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 3ll4_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLTPRCIIVR AGQTEWSKSG QYTGLTDLPL TPYGEGQMLR TGESVFRNNQ DATA SEQUENCE FLNPDNITYI FTSPRLRARQ TVDLVLKPLS DEQRAKIRVV VDDDLREWEY DATA SEQUENCE GDYEGMLTRE IIELRKSRGL DKERPWNIWR DGCENGETTQ QIGLRLSRAI DATA SEQUENCE ARIQNLHRKH QSEGRASDIM VFAHGHALRY FAAIWFGLGV QKKCETIEEI DATA SEQUENCE QNVKSYDDDT VPYVKLESYR HLVDNPCFLL DAGGIGVLSY AHHNIDEPAL DATA SEQUENCE ELAGPFVSPP E 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.662 174.600 0.103 0.000 1.055 3 S CA 0.000 58.222 58.200 0.037 0.000 1.107 3 S CB 0.000 63.223 63.200 0.039 0.000 0.593 4 L N 2.559 123.848 121.223 0.111 0.000 2.578 4 L HA 0.147 4.486 4.340 -0.001 0.000 0.279 4 L C 0.876 177.840 176.870 0.157 0.000 1.227 4 L CA 0.096 55.019 54.840 0.138 0.000 0.900 4 L CB -0.240 41.871 42.059 0.086 0.000 1.144 4 L HN 0.808 nan 8.230 nan 0.000 0.496 5 T N 4.591 119.241 114.554 0.159 0.000 2.866 5 T HA 0.049 4.399 4.350 -0.001 0.000 0.293 5 T C -2.005 172.740 174.700 0.073 0.000 1.005 5 T CA -0.667 61.491 62.100 0.097 0.000 1.162 5 T CB 0.034 68.863 68.868 -0.066 0.000 0.968 5 T HN 0.404 nan 8.240 nan 0.000 0.530 6 P HA 0.187 nan 4.420 nan 0.000 0.268 6 P C -0.029 177.225 177.300 -0.076 0.000 1.208 6 P CA -0.015 63.021 63.100 -0.106 0.000 0.777 6 P CB 0.563 32.020 31.700 -0.405 0.000 0.875 7 R N 0.819 121.264 120.500 -0.093 0.000 2.771 7 R HA 0.604 4.943 4.340 -0.001 0.000 0.274 7 R C -1.358 175.067 176.300 0.208 0.000 0.987 7 R CA -0.748 55.355 56.100 0.005 0.000 0.908 7 R CB 1.860 32.153 30.300 -0.013 0.000 1.213 7 R HN 0.443 nan 8.270 nan 0.000 0.468 8 C N 4.565 123.886 119.300 0.036 0.000 2.281 8 C HA 0.537 4.996 4.460 -0.001 0.000 0.323 8 C C -0.270 174.627 174.990 -0.156 0.000 1.270 8 C CA -0.604 58.412 59.018 -0.004 0.000 1.559 8 C CB -0.350 27.236 27.740 -0.257 0.000 2.239 8 C HN 0.618 nan 8.230 nan 0.000 0.488 9 I N 8.691 129.211 120.570 -0.083 0.000 2.306 9 I HA 0.280 4.449 4.170 -0.001 0.000 0.288 9 I C 0.489 176.459 176.117 -0.244 0.000 1.036 9 I CA -0.115 61.090 61.300 -0.157 0.000 1.221 9 I CB 0.489 38.428 38.000 -0.101 0.000 1.385 9 I HN 0.649 nan 8.210 nan 0.000 0.472 10 I N 4.801 125.198 120.570 -0.288 0.000 2.395 10 I HA 0.622 4.791 4.170 -0.001 0.000 0.289 10 I C -0.569 175.330 176.117 -0.362 0.000 1.023 10 I CA -0.505 60.590 61.300 -0.341 0.000 1.350 10 I CB 1.608 39.431 38.000 -0.295 0.000 1.409 10 I HN 0.146 nan 8.210 nan 0.000 0.507 11 V N 6.248 125.878 119.914 -0.473 0.000 2.569 11 V HA 0.420 4.540 4.120 -0.001 0.000 0.301 11 V C 0.061 175.970 176.094 -0.308 0.000 1.044 11 V CA -0.625 61.381 62.300 -0.490 0.000 0.874 11 V CB 1.625 32.851 31.823 -0.995 0.000 1.002 11 V HN 0.837 nan 8.190 nan 0.000 0.424 12 R N 3.328 123.734 120.500 -0.156 0.000 2.441 12 R HA 0.674 5.013 4.340 -0.001 0.000 0.284 12 R C 0.490 176.790 176.300 -0.000 0.000 1.070 12 R CA -0.036 56.028 56.100 -0.060 0.000 1.047 12 R CB 1.101 31.399 30.300 -0.002 0.000 1.016 12 R HN 0.908 nan 8.270 nan 0.000 0.477 13 A N 2.904 125.736 122.820 0.021 0.000 2.561 13 A HA 0.212 4.531 4.320 -0.001 0.000 0.234 13 A C 0.621 178.267 177.584 0.105 0.000 1.055 13 A CA 0.497 52.585 52.037 0.085 0.000 0.756 13 A CB -0.008 19.049 19.000 0.094 0.000 0.986 13 A HN 0.923 nan 8.150 nan 0.000 0.505 14 G N 0.123 108.988 108.800 0.109 0.000 2.683 14 G HA2 0.371 4.330 3.960 -0.001 0.000 0.260 14 G HA3 0.371 4.330 3.960 -0.001 0.000 0.260 14 G C 0.249 175.225 174.900 0.127 0.000 1.238 14 G CA -0.354 44.808 45.100 0.104 0.000 0.934 14 G HN 0.975 nan 8.290 nan 0.000 0.534 15 Q N -0.461 119.428 119.800 0.150 0.000 2.286 15 Q HA 0.189 4.528 4.340 -0.001 0.000 0.290 15 Q C 0.456 176.549 176.000 0.156 0.000 1.049 15 Q CA 0.506 56.415 55.803 0.177 0.000 0.923 15 Q CB 0.234 29.126 28.738 0.257 0.000 1.183 15 Q HN 0.640 nan 8.270 nan 0.000 0.383 16 T N -0.201 114.446 114.554 0.154 0.000 2.940 16 T HA 0.270 4.619 4.350 -0.001 0.000 0.288 16 T C 0.775 175.568 174.700 0.154 0.000 1.045 16 T CA -0.841 61.337 62.100 0.131 0.000 1.018 16 T CB 1.262 70.198 68.868 0.113 0.000 1.151 16 T HN 0.641 nan 8.240 nan 0.000 0.529 17 E N -0.131 120.148 120.200 0.133 0.000 2.097 17 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 17 E C 1.449 178.246 176.600 0.328 0.000 1.000 17 E CA 1.557 58.067 56.400 0.184 0.000 0.804 17 E CB -0.107 29.683 29.700 0.150 0.000 0.740 17 E HN 0.690 nan 8.360 nan 0.000 0.454 18 W N 0.891 122.235 121.300 0.074 0.000 2.379 18 W HA -0.126 4.533 4.660 -0.002 0.000 0.307 18 W C 2.918 179.485 176.519 0.080 0.000 1.200 18 W CA 1.394 58.786 57.345 0.079 0.000 1.297 18 W CB -1.236 28.282 29.460 0.096 0.000 1.140 18 W HN 0.096 nan 8.180 nan 0.000 0.507 19 S N 0.123 116.018 115.700 0.325 0.000 2.382 19 S HA -0.244 4.225 4.470 -0.001 0.000 0.228 19 S C 1.920 176.607 174.600 0.145 0.000 1.027 19 S CA 1.539 59.864 58.200 0.207 0.000 0.991 19 S CB -0.633 62.681 63.200 0.189 0.000 0.823 19 S HN 0.309 nan 8.310 nan 0.000 0.469 20 K N 1.436 121.922 120.400 0.143 0.000 2.063 20 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 20 K C 1.787 178.430 176.600 0.071 0.000 1.048 20 K CA 1.757 58.098 56.287 0.090 0.000 0.928 20 K CB -0.354 32.193 32.500 0.080 0.000 0.713 20 K HN 0.645 nan 8.250 nan 0.000 0.442 21 S N -1.484 114.271 115.700 0.092 0.000 2.572 21 S HA 0.226 4.696 4.470 -0.001 0.000 0.228 21 S C 0.948 175.573 174.600 0.042 0.000 0.963 21 S CA 0.148 58.382 58.200 0.057 0.000 0.939 21 S CB 0.769 64.002 63.200 0.055 0.000 0.804 21 S HN 0.506 nan 8.310 nan 0.000 0.480 22 G N 1.116 109.955 108.800 0.064 0.000 2.148 22 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.254 22 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.254 22 G C -0.222 174.725 174.900 0.078 0.000 0.981 22 G CA -0.052 45.085 45.100 0.061 0.000 0.670 22 G HN 0.608 nan 8.290 nan 0.000 0.528 23 Q N -0.477 119.342 119.800 0.031 0.000 2.286 23 Q HA 0.441 4.781 4.340 -0.001 0.000 0.257 23 Q C -0.458 175.583 176.000 0.069 0.000 0.941 23 Q CA -0.705 55.035 55.803 -0.104 0.000 0.912 23 Q CB 0.800 29.211 28.738 -0.546 0.000 1.192 23 Q HN 0.310 nan 8.270 nan 0.000 0.410 24 Y N 1.754 121.893 120.300 -0.268 0.000 2.587 24 Y HA 0.030 4.579 4.550 -0.001 0.000 0.344 24 Y C 0.342 176.334 175.900 0.155 0.000 1.061 24 Y CA -0.162 57.778 58.100 -0.265 0.000 1.370 24 Y CB 0.230 38.206 38.460 -0.807 0.000 1.163 24 Y HN 0.386 nan 8.280 nan 0.000 0.527 25 T N 3.187 118.097 114.554 0.594 0.000 2.781 25 T HA 0.484 4.833 4.350 -0.001 0.000 0.305 25 T C 0.937 176.023 174.700 0.643 0.000 1.001 25 T CA -0.355 62.199 62.100 0.756 0.000 0.950 25 T CB 1.150 70.352 68.868 0.557 0.000 0.955 25 T HN 0.856 nan 8.240 nan 0.000 0.471 26 G N 1.582 110.738 108.800 0.593 0.000 2.601 26 G HA2 0.258 4.218 3.960 -0.001 0.000 0.214 26 G HA3 0.258 4.218 3.960 -0.001 0.000 0.214 26 G C 1.074 176.001 174.900 0.045 0.000 2.067 26 G CA -0.478 44.730 45.100 0.180 0.000 0.774 26 G HN 0.593 nan 8.290 nan 0.000 0.729 27 L N 1.364 122.631 121.223 0.074 0.000 2.217 27 L HA 0.068 4.407 4.340 -0.001 0.000 0.211 27 L C 1.042 177.935 176.870 0.038 0.000 1.107 27 L CA 0.434 55.297 54.840 0.038 0.000 0.783 27 L CB -0.691 41.395 42.059 0.046 0.000 0.919 27 L HN 0.135 nan 8.230 nan 0.000 0.442 28 T N 0.311 114.909 114.554 0.073 0.000 2.831 28 T HA -0.083 4.266 4.350 -0.001 0.000 0.291 28 T C 0.245 174.879 174.700 -0.110 0.000 0.981 28 T CA 0.056 62.127 62.100 -0.048 0.000 1.174 28 T CB 0.434 69.180 68.868 -0.202 0.000 0.929 28 T HN 0.002 nan 8.240 nan 0.000 0.532 29 D N 3.803 124.148 120.400 -0.093 0.000 2.845 29 D HA 0.186 4.825 4.640 -0.001 0.000 0.235 29 D C 0.163 176.402 176.300 -0.100 0.000 1.158 29 D CA -0.177 53.785 54.000 -0.063 0.000 0.990 29 D CB -0.392 40.392 40.800 -0.026 0.000 1.094 29 D HN 0.459 nan 8.370 nan 0.000 0.486 30 L N 2.280 123.408 121.223 -0.158 0.000 2.439 30 L HA 0.314 4.653 4.340 -0.001 0.000 0.269 30 L C -1.640 175.190 176.870 -0.066 0.000 1.179 30 L CA -1.481 53.253 54.840 -0.177 0.000 0.828 30 L CB 0.572 42.455 42.059 -0.294 0.000 1.106 30 L HN 0.131 nan 8.230 nan 0.000 0.467 31 P HA 0.206 nan 4.420 nan 0.000 0.279 31 P C -0.617 176.693 177.300 0.016 0.000 1.276 31 P CA -0.677 62.418 63.100 -0.007 0.000 0.801 31 P CB 0.822 32.517 31.700 -0.007 0.000 1.127 32 L N 0.445 121.690 121.223 0.037 0.000 2.485 32 L HA 0.110 4.449 4.340 -0.001 0.000 0.275 32 L C 1.550 178.454 176.870 0.057 0.000 1.207 32 L CA -0.035 54.839 54.840 0.057 0.000 0.855 32 L CB -0.151 41.940 42.059 0.052 0.000 1.114 32 L HN 0.519 nan 8.230 nan 0.000 0.485 33 T N -0.344 114.261 114.554 0.086 0.000 2.802 33 T HA 0.109 4.458 4.350 -0.001 0.000 0.305 33 T C -1.777 172.979 174.700 0.092 0.000 1.053 33 T CA -1.402 60.756 62.100 0.097 0.000 1.058 33 T CB 0.783 69.735 68.868 0.140 0.000 0.988 33 T HN 0.388 nan 8.240 nan 0.000 0.539 34 P HA -0.102 nan 4.420 nan 0.000 0.216 34 P C 1.187 178.540 177.300 0.088 0.000 1.150 34 P CA 1.023 64.167 63.100 0.073 0.000 0.843 34 P CB -0.209 31.535 31.700 0.075 0.000 0.787 35 Y N 0.544 120.864 120.300 0.032 0.000 2.145 35 Y HA -0.113 4.436 4.550 -0.002 0.000 0.286 35 Y C 2.466 178.389 175.900 0.038 0.000 1.145 35 Y CA 2.096 60.216 58.100 0.034 0.000 1.148 35 Y CB -1.084 37.398 38.460 0.035 0.000 0.981 35 Y HN -0.122 nan 8.280 nan 0.000 0.507 36 G N -0.062 108.804 108.800 0.111 0.000 2.440 36 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 36 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 36 G C 1.445 176.318 174.900 -0.045 0.000 1.154 36 G CA 1.093 46.216 45.100 0.039 0.000 0.767 36 G HN 0.536 nan 8.290 nan 0.000 0.552 37 E N 0.112 120.297 120.200 -0.025 0.000 2.038 37 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 37 E C 2.814 179.368 176.600 -0.076 0.000 1.000 37 E CA 0.776 57.158 56.400 -0.030 0.000 0.803 37 E CB -0.444 29.249 29.700 -0.011 0.000 0.750 37 E HN 0.387 nan 8.360 nan 0.000 0.448 38 G N 1.216 109.936 108.800 -0.134 0.000 2.440 38 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.218 38 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.218 38 G C 1.459 176.234 174.900 -0.208 0.000 1.154 38 G CA 0.963 45.964 45.100 -0.165 0.000 0.767 38 G HN 0.235 nan 8.290 nan 0.000 0.552 39 Q N -0.773 118.825 119.800 -0.337 0.000 2.096 39 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 39 Q C 2.467 178.408 176.000 -0.098 0.000 0.982 39 Q CA 1.412 57.050 55.803 -0.276 0.000 0.850 39 Q CB -0.160 28.384 28.738 -0.324 0.000 0.901 39 Q HN 0.351 nan 8.270 nan 0.000 0.422 40 M N 0.185 119.753 119.600 -0.054 0.000 2.254 40 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 40 M C 2.153 178.468 176.300 0.025 0.000 1.066 40 M CA 0.875 56.183 55.300 0.013 0.000 1.123 40 M CB -0.897 31.732 32.600 0.048 0.000 1.388 40 M HN 0.251 nan 8.290 nan 0.000 0.425 41 L N -0.356 120.866 121.223 -0.001 0.000 2.012 41 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 41 L C 2.690 179.567 176.870 0.012 0.000 1.073 41 L CA 1.432 56.278 54.840 0.010 0.000 0.748 41 L CB -0.432 41.620 42.059 -0.011 0.000 0.891 41 L HN 0.295 nan 8.230 nan 0.000 0.431 42 R N -1.182 119.309 120.500 -0.015 0.000 2.115 42 R HA -0.109 4.230 4.340 -0.001 0.000 0.230 42 R C 2.211 178.514 176.300 0.005 0.000 1.111 42 R CA 1.671 57.765 56.100 -0.009 0.000 0.976 42 R CB -0.528 29.755 30.300 -0.028 0.000 0.870 42 R HN 0.351 nan 8.270 nan 0.000 0.445 43 T N 0.058 114.617 114.554 0.007 0.000 2.708 43 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 43 T C 1.932 176.635 174.700 0.006 0.000 1.037 43 T CA 1.564 63.670 62.100 0.010 0.000 1.146 43 T CB -0.545 68.331 68.868 0.014 0.000 0.865 43 T HN 0.525 nan 8.240 nan 0.000 0.435 44 G N 1.075 109.910 108.800 0.058 0.000 2.440 44 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 44 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 44 G C 1.473 176.462 174.900 0.147 0.000 1.154 44 G CA 0.981 46.165 45.100 0.140 0.000 0.767 44 G HN 0.513 nan 8.290 nan 0.000 0.552 45 E N 0.025 120.276 120.200 0.085 0.000 2.047 45 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 45 E C 2.730 179.329 176.600 -0.001 0.000 0.987 45 E CA 0.933 57.371 56.400 0.063 0.000 0.799 45 E CB -0.168 29.551 29.700 0.032 0.000 0.752 45 E HN 0.369 nan 8.360 nan 0.000 0.449 46 S N 0.343 116.024 115.700 -0.032 0.000 2.359 46 S HA -0.182 4.287 4.470 -0.001 0.000 0.223 46 S C 2.229 176.708 174.600 -0.203 0.000 1.039 46 S CA 1.731 59.880 58.200 -0.085 0.000 1.042 46 S CB -0.311 62.881 63.200 -0.014 0.000 0.915 46 S HN 0.271 nan 8.310 nan 0.000 0.439 47 V N -1.673 118.123 119.914 -0.196 0.000 2.667 47 V HA 0.121 4.240 4.120 -0.001 0.000 0.252 47 V C 1.832 177.667 176.094 -0.431 0.000 1.065 47 V CA 1.464 63.573 62.300 -0.318 0.000 1.083 47 V CB -1.054 30.550 31.823 -0.364 0.000 0.692 47 V HN 0.467 nan 8.190 nan 0.000 0.468 48 F N -0.184 119.731 119.950 -0.058 0.000 2.437 48 F HA 0.412 4.938 4.527 -0.001 0.000 0.288 48 F C 2.559 178.308 175.800 -0.086 0.000 1.085 48 F CA 0.541 58.508 58.000 -0.055 0.000 1.430 48 F CB -0.147 38.840 39.000 -0.021 0.000 1.120 48 F HN -0.006 nan 8.300 nan 0.000 0.556 49 R N -0.236 120.307 120.500 0.071 0.000 2.144 49 R HA 0.200 4.539 4.340 -0.001 0.000 0.195 49 R C 1.593 177.857 176.300 -0.060 0.000 1.077 49 R CA 0.527 56.638 56.100 0.018 0.000 1.120 49 R CB -0.760 29.558 30.300 0.031 0.000 1.060 49 R HN 0.161 nan 8.270 nan 0.000 0.520 50 N N 1.118 119.759 118.700 -0.098 0.000 2.300 50 N HA -0.034 4.705 4.740 -0.001 0.000 0.179 50 N C 0.895 176.269 175.510 -0.228 0.000 1.016 50 N CA 0.922 53.896 53.050 -0.126 0.000 0.876 50 N CB 0.089 38.517 38.487 -0.098 0.000 0.979 50 N HN 0.255 nan 8.380 nan 0.000 0.432 51 N N 0.461 118.923 118.700 -0.397 0.000 2.239 51 N HA 0.020 4.759 4.740 -0.001 0.000 0.208 51 N C -0.541 174.583 175.510 -0.643 0.000 1.200 51 N CA 0.073 52.690 53.050 -0.723 0.000 0.895 51 N CB 0.738 38.266 38.487 -1.598 0.000 1.085 51 N HN -0.039 nan 8.380 nan 0.000 0.500 52 Q N 0.184 119.756 119.800 -0.380 0.000 2.426 52 Q HA -0.167 4.172 4.340 -0.001 0.000 0.359 52 Q C 0.080 175.978 176.000 -0.169 0.000 1.381 52 Q CA 0.308 55.995 55.803 -0.192 0.000 1.060 52 Q CB -2.169 26.519 28.738 -0.083 0.000 1.253 52 Q HN 0.475 nan 8.270 nan 0.000 0.363 53 F N -0.795 119.077 119.950 -0.130 0.000 2.615 53 F HA 0.093 4.619 4.527 -0.001 0.000 0.297 53 F C 0.936 176.655 175.800 -0.134 0.000 1.124 53 F CA 0.038 57.945 58.000 -0.155 0.000 1.451 53 F CB 0.460 39.358 39.000 -0.170 0.000 1.103 53 F HN 0.196 nan 8.300 nan 0.000 0.569 54 L N 0.210 121.443 121.223 0.017 0.000 2.408 54 L HA 0.328 4.667 4.340 -0.001 0.000 0.268 54 L C -0.768 176.216 176.870 0.191 0.000 0.986 54 L CA -0.937 53.933 54.840 0.051 0.000 0.820 54 L CB 1.826 43.834 42.059 -0.086 0.000 1.303 54 L HN -0.187 nan 8.230 nan 0.000 0.411 55 N N 3.618 122.427 118.700 0.181 0.000 2.437 55 N HA 0.353 5.092 4.740 -0.001 0.000 0.259 55 N C -2.130 173.485 175.510 0.175 0.000 0.983 55 N CA -2.193 50.958 53.050 0.170 0.000 0.937 55 N CB 1.978 40.520 38.487 0.093 0.000 1.122 55 N HN 0.172 nan 8.380 nan 0.000 0.499 56 P HA -0.072 nan 4.420 nan 0.000 0.215 56 P C 0.352 177.666 177.300 0.024 0.000 1.153 56 P CA 1.044 64.167 63.100 0.039 0.000 0.853 56 P CB 0.360 31.982 31.700 -0.130 0.000 0.788 57 D N -1.060 119.350 120.400 0.016 0.000 2.271 57 D HA -0.146 4.493 4.640 -0.001 0.000 0.207 57 D C 1.290 177.604 176.300 0.023 0.000 0.983 57 D CA 0.982 54.986 54.000 0.008 0.000 0.878 57 D CB -0.662 40.142 40.800 0.007 0.000 0.920 57 D HN 0.216 nan 8.370 nan 0.000 0.479 58 N N -0.213 118.519 118.700 0.053 0.000 2.325 58 N HA 0.089 4.828 4.740 -0.001 0.000 0.182 58 N C 0.431 175.996 175.510 0.091 0.000 1.088 58 N CA -0.041 53.049 53.050 0.067 0.000 0.879 58 N CB 0.827 39.362 38.487 0.081 0.000 0.983 58 N HN 0.253 nan 8.380 nan 0.000 0.471 59 I N 1.290 121.919 120.570 0.098 0.000 2.496 59 I HA -0.005 4.164 4.170 -0.001 0.000 0.285 59 I C 1.565 177.728 176.117 0.077 0.000 1.080 59 I CA 0.070 61.447 61.300 0.128 0.000 1.404 59 I CB 1.187 39.274 38.000 0.144 0.000 1.403 59 I HN 0.080 nan 8.210 nan 0.000 0.539 60 T N 2.329 116.965 114.554 0.136 0.000 3.087 60 T HA 0.168 4.517 4.350 -0.001 0.000 0.237 60 T C 0.086 174.791 174.700 0.007 0.000 0.990 60 T CA 0.172 62.315 62.100 0.073 0.000 1.160 60 T CB 0.081 69.057 68.868 0.180 0.000 0.923 60 T HN 0.324 nan 8.240 nan 0.000 0.442 61 Y N 0.137 120.527 120.300 0.151 0.000 2.477 61 Y HA 0.670 5.220 4.550 -0.001 0.000 0.347 61 Y C -0.836 175.126 175.900 0.105 0.000 0.981 61 Y CA -1.539 56.608 58.100 0.079 0.000 1.033 61 Y CB 1.938 40.482 38.460 0.140 0.000 1.245 61 Y HN 0.113 nan 8.280 nan 0.000 0.455 62 I N 4.248 124.893 120.570 0.125 0.000 2.382 62 I HA 0.300 4.469 4.170 -0.001 0.000 0.286 62 I C -1.194 174.932 176.117 0.016 0.000 1.002 62 I CA -0.447 60.954 61.300 0.169 0.000 1.135 62 I CB 0.712 38.774 38.000 0.103 0.000 1.288 62 I HN 0.376 nan 8.210 nan 0.000 0.448 63 F N 3.983 124.045 119.950 0.186 0.000 2.404 63 F HA 0.499 5.026 4.527 -0.001 0.000 0.339 63 F C 0.697 176.579 175.800 0.137 0.000 1.105 63 F CA -0.349 57.724 58.000 0.122 0.000 1.087 63 F CB 1.787 40.828 39.000 0.067 0.000 1.143 63 F HN 0.237 nan 8.300 nan 0.000 0.491 64 T N 1.993 116.683 114.554 0.227 0.000 2.912 64 T HA 0.355 4.704 4.350 -0.001 0.000 0.299 64 T C -0.377 174.412 174.700 0.149 0.000 1.052 64 T CA -0.611 61.587 62.100 0.164 0.000 0.996 64 T CB 1.221 70.105 68.868 0.027 0.000 1.070 64 T HN 0.698 nan 8.240 nan 0.000 0.465 65 S N 4.111 119.891 115.700 0.133 0.000 2.550 65 S HA 0.127 4.596 4.470 -0.001 0.000 0.285 65 S C -1.281 173.408 174.600 0.147 0.000 1.326 65 S CA -0.605 57.696 58.200 0.168 0.000 1.037 65 S CB 0.442 63.789 63.200 0.245 0.000 0.838 65 S HN 0.664 nan 8.310 nan 0.000 0.519 66 P HA 0.045 nan 4.420 nan 0.000 0.241 66 P C -0.069 177.293 177.300 0.103 0.000 1.191 66 P CA 0.246 63.410 63.100 0.105 0.000 0.771 66 P CB 0.073 31.828 31.700 0.092 0.000 0.929 67 R N 0.478 121.073 120.500 0.157 0.000 2.623 67 R HA 0.014 4.353 4.340 -0.001 0.000 0.271 67 R C 1.557 177.923 176.300 0.110 0.000 1.043 67 R CA -0.328 55.861 56.100 0.148 0.000 1.083 67 R CB -0.270 30.180 30.300 0.250 0.000 0.974 67 R HN 0.063 nan 8.270 nan 0.000 0.436 68 L N 4.905 126.170 121.223 0.071 0.000 2.013 68 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 68 L C 2.445 179.347 176.870 0.053 0.000 1.073 68 L CA 2.006 56.872 54.840 0.043 0.000 0.753 68 L CB -0.406 41.666 42.059 0.021 0.000 0.890 68 L HN 0.677 nan 8.230 nan 0.000 0.432 69 R N -0.449 120.104 120.500 0.088 0.000 2.115 69 R HA -0.025 4.314 4.340 -0.001 0.000 0.230 69 R C 2.037 178.394 176.300 0.095 0.000 1.111 69 R CA 1.253 57.410 56.100 0.096 0.000 0.976 69 R CB -0.995 29.383 30.300 0.129 0.000 0.870 69 R HN 0.382 nan 8.270 nan 0.000 0.445 70 A N 2.078 124.960 122.820 0.104 0.000 1.855 70 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 70 A C 2.284 179.868 177.584 0.000 0.000 1.191 70 A CA 1.229 53.298 52.037 0.053 0.000 0.613 70 A CB -0.415 18.582 19.000 -0.005 0.000 0.829 70 A HN 0.352 nan 8.150 nan 0.000 0.442 71 R N -0.505 119.989 120.500 -0.010 0.000 2.091 71 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 71 R C 2.464 178.712 176.300 -0.086 0.000 1.136 71 R CA 1.699 57.756 56.100 -0.071 0.000 0.959 71 R CB -0.447 29.832 30.300 -0.035 0.000 0.856 71 R HN 0.675 nan 8.270 nan 0.000 0.437 72 Q N -0.208 119.574 119.800 -0.031 0.000 2.135 72 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 72 Q C 2.007 177.993 176.000 -0.023 0.000 0.981 72 Q CA 1.958 57.748 55.803 -0.022 0.000 0.856 72 Q CB -0.106 28.636 28.738 0.007 0.000 0.902 72 Q HN 0.348 nan 8.270 nan 0.000 0.425 73 T N 0.395 114.951 114.554 0.005 0.000 2.788 73 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 73 T C 1.993 176.676 174.700 -0.028 0.000 1.044 73 T CA 1.077 63.221 62.100 0.073 0.000 1.139 73 T CB -0.151 68.841 68.868 0.207 0.000 0.867 73 T HN 0.052 nan 8.240 nan 0.000 0.454 74 V N 1.959 121.647 119.914 -0.377 0.000 2.295 74 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 74 V C 2.404 178.335 176.094 -0.272 0.000 1.049 74 V CA 1.774 63.631 62.300 -0.738 0.000 1.024 74 V CB -0.548 30.795 31.823 -0.801 0.000 0.648 74 V HN 0.399 nan 8.190 nan 0.000 0.447 75 D N 0.102 120.403 120.400 -0.165 0.000 2.092 75 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 75 D C 2.147 178.427 176.300 -0.033 0.000 0.994 75 D CA 1.371 55.318 54.000 -0.088 0.000 0.828 75 D CB -0.334 40.426 40.800 -0.066 0.000 0.963 75 D HN 0.329 nan 8.370 nan 0.000 0.450 76 L N 0.264 121.483 121.223 -0.007 0.000 1.994 76 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 76 L C 2.618 179.534 176.870 0.078 0.000 1.071 76 L CA 0.659 55.515 54.840 0.027 0.000 0.745 76 L CB -0.522 41.553 42.059 0.027 0.000 0.892 76 L HN -0.073 nan 8.230 nan 0.000 0.431 77 V N 0.070 120.064 119.914 0.133 0.000 2.469 77 V HA -0.264 3.855 4.120 -0.001 0.000 0.251 77 V C 2.099 178.388 176.094 0.325 0.000 1.064 77 V CA 1.565 64.011 62.300 0.243 0.000 1.066 77 V CB -0.376 31.672 31.823 0.374 0.000 0.667 77 V HN 0.381 nan 8.190 nan 0.000 0.461 78 L N -0.967 120.362 121.223 0.176 0.000 2.592 78 L HA 0.070 4.409 4.340 -0.001 0.000 0.227 78 L C 2.298 179.146 176.870 -0.037 0.000 1.127 78 L CA 0.328 55.210 54.840 0.069 0.000 0.884 78 L CB -0.453 41.599 42.059 -0.011 0.000 1.065 78 L HN 0.236 nan 8.230 nan 0.000 0.457 79 K N 1.132 121.539 120.400 0.011 0.000 2.089 79 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 79 K C -0.501 176.074 176.600 -0.042 0.000 1.048 79 K CA 1.564 57.841 56.287 -0.017 0.000 0.926 79 K CB -0.791 31.712 32.500 0.005 0.000 0.714 79 K HN 0.278 nan 8.250 nan 0.000 0.448 80 P HA -0.070 nan 4.420 nan 0.000 0.234 80 P C -0.274 176.924 177.300 -0.170 0.000 1.167 80 P CA 0.411 63.477 63.100 -0.056 0.000 0.763 80 P CB 0.103 31.836 31.700 0.054 0.000 0.835 81 L N 0.171 121.235 121.223 -0.266 0.000 2.439 81 L HA 0.125 4.464 4.340 -0.001 0.000 0.269 81 L C 1.174 177.951 176.870 -0.155 0.000 1.179 81 L CA -0.059 54.618 54.840 -0.272 0.000 0.828 81 L CB 0.076 41.944 42.059 -0.318 0.000 1.106 81 L HN -0.038 nan 8.230 nan 0.000 0.467 82 S N 0.655 116.277 115.700 -0.129 0.000 2.624 82 S HA 0.140 4.609 4.470 -0.001 0.000 0.263 82 S C 0.733 175.281 174.600 -0.087 0.000 1.287 82 S CA -0.583 57.563 58.200 -0.090 0.000 0.990 82 S CB 0.606 63.762 63.200 -0.072 0.000 0.950 82 S HN 0.596 nan 8.310 nan 0.000 0.561 83 D N 0.659 121.019 120.400 -0.068 0.000 2.123 83 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 83 D C 1.799 178.062 176.300 -0.063 0.000 0.992 83 D CA 1.701 55.663 54.000 -0.062 0.000 0.833 83 D CB -0.424 40.347 40.800 -0.050 0.000 0.954 83 D HN 0.871 nan 8.370 nan 0.000 0.455 84 E N 0.529 120.694 120.200 -0.059 0.000 2.038 84 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 84 E C 2.015 178.575 176.600 -0.066 0.000 1.000 84 E CA 1.256 57.623 56.400 -0.055 0.000 0.803 84 E CB 0.062 29.734 29.700 -0.048 0.000 0.750 84 E HN 0.291 nan 8.360 nan 0.000 0.448 85 Q N -0.122 119.631 119.800 -0.079 0.000 2.084 85 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 85 Q C 2.381 178.322 176.000 -0.099 0.000 0.978 85 Q CA 1.354 57.101 55.803 -0.092 0.000 0.844 85 Q CB -0.114 28.551 28.738 -0.122 0.000 0.898 85 Q HN 0.193 nan 8.270 nan 0.000 0.426 86 R N 0.060 120.498 120.500 -0.103 0.000 2.096 86 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 86 R C 2.172 178.419 176.300 -0.089 0.000 1.127 86 R CA 1.128 57.169 56.100 -0.099 0.000 0.968 86 R CB -0.257 29.986 30.300 -0.095 0.000 0.861 86 R HN 0.216 nan 8.270 nan 0.000 0.440 87 A N 0.499 123.273 122.820 -0.078 0.000 2.067 87 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 87 A C 1.844 179.380 177.584 -0.079 0.000 1.158 87 A CA 1.114 53.108 52.037 -0.071 0.000 0.661 87 A CB -0.065 18.900 19.000 -0.058 0.000 0.801 87 A HN 0.144 nan 8.150 nan 0.000 0.452 88 K N -0.886 119.464 120.400 -0.083 0.000 2.374 88 K HA 0.319 4.639 4.320 -0.001 0.000 0.196 88 K C -0.545 175.983 176.600 -0.121 0.000 1.023 88 K CA -0.090 56.143 56.287 -0.090 0.000 1.103 88 K CB 0.092 32.549 32.500 -0.072 0.000 0.848 88 K HN 0.466 nan 8.250 nan 0.000 0.528 89 I N 1.806 122.301 120.570 -0.125 0.000 2.336 89 I HA 0.232 4.401 4.170 -0.001 0.000 0.292 89 I C -0.251 175.743 176.117 -0.205 0.000 0.991 89 I CA -0.749 60.461 61.300 -0.151 0.000 1.227 89 I CB 1.584 39.528 38.000 -0.094 0.000 1.366 89 I HN -0.110 nan 8.210 nan 0.000 0.466 90 R N 4.690 124.981 120.500 -0.349 0.000 2.349 90 R HA 0.610 4.949 4.340 -0.001 0.000 0.299 90 R C -1.071 175.071 176.300 -0.264 0.000 1.027 90 R CA -0.666 55.218 56.100 -0.361 0.000 0.958 90 R CB 1.782 31.718 30.300 -0.607 0.000 1.047 90 R HN 0.346 nan 8.270 nan 0.000 0.468 91 V N 4.056 123.864 119.914 -0.176 0.000 2.417 91 V HA 0.369 4.488 4.120 -0.001 0.000 0.291 91 V C -0.392 175.617 176.094 -0.142 0.000 1.024 91 V CA -0.694 61.516 62.300 -0.150 0.000 0.861 91 V CB 1.816 33.566 31.823 -0.120 0.000 0.985 91 V HN 0.444 nan 8.190 nan 0.000 0.436 92 V N 5.331 125.118 119.914 -0.212 0.000 2.483 92 V HA 0.393 4.512 4.120 -0.001 0.000 0.297 92 V C -0.185 175.885 176.094 -0.040 0.000 1.027 92 V CA -0.747 61.454 62.300 -0.166 0.000 0.855 92 V CB 2.039 33.618 31.823 -0.408 0.000 0.995 92 V HN 0.585 nan 8.190 nan 0.000 0.424 93 V N 3.669 123.615 119.914 0.053 0.000 2.427 93 V HA 0.318 4.437 4.120 -0.001 0.000 0.268 93 V C -0.172 176.040 176.094 0.197 0.000 1.046 93 V CA 0.079 62.442 62.300 0.104 0.000 0.970 93 V CB 1.243 33.112 31.823 0.077 0.000 1.001 93 V HN 0.904 nan 8.190 nan 0.000 0.476 94 D N 3.401 123.938 120.400 0.229 0.000 2.471 94 D HA 0.223 4.862 4.640 -0.001 0.000 0.245 94 D C 0.608 177.034 176.300 0.209 0.000 1.116 94 D CA -0.454 53.715 54.000 0.282 0.000 0.853 94 D CB 1.818 42.822 40.800 0.340 0.000 1.123 94 D HN 0.534 nan 8.370 nan 0.000 0.540 95 D N 1.958 122.469 120.400 0.185 0.000 2.263 95 D HA -0.146 4.494 4.640 -0.001 0.000 0.208 95 D C 0.842 177.210 176.300 0.114 0.000 0.971 95 D CA 0.839 54.917 54.000 0.130 0.000 0.867 95 D CB 0.399 41.257 40.800 0.098 0.000 0.929 95 D HN 0.371 nan 8.370 nan 0.000 0.492 96 D N -0.690 119.792 120.400 0.136 0.000 2.351 96 D HA -0.064 4.575 4.640 -0.001 0.000 0.216 96 D C 1.359 177.718 176.300 0.098 0.000 0.968 96 D CA 0.410 54.469 54.000 0.099 0.000 0.899 96 D CB 0.078 40.946 40.800 0.113 0.000 0.907 96 D HN 0.369 nan 8.370 nan 0.000 0.514 97 L N 0.485 121.787 121.223 0.130 0.000 2.667 97 L HA 0.171 4.510 4.340 -0.001 0.000 0.232 97 L C 1.070 178.055 176.870 0.192 0.000 1.138 97 L CA -0.365 54.560 54.840 0.141 0.000 0.921 97 L CB 0.020 42.156 42.059 0.128 0.000 1.180 97 L HN -0.070 nan 8.230 nan 0.000 0.487 98 R N 0.543 121.141 120.500 0.163 0.000 2.827 98 R HA 0.063 4.402 4.340 -0.001 0.000 0.269 98 R C 0.174 176.558 176.300 0.140 0.000 1.048 98 R CA -0.511 55.693 56.100 0.173 0.000 1.173 98 R CB 0.542 30.880 30.300 0.064 0.000 1.070 98 R HN -0.136 nan 8.270 nan 0.000 0.498 99 E N 1.220 121.425 120.200 0.009 0.000 2.409 99 E HA -0.081 4.268 4.350 -0.001 0.000 0.257 99 E C -0.811 175.736 176.600 -0.087 0.000 1.150 99 E CA -0.516 55.874 56.400 -0.017 0.000 0.942 99 E CB 0.411 29.976 29.700 -0.225 0.000 0.979 99 E HN 0.518 nan 8.360 nan 0.000 0.447 100 W N 3.076 124.212 121.300 -0.274 0.000 2.493 100 W HA -0.101 4.558 4.660 -0.002 0.000 0.337 100 W C -0.417 175.700 176.519 -0.670 0.000 1.234 100 W CA 0.509 57.600 57.345 -0.422 0.000 1.286 100 W CB -0.035 29.152 29.460 -0.455 0.000 1.188 100 W HN 0.568 nan 8.180 nan 0.000 0.564 101 E N 5.245 125.413 120.200 -0.053 0.000 2.166 101 E HA -0.076 4.274 4.350 -0.001 0.000 0.279 101 E C 0.165 176.783 176.600 0.031 0.000 1.095 101 E CA -0.115 56.243 56.400 -0.071 0.000 0.888 101 E CB 0.293 29.978 29.700 -0.026 0.000 1.041 101 E HN 0.370 nan 8.360 nan 0.000 0.414 102 Y N 2.529 122.938 120.300 0.181 0.000 2.516 102 Y HA -0.002 4.547 4.550 -0.002 0.000 0.291 102 Y C 1.830 177.671 175.900 -0.099 0.000 1.131 102 Y CA 0.600 58.752 58.100 0.086 0.000 1.281 102 Y CB -0.446 38.123 38.460 0.183 0.000 1.013 102 Y HN 0.850 nan 8.280 nan 0.000 0.554 103 G N 0.851 109.689 108.800 0.063 0.000 2.629 103 G HA2 -0.461 3.498 3.960 -0.001 0.000 0.313 103 G HA3 -0.461 3.498 3.960 -0.001 0.000 0.313 103 G C 0.952 175.801 174.900 -0.085 0.000 1.217 103 G CA 0.935 46.005 45.100 -0.051 0.000 0.994 103 G HN 0.297 nan 8.290 nan 0.000 0.549 104 D N -0.089 120.158 120.400 -0.255 0.000 2.263 104 D HA 0.005 4.644 4.640 -0.001 0.000 0.208 104 D C 2.015 178.313 176.300 -0.002 0.000 0.971 104 D CA 1.391 55.295 54.000 -0.160 0.000 0.867 104 D CB -0.219 40.457 40.800 -0.207 0.000 0.929 104 D HN 0.467 nan 8.370 nan 0.000 0.492 105 Y N 0.428 120.673 120.300 -0.092 0.000 2.490 105 Y HA 0.207 4.756 4.550 -0.002 0.000 0.281 105 Y C 0.740 176.541 175.900 -0.166 0.000 1.174 105 Y CA -0.811 57.154 58.100 -0.223 0.000 1.295 105 Y CB -0.941 37.288 38.460 -0.385 0.000 1.062 105 Y HN -0.161 nan 8.280 nan 0.000 0.522 106 E N 0.894 121.179 120.200 0.142 0.000 2.558 106 E HA 0.234 4.583 4.350 -0.001 0.000 0.255 106 E C 1.422 178.003 176.600 -0.031 0.000 0.968 106 E CA 1.063 57.584 56.400 0.202 0.000 0.939 106 E CB -0.101 29.766 29.700 0.278 0.000 0.921 106 E HN 0.552 nan 8.360 nan 0.000 0.477 107 G N 3.691 112.326 108.800 -0.276 0.000 2.168 107 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.263 107 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.263 107 G C 0.324 174.810 174.900 -0.689 0.000 0.977 107 G CA 0.659 45.091 45.100 -1.114 0.000 0.659 107 G HN 0.470 nan 8.290 nan 0.000 0.533 108 M N -0.258 119.082 119.600 -0.434 0.000 2.368 108 M HA 0.618 5.098 4.480 -0.001 0.000 0.311 108 M C 0.863 176.932 176.300 -0.385 0.000 1.168 108 M CA -0.535 54.525 55.300 -0.400 0.000 1.044 108 M CB 0.981 33.344 32.600 -0.396 0.000 1.506 108 M HN 0.039 nan 8.290 nan 0.000 0.475 109 L N 0.063 121.105 121.223 -0.301 0.000 2.379 109 L HA 0.281 4.620 4.340 -0.001 0.000 0.269 109 L C 1.442 178.156 176.870 -0.260 0.000 1.084 109 L CA -0.473 54.260 54.840 -0.178 0.000 0.802 109 L CB 0.969 42.965 42.059 -0.106 0.000 1.175 109 L HN 0.778 nan 8.230 nan 0.000 0.448 110 T N 0.408 114.938 114.554 -0.040 0.000 2.597 110 T HA -0.258 4.091 4.350 -0.001 0.000 0.267 110 T C 1.815 176.464 174.700 -0.086 0.000 1.053 110 T CA 2.429 64.536 62.100 0.010 0.000 1.165 110 T CB -0.298 68.698 68.868 0.213 0.000 0.863 110 T HN 0.680 nan 8.240 nan 0.000 0.427 111 R N 1.472 121.935 120.500 -0.062 0.000 2.152 111 R HA -0.020 4.319 4.340 -0.001 0.000 0.232 111 R C 2.045 178.257 176.300 -0.146 0.000 1.117 111 R CA 1.670 57.723 56.100 -0.077 0.000 0.981 111 R CB -0.377 29.895 30.300 -0.046 0.000 0.870 111 R HN 0.448 nan 8.270 nan 0.000 0.451 112 E N 1.044 121.128 120.200 -0.194 0.000 2.106 112 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 112 E C 2.026 178.414 176.600 -0.352 0.000 0.984 112 E CA 1.364 57.621 56.400 -0.238 0.000 0.806 112 E CB -0.111 29.446 29.700 -0.238 0.000 0.750 112 E HN 0.388 nan 8.360 nan 0.000 0.458 113 I N 0.991 121.257 120.570 -0.507 0.000 2.142 113 I HA -0.297 3.872 4.170 -0.001 0.000 0.240 113 I C 2.329 178.030 176.117 -0.693 0.000 1.078 113 I CA 1.142 61.933 61.300 -0.849 0.000 1.343 113 I CB -0.310 36.937 38.000 -1.255 0.000 1.046 113 I HN 0.095 nan 8.210 nan 0.000 0.405 114 I N 0.560 120.884 120.570 -0.411 0.000 2.185 114 I HA -0.356 3.814 4.170 -0.001 0.000 0.246 114 I C 2.642 178.641 176.117 -0.196 0.000 1.088 114 I CA 1.729 62.897 61.300 -0.219 0.000 1.347 114 I CB -0.492 37.476 38.000 -0.054 0.000 1.041 114 I HN 0.355 nan 8.210 nan 0.000 0.415 115 E N 0.905 120.990 120.200 -0.191 0.000 2.107 115 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 115 E C 2.207 178.711 176.600 -0.160 0.000 0.982 115 E CA 0.927 57.240 56.400 -0.145 0.000 0.809 115 E CB 0.057 29.683 29.700 -0.123 0.000 0.756 115 E HN 0.339 nan 8.360 nan 0.000 0.459 116 L N 1.426 122.513 121.223 -0.226 0.000 2.005 116 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 116 L C 2.314 179.076 176.870 -0.181 0.000 1.072 116 L CA 1.703 56.422 54.840 -0.202 0.000 0.744 116 L CB -0.458 41.453 42.059 -0.246 0.000 0.895 116 L HN -0.024 nan 8.230 nan 0.000 0.433 117 R N -0.132 120.211 120.500 -0.261 0.000 2.083 117 R HA -0.229 4.110 4.340 -0.001 0.000 0.237 117 R C 2.349 178.582 176.300 -0.112 0.000 1.137 117 R CA 1.914 57.893 56.100 -0.201 0.000 0.951 117 R CB -0.509 29.607 30.300 -0.306 0.000 0.851 117 R HN 0.425 nan 8.270 nan 0.000 0.434 118 K N 0.861 121.198 120.400 -0.105 0.000 2.113 118 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 118 K C 2.027 178.595 176.600 -0.053 0.000 1.047 118 K CA 2.003 58.253 56.287 -0.061 0.000 0.928 118 K CB -0.107 32.360 32.500 -0.055 0.000 0.716 118 K HN 0.196 nan 8.250 nan 0.000 0.446 119 S N -0.167 115.494 115.700 -0.066 0.000 2.461 119 S HA -0.007 4.462 4.470 -0.001 0.000 0.228 119 S C 1.684 176.259 174.600 -0.041 0.000 1.005 119 S CA 0.189 58.359 58.200 -0.051 0.000 0.942 119 S CB -0.052 63.113 63.200 -0.057 0.000 0.776 119 S HN 0.367 nan 8.310 nan 0.000 0.514 120 R N 0.483 120.956 120.500 -0.045 0.000 2.310 120 R HA 0.286 4.625 4.340 -0.001 0.000 0.202 120 R C 1.382 177.670 176.300 -0.020 0.000 0.933 120 R CA 0.468 56.550 56.100 -0.030 0.000 1.054 120 R CB -0.111 30.171 30.300 -0.030 0.000 0.985 120 R HN 0.586 nan 8.270 nan 0.000 0.489 121 G N 0.829 109.617 108.800 -0.021 0.000 2.136 121 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 121 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 121 G C 0.040 174.939 174.900 -0.001 0.000 0.989 121 G CA -0.114 44.980 45.100 -0.010 0.000 0.682 121 G HN 0.147 nan 8.290 nan 0.000 0.522 122 L N -0.620 120.601 121.223 -0.004 0.000 2.448 122 L HA 0.611 4.950 4.340 -0.001 0.000 0.258 122 L C 0.880 177.764 176.870 0.024 0.000 1.104 122 L CA -0.395 54.453 54.840 0.014 0.000 0.800 122 L CB 0.469 42.536 42.059 0.014 0.000 1.241 122 L HN 0.102 nan 8.230 nan 0.000 0.472 123 D N -0.740 119.692 120.400 0.053 0.000 2.870 123 D HA -0.178 4.461 4.640 -0.001 0.000 0.228 123 D C 0.878 177.206 176.300 0.046 0.000 1.147 123 D CA 0.887 54.929 54.000 0.069 0.000 0.757 123 D CB -0.860 39.992 40.800 0.085 0.000 1.091 123 D HN 0.602 nan 8.370 nan 0.000 0.429 124 K N 0.022 120.443 120.400 0.035 0.000 2.155 124 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 124 K C 1.887 178.504 176.600 0.028 0.000 1.052 124 K CA 1.150 57.453 56.287 0.025 0.000 0.948 124 K CB 0.126 32.638 32.500 0.019 0.000 0.728 124 K HN 0.307 nan 8.250 nan 0.000 0.448 125 E N 0.129 120.350 120.200 0.034 0.000 2.250 125 E HA -0.020 4.330 4.350 -0.001 0.000 0.192 125 E C 0.174 176.794 176.600 0.035 0.000 0.986 125 E CA 0.338 56.757 56.400 0.032 0.000 0.849 125 E CB 0.316 30.035 29.700 0.033 0.000 0.797 125 E HN 0.201 nan 8.360 nan 0.000 0.482 126 R N -0.074 120.453 120.500 0.046 0.000 2.690 126 R HA 0.385 4.724 4.340 -0.001 0.000 0.269 126 R C -3.279 173.062 176.300 0.068 0.000 1.037 126 R CA -1.929 54.200 56.100 0.048 0.000 0.877 126 R CB 0.223 30.550 30.300 0.045 0.000 1.255 126 R HN -0.266 nan 8.270 nan 0.000 0.467 127 P HA 0.018 nan 4.420 nan 0.000 0.272 127 P C -0.904 176.481 177.300 0.142 0.000 1.223 127 P CA -0.325 62.834 63.100 0.099 0.000 0.784 127 P CB 0.306 32.049 31.700 0.071 0.000 0.923 128 W N 3.229 124.528 121.300 -0.003 0.000 2.231 128 W HA 0.132 4.792 4.660 -0.000 0.000 0.341 128 W C -0.265 176.269 176.519 0.025 0.000 1.298 128 W CA 0.598 57.943 57.345 -0.000 0.000 1.266 128 W CB -0.128 29.302 29.460 -0.050 0.000 1.172 128 W HN 0.253 nan 8.180 nan 0.000 0.568 129 N N 7.264 125.586 118.700 -0.629 0.000 2.594 129 N HA 0.040 4.779 4.740 -0.001 0.000 0.280 129 N C 0.473 175.553 175.510 -0.717 0.000 1.156 129 N CA -0.453 52.254 53.050 -0.572 0.000 0.831 129 N CB 0.491 38.901 38.487 -0.128 0.000 1.379 129 N HN 0.738 nan 8.380 nan 0.000 0.536 130 I N 2.438 122.273 120.570 -1.226 0.000 2.185 130 I HA -0.242 3.927 4.170 -0.001 0.000 0.246 130 I C 0.896 176.689 176.117 -0.540 0.000 1.088 130 I CA 1.660 62.355 61.300 -1.009 0.000 1.347 130 I CB 0.201 37.427 38.000 -1.289 0.000 1.041 130 I HN 0.562 nan 8.210 nan 0.000 0.415 131 W N 0.472 121.693 121.300 -0.132 0.000 2.421 131 W HA -0.138 4.522 4.660 0.000 0.000 0.270 131 W C 2.680 179.344 176.519 0.241 0.000 1.233 131 W CA 0.954 58.424 57.345 0.208 0.000 1.226 131 W CB -0.400 29.093 29.460 0.055 0.000 1.121 131 W HN 0.125 nan 8.180 nan 0.000 0.579 132 R N 0.004 120.678 120.500 0.291 0.000 2.121 132 R HA -0.035 4.304 4.340 -0.001 0.000 0.206 132 R C 1.292 177.734 176.300 0.236 0.000 1.094 132 R CA 1.257 57.501 56.100 0.241 0.000 1.055 132 R CB -0.188 30.202 30.300 0.149 0.000 0.964 132 R HN -0.020 nan 8.270 nan 0.000 0.473 133 D N -0.172 120.344 120.400 0.193 0.000 2.327 133 D HA 0.138 4.777 4.640 -0.001 0.000 0.205 133 D C 1.016 177.520 176.300 0.340 0.000 0.989 133 D CA 1.019 55.178 54.000 0.265 0.000 0.873 133 D CB 0.426 41.440 40.800 0.357 0.000 0.955 133 D HN 0.456 nan 8.370 nan 0.000 0.515 134 G N 0.375 109.402 108.800 0.378 0.000 2.601 134 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.252 134 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.252 134 G C -0.271 174.873 174.900 0.406 0.000 1.294 134 G CA 0.032 45.407 45.100 0.458 0.000 0.912 134 G HN 0.399 nan 8.290 nan 0.000 0.574 135 C N -0.006 119.452 119.300 0.265 0.000 2.441 135 C HA 0.610 5.069 4.460 -0.001 0.000 0.318 135 C C 0.345 175.209 174.990 -0.209 0.000 1.222 135 C CA -0.723 58.273 59.018 -0.037 0.000 1.474 135 C CB 1.015 28.676 27.740 -0.130 0.000 2.125 135 C HN 0.778 nan 8.230 nan 0.000 0.479 136 E N 2.445 122.416 120.200 -0.381 0.000 2.608 136 E HA -0.044 4.305 4.350 -0.001 0.000 0.259 136 E C 0.372 176.805 176.600 -0.279 0.000 0.951 136 E CA 0.734 56.982 56.400 -0.254 0.000 0.945 136 E CB 0.159 29.731 29.700 -0.214 0.000 0.916 136 E HN 0.656 nan 8.360 nan 0.000 0.477 137 N N 0.930 119.551 118.700 -0.131 0.000 2.778 137 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 137 N C -0.013 175.453 175.510 -0.073 0.000 1.069 137 N CA 1.285 54.280 53.050 -0.092 0.000 0.831 137 N CB -1.185 37.246 38.487 -0.093 0.000 1.142 137 N HN 0.627 nan 8.380 nan 0.000 0.573 138 G N -0.609 108.153 108.800 -0.063 0.000 3.212 138 G HA2 0.550 4.509 3.960 -0.001 0.000 0.188 138 G HA3 0.550 4.509 3.960 -0.001 0.000 0.188 138 G C -0.783 174.159 174.900 0.069 0.000 1.254 138 G CA -0.484 44.623 45.100 0.012 0.000 0.957 138 G HN 0.131 nan 8.290 nan 0.000 0.596 139 E N 0.575 120.869 120.200 0.157 0.000 2.313 139 E HA 0.380 4.729 4.350 -0.001 0.000 0.276 139 E C 0.490 177.258 176.600 0.281 0.000 1.031 139 E CA -0.232 56.228 56.400 0.100 0.000 0.857 139 E CB 1.164 30.770 29.700 -0.156 0.000 1.040 139 E HN 0.559 nan 8.360 nan 0.000 0.408 140 T N -0.339 114.296 114.554 0.135 0.000 2.766 140 T HA -0.016 4.333 4.350 -0.001 0.000 0.295 140 T C 1.283 176.064 174.700 0.136 0.000 1.024 140 T CA -0.330 61.885 62.100 0.193 0.000 1.018 140 T CB 1.320 70.240 68.868 0.088 0.000 1.002 140 T HN 0.423 nan 8.240 nan 0.000 0.532 141 T N -0.069 114.646 114.554 0.268 0.000 2.821 141 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 141 T C 1.992 176.696 174.700 0.007 0.000 1.046 141 T CA 1.565 63.802 62.100 0.228 0.000 1.139 141 T CB -0.570 68.622 68.868 0.541 0.000 0.871 141 T HN 0.667 nan 8.240 nan 0.000 0.454 142 Q N 1.059 120.795 119.800 -0.106 0.000 2.045 142 Q HA -0.135 4.205 4.340 -0.001 0.000 0.206 142 Q C 2.475 178.426 176.000 -0.082 0.000 0.991 142 Q CA 1.981 57.697 55.803 -0.145 0.000 0.851 142 Q CB -0.361 28.290 28.738 -0.145 0.000 0.911 142 Q HN 0.632 nan 8.270 nan 0.000 0.418 143 Q N -0.241 119.465 119.800 -0.158 0.000 2.061 143 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 143 Q C 2.177 177.979 176.000 -0.330 0.000 0.984 143 Q CA 1.438 57.109 55.803 -0.220 0.000 0.846 143 Q CB -0.268 28.362 28.738 -0.180 0.000 0.902 143 Q HN 0.462 nan 8.270 nan 0.000 0.421 144 I N 0.184 120.433 120.570 -0.535 0.000 2.252 144 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 144 I C 2.061 177.814 176.117 -0.607 0.000 1.102 144 I CA 1.423 62.285 61.300 -0.730 0.000 1.385 144 I CB -0.400 36.808 38.000 -1.320 0.000 1.064 144 I HN 0.220 nan 8.210 nan 0.000 0.414 145 G N 1.107 109.616 108.800 -0.484 0.000 2.476 145 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.218 145 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.218 145 G C 1.605 176.562 174.900 0.095 0.000 1.164 145 G CA 1.221 46.305 45.100 -0.027 0.000 0.768 145 G HN 0.454 nan 8.290 nan 0.000 0.560 146 L N 1.535 122.730 121.223 -0.047 0.000 1.989 146 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 146 L C 3.112 179.860 176.870 -0.205 0.000 1.071 146 L CA 2.760 57.374 54.840 -0.377 0.000 0.749 146 L CB -0.532 41.080 42.059 -0.746 0.000 0.890 146 L HN 0.449 nan 8.230 nan 0.000 0.431 147 R N -0.506 119.885 120.500 -0.181 0.000 2.115 147 R HA -0.120 4.219 4.340 -0.001 0.000 0.230 147 R C 2.138 178.415 176.300 -0.039 0.000 1.111 147 R CA 1.833 57.872 56.100 -0.101 0.000 0.976 147 R CB -1.025 29.218 30.300 -0.095 0.000 0.870 147 R HN 0.439 nan 8.270 nan 0.000 0.445 148 L N 1.114 122.311 121.223 -0.044 0.000 2.109 148 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 148 L C 2.417 179.295 176.870 0.013 0.000 1.086 148 L CA 1.076 55.955 54.840 0.065 0.000 0.760 148 L CB -0.375 41.752 42.059 0.114 0.000 0.910 148 L HN 0.207 nan 8.230 nan 0.000 0.437 149 S N -0.132 115.565 115.700 -0.005 0.000 2.370 149 S HA -0.167 4.303 4.470 -0.001 0.000 0.226 149 S C 2.076 176.634 174.600 -0.071 0.000 1.033 149 S CA 1.241 59.425 58.200 -0.026 0.000 1.011 149 S CB -0.213 63.031 63.200 0.073 0.000 0.852 149 S HN 0.379 nan 8.310 nan 0.000 0.457 150 R N 1.103 121.563 120.500 -0.067 0.000 2.081 150 R HA 0.005 4.345 4.340 -0.001 0.000 0.235 150 R C 2.606 178.840 176.300 -0.111 0.000 1.131 150 R CA 1.272 57.309 56.100 -0.104 0.000 0.960 150 R CB -0.508 29.756 30.300 -0.060 0.000 0.856 150 R HN 0.410 nan 8.270 nan 0.000 0.436 151 A N 1.220 124.010 122.820 -0.050 0.000 1.930 151 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 151 A C 2.149 179.674 177.584 -0.098 0.000 1.175 151 A CA 1.086 53.076 52.037 -0.079 0.000 0.627 151 A CB -0.421 18.611 19.000 0.053 0.000 0.815 151 A HN 0.173 nan 8.150 nan 0.000 0.443 152 I N -0.310 120.220 120.570 -0.066 0.000 2.179 152 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 152 I C 2.969 178.972 176.117 -0.190 0.000 1.088 152 I CA 1.059 62.276 61.300 -0.138 0.000 1.357 152 I CB -0.270 37.527 38.000 -0.337 0.000 1.051 152 I HN 0.369 nan 8.210 nan 0.000 0.409 153 A N 0.634 123.337 122.820 -0.196 0.000 1.933 153 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 153 A C 2.366 179.829 177.584 -0.201 0.000 1.175 153 A CA 1.494 53.413 52.037 -0.196 0.000 0.628 153 A CB -0.535 18.353 19.000 -0.187 0.000 0.814 153 A HN 0.335 nan 8.150 nan 0.000 0.444 154 R N -0.896 119.466 120.500 -0.230 0.000 2.090 154 R HA 0.050 4.389 4.340 -0.001 0.000 0.228 154 R C 1.941 178.068 176.300 -0.289 0.000 1.110 154 R CA 1.392 57.337 56.100 -0.259 0.000 0.973 154 R CB -0.364 29.747 30.300 -0.315 0.000 0.869 154 R HN 0.562 nan 8.270 nan 0.000 0.440 155 I N 0.762 121.150 120.570 -0.304 0.000 2.233 155 I HA -0.244 3.925 4.170 -0.001 0.000 0.243 155 I C 2.309 178.286 176.117 -0.233 0.000 1.093 155 I CA 1.307 62.426 61.300 -0.300 0.000 1.380 155 I CB -0.134 37.778 38.000 -0.148 0.000 1.067 155 I HN 0.165 nan 8.210 nan 0.000 0.413 156 Q N 0.228 119.969 119.800 -0.097 0.000 2.167 156 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 156 Q C 2.029 178.001 176.000 -0.047 0.000 0.970 156 Q CA 1.294 57.106 55.803 0.015 0.000 0.855 156 Q CB -0.309 28.379 28.738 -0.083 0.000 0.911 156 Q HN 0.517 nan 8.270 nan 0.000 0.438 157 N N 0.808 119.436 118.700 -0.120 0.000 2.142 157 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 157 N C 1.772 177.189 175.510 -0.155 0.000 1.023 157 N CA 0.778 53.756 53.050 -0.120 0.000 0.852 157 N CB 0.051 38.463 38.487 -0.124 0.000 0.998 157 N HN 0.217 nan 8.380 nan 0.000 0.424 158 L N 0.074 121.158 121.223 -0.231 0.000 2.083 158 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 158 L C 2.304 178.938 176.870 -0.393 0.000 1.083 158 L CA 1.106 55.711 54.840 -0.392 0.000 0.752 158 L CB -0.594 41.205 42.059 -0.432 0.000 0.899 158 L HN 0.306 nan 8.230 nan 0.000 0.433 159 H N -1.002 117.993 119.070 -0.125 0.000 2.321 159 H HA -0.176 4.379 4.556 -0.001 0.000 0.300 159 H C 2.503 177.797 175.328 -0.056 0.000 1.087 159 H CA 1.247 57.304 56.048 0.014 0.000 1.319 159 H CB 0.149 29.994 29.762 0.138 0.000 1.379 159 H HN 0.163 nan 8.280 nan 0.000 0.501 160 R N 1.391 121.905 120.500 0.023 0.000 2.081 160 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 160 R C 2.331 178.622 176.300 -0.015 0.000 1.131 160 R CA 1.507 57.588 56.100 -0.033 0.000 0.960 160 R CB -0.051 30.212 30.300 -0.063 0.000 0.856 160 R HN 0.210 nan 8.270 nan 0.000 0.436 161 K N -0.297 120.068 120.400 -0.058 0.000 2.032 161 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 161 K C 1.766 178.409 176.600 0.072 0.000 1.048 161 K CA 2.046 58.313 56.287 -0.032 0.000 0.927 161 K CB -0.229 32.215 32.500 -0.093 0.000 0.712 161 K HN 0.472 nan 8.250 nan 0.000 0.441 162 H N -0.174 118.961 119.070 0.109 0.000 2.293 162 H HA -0.140 4.415 4.556 -0.001 0.000 0.300 162 H C 2.489 177.870 175.328 0.088 0.000 1.082 162 H CA 1.521 57.642 56.048 0.121 0.000 1.308 162 H CB -0.036 29.834 29.762 0.180 0.000 1.375 162 H HN 0.380 nan 8.280 nan 0.000 0.495 163 Q N 1.125 121.047 119.800 0.204 0.000 2.112 163 Q HA -0.207 4.132 4.340 -0.001 0.000 0.206 163 Q C 2.353 178.400 176.000 0.077 0.000 0.987 163 Q CA 2.123 57.992 55.803 0.110 0.000 0.858 163 Q CB -0.084 28.687 28.738 0.055 0.000 0.905 163 Q HN 0.457 nan 8.270 nan 0.000 0.420 164 S N -1.058 114.683 115.700 0.069 0.000 2.522 164 S HA -0.051 4.418 4.470 -0.001 0.000 0.227 164 S C 1.098 175.735 174.600 0.061 0.000 0.986 164 S CA 0.765 58.995 58.200 0.049 0.000 0.929 164 S CB 0.061 63.280 63.200 0.031 0.000 0.769 164 S HN 0.447 nan 8.310 nan 0.000 0.529 165 E N 0.620 120.876 120.200 0.094 0.000 2.489 165 E HA 0.280 4.629 4.350 -0.001 0.000 0.193 165 E C 1.150 177.792 176.600 0.071 0.000 1.057 165 E CA 0.207 56.660 56.400 0.089 0.000 0.866 165 E CB -0.126 29.650 29.700 0.127 0.000 0.916 165 E HN 0.692 nan 8.360 nan 0.000 0.500 166 G N 1.982 110.823 108.800 0.067 0.000 2.143 166 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.248 166 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.248 166 G C -0.044 174.888 174.900 0.053 0.000 0.991 166 G CA 0.196 45.326 45.100 0.049 0.000 0.689 166 G HN 0.177 nan 8.290 nan 0.000 0.522 167 R N 0.027 120.571 120.500 0.073 0.000 2.668 167 R HA 0.777 5.116 4.340 -0.001 0.000 0.279 167 R C 0.710 177.057 176.300 0.079 0.000 0.976 167 R CA -0.176 55.956 56.100 0.054 0.000 0.978 167 R CB 1.196 31.502 30.300 0.010 0.000 1.133 167 R HN 0.587 nan 8.270 nan 0.000 0.484 168 A N 1.088 123.947 122.820 0.064 0.000 2.466 168 A HA 0.268 4.587 4.320 -0.001 0.000 0.238 168 A C -0.045 177.602 177.584 0.105 0.000 1.074 168 A CA 0.209 52.297 52.037 0.085 0.000 0.774 168 A CB 0.430 19.471 19.000 0.070 0.000 1.015 168 A HN 0.501 nan 8.150 nan 0.000 0.498 169 S N 1.113 116.916 115.700 0.172 0.000 2.571 169 S HA 0.375 4.844 4.470 -0.001 0.000 0.238 169 S C -1.628 173.163 174.600 0.318 0.000 1.153 169 S CA -0.765 57.610 58.200 0.291 0.000 1.141 169 S CB 0.225 63.784 63.200 0.599 0.000 1.133 169 S HN 0.653 nan 8.310 nan 0.000 0.464 170 D N 3.617 124.175 120.400 0.264 0.000 2.249 170 D HA 0.444 5.083 4.640 -0.001 0.000 0.246 170 D C -0.224 176.285 176.300 0.348 0.000 1.114 170 D CA 0.097 54.261 54.000 0.273 0.000 0.854 170 D CB 1.062 41.971 40.800 0.182 0.000 1.132 170 D HN 0.523 nan 8.370 nan 0.000 0.461 171 I N 2.677 123.491 120.570 0.406 0.000 2.436 171 I HA 0.276 4.445 4.170 -0.001 0.000 0.289 171 I C 0.055 176.344 176.117 0.286 0.000 1.010 171 I CA -0.587 60.949 61.300 0.393 0.000 1.098 171 I CB 1.381 39.604 38.000 0.371 0.000 1.266 171 I HN 0.092 nan 8.210 nan 0.000 0.434 172 M N 5.966 125.748 119.600 0.303 0.000 2.318 172 M HA 0.516 4.995 4.480 -0.001 0.000 0.347 172 M C -0.900 175.548 176.300 0.245 0.000 1.175 172 M CA -0.831 54.598 55.300 0.215 0.000 1.075 172 M CB 2.188 34.984 32.600 0.327 0.000 1.614 172 M HN 0.207 nan 8.290 nan 0.000 0.456 173 V N 3.630 123.548 119.914 0.006 0.000 2.409 173 V HA 0.401 4.520 4.120 -0.001 0.000 0.290 173 V C -1.161 174.872 176.094 -0.102 0.000 1.017 173 V CA -0.536 61.762 62.300 -0.003 0.000 0.841 173 V CB 1.071 32.700 31.823 -0.324 0.000 1.003 173 V HN 0.567 nan 8.190 nan 0.000 0.426 174 F N 3.969 123.885 119.950 -0.056 0.000 2.391 174 F HA 0.822 5.349 4.527 -0.001 0.000 0.359 174 F C 0.614 176.318 175.800 -0.160 0.000 1.122 174 F CA 0.070 58.014 58.000 -0.093 0.000 1.120 174 F CB 1.532 40.502 39.000 -0.051 0.000 1.142 174 F HN 0.630 nan 8.300 nan 0.000 0.483 175 A N 2.727 125.474 122.820 -0.122 0.000 4.258 175 A HA 0.669 4.988 4.320 -0.001 0.000 0.158 175 A C -0.863 176.394 177.584 -0.546 0.000 0.780 175 A CA -0.409 51.428 52.037 -0.333 0.000 1.200 175 A CB 1.121 20.062 19.000 -0.099 0.000 2.104 175 A HN 0.613 nan 8.150 nan 0.000 0.922 176 H N -1.850 117.293 119.070 0.120 0.000 2.908 176 H HA 0.470 5.025 4.556 -0.002 0.000 0.350 176 H C 1.211 176.647 175.328 0.180 0.000 1.217 176 H CA -0.122 56.022 56.048 0.160 0.000 1.168 176 H CB 1.361 31.240 29.762 0.195 0.000 1.891 176 H HN 0.766 nan 8.280 nan 0.000 0.566 177 G N -0.412 108.579 108.800 0.319 0.000 2.402 177 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 177 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 177 G C 1.019 176.068 174.900 0.249 0.000 1.162 177 G CA 0.851 46.073 45.100 0.203 0.000 0.777 177 G HN 0.581 nan 8.290 nan 0.000 0.539 178 H N 0.398 119.691 119.070 0.372 0.000 2.294 178 H HA 0.261 4.816 4.556 -0.002 0.000 0.306 178 H C 2.951 178.615 175.328 0.561 0.000 1.065 178 H CA 1.189 57.515 56.048 0.463 0.000 1.343 178 H CB -0.145 29.860 29.762 0.406 0.000 1.396 178 H HN 0.341 nan 8.280 nan 0.000 0.506 179 A N 0.907 124.068 122.820 0.568 0.000 1.915 179 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 179 A C 2.288 180.156 177.584 0.472 0.000 1.198 179 A CA 1.961 54.256 52.037 0.431 0.000 0.647 179 A CB -1.006 18.183 19.000 0.315 0.000 0.825 179 A HN 0.363 nan 8.150 nan 0.000 0.456 180 L N -1.901 119.547 121.223 0.375 0.000 2.131 180 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 180 L C 2.872 179.998 176.870 0.427 0.000 1.087 180 L CA 1.028 56.041 54.840 0.289 0.000 0.767 180 L CB -0.409 41.706 42.059 0.092 0.000 0.917 180 L HN 0.367 nan 8.230 nan 0.000 0.441 181 R N -1.178 119.623 120.500 0.501 0.000 2.075 181 R HA -0.198 4.141 4.340 -0.001 0.000 0.232 181 R C 2.269 178.968 176.300 0.666 0.000 1.126 181 R CA 1.470 57.935 56.100 0.610 0.000 0.963 181 R CB -0.421 30.247 30.300 0.613 0.000 0.858 181 R HN 0.204 nan 8.270 nan 0.000 0.435 182 Y N 0.548 121.230 120.300 0.637 0.000 2.114 182 Y HA -0.268 4.282 4.550 -0.001 0.000 0.284 182 Y C 2.042 178.200 175.900 0.431 0.000 1.143 182 Y CA 1.355 59.798 58.100 0.571 0.000 1.135 182 Y CB -0.603 38.224 38.460 0.612 0.000 0.980 182 Y HN -0.042 nan 8.280 nan 0.000 0.499 183 F N 0.164 120.435 119.950 0.536 0.000 2.091 183 F HA -0.290 4.236 4.527 -0.001 0.000 0.299 183 F C 2.355 178.382 175.800 0.379 0.000 1.103 183 F CA 2.072 60.303 58.000 0.384 0.000 1.228 183 F CB -0.820 38.338 39.000 0.264 0.000 0.984 183 F HN 0.064 nan 8.300 nan 0.000 0.477 184 A N 0.175 123.376 122.820 0.634 0.000 1.902 184 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 184 A C 2.411 180.349 177.584 0.590 0.000 1.181 184 A CA 1.826 54.164 52.037 0.501 0.000 0.623 184 A CB -1.601 17.565 19.000 0.275 0.000 0.818 184 A HN 0.532 nan 8.150 nan 0.000 0.443 185 A N 0.819 123.975 122.820 0.559 0.000 1.865 185 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 185 A C 2.176 179.689 177.584 -0.118 0.000 1.191 185 A CA 1.848 53.993 52.037 0.180 0.000 0.623 185 A CB -0.861 18.048 19.000 -0.151 0.000 0.826 185 A HN 0.991 nan 8.150 nan 0.000 0.444 186 I N -4.761 115.818 120.570 0.015 0.000 2.439 186 I HA -0.144 4.025 4.170 -0.001 0.000 0.251 186 I C 2.379 178.472 176.117 -0.040 0.000 1.139 186 I CA 0.984 62.252 61.300 -0.053 0.000 1.438 186 I CB -0.615 37.411 38.000 0.044 0.000 1.085 186 I HN 0.599 nan 8.210 nan 0.000 0.427 187 W N 4.106 125.327 121.300 -0.132 0.000 2.290 187 W HA -0.313 4.346 4.660 -0.002 0.000 0.323 187 W C 1.971 178.495 176.519 0.008 0.000 1.260 187 W CA 2.699 59.982 57.345 -0.103 0.000 1.266 187 W CB -0.557 28.875 29.460 -0.047 0.000 1.149 187 W HN 0.454 nan 8.180 nan 0.000 0.482 188 F N -0.344 119.753 119.950 0.246 0.000 2.641 188 F HA 0.574 5.099 4.527 -0.003 0.000 0.302 188 F C 1.198 177.028 175.800 0.049 0.000 1.098 188 F CA 0.591 58.685 58.000 0.157 0.000 1.318 188 F CB -0.296 38.825 39.000 0.202 0.000 1.035 188 F HN 0.016 nan 8.300 nan 0.000 0.551 189 G N 0.939 109.549 108.800 -0.317 0.000 2.175 189 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.182 189 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.182 189 G C 0.041 174.734 174.900 -0.345 0.000 1.003 189 G CA -0.108 44.835 45.100 -0.262 0.000 0.666 189 G HN 0.356 nan 8.290 nan 0.000 0.506 190 L N 0.413 121.321 121.223 -0.525 0.000 2.474 190 L HA 0.463 4.802 4.340 -0.001 0.000 0.259 190 L C 1.774 178.463 176.870 -0.301 0.000 1.232 190 L CA 1.234 55.819 54.840 -0.425 0.000 0.821 190 L CB 0.031 41.781 42.059 -0.514 0.000 1.108 190 L HN 1.235 nan 8.230 nan 0.000 0.495 191 G N 0.235 108.871 108.800 -0.273 0.000 2.593 191 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.237 191 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.237 191 G C -0.657 174.084 174.900 -0.265 0.000 1.312 191 G CA -0.221 44.724 45.100 -0.258 0.000 0.896 191 G HN 1.045 nan 8.290 nan 0.000 0.574 192 V N -3.155 116.539 119.914 -0.366 0.000 2.914 192 V HA 0.863 4.982 4.120 -0.001 0.000 0.314 192 V C -0.070 175.802 176.094 -0.370 0.000 1.084 192 V CA -0.342 61.751 62.300 -0.346 0.000 0.963 192 V CB 1.829 33.448 31.823 -0.339 0.000 1.025 192 V HN 1.209 nan 8.190 nan 0.000 0.432 193 Q N 2.110 121.754 119.800 -0.261 0.000 2.267 193 Q HA 0.598 4.937 4.340 -0.001 0.000 0.255 193 Q C -0.660 175.194 176.000 -0.243 0.000 0.923 193 Q CA -0.119 55.541 55.803 -0.238 0.000 0.925 193 Q CB 1.238 29.883 28.738 -0.156 0.000 1.195 193 Q HN 0.809 nan 8.270 nan 0.000 0.417 194 K N 2.686 122.888 120.400 -0.330 0.000 2.471 194 K HA 0.369 4.688 4.320 -0.001 0.000 0.252 194 K C -1.631 174.865 176.600 -0.172 0.000 0.938 194 K CA -0.868 55.243 56.287 -0.293 0.000 0.796 194 K CB 1.284 33.514 32.500 -0.451 0.000 1.161 194 K HN 0.338 nan 8.250 nan 0.000 0.425 195 K N 2.747 123.125 120.400 -0.036 0.000 2.382 195 K HA 0.167 4.486 4.320 -0.001 0.000 0.275 195 K C -0.935 175.748 176.600 0.137 0.000 1.009 195 K CA -0.096 56.214 56.287 0.039 0.000 0.970 195 K CB 0.231 32.746 32.500 0.025 0.000 0.934 195 K HN 0.683 nan 8.250 nan 0.000 0.479 196 C N 4.997 124.399 119.300 0.169 0.000 2.555 196 C HA 0.178 4.637 4.460 -0.001 0.000 0.385 196 C C 1.160 176.209 174.990 0.100 0.000 1.296 196 C CA -0.184 58.939 59.018 0.175 0.000 1.757 196 C CB -1.076 26.739 27.740 0.125 0.000 2.445 196 C HN 0.921 nan 8.230 nan 0.000 0.571 197 E N 0.042 120.299 120.200 0.095 0.000 2.684 197 E HA 0.015 4.364 4.350 -0.001 0.000 0.204 197 E C 0.982 177.609 176.600 0.045 0.000 0.900 197 E CA 0.091 56.527 56.400 0.061 0.000 1.481 197 E CB 0.147 29.882 29.700 0.057 0.000 1.468 197 E HN 0.766 nan 8.360 nan 0.000 0.778 198 T N -0.840 113.743 114.554 0.047 0.000 2.766 198 T HA 0.126 4.475 4.350 -0.001 0.000 0.295 198 T C 1.330 176.038 174.700 0.013 0.000 1.024 198 T CA -0.368 61.749 62.100 0.028 0.000 1.018 198 T CB 1.012 69.896 68.868 0.027 0.000 1.002 198 T HN 0.082 nan 8.240 nan 0.000 0.532 199 I N 0.589 121.162 120.570 0.005 0.000 2.127 199 I HA -0.160 4.009 4.170 -0.001 0.000 0.241 199 I C 2.885 178.994 176.117 -0.013 0.000 1.075 199 I CA 1.719 63.018 61.300 -0.002 0.000 1.334 199 I CB -0.259 37.739 38.000 -0.004 0.000 1.040 199 I HN 0.851 nan 8.210 nan 0.000 0.405 200 E N 0.221 120.408 120.200 -0.022 0.000 2.086 200 E HA -0.316 4.033 4.350 -0.001 0.000 0.200 200 E C 2.007 178.566 176.600 -0.067 0.000 1.012 200 E CA 1.963 58.336 56.400 -0.045 0.000 0.812 200 E CB -0.178 29.490 29.700 -0.053 0.000 0.743 200 E HN 0.619 nan 8.360 nan 0.000 0.453 201 E N -0.205 119.956 120.200 -0.064 0.000 2.268 201 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 201 E C 1.914 178.485 176.600 -0.048 0.000 0.995 201 E CA 0.562 56.903 56.400 -0.099 0.000 0.836 201 E CB 0.108 29.797 29.700 -0.018 0.000 0.763 201 E HN 0.314 nan 8.360 nan 0.000 0.491 202 I N 0.945 121.508 120.570 -0.011 0.000 2.927 202 I HA -0.088 4.081 4.170 -0.001 0.000 0.268 202 I C 1.045 177.180 176.117 0.030 0.000 1.153 202 I CA -0.079 61.231 61.300 0.017 0.000 1.459 202 I CB 0.309 38.322 38.000 0.022 0.000 1.149 202 I HN 0.052 nan 8.210 nan 0.000 0.443 203 Q N 2.600 122.406 119.800 0.011 0.000 2.395 203 Q HA 0.046 4.386 4.340 -0.001 0.000 0.271 203 Q C -0.694 175.325 176.000 0.033 0.000 1.026 203 Q CA -0.188 55.620 55.803 0.008 0.000 0.900 203 Q CB -0.070 28.659 28.738 -0.015 0.000 1.266 203 Q HN 0.235 nan 8.270 nan 0.000 0.430 204 N N 2.449 121.139 118.700 -0.016 0.000 2.452 204 N HA 0.007 4.746 4.740 -0.001 0.000 0.266 204 N C 0.072 175.509 175.510 -0.121 0.000 1.175 204 N CA -0.142 52.831 53.050 -0.129 0.000 0.945 204 N CB 1.553 39.816 38.487 -0.372 0.000 1.063 204 N HN 0.473 nan 8.380 nan 0.000 0.472 205 V N 2.264 122.148 119.914 -0.050 0.000 3.052 205 V HA -0.071 4.048 4.120 -0.001 0.000 0.254 205 V C 0.427 176.475 176.094 -0.077 0.000 1.100 205 V CA 0.520 62.798 62.300 -0.037 0.000 1.112 205 V CB -0.655 31.175 31.823 0.011 0.000 0.738 205 V HN 0.796 nan 8.190 nan 0.000 0.469 206 K N 0.591 120.905 120.400 -0.143 0.000 3.898 206 K HA -0.153 4.166 4.320 -0.001 0.000 0.282 206 K C 0.840 177.383 176.600 -0.095 0.000 1.014 206 K CA 0.833 57.002 56.287 -0.197 0.000 0.848 206 K CB -2.255 30.132 32.500 -0.188 0.000 1.469 206 K HN 0.698 nan 8.250 nan 0.000 0.446 207 S N -0.923 114.783 115.700 0.010 0.000 2.524 207 S HA 0.119 4.588 4.470 -0.001 0.000 0.215 207 S C 0.342 175.074 174.600 0.220 0.000 0.986 207 S CA 0.212 58.487 58.200 0.125 0.000 0.911 207 S CB -0.228 63.087 63.200 0.190 0.000 0.805 207 S HN 0.531 nan 8.310 nan 0.000 0.501 208 Y N -0.812 119.547 120.300 0.099 0.000 2.615 208 Y HA 0.801 5.350 4.550 -0.001 0.000 0.341 208 Y C -1.707 174.243 175.900 0.084 0.000 1.089 208 Y CA -1.559 56.608 58.100 0.113 0.000 1.049 208 Y CB 0.878 39.448 38.460 0.183 0.000 1.296 208 Y HN -0.035 nan 8.280 nan 0.000 0.470 209 D N 1.553 122.030 120.400 0.129 0.000 2.389 209 D HA 0.278 4.917 4.640 -0.001 0.000 0.256 209 D C -2.032 174.361 176.300 0.155 0.000 1.239 209 D CA 0.029 54.038 54.000 0.014 0.000 0.925 209 D CB 0.673 41.471 40.800 -0.004 0.000 1.145 209 D HN 0.728 nan 8.370 nan 0.000 0.542 210 D N 3.304 123.853 120.400 0.248 0.000 2.300 210 D HA 0.065 4.704 4.640 -0.001 0.000 0.218 210 D C -0.117 176.354 176.300 0.284 0.000 1.326 210 D CA -0.302 53.853 54.000 0.258 0.000 0.942 210 D CB 1.225 42.187 40.800 0.270 0.000 1.495 210 D HN 0.116 nan 8.370 nan 0.000 0.545 211 D N 1.118 121.623 120.400 0.174 0.000 2.309 211 D HA -0.119 4.520 4.640 -0.001 0.000 0.212 211 D C 1.963 178.372 176.300 0.182 0.000 0.968 211 D CA 1.392 55.485 54.000 0.155 0.000 0.882 211 D CB 0.069 40.925 40.800 0.094 0.000 0.918 211 D HN 0.579 nan 8.370 nan 0.000 0.503 212 T N -2.057 112.622 114.554 0.207 0.000 3.118 212 T HA 0.020 4.369 4.350 -0.001 0.000 0.260 212 T C 0.860 175.705 174.700 0.242 0.000 1.139 212 T CA 0.002 62.243 62.100 0.235 0.000 1.085 212 T CB -0.056 68.983 68.868 0.284 0.000 0.934 212 T HN -0.159 nan 8.240 nan 0.000 0.518 213 V N 3.805 123.864 119.914 0.241 0.000 2.288 213 V HA 0.356 4.476 4.120 -0.001 0.000 0.266 213 V C -2.386 173.842 176.094 0.224 0.000 1.048 213 V CA -2.235 60.151 62.300 0.144 0.000 0.842 213 V CB 0.580 32.442 31.823 0.065 0.000 1.064 213 V HN 0.253 nan 8.190 nan 0.000 0.472 214 P HA -0.007 nan 4.420 nan 0.000 0.264 214 P C -0.562 176.870 177.300 0.219 0.000 1.193 214 P CA 0.053 63.252 63.100 0.166 0.000 0.763 214 P CB 0.192 31.938 31.700 0.076 0.000 0.810 215 Y N 4.009 124.416 120.300 0.179 0.000 2.425 215 Y HA 0.221 4.771 4.550 -0.001 0.000 0.331 215 Y C -0.204 175.741 175.900 0.076 0.000 1.157 215 Y CA 0.188 58.392 58.100 0.175 0.000 1.372 215 Y CB 0.521 39.066 38.460 0.143 0.000 1.253 215 Y HN 0.087 nan 8.280 nan 0.000 0.536 216 V N 7.599 127.213 119.914 -0.500 0.000 2.384 216 V HA 0.238 4.357 4.120 -0.001 0.000 0.287 216 V C -0.353 175.402 176.094 -0.565 0.000 1.020 216 V CA -1.296 60.782 62.300 -0.370 0.000 0.850 216 V CB 1.353 33.021 31.823 -0.258 0.000 0.987 216 V HN 0.649 nan 8.190 nan 0.000 0.436 217 K N 5.668 125.928 120.400 -0.233 0.000 2.284 217 K HA 0.440 4.759 4.320 -0.001 0.000 0.287 217 K C -0.497 176.061 176.600 -0.070 0.000 1.081 217 K CA -0.496 55.739 56.287 -0.088 0.000 0.910 217 K CB 0.458 33.017 32.500 0.100 0.000 1.088 217 K HN 0.611 nan 8.250 nan 0.000 0.478 218 L N 4.861 126.038 121.223 -0.077 0.000 2.455 218 L HA 0.002 4.341 4.340 -0.001 0.000 0.272 218 L C 1.529 178.407 176.870 0.013 0.000 1.174 218 L CA -0.086 54.735 54.840 -0.033 0.000 0.869 218 L CB 0.660 42.710 42.059 -0.015 0.000 1.130 218 L HN 0.724 nan 8.230 nan 0.000 0.474 219 E N 1.608 121.816 120.200 0.013 0.000 2.112 219 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 219 E C 0.554 177.187 176.600 0.055 0.000 0.979 219 E CA 0.779 57.195 56.400 0.027 0.000 0.814 219 E CB 0.353 30.059 29.700 0.009 0.000 0.762 219 E HN 0.732 nan 8.360 nan 0.000 0.460 220 S N -0.679 115.060 115.700 0.064 0.000 2.625 220 S HA 0.542 5.011 4.470 -0.001 0.000 0.271 220 S C -1.073 173.623 174.600 0.159 0.000 1.161 220 S CA -1.021 57.239 58.200 0.100 0.000 0.820 220 S CB 1.495 64.700 63.200 0.009 0.000 1.137 220 S HN 0.205 nan 8.310 nan 0.000 0.470 221 Y N -0.816 119.477 120.300 -0.012 0.000 2.644 221 Y HA 0.825 5.375 4.550 -0.000 0.000 0.338 221 Y C -0.882 175.020 175.900 0.003 0.000 1.119 221 Y CA -1.335 56.759 58.100 -0.011 0.000 1.060 221 Y CB 0.957 39.420 38.460 0.006 0.000 1.294 221 Y HN 0.835 nan 8.280 nan 0.000 0.472 222 R N 1.123 121.625 120.500 0.003 0.000 2.604 222 R HA 0.505 4.844 4.340 -0.001 0.000 0.287 222 R C -1.387 174.990 176.300 0.129 0.000 0.970 222 R CA -0.969 55.074 56.100 -0.094 0.000 0.946 222 R CB 1.574 31.829 30.300 -0.076 0.000 1.127 222 R HN 1.033 nan 8.270 nan 0.000 0.473 223 H N -0.597 118.493 119.070 0.032 0.000 2.985 223 H HA 0.446 5.002 4.556 -0.000 0.000 0.360 223 H C -1.059 174.345 175.328 0.127 0.000 1.221 223 H CA -0.956 55.241 56.048 0.249 0.000 1.121 223 H CB 0.924 30.856 29.762 0.283 0.000 1.854 223 H HN 0.283 nan 8.280 nan 0.000 0.551 224 L N 1.518 122.912 121.223 0.285 0.000 2.418 224 L HA 0.298 4.637 4.340 -0.001 0.000 0.265 224 L C 0.858 177.887 176.870 0.266 0.000 1.143 224 L CA -0.707 54.155 54.840 0.037 0.000 0.809 224 L CB 1.570 43.488 42.059 -0.236 0.000 1.124 224 L HN 0.804 nan 8.230 nan 0.000 0.456 225 V N -3.741 116.237 119.914 0.106 0.000 3.432 225 V HA 0.420 4.539 4.120 -0.001 0.000 0.298 225 V C -0.170 175.992 176.094 0.113 0.000 1.464 225 V CA 0.028 62.425 62.300 0.161 0.000 1.046 225 V CB 0.584 32.467 31.823 0.099 0.000 0.887 225 V HN 0.794 nan 8.190 nan 0.000 0.441 226 D N 0.133 120.559 120.400 0.044 0.000 2.615 226 D HA 0.262 4.902 4.640 -0.001 0.000 0.267 226 D C -1.193 174.973 176.300 -0.223 0.000 1.236 226 D CA -0.552 53.433 54.000 -0.024 0.000 0.839 226 D CB 2.078 42.828 40.800 -0.084 0.000 1.380 226 D HN 0.052 nan 8.370 nan 0.000 0.433 227 N N 1.185 119.675 118.700 -0.350 0.000 2.468 227 N HA 0.106 4.845 4.740 -0.001 0.000 0.265 227 N C -1.633 173.367 175.510 -0.850 0.000 1.199 227 N CA -0.863 51.645 53.050 -0.902 0.000 0.928 227 N CB 1.089 39.308 38.487 -0.447 0.000 1.059 227 N HN 0.171 nan 8.380 nan 0.000 0.467 228 P HA 0.149 nan 4.420 nan 0.000 0.245 228 P C -0.410 176.350 177.300 -0.899 0.000 1.206 228 P CA 0.086 62.581 63.100 -1.009 0.000 0.781 228 P CB -0.075 30.847 31.700 -1.297 0.000 0.994 229 C N -1.211 117.690 119.300 -0.664 0.000 4.484 229 C HA -0.137 4.322 4.460 -0.001 0.000 0.308 229 C C -0.042 174.902 174.990 -0.077 0.000 1.291 229 C CA -0.418 58.425 59.018 -0.293 0.000 2.078 229 C CB -3.506 24.119 27.740 -0.191 0.000 1.257 229 C HN 0.152 nan 8.230 nan 0.000 0.736 230 F N 0.330 120.215 119.950 -0.109 0.000 2.458 230 F HA 0.772 5.298 4.527 -0.002 0.000 0.330 230 F C 0.523 176.314 175.800 -0.015 0.000 1.082 230 F CA -1.409 56.564 58.000 -0.045 0.000 0.995 230 F CB 0.759 39.747 39.000 -0.019 0.000 1.170 230 F HN 0.025 nan 8.300 nan 0.000 0.478 231 L N 3.880 125.214 121.223 0.184 0.000 2.317 231 L HA 0.632 4.971 4.340 -0.001 0.000 0.281 231 L C -1.111 175.791 176.870 0.054 0.000 1.024 231 L CA -0.847 54.048 54.840 0.092 0.000 0.810 231 L CB 1.776 43.861 42.059 0.044 0.000 1.240 231 L HN 0.399 nan 8.230 nan 0.000 0.427 232 L N 2.991 124.247 121.223 0.056 0.000 2.611 232 L HA 0.417 4.756 4.340 -0.001 0.000 0.263 232 L C -0.697 176.192 176.870 0.032 0.000 0.969 232 L CA -0.100 54.755 54.840 0.025 0.000 0.894 232 L CB 1.378 43.459 42.059 0.036 0.000 1.229 232 L HN 0.467 nan 8.230 nan 0.000 0.416 233 D N 2.770 123.182 120.400 0.020 0.000 2.360 233 D HA 0.365 5.004 4.640 -0.001 0.000 0.242 233 D C 0.085 176.411 176.300 0.043 0.000 1.184 233 D CA 0.359 54.379 54.000 0.034 0.000 0.930 233 D CB 1.722 42.541 40.800 0.033 0.000 1.161 233 D HN 0.759 nan 8.370 nan 0.000 0.447 234 A N 0.441 123.301 122.820 0.067 0.000 2.580 234 A HA 0.348 4.667 4.320 -0.001 0.000 0.244 234 A C 1.375 179.000 177.584 0.068 0.000 1.045 234 A CA 0.821 52.908 52.037 0.084 0.000 0.761 234 A CB -0.436 18.632 19.000 0.114 0.000 0.962 234 A HN 0.809 nan 8.150 nan 0.000 0.512 235 G N 1.927 110.757 108.800 0.051 0.000 2.166 235 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.260 235 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.260 235 G C 0.921 175.816 174.900 -0.009 0.000 0.986 235 G CA 0.808 45.925 45.100 0.028 0.000 0.683 235 G HN 2.009 nan 8.290 nan 0.000 0.527 236 G N -0.715 108.074 108.800 -0.018 0.000 2.527 236 G HA2 0.540 4.500 3.960 -0.001 0.000 0.248 236 G HA3 0.540 4.500 3.960 -0.001 0.000 0.248 236 G C -0.049 174.791 174.900 -0.100 0.000 1.231 236 G CA -0.368 44.703 45.100 -0.047 0.000 0.838 236 G HN 0.691 nan 8.290 nan 0.000 0.570 237 I N 0.988 121.487 120.570 -0.118 0.000 2.466 237 I HA 0.514 4.683 4.170 -0.001 0.000 0.289 237 I C 0.589 176.601 176.117 -0.175 0.000 1.026 237 I CA -0.669 60.532 61.300 -0.166 0.000 1.078 237 I CB 2.188 40.094 38.000 -0.157 0.000 1.249 237 I HN 0.637 nan 8.210 nan 0.000 0.429 238 G N 4.596 113.274 108.800 -0.203 0.000 2.600 238 G HA2 0.752 4.711 3.960 -0.001 0.000 0.303 238 G HA3 0.752 4.711 3.960 -0.001 0.000 0.303 238 G C -1.497 173.258 174.900 -0.240 0.000 1.253 238 G CA -0.535 44.431 45.100 -0.223 0.000 0.974 238 G HN 0.307 nan 8.290 nan 0.000 0.483 239 V N 0.568 120.324 119.914 -0.263 0.000 2.569 239 V HA 0.464 4.584 4.120 -0.001 0.000 0.301 239 V C -0.559 175.324 176.094 -0.352 0.000 1.044 239 V CA -0.455 61.682 62.300 -0.272 0.000 0.874 239 V CB 1.436 33.127 31.823 -0.218 0.000 1.002 239 V HN 0.596 nan 8.190 nan 0.000 0.424 240 L N 3.588 124.526 121.223 -0.475 0.000 2.346 240 L HA 0.858 5.197 4.340 -0.001 0.000 0.276 240 L C 0.244 176.750 176.870 -0.608 0.000 1.006 240 L CA 0.124 54.519 54.840 -0.743 0.000 0.817 240 L CB 2.031 43.179 42.059 -1.517 0.000 1.272 240 L HN 0.739 nan 8.230 nan 0.000 0.421 241 S N 0.670 116.113 115.700 -0.428 0.000 3.888 241 S HA 0.668 5.137 4.470 -0.001 0.000 0.307 241 S C -1.952 172.321 174.600 -0.544 0.000 1.122 241 S CA -0.332 57.626 58.200 -0.404 0.000 1.197 241 S CB 0.930 64.022 63.200 -0.181 0.000 1.533 241 S HN 0.368 nan 8.310 nan 0.000 0.696 242 Y N 0.376 120.732 120.300 0.094 0.000 2.513 242 Y HA 0.710 5.258 4.550 -0.002 0.000 0.340 242 Y C 0.077 175.935 175.900 -0.069 0.000 1.055 242 Y CA -0.678 57.460 58.100 0.062 0.000 1.020 242 Y CB 1.582 40.075 38.460 0.054 0.000 1.301 242 Y HN 0.759 nan 8.280 nan 0.000 0.453 243 A N 0.590 123.437 122.820 0.047 0.000 2.340 243 A HA 0.461 4.780 4.320 -0.001 0.000 0.268 243 A C -0.252 177.228 177.584 -0.173 0.000 1.100 243 A CA -0.335 51.579 52.037 -0.205 0.000 0.803 243 A CB -0.595 18.255 19.000 -0.251 0.000 1.043 243 A HN 1.096 nan 8.150 nan 0.000 0.488 244 H N 0.832 119.899 119.070 -0.005 0.000 2.690 244 H HA -0.185 4.370 4.556 -0.001 0.000 0.309 244 H C 0.267 175.665 175.328 0.118 0.000 1.138 244 H CA 1.028 57.104 56.048 0.047 0.000 1.142 244 H CB -2.017 27.789 29.762 0.074 0.000 1.410 244 H HN 0.925 nan 8.280 nan 0.000 0.409 245 H N -2.902 116.230 119.070 0.103 0.000 2.958 245 H HA -0.184 4.371 4.556 -0.002 0.000 0.274 245 H C 0.243 175.583 175.328 0.019 0.000 1.184 245 H CA 1.153 57.238 56.048 0.061 0.000 1.143 245 H CB -1.220 28.573 29.762 0.053 0.000 1.297 245 H HN 0.643 nan 8.280 nan 0.000 0.356 246 N N 0.530 119.296 118.700 0.111 0.000 2.479 246 N HA 0.205 4.944 4.740 -0.001 0.000 0.261 246 N C 0.830 176.309 175.510 -0.051 0.000 0.979 246 N CA -0.527 52.551 53.050 0.046 0.000 0.930 246 N CB 0.400 38.951 38.487 0.107 0.000 1.172 246 N HN 0.007 nan 8.380 nan 0.000 0.499 247 I N 1.510 121.932 120.570 -0.247 0.000 2.700 247 I HA -0.153 4.016 4.170 -0.001 0.000 0.261 247 I C 1.029 177.101 176.117 -0.075 0.000 1.219 247 I CA 0.917 61.948 61.300 -0.449 0.000 1.463 247 I CB 0.016 37.750 38.000 -0.444 0.000 1.092 247 I HN 0.521 nan 8.210 nan 0.000 0.452 248 D N 0.707 121.096 120.400 -0.018 0.000 2.349 248 D HA -0.023 4.616 4.640 -0.001 0.000 0.224 248 D C 0.549 176.884 176.300 0.059 0.000 1.029 248 D CA 0.568 54.575 54.000 0.010 0.000 0.879 248 D CB 0.037 40.836 40.800 -0.002 0.000 0.906 248 D HN 0.464 nan 8.370 nan 0.000 0.528 249 E N 1.443 121.724 120.200 0.135 0.000 3.659 249 E HA 0.152 4.501 4.350 -0.001 0.000 0.217 249 E C -2.446 174.288 176.600 0.222 0.000 1.141 249 E CA -1.600 54.892 56.400 0.153 0.000 1.340 249 E CB 1.302 31.096 29.700 0.156 0.000 1.295 249 E HN 0.118 nan 8.360 nan 0.000 0.434 250 P HA 0.094 nan 4.420 nan 0.000 0.268 250 P C -0.713 176.708 177.300 0.202 0.000 1.205 250 P CA 0.082 63.259 63.100 0.129 0.000 0.771 250 P CB 1.394 32.905 31.700 -0.314 0.000 0.858 251 A N 2.932 125.893 122.820 0.234 0.000 2.556 251 A HA 0.592 4.911 4.320 -0.001 0.000 0.294 251 A C -1.311 176.275 177.584 0.003 0.000 1.091 251 A CA -0.810 51.302 52.037 0.124 0.000 0.704 251 A CB 1.217 20.218 19.000 0.001 0.000 1.300 251 A HN 0.520 nan 8.150 nan 0.000 0.406 252 L N 0.577 121.648 121.223 -0.253 0.000 2.276 252 L HA 0.650 4.990 4.340 -0.001 0.000 0.286 252 L C 0.166 176.827 176.870 -0.348 0.000 1.061 252 L CA -0.079 54.500 54.840 -0.436 0.000 0.807 252 L CB 1.059 42.563 42.059 -0.925 0.000 1.177 252 L HN 0.724 nan 8.230 nan 0.000 0.429 253 E N 3.968 123.987 120.200 -0.302 0.000 2.166 253 E HA 0.123 4.472 4.350 -0.001 0.000 0.279 253 E C 0.521 176.974 176.600 -0.245 0.000 1.095 253 E CA 0.298 56.553 56.400 -0.241 0.000 0.888 253 E CB 0.439 30.010 29.700 -0.214 0.000 1.041 253 E HN 0.791 nan 8.360 nan 0.000 0.414 254 L N 3.420 124.514 121.223 -0.214 0.000 2.265 254 L HA -0.116 4.223 4.340 -0.001 0.000 0.215 254 L C 1.742 178.512 176.870 -0.167 0.000 1.117 254 L CA 1.166 55.888 54.840 -0.196 0.000 0.782 254 L CB -0.275 41.688 42.059 -0.161 0.000 0.914 254 L HN 0.638 nan 8.230 nan 0.000 0.441 255 A N -0.126 122.610 122.820 -0.140 0.000 2.259 255 A HA 0.317 4.636 4.320 -0.001 0.000 0.208 255 A C 1.695 179.198 177.584 -0.134 0.000 1.201 255 A CA 0.601 52.575 52.037 -0.105 0.000 0.824 255 A CB -0.758 18.229 19.000 -0.022 0.000 0.838 255 A HN 0.464 nan 8.150 nan 0.000 0.485 256 G N 1.016 109.709 108.800 -0.178 0.000 2.684 256 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.332 256 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.332 256 G C -0.791 173.989 174.900 -0.199 0.000 1.306 256 G CA 0.749 45.731 45.100 -0.197 0.000 1.002 256 G HN 0.440 nan 8.290 nan 0.000 0.545 257 P HA 0.241 nan 4.420 nan 0.000 0.255 257 P C 0.428 177.421 177.300 -0.512 0.000 1.248 257 P CA -0.055 62.876 63.100 -0.282 0.000 0.807 257 P CB 0.072 31.633 31.700 -0.231 0.000 1.150 258 F N 3.032 122.583 119.950 -0.664 0.000 2.484 258 F HA 0.274 4.800 4.527 -0.002 0.000 0.360 258 F C 0.073 175.610 175.800 -0.438 0.000 1.101 258 F CA -0.028 57.464 58.000 -0.847 0.000 1.251 258 F CB 0.630 39.309 39.000 -0.535 0.000 1.132 258 F HN -0.216 nan 8.300 nan 0.000 0.570 259 V N 2.203 121.496 119.914 -1.035 0.000 2.971 259 V HA 0.562 4.681 4.120 -0.001 0.000 0.309 259 V C -0.493 175.110 176.094 -0.818 0.000 1.130 259 V CA -0.878 61.065 62.300 -0.594 0.000 0.964 259 V CB 0.940 32.628 31.823 -0.226 0.000 1.029 259 V HN 0.899 nan 8.190 nan 0.000 0.427 260 S N 2.688 118.143 115.700 -0.407 0.000 2.560 260 S HA 0.390 4.860 4.470 -0.001 0.000 0.284 260 S C -2.308 172.207 174.600 -0.141 0.000 1.327 260 S CA -0.556 57.522 58.200 -0.203 0.000 1.055 260 S CB -0.315 62.886 63.200 0.002 0.000 0.868 260 S HN 0.854 nan 8.310 nan 0.000 0.506 261 P HA 0.273 nan 4.420 nan 0.000 0.264 261 P C -2.175 175.106 177.300 -0.031 0.000 1.193 261 P CA -0.855 62.215 63.100 -0.051 0.000 0.763 261 P CB -0.765 30.922 31.700 -0.023 0.000 0.810 262 P HA -0.000 nan 4.420 nan 0.000 0.267 262 P C -0.294 177.000 177.300 -0.010 0.000 1.201 262 P CA -0.043 63.046 63.100 -0.018 0.000 0.775 262 P CB 0.550 32.240 31.700 -0.017 0.000 0.854 263 E N 0.000 120.197 120.200 -0.005 0.000 2.725 263 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 263 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 263 E CB 0.000 29.701 29.700 0.002 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440