 0.000 0.512 179 K N 1.209 121.630 120.400 0.035 0.000 2.416 179 K HA 0.349 4.670 4.320 0.002 0.000 0.283 179 K C 1.296 177.918 176.600 0.037 0.000 1.037 179 K CA 0.309 56.620 56.287 0.040 0.000 0.995 179 K CB 0.215 32.733 32.500 0.029 0.000 0.938 179 K HN 0.719 nan 8.250 nan 0.000 0.475 180 G N 1.114 109.948 108.800 0.057 0.000 2.168 180 G HA2 -0.289 3.672 3.960 0.002 0.000 0.263 180 G HA3 -0.289 3.672 3.960 0.002 0.000 0.263 180 G C 0.314 175.246 174.900 0.054 0.000 0.977 180 G CA 0.316 45.449 45.100 0.055 0.000 0.659 180 G HN 0.729 nan 8.290 nan 0.000 0.533 181 C N -0.936 118.397 119.300 0.056 0.000 2.889 181 C HA 0.735 5.196 4.460 0.002 0.000 0.307 181 C C 1.573 176.609 174.990 0.076 0.000 1.251 181 C CA -0.210 58.829 59.018 0.036 0.000 1.593 181 C CB 1.515 29.230 27.740 -0.041 0.000 2.104 181 C HN 0.630 nan 8.230 nan 0.000 0.476 182 I N -0.857 119.768 120.570 0.092 0.000 4.227 182 I HA 0.401 4.572 4.170 0.002 0.000 0.334 182 I C 0.005 176.156 176.117 0.057 0.000 1.341 182 I CA 0.232 61.575 61.300 0.072 0.000 1.123 182 I CB 0.168 38.240 38.000 0.120 0.000 1.097 182 I HN 0.766 nan 8.210 nan 0.000 0.399 183 Y N 0.341 120.483 120.300 -0.263 0.000 2.953 183 Y HA 0.530 5.082 4.550 0.002 0.000 0.321 183 Y C -0.235 175.256 175.900 -0.682 0.000 1.514 183 Y CA -1.235 56.494 58.100 -0.618 0.000 1.091 183 Y CB -0.018 38.124 38.460 -0.530 0.000 1.700 183 Y HN -0.058 nan 8.280 nan 0.000 0.436 184 S N 1.329 116.120 115.700 -1.514 0.000 4.053 184 S HA 0.313 4.784 4.470 0.002 0.000 0.184 184 S C 0.059 173.947 174.600 -1.187 0.000 1.324 184 S CA -0.097 57.511 58.200 -0.986 0.000 0.956 184 S CB -1.997 60.928 63.200 -0.459 0.000 1.503 184 S HN 0.873 nan 8.310 nan 0.000 0.440 185 S N 0.774 115.717 115.700 -1.263 0.000 2.617 185 S HA 0.508 4.979 4.470 0.002 0.000 0.259 185 S C 1.565 175.924 174.600 -0.403 0.000 1.301 185 S CA -0.278 57.410 58.200 -0.855 0.000 0.984 185 S CB 0.407 63.340 63.200 -0.444 0.000 0.954 185 S HN 0.679 nan 8.310 nan 0.000 0.572 186 K N 0.127 120.388 120.400 -0.231 0.000 2.152 186 K HA 0.082 4.403 4.320 0.002 0.000 0.206 186 K C 2.235 178.766 176.600 -0.115 0.000 1.048 186 K CA 1.827 58.029 56.287 -0.141 0.000 0.933 186 K CB -1.610 30.838 32.500 -0.085 0.000 0.721 186 K HN 1.022 nan 8.250 nan 0.000 0.447 187 A N 1.407 124.159 122.820 -0.112 0.000 2.208 187 A HA 0.213 4.534 4.320 0.002 0.000 0.209 187 A C 1.554 179.083 177.584 -0.092 0.000 1.161 187 A CA 0.812 52.800 52.037 -0.081 0.000 0.782 187 A CB -0.555 18.412 19.000 -0.054 0.000 0.816 187 A HN 0.681 nan 8.150 nan 0.000 0.477 188 S N 0.730 116.344 115.700 -0.143 0.000 2.576 188 S HA 0.395 4.866 4.470 0.002 0.000 0.276 188 S C 0.204 174.754 174.600 -0.083 0.000 1.339 188 S CA -0.749 57.374 58.200 -0.127 0.000 1.039 188 S CB 0.641 63.716 63.200 -0.208 0.000 0.902 188 S HN 0.401 nan 8.310 nan 0.000 0.516 189 R N 1.910 122.380 120.500 -0.050 0.000 2.641 189 R HA 0.179 4.520 4.340 0.002 0.000 0.269 189 R C -1.872 174.414 176.300 -0.023 0.000 1.074 189 R CA -1.749 54.334 56.100 -0.029 0.000 1.133 189 R CB -0.688 29.604 30.300 -0.014 0.000 1.029 189 R HN 0.481 nan 8.270 nan 0.000 0.488 190 P HA -0.056 nan 4.420 nan 0.000 0.219 190 P C -1.504 175.798 177.300 0.004 0.000 1.146 190 P CA 1.179 64.274 63.100 -0.008 0.000 0.808 190 P CB -0.464 31.232 31.700 -0.007 0.000 0.779 191 P HA -0.091 nan 4.420 nan 0.000 0.221 191 P C 1.404 178.721 177.300 0.030 0.000 1.150 191 P CA 1.015 64.122 63.100 0.011 0.000 0.800 191 P CB -0.433 31.272 31.700 0.008 0.000 0.787 192 I N -0.271 120.324 120.570 0.041 0.000 2.202 192 I HA -0.189 3.982 4.170 0.002 0.000 0.242 192 I C 2.292 178.496 176.117 0.144 0.000 1.091 192 I CA 1.567 62.928 61.300 0.102 0.000 1.368 192 I CB -1.667 36.371 38.000 0.064 0.000 1.058 192 I HN 0.101 nan 8.210 nan 0.000 0.410 193 Q N 0.643 120.475 119.800 0.053 0.000 2.061 193 Q HA -0.268 4.073 4.340 0.002 0.000 0.204 193 Q C 2.283 178.325 176.000 0.070 0.000 0.984 193 Q CA 1.890 57.728 55.803 0.058 0.000 0.846 193 Q CB -0.237 28.510 28.738 0.015 0.000 0.902 193 Q HN 0.447 nan 8.270 nan 0.000 0.421 194 K N 0.402 120.824 120.400 0.037 0.000 2.057 194 K HA -0.109 4.212 4.320 0.002 0.000 0.206 194 K C 2.092 178.683 176.600 -0.015 0.000 1.050 194 K CA 0.984 57.276 56.287 0.007 0.000 0.935 194 K CB -0.123 32.379 32.500 0.003 0.000 0.715 194 K HN 0.169 nan 8.250 nan 0.000 0.439 195 A N 0.337 123.159 122.820 0.003 0.000 1.908 195 A HA -0.183 4.138 4.320 0.002 0.000 0.218 195 A C 1.942 179.460 177.584 -0.111 0.000 1.181 195 A CA 1.415 53.422 52.037 -0.049 0.000 0.627 195 A CB -0.905 18.069 19.000 -0.044 0.000 0.818 195 A HN 0.441 nan 8.150 nan 0.000 0.445 196 Y N -0.985 119.236 120.300 -0.132 0.000 2.200 196 Y HA -0.124 4.428 4.550 0.002 0.000 0.290 196 Y C 2.266 177.819 175.900 -0.579 0.000 1.137 196 Y CA 1.464 59.433 58.100 -0.219 0.000 1.163 196 Y CB -0.356 38.074 38.460 -0.050 0.000 0.988 196 Y HN 0.354 nan 8.280 nan 0.000 0.518 197 L N 0.270 121.202 121.223 -0.485 0.000 2.017 197 L HA -0.224 4.118 4.340 0.002 0.000 0.208 197 L C 1.762 178.504 176.870 -0.214 0.000 1.073 197 L CA 2.019 56.529 54.840 -0.550 0.000 0.745 197 L CB -0.905 41.042 42.059 -0.186 0.000 0.894 197 L HN 0.089 nan 8.230 nan 0.000 0.432 198 D N -0.847 119.474 120.400 -0.131 0.000 2.149 198 D HA -0.237 4.405 4.640 0.002 0.000 0.198 198 D C 2.107 178.351 176.300 -0.093 0.000 0.990 198 D CA 1.398 55.349 54.000 -0.082 0.000 0.839 198 D CB -0.040 40.718 40.800 -0.069 0.000 0.948 198 D HN 0.452 nan 8.370 nan 0.000 0.460 199 Q N -0.211 119.512 119.800 -0.129 0.000 2.020 199 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 199 Q C 1.966 177.926 176.000 -0.068 0.000 0.982 199 Q CA 1.052 56.781 55.803 -0.122 0.000 0.838 199 Q CB -0.723 27.912 28.738 -0.173 0.000 0.899 199 Q HN 0.249 nan 8.270 nan 0.000 0.423 200 F N 0.573 120.407 119.950 -0.195 0.000 2.120 200 F HA -0.253 4.275 4.527 0.002 0.000 0.300 200 F C 1.983 177.788 175.800 0.009 0.000 1.095 200 F CA 2.141 60.086 58.000 -0.092 0.000 1.249 200 F CB -0.792 38.153 39.000 -0.093 0.000 0.995 200 F HN 0.102 nan 8.300 nan 0.000 0.480 201 T N 0.749 115.276 114.554 -0.045 0.000 2.684 201 T HA -0.228 4.123 4.350 0.002 0.000 0.267 201 T C 1.932 176.575 174.700 -0.096 0.000 1.036 201 T CA 1.983 64.050 62.100 -0.055 0.000 1.148 201 T CB -0.254 68.618 68.868 0.007 0.000 0.863 201 T HN 0.284 nan 8.240 nan 0.000 0.436 202 K N 0.912 121.255 120.400 -0.096 0.000 2.009 202 K HA -0.129 4.192 4.320 0.002 0.000 0.210 202 K C 2.195 178.722 176.600 -0.121 0.000 1.049 202 K CA 1.602 57.831 56.287 -0.097 0.000 0.929 202 K CB -0.274 32.165 32.500 -0.101 0.000 0.714 202 K HN 0.247 nan 8.250 nan 0.000 0.440 203 D N 0.516 120.798 120.400 -0.196 0.000 2.092 203 D HA -0.161 4.480 4.640 0.002 0.000 0.193 203 D C 1.762 178.047 176.300 -0.025 0.000 0.994 203 D CA 1.032 54.849 54.000 -0.306 0.000 0.828 203 D CB -0.333 40.149 40.800 -0.529 0.000 0.963 203 D HN 0.029 nan 8.370 nan 0.000 0.450 204 F N 1.697 121.427 119.950 -0.367 0.000 2.186 204 F HA -0.142 4.386 4.527 0.002 0.000 0.299 204 F C 2.337 178.099 175.800 -0.064 0.000 1.090 204 F CA 1.142 58.940 58.000 -0.335 0.000 1.307 204 F CB -0.707 37.746 39.000 -0.912 0.000 1.019 204 F HN -0.123 nan 8.300 nan 0.000 0.489 205 T N -0.651 113.824 114.554 -0.132 0.000 2.708 205 T HA -0.183 4.168 4.350 0.002 0.000 0.266 205 T C 1.939 176.616 174.700 -0.039 0.000 1.037 205 T CA 2.117 64.138 62.100 -0.133 0.000 1.146 205 T CB -0.681 68.137 68.868 -0.084 0.000 0.865 205 T HN 0.255 nan 8.240 nan 0.000 0.435 206 T N 1.775 116.344 114.554 0.025 0.000 2.708 206 T HA -0.060 4.291 4.350 0.002 0.000 0.266 206 T C 1.539 176.317 174.700 0.130 0.000 1.037 206 T CA 1.113 63.252 62.100 0.065 0.000 1.146 206 T CB -0.628 68.290 68.868 0.084 0.000 0.865 206 T HN 0.346 nan 8.240 nan 0.000 0.435 207 F N 1.561 121.604 119.950 0.155 0.000 2.063 207 F HA -0.181 4.347 4.527 0.002 0.000 0.298 207 F C 1.961 177.836 175.800 0.125 0.000 1.109 207 F CA 1.441 59.575 58.000 0.225 0.000 1.212 207 F CB -0.380 38.813 39.000 0.322 0.000 0.973 207 F HN 0.068 nan 8.300 nan 0.000 0.480 208 L N -0.334 120.996 121.223 0.178 0.000 2.027 208 L HA -0.173 4.168 4.340 0.002 0.000 0.206 208 L C 2.694 179.649 176.870 0.142 0.000 1.074 208 L CA 1.560 56.498 54.840 0.163 0.000 0.745 208 L CB -0.725 41.324 42.059 -0.018 0.000 0.898 208 L HN 0.084 nan 8.230 nan 0.000 0.433 209 R N 0.766 121.275 120.500 0.014 0.000 2.073 209 R HA -0.172 4.169 4.340 0.002 0.000 0.234 209 R C 2.304 178.552 176.300 -0.086 0.000 1.134 209 R CA 1.669 57.746 56.100 -0.038 0.000 0.952 209 R CB -0.260 30.011 30.300 -0.049 0.000 0.850 209 R HN 0.281 nan 8.270 nan 0.000 0.433 210 I N 0.036 120.505 120.570 -0.168 0.000 2.202 210 I HA -0.270 3.901 4.170 0.002 0.000 0.242 210 I C 2.174 178.089 176.117 -0.337 0.000 1.091 210 I CA 1.151 62.272 61.300 -0.298 0.000 1.368 210 I CB -0.397 37.336 38.000 -0.446 0.000 1.058 210 I HN 0.323 nan 8.210 nan 0.000 0.410 211 H N 0.109 119.099 119.070 -0.134 0.000 2.428 211 H HA -0.050 4.507 4.556 0.002 0.000 0.296 211 H C 2.571 177.932 175.328 0.056 0.000 1.062 211 H CA 1.526 57.512 56.048 -0.103 0.000 1.350 211 H CB -0.340 29.221 29.762 -0.335 0.000 1.403 211 H HN 0.379 nan 8.280 nan 0.000 0.533 212 S N 1.168 116.984 115.700 0.193 0.000 2.374 212 S HA -0.202 4.270 4.470 0.002 0.000 0.227 212 S C 1.851 176.414 174.600 -0.061 0.000 1.037 212 S CA 1.405 59.592 58.200 -0.021 0.000 1.024 212 S CB -0.318 62.647 63.200 -0.391 0.000 0.861 212 S HN 0.494 nan 8.310 nan 0.000 0.456 213 E N 1.304 121.468 120.200 -0.059 0.000 2.153 213 E HA -0.144 4.207 4.350 0.002 0.000 0.194 213 E C 2.159 178.744 176.600 -0.025 0.000 0.988 213 E CA 1.383 57.748 56.400 -0.058 0.000 0.811 213 E CB -0.211 29.449 29.700 -0.067 0.000 0.746 213 E HN 0.747 nan 8.360 nan 0.000 0.466 214 E N 0.411 120.621 120.200 0.016 0.000 2.274 214 E HA -0.029 4.322 4.350 0.002 0.000 0.194 214 E C 0.275 176.880 176.600 0.009 0.000 0.996 214 E CA 0.158 56.588 56.400 0.051 0.000 0.840 214 E CB 0.142 29.948 29.700 0.177 0.000 0.772 214 E HN 0.176 nan 8.360 nan 0.000 0.491 215 L N 1.780 123.015 121.223 0.020 0.000 2.349 215 L HA 0.210 4.551 4.340 0.002 0.000 0.275 215 L C 0.339 177.186 176.870 -0.039 0.000 1.115 215 L CA -0.516 54.328 54.840 0.006 0.000 0.820 215 L CB 0.799 42.912 42.059 0.090 0.000 1.135 215 L HN -0.003 nan 8.230 nan 0.000 0.445 216 I N 1.577 122.097 120.570 -0.083 0.000 2.892 216 I HA -0.109 4.062 4.170 0.002 0.000 0.287 216 I C 1.131 177.230 176.117 -0.030 0.000 1.205 216 I CA 0.519 61.767 61.300 -0.087 0.000 1.409 216 I CB 0.723 38.618 38.000 -0.176 0.000 1.367 216 I HN 0.605 nan 8.210 nan 0.000 0.597 217 S N 4.137 119.821 115.700 -0.026 0.000 2.593 217 S HA -0.012 4.459 4.470 0.002 0.000 0.300 217 S C 0.877 175.488 174.600 0.019 0.000 1.267 217 S CA 0.204 58.397 58.200 -0.012 0.000 1.065 217 S CB -0.270 62.922 63.200 -0.014 0.000 0.807 217 S HN 0.665 nan 8.310 nan 0.000 0.499 218 R N 0.895 121.412 120.500 0.028 0.000 3.989 218 R HA -0.159 4.182 4.340 0.002 0.000 0.377 218 R C 0.776 177.143 176.300 0.113 0.000 1.158 218 R CA 0.755 56.894 56.100 0.065 0.000 1.035 218 R CB -2.375 27.957 30.300 0.052 0.000 1.557 218 R HN 0.740 nan 8.270 nan 0.000 0.551 219 G N 0.443 109.316 108.800 0.121 0.000 2.664 219 G HA2 0.362 4.323 3.960 0.002 0.000 0.242 219 G HA3 0.362 4.323 3.960 0.002 0.000 0.242 219 G C -0.108 174.963 174.900 0.284 0.000 1.225 219 G CA -0.362 44.850 45.100 0.187 0.000 0.849 219 G HN 0.140 nan 8.290 nan 0.000 0.581 220 R N -0.265 120.452 120.500 0.362 0.000 2.854 220 R HA 0.549 4.890 4.340 0.002 0.000 0.271 220 R C -0.333 176.152 176.300 0.308 0.000 0.994 220 R CA -0.807 55.531 56.100 0.397 0.000 0.945 220 R CB 2.161 32.721 30.300 0.433 0.000 1.194 220 R HN 0.435 nan 8.270 nan 0.000 0.476 221 M N 2.413 122.100 119.600 0.145 0.000 2.465 221 M HA 0.460 4.942 4.480 0.002 0.000 0.316 221 M C -1.109 175.226 176.300 0.058 0.000 1.121 221 M CA -0.840 54.425 55.300 -0.060 0.000 0.934 221 M CB 2.305 34.803 32.600 -0.170 0.000 1.692 221 M HN 0.293 nan 8.290 nan 0.000 0.444 222 L N 4.942 126.169 121.223 0.006 0.000 2.343 222 L HA 0.651 4.992 4.340 0.002 0.000 0.278 222 L C -1.873 175.022 176.870 0.041 0.000 0.996 222 L CA -0.571 54.369 54.840 0.167 0.000 0.831 222 L CB 1.301 43.609 42.059 0.415 0.000 1.232 222 L HN 0.741 nan 8.230 nan 0.000 0.413 223 L N 4.061 125.337 121.223 0.088 0.000 2.365 223 L HA 0.627 4.969 4.340 0.002 0.000 0.273 223 L C -0.487 176.452 176.870 0.115 0.000 1.000 223 L CA -0.466 54.419 54.840 0.076 0.000 0.819 223 L CB 2.290 44.456 42.059 0.178 0.000 1.284 223 L HN 0.469 nan 8.230 nan 0.000 0.418 224 T N 3.006 117.621 114.554 0.101 0.000 2.881 224 T HA 0.794 5.145 4.350 0.002 0.000 0.290 224 T C -0.846 173.874 174.700 0.032 0.000 1.000 224 T CA -0.442 61.685 62.100 0.045 0.000 0.978 224 T CB 1.298 70.305 68.868 0.232 0.000 0.997 224 T HN 0.462 nan 8.240 nan 0.000 0.443 225 F N -0.050 119.744 119.950 -0.259 0.000 2.817 225 F HA 0.676 5.204 4.527 0.002 0.000 0.317 225 F C -1.120 174.305 175.800 -0.624 0.000 1.168 225 F CA -1.818 55.852 58.000 -0.550 0.000 0.911 225 F CB 0.522 39.294 39.000 -0.380 0.000 1.337 225 F HN 0.341 nan 8.300 nan 0.000 0.464 226 I N 2.550 122.800 120.570 -0.533 0.000 2.710 226 I HA 0.242 4.413 4.170 0.002 0.000 0.286 226 I C 0.310 176.222 176.117 -0.342 0.000 1.181 226 I CA 0.073 61.053 61.300 -0.533 0.000 1.430 226 I CB 0.247 37.836 38.000 -0.684 0.000 1.367 226 I HN 0.872 nan 8.210 nan 0.000 0.577 227 C N 5.826 124.940 119.300 -0.310 0.000 2.848 227 C HA 0.664 5.125 4.460 0.002 0.000 0.317 227 C C -0.371 174.511 174.990 -0.180 0.000 1.260 227 C CA -1.108 57.754 59.018 -0.261 0.000 1.656 227 C CB 1.850 29.430 27.740 -0.267 0.000 2.174 227 C HN 0.868 nan 8.230 nan 0.000 0.479 228 K N 1.821 122.105 120.400 -0.193 0.000 2.235 228 K HA 0.464 4.786 4.320 0.002 0.000 0.266 228 K C -0.883 175.646 176.600 -0.119 0.000 0.980 228 K CA 0.273 56.474 56.287 -0.143 0.000 0.849 228 K CB 1.049 33.431 32.500 -0.197 0.000 1.098 228 K HN 0.941 nan 8.250 nan 0.000 0.445 229 E N 3.323 123.470 120.200 -0.088 0.000 2.155 229 E HA 0.139 4.490 4.350 0.002 0.000 0.264 229 E C 0.478 176.964 176.600 -0.190 0.000 0.886 229 E CA -0.074 56.234 56.400 -0.153 0.000 0.752 229 E CB 1.470 31.081 29.700 -0.148 0.000 1.133 229 E HN 0.823 nan 8.360 nan 0.000 0.414 230 D N 3.167 123.451 120.400 -0.193 0.000 2.123 230 D HA -0.230 4.411 4.640 0.002 0.000 0.196 230 D C 1.774 177.945 176.300 -0.216 0.000 0.992 230 D CA 2.008 55.907 54.000 -0.169 0.000 0.833 230 D CB -0.501 nan 40.800 nan 0.000 0.954 230 D HN 0.583 nan 8.370 nan 0.000 0.455 231 E N -1.296 118.689 120.200 -0.358 0.000 2.338 231 E HA 0.174 4.525 4.350 0.002 0.000 0.197 231 E C 1.575 177.969 176.600 -0.344 0.000 1.007 231 E CA 0.901 57.048 56.400 -0.421 0.000 0.849 231 E CB -0.576 28.755 29.700 -0.616 0.000 0.774 231 E HN 0.699 nan 8.360 nan 0.000 0.506 232 F N -0.279 119.530 119.950 -0.235 0.000 2.387 232 F HA 0.283 4.811 4.527 0.002 0.000 0.278 232 F C 0.712 176.248 175.800 -0.441 0.000 1.010 232 F CA 0.484 58.224 58.000 -0.434 0.000 1.236 232 F CB 0.297 38.831 39.000 -0.777 0.000 1.137 232 F HN 0.139 nan 8.300 nan 0.000 0.604 233 D N -0.157 120.133 120.400 -0.184 0.000 2.865 233 D HA -0.183 4.458 4.640 0.002 0.000 0.231 233 D C -0.941 175.347 176.300 -0.020 0.000 1.069 233 D CA 0.265 54.210 54.000 -0.091 0.000 0.761 233 D CB -1.807 38.980 40.800 -0.022 0.000 1.081 233 D HN 0.483 nan 8.370 nan 0.000 0.440 234 H N -0.020 119.128 119.070 0.130 0.000 2.556 234 H HA 0.498 5.055 4.556 0.002 0.000 0.310 234 H C -2.056 173.365 175.328 0.155 0.000 1.057 234 H CA -2.099 54.027 56.048 0.131 0.000 1.264 234 H CB 1.025 30.875 29.762 0.146 0.000 1.404 234 H HN -0.077 nan 8.280 nan 0.000 0.462 235 P HA -0.048 nan 4.420 nan 0.000 0.266 235 P C -0.453 177.041 177.300 0.323 0.000 1.215 235 P CA -0.252 62.997 63.100 0.249 0.000 0.763 235 P CB 0.468 32.302 31.700 0.223 0.000 0.806 236 N N 0.566 119.414 118.700 0.248 0.000 2.364 236 N HA 0.057 4.798 4.740 0.002 0.000 0.264 236 N C 1.143 176.771 175.510 0.197 0.000 1.263 236 N CA -0.361 52.863 53.050 0.291 0.000 0.959 236 N CB -0.414 38.138 38.487 0.108 0.000 1.204 236 N HN 0.244 nan 8.380 nan 0.000 0.550 237 S N -0.767 115.048 115.700 0.191 0.000 2.382 237 S HA -0.233 4.238 4.470 0.002 0.000 0.228 237 S C 1.604 176.187 174.600 -0.029 0.000 1.027 237 S CA 1.243 59.519 58.200 0.127 0.000 0.991 237 S CB -0.617 62.661 63.200 0.130 0.000 0.823 237 S HN 0.521 nan 8.310 nan 0.000 0.469 238 M N 2.327 121.802 119.600 -0.208 0.000 2.175 238 M HA 0.018 4.499 4.480 0.002 0.000 0.264 238 M C 1.710 177.867 176.300 -0.238 0.000 1.063 238 M CA 1.336 56.349 55.300 -0.479 0.000 1.119 238 M CB -0.620 31.393 32.600 -0.980 0.000 1.377 238 M HN 0.189 nan 8.290 nan 0.000 0.415 239 D N 0.312 120.667 120.400 -0.074 0.000 2.117 239 D HA -0.100 4.542 4.640 0.002 0.000 0.197 239 D C 2.186 178.497 176.300 0.019 0.000 0.987 239 D CA 1.278 55.317 54.000 0.064 0.000 0.829 239 D CB -0.346 40.524 40.800 0.117 0.000 0.961 239 D HN 0.338 nan 8.370 nan 0.000 0.460 240 L N 0.290 121.509 121.223 -0.007 0.000 2.046 240 L HA -0.179 4.162 4.340 0.002 0.000 0.208 240 L C 2.472 179.310 176.870 -0.052 0.000 1.077 240 L CA 0.482 55.303 54.840 -0.031 0.000 0.747 240 L CB -0.365 41.648 42.059 -0.077 0.000 0.896 240 L HN 0.071 nan 8.230 nan 0.000 0.432 241 L N 0.183 121.349 121.223 -0.094 0.000 2.017 241 L HA -0.230 4.111 4.340 0.002 0.000 0.208 241 L C 2.481 179.313 176.870 -0.063 0.000 1.073 241 L CA 1.864 56.632 54.840 -0.121 0.000 0.745 241 L CB -0.626 41.264 42.059 -0.282 0.000 0.894 241 L HN 0.264 nan 8.230 nan 0.000 0.432 242 E N -0.566 119.616 120.200 -0.029 0.000 2.058 242 E HA -0.292 4.059 4.350 0.002 0.000 0.194 242 E C 2.260 178.874 176.600 0.023 0.000 0.997 242 E CA 2.076 58.497 56.400 0.036 0.000 0.801 242 E CB -0.238 29.511 29.700 0.081 0.000 0.746 242 E HN 0.693 nan 8.360 nan 0.000 0.450 243 M N -0.703 118.905 119.600 0.013 0.000 2.229 243 M HA -0.027 4.454 4.480 0.002 0.000 0.264 243 M C 2.084 178.383 176.300 -0.003 0.000 1.063 243 M CA 1.637 56.943 55.300 0.011 0.000 1.114 243 M CB 0.070 32.679 32.600 0.014 0.000 1.387 243 M HN -0.128 nan 8.290 nan 0.000 0.420 244 S N 1.506 117.193 115.700 -0.022 0.000 2.395 244 S HA 0.127 4.598 4.470 0.002 0.000 0.225 244 S C 1.901 176.470 174.600 -0.051 0.000 1.027 244 S CA 1.032 59.210 58.200 -0.036 0.000 0.965 244 S CB -0.393 62.774 63.200 -0.055 0.000 0.812 244 S HN 0.483 nan 8.310 nan 0.000 0.482 245 I N 2.362 122.888 120.570 -0.073 0.000 2.226 245 I HA -0.204 3.967 4.170 0.002 0.000 0.245 245 I C 2.316 178.420 176.117 -0.021 0.000 1.100 245 I CA 0.886 62.126 61.300 -0.100 0.000 1.374 245 I CB -0.482 37.454 38.000 -0.107 0.000 1.057 245 I HN 0.275 nan 8.210 nan 0.000 0.413 246 N N 1.003 119.709 118.700 0.011 0.000 2.104 246 N HA -0.203 4.538 4.740 0.002 0.000 0.190 246 N C 1.400 176.923 175.510 0.022 0.000 1.024 246 N CA 1.666 54.732 53.050 0.026 0.000 0.853 246 N CB -0.331 38.172 38.487 0.028 0.000 1.008 246 N HN 0.365 nan 8.380 nan 0.000 0.424 247 D N 1.183 121.594 120.400 0.018 0.000 2.116 247 D HA -0.135 4.506 4.640 0.002 0.000 0.193 247 D C 2.177 178.507 176.300 0.050 0.000 0.998 247 D CA 0.660 54.679 54.000 0.032 0.000 0.836 247 D CB -0.438 40.383 40.800 0.035 0.000 0.951 247 D HN 0.284 nan 8.370 nan 0.000 0.449 248 L N 0.771 122.025 121.223 0.051 0.000 2.141 248 L HA -0.120 4.221 4.340 0.002 0.000 0.209 248 L C 2.651 179.560 176.870 0.065 0.000 1.094 248 L CA 0.688 55.586 54.840 0.097 0.000 0.763 248 L CB -0.437 41.650 42.059 0.046 0.000 0.908 248 L HN 0.037 nan 8.230 nan 0.000 0.437 249 V N -1.893 118.044 119.914 0.040 0.000 2.323 249 V HA -0.190 3.931 4.120 0.002 0.000 0.244 249 V C 2.211 178.309 176.094 0.006 0.000 1.041 249 V CA 1.233 63.553 62.300 0.033 0.000 1.025 249 V CB -0.408 31.446 31.823 0.052 0.000 0.656 249 V HN 0.266 nan 8.190 nan 0.000 0.451 250 I N 0.684 121.259 120.570 0.008 0.000 2.208 250 I HA -0.257 3.915 4.170 0.002 0.000 0.245 250 I C 2.831 178.928 176.117 -0.033 0.000 1.097 250 I CA 2.485 63.783 61.300 -0.004 0.000 1.363 250 I CB -0.384 37.620 38.000 0.007 0.000 1.051 250 I HN 0.462 nan 8.210 nan 0.000 0.413 251 E N 0.184 120.358 120.200 -0.044 0.000 2.274 251 E HA -0.103 4.248 4.350 0.002 0.000 0.194 251 E C 1.555 177.981 176.600 -0.289 0.000 0.996 251 E CA 0.858 57.180 56.400 -0.130 0.000 0.840 251 E CB 0.137 29.802 29.700 -0.058 0.000 0.772 251 E HN 0.563 nan 8.360 nan 0.000 0.491 252 G N -0.138 108.532 108.800 -0.216 0.000 2.184 252 G HA2 -0.215 3.746 3.960 0.002 0.000 0.206 252 G HA3 -0.215 3.746 3.960 0.002 0.000 0.206 252 G C 0.600 175.396 174.900 -0.173 0.000 0.995 252 G CA 0.275 45.261 45.100 -0.190 0.000 0.651 252 G HN 0.329 nan 8.290 nan 0.000 0.511 253 H N -1.018 118.053 119.070 0.002 0.000 2.524 253 H HA 0.304 4.861 4.556 0.002 0.000 0.282 253 H C 0.586 175.917 175.328 0.005 0.000 1.016 253 H CA 1.230 57.276 56.048 -0.003 0.000 1.270 253 H CB 0.446 30.199 29.762 -0.016 0.000 1.394 253 H HN 0.384 nan 8.280 nan 0.000 0.568 254 L N 0.869 122.155 121.223 0.106 0.000 2.455 254 L HA 0.225 4.567 4.340 0.002 0.000 0.264 254 L C -0.223 176.697 176.870 0.083 0.000 0.968 254 L CA -0.737 54.162 54.840 0.098 0.000 0.827 254 L CB 2.440 44.552 42.059 0.088 0.000 1.317 254 L HN -0.085 nan 8.230 nan 0.000 0.407 255 E N 2.174 122.428 120.200 0.090 0.000 2.373 255 E HA -0.007 4.344 4.350 0.002 0.000 0.267 255 E C 0.436 177.094 176.600 0.096 0.000 1.032 255 E CA 0.157 56.601 56.400 0.073 0.000 0.889 255 E CB 1.185 30.921 29.700 0.060 0.000 0.984 255 E HN 0.754 nan 8.360 nan 0.000 0.425 256 E N 2.851 123.096 120.200 0.077 0.000 2.209 256 E HA -0.272 4.079 4.350 0.002 0.000 0.196 256 E C 1.350 178.013 176.600 0.105 0.000 0.993 256 E CA 1.402 57.853 56.400 0.086 0.000 0.819 256 E CB 0.179 29.915 29.700 0.060 0.000 0.745 256 E HN 0.419 nan 8.360 nan 0.000 0.477 257 E N 0.819 121.074 120.200 0.092 0.000 2.153 257 E HA -0.179 4.172 4.350 0.002 0.000 0.194 257 E C 1.688 178.370 176.600 0.136 0.000 0.988 257 E CA 1.104 57.560 56.400 0.094 0.000 0.811 257 E CB 0.043 29.780 29.700 0.063 0.000 0.746 257 E HN 0.060 nan 8.360 nan 0.000 0.466 258 K N 0.181 120.678 120.400 0.161 0.000 2.057 258 K HA -0.101 4.221 4.320 0.002 0.000 0.207 258 K C 2.194 179.019 176.600 0.376 0.000 1.049 258 K CA 0.868 57.291 56.287 0.227 0.000 0.931 258 K CB -0.595 32.072 32.500 0.279 0.000 0.714 258 K HN 0.294 nan 8.250 nan 0.000 0.440 259 L N 1.136 122.571 121.223 0.353 0.000 2.044 259 L HA -0.179 4.162 4.340 0.002 0.000 0.205 259 L C 1.340 178.366 176.870 0.260 0.000 1.075 259 L CA 1.547 56.598 54.840 0.352 0.000 0.747 259 L CB -0.272 41.929 42.059 0.237 0.000 0.903 259 L HN 0.101 nan 8.230 nan 0.000 0.435 260 D N -0.340 120.171 120.400 0.184 0.000 2.218 260 D HA -0.148 4.493 4.640 0.002 0.000 0.204 260 D C 2.227 178.604 176.300 0.128 0.000 0.976 260 D CA 1.492 55.571 54.000 0.132 0.000 0.853 260 D CB 0.078 40.937 40.800 0.098 0.000 0.939 260 D HN 0.419 nan 8.370 nan 0.000 0.481 261 S N -0.851 114.948 115.700 0.166 0.000 2.524 261 S HA 0.012 4.483 4.470 0.002 0.000 0.216 261 S C 0.545 175.178 174.600 0.056 0.000 0.987 261 S CA -0.563 57.730 58.200 0.155 0.000 0.909 261 S CB -0.233 63.100 63.200 0.222 0.000 0.781 261 S HN 0.085 nan 8.310 nan 0.000 0.521 262 F N 3.946 123.756 119.950 -0.232 0.000 2.421 262 F HA 0.533 5.061 4.527 0.002 0.000 0.358 262 F C -0.496 175.216 175.800 -0.146 0.000 1.115 262 F CA -1.349 56.338 58.000 -0.521 0.000 1.160 262 F CB 0.299 39.046 39.000 -0.421 0.000 1.123 262 F HN 0.012 nan 8.300 nan 0.000 0.508 263 N N 5.320 123.727 118.700 -0.488 0.000 2.352 263 N HA 0.323 5.064 4.740 0.002 0.000 0.291 263 N C -1.374 173.896 175.510 -0.400 0.000 1.040 263 N CA -0.435 52.426 53.050 -0.314 0.000 0.864 263 N CB 2.522 40.982 38.487 -0.046 0.000 1.440 263 N HN 0.243 nan 8.380 nan 0.000 0.483 264 V N 3.412 123.144 119.914 -0.303 0.000 2.509 264 V HA 0.313 4.434 4.120 0.002 0.000 0.284 264 V C -1.741 174.425 176.094 0.120 0.000 1.047 264 V CA -1.421 60.778 62.300 -0.167 0.000 0.952 264 V CB 1.553 33.241 31.823 -0.226 0.000 0.988 264 V HN 0.506 nan 8.190 nan 0.000 0.469 265 P HA 0.346 nan 4.420 nan 0.000 0.230 265 P C -0.665 176.776 177.300 0.235 0.000 1.791 265 P CA 0.370 63.596 63.100 0.210 0.000 1.020 265 P CB -0.094 31.737 31.700 0.219 0.000 1.977 266 I N 2.085 122.788 120.570 0.222 0.000 2.644 266 I HA 0.313 4.484 4.170 0.002 0.000 0.291 266 I C -1.150 175.112 176.117 0.242 0.000 1.180 266 I CA -1.133 60.175 61.300 0.013 0.000 1.040 266 I CB 2.665 40.406 38.000 -0.432 0.000 1.255 266 I HN 0.022 nan 8.210 nan 0.000 0.422 267 Y N 5.176 125.483 120.300 0.012 0.000 2.446 267 Y HA 0.760 5.311 4.550 0.002 0.000 0.345 267 Y C -0.518 175.252 175.900 -0.218 0.000 0.984 267 Y CA -1.041 57.047 58.100 -0.019 0.000 1.058 267 Y CB 2.066 40.514 38.460 -0.020 0.000 1.220 267 Y HN 0.540 nan 8.280 nan 0.000 0.455 268 A N 8.594 130.910 122.820 -0.840 0.000 2.412 268 A HA 0.546 4.867 4.320 0.002 0.000 0.334 268 A C -2.856 174.060 177.584 -1.113 0.000 1.419 268 A CA -1.703 49.878 52.037 -0.760 0.000 0.930 268 A CB -0.287 18.487 19.000 -0.376 0.000 1.149 268 A HN 0.493 nan 8.150 nan 0.000 0.515 269 P HA 0.268 nan 4.420 nan 0.000 0.278 269 P C 0.170 177.322 177.300 -0.247 0.000 1.258 269 P CA -0.146 62.635 63.100 -0.531 0.000 0.811 269 P CB 1.424 32.914 31.700 -0.350 0.000 1.063 270 S N -0.775 114.870 115.700 -0.092 0.000 2.652 270 S HA 0.171 4.643 4.470 0.002 0.000 0.270 270 S C 1.545 176.144 174.600 -0.002 0.000 1.243 270 S CA 0.294 58.459 58.200 -0.060 0.000 0.999 270 S CB -0.154 63.028 63.200 -0.031 0.000 0.973 270 S HN 0.631 nan 8.310 nan 0.000 0.544 271 T N -0.887 113.653 114.554 -0.025 0.000 2.867 271 T HA -0.123 4.228 4.350 0.002 0.000 0.268 271 T C 1.448 176.182 174.700 0.057 0.000 1.057 271 T CA 1.143 63.246 62.100 0.005 0.000 1.136 271 T CB -0.677 68.171 68.868 -0.032 0.000 0.874 271 T HN 0.762 nan 8.240 nan 0.000 0.466 272 E N 1.908 122.133 120.200 0.043 0.000 2.106 272 E HA -0.162 4.189 4.350 0.002 0.000 0.192 272 E C 2.048 178.716 176.600 0.112 0.000 0.984 272 E CA 1.265 57.703 56.400 0.062 0.000 0.806 272 E CB -0.486 29.235 29.700 0.035 0.000 0.750 272 E HN 0.698 nan 8.360 nan 0.000 0.458 273 E N 0.970 121.254 120.200 0.139 0.000 2.077 273 E HA -0.110 4.242 4.350 0.002 0.000 0.193 273 E C 2.337 179.125 176.600 0.314 0.000 0.989 273 E CA 1.240 57.772 56.400 0.220 0.000 0.800 273 E CB -0.022 29.835 29.700 0.262 0.000 0.746 273 E HN 0.029 nan 8.360 nan 0.000 0.452 274 V N 1.503 121.614 119.914 0.327 0.000 2.287 274 V HA -0.306 3.816 4.120 0.002 0.000 0.248 274 V C 2.353 178.672 176.094 0.375 0.000 1.053 274 V CA 1.957 64.522 62.300 0.441 0.000 1.027 274 V CB -0.422 31.626 31.823 0.376 0.000 0.646 274 V HN 0.204 nan 8.190 nan 0.000 0.447 275 K N 0.063 120.605 120.400 0.237 0.000 2.026 275 K HA -0.246 4.075 4.320 0.002 0.000 0.208 275 K C 2.421 179.116 176.600 0.158 0.000 1.048 275 K CA 1.935 58.328 56.287 0.177 0.000 0.929 275 K CB -0.201 32.368 32.500 0.115 0.000 0.713 275 K HN 0.340 nan 8.250 nan 0.000 0.439 276 R N 0.811 121.400 120.500 0.148 0.000 2.083 276 R HA -0.139 4.202 4.340 0.002 0.000 0.237 276 R C 2.207 178.578 176.300 0.118 0.000 1.137 276 R CA 1.793 57.964 56.100 0.118 0.000 0.951 276 R CB -0.352 30.013 30.300 0.109 0.000 0.851 276 R HN 0.225 nan 8.270 nan 0.000 0.434 277 I N 0.296 120.966 120.570 0.168 0.000 2.163 277 I HA -0.290 3.881 4.170 0.002 0.000 0.243 277 I C 2.312 178.449 176.117 0.033 0.000 1.085 277 I CA 1.264 62.639 61.300 0.124 0.000 1.347 277 I CB -0.280 37.868 38.000 0.248 0.000 1.044 277 I HN 0.064 nan 8.210 nan 0.000 0.408 278 V N 0.671 120.630 119.914 0.075 0.000 2.287 278 V HA -0.284 3.837 4.120 0.002 0.000 0.248 278 V C 2.368 178.504 176.094 0.071 0.000 1.053 278 V CA 1.997 64.322 62.300 0.042 0.000 1.027 278 V CB -0.674 31.228 31.823 0.131 0.000 0.646 278 V HN 0.444 nan 8.190 nan 0.000 0.447 279 E N -0.437 119.812 120.200 0.082 0.000 2.150 279 E HA -0.250 4.101 4.350 0.002 0.000 0.193 279 E C 2.213 178.840 176.600 0.044 0.000 0.985 279 E CA 1.203 57.644 56.400 0.068 0.000 0.814 279 E CB -0.039 29.703 29.700 0.069 0.000 0.752 279 E HN 0.625 nan 8.360 nan 0.000 0.466 280 E N 1.055 121.277 120.200 0.037 0.000 2.031 280 E HA -0.242 4.109 4.350 0.002 0.000 0.193 280 E C 1.903 178.505 176.600 0.003 0.000 0.994 280 E CA 1.482 57.894 56.400 0.020 0.000 0.800 280 E CB 0.039 29.751 29.700 0.020 0.000 0.752 280 E HN 0.121 nan 8.360 nan 0.000 0.447 281 E N -0.577 119.619 120.200 -0.007 0.000 2.070 281 E HA -0.187 4.164 4.350 0.002 0.000 0.197 281 E C 1.487 178.080 176.600 -0.012 0.000 1.004 281 E CA 2.181 58.569 56.400 -0.019 0.000 0.805 281 E CB -0.530 29.150 29.700 -0.033 0.000 0.744 281 E HN 0.356 nan 8.360 nan 0.000 0.451 282 G N -1.427 107.379 108.800 0.009 0.000 2.225 282 G HA2 -0.342 3.619 3.960 0.002 0.000 0.254 282 G HA3 -0.342 3.619 3.960 0.002 0.000 0.254 282 G C 1.442 176.320 174.900 -0.037 0.000 0.988 282 G CA 0.815 45.913 45.100 -0.003 0.000 0.625 282 G HN 0.347 nan 8.290 nan 0.000 0.527 283 S N -0.500 115.155 115.700 -0.075 0.000 2.402 283 S HA 0.311 4.783 4.470 0.002 0.000 0.229 283 S C 0.527 174.858 174.600 -0.447 0.000 1.021 283 S CA 0.851 58.880 58.200 -0.284 0.000 0.974 283 S CB -0.066 62.896 63.200 -0.397 0.000 0.800 283 S HN 0.420 nan 8.310 nan 0.000 0.484 284 F N 1.135 121.091 119.950 0.009 0.000 2.520 284 F HA 0.416 4.944 4.527 0.002 0.000 0.322 284 F C 0.116 175.945 175.800 0.048 0.000 1.103 284 F CA -1.330 56.692 58.000 0.037 0.000 0.926 284 F CB 1.188 40.218 39.000 0.051 0.000 1.154 284 F HN -0.105 nan 8.300 nan 0.000 0.453 285 E N 3.399 123.754 120.200 0.258 0.000 2.301 285 E HA 0.381 4.733 4.350 0.002 0.000 0.275 285 E C -0.888 175.841 176.600 0.215 0.000 1.030 285 E CA -0.426 56.088 56.400 0.190 0.000 0.852 285 E CB 0.906 30.692 29.700 0.142 0.000 1.060 285 E HN 0.563 nan 8.360 nan 0.000 0.401 286 I N 6.194 126.867 120.570 0.171 0.000 2.337 286 I HA 0.022 4.193 4.170 0.002 0.000 0.291 286 I C 0.926 177.140 176.117 0.161 0.000 1.046 286 I CA -0.171 61.229 61.300 0.167 0.000 1.324 286 I CB 0.833 38.917 38.000 0.140 0.000 1.409 286 I HN 0.622 nan 8.210 nan 0.000 0.494 287 L N 6.635 127.973 121.223 0.192 0.000 2.249 287 L HA 0.125 4.466 4.340 0.002 0.000 0.207 287 L C 0.028 177.051 176.870 0.254 0.000 1.090 287 L CA 0.570 55.530 54.840 0.200 0.000 0.802 287 L CB -0.149 42.033 42.059 0.206 0.000 0.947 287 L HN 0.506 nan 8.230 nan 0.000 0.453 288 Y N 0.194 120.556 120.300 0.103 0.000 2.482 288 Y HA 0.601 5.152 4.550 0.002 0.000 0.334 288 Y C -1.736 174.221 175.900 0.095 0.000 1.091 288 Y CA -1.529 56.629 58.100 0.096 0.000 1.027 288 Y CB 1.933 40.455 38.460 0.103 0.000 1.306 288 Y HN -0.181 nan 8.280 nan 0.000 0.446 289 L N 6.016 127.062 121.223 -0.294 0.000 2.611 289 L HA 0.583 4.925 4.340 0.002 0.000 0.263 289 L C -1.895 174.797 176.870 -0.295 0.000 0.969 289 L CA -0.133 54.605 54.840 -0.170 0.000 0.894 289 L CB 1.418 43.458 42.059 -0.032 0.000 1.229 289 L HN 0.686 nan 8.230 nan 0.000 0.416 290 E N 1.905 121.976 120.200 -0.216 0.000 2.416 290 E HA 0.704 5.055 4.350 0.002 0.000 0.273 290 E C -0.913 175.701 176.600 0.022 0.000 0.935 290 E CA -0.528 55.805 56.400 -0.112 0.000 0.784 290 E CB 2.394 32.029 29.700 -0.109 0.000 1.301 290 E HN 0.625 nan 8.360 nan 0.000 0.454 291 T N -1.584 112.999 114.554 0.048 0.000 2.950 291 T HA 0.833 5.184 4.350 0.002 0.000 0.288 291 T C -0.317 174.502 174.700 0.199 0.000 1.035 291 T CA -0.744 61.373 62.100 0.029 0.000 1.028 291 T CB 0.739 69.604 68.868 -0.006 0.000 1.109 291 T HN 0.423 nan 8.240 nan 0.000 0.514 292 F N -1.085 118.925 119.950 0.099 0.000 2.668 292 F HA 0.757 5.285 4.527 0.002 0.000 0.309 292 F C -1.782 174.097 175.800 0.133 0.000 1.117 292 F CA -1.436 56.629 58.000 0.108 0.000 0.951 292 F CB 1.069 40.144 39.000 0.125 0.000 1.323 292 F HN 0.563 nan 8.300 nan 0.000 0.451 293 N N 1.033 119.899 118.700 0.277 0.000 2.443 293 N HA 0.662 5.404 4.740 0.002 0.000 0.269 293 N C -1.338 174.406 175.510 0.390 0.000 0.985 293 N CA -0.749 52.396 53.050 0.159 0.000 0.921 293 N CB 2.147 40.473 38.487 -0.269 0.000 1.195 293 N HN 0.977 nan 8.380 nan 0.000 0.492 294 A N 2.873 125.989 122.820 0.493 0.000 2.260 294 A HA 0.604 4.925 4.320 0.002 0.000 0.314 294 A C -2.409 175.326 177.584 0.252 0.000 1.257 294 A CA -1.686 50.610 52.037 0.432 0.000 0.871 294 A CB 0.349 19.636 19.000 0.479 0.000 1.166 294 A HN 0.401 nan 8.150 nan 0.000 0.522 295 P HA -0.011 nan 4.420 nan 0.000 0.267 295 P C 0.165 177.323 177.300 -0.236 0.000 1.200 295 P CA 0.142 63.014 63.100 -0.379 0.000 0.772 295 P CB 0.239 31.756 31.700 -0.306 0.000 0.855 296 Y N 1.434 121.435 120.300 -0.498 0.000 2.165 296 Y HA -0.170 4.382 4.550 0.002 0.000 0.286 296 Y C 1.651 177.498 175.900 -0.088 0.000 1.155 296 Y CA 1.586 59.426 58.100 -0.434 0.000 1.164 296 Y CB -1.195 36.998 38.460 -0.445 0.000 0.978 296 Y HN 0.403 nan 8.280 nan 0.000 0.513 297 D N -1.101 119.333 120.400 0.057 0.000 2.491 297 D HA 0.269 4.911 4.640 0.002 0.000 0.228 297 D C 1.581 177.921 176.300 0.065 0.000 1.183 297 D CA 0.495 54.557 54.000 0.104 0.000 0.827 297 D CB -0.466 40.302 40.800 -0.053 0.000 0.989 297 D HN 0.135 nan 8.370 nan 0.000 0.494 298 A N 0.723 123.564 122.820 0.035 0.000 1.978 298 A HA 0.049 4.370 4.320 0.002 0.000 0.220 298 A C 2.130 179.723 177.584 0.015 0.000 1.170 298 A CA 1.354 53.394 52.037 0.004 0.000 0.636 298 A CB -0.881 18.101 19.000 -0.030 0.000 0.810 298 A HN 0.381 nan 8.150 nan 0.000 0.448 299 G N -1.942 106.889 108.800 0.052 0.000 3.181 299 G HA2 0.321 4.282 3.960 0.002 0.000 0.219 299 G HA3 0.321 4.282 3.960 0.002 0.000 0.219 299 G C 0.042 174.898 174.900 -0.073 0.000 1.182 299 G CA -0.179 44.943 45.100 0.038 0.000 0.791 299 G HN 0.372 nan 8.290 nan 0.000 0.537 300 F N 1.674 121.430 119.950 -0.322 0.000 2.436 300 F HA 0.699 5.228 4.527 0.002 0.000 0.340 300 F C -0.199 175.455 175.800 -0.243 0.000 1.113 300 F CA -0.946 56.751 58.000 -0.506 0.000 1.022 300 F CB 1.859 40.477 39.000 -0.637 0.000 1.128 300 F HN -0.126 nan 8.300 nan 0.000 0.466 301 S N 6.214 121.290 115.700 -1.040 0.000 2.532 301 S HA 0.642 5.113 4.470 0.002 0.000 0.301 301 S C -0.156 173.874 174.600 -0.951 0.000 1.083 301 S CA -0.772 56.986 58.200 -0.736 0.000 1.025 301 S CB 1.417 64.391 63.200 -0.376 0.000 1.056 301 S HN 0.633 nan 8.310 nan 0.000 0.494 313 P HA 0.504 nan 4.420 nan 0.000 0.215 313 P C 0.846 178.150 177.300 0.007 0.000 1.173 313 P CA 1.173 64.276 63.100 0.004 0.000 0.663 313 P CB 0.106 31.806 31.700 0.000 0.000 0.720 314 V N -2.892 117.026 119.914 0.006 0.000 3.195 314 V HA -0.025 4.096 4.120 0.002 0.000 0.256 314 V C 1.671 177.769 176.094 0.006 0.000 1.735 314 V CA 0.922 63.225 62.300 0.006 0.000 1.017 314 V CB -0.309 31.514 31.823 -0.001 0.000 0.897 314 V HN 0.169 nan 8.190 nan 0.000 0.387 315 S N -0.235 115.469 115.700 0.008 0.000 2.423 315 S HA -0.188 4.283 4.470 0.002 0.000 0.231 315 S C 1.771 176.395 174.600 0.039 0.000 1.014 315 S CA 1.695 59.905 58.200 0.017 0.000 0.965 315 S CB -0.374 62.832 63.200 0.010 0.000 0.785 315 S HN 0.763 nan 8.310 nan 0.000 0.495 316 C N 1.996 121.312 119.300 0.027 0.000 2.453 316 C HA -0.047 4.414 4.460 0.002 0.000 0.277 316 C C 2.473 177.508 174.990 0.076 0.000 1.262 316 C CA 0.304 59.347 59.018 0.042 0.000 1.718 316 C CB -1.233 26.520 27.740 0.021 0.000 2.031 316 C HN 0.519 nan 8.230 nan 0.000 0.480 317 D N 0.919 121.349 120.400 0.050 0.000 2.106 317 D HA -0.177 4.465 4.640 0.002 0.000 0.191 317 D C 2.176 178.455 176.300 -0.036 0.000 0.997 317 D CA 1.860 55.885 54.000 0.041 0.000 0.834 317 D CB -0.691 40.127 40.800 0.030 0.000 0.956 317 D HN 0.780 nan 8.370 nan 0.000 0.448 318 E N -0.125 120.053 120.200 -0.037 0.000 2.152 318 E HA -0.228 4.124 4.350 0.002 0.000 0.192 318 E C 2.057 178.612 176.600 -0.075 0.000 0.983 318 E CA 0.801 57.149 56.400 -0.087 0.000 0.818 318 E CB -0.407 29.255 29.700 -0.064 0.000 0.758 318 E HN 0.411 nan 8.360 nan 0.000 0.467 319 H N 1.217 120.240 119.070 -0.079 0.000 2.290 319 H HA -0.073 4.484 4.556 0.002 0.000 0.298 319 H C 2.031 177.318 175.328 -0.069 0.000 1.087 319 H CA 2.253 58.265 56.048 -0.060 0.000 1.291 319 H CB -0.095 29.654 29.762 -0.023 0.000 1.369 319 H HN 0.315 nan 8.280 nan 0.000 0.492 320 A N 1.402 124.268 122.820 0.076 0.000 1.902 320 A HA -0.177 4.144 4.320 0.002 0.000 0.217 320 A C 2.650 180.098 177.584 -0.228 0.000 1.181 320 A CA 1.517 53.587 52.037 0.056 0.000 0.623 320 A CB -0.531 18.601 19.000 0.219 0.000 0.818 320 A HN 0.452 nan 8.150 nan 0.000 0.443 321 R N -0.594 119.565 120.500 -0.568 0.000 2.081 321 R HA -0.092 4.249 4.340 0.002 0.000 0.235 321 R C 2.457 178.558 176.300 -0.332 0.000 1.131 321 R CA 1.262 56.866 56.100 -0.826 0.000 0.960 321 R CB -0.452 29.407 30.300 -0.735 0.000 0.856 321 R HN 0.519 nan 8.270 nan 0.000 0.436 322 A N 1.043 123.711 122.820 -0.254 0.000 1.930 322 A HA -0.050 4.271 4.320 0.002 0.000 0.217 322 A C 2.328 179.804 177.584 -0.179 0.000 1.175 322 A CA 1.513 53.433 52.037 -0.195 0.000 0.627 322 A CB -0.506 18.357 19.000 -0.227 0.000 0.815 322 A HN 0.391 nan 8.150 nan 0.000 0.443 323 A N -0.723 121.979 122.820 -0.198 0.000 1.898 323 A HA -0.129 4.192 4.320 0.002 0.000 0.216 323 A C 1.976 179.555 177.584 -0.008 0.000 1.181 323 A CA 1.976 53.941 52.037 -0.121 0.000 0.620 323 A CB -0.877 18.069 19.000 -0.089 0.000 0.819 323 A HN 0.802 nan 8.150 nan 0.000 0.442 324 H N -0.129 118.918 119.070 -0.038 0.000 2.319 324 H HA -0.108 4.449 4.556 0.002 0.000 0.299 324 H C 1.740 177.073 175.328 0.008 0.000 1.092 324 H CA 2.206 58.281 56.048 0.044 0.000 1.302 324 H CB -0.264 29.600 29.762 0.171 0.000 1.373 324 H HN 0.116 nan 8.280 nan 0.000 0.497 325 V N 0.944 120.791 119.914 -0.112 0.000 2.295 325 V HA -0.276 3.845 4.120 0.002 0.000 0.246 325 V C 2.816 178.820 176.094 -0.151 0.000 1.049 325 V CA 1.778 63.987 62.300 -0.151 0.000 1.024 325 V CB -1.397 30.374 31.823 -0.088 0.000 0.648 325 V HN 0.731 nan 8.190 nan 0.000 0.447 326 A N -0.431 122.319 122.820 -0.117 0.000 1.940 326 A HA -0.225 4.096 4.320 0.002 0.000 0.219 326 A C 2.490 180.039 177.584 -0.059 0.000 1.176 326 A CA 2.310 54.298 52.037 -0.082 0.000 0.631 326 A CB -0.725 18.226 19.000 -0.083 0.000 0.814 326 A HN 0.507 nan 8.150 nan 0.000 0.446 327 S N -0.553 115.100 115.700 -0.079 0.000 2.368 327 S HA -0.132 4.339 4.470 0.002 0.000 0.225 327 S C 1.916 176.469 174.600 -0.080 0.000 1.030 327 S CA 1.421 59.586 58.200 -0.059 0.000 0.999 327 S CB -0.471 62.703 63.200 -0.045 0.000 0.844 327 S HN 0.357 nan 8.310 nan 0.000 0.459 328 V N 1.499 121.308 119.914 -0.174 0.000 2.295 328 V HA -0.153 3.968 4.120 0.002 0.000 0.246 328 V C 2.326 178.404 176.094 -0.027 0.000 1.049 328 V CA 1.555 63.768 62.300 -0.144 0.000 1.024 328 V CB -0.759 30.930 31.823 -0.224 0.000 0.648 328 V HN 0.339 nan 8.190 nan 0.000 0.447 329 V N -0.196 119.721 119.914 0.005 0.000 2.343 329 V HA -0.283 3.838 4.120 0.002 0.000 0.247 329 V C 2.546 178.755 176.094 0.191 0.000 1.051 329 V CA 2.376 64.750 62.300 0.125 0.000 1.036 329 V CB -0.818 31.069 31.823 0.106 0.000 0.654 329 V HN 0.463 nan 8.190 nan 0.000 0.451 330 R N 0.580 121.144 120.500 0.107 0.000 2.096 330 R HA -0.166 4.175 4.340 0.002 0.000 0.235 330 R C 2.575 178.942 176.300 0.112 0.000 1.127 330 R CA 1.749 57.919 56.100 0.117 0.000 0.968 330 R CB -0.282 30.056 30.300 0.063 0.000 0.861 330 R HN 0.700 nan 8.270 nan 0.000 0.440 331 S N -0.216 115.530 115.700 0.078 0.000 2.423 331 S HA -0.084 4.387 4.470 0.002 0.000 0.231 331 S C 1.892 176.554 174.600 0.102 0.000 1.014 331 S CA 0.855 59.112 58.200 0.096 0.000 0.965 331 S CB -0.265 62.989 63.200 0.091 0.000 0.785 331 S HN 0.320 nan 8.310 nan 0.000 0.495 332 I N -0.604 119.981 120.570 0.024 0.000 2.333 332 I HA -0.015 4.156 4.170 0.002 0.000 0.246 332 I C 1.615 177.578 176.117 -0.257 0.000 1.106 332 I CA 1.090 62.283 61.300 -0.177 0.000 1.411 332 I CB -0.187 37.515 38.000 -0.497 0.000 1.082 332 I HN 0.253 nan 8.210 nan 0.000 0.420 333 Y N -0.341 120.068 120.300 0.182 0.000 2.467 333 Y HA 0.133 4.684 4.550 0.002 0.000 0.250 333 Y C 2.158 178.148 175.900 0.150 0.000 1.155 333 Y CA -0.249 57.974 58.100 0.206 0.000 1.249 333 Y CB -0.199 38.394 38.460 0.222 0.000 1.146 333 Y HN 0.095 nan 8.280 nan 0.000 0.524 334 E N 1.392 121.710 120.200 0.196 0.000 2.058 334 E HA -0.195 4.156 4.350 0.002 0.000 0.194 334 E C -0.790 175.883 176.600 0.123 0.000 0.997 334 E CA 1.683 58.171 56.400 0.147 0.000 0.801 334 E CB -0.618 29.144 29.700 0.103 0.000 0.746 334 E HN 0.262 nan 8.360 nan 0.000 0.450 335 P HA -0.192 nan 4.420 nan 0.000 0.215 335 P C 1.693 179.042 177.300 0.082 0.000 1.157 335 P CA 2.000 65.090 63.100 -0.017 0.000 0.874 335 P CB -0.294 31.210 31.700 -0.327 0.000 0.790 336 I N -4.065 116.601 120.570 0.160 0.000 2.286 336 I HA -0.153 4.018 4.170 0.002 0.000 0.245 336 I C 2.047 178.411 176.117 0.411 0.000 1.104 336 I CA 1.470 62.950 61.300 0.299 0.000 1.397 336 I CB -1.092 37.135 38.000 0.378 0.000 1.072 336 I HN -0.161 nan 8.210 nan 0.000 0.417 337 L N 1.644 123.099 121.223 0.387 0.000 2.042 337 L HA -0.160 4.181 4.340 0.002 0.000 0.210 337 L C 3.100 180.140 176.870 0.283 0.000 1.076 337 L CA 1.566 56.603 54.840 0.328 0.000 0.749 337 L CB -0.842 41.340 42.059 0.205 0.000 0.893 337 L HN 0.399 nan 8.230 nan 0.000 0.432 338 A N 0.048 122.986 122.820 0.195 0.000 1.930 338 A HA -0.203 4.118 4.320 0.002 0.000 0.217 338 A C 2.526 180.188 177.584 0.130 0.000 1.175 338 A CA 1.922 54.045 52.037 0.143 0.000 0.627 338 A CB -0.669 18.395 19.000 0.106 0.000 0.815 338 A HN 0.529 nan 8.150 nan 0.000 0.443 339 S N -1.158 114.629 115.700 0.145 0.000 2.383 339 S HA -0.210 4.261 4.470 0.002 0.000 0.227 339 S C 1.883 176.541 174.600 0.095 0.000 1.026 339 S CA 1.548 59.817 58.200 0.116 0.000 0.981 339 S CB -0.650 62.622 63.200 0.120 0.000 0.818 339 S HN 0.761 nan 8.310 nan 0.000 0.472 340 H N 0.319 119.398 119.070 0.014 0.000 2.355 340 H HA 0.274 4.831 4.556 0.002 0.000 0.303 340 H C 1.174 176.294 175.328 -0.347 0.000 1.061 340 H CA 1.547 57.478 56.048 -0.195 0.000 1.368 340 H CB -0.172 29.420 29.762 -0.284 0.000 1.412 340 H HN 0.469 nan 8.280 nan 0.000 0.523 341 F N -0.186 119.729 119.950 -0.058 0.000 2.714 341 F HA 0.292 4.820 4.527 0.002 0.000 0.294 341 F C 1.433 177.189 175.800 -0.074 0.000 1.120 341 F CA 0.522 58.456 58.000 -0.110 0.000 1.398 341 F CB 0.532 39.465 39.000 -0.111 0.000 1.120 341 F HN 0.442 nan 8.300 nan 0.000 0.589 342 G N 0.783 109.651 108.800 0.112 0.000 2.795 342 G HA2 -0.262 3.699 3.960 0.002 0.000 0.664 342 G HA3 -0.262 3.699 3.960 0.002 0.000 0.664 342 G C 0.111 175.061 174.900 0.083 0.000 1.381 342 G CA -0.319 44.826 45.100 0.074 0.000 0.853 342 G HN 0.206 nan 8.290 nan 0.000 0.545 343 E N 0.022 120.254 120.200 0.054 0.000 2.371 343 E HA 0.313 4.665 4.350 0.002 0.000 0.194 343 E C 2.727 179.342 176.600 0.024 0.000 1.012 343 E CA 1.541 57.966 56.400 0.042 0.000 0.860 343 E CB -0.109 29.613 29.700 0.037 0.000 0.811 343 E HN 0.937 nan 8.360 nan 0.000 0.502 344 A N 0.583 123.416 122.820 0.021 0.000 2.015 344 A HA -0.132 4.189 4.320 0.002 0.000 0.219 344 A C 2.026 179.600 177.584 -0.017 0.000 1.163 344 A CA 1.246 53.286 52.037 0.004 0.000 0.646 344 A CB -0.576 18.429 19.000 0.009 0.000 0.806 344 A HN 0.381 nan 8.150 nan 0.000 0.448 345 I N -3.157 117.400 120.570 -0.022 0.000 3.603 345 I HA 0.106 4.277 4.170 0.002 0.000 0.297 345 I C 1.698 177.763 176.117 -0.086 0.000 1.269 345 I CA 0.476 61.734 61.300 -0.069 0.000 1.361 345 I CB -0.399 37.541 38.000 -0.100 0.000 1.063 345 I HN 0.121 nan 8.210 nan 0.000 0.448 346 L N 1.095 122.287 121.223 -0.052 0.000 2.042 346 L HA -0.085 4.256 4.340 0.002 0.000 0.210 346 L C -0.038 176.814 176.870 -0.030 0.000 1.076 346 L CA 1.596 56.413 54.840 -0.039 0.000 0.749 346 L CB -2.157 39.901 42.059 -0.001 0.000 0.893 346 L HN 0.275 nan 8.230 nan 0.000 0.432 347 P HA -0.117 nan 4.420 nan 0.000 0.217 347 P C 0.965 178.252 177.300 -0.022 0.000 1.151 347 P CA 1.212 64.302 63.100 -0.016 0.000 0.828 347 P CB -0.014 31.672 31.700 -0.023 0.000 0.788 348 D N -0.487 119.870 120.400 -0.071 0.000 2.117 348 D HA -0.115 4.527 4.640 0.002 0.000 0.197 348 D C 2.071 178.348 176.300 -0.039 0.000 0.987 348 D CA 0.902 54.845 54.000 -0.095 0.000 0.829 348 D CB -0.519 40.159 40.800 -0.203 0.000 0.961 348 D HN 0.153 nan 8.370 nan 0.000 0.460 349 L N 1.039 122.220 121.223 -0.071 0.000 1.994 349 L HA -0.187 4.154 4.340 0.002 0.000 0.208 349 L C 2.542 179.391 176.870 -0.035 0.000 1.071 349 L CA 1.060 55.853 54.840 -0.079 0.000 0.745 349 L CB -0.223 41.757 42.059 -0.132 0.000 0.892 349 L HN -0.039 nan 8.230 nan 0.000 0.431 350 S N -1.494 114.198 115.700 -0.014 0.000 2.387 350 S HA -0.275 4.196 4.470 0.002 0.000 0.230 350 S C 1.848 176.449 174.600 0.002 0.000 1.035 350 S CA 1.211 59.408 58.200 -0.004 0.000 1.014 350 S CB -0.548 62.659 63.200 0.012 0.000 0.836 350 S HN 0.529 nan 8.310 nan 0.000 0.466 351 H N 1.350 120.389 119.070 -0.052 0.000 2.357 351 H HA 0.047 4.604 4.556 0.002 0.000 0.301 351 H C 2.119 177.420 175.328 -0.046 0.000 1.082 351 H CA 1.135 57.156 56.048 -0.045 0.000 1.342 351 H CB 0.070 29.809 29.762 -0.039 0.000 1.389 351 H HN 0.135 nan 8.280 nan 0.000 0.511 352 R N 0.587 121.086 120.500 -0.001 0.000 2.092 352 R HA -0.047 4.295 4.340 0.002 0.000 0.231 352 R C 2.658 178.901 176.300 -0.095 0.000 1.119 352 R CA 0.654 56.726 56.100 -0.047 0.000 0.970 352 R CB -0.732 29.571 30.300 0.005 0.000 0.864 352 R HN 0.441 nan 8.270 nan 0.000 0.440 353 I N 0.642 121.159 120.570 -0.087 0.000 2.286 353 I HA -0.250 3.922 4.170 0.002 0.000 0.248 353 I C 2.483 178.527 176.117 -0.121 0.000 1.115 353 I CA 1.427 62.674 61.300 -0.089 0.000 1.392 353 I CB -0.435 37.524 38.000 -0.069 0.000 1.065 353 I HN 0.061 nan 8.210 nan 0.000 0.418 354 A N 0.706 123.426 122.820 -0.166 0.000 1.873 354 A HA -0.169 4.152 4.320 0.002 0.000 0.215 354 A C 2.332 179.789 177.584 -0.212 0.000 1.186 354 A CA 1.367 53.279 52.037 -0.208 0.000 0.616 354 A CB -0.325 18.509 19.000 -0.277 0.000 0.823 354 A HN 0.173 nan 8.150 nan 0.000 0.442 355 K N 0.398 120.647 120.400 -0.251 0.000 2.032 355 K HA -0.125 4.196 4.320 0.002 0.000 0.209 355 K C 1.711 178.250 176.600 -0.102 0.000 1.048 355 K CA 1.436 57.611 56.287 -0.186 0.000 0.927 355 K CB -0.707 31.677 32.500 -0.195 0.000 0.712 355 K HN 0.474 nan 8.250 nan 0.000 0.441 356 N N 1.114 119.764 118.700 -0.083 0.000 2.104 356 N HA -0.141 4.600 4.740 0.002 0.000 0.190 356 N C 1.814 177.314 175.510 -0.017 0.000 1.024 356 N CA 1.414 54.440 53.050 -0.039 0.000 0.853 356 N CB -0.312 38.157 38.487 -0.030 0.000 1.008 356 N HN 0.201 nan 8.380 nan 0.000 0.424 357 A N 1.195 123.993 122.820 -0.037 0.000 1.883 357 A HA -0.071 4.251 4.320 0.002 0.000 0.217 357 A C 2.402 179.994 177.584 0.013 0.000 1.186 357 A CA 2.198 54.242 52.037 0.013 0.000 0.624 357 A CB -0.901 18.065 19.000 -0.056 0.000 0.822 357 A HN 0.343 nan 8.150 nan 0.000 0.444 358 A N -0.730 122.057 122.820 -0.055 0.000 1.933 358 A HA -0.125 4.196 4.320 0.002 0.000 0.218 358 A C 2.239 179.790 177.584 -0.055 0.000 1.175 358 A CA 2.346 54.340 52.037 -0.071 0.000 0.628 358 A CB -0.562 18.383 19.000 -0.090 0.000 0.814 358 A HN 0.461 nan 8.150 nan 0.000 0.444 359 K N -0.582 119.796 120.400 -0.037 0.000 2.103 359 K HA -0.034 4.287 4.320 0.002 0.000 0.204 359 K C 1.999 178.582 176.600 -0.028 0.000 1.052 359 K CA 1.471 57.742 56.287 -0.028 0.000 0.945 359 K CB -0.941 31.550 32.500 -0.015 0.000 0.722 359 K HN 0.348 nan 8.250 nan 0.000 0.443 360 V N 1.351 121.259 119.914 -0.010 0.000 2.295 360 V HA -0.169 3.952 4.120 0.002 0.000 0.246 360 V C 2.484 178.500 176.094 -0.131 0.000 1.049 360 V CA 2.136 64.424 62.300 -0.021 0.000 1.024 360 V CB -0.544 31.330 31.823 0.085 0.000 0.648 360 V HN 0.341 nan 8.190 nan 0.000 0.447 361 L N -0.595 120.525 121.223 -0.171 0.000 2.046 361 L HA -0.176 4.165 4.340 0.002 0.000 0.208 361 L C 2.805 179.562 176.870 -0.188 0.000 1.077 361 L CA 1.675 56.351 54.840 -0.273 0.000 0.747 361 L CB -0.579 41.336 42.059 -0.240 0.000 0.896 361 L HN 0.209 nan 8.230 nan 0.000 0.432 362 R N -0.288 120.140 120.500 -0.119 0.000 2.105 362 R HA -0.150 4.191 4.340 0.002 0.000 0.239 362 R C 2.494 178.756 176.300 -0.063 0.000 1.135 362 R CA 1.679 57.730 56.100 -0.082 0.000 0.967 362 R CB -0.424 29.842 30.300 -0.058 0.000 0.861 362 R HN 0.489 nan 8.270 nan 0.000 0.442 363 S N -0.782 114.884 115.700 -0.056 0.000 2.515 363 S HA 0.017 4.489 4.470 0.002 0.000 0.231 363 S C 1.355 175.942 174.600 -0.022 0.000 0.987 363 S CA 0.684 58.867 58.200 -0.028 0.000 0.936 363 S CB 0.341 63.537 63.200 -0.008 0.000 0.766 363 S HN 0.516 nan 8.310 nan 0.000 0.528 364 G N 1.129 109.888 108.800 -0.067 0.000 2.149 364 G HA2 -0.231 3.731 3.960 0.002 0.000 0.235 364 G HA3 -0.231 3.731 3.960 0.002 0.000 0.235 364 G C 0.281 175.222 174.900 0.068 0.000 1.018 364 G CA 0.365 45.444 45.100 -0.035 0.000 0.728 364 G HN 0.575 nan 8.290 nan 0.000 0.508 365 K N -0.192 120.198 120.400 -0.016 0.000 2.506 365 K HA 0.319 4.640 4.320 0.002 0.000 0.204 365 K C 1.416 177.904 176.600 -0.186 0.000 1.045 365 K CA 0.186 56.539 56.287 0.110 0.000 1.074 365 K CB 1.017 33.658 32.500 0.235 0.000 0.842 365 K HN 0.307 nan 8.250 nan 0.000 0.514 366 G N 1.341 109.716 108.800 -0.708 0.000 3.213 366 G HA2 0.229 4.191 3.960 0.002 0.000 0.263 366 G HA3 0.229 4.191 3.960 0.002 0.000 0.263 366 G C -0.692 173.033 174.900 -1.958 0.000 0.829 366 G CA -0.033 44.124 45.100 -1.573 0.000 1.983 366 G HN 0.026 nan 8.290 nan 0.000 0.616 367 F N -0.225 119.153 119.950 -0.953 0.000 2.556 367 F HA 0.406 4.934 4.527 0.002 0.000 0.314 367 F C -0.629 175.101 175.800 -0.118 0.000 1.106 367 F CA -1.362 56.315 58.000 -0.539 0.000 0.911 367 F CB 1.824 40.479 39.000 -0.574 0.000 1.190 367 F HN 0.110 nan 8.300 nan 0.000 0.448 368 Y N 1.917 122.465 120.300 0.413 0.000 2.404 368 Y HA 0.238 4.789 4.550 0.002 0.000 0.344 368 Y C 0.115 176.195 175.900 0.299 0.000 0.995 368 Y CA -1.041 57.305 58.100 0.411 0.000 1.201 368 Y CB -0.047 38.734 38.460 0.535 0.000 1.151 368 Y HN 0.406 nan 8.280 nan 0.000 0.517 369 D N 2.256 122.859 120.400 0.340 0.000 2.308 369 D HA 0.336 4.977 4.640 0.002 0.000 0.251 369 D C -0.460 175.804 176.300 -0.059 0.000 1.127 369 D CA 0.046 54.129 54.000 0.139 0.000 0.876 369 D CB 1.243 42.147 40.800 0.173 0.000 1.176 369 D HN 0.392 nan 8.370 nan 0.000 0.446 370 S N 0.493 115.986 115.700 -0.346 0.000 2.549 370 S HA 0.517 4.989 4.470 0.002 0.000 0.280 370 S C -0.794 173.425 174.600 -0.635 0.000 1.109 370 S CA -0.807 57.041 58.200 -0.586 0.000 0.905 370 S CB 2.507 65.184 63.200 -0.872 0.000 1.081 370 S HN 0.252 nan 8.310 nan 0.000 0.477 371 V N 3.180 122.754 119.914 -0.567 0.000 2.667 371 V HA 0.749 4.871 4.120 0.002 0.000 0.308 371 V C -1.036 174.856 176.094 -0.338 0.000 1.048 371 V CA -0.858 61.181 62.300 -0.435 0.000 0.928 371 V CB 1.542 33.056 31.823 -0.516 0.000 1.004 371 V HN 0.880 nan 8.190 nan 0.000 0.444 372 I N 6.755 127.304 120.570 -0.034 0.000 2.499 372 I HA 0.622 4.794 4.170 0.002 0.000 0.288 372 I C -1.393 174.832 176.117 0.179 0.000 1.048 372 I CA -0.690 60.693 61.300 0.138 0.000 1.062 372 I CB 1.546 39.786 38.000 0.399 0.000 1.238 372 I HN 0.746 nan 8.210 nan 0.000 0.426 373 I N 6.366 127.042 120.570 0.177 0.000 2.534 373 I HA 0.368 4.539 4.170 0.002 0.000 0.288 373 I C -1.098 175.165 176.117 0.244 0.000 1.077 373 I CA -0.156 61.277 61.300 0.222 0.000 1.051 373 I CB 1.976 40.090 38.000 0.189 0.000 1.234 373 I HN 0.552 nan 8.210 nan 0.000 0.425 374 S N 7.751 123.625 115.700 0.291 0.000 2.429 374 S HA 0.689 5.160 4.470 0.002 0.000 0.302 374 S C -0.837 173.885 174.600 0.205 0.000 1.115 374 S CA -0.542 57.807 58.200 0.248 0.000 1.095 374 S CB 0.520 63.878 63.200 0.263 0.000 0.987 374 S HN 0.503 nan 8.310 nan 0.000 0.474 375 L N 3.810 125.122 121.223 0.148 0.000 2.362 375 L HA 0.787 5.128 4.340 0.002 0.000 0.275 375 L C -0.095 176.940 176.870 0.274 0.000 0.998 375 L CA -0.845 54.072 54.840 0.128 0.000 0.820 375 L CB 1.885 43.790 42.059 -0.256 0.000 1.270 375 L HN 0.690 nan 8.230 nan 0.000 0.415 376 A N 2.768 125.812 122.820 0.373 0.000 2.330 376 A HA 0.453 4.774 4.320 0.002 0.000 0.327 376 A C -0.470 177.358 177.584 0.407 0.000 1.155 376 A CA -0.667 51.590 52.037 0.368 0.000 0.803 376 A CB 1.135 20.270 19.000 0.223 0.000 1.208 376 A HN 0.714 nan 8.150 nan 0.000 0.477 377 K N 2.390 122.948 120.400 0.263 0.000 2.436 377 K HA 0.074 4.395 4.320 0.002 0.000 0.282 377 K C -0.225 176.334 176.600 -0.069 0.000 1.044 377 K CA 0.272 56.489 56.287 -0.117 0.000 1.028 377 K CB 0.190 32.614 32.500 -0.127 0.000 0.919 377 K HN 0.653 nan 8.250 nan 0.000 0.474 378 K N 5.033 125.357 120.400 -0.128 0.000 2.355 378 K HA 0.121 4.442 4.320 0.002 0.000 0.270 378 K C -1.739 174.824 176.600 -0.062 0.000 1.003 378 K CA -1.303 54.949 56.287 -0.059 0.000 0.957 378 K CB 0.242 32.706 32.500 -0.060 0.000 0.939 378 K HN 0.584 nan 8.250 nan 0.000 0.482 379 P HA 0.000 nan 4.420 nan 0.000 0.216 379 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 379 P CB 0.000 31.692 31.700 -0.013 0.000 0.726