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 3ic8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SELILHHYPT SLFAEKARLX LGFKGVNWRS VTIPSIXPKP DLTALTGGYR DATA SEQUENCE KTPVLQIGAD IYCDTALXAR RLEQEKASPA FYPQGQEFAV AGLAAWADSV DATA SEQUENCE LFLHAVSLVF QXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPVEQ DATA SEQUENCE VKHQWPTFXS RLESQLSHGG DFLFGAPSIA DFSVAHTLWF LKQTPVTAPF DATA SEQUENCE VDDYPSVSVW LDRVLGFGHG SLSDLSSAAA IEIASNATPA PLPDETFIDP DATA SEQUENCE NGFKAGDKVA IAAVDYXXEA VEGELXFTGR EELILRREDN RAGVVHVHFP DATA SEQUENCE RLGFRVEKR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 E N 0.918 121.120 120.200 0.003 0.000 2.374 3 E HA 0.461 4.810 4.350 -0.000 0.000 0.260 3 E C -0.801 175.810 176.600 0.018 0.000 1.101 3 E CA -0.752 55.655 56.400 0.012 0.000 0.907 3 E CB 0.860 30.569 29.700 0.015 0.000 1.014 3 E HN 0.488 nan 8.360 nan 0.000 0.427 4 L N 3.104 124.349 121.223 0.036 0.000 2.265 4 L HA 0.343 4.682 4.340 -0.000 0.000 0.288 4 L C -0.502 176.418 176.870 0.083 0.000 1.058 4 L CA 0.228 55.089 54.840 0.035 0.000 0.809 4 L CB 0.621 42.707 42.059 0.045 0.000 1.179 4 L HN 0.369 nan 8.230 nan 0.000 0.429 5 I N 5.172 125.774 120.570 0.053 0.000 2.418 5 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 5 I C -0.926 175.210 176.117 0.031 0.000 1.008 5 I CA -0.761 60.569 61.300 0.050 0.000 1.104 5 I CB 1.997 40.005 38.000 0.013 0.000 1.264 5 I HN 0.327 nan 8.210 nan 0.000 0.438 6 L N 6.926 128.181 121.223 0.053 0.000 2.313 6 L HA 0.458 4.798 4.340 -0.000 0.000 0.283 6 L C -0.696 176.230 176.870 0.093 0.000 1.013 6 L CA -0.060 54.789 54.840 0.014 0.000 0.816 6 L CB 0.760 42.681 42.059 -0.231 0.000 1.236 6 L HN 0.460 nan 8.230 nan 0.000 0.419 7 H N 5.681 124.837 119.070 0.144 0.000 2.519 7 H HA 0.499 5.055 4.556 -0.000 0.000 0.316 7 H C -0.877 174.558 175.328 0.179 0.000 1.065 7 H CA -0.443 55.696 56.048 0.152 0.000 1.264 7 H CB 0.728 30.525 29.762 0.057 0.000 1.413 7 H HN 0.700 nan 8.280 nan 0.000 0.465 8 H N 1.223 120.323 119.070 0.051 0.000 3.017 8 H HA 0.157 4.713 4.556 -0.000 0.000 0.346 8 H C -1.658 173.652 175.328 -0.031 0.000 1.286 8 H CA -0.965 55.096 56.048 0.022 0.000 1.120 8 H CB 0.463 30.261 29.762 0.061 0.000 1.860 8 H HN 0.412 nan 8.280 nan 0.000 0.542 9 Y N 1.664 122.008 120.300 0.072 0.000 2.404 9 Y HA 0.205 4.754 4.550 -0.000 0.000 0.344 9 Y C -1.493 174.428 175.900 0.034 0.000 0.995 9 Y CA -1.705 56.401 58.100 0.010 0.000 1.201 9 Y CB 1.003 39.525 38.460 0.103 0.000 1.151 9 Y HN 0.452 nan 8.280 nan 0.000 0.517 10 P HA -0.159 nan 4.420 nan 0.000 0.217 10 P C 1.415 178.867 177.300 0.252 0.000 1.150 10 P CA 1.766 64.957 63.100 0.152 0.000 0.832 10 P CB 0.137 31.877 31.700 0.066 0.000 0.787 11 T N -4.775 109.913 114.554 0.225 0.000 3.088 11 T HA 0.058 4.408 4.350 -0.000 0.000 0.259 11 T C 0.977 175.827 174.700 0.250 0.000 1.122 11 T CA -0.067 62.163 62.100 0.217 0.000 1.095 11 T CB -0.812 68.148 68.868 0.152 0.000 0.930 11 T HN 0.030 nan 8.240 nan 0.000 0.508 12 S N 0.949 116.823 115.700 0.291 0.000 2.510 12 S HA 0.263 4.732 4.470 -0.000 0.000 0.279 12 S C 1.246 176.096 174.600 0.416 0.000 1.284 12 S CA -0.748 57.642 58.200 0.316 0.000 1.059 12 S CB 0.008 63.412 63.200 0.341 0.000 0.901 12 S HN 0.444 nan 8.310 nan 0.000 0.491 13 L N 4.589 126.084 121.223 0.454 0.000 2.083 13 L HA -0.041 4.298 4.340 -0.000 0.000 0.209 13 L C 2.109 179.513 176.870 0.889 0.000 1.083 13 L CA 1.418 56.640 54.840 0.637 0.000 0.752 13 L CB -0.559 41.635 42.059 0.224 0.000 0.899 13 L HN 0.805 nan 8.230 nan 0.000 0.433 14 F N 0.990 121.344 119.950 0.674 0.000 2.216 14 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 14 F C 2.357 178.329 175.800 0.288 0.000 1.085 14 F CA 1.098 59.441 58.000 0.572 0.000 1.326 14 F CB 0.013 39.287 39.000 0.457 0.000 1.027 14 F HN -0.010 nan 8.300 nan 0.000 0.497 15 A N -0.460 122.451 122.820 0.153 0.000 2.168 15 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 15 A C 1.884 179.339 177.584 -0.214 0.000 1.152 15 A CA 1.215 53.231 52.037 -0.035 0.000 0.716 15 A CB -0.719 18.423 19.000 0.236 0.000 0.794 15 A HN 0.481 nan 8.150 nan 0.000 0.465 16 E N 0.561 120.664 120.200 -0.162 0.000 2.153 16 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 16 E C 1.880 178.138 176.600 -0.571 0.000 0.988 16 E CA 1.557 57.748 56.400 -0.348 0.000 0.811 16 E CB -0.174 29.268 29.700 -0.429 0.000 0.746 16 E HN 0.616 nan 8.360 nan 0.000 0.466 17 K N -0.441 119.457 120.400 -0.837 0.000 2.057 17 K HA -0.108 4.211 4.320 -0.000 0.000 0.207 17 K C 2.002 178.231 176.600 -0.618 0.000 1.049 17 K CA 1.223 57.005 56.287 -0.841 0.000 0.931 17 K CB -0.233 31.595 32.500 -1.119 0.000 0.714 17 K HN 0.187 nan 8.250 nan 0.000 0.440 18 A N 0.950 123.408 122.820 -0.603 0.000 1.933 18 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 18 A C 2.092 179.304 177.584 -0.620 0.000 1.175 18 A CA 1.509 53.217 52.037 -0.549 0.000 0.628 18 A CB -0.436 18.279 19.000 -0.475 0.000 0.814 18 A HN 0.279 nan 8.150 nan 0.000 0.444 19 R N -0.850 119.268 120.500 -0.638 0.000 2.081 19 R HA 0.078 4.418 4.340 -0.000 0.000 0.235 19 R C 0.742 176.714 176.300 -0.547 0.000 1.131 19 R CA 0.518 56.185 56.100 -0.721 0.000 0.960 19 R CB -0.482 29.306 30.300 -0.853 0.000 0.856 19 R HN 0.500 nan 8.270 nan 0.000 0.436 23 G N 0.230 109.012 108.800 -0.029 0.000 2.422 23 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 23 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 23 G C 1.242 176.202 174.900 0.099 0.000 1.146 23 G CA 1.180 46.357 45.100 0.129 0.000 0.769 23 G HN 0.262 nan 8.290 nan 0.000 0.547 24 F N 1.563 121.387 119.950 -0.210 0.000 2.134 24 F HA 0.060 4.586 4.527 -0.000 0.000 0.299 24 F C 2.482 178.067 175.800 -0.359 0.000 1.097 24 F CA 1.494 59.245 58.000 -0.415 0.000 1.264 24 F CB 0.038 38.601 39.000 -0.728 0.000 1.001 24 F HN -0.092 nan 8.300 nan 0.000 0.479 25 K N 0.720 120.853 120.400 -0.446 0.000 2.147 25 K HA 0.006 4.325 4.320 -0.000 0.000 0.205 25 K C 1.729 178.161 176.600 -0.281 0.000 1.049 25 K CA 1.065 57.083 56.287 -0.448 0.000 0.936 25 K CB -1.288 31.057 32.500 -0.259 0.000 0.722 25 K HN 0.509 nan 8.250 nan 0.000 0.446 26 G N 0.956 109.671 108.800 -0.142 0.000 2.160 26 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.251 26 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.251 26 G C -0.048 174.840 174.900 -0.021 0.000 1.008 26 G CA 0.510 45.579 45.100 -0.052 0.000 0.724 26 G HN 0.282 nan 8.290 nan 0.000 0.514 27 V N 0.494 120.405 119.914 -0.006 0.000 2.398 27 V HA 0.628 4.747 4.120 -0.000 0.000 0.286 27 V C 0.178 176.343 176.094 0.118 0.000 1.026 27 V CA -1.429 60.880 62.300 0.015 0.000 0.868 27 V CB 0.994 32.801 31.823 -0.026 0.000 0.982 27 V HN 0.300 nan 8.190 nan 0.000 0.443 28 N N 8.125 126.881 118.700 0.094 0.000 2.479 28 N HA 0.287 5.027 4.740 -0.000 0.000 0.257 28 N C -0.463 175.159 175.510 0.186 0.000 1.232 28 N CA 0.051 53.164 53.050 0.105 0.000 0.920 28 N CB 0.571 39.059 38.487 0.002 0.000 1.105 28 N HN 0.870 nan 8.380 nan 0.000 0.444 29 W N -0.067 121.200 121.300 -0.054 0.000 3.029 29 W HA 0.546 5.206 4.660 -0.001 0.000 0.339 29 W C -0.762 175.724 176.519 -0.055 0.000 1.198 29 W CA -0.761 56.545 57.345 -0.064 0.000 1.148 29 W CB 0.705 30.113 29.460 -0.088 0.000 1.451 29 W HN 0.074 nan 8.180 nan 0.000 0.564 30 R N 1.590 122.196 120.500 0.177 0.000 2.460 30 R HA 0.419 4.758 4.340 -0.000 0.000 0.303 30 R C -0.487 175.890 176.300 0.129 0.000 0.968 30 R CA -0.888 55.226 56.100 0.024 0.000 0.889 30 R CB 1.779 32.088 30.300 0.015 0.000 1.123 30 R HN 0.485 nan 8.270 nan 0.000 0.455 31 S N 2.006 117.704 115.700 -0.003 0.000 2.498 31 S HA 0.361 4.831 4.470 -0.000 0.000 0.324 31 S C -0.572 174.076 174.600 0.080 0.000 1.071 31 S CA -0.611 57.683 58.200 0.157 0.000 1.113 31 S CB 0.497 63.732 63.200 0.057 0.000 0.976 31 S HN 0.260 nan 8.310 nan 0.000 0.462 32 V N 5.758 125.693 119.914 0.036 0.000 2.350 32 V HA 0.358 4.478 4.120 -0.000 0.000 0.276 32 V C 0.629 176.693 176.094 -0.049 0.000 1.028 32 V CA -0.618 61.639 62.300 -0.071 0.000 0.860 32 V CB 1.271 32.921 31.823 -0.288 0.000 0.990 32 V HN 0.878 nan 8.190 nan 0.000 0.453 33 T N 6.635 121.141 114.554 -0.080 0.000 2.884 33 T HA 0.485 4.834 4.350 -0.000 0.000 0.298 33 T C 0.092 174.725 174.700 -0.113 0.000 0.998 33 T CA 0.118 62.125 62.100 -0.155 0.000 1.124 33 T CB 0.408 69.213 68.868 -0.104 0.000 0.931 33 T HN 0.389 nan 8.240 nan 0.000 0.531 34 I N 6.067 126.513 120.570 -0.207 0.000 2.331 34 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 34 I C -1.789 174.256 176.117 -0.119 0.000 0.998 34 I CA -2.546 58.608 61.300 -0.243 0.000 1.267 34 I CB 1.383 39.000 38.000 -0.637 0.000 1.386 34 I HN 0.376 nan 8.210 nan 0.000 0.476 35 P HA 0.100 nan 4.420 nan 0.000 0.271 35 P C 0.268 177.676 177.300 0.181 0.000 1.216 35 P CA -0.095 63.046 63.100 0.068 0.000 0.771 35 P CB 1.186 32.914 31.700 0.047 0.000 0.864 36 S N 1.578 117.398 115.700 0.200 0.000 2.442 36 S HA -0.053 4.416 4.470 -0.000 0.000 0.236 36 S C 1.328 176.004 174.600 0.127 0.000 1.007 36 S CA 0.645 58.966 58.200 0.201 0.000 0.965 36 S CB -0.464 62.804 63.200 0.114 0.000 0.773 36 S HN 0.393 nan 8.310 nan 0.000 0.504 40 K N 1.312 121.730 120.400 0.029 0.000 2.762 40 K HA 0.287 4.607 4.320 -0.000 0.000 0.180 40 K C -1.998 174.612 176.600 0.017 0.000 1.067 40 K CA -1.365 54.935 56.287 0.023 0.000 0.973 40 K CB 1.845 34.358 32.500 0.021 0.000 1.290 40 K HN 0.220 nan 8.250 nan 0.000 0.604 41 P HA -0.171 nan 4.420 nan 0.000 0.217 41 P C 0.192 177.500 177.300 0.013 0.000 1.150 41 P CA 1.233 64.343 63.100 0.016 0.000 0.832 41 P CB 0.374 32.084 31.700 0.017 0.000 0.787 42 D N -0.191 120.218 120.400 0.015 0.000 2.097 42 D HA -0.119 4.520 4.640 -0.000 0.000 0.195 42 D C 2.016 178.312 176.300 -0.006 0.000 0.989 42 D CA 0.732 54.743 54.000 0.017 0.000 0.827 42 D CB -1.036 39.785 40.800 0.036 0.000 0.966 42 D HN 0.066 nan 8.370 nan 0.000 0.456 43 L N 0.346 121.556 121.223 -0.022 0.000 2.056 43 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 43 L C 2.237 179.074 176.870 -0.056 0.000 1.078 43 L CA 1.638 56.428 54.840 -0.084 0.000 0.749 43 L CB -0.877 41.136 42.059 -0.076 0.000 0.901 43 L HN -0.016 nan 8.230 nan 0.000 0.433 44 T N -1.077 113.469 114.554 -0.013 0.000 2.833 44 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 44 T C 1.850 176.555 174.700 0.008 0.000 1.054 44 T CA 1.135 63.241 62.100 0.011 0.000 1.135 44 T CB -0.215 68.666 68.868 0.022 0.000 0.869 44 T HN 0.538 nan 8.240 nan 0.000 0.466 45 A N 0.972 123.791 122.820 -0.002 0.000 1.902 45 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 45 A C 2.233 179.813 177.584 -0.007 0.000 1.181 45 A CA 1.323 53.361 52.037 0.001 0.000 0.623 45 A CB -0.677 18.325 19.000 0.004 0.000 0.818 45 A HN 0.568 nan 8.150 nan 0.000 0.443 46 L N -0.584 120.619 121.223 -0.032 0.000 2.044 46 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 46 L C 2.837 179.684 176.870 -0.038 0.000 1.075 46 L CA 1.833 56.644 54.840 -0.047 0.000 0.747 46 L CB -0.876 41.120 42.059 -0.106 0.000 0.903 46 L HN 0.613 nan 8.230 nan 0.000 0.435 47 T N -3.527 111.013 114.554 -0.022 0.000 3.065 47 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 47 T C 1.423 176.165 174.700 0.071 0.000 1.099 47 T CA 0.468 62.579 62.100 0.019 0.000 1.063 47 T CB 0.456 69.382 68.868 0.096 0.000 0.948 47 T HN 0.494 nan 8.240 nan 0.000 0.506 48 G N 0.468 109.302 108.800 0.057 0.000 2.147 48 G HA2 0.123 4.083 3.960 -0.000 0.000 0.244 48 G HA3 0.123 4.083 3.960 -0.000 0.000 0.244 48 G C 1.122 176.079 174.900 0.095 0.000 1.005 48 G CA 0.477 45.619 45.100 0.069 0.000 0.713 48 G HN 1.762 nan 8.290 nan 0.000 0.515 49 G N -1.514 107.347 108.800 0.101 0.000 2.254 49 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.225 49 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.225 49 G C 0.540 175.532 174.900 0.153 0.000 1.003 49 G CA 0.701 45.862 45.100 0.102 0.000 0.622 49 G HN 2.162 nan 8.290 nan 0.000 0.507 50 Y N 2.018 122.374 120.300 0.093 0.000 2.745 50 Y HA 0.379 4.929 4.550 -0.000 0.000 0.335 50 Y C 1.391 177.350 175.900 0.099 0.000 1.212 50 Y CA 1.469 59.649 58.100 0.134 0.000 1.535 50 Y CB 0.421 39.013 38.460 0.220 0.000 1.220 50 Y HN 0.511 nan 8.280 nan 0.000 0.531 51 R N 3.781 124.153 120.500 -0.214 0.000 2.362 51 R HA 0.270 4.610 4.340 -0.000 0.000 0.227 51 R C 0.997 177.135 176.300 -0.271 0.000 0.905 51 R CA 0.628 56.636 56.100 -0.153 0.000 1.067 51 R CB -1.224 29.048 30.300 -0.047 0.000 1.078 51 R HN 0.757 nan 8.270 nan 0.000 0.516 52 K N 1.344 121.289 120.400 -0.758 0.000 2.448 52 K HA 0.424 4.744 4.320 -0.000 0.000 0.278 52 K C 0.416 177.002 176.600 -0.023 0.000 1.009 52 K CA 0.568 56.600 56.287 -0.425 0.000 0.995 52 K CB -0.232 31.959 32.500 -0.514 0.000 0.917 52 K HN 0.736 nan 8.250 nan 0.000 0.481 53 T N 0.204 114.877 114.554 0.198 0.000 2.865 53 T HA 0.777 5.127 4.350 -0.000 0.000 0.294 53 T C -2.737 172.194 174.700 0.386 0.000 1.119 53 T CA -1.665 60.606 62.100 0.285 0.000 1.007 53 T CB 1.605 70.608 68.868 0.225 0.000 1.225 53 T HN 0.444 nan 8.240 nan 0.000 0.515 54 P HA 0.618 nan 4.420 nan 0.000 0.278 54 P C -1.204 176.196 177.300 0.165 0.000 1.266 54 P CA -0.712 62.504 63.100 0.193 0.000 0.807 54 P CB 0.556 32.307 31.700 0.085 0.000 1.094 55 V N 0.942 120.950 119.914 0.156 0.000 2.656 55 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 55 V C -0.222 175.954 176.094 0.137 0.000 1.051 55 V CA -0.784 61.595 62.300 0.132 0.000 0.893 55 V CB 2.005 33.888 31.823 0.099 0.000 0.999 55 V HN 0.426 nan 8.190 nan 0.000 0.426 56 L N 4.144 125.418 121.223 0.085 0.000 2.272 56 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 56 L C -0.312 176.652 176.870 0.157 0.000 1.032 56 L CA -0.162 54.717 54.840 0.064 0.000 0.810 56 L CB 1.517 43.536 42.059 -0.066 0.000 1.205 56 L HN 0.897 nan 8.230 nan 0.000 0.422 57 Q N 5.997 125.898 119.800 0.169 0.000 2.331 57 Q HA 0.556 4.896 4.340 -0.000 0.000 0.267 57 Q C -1.657 174.411 176.000 0.113 0.000 1.006 57 Q CA -0.655 55.249 55.803 0.169 0.000 0.818 57 Q CB 1.973 30.855 28.738 0.240 0.000 1.276 57 Q HN 0.684 nan 8.270 nan 0.000 0.450 58 I N 4.620 125.260 120.570 0.117 0.000 2.448 58 I HA 0.430 4.599 4.170 -0.000 0.000 0.281 58 I C 0.778 176.928 176.117 0.055 0.000 1.027 58 I CA -0.405 60.936 61.300 0.068 0.000 1.111 58 I CB 1.098 39.128 38.000 0.050 0.000 1.236 58 I HN 1.057 nan 8.210 nan 0.000 0.452 59 G N 5.219 114.041 108.800 0.037 0.000 2.602 59 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.310 59 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.310 59 G C 0.662 175.571 174.900 0.015 0.000 1.183 59 G CA 0.543 45.654 45.100 0.018 0.000 0.979 59 G HN 0.907 nan 8.290 nan 0.000 0.545 60 A N 0.241 123.055 122.820 -0.011 0.000 2.460 60 A HA 0.514 4.834 4.320 -0.000 0.000 0.258 60 A C 0.308 177.878 177.584 -0.024 0.000 1.300 60 A CA 0.723 52.744 52.037 -0.027 0.000 0.913 60 A CB 0.127 19.087 19.000 -0.067 0.000 1.031 60 A HN 0.480 nan 8.150 nan 0.000 0.512 61 D N 0.024 120.421 120.400 -0.006 0.000 2.308 61 D HA 0.501 5.140 4.640 -0.000 0.000 0.242 61 D C -1.302 174.919 176.300 -0.131 0.000 1.059 61 D CA -0.002 53.971 54.000 -0.045 0.000 0.830 61 D CB 1.932 42.695 40.800 -0.063 0.000 1.161 61 D HN 0.096 nan 8.370 nan 0.000 0.494 62 I N 2.642 123.084 120.570 -0.213 0.000 2.406 62 I HA 0.206 4.375 4.170 -0.000 0.000 0.290 62 I C -0.959 174.916 176.117 -0.404 0.000 0.999 62 I CA -0.484 60.700 61.300 -0.194 0.000 1.124 62 I CB 1.063 38.979 38.000 -0.139 0.000 1.289 62 I HN 0.211 nan 8.210 nan 0.000 0.441 63 Y N 4.811 124.984 120.300 -0.211 0.000 2.331 63 Y HA 0.548 5.098 4.550 -0.001 0.000 0.338 63 Y C -0.141 175.613 175.900 -0.244 0.000 0.992 63 Y CA -0.663 57.279 58.100 -0.262 0.000 1.121 63 Y CB 1.382 39.683 38.460 -0.265 0.000 1.184 63 Y HN 0.412 nan 8.280 nan 0.000 0.469 64 C N 2.198 121.355 119.300 -0.239 0.000 2.456 64 C HA 0.679 5.138 4.460 -0.000 0.000 0.325 64 C C -0.647 174.304 174.990 -0.064 0.000 1.217 64 C CA -0.981 57.898 59.018 -0.231 0.000 1.687 64 C CB 0.601 27.909 27.740 -0.721 0.000 2.270 64 C HN 1.015 nan 8.230 nan 0.000 0.499 65 D N 0.602 121.073 120.400 0.119 0.000 9.701 65 D HA -0.127 4.512 4.640 -0.000 0.000 0.276 65 D C 0.700 177.046 176.300 0.077 0.000 2.723 65 D CA 0.405 54.519 54.000 0.190 0.000 2.595 65 D CB -0.130 40.805 40.800 0.225 0.000 1.021 65 D HN 0.636 nan 8.370 nan 0.000 0.736 66 T N 2.461 117.051 114.554 0.060 0.000 2.788 66 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 66 T C 1.907 176.534 174.700 -0.122 0.000 1.044 66 T CA 1.764 63.818 62.100 -0.077 0.000 1.139 66 T CB -0.224 68.564 68.868 -0.132 0.000 0.867 66 T HN 0.584 nan 8.240 nan 0.000 0.454 67 A N 0.762 123.553 122.820 -0.048 0.000 1.930 67 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 67 A C 1.263 178.817 177.584 -0.050 0.000 1.175 67 A CA 0.627 52.633 52.037 -0.053 0.000 0.627 67 A CB -0.579 18.428 19.000 0.012 0.000 0.815 67 A HN 0.404 nan 8.150 nan 0.000 0.443 71 R N 0.148 120.625 120.500 -0.038 0.000 2.092 71 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 71 R C 2.176 178.441 176.300 -0.059 0.000 1.119 71 R CA 1.541 57.644 56.100 0.005 0.000 0.970 71 R CB -0.173 30.096 30.300 -0.053 0.000 0.864 71 R HN 0.380 nan 8.270 nan 0.000 0.440 72 R N 1.509 121.906 120.500 -0.171 0.000 2.081 72 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 72 R C 1.994 178.162 176.300 -0.219 0.000 1.131 72 R CA 1.383 57.306 56.100 -0.295 0.000 0.960 72 R CB -0.664 29.224 30.300 -0.687 0.000 0.856 72 R HN 0.200 nan 8.270 nan 0.000 0.436 73 L N 0.030 121.161 121.223 -0.154 0.000 2.083 73 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 73 L C 2.339 179.217 176.870 0.013 0.000 1.083 73 L CA 1.643 56.447 54.840 -0.059 0.000 0.752 73 L CB -0.440 41.649 42.059 0.050 0.000 0.899 73 L HN 0.245 nan 8.230 nan 0.000 0.433 74 E N 0.291 120.548 120.200 0.096 0.000 2.077 74 E HA -0.293 4.056 4.350 -0.000 0.000 0.193 74 E C 2.196 178.803 176.600 0.011 0.000 0.989 74 E CA 1.386 57.848 56.400 0.104 0.000 0.800 74 E CB -0.048 29.782 29.700 0.217 0.000 0.746 74 E HN 0.445 nan 8.360 nan 0.000 0.452 75 Q N 0.075 119.862 119.800 -0.022 0.000 2.119 75 Q HA -0.248 4.092 4.340 -0.000 0.000 0.201 75 Q C 1.991 177.957 176.000 -0.057 0.000 0.972 75 Q CA 1.751 57.528 55.803 -0.044 0.000 0.847 75 Q CB -0.119 28.583 28.738 -0.060 0.000 0.903 75 Q HN 0.231 nan 8.270 nan 0.000 0.433 76 E N 1.070 121.225 120.200 -0.076 0.000 2.028 76 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 76 E C -0.045 176.513 176.600 -0.069 0.000 0.988 76 E CA 1.196 57.549 56.400 -0.077 0.000 0.799 76 E CB 0.217 29.858 29.700 -0.097 0.000 0.755 76 E HN 0.148 nan 8.360 nan 0.000 0.447 77 K N -1.417 118.937 120.400 -0.077 0.000 2.507 77 K HA 0.494 4.813 4.320 -0.000 0.000 0.252 77 K C 0.035 176.578 176.600 -0.095 0.000 0.943 77 K CA 0.156 56.390 56.287 -0.087 0.000 0.808 77 K CB 1.481 33.916 32.500 -0.108 0.000 1.142 77 K HN 0.055 nan 8.250 nan 0.000 0.426 78 A N 2.605 125.379 122.820 -0.077 0.000 1.930 78 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 78 A C 0.867 178.389 177.584 -0.104 0.000 1.175 78 A CA 1.507 53.504 52.037 -0.067 0.000 0.627 78 A CB -0.171 18.804 19.000 -0.042 0.000 0.815 78 A HN 0.596 nan 8.150 nan 0.000 0.443 79 S N -0.041 115.578 115.700 -0.135 0.000 2.513 79 S HA 0.603 5.073 4.470 -0.000 0.000 0.299 79 S C -3.128 171.307 174.600 -0.275 0.000 1.087 79 S CA -1.825 56.272 58.200 -0.172 0.000 1.012 79 S CB 1.663 64.797 63.200 -0.110 0.000 1.044 79 S HN 0.123 nan 8.310 nan 0.000 0.485 80 P HA 0.307 nan 4.420 nan 0.000 0.275 80 P C -0.765 176.322 177.300 -0.356 0.000 1.227 80 P CA -0.321 62.546 63.100 -0.389 0.000 0.781 80 P CB 0.590 31.928 31.700 -0.602 0.000 0.906 81 A N 2.775 125.511 122.820 -0.141 0.000 2.440 81 A HA 0.191 4.511 4.320 -0.000 0.000 0.251 81 A C 0.784 178.350 177.584 -0.029 0.000 1.089 81 A CA -0.253 51.744 52.037 -0.067 0.000 0.779 81 A CB -0.579 18.428 19.000 0.011 0.000 1.022 81 A HN 0.439 nan 8.150 nan 0.000 0.492 82 F N 0.811 120.773 119.950 0.019 0.000 2.186 82 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 82 F C 0.302 175.777 175.800 -0.542 0.000 1.090 82 F CA 1.484 59.321 58.000 -0.272 0.000 1.307 82 F CB -0.306 38.471 39.000 -0.371 0.000 1.019 82 F HN 0.561 nan 8.300 nan 0.000 0.489 83 Y N 0.163 120.534 120.300 0.119 0.000 2.686 83 Y HA 0.388 4.938 4.550 -0.001 0.000 0.331 83 Y C -2.359 173.537 175.900 -0.007 0.000 0.996 83 Y CA -3.525 54.584 58.100 0.015 0.000 1.293 83 Y CB -0.059 38.407 38.460 0.010 0.000 1.092 83 Y HN -0.205 nan 8.280 nan 0.000 0.524 84 P HA -0.003 nan 4.420 nan 0.000 0.268 84 P C -0.247 177.089 177.300 0.060 0.000 1.205 84 P CA -0.201 62.929 63.100 0.050 0.000 0.771 84 P CB 0.747 32.465 31.700 0.030 0.000 0.858 85 Q N 1.221 121.055 119.800 0.057 0.000 2.286 85 Q HA 0.227 4.567 4.340 -0.000 0.000 0.290 85 Q C 1.268 177.299 176.000 0.052 0.000 1.049 85 Q CA 1.296 57.130 55.803 0.051 0.000 0.923 85 Q CB -0.190 28.573 28.738 0.041 0.000 1.183 85 Q HN 0.870 nan 8.270 nan 0.000 0.383 86 G N 3.054 111.885 108.800 0.052 0.000 2.179 86 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 86 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 86 G C 0.446 175.388 174.900 0.070 0.000 0.977 86 G CA 0.459 45.593 45.100 0.056 0.000 0.641 86 G HN 0.674 nan 8.290 nan 0.000 0.533 87 Q N -0.781 119.053 119.800 0.057 0.000 2.139 87 Q HA 0.313 4.652 4.340 -0.000 0.000 0.219 87 Q C 1.623 177.618 176.000 -0.009 0.000 0.805 87 Q CA 0.170 55.990 55.803 0.029 0.000 1.024 87 Q CB 0.499 29.226 28.738 -0.019 0.000 1.163 87 Q HN 0.548 nan 8.270 nan 0.000 0.485 88 E N 0.351 120.591 120.200 0.068 0.000 2.051 88 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 88 E C 1.165 177.838 176.600 0.123 0.000 0.991 88 E CA 1.196 57.660 56.400 0.105 0.000 0.799 88 E CB -0.045 29.701 29.700 0.077 0.000 0.748 88 E HN 0.305 nan 8.360 nan 0.000 0.449 89 F N 1.005 120.956 119.950 0.002 0.000 2.146 89 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 89 F C 2.136 177.951 175.800 0.025 0.000 1.096 89 F CA 1.376 59.384 58.000 0.014 0.000 1.275 89 F CB -0.331 38.679 39.000 0.017 0.000 1.008 89 F HN 0.015 nan 8.300 nan 0.000 0.480 90 A N -0.231 122.660 122.820 0.117 0.000 1.902 90 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 90 A C 2.298 179.836 177.584 -0.077 0.000 1.181 90 A CA 1.891 53.974 52.037 0.076 0.000 0.623 90 A CB -1.363 17.802 19.000 0.276 0.000 0.818 90 A HN 0.287 nan 8.150 nan 0.000 0.443 91 V N -0.283 119.420 119.914 -0.352 0.000 2.358 91 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 91 V C 3.054 179.079 176.094 -0.116 0.000 1.047 91 V CA 1.904 63.931 62.300 -0.455 0.000 1.035 91 V CB -1.066 30.425 31.823 -0.553 0.000 0.658 91 V HN 0.618 nan 8.190 nan 0.000 0.452 92 A N 0.300 123.104 122.820 -0.026 0.000 1.902 92 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 92 A C 2.400 179.945 177.584 -0.065 0.000 1.181 92 A CA 1.931 53.986 52.037 0.030 0.000 0.623 92 A CB -1.178 17.831 19.000 0.015 0.000 0.818 92 A HN 0.527 nan 8.150 nan 0.000 0.443 93 G N -0.343 108.332 108.800 -0.207 0.000 2.418 93 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 93 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 93 G C 1.481 176.387 174.900 0.009 0.000 1.158 93 G CA 1.150 46.145 45.100 -0.176 0.000 0.771 93 G HN 0.446 nan 8.290 nan 0.000 0.545 94 L N 1.321 122.577 121.223 0.055 0.000 2.083 94 L HA 0.156 4.496 4.340 -0.000 0.000 0.209 94 L C 3.065 180.076 176.870 0.235 0.000 1.083 94 L CA 2.006 56.946 54.840 0.165 0.000 0.752 94 L CB -0.612 41.585 42.059 0.231 0.000 0.899 94 L HN 0.238 nan 8.230 nan 0.000 0.433 95 A N -0.669 122.236 122.820 0.142 0.000 1.902 95 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 95 A C 2.441 180.089 177.584 0.106 0.000 1.181 95 A CA 1.703 53.807 52.037 0.113 0.000 0.623 95 A CB -1.103 17.922 19.000 0.040 0.000 0.818 95 A HN 0.531 nan 8.150 nan 0.000 0.443 96 A N -1.618 121.260 122.820 0.098 0.000 1.933 96 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 96 A C 1.979 179.634 177.584 0.119 0.000 1.175 96 A CA 1.523 53.612 52.037 0.086 0.000 0.628 96 A CB -0.878 18.162 19.000 0.066 0.000 0.814 96 A HN 0.871 nan 8.150 nan 0.000 0.444 97 W N 0.748 122.037 121.300 -0.017 0.000 2.358 97 W HA -0.109 4.551 4.660 -0.001 0.000 0.303 97 W C 2.347 178.845 176.519 -0.036 0.000 1.208 97 W CA 2.109 59.435 57.345 -0.031 0.000 1.274 97 W CB -0.166 29.262 29.460 -0.054 0.000 1.138 97 W HN 0.333 nan 8.180 nan 0.000 0.515 98 A N 0.127 122.951 122.820 0.007 0.000 1.930 98 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 98 A C 1.713 179.219 177.584 -0.131 0.000 1.175 98 A CA 2.006 53.931 52.037 -0.187 0.000 0.627 98 A CB -0.972 18.081 19.000 0.087 0.000 0.815 98 A HN 0.293 nan 8.150 nan 0.000 0.443 99 D N 0.051 120.432 120.400 -0.032 0.000 2.178 99 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 99 D C 2.359 178.686 176.300 0.044 0.000 0.980 99 D CA 1.758 55.761 54.000 0.005 0.000 0.842 99 D CB -0.093 40.715 40.800 0.014 0.000 0.948 99 D HN 0.605 nan 8.370 nan 0.000 0.472 100 S N -0.402 115.267 115.700 -0.051 0.000 2.432 100 S HA 0.007 4.477 4.470 -0.000 0.000 0.203 100 S C 2.222 176.744 174.600 -0.131 0.000 0.987 100 S CA 0.188 58.364 58.200 -0.040 0.000 0.908 100 S CB -0.610 62.570 63.200 -0.034 0.000 0.883 100 S HN 0.021 nan 8.310 nan 0.000 0.577 101 V N 2.196 121.890 119.914 -0.366 0.000 2.261 101 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 101 V C 2.569 178.424 176.094 -0.398 0.000 1.047 101 V CA 1.818 63.884 62.300 -0.389 0.000 1.015 101 V CB -0.945 30.411 31.823 -0.779 0.000 0.642 101 V HN 0.329 nan 8.190 nan 0.000 0.446 102 L N -0.919 119.851 121.223 -0.755 0.000 2.027 102 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 102 L C 2.160 179.017 176.870 -0.023 0.000 1.074 102 L CA 1.936 56.504 54.840 -0.454 0.000 0.745 102 L CB -0.740 40.971 42.059 -0.579 0.000 0.898 102 L HN 0.359 nan 8.230 nan 0.000 0.433 103 F N -0.963 118.879 119.950 -0.180 0.000 2.134 103 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 103 F C 2.022 177.727 175.800 -0.158 0.000 1.097 103 F CA 1.326 59.225 58.000 -0.167 0.000 1.264 103 F CB -0.290 38.642 39.000 -0.114 0.000 1.001 103 F HN 0.022 nan 8.300 nan 0.000 0.479 104 L N -0.048 121.066 121.223 -0.183 0.000 2.083 104 L HA -0.209 4.130 4.340 -0.000 0.000 0.209 104 L C 2.374 179.135 176.870 -0.181 0.000 1.083 104 L CA 1.776 56.484 54.840 -0.220 0.000 0.752 104 L CB -1.407 40.616 42.059 -0.060 0.000 0.899 104 L HN 0.138 nan 8.230 nan 0.000 0.433 105 H N -1.106 117.864 119.070 -0.168 0.000 2.321 105 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 105 H C 2.160 177.282 175.328 -0.343 0.000 1.087 105 H CA 1.522 57.498 56.048 -0.120 0.000 1.319 105 H CB -0.260 29.603 29.762 0.168 0.000 1.379 105 H HN 0.334 nan 8.280 nan 0.000 0.501 106 A N 0.356 122.993 122.820 -0.306 0.000 1.902 106 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 106 A C 2.604 179.938 177.584 -0.417 0.000 1.181 106 A CA 1.782 53.534 52.037 -0.475 0.000 0.623 106 A CB -1.096 17.651 19.000 -0.421 0.000 0.818 106 A HN 0.383 nan 8.150 nan 0.000 0.443 107 V N -1.918 117.669 119.914 -0.544 0.000 2.490 107 V HA -0.153 3.966 4.120 -0.000 0.000 0.250 107 V C 2.141 178.178 176.094 -0.095 0.000 1.061 107 V CA 2.869 65.017 62.300 -0.253 0.000 1.064 107 V CB -0.810 30.803 31.823 -0.349 0.000 0.670 107 V HN 0.377 nan 8.190 nan 0.000 0.461 108 S N 0.258 115.844 115.700 -0.190 0.000 2.368 108 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 108 S C 1.779 176.272 174.600 -0.177 0.000 1.030 108 S CA 2.065 60.176 58.200 -0.150 0.000 0.999 108 S CB -0.480 62.602 63.200 -0.195 0.000 0.844 108 S HN 0.668 nan 8.310 nan 0.000 0.459 109 L N 0.581 121.628 121.223 -0.294 0.000 2.056 109 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 109 L C 2.313 179.011 176.870 -0.286 0.000 1.078 109 L CA 0.864 55.490 54.840 -0.356 0.000 0.749 109 L CB -0.609 41.056 42.059 -0.656 0.000 0.901 109 L HN 0.191 nan 8.230 nan 0.000 0.433 110 V N -0.984 118.744 119.914 -0.310 0.000 2.358 110 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 110 V C 1.560 177.351 176.094 -0.504 0.000 1.047 110 V CA 1.709 63.739 62.300 -0.451 0.000 1.035 110 V CB -0.373 31.083 31.823 -0.613 0.000 0.658 110 V HN 0.278 nan 8.190 nan 0.000 0.452 111 F N -0.348 119.567 119.950 -0.058 0.000 2.639 111 F HA 0.565 5.092 4.527 -0.001 0.000 0.302 111 F C 0.799 176.564 175.800 -0.059 0.000 1.097 111 F CA 0.430 58.400 58.000 -0.051 0.000 1.294 111 F CB -0.358 38.620 39.000 -0.035 0.000 1.027 111 F HN 0.267 nan 8.300 nan 0.000 0.550 149 V N 0.401 120.284 119.914 -0.052 0.000 2.407 149 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 149 V C 2.431 178.522 176.094 -0.006 0.000 1.055 149 V CA 2.115 64.384 62.300 -0.053 0.000 1.049 149 V CB -0.486 31.313 31.823 -0.040 0.000 0.662 149 V HN 0.554 nan 8.190 nan 0.000 0.455 150 E N -0.056 120.150 120.200 0.010 0.000 2.051 150 E HA -0.303 4.047 4.350 -0.000 0.000 0.192 150 E C 2.330 178.979 176.600 0.083 0.000 0.991 150 E CA 1.531 57.957 56.400 0.043 0.000 0.799 150 E CB -0.037 29.672 29.700 0.014 0.000 0.748 150 E HN 0.551 nan 8.360 nan 0.000 0.449 151 Q N 0.214 120.043 119.800 0.049 0.000 2.124 151 Q HA -0.110 4.229 4.340 -0.000 0.000 0.202 151 Q C 1.971 178.065 176.000 0.158 0.000 0.977 151 Q CA 1.134 56.998 55.803 0.102 0.000 0.850 151 Q CB -0.125 28.644 28.738 0.051 0.000 0.901 151 Q HN 0.141 nan 8.270 nan 0.000 0.429 152 V N 0.578 120.514 119.914 0.037 0.000 2.295 152 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 152 V C 2.556 178.789 176.094 0.230 0.000 1.049 152 V CA 2.563 64.873 62.300 0.016 0.000 1.024 152 V CB -1.070 30.641 31.823 -0.186 0.000 0.648 152 V HN 0.570 nan 8.190 nan 0.000 0.447 153 K N -0.302 120.204 120.400 0.176 0.000 2.097 153 K HA -0.269 4.051 4.320 -0.000 0.000 0.206 153 K C 1.942 178.729 176.600 0.312 0.000 1.049 153 K CA 2.053 58.506 56.287 0.277 0.000 0.933 153 K CB -1.185 31.463 32.500 0.248 0.000 0.717 153 K HN 0.838 nan 8.250 nan 0.000 0.442 154 H N 0.410 119.575 119.070 0.158 0.000 2.321 154 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 154 H C 2.261 177.651 175.328 0.104 0.000 1.087 154 H CA 2.257 58.375 56.048 0.118 0.000 1.319 154 H CB 0.066 29.875 29.762 0.079 0.000 1.379 154 H HN 0.637 nan 8.280 nan 0.000 0.501 155 Q N -0.721 119.103 119.800 0.040 0.000 2.167 155 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 155 Q C 2.096 177.923 176.000 -0.288 0.000 0.970 155 Q CA 1.027 56.757 55.803 -0.122 0.000 0.855 155 Q CB -0.359 28.468 28.738 0.148 0.000 0.911 155 Q HN 0.663 nan 8.270 nan 0.000 0.438 156 W N 1.982 123.210 121.300 -0.120 0.000 2.363 156 W HA -0.098 4.561 4.660 -0.001 0.000 0.296 156 W C -1.188 175.256 176.519 -0.124 0.000 1.212 156 W CA 1.021 58.342 57.345 -0.040 0.000 1.260 156 W CB -0.765 28.833 29.460 0.230 0.000 1.131 156 W HN 0.141 nan 8.180 nan 0.000 0.530 157 P HA -0.122 nan 4.420 nan 0.000 0.218 157 P C 1.645 178.782 177.300 -0.272 0.000 1.149 157 P CA 2.268 65.320 63.100 -0.079 0.000 0.817 157 P CB -0.302 31.449 31.700 0.084 0.000 0.785 158 T N -0.766 113.552 114.554 -0.392 0.000 2.708 158 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 158 T C 0.688 175.189 174.700 -0.332 0.000 1.037 158 T CA 0.969 62.845 62.100 -0.373 0.000 1.146 158 T CB -0.678 67.914 68.868 -0.460 0.000 0.865 158 T HN -0.116 nan 8.240 nan 0.000 0.435 162 R N 1.109 121.531 120.500 -0.130 0.000 2.081 162 R HA 0.249 4.589 4.340 -0.000 0.000 0.235 162 R C 2.235 178.452 176.300 -0.138 0.000 1.131 162 R CA 1.612 57.644 56.100 -0.113 0.000 0.960 162 R CB -0.530 29.711 30.300 -0.098 0.000 0.856 162 R HN 0.443 nan 8.270 nan 0.000 0.436 163 L N 1.298 122.418 121.223 -0.172 0.000 2.046 163 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 163 L C 1.587 178.349 176.870 -0.178 0.000 1.077 163 L CA 1.851 56.563 54.840 -0.213 0.000 0.747 163 L CB -0.305 41.607 42.059 -0.244 0.000 0.896 163 L HN 0.187 nan 8.230 nan 0.000 0.432 164 E N -1.034 119.092 120.200 -0.122 0.000 2.077 164 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 164 E C 2.194 178.740 176.600 -0.090 0.000 0.989 164 E CA 1.415 57.775 56.400 -0.067 0.000 0.800 164 E CB -0.147 29.553 29.700 0.000 0.000 0.746 164 E HN 0.485 nan 8.360 nan 0.000 0.452 165 S N 0.737 116.384 115.700 -0.089 0.000 2.356 165 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 165 S C 2.040 176.596 174.600 -0.074 0.000 1.032 165 S CA 1.482 59.628 58.200 -0.090 0.000 1.005 165 S CB -0.194 62.973 63.200 -0.055 0.000 0.867 165 S HN 0.310 nan 8.310 nan 0.000 0.449 166 Q N 0.682 120.448 119.800 -0.056 0.000 2.084 166 Q HA -0.035 4.304 4.340 -0.000 0.000 0.202 166 Q C 2.005 177.994 176.000 -0.017 0.000 0.978 166 Q CA 1.196 57.001 55.803 0.003 0.000 0.844 166 Q CB -0.251 28.416 28.738 -0.117 0.000 0.898 166 Q HN 0.468 nan 8.270 nan 0.000 0.426 167 L N 1.052 122.205 121.223 -0.117 0.000 2.191 167 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 167 L C 2.633 179.454 176.870 -0.082 0.000 1.103 167 L CA 1.207 55.981 54.840 -0.111 0.000 0.769 167 L CB -0.505 41.477 42.059 -0.128 0.000 0.908 167 L HN 0.396 nan 8.230 nan 0.000 0.438 168 S N -1.849 113.761 115.700 -0.150 0.000 2.469 168 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 168 S C 1.702 176.155 174.600 -0.246 0.000 0.998 168 S CA 0.645 58.722 58.200 -0.204 0.000 0.957 168 S CB -0.559 62.486 63.200 -0.259 0.000 0.764 168 S HN 0.482 nan 8.310 nan 0.000 0.514 169 H N 1.372 120.416 119.070 -0.043 0.000 2.546 169 H HA 0.194 4.750 4.556 -0.001 0.000 0.277 169 H C 1.939 177.250 175.328 -0.028 0.000 1.004 169 H CA 0.603 56.629 56.048 -0.037 0.000 1.231 169 H CB -0.469 29.265 29.762 -0.046 0.000 1.382 169 H HN 0.649 nan 8.280 nan 0.000 0.580 170 G N 0.564 109.394 108.800 0.050 0.000 2.143 170 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 170 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 170 G C 0.822 175.739 174.900 0.028 0.000 0.991 170 G CA 0.252 45.369 45.100 0.029 0.000 0.689 170 G HN 0.728 nan 8.290 nan 0.000 0.522 171 G N -0.606 108.214 108.800 0.033 0.000 2.491 171 G HA2 0.434 4.394 3.960 -0.000 0.000 0.242 171 G HA3 0.434 4.394 3.960 -0.000 0.000 0.242 171 G C 0.717 175.618 174.900 0.002 0.000 1.266 171 G CA 0.461 45.577 45.100 0.026 0.000 0.844 171 G HN 0.095 nan 8.290 nan 0.000 0.571 172 D N 0.626 121.023 120.400 -0.005 0.000 2.097 172 D HA -0.009 4.630 4.640 -0.000 0.000 0.195 172 D C 0.441 176.513 176.300 -0.379 0.000 0.989 172 D CA 1.293 55.181 54.000 -0.187 0.000 0.827 172 D CB 0.050 40.787 40.800 -0.104 0.000 0.966 172 D HN 0.333 nan 8.370 nan 0.000 0.456 173 F N -1.644 118.433 119.950 0.211 0.000 2.706 173 F HA 0.309 4.835 4.527 -0.001 0.000 0.328 173 F C 1.208 177.081 175.800 0.122 0.000 1.123 173 F CA -0.967 57.201 58.000 0.279 0.000 0.978 173 F CB 1.167 40.314 39.000 0.244 0.000 1.404 173 F HN -0.399 nan 8.300 nan 0.000 0.497 174 L N -0.171 121.246 121.223 0.324 0.000 2.083 174 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 174 L C 0.989 177.744 176.870 -0.191 0.000 1.083 174 L CA 1.824 56.656 54.840 -0.013 0.000 0.752 174 L CB -0.249 41.810 42.059 0.001 0.000 0.899 174 L HN 0.499 nan 8.230 nan 0.000 0.433 175 F N -0.885 119.124 119.950 0.099 0.000 2.647 175 F HA 0.338 4.865 4.527 -0.000 0.000 0.300 175 F C 1.438 177.299 175.800 0.102 0.000 1.106 175 F CA 0.439 58.483 58.000 0.073 0.000 1.313 175 F CB 0.503 39.536 39.000 0.056 0.000 1.007 175 F HN 0.113 nan 8.300 nan 0.000 0.536 176 G N 0.753 109.706 108.800 0.255 0.000 5.064 176 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.277 176 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.277 176 G C 0.524 175.631 174.900 0.345 0.000 1.580 176 G CA -0.349 44.894 45.100 0.238 0.000 1.109 176 G HN 0.581 nan 8.290 nan 0.000 0.695 177 A N 3.659 126.640 122.820 0.269 0.000 2.445 177 A HA 0.641 4.961 4.320 -0.000 0.000 0.242 177 A C -1.379 176.275 177.584 0.116 0.000 1.075 177 A CA 0.093 52.259 52.037 0.215 0.000 0.777 177 A CB 0.014 19.095 19.000 0.135 0.000 1.013 177 A HN 0.610 nan 8.150 nan 0.000 0.493 178 P HA 0.256 nan 4.420 nan 0.000 0.271 178 P C -0.305 176.820 177.300 -0.292 0.000 1.218 178 P CA 0.130 62.833 63.100 -0.662 0.000 0.780 178 P CB 1.154 32.197 31.700 -1.095 0.000 0.901 179 S N 1.005 116.527 115.700 -0.296 0.000 2.656 179 S HA 0.283 4.753 4.470 -0.000 0.000 0.273 179 S C 0.718 175.255 174.600 -0.106 0.000 1.168 179 S CA -0.671 57.420 58.200 -0.181 0.000 0.817 179 S CB 0.557 63.669 63.200 -0.146 0.000 1.146 179 S HN 0.230 nan 8.310 nan 0.000 0.475 180 I N 1.559 122.072 120.570 -0.096 0.000 2.361 180 I HA 0.058 4.228 4.170 -0.000 0.000 0.251 180 I C 2.384 178.506 176.117 0.008 0.000 1.133 180 I CA 2.069 63.331 61.300 -0.064 0.000 1.413 180 I CB -0.889 36.845 38.000 -0.444 0.000 1.073 180 I HN 0.846 nan 8.210 nan 0.000 0.424 181 A N -0.179 122.642 122.820 0.001 0.000 1.933 181 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 181 A C 2.051 179.740 177.584 0.175 0.000 1.175 181 A CA 1.968 54.075 52.037 0.118 0.000 0.628 181 A CB -0.829 18.301 19.000 0.217 0.000 0.814 181 A HN 0.507 nan 8.150 nan 0.000 0.444 182 D N -0.672 119.801 120.400 0.122 0.000 2.117 182 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 182 D C 1.611 177.878 176.300 -0.055 0.000 0.987 182 D CA 1.304 55.384 54.000 0.135 0.000 0.829 182 D CB -0.341 40.402 40.800 -0.096 0.000 0.961 182 D HN 0.517 nan 8.370 nan 0.000 0.460 183 F N 1.489 121.452 119.950 0.021 0.000 2.186 183 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 183 F C 2.815 178.650 175.800 0.059 0.000 1.090 183 F CA 0.615 58.602 58.000 -0.021 0.000 1.307 183 F CB -0.580 38.327 39.000 -0.155 0.000 1.019 183 F HN -0.158 nan 8.300 nan 0.000 0.489 184 S N 0.065 115.889 115.700 0.207 0.000 2.356 184 S HA -0.138 4.331 4.470 -0.000 0.000 0.223 184 S C 2.309 177.049 174.600 0.234 0.000 1.032 184 S CA 1.363 59.667 58.200 0.174 0.000 1.005 184 S CB -0.560 62.706 63.200 0.109 0.000 0.867 184 S HN 0.133 nan 8.310 nan 0.000 0.449 185 V N 2.043 122.117 119.914 0.266 0.000 2.307 185 V HA -0.159 3.960 4.120 -0.000 0.000 0.245 185 V C 2.656 179.002 176.094 0.420 0.000 1.045 185 V CA 1.659 64.155 62.300 0.326 0.000 1.024 185 V CB -1.265 30.768 31.823 0.351 0.000 0.651 185 V HN 0.532 nan 8.190 nan 0.000 0.449 186 A N -0.226 122.842 122.820 0.413 0.000 1.933 186 A HA -0.302 4.017 4.320 -0.000 0.000 0.218 186 A C 2.140 179.928 177.584 0.340 0.000 1.175 186 A CA 2.292 54.481 52.037 0.254 0.000 0.628 186 A CB -0.843 18.103 19.000 -0.090 0.000 0.814 186 A HN 0.762 nan 8.150 nan 0.000 0.444 187 H N 0.745 119.958 119.070 0.239 0.000 2.353 187 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 187 H C 2.299 177.906 175.328 0.465 0.000 1.090 187 H CA 2.744 58.967 56.048 0.291 0.000 1.327 187 H CB -0.616 29.225 29.762 0.132 0.000 1.383 187 H HN 0.494 nan 8.280 nan 0.000 0.508 188 T N -0.990 113.667 114.554 0.171 0.000 2.788 188 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 188 T C 2.228 177.114 174.700 0.311 0.000 1.044 188 T CA 1.522 63.724 62.100 0.169 0.000 1.139 188 T CB -0.620 68.383 68.868 0.225 0.000 0.867 188 T HN 0.363 nan 8.240 nan 0.000 0.454 189 L N -1.301 120.155 121.223 0.388 0.000 2.083 189 L HA 0.071 4.411 4.340 -0.000 0.000 0.209 189 L C 2.603 179.702 176.870 0.381 0.000 1.083 189 L CA 1.717 56.798 54.840 0.403 0.000 0.752 189 L CB -0.821 41.493 42.059 0.425 0.000 0.899 189 L HN 0.439 nan 8.230 nan 0.000 0.433 190 W N 0.821 122.263 121.300 0.236 0.000 2.363 190 W HA -0.276 4.384 4.660 -0.000 0.000 0.296 190 W C 2.392 179.044 176.519 0.223 0.000 1.212 190 W CA 1.144 58.618 57.345 0.214 0.000 1.260 190 W CB -0.340 29.261 29.460 0.236 0.000 1.131 190 W HN 0.043 nan 8.180 nan 0.000 0.530 191 F N 0.397 120.432 119.950 0.142 0.000 2.134 191 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 191 F C 1.995 177.667 175.800 -0.215 0.000 1.097 191 F CA 1.577 59.525 58.000 -0.086 0.000 1.264 191 F CB -0.715 38.339 39.000 0.091 0.000 1.001 191 F HN -0.192 nan 8.300 nan 0.000 0.479 192 L N 0.614 121.937 121.223 0.167 0.000 2.131 192 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 192 L C 2.027 178.852 176.870 -0.075 0.000 1.092 192 L CA 1.711 56.571 54.840 0.033 0.000 0.759 192 L CB -1.097 41.011 42.059 0.082 0.000 0.903 192 L HN 0.141 nan 8.230 nan 0.000 0.435 193 K N -1.172 119.162 120.400 -0.109 0.000 2.444 193 K HA -0.013 4.306 4.320 -0.000 0.000 0.193 193 K C 1.596 178.041 176.600 -0.259 0.000 1.024 193 K CA -0.078 56.133 56.287 -0.127 0.000 1.077 193 K CB 0.280 32.746 32.500 -0.057 0.000 0.833 193 K HN 0.247 nan 8.250 nan 0.000 0.517 194 Q N 0.211 119.758 119.800 -0.422 0.000 2.369 194 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 194 Q C 0.953 176.777 176.000 -0.293 0.000 0.963 194 Q CA 0.863 56.390 55.803 -0.459 0.000 0.894 194 Q CB 0.300 28.630 28.738 -0.680 0.000 0.965 194 Q HN 0.316 nan 8.270 nan 0.000 0.475 195 T N -2.604 111.800 114.554 -0.250 0.000 2.876 195 T HA 0.378 4.727 4.350 -0.000 0.000 0.289 195 T C -2.171 172.461 174.700 -0.114 0.000 1.014 195 T CA -2.060 59.935 62.100 -0.175 0.000 0.986 195 T CB 2.762 71.512 68.868 -0.197 0.000 1.021 195 T HN -0.200 nan 8.240 nan 0.000 0.458 196 P HA -0.095 nan 4.420 nan 0.000 0.216 196 P C 1.640 178.924 177.300 -0.027 0.000 1.153 196 P CA 0.688 63.761 63.100 -0.045 0.000 0.848 196 P CB -0.041 31.636 31.700 -0.038 0.000 0.787 197 V N 1.048 120.943 119.914 -0.031 0.000 2.407 197 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 197 V C 2.284 178.402 176.094 0.041 0.000 1.055 197 V CA 3.046 65.342 62.300 -0.005 0.000 1.049 197 V CB -1.638 30.176 31.823 -0.015 0.000 0.662 197 V HN 0.308 nan 8.190 nan 0.000 0.455 198 T N -2.470 112.097 114.554 0.022 0.000 3.100 198 T HA 0.242 4.592 4.350 -0.000 0.000 0.253 198 T C 1.807 176.613 174.700 0.177 0.000 1.118 198 T CA 0.802 62.965 62.100 0.104 0.000 1.058 198 T CB -0.081 68.744 68.868 -0.071 0.000 0.953 198 T HN 0.570 nan 8.240 nan 0.000 0.515 199 A N 2.670 125.542 122.820 0.086 0.000 2.019 199 A HA 0.146 4.466 4.320 -0.000 0.000 0.219 199 A C 0.045 177.708 177.584 0.132 0.000 1.164 199 A CA 0.682 52.774 52.037 0.091 0.000 0.644 199 A CB -1.368 17.652 19.000 0.034 0.000 0.805 199 A HN 0.433 nan 8.150 nan 0.000 0.449 200 P HA -0.080 nan 4.420 nan 0.000 0.220 200 P C 0.886 178.202 177.300 0.027 0.000 1.148 200 P CA 0.748 63.845 63.100 -0.005 0.000 0.803 200 P CB -0.161 31.465 31.700 -0.123 0.000 0.782 201 F N -0.964 119.073 119.950 0.146 0.000 2.171 201 F HA -0.164 4.363 4.527 -0.001 0.000 0.300 201 F C 2.227 178.353 175.800 0.544 0.000 1.090 201 F CA 1.175 59.361 58.000 0.309 0.000 1.293 201 F CB -1.202 37.810 39.000 0.021 0.000 1.013 201 F HN -0.243 nan 8.300 nan 0.000 0.486 202 V N -0.574 119.666 119.914 0.543 0.000 2.323 202 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 202 V C 1.819 178.148 176.094 0.391 0.000 1.041 202 V CA 1.798 64.385 62.300 0.479 0.000 1.025 202 V CB -0.556 31.480 31.823 0.355 0.000 0.656 202 V HN 0.162 nan 8.190 nan 0.000 0.451 203 D N 0.251 120.797 120.400 0.243 0.000 2.178 203 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 203 D C 1.824 178.156 176.300 0.054 0.000 0.980 203 D CA 1.129 55.207 54.000 0.130 0.000 0.842 203 D CB -0.358 40.483 40.800 0.068 0.000 0.948 203 D HN 0.357 nan 8.370 nan 0.000 0.472 204 D N -0.691 119.692 120.400 -0.029 0.000 2.309 204 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 204 D C -0.100 175.873 176.300 -0.544 0.000 0.968 204 D CA 0.679 54.478 54.000 -0.335 0.000 0.882 204 D CB -0.032 40.452 40.800 -0.526 0.000 0.918 204 D HN 0.366 nan 8.370 nan 0.000 0.503 205 Y N -0.618 119.731 120.300 0.082 0.000 2.842 205 Y HA 0.297 4.847 4.550 -0.001 0.000 0.334 205 Y C -1.627 174.317 175.900 0.074 0.000 1.019 205 Y CA -2.492 55.648 58.100 0.066 0.000 1.258 205 Y CB 1.339 39.841 38.460 0.070 0.000 1.106 205 Y HN -0.150 nan 8.280 nan 0.000 0.545 206 P HA -0.143 nan 4.420 nan 0.000 0.220 206 P C 1.376 178.740 177.300 0.108 0.000 1.148 206 P CA 1.489 64.650 63.100 0.102 0.000 0.803 206 P CB 0.256 31.984 31.700 0.046 0.000 0.782 207 S N 0.073 115.835 115.700 0.103 0.000 2.419 207 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 207 S C 1.990 176.657 174.600 0.111 0.000 1.016 207 S CA 1.293 59.540 58.200 0.078 0.000 0.974 207 S CB -1.890 61.334 63.200 0.040 0.000 0.786 207 S HN 0.190 nan 8.310 nan 0.000 0.492 208 V N 1.527 121.537 119.914 0.160 0.000 2.970 208 V HA -0.061 4.059 4.120 -0.000 0.000 0.260 208 V C 2.435 178.720 176.094 0.319 0.000 1.100 208 V CA 1.600 64.046 62.300 0.243 0.000 1.122 208 V CB -1.236 30.746 31.823 0.264 0.000 0.721 208 V HN 0.647 nan 8.190 nan 0.000 0.483 209 S N 0.578 116.407 115.700 0.215 0.000 2.382 209 S HA -0.155 4.314 4.470 -0.000 0.000 0.228 209 S C 1.854 176.532 174.600 0.130 0.000 1.027 209 S CA 1.725 60.026 58.200 0.169 0.000 0.991 209 S CB -0.765 62.508 63.200 0.122 0.000 0.823 209 S HN 0.503 nan 8.310 nan 0.000 0.469 210 V N 0.566 120.554 119.914 0.122 0.000 2.295 210 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 210 V C 2.223 178.369 176.094 0.087 0.000 1.049 210 V CA 1.951 64.299 62.300 0.080 0.000 1.024 210 V CB -1.251 30.611 31.823 0.065 0.000 0.648 210 V HN 0.815 nan 8.190 nan 0.000 0.447 211 W N 0.660 121.941 121.300 -0.032 0.000 2.363 211 W HA -0.189 4.471 4.660 -0.001 0.000 0.296 211 W C 2.083 178.602 176.519 -0.000 0.000 1.212 211 W CA 1.651 58.960 57.345 -0.059 0.000 1.260 211 W CB -0.327 29.105 29.460 -0.047 0.000 1.131 211 W HN 0.226 nan 8.180 nan 0.000 0.530 212 L N 1.402 122.561 121.223 -0.107 0.000 2.046 212 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 212 L C 1.895 178.619 176.870 -0.243 0.000 1.077 212 L CA 2.453 57.068 54.840 -0.376 0.000 0.747 212 L CB -1.167 40.909 42.059 0.028 0.000 0.896 212 L HN -0.121 nan 8.230 nan 0.000 0.432 213 D N -0.640 119.702 120.400 -0.097 0.000 2.117 213 D HA -0.210 4.429 4.640 -0.000 0.000 0.197 213 D C 2.286 178.523 176.300 -0.104 0.000 0.987 213 D CA 1.229 55.195 54.000 -0.056 0.000 0.829 213 D CB -0.136 40.652 40.800 -0.019 0.000 0.961 213 D HN 0.362 nan 8.370 nan 0.000 0.460 214 R N 0.620 121.025 120.500 -0.158 0.000 2.081 214 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 214 R C 2.012 178.263 176.300 -0.082 0.000 1.131 214 R CA 1.013 57.019 56.100 -0.158 0.000 0.960 214 R CB -0.206 29.969 30.300 -0.208 0.000 0.856 214 R HN 0.022 nan 8.270 nan 0.000 0.436 215 V N 1.148 120.950 119.914 -0.186 0.000 2.358 215 V HA -0.205 3.914 4.120 -0.000 0.000 0.246 215 V C 2.144 178.297 176.094 0.097 0.000 1.047 215 V CA 1.183 63.437 62.300 -0.077 0.000 1.035 215 V CB -0.373 31.108 31.823 -0.570 0.000 0.658 215 V HN 0.267 nan 8.190 nan 0.000 0.452 216 L N 1.185 122.398 121.223 -0.017 0.000 2.362 216 L HA 0.046 4.386 4.340 -0.000 0.000 0.219 216 L C 2.404 179.330 176.870 0.093 0.000 1.134 216 L CA 1.785 56.665 54.840 0.067 0.000 0.807 216 L CB -1.501 40.587 42.059 0.049 0.000 0.927 216 L HN 0.347 nan 8.230 nan 0.000 0.447 217 G N -1.722 107.091 108.800 0.022 0.000 2.471 217 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.219 217 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.219 217 G C 1.462 176.321 174.900 -0.068 0.000 1.125 217 G CA 0.263 45.321 45.100 -0.070 0.000 0.775 217 G HN 0.309 nan 8.290 nan 0.000 0.548 218 F N 1.275 121.317 119.950 0.154 0.000 2.216 218 F HA 0.190 4.717 4.527 -0.001 0.000 0.300 218 F C 2.184 178.075 175.800 0.152 0.000 1.085 218 F CA 0.938 59.054 58.000 0.194 0.000 1.326 218 F CB -0.426 38.782 39.000 0.346 0.000 1.027 218 F HN 0.422 nan 8.300 nan 0.000 0.497 219 G N -0.353 108.625 108.800 0.296 0.000 2.593 219 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.237 219 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.237 219 G C 0.344 175.465 174.900 0.369 0.000 1.312 219 G CA 0.206 45.429 45.100 0.205 0.000 0.896 219 G HN 0.491 nan 8.290 nan 0.000 0.574 220 H N 1.032 120.185 119.070 0.138 0.000 2.622 220 H HA 0.401 4.957 4.556 -0.001 0.000 0.269 220 H C 1.715 177.237 175.328 0.322 0.000 0.977 220 H CA 0.432 56.606 56.048 0.211 0.000 1.179 220 H CB 0.513 30.419 29.762 0.241 0.000 1.458 220 H HN 1.764 nan 8.280 nan 0.000 0.531 221 G N 1.022 110.012 108.800 0.316 0.000 2.584 221 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.229 221 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.229 221 G C -0.368 174.599 174.900 0.112 0.000 1.320 221 G CA -0.150 45.094 45.100 0.239 0.000 0.891 221 G HN 0.306 nan 8.290 nan 0.000 0.573 222 S N 0.014 115.727 115.700 0.021 0.000 2.422 222 S HA 0.685 5.155 4.470 -0.000 0.000 0.308 222 S C -0.069 174.266 174.600 -0.442 0.000 1.097 222 S CA 0.090 58.207 58.200 -0.139 0.000 1.099 222 S CB -0.064 63.087 63.200 -0.080 0.000 0.976 222 S HN 1.615 nan 8.310 nan 0.000 0.471 223 L N 3.121 124.001 121.223 -0.571 0.000 2.381 223 L HA 0.990 5.330 4.340 -0.000 0.000 0.268 223 L C -0.676 175.906 176.870 -0.478 0.000 0.997 223 L CA -0.656 53.636 54.840 -0.914 0.000 0.818 223 L CB 2.350 43.506 42.059 -1.505 0.000 1.310 223 L HN 0.552 nan 8.230 nan 0.000 0.416 224 S N -0.278 115.188 115.700 -0.391 0.000 2.541 224 S HA 0.547 5.017 4.470 -0.000 0.000 0.280 224 S C -1.115 173.385 174.600 -0.167 0.000 1.112 224 S CA -0.965 57.104 58.200 -0.219 0.000 0.925 224 S CB 1.668 64.778 63.200 -0.150 0.000 1.067 224 S HN 0.671 nan 8.310 nan 0.000 0.479 225 D N 1.123 121.458 120.400 -0.109 0.000 2.443 225 D HA 0.445 5.085 4.640 -0.000 0.000 0.239 225 D C -0.493 175.775 176.300 -0.053 0.000 1.136 225 D CA 0.188 54.148 54.000 -0.067 0.000 0.879 225 D CB 0.723 41.496 40.800 -0.044 0.000 1.195 225 D HN 0.499 nan 8.370 nan 0.000 0.443 226 L N 1.093 122.290 121.223 -0.042 0.000 2.408 226 L HA 0.330 4.669 4.340 -0.000 0.000 0.268 226 L C -0.199 176.655 176.870 -0.027 0.000 0.986 226 L CA -0.595 54.224 54.840 -0.035 0.000 0.820 226 L CB 1.913 43.948 42.059 -0.041 0.000 1.303 226 L HN 0.377 nan 8.230 nan 0.000 0.411 227 S N 1.906 117.598 115.700 -0.012 0.000 2.585 227 S HA 0.216 4.685 4.470 -0.000 0.000 0.273 227 S C 1.119 175.730 174.600 0.018 0.000 1.339 227 S CA 0.158 58.359 58.200 0.001 0.000 1.028 227 S CB 1.025 64.228 63.200 0.005 0.000 0.906 227 S HN 0.861 nan 8.310 nan 0.000 0.528 228 S N 3.037 118.759 115.700 0.037 0.000 2.399 228 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 228 S C 2.086 176.727 174.600 0.068 0.000 1.022 228 S CA 0.731 58.979 58.200 0.081 0.000 0.983 228 S CB -1.208 62.044 63.200 0.086 0.000 0.803 228 S HN 1.095 nan 8.310 nan 0.000 0.480 229 A N 2.353 125.198 122.820 0.042 0.000 1.877 229 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 229 A C 2.533 180.136 177.584 0.032 0.000 1.186 229 A CA 1.778 53.835 52.037 0.033 0.000 0.620 229 A CB -1.463 17.550 19.000 0.022 0.000 0.822 229 A HN 0.749 nan 8.150 nan 0.000 0.443 230 A N -0.247 122.589 122.820 0.026 0.000 1.933 230 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 230 A C 2.461 180.065 177.584 0.033 0.000 1.175 230 A CA 2.033 54.082 52.037 0.021 0.000 0.628 230 A CB -0.915 18.091 19.000 0.010 0.000 0.814 230 A HN 1.061 nan 8.150 nan 0.000 0.444 231 A N -0.063 122.788 122.820 0.052 0.000 1.933 231 A HA -0.060 4.259 4.320 -0.000 0.000 0.218 231 A C 2.097 179.733 177.584 0.086 0.000 1.175 231 A CA 1.449 53.537 52.037 0.086 0.000 0.628 231 A CB -0.546 18.551 19.000 0.161 0.000 0.814 231 A HN 0.502 nan 8.150 nan 0.000 0.444 232 I N -0.839 119.774 120.570 0.073 0.000 2.226 232 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 232 I C 2.533 178.670 176.117 0.033 0.000 1.100 232 I CA 1.420 62.750 61.300 0.049 0.000 1.374 232 I CB -0.259 37.765 38.000 0.039 0.000 1.057 232 I HN 0.239 nan 8.210 nan 0.000 0.413 233 E N 1.117 121.334 120.200 0.029 0.000 2.110 233 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 233 E C 2.077 178.688 176.600 0.018 0.000 0.988 233 E CA 1.204 57.615 56.400 0.019 0.000 0.804 233 E CB -0.254 29.456 29.700 0.016 0.000 0.745 233 E HN 0.426 nan 8.360 nan 0.000 0.458 234 I N -0.001 120.583 120.570 0.024 0.000 2.226 234 I HA -0.301 3.868 4.170 -0.000 0.000 0.245 234 I C 2.154 178.282 176.117 0.018 0.000 1.100 234 I CA 1.188 62.500 61.300 0.021 0.000 1.374 234 I CB -0.189 37.829 38.000 0.028 0.000 1.057 234 I HN 0.099 nan 8.210 nan 0.000 0.413 235 A N -0.720 122.115 122.820 0.025 0.000 1.898 235 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 235 A C 2.455 180.041 177.584 0.003 0.000 1.181 235 A CA 2.062 54.108 52.037 0.015 0.000 0.620 235 A CB -0.807 18.206 19.000 0.022 0.000 0.819 235 A HN 0.408 nan 8.150 nan 0.000 0.442 236 S N 0.235 115.939 115.700 0.007 0.000 2.368 236 S HA -0.177 4.292 4.470 -0.000 0.000 0.225 236 S C 1.884 176.482 174.600 -0.003 0.000 1.030 236 S CA 1.565 59.766 58.200 0.002 0.000 0.999 236 S CB -0.572 62.632 63.200 0.006 0.000 0.844 236 S HN 0.636 nan 8.310 nan 0.000 0.459 237 N N 1.724 120.423 118.700 -0.002 0.000 2.309 237 N HA 0.097 4.836 4.740 -0.000 0.000 0.182 237 N C 0.699 176.203 175.510 -0.011 0.000 1.018 237 N CA 0.890 53.937 53.050 -0.005 0.000 0.876 237 N CB -0.648 37.838 38.487 -0.002 0.000 0.972 237 N HN 0.530 nan 8.380 nan 0.000 0.434 238 A N 0.385 123.197 122.820 -0.014 0.000 2.257 238 A HA 0.545 4.865 4.320 -0.000 0.000 0.289 238 A C 0.358 177.918 177.584 -0.041 0.000 1.095 238 A CA -0.306 51.717 52.037 -0.023 0.000 0.836 238 A CB 0.389 19.378 19.000 -0.020 0.000 1.111 238 A HN 0.238 nan 8.150 nan 0.000 0.497 239 T N -0.903 113.618 114.554 -0.055 0.000 2.893 239 T HA 0.674 5.023 4.350 -0.000 0.000 0.291 239 T C -2.966 171.658 174.700 -0.127 0.000 1.028 239 T CA -1.700 60.347 62.100 -0.087 0.000 0.995 239 T CB 1.214 70.041 68.868 -0.069 0.000 1.051 239 T HN 0.366 nan 8.240 nan 0.000 0.470 240 P HA 0.421 nan 4.420 nan 0.000 0.269 240 P C -0.232 176.957 177.300 -0.185 0.000 1.215 240 P CA -0.319 62.587 63.100 -0.323 0.000 0.780 240 P CB 0.194 31.334 31.700 -0.933 0.000 0.898 241 A N 4.256 127.022 122.820 -0.089 0.000 2.386 241 A HA 0.408 4.727 4.320 -0.000 0.000 0.246 241 A C -1.994 175.580 177.584 -0.016 0.000 1.089 241 A CA -0.912 51.108 52.037 -0.029 0.000 0.790 241 A CB -1.333 17.675 19.000 0.014 0.000 1.042 241 A HN 0.419 nan 8.150 nan 0.000 0.497 242 P HA 0.232 nan 4.420 nan 0.000 0.268 242 P C -0.440 176.855 177.300 -0.009 0.000 1.205 242 P CA 0.112 63.209 63.100 -0.005 0.000 0.771 242 P CB 0.297 31.991 31.700 -0.010 0.000 0.858 243 L N 4.439 125.657 121.223 -0.007 0.000 2.464 243 L HA 0.212 4.552 4.340 -0.000 0.000 0.264 243 L C -1.671 175.115 176.870 -0.141 0.000 1.199 243 L CA -1.638 53.155 54.840 -0.079 0.000 0.818 243 L CB -0.478 41.577 42.059 -0.006 0.000 1.102 243 L HN 0.260 nan 8.230 nan 0.000 0.473 244 P HA 0.022 nan 4.420 nan 0.000 0.271 244 P C -0.894 176.360 177.300 -0.077 0.000 1.216 244 P CA -0.225 62.699 63.100 -0.294 0.000 0.776 244 P CB 0.430 31.735 31.700 -0.659 0.000 0.881 245 D N 2.183 122.582 120.400 -0.001 0.000 2.619 245 D HA 0.058 4.698 4.640 -0.000 0.000 0.224 245 D C -0.460 175.911 176.300 0.119 0.000 1.133 245 D CA 0.159 54.199 54.000 0.066 0.000 1.017 245 D CB -0.459 40.364 40.800 0.038 0.000 1.077 245 D HN 0.246 nan 8.370 nan 0.000 0.503 246 E N 0.829 121.168 120.200 0.231 0.000 2.256 246 E HA 0.334 4.684 4.350 -0.000 0.000 0.268 246 E C -0.939 175.803 176.600 0.236 0.000 0.877 246 E CA -0.752 55.799 56.400 0.250 0.000 0.757 246 E CB 1.197 31.115 29.700 0.364 0.000 1.183 246 E HN 0.268 nan 8.360 nan 0.000 0.418 247 T N 1.304 115.958 114.554 0.167 0.000 2.767 247 T HA 0.622 4.971 4.350 -0.000 0.000 0.284 247 T C -0.696 174.122 174.700 0.197 0.000 0.973 247 T CA -0.620 61.563 62.100 0.138 0.000 0.996 247 T CB 0.510 69.429 68.868 0.085 0.000 0.927 247 T HN 0.333 nan 8.240 nan 0.000 0.456 248 F N 2.958 122.880 119.950 -0.047 0.000 2.608 248 F HA 0.655 5.181 4.527 -0.001 0.000 0.309 248 F C -1.812 173.948 175.800 -0.067 0.000 1.103 248 F CA -1.851 56.112 58.000 -0.061 0.000 0.954 248 F CB 1.500 40.433 39.000 -0.113 0.000 1.267 248 F HN 0.620 nan 8.300 nan 0.000 0.444 249 I N 4.911 125.006 120.570 -0.792 0.000 2.297 249 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 249 I C -0.055 175.434 176.117 -1.045 0.000 1.033 249 I CA -0.492 60.406 61.300 -0.670 0.000 1.253 249 I CB 0.789 38.559 38.000 -0.383 0.000 1.396 249 I HN 0.480 nan 8.210 nan 0.000 0.476 250 D N 8.427 128.477 120.400 -0.583 0.000 2.458 250 D HA 0.050 4.690 4.640 -0.000 0.000 0.243 250 D C -1.624 174.571 176.300 -0.175 0.000 1.146 250 D CA -1.128 52.722 54.000 -0.250 0.000 0.877 250 D CB 1.782 42.611 40.800 0.047 0.000 1.176 250 D HN 0.265 nan 8.370 nan 0.000 0.461 251 P HA -0.024 nan 4.420 nan 0.000 0.219 251 P C 0.129 177.417 177.300 -0.021 0.000 1.150 251 P CA 1.010 64.084 63.100 -0.043 0.000 0.814 251 P CB 0.301 32.020 31.700 0.032 0.000 0.787 252 N N -1.900 116.817 118.700 0.028 0.000 2.235 252 N HA 0.250 4.989 4.740 -0.000 0.000 0.209 252 N C 0.842 176.229 175.510 -0.205 0.000 1.122 252 N CA 0.505 53.538 53.050 -0.029 0.000 0.845 252 N CB 0.139 38.685 38.487 0.099 0.000 1.004 252 N HN -0.011 nan 8.380 nan 0.000 0.499 253 G N 0.145 108.856 108.800 -0.148 0.000 2.143 253 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 253 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 253 G C -0.051 174.716 174.900 -0.222 0.000 0.981 253 G CA -0.322 44.658 45.100 -0.201 0.000 0.665 253 G HN 0.223 nan 8.290 nan 0.000 0.528 254 F N 0.498 120.422 119.950 -0.043 0.000 2.496 254 F HA 0.604 5.130 4.527 -0.001 0.000 0.344 254 F C 0.936 176.708 175.800 -0.046 0.000 1.155 254 F CA 0.493 58.471 58.000 -0.037 0.000 1.302 254 F CB 0.905 39.888 39.000 -0.027 0.000 1.159 254 F HN 0.058 nan 8.300 nan 0.000 0.595 255 K N 0.902 121.391 120.400 0.149 0.000 2.477 255 K HA 0.740 5.059 4.320 -0.000 0.000 0.255 255 K C -1.080 175.550 176.600 0.051 0.000 0.952 255 K CA -1.030 55.291 56.287 0.056 0.000 0.826 255 K CB 1.876 34.384 32.500 0.015 0.000 1.331 255 K HN 0.674 nan 8.250 nan 0.000 0.437 256 A N 0.823 123.657 122.820 0.023 0.000 2.498 256 A HA 0.439 4.759 4.320 -0.000 0.000 0.239 256 A C 1.057 178.656 177.584 0.024 0.000 1.068 256 A CA 1.217 53.268 52.037 0.023 0.000 0.766 256 A CB -0.552 18.466 19.000 0.031 0.000 1.003 256 A HN 1.037 nan 8.150 nan 0.000 0.497 257 G N 1.797 110.609 108.800 0.020 0.000 2.217 257 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.246 257 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.246 257 G C 0.004 174.918 174.900 0.024 0.000 0.990 257 G CA 0.348 45.459 45.100 0.018 0.000 0.627 257 G HN 0.849 nan 8.290 nan 0.000 0.522 258 D N 1.321 121.746 120.400 0.041 0.000 2.399 258 D HA 0.461 5.101 4.640 -0.000 0.000 0.241 258 D C 0.643 176.972 176.300 0.048 0.000 1.133 258 D CA 0.423 54.462 54.000 0.066 0.000 0.890 258 D CB 0.571 41.458 40.800 0.145 0.000 1.201 258 D HN 0.312 nan 8.370 nan 0.000 0.432 259 K N 1.121 121.551 120.400 0.050 0.000 2.235 259 K HA 0.531 4.851 4.320 -0.000 0.000 0.266 259 K C -0.527 176.096 176.600 0.038 0.000 0.980 259 K CA -0.817 55.488 56.287 0.029 0.000 0.849 259 K CB 1.617 34.130 32.500 0.022 0.000 1.098 259 K HN 0.291 nan 8.250 nan 0.000 0.445 260 V N -1.684 118.231 119.914 0.003 0.000 3.202 260 V HA 0.911 5.031 4.120 -0.000 0.000 0.306 260 V C -1.394 174.670 176.094 -0.051 0.000 1.283 260 V CA -1.187 61.099 62.300 -0.023 0.000 1.065 260 V CB 1.844 33.606 31.823 -0.102 0.000 1.079 260 V HN 0.769 nan 8.190 nan 0.000 0.448 261 A N 1.442 124.218 122.820 -0.072 0.000 2.386 261 A HA 0.947 5.266 4.320 -0.000 0.000 0.311 261 A C -1.034 176.459 177.584 -0.151 0.000 1.068 261 A CA -0.671 51.317 52.037 -0.082 0.000 0.743 261 A CB 1.357 20.333 19.000 -0.040 0.000 1.258 261 A HN 0.957 nan 8.150 nan 0.000 0.429 262 I N 1.524 121.970 120.570 -0.206 0.000 2.436 262 I HA 0.638 4.808 4.170 -0.000 0.000 0.289 262 I C 0.319 176.290 176.117 -0.243 0.000 1.010 262 I CA -0.145 60.947 61.300 -0.346 0.000 1.098 262 I CB 2.035 39.596 38.000 -0.732 0.000 1.266 262 I HN 0.788 nan 8.210 nan 0.000 0.434 263 A N 4.466 127.228 122.820 -0.096 0.000 2.469 263 A HA 0.920 5.240 4.320 -0.000 0.000 0.299 263 A C -0.485 177.175 177.584 0.126 0.000 1.098 263 A CA -0.693 51.375 52.037 0.052 0.000 0.737 263 A CB 1.443 20.454 19.000 0.018 0.000 1.312 263 A HN 0.760 nan 8.150 nan 0.000 0.414 264 A N 0.229 123.107 122.820 0.098 0.000 2.445 264 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 264 A C 1.281 178.763 177.584 -0.170 0.000 1.075 264 A CA 0.401 52.302 52.037 -0.227 0.000 0.777 264 A CB 0.239 19.161 19.000 -0.129 0.000 1.013 264 A HN 1.882 nan 8.150 nan 0.000 0.493 265 V N 0.962 120.731 119.914 -0.242 0.000 2.427 265 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 265 V C 0.568 176.611 176.094 -0.084 0.000 1.051 265 V CA 2.438 64.659 62.300 -0.131 0.000 1.048 265 V CB -0.549 31.198 31.823 -0.125 0.000 0.666 265 V HN 0.890 nan 8.190 nan 0.000 0.456 266 D N -0.494 119.851 120.400 -0.091 0.000 2.772 266 D HA 0.564 5.203 4.640 -0.000 0.000 0.273 266 D C -0.379 175.889 176.300 -0.053 0.000 1.233 266 D CA 0.950 54.914 54.000 -0.061 0.000 0.984 266 D CB 0.329 41.095 40.800 -0.058 0.000 1.000 266 D HN 0.564 nan 8.370 nan 0.000 0.514 271 A N 0.489 123.344 122.820 0.057 0.000 2.288 271 A HA 0.857 5.177 4.320 -0.000 0.000 0.320 271 A C 0.372 177.987 177.584 0.052 0.000 1.217 271 A CA -0.190 51.877 52.037 0.049 0.000 0.840 271 A CB 1.498 20.504 19.000 0.011 0.000 1.179 271 A HN 1.429 nan 8.150 nan 0.000 0.504 272 V N 2.302 122.258 119.914 0.071 0.000 2.686 272 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 272 V C 0.134 176.239 176.094 0.019 0.000 1.055 272 V CA 0.096 62.439 62.300 0.072 0.000 1.050 272 V CB 1.095 33.005 31.823 0.145 0.000 0.984 272 V HN 0.959 nan 8.190 nan 0.000 0.482 273 E N 3.417 123.628 120.200 0.019 0.000 2.212 273 E HA 0.762 5.112 4.350 -0.000 0.000 0.268 273 E C -0.062 176.538 176.600 0.000 0.000 0.902 273 E CA 0.066 56.466 56.400 0.000 0.000 0.779 273 E CB 2.008 31.712 29.700 0.007 0.000 1.172 273 E HN 1.085 nan 8.360 nan 0.000 0.409 274 G N 1.910 110.701 108.800 -0.014 0.000 2.379 274 G HA2 0.101 4.061 3.960 -0.000 0.000 0.301 274 G HA3 0.101 4.061 3.960 -0.000 0.000 0.301 274 G C -1.485 173.399 174.900 -0.026 0.000 1.258 274 G CA -0.757 44.333 45.100 -0.016 0.000 0.862 274 G HN 0.466 nan 8.290 nan 0.000 0.484 275 E N 0.283 120.461 120.200 -0.036 0.000 2.175 275 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 275 E C -0.050 176.507 176.600 -0.071 0.000 0.969 275 E CA -0.665 55.712 56.400 -0.038 0.000 0.796 275 E CB 1.345 31.029 29.700 -0.027 0.000 1.104 275 E HN 0.402 nan 8.360 nan 0.000 0.395 279 T N 3.725 117.831 114.554 -0.747 0.000 2.841 279 T HA 0.827 5.176 4.350 -0.000 0.000 0.285 279 T C -0.547 173.612 174.700 -0.902 0.000 0.991 279 T CA 0.193 61.981 62.100 -0.519 0.000 0.966 279 T CB 0.939 69.752 68.868 -0.092 0.000 0.962 279 T HN 1.220 nan 8.240 nan 0.000 0.438 280 G N 3.112 111.496 108.800 -0.695 0.000 2.708 280 G HA2 0.424 4.384 3.960 -0.000 0.000 0.289 280 G HA3 0.424 4.384 3.960 -0.000 0.000 0.289 280 G C 0.309 174.708 174.900 -0.835 0.000 1.416 280 G CA -0.777 43.907 45.100 -0.693 0.000 0.829 280 G HN 0.667 nan 8.290 nan 0.000 0.480 281 R N -0.604 119.419 120.500 -0.796 0.000 2.120 281 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 281 R C 1.467 177.631 176.300 -0.226 0.000 1.123 281 R CA 1.408 57.169 56.100 -0.564 0.000 0.975 281 R CB 0.191 30.312 30.300 -0.299 0.000 0.866 281 R HN 0.482 nan 8.270 nan 0.000 0.446 282 E N -0.732 119.398 120.200 -0.117 0.000 2.511 282 E HA 0.112 4.461 4.350 -0.000 0.000 0.209 282 E C -0.330 176.281 176.600 0.018 0.000 0.986 282 E CA 0.142 56.521 56.400 -0.035 0.000 0.974 282 E CB 1.041 30.724 29.700 -0.027 0.000 1.030 282 E HN 0.251 nan 8.360 nan 0.000 0.490 283 E N 0.397 120.626 120.200 0.049 0.000 2.366 283 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 283 E C -1.604 175.080 176.600 0.141 0.000 0.923 283 E CA -0.465 56.008 56.400 0.122 0.000 0.761 283 E CB 1.756 31.568 29.700 0.187 0.000 1.231 283 E HN -0.107 nan 8.360 nan 0.000 0.443 284 L N 3.875 125.156 121.223 0.097 0.000 2.386 284 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 284 L C -0.800 176.075 176.870 0.009 0.000 0.993 284 L CA -0.585 54.291 54.840 0.061 0.000 0.819 284 L CB 1.828 43.878 42.059 -0.016 0.000 1.294 284 L HN 0.463 nan 8.230 nan 0.000 0.414 285 I N 3.721 124.269 120.570 -0.037 0.000 2.433 285 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 285 I C -0.905 175.053 176.117 -0.266 0.000 1.001 285 I CA -0.545 60.580 61.300 -0.292 0.000 1.119 285 I CB 2.132 39.884 38.000 -0.412 0.000 1.289 285 I HN 0.354 nan 8.210 nan 0.000 0.438 286 L N 6.182 127.224 121.223 -0.302 0.000 2.356 286 L HA 0.540 4.880 4.340 -0.000 0.000 0.277 286 L C -0.475 176.230 176.870 -0.275 0.000 0.996 286 L CA -0.651 54.068 54.840 -0.203 0.000 0.822 286 L CB 1.933 43.976 42.059 -0.026 0.000 1.256 286 L HN 0.664 nan 8.230 nan 0.000 0.413 287 R N 5.191 125.549 120.500 -0.237 0.000 2.312 287 R HA 0.589 4.929 4.340 -0.000 0.000 0.311 287 R C -0.950 175.335 176.300 -0.025 0.000 1.004 287 R CA -0.478 55.544 56.100 -0.130 0.000 0.902 287 R CB 1.182 31.430 30.300 -0.087 0.000 1.073 287 R HN 0.776 nan 8.270 nan 0.000 0.457 288 R N 1.641 122.155 120.500 0.023 0.000 2.799 288 R HA 0.450 4.790 4.340 -0.000 0.000 0.270 288 R C -1.227 175.093 176.300 0.034 0.000 1.010 288 R CA -1.033 55.080 56.100 0.022 0.000 0.916 288 R CB 1.750 32.060 30.300 0.018 0.000 1.228 288 R HN 0.424 nan 8.270 nan 0.000 0.469 289 E N 0.544 120.759 120.200 0.025 0.000 2.238 289 E HA 0.265 4.614 4.350 -0.000 0.000 0.267 289 E C -1.690 174.921 176.600 0.018 0.000 0.887 289 E CA -0.715 55.698 56.400 0.023 0.000 0.769 289 E CB 2.509 32.221 29.700 0.020 0.000 1.187 289 E HN 0.641 nan 8.360 nan 0.000 0.416 290 D N 0.994 121.403 120.400 0.016 0.000 2.732 290 D HA 0.219 4.858 4.640 -0.000 0.000 0.229 290 D C 0.515 176.823 176.300 0.012 0.000 1.152 290 D CA -0.456 53.552 54.000 0.014 0.000 0.854 290 D CB 1.108 41.916 40.800 0.013 0.000 1.590 290 D HN 0.229 nan 8.370 nan 0.000 0.468 291 N N 1.781 120.489 118.700 0.012 0.000 2.058 291 N HA -0.114 4.625 4.740 -0.000 0.000 0.191 291 N C 1.405 176.921 175.510 0.010 0.000 1.037 291 N CA 1.242 54.298 53.050 0.011 0.000 0.848 291 N CB -0.193 38.301 38.487 0.011 0.000 1.021 291 N HN 0.430 nan 8.380 nan 0.000 0.422 292 R N 1.086 121.593 120.500 0.011 0.000 2.062 292 R HA 0.159 4.499 4.340 -0.000 0.000 0.229 292 R C 2.383 178.689 176.300 0.011 0.000 1.128 292 R CA 1.281 57.388 56.100 0.011 0.000 0.960 292 R CB -0.564 29.744 30.300 0.013 0.000 0.855 292 R HN 0.179 nan 8.270 nan 0.000 0.432 293 A N 0.802 123.629 122.820 0.011 0.000 1.930 293 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 293 A C 1.345 178.933 177.584 0.007 0.000 1.175 293 A CA 1.306 53.349 52.037 0.010 0.000 0.627 293 A CB -0.914 18.091 19.000 0.008 0.000 0.815 293 A HN 0.524 nan 8.150 nan 0.000 0.443 294 G N -2.199 106.605 108.800 0.008 0.000 2.584 294 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.229 294 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.229 294 G C -0.096 174.810 174.900 0.009 0.000 1.320 294 G CA -0.372 44.731 45.100 0.006 0.000 0.891 294 G HN 0.981 nan 8.290 nan 0.000 0.573 295 V N -0.048 119.870 119.914 0.007 0.000 2.655 295 V HA 0.458 4.577 4.120 -0.000 0.000 0.300 295 V C 0.917 177.016 176.094 0.009 0.000 1.044 295 V CA 0.310 62.620 62.300 0.016 0.000 1.095 295 V CB 0.969 32.797 31.823 0.008 0.000 0.952 295 V HN 1.041 nan 8.190 nan 0.000 0.485 296 V N 3.875 123.820 119.914 0.052 0.000 3.012 296 V HA 0.477 4.597 4.120 -0.000 0.000 0.307 296 V C -1.232 174.974 176.094 0.186 0.000 1.166 296 V CA -0.803 61.527 62.300 0.051 0.000 0.974 296 V CB 2.534 34.370 31.823 0.022 0.000 1.040 296 V HN 0.903 nan 8.190 nan 0.000 0.428 297 H N 1.762 120.787 119.070 -0.075 0.000 2.505 297 H HA 0.708 5.263 4.556 -0.000 0.000 0.338 297 H C -0.666 174.552 175.328 -0.184 0.000 1.057 297 H CA -0.513 55.452 56.048 -0.139 0.000 1.202 297 H CB 1.915 31.595 29.762 -0.137 0.000 1.466 297 H HN 0.342 nan 8.280 nan 0.000 0.499 298 V N 4.941 124.733 119.914 -0.204 0.000 2.459 298 V HA 0.247 4.366 4.120 -0.000 0.000 0.295 298 V C 0.047 175.793 176.094 -0.579 0.000 1.029 298 V CA -0.769 61.327 62.300 -0.340 0.000 0.874 298 V CB 1.139 32.764 31.823 -0.331 0.000 0.985 298 V HN 0.786 nan 8.190 nan 0.000 0.438 299 H N 4.493 123.087 119.070 -0.794 0.000 2.459 299 H HA 0.555 5.111 4.556 -0.001 0.000 0.332 299 H C -1.386 173.430 175.328 -0.853 0.000 1.094 299 H CA -0.270 55.378 56.048 -0.667 0.000 1.224 299 H CB 1.688 31.066 29.762 -0.640 0.000 1.449 299 H HN 0.480 nan 8.280 nan 0.000 0.484 300 F N 3.086 122.872 119.950 -0.274 0.000 2.563 300 F HA 0.303 4.830 4.527 -0.000 0.000 0.316 300 F C -2.148 173.515 175.800 -0.227 0.000 1.076 300 F CA -2.414 55.314 58.000 -0.453 0.000 0.921 300 F CB 1.928 40.496 39.000 -0.720 0.000 1.209 300 F HN 0.363 nan 8.300 nan 0.000 0.462 301 P HA 0.235 nan 4.420 nan 0.000 0.274 301 P C -0.017 177.375 177.300 0.153 0.000 1.237 301 P CA -0.320 62.849 63.100 0.114 0.000 0.793 301 P CB 1.229 33.034 31.700 0.174 0.000 0.977 302 R N 0.570 121.136 120.500 0.109 0.000 2.066 302 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 302 R C 0.749 177.144 176.300 0.158 0.000 1.131 302 R CA 0.799 56.965 56.100 0.110 0.000 0.955 302 R CB -0.834 29.504 30.300 0.064 0.000 0.851 302 R HN 0.440 nan 8.270 nan 0.000 0.432 303 L N 1.033 122.346 121.223 0.150 0.000 2.455 303 L HA 0.128 4.467 4.340 -0.000 0.000 0.272 303 L C 1.253 178.215 176.870 0.153 0.000 1.174 303 L CA 0.597 55.514 54.840 0.128 0.000 0.869 303 L CB 0.431 42.549 42.059 0.098 0.000 1.130 303 L HN 0.545 nan 8.230 nan 0.000 0.474 304 G N 2.234 111.052 108.800 0.030 0.000 2.179 304 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 304 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 304 G C -0.193 174.430 174.900 -0.462 0.000 0.977 304 G CA -0.333 44.662 45.100 -0.174 0.000 0.641 304 G HN 0.420 nan 8.290 nan 0.000 0.533 305 F N -0.101 119.846 119.950 -0.004 0.000 2.540 305 F HA 0.696 5.222 4.527 -0.000 0.000 0.317 305 F C 0.391 176.133 175.800 -0.097 0.000 1.104 305 F CA -1.030 56.928 58.000 -0.070 0.000 0.913 305 F CB 1.831 40.751 39.000 -0.133 0.000 1.170 305 F HN 0.108 nan 8.300 nan 0.000 0.450 306 R N 2.097 122.621 120.500 0.039 0.000 2.407 306 R HA 0.795 5.135 4.340 -0.000 0.000 0.303 306 R C -1.871 174.373 176.300 -0.092 0.000 0.981 306 R CA -0.497 55.593 56.100 -0.018 0.000 0.905 306 R CB 1.468 31.757 30.300 -0.018 0.000 1.099 306 R HN 0.566 nan 8.270 nan 0.000 0.459 307 V N 3.918 123.742 119.914 -0.149 0.000 2.417 307 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 307 V C -0.429 175.523 176.094 -0.237 0.000 1.024 307 V CA -0.590 61.506 62.300 -0.340 0.000 0.861 307 V CB 1.591 32.998 31.823 -0.693 0.000 0.985 307 V HN 0.842 nan 8.190 nan 0.000 0.436 308 E N 2.483 122.592 120.200 -0.151 0.000 2.212 308 E HA 0.523 4.872 4.350 -0.000 0.000 0.268 308 E C 0.810 177.486 176.600 0.128 0.000 0.902 308 E CA -0.251 56.179 56.400 0.051 0.000 0.779 308 E CB 1.863 31.576 29.700 0.022 0.000 1.172 308 E HN 0.630 nan 8.360 nan 0.000 0.409 309 K N 3.101 123.665 120.400 0.273 0.000 2.209 309 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 309 K C 1.206 177.873 176.600 0.112 0.000 1.048 309 K CA 1.631 58.066 56.287 0.247 0.000 0.940 309 K CB -0.698 31.891 32.500 0.149 0.000 0.729 309 K HN 0.642 nan 8.250 nan 0.000 0.451 310 R N 0.000 120.542 120.500 0.070 0.000 2.786 310 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 310 R CA 0.000 56.123 56.100 0.038 0.000 0.921 310 R CB 0.000 30.313 30.300 0.021 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535