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 2ixi_1_A DATA FIRST_RESID -2 DATA SEQUENCE SMSMKATRLA IPDVILFEPR VFGDDRGFFF ESYNQRAFEE ACGHPVSFVQ DATA SEQUENCE DNHSRSARGV LRGLHYQIRQ AQGKLVRATL GEVFDVAVDL RRGSPTFGQW DATA SEQUENCE VGERLSAENK RQMWIPAGFA HGFVVLSEYA EFLYKTTDFW APEHERCIVW DATA SEQUENCE NDPELKIDWP LQDAPLLSEK DRQGKAFADA DCFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.590 174.600 -0.017 0.000 1.055 -2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 -2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 -1 M N 1.966 121.551 119.600 -0.025 0.000 2.518 -1 M HA 0.779 5.259 4.480 0.000 0.000 0.300 -1 M C -0.474 175.799 176.300 -0.045 0.000 1.175 -1 M CA -0.479 54.789 55.300 -0.054 0.000 0.890 -1 M CB 2.356 34.895 32.600 -0.101 0.000 1.710 -1 M HN 0.653 nan 8.290 nan 0.000 0.453 0 S N 1.275 116.948 115.700 -0.044 0.000 2.643 0 S HA 0.572 5.042 4.470 0.000 0.000 0.270 0 S C -1.186 173.406 174.600 -0.014 0.000 1.166 0 S CA -0.853 57.338 58.200 -0.014 0.000 0.815 0 S CB 1.800 65.008 63.200 0.014 0.000 1.139 0 S HN 0.828 nan 8.310 nan 0.000 0.472 1 M N 2.328 121.942 119.600 0.023 0.000 2.245 1 M HA 0.151 4.631 4.480 0.000 0.000 0.335 1 M C -0.893 175.436 176.300 0.047 0.000 1.155 1 M CA 0.822 56.152 55.300 0.051 0.000 1.055 1 M CB -0.077 32.579 32.600 0.093 0.000 1.670 1 M HN 0.507 nan 8.290 nan 0.000 0.447 2 K N 3.307 123.738 120.400 0.052 0.000 2.259 2 K HA 0.761 5.081 4.320 0.000 0.000 0.252 2 K C -1.401 175.205 176.600 0.010 0.000 0.936 2 K CA -0.782 55.514 56.287 0.015 0.000 0.810 2 K CB 2.099 34.587 32.500 -0.020 0.000 1.143 2 K HN 0.725 nan 8.250 nan 0.000 0.427 3 A N 1.603 124.370 122.820 -0.087 0.000 2.398 3 A HA 0.632 4.952 4.320 0.000 0.000 0.301 3 A C -1.061 176.373 177.584 -0.250 0.000 1.041 3 A CA -0.642 51.215 52.037 -0.299 0.000 0.711 3 A CB 1.533 20.311 19.000 -0.370 0.000 1.240 3 A HN 0.540 nan 8.150 nan 0.000 0.420 4 T N 2.377 116.762 114.554 -0.282 0.000 2.937 4 T HA 0.385 4.735 4.350 0.000 0.000 0.297 4 T C -0.248 174.341 174.700 -0.184 0.000 0.991 4 T CA -0.529 61.462 62.100 -0.180 0.000 0.990 4 T CB 1.009 69.803 68.868 -0.122 0.000 0.991 4 T HN 0.673 nan 8.240 nan 0.000 0.440 5 R N 2.445 122.860 120.500 -0.142 0.000 2.491 5 R HA 0.434 4.774 4.340 0.000 0.000 0.283 5 R C 0.249 176.501 176.300 -0.080 0.000 1.072 5 R CA -0.319 55.718 56.100 -0.106 0.000 1.048 5 R CB 0.554 30.810 30.300 -0.073 0.000 0.983 5 R HN 0.510 nan 8.270 nan 0.000 0.450 6 L N 1.200 122.381 121.223 -0.070 0.000 2.642 6 L HA 0.254 4.594 4.340 0.000 0.000 0.229 6 L C 1.742 178.585 176.870 -0.046 0.000 1.179 6 L CA -0.271 54.534 54.840 -0.059 0.000 0.834 6 L CB 0.272 42.296 42.059 -0.059 0.000 1.515 6 L HN 0.715 nan 8.230 nan 0.000 0.512 7 A N 0.241 123.029 122.820 -0.053 0.000 1.972 7 A HA 0.008 4.328 4.320 0.000 0.000 0.219 7 A C 1.055 178.622 177.584 -0.027 0.000 1.169 7 A CA 1.073 53.078 52.037 -0.054 0.000 0.635 7 A CB -0.659 18.288 19.000 -0.090 0.000 0.810 7 A HN 0.477 nan 8.150 nan 0.000 0.446 8 I N 1.275 121.843 120.570 -0.002 0.000 2.281 8 I HA 0.147 4.317 4.170 0.000 0.000 0.293 8 I C -1.465 174.682 176.117 0.049 0.000 1.085 8 I CA -1.819 59.518 61.300 0.062 0.000 1.257 8 I CB 1.467 39.565 38.000 0.162 0.000 1.430 8 I HN 0.114 nan 8.210 nan 0.000 0.489 9 P HA -0.119 nan 4.420 nan 0.000 0.226 9 P C 0.639 177.956 177.300 0.028 0.000 1.153 9 P CA 1.044 64.156 63.100 0.020 0.000 0.777 9 P CB 0.307 32.021 31.700 0.022 0.000 0.794 10 D N -0.284 120.153 120.400 0.062 0.000 2.312 10 D HA -0.014 4.626 4.640 0.000 0.000 0.211 10 D C 0.557 176.801 176.300 -0.093 0.000 0.964 10 D CA 0.548 54.581 54.000 0.054 0.000 0.877 10 D CB -0.066 40.812 40.800 0.131 0.000 0.924 10 D HN 0.073 nan 8.370 nan 0.000 0.515 11 V N 2.042 121.859 119.914 -0.162 0.000 2.432 11 V HA 0.242 4.362 4.120 0.000 0.000 0.275 11 V C 0.450 176.490 176.094 -0.090 0.000 1.043 11 V CA -0.390 61.766 62.300 -0.240 0.000 0.925 11 V CB 1.494 33.153 31.823 -0.273 0.000 0.985 11 V HN -0.084 nan 8.190 nan 0.000 0.466 12 I N 5.567 126.132 120.570 -0.008 0.000 2.433 12 I HA 0.392 4.562 4.170 0.000 0.000 0.292 12 I C -0.692 175.341 176.117 -0.139 0.000 1.001 12 I CA -0.782 60.444 61.300 -0.123 0.000 1.119 12 I CB 1.956 39.810 38.000 -0.243 0.000 1.289 12 I HN 0.408 nan 8.210 nan 0.000 0.438 13 L N 7.177 128.270 121.223 -0.216 0.000 2.264 13 L HA 0.520 4.860 4.340 0.000 0.000 0.289 13 L C -1.272 175.471 176.870 -0.213 0.000 1.044 13 L CA 0.337 55.108 54.840 -0.114 0.000 0.807 13 L CB 0.339 42.356 42.059 -0.070 0.000 1.192 13 L HN 0.270 nan 8.230 nan 0.000 0.425 14 F N 3.438 123.414 119.950 0.043 0.000 2.450 14 F HA 0.501 5.028 4.527 -0.000 0.000 0.332 14 F C 0.244 176.045 175.800 0.000 0.000 1.093 14 F CA -0.457 57.563 58.000 0.033 0.000 1.003 14 F CB 1.677 40.728 39.000 0.086 0.000 1.151 14 F HN 0.447 nan 8.300 nan 0.000 0.474 15 E N 4.777 125.078 120.200 0.167 0.000 2.255 15 E HA 0.373 4.723 4.350 0.000 0.000 0.256 15 E C -2.730 173.880 176.600 0.017 0.000 0.887 15 E CA -2.451 53.975 56.400 0.043 0.000 0.782 15 E CB 1.732 31.418 29.700 -0.022 0.000 1.214 15 E HN 0.182 nan 8.360 nan 0.000 0.417 16 P HA 0.033 nan 4.420 nan 0.000 0.269 16 P C -0.868 176.352 177.300 -0.133 0.000 1.215 16 P CA -0.387 62.696 63.100 -0.029 0.000 0.780 16 P CB 0.461 32.166 31.700 0.008 0.000 0.898 17 R N 2.255 122.706 120.500 -0.082 0.000 2.265 17 R HA 0.283 4.624 4.340 0.000 0.000 0.314 17 R C -1.297 174.847 176.300 -0.260 0.000 1.053 17 R CA -0.284 55.690 56.100 -0.210 0.000 0.931 17 R CB 0.049 30.221 30.300 -0.214 0.000 1.024 17 R HN 0.256 nan 8.270 nan 0.000 0.457 18 V N 6.519 126.212 119.914 -0.369 0.000 2.398 18 V HA 0.370 4.490 4.120 0.000 0.000 0.286 18 V C -0.392 175.546 176.094 -0.260 0.000 1.026 18 V CA -0.565 61.577 62.300 -0.263 0.000 0.868 18 V CB 1.226 32.795 31.823 -0.424 0.000 0.982 18 V HN 0.502 nan 8.190 nan 0.000 0.443 19 F N 2.852 122.912 119.950 0.184 0.000 2.385 19 F HA 0.677 5.204 4.527 -0.000 0.000 0.360 19 F C 0.940 176.878 175.800 0.231 0.000 1.122 19 F CA -0.385 57.728 58.000 0.189 0.000 1.090 19 F CB 1.474 40.607 39.000 0.223 0.000 1.150 19 F HN 0.556 nan 8.300 nan 0.000 0.472 20 G N 2.235 111.211 108.800 0.294 0.000 2.371 20 G HA2 0.591 4.551 3.960 0.000 0.000 0.326 20 G HA3 0.591 4.551 3.960 0.000 0.000 0.326 20 G C -1.311 173.715 174.900 0.210 0.000 1.127 20 G CA -0.384 44.875 45.100 0.264 0.000 0.885 20 G HN 0.603 nan 8.290 nan 0.000 0.477 21 D N -0.769 119.740 120.400 0.182 0.000 2.812 21 D HA 0.187 4.827 4.640 0.000 0.000 0.318 21 D C 0.381 176.736 176.300 0.092 0.000 1.234 21 D CA -0.457 53.615 54.000 0.120 0.000 0.989 21 D CB 0.372 41.235 40.800 0.104 0.000 1.442 21 D HN 0.352 nan 8.370 nan 0.000 0.537 22 D N -0.872 119.566 120.400 0.063 0.000 2.378 22 D HA -0.051 4.589 4.640 0.000 0.000 0.227 22 D C 1.159 177.481 176.300 0.037 0.000 1.012 22 D CA 0.509 54.538 54.000 0.047 0.000 0.905 22 D CB -0.072 40.749 40.800 0.034 0.000 0.895 22 D HN 0.343 nan 8.370 nan 0.000 0.532 23 R N -0.420 120.104 120.500 0.039 0.000 2.140 23 R HA 0.381 4.721 4.340 0.000 0.000 0.213 23 R C 1.368 177.671 176.300 0.005 0.000 1.059 23 R CA 0.773 56.884 56.100 0.019 0.000 1.000 23 R CB 0.436 30.747 30.300 0.018 0.000 0.910 23 R HN 0.331 nan 8.270 nan 0.000 0.455 24 G N 0.221 109.042 108.800 0.034 0.000 2.374 24 G HA2 0.009 3.969 3.960 0.000 0.000 0.067 24 G HA3 0.009 3.969 3.960 0.000 0.000 0.067 24 G C -1.369 173.616 174.900 0.142 0.000 1.023 24 G CA -0.302 44.799 45.100 0.001 0.000 1.131 24 G HN 0.179 nan 8.290 nan 0.000 0.436 25 F N -1.019 119.021 119.950 0.150 0.000 2.685 25 F HA 0.918 5.444 4.527 -0.000 0.000 0.315 25 F C -1.466 174.516 175.800 0.304 0.000 1.126 25 F CA -2.565 55.567 58.000 0.221 0.000 0.950 25 F CB 1.655 40.774 39.000 0.198 0.000 1.360 25 F HN 0.727 nan 8.300 nan 0.000 0.469 26 F N 2.873 123.201 119.950 0.631 0.000 2.569 26 F HA 0.778 5.305 4.527 0.000 0.000 0.312 26 F C -1.888 174.288 175.800 0.628 0.000 1.109 26 F CA -1.300 56.991 58.000 0.485 0.000 0.919 26 F CB 1.882 41.017 39.000 0.225 0.000 1.211 26 F HN 0.681 nan 8.300 nan 0.000 0.446 27 F N 1.691 121.418 119.950 -0.372 0.000 2.668 27 F HA 0.564 5.091 4.527 -0.000 0.000 0.309 27 F C -1.686 173.840 175.800 -0.458 0.000 1.117 27 F CA -1.246 56.646 58.000 -0.179 0.000 0.951 27 F CB 1.184 40.147 39.000 -0.062 0.000 1.323 27 F HN 0.420 nan 8.300 nan 0.000 0.451 28 E N 1.289 121.475 120.200 -0.023 0.000 2.105 28 E HA 0.227 4.577 4.350 0.000 0.000 0.285 28 E C 0.314 176.899 176.600 -0.025 0.000 1.055 28 E CA 0.089 56.429 56.400 -0.100 0.000 0.843 28 E CB 1.291 31.036 29.700 0.075 0.000 1.067 28 E HN 0.761 nan 8.360 nan 0.000 0.398 29 S N 3.449 119.002 115.700 -0.245 0.000 2.489 29 S HA -0.093 4.377 4.470 0.000 0.000 0.228 29 S C 0.191 174.805 174.600 0.022 0.000 0.995 29 S CA 0.303 58.476 58.200 -0.045 0.000 0.934 29 S CB 0.008 63.092 63.200 -0.193 0.000 0.771 29 S HN 0.573 nan 8.310 nan 0.000 0.522 30 Y N 1.113 121.308 120.300 -0.174 0.000 2.519 30 Y HA 0.592 5.143 4.550 0.001 0.000 0.336 30 Y C -1.782 174.038 175.900 -0.133 0.000 1.089 30 Y CA -1.361 56.615 58.100 -0.206 0.000 1.025 30 Y CB 1.425 39.700 38.460 -0.307 0.000 1.318 30 Y HN 0.142 nan 8.280 nan 0.000 0.452 31 N N 5.343 123.573 118.700 -0.783 0.000 2.500 31 N HA 0.120 4.860 4.740 0.000 0.000 0.291 31 N C -0.138 174.888 175.510 -0.807 0.000 1.092 31 N CA -0.260 52.404 53.050 -0.644 0.000 0.890 31 N CB 2.243 40.579 38.487 -0.253 0.000 1.466 31 N HN 1.076 nan 8.380 nan 0.000 0.507 32 Q N 2.829 122.165 119.800 -0.773 0.000 2.084 32 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 32 Q C 1.298 177.210 176.000 -0.148 0.000 0.978 32 Q CA 1.313 56.856 55.803 -0.434 0.000 0.844 32 Q CB 0.261 28.921 28.738 -0.131 0.000 0.898 32 Q HN 0.558 nan 8.270 nan 0.000 0.426 33 R N -0.267 120.155 120.500 -0.130 0.000 2.082 33 R HA -0.159 4.181 4.340 0.000 0.000 0.234 33 R C 2.312 178.583 176.300 -0.049 0.000 1.136 33 R CA 1.371 57.434 56.100 -0.063 0.000 0.935 33 R CB -0.541 29.727 30.300 -0.053 0.000 0.842 33 R HN 0.327 nan 8.270 nan 0.000 0.430 34 A N 0.555 123.333 122.820 -0.069 0.000 1.933 34 A HA -0.192 4.128 4.320 0.000 0.000 0.218 34 A C 1.984 179.562 177.584 -0.011 0.000 1.175 34 A CA 1.165 53.183 52.037 -0.033 0.000 0.628 34 A CB -0.617 18.364 19.000 -0.032 0.000 0.814 34 A HN 0.382 nan 8.150 nan 0.000 0.444 35 F N 0.765 120.587 119.950 -0.215 0.000 2.113 35 F HA -0.120 4.407 4.527 0.000 0.000 0.297 35 F C 2.239 177.953 175.800 -0.143 0.000 1.103 35 F CA 2.143 60.011 58.000 -0.221 0.000 1.248 35 F CB -0.186 38.645 39.000 -0.282 0.000 0.999 35 F HN 0.329 nan 8.300 nan 0.000 0.475 36 E N -0.179 120.042 120.200 0.035 0.000 2.150 36 E HA -0.257 4.093 4.350 0.000 0.000 0.193 36 E C 2.073 178.589 176.600 -0.140 0.000 0.985 36 E CA 1.282 57.640 56.400 -0.071 0.000 0.814 36 E CB -0.247 29.465 29.700 0.020 0.000 0.752 36 E HN 0.571 nan 8.360 nan 0.000 0.466 37 E N 0.543 120.690 120.200 -0.088 0.000 2.077 37 E HA -0.179 4.171 4.350 0.000 0.000 0.193 37 E C 1.974 178.515 176.600 -0.098 0.000 0.989 37 E CA 0.998 57.355 56.400 -0.070 0.000 0.800 37 E CB -0.007 29.671 29.700 -0.037 0.000 0.746 37 E HN 0.226 nan 8.360 nan 0.000 0.452 38 A N 0.340 123.090 122.820 -0.117 0.000 1.929 38 A HA -0.161 4.159 4.320 0.000 0.000 0.216 38 A C 2.441 179.900 177.584 -0.207 0.000 1.176 38 A CA 1.323 53.291 52.037 -0.116 0.000 0.628 38 A CB -0.734 18.278 19.000 0.020 0.000 0.816 38 A HN 0.655 nan 8.150 nan 0.000 0.444 39 C N -2.873 116.211 119.300 -0.361 0.000 2.634 39 C HA 0.525 4.985 4.460 0.000 0.000 0.268 39 C C 1.913 176.727 174.990 -0.293 0.000 1.322 39 C CA 0.432 59.215 59.018 -0.391 0.000 1.737 39 C CB -0.567 26.749 27.740 -0.706 0.000 1.976 39 C HN 1.657 nan 8.230 nan 0.000 0.547 40 G N 1.096 109.758 108.800 -0.230 0.000 2.141 40 G HA2 -0.094 3.866 3.960 0.000 0.000 0.242 40 G HA3 -0.094 3.866 3.960 0.000 0.000 0.242 40 G C -0.019 174.887 174.900 0.011 0.000 0.982 40 G CA 0.612 45.666 45.100 -0.076 0.000 0.662 40 G HN 1.456 nan 8.290 nan 0.000 0.527 41 H N -2.514 116.551 119.070 -0.008 0.000 3.014 41 H HA 0.597 5.152 4.556 -0.000 0.000 0.337 41 H C -3.329 172.010 175.328 0.018 0.000 1.320 41 H CA -1.644 54.413 56.048 0.015 0.000 1.128 41 H CB 0.777 30.563 29.762 0.039 0.000 1.862 41 H HN 0.065 nan 8.280 nan 0.000 0.536 42 P HA 0.197 nan 4.420 nan 0.000 0.272 42 P C -0.669 176.738 177.300 0.179 0.000 1.223 42 P CA -0.374 62.806 63.100 0.134 0.000 0.784 42 P CB 1.116 32.872 31.700 0.093 0.000 0.923 43 V N 1.420 121.375 119.914 0.067 0.000 2.971 43 V HA 0.578 4.698 4.120 0.000 0.000 0.309 43 V C -1.196 174.794 176.094 -0.174 0.000 1.130 43 V CA -0.367 61.888 62.300 -0.076 0.000 0.964 43 V CB 2.494 34.202 31.823 -0.192 0.000 1.029 43 V HN 0.520 nan 8.190 nan 0.000 0.427 44 S N 5.055 120.574 115.700 -0.301 0.000 2.672 44 S HA 0.681 5.151 4.470 0.000 0.000 0.291 44 S C -1.140 173.219 174.600 -0.401 0.000 1.145 44 S CA -0.274 57.782 58.200 -0.240 0.000 1.013 44 S CB 1.246 64.386 63.200 -0.100 0.000 1.017 44 S HN 0.510 nan 8.310 nan 0.000 0.487 45 F N 1.668 121.535 119.950 -0.138 0.000 2.404 45 F HA 0.409 4.935 4.527 -0.001 0.000 0.339 45 F C 1.343 177.036 175.800 -0.177 0.000 1.105 45 F CA -0.638 57.250 58.000 -0.188 0.000 1.087 45 F CB 1.477 40.287 39.000 -0.317 0.000 1.143 45 F HN 0.453 nan 8.300 nan 0.000 0.491 46 V N -0.658 119.220 119.914 -0.059 0.000 3.612 46 V HA 0.325 4.445 4.120 0.000 0.000 0.268 46 V C -0.127 175.892 176.094 -0.124 0.000 1.365 46 V CA 0.127 62.302 62.300 -0.208 0.000 1.044 46 V CB 0.128 31.523 31.823 -0.714 0.000 0.820 46 V HN 0.791 nan 8.190 nan 0.000 0.444 47 Q N 0.527 120.287 119.800 -0.067 0.000 2.315 47 Q HA 0.440 4.780 4.340 0.000 0.000 0.273 47 Q C -2.045 173.913 176.000 -0.069 0.000 1.053 47 Q CA -0.571 55.228 55.803 -0.006 0.000 0.817 47 Q CB 2.519 31.289 28.738 0.054 0.000 1.326 47 Q HN 0.464 nan 8.270 nan 0.000 0.423 48 D N 2.399 122.737 120.400 -0.103 0.000 2.278 48 D HA 0.419 5.059 4.640 0.000 0.000 0.245 48 D C -0.885 175.288 176.300 -0.213 0.000 1.052 48 D CA -0.354 53.530 54.000 -0.192 0.000 0.834 48 D CB 1.303 41.997 40.800 -0.177 0.000 1.194 48 D HN 0.340 nan 8.370 nan 0.000 0.481 49 N N 0.637 119.104 118.700 -0.387 0.000 2.335 49 N HA 0.361 5.101 4.740 0.000 0.000 0.304 49 N C -1.057 174.327 175.510 -0.210 0.000 1.135 49 N CA -0.444 52.368 53.050 -0.396 0.000 0.817 49 N CB 1.887 39.886 38.487 -0.813 0.000 1.294 49 N HN 0.460 nan 8.380 nan 0.000 0.497 50 H N -0.790 118.201 119.070 -0.132 0.000 2.934 50 H HA 0.446 5.002 4.556 0.000 0.000 0.340 50 H C -1.092 174.278 175.328 0.070 0.000 1.008 50 H CA -0.530 55.511 56.048 -0.013 0.000 1.317 50 H CB 0.851 30.590 29.762 -0.039 0.000 1.670 50 H HN 0.637 nan 8.280 nan 0.000 0.516 51 S N 4.621 120.603 115.700 0.470 0.000 2.599 51 S HA 0.557 5.027 4.470 0.000 0.000 0.294 51 S C -0.762 174.060 174.600 0.369 0.000 1.094 51 S CA -1.148 57.270 58.200 0.363 0.000 0.931 51 S CB 2.774 66.202 63.200 0.381 0.000 1.093 51 S HN 0.763 nan 8.310 nan 0.000 0.488 52 R N 0.624 121.275 120.500 0.252 0.000 2.561 52 R HA 0.710 5.050 4.340 0.000 0.000 0.297 52 R C -1.559 174.884 176.300 0.238 0.000 0.969 52 R CA -0.291 55.950 56.100 0.234 0.000 0.879 52 R CB 1.796 32.179 30.300 0.139 0.000 1.178 52 R HN 0.784 nan 8.270 nan 0.000 0.445 53 S N 1.718 117.590 115.700 0.287 0.000 2.548 53 S HA 0.596 5.066 4.470 0.000 0.000 0.276 53 S C -0.997 173.730 174.600 0.211 0.000 1.129 53 S CA -0.720 57.619 58.200 0.231 0.000 0.931 53 S CB 1.892 65.223 63.200 0.218 0.000 1.068 53 S HN 0.793 nan 8.310 nan 0.000 0.480 54 A N 2.084 124.943 122.820 0.065 0.000 2.287 54 A HA 0.613 4.933 4.320 0.000 0.000 0.273 54 A C 0.461 177.938 177.584 -0.178 0.000 1.091 54 A CA -0.470 51.431 52.037 -0.227 0.000 0.817 54 A CB 0.230 19.078 19.000 -0.254 0.000 1.069 54 A HN 0.831 nan 8.150 nan 0.000 0.492 55 R N -0.347 120.001 120.500 -0.254 0.000 2.537 55 R HA 0.258 4.598 4.340 0.000 0.000 0.281 55 R C 1.290 177.509 176.300 -0.135 0.000 0.988 55 R CA 1.632 57.643 56.100 -0.148 0.000 1.077 55 R CB -0.228 29.984 30.300 -0.147 0.000 0.932 55 R HN 1.687 nan 8.270 nan 0.000 0.409 56 G N 2.251 110.981 108.800 -0.116 0.000 2.225 56 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 56 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 56 G C 0.083 174.845 174.900 -0.231 0.000 0.988 56 G CA 0.069 45.071 45.100 -0.164 0.000 0.625 56 G HN 0.565 nan 8.290 nan 0.000 0.527 57 V N 1.487 121.282 119.914 -0.198 0.000 2.673 57 V HA 0.446 4.566 4.120 0.000 0.000 0.303 57 V C 0.727 176.589 176.094 -0.387 0.000 1.046 57 V CA 0.692 62.839 62.300 -0.255 0.000 1.126 57 V CB 1.574 33.300 31.823 -0.162 0.000 0.934 57 V HN 0.498 nan 8.190 nan 0.000 0.487 58 L N 6.869 127.773 121.223 -0.532 0.000 2.376 58 L HA 0.590 4.930 4.340 0.000 0.000 0.275 58 L C -0.289 176.146 176.870 -0.724 0.000 0.987 58 L CA -0.543 53.859 54.840 -0.729 0.000 0.828 58 L CB 1.129 42.637 42.059 -0.917 0.000 1.249 58 L HN 0.597 nan 8.230 nan 0.000 0.409 59 R N 4.242 124.177 120.500 -0.941 0.000 2.387 59 R HA 0.845 5.185 4.340 0.000 0.000 0.314 59 R C -0.288 175.523 176.300 -0.815 0.000 0.958 59 R CA -0.498 55.148 56.100 -0.757 0.000 0.846 59 R CB 1.817 31.681 30.300 -0.727 0.000 1.147 59 R HN 0.847 nan 8.270 nan 0.000 0.447 60 G N 1.823 110.099 108.800 -0.872 0.000 2.369 60 G HA2 0.021 3.981 3.960 0.000 0.000 0.295 60 G HA3 0.021 3.981 3.960 0.000 0.000 0.295 60 G C -1.586 173.074 174.900 -0.401 0.000 1.298 60 G CA -1.144 43.384 45.100 -0.953 0.000 0.940 60 G HN 0.344 nan 8.290 nan 0.000 0.536 61 L N 1.338 122.503 121.223 -0.095 0.000 2.260 61 L HA 0.500 4.840 4.340 0.000 0.000 0.289 61 L C 0.254 177.258 176.870 0.223 0.000 1.057 61 L CA -0.577 54.256 54.840 -0.011 0.000 0.811 61 L CB 0.898 43.036 42.059 0.132 0.000 1.184 61 L HN 0.562 nan 8.230 nan 0.000 0.429 62 H N 3.060 122.283 119.070 0.255 0.000 2.492 62 H HA 0.626 5.182 4.556 0.001 0.000 0.345 62 H C -1.194 174.421 175.328 0.479 0.000 1.136 62 H CA -0.758 55.460 56.048 0.283 0.000 1.202 62 H CB 1.892 31.769 29.762 0.191 0.000 1.524 62 H HN 0.525 nan 8.280 nan 0.000 0.506 63 Y N -1.061 119.454 120.300 0.360 0.000 2.677 63 Y HA 0.316 4.867 4.550 0.002 0.000 0.334 63 Y C -1.750 174.329 175.900 0.297 0.000 1.196 63 Y CA -1.325 56.989 58.100 0.356 0.000 1.059 63 Y CB 1.154 39.868 38.460 0.424 0.000 1.315 63 Y HN 0.491 nan 8.280 nan 0.000 0.455 64 Q N 1.809 121.847 119.800 0.398 0.000 2.333 64 Q HA 0.414 4.754 4.340 0.000 0.000 0.265 64 Q C 0.029 176.257 176.000 0.381 0.000 0.989 64 Q CA -0.823 55.144 55.803 0.274 0.000 0.842 64 Q CB 2.268 31.180 28.738 0.290 0.000 1.262 64 Q HN 0.817 nan 8.270 nan 0.000 0.451 65 I N -0.964 119.705 120.570 0.165 0.000 2.617 65 I HA 0.016 4.186 4.170 0.000 0.000 0.256 65 I C 0.517 176.697 176.117 0.106 0.000 1.167 65 I CA 0.732 62.059 61.300 0.045 0.000 1.469 65 I CB -0.134 37.798 38.000 -0.114 0.000 1.098 65 I HN 0.261 nan 8.210 nan 0.000 0.436 66 R N 0.615 121.081 120.500 -0.057 0.000 2.854 66 R HA 0.509 4.849 4.340 0.000 0.000 0.271 66 R C -0.410 175.869 176.300 -0.035 0.000 0.996 66 R CA -0.912 55.080 56.100 -0.179 0.000 0.961 66 R CB 1.151 31.055 30.300 -0.660 0.000 1.182 66 R HN 0.061 nan 8.270 nan 0.000 0.479 67 Q N -0.171 119.659 119.800 0.051 0.000 2.451 67 Q HA -0.208 4.132 4.340 0.000 0.000 0.305 67 Q C -0.861 175.256 176.000 0.195 0.000 1.345 67 Q CA 0.492 56.384 55.803 0.148 0.000 0.854 67 Q CB -0.964 27.905 28.738 0.217 0.000 1.162 67 Q HN 0.723 nan 8.270 nan 0.000 0.440 68 A N 1.051 123.993 122.820 0.203 0.000 2.498 68 A HA 0.250 4.570 4.320 0.000 0.000 0.239 68 A C 0.193 177.887 177.584 0.183 0.000 1.068 68 A CA 0.331 52.516 52.037 0.247 0.000 0.766 68 A CB 0.435 19.556 19.000 0.201 0.000 1.003 68 A HN 0.413 nan 8.150 nan 0.000 0.497 69 Q N 0.980 120.909 119.800 0.215 0.000 2.333 69 Q HA 0.490 4.830 4.340 0.000 0.000 0.265 69 Q C 0.408 176.506 176.000 0.163 0.000 0.989 69 Q CA -0.378 55.545 55.803 0.200 0.000 0.842 69 Q CB 1.969 30.865 28.738 0.263 0.000 1.262 69 Q HN 0.926 nan 8.270 nan 0.000 0.451 70 G N 2.454 111.344 108.800 0.149 0.000 2.483 70 G HA2 0.291 4.252 3.960 0.000 0.000 0.248 70 G HA3 0.291 4.252 3.960 0.000 0.000 0.248 70 G C -0.589 174.486 174.900 0.291 0.000 1.248 70 G CA -0.303 44.852 45.100 0.091 0.000 0.838 70 G HN 0.438 nan 8.290 nan 0.000 0.566 71 K N 0.658 121.168 120.400 0.185 0.000 2.507 71 K HA 0.342 4.662 4.320 0.000 0.000 0.251 71 K C -1.497 175.325 176.600 0.371 0.000 0.943 71 K CA -0.827 55.634 56.287 0.290 0.000 0.794 71 K CB 2.497 35.025 32.500 0.047 0.000 1.188 71 K HN 0.281 nan 8.250 nan 0.000 0.428 72 L N 4.528 125.964 121.223 0.355 0.000 2.276 72 L HA 0.410 4.750 4.340 0.000 0.000 0.286 72 L C -0.826 176.030 176.870 -0.024 0.000 1.024 72 L CA -0.617 54.345 54.840 0.204 0.000 0.826 72 L CB 1.376 43.376 42.059 -0.098 0.000 1.211 72 L HN 0.477 nan 8.230 nan 0.000 0.422 73 V N 3.933 123.826 119.914 -0.035 0.000 2.815 73 V HA 0.930 5.050 4.120 0.000 0.000 0.314 73 V C -0.574 175.334 176.094 -0.310 0.000 1.064 73 V CA -0.587 61.568 62.300 -0.242 0.000 0.952 73 V CB 1.837 33.540 31.823 -0.201 0.000 1.020 73 V HN 0.999 nan 8.190 nan 0.000 0.439 74 R N 2.768 122.922 120.500 -0.576 0.000 2.728 74 R HA 0.880 5.220 4.340 0.000 0.000 0.274 74 R C -1.346 174.664 176.300 -0.484 0.000 1.030 74 R CA -0.473 55.398 56.100 -0.382 0.000 0.876 74 R CB 1.652 31.835 30.300 -0.196 0.000 1.259 74 R HN 1.400 nan 8.270 nan 0.000 0.468 75 A N 0.328 123.017 122.820 -0.219 0.000 2.318 75 A HA 0.487 4.807 4.320 0.000 0.000 0.317 75 A C 0.427 177.981 177.584 -0.052 0.000 1.159 75 A CA -0.355 51.614 52.037 -0.114 0.000 0.799 75 A CB 1.516 20.519 19.000 0.004 0.000 1.194 75 A HN 0.868 nan 8.150 nan 0.000 0.479 76 T N -0.095 114.434 114.554 -0.043 0.000 2.990 76 T HA 0.382 4.732 4.350 0.000 0.000 0.250 76 T C 0.104 174.837 174.700 0.056 0.000 1.041 76 T CA 0.308 62.412 62.100 0.006 0.000 1.010 76 T CB -0.250 68.590 68.868 -0.046 0.000 1.003 76 T HN 0.566 nan 8.240 nan 0.000 0.499 77 L N 0.946 122.211 121.223 0.069 0.000 2.436 77 L HA 0.692 5.032 4.340 0.000 0.000 0.268 77 L C 0.305 177.245 176.870 0.116 0.000 0.974 77 L CA 0.840 55.740 54.840 0.099 0.000 0.826 77 L CB 1.491 43.617 42.059 0.113 0.000 1.291 77 L HN 0.512 nan 8.230 nan 0.000 0.406 78 G N 3.314 112.182 108.800 0.112 0.000 2.593 78 G HA2 -0.175 3.785 3.960 0.000 0.000 0.237 78 G HA3 -0.175 3.785 3.960 0.000 0.000 0.237 78 G C -0.641 174.325 174.900 0.110 0.000 1.312 78 G CA 0.261 45.433 45.100 0.119 0.000 0.896 78 G HN 0.976 nan 8.290 nan 0.000 0.574 79 E N -1.281 118.994 120.200 0.124 0.000 2.308 79 E HA 0.569 4.919 4.350 0.000 0.000 0.275 79 E C -0.410 176.295 176.600 0.175 0.000 0.890 79 E CA -0.469 56.010 56.400 0.132 0.000 0.754 79 E CB 2.127 31.895 29.700 0.114 0.000 1.207 79 E HN 1.590 nan 8.360 nan 0.000 0.426 80 V N 1.051 121.090 119.914 0.208 0.000 3.001 80 V HA 0.675 4.795 4.120 0.000 0.000 0.314 80 V C -1.125 175.174 176.094 0.342 0.000 1.099 80 V CA -0.981 61.491 62.300 0.286 0.000 0.989 80 V CB 1.611 33.613 31.823 0.298 0.000 1.040 80 V HN 0.667 nan 8.190 nan 0.000 0.434 81 F N 2.435 122.529 119.950 0.240 0.000 2.391 81 F HA 0.695 5.221 4.527 -0.000 0.000 0.359 81 F C -0.212 175.767 175.800 0.299 0.000 1.122 81 F CA -0.417 57.723 58.000 0.233 0.000 1.120 81 F CB 0.884 40.017 39.000 0.220 0.000 1.142 81 F HN 0.878 nan 8.300 nan 0.000 0.483 82 D N 4.591 124.867 120.400 -0.208 0.000 2.192 82 D HA 0.605 5.245 4.640 0.000 0.000 0.246 82 D C -1.502 174.628 176.300 -0.283 0.000 1.042 82 D CA -0.301 53.675 54.000 -0.041 0.000 0.847 82 D CB 1.650 42.553 40.800 0.172 0.000 1.186 82 D HN 0.315 nan 8.370 nan 0.000 0.461 83 V N 2.239 122.099 119.914 -0.091 0.000 2.656 83 V HA 0.807 4.927 4.120 0.000 0.000 0.307 83 V C -0.379 175.787 176.094 0.119 0.000 1.051 83 V CA -0.850 61.390 62.300 -0.100 0.000 0.893 83 V CB 1.592 33.239 31.823 -0.294 0.000 0.999 83 V HN 0.740 nan 8.190 nan 0.000 0.426 84 A N 4.150 127.062 122.820 0.154 0.000 2.343 84 A HA 0.896 5.216 4.320 0.000 0.000 0.316 84 A C -1.053 176.729 177.584 0.329 0.000 1.104 84 A CA -0.550 51.627 52.037 0.233 0.000 0.768 84 A CB 1.668 20.722 19.000 0.090 0.000 1.213 84 A HN 0.703 nan 8.150 nan 0.000 0.456 85 V N 2.448 122.569 119.914 0.344 0.000 2.487 85 V HA 0.289 4.409 4.120 0.000 0.000 0.298 85 V C -0.602 175.497 176.094 0.008 0.000 1.028 85 V CA -0.725 61.681 62.300 0.176 0.000 0.860 85 V CB 1.783 33.603 31.823 -0.004 0.000 0.991 85 V HN 0.927 nan 8.190 nan 0.000 0.427 86 D N 4.202 124.467 120.400 -0.226 0.000 2.338 86 D HA 0.231 4.871 4.640 0.000 0.000 0.255 86 D C 0.356 176.507 176.300 -0.247 0.000 1.237 86 D CA 0.177 53.759 54.000 -0.696 0.000 0.883 86 D CB 1.112 41.630 40.800 -0.470 0.000 1.087 86 D HN 0.495 nan 8.370 nan 0.000 0.485 87 L N 3.860 124.993 121.223 -0.151 0.000 2.872 87 L HA 0.246 4.586 4.340 0.000 0.000 0.245 87 L C 0.639 177.753 176.870 0.407 0.000 1.211 87 L CA -0.199 54.802 54.840 0.267 0.000 1.013 87 L CB 0.175 42.307 42.059 0.122 0.000 1.326 87 L HN 0.061 nan 8.230 nan 0.000 0.525 88 R N 0.592 121.207 120.500 0.191 0.000 2.220 88 R HA 0.161 4.501 4.340 0.000 0.000 0.340 88 R C 1.147 177.314 176.300 -0.221 0.000 1.076 88 R CA -0.244 55.877 56.100 0.035 0.000 0.920 88 R CB 0.814 31.076 30.300 -0.064 0.000 1.062 88 R HN 0.124 nan 8.270 nan 0.000 0.469 89 R N 2.286 122.436 120.500 -0.584 0.000 2.117 89 R HA -0.155 4.186 4.340 0.000 0.000 0.243 89 R C 1.713 177.602 176.300 -0.685 0.000 1.143 89 R CA 1.947 57.273 56.100 -1.290 0.000 0.968 89 R CB -0.153 29.696 30.300 -0.752 0.000 0.863 89 R HN 0.792 nan 8.270 nan 0.000 0.444 90 G N -0.632 107.979 108.800 -0.315 0.000 2.712 90 G HA2 -0.102 3.858 3.960 0.000 0.000 0.212 90 G HA3 -0.102 3.858 3.960 0.000 0.000 0.212 90 G C 0.268 175.121 174.900 -0.079 0.000 1.142 90 G CA 0.083 45.088 45.100 -0.158 0.000 0.789 90 G HN 0.290 nan 8.290 nan 0.000 0.535 91 S N 1.079 116.746 115.700 -0.056 0.000 2.564 91 S HA 0.280 4.750 4.470 0.000 0.000 0.278 91 S C -0.479 174.161 174.600 0.066 0.000 1.333 91 S CA -1.073 57.137 58.200 0.016 0.000 1.048 91 S CB 1.521 64.735 63.200 0.022 0.000 0.900 91 S HN 0.051 nan 8.310 nan 0.000 0.505 92 P HA -0.014 nan 4.420 nan 0.000 0.225 92 P C 0.688 178.031 177.300 0.072 0.000 1.148 92 P CA 0.977 64.112 63.100 0.058 0.000 0.779 92 P CB -0.389 31.332 31.700 0.036 0.000 0.780 93 T N -4.609 109.991 114.554 0.076 0.000 3.248 93 T HA 0.206 4.556 4.350 0.000 0.000 0.271 93 T C 0.025 174.773 174.700 0.081 0.000 1.005 93 T CA -0.836 61.299 62.100 0.057 0.000 0.902 93 T CB -1.156 67.734 68.868 0.036 0.000 1.102 93 T HN -0.192 nan 8.240 nan 0.000 0.548 94 F N 2.873 122.812 119.950 -0.017 0.000 2.602 94 F HA 0.438 4.965 4.527 -0.001 0.000 0.385 94 F C 1.426 177.265 175.800 0.065 0.000 1.063 94 F CA 0.596 58.602 58.000 0.010 0.000 1.233 94 F CB -0.212 38.816 39.000 0.048 0.000 1.067 94 F HN 0.509 nan 8.300 nan 0.000 0.564 95 G N 3.914 112.377 108.800 -0.561 0.000 2.179 95 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 95 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 95 G C 0.198 174.925 174.900 -0.288 0.000 0.977 95 G CA 0.292 45.029 45.100 -0.604 0.000 0.641 95 G HN 0.735 nan 8.290 nan 0.000 0.533 96 Q N -0.516 119.195 119.800 -0.150 0.000 2.212 96 Q HA 0.643 4.984 4.340 0.000 0.000 0.238 96 Q C 0.322 176.341 176.000 0.032 0.000 0.955 96 Q CA -0.449 55.307 55.803 -0.078 0.000 0.906 96 Q CB 1.237 29.918 28.738 -0.095 0.000 1.215 96 Q HN 0.652 nan 8.270 nan 0.000 0.478 97 W N -0.193 121.048 121.300 -0.098 0.000 3.031 97 W HA 0.663 5.324 4.660 0.001 0.000 0.337 97 W C -1.558 174.934 176.519 -0.045 0.000 1.187 97 W CA -1.124 56.179 57.345 -0.069 0.000 1.166 97 W CB 0.252 29.635 29.460 -0.129 0.000 1.437 97 W HN 0.499 nan 8.180 nan 0.000 0.551 98 V N -0.393 119.631 119.914 0.185 0.000 2.962 98 V HA 1.042 5.162 4.120 0.000 0.000 0.313 98 V C -0.474 175.745 176.094 0.208 0.000 1.099 98 V CA -0.647 61.674 62.300 0.036 0.000 0.971 98 V CB 1.325 33.132 31.823 -0.026 0.000 1.028 98 V HN 1.123 nan 8.190 nan 0.000 0.430 99 G N 1.521 110.406 108.800 0.142 0.000 2.667 99 G HA2 0.753 4.713 3.960 0.000 0.000 0.298 99 G HA3 0.753 4.713 3.960 0.000 0.000 0.298 99 G C -1.539 173.303 174.900 -0.097 0.000 1.377 99 G CA -0.481 44.539 45.100 -0.132 0.000 0.964 99 G HN 0.726 nan 8.290 nan 0.000 0.493 100 E N 0.445 120.488 120.200 -0.261 0.000 2.383 100 E HA 0.321 4.671 4.350 0.000 0.000 0.275 100 E C -0.581 176.055 176.600 0.060 0.000 0.918 100 E CA -0.820 55.584 56.400 0.007 0.000 0.764 100 E CB 2.623 32.332 29.700 0.015 0.000 1.252 100 E HN 0.495 nan 8.360 nan 0.000 0.449 101 R N 1.613 122.248 120.500 0.224 0.000 2.265 101 R HA 0.449 4.789 4.340 0.000 0.000 0.314 101 R C -0.192 176.188 176.300 0.133 0.000 1.053 101 R CA -0.244 55.996 56.100 0.234 0.000 0.931 101 R CB 0.417 30.859 30.300 0.237 0.000 1.024 101 R HN 0.251 nan 8.270 nan 0.000 0.457 102 L N 2.057 123.357 121.223 0.128 0.000 2.341 102 L HA 0.494 4.834 4.340 0.000 0.000 0.278 102 L C 0.092 177.010 176.870 0.080 0.000 1.005 102 L CA -0.650 54.239 54.840 0.081 0.000 0.818 102 L CB 1.880 43.981 42.059 0.070 0.000 1.259 102 L HN 0.705 nan 8.230 nan 0.000 0.418 103 S N 1.004 116.730 115.700 0.044 0.000 2.627 103 S HA 0.683 5.153 4.470 0.000 0.000 0.283 103 S C 0.585 175.193 174.600 0.013 0.000 1.127 103 S CA -0.121 58.105 58.200 0.044 0.000 0.863 103 S CB 1.883 65.112 63.200 0.049 0.000 1.121 103 S HN 0.652 nan 8.310 nan 0.000 0.479 104 A N 0.787 123.626 122.820 0.031 0.000 1.940 104 A HA -0.041 4.279 4.320 0.000 0.000 0.219 104 A C 1.778 179.359 177.584 -0.006 0.000 1.176 104 A CA 2.005 54.062 52.037 0.033 0.000 0.631 104 A CB -1.065 17.978 19.000 0.072 0.000 0.814 104 A HN 0.862 nan 8.150 nan 0.000 0.446 105 E N 0.264 120.459 120.200 -0.009 0.000 2.086 105 E HA -0.117 4.233 4.350 0.000 0.000 0.190 105 E C 1.843 178.382 176.600 -0.102 0.000 0.975 105 E CA 1.282 57.656 56.400 -0.043 0.000 0.813 105 E CB -0.299 29.397 29.700 -0.005 0.000 0.768 105 E HN 0.868 nan 8.360 nan 0.000 0.457 106 N N 0.900 119.555 118.700 -0.074 0.000 2.409 106 N HA -0.129 4.611 4.740 0.000 0.000 0.179 106 N C -0.014 175.409 175.510 -0.145 0.000 1.032 106 N CA 0.797 53.791 53.050 -0.094 0.000 0.898 106 N CB 0.009 38.471 38.487 -0.043 0.000 0.971 106 N HN -0.024 nan 8.380 nan 0.000 0.441 107 K N -1.123 119.188 120.400 -0.149 0.000 3.274 107 K HA -0.221 4.099 4.320 0.000 0.000 0.300 107 K C -0.632 175.902 176.600 -0.110 0.000 1.230 107 K CA 0.562 56.732 56.287 -0.195 0.000 0.884 107 K CB -1.300 30.921 32.500 -0.465 0.000 1.242 107 K HN 0.400 nan 8.250 nan 0.000 0.467 108 R N 1.194 121.662 120.500 -0.053 0.000 2.641 108 R HA 0.197 4.537 4.340 0.000 0.000 0.269 108 R C 0.126 176.443 176.300 0.028 0.000 1.074 108 R CA 0.287 56.387 56.100 0.000 0.000 1.133 108 R CB 0.536 30.842 30.300 0.010 0.000 1.029 108 R HN 0.172 nan 8.270 nan 0.000 0.488 109 Q N 1.688 121.545 119.800 0.094 0.000 2.389 109 Q HA 0.422 4.762 4.340 0.000 0.000 0.277 109 Q C -1.028 175.095 176.000 0.205 0.000 1.082 109 Q CA -0.704 55.171 55.803 0.120 0.000 0.810 109 Q CB 2.996 31.822 28.738 0.147 0.000 1.374 109 Q HN 0.350 nan 8.270 nan 0.000 0.422 110 M N 1.876 121.581 119.600 0.175 0.000 2.383 110 M HA 0.396 4.876 4.480 0.000 0.000 0.325 110 M C -1.618 174.871 176.300 0.315 0.000 1.092 110 M CA -0.483 54.941 55.300 0.206 0.000 0.961 110 M CB 2.083 34.737 32.600 0.089 0.000 1.672 110 M HN 0.640 nan 8.290 nan 0.000 0.438 111 W N 7.157 128.581 121.300 0.206 0.000 2.291 111 W HA 0.566 5.226 4.660 0.000 0.000 0.312 111 W C -2.167 174.378 176.519 0.042 0.000 1.061 111 W CA -0.621 56.876 57.345 0.254 0.000 1.296 111 W CB 0.590 30.351 29.460 0.501 0.000 1.223 111 W HN 0.571 nan 8.180 nan 0.000 0.421 112 I N 9.589 129.815 120.570 -0.573 0.000 2.405 112 I HA 0.218 4.388 4.170 0.000 0.000 0.280 112 I C -1.981 173.496 176.117 -1.066 0.000 1.027 112 I CA -2.232 58.582 61.300 -0.810 0.000 1.161 112 I CB 1.318 39.071 38.000 -0.411 0.000 1.300 112 I HN 0.128 nan 8.210 nan 0.000 0.463 113 P HA 0.085 nan 4.420 nan 0.000 0.272 113 P C -0.109 177.046 177.300 -0.242 0.000 1.240 113 P CA -0.347 62.267 63.100 -0.809 0.000 0.791 113 P CB 0.567 32.026 31.700 -0.401 0.000 0.978 114 A N 1.250 124.002 122.820 -0.113 0.000 2.587 114 A HA 0.361 4.681 4.320 0.000 0.000 0.235 114 A C 1.467 178.937 177.584 -0.190 0.000 1.044 114 A CA 1.068 53.052 52.037 -0.088 0.000 0.754 114 A CB -1.614 17.350 19.000 -0.061 0.000 0.968 114 A HN 0.897 nan 8.150 nan 0.000 0.509 115 G N 0.536 109.002 108.800 -0.556 0.000 2.201 115 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 115 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 115 G C -0.038 174.656 174.900 -0.344 0.000 0.994 115 G CA 0.119 44.667 45.100 -0.920 0.000 0.644 115 G HN 0.720 nan 8.290 nan 0.000 0.508 116 F N 1.289 121.154 119.950 -0.142 0.000 2.507 116 F HA 0.772 5.299 4.527 -0.000 0.000 0.327 116 F C 0.692 176.568 175.800 0.127 0.000 1.068 116 F CA -0.394 57.611 58.000 0.007 0.000 0.965 116 F CB 2.002 40.981 39.000 -0.035 0.000 1.192 116 F HN 0.252 nan 8.300 nan 0.000 0.476 117 A N 1.526 124.506 122.820 0.266 0.000 2.293 117 A HA 0.442 4.762 4.320 0.000 0.000 0.302 117 A C -1.223 176.573 177.584 0.352 0.000 1.119 117 A CA -0.319 51.906 52.037 0.313 0.000 0.823 117 A CB 0.563 19.669 19.000 0.177 0.000 1.097 117 A HN 0.891 nan 8.150 nan 0.000 0.491 118 H N 0.221 119.430 119.070 0.231 0.000 2.679 118 H HA 0.621 5.176 4.556 -0.000 0.000 0.360 118 H C -0.414 174.966 175.328 0.087 0.000 1.105 118 H CA -0.072 56.068 56.048 0.152 0.000 1.196 118 H CB 1.907 31.751 29.762 0.137 0.000 1.636 118 H HN 0.957 nan 8.280 nan 0.000 0.531 119 G N 3.071 111.605 108.800 -0.443 0.000 2.692 119 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 119 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 119 G C -1.974 172.804 174.900 -0.202 0.000 1.423 119 G CA -0.767 44.066 45.100 -0.445 0.000 0.843 119 G HN 0.557 nan 8.290 nan 0.000 0.486 120 F N -0.956 118.807 119.950 -0.312 0.000 2.631 120 F HA 0.827 5.355 4.527 0.000 0.000 0.308 120 F C -1.507 174.234 175.800 -0.098 0.000 1.097 120 F CA -1.546 56.393 58.000 -0.101 0.000 0.952 120 F CB 1.889 40.736 39.000 -0.255 0.000 1.307 120 F HN 0.571 nan 8.300 nan 0.000 0.450 121 V N 3.022 123.063 119.914 0.211 0.000 2.604 121 V HA 0.690 4.810 4.120 0.000 0.000 0.305 121 V C -1.144 175.075 176.094 0.208 0.000 1.043 121 V CA -0.849 61.461 62.300 0.017 0.000 0.888 121 V CB 2.090 33.914 31.823 0.002 0.000 0.995 121 V HN 0.830 nan 8.190 nan 0.000 0.429 122 V N 7.987 127.962 119.914 0.102 0.000 2.432 122 V HA 0.250 4.370 4.120 0.000 0.000 0.271 122 V C 0.887 177.030 176.094 0.083 0.000 1.046 122 V CA 0.031 62.420 62.300 0.149 0.000 0.945 122 V CB 1.171 33.062 31.823 0.112 0.000 0.992 122 V HN 0.836 nan 8.190 nan 0.000 0.471 123 L N 3.507 124.798 121.223 0.114 0.000 2.590 123 L HA 0.167 4.507 4.340 0.000 0.000 0.227 123 L C 1.138 178.038 176.870 0.051 0.000 1.099 123 L CA 0.220 55.106 54.840 0.076 0.000 0.872 123 L CB 0.194 42.315 42.059 0.103 0.000 1.088 123 L HN 0.770 nan 8.230 nan 0.000 0.479 124 S N -1.727 114.009 115.700 0.061 0.000 2.718 124 S HA 0.200 4.670 4.470 0.000 0.000 0.300 124 S C 0.859 175.460 174.600 0.002 0.000 1.117 124 S CA -0.710 57.519 58.200 0.049 0.000 1.002 124 S CB 2.109 65.361 63.200 0.087 0.000 1.092 124 S HN 0.163 nan 8.310 nan 0.000 0.542 125 E N -0.093 120.106 120.200 -0.003 0.000 2.086 125 E HA -0.213 4.137 4.350 0.000 0.000 0.205 125 E C -0.663 175.749 176.600 -0.314 0.000 1.027 125 E CA 1.658 57.999 56.400 -0.099 0.000 0.830 125 E CB -0.029 29.693 29.700 0.038 0.000 0.751 125 E HN 0.690 nan 8.360 nan 0.000 0.456 126 Y N -2.139 118.194 120.300 0.056 0.000 2.609 126 Y HA 0.618 5.167 4.550 -0.001 0.000 0.342 126 Y C -0.515 175.441 175.900 0.093 0.000 1.058 126 Y CA -0.648 57.494 58.100 0.070 0.000 1.055 126 Y CB 2.288 40.788 38.460 0.067 0.000 1.292 126 Y HN 0.009 nan 8.280 nan 0.000 0.476 127 A N 1.173 124.171 122.820 0.296 0.000 2.422 127 A HA 0.704 5.024 4.320 0.000 0.000 0.302 127 A C -1.443 176.293 177.584 0.255 0.000 1.041 127 A CA -0.823 51.359 52.037 0.241 0.000 0.708 127 A CB 1.246 20.381 19.000 0.225 0.000 1.257 127 A HN 0.734 nan 8.150 nan 0.000 0.414 128 E N 0.938 121.263 120.200 0.208 0.000 2.151 128 E HA 0.481 4.831 4.350 0.000 0.000 0.275 128 E C -1.837 174.847 176.600 0.141 0.000 0.936 128 E CA -0.236 56.289 56.400 0.209 0.000 0.777 128 E CB 2.233 32.058 29.700 0.208 0.000 1.108 128 E HN 0.506 nan 8.360 nan 0.000 0.401 129 F N 4.287 124.220 119.950 -0.029 0.000 2.477 129 F HA 0.402 4.929 4.527 0.000 0.000 0.335 129 F C -1.386 174.374 175.800 -0.067 0.000 1.130 129 F CA -0.731 57.199 58.000 -0.118 0.000 0.948 129 F CB 0.718 39.539 39.000 -0.298 0.000 1.154 129 F HN 0.280 nan 8.300 nan 0.000 0.439 130 L N 7.135 128.103 121.223 -0.424 0.000 2.334 130 L HA 0.558 4.898 4.340 0.000 0.000 0.276 130 L C -1.303 175.405 176.870 -0.269 0.000 1.014 130 L CA -1.240 53.410 54.840 -0.316 0.000 0.815 130 L CB 1.721 43.560 42.059 -0.366 0.000 1.268 130 L HN 0.699 nan 8.230 nan 0.000 0.428 131 Y N -0.230 119.933 120.300 -0.228 0.000 2.519 131 Y HA 0.595 5.145 4.550 -0.001 0.000 0.336 131 Y C -1.319 174.488 175.900 -0.156 0.000 1.089 131 Y CA -1.361 56.623 58.100 -0.193 0.000 1.025 131 Y CB 1.330 39.775 38.460 -0.024 0.000 1.318 131 Y HN 0.379 nan 8.280 nan 0.000 0.452 132 K N 2.359 122.665 120.400 -0.157 0.000 2.159 132 K HA 0.628 4.948 4.320 0.000 0.000 0.266 132 K C -0.725 175.952 176.600 0.128 0.000 0.975 132 K CA -0.813 55.305 56.287 -0.281 0.000 0.865 132 K CB 1.906 33.819 32.500 -0.978 0.000 1.087 132 K HN 0.858 nan 8.250 nan 0.000 0.446 133 T N -2.155 112.555 114.554 0.261 0.000 2.863 133 T HA 0.167 4.517 4.350 0.000 0.000 0.285 133 T C 1.027 175.902 174.700 0.293 0.000 1.009 133 T CA -0.852 61.465 62.100 0.361 0.000 0.989 133 T CB 1.555 70.583 68.868 0.266 0.000 1.004 133 T HN 0.637 nan 8.240 nan 0.000 0.455 134 T N -1.347 113.316 114.554 0.182 0.000 3.113 134 T HA 0.173 4.523 4.350 0.000 0.000 0.256 134 T C 0.208 174.858 174.700 -0.083 0.000 1.131 134 T CA 0.367 62.437 62.100 -0.050 0.000 1.074 134 T CB -0.161 68.677 68.868 -0.049 0.000 0.944 134 T HN 0.681 nan 8.240 nan 0.000 0.516 135 D N -0.710 119.662 120.400 -0.046 0.000 2.579 135 D HA 0.454 5.094 4.640 0.000 0.000 0.257 135 D C -1.252 174.993 176.300 -0.093 0.000 1.176 135 D CA -1.147 52.789 54.000 -0.107 0.000 0.914 135 D CB 1.638 42.477 40.800 0.065 0.000 1.431 135 D HN 0.096 nan 8.370 nan 0.000 0.454 136 F N 0.472 120.526 119.950 0.173 0.000 2.382 136 F HA 0.240 4.767 4.527 0.000 0.000 0.331 136 F C 0.556 176.517 175.800 0.267 0.000 1.121 136 F CA -0.823 57.300 58.000 0.204 0.000 1.183 136 F CB 0.506 39.602 39.000 0.160 0.000 1.207 136 F HN 0.262 nan 8.300 nan 0.000 0.555 137 W N 3.234 124.718 121.300 0.307 0.000 2.385 137 W HA 0.326 4.984 4.660 -0.003 0.000 0.336 137 W C -0.674 175.952 176.519 0.179 0.000 1.351 137 W CA -0.768 56.705 57.345 0.213 0.000 1.295 137 W CB -0.001 29.560 29.460 0.169 0.000 1.239 137 W HN 0.426 nan 8.180 nan 0.000 0.565 138 A N 9.743 132.428 122.820 -0.225 0.000 2.745 138 A HA 0.353 4.673 4.320 0.000 0.000 0.301 138 A C -1.570 175.713 177.584 -0.501 0.000 1.188 138 A CA -1.021 50.791 52.037 -0.375 0.000 0.746 138 A CB 0.986 19.978 19.000 -0.013 0.000 1.207 138 A HN 0.500 nan 8.150 nan 0.000 0.432 139 P HA -0.211 nan 4.420 nan 0.000 0.218 139 P C 1.200 178.321 177.300 -0.300 0.000 1.149 139 P CA 1.442 64.247 63.100 -0.491 0.000 0.817 139 P CB 0.228 31.600 31.700 -0.547 0.000 0.785 140 E N -0.114 119.847 120.200 -0.398 0.000 2.265 140 E HA -0.213 4.137 4.350 0.000 0.000 0.196 140 E C 0.988 177.406 176.600 -0.303 0.000 0.996 140 E CA 1.322 57.497 56.400 -0.375 0.000 0.832 140 E CB -1.031 28.371 29.700 -0.497 0.000 0.756 140 E HN 0.415 nan 8.360 nan 0.000 0.491 141 H N 0.570 119.586 119.070 -0.091 0.000 2.652 141 H HA 0.336 4.893 4.556 0.002 0.000 0.274 141 H C -0.039 175.246 175.328 -0.070 0.000 1.021 141 H CA -0.262 55.754 56.048 -0.054 0.000 1.187 141 H CB 0.293 30.052 29.762 -0.006 0.000 1.505 141 H HN 0.269 nan 8.280 nan 0.000 0.530 142 E N 2.002 122.201 120.200 -0.001 0.000 2.384 142 E HA 0.152 4.502 4.350 0.000 0.000 0.266 142 E C 0.249 176.752 176.600 -0.162 0.000 1.012 142 E CA 0.162 56.529 56.400 -0.055 0.000 0.901 142 E CB 1.037 30.722 29.700 -0.024 0.000 0.967 142 E HN 0.090 nan 8.360 nan 0.000 0.435 143 R N 1.120 121.405 120.500 -0.358 0.000 2.836 143 R HA 0.551 4.891 4.340 0.000 0.000 0.269 143 R C -1.132 174.960 176.300 -0.346 0.000 1.010 143 R CA -0.720 55.108 56.100 -0.454 0.000 0.930 143 R CB 1.764 31.576 30.300 -0.813 0.000 1.218 143 R HN 0.601 nan 8.270 nan 0.000 0.473 144 C N 2.176 121.437 119.300 -0.065 0.000 2.686 144 C HA 0.655 5.115 4.460 0.000 0.000 0.318 144 C C -0.779 174.353 174.990 0.237 0.000 1.160 144 C CA -0.546 58.581 59.018 0.181 0.000 1.396 144 C CB 0.616 28.476 27.740 0.200 0.000 1.924 144 C HN 0.767 nan 8.230 nan 0.000 0.471 145 I N 4.974 125.727 120.570 0.305 0.000 2.412 145 I HA 0.348 4.518 4.170 0.000 0.000 0.296 145 I C 0.326 176.542 176.117 0.166 0.000 0.987 145 I CA -0.602 60.839 61.300 0.235 0.000 1.180 145 I CB 1.819 39.966 38.000 0.245 0.000 1.340 145 I HN 0.472 nan 8.210 nan 0.000 0.455 146 V N 7.568 127.553 119.914 0.119 0.000 2.673 146 V HA -0.059 4.061 4.120 0.000 0.000 0.303 146 V C 1.011 177.141 176.094 0.061 0.000 1.046 146 V CA 0.134 62.491 62.300 0.095 0.000 1.126 146 V CB 0.769 32.604 31.823 0.020 0.000 0.934 146 V HN 0.941 nan 8.190 nan 0.000 0.487 147 W N 6.626 127.901 121.300 -0.042 0.000 2.321 147 W HA -0.201 4.458 4.660 -0.001 0.000 0.306 147 W C 1.113 177.713 176.519 0.135 0.000 1.217 147 W CA 1.536 58.866 57.345 -0.024 0.000 1.257 147 W CB -1.073 28.173 29.460 -0.358 0.000 1.145 147 W HN 0.831 nan 8.180 nan 0.000 0.509 148 N N 1.417 119.531 118.700 -0.976 0.000 2.376 148 N HA 0.003 4.743 4.740 0.000 0.000 0.249 148 N C -0.991 174.258 175.510 -0.435 0.000 1.140 148 N CA -0.146 52.360 53.050 -0.907 0.000 0.870 148 N CB -1.039 36.431 38.487 -1.695 0.000 1.124 148 N HN 0.081 nan 8.380 nan 0.000 0.505 149 D N 1.526 121.783 120.400 -0.239 0.000 2.531 149 D HA 0.004 4.644 4.640 0.000 0.000 0.239 149 D C -1.125 175.114 176.300 -0.101 0.000 1.144 149 D CA -1.089 52.839 54.000 -0.120 0.000 0.869 149 D CB 1.267 42.045 40.800 -0.037 0.000 1.160 149 D HN 0.152 nan 8.370 nan 0.000 0.484 150 P HA -0.062 nan 4.420 nan 0.000 0.233 150 P C 0.406 177.704 177.300 -0.004 0.000 1.167 150 P CA 0.847 63.920 63.100 -0.046 0.000 0.770 150 P CB 0.334 32.011 31.700 -0.039 0.000 0.837 151 E N -0.242 119.977 120.200 0.031 0.000 2.102 151 E HA 0.050 4.400 4.350 0.000 0.000 0.190 151 E C 2.097 178.714 176.600 0.028 0.000 0.971 151 E CA 0.425 56.868 56.400 0.073 0.000 0.821 151 E CB -0.331 29.483 29.700 0.190 0.000 0.777 151 E HN 0.213 nan 8.360 nan 0.000 0.460 152 L N 0.885 122.075 121.223 -0.057 0.000 2.093 152 L HA -0.084 4.256 4.340 0.000 0.000 0.208 152 L C 0.543 177.409 176.870 -0.007 0.000 1.085 152 L CA 0.750 55.515 54.840 -0.126 0.000 0.755 152 L CB -0.411 41.477 42.059 -0.285 0.000 0.904 152 L HN 0.059 nan 8.230 nan 0.000 0.435 153 K N 0.845 121.217 120.400 -0.047 0.000 3.257 153 K HA -0.184 4.136 4.320 0.000 0.000 0.270 153 K C -0.335 176.233 176.600 -0.052 0.000 0.984 153 K CA 0.312 56.598 56.287 -0.002 0.000 0.739 153 K CB -1.869 30.685 32.500 0.091 0.000 1.351 153 K HN 0.302 nan 8.250 nan 0.000 0.463 154 I N 1.596 121.885 120.570 -0.468 0.000 2.556 154 I HA -0.029 4.141 4.170 0.000 0.000 0.284 154 I C 0.619 176.315 176.117 -0.702 0.000 1.114 154 I CA -0.006 60.585 61.300 -1.182 0.000 1.418 154 I CB 0.473 37.527 38.000 -1.576 0.000 1.394 154 I HN 0.070 nan 8.210 nan 0.000 0.552 155 D N 6.804 126.901 120.400 -0.505 0.000 2.563 155 D HA 0.129 4.769 4.640 0.000 0.000 0.222 155 D C -0.770 175.377 176.300 -0.256 0.000 1.145 155 D CA -0.177 53.734 54.000 -0.148 0.000 1.001 155 D CB -0.010 40.853 40.800 0.105 0.000 1.049 155 D HN 0.247 nan 8.370 nan 0.000 0.515 156 W N 2.674 123.934 121.300 -0.066 0.000 2.308 156 W HA 0.211 4.872 4.660 0.001 0.000 0.324 156 W C -1.328 175.095 176.519 -0.160 0.000 1.387 156 W CA -1.629 55.668 57.345 -0.079 0.000 1.250 156 W CB 0.308 29.810 29.460 0.071 0.000 1.257 156 W HN 0.178 nan 8.180 nan 0.000 0.554 157 P HA 0.139 nan 4.420 nan 0.000 0.220 157 P C -0.983 176.313 177.300 -0.007 0.000 1.806 157 P CA 0.004 63.031 63.100 -0.121 0.000 0.976 157 P CB 0.149 31.677 31.700 -0.286 0.000 1.952 158 L N 1.374 122.627 121.223 0.051 0.000 2.354 158 L HA 0.330 4.670 4.340 0.000 0.000 0.269 158 L C 1.158 178.041 176.870 0.021 0.000 1.005 158 L CA -0.493 54.362 54.840 0.026 0.000 0.819 158 L CB 2.299 44.359 42.059 0.002 0.000 1.311 158 L HN -0.191 nan 8.230 nan 0.000 0.423 159 Q N 0.710 120.509 119.800 -0.001 0.000 2.063 159 Q HA 0.203 4.543 4.340 0.000 0.000 0.194 159 Q C -0.170 175.830 176.000 0.000 0.000 0.974 159 Q CA 1.059 56.863 55.803 0.001 0.000 0.827 159 Q CB -0.122 28.611 28.738 -0.007 0.000 0.902 159 Q HN 0.744 nan 8.270 nan 0.000 0.462 160 D N -0.894 119.493 120.400 -0.022 0.000 2.529 160 D HA 0.566 5.206 4.640 0.000 0.000 0.273 160 D C -0.927 175.341 176.300 -0.054 0.000 1.197 160 D CA -0.373 53.610 54.000 -0.028 0.000 1.070 160 D CB 0.748 41.525 40.800 -0.039 0.000 1.134 160 D HN 0.292 nan 8.370 nan 0.000 0.590 161 A N 0.635 123.419 122.820 -0.060 0.000 2.445 161 A HA 0.398 4.718 4.320 0.000 0.000 0.242 161 A C -2.110 175.330 177.584 -0.239 0.000 1.075 161 A CA -0.758 51.214 52.037 -0.108 0.000 0.777 161 A CB -0.265 18.699 19.000 -0.059 0.000 1.013 161 A HN 0.451 nan 8.150 nan 0.000 0.493 162 P HA 0.345 nan 4.420 nan 0.000 0.277 162 P C -0.899 176.128 177.300 -0.456 0.000 1.240 162 P CA -0.514 62.251 63.100 -0.558 0.000 0.798 162 P CB 0.861 31.955 31.700 -1.009 0.000 0.979 163 L N 3.065 124.065 121.223 -0.372 0.000 2.265 163 L HA 0.404 4.744 4.340 0.000 0.000 0.288 163 L C -1.044 175.628 176.870 -0.330 0.000 1.058 163 L CA -0.121 54.549 54.840 -0.284 0.000 0.809 163 L CB -0.480 41.458 42.059 -0.202 0.000 1.179 163 L HN 0.226 nan 8.230 nan 0.000 0.429 164 L N 3.817 124.870 121.223 -0.284 0.000 2.341 164 L HA 0.639 4.979 4.340 0.000 0.000 0.267 164 L C 0.425 177.207 176.870 -0.147 0.000 1.009 164 L CA -0.698 53.984 54.840 -0.263 0.000 0.819 164 L CB 2.199 44.088 42.059 -0.284 0.000 1.323 164 L HN 0.772 nan 8.230 nan 0.000 0.425 165 S N -0.538 115.096 115.700 -0.110 0.000 2.600 165 S HA 0.081 4.551 4.470 0.000 0.000 0.265 165 S C 0.847 175.430 174.600 -0.029 0.000 1.325 165 S CA -0.207 57.962 58.200 -0.052 0.000 1.002 165 S CB 1.334 64.520 63.200 -0.023 0.000 0.921 165 S HN 0.722 nan 8.310 nan 0.000 0.554 166 E N 1.264 121.457 120.200 -0.012 0.000 2.058 166 E HA -0.157 4.193 4.350 0.000 0.000 0.194 166 E C 1.816 178.426 176.600 0.017 0.000 0.997 166 E CA 1.745 58.146 56.400 0.001 0.000 0.801 166 E CB -0.298 29.404 29.700 0.003 0.000 0.746 166 E HN 0.700 nan 8.360 nan 0.000 0.450 167 K N -0.006 120.408 120.400 0.022 0.000 2.059 167 K HA -0.199 4.121 4.320 0.000 0.000 0.212 167 K C 1.675 178.313 176.600 0.063 0.000 1.050 167 K CA 1.776 58.086 56.287 0.038 0.000 0.927 167 K CB -0.231 32.291 32.500 0.037 0.000 0.714 167 K HN 0.248 nan 8.250 nan 0.000 0.447 168 D N -0.269 120.170 120.400 0.065 0.000 2.194 168 D HA -0.050 4.590 4.640 0.000 0.000 0.204 168 D C 1.909 178.258 176.300 0.082 0.000 0.964 168 D CA 0.705 54.754 54.000 0.081 0.000 0.846 168 D CB -0.030 40.781 40.800 0.018 0.000 0.962 168 D HN 0.144 nan 8.370 nan 0.000 0.490 169 R N 0.363 120.895 120.500 0.052 0.000 2.120 169 R HA -0.046 4.294 4.340 0.000 0.000 0.234 169 R C 1.469 177.818 176.300 0.081 0.000 1.123 169 R CA 0.858 57.006 56.100 0.080 0.000 0.975 169 R CB -0.091 30.234 30.300 0.042 0.000 0.866 169 R HN 0.305 nan 8.270 nan 0.000 0.446 170 Q N 0.173 120.011 119.800 0.063 0.000 2.247 170 Q HA 0.124 4.464 4.340 0.000 0.000 0.205 170 Q C 0.318 176.357 176.000 0.065 0.000 0.896 170 Q CA -0.395 55.440 55.803 0.054 0.000 0.950 170 Q CB 1.063 29.825 28.738 0.039 0.000 1.054 170 Q HN 0.234 nan 8.270 nan 0.000 0.482 171 G N 1.203 110.055 108.800 0.088 0.000 2.491 171 G HA2 0.008 3.968 3.960 0.000 0.000 0.238 171 G HA3 0.008 3.968 3.960 0.000 0.000 0.238 171 G C 0.111 175.064 174.900 0.088 0.000 1.277 171 G CA -0.450 44.712 45.100 0.103 0.000 0.851 171 G HN 0.015 nan 8.290 nan 0.000 0.573 172 K N 0.283 120.743 120.400 0.100 0.000 2.180 172 K HA 0.356 4.676 4.320 0.000 0.000 0.251 172 K C 0.729 177.391 176.600 0.103 0.000 1.014 172 K CA -0.153 56.189 56.287 0.092 0.000 0.913 172 K CB 1.161 33.722 32.500 0.102 0.000 1.008 172 K HN 0.561 nan 8.250 nan 0.000 0.490 173 A N 1.510 124.379 122.820 0.083 0.000 2.371 173 A HA 0.081 4.401 4.320 0.000 0.000 0.257 173 A C 0.973 178.654 177.584 0.161 0.000 1.089 173 A CA -0.310 51.783 52.037 0.094 0.000 0.794 173 A CB -0.056 18.976 19.000 0.053 0.000 1.029 173 A HN 0.711 nan 8.150 nan 0.000 0.488 174 F N 2.397 122.352 119.950 0.008 0.000 2.120 174 F HA -0.226 4.300 4.527 -0.001 0.000 0.300 174 F C 2.272 178.083 175.800 0.019 0.000 1.095 174 F CA 2.071 60.073 58.000 0.004 0.000 1.249 174 F CB -0.694 38.279 39.000 -0.045 0.000 0.995 174 F HN 0.561 nan 8.300 nan 0.000 0.480 175 A N -0.631 122.133 122.820 -0.093 0.000 2.070 175 A HA -0.160 4.160 4.320 0.000 0.000 0.220 175 A C 1.622 179.141 177.584 -0.107 0.000 1.159 175 A CA 1.942 53.872 52.037 -0.179 0.000 0.656 175 A CB -0.638 18.314 19.000 -0.080 0.000 0.800 175 A HN 0.475 nan 8.150 nan 0.000 0.453 176 D N -0.967 119.414 120.400 -0.032 0.000 2.398 176 D HA 0.362 5.002 4.640 0.000 0.000 0.210 176 D C 0.553 176.868 176.300 0.026 0.000 1.094 176 D CA 0.594 54.592 54.000 -0.004 0.000 0.839 176 D CB 0.202 41.011 40.800 0.015 0.000 0.963 176 D HN 0.392 nan 8.370 nan 0.000 0.506 177 A N 0.811 123.665 122.820 0.056 0.000 2.340 177 A HA 0.258 4.578 4.320 0.000 0.000 0.268 177 A C -0.066 177.581 177.584 0.104 0.000 1.100 177 A CA -0.447 51.668 52.037 0.130 0.000 0.803 177 A CB 0.565 19.716 19.000 0.252 0.000 1.043 177 A HN -0.173 nan 8.150 nan 0.000 0.488 178 D N 0.729 121.202 120.400 0.121 0.000 2.401 178 D HA 0.326 4.966 4.640 0.000 0.000 0.254 178 D C -0.257 176.085 176.300 0.071 0.000 1.192 178 D CA 0.550 54.592 54.000 0.070 0.000 0.885 178 D CB 0.421 41.246 40.800 0.043 0.000 1.147 178 D HN 0.447 nan 8.370 nan 0.000 0.478 179 C N 2.296 121.586 119.300 -0.016 0.000 2.595 179 C HA 0.510 4.970 4.460 0.000 0.000 0.338 179 C C 0.288 175.175 174.990 -0.171 0.000 1.219 179 C CA -0.872 58.108 59.018 -0.062 0.000 1.811 179 C CB 0.621 28.447 27.740 0.143 0.000 2.313 179 C HN 0.461 nan 8.230 nan 0.000 0.499 180 F N 1.532 121.499 119.950 0.028 0.000 2.406 180 F HA 0.378 4.906 4.527 0.001 0.000 0.327 180 F C -1.533 174.222 175.800 -0.075 0.000 1.153 180 F CA -1.432 56.566 58.000 -0.004 0.000 1.218 180 F CB -0.115 38.881 39.000 -0.006 0.000 1.215 180 F HN 0.324 nan 8.300 nan 0.000 0.570 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 181 P CB 0.000 31.708 31.700 0.014 0.000 0.726