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 2bjq_1_A DATA FIRST_RESID 5 DATA SEQUENCE EFEDTWAYNT IGSPFPDNPV RVKGQQNMYV ALWYKFGKPI HGRAWNDNGN DATA SEQUENCE VECSFPYNKV ELTGARDLGG QIQILTATEQ DPTEQFKKTG FWYEWRPYKD DATA SEQUENCE RVNDQLLQLV RCGQSTPVIM KTKDGKDLLG YIDMSTEVAA VGVSGKSEQV DATA SEQUENCE AGGPIQDMLV LFRNVKAPPK GIKIYDDTWL DLKYRDPFPA ARNPIAAGGR DATA SEQUENCE KVKSDDGTEM FQYVALWYEH GQPVFGRAYP DSADKTLANF GWGGQENAGA DATA SEQUENCE EIGSFQMLVV PDPDILGFEY KWIPYKEAKA GGPFKPLHVG ECTPCLLKDA DATA SEQUENCE NGTERLGNLH MGMEKATAGL AGKDSAVSGP AVGDFLVLCR 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.415 176.600 -0.309 0.000 1.382 5 E CA 0.000 56.214 56.400 -0.310 0.000 0.976 5 E CB 0.000 29.616 29.700 -0.140 0.000 0.812 6 F N 1.423 121.308 119.950 -0.108 0.000 2.368 6 F HA 0.546 4.760 4.527 -0.522 0.000 0.308 6 F C 0.936 176.637 175.800 -0.165 0.000 1.198 6 F CA -0.187 57.724 58.000 -0.148 0.000 1.130 6 F CB 0.870 39.666 39.000 -0.340 0.000 1.300 6 F HN 0.315 nan 8.300 nan 0.000 0.537 7 E N 0.150 120.430 120.200 0.134 0.000 2.248 7 E HA 0.236 4.272 4.350 -0.523 0.000 0.267 7 E C -1.530 175.143 176.600 0.121 0.000 0.877 7 E CA -0.948 55.519 56.400 0.111 0.000 0.759 7 E CB 1.563 31.356 29.700 0.154 0.000 1.182 7 E HN 0.381 nan 8.360 nan 0.000 0.418 8 D N 1.731 122.209 120.400 0.131 0.000 2.341 8 D HA 0.119 4.445 4.640 -0.523 0.000 0.245 8 D C -0.412 175.927 176.300 0.065 0.000 1.106 8 D CA 0.160 54.225 54.000 0.108 0.000 0.905 8 D CB 1.279 42.073 40.800 -0.009 0.000 1.202 8 D HN 0.181 nan 8.370 nan 0.000 0.426 9 T N 2.141 116.687 114.554 -0.012 0.000 2.738 9 T HA 0.232 4.268 4.350 -0.523 0.000 0.298 9 T C -0.299 174.301 174.700 -0.166 0.000 0.962 9 T CA -0.481 61.622 62.100 0.005 0.000 0.972 9 T CB 0.126 69.029 68.868 0.057 0.000 0.928 9 T HN 0.175 nan 8.240 nan 0.000 0.474 10 W N 1.996 123.348 121.300 0.088 0.000 2.496 10 W HA 0.656 5.002 4.660 -0.523 0.000 0.327 10 W C -0.084 176.447 176.519 0.020 0.000 1.086 10 W CA -0.917 56.451 57.345 0.039 0.000 1.222 10 W CB 1.177 30.643 29.460 0.009 0.000 1.304 10 W HN 0.610 nan 8.180 nan 0.000 0.547 11 A N 3.071 126.013 122.820 0.205 0.000 2.357 11 A HA 0.527 4.533 4.320 -0.523 0.000 0.295 11 A C -1.613 176.013 177.584 0.070 0.000 1.121 11 A CA -0.763 51.355 52.037 0.136 0.000 0.742 11 A CB 0.158 19.223 19.000 0.107 0.000 1.181 11 A HN 0.586 nan 8.150 nan 0.000 0.454 12 Y N 1.801 122.176 120.300 0.125 0.000 2.712 12 Y HA 0.147 4.383 4.550 -0.523 0.000 0.333 12 Y C 0.885 176.808 175.900 0.039 0.000 1.225 12 Y CA 1.763 59.910 58.100 0.079 0.000 1.499 12 Y CB 0.583 39.074 38.460 0.051 0.000 1.288 12 Y HN 0.845 nan 8.280 nan 0.000 0.575 13 N N 0.135 118.940 118.700 0.174 0.000 2.277 13 N HA 0.324 4.750 4.740 -0.523 0.000 0.286 13 N C -1.618 173.914 175.510 0.037 0.000 1.140 13 N CA -0.639 52.444 53.050 0.055 0.000 0.799 13 N CB 1.451 39.899 38.487 -0.064 0.000 1.596 13 N HN 0.377 nan 8.380 nan 0.000 0.473 14 T N 2.419 116.969 114.554 -0.007 0.000 2.814 14 T HA 0.337 4.373 4.350 -0.523 0.000 0.297 14 T C 0.586 175.229 174.700 -0.094 0.000 0.956 14 T CA -0.131 61.950 62.100 -0.032 0.000 1.123 14 T CB -0.132 68.719 68.868 -0.028 0.000 0.902 14 T HN 0.302 nan 8.240 nan 0.000 0.528 15 I N 2.852 123.360 120.570 -0.102 0.000 2.668 15 I HA 0.261 4.117 4.170 -0.523 0.000 0.285 15 I C 1.476 177.503 176.117 -0.150 0.000 1.168 15 I CA 0.853 62.056 61.300 -0.162 0.000 1.424 15 I CB 0.221 38.129 38.000 -0.154 0.000 1.377 15 I HN 0.990 nan 8.210 nan 0.000 0.560 16 G N 3.420 112.108 108.800 -0.186 0.000 2.159 16 G HA2 -0.204 3.442 3.960 -0.523 0.000 0.227 16 G HA3 -0.204 3.442 3.960 -0.523 0.000 0.227 16 G C 0.133 174.973 174.900 -0.100 0.000 0.986 16 G CA -0.069 44.950 45.100 -0.136 0.000 0.651 16 G HN 0.578 nan 8.290 nan 0.000 0.523 17 S N 0.799 116.427 115.700 -0.120 0.000 2.600 17 S HA 0.760 4.916 4.470 -0.523 0.000 0.300 17 S C -2.644 171.895 174.600 -0.101 0.000 1.087 17 S CA -1.236 56.919 58.200 -0.073 0.000 0.965 17 S CB 2.610 65.780 63.200 -0.052 0.000 1.089 17 S HN 0.093 nan 8.310 nan 0.000 0.496 18 P HA 0.099 nan 4.420 nan 0.000 0.267 18 P C -0.590 176.703 177.300 -0.013 0.000 1.201 18 P CA 0.056 63.191 63.100 0.058 0.000 0.775 18 P CB 0.154 31.937 31.700 0.137 0.000 0.854 19 F N 2.767 122.682 119.950 -0.058 0.000 2.545 19 F HA 0.117 4.331 4.527 -0.522 0.000 0.348 19 F C -1.075 174.690 175.800 -0.058 0.000 1.163 19 F CA -0.966 56.970 58.000 -0.107 0.000 1.331 19 F CB -0.466 38.396 39.000 -0.230 0.000 1.138 19 F HN 0.280 nan 8.300 nan 0.000 0.602 20 P HA 0.005 nan 4.420 nan 0.000 0.273 20 P C -0.997 176.354 177.300 0.086 0.000 1.250 20 P CA -0.424 62.729 63.100 0.088 0.000 0.793 20 P CB 0.551 32.294 31.700 0.072 0.000 1.011 21 D N 1.001 121.435 120.400 0.056 0.000 2.443 21 D HA -0.024 4.302 4.640 -0.523 0.000 0.239 21 D C 0.546 176.859 176.300 0.022 0.000 1.136 21 D CA 0.759 54.778 54.000 0.031 0.000 0.879 21 D CB -0.508 40.307 40.800 0.025 0.000 1.195 21 D HN 0.321 nan 8.370 nan 0.000 0.443 22 N N -0.040 118.662 118.700 0.003 0.000 2.727 22 N HA -0.113 4.313 4.740 -0.523 0.000 0.251 22 N C -2.466 173.058 175.510 0.023 0.000 1.040 22 N CA 0.253 53.312 53.050 0.014 0.000 0.712 22 N CB -1.270 37.233 38.487 0.026 0.000 0.912 22 N HN 0.354 nan 8.380 nan 0.000 0.545 23 P HA 0.100 nan 4.420 nan 0.000 0.271 23 P C 0.178 177.565 177.300 0.145 0.000 1.216 23 P CA -0.216 62.891 63.100 0.012 0.000 0.776 23 P CB 0.950 32.509 31.700 -0.236 0.000 0.881 24 V N 5.109 125.104 119.914 0.134 0.000 2.455 24 V HA 0.158 3.964 4.120 -0.523 0.000 0.273 24 V C 1.301 177.551 176.094 0.260 0.000 1.045 24 V CA -0.196 62.174 62.300 0.118 0.000 0.976 24 V CB -0.143 31.578 31.823 -0.170 0.000 0.993 24 V HN 0.487 nan 8.190 nan 0.000 0.475 25 R N 3.040 123.675 120.500 0.224 0.000 2.582 25 R HA 0.467 4.493 4.340 -0.523 0.000 0.271 25 R C -0.657 175.718 176.300 0.124 0.000 1.078 25 R CA -0.610 55.516 56.100 0.043 0.000 1.127 25 R CB 1.019 31.308 30.300 -0.019 0.000 1.038 25 R HN 0.524 nan 8.270 nan 0.000 0.500 26 V N 3.012 122.860 119.914 -0.110 0.000 2.530 26 V HA 0.041 3.847 4.120 -0.523 0.000 0.282 26 V C 0.597 176.443 176.094 -0.413 0.000 1.048 26 V CA -0.442 61.658 62.300 -0.333 0.000 0.997 26 V CB 0.989 32.557 31.823 -0.426 0.000 0.987 26 V HN 0.641 nan 8.190 nan 0.000 0.477 27 K N 3.756 123.728 120.400 -0.713 0.000 2.504 27 K HA 0.132 4.138 4.320 -0.523 0.000 0.278 27 K C 1.186 177.608 176.600 -0.295 0.000 1.025 27 K CA 1.131 57.177 56.287 -0.400 0.000 1.093 27 K CB -0.211 32.007 32.500 -0.469 0.000 0.873 27 K HN 1.153 nan 8.250 nan 0.000 0.483 28 G N 2.606 111.319 108.800 -0.145 0.000 2.148 28 G HA2 -0.229 3.417 3.960 -0.523 0.000 0.254 28 G HA3 -0.229 3.417 3.960 -0.523 0.000 0.254 28 G C -0.410 174.399 174.900 -0.151 0.000 0.981 28 G CA 0.138 45.166 45.100 -0.120 0.000 0.670 28 G HN 0.582 nan 8.290 nan 0.000 0.528 29 Q N -0.814 118.869 119.800 -0.195 0.000 2.316 29 Q HA 0.507 4.533 4.340 -0.523 0.000 0.264 29 Q C 0.842 176.700 176.000 -0.237 0.000 0.987 29 Q CA -0.769 54.895 55.803 -0.230 0.000 0.852 29 Q CB 1.761 30.321 28.738 -0.297 0.000 1.287 29 Q HN 0.274 nan 8.270 nan 0.000 0.448 30 Q N 1.816 121.482 119.800 -0.224 0.000 2.172 30 Q HA -0.075 3.951 4.340 -0.523 0.000 0.200 30 Q C 0.070 175.885 176.000 -0.307 0.000 0.964 30 Q CA 1.451 57.108 55.803 -0.242 0.000 0.855 30 Q CB 0.364 28.980 28.738 -0.204 0.000 0.918 30 Q HN 0.467 nan 8.270 nan 0.000 0.444 31 N N -0.187 118.286 118.700 -0.379 0.000 2.673 31 N HA 0.259 4.685 4.740 -0.523 0.000 0.265 31 N C -1.825 173.437 175.510 -0.414 0.000 1.709 31 N CA -0.026 52.751 53.050 -0.456 0.000 0.792 31 N CB 0.234 38.300 38.487 -0.702 0.000 1.286 31 N HN 0.186 nan 8.380 nan 0.000 0.506 32 M N 1.707 120.906 119.600 -0.667 0.000 2.322 32 M HA 0.361 4.527 4.480 -0.523 0.000 0.285 32 M C -1.990 173.946 176.300 -0.607 0.000 1.119 32 M CA -0.463 54.595 55.300 -0.404 0.000 0.953 32 M CB 1.591 34.030 32.600 -0.269 0.000 1.701 32 M HN 0.125 nan 8.290 nan 0.000 0.479 33 Y N 1.695 122.040 120.300 0.076 0.000 2.609 33 Y HA 0.636 4.871 4.550 -0.525 0.000 0.342 33 Y C -0.440 175.557 175.900 0.163 0.000 1.058 33 Y CA -1.033 57.132 58.100 0.108 0.000 1.055 33 Y CB 1.778 40.320 38.460 0.137 0.000 1.292 33 Y HN 0.308 nan 8.280 nan 0.000 0.476 34 V N 2.259 122.380 119.914 0.345 0.000 2.461 34 V HA 0.719 4.525 4.120 -0.523 0.000 0.275 34 V C 0.053 176.391 176.094 0.405 0.000 1.047 34 V CA -0.178 62.319 62.300 0.329 0.000 0.955 34 V CB 0.421 32.387 31.823 0.238 0.000 0.988 34 V HN 0.852 nan 8.190 nan 0.000 0.471 35 A N 5.215 128.302 122.820 0.445 0.000 2.485 35 A HA 1.005 5.011 4.320 -0.523 0.000 0.292 35 A C -1.431 176.479 177.584 0.543 0.000 1.147 35 A CA -0.676 51.652 52.037 0.486 0.000 0.750 35 A CB 1.925 21.129 19.000 0.341 0.000 1.331 35 A HN 0.897 nan 8.150 nan 0.000 0.419 36 L N -0.436 120.995 121.223 0.348 0.000 2.493 36 L HA 0.815 4.841 4.340 -0.523 0.000 0.265 36 L C -1.963 174.735 176.870 -0.286 0.000 0.954 36 L CA -0.077 54.674 54.840 -0.150 0.000 0.844 36 L CB 1.833 43.433 42.059 -0.766 0.000 1.302 36 L HN 0.877 nan 8.230 nan 0.000 0.405 37 W N 4.811 125.603 121.300 -0.848 0.000 2.844 37 W HA 0.649 4.995 4.660 -0.523 0.000 0.340 37 W C -1.926 174.106 176.519 -0.812 0.000 1.093 37 W CA -1.011 55.759 57.345 -0.958 0.000 1.212 37 W CB 1.434 29.867 29.460 -1.711 0.000 1.422 37 W HN 0.459 nan 8.180 nan 0.000 0.515 38 Y N 4.432 124.240 120.300 -0.821 0.000 2.352 38 Y HA 0.422 4.658 4.550 -0.523 0.000 0.339 38 Y C -0.077 174.998 175.900 -1.375 0.000 0.992 38 Y CA -0.827 56.756 58.100 -0.862 0.000 1.100 38 Y CB 1.874 40.052 38.460 -0.469 0.000 1.192 38 Y HN 0.140 nan 8.280 nan 0.000 0.458 39 K N 3.378 123.109 120.400 -1.114 0.000 2.502 39 K HA 0.455 4.461 4.320 -0.523 0.000 0.254 39 K C -1.110 175.163 176.600 -0.545 0.000 0.947 39 K CA -1.075 54.488 56.287 -1.206 0.000 0.834 39 K CB 0.119 31.660 32.500 -1.598 0.000 1.112 39 K HN 0.457 nan 8.250 nan 0.000 0.427 40 F N 3.060 122.836 119.950 -0.290 0.000 3.067 40 F HA -0.200 4.014 4.527 -0.523 0.000 0.279 40 F C 1.258 176.977 175.800 -0.134 0.000 0.945 40 F CA 1.537 59.441 58.000 -0.161 0.000 0.948 40 F CB -1.904 37.037 39.000 -0.098 0.000 0.898 40 F HN 0.926 nan 8.300 nan 0.000 0.746 41 G N -1.217 107.559 108.800 -0.041 0.000 2.189 41 G HA2 -0.350 3.296 3.960 -0.523 0.000 0.267 41 G HA3 -0.350 3.296 3.960 -0.523 0.000 0.267 41 G C 0.401 175.342 174.900 0.068 0.000 0.975 41 G CA 0.394 45.476 45.100 -0.030 0.000 0.644 41 G HN 0.379 nan 8.290 nan 0.000 0.537 42 K N 1.273 121.677 120.400 0.006 0.000 2.211 42 K HA 0.461 4.467 4.320 -0.523 0.000 0.275 42 K C -2.514 173.954 176.600 -0.220 0.000 1.024 42 K CA -2.140 54.127 56.287 -0.034 0.000 0.887 42 K CB 2.257 34.737 32.500 -0.033 0.000 1.084 42 K HN 0.168 nan 8.250 nan 0.000 0.463 43 P HA 0.331 nan 4.420 nan 0.000 0.280 43 P C -0.472 176.478 177.300 -0.583 0.000 1.244 43 P CA -0.254 62.392 63.100 -0.757 0.000 0.784 43 P CB 0.710 32.013 31.700 -0.662 0.000 0.913 44 I N 3.435 123.569 120.570 -0.728 0.000 2.468 44 I HA 0.241 4.096 4.170 -0.523 0.000 0.284 44 I C 0.736 176.577 176.117 -0.459 0.000 1.038 44 I CA -0.743 60.119 61.300 -0.730 0.000 1.083 44 I CB 1.192 38.870 38.000 -0.538 0.000 1.223 44 I HN 0.324 nan 8.210 nan 0.000 0.443 45 H N 3.935 122.881 119.070 -0.206 0.000 2.690 45 H HA 0.561 4.803 4.556 -0.523 0.000 0.365 45 H C 0.359 175.845 175.328 0.263 0.000 1.142 45 H CA 0.291 56.407 56.048 0.113 0.000 1.417 45 H CB 1.788 31.648 29.762 0.162 0.000 1.446 45 H HN 0.826 nan 8.280 nan 0.000 0.599 46 G N 0.581 109.598 108.800 0.362 0.000 2.772 46 G HA2 0.422 4.068 3.960 -0.523 0.000 0.284 46 G HA3 0.422 4.068 3.960 -0.523 0.000 0.284 46 G C -1.108 173.679 174.900 -0.189 0.000 1.217 46 G CA -0.894 44.113 45.100 -0.155 0.000 0.831 46 G HN 0.642 nan 8.290 nan 0.000 0.523 47 R N -1.109 119.151 120.500 -0.401 0.000 2.807 47 R HA 0.863 4.889 4.340 -0.523 0.000 0.276 47 R C -0.903 175.373 176.300 -0.040 0.000 0.979 47 R CA -0.585 55.472 56.100 -0.072 0.000 0.928 47 R CB 2.109 32.426 30.300 0.028 0.000 1.191 47 R HN 1.043 nan 8.270 nan 0.000 0.471 48 A N 1.646 124.578 122.820 0.187 0.000 2.413 48 A HA 0.817 4.823 4.320 -0.523 0.000 0.307 48 A C -1.778 176.131 177.584 0.542 0.000 1.087 48 A CA -0.864 51.285 52.037 0.187 0.000 0.750 48 A CB 0.963 20.069 19.000 0.176 0.000 1.296 48 A HN 0.868 nan 8.150 nan 0.000 0.423 49 W N 0.944 122.413 121.300 0.281 0.000 3.075 49 W HA 0.634 4.979 4.660 -0.525 0.000 0.334 49 W C -1.034 175.651 176.519 0.277 0.000 1.243 49 W CA -0.820 56.675 57.345 0.250 0.000 1.170 49 W CB 0.992 30.406 29.460 -0.077 0.000 1.452 49 W HN 0.576 nan 8.180 nan 0.000 0.572 50 N N 2.043 120.945 118.700 0.337 0.000 2.458 50 N HA 0.202 4.628 4.740 -0.523 0.000 0.270 50 N C -1.574 173.956 175.510 0.032 0.000 1.102 50 N CA 0.274 53.442 53.050 0.197 0.000 0.967 50 N CB 1.044 39.596 38.487 0.108 0.000 1.078 50 N HN 0.599 nan 8.380 nan 0.000 0.471 51 D N 2.027 122.394 120.400 -0.055 0.000 2.757 51 D HA 0.337 4.663 4.640 -0.523 0.000 0.249 51 D C -0.554 175.595 176.300 -0.253 0.000 1.168 51 D CA -0.177 53.749 54.000 -0.123 0.000 0.870 51 D CB 0.220 40.999 40.800 -0.035 0.000 1.411 51 D HN 0.671 nan 8.370 nan 0.000 0.525 52 N N 2.340 120.720 118.700 -0.534 0.000 2.714 52 N HA -0.216 4.210 4.740 -0.523 0.000 0.250 52 N C 0.879 176.303 175.510 -0.143 0.000 1.117 52 N CA 0.684 53.362 53.050 -0.620 0.000 0.719 52 N CB -0.972 37.315 38.487 -0.334 0.000 1.081 52 N HN 0.741 nan 8.380 nan 0.000 0.557 53 G N -1.510 107.257 108.800 -0.055 0.000 2.159 53 G HA2 -0.346 3.300 3.960 -0.523 0.000 0.256 53 G HA3 -0.346 3.300 3.960 -0.523 0.000 0.256 53 G C -0.186 174.859 174.900 0.242 0.000 0.977 53 G CA 0.587 45.930 45.100 0.405 0.000 0.652 53 G HN 0.633 nan 8.290 nan 0.000 0.531 54 N N -1.390 117.358 118.700 0.081 0.000 2.402 54 N HA 0.593 5.019 4.740 -0.523 0.000 0.294 54 N C -0.281 175.122 175.510 -0.177 0.000 1.203 54 N CA -0.900 52.128 53.050 -0.036 0.000 0.838 54 N CB 2.295 40.734 38.487 -0.081 0.000 1.306 54 N HN 0.016 nan 8.380 nan 0.000 0.510 55 V N 1.834 121.488 119.914 -0.434 0.000 2.470 55 V HA 0.114 3.920 4.120 -0.523 0.000 0.276 55 V C 0.032 175.797 176.094 -0.548 0.000 1.040 55 V CA 0.386 62.264 62.300 -0.704 0.000 1.008 55 V CB 0.276 31.585 31.823 -0.855 0.000 0.990 55 V HN 0.594 nan 8.190 nan 0.000 0.477 56 E N 3.270 123.022 120.200 -0.746 0.000 2.339 56 E HA 0.779 4.815 4.350 -0.523 0.000 0.262 56 E C -0.628 175.187 176.600 -1.307 0.000 0.934 56 E CA -0.378 55.427 56.400 -0.993 0.000 0.802 56 E CB 2.236 31.233 29.700 -1.171 0.000 1.275 56 E HN 0.887 nan 8.360 nan 0.000 0.427 57 C N -1.426 117.179 119.300 -1.158 0.000 3.306 57 C HA 0.873 5.019 4.460 -0.523 0.000 0.335 57 C C -0.595 174.193 174.990 -0.337 0.000 1.382 57 C CA -0.944 57.653 59.018 -0.702 0.000 1.254 57 C CB 1.414 28.962 27.740 -0.319 0.000 1.555 57 C HN 0.612 nan 8.230 nan 0.000 0.463 58 S N 0.101 115.618 115.700 -0.306 0.000 2.566 58 S HA 0.866 5.022 4.470 -0.523 0.000 0.273 58 S C -1.728 172.528 174.600 -0.574 0.000 1.157 58 S CA -0.298 57.791 58.200 -0.185 0.000 0.938 58 S CB 0.857 64.129 63.200 0.120 0.000 1.087 58 S HN 0.790 nan 8.310 nan 0.000 0.474 59 F N 3.610 123.506 119.950 -0.090 0.000 2.591 59 F HA 0.587 4.800 4.527 -0.523 0.000 0.309 59 F C -2.375 173.435 175.800 0.015 0.000 1.098 59 F CA -1.752 56.212 58.000 -0.059 0.000 0.937 59 F CB 2.478 41.368 39.000 -0.183 0.000 1.250 59 F HN 0.323 nan 8.300 nan 0.000 0.447 60 P HA 0.165 nan 4.420 nan 0.000 0.285 60 P C -1.567 175.979 177.300 0.410 0.000 1.259 60 P CA -0.185 63.090 63.100 0.291 0.000 0.794 60 P CB 1.170 33.051 31.700 0.301 0.000 0.940 61 Y N 4.398 124.825 120.300 0.211 0.000 2.301 61 Y HA 0.201 4.437 4.550 -0.524 0.000 0.325 61 Y C 0.098 176.104 175.900 0.176 0.000 1.103 61 Y CA -0.879 57.367 58.100 0.244 0.000 1.182 61 Y CB 0.665 39.308 38.460 0.305 0.000 1.139 61 Y HN 0.561 nan 8.280 nan 0.000 0.443 62 N N 6.030 124.542 118.700 -0.313 0.000 2.684 62 N HA -0.339 4.087 4.740 -0.523 0.000 0.284 62 N C -0.086 175.312 175.510 -0.187 0.000 1.067 62 N CA 1.872 54.728 53.050 -0.324 0.000 0.791 62 N CB -0.756 37.431 38.487 -0.500 0.000 0.934 62 N HN 1.131 nan 8.380 nan 0.000 0.566 63 K N -3.700 116.666 120.400 -0.057 0.000 3.615 63 K HA -0.238 3.768 4.320 -0.523 0.000 0.264 63 K C 0.467 177.079 176.600 0.020 0.000 1.090 63 K CA 1.665 57.945 56.287 -0.012 0.000 1.058 63 K CB -1.788 30.699 32.500 -0.022 0.000 1.304 63 K HN 0.700 nan 8.250 nan 0.000 0.513 64 V N -1.294 118.646 119.914 0.042 0.000 3.103 64 V HA 0.620 4.426 4.120 -0.523 0.000 0.318 64 V C -0.295 175.870 176.094 0.118 0.000 1.114 64 V CA -0.831 61.519 62.300 0.082 0.000 1.020 64 V CB 2.087 33.974 31.823 0.106 0.000 1.085 64 V HN 0.225 nan 8.190 nan 0.000 0.446 65 E N 1.249 121.505 120.200 0.094 0.000 2.175 65 E HA 0.542 4.578 4.350 -0.523 0.000 0.278 65 E C -1.573 175.068 176.600 0.069 0.000 0.969 65 E CA -0.722 55.731 56.400 0.087 0.000 0.796 65 E CB 1.646 31.379 29.700 0.054 0.000 1.104 65 E HN 0.758 nan 8.360 nan 0.000 0.395 66 L N 4.323 125.568 121.223 0.036 0.000 2.305 66 L HA 0.325 4.351 4.340 -0.523 0.000 0.284 66 L C 0.880 177.696 176.870 -0.091 0.000 1.013 66 L CA -0.251 54.547 54.840 -0.069 0.000 0.819 66 L CB 1.705 43.621 42.059 -0.238 0.000 1.227 66 L HN 0.774 nan 8.230 nan 0.000 0.417 67 T N -2.260 112.251 114.554 -0.071 0.000 2.966 67 T HA 0.124 4.160 4.350 -0.523 0.000 0.254 67 T C 0.854 175.490 174.700 -0.107 0.000 0.961 67 T CA 0.183 62.247 62.100 -0.060 0.000 0.915 67 T CB 0.406 69.298 68.868 0.040 0.000 1.186 67 T HN 0.530 nan 8.240 nan 0.000 0.505 68 G N 0.839 109.578 108.800 -0.101 0.000 2.398 68 G HA2 0.472 4.118 3.960 -0.523 0.000 0.246 68 G HA3 0.472 4.118 3.960 -0.523 0.000 0.246 68 G C 1.181 176.005 174.900 -0.126 0.000 1.289 68 G CA -0.088 44.954 45.100 -0.097 0.000 0.869 68 G HN 0.444 nan 8.290 nan 0.000 0.543 69 A N 2.938 125.694 122.820 -0.107 0.000 1.948 69 A HA -0.137 3.869 4.320 -0.523 0.000 0.220 69 A C 2.467 180.002 177.584 -0.082 0.000 1.177 69 A CA 1.617 53.594 52.037 -0.100 0.000 0.636 69 A CB -0.224 18.726 19.000 -0.083 0.000 0.815 69 A HN 0.713 nan 8.150 nan 0.000 0.449 70 R N -0.771 119.689 120.500 -0.066 0.000 2.062 70 R HA -0.064 3.962 4.340 -0.523 0.000 0.226 70 R C 1.742 178.007 176.300 -0.057 0.000 1.125 70 R CA 1.182 57.252 56.100 -0.050 0.000 0.966 70 R CB -0.407 29.872 30.300 -0.034 0.000 0.861 70 R HN 0.425 nan 8.270 nan 0.000 0.433 71 D N 0.991 121.346 120.400 -0.075 0.000 2.133 71 D HA -0.168 4.158 4.640 -0.523 0.000 0.195 71 D C 1.783 178.007 176.300 -0.127 0.000 0.997 71 D CA 1.250 55.195 54.000 -0.092 0.000 0.840 71 D CB -0.054 40.682 40.800 -0.107 0.000 0.947 71 D HN 0.195 nan 8.370 nan 0.000 0.452 72 L N -0.802 120.305 121.223 -0.193 0.000 2.492 72 L HA 0.114 4.140 4.340 -0.523 0.000 0.223 72 L C 1.613 178.529 176.870 0.077 0.000 1.132 72 L CA 0.516 55.211 54.840 -0.241 0.000 0.850 72 L CB -0.131 41.623 42.059 -0.509 0.000 0.966 72 L HN 0.136 nan 8.230 nan 0.000 0.454 73 G N -0.503 108.302 108.800 0.008 0.000 2.148 73 G HA2 -0.247 3.399 3.960 -0.523 0.000 0.254 73 G HA3 -0.247 3.399 3.960 -0.523 0.000 0.254 73 G C 0.999 175.900 174.900 0.002 0.000 0.981 73 G CA 0.189 45.296 45.100 0.013 0.000 0.670 73 G HN 0.634 nan 8.290 nan 0.000 0.528 74 G N -1.942 106.845 108.800 -0.022 0.000 2.347 74 G HA2 -0.259 3.387 3.960 -0.523 0.000 0.247 74 G HA3 -0.259 3.387 3.960 -0.523 0.000 0.247 74 G C 0.254 175.153 174.900 -0.002 0.000 1.037 74 G CA 1.244 46.327 45.100 -0.029 0.000 0.622 74 G HN 1.323 nan 8.290 nan 0.000 0.521 75 Q N 0.530 120.362 119.800 0.054 0.000 2.331 75 Q HA 0.700 4.726 4.340 -0.523 0.000 0.267 75 Q C 0.304 176.455 176.000 0.251 0.000 1.006 75 Q CA -0.352 55.542 55.803 0.151 0.000 0.818 75 Q CB 2.067 30.887 28.738 0.136 0.000 1.276 75 Q HN 0.920 nan 8.270 nan 0.000 0.450 76 I N -1.928 118.766 120.570 0.207 0.000 3.145 76 I HA 0.543 4.399 4.170 -0.523 0.000 0.313 76 I C -0.691 175.389 176.117 -0.062 0.000 1.122 76 I CA -1.227 60.134 61.300 0.101 0.000 0.987 76 I CB 2.177 40.235 38.000 0.096 0.000 1.236 76 I HN 0.287 nan 8.210 nan 0.000 0.453 77 Q N 2.063 121.754 119.800 -0.181 0.000 2.309 77 Q HA 0.614 4.640 4.340 -0.523 0.000 0.264 77 Q C -1.300 174.807 176.000 0.179 0.000 1.008 77 Q CA -0.958 54.746 55.803 -0.165 0.000 0.853 77 Q CB 2.712 31.259 28.738 -0.318 0.000 1.314 77 Q HN 0.430 nan 8.270 nan 0.000 0.448 78 I N 2.691 123.385 120.570 0.207 0.000 2.441 78 I HA 0.218 4.074 4.170 -0.523 0.000 0.295 78 I C -0.315 175.918 176.117 0.192 0.000 0.994 78 I CA -0.967 60.485 61.300 0.253 0.000 1.144 78 I CB 1.245 39.338 38.000 0.156 0.000 1.314 78 I HN 0.528 nan 8.210 nan 0.000 0.445 79 L N 6.867 128.097 121.223 0.011 0.000 2.462 79 L HA 0.293 4.319 4.340 -0.523 0.000 0.272 79 L C 0.527 177.253 176.870 -0.241 0.000 1.166 79 L CA 0.671 55.182 54.840 -0.549 0.000 0.880 79 L CB 0.353 41.899 42.059 -0.855 0.000 1.142 79 L HN 0.877 nan 8.230 nan 0.000 0.473 80 T N 2.700 117.126 114.554 -0.213 0.000 2.924 80 T HA 0.938 4.974 4.350 -0.523 0.000 0.291 80 T C -0.379 174.324 174.700 0.004 0.000 1.045 80 T CA -0.364 61.701 62.100 -0.058 0.000 1.015 80 T CB 1.675 70.544 68.868 0.000 0.000 1.103 80 T HN 0.898 nan 8.240 nan 0.000 0.496 81 A N 0.820 123.682 122.820 0.069 0.000 2.386 81 A HA 0.733 4.739 4.320 -0.523 0.000 0.308 81 A C 1.392 179.002 177.584 0.043 0.000 1.128 81 A CA -0.192 51.921 52.037 0.127 0.000 0.789 81 A CB 1.092 20.213 19.000 0.203 0.000 1.325 81 A HN 1.239 nan 8.150 nan 0.000 0.437 82 T N -1.460 113.088 114.554 -0.010 0.000 2.904 82 T HA 0.083 4.119 4.350 -0.523 0.000 0.267 82 T C 0.272 174.954 174.700 -0.030 0.000 1.059 82 T CA 1.363 63.443 62.100 -0.033 0.000 1.137 82 T CB -0.143 68.678 68.868 -0.077 0.000 0.879 82 T HN 0.573 nan 8.240 nan 0.000 0.467 83 E N 0.194 120.376 120.200 -0.030 0.000 2.331 83 E HA 0.321 4.357 4.350 -0.523 0.000 0.275 83 E C 0.272 176.884 176.600 0.021 0.000 0.895 83 E CA -0.510 55.881 56.400 -0.016 0.000 0.753 83 E CB 2.002 31.679 29.700 -0.038 0.000 1.216 83 E HN 0.305 nan 8.360 nan 0.000 0.434 84 Q N 0.278 120.095 119.800 0.027 0.000 2.123 84 Q HA -0.073 3.953 4.340 -0.523 0.000 0.199 84 Q C 0.051 176.089 176.000 0.064 0.000 0.966 84 Q CA 0.898 56.738 55.803 0.061 0.000 0.845 84 Q CB 0.094 28.863 28.738 0.052 0.000 0.907 84 Q HN 0.430 nan 8.270 nan 0.000 0.439 85 D N 0.643 121.057 120.400 0.023 0.000 2.383 85 D HA -0.000 4.326 4.640 -0.523 0.000 0.252 85 D C -1.840 174.460 176.300 0.000 0.000 1.166 85 D CA -1.611 52.393 54.000 0.005 0.000 0.879 85 D CB 1.224 42.009 40.800 -0.025 0.000 1.164 85 D HN -0.164 nan 8.370 nan 0.000 0.462 86 P HA -0.139 nan 4.420 nan 0.000 0.216 86 P C 1.074 178.301 177.300 -0.121 0.000 1.150 86 P CA 1.189 64.265 63.100 -0.039 0.000 0.837 86 P CB 0.189 31.757 31.700 -0.220 0.000 0.786 87 T N -0.683 113.774 114.554 -0.162 0.000 2.821 87 T HA -0.110 3.926 4.350 -0.523 0.000 0.267 87 T C 1.617 176.310 174.700 -0.011 0.000 1.046 87 T CA 1.129 63.159 62.100 -0.116 0.000 1.139 87 T CB -0.564 68.223 68.868 -0.135 0.000 0.871 87 T HN 0.302 nan 8.240 nan 0.000 0.454 88 E N 0.863 121.043 120.200 -0.034 0.000 2.051 88 E HA -0.217 3.819 4.350 -0.523 0.000 0.192 88 E C 2.375 178.940 176.600 -0.057 0.000 0.991 88 E CA 1.192 57.570 56.400 -0.036 0.000 0.799 88 E CB -0.156 29.520 29.700 -0.041 0.000 0.748 88 E HN 0.366 nan 8.360 nan 0.000 0.449 89 Q N 0.741 120.507 119.800 -0.057 0.000 2.061 89 Q HA -0.212 3.814 4.340 -0.523 0.000 0.204 89 Q C 1.875 177.754 176.000 -0.203 0.000 0.984 89 Q CA 1.603 57.324 55.803 -0.137 0.000 0.846 89 Q CB -0.533 28.147 28.738 -0.097 0.000 0.902 89 Q HN 0.300 nan 8.270 nan 0.000 0.421 90 F N 0.822 120.656 119.950 -0.193 0.000 2.095 90 F HA -0.142 4.071 4.527 -0.524 0.000 0.298 90 F C 1.776 177.483 175.800 -0.155 0.000 1.104 90 F CA 1.827 59.732 58.000 -0.157 0.000 1.232 90 F CB -0.142 38.830 39.000 -0.046 0.000 0.987 90 F HN 0.031 nan 8.300 nan 0.000 0.475 91 K N 0.195 120.538 120.400 -0.095 0.000 2.032 91 K HA -0.211 3.795 4.320 -0.523 0.000 0.209 91 K C 2.170 178.627 176.600 -0.238 0.000 1.048 91 K CA 1.794 57.985 56.287 -0.160 0.000 0.927 91 K CB -0.259 32.219 32.500 -0.036 0.000 0.712 91 K HN 0.294 nan 8.250 nan 0.000 0.441 92 K N -0.196 120.072 120.400 -0.219 0.000 2.155 92 K HA -0.074 3.932 4.320 -0.523 0.000 0.203 92 K C 1.973 178.413 176.600 -0.267 0.000 1.052 92 K CA 1.674 57.840 56.287 -0.203 0.000 0.948 92 K CB 0.208 32.609 32.500 -0.165 0.000 0.728 92 K HN 0.331 nan 8.250 nan 0.000 0.448 93 T N -5.343 108.954 114.554 -0.428 0.000 2.969 93 T HA 0.216 4.252 4.350 -0.523 0.000 0.258 93 T C 1.221 175.525 174.700 -0.661 0.000 0.962 93 T CA 0.593 62.384 62.100 -0.516 0.000 0.903 93 T CB 1.084 69.453 68.868 -0.830 0.000 1.177 93 T HN 0.244 nan 8.240 nan 0.000 0.511 94 G N 1.675 110.018 108.800 -0.762 0.000 2.175 94 G HA2 -0.095 3.551 3.960 -0.523 0.000 0.244 94 G HA3 -0.095 3.551 3.960 -0.523 0.000 0.244 94 G C -0.067 174.493 174.900 -0.567 0.000 0.982 94 G CA 0.284 44.910 45.100 -0.791 0.000 0.641 94 G HN 1.195 nan 8.290 nan 0.000 0.527 95 F N -1.414 118.203 119.950 -0.555 0.000 2.662 95 F HA 0.843 5.056 4.527 -0.523 0.000 0.312 95 F C -0.598 175.230 175.800 0.046 0.000 1.113 95 F CA -2.065 55.837 58.000 -0.163 0.000 0.951 95 F CB 0.702 39.438 39.000 -0.440 0.000 1.344 95 F HN 0.413 nan 8.300 nan 0.000 0.462 96 W N 0.728 122.065 121.300 0.062 0.000 2.975 96 W HA 0.620 4.967 4.660 -0.522 0.000 0.342 96 W C -2.496 174.002 176.519 -0.034 0.000 1.168 96 W CA -1.663 55.632 57.345 -0.083 0.000 1.141 96 W CB 0.486 29.951 29.460 0.009 0.000 1.445 96 W HN 0.621 nan 8.180 nan 0.000 0.560 97 Y N 1.989 122.427 120.300 0.230 0.000 2.350 97 Y HA 0.342 4.578 4.550 -0.524 0.000 0.340 97 Y C 0.311 176.131 175.900 -0.134 0.000 1.006 97 Y CA -0.188 57.904 58.100 -0.013 0.000 1.166 97 Y CB 1.003 39.478 38.460 0.025 0.000 1.168 97 Y HN 0.392 nan 8.280 nan 0.000 0.502 98 E N 3.085 123.146 120.200 -0.232 0.000 2.293 98 E HA 0.333 4.369 4.350 -0.523 0.000 0.270 98 E C -1.892 174.652 176.600 -0.094 0.000 0.879 98 E CA -0.885 55.402 56.400 -0.190 0.000 0.756 98 E CB 1.174 30.548 29.700 -0.542 0.000 1.208 98 E HN 0.589 nan 8.360 nan 0.000 0.428 99 W N 4.028 125.411 121.300 0.137 0.000 2.331 99 W HA 0.433 4.778 4.660 -0.524 0.000 0.306 99 W C 0.245 176.875 176.519 0.185 0.000 1.162 99 W CA -0.512 56.931 57.345 0.163 0.000 1.232 99 W CB 0.914 30.438 29.460 0.106 0.000 1.235 99 W HN 0.152 nan 8.180 nan 0.000 0.479 100 R N 2.630 123.415 120.500 0.475 0.000 2.774 100 R HA 0.418 4.444 4.340 -0.523 0.000 0.272 100 R C -2.745 173.804 176.300 0.416 0.000 1.000 100 R CA -2.539 53.762 56.100 0.335 0.000 0.906 100 R CB 0.930 31.293 30.300 0.104 0.000 1.227 100 R HN 0.099 nan 8.270 nan 0.000 0.468 101 P HA -0.053 nan 4.420 nan 0.000 0.265 101 P C 0.429 177.964 177.300 0.391 0.000 1.187 101 P CA 0.121 63.385 63.100 0.273 0.000 0.766 101 P CB 0.250 32.047 31.700 0.161 0.000 0.820 102 Y N 5.328 125.758 120.300 0.217 0.000 2.207 102 Y HA -0.282 3.954 4.550 -0.524 0.000 0.287 102 Y C 2.011 178.039 175.900 0.213 0.000 1.156 102 Y CA 1.894 60.123 58.100 0.215 0.000 1.182 102 Y CB -0.607 37.916 38.460 0.105 0.000 0.979 102 Y HN 0.349 nan 8.280 nan 0.000 0.521 103 K N -0.934 119.530 120.400 0.106 0.000 2.211 103 K HA -0.195 3.811 4.320 -0.523 0.000 0.204 103 K C 1.152 177.734 176.600 -0.030 0.000 1.047 103 K CA 1.850 58.119 56.287 -0.029 0.000 0.935 103 K CB -0.465 32.039 32.500 0.008 0.000 0.728 103 K HN 0.183 nan 8.250 nan 0.000 0.452 104 D N 1.798 122.202 120.400 0.008 0.000 2.378 104 D HA -0.118 4.208 4.640 -0.523 0.000 0.222 104 D C 1.843 178.027 176.300 -0.194 0.000 0.980 104 D CA 0.717 54.642 54.000 -0.126 0.000 0.907 104 D CB -0.124 40.532 40.800 -0.239 0.000 0.899 104 D HN 0.495 nan 8.370 nan 0.000 0.527 105 R N 0.686 121.191 120.500 0.009 0.000 2.241 105 R HA -0.094 3.932 4.340 -0.523 0.000 0.224 105 R C 1.757 178.051 176.300 -0.009 0.000 1.101 105 R CA 1.162 57.334 56.100 0.121 0.000 0.995 105 R CB -0.768 29.683 30.300 0.251 0.000 0.870 105 R HN 0.252 nan 8.270 nan 0.000 0.463 106 V N -1.017 118.862 119.914 -0.058 0.000 2.759 106 V HA -0.110 3.696 4.120 -0.523 0.000 0.256 106 V C 1.054 177.112 176.094 -0.059 0.000 1.080 106 V CA 1.404 63.672 62.300 -0.053 0.000 1.101 106 V CB -0.925 30.865 31.823 -0.054 0.000 0.698 106 V HN 0.227 nan 8.190 nan 0.000 0.477 107 N N 2.686 121.329 118.700 -0.095 0.000 3.254 107 N HA 0.019 4.445 4.740 -0.523 0.000 0.308 107 N C 0.722 176.178 175.510 -0.090 0.000 1.281 107 N CA 0.439 53.430 53.050 -0.099 0.000 1.212 107 N CB -0.374 38.032 38.487 -0.134 0.000 1.478 107 N HN 0.780 nan 8.380 nan 0.000 0.548 108 D N -0.675 119.696 120.400 -0.049 0.000 2.355 108 D HA -0.112 4.214 4.640 -0.523 0.000 0.218 108 D C 1.022 177.313 176.300 -0.016 0.000 1.004 108 D CA 0.735 54.721 54.000 -0.024 0.000 0.880 108 D CB -0.041 40.755 40.800 -0.006 0.000 0.911 108 D HN 0.381 nan 8.370 nan 0.000 0.528 109 Q N -0.721 119.068 119.800 -0.018 0.000 2.369 109 Q HA 0.019 4.045 4.340 -0.523 0.000 0.206 109 Q C 1.462 177.467 176.000 0.010 0.000 0.963 109 Q CA 0.565 56.367 55.803 -0.001 0.000 0.894 109 Q CB 0.225 28.962 28.738 -0.001 0.000 0.965 109 Q HN 0.320 nan 8.270 nan 0.000 0.475 110 L N -1.095 120.115 121.223 -0.022 0.000 2.577 110 L HA 0.264 4.290 4.340 -0.523 0.000 0.225 110 L C -0.149 176.686 176.870 -0.058 0.000 1.053 110 L CA 0.731 55.554 54.840 -0.029 0.000 0.866 110 L CB 0.755 42.776 42.059 -0.064 0.000 1.132 110 L HN -0.092 nan 8.230 nan 0.000 0.486 111 L N 0.539 121.704 121.223 -0.097 0.000 2.386 111 L HA 0.512 4.538 4.340 -0.523 0.000 0.271 111 L C -0.942 175.966 176.870 0.062 0.000 0.993 111 L CA -0.469 54.305 54.840 -0.110 0.000 0.819 111 L CB 2.024 43.785 42.059 -0.495 0.000 1.294 111 L HN -0.005 nan 8.230 nan 0.000 0.414 112 Q N 2.734 122.634 119.800 0.167 0.000 2.333 112 Q HA 0.420 4.446 4.340 -0.523 0.000 0.268 112 Q C -0.999 175.143 176.000 0.236 0.000 1.007 112 Q CA -0.978 54.925 55.803 0.166 0.000 0.810 112 Q CB 3.051 31.820 28.738 0.051 0.000 1.264 112 Q HN 0.380 nan 8.270 nan 0.000 0.452 113 L N 3.164 124.508 121.223 0.202 0.000 2.513 113 L HA 0.054 4.079 4.340 -0.523 0.000 0.272 113 L C -0.663 176.147 176.870 -0.100 0.000 1.187 113 L CA 0.314 55.093 54.840 -0.103 0.000 0.895 113 L CB 0.726 42.748 42.059 -0.062 0.000 1.147 113 L HN 0.406 nan 8.230 nan 0.000 0.483 114 V N 7.198 126.993 119.914 -0.199 0.000 2.446 114 V HA 0.294 4.100 4.120 -0.523 0.000 0.276 114 V C 0.439 176.513 176.094 -0.033 0.000 1.030 114 V CA 0.031 62.289 62.300 -0.071 0.000 1.033 114 V CB -0.292 31.459 31.823 -0.121 0.000 0.993 114 V HN 0.942 nan 8.190 nan 0.000 0.477 115 R N 3.552 124.115 120.500 0.104 0.000 2.707 115 R HA 0.752 4.778 4.340 -0.523 0.000 0.272 115 R C -1.896 174.529 176.300 0.209 0.000 1.011 115 R CA -0.805 55.380 56.100 0.142 0.000 0.893 115 R CB 1.530 31.885 30.300 0.091 0.000 1.233 115 R HN 0.471 nan 8.270 nan 0.000 0.464 116 C N 2.405 121.825 119.300 0.199 0.000 2.344 116 C HA 0.736 4.882 4.460 -0.523 0.000 0.326 116 C C 1.232 176.226 174.990 0.007 0.000 1.201 116 C CA 0.567 59.597 59.018 0.019 0.000 1.410 116 C CB 0.341 27.918 27.740 -0.271 0.000 2.070 116 C HN 1.181 nan 8.230 nan 0.000 0.445 117 G N 3.494 112.314 108.800 0.033 0.000 2.672 117 G HA2 -0.272 3.374 3.960 -0.523 0.000 0.324 117 G HA3 -0.272 3.374 3.960 -0.523 0.000 0.324 117 G C 0.668 175.604 174.900 0.060 0.000 1.286 117 G CA 0.696 45.821 45.100 0.042 0.000 1.004 117 G HN 0.677 nan 8.290 nan 0.000 0.548 118 Q N 0.483 120.321 119.800 0.063 0.000 2.320 118 Q HA 0.321 4.347 4.340 -0.523 0.000 0.201 118 Q C 1.098 177.172 176.000 0.123 0.000 0.910 118 Q CA 0.707 56.561 55.803 0.085 0.000 0.946 118 Q CB 0.670 29.454 28.738 0.076 0.000 1.062 118 Q HN 0.443 nan 8.270 nan 0.000 0.503 119 S N 0.404 116.195 115.700 0.152 0.000 2.525 119 S HA 0.466 4.622 4.470 -0.523 0.000 0.290 119 S C -0.596 174.198 174.600 0.322 0.000 1.152 119 S CA -0.206 58.173 58.200 0.297 0.000 1.072 119 S CB 1.461 64.818 63.200 0.261 0.000 1.027 119 S HN 0.122 nan 8.310 nan 0.000 0.500 120 T N 4.614 119.313 114.554 0.241 0.000 2.912 120 T HA 0.669 4.705 4.350 -0.523 0.000 0.299 120 T C -3.069 171.584 174.700 -0.079 0.000 1.052 120 T CA -1.913 60.169 62.100 -0.030 0.000 0.996 120 T CB 1.517 70.333 68.868 -0.088 0.000 1.070 120 T HN 0.418 nan 8.240 nan 0.000 0.465 121 P HA 0.444 nan 4.420 nan 0.000 0.275 121 P C -1.297 176.055 177.300 0.087 0.000 1.227 121 P CA -0.429 62.660 63.100 -0.018 0.000 0.781 121 P CB 1.053 32.752 31.700 -0.002 0.000 0.906 122 V N 4.594 124.597 119.914 0.149 0.000 2.808 122 V HA 0.405 4.211 4.120 -0.523 0.000 0.308 122 V C -0.779 175.367 176.094 0.087 0.000 1.099 122 V CA -1.024 61.343 62.300 0.113 0.000 0.920 122 V CB 1.675 33.479 31.823 -0.031 0.000 1.014 122 V HN 0.300 nan 8.190 nan 0.000 0.425 123 I N 7.338 127.938 120.570 0.051 0.000 2.379 123 I HA 0.343 4.199 4.170 -0.523 0.000 0.290 123 I C 0.187 176.282 176.117 -0.038 0.000 1.063 123 I CA 0.291 61.550 61.300 -0.068 0.000 1.351 123 I CB 0.931 38.816 38.000 -0.193 0.000 1.410 123 I HN 0.446 nan 8.210 nan 0.000 0.505 124 M N 6.427 126.001 119.600 -0.043 0.000 2.364 124 M HA 0.361 4.527 4.480 -0.523 0.000 0.334 124 M C -0.276 175.996 176.300 -0.048 0.000 1.107 124 M CA -0.689 54.590 55.300 -0.034 0.000 0.988 124 M CB 2.048 34.635 32.600 -0.022 0.000 1.673 124 M HN 0.398 nan 8.290 nan 0.000 0.441 125 K N 2.800 123.177 120.400 -0.039 0.000 2.267 125 K HA 0.247 4.253 4.320 -0.523 0.000 0.282 125 K C -0.071 176.508 176.600 -0.035 0.000 1.078 125 K CA -0.302 55.959 56.287 -0.042 0.000 0.903 125 K CB 0.770 33.249 32.500 -0.035 0.000 1.111 125 K HN 0.778 nan 8.250 nan 0.000 0.475 126 T N 1.108 115.637 114.554 -0.041 0.000 2.813 126 T HA 0.105 4.141 4.350 -0.523 0.000 0.297 126 T C 1.068 175.751 174.700 -0.028 0.000 1.036 126 T CA -0.387 61.693 62.100 -0.034 0.000 1.044 126 T CB 0.950 69.793 68.868 -0.042 0.000 0.993 126 T HN 0.617 nan 8.240 nan 0.000 0.535 127 K N 0.690 121.077 120.400 -0.022 0.000 2.160 127 K HA -0.162 3.844 4.320 -0.523 0.000 0.206 127 K C 1.349 177.937 176.600 -0.021 0.000 1.047 127 K CA 2.018 58.294 56.287 -0.018 0.000 0.930 127 K CB -0.326 32.166 32.500 -0.014 0.000 0.720 127 K HN 0.693 nan 8.250 nan 0.000 0.450 128 D N -1.005 119.379 120.400 -0.027 0.000 2.363 128 D HA 0.022 4.348 4.640 -0.523 0.000 0.220 128 D C 1.154 177.434 176.300 -0.034 0.000 0.994 128 D CA 0.899 54.881 54.000 -0.030 0.000 0.890 128 D CB 0.204 40.983 40.800 -0.036 0.000 0.906 128 D HN 0.377 nan 8.370 nan 0.000 0.530 129 G N -0.136 108.642 108.800 -0.036 0.000 2.176 129 G HA2 -0.282 3.364 3.960 -0.523 0.000 0.232 129 G HA3 -0.282 3.364 3.960 -0.523 0.000 0.232 129 G C 0.231 175.101 174.900 -0.050 0.000 0.986 129 G CA -0.252 44.826 45.100 -0.037 0.000 0.643 129 G HN 0.344 nan 8.290 nan 0.000 0.522 130 K N 0.878 121.241 120.400 -0.062 0.000 2.143 130 K HA 0.438 4.444 4.320 -0.523 0.000 0.272 130 K C -0.964 175.583 176.600 -0.088 0.000 1.001 130 K CA -0.723 55.515 56.287 -0.082 0.000 0.915 130 K CB 0.785 33.224 32.500 -0.101 0.000 1.047 130 K HN 0.038 nan 8.250 nan 0.000 0.458 131 D N 2.963 123.300 120.400 -0.105 0.000 2.317 131 D HA 0.257 4.583 4.640 -0.523 0.000 0.252 131 D C -0.575 175.641 176.300 -0.141 0.000 1.174 131 D CA 0.076 54.005 54.000 -0.118 0.000 0.866 131 D CB 0.507 41.226 40.800 -0.136 0.000 1.127 131 D HN 0.194 nan 8.370 nan 0.000 0.467 132 L N 2.094 123.243 121.223 -0.122 0.000 2.401 132 L HA 0.364 4.390 4.340 -0.523 0.000 0.266 132 L C -0.644 176.170 176.870 -0.093 0.000 0.991 132 L CA -1.246 53.520 54.840 -0.123 0.000 0.818 132 L CB 2.171 44.165 42.059 -0.108 0.000 1.321 132 L HN 0.105 nan 8.230 nan 0.000 0.413 133 L N 1.985 123.155 121.223 -0.087 0.000 2.361 133 L HA 0.604 4.630 4.340 -0.523 0.000 0.278 133 L C 0.405 177.295 176.870 0.034 0.000 1.113 133 L CA 0.756 55.580 54.840 -0.027 0.000 0.849 133 L CB 0.745 42.800 42.059 -0.007 0.000 1.155 133 L HN 0.699 nan 8.230 nan 0.000 0.452 134 G N 3.754 112.609 108.800 0.091 0.000 3.302 134 G HA2 0.430 4.076 3.960 -0.523 0.000 0.170 134 G HA3 0.430 4.076 3.960 -0.523 0.000 0.170 134 G C -1.442 173.648 174.900 0.317 0.000 1.119 134 G CA 0.009 45.225 45.100 0.193 0.000 0.826 134 G HN 0.644 nan 8.290 nan 0.000 0.646 135 Y N -1.481 118.872 120.300 0.088 0.000 2.588 135 Y HA 0.771 5.007 4.550 -0.524 0.000 0.343 135 Y C -1.215 174.690 175.900 0.009 0.000 1.065 135 Y CA -1.556 56.595 58.100 0.084 0.000 1.038 135 Y CB 1.470 40.033 38.460 0.172 0.000 1.297 135 Y HN 0.377 nan 8.280 nan 0.000 0.467 136 I N 3.160 123.597 120.570 -0.222 0.000 2.321 136 I HA 0.147 4.003 4.170 -0.523 0.000 0.291 136 I C -0.640 175.273 176.117 -0.340 0.000 0.998 136 I CA -0.471 60.586 61.300 -0.406 0.000 1.227 136 I CB 1.081 38.814 38.000 -0.444 0.000 1.368 136 I HN 0.619 nan 8.210 nan 0.000 0.466 137 D N 7.238 127.351 120.400 -0.479 0.000 2.352 137 D HA 0.148 4.474 4.640 -0.523 0.000 0.245 137 D C 0.762 177.024 176.300 -0.064 0.000 1.224 137 D CA 0.007 53.919 54.000 -0.146 0.000 0.879 137 D CB 1.053 41.791 40.800 -0.103 0.000 1.057 137 D HN 0.481 nan 8.370 nan 0.000 0.491 138 M N 1.764 121.374 119.600 0.017 0.000 2.476 138 M HA -0.097 4.069 4.480 -0.523 0.000 0.262 138 M C 1.969 178.308 176.300 0.065 0.000 1.079 138 M CA 0.324 55.665 55.300 0.069 0.000 1.104 138 M CB 0.167 32.842 32.600 0.125 0.000 1.409 138 M HN 0.219 nan 8.290 nan 0.000 0.467 139 S N 0.286 116.016 115.700 0.050 0.000 2.368 139 S HA -0.106 4.050 4.470 -0.523 0.000 0.224 139 S C 2.051 176.670 174.600 0.032 0.000 1.029 139 S CA 2.006 60.231 58.200 0.043 0.000 0.988 139 S CB -0.284 62.942 63.200 0.043 0.000 0.838 139 S HN 0.643 nan 8.310 nan 0.000 0.462 140 T N -1.322 113.243 114.554 0.018 0.000 3.022 140 T HA 0.269 4.305 4.350 -0.523 0.000 0.250 140 T C 0.093 174.795 174.700 0.003 0.000 1.060 140 T CA 0.167 62.272 62.100 0.008 0.000 1.013 140 T CB -0.248 68.618 68.868 -0.002 0.000 0.982 140 T HN 0.394 nan 8.240 nan 0.000 0.508 141 E N 0.173 120.376 120.200 0.004 0.000 2.320 141 E HA -0.104 3.932 4.350 -0.523 0.000 0.234 141 E C -1.003 175.575 176.600 -0.036 0.000 1.183 141 E CA -0.058 56.349 56.400 0.010 0.000 0.713 141 E CB -2.049 27.689 29.700 0.062 0.000 1.226 141 E HN 0.445 nan 8.360 nan 0.000 0.382 142 V N 0.279 120.135 119.914 -0.097 0.000 2.540 142 V HA 0.712 4.518 4.120 -0.523 0.000 0.302 142 V C 0.270 176.226 176.094 -0.231 0.000 1.035 142 V CA -0.242 61.985 62.300 -0.122 0.000 0.873 142 V CB 1.926 33.692 31.823 -0.096 0.000 0.992 142 V HN 0.362 nan 8.190 nan 0.000 0.428 143 A N 3.644 126.347 122.820 -0.194 0.000 2.305 143 A HA 0.973 4.979 4.320 -0.523 0.000 0.322 143 A C -0.038 177.451 177.584 -0.157 0.000 1.187 143 A CA -0.084 51.816 52.037 -0.230 0.000 0.825 143 A CB 1.219 20.127 19.000 -0.154 0.000 1.164 143 A HN 1.486 nan 8.150 nan 0.000 0.498 144 A N 1.192 123.926 122.820 -0.143 0.000 2.515 144 A HA 0.799 4.805 4.320 -0.523 0.000 0.298 144 A C -1.131 176.538 177.584 0.141 0.000 1.059 144 A CA -0.508 51.544 52.037 0.026 0.000 0.698 144 A CB 1.629 20.687 19.000 0.098 0.000 1.289 144 A HN 2.076 nan 8.150 nan 0.000 0.404 145 V N 0.375 120.356 119.914 0.111 0.000 3.087 145 V HA 0.832 4.638 4.120 -0.523 0.000 0.306 145 V C 0.105 176.246 176.094 0.078 0.000 1.187 145 V CA 0.306 62.669 62.300 0.104 0.000 0.999 145 V CB 2.328 34.178 31.823 0.046 0.000 1.049 145 V HN 1.682 nan 8.190 nan 0.000 0.431 146 G N 2.485 111.325 108.800 0.067 0.000 2.356 146 G HA2 0.663 4.309 3.960 -0.523 0.000 0.322 146 G HA3 0.663 4.309 3.960 -0.523 0.000 0.322 146 G C -1.402 173.500 174.900 0.003 0.000 1.125 146 G CA -0.394 44.734 45.100 0.047 0.000 0.885 146 G HN 1.224 nan 8.290 nan 0.000 0.467 147 V N 1.229 121.140 119.914 -0.004 0.000 2.924 147 V HA 0.538 4.344 4.120 -0.523 0.000 0.300 147 V C 0.270 176.352 176.094 -0.020 0.000 1.227 147 V CA 0.010 62.290 62.300 -0.034 0.000 0.954 147 V CB 1.858 33.646 31.823 -0.058 0.000 1.055 147 V HN 1.428 nan 8.190 nan 0.000 0.429 148 S N 4.309 119.993 115.700 -0.028 0.000 3.614 148 S HA -0.157 3.999 4.470 -0.523 0.000 0.360 148 S C 1.334 175.935 174.600 0.002 0.000 1.023 148 S CA 1.552 59.742 58.200 -0.017 0.000 1.114 148 S CB -1.451 61.735 63.200 -0.023 0.000 0.907 148 S HN 2.718 nan 8.310 nan 0.000 0.470 149 G N -0.452 108.356 108.800 0.013 0.000 2.199 149 G HA2 -0.297 3.349 3.960 -0.523 0.000 0.254 149 G HA3 -0.297 3.349 3.960 -0.523 0.000 0.254 149 G C -0.162 174.758 174.900 0.033 0.000 0.982 149 G CA 0.738 45.853 45.100 0.026 0.000 0.632 149 G HN 0.683 nan 8.290 nan 0.000 0.529 150 K N 0.480 120.896 120.400 0.027 0.000 2.385 150 K HA 0.629 4.635 4.320 -0.523 0.000 0.248 150 K C 0.151 176.774 176.600 0.039 0.000 0.955 150 K CA -0.094 56.212 56.287 0.031 0.000 0.816 150 K CB 1.999 34.510 32.500 0.018 0.000 1.250 150 K HN 0.378 nan 8.250 nan 0.000 0.434 151 S N 0.866 116.594 115.700 0.048 0.000 2.586 151 S HA 0.322 4.478 4.470 -0.523 0.000 0.274 151 S C -0.406 174.216 174.600 0.036 0.000 1.281 151 S CA -0.732 57.503 58.200 0.058 0.000 1.035 151 S CB 1.136 64.387 63.200 0.084 0.000 0.962 151 S HN 0.526 nan 8.310 nan 0.000 0.512 152 E N 1.155 121.375 120.200 0.034 0.000 2.222 152 E HA 0.374 4.410 4.350 -0.523 0.000 0.267 152 E C -0.722 175.888 176.600 0.017 0.000 0.884 152 E CA -0.716 55.694 56.400 0.017 0.000 0.764 152 E CB 1.893 31.596 29.700 0.006 0.000 1.169 152 E HN 0.811 nan 8.360 nan 0.000 0.413 153 Q N 0.413 120.215 119.800 0.005 0.000 2.451 153 Q HA 0.737 4.763 4.340 -0.523 0.000 0.281 153 Q C -1.377 174.613 176.000 -0.017 0.000 1.099 153 Q CA -0.948 54.849 55.803 -0.009 0.000 0.806 153 Q CB 2.121 30.853 28.738 -0.011 0.000 1.419 153 Q HN 0.260 nan 8.270 nan 0.000 0.427 154 V N 0.434 120.330 119.914 -0.030 0.000 2.760 154 V HA 0.853 4.659 4.120 -0.523 0.000 0.309 154 V C -0.905 175.171 176.094 -0.031 0.000 1.077 154 V CA -0.392 61.893 62.300 -0.024 0.000 0.910 154 V CB 1.544 33.355 31.823 -0.020 0.000 1.008 154 V HN 0.994 nan 8.190 nan 0.000 0.424 155 A N 2.731 125.541 122.820 -0.017 0.000 2.435 155 A HA 1.062 5.068 4.320 -0.523 0.000 0.296 155 A C 0.368 177.955 177.584 0.005 0.000 1.147 155 A CA 0.006 52.036 52.037 -0.012 0.000 0.775 155 A CB 1.586 20.579 19.000 -0.011 0.000 1.340 155 A HN 2.331 nan 8.150 nan 0.000 0.427 156 G N -0.454 108.356 108.800 0.016 0.000 2.568 156 G HA2 0.242 3.888 3.960 -0.523 0.000 0.222 156 G HA3 0.242 3.888 3.960 -0.523 0.000 0.222 156 G C 1.164 176.089 174.900 0.041 0.000 1.321 156 G CA 0.566 45.682 45.100 0.026 0.000 0.893 156 G HN 2.061 nan 8.290 nan 0.000 0.569 157 G N 0.660 109.482 108.800 0.037 0.000 2.513 157 G HA2 -0.013 3.633 3.960 -0.523 0.000 0.219 157 G HA3 -0.013 3.633 3.960 -0.523 0.000 0.219 157 G C 0.253 175.185 174.900 0.054 0.000 1.160 157 G CA 2.432 47.558 45.100 0.043 0.000 0.767 157 G HN 0.760 nan 8.290 nan 0.000 0.571 158 P HA -0.091 nan 4.420 nan 0.000 0.218 158 P C 2.103 179.439 177.300 0.059 0.000 1.148 158 P CA 1.039 64.164 63.100 0.042 0.000 0.822 158 P CB -0.254 31.461 31.700 0.024 0.000 0.784 159 I N -2.682 117.927 120.570 0.065 0.000 2.454 159 I HA -0.230 3.626 4.170 -0.523 0.000 0.254 159 I C 1.662 177.897 176.117 0.198 0.000 1.156 159 I CA 1.512 62.857 61.300 0.074 0.000 1.433 159 I CB -0.848 37.163 38.000 0.020 0.000 1.082 159 I HN -0.133 nan 8.210 nan 0.000 0.432 160 Q N 1.278 121.213 119.800 0.225 0.000 2.226 160 Q HA -0.169 3.857 4.340 -0.523 0.000 0.204 160 Q C 1.256 177.373 176.000 0.196 0.000 0.975 160 Q CA 1.471 57.420 55.803 0.244 0.000 0.866 160 Q CB -0.430 28.380 28.738 0.119 0.000 0.915 160 Q HN 0.680 nan 8.270 nan 0.000 0.440 161 D N -0.666 119.819 120.400 0.142 0.000 2.360 161 D HA 0.102 4.428 4.640 -0.523 0.000 0.210 161 D C 0.437 176.812 176.300 0.125 0.000 1.047 161 D CA 0.136 54.206 54.000 0.116 0.000 0.854 161 D CB 0.286 41.130 40.800 0.075 0.000 0.936 161 D HN 0.241 nan 8.370 nan 0.000 0.514 162 M N 0.692 120.371 119.600 0.131 0.000 2.242 162 M HA 0.117 4.283 4.480 -0.523 0.000 0.344 162 M C -0.203 176.195 176.300 0.162 0.000 1.140 162 M CA -0.664 54.699 55.300 0.104 0.000 1.160 162 M CB 1.085 33.714 32.600 0.048 0.000 1.491 162 M HN -0.271 nan 8.290 nan 0.000 0.459 163 L N 3.277 124.596 121.223 0.161 0.000 2.410 163 L HA 0.314 4.339 4.340 -0.523 0.000 0.273 163 L C 0.063 177.136 176.870 0.337 0.000 1.152 163 L CA 0.131 55.131 54.840 0.267 0.000 0.855 163 L CB 0.456 42.658 42.059 0.237 0.000 1.129 163 L HN 0.541 nan 8.230 nan 0.000 0.463 164 V N 1.819 121.946 119.914 0.356 0.000 3.155 164 V HA 0.673 4.479 4.120 -0.523 0.000 0.313 164 V C -0.885 175.117 176.094 -0.154 0.000 1.162 164 V CA -1.204 61.183 62.300 0.144 0.000 1.048 164 V CB 2.098 33.859 31.823 -0.103 0.000 1.092 164 V HN 0.483 nan 8.190 nan 0.000 0.447 165 L N 1.720 122.547 121.223 -0.659 0.000 2.289 165 L HA 0.741 4.767 4.340 -0.523 0.000 0.285 165 L C -1.039 175.390 176.870 -0.736 0.000 1.049 165 L CA 0.007 54.242 54.840 -1.009 0.000 0.804 165 L CB 0.608 41.915 42.059 -1.253 0.000 1.195 165 L HN 0.663 nan 8.230 nan 0.000 0.428 166 F N 3.176 122.941 119.950 -0.307 0.000 2.546 166 F HA 0.591 4.803 4.527 -0.524 0.000 0.320 166 F C 0.237 175.940 175.800 -0.162 0.000 1.076 166 F CA -0.783 57.109 58.000 -0.180 0.000 0.928 166 F CB 1.463 40.359 39.000 -0.173 0.000 1.189 166 F HN 0.288 nan 8.300 nan 0.000 0.465 167 R N 1.611 122.127 120.500 0.027 0.000 2.248 167 R HA 0.166 4.192 4.340 -0.523 0.000 0.328 167 R C -0.428 175.808 176.300 -0.107 0.000 1.067 167 R CA -0.419 55.594 56.100 -0.145 0.000 0.924 167 R CB 0.122 30.172 30.300 -0.417 0.000 1.013 167 R HN 0.394 nan 8.270 nan 0.000 0.454 168 N N 3.045 121.559 118.700 -0.310 0.000 2.422 168 N HA 0.047 4.473 4.740 -0.523 0.000 0.266 168 N C 0.360 175.854 175.510 -0.027 0.000 1.007 168 N CA -0.274 52.551 53.050 -0.376 0.000 0.941 168 N CB 1.699 39.571 38.487 -1.026 0.000 1.115 168 N HN 0.467 nan 8.380 nan 0.000 0.492 169 V N 0.637 120.643 119.914 0.153 0.000 3.342 169 V HA 0.401 4.207 4.120 -0.523 0.000 0.322 169 V C 0.364 176.744 176.094 0.476 0.000 1.370 169 V CA 0.086 62.620 62.300 0.388 0.000 1.170 169 V CB -0.762 31.298 31.823 0.395 0.000 1.101 169 V HN 0.390 nan 8.190 nan 0.000 0.442 170 K N 1.001 121.592 120.400 0.318 0.000 2.350 170 K HA 0.824 4.830 4.320 -0.523 0.000 0.241 170 K C 0.021 176.432 176.600 -0.315 0.000 0.994 170 K CA -0.387 55.988 56.287 0.146 0.000 0.839 170 K CB 2.412 34.970 32.500 0.096 0.000 1.244 170 K HN 0.279 nan 8.250 nan 0.000 0.443 171 A N 2.478 124.838 122.820 -0.767 0.000 2.561 171 A HA 0.162 4.168 4.320 -0.523 0.000 0.234 171 A C -2.203 175.046 177.584 -0.559 0.000 1.055 171 A CA -0.576 50.787 52.037 -1.123 0.000 0.756 171 A CB -0.761 17.865 19.000 -0.623 0.000 0.986 171 A HN 0.318 nan 8.150 nan 0.000 0.505 172 P HA 0.185 nan 4.420 nan 0.000 0.266 172 P C -2.283 174.776 177.300 -0.402 0.000 1.193 172 P CA -0.465 62.123 63.100 -0.854 0.000 0.770 172 P CB -0.217 30.777 31.700 -1.178 0.000 0.836 173 P HA 0.240 nan 4.420 nan 0.000 0.272 173 P C -0.409 176.810 177.300 -0.135 0.000 1.230 173 P CA 0.014 63.039 63.100 -0.125 0.000 0.788 173 P CB 0.769 32.441 31.700 -0.046 0.000 0.949 174 K N -0.555 119.790 120.400 -0.091 0.000 2.372 174 K HA 0.594 4.600 4.320 -0.523 0.000 0.251 174 K C 0.303 176.875 176.600 -0.047 0.000 1.055 174 K CA -0.589 55.652 56.287 -0.076 0.000 0.879 174 K CB 1.287 33.742 32.500 -0.076 0.000 1.384 174 K HN 0.635 nan 8.250 nan 0.000 0.465 175 G N 1.034 109.811 108.800 -0.039 0.000 2.160 175 G HA2 -0.195 3.451 3.960 -0.523 0.000 0.251 175 G HA3 -0.195 3.451 3.960 -0.523 0.000 0.251 175 G C 0.033 174.922 174.900 -0.018 0.000 1.008 175 G CA 0.698 45.782 45.100 -0.026 0.000 0.724 175 G HN 0.452 nan 8.290 nan 0.000 0.514 176 I N -3.628 116.932 120.570 -0.018 0.000 3.023 176 I HA 0.847 4.703 4.170 -0.523 0.000 0.312 176 I C -0.479 175.641 176.117 0.005 0.000 1.056 176 I CA -1.456 59.842 61.300 -0.004 0.000 1.033 176 I CB 1.782 39.783 38.000 0.002 0.000 1.233 176 I HN -0.200 nan 8.210 nan 0.000 0.462 177 K N 3.037 123.453 120.400 0.027 0.000 2.182 177 K HA 0.513 4.519 4.320 -0.523 0.000 0.262 177 K C -0.540 176.119 176.600 0.099 0.000 0.957 177 K CA -0.893 55.424 56.287 0.050 0.000 0.842 177 K CB 2.282 34.818 32.500 0.060 0.000 1.099 177 K HN 0.482 nan 8.250 nan 0.000 0.438 178 I N 3.169 123.805 120.570 0.111 0.000 2.471 178 I HA -0.010 3.846 4.170 -0.523 0.000 0.286 178 I C 0.983 177.306 176.117 0.344 0.000 1.079 178 I CA 0.120 61.524 61.300 0.172 0.000 1.398 178 I CB 0.150 38.225 38.000 0.125 0.000 1.403 178 I HN 0.651 nan 8.210 nan 0.000 0.530 179 Y N 3.611 124.003 120.300 0.153 0.000 2.444 179 Y HA 0.197 4.435 4.550 -0.518 0.000 0.252 179 Y C 0.589 176.437 175.900 -0.086 0.000 1.091 179 Y CA -0.172 57.986 58.100 0.097 0.000 1.276 179 Y CB 0.530 38.993 38.460 0.006 0.000 1.170 179 Y HN 0.470 nan 8.280 nan 0.000 0.517 180 D N 1.554 121.981 120.400 0.044 0.000 2.302 180 D HA 0.059 4.385 4.640 -0.523 0.000 0.248 180 D C -0.680 175.612 176.300 -0.013 0.000 1.094 180 D CA -0.024 53.956 54.000 -0.032 0.000 0.897 180 D CB 0.851 41.694 40.800 0.071 0.000 1.200 180 D HN 0.182 nan 8.370 nan 0.000 0.429 181 D N 0.870 121.245 120.400 -0.043 0.000 2.424 181 D HA 0.035 4.361 4.640 -0.523 0.000 0.244 181 D C 0.031 176.352 176.300 0.035 0.000 1.134 181 D CA 0.514 54.538 54.000 0.039 0.000 0.881 181 D CB 0.645 41.467 40.800 0.035 0.000 1.191 181 D HN 0.095 nan 8.370 nan 0.000 0.445 182 T N 2.644 117.177 114.554 -0.035 0.000 2.727 182 T HA 0.200 4.236 4.350 -0.523 0.000 0.298 182 T C -0.262 174.335 174.700 -0.172 0.000 0.942 182 T CA -0.447 61.638 62.100 -0.024 0.000 0.997 182 T CB 0.176 69.043 68.868 -0.001 0.000 0.917 182 T HN 0.201 nan 8.240 nan 0.000 0.487 183 W N 3.662 125.004 121.300 0.070 0.000 2.376 183 W HA 0.558 4.906 4.660 -0.520 0.000 0.312 183 W C -0.251 176.288 176.519 0.034 0.000 1.060 183 W CA -1.024 56.360 57.345 0.065 0.000 1.221 183 W CB 0.827 30.335 29.460 0.080 0.000 1.281 183 W HN 0.406 nan 8.180 nan 0.000 0.456 184 L N 4.964 126.312 121.223 0.208 0.000 2.305 184 L HA 0.356 4.382 4.340 -0.523 0.000 0.281 184 L C -0.028 176.883 176.870 0.068 0.000 1.085 184 L CA 0.200 55.090 54.840 0.084 0.000 0.813 184 L CB 0.280 42.323 42.059 -0.028 0.000 1.157 184 L HN 0.304 nan 8.230 nan 0.000 0.436 185 D N 6.132 126.550 120.400 0.029 0.000 2.255 185 D HA 0.544 4.870 4.640 -0.523 0.000 0.249 185 D C -0.256 175.962 176.300 -0.138 0.000 1.078 185 D CA 0.102 54.075 54.000 -0.045 0.000 0.896 185 D CB 1.715 42.494 40.800 -0.035 0.000 1.194 185 D HN 0.629 nan 8.370 nan 0.000 0.429 186 L N -1.731 119.344 121.223 -0.247 0.000 2.963 186 L HA 0.621 4.647 4.340 -0.523 0.000 0.273 186 L C -1.606 175.142 176.870 -0.203 0.000 1.078 186 L CA -1.028 53.663 54.840 -0.247 0.000 0.970 186 L CB 1.917 43.781 42.059 -0.326 0.000 1.564 186 L HN 0.056 nan 8.230 nan 0.000 0.381 187 K N -0.008 120.373 120.400 -0.033 0.000 2.443 187 K HA 0.382 4.388 4.320 -0.523 0.000 0.251 187 K C -1.691 175.158 176.600 0.415 0.000 0.972 187 K CA -0.894 55.533 56.287 0.233 0.000 0.833 187 K CB 2.262 34.886 32.500 0.206 0.000 1.317 187 K HN 0.551 nan 8.250 nan 0.000 0.441 188 Y N 2.432 122.992 120.300 0.434 0.000 2.944 188 Y HA -0.264 3.971 4.550 -0.525 0.000 0.340 188 Y C 0.666 176.673 175.900 0.178 0.000 1.275 188 Y CA 1.411 59.686 58.100 0.293 0.000 1.590 188 Y CB 0.044 38.579 38.460 0.126 0.000 1.218 188 Y HN 0.715 nan 8.280 nan 0.000 0.576 189 R N 1.478 121.765 120.500 -0.355 0.000 3.989 189 R HA -0.267 3.759 4.340 -0.523 0.000 0.377 189 R C -0.509 175.751 176.300 -0.067 0.000 1.158 189 R CA 0.993 56.915 56.100 -0.296 0.000 1.035 189 R CB -1.617 28.468 30.300 -0.358 0.000 1.557 189 R HN 0.677 nan 8.270 nan 0.000 0.551 190 D N 1.105 121.512 120.400 0.012 0.000 2.390 190 D HA 0.074 4.400 4.640 -0.523 0.000 0.236 190 D C -2.123 174.182 176.300 0.008 0.000 1.189 190 D CA -1.169 52.838 54.000 0.012 0.000 0.887 190 D CB 0.278 41.078 40.800 -0.000 0.000 1.198 190 D HN -0.059 nan 8.370 nan 0.000 0.444 191 P HA -0.040 nan 4.420 nan 0.000 0.264 191 P C -0.170 177.148 177.300 0.029 0.000 1.183 191 P CA -0.029 63.084 63.100 0.022 0.000 0.763 191 P CB 0.143 31.845 31.700 0.004 0.000 0.807 192 F N 6.567 126.486 119.950 -0.051 0.000 2.541 192 F HA 0.151 4.359 4.527 -0.531 0.000 0.378 192 F C -1.220 174.531 175.800 -0.082 0.000 1.068 192 F CA -1.819 56.144 58.000 -0.062 0.000 1.199 192 F CB 0.237 39.202 39.000 -0.058 0.000 1.091 192 F HN 0.307 nan 8.300 nan 0.000 0.555 193 P HA 0.113 nan 4.420 nan 0.000 0.237 193 P C 0.426 177.441 177.300 -0.473 0.000 1.723 193 P CA 0.355 63.149 63.100 -0.510 0.000 0.882 193 P CB -0.045 31.372 31.700 -0.472 0.000 1.810 194 A N 1.874 124.547 122.820 -0.246 0.000 1.917 194 A HA -0.182 3.824 4.320 -0.523 0.000 0.219 194 A C 2.287 179.814 177.584 -0.095 0.000 1.182 194 A CA 2.023 54.031 52.037 -0.049 0.000 0.633 194 A CB -1.261 17.831 19.000 0.153 0.000 0.819 194 A HN 0.358 nan 8.150 nan 0.000 0.448 195 A N -0.929 121.840 122.820 -0.084 0.000 2.070 195 A HA -0.116 3.890 4.320 -0.523 0.000 0.220 195 A C 2.024 179.553 177.584 -0.091 0.000 1.159 195 A CA 1.174 53.168 52.037 -0.071 0.000 0.656 195 A CB -0.360 18.606 19.000 -0.056 0.000 0.800 195 A HN 0.441 nan 8.150 nan 0.000 0.453 196 R N -0.440 119.980 120.500 -0.133 0.000 2.313 196 R HA 0.024 4.050 4.340 -0.523 0.000 0.199 196 R C -0.460 175.764 176.300 -0.127 0.000 0.958 196 R CA 0.568 56.591 56.100 -0.130 0.000 1.047 196 R CB -0.779 29.427 30.300 -0.156 0.000 0.955 196 R HN 0.763 nan 8.270 nan 0.000 0.481 197 N N 0.731 119.352 118.700 -0.132 0.000 2.699 197 N HA -0.107 4.319 4.740 -0.523 0.000 0.257 197 N C -2.705 172.736 175.510 -0.116 0.000 1.077 197 N CA -0.054 52.932 53.050 -0.107 0.000 0.702 197 N CB -0.764 37.685 38.487 -0.064 0.000 0.886 197 N HN 0.233 nan 8.380 nan 0.000 0.549 198 P HA 0.064 nan 4.420 nan 0.000 0.269 198 P C 0.074 177.439 177.300 0.108 0.000 1.209 198 P CA 0.007 63.020 63.100 -0.145 0.000 0.776 198 P CB 0.803 32.268 31.700 -0.391 0.000 0.876 199 I N 1.719 122.371 120.570 0.136 0.000 2.379 199 I HA 0.179 4.035 4.170 -0.523 0.000 0.290 199 I C 0.955 177.279 176.117 0.346 0.000 1.063 199 I CA -0.437 60.959 61.300 0.160 0.000 1.351 199 I CB 0.234 38.179 38.000 -0.091 0.000 1.410 199 I HN 0.371 nan 8.210 nan 0.000 0.505 200 A N 6.132 129.094 122.820 0.237 0.000 2.309 200 A HA 0.670 4.676 4.320 -0.523 0.000 0.298 200 A C 0.559 178.044 177.584 -0.165 0.000 1.165 200 A CA -0.596 51.411 52.037 -0.051 0.000 0.821 200 A CB 0.609 19.509 19.000 -0.166 0.000 1.102 200 A HN 0.849 nan 8.150 nan 0.000 0.500 201 A N 1.657 124.227 122.820 -0.417 0.000 2.573 201 A HA 0.425 4.431 4.320 -0.523 0.000 0.250 201 A C 1.690 178.590 177.584 -1.139 0.000 1.049 201 A CA 0.985 52.361 52.037 -1.102 0.000 0.767 201 A CB -0.970 17.606 19.000 -0.707 0.000 0.965 201 A HN 2.751 nan 8.150 nan 0.000 0.514 202 G N 1.726 109.334 108.800 -1.986 0.000 2.189 202 G HA2 0.073 3.719 3.960 -0.523 0.000 0.267 202 G HA3 0.073 3.719 3.960 -0.523 0.000 0.267 202 G C 1.769 176.411 174.900 -0.429 0.000 0.975 202 G CA 1.072 45.606 45.100 -0.943 0.000 0.644 202 G HN 2.827 nan 8.290 nan 0.000 0.537 203 G N -0.888 107.716 108.800 -0.327 0.000 2.225 203 G HA2 0.005 3.651 3.960 -0.523 0.000 0.267 203 G HA3 0.005 3.651 3.960 -0.523 0.000 0.267 203 G C 0.267 175.204 174.900 0.062 0.000 1.024 203 G CA 1.746 46.843 45.100 -0.005 0.000 0.784 203 G HN 2.110 nan 8.290 nan 0.000 0.507 204 R N -2.312 118.206 120.500 0.028 0.000 2.733 204 R HA 0.691 4.717 4.340 -0.523 0.000 0.272 204 R C -0.380 175.802 176.300 -0.197 0.000 1.029 204 R CA -1.277 54.847 56.100 0.041 0.000 0.888 204 R CB 0.956 31.208 30.300 -0.079 0.000 1.251 204 R HN 0.066 nan 8.270 nan 0.000 0.464 205 K N 0.948 120.991 120.400 -0.595 0.000 2.436 205 K HA 0.192 4.198 4.320 -0.523 0.000 0.275 205 K C 0.294 176.646 176.600 -0.414 0.000 0.999 205 K CA -0.170 55.666 56.287 -0.752 0.000 0.980 205 K CB 0.905 32.930 32.500 -0.792 0.000 0.919 205 K HN 0.465 nan 8.250 nan 0.000 0.484 206 V N -0.551 119.138 119.914 -0.375 0.000 2.975 206 V HA 0.336 4.142 4.120 -0.523 0.000 0.318 206 V C -0.176 175.768 176.094 -0.251 0.000 1.077 206 V CA -0.936 61.191 62.300 -0.288 0.000 1.000 206 V CB 1.538 33.190 31.823 -0.285 0.000 1.066 206 V HN 0.700 nan 8.190 nan 0.000 0.452 207 K N 2.670 122.949 120.400 -0.202 0.000 2.171 207 K HA 0.338 4.344 4.320 -0.523 0.000 0.274 207 K C 0.377 176.876 176.600 -0.168 0.000 1.110 207 K CA 0.105 56.291 56.287 -0.167 0.000 0.952 207 K CB 0.012 32.433 32.500 -0.131 0.000 1.309 207 K HN 1.102 nan 8.250 nan 0.000 0.414 208 S N 2.201 117.791 115.700 -0.184 0.000 2.693 208 S HA 0.141 4.297 4.470 -0.523 0.000 0.276 208 S C 0.756 175.264 174.600 -0.153 0.000 1.192 208 S CA -0.649 57.436 58.200 -0.193 0.000 0.994 208 S CB 1.261 64.311 63.200 -0.250 0.000 1.012 208 S HN 0.526 nan 8.310 nan 0.000 0.550 209 D N 1.014 121.324 120.400 -0.150 0.000 2.182 209 D HA -0.117 4.209 4.640 -0.523 0.000 0.201 209 D C 1.188 177.431 176.300 -0.096 0.000 0.986 209 D CA 1.543 55.477 54.000 -0.111 0.000 0.847 209 D CB -0.311 40.428 40.800 -0.102 0.000 0.942 209 D HN 0.868 nan 8.370 nan 0.000 0.467 210 D N -0.768 119.563 120.400 -0.115 0.000 2.336 210 D HA 0.047 4.373 4.640 -0.523 0.000 0.229 210 D C 1.435 177.687 176.300 -0.081 0.000 1.061 210 D CA 0.853 54.801 54.000 -0.087 0.000 0.875 210 D CB -0.066 40.683 40.800 -0.085 0.000 0.904 210 D HN 0.222 nan 8.370 nan 0.000 0.525 211 G N -0.014 108.731 108.800 -0.091 0.000 2.176 211 G HA2 -0.243 3.403 3.960 -0.523 0.000 0.253 211 G HA3 -0.243 3.403 3.960 -0.523 0.000 0.253 211 G C 0.409 175.254 174.900 -0.091 0.000 0.979 211 G CA 0.570 45.621 45.100 -0.081 0.000 0.641 211 G HN 0.840 nan 8.290 nan 0.000 0.530 212 T N -1.677 112.810 114.554 -0.112 0.000 2.940 212 T HA 0.677 4.713 4.350 -0.523 0.000 0.288 212 T C -0.379 174.224 174.700 -0.161 0.000 1.033 212 T CA -0.726 61.300 62.100 -0.123 0.000 1.033 212 T CB 2.431 71.230 68.868 -0.115 0.000 1.079 212 T HN 0.073 nan 8.240 nan 0.000 0.496 213 E N 2.438 122.535 120.200 -0.172 0.000 2.223 213 E HA 0.387 4.423 4.350 -0.523 0.000 0.282 213 E C -0.082 176.350 176.600 -0.281 0.000 1.046 213 E CA -0.124 56.138 56.400 -0.230 0.000 0.857 213 E CB 0.998 30.564 29.700 -0.223 0.000 1.055 213 E HN 0.842 nan 8.360 nan 0.000 0.409 214 M N 0.446 119.841 119.600 -0.341 0.000 2.470 214 M HA 0.478 4.644 4.480 -0.523 0.000 0.285 214 M C -1.237 174.799 176.300 -0.440 0.000 1.213 214 M CA -0.901 54.186 55.300 -0.355 0.000 0.901 214 M CB 1.364 33.806 32.600 -0.263 0.000 1.718 214 M HN -0.024 nan 8.290 nan 0.000 0.469 215 F N 1.870 121.666 119.950 -0.257 0.000 2.518 215 F HA 0.352 4.532 4.527 -0.579 0.000 0.359 215 F C 0.370 175.845 175.800 -0.541 0.000 1.118 215 F CA 0.528 58.261 58.000 -0.446 0.000 1.287 215 F CB 0.675 39.377 39.000 -0.497 0.000 1.132 215 F HN 0.546 nan 8.300 nan 0.000 0.587 216 Q N 2.850 122.404 119.800 -0.409 0.000 2.321 216 Q HA 0.383 4.409 4.340 -0.523 0.000 0.270 216 Q C -1.632 174.182 176.000 -0.311 0.000 1.032 216 Q CA -0.846 54.781 55.803 -0.293 0.000 0.784 216 Q CB 2.279 30.882 28.738 -0.225 0.000 1.264 216 Q HN 0.527 nan 8.270 nan 0.000 0.448 217 Y N -0.019 120.409 120.300 0.212 0.000 2.420 217 Y HA 0.348 4.601 4.550 -0.495 0.000 0.334 217 Y C 0.276 176.336 175.900 0.266 0.000 1.094 217 Y CA -1.092 57.154 58.100 0.242 0.000 1.126 217 Y CB 1.158 39.813 38.460 0.325 0.000 1.217 217 Y HN 0.285 nan 8.280 nan 0.000 0.462 218 V N 3.211 123.379 119.914 0.424 0.000 2.479 218 V HA 0.466 4.272 4.120 -0.523 0.000 0.281 218 V C 0.243 176.665 176.094 0.546 0.000 1.031 218 V CA -0.110 62.444 62.300 0.422 0.000 1.038 218 V CB -0.170 31.837 31.823 0.307 0.000 0.981 218 V HN 0.857 nan 8.190 nan 0.000 0.478 219 A N 5.721 128.938 122.820 0.662 0.000 2.423 219 A HA 0.946 4.952 4.320 -0.523 0.000 0.304 219 A C -1.272 176.870 177.584 0.931 0.000 1.104 219 A CA -0.671 51.869 52.037 0.838 0.000 0.757 219 A CB 1.760 21.223 19.000 0.770 0.000 1.313 219 A HN 0.786 nan 8.150 nan 0.000 0.423 220 L N 0.469 122.145 121.223 0.754 0.000 2.410 220 L HA 0.869 4.895 4.340 -0.523 0.000 0.270 220 L C -1.487 175.438 176.870 0.091 0.000 0.983 220 L CA -0.162 54.784 54.840 0.176 0.000 0.822 220 L CB 1.625 43.468 42.059 -0.361 0.000 1.285 220 L HN 0.822 nan 8.230 nan 0.000 0.409 221 W N 4.132 125.058 121.300 -0.623 0.000 2.967 221 W HA 0.629 4.974 4.660 -0.524 0.000 0.342 221 W C -1.676 174.404 176.519 -0.732 0.000 1.162 221 W CA -0.970 55.939 57.345 -0.727 0.000 1.085 221 W CB 1.548 30.099 29.460 -1.515 0.000 1.460 221 W HN 0.384 nan 8.180 nan 0.000 0.584 222 Y N 2.227 122.070 120.300 -0.762 0.000 2.373 222 Y HA 0.356 4.594 4.550 -0.521 0.000 0.336 222 Y C -0.349 174.923 175.900 -1.047 0.000 0.979 222 Y CA -0.908 56.775 58.100 -0.695 0.000 1.080 222 Y CB 1.801 40.007 38.460 -0.424 0.000 1.190 222 Y HN 0.301 nan 8.280 nan 0.000 0.446 223 E N 2.518 122.319 120.200 -0.664 0.000 2.275 223 E HA 0.356 4.392 4.350 -0.523 0.000 0.270 223 E C -0.909 175.482 176.600 -0.347 0.000 0.882 223 E CA -1.045 54.928 56.400 -0.711 0.000 0.758 223 E CB 1.245 30.526 29.700 -0.698 0.000 1.195 223 E HN 0.708 nan 8.360 nan 0.000 0.419 224 H N 1.935 120.929 119.070 -0.127 0.000 2.594 224 H HA -0.250 3.991 4.556 -0.524 0.000 0.316 224 H C 1.012 176.328 175.328 -0.019 0.000 1.107 224 H CA 1.151 57.185 56.048 -0.024 0.000 1.133 224 H CB -1.538 28.256 29.762 0.054 0.000 1.459 224 H HN 1.288 nan 8.280 nan 0.000 0.411 225 G N -0.190 108.615 108.800 0.008 0.000 2.179 225 G HA2 -0.338 3.308 3.960 -0.523 0.000 0.260 225 G HA3 -0.338 3.308 3.960 -0.523 0.000 0.260 225 G C 0.107 175.010 174.900 0.005 0.000 0.977 225 G CA 0.777 45.893 45.100 0.028 0.000 0.641 225 G HN 0.736 nan 8.290 nan 0.000 0.533 226 Q N 1.270 121.013 119.800 -0.096 0.000 2.316 226 Q HA 0.651 4.677 4.340 -0.523 0.000 0.264 226 Q C -2.543 173.163 176.000 -0.491 0.000 0.987 226 Q CA -2.460 53.185 55.803 -0.263 0.000 0.852 226 Q CB 2.469 30.961 28.738 -0.411 0.000 1.287 226 Q HN 0.227 nan 8.270 nan 0.000 0.448 227 P HA 0.111 nan 4.420 nan 0.000 0.276 227 P C -1.037 175.774 177.300 -0.815 0.000 1.230 227 P CA -0.203 62.292 63.100 -1.009 0.000 0.776 227 P CB 1.051 32.234 31.700 -0.861 0.000 0.888 228 V N 4.481 123.937 119.914 -0.764 0.000 2.482 228 V HA 0.283 4.089 4.120 -0.523 0.000 0.295 228 V C -0.066 175.921 176.094 -0.179 0.000 1.026 228 V CA -0.511 61.559 62.300 -0.383 0.000 0.856 228 V CB 0.874 32.591 31.823 -0.178 0.000 1.001 228 V HN 0.330 nan 8.190 nan 0.000 0.424 229 F N 2.964 123.003 119.950 0.148 0.000 2.429 229 F HA 0.717 4.939 4.527 -0.508 0.000 0.348 229 F C 1.140 177.198 175.800 0.431 0.000 1.109 229 F CA 0.728 58.914 58.000 0.310 0.000 1.232 229 F CB 1.316 40.468 39.000 0.254 0.000 1.157 229 F HN 0.637 nan 8.300 nan 0.000 0.564 230 G N 1.912 111.119 108.800 0.679 0.000 2.976 230 G HA2 0.671 4.317 3.960 -0.523 0.000 0.276 230 G HA3 0.671 4.317 3.960 -0.523 0.000 0.276 230 G C -1.573 173.369 174.900 0.070 0.000 1.207 230 G CA -1.082 44.132 45.100 0.190 0.000 0.803 230 G HN 0.677 nan 8.290 nan 0.000 0.572 231 R N -1.231 119.140 120.500 -0.215 0.000 2.807 231 R HA 0.844 4.870 4.340 -0.523 0.000 0.276 231 R C -1.168 175.155 176.300 0.038 0.000 0.979 231 R CA -0.589 55.522 56.100 0.018 0.000 0.928 231 R CB 2.069 32.390 30.300 0.034 0.000 1.191 231 R HN 1.040 nan 8.270 nan 0.000 0.471 232 A N 1.855 124.870 122.820 0.325 0.000 2.498 232 A HA 0.786 4.792 4.320 -0.523 0.000 0.298 232 A C -1.781 176.211 177.584 0.679 0.000 1.075 232 A CA -0.822 51.467 52.037 0.421 0.000 0.714 232 A CB 1.406 20.736 19.000 0.550 0.000 1.299 232 A HN 0.895 nan 8.150 nan 0.000 0.407 233 Y N -1.027 119.467 120.300 0.322 0.000 2.620 233 Y HA 0.720 4.957 4.550 -0.521 0.000 0.331 233 Y C -3.323 172.453 175.900 -0.206 0.000 1.173 233 Y CA -2.336 55.804 58.100 0.068 0.000 1.076 233 Y CB 1.230 39.711 38.460 0.035 0.000 1.336 233 Y HN 0.460 nan 8.280 nan 0.000 0.459 234 P HA 0.157 nan 4.420 nan 0.000 0.279 234 P C -0.905 176.304 177.300 -0.152 0.000 1.239 234 P CA 0.082 62.921 63.100 -0.434 0.000 0.789 234 P CB 1.670 33.016 31.700 -0.589 0.000 0.933 235 D N 0.684 121.002 120.400 -0.137 0.000 2.447 235 D HA 0.016 4.342 4.640 -0.523 0.000 0.265 235 D C 1.263 177.547 176.300 -0.027 0.000 1.250 235 D CA -0.506 53.463 54.000 -0.052 0.000 1.046 235 D CB -0.436 40.321 40.800 -0.073 0.000 1.095 235 D HN 0.268 nan 8.370 nan 0.000 0.555 236 S N -1.584 114.112 115.700 -0.007 0.000 2.469 236 S HA -0.090 4.066 4.470 -0.523 0.000 0.238 236 S C 1.660 176.256 174.600 -0.006 0.000 0.998 236 S CA 0.600 58.798 58.200 -0.004 0.000 0.957 236 S CB -0.681 62.520 63.200 0.001 0.000 0.764 236 S HN 0.669 nan 8.310 nan 0.000 0.514 237 A N 0.992 123.804 122.820 -0.013 0.000 2.345 237 A HA 0.270 4.276 4.320 -0.523 0.000 0.225 237 A C 0.516 178.099 177.584 -0.002 0.000 1.243 237 A CA 0.207 52.239 52.037 -0.008 0.000 0.875 237 A CB -0.266 18.727 19.000 -0.012 0.000 0.929 237 A HN 0.370 nan 8.150 nan 0.000 0.502 238 D N -0.523 119.875 120.400 -0.004 0.000 2.945 238 D HA -0.115 4.211 4.640 -0.523 0.000 0.225 238 D C -0.307 176.026 176.300 0.053 0.000 1.158 238 D CA 1.059 55.074 54.000 0.025 0.000 0.805 238 D CB -0.698 40.130 40.800 0.046 0.000 1.098 238 D HN 0.342 nan 8.370 nan 0.000 0.426 239 K N 0.377 120.778 120.400 0.002 0.000 2.087 239 K HA 0.410 4.415 4.320 -0.523 0.000 0.255 239 K C 0.404 176.990 176.600 -0.023 0.000 0.988 239 K CA -0.237 56.043 56.287 -0.012 0.000 0.915 239 K CB 0.823 33.280 32.500 -0.071 0.000 1.043 239 K HN -0.137 nan 8.250 nan 0.000 0.457 240 T N 2.854 117.412 114.554 0.005 0.000 2.727 240 T HA 0.341 4.377 4.350 -0.523 0.000 0.298 240 T C 0.512 175.096 174.700 -0.192 0.000 0.942 240 T CA -0.479 61.673 62.100 0.087 0.000 0.997 240 T CB 0.016 69.042 68.868 0.263 0.000 0.917 240 T HN 0.181 nan 8.240 nan 0.000 0.487 241 L N 2.444 123.436 121.223 -0.386 0.000 2.399 241 L HA 0.830 4.856 4.340 -0.523 0.000 0.265 241 L C 0.451 177.090 176.870 -0.385 0.000 1.089 241 L CA -0.885 53.639 54.840 -0.527 0.000 0.802 241 L CB 0.939 42.517 42.059 -0.801 0.000 1.180 241 L HN 0.666 nan 8.230 nan 0.000 0.454 242 A N 1.823 124.515 122.820 -0.213 0.000 2.587 242 A HA 0.705 4.711 4.320 -0.523 0.000 0.293 242 A C -1.440 175.934 177.584 -0.349 0.000 1.087 242 A CA -0.576 51.260 52.037 -0.335 0.000 0.692 242 A CB 2.016 20.600 19.000 -0.693 0.000 1.291 242 A HN 0.642 nan 8.150 nan 0.000 0.407 243 N N 0.321 118.640 118.700 -0.634 0.000 2.578 243 N HA 0.532 4.958 4.740 -0.523 0.000 0.282 243 N C -2.308 172.772 175.510 -0.717 0.000 1.119 243 N CA -0.162 52.612 53.050 -0.459 0.000 0.948 243 N CB 0.886 39.292 38.487 -0.134 0.000 1.546 243 N HN 0.379 nan 8.380 nan 0.000 0.525 244 F N 0.737 120.652 119.950 -0.059 0.000 2.507 244 F HA 0.635 4.850 4.527 -0.521 0.000 0.325 244 F C 1.109 176.993 175.800 0.141 0.000 1.116 244 F CA -0.760 57.277 58.000 0.062 0.000 0.930 244 F CB 2.394 41.439 39.000 0.075 0.000 1.146 244 F HN 0.410 nan 8.300 nan 0.000 0.447 245 G N 3.068 112.077 108.800 0.349 0.000 2.478 245 G HA2 0.514 4.160 3.960 -0.523 0.000 0.317 245 G HA3 0.514 4.160 3.960 -0.523 0.000 0.317 245 G C -2.105 173.062 174.900 0.445 0.000 1.259 245 G CA -0.547 44.736 45.100 0.306 0.000 0.933 245 G HN 0.715 nan 8.290 nan 0.000 0.478 246 W N 1.821 123.230 121.300 0.182 0.000 3.645 246 W HA 0.399 4.743 4.660 -0.527 0.000 0.285 246 W C 0.577 177.172 176.519 0.126 0.000 1.266 246 W CA -0.219 57.222 57.345 0.160 0.000 1.212 246 W CB 1.093 30.667 29.460 0.190 0.000 1.306 246 W HN 1.606 nan 8.180 nan 0.000 0.552 247 G N 2.594 110.867 108.800 -0.878 0.000 2.341 247 G HA2 0.081 3.727 3.960 -0.523 0.000 0.292 247 G HA3 0.081 3.727 3.960 -0.523 0.000 0.292 247 G C 1.075 175.820 174.900 -0.259 0.000 1.021 247 G CA 1.684 46.354 45.100 -0.718 0.000 0.905 247 G HN 2.152 nan 8.290 nan 0.000 0.508 248 G N -2.454 106.243 108.800 -0.171 0.000 2.176 248 G HA2 -0.190 3.456 3.960 -0.523 0.000 0.253 248 G HA3 -0.190 3.456 3.960 -0.523 0.000 0.253 248 G C 0.219 175.122 174.900 0.005 0.000 0.979 248 G CA 1.091 46.149 45.100 -0.069 0.000 0.641 248 G HN 1.185 nan 8.290 nan 0.000 0.530 249 Q N 0.091 119.926 119.800 0.059 0.000 2.348 249 Q HA 0.616 4.642 4.340 -0.523 0.000 0.271 249 Q C -0.478 175.611 176.000 0.149 0.000 1.067 249 Q CA -0.642 55.229 55.803 0.115 0.000 0.839 249 Q CB 2.075 30.916 28.738 0.172 0.000 1.354 249 Q HN 0.570 nan 8.270 nan 0.000 0.447 250 E N 1.736 122.009 120.200 0.122 0.000 2.166 250 E HA 0.280 4.316 4.350 -0.523 0.000 0.275 250 E C -0.964 175.701 176.600 0.109 0.000 0.941 250 E CA -0.356 56.112 56.400 0.113 0.000 0.784 250 E CB 0.821 30.559 29.700 0.063 0.000 1.115 250 E HN 0.375 nan 8.360 nan 0.000 0.399 251 N N 3.176 121.942 118.700 0.110 0.000 2.479 251 N HA 0.352 4.778 4.740 -0.523 0.000 0.261 251 N C -0.893 174.554 175.510 -0.105 0.000 0.979 251 N CA -0.082 52.971 53.050 0.005 0.000 0.930 251 N CB 1.858 40.340 38.487 -0.008 0.000 1.172 251 N HN 0.527 nan 8.380 nan 0.000 0.499 252 A N 1.023 123.765 122.820 -0.130 0.000 2.661 252 A HA 0.449 4.455 4.320 -0.523 0.000 0.278 252 A C 0.681 178.156 177.584 -0.182 0.000 1.090 252 A CA -0.151 51.810 52.037 -0.127 0.000 0.969 252 A CB 0.328 19.308 19.000 -0.033 0.000 1.240 252 A HN 0.560 nan 8.150 nan 0.000 0.578 253 G N -2.084 106.504 108.800 -0.354 0.000 3.075 253 G HA2 0.512 4.158 3.960 -0.523 0.000 0.253 253 G HA3 0.512 4.158 3.960 -0.523 0.000 0.253 253 G C 0.964 175.237 174.900 -1.045 0.000 1.353 253 G CA 0.239 45.048 45.100 -0.485 0.000 1.051 253 G HN 0.595 nan 8.290 nan 0.000 0.553 254 A N -0.407 121.993 122.820 -0.700 0.000 2.121 254 A HA 0.016 4.022 4.320 -0.523 0.000 0.218 254 A C 1.987 179.407 177.584 -0.273 0.000 1.154 254 A CA 1.898 53.623 52.037 -0.519 0.000 0.679 254 A CB -0.413 18.562 19.000 -0.041 0.000 0.795 254 A HN 0.678 nan 8.150 nan 0.000 0.458 255 E N 0.850 120.922 120.200 -0.213 0.000 2.333 255 E HA -0.189 3.847 4.350 -0.523 0.000 0.198 255 E C 1.616 178.234 176.600 0.031 0.000 1.007 255 E CA 1.117 57.493 56.400 -0.040 0.000 0.845 255 E CB -0.655 29.058 29.700 0.023 0.000 0.766 255 E HN 0.688 nan 8.360 nan 0.000 0.507 256 I N 1.266 121.695 120.570 -0.235 0.000 2.286 256 I HA -0.184 3.672 4.170 -0.523 0.000 0.248 256 I C 1.931 178.170 176.117 0.204 0.000 1.115 256 I CA 1.098 62.215 61.300 -0.305 0.000 1.392 256 I CB -0.845 36.779 38.000 -0.626 0.000 1.065 256 I HN 0.364 nan 8.210 nan 0.000 0.418 257 G N 0.418 109.338 108.800 0.200 0.000 2.651 257 G HA2 -0.336 3.310 3.960 -0.523 0.000 0.315 257 G HA3 -0.336 3.310 3.960 -0.523 0.000 0.315 257 G C 0.206 175.376 174.900 0.451 0.000 1.258 257 G CA 0.230 45.517 45.100 0.312 0.000 1.002 257 G HN 0.370 nan 8.290 nan 0.000 0.551 258 S N 1.069 117.030 115.700 0.436 0.000 2.549 258 S HA 0.598 4.754 4.470 -0.523 0.000 0.279 258 S C -0.061 174.897 174.600 0.597 0.000 1.321 258 S CA 0.801 59.250 58.200 0.414 0.000 1.054 258 S CB 0.306 63.703 63.200 0.328 0.000 0.899 258 S HN 1.296 nan 8.310 nan 0.000 0.497 259 F N 0.138 120.246 119.950 0.263 0.000 2.923 259 F HA 0.689 4.899 4.527 -0.528 0.000 0.323 259 F C -1.149 174.800 175.800 0.248 0.000 1.189 259 F CA -1.359 56.824 58.000 0.305 0.000 0.930 259 F CB 1.098 40.295 39.000 0.328 0.000 1.414 259 F HN 0.352 nan 8.300 nan 0.000 0.496 260 Q N 1.123 121.095 119.800 0.286 0.000 2.413 260 Q HA 0.699 4.725 4.340 -0.523 0.000 0.276 260 Q C -1.557 174.733 176.000 0.483 0.000 1.099 260 Q CA -1.127 54.816 55.803 0.232 0.000 0.814 260 Q CB 3.356 32.255 28.738 0.268 0.000 1.379 260 Q HN 0.672 nan 8.270 nan 0.000 0.436 261 M N 1.752 121.606 119.600 0.422 0.000 2.457 261 M HA 0.365 4.531 4.480 -0.523 0.000 0.300 261 M C -1.358 175.047 176.300 0.174 0.000 1.141 261 M CA -1.045 54.490 55.300 0.391 0.000 0.901 261 M CB 2.178 34.859 32.600 0.137 0.000 1.687 261 M HN 0.435 nan 8.290 nan 0.000 0.449 262 L N 4.738 125.868 121.223 -0.155 0.000 2.313 262 L HA 0.624 4.650 4.340 -0.523 0.000 0.282 262 L C -0.748 175.919 176.870 -0.338 0.000 1.092 262 L CA -0.165 54.240 54.840 -0.725 0.000 0.831 262 L CB 0.759 42.255 42.059 -0.938 0.000 1.159 262 L HN 0.541 nan 8.230 nan 0.000 0.442 263 V N 3.058 122.792 119.914 -0.300 0.000 3.040 263 V HA 0.743 4.549 4.120 -0.523 0.000 0.312 263 V C -0.772 175.256 176.094 -0.110 0.000 1.115 263 V CA -0.764 61.432 62.300 -0.172 0.000 0.998 263 V CB 2.076 33.812 31.823 -0.145 0.000 1.042 263 V HN 0.343 nan 8.190 nan 0.000 0.433 264 V N 3.251 123.124 119.914 -0.067 0.000 2.383 264 V HA 0.350 4.156 4.120 -0.523 0.000 0.264 264 V C -1.894 174.177 176.094 -0.039 0.000 1.001 264 V CA -0.901 61.387 62.300 -0.020 0.000 0.828 264 V CB 0.999 32.838 31.823 0.026 0.000 1.069 264 V HN 0.848 nan 8.190 nan 0.000 0.451 265 P HA -0.026 nan 4.420 nan 0.000 0.219 265 P C 0.314 177.588 177.300 -0.045 0.000 1.150 265 P CA 1.149 64.219 63.100 -0.051 0.000 0.814 265 P CB 0.347 32.017 31.700 -0.049 0.000 0.787 266 D N -1.154 119.222 120.400 -0.041 0.000 2.420 266 D HA 0.138 4.464 4.640 -0.523 0.000 0.255 266 D C -1.845 174.424 176.300 -0.050 0.000 1.185 266 D CA -2.362 51.612 54.000 -0.043 0.000 0.904 266 D CB 1.027 41.801 40.800 -0.043 0.000 1.102 266 D HN -0.028 nan 8.370 nan 0.000 0.534 267 P HA -0.009 nan 4.420 nan 0.000 0.230 267 P C 0.417 177.672 177.300 -0.075 0.000 1.158 267 P CA 0.482 63.546 63.100 -0.061 0.000 0.769 267 P CB 0.700 32.376 31.700 -0.040 0.000 0.807 268 D N -0.012 120.353 120.400 -0.059 0.000 2.348 268 D HA 0.048 4.374 4.640 -0.523 0.000 0.211 268 D C 1.605 177.871 176.300 -0.056 0.000 0.998 268 D CA 0.554 54.523 54.000 -0.053 0.000 0.873 268 D CB 0.183 40.960 40.800 -0.038 0.000 0.925 268 D HN 0.401 nan 8.370 nan 0.000 0.524 269 I N -2.459 118.074 120.570 -0.063 0.000 3.974 269 I HA 0.200 4.056 4.170 -0.523 0.000 0.334 269 I C -0.282 175.800 176.117 -0.058 0.000 1.437 269 I CA -0.432 60.839 61.300 -0.049 0.000 1.113 269 I CB 0.232 38.211 38.000 -0.035 0.000 1.063 269 I HN -0.334 nan 8.210 nan 0.000 0.400 270 L N 2.244 123.387 121.223 -0.132 0.000 2.416 270 L HA 0.388 4.414 4.340 -0.523 0.000 0.272 270 L C 1.440 178.230 176.870 -0.134 0.000 1.161 270 L CA 0.437 55.134 54.840 -0.237 0.000 0.845 270 L CB 1.239 42.928 42.059 -0.617 0.000 1.119 270 L HN 0.278 nan 8.230 nan 0.000 0.464 271 G N 3.074 111.917 108.800 0.071 0.000 3.314 271 G HA2 0.296 3.942 3.960 -0.523 0.000 0.238 271 G HA3 0.296 3.942 3.960 -0.523 0.000 0.238 271 G C -0.137 174.968 174.900 0.342 0.000 1.184 271 G CA 0.117 45.349 45.100 0.221 0.000 0.806 271 G HN 0.530 nan 8.290 nan 0.000 0.536 272 F N -1.683 118.252 119.950 -0.025 0.000 2.877 272 F HA 0.730 4.939 4.527 -0.530 0.000 0.319 272 F C -1.042 174.667 175.800 -0.152 0.000 1.174 272 F CA -1.613 56.320 58.000 -0.111 0.000 0.903 272 F CB 1.072 39.889 39.000 -0.306 0.000 1.357 272 F HN 0.106 nan 8.300 nan 0.000 0.472 273 E N 0.339 120.499 120.200 -0.068 0.000 2.393 273 E HA 0.465 4.501 4.350 -0.523 0.000 0.273 273 E C -2.222 174.429 176.600 0.085 0.000 0.918 273 E CA -0.947 55.376 56.400 -0.129 0.000 0.773 273 E CB 2.630 32.374 29.700 0.074 0.000 1.275 273 E HN 0.635 nan 8.360 nan 0.000 0.451 274 Y N 0.616 120.996 120.300 0.133 0.000 2.352 274 Y HA 0.446 4.684 4.550 -0.520 0.000 0.326 274 Y C 0.192 176.074 175.900 -0.030 0.000 1.166 274 Y CA -0.444 57.703 58.100 0.078 0.000 1.182 274 Y CB 1.391 39.844 38.460 -0.011 0.000 1.216 274 Y HN 0.237 nan 8.280 nan 0.000 0.474 275 K N 2.175 122.574 120.400 -0.003 0.000 2.525 275 K HA 0.199 4.205 4.320 -0.523 0.000 0.254 275 K C -1.905 174.574 176.600 -0.202 0.000 0.934 275 K CA -0.747 55.443 56.287 -0.161 0.000 0.802 275 K CB 1.979 34.142 32.500 -0.561 0.000 1.295 275 K HN 0.655 nan 8.250 nan 0.000 0.433 276 W N 3.632 124.915 121.300 -0.029 0.000 2.331 276 W HA 0.499 5.158 4.660 -0.001 0.000 0.306 276 W C 0.256 176.766 176.519 -0.015 0.000 1.162 276 W CA -0.268 57.075 57.345 -0.003 0.000 1.232 276 W CB 0.496 29.956 29.460 0.000 0.000 1.235 276 W HN 0.284 nan 8.180 nan 0.000 0.479 277 I N 5.115 125.792 120.570 0.180 0.000 2.619 277 I HA 0.292 4.148 4.170 -0.523 0.000 0.292 277 I C -2.262 173.957 176.117 0.170 0.000 1.100 277 I CA -2.707 58.663 61.300 0.117 0.000 1.043 277 I CB 2.390 40.412 38.000 0.037 0.000 1.239 277 I HN 0.007 nan 8.210 nan 0.000 0.420 278 P HA -0.088 nan 4.420 nan 0.000 0.262 278 P C 0.146 177.556 177.300 0.183 0.000 1.182 278 P CA 0.213 63.419 63.100 0.177 0.000 0.761 278 P CB 0.329 32.101 31.700 0.119 0.000 0.795 279 Y N 6.408 126.774 120.300 0.110 0.000 2.151 279 Y HA -0.332 3.900 4.550 -0.530 0.000 0.284 279 Y C 2.068 178.002 175.900 0.057 0.000 1.166 279 Y CA 2.179 60.333 58.100 0.089 0.000 1.163 279 Y CB -0.500 38.021 38.460 0.101 0.000 0.974 279 Y HN 0.351 nan 8.280 nan 0.000 0.511 280 K N 0.014 120.360 120.400 -0.090 0.000 2.103 280 K HA -0.268 3.738 4.320 -0.523 0.000 0.207 280 K C 2.068 178.577 176.600 -0.151 0.000 1.048 280 K CA 2.021 58.200 56.287 -0.181 0.000 0.930 280 K CB -0.630 31.835 32.500 -0.058 0.000 0.716 280 K HN 0.556 nan 8.250 nan 0.000 0.444 281 E N 0.940 121.101 120.200 -0.065 0.000 2.072 281 E HA -0.113 3.923 4.350 -0.523 0.000 0.190 281 E C 2.067 178.646 176.600 -0.035 0.000 0.982 281 E CA 0.827 57.208 56.400 -0.031 0.000 0.803 281 E CB -0.110 29.597 29.700 0.011 0.000 0.755 281 E HN 0.443 nan 8.360 nan 0.000 0.453 282 A N 2.248 125.049 122.820 -0.033 0.000 1.933 282 A HA -0.217 3.789 4.320 -0.523 0.000 0.218 282 A C 2.081 179.635 177.584 -0.050 0.000 1.175 282 A CA 1.907 53.947 52.037 0.006 0.000 0.628 282 A CB -0.523 18.525 19.000 0.080 0.000 0.814 282 A HN 0.367 nan 8.150 nan 0.000 0.444 283 K N -0.821 119.456 120.400 -0.204 0.000 2.418 283 K HA 0.333 4.339 4.320 -0.523 0.000 0.195 283 K C 1.514 178.045 176.600 -0.115 0.000 1.035 283 K CA 0.894 57.058 56.287 -0.204 0.000 1.003 283 K CB -0.202 32.040 32.500 -0.431 0.000 0.793 283 K HN 0.225 nan 8.250 nan 0.000 0.494 284 A N 1.665 124.430 122.820 -0.091 0.000 2.235 284 A HA 0.317 4.323 4.320 -0.523 0.000 0.208 284 A C 0.951 178.524 177.584 -0.017 0.000 1.172 284 A CA 0.639 52.646 52.037 -0.051 0.000 0.786 284 A CB -0.592 18.383 19.000 -0.042 0.000 0.804 284 A HN 0.662 nan 8.150 nan 0.000 0.479 285 G N -2.716 106.082 108.800 -0.004 0.000 2.549 285 G HA2 0.483 4.129 3.960 -0.523 0.000 0.404 285 G HA3 0.483 4.129 3.960 -0.523 0.000 0.404 285 G C 0.656 175.578 174.900 0.036 0.000 1.292 285 G CA -0.065 45.042 45.100 0.012 0.000 0.935 285 G HN 2.464 nan 8.290 nan 0.000 0.512 286 G N -1.567 107.250 108.800 0.029 0.000 2.757 286 G HA2 0.272 3.918 3.960 -0.523 0.000 0.638 286 G HA3 0.272 3.918 3.960 -0.523 0.000 0.638 286 G C -0.899 174.013 174.900 0.019 0.000 1.344 286 G CA 0.554 45.675 45.100 0.036 0.000 0.855 286 G HN 1.290 nan 8.290 nan 0.000 0.537 287 P HA 0.061 nan 4.420 nan 0.000 0.216 287 P C 0.717 177.873 177.300 -0.242 0.000 1.150 287 P CA 1.031 64.026 63.100 -0.174 0.000 0.837 287 P CB 0.036 31.552 31.700 -0.306 0.000 0.786 288 F N 0.710 120.676 119.950 0.026 0.000 2.421 288 F HA 0.263 4.489 4.527 -0.501 0.000 0.358 288 F C 1.112 176.925 175.800 0.021 0.000 1.115 288 F CA -0.026 57.989 58.000 0.024 0.000 1.160 288 F CB 0.443 39.459 39.000 0.026 0.000 1.123 288 F HN -0.338 nan 8.300 nan 0.000 0.508 289 K N 3.944 124.447 120.400 0.173 0.000 2.340 289 K HA 0.496 4.502 4.320 -0.523 0.000 0.244 289 K C -2.812 173.869 176.600 0.135 0.000 0.973 289 K CA -2.419 53.943 56.287 0.126 0.000 0.828 289 K CB 1.557 34.109 32.500 0.086 0.000 1.226 289 K HN 0.134 nan 8.250 nan 0.000 0.437 290 P HA 0.055 nan 4.420 nan 0.000 0.265 290 P C -0.211 177.177 177.300 0.146 0.000 1.193 290 P CA -0.246 62.931 63.100 0.129 0.000 0.765 290 P CB 0.392 32.197 31.700 0.176 0.000 0.823 291 L N 5.496 126.759 121.223 0.068 0.000 2.416 291 L HA 0.238 4.264 4.340 -0.523 0.000 0.272 291 L C 0.323 177.275 176.870 0.137 0.000 1.161 291 L CA 0.121 55.001 54.840 0.068 0.000 0.845 291 L CB -0.052 42.018 42.059 0.018 0.000 1.119 291 L HN 0.567 nan 8.230 nan 0.000 0.464 292 H N 3.375 122.516 119.070 0.120 0.000 2.930 292 H HA 0.551 4.791 4.556 -0.526 0.000 0.371 292 H C -1.850 173.612 175.328 0.223 0.000 1.169 292 H CA -1.029 55.129 56.048 0.184 0.000 1.157 292 H CB 1.534 31.359 29.762 0.104 0.000 1.789 292 H HN 0.388 nan 8.280 nan 0.000 0.547 293 V N 2.818 122.910 119.914 0.298 0.000 2.443 293 V HA 0.474 4.280 4.120 -0.523 0.000 0.293 293 V C 1.107 177.239 176.094 0.062 0.000 1.021 293 V CA 0.373 62.706 62.300 0.055 0.000 0.848 293 V CB 0.607 32.336 31.823 -0.157 0.000 0.998 293 V HN 1.306 nan 8.190 nan 0.000 0.424 294 G N 4.986 113.842 108.800 0.094 0.000 2.596 294 G HA2 -0.277 3.369 3.960 -0.523 0.000 0.295 294 G HA3 -0.277 3.369 3.960 -0.523 0.000 0.295 294 G C 0.541 175.483 174.900 0.070 0.000 1.240 294 G CA 0.732 45.868 45.100 0.061 0.000 0.985 294 G HN 0.721 nan 8.290 nan 0.000 0.555 295 E N -0.168 119.974 120.200 -0.097 0.000 2.502 295 E HA 0.198 4.234 4.350 -0.523 0.000 0.194 295 E C 0.560 177.029 176.600 -0.219 0.000 1.062 295 E CA 0.197 56.441 56.400 -0.260 0.000 0.867 295 E CB 0.026 29.374 29.700 -0.587 0.000 0.888 295 E HN 0.439 nan 8.360 nan 0.000 0.510 296 C N 0.231 119.522 119.300 -0.015 0.000 2.366 296 C HA 0.555 4.701 4.460 -0.523 0.000 0.345 296 C C 0.525 175.753 174.990 0.397 0.000 1.209 296 C CA -0.597 58.519 59.018 0.164 0.000 2.050 296 C CB 1.302 29.136 27.740 0.156 0.000 2.359 296 C HN 0.101 nan 8.230 nan 0.000 0.527 297 T N 2.109 116.842 114.554 0.299 0.000 2.909 297 T HA 0.536 4.572 4.350 -0.523 0.000 0.299 297 T C -2.986 171.627 174.700 -0.144 0.000 1.073 297 T CA -1.235 60.884 62.100 0.032 0.000 0.999 297 T CB 1.617 70.514 68.868 0.049 0.000 1.098 297 T HN 0.369 nan 8.240 nan 0.000 0.477 298 P HA 0.334 nan 4.420 nan 0.000 0.268 298 P C -1.038 176.314 177.300 0.086 0.000 1.204 298 P CA -0.297 62.654 63.100 -0.249 0.000 0.768 298 P CB 0.311 31.810 31.700 -0.334 0.000 0.842 299 C N 5.289 124.719 119.300 0.217 0.000 2.642 299 C HA 0.496 4.642 4.460 -0.523 0.000 0.344 299 C C -1.066 174.007 174.990 0.139 0.000 1.110 299 C CA -0.780 58.372 59.018 0.224 0.000 1.298 299 C CB 0.107 27.954 27.740 0.177 0.000 1.827 299 C HN 0.501 nan 8.230 nan 0.000 0.467 300 L N 6.857 128.137 121.223 0.095 0.000 2.268 300 L HA 0.591 4.617 4.340 -0.523 0.000 0.289 300 L C -0.489 176.155 176.870 -0.376 0.000 1.064 300 L CA 0.148 54.913 54.840 -0.125 0.000 0.824 300 L CB 0.348 42.297 42.059 -0.183 0.000 1.202 300 L HN 0.636 nan 8.230 nan 0.000 0.433 301 L N 5.102 126.001 121.223 -0.539 0.000 2.417 301 L HA 0.391 4.417 4.340 -0.523 0.000 0.268 301 L C 0.188 176.608 176.870 -0.751 0.000 1.158 301 L CA 0.433 54.601 54.840 -1.121 0.000 0.819 301 L CB 0.499 42.180 42.059 -0.630 0.000 1.112 301 L HN 0.563 nan 8.230 nan 0.000 0.458 302 K N 1.396 121.325 120.400 -0.786 0.000 2.507 302 K HA 0.367 4.373 4.320 -0.523 0.000 0.251 302 K C -1.406 175.184 176.600 -0.016 0.000 0.943 302 K CA -0.718 55.436 56.287 -0.223 0.000 0.794 302 K CB 1.313 33.768 32.500 -0.075 0.000 1.188 302 K HN 0.491 nan 8.250 nan 0.000 0.428 303 D N 1.939 122.325 120.400 -0.024 0.000 2.383 303 D HA 0.145 4.471 4.640 -0.523 0.000 0.248 303 D C 1.182 177.505 176.300 0.040 0.000 1.170 303 D CA 0.086 54.101 54.000 0.024 0.000 0.977 303 D CB 1.329 42.124 40.800 -0.009 0.000 1.120 303 D HN 0.658 nan 8.370 nan 0.000 0.481 304 A N 1.681 124.527 122.820 0.043 0.000 1.948 304 A HA -0.247 3.759 4.320 -0.523 0.000 0.220 304 A C 1.457 179.050 177.584 0.014 0.000 1.177 304 A CA 1.866 53.923 52.037 0.033 0.000 0.636 304 A CB -0.671 18.345 19.000 0.027 0.000 0.815 304 A HN 0.644 nan 8.150 nan 0.000 0.449 305 N N -1.197 117.504 118.700 0.001 0.000 2.449 305 N HA 0.253 4.679 4.740 -0.523 0.000 0.191 305 N C 0.977 176.474 175.510 -0.022 0.000 1.161 305 N CA 1.281 54.324 53.050 -0.011 0.000 0.863 305 N CB -0.246 38.231 38.487 -0.016 0.000 0.980 305 N HN 0.837 nan 8.380 nan 0.000 0.458 306 G N -1.231 107.556 108.800 -0.021 0.000 2.217 306 G HA2 -0.269 3.377 3.960 -0.523 0.000 0.246 306 G HA3 -0.269 3.377 3.960 -0.523 0.000 0.246 306 G C 0.109 174.971 174.900 -0.063 0.000 0.990 306 G CA 0.317 45.395 45.100 -0.036 0.000 0.627 306 G HN 0.473 nan 8.290 nan 0.000 0.522 307 T N 1.717 116.232 114.554 -0.065 0.000 2.928 307 T HA 0.466 4.502 4.350 -0.523 0.000 0.305 307 T C 0.151 174.783 174.700 -0.114 0.000 1.035 307 T CA 0.679 62.726 62.100 -0.089 0.000 1.145 307 T CB 1.248 70.070 68.868 -0.076 0.000 0.963 307 T HN 0.479 nan 8.240 nan 0.000 0.545 308 E N 1.568 121.680 120.200 -0.145 0.000 2.288 308 E HA 0.597 4.633 4.350 -0.523 0.000 0.268 308 E C -0.289 176.197 176.600 -0.190 0.000 0.885 308 E CA -1.096 55.194 56.400 -0.183 0.000 0.767 308 E CB 1.952 31.534 29.700 -0.197 0.000 1.220 308 E HN 0.600 nan 8.360 nan 0.000 0.427 309 R N 1.617 121.996 120.500 -0.202 0.000 2.548 309 R HA 0.436 4.462 4.340 -0.523 0.000 0.280 309 R C -1.652 174.556 176.300 -0.153 0.000 1.061 309 R CA -0.966 55.031 56.100 -0.172 0.000 0.915 309 R CB 0.809 31.029 30.300 -0.133 0.000 1.210 309 R HN 0.384 nan 8.270 nan 0.000 0.442 310 L N 2.720 123.870 121.223 -0.123 0.000 2.319 310 L HA 0.677 4.703 4.340 -0.523 0.000 0.280 310 L C -0.117 176.769 176.870 0.025 0.000 1.099 310 L CA 0.813 55.621 54.840 -0.053 0.000 0.828 310 L CB 1.162 43.195 42.059 -0.044 0.000 1.150 310 L HN 0.967 nan 8.230 nan 0.000 0.442 311 G N 4.121 112.976 108.800 0.091 0.000 3.039 311 G HA2 0.224 3.870 3.960 -0.523 0.000 0.202 311 G HA3 0.224 3.870 3.960 -0.523 0.000 0.202 311 G C -1.402 173.663 174.900 0.275 0.000 1.151 311 G CA -0.540 44.663 45.100 0.171 0.000 0.836 311 G HN 0.656 nan 8.290 nan 0.000 0.598 312 N N -0.377 118.502 118.700 0.299 0.000 2.238 312 N HA 0.504 4.930 4.740 -0.523 0.000 0.302 312 N C -1.911 173.775 175.510 0.293 0.000 1.072 312 N CA -0.453 52.818 53.050 0.368 0.000 0.792 312 N CB 2.477 41.216 38.487 0.420 0.000 1.425 312 N HN 0.349 nan 8.380 nan 0.000 0.478 313 L N 3.968 125.339 121.223 0.246 0.000 2.319 313 L HA 0.329 4.355 4.340 -0.523 0.000 0.281 313 L C -0.583 176.401 176.870 0.189 0.000 1.005 313 L CA -0.614 54.322 54.840 0.160 0.000 0.828 313 L CB 0.753 42.792 42.059 -0.033 0.000 1.227 313 L HN 0.596 nan 8.230 nan 0.000 0.415 314 H N 6.070 125.246 119.070 0.178 0.000 2.864 314 H HA 0.187 4.429 4.556 -0.524 0.000 0.281 314 H C 0.597 175.983 175.328 0.097 0.000 1.093 314 H CA 0.123 56.281 56.048 0.184 0.000 1.453 314 H CB 1.072 31.026 29.762 0.321 0.000 1.462 314 H HN 0.816 nan 8.280 nan 0.000 0.480 315 M N 3.216 122.788 119.600 -0.047 0.000 2.476 315 M HA -0.009 4.157 4.480 -0.523 0.000 0.262 315 M C 2.190 178.570 176.300 0.133 0.000 1.079 315 M CA 1.070 56.397 55.300 0.045 0.000 1.104 315 M CB 0.231 32.862 32.600 0.052 0.000 1.409 315 M HN 0.661 nan 8.290 nan 0.000 0.467 316 G N 0.499 109.400 108.800 0.167 0.000 2.394 316 G HA2 -0.121 3.525 3.960 -0.523 0.000 0.215 316 G HA3 -0.121 3.525 3.960 -0.523 0.000 0.215 316 G C 1.475 176.552 174.900 0.295 0.000 1.165 316 G CA 0.313 45.576 45.100 0.271 0.000 0.784 316 G HN 0.349 nan 8.290 nan 0.000 0.535 317 M N -0.180 119.669 119.600 0.415 0.000 2.476 317 M HA 0.193 4.359 4.480 -0.523 0.000 0.262 317 M C 0.430 176.818 176.300 0.147 0.000 1.111 317 M CA 0.279 55.683 55.300 0.173 0.000 1.127 317 M CB 0.110 32.738 32.600 0.045 0.000 1.376 317 M HN 0.122 nan 8.290 nan 0.000 0.465 318 E N 2.076 122.384 120.200 0.181 0.000 2.210 318 E HA -0.219 3.817 4.350 -0.523 0.000 0.201 318 E C -0.161 176.486 176.600 0.078 0.000 1.339 318 E CA 0.590 57.053 56.400 0.105 0.000 0.699 318 E CB -1.205 28.577 29.700 0.136 0.000 1.126 318 E HN 0.401 nan 8.360 nan 0.000 0.355 319 K N 0.472 120.938 120.400 0.111 0.000 2.426 319 K HA 0.642 4.648 4.320 -0.523 0.000 0.254 319 K C -1.005 175.691 176.600 0.159 0.000 0.936 319 K CA -0.370 55.978 56.287 0.102 0.000 0.801 319 K CB 1.533 34.065 32.500 0.055 0.000 1.139 319 K HN 0.142 nan 8.250 nan 0.000 0.424 320 A N 2.461 125.385 122.820 0.173 0.000 2.305 320 A HA 0.624 4.630 4.320 -0.523 0.000 0.322 320 A C -0.549 177.157 177.584 0.202 0.000 1.187 320 A CA -0.459 51.717 52.037 0.231 0.000 0.825 320 A CB 0.927 20.146 19.000 0.364 0.000 1.164 320 A HN 0.790 nan 8.150 nan 0.000 0.498 321 T N -1.354 113.329 114.554 0.215 0.000 2.916 321 T HA 0.864 4.900 4.350 -0.523 0.000 0.305 321 T C -0.631 174.179 174.700 0.183 0.000 1.119 321 T CA -0.094 62.120 62.100 0.189 0.000 1.008 321 T CB 1.706 70.711 68.868 0.228 0.000 1.129 321 T HN 2.185 nan 8.240 nan 0.000 0.480 322 A N 0.780 123.679 122.820 0.132 0.000 2.605 322 A HA 0.862 4.868 4.320 -0.523 0.000 0.294 322 A C 0.069 177.698 177.584 0.075 0.000 1.062 322 A CA -0.527 51.571 52.037 0.101 0.000 0.682 322 A CB 0.979 19.999 19.000 0.032 0.000 1.278 322 A HN 1.563 nan 8.150 nan 0.000 0.410 323 G N -0.184 108.652 108.800 0.060 0.000 2.343 323 G HA2 0.568 4.214 3.960 -0.523 0.000 0.254 323 G HA3 0.568 4.214 3.960 -0.523 0.000 0.254 323 G C -0.769 174.140 174.900 0.014 0.000 1.277 323 G CA 0.305 45.432 45.100 0.045 0.000 0.909 323 G HN 1.576 nan 8.290 nan 0.000 0.502 324 L N 2.041 123.275 121.223 0.019 0.000 2.614 324 L HA 0.587 4.613 4.340 -0.523 0.000 0.264 324 L C 0.421 177.296 176.870 0.009 0.000 0.940 324 L CA 0.455 55.297 54.840 0.003 0.000 0.903 324 L CB 1.432 43.486 42.059 -0.007 0.000 1.306 324 L HN 1.727 nan 8.230 nan 0.000 0.410 325 A N 3.749 126.572 122.820 0.006 0.000 2.640 325 A HA 0.204 4.210 4.320 -0.523 0.000 0.300 325 A C 1.697 179.290 177.584 0.014 0.000 1.499 325 A CA 1.651 53.692 52.037 0.007 0.000 0.759 325 A CB -2.194 16.807 19.000 0.002 0.000 1.048 325 A HN 2.711 nan 8.150 nan 0.000 0.450 326 G N -2.123 106.689 108.800 0.021 0.000 2.184 326 G HA2 -0.311 3.335 3.960 -0.523 0.000 0.264 326 G HA3 -0.311 3.335 3.960 -0.523 0.000 0.264 326 G C 0.290 175.210 174.900 0.034 0.000 0.975 326 G CA 1.510 46.626 45.100 0.028 0.000 0.642 326 G HN 1.149 nan 8.290 nan 0.000 0.536 327 K N -0.592 119.826 120.400 0.031 0.000 2.208 327 K HA 0.544 4.550 4.320 -0.523 0.000 0.240 327 K C -0.029 176.597 176.600 0.044 0.000 1.088 327 K CA -0.156 56.149 56.287 0.031 0.000 0.902 327 K CB 0.711 33.221 32.500 0.016 0.000 1.355 327 K HN 0.062 nan 8.250 nan 0.000 0.526 328 D N -0.802 119.622 120.400 0.040 0.000 2.501 328 D HA 0.019 4.345 4.640 -0.523 0.000 0.224 328 D C -0.041 176.293 176.300 0.057 0.000 1.202 328 D CA -0.202 53.836 54.000 0.065 0.000 0.829 328 D CB 0.420 41.260 40.800 0.068 0.000 1.023 328 D HN 0.392 nan 8.370 nan 0.000 0.499 329 S N -0.674 115.049 115.700 0.038 0.000 3.521 329 S HA -0.268 3.888 4.470 -0.523 0.000 0.362 329 S C 0.565 175.200 174.600 0.058 0.000 1.044 329 S CA 0.267 58.489 58.200 0.037 0.000 1.091 329 S CB -2.045 61.169 63.200 0.024 0.000 0.908 329 S HN 0.880 nan 8.310 nan 0.000 0.473 330 A N 0.806 123.653 122.820 0.045 0.000 2.524 330 A HA 0.511 4.517 4.320 -0.523 0.000 0.250 330 A C 0.304 177.933 177.584 0.076 0.000 1.078 330 A CA 0.382 52.450 52.037 0.051 0.000 0.761 330 A CB 0.501 19.500 19.000 -0.001 0.000 1.012 330 A HN 1.010 nan 8.150 nan 0.000 0.500 331 V N 2.985 122.970 119.914 0.120 0.000 2.638 331 V HA 0.688 4.494 4.120 -0.523 0.000 0.306 331 V C 0.183 176.327 176.094 0.083 0.000 1.052 331 V CA 0.093 62.470 62.300 0.129 0.000 0.885 331 V CB 1.771 33.757 31.823 0.272 0.000 0.999 331 V HN 1.278 nan 8.190 nan 0.000 0.424 332 S N 2.378 118.098 115.700 0.034 0.000 2.732 332 S HA 1.020 5.176 4.470 -0.523 0.000 0.293 332 S C 0.068 174.663 174.600 -0.008 0.000 1.159 332 S CA -0.073 58.136 58.200 0.016 0.000 0.847 332 S CB 1.768 64.979 63.200 0.018 0.000 1.169 332 S HN 2.354 nan 8.310 nan 0.000 0.501 333 G N 1.077 109.877 108.800 0.001 0.000 2.681 333 G HA2 -0.102 3.543 3.960 -0.523 0.000 0.220 333 G HA3 -0.102 3.543 3.960 -0.523 0.000 0.220 333 G C -1.909 172.979 174.900 -0.020 0.000 1.353 333 G CA -0.154 44.944 45.100 -0.003 0.000 0.872 333 G HN 0.772 nan 8.290 nan 0.000 0.557 334 P HA 0.020 nan 4.420 nan 0.000 0.225 334 P C 1.859 179.103 177.300 -0.093 0.000 1.148 334 P CA 2.219 65.299 63.100 -0.032 0.000 0.779 334 P CB -0.313 31.374 31.700 -0.022 0.000 0.780 335 A N 0.944 123.678 122.820 -0.142 0.000 1.978 335 A HA -0.152 3.854 4.320 -0.523 0.000 0.220 335 A C 2.351 179.572 177.584 -0.604 0.000 1.170 335 A CA 2.081 53.950 52.037 -0.281 0.000 0.636 335 A CB -1.693 17.174 19.000 -0.221 0.000 0.810 335 A HN 0.225 nan 8.150 nan 0.000 0.448 336 V N -1.909 117.719 119.914 -0.477 0.000 2.759 336 V HA -0.012 3.794 4.120 -0.523 0.000 0.256 336 V C 2.114 178.091 176.094 -0.196 0.000 1.080 336 V CA 1.888 63.864 62.300 -0.539 0.000 1.101 336 V CB -1.540 30.187 31.823 -0.160 0.000 0.698 336 V HN 0.389 nan 8.190 nan 0.000 0.477 337 G N -0.001 108.768 108.800 -0.051 0.000 2.448 337 G HA2 -0.179 3.467 3.960 -0.523 0.000 0.219 337 G HA3 -0.179 3.467 3.960 -0.523 0.000 0.219 337 G C 1.149 176.092 174.900 0.072 0.000 1.127 337 G CA 0.941 46.102 45.100 0.102 0.000 0.766 337 G HN 0.580 nan 8.290 nan 0.000 0.552 338 D N -0.449 119.928 120.400 -0.039 0.000 2.350 338 D HA 0.108 4.434 4.640 -0.523 0.000 0.213 338 D C -0.010 176.430 176.300 0.232 0.000 1.031 338 D CA -0.191 53.843 54.000 0.057 0.000 0.861 338 D CB 0.137 40.950 40.800 0.022 0.000 0.926 338 D HN 0.083 nan 8.370 nan 0.000 0.520 339 F N 1.301 121.325 119.950 0.123 0.000 2.456 339 F HA 0.227 4.442 4.527 -0.521 0.000 0.358 339 F C 1.126 177.024 175.800 0.163 0.000 1.095 339 F CA -1.190 56.879 58.000 0.115 0.000 1.216 339 F CB 0.136 39.193 39.000 0.095 0.000 1.125 339 F HN -0.277 nan 8.300 nan 0.000 0.549 340 L N 4.374 125.802 121.223 0.341 0.000 2.499 340 L HA 0.263 4.289 4.340 -0.523 0.000 0.273 340 L C 0.096 177.219 176.870 0.422 0.000 1.195 340 L CA -0.353 54.695 54.840 0.347 0.000 0.882 340 L CB 0.167 42.414 42.059 0.314 0.000 1.133 340 L HN 0.451 nan 8.230 nan 0.000 0.483 341 V N 1.961 122.096 119.914 0.369 0.000 2.864 341 V HA 0.496 4.302 4.120 -0.523 0.000 0.314 341 V C -0.441 175.607 176.094 -0.077 0.000 1.073 341 V CA -1.211 61.229 62.300 0.234 0.000 0.956 341 V CB 2.057 34.000 31.823 0.200 0.000 1.023 341 V HN 0.531 nan 8.190 nan 0.000 0.435 342 L N 3.678 124.591 121.223 -0.517 0.000 2.369 342 L HA 0.586 4.612 4.340 -0.523 0.000 0.279 342 L C -0.100 176.550 176.870 -0.366 0.000 1.108 342 L CA 0.638 54.891 54.840 -0.978 0.000 0.852 342 L CB -0.310 41.024 42.059 -1.210 0.000 1.169 342 L HN 0.984 nan 8.230 nan 0.000 0.452 343 C N 5.106 124.265 119.300 -0.235 0.000 2.595 343 C HA 0.960 5.106 4.460 -0.523 0.000 0.338 343 C C 0.129 175.229 174.990 0.183 0.000 1.219 343 C CA -0.818 58.216 59.018 0.027 0.000 1.811 343 C CB 1.843 29.644 27.740 0.102 0.000 2.313 343 C HN 1.017 nan 8.230 nan 0.000 0.499 344 R N 0.000 120.654 120.500 0.256 0.000 2.786 344 R HA 0.000 4.026 4.340 -0.523 0.000 0.208 344 R CA 0.000 56.257 56.100 0.261 0.000 0.921 344 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 344 R HN 0.000 nan 8.270 nan 0.000 0.535