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 1de5_1_B DATA FIRST_RESID 11 DATA SEQUENCE TQLEQAWELA KQRFAAVGID VEEALRQLDR LPVSMHCWQG DDVSGFENPE DATA SEQUENCE GSLTGGIQAT GNYPGKARNA SELRADLEQA MRLIPGPKRL NLHAIYLESD DATA SEQUENCE TPVSRDQIKP EHFKNWVEWA KANQLGLDFN PSCFSHPLSA DGFTLSHADD DATA SEQUENCE SIRQFWIDHC KASRRVSAYF GEQLGTPSVM NIWIPDGMKD ITVDRLAPRQ DATA SEQUENCE RLLAALDEVI SEKLNPAHHI DAVESKLFGI GAESYTVGSN EFYMGYATSR DATA SEQUENCE QTALCLDAGH FHPTEVISDK ISAAMLYVPQ LLLHVSRPVR WDSDHVVLLD DATA SEQUENCE DETQAIASEI VRHDLFDRVH IGLDFFDASI NRIAAWVIGT RNMKKALLRA DATA SEQUENCE LLEPTAELRK LEAPGDYTAR LALLEEQKSL PWQAVWEMYC QRHDTPAGSE DATA SEQUENCE WLESVRAYEK EILSRR 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.717 174.700 0.029 0.000 1.109 11 T CA 0.000 62.109 62.100 0.015 0.000 1.349 11 T CB 0.000 68.877 68.868 0.014 0.000 0.612 12 Q N 0.866 120.681 119.800 0.025 0.000 2.096 12 Q HA -0.040 4.301 4.340 0.002 0.000 0.204 12 Q C 2.159 178.192 176.000 0.055 0.000 0.982 12 Q CA 1.583 57.407 55.803 0.035 0.000 0.850 12 Q CB -0.207 28.547 28.738 0.026 0.000 0.901 12 Q HN 0.429 nan 8.270 nan 0.000 0.422 13 L N 1.121 122.372 121.223 0.047 0.000 1.970 13 L HA -0.260 4.081 4.340 0.002 0.000 0.212 13 L C 2.465 179.406 176.870 0.118 0.000 1.071 13 L CA 1.951 56.830 54.840 0.065 0.000 0.751 13 L CB -0.346 41.720 42.059 0.010 0.000 0.889 13 L HN 0.156 nan 8.230 nan 0.000 0.432 14 E N -0.650 119.596 120.200 0.077 0.000 2.147 14 E HA -0.304 4.048 4.350 0.002 0.000 0.199 14 E C 2.138 178.864 176.600 0.209 0.000 1.005 14 E CA 1.817 58.296 56.400 0.132 0.000 0.810 14 E CB -0.125 29.616 29.700 0.068 0.000 0.736 14 E HN 0.556 nan 8.360 nan 0.000 0.460 15 Q N -0.830 119.050 119.800 0.133 0.000 2.016 15 Q HA -0.082 4.259 4.340 0.002 0.000 0.200 15 Q C 2.242 178.313 176.000 0.118 0.000 0.978 15 Q CA 1.424 57.291 55.803 0.108 0.000 0.833 15 Q CB -0.269 28.508 28.738 0.065 0.000 0.895 15 Q HN 0.417 nan 8.270 nan 0.000 0.427 16 A N 0.938 123.832 122.820 0.124 0.000 1.940 16 A HA -0.211 4.110 4.320 0.002 0.000 0.219 16 A C 1.736 179.420 177.584 0.168 0.000 1.176 16 A CA 1.121 53.227 52.037 0.115 0.000 0.631 16 A CB -1.143 17.920 19.000 0.105 0.000 0.814 16 A HN 0.731 nan 8.150 nan 0.000 0.446 17 W N 1.024 122.353 121.300 0.049 0.000 2.332 17 W HA -0.190 4.471 4.660 0.002 0.000 0.321 17 W C 1.805 178.368 176.519 0.072 0.000 1.219 17 W CA 1.986 59.372 57.345 0.068 0.000 1.277 17 W CB -0.231 29.259 29.460 0.050 0.000 1.161 17 W HN 0.396 nan 8.180 nan 0.000 0.476 18 E N 0.857 121.113 120.200 0.094 0.000 2.070 18 E HA -0.240 4.111 4.350 0.002 0.000 0.197 18 E C 2.260 178.806 176.600 -0.090 0.000 1.004 18 E CA 1.756 58.124 56.400 -0.052 0.000 0.805 18 E CB -1.034 28.711 29.700 0.074 0.000 0.744 18 E HN 0.462 nan 8.360 nan 0.000 0.451 19 L N 0.340 121.546 121.223 -0.029 0.000 2.046 19 L HA -0.156 4.185 4.340 0.002 0.000 0.208 19 L C 2.579 179.406 176.870 -0.071 0.000 1.077 19 L CA 1.199 56.015 54.840 -0.040 0.000 0.747 19 L CB -0.579 41.471 42.059 -0.016 0.000 0.896 19 L HN 0.072 nan 8.230 nan 0.000 0.432 20 A N 0.010 122.796 122.820 -0.057 0.000 1.930 20 A HA -0.246 4.076 4.320 0.002 0.000 0.217 20 A C 2.354 179.925 177.584 -0.021 0.000 1.175 20 A CA 1.815 53.845 52.037 -0.011 0.000 0.627 20 A CB -0.423 18.656 19.000 0.131 0.000 0.815 20 A HN 0.311 nan 8.150 nan 0.000 0.443 21 K N -0.328 119.921 120.400 -0.252 0.000 2.034 21 K HA -0.277 4.044 4.320 0.002 0.000 0.214 21 K C 2.255 178.792 176.600 -0.105 0.000 1.051 21 K CA 2.187 58.291 56.287 -0.306 0.000 0.931 21 K CB -0.224 32.001 32.500 -0.459 0.000 0.715 21 K HN 0.673 nan 8.250 nan 0.000 0.446 22 Q N -0.508 119.235 119.800 -0.095 0.000 2.079 22 Q HA -0.088 4.254 4.340 0.002 0.000 0.200 22 Q C 2.227 178.190 176.000 -0.062 0.000 0.974 22 Q CA 0.809 56.576 55.803 -0.060 0.000 0.840 22 Q CB -0.047 28.656 28.738 -0.058 0.000 0.898 22 Q HN 0.122 nan 8.270 nan 0.000 0.430 23 R N 0.183 120.619 120.500 -0.107 0.000 2.105 23 R HA -0.095 4.246 4.340 0.002 0.000 0.239 23 R C 1.836 178.022 176.300 -0.190 0.000 1.135 23 R CA 1.395 57.381 56.100 -0.190 0.000 0.967 23 R CB -0.504 29.600 30.300 -0.328 0.000 0.861 23 R HN 0.314 nan 8.270 nan 0.000 0.442 24 F N -0.311 119.603 119.950 -0.060 0.000 2.473 24 F HA 0.070 4.598 4.527 0.002 0.000 0.294 24 F C 2.316 178.090 175.800 -0.044 0.000 1.103 24 F CA 0.567 58.541 58.000 -0.043 0.000 1.442 24 F CB -0.165 38.805 39.000 -0.050 0.000 1.097 24 F HN 0.029 nan 8.300 nan 0.000 0.547 25 A N 0.155 123.039 122.820 0.107 0.000 1.972 25 A HA -0.092 4.230 4.320 0.002 0.000 0.219 25 A C 2.327 179.931 177.584 0.032 0.000 1.169 25 A CA 1.522 53.590 52.037 0.051 0.000 0.635 25 A CB -1.073 17.933 19.000 0.010 0.000 0.810 25 A HN 0.288 nan 8.150 nan 0.000 0.446 26 A N -0.129 122.697 122.820 0.009 0.000 2.019 26 A HA 0.052 4.373 4.320 0.002 0.000 0.219 26 A C 1.813 179.401 177.584 0.007 0.000 1.164 26 A CA 1.691 53.725 52.037 -0.006 0.000 0.644 26 A CB -0.807 18.173 19.000 -0.033 0.000 0.805 26 A HN 1.161 nan 8.150 nan 0.000 0.449 27 V N -4.131 115.802 119.914 0.032 0.000 3.342 27 V HA 0.573 4.694 4.120 0.002 0.000 0.322 27 V C 1.111 177.243 176.094 0.064 0.000 1.370 27 V CA 0.353 62.682 62.300 0.048 0.000 1.170 27 V CB -0.920 30.939 31.823 0.059 0.000 1.101 27 V HN 1.354 nan 8.190 nan 0.000 0.442 28 G N 0.984 109.817 108.800 0.054 0.000 2.143 28 G HA2 -0.200 3.761 3.960 0.002 0.000 0.248 28 G HA3 -0.200 3.761 3.960 0.002 0.000 0.248 28 G C -0.124 174.808 174.900 0.054 0.000 0.991 28 G CA 0.389 45.515 45.100 0.044 0.000 0.689 28 G HN 0.520 nan 8.290 nan 0.000 0.522 29 I N 1.078 121.703 120.570 0.090 0.000 2.336 29 I HA 0.320 4.491 4.170 0.002 0.000 0.292 29 I C -0.404 175.738 176.117 0.041 0.000 0.991 29 I CA -1.069 60.272 61.300 0.069 0.000 1.227 29 I CB 1.590 39.644 38.000 0.090 0.000 1.366 29 I HN 0.100 nan 8.210 nan 0.000 0.466 30 D N 6.408 126.810 120.400 0.004 0.000 2.428 30 D HA 0.130 4.771 4.640 0.002 0.000 0.221 30 D C 1.185 177.471 176.300 -0.023 0.000 1.123 30 D CA -0.440 53.559 54.000 -0.002 0.000 0.869 30 D CB 1.337 42.145 40.800 0.014 0.000 1.032 30 D HN 0.379 nan 8.370 nan 0.000 0.506 31 V N 2.377 122.249 119.914 -0.070 0.000 2.407 31 V HA -0.161 3.960 4.120 0.002 0.000 0.248 31 V C 1.808 177.981 176.094 0.132 0.000 1.055 31 V CA 1.142 63.391 62.300 -0.085 0.000 1.049 31 V CB -0.441 31.185 31.823 -0.328 0.000 0.662 31 V HN 0.382 nan 8.190 nan 0.000 0.455 32 E N 0.563 120.866 120.200 0.172 0.000 2.058 32 E HA -0.280 4.071 4.350 0.002 0.000 0.194 32 E C 2.206 178.900 176.600 0.157 0.000 0.997 32 E CA 2.028 58.579 56.400 0.252 0.000 0.801 32 E CB -0.221 29.605 29.700 0.210 0.000 0.746 32 E HN 0.801 nan 8.360 nan 0.000 0.450 33 E N 0.870 121.125 120.200 0.091 0.000 2.077 33 E HA -0.133 4.218 4.350 0.002 0.000 0.193 33 E C 1.899 178.537 176.600 0.063 0.000 0.989 33 E CA 1.419 57.854 56.400 0.058 0.000 0.800 33 E CB -0.310 29.407 29.700 0.028 0.000 0.746 33 E HN 0.215 nan 8.360 nan 0.000 0.452 34 A N 0.633 123.485 122.820 0.053 0.000 1.917 34 A HA -0.197 4.124 4.320 0.002 0.000 0.219 34 A C 2.324 179.952 177.584 0.073 0.000 1.182 34 A CA 1.652 53.710 52.037 0.035 0.000 0.633 34 A CB -0.825 18.157 19.000 -0.029 0.000 0.819 34 A HN 0.350 nan 8.150 nan 0.000 0.448 35 L N -1.176 120.138 121.223 0.151 0.000 1.994 35 L HA -0.217 4.125 4.340 0.002 0.000 0.208 35 L C 2.873 179.874 176.870 0.218 0.000 1.071 35 L CA 1.766 56.744 54.840 0.230 0.000 0.745 35 L CB -0.639 41.611 42.059 0.319 0.000 0.892 35 L HN 0.392 nan 8.230 nan 0.000 0.431 36 R N -0.281 120.314 120.500 0.158 0.000 2.139 36 R HA -0.201 4.140 4.340 0.002 0.000 0.243 36 R C 2.251 178.615 176.300 0.107 0.000 1.145 36 R CA 1.182 57.355 56.100 0.121 0.000 0.976 36 R CB -0.303 30.036 30.300 0.065 0.000 0.866 36 R HN 0.524 nan 8.270 nan 0.000 0.449 37 Q N 0.327 120.183 119.800 0.094 0.000 2.172 37 Q HA -0.089 4.253 4.340 0.002 0.000 0.200 37 Q C 2.189 178.307 176.000 0.197 0.000 0.964 37 Q CA 0.694 56.569 55.803 0.119 0.000 0.855 37 Q CB -0.164 28.666 28.738 0.152 0.000 0.918 37 Q HN 0.216 nan 8.270 nan 0.000 0.444 38 L N 1.957 123.243 121.223 0.104 0.000 2.042 38 L HA -0.161 4.180 4.340 0.002 0.000 0.210 38 L C 1.146 178.100 176.870 0.139 0.000 1.076 38 L CA 1.858 56.698 54.840 -0.000 0.000 0.749 38 L CB -0.575 41.249 42.059 -0.392 0.000 0.893 38 L HN 0.045 nan 8.230 nan 0.000 0.432 39 D N -0.540 120.017 120.400 0.261 0.000 2.390 39 D HA -0.071 4.570 4.640 0.002 0.000 0.235 39 D C 1.468 177.871 176.300 0.171 0.000 1.040 39 D CA 0.566 54.729 54.000 0.271 0.000 0.923 39 D CB -0.044 40.922 40.800 0.277 0.000 0.886 39 D HN 0.376 nan 8.370 nan 0.000 0.532 40 R N -0.334 120.274 120.500 0.180 0.000 2.577 40 R HA 0.294 4.635 4.340 0.002 0.000 0.344 40 R C -0.067 176.379 176.300 0.244 0.000 1.037 40 R CA -0.068 56.142 56.100 0.184 0.000 1.102 40 R CB 0.679 31.080 30.300 0.168 0.000 1.313 40 R HN 0.002 nan 8.270 nan 0.000 0.561 41 L N 2.076 123.395 121.223 0.159 0.000 2.495 41 L HA 0.409 4.750 4.340 0.002 0.000 0.248 41 L C -2.437 174.453 176.870 0.034 0.000 1.229 41 L CA -1.989 52.893 54.840 0.070 0.000 0.942 41 L CB 1.402 43.457 42.059 -0.007 0.000 1.242 41 L HN -0.220 nan 8.230 nan 0.000 0.484 42 P HA 0.103 nan 4.420 nan 0.000 0.271 42 P C -0.525 176.776 177.300 0.001 0.000 1.218 42 P CA -0.067 63.043 63.100 0.016 0.000 0.780 42 P CB 1.284 32.997 31.700 0.021 0.000 0.901 43 V N 2.030 121.937 119.914 -0.011 0.000 2.409 43 V HA 0.256 4.377 4.120 0.002 0.000 0.291 43 V C 0.541 176.613 176.094 -0.037 0.000 1.020 43 V CA -0.443 61.846 62.300 -0.018 0.000 0.848 43 V CB 1.472 33.289 31.823 -0.011 0.000 0.990 43 V HN 0.519 nan 8.190 nan 0.000 0.430 44 S N 6.791 122.475 115.700 -0.028 0.000 2.411 44 S HA 0.491 4.962 4.470 0.002 0.000 0.304 44 S C -0.005 174.539 174.600 -0.092 0.000 1.098 44 S CA -0.638 57.533 58.200 -0.048 0.000 1.068 44 S CB -0.292 62.906 63.200 -0.005 0.000 1.032 44 S HN 0.599 nan 8.310 nan 0.000 0.511 45 M N 6.596 126.105 119.600 -0.151 0.000 2.200 45 M HA 0.255 4.736 4.480 0.002 0.000 0.355 45 M C 0.450 176.584 176.300 -0.276 0.000 1.283 45 M CA -0.620 54.551 55.300 -0.214 0.000 1.124 45 M CB 0.383 32.708 32.600 -0.458 0.000 1.625 45 M HN 0.593 nan 8.290 nan 0.000 0.463 46 H N 2.184 120.933 119.070 -0.535 0.000 2.803 46 H HA 0.093 4.650 4.556 0.002 0.000 0.330 46 H C 0.982 175.912 175.328 -0.664 0.000 1.057 46 H CA -1.048 54.401 56.048 -0.997 0.000 1.458 46 H CB 0.197 28.778 29.762 -1.969 0.000 1.470 46 H HN 1.070 nan 8.280 nan 0.000 0.560 47 C N 2.629 121.613 119.300 -0.528 0.000 2.440 47 C HA -0.109 4.352 4.460 0.002 0.000 0.278 47 C C 2.397 177.259 174.990 -0.213 0.000 1.295 47 C CA 0.126 58.961 59.018 -0.306 0.000 1.738 47 C CB -1.966 25.448 27.740 -0.543 0.000 1.987 47 C HN 0.996 nan 8.230 nan 0.000 0.492 48 W N 2.279 123.438 121.300 -0.235 0.000 2.538 48 W HA -0.004 4.657 4.660 0.002 0.000 0.254 48 W C 2.105 178.553 176.519 -0.118 0.000 1.249 48 W CA 0.882 58.148 57.345 -0.131 0.000 1.253 48 W CB -0.948 28.480 29.460 -0.053 0.000 1.130 48 W HN 0.407 nan 8.180 nan 0.000 0.618 49 Q N 1.823 121.331 119.800 -0.488 0.000 2.230 49 Q HA 0.047 4.388 4.340 0.002 0.000 0.202 49 Q C 2.234 177.853 176.000 -0.634 0.000 0.963 49 Q CA 2.260 57.707 55.803 -0.594 0.000 0.866 49 Q CB -0.889 27.067 28.738 -1.302 0.000 0.931 49 Q HN 0.321 nan 8.270 nan 0.000 0.452 50 G N 0.586 109.024 108.800 -0.603 0.000 2.448 50 G HA2 -0.203 3.758 3.960 0.002 0.000 0.219 50 G HA3 -0.203 3.758 3.960 0.002 0.000 0.219 50 G C 0.540 175.476 174.900 0.059 0.000 1.127 50 G CA 1.073 46.030 45.100 -0.238 0.000 0.766 50 G HN 0.639 nan 8.290 nan 0.000 0.552 51 D N -1.042 119.440 120.400 0.135 0.000 2.785 51 D HA 0.089 4.730 4.640 0.002 0.000 0.324 51 D C -0.318 176.084 176.300 0.169 0.000 1.523 51 D CA -0.267 53.854 54.000 0.203 0.000 0.789 51 D CB -0.589 40.405 40.800 0.323 0.000 1.171 51 D HN 0.053 nan 8.370 nan 0.000 0.447 52 D N 0.829 121.304 120.400 0.126 0.000 2.737 52 D HA -0.186 4.455 4.640 0.002 0.000 0.233 52 D C 1.084 177.418 176.300 0.057 0.000 1.155 52 D CA 1.054 55.122 54.000 0.115 0.000 0.667 52 D CB -1.740 39.130 40.800 0.118 0.000 1.060 52 D HN 0.444 nan 8.370 nan 0.000 0.427 53 V N -3.374 116.616 119.914 0.126 0.000 3.444 53 V HA -0.381 3.741 4.120 0.002 0.000 0.197 53 V C 2.072 178.206 176.094 0.068 0.000 0.437 53 V CA 1.699 64.050 62.300 0.085 0.000 1.061 53 V CB -2.455 29.173 31.823 -0.325 0.000 1.198 53 V HN 0.379 nan 8.190 nan 0.000 1.198 54 S N -0.177 115.570 115.700 0.078 0.000 2.368 54 S HA 0.331 4.802 4.470 0.002 0.000 0.224 54 S C 1.486 175.982 174.600 -0.172 0.000 1.029 54 S CA 1.723 59.925 58.200 0.004 0.000 0.988 54 S CB -0.067 63.172 63.200 0.066 0.000 0.838 54 S HN 2.363 nan 8.310 nan 0.000 0.462 55 G N 0.557 109.079 108.800 -0.462 0.000 2.828 55 G HA2 -0.185 3.776 3.960 0.002 0.000 0.463 55 G HA3 -0.185 3.776 3.960 0.002 0.000 0.463 55 G C -0.155 174.434 174.900 -0.518 0.000 1.394 55 G CA -0.157 44.239 45.100 -1.174 0.000 0.862 55 G HN 0.283 nan 8.290 nan 0.000 0.540 56 F N -0.118 119.656 119.950 -0.294 0.000 2.682 56 F HA 0.331 4.860 4.527 0.002 0.000 0.308 56 F C 2.167 177.924 175.800 -0.072 0.000 1.093 56 F CA 0.342 58.283 58.000 -0.098 0.000 1.244 56 F CB 0.112 39.110 39.000 -0.005 0.000 1.052 56 F HN 0.585 nan 8.300 nan 0.000 0.573 57 E N 0.487 120.708 120.200 0.035 0.000 2.046 57 E HA -0.136 4.215 4.350 0.002 0.000 0.190 57 E C 0.464 177.074 176.600 0.017 0.000 0.982 57 E CA 1.063 57.477 56.400 0.024 0.000 0.800 57 E CB -0.016 29.682 29.700 -0.003 0.000 0.756 57 E HN 0.141 nan 8.360 nan 0.000 0.449 58 N N -0.378 118.323 118.700 0.002 0.000 2.664 58 N HA 0.098 4.839 4.740 0.002 0.000 0.287 58 N C -2.347 173.171 175.510 0.013 0.000 1.869 58 N CA -1.295 51.757 53.050 0.003 0.000 0.832 58 N CB 0.699 39.178 38.487 -0.013 0.000 1.293 58 N HN -0.190 nan 8.380 nan 0.000 0.498 59 P HA -0.257 nan 4.420 nan 0.000 0.211 59 P C -0.688 176.643 177.300 0.051 0.000 1.038 59 P CA 1.587 64.729 63.100 0.070 0.000 0.988 59 P CB 0.075 31.845 31.700 0.116 0.000 0.758 60 E N 0.089 120.316 120.200 0.046 0.000 2.180 60 E HA 0.442 4.793 4.350 0.002 0.000 0.283 60 E C 0.413 177.029 176.600 0.026 0.000 1.061 60 E CA 0.145 56.569 56.400 0.039 0.000 0.861 60 E CB 0.105 29.826 29.700 0.035 0.000 1.056 60 E HN 0.411 nan 8.360 nan 0.000 0.407 61 G N 2.366 111.182 108.800 0.027 0.000 3.246 61 G HA2 -0.043 3.918 3.960 0.002 0.000 0.234 61 G HA3 -0.043 3.918 3.960 0.002 0.000 0.234 61 G C -0.221 174.696 174.900 0.028 0.000 3.750 61 G CA -0.776 44.336 45.100 0.019 0.000 0.588 61 G HN 0.408 nan 8.290 nan 0.000 0.345 62 S N -0.644 115.078 115.700 0.036 0.000 4.054 62 S HA -0.200 4.271 4.470 0.002 0.000 0.840 62 S C 0.635 175.275 174.600 0.068 0.000 1.146 62 S CA 0.349 58.578 58.200 0.048 0.000 1.121 62 S CB -0.117 63.108 63.200 0.042 0.000 1.722 62 S HN 1.146 nan 8.310 nan 0.000 0.318 63 L N 4.427 125.692 121.223 0.071 0.000 2.433 63 L HA 0.328 4.669 4.340 0.002 0.000 0.275 63 L C 0.704 177.628 176.870 0.091 0.000 1.128 63 L CA 0.518 55.409 54.840 0.085 0.000 0.875 63 L CB 0.745 42.831 42.059 0.044 0.000 1.171 63 L HN 0.778 nan 8.230 nan 0.000 0.463 64 T N 2.323 116.962 114.554 0.141 0.000 2.916 64 T HA 0.715 5.066 4.350 0.002 0.000 0.292 64 T C 0.431 175.214 174.700 0.138 0.000 1.064 64 T CA 0.421 62.593 62.100 0.120 0.000 1.011 64 T CB 1.725 70.661 68.868 0.114 0.000 1.152 64 T HN 0.844 nan 8.240 nan 0.000 0.510 65 G N 0.174 109.022 108.800 0.079 0.000 2.227 65 G HA2 0.215 4.176 3.960 0.002 0.000 0.168 65 G HA3 0.215 4.176 3.960 0.002 0.000 0.168 65 G C 0.970 175.913 174.900 0.071 0.000 1.006 65 G CA 0.534 45.679 45.100 0.074 0.000 0.684 65 G HN 1.992 nan 8.290 nan 0.000 0.489 66 G N -0.512 108.315 108.800 0.045 0.000 2.179 66 G HA2 -0.037 3.925 3.960 0.002 0.000 0.220 66 G HA3 -0.037 3.925 3.960 0.002 0.000 0.220 66 G C 0.457 175.409 174.900 0.085 0.000 0.990 66 G CA 0.465 45.587 45.100 0.036 0.000 0.646 66 G HN 1.957 nan 8.290 nan 0.000 0.517 67 I N -2.145 118.479 120.570 0.090 0.000 2.607 67 I HA 0.915 5.086 4.170 0.002 0.000 0.305 67 I C -0.329 175.930 176.117 0.236 0.000 0.995 67 I CA -1.162 60.240 61.300 0.169 0.000 1.148 67 I CB 1.806 39.853 38.000 0.077 0.000 1.323 67 I HN 0.058 nan 8.210 nan 0.000 0.461 68 Q N 2.901 122.955 119.800 0.423 0.000 2.391 68 Q HA 0.688 5.030 4.340 0.002 0.000 0.279 68 Q C -1.481 174.786 176.000 0.445 0.000 1.028 68 Q CA -0.903 55.117 55.803 0.362 0.000 0.836 68 Q CB 2.660 31.588 28.738 0.317 0.000 1.414 68 Q HN 0.941 nan 8.270 nan 0.000 0.397 69 A N 1.133 124.158 122.820 0.342 0.000 2.292 69 A HA 0.770 5.091 4.320 0.002 0.000 0.319 69 A C -0.310 177.398 177.584 0.206 0.000 1.206 69 A CA -0.374 51.862 52.037 0.333 0.000 0.835 69 A CB 0.730 19.916 19.000 0.311 0.000 1.164 69 A HN 0.604 nan 8.150 nan 0.000 0.505 70 T N -0.480 114.168 114.554 0.157 0.000 2.885 70 T HA 0.846 5.198 4.350 0.002 0.000 0.285 70 T C 0.143 174.894 174.700 0.085 0.000 1.019 70 T CA -0.055 62.118 62.100 0.122 0.000 1.010 70 T CB 1.415 70.367 68.868 0.139 0.000 1.022 70 T HN 2.571 nan 8.240 nan 0.000 0.466 71 G N 1.512 110.366 108.800 0.090 0.000 2.570 71 G HA2 0.002 3.963 3.960 0.002 0.000 0.686 71 G HA3 0.002 3.963 3.960 0.002 0.000 0.686 71 G C -0.730 174.238 174.900 0.114 0.000 1.257 71 G CA -0.742 44.416 45.100 0.097 0.000 0.846 71 G HN 0.925 nan 8.290 nan 0.000 0.627 72 N N -0.479 118.295 118.700 0.123 0.000 2.517 72 N HA 0.230 4.971 4.740 0.002 0.000 0.285 72 N C -0.465 175.110 175.510 0.108 0.000 1.528 72 N CA -0.456 52.656 53.050 0.103 0.000 0.892 72 N CB 0.647 39.173 38.487 0.064 0.000 1.356 72 N HN 0.566 nan 8.380 nan 0.000 0.495 73 Y N 2.884 123.206 120.300 0.038 0.000 2.632 73 Y HA 0.109 4.660 4.550 0.002 0.000 0.329 73 Y C -1.859 174.067 175.900 0.044 0.000 1.174 73 Y CA -1.458 56.666 58.100 0.039 0.000 1.469 73 Y CB 0.432 38.915 38.460 0.038 0.000 1.242 73 Y HN 0.218 nan 8.280 nan 0.000 0.540 74 P HA 0.229 nan 4.420 nan 0.000 0.272 74 P C 0.324 177.634 177.300 0.017 0.000 1.240 74 P CA 0.720 63.734 63.100 -0.143 0.000 0.791 74 P CB 0.897 32.439 31.700 -0.262 0.000 0.978 75 G N -0.193 108.641 108.800 0.057 0.000 2.163 75 G HA2 -0.193 3.768 3.960 0.002 0.000 0.213 75 G HA3 -0.193 3.768 3.960 0.002 0.000 0.213 75 G C 0.120 175.114 174.900 0.156 0.000 0.991 75 G CA 0.180 45.348 45.100 0.114 0.000 0.653 75 G HN 0.879 nan 8.290 nan 0.000 0.518 76 K N 0.644 121.133 120.400 0.148 0.000 2.485 76 K HA 0.590 4.911 4.320 0.002 0.000 0.277 76 K C 0.733 177.435 176.600 0.170 0.000 0.990 76 K CA 0.157 56.539 56.287 0.158 0.000 0.994 76 K CB 0.814 33.400 32.500 0.143 0.000 0.906 76 K HN 1.046 nan 8.250 nan 0.000 0.488 77 A N 3.309 126.257 122.820 0.213 0.000 2.445 77 A HA 0.103 4.424 4.320 0.002 0.000 0.242 77 A C 0.308 178.041 177.584 0.248 0.000 1.075 77 A CA -0.347 51.835 52.037 0.243 0.000 0.777 77 A CB 0.203 19.395 19.000 0.320 0.000 1.013 77 A HN 0.960 nan 8.150 nan 0.000 0.493 78 R N 0.548 121.166 120.500 0.197 0.000 2.446 78 R HA 0.162 4.503 4.340 0.002 0.000 0.254 78 R C -0.120 176.255 176.300 0.125 0.000 0.918 78 R CA 0.329 56.531 56.100 0.170 0.000 1.069 78 R CB 0.272 30.628 30.300 0.094 0.000 1.194 78 R HN 0.914 nan 8.270 nan 0.000 0.534 79 N N -1.369 117.354 118.700 0.038 0.000 3.106 79 N HA 0.188 4.929 4.740 0.002 0.000 0.253 79 N C 0.177 175.396 175.510 -0.485 0.000 1.506 79 N CA -0.276 52.489 53.050 -0.476 0.000 0.876 79 N CB 1.003 39.273 38.487 -0.362 0.000 1.452 79 N HN -0.138 nan 8.380 nan 0.000 0.542 80 A N 0.712 122.909 122.820 -1.038 0.000 1.940 80 A HA -0.123 4.198 4.320 0.002 0.000 0.219 80 A C 2.176 179.604 177.584 -0.260 0.000 1.176 80 A CA 2.192 53.999 52.037 -0.383 0.000 0.631 80 A CB -0.875 17.821 19.000 -0.507 0.000 0.814 80 A HN 0.650 nan 8.150 nan 0.000 0.446 81 S N -0.607 114.933 115.700 -0.266 0.000 2.348 81 S HA -0.160 4.311 4.470 0.002 0.000 0.221 81 S C 1.928 176.491 174.600 -0.063 0.000 1.033 81 S CA 1.482 59.574 58.200 -0.180 0.000 1.010 81 S CB -0.307 62.811 63.200 -0.136 0.000 0.891 81 S HN 0.694 nan 8.310 nan 0.000 0.442 82 E N 0.347 120.551 120.200 0.007 0.000 2.110 82 E HA -0.160 4.191 4.350 0.002 0.000 0.193 82 E C 2.082 178.796 176.600 0.189 0.000 0.988 82 E CA 0.881 57.348 56.400 0.111 0.000 0.804 82 E CB -0.227 29.549 29.700 0.126 0.000 0.745 82 E HN 0.261 nan 8.360 nan 0.000 0.458 83 L N 1.354 122.716 121.223 0.231 0.000 2.005 83 L HA -0.155 4.186 4.340 0.002 0.000 0.207 83 L C 2.273 179.243 176.870 0.166 0.000 1.072 83 L CA 1.675 56.715 54.840 0.332 0.000 0.744 83 L CB -0.236 42.176 42.059 0.589 0.000 0.895 83 L HN -0.076 nan 8.230 nan 0.000 0.433 84 R N -0.738 119.724 120.500 -0.063 0.000 2.091 84 R HA -0.166 4.175 4.340 0.002 0.000 0.238 84 R C 2.211 178.494 176.300 -0.028 0.000 1.136 84 R CA 1.369 57.239 56.100 -0.382 0.000 0.959 84 R CB -0.710 29.042 30.300 -0.913 0.000 0.856 84 R HN 0.525 nan 8.270 nan 0.000 0.437 85 A N 1.544 124.395 122.820 0.052 0.000 1.908 85 A HA -0.209 4.112 4.320 0.002 0.000 0.218 85 A C 1.565 179.240 177.584 0.151 0.000 1.181 85 A CA 1.912 54.042 52.037 0.154 0.000 0.627 85 A CB -0.393 18.739 19.000 0.220 0.000 0.818 85 A HN 0.192 nan 8.150 nan 0.000 0.445 86 D N -0.015 120.512 120.400 0.212 0.000 2.117 86 D HA -0.092 4.550 4.640 0.002 0.000 0.198 86 D C 1.967 178.328 176.300 0.102 0.000 0.982 86 D CA 0.988 55.123 54.000 0.225 0.000 0.828 86 D CB -0.428 40.630 40.800 0.430 0.000 0.967 86 D HN 0.436 nan 8.370 nan 0.000 0.464 87 L N 0.959 122.200 121.223 0.031 0.000 1.989 87 L HA -0.200 4.141 4.340 0.002 0.000 0.211 87 L C 2.409 179.225 176.870 -0.091 0.000 1.071 87 L CA 1.406 56.106 54.840 -0.235 0.000 0.749 87 L CB -0.422 41.544 42.059 -0.155 0.000 0.890 87 L HN 0.017 nan 8.230 nan 0.000 0.431 88 E N -0.594 119.663 120.200 0.096 0.000 2.130 88 E HA -0.280 4.072 4.350 0.002 0.000 0.196 88 E C 2.310 178.878 176.600 -0.054 0.000 0.998 88 E CA 1.165 57.609 56.400 0.074 0.000 0.806 88 E CB -0.058 29.737 29.700 0.158 0.000 0.738 88 E HN 0.457 nan 8.360 nan 0.000 0.459 89 Q N -0.329 119.387 119.800 -0.141 0.000 2.124 89 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 89 Q C 2.158 178.077 176.000 -0.135 0.000 0.977 89 Q CA 1.271 56.936 55.803 -0.231 0.000 0.850 89 Q CB -0.218 28.139 28.738 -0.635 0.000 0.901 89 Q HN 0.258 nan 8.270 nan 0.000 0.429 90 A N 0.625 123.374 122.820 -0.118 0.000 1.902 90 A HA -0.152 4.169 4.320 0.002 0.000 0.217 90 A C 2.155 179.651 177.584 -0.147 0.000 1.181 90 A CA 1.420 53.397 52.037 -0.101 0.000 0.623 90 A CB -0.501 18.433 19.000 -0.109 0.000 0.818 90 A HN 0.317 nan 8.150 nan 0.000 0.443 91 M N -0.267 119.235 119.600 -0.164 0.000 2.279 91 M HA -0.164 4.317 4.480 0.002 0.000 0.264 91 M C 2.114 178.341 176.300 -0.121 0.000 1.062 91 M CA 1.800 57.008 55.300 -0.154 0.000 1.099 91 M CB -0.299 32.207 32.600 -0.156 0.000 1.394 91 M HN 0.601 nan 8.290 nan 0.000 0.426 92 R N 0.596 121.039 120.500 -0.095 0.000 2.299 92 R HA 0.016 4.357 4.340 0.002 0.000 0.197 92 R C 1.166 177.429 176.300 -0.061 0.000 0.971 92 R CA 0.773 56.831 56.100 -0.070 0.000 1.030 92 R CB -0.296 29.977 30.300 -0.045 0.000 0.932 92 R HN 0.381 nan 8.270 nan 0.000 0.477 93 L N 0.674 121.849 121.223 -0.080 0.000 2.693 93 L HA 0.382 4.723 4.340 0.002 0.000 0.235 93 L C 0.235 177.013 176.870 -0.153 0.000 1.127 93 L CA -0.207 54.581 54.840 -0.088 0.000 0.914 93 L CB 0.454 42.460 42.059 -0.088 0.000 1.193 93 L HN 0.080 nan 8.230 nan 0.000 0.502 94 I N 2.265 122.753 120.570 -0.137 0.000 2.328 94 I HA 0.278 4.449 4.170 0.002 0.000 0.287 94 I C -2.234 173.804 176.117 -0.132 0.000 1.012 94 I CA -1.960 59.274 61.300 -0.109 0.000 1.195 94 I CB 1.638 39.573 38.000 -0.109 0.000 1.350 94 I HN -0.209 nan 8.210 nan 0.000 0.464 95 P HA 0.292 nan 4.420 nan 0.000 0.278 95 P C 0.349 177.369 177.300 -0.465 0.000 1.238 95 P CA 0.483 63.350 63.100 -0.389 0.000 0.794 95 P CB 1.112 32.537 31.700 -0.458 0.000 0.955 96 G N 3.061 111.197 108.800 -1.106 0.000 2.750 96 G HA2 -0.137 3.824 3.960 0.002 0.000 0.228 96 G HA3 -0.137 3.824 3.960 0.002 0.000 0.228 96 G C -2.744 172.031 174.900 -0.208 0.000 1.367 96 G CA -0.760 43.941 45.100 -0.664 0.000 0.871 96 G HN 0.610 nan 8.290 nan 0.000 0.560 97 P HA 0.240 nan 4.420 nan 0.000 0.264 97 P C -0.375 176.898 177.300 -0.045 0.000 1.193 97 P CA 0.654 63.735 63.100 -0.031 0.000 0.763 97 P CB 0.744 32.457 31.700 0.022 0.000 0.810 98 K N 2.850 123.207 120.400 -0.072 0.000 2.439 98 K HA 0.717 5.038 4.320 0.002 0.000 0.260 98 K C -0.230 176.318 176.600 -0.086 0.000 1.032 98 K CA -1.043 55.192 56.287 -0.086 0.000 0.882 98 K CB 2.441 34.864 32.500 -0.129 0.000 1.420 98 K HN 0.365 nan 8.250 nan 0.000 0.455 99 R N -0.364 120.083 120.500 -0.089 0.000 2.799 99 R HA 0.480 4.821 4.340 0.002 0.000 0.270 99 R C -1.500 174.742 176.300 -0.096 0.000 1.010 99 R CA -1.024 55.031 56.100 -0.076 0.000 0.916 99 R CB 1.529 31.810 30.300 -0.032 0.000 1.228 99 R HN 0.447 nan 8.270 nan 0.000 0.469 100 L N 1.265 122.446 121.223 -0.070 0.000 2.317 100 L HA 0.513 4.854 4.340 0.002 0.000 0.281 100 L C -1.148 175.676 176.870 -0.077 0.000 1.024 100 L CA -0.381 54.409 54.840 -0.083 0.000 0.810 100 L CB 1.576 43.650 42.059 0.026 0.000 1.240 100 L HN 0.494 nan 8.230 nan 0.000 0.427 101 N N 4.656 123.291 118.700 -0.107 0.000 2.479 101 N HA 0.488 5.229 4.740 0.002 0.000 0.261 101 N C -1.557 173.959 175.510 0.010 0.000 0.979 101 N CA -0.245 52.796 53.050 -0.014 0.000 0.930 101 N CB 0.661 39.133 38.487 -0.026 0.000 1.172 101 N HN 0.620 nan 8.380 nan 0.000 0.499 102 L N 2.032 123.316 121.223 0.102 0.000 2.334 102 L HA 0.458 4.799 4.340 0.002 0.000 0.272 102 L C 0.229 177.174 176.870 0.124 0.000 1.020 102 L CA -0.916 53.987 54.840 0.106 0.000 0.812 102 L CB 1.521 43.692 42.059 0.187 0.000 1.264 102 L HN 0.429 nan 8.230 nan 0.000 0.439 103 H N 0.096 119.293 119.070 0.211 0.000 2.533 103 H HA 0.339 4.896 4.556 0.002 0.000 0.343 103 H C 0.353 175.905 175.328 0.374 0.000 1.160 103 H CA 0.033 56.175 56.048 0.156 0.000 1.218 103 H CB 2.368 32.337 29.762 0.345 0.000 1.566 103 H HN 0.755 nan 8.280 nan 0.000 0.522 104 A N 4.070 127.101 122.820 0.351 0.000 1.908 104 A HA -0.152 4.169 4.320 0.002 0.000 0.218 104 A C 2.258 180.201 177.584 0.599 0.000 1.181 104 A CA 1.656 54.106 52.037 0.687 0.000 0.627 104 A CB -0.879 18.489 19.000 0.613 0.000 0.818 104 A HN 0.795 nan 8.150 nan 0.000 0.445 105 I N -3.929 116.801 120.570 0.267 0.000 3.164 105 I HA -0.156 4.016 4.170 0.002 0.000 0.278 105 I C 1.061 177.081 176.117 -0.162 0.000 1.320 105 I CA 1.242 62.542 61.300 -0.001 0.000 1.422 105 I CB -0.555 37.310 38.000 -0.224 0.000 1.066 105 I HN 0.305 nan 8.210 nan 0.000 0.503 106 Y N 2.519 122.945 120.300 0.211 0.000 2.470 106 Y HA 0.359 4.910 4.550 0.002 0.000 0.284 106 Y C 1.266 177.508 175.900 0.571 0.000 1.188 106 Y CA -0.920 57.240 58.100 0.101 0.000 1.269 106 Y CB -0.499 37.976 38.460 0.025 0.000 1.094 106 Y HN 0.256 nan 8.280 nan 0.000 0.518 107 L N -0.717 120.753 121.223 0.412 0.000 2.483 107 L HA 0.296 4.637 4.340 0.002 0.000 0.275 107 L C -0.338 176.598 176.870 0.111 0.000 1.220 107 L CA -0.218 54.508 54.840 -0.189 0.000 0.833 107 L CB 0.742 42.664 42.059 -0.228 0.000 1.102 107 L HN 0.097 nan 8.230 nan 0.000 0.490 108 E N 2.009 122.192 120.200 -0.027 0.000 2.145 108 E HA 0.534 4.885 4.350 0.002 0.000 0.270 108 E C -0.996 175.602 176.600 -0.003 0.000 0.906 108 E CA -0.526 55.890 56.400 0.028 0.000 0.761 108 E CB 1.883 31.567 29.700 -0.027 0.000 1.116 108 E HN 0.672 nan 8.360 nan 0.000 0.408 109 S N 2.152 117.836 115.700 -0.028 0.000 2.537 109 S HA 0.140 4.612 4.470 0.002 0.000 0.270 109 S C -0.132 174.447 174.600 -0.035 0.000 1.142 109 S CA -0.678 57.506 58.200 -0.026 0.000 0.870 109 S CB 1.213 64.334 63.200 -0.130 0.000 1.112 109 S HN 0.500 nan 8.310 nan 0.000 0.466 110 D N 1.727 122.116 120.400 -0.018 0.000 2.123 110 D HA -0.015 4.626 4.640 0.002 0.000 0.200 110 D C 1.057 177.341 176.300 -0.027 0.000 0.976 110 D CA 1.239 55.225 54.000 -0.024 0.000 0.831 110 D CB -0.108 40.684 40.800 -0.013 0.000 0.974 110 D HN 0.595 nan 8.370 nan 0.000 0.469 111 T N 1.359 115.899 114.554 -0.024 0.000 2.907 111 T HA 0.323 4.674 4.350 0.002 0.000 0.284 111 T C -2.692 171.976 174.700 -0.054 0.000 1.004 111 T CA -2.050 60.033 62.100 -0.028 0.000 1.063 111 T CB 2.041 70.902 68.868 -0.012 0.000 0.992 111 T HN -0.254 nan 8.240 nan 0.000 0.483 112 P HA 0.278 nan 4.420 nan 0.000 0.269 112 P C -1.074 176.184 177.300 -0.069 0.000 1.209 112 P CA -0.281 62.786 63.100 -0.055 0.000 0.776 112 P CB 0.550 32.229 31.700 -0.035 0.000 0.876 113 V N 1.583 121.443 119.914 -0.089 0.000 2.638 113 V HA 0.214 4.335 4.120 0.002 0.000 0.306 113 V C 0.533 176.624 176.094 -0.005 0.000 1.052 113 V CA -0.701 61.549 62.300 -0.085 0.000 0.885 113 V CB 1.798 33.458 31.823 -0.272 0.000 0.999 113 V HN 0.576 nan 8.190 nan 0.000 0.424 114 S N 3.326 119.052 115.700 0.043 0.000 2.549 114 S HA 0.131 4.602 4.470 0.002 0.000 0.286 114 S C 1.501 176.155 174.600 0.089 0.000 1.314 114 S CA -0.210 58.056 58.200 0.111 0.000 1.062 114 S CB 0.355 63.644 63.200 0.148 0.000 0.865 114 S HN 0.705 nan 8.310 nan 0.000 0.498 115 R N 1.915 122.456 120.500 0.068 0.000 2.127 115 R HA -0.119 4.222 4.340 0.002 0.000 0.238 115 R C 1.134 177.306 176.300 -0.214 0.000 1.134 115 R CA 1.630 57.595 56.100 -0.226 0.000 0.975 115 R CB -0.457 29.399 30.300 -0.741 0.000 0.865 115 R HN 0.757 nan 8.270 nan 0.000 0.447 116 D N 0.290 120.498 120.400 -0.320 0.000 2.338 116 D HA -0.101 4.540 4.640 0.002 0.000 0.239 116 D C 0.520 176.818 176.300 -0.004 0.000 1.095 116 D CA 0.520 54.377 54.000 -0.238 0.000 0.888 116 D CB 0.100 40.716 40.800 -0.306 0.000 0.899 116 D HN 0.209 nan 8.370 nan 0.000 0.525 117 Q N 0.589 120.434 119.800 0.075 0.000 2.063 117 Q HA 0.219 4.560 4.340 0.002 0.000 0.245 117 Q C 0.525 176.652 176.000 0.212 0.000 0.828 117 Q CA -0.380 55.492 55.803 0.115 0.000 1.089 117 Q CB 0.632 29.430 28.738 0.101 0.000 1.232 117 Q HN 0.473 nan 8.270 nan 0.000 0.445 118 I N -1.391 119.342 120.570 0.272 0.000 2.836 118 I HA 0.314 4.485 4.170 0.002 0.000 0.285 118 I C -0.227 176.084 176.117 0.323 0.000 1.174 118 I CA -0.113 61.476 61.300 0.482 0.000 1.405 118 I CB 0.586 38.948 38.000 0.604 0.000 1.385 118 I HN -0.178 nan 8.210 nan 0.000 0.594 119 K N 3.887 124.424 120.400 0.230 0.000 2.512 119 K HA 0.441 4.763 4.320 0.002 0.000 0.263 119 K C -2.168 174.372 176.600 -0.100 0.000 0.966 119 K CA -1.443 54.785 56.287 -0.097 0.000 0.851 119 K CB 1.912 34.239 32.500 -0.287 0.000 1.395 119 K HN 0.182 nan 8.250 nan 0.000 0.440 120 P HA -0.319 nan 4.420 nan 0.000 0.218 120 P C 0.951 178.126 177.300 -0.208 0.000 1.154 120 P CA 1.486 64.377 63.100 -0.347 0.000 0.872 120 P CB 0.209 31.349 31.700 -0.934 0.000 0.790 121 E N -0.646 119.353 120.200 -0.334 0.000 2.267 121 E HA -0.244 4.107 4.350 0.002 0.000 0.197 121 E C 1.062 177.605 176.600 -0.095 0.000 0.998 121 E CA 1.345 57.614 56.400 -0.218 0.000 0.830 121 E CB -0.941 28.639 29.700 -0.200 0.000 0.751 121 E HN 0.421 nan 8.360 nan 0.000 0.491 122 H N -0.999 118.113 119.070 0.070 0.000 2.547 122 H HA 0.093 4.650 4.556 0.002 0.000 0.266 122 H C 0.285 175.400 175.328 -0.356 0.000 0.988 122 H CA 0.454 56.419 56.048 -0.140 0.000 1.147 122 H CB -0.264 29.353 29.762 -0.240 0.000 1.365 122 H HN 0.242 nan 8.280 nan 0.000 0.589 123 F N -0.272 119.920 119.950 0.403 0.000 2.724 123 F HA 0.215 4.743 4.527 0.002 0.000 0.310 123 F C 1.984 178.122 175.800 0.563 0.000 1.107 123 F CA -0.388 57.975 58.000 0.604 0.000 1.218 123 F CB 0.549 39.964 39.000 0.690 0.000 1.042 123 F HN -0.088 nan 8.300 nan 0.000 0.540 124 K N 1.277 121.956 120.400 0.465 0.000 2.063 124 K HA -0.199 4.122 4.320 0.002 0.000 0.208 124 K C 1.216 177.983 176.600 0.278 0.000 1.048 124 K CA 2.206 58.726 56.287 0.388 0.000 0.928 124 K CB -0.182 32.449 32.500 0.218 0.000 0.713 124 K HN 0.387 nan 8.250 nan 0.000 0.442 125 N N -0.430 118.366 118.700 0.159 0.000 2.120 125 N HA -0.161 4.580 4.740 0.002 0.000 0.188 125 N C 1.575 177.145 175.510 0.101 0.000 1.024 125 N CA 1.488 54.556 53.050 0.029 0.000 0.852 125 N CB -0.198 38.177 38.487 -0.188 0.000 1.003 125 N HN 0.287 nan 8.380 nan 0.000 0.424 126 W N 1.168 122.600 121.300 0.219 0.000 2.317 126 W HA -0.196 4.465 4.660 0.002 0.000 0.318 126 W C 2.275 178.893 176.519 0.166 0.000 1.227 126 W CA 0.496 57.970 57.345 0.215 0.000 1.269 126 W CB -0.717 28.904 29.460 0.268 0.000 1.155 126 W HN -0.142 nan 8.180 nan 0.000 0.484 127 V N 0.773 120.880 119.914 0.323 0.000 2.287 127 V HA -0.327 3.794 4.120 0.002 0.000 0.248 127 V C 1.987 178.145 176.094 0.108 0.000 1.053 127 V CA 2.302 64.658 62.300 0.093 0.000 1.027 127 V CB -0.880 30.975 31.823 0.054 0.000 0.646 127 V HN 0.270 nan 8.190 nan 0.000 0.447 128 E N -1.325 118.969 120.200 0.157 0.000 2.106 128 E HA -0.282 4.069 4.350 0.002 0.000 0.192 128 E C 1.973 178.662 176.600 0.148 0.000 0.984 128 E CA 1.590 58.061 56.400 0.118 0.000 0.806 128 E CB -0.277 29.490 29.700 0.111 0.000 0.750 128 E HN 0.811 nan 8.360 nan 0.000 0.458 129 W N 2.066 123.375 121.300 0.015 0.000 2.381 129 W HA -0.105 4.556 4.660 0.002 0.000 0.301 129 W C 2.479 179.007 176.519 0.014 0.000 1.205 129 W CA 1.911 59.264 57.345 0.012 0.000 1.285 129 W CB -0.284 29.189 29.460 0.021 0.000 1.133 129 W HN 0.028 nan 8.180 nan 0.000 0.521 130 A N 1.116 124.037 122.820 0.169 0.000 1.892 130 A HA -0.310 4.012 4.320 0.002 0.000 0.218 130 A C 1.929 179.392 177.584 -0.202 0.000 1.188 130 A CA 2.643 54.626 52.037 -0.091 0.000 0.631 130 A CB -0.864 18.133 19.000 -0.004 0.000 0.822 130 A HN 0.469 nan 8.150 nan 0.000 0.447 131 K N -0.172 120.162 120.400 -0.111 0.000 2.057 131 K HA 0.046 4.367 4.320 0.002 0.000 0.206 131 K C 2.307 178.815 176.600 -0.152 0.000 1.050 131 K CA 1.060 57.277 56.287 -0.116 0.000 0.935 131 K CB -0.422 32.038 32.500 -0.066 0.000 0.715 131 K HN 0.414 nan 8.250 nan 0.000 0.439 132 A N 2.719 125.440 122.820 -0.164 0.000 1.873 132 A HA -0.199 4.122 4.320 0.002 0.000 0.218 132 A C 1.706 179.129 177.584 -0.269 0.000 1.193 132 A CA 1.770 53.697 52.037 -0.182 0.000 0.629 132 A CB -0.611 18.296 19.000 -0.156 0.000 0.826 132 A HN 0.342 nan 8.150 nan 0.000 0.447 133 N N -0.276 118.145 118.700 -0.464 0.000 2.461 133 N HA -0.027 4.715 4.740 0.002 0.000 0.188 133 N C -0.541 174.766 175.510 -0.339 0.000 1.134 133 N CA 0.564 53.320 53.050 -0.489 0.000 0.878 133 N CB 0.152 38.155 38.487 -0.806 0.000 0.972 133 N HN 0.337 nan 8.380 nan 0.000 0.456 134 Q N 0.000 119.646 119.800 -0.257 0.000 2.468 134 Q HA -0.141 4.200 4.340 0.002 0.000 0.289 134 Q C -0.713 175.180 176.000 -0.178 0.000 1.299 134 Q CA 0.823 56.519 55.803 -0.178 0.000 0.838 134 Q CB -2.077 26.580 28.738 -0.135 0.000 1.195 134 Q HN 0.504 nan 8.270 nan 0.000 0.456 135 L N -0.995 120.097 121.223 -0.218 0.000 2.330 135 L HA 0.823 5.165 4.340 0.002 0.000 0.271 135 L C 1.171 177.964 176.870 -0.128 0.000 1.013 135 L CA -0.743 53.989 54.840 -0.180 0.000 0.816 135 L CB 1.770 43.687 42.059 -0.236 0.000 1.287 135 L HN 0.173 nan 8.230 nan 0.000 0.435 136 G N 1.472 110.220 108.800 -0.087 0.000 2.451 136 G HA2 0.688 4.649 3.960 0.002 0.000 0.303 136 G HA3 0.688 4.649 3.960 0.002 0.000 0.303 136 G C -0.903 173.954 174.900 -0.071 0.000 1.166 136 G CA -0.524 44.540 45.100 -0.060 0.000 0.884 136 G HN 0.376 nan 8.290 nan 0.000 0.514 137 L N 0.862 122.040 121.223 -0.075 0.000 2.386 137 L HA 0.474 4.815 4.340 0.002 0.000 0.271 137 L C -1.012 175.929 176.870 0.118 0.000 0.993 137 L CA -1.012 53.771 54.840 -0.096 0.000 0.819 137 L CB 2.444 44.189 42.059 -0.523 0.000 1.294 137 L HN 0.375 nan 8.230 nan 0.000 0.414 138 D N 1.013 121.516 120.400 0.172 0.000 2.419 138 D HA 0.605 5.246 4.640 0.002 0.000 0.234 138 D C -1.222 175.328 176.300 0.417 0.000 1.014 138 D CA -0.139 54.009 54.000 0.246 0.000 0.919 138 D CB 3.201 44.074 40.800 0.122 0.000 1.366 138 D HN 0.105 nan 8.370 nan 0.000 0.490 139 F N 0.318 120.332 119.950 0.106 0.000 2.675 139 F HA 0.464 4.992 4.527 0.002 0.000 0.324 139 F C -1.363 174.397 175.800 -0.066 0.000 1.106 139 F CA -0.649 57.371 58.000 0.035 0.000 0.970 139 F CB 1.782 40.734 39.000 -0.080 0.000 1.385 139 F HN 0.179 nan 8.300 nan 0.000 0.489 140 N N 2.564 120.518 118.700 -1.244 0.000 2.493 140 N HA 0.246 4.987 4.740 0.002 0.000 0.279 140 N C -3.137 171.810 175.510 -0.939 0.000 1.082 140 N CA -1.179 51.308 53.050 -0.939 0.000 0.963 140 N CB 2.855 40.682 38.487 -1.100 0.000 1.627 140 N HN 0.122 nan 8.380 nan 0.000 0.499 141 P HA 0.087 nan 4.420 nan 0.000 0.271 141 P C -0.534 176.896 177.300 0.216 0.000 1.218 141 P CA -0.033 62.963 63.100 -0.174 0.000 0.780 141 P CB 0.631 32.182 31.700 -0.248 0.000 0.901 142 S N 1.807 117.789 115.700 0.470 0.000 2.434 142 S HA 0.209 4.681 4.470 0.002 0.000 0.318 142 S C 0.291 174.837 174.600 -0.091 0.000 1.062 142 S CA -0.421 57.794 58.200 0.025 0.000 1.116 142 S CB -0.412 62.640 63.200 -0.247 0.000 0.977 142 S HN 0.419 nan 8.310 nan 0.000 0.480 143 C N 3.796 122.988 119.300 -0.181 0.000 2.469 143 C HA 0.520 4.981 4.460 0.002 0.000 0.298 143 C C 0.153 174.881 174.990 -0.436 0.000 1.436 143 C CA -0.911 57.811 59.018 -0.493 0.000 1.783 143 C CB -2.345 25.027 27.740 -0.614 0.000 2.726 143 C HN 0.853 nan 8.230 nan 0.000 0.541 144 F N -3.182 116.667 119.950 -0.169 0.000 2.950 144 F HA 0.709 5.237 4.527 0.002 0.000 0.327 144 F C 0.401 176.230 175.800 0.049 0.000 1.197 144 F CA -1.088 56.862 58.000 -0.083 0.000 0.954 144 F CB -0.182 38.814 39.000 -0.006 0.000 1.442 144 F HN -0.177 nan 8.300 nan 0.000 0.509 145 S N 1.341 117.204 115.700 0.271 0.000 3.405 145 S HA -0.165 4.307 4.470 0.002 0.000 0.373 145 S C -0.746 173.954 174.600 0.166 0.000 0.939 145 S CA 1.314 59.612 58.200 0.164 0.000 1.295 145 S CB -2.238 61.050 63.200 0.147 0.000 0.919 145 S HN 1.218 nan 8.310 nan 0.000 0.535 146 H N -0.515 118.611 119.070 0.093 0.000 3.121 146 H HA 0.276 4.833 4.556 0.002 0.000 0.337 146 H C -2.800 172.609 175.328 0.135 0.000 1.198 146 H CA -1.311 54.815 56.048 0.129 0.000 1.274 146 H CB 1.339 31.260 29.762 0.265 0.000 1.954 146 H HN -0.051 nan 8.280 nan 0.000 0.531 147 P HA -0.123 nan 4.420 nan 0.000 0.216 147 P C 1.719 179.129 177.300 0.184 0.000 1.157 147 P CA 1.166 64.232 63.100 -0.056 0.000 0.880 147 P CB 0.286 31.820 31.700 -0.276 0.000 0.791 148 L N -0.688 120.834 121.223 0.498 0.000 2.633 148 L HA -0.043 4.298 4.340 0.002 0.000 0.235 148 L C 1.751 179.078 176.870 0.762 0.000 1.163 148 L CA 1.469 56.611 54.840 0.504 0.000 0.859 148 L CB -0.816 41.226 42.059 -0.028 0.000 0.973 148 L HN 0.161 nan 8.230 nan 0.000 0.451 149 S N -2.127 113.938 115.700 0.608 0.000 2.730 149 S HA 0.267 4.738 4.470 0.002 0.000 0.244 149 S C 1.466 176.167 174.600 0.169 0.000 1.022 149 S CA 0.142 58.528 58.200 0.310 0.000 1.014 149 S CB 0.709 63.957 63.200 0.080 0.000 0.963 149 S HN 0.171 nan 8.310 nan 0.000 0.540 150 A N 1.284 124.220 122.820 0.193 0.000 2.206 150 A HA 0.121 4.442 4.320 0.002 0.000 0.211 150 A C 1.563 179.200 177.584 0.088 0.000 1.158 150 A CA 1.004 53.108 52.037 0.112 0.000 0.761 150 A CB -0.410 18.647 19.000 0.094 0.000 0.801 150 A HN 0.451 nan 8.150 nan 0.000 0.473 151 D N -1.040 119.449 120.400 0.148 0.000 2.347 151 D HA 0.203 4.844 4.640 0.002 0.000 0.213 151 D C 1.482 177.768 176.300 -0.023 0.000 0.985 151 D CA 1.289 55.381 54.000 0.153 0.000 0.879 151 D CB 0.145 41.143 40.800 0.329 0.000 0.919 151 D HN 0.542 nan 8.370 nan 0.000 0.526 152 G N -0.462 108.249 108.800 -0.149 0.000 2.157 152 G HA2 -0.233 3.728 3.960 0.002 0.000 0.239 152 G HA3 -0.233 3.728 3.960 0.002 0.000 0.239 152 G C 0.040 174.394 174.900 -0.910 0.000 0.982 152 G CA -0.246 44.556 45.100 -0.496 0.000 0.650 152 G HN 0.264 nan 8.290 nan 0.000 0.527 153 F N 0.056 119.933 119.950 -0.122 0.000 2.578 153 F HA 0.669 5.197 4.527 0.002 0.000 0.311 153 F C 0.943 176.727 175.800 -0.028 0.000 1.094 153 F CA -0.040 57.852 58.000 -0.180 0.000 0.923 153 F CB 2.133 40.931 39.000 -0.336 0.000 1.230 153 F HN 0.214 nan 8.300 nan 0.000 0.450 154 T N -1.726 112.824 114.554 -0.007 0.000 3.257 154 T HA 0.243 4.594 4.350 0.002 0.000 0.176 154 T C 1.450 176.217 174.700 0.111 0.000 0.892 154 T CA -0.150 61.792 62.100 -0.263 0.000 1.147 154 T CB -0.427 67.704 68.868 -1.230 0.000 1.840 154 T HN 0.448 nan 8.240 nan 0.000 0.375 155 L N 2.490 123.684 121.223 -0.048 0.000 2.187 155 L HA -0.007 4.334 4.340 0.002 0.000 0.213 155 L C 2.511 179.420 176.870 0.066 0.000 1.100 155 L CA 1.681 56.561 54.840 0.066 0.000 0.765 155 L CB -0.528 41.514 42.059 -0.029 0.000 0.904 155 L HN 0.667 nan 8.230 nan 0.000 0.437 156 S N -2.802 112.923 115.700 0.042 0.000 2.582 156 S HA 0.020 4.491 4.470 0.002 0.000 0.234 156 S C 0.659 175.277 174.600 0.029 0.000 0.961 156 S CA -0.577 57.635 58.200 0.020 0.000 0.953 156 S CB -0.388 62.806 63.200 -0.010 0.000 0.800 156 S HN 0.277 nan 8.310 nan 0.000 0.471 157 H N 1.699 120.817 119.070 0.079 0.000 2.886 157 H HA 0.428 4.985 4.556 0.002 0.000 0.329 157 H C 1.443 176.775 175.328 0.007 0.000 1.044 157 H CA 0.673 56.766 56.048 0.075 0.000 1.456 157 H CB 1.498 31.384 29.762 0.207 0.000 1.464 157 H HN 0.337 nan 8.280 nan 0.000 0.573 158 A N 4.007 126.907 122.820 0.133 0.000 1.933 158 A HA -0.157 4.165 4.320 0.002 0.000 0.218 158 A C 1.054 178.747 177.584 0.181 0.000 1.175 158 A CA 1.071 53.166 52.037 0.096 0.000 0.628 158 A CB -0.397 18.591 19.000 -0.020 0.000 0.814 158 A HN 0.823 nan 8.150 nan 0.000 0.444 159 D N -0.020 120.580 120.400 0.332 0.000 2.412 159 D HA 0.149 4.790 4.640 0.002 0.000 0.257 159 D C 0.269 176.607 176.300 0.064 0.000 1.217 159 D CA 0.058 54.124 54.000 0.110 0.000 0.897 159 D CB 0.467 41.232 40.800 -0.059 0.000 1.132 159 D HN 0.189 nan 8.370 nan 0.000 0.493 160 D N 1.418 121.848 120.400 0.051 0.000 2.158 160 D HA -0.209 4.432 4.640 0.002 0.000 0.197 160 D C 2.003 178.325 176.300 0.037 0.000 0.995 160 D CA 1.230 55.259 54.000 0.049 0.000 0.846 160 D CB -0.175 40.647 40.800 0.037 0.000 0.941 160 D HN 0.438 nan 8.370 nan 0.000 0.456 161 S N -0.020 115.681 115.700 0.002 0.000 2.355 161 S HA -0.105 4.366 4.470 0.002 0.000 0.222 161 S C 2.140 176.733 174.600 -0.011 0.000 1.031 161 S CA 0.653 58.846 58.200 -0.012 0.000 0.993 161 S CB -0.408 62.771 63.200 -0.036 0.000 0.859 161 S HN 0.250 nan 8.310 nan 0.000 0.453 162 I N 1.304 121.832 120.570 -0.071 0.000 2.142 162 I HA -0.163 4.008 4.170 0.002 0.000 0.240 162 I C 3.070 179.289 176.117 0.171 0.000 1.078 162 I CA 1.714 62.977 61.300 -0.063 0.000 1.343 162 I CB -0.588 37.208 38.000 -0.340 0.000 1.046 162 I HN 0.346 nan 8.210 nan 0.000 0.405 163 R N 0.807 121.423 120.500 0.194 0.000 2.103 163 R HA -0.279 4.062 4.340 0.002 0.000 0.242 163 R C 2.416 178.846 176.300 0.217 0.000 1.142 163 R CA 2.002 58.274 56.100 0.286 0.000 0.960 163 R CB -0.224 30.200 30.300 0.206 0.000 0.858 163 R HN 0.252 nan 8.270 nan 0.000 0.439 164 Q N -0.155 119.723 119.800 0.130 0.000 2.061 164 Q HA -0.216 4.126 4.340 0.002 0.000 0.204 164 Q C 1.730 177.774 176.000 0.073 0.000 0.984 164 Q CA 2.106 57.964 55.803 0.091 0.000 0.846 164 Q CB -0.551 28.224 28.738 0.063 0.000 0.902 164 Q HN 0.417 nan 8.270 nan 0.000 0.421 165 F N -0.841 119.034 119.950 -0.125 0.000 2.087 165 F HA -0.236 4.293 4.527 0.002 0.000 0.299 165 F C 1.421 177.048 175.800 -0.289 0.000 1.100 165 F CA 2.006 59.831 58.000 -0.292 0.000 1.226 165 F CB -0.625 38.042 39.000 -0.555 0.000 0.983 165 F HN 0.225 nan 8.300 nan 0.000 0.479 166 W N 0.193 121.490 121.300 -0.005 0.000 2.388 166 W HA -0.096 4.565 4.660 0.002 0.000 0.294 166 W C 2.437 178.908 176.519 -0.079 0.000 1.212 166 W CA 0.824 58.126 57.345 -0.071 0.000 1.271 166 W CB -0.445 29.048 29.460 0.056 0.000 1.126 166 W HN 0.008 nan 8.180 nan 0.000 0.535 167 I N 0.365 121.036 120.570 0.168 0.000 2.113 167 I HA -0.328 3.843 4.170 0.002 0.000 0.238 167 I C 2.032 178.151 176.117 0.002 0.000 1.070 167 I CA 1.528 62.874 61.300 0.078 0.000 1.332 167 I CB -0.588 37.457 38.000 0.073 0.000 1.044 167 I HN -0.122 nan 8.210 nan 0.000 0.402 168 D N -0.398 119.978 120.400 -0.040 0.000 2.123 168 D HA -0.252 4.389 4.640 0.002 0.000 0.196 168 D C 1.973 178.216 176.300 -0.096 0.000 0.992 168 D CA 1.325 55.282 54.000 -0.072 0.000 0.833 168 D CB -0.558 40.186 40.800 -0.093 0.000 0.954 168 D HN 0.478 nan 8.370 nan 0.000 0.455 169 H N -0.001 118.887 119.070 -0.304 0.000 2.352 169 H HA -0.118 4.440 4.556 0.002 0.000 0.299 169 H C 1.675 176.966 175.328 -0.061 0.000 1.097 169 H CA 1.484 57.372 56.048 -0.267 0.000 1.311 169 H CB 0.014 29.504 29.762 -0.453 0.000 1.377 169 H HN 0.160 nan 8.280 nan 0.000 0.504 170 C N 0.843 119.963 119.300 -0.300 0.000 2.446 170 C HA 0.016 4.477 4.460 0.002 0.000 0.279 170 C C 2.695 177.590 174.990 -0.158 0.000 1.366 170 C CA 0.449 59.292 59.018 -0.293 0.000 1.763 170 C CB -0.599 27.066 27.740 -0.125 0.000 1.929 170 C HN 0.543 nan 8.230 nan 0.000 0.509 171 K N 1.499 121.839 120.400 -0.100 0.000 2.097 171 K HA -0.063 4.258 4.320 0.002 0.000 0.205 171 K C 2.266 178.821 176.600 -0.074 0.000 1.050 171 K CA 1.504 57.752 56.287 -0.065 0.000 0.938 171 K CB -0.250 32.227 32.500 -0.038 0.000 0.718 171 K HN 0.468 nan 8.250 nan 0.000 0.442 172 A N 0.878 123.658 122.820 -0.066 0.000 1.898 172 A HA -0.148 4.173 4.320 0.002 0.000 0.216 172 A C 2.164 179.723 177.584 -0.042 0.000 1.181 172 A CA 1.771 53.789 52.037 -0.031 0.000 0.620 172 A CB -0.594 18.428 19.000 0.037 0.000 0.819 172 A HN 0.175 nan 8.150 nan 0.000 0.442 173 S N 0.028 115.699 115.700 -0.048 0.000 2.368 173 S HA -0.258 4.213 4.470 0.002 0.000 0.226 173 S C 2.015 176.619 174.600 0.006 0.000 1.044 173 S CA 1.770 60.017 58.200 0.077 0.000 1.062 173 S CB -0.430 62.757 63.200 -0.023 0.000 0.931 173 S HN 0.654 nan 8.310 nan 0.000 0.440 174 R N 0.812 121.264 120.500 -0.079 0.000 2.139 174 R HA -0.043 4.298 4.340 0.002 0.000 0.243 174 R C 2.508 178.589 176.300 -0.364 0.000 1.145 174 R CA 1.161 57.107 56.100 -0.257 0.000 0.976 174 R CB -0.290 29.835 30.300 -0.291 0.000 0.866 174 R HN 0.374 nan 8.270 nan 0.000 0.449 175 R N 0.225 120.589 120.500 -0.226 0.000 2.090 175 R HA -0.030 4.312 4.340 0.002 0.000 0.228 175 R C 2.331 178.502 176.300 -0.216 0.000 1.110 175 R CA 0.978 56.967 56.100 -0.185 0.000 0.973 175 R CB -0.212 30.016 30.300 -0.119 0.000 0.869 175 R HN 0.054 nan 8.270 nan 0.000 0.440 176 V N 0.309 120.023 119.914 -0.333 0.000 2.261 176 V HA -0.274 3.847 4.120 0.002 0.000 0.246 176 V C 2.396 177.957 176.094 -0.888 0.000 1.047 176 V CA 2.096 64.022 62.300 -0.624 0.000 1.015 176 V CB -0.500 30.636 31.823 -1.144 0.000 0.642 176 V HN 0.344 nan 8.190 nan 0.000 0.446 177 S N -0.125 115.092 115.700 -0.806 0.000 2.359 177 S HA -0.262 4.209 4.470 0.002 0.000 0.223 177 S C 2.178 176.708 174.600 -0.117 0.000 1.039 177 S CA 1.906 59.827 58.200 -0.465 0.000 1.042 177 S CB -0.512 62.764 63.200 0.126 0.000 0.915 177 S HN 0.637 nan 8.310 nan 0.000 0.439 178 A N 0.224 122.988 122.820 -0.093 0.000 1.948 178 A HA -0.146 4.175 4.320 0.002 0.000 0.220 178 A C 2.034 179.667 177.584 0.081 0.000 1.177 178 A CA 2.056 54.122 52.037 0.048 0.000 0.636 178 A CB -1.227 17.751 19.000 -0.037 0.000 0.815 178 A HN 0.838 nan 8.150 nan 0.000 0.449 179 Y N -0.292 119.944 120.300 -0.106 0.000 2.145 179 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 179 Y C 1.926 177.885 175.900 0.098 0.000 1.145 179 Y CA 1.468 59.544 58.100 -0.040 0.000 1.148 179 Y CB -0.645 37.772 38.460 -0.071 0.000 0.981 179 Y HN 0.254 nan 8.280 nan 0.000 0.507 180 F N 0.731 120.494 119.950 -0.312 0.000 2.065 180 F HA -0.123 4.405 4.527 0.002 0.000 0.298 180 F C 2.793 178.447 175.800 -0.243 0.000 1.112 180 F CA 1.181 58.975 58.000 -0.344 0.000 1.212 180 F CB -1.582 37.314 39.000 -0.173 0.000 0.975 180 F HN 0.196 nan 8.300 nan 0.000 0.476 181 G N -0.716 108.135 108.800 0.085 0.000 2.476 181 G HA2 -0.293 3.668 3.960 0.002 0.000 0.218 181 G HA3 -0.293 3.668 3.960 0.002 0.000 0.218 181 G C 1.664 176.404 174.900 -0.265 0.000 1.164 181 G CA 1.006 46.116 45.100 0.015 0.000 0.768 181 G HN 0.368 nan 8.290 nan 0.000 0.560 182 E N -0.381 119.512 120.200 -0.512 0.000 2.077 182 E HA -0.119 4.233 4.350 0.002 0.000 0.193 182 E C 2.815 179.233 176.600 -0.303 0.000 0.989 182 E CA 1.044 57.042 56.400 -0.669 0.000 0.800 182 E CB 0.042 29.531 29.700 -0.352 0.000 0.746 182 E HN 0.361 nan 8.360 nan 0.000 0.452 183 Q N -0.335 119.308 119.800 -0.260 0.000 2.137 183 Q HA -0.027 4.314 4.340 0.002 0.000 0.198 183 Q C 2.228 178.139 176.000 -0.147 0.000 0.960 183 Q CA 0.837 56.516 55.803 -0.206 0.000 0.847 183 Q CB 0.158 28.687 28.738 -0.348 0.000 0.915 183 Q HN 0.358 nan 8.270 nan 0.000 0.448 184 L N -1.006 120.131 121.223 -0.143 0.000 2.477 184 L HA 0.195 4.536 4.340 0.002 0.000 0.220 184 L C 1.107 177.942 176.870 -0.059 0.000 1.106 184 L CA 0.518 55.299 54.840 -0.098 0.000 0.851 184 L CB -0.056 41.941 42.059 -0.103 0.000 0.994 184 L HN 0.330 nan 8.230 nan 0.000 0.462 185 G N 0.867 109.634 108.800 -0.055 0.000 2.147 185 G HA2 -0.270 3.691 3.960 0.002 0.000 0.244 185 G HA3 -0.270 3.691 3.960 0.002 0.000 0.244 185 G C 0.291 175.211 174.900 0.033 0.000 1.005 185 G CA 0.444 45.541 45.100 -0.004 0.000 0.713 185 G HN 0.349 nan 8.290 nan 0.000 0.515 186 T N 0.390 114.967 114.554 0.037 0.000 3.143 186 T HA 0.615 4.966 4.350 0.002 0.000 0.312 186 T C -2.792 171.961 174.700 0.088 0.000 0.986 186 T CA -0.759 61.380 62.100 0.064 0.000 1.024 186 T CB 2.375 71.268 68.868 0.042 0.000 1.030 186 T HN 0.061 nan 8.240 nan 0.000 0.448 187 P HA 0.136 nan 4.420 nan 0.000 0.266 187 P C -0.470 176.884 177.300 0.090 0.000 1.186 187 P CA 0.080 63.255 63.100 0.126 0.000 0.767 187 P CB 0.441 32.194 31.700 0.088 0.000 0.820 188 S N 1.906 117.677 115.700 0.118 0.000 2.442 188 S HA 0.355 4.826 4.470 0.002 0.000 0.297 188 S C -0.429 174.182 174.600 0.019 0.000 1.131 188 S CA -0.754 57.528 58.200 0.138 0.000 1.092 188 S CB 0.203 63.578 63.200 0.292 0.000 0.998 188 S HN 0.150 nan 8.310 nan 0.000 0.478 189 V N 6.821 126.706 119.914 -0.047 0.000 2.432 189 V HA 0.345 4.466 4.120 0.002 0.000 0.271 189 V C 0.382 176.447 176.094 -0.049 0.000 1.046 189 V CA -0.355 61.846 62.300 -0.165 0.000 0.945 189 V CB 0.963 32.637 31.823 -0.248 0.000 0.992 189 V HN 0.971 nan 8.190 nan 0.000 0.471 190 M N 6.245 125.791 119.600 -0.090 0.000 2.101 190 M HA 0.374 4.856 4.480 0.002 0.000 0.340 190 M C -0.298 175.977 176.300 -0.042 0.000 1.057 190 M CA -0.195 55.117 55.300 0.019 0.000 0.984 190 M CB 0.660 33.374 32.600 0.190 0.000 1.560 190 M HN 0.817 nan 8.290 nan 0.000 0.435 191 N N 5.501 124.168 118.700 -0.055 0.000 2.498 191 N HA 0.405 5.146 4.740 0.002 0.000 0.287 191 N C -1.518 173.955 175.510 -0.061 0.000 1.097 191 N CA -0.386 52.626 53.050 -0.063 0.000 0.973 191 N CB 1.094 39.565 38.487 -0.026 0.000 1.153 191 N HN 0.722 nan 8.380 nan 0.000 0.472 192 I N 3.097 123.626 120.570 -0.069 0.000 2.328 192 I HA 0.277 4.448 4.170 0.002 0.000 0.287 192 I C -1.122 174.988 176.117 -0.013 0.000 1.012 192 I CA -0.679 60.589 61.300 -0.055 0.000 1.195 192 I CB 0.870 38.819 38.000 -0.086 0.000 1.350 192 I HN 0.521 nan 8.210 nan 0.000 0.464 193 W N 9.592 130.843 121.300 -0.081 0.000 2.715 193 W HA 0.673 5.334 4.660 0.002 0.000 0.331 193 W C -1.270 175.246 176.519 -0.006 0.000 1.031 193 W CA -0.827 56.493 57.345 -0.042 0.000 1.237 193 W CB 1.218 30.668 29.460 -0.018 0.000 1.378 193 W HN 0.327 nan 8.180 nan 0.000 0.454 194 I N 5.502 125.288 120.570 -1.307 0.000 2.740 194 I HA 0.683 4.854 4.170 0.002 0.000 0.303 194 I C -2.064 173.079 176.117 -1.623 0.000 1.044 194 I CA -2.872 57.709 61.300 -1.198 0.000 1.064 194 I CB 3.071 40.693 38.000 -0.629 0.000 1.249 194 I HN 0.270 nan 8.210 nan 0.000 0.433 195 P HA 0.156 nan 4.420 nan 0.000 0.264 195 P C -0.527 176.455 177.300 -0.531 0.000 1.259 195 P CA 0.053 62.691 63.100 -0.769 0.000 0.841 195 P CB -0.112 31.346 31.700 -0.403 0.000 1.232 196 D N 1.135 121.204 120.400 -0.551 0.000 2.923 196 D HA 0.267 4.908 4.640 0.002 0.000 0.220 196 D C 1.279 177.270 176.300 -0.515 0.000 1.099 196 D CA 1.714 55.410 54.000 -0.507 0.000 0.807 196 D CB -0.152 40.480 40.800 -0.280 0.000 1.155 196 D HN 0.251 nan 8.370 nan 0.000 0.524 197 G N 0.608 109.024 108.800 -0.640 0.000 2.320 197 G HA2 0.454 4.415 3.960 0.002 0.000 0.296 197 G HA3 0.454 4.415 3.960 0.002 0.000 0.296 197 G C -1.493 173.223 174.900 -0.305 0.000 1.306 197 G CA -0.907 43.918 45.100 -0.459 0.000 0.836 197 G HN 0.261 nan 8.290 nan 0.000 0.517 198 M N 0.157 119.764 119.600 0.012 0.000 2.572 198 M HA 0.400 4.881 4.480 0.002 0.000 0.299 198 M C 0.919 177.262 176.300 0.073 0.000 1.205 198 M CA -0.794 54.572 55.300 0.111 0.000 0.876 198 M CB 2.587 35.354 32.600 0.278 0.000 1.728 198 M HN 0.797 nan 8.290 nan 0.000 0.458 199 K N 0.656 121.082 120.400 0.044 0.000 2.044 199 K HA -0.059 4.262 4.320 0.002 0.000 0.204 199 K C 0.355 176.982 176.600 0.043 0.000 1.049 199 K CA 1.465 57.772 56.287 0.033 0.000 0.945 199 K CB 0.426 32.934 32.500 0.014 0.000 0.724 199 K HN 0.621 nan 8.250 nan 0.000 0.440 200 D N -0.952 119.478 120.400 0.049 0.000 2.712 200 D HA 0.200 4.841 4.640 0.002 0.000 0.252 200 D C -0.505 175.819 176.300 0.039 0.000 1.123 200 D CA -0.872 53.149 54.000 0.035 0.000 1.109 200 D CB 0.887 41.699 40.800 0.020 0.000 1.313 200 D HN -0.099 nan 8.370 nan 0.000 0.629 201 I N 1.385 121.965 120.570 0.017 0.000 2.906 201 I HA -0.019 4.152 4.170 0.002 0.000 0.301 201 I C 0.649 176.761 176.117 -0.009 0.000 1.221 201 I CA 0.936 62.236 61.300 0.000 0.000 1.435 201 I CB -1.141 36.854 38.000 -0.008 0.000 1.345 201 I HN 0.133 nan 8.210 nan 0.000 0.558 202 T N 6.340 120.867 114.554 -0.044 0.000 2.859 202 T HA 0.405 4.756 4.350 0.002 0.000 0.281 202 T C 1.273 175.899 174.700 -0.125 0.000 1.005 202 T CA -0.519 61.523 62.100 -0.096 0.000 1.025 202 T CB 2.662 71.394 68.868 -0.226 0.000 0.977 202 T HN 0.362 nan 8.240 nan 0.000 0.458 203 V N 0.999 120.847 119.914 -0.110 0.000 2.500 203 V HA 0.096 4.217 4.120 0.002 0.000 0.243 203 V C 0.618 176.632 176.094 -0.133 0.000 1.039 203 V CA 1.041 63.282 62.300 -0.098 0.000 1.053 203 V CB 0.091 31.873 31.823 -0.067 0.000 0.695 203 V HN 0.794 nan 8.190 nan 0.000 0.463 204 D N -0.343 119.957 120.400 -0.167 0.000 2.446 204 D HA 0.270 4.911 4.640 0.002 0.000 0.251 204 D C 0.961 177.097 176.300 -0.274 0.000 1.137 204 D CA -0.369 53.525 54.000 -0.177 0.000 0.890 204 D CB 0.906 41.636 40.800 -0.117 0.000 1.071 204 D HN 0.189 nan 8.370 nan 0.000 0.528 205 R N 2.254 122.534 120.500 -0.367 0.000 2.297 205 R HA 0.063 4.404 4.340 0.002 0.000 0.197 205 R C 1.558 177.831 176.300 -0.046 0.000 0.943 205 R CA -0.075 55.734 56.100 -0.485 0.000 1.038 205 R CB 0.437 30.421 30.300 -0.526 0.000 0.957 205 R HN 0.273 nan 8.270 nan 0.000 0.484 206 L N 1.097 122.291 121.223 -0.049 0.000 2.071 206 L HA 0.123 4.465 4.340 0.002 0.000 0.201 206 L C 2.329 179.212 176.870 0.023 0.000 1.076 206 L CA 1.714 56.563 54.840 0.015 0.000 0.755 206 L CB -0.705 41.355 42.059 0.002 0.000 0.915 206 L HN 0.098 nan 8.230 nan 0.000 0.445 207 A N 0.281 123.092 122.820 -0.014 0.000 1.892 207 A HA -0.141 4.180 4.320 0.002 0.000 0.218 207 A C -0.009 177.560 177.584 -0.024 0.000 1.188 207 A CA 2.168 54.192 52.037 -0.022 0.000 0.631 207 A CB -2.169 16.801 19.000 -0.049 0.000 0.822 207 A HN 0.453 nan 8.150 nan 0.000 0.447 208 P HA -0.153 nan 4.420 nan 0.000 0.215 208 P C 1.417 178.693 177.300 -0.039 0.000 1.157 208 P CA 1.373 64.445 63.100 -0.047 0.000 0.868 208 P CB -0.179 31.536 31.700 0.025 0.000 0.788 209 R N -0.336 120.166 120.500 0.004 0.000 2.081 209 R HA -0.136 4.205 4.340 0.002 0.000 0.235 209 R C 2.473 178.861 176.300 0.146 0.000 1.131 209 R CA 1.341 57.433 56.100 -0.014 0.000 0.960 209 R CB -0.796 29.587 30.300 0.138 0.000 0.856 209 R HN 0.347 nan 8.270 nan 0.000 0.436 210 Q N 0.291 120.160 119.800 0.116 0.000 2.084 210 Q HA -0.126 4.216 4.340 0.002 0.000 0.202 210 Q C 2.138 178.199 176.000 0.101 0.000 0.978 210 Q CA 1.424 57.298 55.803 0.119 0.000 0.844 210 Q CB -0.013 28.769 28.738 0.073 0.000 0.898 210 Q HN 0.305 nan 8.270 nan 0.000 0.426 211 R N -0.149 120.384 120.500 0.055 0.000 2.115 211 R HA -0.092 4.250 4.340 0.002 0.000 0.226 211 R C 2.158 178.487 176.300 0.049 0.000 1.100 211 R CA 0.596 56.724 56.100 0.048 0.000 0.980 211 R CB -0.168 30.143 30.300 0.018 0.000 0.875 211 R HN 0.163 nan 8.270 nan 0.000 0.445 212 L N 0.831 122.060 121.223 0.009 0.000 2.044 212 L HA -0.106 4.235 4.340 0.002 0.000 0.205 212 L C 1.943 178.890 176.870 0.129 0.000 1.075 212 L CA 1.481 56.297 54.840 -0.040 0.000 0.747 212 L CB -0.663 41.183 42.059 -0.355 0.000 0.903 212 L HN 0.100 nan 8.230 nan 0.000 0.435 213 L N 0.373 121.785 121.223 0.314 0.000 1.990 213 L HA -0.186 4.156 4.340 0.002 0.000 0.213 213 L C 2.576 179.595 176.870 0.249 0.000 1.072 213 L CA 2.362 57.429 54.840 0.378 0.000 0.755 213 L CB -1.664 40.591 42.059 0.327 0.000 0.889 213 L HN 0.371 nan 8.230 nan 0.000 0.432 214 A N -0.746 122.177 122.820 0.171 0.000 1.902 214 A HA -0.120 4.201 4.320 0.002 0.000 0.217 214 A C 2.452 180.108 177.584 0.120 0.000 1.181 214 A CA 2.105 54.222 52.037 0.134 0.000 0.623 214 A CB -1.066 17.994 19.000 0.099 0.000 0.818 214 A HN 0.590 nan 8.150 nan 0.000 0.443 215 A N -0.280 122.600 122.820 0.100 0.000 1.902 215 A HA -0.041 4.280 4.320 0.002 0.000 0.217 215 A C 2.187 179.816 177.584 0.075 0.000 1.181 215 A CA 1.523 53.609 52.037 0.083 0.000 0.623 215 A CB -0.602 18.440 19.000 0.070 0.000 0.818 215 A HN 0.476 nan 8.150 nan 0.000 0.443 216 L N -0.619 120.637 121.223 0.055 0.000 2.017 216 L HA -0.189 4.153 4.340 0.002 0.000 0.208 216 L C 2.198 179.169 176.870 0.168 0.000 1.073 216 L CA 1.479 56.325 54.840 0.009 0.000 0.745 216 L CB -0.713 41.140 42.059 -0.342 0.000 0.894 216 L HN 0.277 nan 8.230 nan 0.000 0.432 217 D N -0.147 120.410 120.400 0.262 0.000 2.123 217 D HA -0.236 4.405 4.640 0.002 0.000 0.196 217 D C 2.038 178.427 176.300 0.150 0.000 0.992 217 D CA 1.289 55.440 54.000 0.252 0.000 0.833 217 D CB -0.005 40.919 40.800 0.207 0.000 0.954 217 D HN 0.364 nan 8.370 nan 0.000 0.455 218 E N 0.259 120.530 120.200 0.117 0.000 2.051 218 E HA -0.141 4.210 4.350 0.002 0.000 0.192 218 E C 2.105 178.747 176.600 0.070 0.000 0.991 218 E CA 0.775 57.224 56.400 0.081 0.000 0.799 218 E CB 0.054 29.798 29.700 0.073 0.000 0.748 218 E HN -0.029 nan 8.360 nan 0.000 0.449 219 V N 1.684 121.641 119.914 0.071 0.000 2.392 219 V HA -0.250 3.871 4.120 0.002 0.000 0.249 219 V C 2.267 178.397 176.094 0.061 0.000 1.059 219 V CA 2.023 64.354 62.300 0.051 0.000 1.051 219 V CB -0.535 31.311 31.823 0.038 0.000 0.658 219 V HN 0.504 nan 8.190 nan 0.000 0.455 220 I N -1.416 119.216 120.570 0.102 0.000 3.883 220 I HA 0.105 4.276 4.170 0.002 0.000 0.326 220 I C 2.209 178.378 176.117 0.087 0.000 1.283 220 I CA 0.787 62.154 61.300 0.112 0.000 1.161 220 I CB -0.225 37.877 38.000 0.170 0.000 1.012 220 I HN 0.233 nan 8.210 nan 0.000 0.421 221 S N 0.756 116.500 115.700 0.073 0.000 2.402 221 S HA -0.237 4.234 4.470 0.002 0.000 0.233 221 S C 1.062 175.684 174.600 0.037 0.000 1.030 221 S CA 0.865 59.098 58.200 0.055 0.000 1.003 221 S CB -0.634 62.596 63.200 0.049 0.000 0.813 221 S HN 0.740 nan 8.310 nan 0.000 0.477 222 E N 2.064 122.280 120.200 0.027 0.000 2.166 222 E HA 0.134 4.485 4.350 0.002 0.000 0.279 222 E C -0.884 175.725 176.600 0.015 0.000 1.095 222 E CA -0.289 56.117 56.400 0.011 0.000 0.888 222 E CB 0.316 30.011 29.700 -0.008 0.000 1.041 222 E HN 0.343 nan 8.360 nan 0.000 0.414 223 K N 5.096 125.508 120.400 0.019 0.000 2.378 223 K HA 0.181 4.502 4.320 0.002 0.000 0.288 223 K C -0.251 176.360 176.600 0.018 0.000 1.057 223 K CA 0.063 56.366 56.287 0.026 0.000 0.971 223 K CB 0.521 33.036 32.500 0.024 0.000 0.975 223 K HN 0.467 nan 8.250 nan 0.000 0.475 224 L N 2.146 123.388 121.223 0.032 0.000 2.334 224 L HA 0.262 4.604 4.340 0.002 0.000 0.270 224 L C 0.440 177.337 176.870 0.044 0.000 1.018 224 L CA -1.232 53.624 54.840 0.026 0.000 0.811 224 L CB 1.083 43.134 42.059 -0.014 0.000 1.271 224 L HN 0.562 nan 8.230 nan 0.000 0.443 225 N N 2.421 121.125 118.700 0.006 0.000 2.417 225 N HA 0.011 4.752 4.740 0.002 0.000 0.272 225 N C -1.854 173.618 175.510 -0.064 0.000 1.304 225 N CA -1.221 51.770 53.050 -0.099 0.000 0.906 225 N CB 0.993 39.279 38.487 -0.335 0.000 1.135 225 N HN 0.257 nan 8.380 nan 0.000 0.483 226 P HA -0.111 nan 4.420 nan 0.000 0.219 226 P C 0.627 177.920 177.300 -0.012 0.000 1.146 226 P CA 1.165 64.264 63.100 -0.002 0.000 0.808 226 P CB 0.085 31.781 31.700 -0.006 0.000 0.779 227 A N -1.479 121.279 122.820 -0.105 0.000 2.168 227 A HA -0.159 4.162 4.320 0.002 0.000 0.215 227 A C 1.674 179.384 177.584 0.210 0.000 1.152 227 A CA 1.210 53.234 52.037 -0.023 0.000 0.716 227 A CB -1.361 17.586 19.000 -0.089 0.000 0.794 227 A HN 0.357 nan 8.150 nan 0.000 0.465 228 H N -3.855 115.261 119.070 0.078 0.000 2.729 228 H HA 0.210 4.768 4.556 0.002 0.000 0.263 228 H C 0.328 175.747 175.328 0.151 0.000 0.961 228 H CA 0.332 56.439 56.048 0.098 0.000 1.217 228 H CB 0.406 30.226 29.762 0.098 0.000 1.447 228 H HN 0.685 nan 8.280 nan 0.000 0.496 229 H N -0.376 118.778 119.070 0.141 0.000 3.016 229 H HA 0.534 5.091 4.556 0.002 0.000 0.362 229 H C -1.838 173.508 175.328 0.030 0.000 1.233 229 H CA -0.713 55.380 56.048 0.075 0.000 1.124 229 H CB 1.653 31.455 29.762 0.068 0.000 1.850 229 H HN -0.017 nan 8.280 nan 0.000 0.549 230 I N 2.395 122.423 120.570 -0.903 0.000 2.775 230 I HA 0.199 4.370 4.170 0.002 0.000 0.295 230 I C -1.207 174.476 176.117 -0.723 0.000 1.287 230 I CA -0.734 60.200 61.300 -0.610 0.000 1.029 230 I CB 2.293 40.102 38.000 -0.319 0.000 1.282 230 I HN 0.578 nan 8.210 nan 0.000 0.426 231 D N 4.773 124.966 120.400 -0.345 0.000 2.175 231 D HA 0.694 5.335 4.640 0.002 0.000 0.248 231 D C -0.628 175.621 176.300 -0.084 0.000 1.047 231 D CA -0.116 53.803 54.000 -0.135 0.000 0.883 231 D CB 2.350 43.184 40.800 0.057 0.000 1.180 231 D HN 0.553 nan 8.370 nan 0.000 0.438 232 A N 1.089 123.863 122.820 -0.077 0.000 2.454 232 A HA 0.705 5.026 4.320 0.002 0.000 0.302 232 A C -0.711 176.798 177.584 -0.124 0.000 1.079 232 A CA -0.704 51.283 52.037 -0.083 0.000 0.731 232 A CB 1.685 20.623 19.000 -0.103 0.000 1.299 232 A HN 0.350 nan 8.150 nan 0.000 0.413 233 V N -1.049 118.751 119.914 -0.191 0.000 2.789 233 V HA 0.828 4.949 4.120 0.002 0.000 0.311 233 V C -0.614 175.124 176.094 -0.592 0.000 1.073 233 V CA -0.589 61.437 62.300 -0.456 0.000 0.921 233 V CB 1.579 33.044 31.823 -0.598 0.000 1.009 233 V HN 1.030 nan 8.190 nan 0.000 0.426 234 E N 3.122 122.959 120.200 -0.605 0.000 2.191 234 E HA 0.617 4.968 4.350 0.002 0.000 0.263 234 E C -0.179 176.431 176.600 0.017 0.000 0.881 234 E CA -0.416 55.821 56.400 -0.272 0.000 0.757 234 E CB 2.073 31.671 29.700 -0.169 0.000 1.147 234 E HN 1.058 nan 8.360 nan 0.000 0.414 235 S N 3.931 119.793 115.700 0.269 0.000 2.681 235 S HA 0.538 5.009 4.470 0.002 0.000 0.270 235 S C -0.149 174.682 174.600 0.384 0.000 1.209 235 S CA -0.731 57.788 58.200 0.531 0.000 0.988 235 S CB 1.545 65.018 63.200 0.456 0.000 1.006 235 S HN 0.587 nan 8.310 nan 0.000 0.558 236 K N -0.770 119.739 120.400 0.182 0.000 2.551 236 K HA 0.442 4.763 4.320 0.002 0.000 0.269 236 K C -0.221 176.269 176.600 -0.183 0.000 0.949 236 K CA -0.751 55.473 56.287 -0.105 0.000 0.849 236 K CB 1.601 34.056 32.500 -0.075 0.000 1.411 236 K HN 0.482 nan 8.250 nan 0.000 0.432 237 L N 3.314 124.372 121.223 -0.276 0.000 2.221 237 L HA 0.479 4.820 4.340 0.002 0.000 0.202 237 L C -0.321 176.587 176.870 0.063 0.000 1.074 237 L CA 1.155 55.915 54.840 -0.134 0.000 0.795 237 L CB 0.139 42.065 42.059 -0.221 0.000 0.960 237 L HN 0.627 nan 8.230 nan 0.000 0.458 238 F N -1.961 117.874 119.950 -0.191 0.000 2.744 238 F HA 0.713 5.241 4.527 0.002 0.000 0.311 238 F C -0.584 175.173 175.800 -0.071 0.000 1.144 238 F CA -0.390 57.542 58.000 -0.114 0.000 0.938 238 F CB 0.370 39.324 39.000 -0.076 0.000 1.292 238 F HN 0.002 nan 8.300 nan 0.000 0.444 239 G N 1.670 110.364 108.800 -0.175 0.000 2.672 239 G HA2 0.615 4.577 3.960 0.002 0.000 0.292 239 G HA3 0.615 4.577 3.960 0.002 0.000 0.292 239 G C -1.579 173.302 174.900 -0.032 0.000 1.375 239 G CA -1.249 43.713 45.100 -0.230 0.000 0.890 239 G HN 0.902 nan 8.290 nan 0.000 0.476 240 I N 1.328 121.867 120.570 -0.052 0.000 2.668 240 I HA 0.272 4.443 4.170 0.002 0.000 0.285 240 I C 1.540 177.642 176.117 -0.024 0.000 1.168 240 I CA 1.769 63.034 61.300 -0.058 0.000 1.424 240 I CB 0.794 38.673 38.000 -0.201 0.000 1.377 240 I HN 1.044 nan 8.210 nan 0.000 0.560 241 G N 4.888 113.683 108.800 -0.009 0.000 2.159 241 G HA2 -0.211 3.750 3.960 0.002 0.000 0.256 241 G HA3 -0.211 3.750 3.960 0.002 0.000 0.256 241 G C 0.414 175.302 174.900 -0.019 0.000 0.977 241 G CA 0.134 45.224 45.100 -0.016 0.000 0.652 241 G HN 1.089 nan 8.290 nan 0.000 0.531 242 A N -0.796 122.027 122.820 0.003 0.000 2.897 242 A HA 0.700 5.021 4.320 0.002 0.000 0.230 242 A C 0.819 178.443 177.584 0.066 0.000 0.896 242 A CA 0.962 52.988 52.037 -0.019 0.000 1.114 242 A CB 0.281 19.220 19.000 -0.102 0.000 1.230 242 A HN 0.209 nan 8.150 nan 0.000 0.481 243 E N -0.118 120.151 120.200 0.114 0.000 2.150 243 E HA -0.086 4.265 4.350 0.002 0.000 0.193 243 E C 1.934 178.595 176.600 0.101 0.000 0.985 243 E CA 1.808 58.317 56.400 0.182 0.000 0.814 243 E CB 0.082 29.831 29.700 0.082 0.000 0.752 243 E HN 0.497 nan 8.360 nan 0.000 0.466 244 S N -0.895 114.857 115.700 0.087 0.000 2.414 244 S HA 0.007 4.478 4.470 0.002 0.000 0.227 244 S C -0.241 174.471 174.600 0.186 0.000 1.022 244 S CA 0.487 58.746 58.200 0.099 0.000 0.958 244 S CB 0.101 63.359 63.200 0.095 0.000 0.797 244 S HN 0.324 nan 8.310 nan 0.000 0.493 245 Y N 0.588 120.900 120.300 0.021 0.000 2.519 245 Y HA 0.471 5.022 4.550 0.002 0.000 0.336 245 Y C -1.658 174.241 175.900 -0.002 0.000 1.089 245 Y CA -0.925 57.185 58.100 0.017 0.000 1.025 245 Y CB 1.095 39.568 38.460 0.023 0.000 1.318 245 Y HN -0.228 nan 8.280 nan 0.000 0.452 246 T N 5.397 119.637 114.554 -0.524 0.000 2.840 246 T HA 0.338 4.689 4.350 0.002 0.000 0.287 246 T C 0.686 174.866 174.700 -0.866 0.000 0.991 246 T CA -0.535 61.196 62.100 -0.615 0.000 0.964 246 T CB 1.562 70.270 68.868 -0.267 0.000 0.954 246 T HN 0.587 nan 8.240 nan 0.000 0.438 247 V N 2.505 121.867 119.914 -0.919 0.000 2.220 247 V HA -0.044 4.078 4.120 0.002 0.000 0.246 247 V C 1.935 177.618 176.094 -0.685 0.000 1.049 247 V CA 1.951 63.834 62.300 -0.696 0.000 1.003 247 V CB -0.739 30.799 31.823 -0.474 0.000 0.634 247 V HN 1.017 nan 8.190 nan 0.000 0.444 248 G N 1.491 109.877 108.800 -0.690 0.000 2.865 248 G HA2 0.377 4.338 3.960 0.002 0.000 0.292 248 G HA3 0.377 4.338 3.960 0.002 0.000 0.292 248 G C 0.317 175.010 174.900 -0.344 0.000 0.800 248 G CA 0.475 45.035 45.100 -0.900 0.000 1.838 248 G HN 0.594 nan 8.290 nan 0.000 0.535 249 S N 1.687 117.286 115.700 -0.169 0.000 2.652 249 S HA 0.175 4.646 4.470 0.002 0.000 0.267 249 S C 1.591 176.306 174.600 0.191 0.000 1.201 249 S CA -0.347 57.877 58.200 0.040 0.000 0.996 249 S CB 1.100 64.353 63.200 0.088 0.000 1.054 249 S HN 0.363 nan 8.310 nan 0.000 0.561 250 N N 1.171 120.007 118.700 0.227 0.000 2.025 250 N HA -0.186 4.555 4.740 0.002 0.000 0.194 250 N C 1.444 177.123 175.510 0.282 0.000 1.044 250 N CA 2.244 55.493 53.050 0.332 0.000 0.851 250 N CB -0.990 37.748 38.487 0.417 0.000 1.036 250 N HN 0.709 nan 8.380 nan 0.000 0.422 251 E N -0.181 120.149 120.200 0.216 0.000 2.085 251 E HA -0.112 4.239 4.350 0.002 0.000 0.194 251 E C 1.782 178.449 176.600 0.111 0.000 0.994 251 E CA 0.906 57.392 56.400 0.145 0.000 0.801 251 E CB -0.644 29.124 29.700 0.113 0.000 0.743 251 E HN 0.453 nan 8.360 nan 0.000 0.453 252 F N -0.012 119.944 119.950 0.010 0.000 2.063 252 F HA -0.326 4.203 4.527 0.002 0.000 0.298 252 F C 1.893 177.694 175.800 0.003 0.000 1.109 252 F CA 1.826 59.780 58.000 -0.077 0.000 1.212 252 F CB -0.365 38.462 39.000 -0.289 0.000 0.973 252 F HN 0.104 nan 8.300 nan 0.000 0.480 253 Y N -1.546 118.920 120.300 0.278 0.000 2.395 253 Y HA -0.173 4.378 4.550 0.002 0.000 0.293 253 Y C 2.285 178.268 175.900 0.138 0.000 1.123 253 Y CA 0.467 58.706 58.100 0.232 0.000 1.227 253 Y CB -0.169 38.452 38.460 0.268 0.000 1.012 253 Y HN 0.212 nan 8.280 nan 0.000 0.552 254 M N 0.376 120.135 119.600 0.265 0.000 2.099 254 M HA -0.022 4.459 4.480 0.002 0.000 0.262 254 M C 2.259 178.598 176.300 0.066 0.000 1.067 254 M CA 2.108 57.502 55.300 0.156 0.000 1.124 254 M CB -1.032 31.636 32.600 0.113 0.000 1.353 254 M HN 0.131 nan 8.290 nan 0.000 0.410 255 G N -0.975 107.823 108.800 -0.003 0.000 2.514 255 G HA2 -0.336 3.626 3.960 0.002 0.000 0.217 255 G HA3 -0.336 3.626 3.960 0.002 0.000 0.217 255 G C 1.523 176.361 174.900 -0.103 0.000 1.198 255 G CA 1.354 46.395 45.100 -0.097 0.000 0.780 255 G HN 0.578 nan 8.290 nan 0.000 0.565 256 Y N 1.844 122.026 120.300 -0.198 0.000 2.097 256 Y HA -0.088 4.463 4.550 0.002 0.000 0.282 256 Y C 3.058 178.964 175.900 0.009 0.000 1.152 256 Y CA 1.981 60.014 58.100 -0.111 0.000 1.136 256 Y CB -0.370 38.065 38.460 -0.041 0.000 0.975 256 Y HN 0.259 nan 8.280 nan 0.000 0.498 257 A N -1.334 121.605 122.820 0.197 0.000 1.930 257 A HA -0.157 4.164 4.320 0.002 0.000 0.217 257 A C 2.223 179.820 177.584 0.022 0.000 1.175 257 A CA 2.106 54.222 52.037 0.131 0.000 0.627 257 A CB -1.200 17.897 19.000 0.163 0.000 0.815 257 A HN 0.501 nan 8.150 nan 0.000 0.443 258 T N 0.541 115.100 114.554 0.009 0.000 2.701 258 T HA -0.111 4.240 4.350 0.002 0.000 0.263 258 T C 2.278 176.945 174.700 -0.056 0.000 1.040 258 T CA 1.948 64.051 62.100 0.004 0.000 1.147 258 T CB -0.339 68.516 68.868 -0.022 0.000 0.865 258 T HN 0.710 nan 8.240 nan 0.000 0.426 259 S N 0.970 116.587 115.700 -0.138 0.000 2.461 259 S HA 0.082 4.553 4.470 0.002 0.000 0.228 259 S C 1.832 176.304 174.600 -0.213 0.000 1.005 259 S CA 0.435 58.535 58.200 -0.166 0.000 0.942 259 S CB -0.090 62.992 63.200 -0.197 0.000 0.776 259 S HN 0.214 nan 8.310 nan 0.000 0.514 260 R N 0.483 120.794 120.500 -0.315 0.000 2.362 260 R HA 0.309 4.650 4.340 0.002 0.000 0.227 260 R C -0.062 176.166 176.300 -0.120 0.000 0.905 260 R CA 0.016 55.939 56.100 -0.296 0.000 1.067 260 R CB -0.117 29.830 30.300 -0.589 0.000 1.078 260 R HN 0.111 nan 8.270 nan 0.000 0.516 261 Q N 0.422 120.175 119.800 -0.079 0.000 2.463 261 Q HA -0.164 4.178 4.340 0.002 0.000 0.299 261 Q C -0.376 175.633 176.000 0.015 0.000 1.353 261 Q CA 1.531 57.325 55.803 -0.015 0.000 0.828 261 Q CB -2.313 26.419 28.738 -0.009 0.000 1.157 261 Q HN 0.555 nan 8.270 nan 0.000 0.436 262 T N -3.618 110.960 114.554 0.040 0.000 2.884 262 T HA 0.811 5.162 4.350 0.002 0.000 0.277 262 T C 0.472 175.205 174.700 0.054 0.000 0.976 262 T CA -0.249 61.893 62.100 0.070 0.000 0.956 262 T CB 1.921 70.881 68.868 0.153 0.000 1.113 262 T HN 0.397 nan 8.240 nan 0.000 0.554 263 A N 0.303 123.139 122.820 0.027 0.000 2.304 263 A HA 0.641 4.962 4.320 0.002 0.000 0.271 263 A C -0.444 177.154 177.584 0.023 0.000 1.091 263 A CA -0.713 51.335 52.037 0.019 0.000 0.812 263 A CB 0.019 19.007 19.000 -0.019 0.000 1.056 263 A HN 0.867 nan 8.150 nan 0.000 0.489 264 L N 1.546 122.788 121.223 0.032 0.000 2.329 264 L HA 0.568 4.909 4.340 0.002 0.000 0.279 264 L C -0.458 176.405 176.870 -0.011 0.000 1.014 264 L CA -0.303 54.554 54.840 0.028 0.000 0.814 264 L CB 1.402 43.508 42.059 0.077 0.000 1.257 264 L HN 0.760 nan 8.230 nan 0.000 0.424 265 C N 6.677 125.933 119.300 -0.072 0.000 2.273 265 C HA 0.611 5.072 4.460 0.002 0.000 0.328 265 C C -0.332 174.611 174.990 -0.079 0.000 1.275 265 C CA -0.878 58.058 59.018 -0.137 0.000 1.704 265 C CB -0.872 26.686 27.740 -0.302 0.000 2.326 265 C HN 0.754 nan 8.230 nan 0.000 0.517 266 L N 6.422 127.624 121.223 -0.036 0.000 2.280 266 L HA 0.434 4.775 4.340 0.002 0.000 0.287 266 L C -0.040 176.847 176.870 0.029 0.000 1.023 266 L CA 0.031 54.914 54.840 0.072 0.000 0.819 266 L CB 0.866 42.968 42.059 0.071 0.000 1.212 266 L HN 0.632 nan 8.230 nan 0.000 0.420 267 D N 2.506 122.935 120.400 0.048 0.000 2.329 267 D HA 0.295 4.936 4.640 0.002 0.000 0.232 267 D C 0.748 177.165 176.300 0.196 0.000 1.088 267 D CA -0.265 53.694 54.000 -0.068 0.000 0.835 267 D CB 2.323 42.682 40.800 -0.734 0.000 1.078 267 D HN 0.611 nan 8.370 nan 0.000 0.495 268 A N 2.916 125.817 122.820 0.135 0.000 2.131 268 A HA -0.022 4.299 4.320 0.002 0.000 0.220 268 A C 1.693 179.379 177.584 0.169 0.000 1.158 268 A CA 1.496 53.621 52.037 0.147 0.000 0.665 268 A CB -0.098 18.933 19.000 0.052 0.000 0.795 268 A HN 0.589 nan 8.150 nan 0.000 0.460 269 G N -3.023 105.861 108.800 0.140 0.000 3.233 269 G HA2 0.153 4.114 3.960 0.002 0.000 0.234 269 G HA3 0.153 4.114 3.960 0.002 0.000 0.234 269 G C 0.810 175.802 174.900 0.152 0.000 1.137 269 G CA -0.014 45.139 45.100 0.088 0.000 0.763 269 G HN 0.745 nan 8.290 nan 0.000 0.549 270 H N -0.724 118.336 119.070 -0.017 0.000 2.524 270 H HA 0.299 4.856 4.556 0.002 0.000 0.280 270 H C -0.098 174.845 175.328 -0.641 0.000 1.018 270 H CA -0.178 55.685 56.048 -0.309 0.000 1.165 270 H CB 0.395 29.905 29.762 -0.420 0.000 1.411 270 H HN 0.268 nan 8.280 nan 0.000 0.569 271 F N -1.092 118.927 119.950 0.114 0.000 2.732 271 F HA 0.255 4.783 4.527 0.002 0.000 0.394 271 F C 0.700 176.530 175.800 0.050 0.000 1.194 271 F CA -1.104 56.953 58.000 0.095 0.000 1.127 271 F CB 0.453 39.550 39.000 0.163 0.000 1.470 271 F HN 0.012 nan 8.300 nan 0.000 0.505 272 H N -0.209 119.073 119.070 0.353 0.000 2.603 272 H HA 0.241 4.798 4.556 0.002 0.000 0.370 272 H C -2.324 173.108 175.328 0.172 0.000 1.225 272 H CA -1.376 54.801 56.048 0.215 0.000 1.410 272 H CB -0.374 29.488 29.762 0.168 0.000 1.495 272 H HN 0.043 nan 8.280 nan 0.000 0.602 273 P HA -0.062 nan 4.420 nan 0.000 0.263 273 P C 0.571 177.953 177.300 0.136 0.000 1.195 273 P CA 1.154 64.346 63.100 0.154 0.000 0.762 273 P CB 0.344 32.111 31.700 0.112 0.000 0.799 274 T N -0.956 113.658 114.554 0.100 0.000 6.424 274 T HA -0.283 4.068 4.350 0.002 0.000 0.279 274 T C 0.225 174.965 174.700 0.067 0.000 2.176 274 T CA 1.018 63.157 62.100 0.065 0.000 3.628 274 T CB -2.323 66.571 68.868 0.043 0.000 1.165 274 T HN 0.570 nan 8.240 nan 0.000 1.080 275 E N 1.312 121.586 120.200 0.124 0.000 2.373 275 E HA 0.489 4.840 4.350 0.002 0.000 0.267 275 E C 0.258 176.871 176.600 0.022 0.000 1.032 275 E CA -0.248 56.209 56.400 0.095 0.000 0.889 275 E CB 1.278 31.111 29.700 0.222 0.000 0.984 275 E HN 0.973 nan 8.360 nan 0.000 0.425 276 V N 3.566 123.435 119.914 -0.074 0.000 2.638 276 V HA 0.319 4.440 4.120 0.002 0.000 0.306 276 V C 0.691 176.666 176.094 -0.198 0.000 1.052 276 V CA -0.611 61.626 62.300 -0.105 0.000 0.885 276 V CB 1.337 33.123 31.823 -0.061 0.000 0.999 276 V HN 0.871 nan 8.190 nan 0.000 0.424 277 I N 1.879 122.328 120.570 -0.202 0.000 3.111 277 I HA 0.026 4.197 4.170 0.002 0.000 0.272 277 I C 2.112 178.150 176.117 -0.132 0.000 1.268 277 I CA 1.559 62.721 61.300 -0.230 0.000 1.467 277 I CB -0.127 37.770 38.000 -0.173 0.000 1.087 277 I HN 0.766 nan 8.210 nan 0.000 0.467 278 S N 1.381 117.023 115.700 -0.098 0.000 2.370 278 S HA -0.311 4.160 4.470 0.002 0.000 0.226 278 S C 1.670 176.232 174.600 -0.064 0.000 1.033 278 S CA 1.796 59.953 58.200 -0.071 0.000 1.011 278 S CB -0.870 62.292 63.200 -0.063 0.000 0.852 278 S HN 0.705 nan 8.310 nan 0.000 0.457 279 D N 1.549 121.903 120.400 -0.075 0.000 2.144 279 D HA -0.110 4.531 4.640 0.002 0.000 0.199 279 D C 1.896 178.158 176.300 -0.063 0.000 0.984 279 D CA 1.231 55.193 54.000 -0.063 0.000 0.834 279 D CB -0.207 40.552 40.800 -0.069 0.000 0.955 279 D HN 0.463 nan 8.370 nan 0.000 0.465 280 K N -0.205 120.140 120.400 -0.091 0.000 2.209 280 K HA -0.064 4.257 4.320 0.002 0.000 0.204 280 K C 2.153 178.727 176.600 -0.044 0.000 1.048 280 K CA 0.746 56.986 56.287 -0.078 0.000 0.940 280 K CB -0.039 32.375 32.500 -0.143 0.000 0.729 280 K HN 0.324 nan 8.250 nan 0.000 0.451 281 I N 1.291 121.833 120.570 -0.047 0.000 2.127 281 I HA -0.350 3.821 4.170 0.002 0.000 0.241 281 I C 2.551 178.640 176.117 -0.047 0.000 1.075 281 I CA 1.748 63.027 61.300 -0.035 0.000 1.334 281 I CB -0.523 37.460 38.000 -0.029 0.000 1.040 281 I HN 0.206 nan 8.210 nan 0.000 0.405 282 S N 0.982 116.640 115.700 -0.070 0.000 2.423 282 S HA -0.055 4.417 4.470 0.002 0.000 0.231 282 S C 2.110 176.655 174.600 -0.093 0.000 1.014 282 S CA 0.711 58.830 58.200 -0.136 0.000 0.965 282 S CB -0.449 62.624 63.200 -0.211 0.000 0.785 282 S HN 0.414 nan 8.310 nan 0.000 0.495 283 A N 2.124 124.926 122.820 -0.030 0.000 1.872 283 A HA 0.438 4.759 4.320 0.002 0.000 0.214 283 A C 2.548 180.204 177.584 0.120 0.000 1.187 283 A CA 1.445 53.507 52.037 0.042 0.000 0.614 283 A CB -1.461 17.576 19.000 0.061 0.000 0.826 283 A HN 0.808 nan 8.150 nan 0.000 0.442 284 A N 0.605 123.486 122.820 0.101 0.000 1.898 284 A HA -0.114 4.207 4.320 0.002 0.000 0.216 284 A C 2.283 179.923 177.584 0.094 0.000 1.181 284 A CA 1.895 54.022 52.037 0.150 0.000 0.620 284 A CB -0.752 18.299 19.000 0.085 0.000 0.819 284 A HN 0.810 nan 8.150 nan 0.000 0.442 285 M N -1.132 118.468 119.600 0.000 0.000 2.460 285 M HA 0.068 4.549 4.480 0.002 0.000 0.263 285 M C 1.337 177.560 176.300 -0.127 0.000 1.071 285 M CA 1.438 56.710 55.300 -0.046 0.000 1.096 285 M CB -0.523 32.036 32.600 -0.067 0.000 1.408 285 M HN 0.238 nan 8.290 nan 0.000 0.463 286 L N -0.685 120.395 121.223 -0.239 0.000 2.395 286 L HA -0.050 4.291 4.340 0.002 0.000 0.218 286 L C 1.341 177.781 176.870 -0.715 0.000 1.130 286 L CA 1.055 55.587 54.840 -0.513 0.000 0.826 286 L CB -0.354 41.274 42.059 -0.718 0.000 0.941 286 L HN 0.374 nan 8.230 nan 0.000 0.451 287 Y N -1.592 118.700 120.300 -0.014 0.000 2.581 287 Y HA 0.156 4.707 4.550 0.002 0.000 0.271 287 Y C 0.829 176.726 175.900 -0.005 0.000 1.100 287 Y CA -0.584 57.511 58.100 -0.010 0.000 1.281 287 Y CB 0.278 38.734 38.460 -0.007 0.000 1.237 287 Y HN -0.130 nan 8.280 nan 0.000 0.514 288 V N -1.728 118.262 119.914 0.126 0.000 2.850 288 V HA 0.454 4.576 4.120 0.002 0.000 0.315 288 V C -2.109 174.012 176.094 0.046 0.000 1.064 288 V CA -2.203 60.147 62.300 0.084 0.000 0.979 288 V CB 1.825 33.703 31.823 0.092 0.000 1.039 288 V HN -0.176 nan 8.190 nan 0.000 0.452 289 P HA 0.129 nan 4.420 nan 0.000 0.227 289 P C 0.128 177.457 177.300 0.048 0.000 1.161 289 P CA 0.815 63.934 63.100 0.033 0.000 0.788 289 P CB 0.388 32.106 31.700 0.029 0.000 0.822 290 Q N -1.549 118.288 119.800 0.061 0.000 2.534 290 Q HA 0.608 4.949 4.340 0.002 0.000 0.290 290 Q C -1.732 174.326 176.000 0.097 0.000 0.991 290 Q CA -0.623 55.240 55.803 0.100 0.000 0.783 290 Q CB 1.908 30.736 28.738 0.150 0.000 1.470 290 Q HN -0.114 nan 8.270 nan 0.000 0.406 291 L N 2.064 123.366 121.223 0.132 0.000 2.386 291 L HA 0.618 4.959 4.340 0.002 0.000 0.271 291 L C -1.410 175.558 176.870 0.164 0.000 0.993 291 L CA -1.037 53.863 54.840 0.100 0.000 0.819 291 L CB 1.840 43.926 42.059 0.046 0.000 1.294 291 L HN 0.505 nan 8.230 nan 0.000 0.414 292 L N 4.634 125.910 121.223 0.089 0.000 2.325 292 L HA 0.586 4.927 4.340 0.002 0.000 0.281 292 L C -1.190 175.711 176.870 0.051 0.000 1.004 292 L CA -0.062 54.834 54.840 0.094 0.000 0.823 292 L CB 1.364 43.433 42.059 0.017 0.000 1.236 292 L HN 0.402 nan 8.230 nan 0.000 0.415 293 L N 5.285 126.562 121.223 0.090 0.000 2.307 293 L HA 0.456 4.798 4.340 0.002 0.000 0.284 293 L C -0.314 176.663 176.870 0.179 0.000 1.023 293 L CA -0.525 54.359 54.840 0.074 0.000 0.810 293 L CB 1.141 43.222 42.059 0.036 0.000 1.231 293 L HN 0.612 nan 8.230 nan 0.000 0.423 294 H N 2.874 121.917 119.070 -0.046 0.000 2.680 294 H HA 0.249 4.806 4.556 0.002 0.000 0.260 294 H C -0.613 174.673 175.328 -0.070 0.000 1.328 294 H CA -0.824 55.177 56.048 -0.080 0.000 1.269 294 H CB 1.214 30.892 29.762 -0.140 0.000 1.446 294 H HN 0.301 nan 8.280 nan 0.000 0.527 295 V N 3.119 123.061 119.914 0.047 0.000 2.446 295 V HA 0.048 4.169 4.120 0.002 0.000 0.276 295 V C 0.478 176.597 176.094 0.042 0.000 1.030 295 V CA 0.425 62.742 62.300 0.029 0.000 1.033 295 V CB 0.895 32.730 31.823 0.020 0.000 0.993 295 V HN 0.600 nan 8.190 nan 0.000 0.477 296 S N 4.626 120.346 115.700 0.033 0.000 2.541 296 S HA 0.595 5.066 4.470 0.002 0.000 0.271 296 S C -0.756 173.829 174.600 -0.024 0.000 1.133 296 S CA -0.918 57.298 58.200 0.028 0.000 0.876 296 S CB 1.647 64.835 63.200 -0.020 0.000 1.105 296 S HN 0.807 nan 8.310 nan 0.000 0.470 297 R N 3.243 123.705 120.500 -0.062 0.000 2.246 297 R HA 0.538 4.879 4.340 0.002 0.000 0.332 297 R C -2.717 173.480 176.300 -0.172 0.000 0.974 297 R CA -1.842 54.192 56.100 -0.109 0.000 0.837 297 R CB 1.102 31.326 30.300 -0.128 0.000 1.145 297 R HN 0.364 nan 8.270 nan 0.000 0.467 298 P HA 0.182 nan 4.420 nan 0.000 0.287 298 P C -0.967 176.147 177.300 -0.310 0.000 1.270 298 P CA -0.528 62.415 63.100 -0.261 0.000 0.844 298 P CB 1.877 33.489 31.700 -0.148 0.000 1.068 299 V N 4.266 123.933 119.914 -0.412 0.000 2.383 299 V HA 0.302 4.423 4.120 0.002 0.000 0.261 299 V C 0.844 176.891 176.094 -0.077 0.000 0.987 299 V CA -0.499 61.599 62.300 -0.336 0.000 0.853 299 V CB -0.318 31.121 31.823 -0.640 0.000 1.095 299 V HN 0.633 nan 8.190 nan 0.000 0.461 300 R N 0.448 120.963 120.500 0.025 0.000 3.963 300 R HA -0.135 4.206 4.340 0.002 0.000 0.394 300 R C -0.136 176.411 176.300 0.411 0.000 1.131 300 R CA 1.420 57.629 56.100 0.183 0.000 1.059 300 R CB -1.441 28.967 30.300 0.180 0.000 1.614 300 R HN 0.916 nan 8.270 nan 0.000 0.546 301 W N -1.776 119.574 121.300 0.082 0.000 2.946 301 W HA 0.223 4.884 4.660 0.002 0.000 0.364 301 W C -1.719 174.749 176.519 -0.085 0.000 1.134 301 W CA -0.665 56.741 57.345 0.102 0.000 1.140 301 W CB 0.057 29.619 29.460 0.170 0.000 1.463 301 W HN -0.134 nan 8.180 nan 0.000 0.564 302 D N 1.741 121.950 120.400 -0.319 0.000 2.767 302 D HA 0.149 4.790 4.640 0.002 0.000 0.231 302 D C 1.589 177.198 176.300 -1.152 0.000 1.105 302 D CA 0.856 54.523 54.000 -0.555 0.000 1.024 302 D CB 0.050 40.559 40.800 -0.484 0.000 1.123 302 D HN 0.446 nan 8.370 nan 0.000 0.470 303 S N 0.371 115.136 115.700 -1.559 0.000 2.527 303 S HA -0.083 4.388 4.470 0.002 0.000 0.222 303 S C 0.615 174.734 174.600 -0.801 0.000 0.985 303 S CA -0.088 57.094 58.200 -1.696 0.000 0.921 303 S CB 0.022 62.365 63.200 -1.429 0.000 0.772 303 S HN 0.389 nan 8.310 nan 0.000 0.529 304 D N 1.441 121.460 120.400 -0.636 0.000 2.699 304 D HA -0.137 4.504 4.640 0.002 0.000 0.239 304 D C -0.546 175.588 176.300 -0.276 0.000 1.136 304 D CA 0.892 54.560 54.000 -0.553 0.000 0.668 304 D CB -1.616 38.409 40.800 -1.291 0.000 1.060 304 D HN 0.575 nan 8.370 nan 0.000 0.429 305 H N -1.258 117.619 119.070 -0.322 0.000 2.546 305 H HA 0.369 4.926 4.556 0.002 0.000 0.365 305 H C 0.715 175.840 175.328 -0.338 0.000 1.220 305 H CA -0.337 55.556 56.048 -0.257 0.000 1.386 305 H CB 0.758 30.379 29.762 -0.235 0.000 1.510 305 H HN -0.162 nan 8.280 nan 0.000 0.591 306 V N 2.103 121.796 119.914 -0.367 0.000 2.763 306 V HA -0.059 4.062 4.120 0.002 0.000 0.306 306 V C 0.164 175.912 176.094 -0.577 0.000 1.059 306 V CA -0.219 61.549 62.300 -0.887 0.000 1.138 306 V CB 0.700 32.099 31.823 -0.707 0.000 0.940 306 V HN 0.437 nan 8.190 nan 0.000 0.489 307 V N 7.143 126.632 119.914 -0.708 0.000 2.450 307 V HA 0.075 4.196 4.120 0.002 0.000 0.281 307 V C 0.372 176.344 176.094 -0.203 0.000 1.019 307 V CA 0.419 62.547 62.300 -0.287 0.000 1.062 307 V CB 0.015 31.767 31.823 -0.120 0.000 0.979 307 V HN 0.531 nan 8.190 nan 0.000 0.477 308 L N 4.975 126.113 121.223 -0.141 0.000 2.365 308 L HA 0.521 4.863 4.340 0.002 0.000 0.267 308 L C -0.045 176.766 176.870 -0.098 0.000 1.033 308 L CA -0.992 53.785 54.840 -0.105 0.000 0.802 308 L CB 1.126 43.136 42.059 -0.082 0.000 1.267 308 L HN 0.442 nan 8.230 nan 0.000 0.457 309 L N 2.512 123.683 121.223 -0.088 0.000 2.375 309 L HA 0.264 4.605 4.340 0.002 0.000 0.276 309 L C -0.541 176.275 176.870 -0.091 0.000 1.162 309 L CA 0.130 54.902 54.840 -0.113 0.000 0.991 309 L CB -0.836 41.152 42.059 -0.118 0.000 1.315 309 L HN 0.634 nan 8.230 nan 0.000 0.431 310 D N 0.396 120.739 120.400 -0.095 0.000 2.727 310 D HA 0.275 4.916 4.640 0.002 0.000 0.264 310 D C 0.298 176.548 176.300 -0.083 0.000 1.101 310 D CA -0.555 53.399 54.000 -0.077 0.000 1.122 310 D CB 0.468 41.229 40.800 -0.066 0.000 1.390 310 D HN 0.169 nan 8.370 nan 0.000 0.606 311 D N -0.358 120.001 120.400 -0.067 0.000 2.092 311 D HA -0.189 4.453 4.640 0.002 0.000 0.193 311 D C 1.523 177.778 176.300 -0.074 0.000 0.994 311 D CA 1.678 55.637 54.000 -0.068 0.000 0.828 311 D CB -0.102 40.666 40.800 -0.052 0.000 0.963 311 D HN 0.605 nan 8.370 nan 0.000 0.450 312 E N 0.318 120.478 120.200 -0.066 0.000 2.110 312 E HA -0.116 4.235 4.350 0.002 0.000 0.193 312 E C 1.890 178.446 176.600 -0.074 0.000 0.988 312 E CA 1.495 57.857 56.400 -0.064 0.000 0.804 312 E CB -0.215 29.455 29.700 -0.050 0.000 0.745 312 E HN 0.131 nan 8.360 nan 0.000 0.458 313 T N 0.181 114.685 114.554 -0.082 0.000 2.777 313 T HA -0.172 4.179 4.350 0.002 0.000 0.266 313 T C 1.696 176.326 174.700 -0.116 0.000 1.040 313 T CA 1.312 63.357 62.100 -0.091 0.000 1.141 313 T CB -0.321 68.488 68.868 -0.098 0.000 0.868 313 T HN 0.145 nan 8.240 nan 0.000 0.444 314 Q N 1.667 121.389 119.800 -0.131 0.000 2.050 314 Q HA 0.016 4.357 4.340 0.002 0.000 0.202 314 Q C 2.365 178.285 176.000 -0.134 0.000 0.980 314 Q CA 1.954 57.662 55.803 -0.158 0.000 0.840 314 Q CB -0.881 27.756 28.738 -0.168 0.000 0.898 314 Q HN 0.488 nan 8.270 nan 0.000 0.424 315 A N 0.313 123.069 122.820 -0.107 0.000 1.873 315 A HA -0.217 4.104 4.320 0.002 0.000 0.218 315 A C 2.199 179.729 177.584 -0.089 0.000 1.193 315 A CA 1.809 53.792 52.037 -0.091 0.000 0.629 315 A CB -0.977 17.979 19.000 -0.074 0.000 0.826 315 A HN 0.491 nan 8.150 nan 0.000 0.447 316 I N -0.237 120.282 120.570 -0.086 0.000 2.118 316 I HA -0.348 3.823 4.170 0.002 0.000 0.241 316 I C 2.991 179.048 176.117 -0.100 0.000 1.070 316 I CA 1.339 62.590 61.300 -0.081 0.000 1.327 316 I CB -0.352 37.605 38.000 -0.071 0.000 1.034 316 I HN 0.376 nan 8.210 nan 0.000 0.405 317 A N -0.434 122.313 122.820 -0.123 0.000 1.908 317 A HA -0.227 4.095 4.320 0.002 0.000 0.218 317 A C 2.476 179.962 177.584 -0.162 0.000 1.181 317 A CA 2.307 54.253 52.037 -0.152 0.000 0.627 317 A CB -0.797 18.100 19.000 -0.172 0.000 0.818 317 A HN 0.390 nan 8.150 nan 0.000 0.445 318 S N -0.607 115.004 115.700 -0.149 0.000 2.356 318 S HA -0.130 4.341 4.470 0.002 0.000 0.223 318 S C 2.005 176.514 174.600 -0.151 0.000 1.032 318 S CA 1.321 59.430 58.200 -0.151 0.000 1.005 318 S CB -0.293 62.828 63.200 -0.131 0.000 0.867 318 S HN 0.577 nan 8.310 nan 0.000 0.449 319 E N 0.988 121.131 120.200 -0.095 0.000 2.118 319 E HA -0.086 4.265 4.350 0.002 0.000 0.195 319 E C 2.001 178.600 176.600 -0.001 0.000 0.992 319 E CA 0.800 57.192 56.400 -0.014 0.000 0.804 319 E CB -0.389 29.323 29.700 0.021 0.000 0.741 319 E HN 0.531 nan 8.360 nan 0.000 0.458 320 I N 0.175 120.693 120.570 -0.087 0.000 2.202 320 I HA -0.225 3.946 4.170 0.002 0.000 0.242 320 I C 2.421 178.415 176.117 -0.205 0.000 1.091 320 I CA 0.730 61.949 61.300 -0.134 0.000 1.368 320 I CB -0.225 37.652 38.000 -0.205 0.000 1.058 320 I HN -0.065 nan 8.210 nan 0.000 0.410 321 V N 0.706 120.471 119.914 -0.248 0.000 2.379 321 V HA -0.216 3.905 4.120 0.002 0.000 0.245 321 V C 2.504 178.490 176.094 -0.180 0.000 1.044 321 V CA 1.651 63.794 62.300 -0.262 0.000 1.036 321 V CB -0.684 31.004 31.823 -0.225 0.000 0.664 321 V HN 0.338 nan 8.190 nan 0.000 0.453 322 R N -0.609 119.730 120.500 -0.270 0.000 2.170 322 R HA -0.136 4.205 4.340 0.002 0.000 0.242 322 R C 1.393 177.418 176.300 -0.458 0.000 1.145 322 R CA 1.184 57.032 56.100 -0.419 0.000 0.984 322 R CB -0.203 29.692 30.300 -0.674 0.000 0.869 322 R HN 0.614 nan 8.270 nan 0.000 0.455 323 H N -0.500 118.546 119.070 -0.041 0.000 2.469 323 H HA 0.121 4.678 4.556 0.002 0.000 0.286 323 H C -0.431 174.903 175.328 0.010 0.000 1.106 323 H CA -0.350 55.686 56.048 -0.020 0.000 1.055 323 H CB 0.166 29.904 29.762 -0.041 0.000 1.618 323 H HN 0.117 nan 8.280 nan 0.000 0.559 324 D N 0.641 121.106 120.400 0.108 0.000 2.782 324 D HA -0.173 4.468 4.640 0.002 0.000 0.231 324 D C 0.298 176.733 176.300 0.224 0.000 1.163 324 D CA 0.095 54.254 54.000 0.264 0.000 0.680 324 D CB -0.632 40.327 40.800 0.265 0.000 1.062 324 D HN 0.161 nan 8.370 nan 0.000 0.425 325 L N -0.070 121.141 121.223 -0.020 0.000 2.949 325 L HA 0.076 4.417 4.340 0.002 0.000 0.263 325 L C 1.165 177.963 176.870 -0.120 0.000 1.190 325 L CA 0.859 55.665 54.840 -0.056 0.000 1.022 325 L CB -1.263 40.745 42.059 -0.085 0.000 1.313 325 L HN 0.268 nan 8.230 nan 0.000 0.413 326 F N -0.398 119.520 119.950 -0.054 0.000 2.202 326 F HA -0.224 4.304 4.527 0.002 0.000 0.301 326 F C 1.839 177.574 175.800 -0.109 0.000 1.082 326 F CA 1.443 59.400 58.000 -0.072 0.000 1.313 326 F CB -0.179 38.792 39.000 -0.047 0.000 1.024 326 F HN 0.332 nan 8.300 nan 0.000 0.495 327 D N -1.042 119.412 120.400 0.090 0.000 2.259 327 D HA 0.014 4.656 4.640 0.002 0.000 0.216 327 D C 1.938 178.158 176.300 -0.134 0.000 0.961 327 D CA 0.438 54.434 54.000 -0.008 0.000 0.878 327 D CB -0.161 40.664 40.800 0.041 0.000 1.009 327 D HN 0.047 nan 8.370 nan 0.000 0.490 328 R N 0.452 120.900 120.500 -0.087 0.000 2.307 328 R HA 0.125 4.466 4.340 0.002 0.000 0.199 328 R C -0.266 175.946 176.300 -0.147 0.000 1.000 328 R CA 0.254 56.314 56.100 -0.066 0.000 1.023 328 R CB 0.461 30.756 30.300 -0.007 0.000 0.908 328 R HN 0.111 nan 8.270 nan 0.000 0.473 329 V N 2.241 121.984 119.914 -0.285 0.000 2.417 329 V HA 0.181 4.302 4.120 0.002 0.000 0.291 329 V C -0.235 175.598 176.094 -0.434 0.000 1.024 329 V CA -0.728 61.432 62.300 -0.234 0.000 0.861 329 V CB 1.633 33.370 31.823 -0.144 0.000 0.985 329 V HN 0.208 nan 8.190 nan 0.000 0.436 330 H N 5.306 124.373 119.070 -0.005 0.000 2.551 330 H HA 0.464 5.021 4.556 0.002 0.000 0.321 330 H C -0.446 174.885 175.328 0.005 0.000 1.028 330 H CA -0.446 55.604 56.048 0.004 0.000 1.215 330 H CB 1.771 31.543 29.762 0.015 0.000 1.414 330 H HN 0.480 nan 8.280 nan 0.000 0.480 331 I N 3.223 123.822 120.570 0.049 0.000 2.379 331 I HA 0.210 4.382 4.170 0.002 0.000 0.290 331 I C 0.961 177.103 176.117 0.041 0.000 1.063 331 I CA 0.044 61.358 61.300 0.023 0.000 1.351 331 I CB 0.897 38.880 38.000 -0.029 0.000 1.410 331 I HN 0.554 nan 8.210 nan 0.000 0.505 332 G N 6.685 115.517 108.800 0.054 0.000 2.630 332 G HA2 0.796 4.757 3.960 0.002 0.000 0.296 332 G HA3 0.796 4.757 3.960 0.002 0.000 0.296 332 G C -1.027 173.828 174.900 -0.075 0.000 1.285 332 G CA -0.679 44.425 45.100 0.008 0.000 0.958 332 G HN 0.405 nan 8.290 nan 0.000 0.479 333 L N 0.004 121.092 121.223 -0.226 0.000 2.333 333 L HA 0.621 4.962 4.340 0.002 0.000 0.269 333 L C -1.164 175.190 176.870 -0.860 0.000 1.010 333 L CA -0.898 53.716 54.840 -0.377 0.000 0.818 333 L CB 2.495 44.363 42.059 -0.319 0.000 1.306 333 L HN 0.423 nan 8.230 nan 0.000 0.430 334 D N 2.035 121.944 120.400 -0.819 0.000 2.337 334 D HA 0.431 5.072 4.640 0.002 0.000 0.238 334 D C -1.493 174.517 176.300 -0.483 0.000 1.331 334 D CA -0.107 53.435 54.000 -0.763 0.000 0.967 334 D CB 0.729 41.329 40.800 -0.334 0.000 1.382 334 D HN 0.259 nan 8.370 nan 0.000 0.549 335 F N 0.651 120.270 119.950 -0.552 0.000 2.686 335 F HA 0.767 5.295 4.527 0.002 0.000 0.311 335 F C -1.361 174.532 175.800 0.155 0.000 1.128 335 F CA -1.520 56.342 58.000 -0.230 0.000 0.946 335 F CB 1.172 40.061 39.000 -0.186 0.000 1.336 335 F HN -0.026 nan 8.300 nan 0.000 0.457 336 F N -0.286 119.814 119.950 0.250 0.000 2.946 336 F HA 0.353 4.881 4.527 0.002 0.000 0.375 336 F C -1.111 174.721 175.800 0.054 0.000 1.320 336 F CA -0.921 57.169 58.000 0.149 0.000 1.181 336 F CB 0.120 39.250 39.000 0.218 0.000 2.051 336 F HN 0.429 nan 8.300 nan 0.000 0.622 337 D N 2.449 122.908 120.400 0.098 0.000 2.325 337 D HA 0.478 5.119 4.640 0.002 0.000 0.251 337 D C 0.561 176.859 176.300 -0.004 0.000 1.196 337 D CA 0.182 54.154 54.000 -0.047 0.000 0.866 337 D CB 2.013 42.732 40.800 -0.135 0.000 1.101 337 D HN 0.613 nan 8.370 nan 0.000 0.476 338 A N 2.754 125.594 122.820 0.034 0.000 2.460 338 A HA 0.105 4.426 4.320 0.002 0.000 0.258 338 A C 1.290 178.929 177.584 0.092 0.000 1.300 338 A CA 0.062 52.147 52.037 0.078 0.000 0.913 338 A CB -0.086 18.987 19.000 0.121 0.000 1.031 338 A HN 0.421 nan 8.150 nan 0.000 0.512 339 S N -0.294 115.413 115.700 0.012 0.000 2.539 339 S HA 0.471 4.942 4.470 0.002 0.000 0.221 339 S C 0.358 174.922 174.600 -0.060 0.000 0.987 339 S CA 0.206 58.429 58.200 0.040 0.000 0.929 339 S CB -0.851 62.351 63.200 0.004 0.000 0.832 339 S HN 0.750 nan 8.310 nan 0.000 0.492 340 I N -2.584 117.796 120.570 -0.317 0.000 3.279 340 I HA 0.518 4.690 4.170 0.002 0.000 0.315 340 I C -0.727 174.706 176.117 -1.139 0.000 1.225 340 I CA -1.280 59.573 61.300 -0.746 0.000 0.947 340 I CB 1.132 38.926 38.000 -0.343 0.000 1.293 340 I HN -0.135 nan 8.210 nan 0.000 0.468 341 N N 1.863 119.835 118.700 -1.214 0.000 2.440 341 N HA 0.060 4.801 4.740 0.002 0.000 0.265 341 N C 0.714 176.118 175.510 -0.177 0.000 1.239 341 N CA 0.286 52.999 53.050 -0.562 0.000 0.909 341 N CB 0.945 39.376 38.487 -0.094 0.000 1.066 341 N HN 0.670 nan 8.380 nan 0.000 0.474 342 R N 3.911 124.369 120.500 -0.070 0.000 2.103 342 R HA -0.129 4.212 4.340 0.002 0.000 0.242 342 R C 1.945 178.189 176.300 -0.094 0.000 1.142 342 R CA 1.404 57.422 56.100 -0.137 0.000 0.960 342 R CB -0.104 30.069 30.300 -0.212 0.000 0.858 342 R HN 0.644 nan 8.270 nan 0.000 0.439 343 I N 0.803 121.450 120.570 0.130 0.000 2.179 343 I HA -0.246 3.925 4.170 0.002 0.000 0.242 343 I C 2.667 178.929 176.117 0.241 0.000 1.088 343 I CA 1.341 62.815 61.300 0.290 0.000 1.357 343 I CB -0.780 37.383 38.000 0.273 0.000 1.051 343 I HN 0.236 nan 8.210 nan 0.000 0.409 344 A N 1.209 124.165 122.820 0.227 0.000 1.892 344 A HA -0.244 4.077 4.320 0.002 0.000 0.218 344 A C 2.614 180.298 177.584 0.166 0.000 1.188 344 A CA 2.255 54.477 52.037 0.310 0.000 0.631 344 A CB -0.932 18.274 19.000 0.344 0.000 0.822 344 A HN 0.460 nan 8.150 nan 0.000 0.447 345 A N -1.306 121.565 122.820 0.084 0.000 1.884 345 A HA -0.253 4.069 4.320 0.002 0.000 0.219 345 A C 2.069 179.801 177.584 0.247 0.000 1.197 345 A CA 1.798 53.867 52.037 0.053 0.000 0.637 345 A CB -0.975 18.010 19.000 -0.025 0.000 0.827 345 A HN 0.762 nan 8.150 nan 0.000 0.450 346 W N -0.033 121.370 121.300 0.171 0.000 2.355 346 W HA -0.102 4.559 4.660 0.002 0.000 0.309 346 W C 2.459 178.985 176.519 0.012 0.000 1.206 346 W CA 1.373 58.795 57.345 0.129 0.000 1.284 346 W CB -1.157 28.270 29.460 -0.054 0.000 1.145 346 W HN 0.212 nan 8.180 nan 0.000 0.502 347 V N 0.772 120.746 119.914 0.100 0.000 2.233 347 V HA -0.330 3.791 4.120 0.002 0.000 0.247 347 V C 2.190 178.116 176.094 -0.279 0.000 1.050 347 V CA 2.029 64.161 62.300 -0.280 0.000 1.010 347 V CB -1.198 30.148 31.823 -0.796 0.000 0.637 347 V HN 0.005 nan 8.190 nan 0.000 0.444 348 I N 0.814 121.276 120.570 -0.181 0.000 2.091 348 I HA -0.253 3.918 4.170 0.002 0.000 0.239 348 I C 2.664 178.761 176.117 -0.034 0.000 1.061 348 I CA 2.076 63.359 61.300 -0.029 0.000 1.317 348 I CB -1.118 36.919 38.000 0.062 0.000 1.031 348 I HN 0.414 nan 8.210 nan 0.000 0.401 349 G N 0.011 108.803 108.800 -0.014 0.000 2.491 349 G HA2 -0.265 3.696 3.960 0.002 0.000 0.218 349 G HA3 -0.265 3.696 3.960 0.002 0.000 0.218 349 G C 1.641 176.630 174.900 0.149 0.000 1.180 349 G CA 1.679 46.805 45.100 0.042 0.000 0.774 349 G HN 0.367 nan 8.290 nan 0.000 0.562 350 T N 0.667 115.329 114.554 0.181 0.000 2.737 350 T HA -0.059 4.293 4.350 0.002 0.000 0.265 350 T C 2.462 177.195 174.700 0.056 0.000 1.038 350 T CA 1.188 63.352 62.100 0.106 0.000 1.144 350 T CB -0.183 68.725 68.868 0.067 0.000 0.866 350 T HN 0.259 nan 8.240 nan 0.000 0.434 351 R N 1.261 121.788 120.500 0.045 0.000 2.091 351 R HA -0.075 4.266 4.340 0.002 0.000 0.238 351 R C 2.514 178.752 176.300 -0.103 0.000 1.136 351 R CA 1.416 57.578 56.100 0.105 0.000 0.959 351 R CB -0.377 30.035 30.300 0.187 0.000 0.856 351 R HN 0.300 nan 8.270 nan 0.000 0.437 352 N N 0.693 119.335 118.700 -0.097 0.000 2.061 352 N HA -0.212 4.529 4.740 0.002 0.000 0.193 352 N C 1.677 177.095 175.510 -0.154 0.000 1.030 352 N CA 1.518 54.480 53.050 -0.145 0.000 0.856 352 N CB -0.245 38.182 38.487 -0.101 0.000 1.023 352 N HN 0.102 nan 8.380 nan 0.000 0.424 353 M N 1.458 121.010 119.600 -0.079 0.000 2.080 353 M HA -0.111 4.370 4.480 0.002 0.000 0.260 353 M C 1.608 177.842 176.300 -0.109 0.000 1.068 353 M CA 1.668 56.923 55.300 -0.076 0.000 1.109 353 M CB -0.130 32.460 32.600 -0.017 0.000 1.342 353 M HN -0.027 nan 8.290 nan 0.000 0.405 354 K N -0.458 119.899 120.400 -0.071 0.000 2.097 354 K HA -0.171 4.151 4.320 0.002 0.000 0.206 354 K C 2.053 178.551 176.600 -0.171 0.000 1.049 354 K CA 1.575 57.838 56.287 -0.040 0.000 0.933 354 K CB -0.221 32.379 32.500 0.167 0.000 0.717 354 K HN 0.356 nan 8.250 nan 0.000 0.442 355 K N 0.556 120.704 120.400 -0.420 0.000 2.026 355 K HA -0.130 4.191 4.320 0.002 0.000 0.208 355 K C 2.234 178.548 176.600 -0.477 0.000 1.048 355 K CA 1.371 57.278 56.287 -0.633 0.000 0.929 355 K CB -0.166 31.863 32.500 -0.785 0.000 0.713 355 K HN 0.154 nan 8.250 nan 0.000 0.439 356 A N 1.216 123.812 122.820 -0.374 0.000 1.877 356 A HA -0.143 4.178 4.320 0.002 0.000 0.216 356 A C 2.116 179.536 177.584 -0.274 0.000 1.186 356 A CA 1.314 53.155 52.037 -0.326 0.000 0.620 356 A CB -0.679 18.176 19.000 -0.242 0.000 0.822 356 A HN 0.161 nan 8.150 nan 0.000 0.443 357 L N -1.034 120.057 121.223 -0.220 0.000 2.017 357 L HA -0.177 4.165 4.340 0.002 0.000 0.208 357 L C 2.555 179.313 176.870 -0.186 0.000 1.073 357 L CA 1.272 55.997 54.840 -0.192 0.000 0.745 357 L CB -0.703 41.259 42.059 -0.161 0.000 0.894 357 L HN 0.463 nan 8.230 nan 0.000 0.432 358 L N 0.191 121.305 121.223 -0.181 0.000 2.042 358 L HA -0.209 4.132 4.340 0.002 0.000 0.210 358 L C 2.700 179.466 176.870 -0.173 0.000 1.076 358 L CA 1.758 56.515 54.840 -0.138 0.000 0.749 358 L CB -0.513 41.533 42.059 -0.022 0.000 0.893 358 L HN 0.082 nan 8.230 nan 0.000 0.432 359 R N -0.573 119.752 120.500 -0.293 0.000 2.120 359 R HA -0.056 4.285 4.340 0.002 0.000 0.234 359 R C 2.273 178.432 176.300 -0.234 0.000 1.123 359 R CA 1.135 57.029 56.100 -0.344 0.000 0.975 359 R CB -0.604 29.345 30.300 -0.584 0.000 0.866 359 R HN 0.546 nan 8.270 nan 0.000 0.446 360 A N 0.981 123.670 122.820 -0.219 0.000 1.930 360 A HA -0.105 4.216 4.320 0.002 0.000 0.217 360 A C 2.067 179.571 177.584 -0.133 0.000 1.175 360 A CA 1.085 53.018 52.037 -0.172 0.000 0.627 360 A CB -0.399 18.493 19.000 -0.180 0.000 0.815 360 A HN 0.185 nan 8.150 nan 0.000 0.443 361 L N -0.763 120.385 121.223 -0.125 0.000 2.275 361 L HA -0.034 4.307 4.340 0.002 0.000 0.215 361 L C 1.831 178.641 176.870 -0.101 0.000 1.119 361 L CA 0.582 55.373 54.840 -0.081 0.000 0.790 361 L CB -0.195 41.834 42.059 -0.051 0.000 0.919 361 L HN 0.333 nan 8.230 nan 0.000 0.443 362 L N -0.707 120.425 121.223 -0.152 0.000 2.592 362 L HA 0.079 4.420 4.340 0.002 0.000 0.227 362 L C 0.990 177.824 176.870 -0.061 0.000 1.127 362 L CA -0.126 54.579 54.840 -0.224 0.000 0.884 362 L CB -0.042 41.763 42.059 -0.423 0.000 1.065 362 L HN 0.214 nan 8.230 nan 0.000 0.457 363 E N 2.765 122.940 120.200 -0.042 0.000 2.354 363 E HA 0.114 4.465 4.350 0.002 0.000 0.269 363 E C -2.104 174.502 176.600 0.011 0.000 1.036 363 E CA -1.896 54.504 56.400 -0.001 0.000 0.876 363 E CB 1.077 30.750 29.700 -0.046 0.000 1.009 363 E HN -0.097 nan 8.360 nan 0.000 0.416 364 P HA 0.103 nan 4.420 nan 0.000 0.232 364 P C -0.001 177.302 177.300 0.006 0.000 1.814 364 P CA -0.216 62.902 63.100 0.030 0.000 1.085 364 P CB 0.658 32.386 31.700 0.047 0.000 1.901 365 T N 0.936 115.482 114.554 -0.013 0.000 2.788 365 T HA -0.143 4.208 4.350 0.002 0.000 0.268 365 T C 1.906 176.596 174.700 -0.016 0.000 1.044 365 T CA 1.878 63.960 62.100 -0.031 0.000 1.139 365 T CB -0.212 68.618 68.868 -0.062 0.000 0.867 365 T HN 0.284 nan 8.240 nan 0.000 0.454 366 A N 2.001 124.818 122.820 -0.006 0.000 1.865 366 A HA -0.192 4.129 4.320 0.002 0.000 0.217 366 A C 2.190 179.779 177.584 0.008 0.000 1.191 366 A CA 1.843 53.882 52.037 0.003 0.000 0.623 366 A CB -0.641 18.363 19.000 0.007 0.000 0.826 366 A HN 0.614 nan 8.150 nan 0.000 0.444 367 E N -0.030 120.176 120.200 0.011 0.000 2.077 367 E HA -0.158 4.193 4.350 0.002 0.000 0.193 367 E C 1.970 178.580 176.600 0.017 0.000 0.989 367 E CA 1.215 57.624 56.400 0.014 0.000 0.800 367 E CB -0.368 29.342 29.700 0.017 0.000 0.746 367 E HN 0.636 nan 8.360 nan 0.000 0.452 368 L N 0.543 121.774 121.223 0.012 0.000 2.093 368 L HA -0.133 4.208 4.340 0.002 0.000 0.208 368 L C 2.774 179.657 176.870 0.020 0.000 1.085 368 L CA 0.917 55.765 54.840 0.014 0.000 0.755 368 L CB -0.418 41.642 42.059 0.002 0.000 0.904 368 L HN 0.086 nan 8.230 nan 0.000 0.435 369 R N 0.729 121.237 120.500 0.013 0.000 2.080 369 R HA -0.219 4.122 4.340 0.002 0.000 0.236 369 R C 2.441 178.761 176.300 0.034 0.000 1.137 369 R CA 1.840 57.953 56.100 0.020 0.000 0.943 369 R CB -0.151 30.157 30.300 0.012 0.000 0.846 369 R HN 0.233 nan 8.270 nan 0.000 0.431 370 K N 0.720 121.136 120.400 0.027 0.000 2.026 370 K HA -0.155 4.166 4.320 0.002 0.000 0.208 370 K C 2.186 178.807 176.600 0.034 0.000 1.048 370 K CA 1.413 57.717 56.287 0.027 0.000 0.929 370 K CB -0.204 32.307 32.500 0.019 0.000 0.713 370 K HN 0.206 nan 8.250 nan 0.000 0.439 371 L N 0.968 122.214 121.223 0.037 0.000 2.079 371 L HA -0.187 4.155 4.340 0.002 0.000 0.210 371 L C 2.720 179.640 176.870 0.082 0.000 1.081 371 L CA 1.624 56.492 54.840 0.047 0.000 0.752 371 L CB -0.412 41.678 42.059 0.050 0.000 0.896 371 L HN 0.442 nan 8.230 nan 0.000 0.433 372 E N 0.526 120.786 120.200 0.099 0.000 2.072 372 E HA -0.224 4.127 4.350 0.002 0.000 0.191 372 E C 2.164 178.872 176.600 0.181 0.000 0.985 372 E CA 1.055 57.560 56.400 0.175 0.000 0.801 372 E CB -0.035 29.733 29.700 0.112 0.000 0.750 372 E HN 0.427 nan 8.360 nan 0.000 0.452 373 A N 0.932 123.811 122.820 0.099 0.000 2.131 373 A HA -0.066 4.255 4.320 0.002 0.000 0.220 373 A C -0.724 176.886 177.584 0.045 0.000 1.158 373 A CA 0.743 52.824 52.037 0.073 0.000 0.665 373 A CB -0.697 18.331 19.000 0.047 0.000 0.795 373 A HN 0.319 nan 8.150 nan 0.000 0.460 374 P HA 0.260 nan 4.420 nan 0.000 0.280 374 P C 0.772 178.008 177.300 -0.107 0.000 1.431 374 P CA 0.841 63.924 63.100 -0.028 0.000 1.058 374 P CB 0.537 32.225 31.700 -0.020 0.000 1.521 375 G N 0.800 109.501 108.800 -0.165 0.000 2.189 375 G HA2 -0.275 3.686 3.960 0.002 0.000 0.267 375 G HA3 -0.275 3.686 3.960 0.002 0.000 0.267 375 G C 0.445 175.018 174.900 -0.545 0.000 0.975 375 G CA 0.115 44.850 45.100 -0.608 0.000 0.644 375 G HN 0.339 nan 8.290 nan 0.000 0.537 376 D N 0.194 120.496 120.400 -0.163 0.000 2.767 376 D HA 0.203 4.844 4.640 0.002 0.000 0.231 376 D C 1.451 177.814 176.300 0.105 0.000 1.105 376 D CA -0.418 53.553 54.000 -0.049 0.000 1.024 376 D CB -0.844 39.952 40.800 -0.006 0.000 1.123 376 D HN 0.629 nan 8.370 nan 0.000 0.470 377 Y N -0.461 119.838 120.300 -0.002 0.000 2.421 377 Y HA -0.169 4.383 4.550 0.002 0.000 0.292 377 Y C 2.354 178.252 175.900 -0.003 0.000 1.136 377 Y CA 0.393 58.491 58.100 -0.003 0.000 1.255 377 Y CB 0.164 38.623 38.460 -0.002 0.000 0.991 377 Y HN 0.162 nan 8.280 nan 0.000 0.552 378 T N 0.191 114.823 114.554 0.130 0.000 2.701 378 T HA -0.181 4.170 4.350 0.002 0.000 0.263 378 T C 2.231 176.967 174.700 0.061 0.000 1.040 378 T CA 1.256 63.401 62.100 0.075 0.000 1.147 378 T CB -0.460 68.431 68.868 0.038 0.000 0.865 378 T HN 0.453 nan 8.240 nan 0.000 0.426 379 A N 1.477 124.329 122.820 0.054 0.000 1.969 379 A HA -0.056 4.266 4.320 0.002 0.000 0.218 379 A C 2.282 179.895 177.584 0.048 0.000 1.169 379 A CA 1.505 53.566 52.037 0.041 0.000 0.635 379 A CB -0.567 18.451 19.000 0.030 0.000 0.810 379 A HN 0.393 nan 8.150 nan 0.000 0.445 380 R N -0.790 119.755 120.500 0.076 0.000 2.082 380 R HA -0.159 4.183 4.340 0.002 0.000 0.234 380 R C 2.064 178.382 176.300 0.030 0.000 1.136 380 R CA 1.885 58.020 56.100 0.060 0.000 0.935 380 R CB -0.508 29.843 30.300 0.086 0.000 0.842 380 R HN 0.421 nan 8.270 nan 0.000 0.430 381 L N 0.797 122.040 121.223 0.032 0.000 2.079 381 L HA -0.122 4.220 4.340 0.002 0.000 0.210 381 L C 2.268 179.146 176.870 0.012 0.000 1.081 381 L CA 2.154 57.002 54.840 0.013 0.000 0.752 381 L CB -0.608 41.461 42.059 0.017 0.000 0.896 381 L HN 0.323 nan 8.230 nan 0.000 0.433 382 A N -0.769 122.062 122.820 0.020 0.000 1.855 382 A HA -0.138 4.183 4.320 0.002 0.000 0.215 382 A C 2.248 179.839 177.584 0.012 0.000 1.191 382 A CA 1.832 53.878 52.037 0.015 0.000 0.613 382 A CB -0.820 18.190 19.000 0.017 0.000 0.829 382 A HN 0.448 nan 8.150 nan 0.000 0.442 383 L N -0.649 120.583 121.223 0.014 0.000 2.093 383 L HA -0.143 4.198 4.340 0.002 0.000 0.208 383 L C 2.612 179.488 176.870 0.012 0.000 1.085 383 L CA 0.853 55.701 54.840 0.013 0.000 0.755 383 L CB -0.563 41.506 42.059 0.016 0.000 0.904 383 L HN 0.391 nan 8.230 nan 0.000 0.435 384 L N -0.468 120.759 121.223 0.006 0.000 1.989 384 L HA -0.232 4.109 4.340 0.002 0.000 0.211 384 L C 2.777 179.647 176.870 -0.001 0.000 1.071 384 L CA 1.312 56.150 54.840 -0.004 0.000 0.749 384 L CB -0.456 41.594 42.059 -0.015 0.000 0.890 384 L HN 0.286 nan 8.230 nan 0.000 0.431 385 E N -0.253 119.947 120.200 0.001 0.000 2.106 385 E HA -0.184 4.168 4.350 0.002 0.000 0.192 385 E C 2.062 178.671 176.600 0.014 0.000 0.984 385 E CA 0.811 57.214 56.400 0.005 0.000 0.806 385 E CB -0.093 29.610 29.700 0.004 0.000 0.750 385 E HN 0.418 nan 8.360 nan 0.000 0.458 386 E N 0.581 120.789 120.200 0.013 0.000 2.347 386 E HA -0.115 4.236 4.350 0.002 0.000 0.196 386 E C 1.909 178.525 176.600 0.027 0.000 1.008 386 E CA 0.370 56.778 56.400 0.014 0.000 0.852 386 E CB 0.072 29.775 29.700 0.004 0.000 0.783 386 E HN 0.196 nan 8.360 nan 0.000 0.505 387 Q N 0.800 120.620 119.800 0.034 0.000 2.084 387 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 387 Q C 1.864 177.922 176.000 0.096 0.000 0.978 387 Q CA 1.067 56.909 55.803 0.065 0.000 0.844 387 Q CB -0.240 28.525 28.738 0.045 0.000 0.898 387 Q HN 0.308 nan 8.270 nan 0.000 0.426 388 K N 0.467 120.907 120.400 0.066 0.000 2.286 388 K HA -0.090 4.231 4.320 0.002 0.000 0.203 388 K C 1.608 178.309 176.600 0.168 0.000 1.045 388 K CA 1.400 57.746 56.287 0.098 0.000 0.935 388 K CB -0.050 32.483 32.500 0.054 0.000 0.737 388 K HN 0.174 nan 8.250 nan 0.000 0.460 389 S N -0.077 115.690 115.700 0.113 0.000 2.568 389 S HA 0.221 4.692 4.470 0.002 0.000 0.232 389 S C 0.491 175.127 174.600 0.061 0.000 0.975 389 S CA -0.574 57.681 58.200 0.092 0.000 0.949 389 S CB -0.004 63.222 63.200 0.043 0.000 0.829 389 S HN 0.034 nan 8.310 nan 0.000 0.479 390 L N 2.509 123.786 121.223 0.090 0.000 2.439 390 L HA 0.370 4.711 4.340 0.002 0.000 0.261 390 L C -2.025 174.888 176.870 0.072 0.000 1.153 390 L CA -2.350 52.443 54.840 -0.079 0.000 0.808 390 L CB 0.476 42.381 42.059 -0.256 0.000 1.126 390 L HN -0.024 nan 8.230 nan 0.000 0.460 391 P HA -0.038 nan 4.420 nan 0.000 0.226 391 P C 0.551 178.106 177.300 0.426 0.000 1.783 391 P CA -0.125 63.012 63.100 0.061 0.000 0.980 391 P CB -0.417 31.270 31.700 -0.021 0.000 1.967 392 W N 2.551 124.126 121.300 0.458 0.000 2.436 392 W HA -0.176 4.485 4.660 0.002 0.000 0.284 392 W C 0.827 177.526 176.519 0.300 0.000 1.225 392 W CA 0.609 58.193 57.345 0.399 0.000 1.271 392 W CB -1.428 28.186 29.460 0.257 0.000 1.114 392 W HN 0.118 nan 8.180 nan 0.000 0.559 393 Q N 2.264 121.580 119.800 -0.806 0.000 2.152 393 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 393 Q C 2.385 178.364 176.000 -0.035 0.000 0.985 393 Q CA 2.684 58.009 55.803 -0.796 0.000 0.863 393 Q CB -1.607 26.563 28.738 -0.947 0.000 0.904 393 Q HN 0.294 nan 8.270 nan 0.000 0.422 394 A N 0.527 123.393 122.820 0.077 0.000 2.066 394 A HA -0.018 4.304 4.320 0.002 0.000 0.218 394 A C 2.245 180.069 177.584 0.401 0.000 1.157 394 A CA 1.126 53.294 52.037 0.219 0.000 0.670 394 A CB -0.442 18.686 19.000 0.213 0.000 0.804 394 A HN 0.239 nan 8.150 nan 0.000 0.453 395 V N -1.353 118.825 119.914 0.440 0.000 2.407 395 V HA -0.212 3.909 4.120 0.002 0.000 0.245 395 V C 2.178 178.593 176.094 0.535 0.000 1.041 395 V CA 1.411 64.041 62.300 0.551 0.000 1.040 395 V CB -0.949 31.091 31.823 0.361 0.000 0.671 395 V HN 0.883 nan 8.190 nan 0.000 0.455 396 W N 1.481 122.969 121.300 0.314 0.000 2.355 396 W HA -0.189 4.472 4.660 0.002 0.000 0.309 396 W C 2.214 178.888 176.519 0.259 0.000 1.206 396 W CA 1.899 59.429 57.345 0.308 0.000 1.284 396 W CB -0.038 29.622 29.460 0.333 0.000 1.145 396 W HN 0.334 nan 8.180 nan 0.000 0.502 397 E N 0.366 120.640 120.200 0.123 0.000 2.085 397 E HA -0.325 4.026 4.350 0.002 0.000 0.194 397 E C 2.009 178.534 176.600 -0.125 0.000 0.994 397 E CA 1.964 58.306 56.400 -0.096 0.000 0.801 397 E CB -0.525 29.211 29.700 0.060 0.000 0.743 397 E HN 0.244 nan 8.360 nan 0.000 0.453 398 M N -0.073 119.515 119.600 -0.019 0.000 2.229 398 M HA -0.156 4.325 4.480 0.002 0.000 0.264 398 M C 1.932 178.108 176.300 -0.206 0.000 1.063 398 M CA 1.309 56.484 55.300 -0.208 0.000 1.114 398 M CB -0.287 31.995 32.600 -0.529 0.000 1.387 398 M HN 0.100 nan 8.290 nan 0.000 0.420 399 Y N -0.035 120.142 120.300 -0.204 0.000 2.114 399 Y HA -0.279 4.272 4.550 0.002 0.000 0.284 399 Y C 2.372 178.126 175.900 -0.242 0.000 1.143 399 Y CA 2.005 60.010 58.100 -0.159 0.000 1.135 399 Y CB -0.918 37.491 38.460 -0.085 0.000 0.980 399 Y HN 0.368 nan 8.280 nan 0.000 0.499 400 C N 0.446 119.470 119.300 -0.460 0.000 2.393 400 C HA -0.296 4.165 4.460 0.002 0.000 0.276 400 C C 2.784 177.598 174.990 -0.293 0.000 1.215 400 C CA 1.828 60.556 59.018 -0.483 0.000 1.743 400 C CB -1.416 25.995 27.740 -0.549 0.000 2.044 400 C HN 0.724 nan 8.230 nan 0.000 0.464 401 Q N 0.510 120.154 119.800 -0.260 0.000 2.030 401 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 401 Q C 2.303 178.155 176.000 -0.247 0.000 0.986 401 Q CA 1.651 57.326 55.803 -0.214 0.000 0.843 401 Q CB -0.255 28.363 28.738 -0.200 0.000 0.904 401 Q HN 0.608 nan 8.270 nan 0.000 0.420 402 R N -0.793 119.518 120.500 -0.314 0.000 2.241 402 R HA -0.085 4.257 4.340 0.002 0.000 0.224 402 R C 1.107 177.106 176.300 -0.503 0.000 1.101 402 R CA 0.833 56.704 56.100 -0.382 0.000 0.995 402 R CB -0.033 30.024 30.300 -0.405 0.000 0.870 402 R HN 0.419 nan 8.270 nan 0.000 0.463 403 H N 0.582 119.427 119.070 -0.375 0.000 2.487 403 H HA 0.065 4.622 4.556 0.002 0.000 0.290 403 H C -0.424 174.757 175.328 -0.244 0.000 1.081 403 H CA -0.111 55.729 56.048 -0.346 0.000 1.116 403 H CB 0.250 29.725 29.762 -0.478 0.000 1.560 403 H HN 0.150 nan 8.280 nan 0.000 0.548 404 D N 1.711 122.027 120.400 -0.139 0.000 2.704 404 D HA -0.145 4.496 4.640 0.002 0.000 0.232 404 D C -0.310 175.945 176.300 -0.074 0.000 1.183 404 D CA 0.883 54.824 54.000 -0.100 0.000 0.647 404 D CB -1.051 39.696 40.800 -0.087 0.000 1.013 404 D HN 0.314 nan 8.370 nan 0.000 0.415 405 T N 0.237 114.736 114.554 -0.091 0.000 2.907 405 T HA 0.496 4.847 4.350 0.002 0.000 0.292 405 T C -2.469 172.199 174.700 -0.053 0.000 1.043 405 T CA -1.348 60.708 62.100 -0.074 0.000 1.003 405 T CB 2.772 71.564 68.868 -0.126 0.000 1.084 405 T HN -0.183 nan 8.240 nan 0.000 0.483 406 P HA 0.303 nan 4.420 nan 0.000 0.271 406 P C 0.139 177.484 177.300 0.075 0.000 1.216 406 P CA -0.249 62.902 63.100 0.085 0.000 0.771 406 P CB 0.582 32.412 31.700 0.216 0.000 0.864 407 A N 3.143 125.990 122.820 0.044 0.000 1.970 407 A HA 0.270 4.591 4.320 0.002 0.000 0.216 407 A C 1.236 178.938 177.584 0.196 0.000 1.170 407 A CA 1.825 53.876 52.037 0.024 0.000 0.645 407 A CB -0.816 18.184 19.000 -0.001 0.000 0.816 407 A HN 0.616 nan 8.150 nan 0.000 0.447 408 G N -1.943 106.985 108.800 0.213 0.000 3.247 408 G HA2 0.375 4.336 3.960 0.002 0.000 0.226 408 G HA3 0.375 4.336 3.960 0.002 0.000 0.226 408 G C 0.922 175.982 174.900 0.267 0.000 1.220 408 G CA 0.700 45.955 45.100 0.258 0.000 0.875 408 G HN 0.556 nan 8.290 nan 0.000 0.606 409 S N -0.571 115.174 115.700 0.075 0.000 2.493 409 S HA -0.127 4.344 4.470 0.002 0.000 0.243 409 S C 1.545 175.937 174.600 -0.347 0.000 0.991 409 S CA 2.019 60.087 58.200 -0.219 0.000 0.957 409 S CB -0.379 62.730 63.200 -0.150 0.000 0.756 409 S HN 0.607 nan 8.310 nan 0.000 0.521 410 E N 1.652 121.788 120.200 -0.107 0.000 2.265 410 E HA -0.110 4.241 4.350 0.002 0.000 0.196 410 E C 1.779 178.363 176.600 -0.027 0.000 0.996 410 E CA 1.214 57.579 56.400 -0.059 0.000 0.832 410 E CB -0.613 29.104 29.700 0.028 0.000 0.756 410 E HN 0.972 nan 8.360 nan 0.000 0.491 411 W N 0.701 122.036 121.300 0.059 0.000 2.392 411 W HA -0.099 4.562 4.660 0.002 0.000 0.279 411 W C 1.314 177.873 176.519 0.066 0.000 1.225 411 W CA 0.082 57.463 57.345 0.061 0.000 1.233 411 W CB -0.694 28.809 29.460 0.072 0.000 1.122 411 W HN 0.120 nan 8.180 nan 0.000 0.561 412 L N 2.269 123.064 121.223 -0.713 0.000 2.187 412 L HA -0.202 4.139 4.340 0.002 0.000 0.213 412 L C 2.438 179.231 176.870 -0.129 0.000 1.100 412 L CA 1.986 56.460 54.840 -0.611 0.000 0.765 412 L CB -0.758 40.850 42.059 -0.752 0.000 0.904 412 L HN -0.188 nan 8.230 nan 0.000 0.437 413 E N -1.010 119.150 120.200 -0.067 0.000 2.106 413 E HA -0.125 4.226 4.350 0.002 0.000 0.192 413 E C 2.374 179.027 176.600 0.089 0.000 0.984 413 E CA 1.173 57.581 56.400 0.014 0.000 0.806 413 E CB -0.525 29.181 29.700 0.011 0.000 0.750 413 E HN 0.417 nan 8.360 nan 0.000 0.458 414 S N 0.257 116.040 115.700 0.138 0.000 2.368 414 S HA -0.104 4.367 4.470 0.002 0.000 0.225 414 S C 2.137 176.872 174.600 0.225 0.000 1.030 414 S CA 0.965 59.271 58.200 0.177 0.000 0.999 414 S CB -0.125 63.184 63.200 0.183 0.000 0.844 414 S HN 0.058 nan 8.310 nan 0.000 0.459 415 V N 1.871 121.945 119.914 0.266 0.000 2.287 415 V HA -0.205 3.916 4.120 0.002 0.000 0.248 415 V C 2.427 178.687 176.094 0.276 0.000 1.053 415 V CA 1.780 64.263 62.300 0.305 0.000 1.027 415 V CB -0.612 31.433 31.823 0.371 0.000 0.646 415 V HN 0.397 nan 8.190 nan 0.000 0.447 416 R N -0.022 120.588 120.500 0.184 0.000 2.091 416 R HA -0.178 4.163 4.340 0.002 0.000 0.238 416 R C 2.390 178.774 176.300 0.140 0.000 1.136 416 R CA 1.584 57.767 56.100 0.138 0.000 0.959 416 R CB -0.592 29.753 30.300 0.075 0.000 0.856 416 R HN 0.566 nan 8.270 nan 0.000 0.437 417 A N 0.227 123.138 122.820 0.153 0.000 1.873 417 A HA -0.197 4.124 4.320 0.002 0.000 0.215 417 A C 1.975 179.662 177.584 0.172 0.000 1.186 417 A CA 1.048 53.168 52.037 0.139 0.000 0.616 417 A CB -0.724 18.353 19.000 0.129 0.000 0.823 417 A HN 0.432 nan 8.150 nan 0.000 0.442 418 Y N 0.701 121.060 120.300 0.098 0.000 2.274 418 Y HA -0.200 4.351 4.550 0.002 0.000 0.290 418 Y C 2.281 178.243 175.900 0.103 0.000 1.145 418 Y CA 2.104 60.266 58.100 0.103 0.000 1.203 418 Y CB -0.244 38.292 38.460 0.127 0.000 0.984 418 Y HN 0.553 nan 8.280 nan 0.000 0.533 419 E N 0.083 120.382 120.200 0.164 0.000 2.031 419 E HA -0.239 4.112 4.350 0.002 0.000 0.193 419 E C 2.373 178.966 176.600 -0.012 0.000 0.994 419 E CA 1.425 57.877 56.400 0.087 0.000 0.800 419 E CB -0.210 29.597 29.700 0.179 0.000 0.752 419 E HN 0.295 nan 8.360 nan 0.000 0.447 420 K N 0.550 120.960 120.400 0.017 0.000 2.009 420 K HA -0.208 4.114 4.320 0.002 0.000 0.210 420 K C 2.163 178.739 176.600 -0.039 0.000 1.049 420 K CA 1.736 58.023 56.287 -0.002 0.000 0.929 420 K CB -0.201 32.312 32.500 0.021 0.000 0.714 420 K HN 0.247 nan 8.250 nan 0.000 0.440 421 E N 0.091 120.259 120.200 -0.053 0.000 2.427 421 E HA -0.097 4.254 4.350 0.002 0.000 0.196 421 E C 1.569 178.080 176.600 -0.149 0.000 1.028 421 E CA 0.753 57.109 56.400 -0.073 0.000 0.864 421 E CB 0.298 29.980 29.700 -0.030 0.000 0.813 421 E HN 0.414 nan 8.360 nan 0.000 0.514 422 I N -0.625 119.785 120.570 -0.267 0.000 4.317 422 I HA -0.018 4.153 4.170 0.002 0.000 0.289 422 I C 2.027 177.998 176.117 -0.243 0.000 1.164 422 I CA -0.047 61.059 61.300 -0.323 0.000 1.312 422 I CB 0.238 37.866 38.000 -0.620 0.000 1.569 422 I HN -0.038 nan 8.210 nan 0.000 0.450 423 L N 1.029 122.096 121.223 -0.261 0.000 2.141 423 L HA -0.129 4.213 4.340 0.002 0.000 0.209 423 L C 2.622 179.466 176.870 -0.043 0.000 1.094 423 L CA 1.676 56.469 54.840 -0.080 0.000 0.763 423 L CB -0.774 41.312 42.059 0.044 0.000 0.908 423 L HN 0.325 nan 8.230 nan 0.000 0.437 424 S N 0.234 115.900 115.700 -0.056 0.000 2.440 424 S HA -0.181 4.290 4.470 0.002 0.000 0.238 424 S C 1.904 176.480 174.600 -0.039 0.000 1.010 424 S CA 0.821 58.996 58.200 -0.042 0.000 0.972 424 S CB -0.396 62.782 63.200 -0.036 0.000 0.774 424 S HN 0.464 nan 8.310 nan 0.000 0.501 425 R N 0.709 121.183 120.500 -0.045 0.000 2.310 425 R HA 0.265 4.606 4.340 0.002 0.000 0.202 425 R C 0.866 177.153 176.300 -0.021 0.000 0.933 425 R CA 0.019 56.099 56.100 -0.034 0.000 1.054 425 R CB 0.097 30.375 30.300 -0.038 0.000 0.985 425 R HN 0.432 nan 8.270 nan 0.000 0.489 426 R N 0.000 120.492 120.500 -0.014 0.000 2.786 426 R HA 0.000 4.341 4.340 0.002 0.000 0.208 426 R CA 0.000 56.102 56.100 0.004 0.000 0.921 426 R CB 0.000 30.316 30.300 0.027 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535