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 1wvg_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIDKNFWQGK RVFVTGHTGF KGSWLSLWLT EMGAIVKGYA LDAPTVPSLF DATA SEQUENCE EIVRLNDLME SHIGDIRDFE KLRSSIAEFK PEIVFHMAAQ PLVRLSYEQP DATA SEQUENCE IKTYSTNVMG TVHLLETVKQ VGNIKAVVNI TSDKCYDNRE WVWGYRENEP DATA SEQUENCE MGGYDPYSNS KGCAELVASA FRNSFFNPAN YEQHGVGLAS VRAGNVIGGG DATA SEQUENCE DWAKDRLIPD ILRSFENNQQ VIIRNPYSIR PWQHVLEPLS GYIVVAQRLY DATA SEQUENCE TEGAKFSEGW NFGPRDEDAK TVEFIVDKMV TLWGDDASWL LDXXXXPHEA DATA SEQUENCE HYLKLDCSKA NMQLGWHPRW GLTETLSRIV KWHKAWIRGE DMLICSKREI DATA SEQUENCE SDYMSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.623 174.600 0.039 0.000 1.055 3 S CA 0.000 58.224 58.200 0.040 0.000 1.107 3 S CB 0.000 63.221 63.200 0.034 0.000 0.593 4 I N 1.986 122.598 120.570 0.068 0.000 2.575 4 I HA 0.336 4.504 4.170 -0.002 0.000 0.285 4 I C -0.175 176.029 176.117 0.145 0.000 1.085 4 I CA 0.086 61.439 61.300 0.088 0.000 1.403 4 I CB 0.609 38.632 38.000 0.038 0.000 1.409 4 I HN 0.660 nan 8.210 nan 0.000 0.557 5 D N 6.195 126.728 120.400 0.221 0.000 2.462 5 D HA 0.160 4.799 4.640 -0.002 0.000 0.249 5 D C 0.818 177.360 176.300 0.403 0.000 1.117 5 D CA -0.387 53.745 54.000 0.220 0.000 0.900 5 D CB 0.796 41.649 40.800 0.089 0.000 1.039 5 D HN 0.374 nan 8.370 nan 0.000 0.516 6 K N 1.830 122.433 120.400 0.338 0.000 2.127 6 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 6 K C 1.011 177.779 176.600 0.281 0.000 1.047 6 K CA 1.362 57.851 56.287 0.337 0.000 0.927 6 K CB 0.061 32.694 32.500 0.222 0.000 0.716 6 K HN 0.390 nan 8.250 nan 0.000 0.450 7 N N 0.255 119.066 118.700 0.185 0.000 2.354 7 N HA -0.097 4.641 4.740 -0.002 0.000 0.179 7 N C 1.541 177.064 175.510 0.022 0.000 1.021 7 N CA 0.539 53.645 53.050 0.094 0.000 0.887 7 N CB -0.177 38.348 38.487 0.063 0.000 0.974 7 N HN 0.135 nan 8.380 nan 0.000 0.437 8 F N 0.006 119.867 119.950 -0.148 0.000 2.186 8 F HA -0.077 4.448 4.527 -0.002 0.000 0.299 8 F C 1.283 176.775 175.800 -0.514 0.000 1.090 8 F CA 1.166 58.922 58.000 -0.407 0.000 1.307 8 F CB -0.199 38.441 39.000 -0.599 0.000 1.019 8 F HN 0.050 nan 8.300 nan 0.000 0.489 9 W N 0.752 122.050 121.300 -0.003 0.000 2.388 9 W HA -0.054 4.605 4.660 -0.002 0.000 0.294 9 W C 1.106 177.555 176.519 -0.118 0.000 1.212 9 W CA 0.229 57.539 57.345 -0.058 0.000 1.271 9 W CB -0.749 28.770 29.460 0.099 0.000 1.126 9 W HN -0.208 nan 8.180 nan 0.000 0.535 10 Q N 0.808 120.663 119.800 0.092 0.000 2.436 10 Q HA 0.018 4.357 4.340 -0.002 0.000 0.326 10 Q C 1.333 177.314 176.000 -0.032 0.000 1.079 10 Q CA 1.799 57.628 55.803 0.045 0.000 1.049 10 Q CB 0.239 28.988 28.738 0.018 0.000 1.047 10 Q HN 0.558 nan 8.270 nan 0.000 0.386 11 G N 3.288 112.097 108.800 0.015 0.000 2.245 11 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.264 11 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.264 11 G C 0.142 175.021 174.900 -0.035 0.000 0.985 11 G CA 0.283 45.375 45.100 -0.013 0.000 0.625 11 G HN 0.479 nan 8.290 nan 0.000 0.536 12 K N 1.118 121.483 120.400 -0.058 0.000 2.484 12 K HA 0.159 4.478 4.320 -0.002 0.000 0.280 12 K C 0.807 177.456 176.600 0.081 0.000 1.013 12 K CA 0.071 56.321 56.287 -0.062 0.000 1.029 12 K CB 0.367 32.792 32.500 -0.126 0.000 0.902 12 K HN 0.439 nan 8.250 nan 0.000 0.481 13 R N 1.984 122.497 120.500 0.021 0.000 2.220 13 R HA 0.203 4.541 4.340 -0.002 0.000 0.340 13 R C -0.427 176.030 176.300 0.262 0.000 1.076 13 R CA -0.378 55.708 56.100 -0.023 0.000 0.920 13 R CB 0.475 30.479 30.300 -0.493 0.000 1.062 13 R HN 0.183 nan 8.270 nan 0.000 0.469 14 V N 4.997 125.231 119.914 0.534 0.000 2.409 14 V HA 0.302 4.421 4.120 -0.002 0.000 0.291 14 V C -0.532 175.945 176.094 0.638 0.000 1.020 14 V CA -0.816 61.829 62.300 0.575 0.000 0.848 14 V CB 1.307 33.457 31.823 0.546 0.000 0.990 14 V HN 0.537 nan 8.190 nan 0.000 0.430 15 F N 5.277 125.481 119.950 0.423 0.000 2.415 15 F HA 0.709 5.235 4.527 -0.002 0.000 0.348 15 F C -0.290 175.650 175.800 0.233 0.000 1.119 15 F CA -0.364 57.783 58.000 0.244 0.000 1.069 15 F CB 1.381 40.521 39.000 0.234 0.000 1.124 15 F HN 0.279 nan 8.300 nan 0.000 0.472 16 V N 4.999 124.867 119.914 -0.077 0.000 2.407 16 V HA 0.307 4.426 4.120 -0.002 0.000 0.291 16 V C -0.070 176.014 176.094 -0.015 0.000 1.018 16 V CA -0.748 61.613 62.300 0.102 0.000 0.842 16 V CB 1.673 33.572 31.823 0.126 0.000 0.996 16 V HN 0.848 nan 8.190 nan 0.000 0.426 17 T N 0.873 115.551 114.554 0.206 0.000 2.913 17 T HA 0.556 4.905 4.350 -0.002 0.000 0.287 17 T C 1.029 175.868 174.700 0.231 0.000 1.008 17 T CA 0.410 62.670 62.100 0.267 0.000 1.067 17 T CB 1.394 70.519 68.868 0.427 0.000 0.996 17 T HN 2.014 nan 8.240 nan 0.000 0.513 18 G N 2.464 111.409 108.800 0.242 0.000 2.273 18 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.280 18 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.280 18 G C 0.617 175.552 174.900 0.058 0.000 1.047 18 G CA 0.653 45.816 45.100 0.106 0.000 0.869 18 G HN 1.297 nan 8.290 nan 0.000 0.502 19 H N -0.983 118.056 119.070 -0.051 0.000 2.529 19 H HA -0.029 4.526 4.556 -0.002 0.000 0.277 19 H C 2.083 177.335 175.328 -0.127 0.000 0.999 19 H CA 1.674 57.691 56.048 -0.051 0.000 1.256 19 H CB -0.869 28.869 29.762 -0.041 0.000 1.402 19 H HN 0.624 nan 8.280 nan 0.000 0.566 20 T N -2.198 111.790 114.554 -0.943 0.000 3.085 20 T HA 0.187 4.535 4.350 -0.002 0.000 0.263 20 T C 1.312 175.829 174.700 -0.306 0.000 1.127 20 T CA 0.189 61.726 62.100 -0.938 0.000 1.103 20 T CB -0.369 67.873 68.868 -1.045 0.000 0.921 20 T HN 0.424 nan 8.240 nan 0.000 0.510 21 G N -0.014 108.706 108.800 -0.132 0.000 2.535 21 G HA2 0.431 4.390 3.960 -0.002 0.000 0.282 21 G HA3 0.431 4.390 3.960 -0.002 0.000 0.282 21 G C 0.232 175.226 174.900 0.157 0.000 1.350 21 G CA -0.570 44.552 45.100 0.037 0.000 1.039 21 G HN 0.106 nan 8.290 nan 0.000 0.509 22 F N 0.420 120.406 119.950 0.060 0.000 2.051 22 F HA -0.020 4.505 4.527 -0.002 0.000 0.296 22 F C 2.668 178.594 175.800 0.209 0.000 1.122 22 F CA 1.983 60.053 58.000 0.116 0.000 1.201 22 F CB -0.101 38.938 39.000 0.065 0.000 0.978 22 F HN 0.286 nan 8.300 nan 0.000 0.472 23 K N 0.210 120.590 120.400 -0.033 0.000 2.057 23 K HA -0.100 4.218 4.320 -0.002 0.000 0.207 23 K C 2.377 178.979 176.600 0.003 0.000 1.049 23 K CA 1.280 57.495 56.287 -0.119 0.000 0.931 23 K CB -1.239 31.265 32.500 0.007 0.000 0.714 23 K HN 0.483 nan 8.250 nan 0.000 0.440 24 G N 1.205 110.037 108.800 0.052 0.000 2.446 24 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 24 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 24 G C 1.686 176.646 174.900 0.101 0.000 1.168 24 G CA 1.076 46.220 45.100 0.073 0.000 0.771 24 G HN 0.211 nan 8.290 nan 0.000 0.551 25 S N -0.101 115.658 115.700 0.099 0.000 2.368 25 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 25 S C 1.955 176.558 174.600 0.005 0.000 1.030 25 S CA 1.229 59.484 58.200 0.091 0.000 0.999 25 S CB -0.363 62.859 63.200 0.038 0.000 0.844 25 S HN 0.638 nan 8.310 nan 0.000 0.459 26 W N 1.156 122.399 121.300 -0.095 0.000 2.388 26 W HA 0.013 4.671 4.660 -0.002 0.000 0.294 26 W C 2.117 178.610 176.519 -0.044 0.000 1.212 26 W CA 0.137 57.405 57.345 -0.128 0.000 1.271 26 W CB -0.486 28.798 29.460 -0.294 0.000 1.126 26 W HN 0.241 nan 8.180 nan 0.000 0.535 27 L N 0.165 121.482 121.223 0.158 0.000 2.005 27 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 27 L C 2.348 179.236 176.870 0.029 0.000 1.072 27 L CA 2.207 57.067 54.840 0.035 0.000 0.744 27 L CB -1.234 40.741 42.059 -0.139 0.000 0.895 27 L HN -0.228 nan 8.230 nan 0.000 0.433 28 S N -0.283 115.452 115.700 0.057 0.000 2.370 28 S HA -0.200 4.268 4.470 -0.002 0.000 0.226 28 S C 1.832 176.481 174.600 0.081 0.000 1.033 28 S CA 1.582 59.828 58.200 0.076 0.000 1.011 28 S CB -0.690 62.604 63.200 0.156 0.000 0.852 28 S HN 0.429 nan 8.310 nan 0.000 0.457 29 L N 1.339 122.611 121.223 0.080 0.000 1.989 29 L HA -0.083 4.256 4.340 -0.002 0.000 0.211 29 L C 2.075 179.027 176.870 0.136 0.000 1.071 29 L CA 1.769 56.646 54.840 0.062 0.000 0.749 29 L CB -0.930 41.126 42.059 -0.004 0.000 0.890 29 L HN 0.432 nan 8.230 nan 0.000 0.431 30 W N 0.169 121.451 121.300 -0.030 0.000 2.315 30 W HA -0.271 4.388 4.660 -0.002 0.000 0.323 30 W C 2.528 178.970 176.519 -0.128 0.000 1.233 30 W CA 2.124 59.426 57.345 -0.072 0.000 1.267 30 W CB -0.934 28.439 29.460 -0.145 0.000 1.160 30 W HN 0.198 nan 8.180 nan 0.000 0.474 31 L N 0.210 121.485 121.223 0.086 0.000 1.989 31 L HA -0.302 4.037 4.340 -0.002 0.000 0.211 31 L C 2.680 179.576 176.870 0.044 0.000 1.071 31 L CA 2.567 57.339 54.840 -0.113 0.000 0.749 31 L CB -1.469 40.477 42.059 -0.189 0.000 0.890 31 L HN 0.095 nan 8.230 nan 0.000 0.431 32 T N -3.487 111.116 114.554 0.082 0.000 2.788 32 T HA -0.264 4.084 4.350 -0.002 0.000 0.268 32 T C 1.638 176.401 174.700 0.105 0.000 1.044 32 T CA 1.352 63.509 62.100 0.096 0.000 1.139 32 T CB -0.357 68.558 68.868 0.079 0.000 0.867 32 T HN 0.375 nan 8.240 nan 0.000 0.454 33 E N 0.628 120.898 120.200 0.116 0.000 2.267 33 E HA -0.074 4.274 4.350 -0.002 0.000 0.197 33 E C 1.853 178.542 176.600 0.149 0.000 0.998 33 E CA 0.826 57.300 56.400 0.123 0.000 0.830 33 E CB -0.247 29.529 29.700 0.126 0.000 0.751 33 E HN 0.588 nan 8.360 nan 0.000 0.491 34 M N -1.163 118.537 119.600 0.166 0.000 2.561 34 M HA 0.132 4.611 4.480 -0.002 0.000 0.238 34 M C 1.120 177.538 176.300 0.196 0.000 1.131 34 M CA 0.732 56.146 55.300 0.190 0.000 1.046 34 M CB 1.073 33.781 32.600 0.179 0.000 1.532 34 M HN 0.332 nan 8.290 nan 0.000 0.497 35 G N 0.407 109.301 108.800 0.156 0.000 2.179 35 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.220 35 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.220 35 G C 0.221 175.211 174.900 0.149 0.000 0.990 35 G CA -0.059 45.122 45.100 0.136 0.000 0.646 35 G HN 0.642 nan 8.290 nan 0.000 0.517 36 A N -0.000 122.938 122.820 0.197 0.000 2.386 36 A HA 0.671 4.990 4.320 -0.002 0.000 0.248 36 A C 0.478 178.179 177.584 0.195 0.000 1.082 36 A CA 0.225 52.399 52.037 0.229 0.000 0.789 36 A CB 0.233 19.424 19.000 0.319 0.000 1.025 36 A HN 0.828 nan 8.150 nan 0.000 0.490 37 I N 2.437 123.139 120.570 0.221 0.000 2.307 37 I HA 0.227 4.396 4.170 -0.002 0.000 0.287 37 I C -0.676 175.685 176.117 0.407 0.000 1.054 37 I CA -0.322 61.137 61.300 0.265 0.000 1.218 37 I CB 0.904 39.046 38.000 0.237 0.000 1.398 37 I HN 0.241 nan 8.210 nan 0.000 0.475 38 V N 6.222 126.298 119.914 0.271 0.000 2.472 38 V HA 0.375 4.493 4.120 -0.002 0.000 0.290 38 V C 0.052 176.106 176.094 -0.065 0.000 1.037 38 V CA -0.741 61.664 62.300 0.175 0.000 0.908 38 V CB 1.705 33.593 31.823 0.108 0.000 0.985 38 V HN 0.626 nan 8.190 nan 0.000 0.454 39 K N 2.981 123.159 120.400 -0.371 0.000 2.413 39 K HA 0.686 5.004 4.320 -0.002 0.000 0.257 39 K C -0.061 176.056 176.600 -0.805 0.000 0.946 39 K CA -0.356 55.485 56.287 -0.744 0.000 0.823 39 K CB 1.629 33.249 32.500 -1.467 0.000 1.109 39 K HN 0.896 nan 8.250 nan 0.000 0.427 40 G N 2.443 110.714 108.800 -0.882 0.000 2.434 40 G HA2 0.383 4.342 3.960 -0.002 0.000 0.330 40 G HA3 0.383 4.342 3.960 -0.002 0.000 0.330 40 G C -1.937 172.382 174.900 -0.968 0.000 1.155 40 G CA -0.539 43.718 45.100 -1.405 0.000 0.917 40 G HN 0.648 nan 8.290 nan 0.000 0.493 41 Y N 0.451 120.421 120.300 -0.551 0.000 2.307 41 Y HA 0.568 5.117 4.550 -0.002 0.000 0.323 41 Y C -0.303 175.711 175.900 0.190 0.000 1.100 41 Y CA -0.322 57.741 58.100 -0.061 0.000 1.140 41 Y CB 1.092 39.499 38.460 -0.088 0.000 1.159 41 Y HN 0.972 nan 8.280 nan 0.000 0.436 42 A N 4.733 127.671 122.820 0.198 0.000 2.506 42 A HA 0.700 5.019 4.320 -0.002 0.000 0.305 42 A C -2.012 175.517 177.584 -0.092 0.000 1.166 42 A CA -0.929 51.158 52.037 0.083 0.000 0.638 42 A CB 0.919 19.883 19.000 -0.061 0.000 1.336 42 A HN 0.683 nan 8.150 nan 0.000 0.493 43 L N 0.304 121.472 121.223 -0.092 0.000 2.569 43 L HA 0.362 4.701 4.340 -0.002 0.000 0.247 43 L C 0.169 176.937 176.870 -0.169 0.000 1.135 43 L CA -0.886 53.889 54.840 -0.109 0.000 0.812 43 L CB 0.343 42.370 42.059 -0.052 0.000 1.431 43 L HN 0.659 nan 8.230 nan 0.000 0.499 44 D N 0.486 120.803 120.400 -0.138 0.000 2.382 44 D HA 0.153 4.792 4.640 -0.002 0.000 0.240 44 D C -0.045 176.160 176.300 -0.158 0.000 1.146 44 D CA 0.039 53.948 54.000 -0.152 0.000 0.897 44 D CB 1.175 41.919 40.800 -0.094 0.000 1.197 44 D HN 0.599 nan 8.370 nan 0.000 0.432 45 A N 3.641 126.352 122.820 -0.181 0.000 2.615 45 A HA -0.040 4.278 4.320 -0.002 0.000 0.240 45 A C -1.083 176.460 177.584 -0.069 0.000 1.003 45 A CA -0.600 51.357 52.037 -0.133 0.000 0.778 45 A CB -0.056 18.914 19.000 -0.049 0.000 0.907 45 A HN 0.416 nan 8.150 nan 0.000 0.507 46 P HA -0.060 nan 4.420 nan 0.000 0.219 46 P C 0.674 177.975 177.300 0.002 0.000 1.146 46 P CA 2.075 65.164 63.100 -0.019 0.000 0.808 46 P CB -0.194 31.507 31.700 0.001 0.000 0.779 47 T N -4.343 110.220 114.554 0.015 0.000 2.754 47 T HA 0.593 4.942 4.350 -0.002 0.000 0.296 47 T C -1.230 173.444 174.700 -0.043 0.000 1.205 47 T CA -0.806 61.302 62.100 0.013 0.000 1.009 47 T CB 1.931 70.852 68.868 0.089 0.000 1.368 47 T HN -0.234 nan 8.240 nan 0.000 0.509 48 V N 1.987 121.842 119.914 -0.098 0.000 2.567 48 V HA 0.550 4.669 4.120 -0.002 0.000 0.298 48 V C -2.284 173.617 176.094 -0.321 0.000 1.047 48 V CA -1.380 60.802 62.300 -0.197 0.000 0.880 48 V CB 1.190 32.941 31.823 -0.119 0.000 1.009 48 V HN 1.006 nan 8.190 nan 0.000 0.429 49 P HA 0.512 nan 4.420 nan 0.000 0.282 49 P C -0.493 176.396 177.300 -0.684 0.000 1.286 49 P CA -0.274 62.365 63.100 -0.768 0.000 0.777 49 P CB 0.732 31.689 31.700 -1.238 0.000 1.184 50 S N -1.387 114.065 115.700 -0.414 0.000 2.533 50 S HA 0.225 4.694 4.470 -0.002 0.000 0.271 50 S C 0.345 175.001 174.600 0.093 0.000 1.143 50 S CA -0.733 57.458 58.200 -0.015 0.000 0.891 50 S CB 1.056 64.292 63.200 0.060 0.000 1.105 50 S HN 0.261 nan 8.310 nan 0.000 0.468 51 L N 2.839 124.234 121.223 0.286 0.000 2.083 51 L HA 0.164 4.503 4.340 -0.002 0.000 0.209 51 L C 1.876 178.797 176.870 0.085 0.000 1.083 51 L CA 1.929 56.886 54.840 0.195 0.000 0.752 51 L CB -0.950 41.162 42.059 0.089 0.000 0.899 51 L HN 0.861 nan 8.230 nan 0.000 0.433 52 F N 0.674 120.613 119.950 -0.017 0.000 2.043 52 F HA -0.264 4.262 4.527 -0.002 0.000 0.297 52 F C 2.436 178.217 175.800 -0.032 0.000 1.121 52 F CA 2.245 60.218 58.000 -0.045 0.000 1.199 52 F CB -0.296 38.663 39.000 -0.067 0.000 0.968 52 F HN 0.198 nan 8.300 nan 0.000 0.478 53 E N 0.215 120.477 120.200 0.104 0.000 2.051 53 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 53 E C 2.301 178.868 176.600 -0.054 0.000 0.991 53 E CA 1.393 57.793 56.400 0.001 0.000 0.799 53 E CB -0.654 29.072 29.700 0.044 0.000 0.748 53 E HN 0.361 nan 8.360 nan 0.000 0.449 54 I N 1.213 121.779 120.570 -0.007 0.000 2.248 54 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 54 I C 2.446 178.557 176.117 -0.010 0.000 1.107 54 I CA 1.123 62.443 61.300 0.033 0.000 1.373 54 I CB -1.245 36.826 38.000 0.118 0.000 1.055 54 I HN -0.004 nan 8.210 nan 0.000 0.418 55 V N -2.244 117.623 119.914 -0.078 0.000 3.444 55 V HA 0.327 4.445 4.120 -0.002 0.000 0.308 55 V C 1.042 177.033 176.094 -0.171 0.000 1.371 55 V CA -0.410 61.825 62.300 -0.109 0.000 1.141 55 V CB -0.776 30.970 31.823 -0.128 0.000 1.037 55 V HN 0.429 nan 8.190 nan 0.000 0.433 56 R N -0.378 119.990 120.500 -0.219 0.000 3.416 56 R HA -0.197 4.142 4.340 -0.002 0.000 0.263 56 R C 1.009 177.103 176.300 -0.343 0.000 1.053 56 R CA 0.909 56.861 56.100 -0.247 0.000 0.705 56 R CB -1.950 28.270 30.300 -0.132 0.000 1.124 56 R HN 0.540 nan 8.270 nan 0.000 0.444 57 L N -0.008 120.849 121.223 -0.609 0.000 2.131 57 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 57 L C 2.250 178.861 176.870 -0.431 0.000 1.092 57 L CA 2.011 56.515 54.840 -0.559 0.000 0.759 57 L CB -0.304 41.292 42.059 -0.771 0.000 0.903 57 L HN 0.382 nan 8.230 nan 0.000 0.435 58 N N 0.080 118.413 118.700 -0.612 0.000 2.258 58 N HA -0.234 4.505 4.740 -0.002 0.000 0.187 58 N C 1.215 176.706 175.510 -0.031 0.000 1.012 58 N CA 1.536 54.538 53.050 -0.080 0.000 0.870 58 N CB -0.038 38.477 38.487 0.047 0.000 0.977 58 N HN 0.248 nan 8.380 nan 0.000 0.434 59 D N -0.807 119.537 120.400 -0.093 0.000 2.339 59 D HA 0.094 4.732 4.640 -0.002 0.000 0.217 59 D C 0.750 177.035 176.300 -0.024 0.000 1.050 59 D CA 0.293 54.269 54.000 -0.040 0.000 0.856 59 D CB 0.340 41.113 40.800 -0.046 0.000 0.922 59 D HN 0.411 nan 8.370 nan 0.000 0.518 60 L N -0.239 120.963 121.223 -0.035 0.000 2.808 60 L HA 0.350 4.689 4.340 -0.002 0.000 0.246 60 L C 0.637 177.523 176.870 0.026 0.000 1.153 60 L CA -0.110 54.726 54.840 -0.006 0.000 0.956 60 L CB -0.101 41.944 42.059 -0.023 0.000 1.270 60 L HN -0.077 nan 8.230 nan 0.000 0.528 61 M N -2.433 117.189 119.600 0.037 0.000 2.773 61 M HA 0.418 4.896 4.480 -0.002 0.000 0.270 61 M C -1.461 174.866 176.300 0.046 0.000 1.238 61 M CA -0.665 54.666 55.300 0.053 0.000 0.832 61 M CB 2.292 34.936 32.600 0.073 0.000 1.672 61 M HN -0.140 nan 8.290 nan 0.000 0.480 62 E N 1.856 122.054 120.200 -0.002 0.000 1.941 62 E HA 0.268 4.617 4.350 -0.002 0.000 0.275 62 E C -1.257 175.295 176.600 -0.081 0.000 1.113 62 E CA -0.141 56.239 56.400 -0.032 0.000 0.878 62 E CB 0.829 30.485 29.700 -0.073 0.000 1.070 62 E HN 0.593 nan 8.360 nan 0.000 0.399 63 S N 4.337 120.058 115.700 0.035 0.000 2.422 63 S HA 0.135 4.604 4.470 -0.002 0.000 0.298 63 S C -0.938 173.700 174.600 0.064 0.000 1.118 63 S CA -0.612 57.639 58.200 0.085 0.000 1.083 63 S CB 0.381 63.834 63.200 0.421 0.000 0.971 63 S HN 0.654 nan 8.310 nan 0.000 0.478 64 H N 5.052 124.047 119.070 -0.126 0.000 2.481 64 H HA 0.505 5.060 4.556 -0.002 0.000 0.333 64 H C -0.596 174.636 175.328 -0.159 0.000 1.066 64 H CA -0.939 55.043 56.048 -0.112 0.000 1.209 64 H CB 0.505 30.209 29.762 -0.097 0.000 1.445 64 H HN 0.437 nan 8.280 nan 0.000 0.488 65 I N 5.484 125.754 120.570 -0.499 0.000 2.322 65 I HA 0.394 4.562 4.170 -0.002 0.000 0.292 65 I C 0.841 176.665 176.117 -0.489 0.000 1.060 65 I CA 0.380 61.450 61.300 -0.383 0.000 1.309 65 I CB 0.327 38.159 38.000 -0.280 0.000 1.415 65 I HN 0.853 nan 8.210 nan 0.000 0.492 66 G N 5.461 113.984 108.800 -0.462 0.000 2.576 66 G HA2 0.256 4.215 3.960 -0.002 0.000 0.290 66 G HA3 0.256 4.215 3.960 -0.002 0.000 0.290 66 G C -1.868 172.855 174.900 -0.296 0.000 1.442 66 G CA -0.535 44.276 45.100 -0.482 0.000 0.792 66 G HN 0.373 nan 8.290 nan 0.000 0.491 67 D N 0.161 120.601 120.400 0.066 0.000 2.233 67 D HA 0.267 4.906 4.640 -0.002 0.000 0.240 67 D C 1.049 177.661 176.300 0.520 0.000 1.074 67 D CA -0.618 53.536 54.000 0.258 0.000 0.838 67 D CB 2.072 42.981 40.800 0.183 0.000 1.124 67 D HN 0.119 nan 8.370 nan 0.000 0.475 68 I N 4.040 124.908 120.570 0.497 0.000 2.567 68 I HA -0.159 4.010 4.170 -0.002 0.000 0.257 68 I C 2.024 178.397 176.117 0.427 0.000 1.184 68 I CA 1.139 62.705 61.300 0.442 0.000 1.451 68 I CB 0.050 38.267 38.000 0.361 0.000 1.089 68 I HN 0.352 nan 8.210 nan 0.000 0.441 69 R N -0.102 120.618 120.500 0.365 0.000 2.307 69 R HA -0.013 4.325 4.340 -0.002 0.000 0.199 69 R C 0.309 176.836 176.300 0.379 0.000 1.000 69 R CA 0.318 56.661 56.100 0.405 0.000 1.023 69 R CB -0.268 30.183 30.300 0.251 0.000 0.908 69 R HN 0.251 nan 8.270 nan 0.000 0.473 70 D N 0.329 120.908 120.400 0.297 0.000 2.479 70 D HA -0.034 4.605 4.640 -0.002 0.000 0.218 70 D C 0.488 176.847 176.300 0.099 0.000 1.131 70 D CA -0.405 53.706 54.000 0.184 0.000 0.916 70 D CB 0.294 41.203 40.800 0.182 0.000 1.022 70 D HN -0.090 nan 8.370 nan 0.000 0.515 71 F N 3.755 123.542 119.950 -0.272 0.000 2.043 71 F HA -0.258 4.268 4.527 -0.002 0.000 0.297 71 F C 1.644 177.332 175.800 -0.186 0.000 1.121 71 F CA 1.926 59.670 58.000 -0.426 0.000 1.199 71 F CB -0.004 38.586 39.000 -0.684 0.000 0.968 71 F HN 0.350 nan 8.300 nan 0.000 0.478 72 E N 0.408 120.449 120.200 -0.265 0.000 2.049 72 E HA -0.241 4.108 4.350 -0.002 0.000 0.198 72 E C 2.179 178.640 176.600 -0.231 0.000 1.007 72 E CA 1.994 58.213 56.400 -0.301 0.000 0.809 72 E CB -0.395 29.253 29.700 -0.087 0.000 0.749 72 E HN 0.399 nan 8.360 nan 0.000 0.450 73 K N 0.127 120.485 120.400 -0.070 0.000 2.057 73 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 73 K C 2.205 178.811 176.600 0.010 0.000 1.049 73 K CA 1.043 57.353 56.287 0.038 0.000 0.931 73 K CB -0.303 32.308 32.500 0.185 0.000 0.714 73 K HN 0.061 nan 8.250 nan 0.000 0.440 74 L N 1.733 122.903 121.223 -0.088 0.000 1.989 74 L HA -0.187 4.152 4.340 -0.002 0.000 0.211 74 L C 2.396 179.027 176.870 -0.398 0.000 1.071 74 L CA 1.679 56.306 54.840 -0.356 0.000 0.749 74 L CB -0.551 41.288 42.059 -0.366 0.000 0.890 74 L HN 0.069 nan 8.230 nan 0.000 0.431 75 R N -0.752 119.430 120.500 -0.530 0.000 2.113 75 R HA -0.194 4.145 4.340 -0.002 0.000 0.244 75 R C 2.254 178.351 176.300 -0.339 0.000 1.142 75 R CA 2.061 57.829 56.100 -0.552 0.000 0.953 75 R CB -0.471 29.288 30.300 -0.901 0.000 0.860 75 R HN 0.508 nan 8.270 nan 0.000 0.438 76 S N -0.015 115.530 115.700 -0.259 0.000 2.353 76 S HA -0.176 4.293 4.470 -0.002 0.000 0.222 76 S C 1.931 176.473 174.600 -0.097 0.000 1.035 76 S CA 1.608 59.723 58.200 -0.142 0.000 1.025 76 S CB -0.387 62.761 63.200 -0.088 0.000 0.902 76 S HN 0.430 nan 8.310 nan 0.000 0.440 77 S N 1.078 116.722 115.700 -0.093 0.000 2.359 77 S HA -0.108 4.361 4.470 -0.002 0.000 0.223 77 S C 1.790 176.389 174.600 -0.001 0.000 1.039 77 S CA 1.383 59.572 58.200 -0.017 0.000 1.042 77 S CB -0.554 62.680 63.200 0.055 0.000 0.915 77 S HN 0.448 nan 8.310 nan 0.000 0.439 78 I N 1.505 121.903 120.570 -0.287 0.000 2.127 78 I HA -0.209 3.959 4.170 -0.002 0.000 0.241 78 I C 2.826 178.849 176.117 -0.156 0.000 1.075 78 I CA 1.211 62.215 61.300 -0.494 0.000 1.334 78 I CB -0.868 36.711 38.000 -0.702 0.000 1.040 78 I HN 0.375 nan 8.210 nan 0.000 0.405 79 A N 1.066 123.800 122.820 -0.144 0.000 1.903 79 A HA -0.303 4.015 4.320 -0.002 0.000 0.219 79 A C 2.317 179.897 177.584 -0.006 0.000 1.191 79 A CA 2.352 54.343 52.037 -0.078 0.000 0.638 79 A CB -0.874 18.072 19.000 -0.091 0.000 0.823 79 A HN 0.659 nan 8.150 nan 0.000 0.451 80 E N -2.217 118.003 120.200 0.034 0.000 2.274 80 E HA -0.156 4.192 4.350 -0.002 0.000 0.194 80 E C 1.597 178.298 176.600 0.169 0.000 0.996 80 E CA 1.133 57.583 56.400 0.083 0.000 0.840 80 E CB -0.214 29.538 29.700 0.086 0.000 0.772 80 E HN 0.598 nan 8.360 nan 0.000 0.491 81 F N 1.637 121.602 119.950 0.026 0.000 2.582 81 F HA 0.241 4.767 4.527 -0.002 0.000 0.290 81 F C -0.089 175.737 175.800 0.044 0.000 1.115 81 F CA 0.484 58.526 58.000 0.069 0.000 1.445 81 F CB 0.366 39.468 39.000 0.171 0.000 1.126 81 F HN -0.177 nan 8.300 nan 0.000 0.574 82 K N 1.010 121.421 120.400 0.018 0.000 3.689 82 K HA -0.174 4.144 4.320 -0.002 0.000 0.276 82 K C -2.654 173.836 176.600 -0.184 0.000 0.932 82 K CA 0.355 56.589 56.287 -0.088 0.000 0.758 82 K CB -2.085 30.357 32.500 -0.095 0.000 1.500 82 K HN 0.243 nan 8.250 nan 0.000 0.448 83 P HA 0.015 nan 4.420 nan 0.000 0.274 83 P C -0.208 177.090 177.300 -0.004 0.000 1.256 83 P CA -0.043 63.035 63.100 -0.037 0.000 0.795 83 P CB 0.678 32.560 31.700 0.303 0.000 1.038 84 E N -0.461 119.773 120.200 0.058 0.000 2.465 84 E HA 0.270 4.619 4.350 -0.002 0.000 0.209 84 E C 0.269 176.953 176.600 0.141 0.000 0.951 84 E CA 0.235 56.688 56.400 0.089 0.000 0.997 84 E CB 0.276 30.089 29.700 0.189 0.000 1.025 84 E HN 0.362 nan 8.360 nan 0.000 0.500 85 I N 0.870 121.555 120.570 0.191 0.000 2.730 85 I HA 0.404 4.573 4.170 -0.002 0.000 0.298 85 I C -1.099 175.108 176.117 0.150 0.000 1.089 85 I CA -1.236 60.168 61.300 0.173 0.000 1.041 85 I CB 2.677 40.868 38.000 0.318 0.000 1.235 85 I HN -0.258 nan 8.210 nan 0.000 0.423 86 V N 5.245 125.131 119.914 -0.047 0.000 2.733 86 V HA 0.439 4.558 4.120 -0.002 0.000 0.306 86 V C -1.306 174.679 176.094 -0.182 0.000 1.084 86 V CA -0.543 61.779 62.300 0.038 0.000 0.905 86 V CB 2.232 34.076 31.823 0.035 0.000 1.010 86 V HN 0.405 nan 8.190 nan 0.000 0.424 87 F N 3.206 123.287 119.950 0.217 0.000 2.403 87 F HA 0.458 4.984 4.527 -0.002 0.000 0.355 87 F C 0.063 175.977 175.800 0.190 0.000 1.119 87 F CA -0.538 57.553 58.000 0.151 0.000 1.007 87 F CB 1.226 40.299 39.000 0.121 0.000 1.194 87 F HN 0.600 nan 8.300 nan 0.000 0.443 88 H N 4.944 124.119 119.070 0.174 0.000 2.741 88 H HA 0.408 4.963 4.556 -0.002 0.000 0.282 88 H C -0.040 175.356 175.328 0.113 0.000 1.122 88 H CA -0.319 55.809 56.048 0.133 0.000 1.293 88 H CB 0.694 30.488 29.762 0.053 0.000 1.415 88 H HN 0.704 nan 8.280 nan 0.000 0.472 89 M N 3.339 122.878 119.600 -0.101 0.000 2.300 89 M HA 0.328 4.806 4.480 -0.002 0.000 0.313 89 M C 0.563 176.784 176.300 -0.133 0.000 0.988 89 M CA -0.302 54.925 55.300 -0.122 0.000 1.012 89 M CB 0.778 33.402 32.600 0.040 0.000 1.586 89 M HN 0.560 nan 8.290 nan 0.000 0.562 90 A N 1.909 124.641 122.820 -0.147 0.000 2.450 90 A HA 0.704 5.023 4.320 -0.002 0.000 0.255 90 A C 0.167 177.721 177.584 -0.050 0.000 1.096 90 A CA 0.176 52.206 52.037 -0.011 0.000 0.778 90 A CB 0.012 19.100 19.000 0.146 0.000 1.031 90 A HN 0.486 nan 8.150 nan 0.000 0.494 91 A N 1.834 124.659 122.820 0.009 0.000 2.567 91 A HA 0.568 4.886 4.320 -0.002 0.000 0.291 91 A C -0.940 176.668 177.584 0.040 0.000 1.048 91 A CA -0.538 51.519 52.037 0.034 0.000 0.661 91 A CB 0.775 19.801 19.000 0.045 0.000 1.288 91 A HN 0.788 nan 8.150 nan 0.000 0.424 92 Q N 1.505 121.336 119.800 0.052 0.000 2.441 92 Q HA 0.351 4.690 4.340 -0.002 0.000 0.234 92 Q C -2.026 173.971 176.000 -0.005 0.000 1.078 92 Q CA -1.962 53.852 55.803 0.018 0.000 0.907 92 Q CB 0.797 29.553 28.738 0.029 0.000 1.269 92 Q HN 0.472 nan 8.270 nan 0.000 0.502 93 P HA 0.117 nan 4.420 nan 0.000 0.261 93 P C -0.213 176.529 177.300 -0.929 0.000 1.268 93 P CA 0.200 63.063 63.100 -0.395 0.000 0.833 93 P CB 0.295 31.895 31.700 -0.167 0.000 1.231 94 L N -0.840 120.043 121.223 -0.567 0.000 2.309 94 L HA 0.300 4.639 4.340 -0.002 0.000 0.282 94 L C 1.896 178.549 176.870 -0.363 0.000 1.036 94 L CA -0.951 53.613 54.840 -0.460 0.000 0.806 94 L CB 1.496 43.428 42.059 -0.212 0.000 1.220 94 L HN -0.339 nan 8.230 nan 0.000 0.429 95 V N 2.470 122.226 119.914 -0.263 0.000 2.216 95 V HA -0.225 3.893 4.120 -0.002 0.000 0.243 95 V C 2.481 178.599 176.094 0.040 0.000 1.044 95 V CA 1.821 64.077 62.300 -0.072 0.000 0.995 95 V CB -0.611 31.219 31.823 0.011 0.000 0.633 95 V HN 0.821 nan 8.190 nan 0.000 0.446 96 R N -0.168 120.405 120.500 0.122 0.000 2.091 96 R HA -0.189 4.150 4.340 -0.002 0.000 0.238 96 R C 2.239 178.653 176.300 0.189 0.000 1.136 96 R CA 1.676 57.921 56.100 0.241 0.000 0.959 96 R CB -0.868 29.507 30.300 0.125 0.000 0.856 96 R HN 0.393 nan 8.270 nan 0.000 0.437 97 L N 1.737 123.001 121.223 0.069 0.000 2.042 97 L HA -0.182 4.156 4.340 -0.002 0.000 0.210 97 L C 2.411 179.315 176.870 0.056 0.000 1.076 97 L CA 2.284 57.153 54.840 0.047 0.000 0.749 97 L CB -0.749 41.308 42.059 -0.003 0.000 0.893 97 L HN 0.230 nan 8.230 nan 0.000 0.432 98 S N -1.819 113.886 115.700 0.008 0.000 2.400 98 S HA -0.275 4.194 4.470 -0.002 0.000 0.232 98 S C 2.074 176.679 174.600 0.007 0.000 1.025 98 S CA 1.412 59.595 58.200 -0.028 0.000 0.993 98 S CB -1.233 61.911 63.200 -0.093 0.000 0.808 98 S HN 0.614 nan 8.310 nan 0.000 0.478 99 Y N 1.977 122.314 120.300 0.062 0.000 2.242 99 Y HA -0.013 4.536 4.550 -0.002 0.000 0.291 99 Y C 2.735 178.670 175.900 0.059 0.000 1.137 99 Y CA 1.492 59.635 58.100 0.072 0.000 1.181 99 Y CB -0.158 38.347 38.460 0.075 0.000 0.989 99 Y HN 0.392 nan 8.280 nan 0.000 0.527 100 E N -0.729 119.594 120.200 0.205 0.000 2.158 100 E HA -0.092 4.257 4.350 -0.002 0.000 0.191 100 E C 0.515 177.175 176.600 0.099 0.000 0.982 100 E CA 0.624 57.101 56.400 0.129 0.000 0.823 100 E CB 0.209 29.964 29.700 0.093 0.000 0.766 100 E HN 0.244 nan 8.360 nan 0.000 0.468 101 Q N -0.004 119.850 119.800 0.089 0.000 2.943 101 Q HA 0.141 4.480 4.340 -0.002 0.000 0.327 101 Q C -2.104 173.946 176.000 0.083 0.000 0.937 101 Q CA -1.494 54.354 55.803 0.075 0.000 0.914 101 Q CB 1.245 30.016 28.738 0.056 0.000 1.339 101 Q HN 0.154 nan 8.270 nan 0.000 0.417 102 P HA -0.153 nan 4.420 nan 0.000 0.215 102 P C 1.422 178.860 177.300 0.230 0.000 1.157 102 P CA 1.185 64.385 63.100 0.166 0.000 0.868 102 P CB 0.360 32.172 31.700 0.186 0.000 0.788 103 I N -0.325 120.342 120.570 0.161 0.000 2.179 103 I HA -0.206 3.963 4.170 -0.002 0.000 0.242 103 I C 2.661 178.862 176.117 0.139 0.000 1.088 103 I CA 1.427 62.818 61.300 0.150 0.000 1.357 103 I CB -0.675 37.378 38.000 0.089 0.000 1.051 103 I HN -0.052 nan 8.210 nan 0.000 0.409 104 K N 0.859 121.319 120.400 0.101 0.000 2.147 104 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 104 K C 1.978 178.624 176.600 0.076 0.000 1.049 104 K CA 1.603 57.939 56.287 0.083 0.000 0.936 104 K CB -0.145 32.393 32.500 0.063 0.000 0.722 104 K HN 0.280 nan 8.250 nan 0.000 0.446 105 T N 0.147 114.738 114.554 0.061 0.000 2.737 105 T HA -0.111 4.238 4.350 -0.002 0.000 0.265 105 T C 1.704 176.381 174.700 -0.038 0.000 1.038 105 T CA 1.335 63.430 62.100 -0.008 0.000 1.144 105 T CB -0.381 68.439 68.868 -0.080 0.000 0.866 105 T HN 0.263 nan 8.240 nan 0.000 0.434 106 Y N 1.946 122.253 120.300 0.012 0.000 2.200 106 Y HA -0.169 4.380 4.550 -0.002 0.000 0.290 106 Y C 3.090 178.985 175.900 -0.008 0.000 1.137 106 Y CA 1.344 59.440 58.100 -0.008 0.000 1.163 106 Y CB -0.378 38.072 38.460 -0.017 0.000 0.988 106 Y HN 0.280 nan 8.280 nan 0.000 0.518 107 S N -1.171 114.630 115.700 0.169 0.000 2.356 107 S HA -0.213 4.256 4.470 -0.002 0.000 0.223 107 S C 1.946 176.583 174.600 0.060 0.000 1.032 107 S CA 1.763 60.018 58.200 0.091 0.000 1.005 107 S CB -1.154 62.099 63.200 0.087 0.000 0.867 107 S HN 0.382 nan 8.310 nan 0.000 0.449 108 T N 3.123 117.721 114.554 0.074 0.000 2.643 108 T HA -0.053 4.296 4.350 -0.002 0.000 0.264 108 T C 1.819 176.559 174.700 0.066 0.000 1.045 108 T CA 1.680 63.826 62.100 0.076 0.000 1.155 108 T CB -0.630 68.283 68.868 0.076 0.000 0.863 108 T HN 0.448 nan 8.240 nan 0.000 0.420 109 N N 0.760 119.485 118.700 0.041 0.000 2.171 109 N HA -0.024 4.715 4.740 -0.002 0.000 0.184 109 N C 1.997 177.523 175.510 0.028 0.000 1.021 109 N CA 0.748 53.812 53.050 0.024 0.000 0.854 109 N CB -0.763 37.698 38.487 -0.044 0.000 0.994 109 N HN 0.231 nan 8.380 nan 0.000 0.426 110 V N 1.254 121.184 119.914 0.028 0.000 2.256 110 V HA -0.074 4.045 4.120 -0.002 0.000 0.240 110 V C 2.284 178.346 176.094 -0.053 0.000 1.036 110 V CA 1.156 63.469 62.300 0.021 0.000 1.008 110 V CB -0.426 31.452 31.823 0.093 0.000 0.648 110 V HN 0.162 nan 8.190 nan 0.000 0.453 111 M N 0.968 120.504 119.600 -0.108 0.000 2.213 111 M HA -0.027 4.452 4.480 -0.002 0.000 0.263 111 M C 2.273 178.242 176.300 -0.553 0.000 1.062 111 M CA 1.788 56.883 55.300 -0.341 0.000 1.105 111 M CB -1.922 30.485 32.600 -0.321 0.000 1.385 111 M HN 0.471 nan 8.290 nan 0.000 0.417 112 G N -0.202 108.470 108.800 -0.213 0.000 2.418 112 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 112 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 112 G C 1.574 176.433 174.900 -0.070 0.000 1.158 112 G CA 1.492 46.566 45.100 -0.044 0.000 0.771 112 G HN 0.410 nan 8.290 nan 0.000 0.545 113 T N 0.813 115.338 114.554 -0.048 0.000 2.777 113 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 113 T C 2.592 177.090 174.700 -0.337 0.000 1.040 113 T CA 1.148 63.135 62.100 -0.188 0.000 1.141 113 T CB -0.232 68.623 68.868 -0.022 0.000 0.868 113 T HN 0.068 nan 8.240 nan 0.000 0.444 114 V N 1.279 121.034 119.914 -0.266 0.000 2.287 114 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 114 V C 2.197 178.181 176.094 -0.182 0.000 1.053 114 V CA 1.791 63.932 62.300 -0.265 0.000 1.027 114 V CB -0.818 30.946 31.823 -0.099 0.000 0.646 114 V HN 0.671 nan 8.190 nan 0.000 0.447 115 H N -0.875 118.108 119.070 -0.144 0.000 2.321 115 H HA -0.137 4.418 4.556 -0.002 0.000 0.300 115 H C 2.383 177.718 175.328 0.012 0.000 1.087 115 H CA 1.453 57.490 56.048 -0.018 0.000 1.319 115 H CB -0.021 29.834 29.762 0.155 0.000 1.379 115 H HN 0.223 nan 8.280 nan 0.000 0.501 116 L N 1.196 122.395 121.223 -0.040 0.000 2.012 116 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 116 L C 2.061 178.814 176.870 -0.194 0.000 1.073 116 L CA 1.617 56.340 54.840 -0.196 0.000 0.748 116 L CB -0.594 41.139 42.059 -0.543 0.000 0.891 116 L HN 0.344 nan 8.230 nan 0.000 0.431 117 L N -0.384 120.628 121.223 -0.352 0.000 2.093 117 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 117 L C 2.518 179.357 176.870 -0.053 0.000 1.085 117 L CA 1.027 55.641 54.840 -0.376 0.000 0.755 117 L CB -0.522 40.957 42.059 -0.966 0.000 0.904 117 L HN 0.248 nan 8.230 nan 0.000 0.435 118 E N 0.720 120.907 120.200 -0.021 0.000 2.106 118 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 118 E C 2.163 178.928 176.600 0.274 0.000 0.984 118 E CA 2.073 58.598 56.400 0.209 0.000 0.806 118 E CB -0.321 29.360 29.700 -0.032 0.000 0.750 118 E HN 0.470 nan 8.360 nan 0.000 0.458 119 T N -0.198 114.571 114.554 0.357 0.000 2.746 119 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 119 T C 2.046 176.766 174.700 0.033 0.000 1.039 119 T CA 2.000 64.211 62.100 0.185 0.000 1.142 119 T CB -0.677 68.190 68.868 -0.001 0.000 0.866 119 T HN 0.044 nan 8.240 nan 0.000 0.444 120 V N 1.227 121.158 119.914 0.028 0.000 2.407 120 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 120 V C 2.655 178.830 176.094 0.135 0.000 1.055 120 V CA 2.176 64.481 62.300 0.008 0.000 1.049 120 V CB -0.398 31.391 31.823 -0.057 0.000 0.662 120 V HN 0.671 nan 8.190 nan 0.000 0.455 121 K N -0.090 120.474 120.400 0.273 0.000 2.002 121 K HA -0.245 4.074 4.320 -0.002 0.000 0.209 121 K C 2.230 178.891 176.600 0.102 0.000 1.048 121 K CA 1.943 58.381 56.287 0.252 0.000 0.930 121 K CB -0.165 32.373 32.500 0.063 0.000 0.714 121 K HN 0.533 nan 8.250 nan 0.000 0.438 122 Q N 0.136 119.979 119.800 0.070 0.000 2.084 122 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 122 Q C 2.183 178.189 176.000 0.010 0.000 0.978 122 Q CA 1.582 57.406 55.803 0.035 0.000 0.844 122 Q CB 0.016 28.790 28.738 0.060 0.000 0.898 122 Q HN 0.163 nan 8.270 nan 0.000 0.426 123 V N 0.115 120.024 119.914 -0.009 0.000 2.307 123 V HA -0.089 4.030 4.120 -0.002 0.000 0.245 123 V C 1.197 177.281 176.094 -0.016 0.000 1.045 123 V CA 1.313 63.590 62.300 -0.038 0.000 1.024 123 V CB -1.339 30.432 31.823 -0.087 0.000 0.651 123 V HN 0.643 nan 8.190 nan 0.000 0.449 124 G N -0.055 108.750 108.800 0.009 0.000 2.846 124 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.660 124 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.660 124 G C 0.042 174.936 174.900 -0.011 0.000 1.464 124 G CA -0.057 45.056 45.100 0.021 0.000 0.891 124 G HN 0.497 nan 8.290 nan 0.000 0.552 125 N N -2.115 116.580 118.700 -0.009 0.000 2.800 125 N HA -0.193 4.546 4.740 -0.002 0.000 0.250 125 N C 0.360 175.839 175.510 -0.052 0.000 1.078 125 N CA 1.631 54.660 53.050 -0.034 0.000 0.804 125 N CB -0.931 37.533 38.487 -0.038 0.000 1.135 125 N HN 0.854 nan 8.380 nan 0.000 0.565 126 I N 0.834 121.372 120.570 -0.053 0.000 2.331 126 I HA 0.105 4.274 4.170 -0.002 0.000 0.292 126 I C 1.332 177.385 176.117 -0.106 0.000 0.998 126 I CA -0.315 60.939 61.300 -0.077 0.000 1.267 126 I CB 1.397 39.340 38.000 -0.095 0.000 1.386 126 I HN -0.207 nan 8.210 nan 0.000 0.476 127 K N 4.351 124.657 120.400 -0.156 0.000 2.202 127 K HA 0.336 4.654 4.320 -0.002 0.000 0.201 127 K C 0.139 176.641 176.600 -0.163 0.000 1.051 127 K CA 0.439 56.581 56.287 -0.240 0.000 0.977 127 K CB 0.379 32.470 32.500 -0.682 0.000 0.792 127 K HN 0.658 nan 8.250 nan 0.000 0.469 128 A N 0.293 123.043 122.820 -0.116 0.000 2.374 128 A HA 0.645 4.964 4.320 -0.002 0.000 0.305 128 A C -1.317 176.182 177.584 -0.142 0.000 1.053 128 A CA -0.664 51.321 52.037 -0.086 0.000 0.726 128 A CB 1.604 20.613 19.000 0.015 0.000 1.229 128 A HN -0.098 nan 8.150 nan 0.000 0.431 129 V N 2.606 122.417 119.914 -0.172 0.000 2.483 129 V HA 0.431 4.550 4.120 -0.002 0.000 0.297 129 V C -0.592 175.407 176.094 -0.159 0.000 1.027 129 V CA -0.544 61.639 62.300 -0.195 0.000 0.855 129 V CB 1.656 33.339 31.823 -0.233 0.000 0.995 129 V HN 0.651 nan 8.190 nan 0.000 0.424 130 V N 4.175 123.964 119.914 -0.209 0.000 2.293 130 V HA 0.338 4.457 4.120 -0.002 0.000 0.275 130 V C 0.099 176.170 176.094 -0.038 0.000 1.021 130 V CA -0.599 61.623 62.300 -0.130 0.000 0.815 130 V CB 1.254 32.976 31.823 -0.169 0.000 1.025 130 V HN 0.899 nan 8.190 nan 0.000 0.448 131 N N 4.806 123.501 118.700 -0.008 0.000 2.415 131 N HA 0.312 5.051 4.740 -0.002 0.000 0.246 131 N C -0.672 174.818 175.510 -0.033 0.000 1.078 131 N CA -0.311 52.765 53.050 0.042 0.000 0.942 131 N CB 0.675 39.196 38.487 0.057 0.000 1.140 131 N HN 0.487 nan 8.380 nan 0.000 0.501 132 I N 3.046 123.569 120.570 -0.078 0.000 2.379 132 I HA 0.101 4.269 4.170 -0.002 0.000 0.290 132 I C 1.585 177.661 176.117 -0.067 0.000 1.063 132 I CA 0.100 61.311 61.300 -0.147 0.000 1.351 132 I CB 0.633 38.539 38.000 -0.157 0.000 1.410 132 I HN 0.730 nan 8.210 nan 0.000 0.505 133 T N 1.476 116.002 114.554 -0.046 0.000 2.507 133 T HA 0.603 4.952 4.350 -0.002 0.000 0.180 133 T C 0.415 175.098 174.700 -0.028 0.000 0.681 133 T CA -0.065 61.999 62.100 -0.059 0.000 1.959 133 T CB 0.619 69.427 68.868 -0.100 0.000 2.896 133 T HN 0.499 nan 8.240 nan 0.000 0.391 134 S N 0.159 115.828 115.700 -0.053 0.000 2.597 134 S HA 0.330 4.799 4.470 -0.002 0.000 0.274 134 S C -0.792 173.796 174.600 -0.021 0.000 1.132 134 S CA 0.187 58.390 58.200 0.005 0.000 0.835 134 S CB 1.286 64.459 63.200 -0.047 0.000 1.092 134 S HN 0.759 nan 8.310 nan 0.000 0.457 135 D N 1.801 122.239 120.400 0.062 0.000 2.310 135 D HA -0.032 4.606 4.640 -0.002 0.000 0.212 135 D C 0.932 177.267 176.300 0.058 0.000 0.965 135 D CA 0.855 54.919 54.000 0.107 0.000 0.879 135 D CB -0.088 40.795 40.800 0.137 0.000 0.921 135 D HN 0.544 nan 8.370 nan 0.000 0.510 136 K N 0.245 120.634 120.400 -0.017 0.000 2.487 136 K HA 0.063 4.382 4.320 -0.002 0.000 0.192 136 K C 1.832 178.318 176.600 -0.189 0.000 1.027 136 K CA 0.491 56.734 56.287 -0.074 0.000 1.054 136 K CB -0.039 32.434 32.500 -0.045 0.000 0.824 136 K HN 0.412 nan 8.250 nan 0.000 0.510 137 C N -0.419 118.717 119.300 -0.274 0.000 2.432 137 C HA -0.013 4.446 4.460 -0.002 0.000 0.280 137 C C 1.306 176.081 174.990 -0.357 0.000 1.353 137 C CA -0.550 58.251 59.018 -0.361 0.000 1.766 137 C CB -1.363 26.115 27.740 -0.436 0.000 1.924 137 C HN 0.175 nan 8.230 nan 0.000 0.509 138 Y N 2.040 122.189 120.300 -0.252 0.000 2.346 138 Y HA 0.340 4.889 4.550 -0.002 0.000 0.330 138 Y C 0.687 176.358 175.900 -0.381 0.000 1.178 138 Y CA 0.003 57.887 58.100 -0.360 0.000 1.331 138 Y CB 0.128 38.188 38.460 -0.666 0.000 1.253 138 Y HN 0.142 nan 8.280 nan 0.000 0.529 139 D N 2.784 123.110 120.400 -0.124 0.000 2.472 139 D HA -0.129 4.510 4.640 -0.002 0.000 0.248 139 D C -0.347 175.806 176.300 -0.246 0.000 1.174 139 D CA 0.171 54.091 54.000 -0.134 0.000 0.883 139 D CB 0.308 41.060 40.800 -0.080 0.000 1.149 139 D HN 0.390 nan 8.370 nan 0.000 0.488 140 N N 3.766 122.361 118.700 -0.175 0.000 2.402 140 N HA 0.041 4.780 4.740 -0.002 0.000 0.252 140 N C 0.391 175.833 175.510 -0.114 0.000 1.118 140 N CA -0.244 52.719 53.050 -0.145 0.000 0.945 140 N CB 0.418 38.875 38.487 -0.051 0.000 1.147 140 N HN 0.363 nan 8.380 nan 0.000 0.495 141 R N 2.017 122.370 120.500 -0.245 0.000 2.313 141 R HA 0.042 4.381 4.340 -0.002 0.000 0.199 141 R C -0.365 175.850 176.300 -0.142 0.000 0.958 141 R CA -0.011 55.864 56.100 -0.376 0.000 1.047 141 R CB -0.102 29.553 30.300 -1.075 0.000 0.955 141 R HN 0.576 nan 8.270 nan 0.000 0.481 142 E N 0.605 120.808 120.200 0.005 0.000 2.230 142 E HA -0.188 4.160 4.350 -0.002 0.000 0.206 142 E C -0.643 176.208 176.600 0.419 0.000 1.309 142 E CA 1.102 57.643 56.400 0.236 0.000 0.697 142 E CB -1.418 28.387 29.700 0.176 0.000 1.146 142 E HN 0.377 nan 8.360 nan 0.000 0.363 143 W N -1.429 119.988 121.300 0.194 0.000 3.055 143 W HA 0.553 5.212 4.660 -0.002 0.000 0.340 143 W C 1.089 177.425 176.519 -0.304 0.000 1.180 143 W CA -0.503 56.804 57.345 -0.063 0.000 1.077 143 W CB -0.701 28.731 29.460 -0.047 0.000 1.479 143 W HN -0.076 nan 8.180 nan 0.000 0.593 144 V N -2.082 117.516 119.914 -0.526 0.000 3.141 144 V HA 0.064 4.183 4.120 -0.002 0.000 0.265 144 V C 0.245 175.961 176.094 -0.629 0.000 1.126 144 V CA 0.547 62.419 62.300 -0.714 0.000 1.141 144 V CB -0.978 30.317 31.823 -0.880 0.000 0.743 144 V HN 0.383 nan 8.190 nan 0.000 0.492 145 W N 1.072 122.064 121.300 -0.513 0.000 2.381 145 W HA 0.727 5.386 4.660 -0.002 0.000 0.329 145 W C 0.788 177.101 176.519 -0.344 0.000 1.157 145 W CA -0.601 56.416 57.345 -0.547 0.000 1.240 145 W CB 1.124 29.991 29.460 -0.988 0.000 1.199 145 W HN 0.217 nan 8.180 nan 0.000 0.579 146 G N 1.817 110.605 108.800 -0.021 0.000 2.406 146 G HA2 0.251 4.210 3.960 -0.002 0.000 0.251 146 G HA3 0.251 4.210 3.960 -0.002 0.000 0.251 146 G C -1.118 173.676 174.900 -0.177 0.000 1.271 146 G CA -0.353 44.716 45.100 -0.051 0.000 0.859 146 G HN 0.339 nan 8.290 nan 0.000 0.540 147 Y N 0.758 121.053 120.300 -0.007 0.000 2.397 147 Y HA 0.278 4.827 4.550 -0.002 0.000 0.335 147 Y C 1.432 177.134 175.900 -0.330 0.000 1.213 147 Y CA 0.230 58.161 58.100 -0.283 0.000 1.391 147 Y CB 0.853 38.728 38.460 -0.976 0.000 1.293 147 Y HN 0.398 nan 8.280 nan 0.000 0.557 148 R N 1.149 121.569 120.500 -0.133 0.000 2.598 148 R HA 0.210 4.549 4.340 -0.002 0.000 0.279 148 R C 0.600 176.903 176.300 0.006 0.000 0.984 148 R CA -0.822 55.243 56.100 -0.058 0.000 0.999 148 R CB 0.989 31.270 30.300 -0.032 0.000 1.114 148 R HN 0.636 nan 8.270 nan 0.000 0.493 149 E N 0.999 121.243 120.200 0.075 0.000 2.267 149 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 149 E C 1.063 177.740 176.600 0.128 0.000 0.998 149 E CA 1.290 57.775 56.400 0.141 0.000 0.830 149 E CB -0.085 29.580 29.700 -0.058 0.000 0.751 149 E HN 0.514 nan 8.360 nan 0.000 0.491 150 N N 0.639 119.379 118.700 0.068 0.000 2.398 150 N HA -0.064 4.675 4.740 -0.002 0.000 0.188 150 N C -0.140 175.429 175.510 0.098 0.000 1.122 150 N CA 0.197 53.276 53.050 0.048 0.000 0.866 150 N CB 0.105 38.590 38.487 -0.003 0.000 0.970 150 N HN 0.125 nan 8.380 nan 0.000 0.462 151 E N 0.878 121.188 120.200 0.184 0.000 2.314 151 E HA 0.308 4.657 4.350 -0.002 0.000 0.262 151 E C -2.291 174.447 176.600 0.229 0.000 1.093 151 E CA -1.982 54.542 56.400 0.207 0.000 0.908 151 E CB 0.349 30.188 29.700 0.232 0.000 1.091 151 E HN 0.216 nan 8.360 nan 0.000 0.425 152 P HA 0.035 nan 4.420 nan 0.000 0.271 152 P C -0.674 176.661 177.300 0.059 0.000 1.216 152 P CA 0.096 63.243 63.100 0.079 0.000 0.776 152 P CB 0.456 32.179 31.700 0.039 0.000 0.881 153 M N 1.531 121.122 119.600 -0.016 0.000 2.255 153 M HA 0.555 5.034 4.480 -0.002 0.000 0.336 153 M C 1.039 177.293 176.300 -0.076 0.000 1.135 153 M CA 0.293 55.538 55.300 -0.091 0.000 1.145 153 M CB 0.669 33.201 32.600 -0.113 0.000 1.473 153 M HN 0.700 nan 8.290 nan 0.000 0.462 154 G N 0.023 108.761 108.800 -0.103 0.000 2.704 154 G HA2 0.618 4.577 3.960 -0.002 0.000 0.118 154 G HA3 0.618 4.577 3.960 -0.002 0.000 0.118 154 G C -0.845 174.000 174.900 -0.092 0.000 1.197 154 G CA 0.148 45.201 45.100 -0.078 0.000 1.152 154 G HN 1.110 nan 8.290 nan 0.000 0.571 155 G N -1.875 106.889 108.800 -0.061 0.000 2.873 155 G HA2 0.339 4.298 3.960 -0.002 0.000 0.507 155 G HA3 0.339 4.298 3.960 -0.002 0.000 0.507 155 G C -0.222 174.694 174.900 0.027 0.000 1.440 155 G CA 0.481 45.554 45.100 -0.045 0.000 1.016 155 G HN 1.341 nan 8.290 nan 0.000 0.615 156 Y N 1.933 122.205 120.300 -0.047 0.000 2.130 156 Y HA 0.066 4.615 4.550 -0.002 0.000 0.287 156 Y C 1.673 177.563 175.900 -0.017 0.000 1.124 156 Y CA 1.861 59.952 58.100 -0.015 0.000 1.118 156 Y CB 0.218 38.696 38.460 0.031 0.000 0.994 156 Y HN 0.696 nan 8.280 nan 0.000 0.497 157 D N 0.036 120.575 120.400 0.233 0.000 2.383 157 D HA 0.050 4.689 4.640 -0.002 0.000 0.248 157 D C -2.051 174.124 176.300 -0.209 0.000 1.170 157 D CA -1.615 52.298 54.000 -0.145 0.000 0.977 157 D CB 0.863 41.398 40.800 -0.442 0.000 1.120 157 D HN 0.051 nan 8.370 nan 0.000 0.481 158 P HA -0.166 nan 4.420 nan 0.000 0.218 158 P C 1.346 178.388 177.300 -0.430 0.000 1.148 158 P CA 1.177 64.104 63.100 -0.288 0.000 0.822 158 P CB -0.215 31.382 31.700 -0.171 0.000 0.784 159 Y N 0.703 120.784 120.300 -0.365 0.000 2.109 159 Y HA -0.166 4.383 4.550 -0.002 0.000 0.285 159 Y C 2.385 178.142 175.900 -0.238 0.000 1.131 159 Y CA 1.882 59.808 58.100 -0.290 0.000 1.121 159 Y CB -0.960 37.379 38.460 -0.202 0.000 0.987 159 Y HN -0.160 nan 8.280 nan 0.000 0.495 160 S N 0.921 116.392 115.700 -0.382 0.000 2.359 160 S HA -0.289 4.180 4.470 -0.002 0.000 0.223 160 S C 1.996 176.372 174.600 -0.374 0.000 1.039 160 S CA 1.584 59.550 58.200 -0.391 0.000 1.042 160 S CB -0.799 62.328 63.200 -0.123 0.000 0.915 160 S HN 0.645 nan 8.310 nan 0.000 0.439 161 N N 1.126 119.672 118.700 -0.258 0.000 2.205 161 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 161 N C 1.815 177.203 175.510 -0.203 0.000 1.015 161 N CA 1.657 54.608 53.050 -0.164 0.000 0.862 161 N CB -0.196 38.273 38.487 -0.029 0.000 0.986 161 N HN 0.539 nan 8.380 nan 0.000 0.429 162 S N 0.109 115.542 115.700 -0.445 0.000 2.402 162 S HA -0.008 4.461 4.470 -0.002 0.000 0.229 162 S C 1.752 176.186 174.600 -0.276 0.000 1.021 162 S CA 0.544 58.493 58.200 -0.418 0.000 0.974 162 S CB -0.025 62.781 63.200 -0.656 0.000 0.800 162 S HN 0.160 nan 8.310 nan 0.000 0.484 163 K N 1.402 121.567 120.400 -0.391 0.000 2.103 163 K HA 0.135 4.454 4.320 -0.002 0.000 0.204 163 K C 2.379 178.837 176.600 -0.236 0.000 1.052 163 K CA 1.125 57.214 56.287 -0.331 0.000 0.945 163 K CB -1.254 30.965 32.500 -0.468 0.000 0.722 163 K HN 0.515 nan 8.250 nan 0.000 0.443 164 G N 1.107 109.770 108.800 -0.228 0.000 2.433 164 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.216 164 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.216 164 G C 1.842 176.675 174.900 -0.112 0.000 1.186 164 G CA 1.078 46.073 45.100 -0.176 0.000 0.779 164 G HN 0.286 nan 8.290 nan 0.000 0.543 165 C N 0.966 120.224 119.300 -0.070 0.000 2.429 165 C HA 0.183 4.642 4.460 -0.002 0.000 0.277 165 C C 3.549 178.523 174.990 -0.027 0.000 1.262 165 C CA 0.750 59.757 59.018 -0.019 0.000 1.733 165 C CB -0.983 26.788 27.740 0.052 0.000 2.010 165 C HN 0.573 nan 8.230 nan 0.000 0.483 166 A N 0.334 123.122 122.820 -0.054 0.000 1.940 166 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 166 A C 2.143 179.703 177.584 -0.039 0.000 1.176 166 A CA 1.616 53.630 52.037 -0.038 0.000 0.631 166 A CB -0.432 18.541 19.000 -0.046 0.000 0.814 166 A HN 0.598 nan 8.150 nan 0.000 0.446 167 E N -0.428 119.727 120.200 -0.076 0.000 2.051 167 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 167 E C 1.972 178.547 176.600 -0.041 0.000 0.991 167 E CA 0.976 57.328 56.400 -0.079 0.000 0.799 167 E CB -0.366 29.247 29.700 -0.146 0.000 0.748 167 E HN 0.490 nan 8.360 nan 0.000 0.449 168 L N 0.305 121.506 121.223 -0.037 0.000 2.046 168 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 168 L C 2.519 179.408 176.870 0.032 0.000 1.077 168 L CA 1.007 55.840 54.840 -0.012 0.000 0.747 168 L CB -0.821 41.228 42.059 -0.016 0.000 0.896 168 L HN -0.037 nan 8.230 nan 0.000 0.432 169 V N -0.393 119.550 119.914 0.049 0.000 2.255 169 V HA -0.360 3.759 4.120 -0.002 0.000 0.247 169 V C 2.678 178.890 176.094 0.196 0.000 1.051 169 V CA 1.872 64.248 62.300 0.127 0.000 1.018 169 V CB -1.146 30.721 31.823 0.074 0.000 0.641 169 V HN 0.531 nan 8.190 nan 0.000 0.445 170 A N 0.499 123.377 122.820 0.097 0.000 1.902 170 A HA -0.220 4.098 4.320 -0.002 0.000 0.217 170 A C 2.538 180.216 177.584 0.156 0.000 1.181 170 A CA 2.384 54.493 52.037 0.120 0.000 0.623 170 A CB -0.797 18.234 19.000 0.052 0.000 0.818 170 A HN 0.713 nan 8.150 nan 0.000 0.443 171 S N -0.102 115.648 115.700 0.083 0.000 2.423 171 S HA 0.118 4.587 4.470 -0.002 0.000 0.231 171 S C 1.976 176.601 174.600 0.041 0.000 1.014 171 S CA 1.208 59.440 58.200 0.052 0.000 0.965 171 S CB -0.468 62.734 63.200 0.002 0.000 0.785 171 S HN 0.847 nan 8.310 nan 0.000 0.495 172 A N 0.620 123.474 122.820 0.057 0.000 1.929 172 A HA 0.247 4.566 4.320 -0.002 0.000 0.216 172 A C 1.817 179.333 177.584 -0.113 0.000 1.176 172 A CA 0.796 52.807 52.037 -0.044 0.000 0.628 172 A CB -0.887 18.085 19.000 -0.046 0.000 0.816 172 A HN 0.504 nan 8.150 nan 0.000 0.444 173 F N -0.071 119.857 119.950 -0.036 0.000 2.146 173 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 173 F C 2.424 178.174 175.800 -0.084 0.000 1.096 173 F CA 1.698 59.710 58.000 0.021 0.000 1.275 173 F CB -0.287 38.854 39.000 0.235 0.000 1.008 173 F HN 0.171 nan 8.300 nan 0.000 0.480 174 R N 0.439 121.098 120.500 0.264 0.000 2.094 174 R HA -0.208 4.131 4.340 -0.002 0.000 0.239 174 R C 2.143 178.438 176.300 -0.009 0.000 1.137 174 R CA 1.937 58.161 56.100 0.207 0.000 0.943 174 R CB -0.389 30.010 30.300 0.165 0.000 0.850 174 R HN 0.197 nan 8.270 nan 0.000 0.433 175 N N -0.019 118.628 118.700 -0.089 0.000 2.043 175 N HA -0.117 4.622 4.740 -0.002 0.000 0.193 175 N C 1.798 177.134 175.510 -0.291 0.000 1.037 175 N CA 2.061 55.017 53.050 -0.157 0.000 0.851 175 N CB -0.327 38.068 38.487 -0.153 0.000 1.027 175 N HN 0.195 nan 8.380 nan 0.000 0.422 176 S N -0.570 114.801 115.700 -0.549 0.000 2.414 176 S HA 0.124 4.593 4.470 -0.002 0.000 0.227 176 S C 1.452 175.483 174.600 -0.948 0.000 1.022 176 S CA 0.684 58.337 58.200 -0.912 0.000 0.958 176 S CB -0.013 62.176 63.200 -1.686 0.000 0.797 176 S HN 0.349 nan 8.310 nan 0.000 0.493 177 F N -1.218 118.438 119.950 -0.489 0.000 2.747 177 F HA 0.415 4.940 4.527 -0.002 0.000 0.305 177 F C 0.357 175.649 175.800 -0.846 0.000 1.065 177 F CA -0.389 57.194 58.000 -0.696 0.000 1.230 177 F CB 0.487 38.893 39.000 -0.989 0.000 1.027 177 F HN 0.031 nan 8.300 nan 0.000 0.607 178 F N 0.545 120.372 119.950 -0.204 0.000 2.831 178 F HA 0.247 4.773 4.527 -0.002 0.000 0.355 178 F C 0.406 176.010 175.800 -0.326 0.000 1.341 178 F CA -0.827 56.730 58.000 -0.738 0.000 1.201 178 F CB -0.125 38.699 39.000 -0.293 0.000 1.058 178 F HN -0.154 nan 8.300 nan 0.000 0.514 179 N N 2.987 121.727 118.700 0.068 0.000 2.447 179 N HA 0.021 4.760 4.740 -0.002 0.000 0.263 179 N C -1.609 174.127 175.510 0.377 0.000 1.226 179 N CA -1.117 52.057 53.050 0.207 0.000 0.906 179 N CB 1.345 39.891 38.487 0.099 0.000 1.060 179 N HN 0.007 nan 8.380 nan 0.000 0.468 180 P HA -0.182 nan 4.420 nan 0.000 0.217 180 P C 0.805 178.200 177.300 0.158 0.000 1.148 180 P CA 1.449 64.640 63.100 0.152 0.000 0.834 180 P CB 0.140 31.860 31.700 0.033 0.000 0.783 181 A N 1.006 123.902 122.820 0.125 0.000 1.865 181 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 181 A C 1.657 179.295 177.584 0.089 0.000 1.191 181 A CA 1.873 53.962 52.037 0.086 0.000 0.623 181 A CB -1.459 17.574 19.000 0.055 0.000 0.826 181 A HN 0.373 nan 8.150 nan 0.000 0.444 182 N N -1.357 117.420 118.700 0.129 0.000 2.346 182 N HA -0.011 4.728 4.740 -0.002 0.000 0.225 182 N C 0.937 176.341 175.510 -0.176 0.000 1.144 182 N CA 0.080 53.164 53.050 0.057 0.000 0.837 182 N CB -0.057 38.510 38.487 0.133 0.000 1.069 182 N HN 0.492 nan 8.380 nan 0.000 0.487 183 Y N 2.643 122.772 120.300 -0.285 0.000 2.102 183 Y HA -0.232 4.317 4.550 -0.002 0.000 0.280 183 Y C 2.026 177.618 175.900 -0.513 0.000 1.178 183 Y CA 1.591 59.372 58.100 -0.532 0.000 1.146 183 Y CB -0.181 38.203 38.460 -0.125 0.000 0.968 183 Y HN 0.058 nan 8.280 nan 0.000 0.504 184 E N -0.069 119.897 120.200 -0.391 0.000 2.333 184 E HA -0.222 4.127 4.350 -0.002 0.000 0.198 184 E C 2.009 178.436 176.600 -0.288 0.000 1.007 184 E CA 1.043 57.214 56.400 -0.382 0.000 0.845 184 E CB -0.181 29.397 29.700 -0.202 0.000 0.766 184 E HN 0.683 nan 8.360 nan 0.000 0.507 185 Q N -0.127 119.510 119.800 -0.271 0.000 2.339 185 Q HA -0.076 4.263 4.340 -0.002 0.000 0.205 185 Q C 1.814 177.774 176.000 -0.067 0.000 0.925 185 Q CA 0.649 56.374 55.803 -0.130 0.000 0.898 185 Q CB 0.325 29.038 28.738 -0.042 0.000 1.013 185 Q HN 0.569 nan 8.270 nan 0.000 0.504 186 H N -3.844 115.260 119.070 0.057 0.000 2.788 186 H HA 0.280 4.835 4.556 -0.002 0.000 0.262 186 H C 1.148 176.523 175.328 0.079 0.000 0.968 186 H CA 0.852 56.973 56.048 0.123 0.000 1.218 186 H CB 0.531 30.452 29.762 0.265 0.000 1.443 186 H HN 0.282 nan 8.280 nan 0.000 0.478 187 G N 1.553 110.296 108.800 -0.094 0.000 2.155 187 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.257 187 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.257 187 G C 0.071 175.201 174.900 0.384 0.000 0.983 187 G CA 0.501 45.531 45.100 -0.117 0.000 0.676 187 G HN 0.364 nan 8.290 nan 0.000 0.528 188 V N 0.701 121.062 119.914 0.746 0.000 2.407 188 V HA 0.687 4.806 4.120 -0.002 0.000 0.278 188 V C 1.012 177.223 176.094 0.195 0.000 1.037 188 V CA 0.071 62.570 62.300 0.332 0.000 0.900 188 V CB 1.541 33.304 31.823 -0.100 0.000 0.983 188 V HN 0.699 nan 8.190 nan 0.000 0.459 189 G N 4.540 113.347 108.800 0.011 0.000 2.335 189 G HA2 0.611 4.570 3.960 -0.002 0.000 0.316 189 G HA3 0.611 4.570 3.960 -0.002 0.000 0.316 189 G C -1.320 173.529 174.900 -0.085 0.000 1.129 189 G CA -0.359 44.708 45.100 -0.056 0.000 0.899 189 G HN 0.578 nan 8.290 nan 0.000 0.448 190 L N 2.647 123.847 121.223 -0.038 0.000 2.406 190 L HA 0.855 5.193 4.340 -0.002 0.000 0.272 190 L C -0.234 176.672 176.870 0.060 0.000 0.980 190 L CA -0.853 53.964 54.840 -0.039 0.000 0.831 190 L CB 1.598 43.629 42.059 -0.047 0.000 1.253 190 L HN 0.727 nan 8.230 nan 0.000 0.406 191 A N 3.044 125.911 122.820 0.078 0.000 2.374 191 A HA 0.875 5.194 4.320 -0.002 0.000 0.317 191 A C -0.735 176.924 177.584 0.124 0.000 1.094 191 A CA -0.542 51.605 52.037 0.183 0.000 0.765 191 A CB 1.429 20.601 19.000 0.288 0.000 1.268 191 A HN 0.652 nan 8.150 nan 0.000 0.438 192 S N 0.597 116.376 115.700 0.132 0.000 2.433 192 S HA 0.557 5.026 4.470 -0.002 0.000 0.310 192 S C -0.234 174.430 174.600 0.106 0.000 1.097 192 S CA -0.489 57.749 58.200 0.063 0.000 1.103 192 S CB 0.972 64.175 63.200 0.005 0.000 0.992 192 S HN 1.287 nan 8.310 nan 0.000 0.469 193 V N 2.539 122.493 119.914 0.067 0.000 2.495 193 V HA 0.687 4.806 4.120 -0.002 0.000 0.298 193 V C -0.626 175.533 176.094 0.109 0.000 1.031 193 V CA -1.139 61.247 62.300 0.144 0.000 0.871 193 V CB 1.276 33.203 31.823 0.172 0.000 0.988 193 V HN 0.786 nan 8.190 nan 0.000 0.432 194 R N 3.589 124.169 120.500 0.133 0.000 2.320 194 R HA 0.804 5.142 4.340 -0.002 0.000 0.319 194 R C 0.019 176.448 176.300 0.216 0.000 0.969 194 R CA -0.132 56.040 56.100 0.120 0.000 0.857 194 R CB 1.802 32.130 30.300 0.046 0.000 1.160 194 R HN 1.027 nan 8.270 nan 0.000 0.491 195 A N 1.948 124.932 122.820 0.273 0.000 2.242 195 A HA 0.785 5.104 4.320 -0.002 0.000 0.304 195 A C 0.606 178.305 177.584 0.193 0.000 1.100 195 A CA -0.199 52.006 52.037 0.280 0.000 0.860 195 A CB 0.524 19.702 19.000 0.297 0.000 1.168 195 A HN 0.687 nan 8.150 nan 0.000 0.503 196 G N -0.733 108.169 108.800 0.170 0.000 2.666 196 G HA2 0.372 4.331 3.960 -0.002 0.000 0.207 196 G HA3 0.372 4.331 3.960 -0.002 0.000 0.207 196 G C -0.415 174.530 174.900 0.075 0.000 1.481 196 G CA -0.448 44.718 45.100 0.110 0.000 1.071 196 G HN 0.654 nan 8.290 nan 0.000 0.572 197 N N 0.428 119.139 118.700 0.019 0.000 2.462 197 N HA 0.384 5.123 4.740 -0.002 0.000 0.242 197 N C -0.020 175.578 175.510 0.145 0.000 1.010 197 N CA -0.327 52.745 53.050 0.038 0.000 0.939 197 N CB 1.514 39.931 38.487 -0.116 0.000 1.127 197 N HN 0.417 nan 8.380 nan 0.000 0.509 198 V N 1.288 121.288 119.914 0.142 0.000 2.555 198 V HA 0.536 4.655 4.120 -0.002 0.000 0.286 198 V C 0.369 176.567 176.094 0.173 0.000 1.044 198 V CA -0.609 61.777 62.300 0.143 0.000 1.026 198 V CB -0.081 31.817 31.823 0.124 0.000 0.981 198 V HN 0.486 nan 8.190 nan 0.000 0.480 199 I N 1.879 122.502 120.570 0.088 0.000 2.647 199 I HA 1.088 5.256 4.170 -0.002 0.000 0.295 199 I C 0.111 176.135 176.117 -0.155 0.000 1.078 199 I CA -0.580 60.712 61.300 -0.014 0.000 1.048 199 I CB 2.063 40.059 38.000 -0.007 0.000 1.239 199 I HN 0.997 nan 8.210 nan 0.000 0.421 200 G N 2.361 111.073 108.800 -0.147 0.000 2.451 200 G HA2 0.543 4.502 3.960 -0.002 0.000 0.292 200 G HA3 0.543 4.502 3.960 -0.002 0.000 0.292 200 G C -0.911 173.842 174.900 -0.246 0.000 1.427 200 G CA -0.376 44.511 45.100 -0.355 0.000 0.792 200 G HN 0.955 nan 8.290 nan 0.000 0.498 201 G N -1.583 107.005 108.800 -0.352 0.000 2.491 201 G HA2 0.551 4.509 3.960 -0.002 0.000 0.242 201 G HA3 0.551 4.509 3.960 -0.002 0.000 0.242 201 G C 1.199 175.528 174.900 -0.951 0.000 1.266 201 G CA 1.058 45.686 45.100 -0.786 0.000 0.844 201 G HN 2.241 nan 8.290 nan 0.000 0.571 202 G N 0.769 108.827 108.800 -1.237 0.000 2.144 202 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 202 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 202 G C -0.053 174.524 174.900 -0.538 0.000 0.988 202 G CA 0.317 44.957 45.100 -0.766 0.000 0.659 202 G HN 0.962 nan 8.290 nan 0.000 0.522 203 D N -0.531 119.200 120.400 -1.115 0.000 2.381 203 D HA 0.530 5.169 4.640 -0.002 0.000 0.235 203 D C 0.814 176.543 176.300 -0.952 0.000 1.068 203 D CA -0.785 52.510 54.000 -1.175 0.000 0.832 203 D CB 0.336 39.973 40.800 -1.939 0.000 1.101 203 D HN 0.172 nan 8.370 nan 0.000 0.515 204 W N 2.730 123.860 121.300 -0.283 0.000 3.127 204 W HA 0.364 5.023 4.660 -0.002 0.000 0.344 204 W C 0.620 177.044 176.519 -0.158 0.000 1.151 204 W CA -0.583 56.653 57.345 -0.180 0.000 1.765 204 W CB 0.053 29.450 29.460 -0.104 0.000 1.085 204 W HN 0.471 nan 8.180 nan 0.000 0.596 205 A N 2.378 125.157 122.820 -0.069 0.000 2.632 205 A HA -0.050 4.268 4.320 -0.002 0.000 0.229 205 A C 0.715 178.261 177.584 -0.063 0.000 1.047 205 A CA 0.653 52.650 52.037 -0.067 0.000 0.754 205 A CB 0.221 19.146 19.000 -0.125 0.000 0.969 205 A HN -0.044 nan 8.150 nan 0.000 0.509 206 K N 1.418 121.795 120.400 -0.039 0.000 2.270 206 K HA 0.189 4.508 4.320 -0.002 0.000 0.276 206 K C 0.036 176.602 176.600 -0.056 0.000 1.023 206 K CA 0.002 56.269 56.287 -0.034 0.000 0.955 206 K CB 0.600 33.093 32.500 -0.012 0.000 0.975 206 K HN 0.747 nan 8.250 nan 0.000 0.471 207 D N 0.354 120.721 120.400 -0.054 0.000 2.978 207 D HA -0.191 4.448 4.640 -0.002 0.000 0.205 207 D C -0.143 176.113 176.300 -0.075 0.000 1.093 207 D CA 1.171 55.138 54.000 -0.056 0.000 1.006 207 D CB -0.375 40.403 40.800 -0.036 0.000 1.116 207 D HN 0.531 nan 8.370 nan 0.000 0.419 208 R N 0.218 120.657 120.500 -0.102 0.000 2.539 208 R HA 0.259 4.598 4.340 -0.002 0.000 0.275 208 R C 1.661 177.879 176.300 -0.136 0.000 1.077 208 R CA -0.650 55.383 56.100 -0.110 0.000 1.097 208 R CB 0.728 30.940 30.300 -0.147 0.000 1.018 208 R HN 0.004 nan 8.270 nan 0.000 0.483 209 L N 3.042 124.201 121.223 -0.106 0.000 1.955 209 L HA -0.226 4.113 4.340 -0.002 0.000 0.213 209 L C 1.940 178.645 176.870 -0.275 0.000 1.072 209 L CA 1.884 56.623 54.840 -0.167 0.000 0.755 209 L CB -0.287 41.695 42.059 -0.129 0.000 0.888 209 L HN 0.653 nan 8.230 nan 0.000 0.432 210 I N -0.159 120.237 120.570 -0.290 0.000 2.226 210 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 210 I C -0.133 175.727 176.117 -0.429 0.000 1.100 210 I CA 1.406 62.485 61.300 -0.369 0.000 1.374 210 I CB -2.591 35.210 38.000 -0.331 0.000 1.057 210 I HN 0.266 nan 8.210 nan 0.000 0.413 211 P HA -0.121 nan 4.420 nan 0.000 0.216 211 P C 1.190 178.282 177.300 -0.345 0.000 1.153 211 P CA 1.426 64.261 63.100 -0.442 0.000 0.848 211 P CB -0.006 31.449 31.700 -0.409 0.000 0.787 212 D N -0.731 119.500 120.400 -0.281 0.000 2.116 212 D HA -0.151 4.488 4.640 -0.002 0.000 0.193 212 D C 1.971 178.074 176.300 -0.328 0.000 0.998 212 D CA 1.054 54.914 54.000 -0.233 0.000 0.836 212 D CB -0.773 39.914 40.800 -0.188 0.000 0.951 212 D HN 0.156 nan 8.370 nan 0.000 0.449 213 I N 0.135 120.428 120.570 -0.462 0.000 2.202 213 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 213 I C 2.357 177.911 176.117 -0.939 0.000 1.091 213 I CA 0.601 61.452 61.300 -0.749 0.000 1.368 213 I CB -0.079 37.443 38.000 -0.797 0.000 1.058 213 I HN 0.013 nan 8.210 nan 0.000 0.410 214 L N 0.174 120.965 121.223 -0.720 0.000 2.083 214 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 214 L C 2.782 179.406 176.870 -0.410 0.000 1.083 214 L CA 1.028 55.443 54.840 -0.708 0.000 0.752 214 L CB -0.621 40.910 42.059 -0.880 0.000 0.899 214 L HN 0.283 nan 8.230 nan 0.000 0.433 215 R N 0.154 120.508 120.500 -0.243 0.000 2.066 215 R HA -0.110 4.228 4.340 -0.002 0.000 0.232 215 R C 2.224 178.510 176.300 -0.023 0.000 1.131 215 R CA 1.981 58.071 56.100 -0.018 0.000 0.955 215 R CB -0.365 29.946 30.300 0.019 0.000 0.851 215 R HN 0.257 nan 8.270 nan 0.000 0.432 216 S N 0.879 116.517 115.700 -0.103 0.000 2.356 216 S HA -0.080 4.389 4.470 -0.002 0.000 0.223 216 S C 1.819 176.475 174.600 0.094 0.000 1.032 216 S CA 1.188 59.390 58.200 0.002 0.000 1.005 216 S CB -0.390 62.815 63.200 0.007 0.000 0.867 216 S HN 0.202 nan 8.310 nan 0.000 0.449 217 F N 1.988 121.694 119.950 -0.408 0.000 2.091 217 F HA -0.092 4.434 4.527 -0.002 0.000 0.299 217 F C 2.483 178.026 175.800 -0.428 0.000 1.103 217 F CA 0.618 58.196 58.000 -0.703 0.000 1.228 217 F CB -1.312 36.708 39.000 -1.635 0.000 0.984 217 F HN 0.284 nan 8.300 nan 0.000 0.477 218 E N -0.082 120.070 120.200 -0.081 0.000 2.065 218 E HA -0.243 4.106 4.350 -0.002 0.000 0.201 218 E C 0.766 177.502 176.600 0.227 0.000 1.016 218 E CA 1.445 57.995 56.400 0.250 0.000 0.818 218 E CB -0.239 29.648 29.700 0.313 0.000 0.749 218 E HN 0.255 nan 8.360 nan 0.000 0.453 219 N N 1.743 120.530 118.700 0.145 0.000 2.597 219 N HA 0.023 4.762 4.740 -0.002 0.000 0.269 219 N C -0.806 174.759 175.510 0.091 0.000 1.204 219 N CA 0.029 53.148 53.050 0.115 0.000 0.947 219 N CB -0.198 38.346 38.487 0.095 0.000 1.258 219 N HN 0.148 nan 8.380 nan 0.000 0.508 220 N N 0.923 119.684 118.700 0.101 0.000 2.704 220 N HA -0.243 4.495 4.740 -0.002 0.000 0.259 220 N C -0.423 175.113 175.510 0.044 0.000 0.957 220 N CA 0.986 54.077 53.050 0.068 0.000 0.804 220 N CB -0.520 38.009 38.487 0.070 0.000 0.917 220 N HN 0.582 nan 8.380 nan 0.000 0.545 221 Q N -0.051 119.782 119.800 0.056 0.000 2.416 221 Q HA 0.335 4.674 4.340 -0.002 0.000 0.279 221 Q C -0.228 175.824 176.000 0.086 0.000 1.101 221 Q CA -0.772 55.065 55.803 0.055 0.000 0.830 221 Q CB 1.530 30.300 28.738 0.054 0.000 1.402 221 Q HN 0.240 nan 8.270 nan 0.000 0.445 222 Q N 0.165 120.011 119.800 0.077 0.000 2.259 222 Q HA 0.469 4.808 4.340 -0.002 0.000 0.246 222 Q C -0.611 175.478 176.000 0.147 0.000 0.920 222 Q CA -0.550 55.330 55.803 0.128 0.000 0.895 222 Q CB 1.615 30.403 28.738 0.082 0.000 1.220 222 Q HN 0.322 nan 8.270 nan 0.000 0.439 223 V N 3.419 123.464 119.914 0.217 0.000 2.607 223 V HA 0.320 4.439 4.120 -0.002 0.000 0.289 223 V C -0.502 175.674 176.094 0.137 0.000 1.053 223 V CA -0.494 61.862 62.300 0.094 0.000 0.996 223 V CB 0.694 32.476 31.823 -0.069 0.000 0.995 223 V HN 0.710 nan 8.190 nan 0.000 0.476 224 I N 7.672 128.282 120.570 0.066 0.000 2.291 224 I HA 0.296 4.465 4.170 -0.002 0.000 0.292 224 I C -0.212 175.934 176.117 0.049 0.000 1.064 224 I CA -0.353 60.997 61.300 0.084 0.000 1.269 224 I CB 0.922 38.952 38.000 0.050 0.000 1.418 224 I HN 0.405 nan 8.210 nan 0.000 0.485 225 I N 7.585 128.218 120.570 0.106 0.000 2.337 225 I HA 0.157 4.326 4.170 -0.002 0.000 0.291 225 I C 1.396 177.520 176.117 0.013 0.000 1.046 225 I CA -0.045 61.249 61.300 -0.009 0.000 1.324 225 I CB 1.135 39.044 38.000 -0.151 0.000 1.409 225 I HN 0.684 nan 8.210 nan 0.000 0.494 226 R N 4.311 124.794 120.500 -0.028 0.000 2.156 226 R HA 0.192 4.531 4.340 -0.002 0.000 0.207 226 R C 0.031 176.319 176.300 -0.020 0.000 1.040 226 R CA 0.425 56.520 56.100 -0.009 0.000 1.013 226 R CB 0.168 30.465 30.300 -0.006 0.000 0.931 226 R HN 0.455 nan 8.270 nan 0.000 0.465 227 N N 0.899 119.568 118.700 -0.053 0.000 2.726 227 N HA 0.153 4.892 4.740 -0.002 0.000 0.253 227 N C -2.362 173.074 175.510 -0.123 0.000 1.530 227 N CA -1.206 51.814 53.050 -0.049 0.000 0.772 227 N CB 1.829 40.321 38.487 0.009 0.000 1.220 227 N HN -0.025 nan 8.380 nan 0.000 0.508 228 P HA -0.124 nan 4.420 nan 0.000 0.217 228 P C 0.454 177.478 177.300 -0.460 0.000 1.148 228 P CA 1.376 64.167 63.100 -0.516 0.000 0.828 228 P CB 0.044 31.276 31.700 -0.781 0.000 0.783 229 Y N -1.335 118.984 120.300 0.031 0.000 2.524 229 Y HA 0.254 4.803 4.550 -0.002 0.000 0.266 229 Y C 1.210 177.171 175.900 0.100 0.000 1.180 229 Y CA -0.499 57.643 58.100 0.069 0.000 1.244 229 Y CB -0.186 38.302 38.460 0.046 0.000 1.125 229 Y HN -0.195 nan 8.280 nan 0.000 0.524 230 S N 0.986 116.790 115.700 0.173 0.000 2.603 230 S HA 0.452 4.920 4.470 -0.002 0.000 0.268 230 S C -0.136 174.639 174.600 0.292 0.000 1.317 230 S CA -0.312 57.998 58.200 0.184 0.000 1.012 230 S CB 0.812 64.091 63.200 0.132 0.000 0.926 230 S HN 0.141 nan 8.310 nan 0.000 0.539 231 I N 1.922 122.664 120.570 0.286 0.000 2.569 231 I HA 0.559 4.728 4.170 -0.002 0.000 0.296 231 I C -0.113 175.985 176.117 -0.031 0.000 1.028 231 I CA -0.739 60.712 61.300 0.253 0.000 1.082 231 I CB 1.486 39.678 38.000 0.320 0.000 1.264 231 I HN 0.339 nan 8.210 nan 0.000 0.429 232 R N 4.785 125.001 120.500 -0.473 0.000 2.799 232 R HA 0.441 4.780 4.340 -0.002 0.000 0.270 232 R C -2.733 172.993 176.300 -0.957 0.000 1.010 232 R CA -2.293 53.254 56.100 -0.921 0.000 0.916 232 R CB 1.495 30.676 30.300 -1.865 0.000 1.228 232 R HN 0.128 nan 8.270 nan 0.000 0.469 233 P HA 0.163 nan 4.420 nan 0.000 0.219 233 P C -0.692 176.518 177.300 -0.150 0.000 1.832 233 P CA -0.519 62.443 63.100 -0.230 0.000 1.014 233 P CB -0.577 31.107 31.700 -0.027 0.000 1.939 234 W N 2.681 124.037 121.300 0.092 0.000 2.343 234 W HA 0.151 4.810 4.660 -0.002 0.000 0.337 234 W C 0.956 177.540 176.519 0.108 0.000 1.320 234 W CA 0.060 57.455 57.345 0.083 0.000 1.290 234 W CB -0.033 29.467 29.460 0.067 0.000 1.206 234 W HN 0.318 nan 8.180 nan 0.000 0.565 235 Q N 1.447 121.442 119.800 0.326 0.000 2.386 235 Q HA 0.170 4.509 4.340 -0.002 0.000 0.274 235 Q C -0.787 175.333 176.000 0.200 0.000 1.011 235 Q CA -1.197 54.767 55.803 0.267 0.000 0.867 235 Q CB 1.292 30.177 28.738 0.245 0.000 1.409 235 Q HN 0.528 nan 8.270 nan 0.000 0.395 236 H N 2.178 121.340 119.070 0.154 0.000 3.094 236 H HA -0.047 4.508 4.556 -0.002 0.000 0.320 236 H C 1.048 176.315 175.328 -0.101 0.000 1.000 236 H CA 1.379 57.466 56.048 0.064 0.000 1.413 236 H CB 1.598 31.485 29.762 0.209 0.000 1.405 236 H HN 0.692 nan 8.280 nan 0.000 0.586 237 V N 6.350 126.004 119.914 -0.434 0.000 2.439 237 V HA -0.277 3.842 4.120 -0.002 0.000 0.253 237 V C 2.292 178.154 176.094 -0.386 0.000 1.074 237 V CA 2.089 64.115 62.300 -0.456 0.000 1.076 237 V CB -0.419 30.866 31.823 -0.897 0.000 0.664 237 V HN 0.736 nan 8.190 nan 0.000 0.461 238 L N -0.341 120.748 121.223 -0.223 0.000 2.275 238 L HA -0.077 4.262 4.340 -0.002 0.000 0.215 238 L C 2.635 179.184 176.870 -0.535 0.000 1.119 238 L CA 1.170 55.703 54.840 -0.512 0.000 0.790 238 L CB -0.660 40.778 42.059 -1.035 0.000 0.919 238 L HN 0.406 nan 8.230 nan 0.000 0.443 239 E N 0.726 120.756 120.200 -0.284 0.000 2.017 239 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 239 E C -0.444 176.181 176.600 0.042 0.000 0.997 239 E CA 1.447 57.863 56.400 0.027 0.000 0.804 239 E CB -1.456 28.390 29.700 0.243 0.000 0.757 239 E HN 0.447 nan 8.360 nan 0.000 0.448 240 P HA -0.088 nan 4.420 nan 0.000 0.217 240 P C 1.932 178.561 177.300 -1.118 0.000 1.151 240 P CA 0.943 63.717 63.100 -0.542 0.000 0.828 240 P CB -0.165 31.296 31.700 -0.399 0.000 0.788 241 L N 0.444 121.133 121.223 -0.889 0.000 2.013 241 L HA -0.229 4.109 4.340 -0.002 0.000 0.212 241 L C 2.839 179.289 176.870 -0.700 0.000 1.073 241 L CA 2.550 56.894 54.840 -0.827 0.000 0.753 241 L CB -1.379 40.480 42.059 -0.334 0.000 0.890 241 L HN 0.159 nan 8.230 nan 0.000 0.432 242 S N -0.234 115.182 115.700 -0.473 0.000 2.370 242 S HA -0.156 4.313 4.470 -0.002 0.000 0.226 242 S C 2.057 176.425 174.600 -0.387 0.000 1.033 242 S CA 1.159 59.161 58.200 -0.330 0.000 1.011 242 S CB -1.159 62.168 63.200 0.212 0.000 0.852 242 S HN 0.459 nan 8.310 nan 0.000 0.457 243 G N 0.568 108.893 108.800 -0.792 0.000 2.421 243 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.216 243 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.216 243 G C 1.297 175.536 174.900 -1.102 0.000 1.171 243 G CA 0.958 44.966 45.100 -1.820 0.000 0.775 243 G HN 0.549 nan 8.290 nan 0.000 0.543 244 Y N 0.622 120.420 120.300 -0.837 0.000 2.207 244 Y HA 0.006 4.555 4.550 -0.002 0.000 0.287 244 Y C 2.698 178.554 175.900 -0.073 0.000 1.156 244 Y CA -0.093 57.839 58.100 -0.281 0.000 1.182 244 Y CB -0.904 37.492 38.460 -0.106 0.000 0.979 244 Y HN 0.166 nan 8.280 nan 0.000 0.521 245 I N -1.281 119.230 120.570 -0.098 0.000 2.286 245 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 245 I C 2.266 178.426 176.117 0.072 0.000 1.104 245 I CA 0.683 61.966 61.300 -0.028 0.000 1.397 245 I CB -0.414 37.290 38.000 -0.493 0.000 1.072 245 I HN -0.054 nan 8.210 nan 0.000 0.417 246 V N 0.924 120.765 119.914 -0.122 0.000 2.343 246 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 246 V C 2.528 178.482 176.094 -0.234 0.000 1.051 246 V CA 2.051 64.258 62.300 -0.154 0.000 1.036 246 V CB -0.508 31.234 31.823 -0.136 0.000 0.654 246 V HN 0.470 nan 8.190 nan 0.000 0.451 247 V N -0.905 118.873 119.914 -0.228 0.000 2.427 247 V HA -0.102 4.017 4.120 -0.002 0.000 0.248 247 V C 2.475 178.470 176.094 -0.165 0.000 1.051 247 V CA 1.791 63.923 62.300 -0.279 0.000 1.048 247 V CB -1.335 30.335 31.823 -0.255 0.000 0.666 247 V HN 0.376 nan 8.190 nan 0.000 0.456 248 A N -0.135 122.684 122.820 -0.002 0.000 1.940 248 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 248 A C 2.232 179.745 177.584 -0.119 0.000 1.176 248 A CA 2.169 54.234 52.037 0.047 0.000 0.631 248 A CB -0.667 18.541 19.000 0.346 0.000 0.814 248 A HN 0.679 nan 8.150 nan 0.000 0.446 249 Q N -0.848 118.742 119.800 -0.349 0.000 2.030 249 Q HA -0.200 4.139 4.340 -0.002 0.000 0.204 249 Q C 2.424 178.127 176.000 -0.497 0.000 0.986 249 Q CA 1.656 56.927 55.803 -0.887 0.000 0.843 249 Q CB -0.196 28.078 28.738 -0.772 0.000 0.904 249 Q HN 0.484 nan 8.270 nan 0.000 0.420 250 R N 0.389 120.639 120.500 -0.417 0.000 2.081 250 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 250 R C 2.293 178.510 176.300 -0.137 0.000 1.131 250 R CA 1.075 56.919 56.100 -0.428 0.000 0.960 250 R CB -0.782 28.906 30.300 -1.020 0.000 0.856 250 R HN 0.330 nan 8.270 nan 0.000 0.436 251 L N -0.610 120.565 121.223 -0.080 0.000 2.141 251 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 251 L C 2.361 179.280 176.870 0.081 0.000 1.094 251 L CA 1.010 55.882 54.840 0.053 0.000 0.763 251 L CB -0.503 41.570 42.059 0.024 0.000 0.908 251 L HN 0.089 nan 8.230 nan 0.000 0.437 252 Y N 0.951 121.238 120.300 -0.022 0.000 2.128 252 Y HA -0.334 4.215 4.550 -0.002 0.000 0.284 252 Y C 2.852 178.819 175.900 0.110 0.000 1.154 252 Y CA 2.338 60.479 58.100 0.068 0.000 1.149 252 Y CB -0.074 38.478 38.460 0.154 0.000 0.976 252 Y HN 0.300 nan 8.280 nan 0.000 0.505 253 T N -3.315 111.396 114.554 0.260 0.000 3.040 253 T HA 0.105 4.454 4.350 -0.002 0.000 0.252 253 T C 0.493 175.321 174.700 0.213 0.000 1.064 253 T CA 0.407 62.640 62.100 0.222 0.000 1.110 253 T CB 0.021 69.010 68.868 0.201 0.000 0.921 253 T HN 0.322 nan 8.240 nan 0.000 0.480 254 E N 1.206 121.538 120.200 0.220 0.000 3.896 254 E HA 0.423 4.772 4.350 -0.002 0.000 0.217 254 E C 1.215 177.898 176.600 0.139 0.000 1.150 254 E CA -0.577 55.963 56.400 0.233 0.000 1.338 254 E CB 0.642 30.552 29.700 0.350 0.000 1.242 254 E HN 0.387 nan 8.360 nan 0.000 0.435 255 G N 1.801 110.558 108.800 -0.072 0.000 2.586 255 G HA2 -0.394 3.564 3.960 -0.002 0.000 0.218 255 G HA3 -0.394 3.564 3.960 -0.002 0.000 0.218 255 G C 1.600 176.223 174.900 -0.460 0.000 1.216 255 G CA 1.138 46.027 45.100 -0.352 0.000 0.786 255 G HN 0.464 nan 8.290 nan 0.000 0.583 256 A N 0.652 122.960 122.820 -0.853 0.000 1.884 256 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 256 A C 2.264 179.719 177.584 -0.215 0.000 1.197 256 A CA 2.546 54.323 52.037 -0.434 0.000 0.637 256 A CB -0.626 18.220 19.000 -0.258 0.000 0.827 256 A HN 0.430 nan 8.150 nan 0.000 0.450 257 K N -1.707 118.558 120.400 -0.225 0.000 2.103 257 K HA -0.129 4.189 4.320 -0.002 0.000 0.207 257 K C 0.810 177.088 176.600 -0.537 0.000 1.048 257 K CA 1.702 57.749 56.287 -0.400 0.000 0.930 257 K CB -0.202 31.953 32.500 -0.575 0.000 0.716 257 K HN 0.520 nan 8.250 nan 0.000 0.444 258 F N -0.155 119.857 119.950 0.103 0.000 2.653 258 F HA 0.178 4.704 4.527 -0.002 0.000 0.304 258 F C 0.856 176.845 175.800 0.316 0.000 1.092 258 F CA -0.405 57.769 58.000 0.290 0.000 1.279 258 F CB 0.772 39.864 39.000 0.154 0.000 1.044 258 F HN -0.191 nan 8.300 nan 0.000 0.564 259 S N 2.284 118.113 115.700 0.215 0.000 4.120 259 S HA 0.158 4.627 4.470 -0.002 0.000 0.215 259 S C 0.033 174.693 174.600 0.101 0.000 1.347 259 S CA -0.073 58.211 58.200 0.140 0.000 0.889 259 S CB -1.111 62.106 63.200 0.030 0.000 1.585 259 S HN 0.587 nan 8.310 nan 0.000 0.447 260 E N 1.003 121.293 120.200 0.150 0.000 2.269 260 E HA 0.554 4.902 4.350 -0.002 0.000 0.243 260 E C -0.195 176.322 176.600 -0.139 0.000 1.114 260 E CA -1.468 54.894 56.400 -0.064 0.000 0.896 260 E CB 0.117 29.668 29.700 -0.249 0.000 1.811 260 E HN 0.288 nan 8.360 nan 0.000 0.472 261 G N -0.101 108.491 108.800 -0.348 0.000 2.367 261 G HA2 0.535 4.494 3.960 -0.002 0.000 0.314 261 G HA3 0.535 4.494 3.960 -0.002 0.000 0.314 261 G C -1.729 172.821 174.900 -0.583 0.000 1.130 261 G CA -0.587 44.344 45.100 -0.282 0.000 0.864 261 G HN 0.325 nan 8.290 nan 0.000 0.486 262 W N 0.667 121.888 121.300 -0.133 0.000 2.957 262 W HA 0.374 5.033 4.660 -0.002 0.000 0.336 262 W C -0.473 175.761 176.519 -0.475 0.000 1.087 262 W CA -0.931 56.218 57.345 -0.327 0.000 1.235 262 W CB 1.888 31.075 29.460 -0.454 0.000 1.399 262 W HN 0.281 nan 8.180 nan 0.000 0.480 263 N N 2.191 120.752 118.700 -0.232 0.000 2.498 263 N HA 0.485 5.223 4.740 -0.002 0.000 0.287 263 N C -1.402 173.791 175.510 -0.528 0.000 1.097 263 N CA -0.349 52.590 53.050 -0.185 0.000 0.973 263 N CB 0.857 39.364 38.487 0.033 0.000 1.153 263 N HN 0.254 nan 8.380 nan 0.000 0.472 264 F N 0.380 120.349 119.950 0.031 0.000 2.513 264 F HA 0.543 5.069 4.527 -0.002 0.000 0.358 264 F C 0.879 176.724 175.800 0.076 0.000 1.118 264 F CA -0.678 57.209 58.000 -0.189 0.000 1.037 264 F CB 1.673 40.414 39.000 -0.432 0.000 1.276 264 F HN 0.426 nan 8.300 nan 0.000 0.446 265 G N 2.568 111.604 108.800 0.395 0.000 2.949 265 G HA2 0.740 4.699 3.960 -0.002 0.000 0.285 265 G HA3 0.740 4.699 3.960 -0.002 0.000 0.285 265 G C -3.163 171.989 174.900 0.421 0.000 1.395 265 G CA -1.728 43.578 45.100 0.345 0.000 0.901 265 G HN 0.150 nan 8.290 nan 0.000 0.519 266 P HA 0.302 nan 4.420 nan 0.000 0.277 266 P C -0.457 176.959 177.300 0.193 0.000 1.271 266 P CA -0.550 62.696 63.100 0.243 0.000 0.795 266 P CB 0.853 32.676 31.700 0.206 0.000 1.101 267 R N 0.248 120.837 120.500 0.149 0.000 2.594 267 R HA 0.041 4.380 4.340 -0.002 0.000 0.272 267 R C 0.949 177.307 176.300 0.097 0.000 1.074 267 R CA -0.132 56.036 56.100 0.115 0.000 1.105 267 R CB -0.297 30.054 30.300 0.085 0.000 1.008 267 R HN 0.512 nan 8.270 nan 0.000 0.472 268 D N 1.865 122.313 120.400 0.080 0.000 2.172 268 D HA -0.227 4.412 4.640 -0.002 0.000 0.196 268 D C 1.593 177.917 176.300 0.039 0.000 0.999 268 D CA 1.854 55.888 54.000 0.057 0.000 0.856 268 D CB 0.318 41.144 40.800 0.042 0.000 0.934 268 D HN 0.658 nan 8.370 nan 0.000 0.453 269 E N 0.030 120.251 120.200 0.034 0.000 2.338 269 E HA -0.184 4.164 4.350 -0.002 0.000 0.197 269 E C 0.811 177.410 176.600 -0.001 0.000 1.007 269 E CA 0.944 57.349 56.400 0.008 0.000 0.849 269 E CB -0.228 29.477 29.700 0.008 0.000 0.774 269 E HN 0.418 nan 8.360 nan 0.000 0.506 270 D N 1.230 121.660 120.400 0.050 0.000 2.349 270 D HA 0.109 4.747 4.640 -0.002 0.000 0.215 270 D C 0.246 176.639 176.300 0.155 0.000 1.016 270 D CA 0.632 54.683 54.000 0.086 0.000 0.870 270 D CB 0.214 41.102 40.800 0.148 0.000 0.917 270 D HN 0.260 nan 8.370 nan 0.000 0.524 271 A N 1.526 124.410 122.820 0.106 0.000 3.037 271 A HA 0.116 4.435 4.320 -0.002 0.000 0.272 271 A C 0.642 178.309 177.584 0.138 0.000 1.723 271 A CA -0.204 51.901 52.037 0.113 0.000 1.413 271 A CB -0.287 18.737 19.000 0.041 0.000 1.112 271 A HN -0.127 nan 8.150 nan 0.000 0.606 272 K N 0.471 121.028 120.400 0.262 0.000 2.177 272 K HA 0.465 4.784 4.320 -0.002 0.000 0.238 272 K C 0.549 177.414 176.600 0.441 0.000 1.015 272 K CA -0.332 56.036 56.287 0.136 0.000 0.922 272 K CB 0.712 32.982 32.500 -0.384 0.000 1.127 272 K HN 0.556 nan 8.250 nan 0.000 0.469 273 T N -2.705 112.025 114.554 0.294 0.000 2.849 273 T HA 0.098 4.446 4.350 -0.002 0.000 0.284 273 T C 1.619 176.463 174.700 0.241 0.000 1.004 273 T CA -0.846 61.452 62.100 0.329 0.000 1.021 273 T CB 0.804 69.818 68.868 0.244 0.000 1.013 273 T HN 0.179 nan 8.240 nan 0.000 0.527 274 V N 1.112 121.136 119.914 0.182 0.000 2.252 274 V HA -0.204 3.915 4.120 -0.002 0.000 0.249 274 V C 2.847 178.787 176.094 -0.257 0.000 1.056 274 V CA 2.540 64.801 62.300 -0.065 0.000 1.022 274 V CB -1.096 30.695 31.823 -0.053 0.000 0.641 274 V HN 1.108 nan 8.190 nan 0.000 0.445 275 E N -0.231 119.820 120.200 -0.249 0.000 2.070 275 E HA -0.320 4.029 4.350 -0.002 0.000 0.197 275 E C 2.094 178.576 176.600 -0.196 0.000 1.004 275 E CA 2.092 58.283 56.400 -0.347 0.000 0.805 275 E CB -0.367 29.196 29.700 -0.229 0.000 0.744 275 E HN 0.582 nan 8.360 nan 0.000 0.451 276 F N 0.845 120.703 119.950 -0.155 0.000 2.095 276 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 276 F C 1.936 177.626 175.800 -0.184 0.000 1.104 276 F CA 1.759 59.696 58.000 -0.106 0.000 1.232 276 F CB -0.199 38.772 39.000 -0.049 0.000 0.987 276 F HN 0.040 nan 8.300 nan 0.000 0.475 277 I N -0.510 119.995 120.570 -0.108 0.000 2.142 277 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 277 I C 2.542 178.425 176.117 -0.389 0.000 1.078 277 I CA 1.434 62.552 61.300 -0.302 0.000 1.343 277 I CB -0.682 37.008 38.000 -0.516 0.000 1.046 277 I HN 0.151 nan 8.210 nan 0.000 0.405 278 V N 0.729 120.372 119.914 -0.451 0.000 2.332 278 V HA -0.328 3.790 4.120 -0.002 0.000 0.248 278 V C 2.020 177.958 176.094 -0.261 0.000 1.055 278 V CA 2.400 64.424 62.300 -0.461 0.000 1.038 278 V CB -0.470 30.861 31.823 -0.820 0.000 0.651 278 V HN 0.417 nan 8.190 nan 0.000 0.450 279 D N -0.246 119.996 120.400 -0.264 0.000 2.123 279 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 279 D C 2.165 178.387 176.300 -0.129 0.000 0.992 279 D CA 1.519 55.478 54.000 -0.068 0.000 0.833 279 D CB -0.225 40.537 40.800 -0.063 0.000 0.954 279 D HN 0.358 nan 8.370 nan 0.000 0.455 280 K N 0.097 120.300 120.400 -0.329 0.000 2.057 280 K HA -0.030 4.289 4.320 -0.002 0.000 0.206 280 K C 1.952 178.505 176.600 -0.078 0.000 1.050 280 K CA 0.807 56.922 56.287 -0.287 0.000 0.935 280 K CB -0.279 31.911 32.500 -0.516 0.000 0.715 280 K HN -0.012 nan 8.250 nan 0.000 0.439 281 M N 0.141 119.708 119.600 -0.055 0.000 2.080 281 M HA -0.158 4.320 4.480 -0.002 0.000 0.260 281 M C 2.158 178.667 176.300 0.347 0.000 1.068 281 M CA 1.278 56.639 55.300 0.102 0.000 1.109 281 M CB -0.904 31.671 32.600 -0.041 0.000 1.342 281 M HN -0.008 nan 8.290 nan 0.000 0.405 282 V N 0.209 120.322 119.914 0.332 0.000 2.282 282 V HA -0.327 3.792 4.120 -0.002 0.000 0.249 282 V C 2.441 178.620 176.094 0.142 0.000 1.057 282 V CA 2.405 64.855 62.300 0.251 0.000 1.032 282 V CB -1.090 30.867 31.823 0.223 0.000 0.645 282 V HN 0.500 nan 8.190 nan 0.000 0.447 283 T N -0.090 114.524 114.554 0.100 0.000 2.708 283 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 283 T C 1.861 176.609 174.700 0.080 0.000 1.037 283 T CA 1.559 63.694 62.100 0.058 0.000 1.146 283 T CB -0.277 68.598 68.868 0.011 0.000 0.865 283 T HN 0.283 nan 8.240 nan 0.000 0.435 284 L N -0.457 120.835 121.223 0.116 0.000 2.046 284 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 284 L C 2.514 179.488 176.870 0.174 0.000 1.077 284 L CA 1.361 56.276 54.840 0.124 0.000 0.747 284 L CB -0.377 41.769 42.059 0.146 0.000 0.896 284 L HN 0.509 nan 8.230 nan 0.000 0.432 285 W N 0.552 121.902 121.300 0.083 0.000 2.418 285 W HA -0.021 4.638 4.660 -0.002 0.000 0.319 285 W C 1.379 177.889 176.519 -0.016 0.000 1.183 285 W CA 2.016 59.408 57.345 0.078 0.000 1.327 285 W CB -0.147 29.386 29.460 0.122 0.000 1.163 285 W HN 0.302 nan 8.180 nan 0.000 0.479 286 G N 0.829 109.737 108.800 0.179 0.000 2.488 286 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.237 286 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.237 286 G C -0.131 174.820 174.900 0.086 0.000 1.209 286 G CA 0.080 45.208 45.100 0.047 0.000 0.929 286 G HN 0.316 nan 8.290 nan 0.000 0.578 287 D N 1.765 122.177 120.400 0.021 0.000 2.956 287 D HA -0.132 4.507 4.640 -0.002 0.000 0.206 287 D C 0.789 177.121 176.300 0.053 0.000 1.269 287 D CA 1.834 55.858 54.000 0.039 0.000 0.694 287 D CB -0.879 39.944 40.800 0.039 0.000 0.910 287 D HN 0.991 nan 8.370 nan 0.000 0.389 288 D N -3.330 117.065 120.400 -0.008 0.000 2.439 288 D HA -0.219 4.420 4.640 -0.002 0.000 0.172 288 D C 0.751 176.972 176.300 -0.132 0.000 1.026 288 D CA 1.434 55.406 54.000 -0.048 0.000 1.043 288 D CB -1.664 39.120 40.800 -0.026 0.000 1.098 288 D HN 0.782 nan 8.370 nan 0.000 0.467 289 A N 0.617 123.294 122.820 -0.238 0.000 2.615 289 A HA 0.293 4.612 4.320 -0.002 0.000 0.240 289 A C 0.720 178.091 177.584 -0.354 0.000 1.003 289 A CA 1.795 53.442 52.037 -0.650 0.000 0.778 289 A CB 0.191 18.463 19.000 -1.214 0.000 0.907 289 A HN 0.624 nan 8.150 nan 0.000 0.507 290 S N 3.030 118.587 115.700 -0.237 0.000 2.588 290 S HA 0.783 5.252 4.470 -0.002 0.000 0.269 290 S C -1.012 173.723 174.600 0.225 0.000 1.157 290 S CA -0.259 57.932 58.200 -0.015 0.000 0.824 290 S CB 0.907 64.054 63.200 -0.088 0.000 1.126 290 S HN 1.523 nan 8.310 nan 0.000 0.464 291 W N 2.600 123.929 121.300 0.047 0.000 3.017 291 W HA 0.839 5.498 4.660 -0.002 0.000 0.341 291 W C -2.010 174.514 176.519 0.008 0.000 1.180 291 W CA -1.076 56.300 57.345 0.052 0.000 1.097 291 W CB 0.836 30.320 29.460 0.040 0.000 1.468 291 W HN 0.842 nan 8.180 nan 0.000 0.584 292 L N 2.153 123.571 121.223 0.325 0.000 2.472 292 L HA 0.618 4.956 4.340 -0.002 0.000 0.260 292 L C -1.791 175.230 176.870 0.252 0.000 0.963 292 L CA -0.740 54.134 54.840 0.057 0.000 0.829 292 L CB 1.939 44.004 42.059 0.010 0.000 1.348 292 L HN 0.451 nan 8.230 nan 0.000 0.408 293 L N 3.274 124.572 121.223 0.125 0.000 2.380 293 L HA 0.508 4.846 4.340 -0.002 0.000 0.273 293 L C -0.304 176.625 176.870 0.099 0.000 1.138 293 L CA 0.699 55.654 54.840 0.191 0.000 0.832 293 L CB 0.711 42.856 42.059 0.143 0.000 1.124 293 L HN 0.901 nan 8.230 nan 0.000 0.454 300 H N 2.850 121.815 119.070 -0.176 0.000 3.192 300 H HA 0.087 4.641 4.556 -0.002 0.000 0.295 300 H C -0.570 174.754 175.328 -0.008 0.000 0.943 300 H CA 1.347 57.327 56.048 -0.114 0.000 1.416 300 H CB 0.706 30.296 29.762 -0.286 0.000 1.434 300 H HN 0.368 nan 8.280 nan 0.000 0.565 301 E N 2.498 122.198 120.200 -0.833 0.000 2.317 301 E HA 0.483 4.832 4.350 -0.002 0.000 0.270 301 E C -0.859 175.212 176.600 -0.882 0.000 0.885 301 E CA -1.151 54.916 56.400 -0.554 0.000 0.760 301 E CB 1.956 31.517 29.700 -0.232 0.000 1.227 301 E HN 0.731 nan 8.360 nan 0.000 0.434 302 A N 2.140 124.667 122.820 -0.489 0.000 2.462 302 A HA 0.082 4.401 4.320 -0.002 0.000 0.243 302 A C 0.277 177.649 177.584 -0.353 0.000 1.076 302 A CA -0.005 51.783 52.037 -0.416 0.000 0.773 302 A CB 0.136 19.049 19.000 -0.145 0.000 1.010 302 A HN 0.680 nan 8.150 nan 0.000 0.493 303 H N 1.102 120.019 119.070 -0.254 0.000 2.329 303 H HA 0.056 4.611 4.556 -0.002 0.000 0.306 303 H C -0.317 174.816 175.328 -0.326 0.000 1.062 303 H CA 1.354 57.171 56.048 -0.384 0.000 1.364 303 H CB -0.223 29.123 29.762 -0.694 0.000 1.409 303 H HN 0.724 nan 8.280 nan 0.000 0.519 304 Y N 0.068 120.474 120.300 0.175 0.000 2.352 304 Y HA 0.423 4.971 4.550 -0.002 0.000 0.339 304 Y C -0.566 175.412 175.900 0.130 0.000 0.992 304 Y CA -1.121 57.060 58.100 0.134 0.000 1.100 304 Y CB 2.124 40.673 38.460 0.149 0.000 1.192 304 Y HN -0.069 nan 8.280 nan 0.000 0.458 305 L N 4.776 126.164 121.223 0.275 0.000 2.541 305 L HA 0.508 4.847 4.340 -0.002 0.000 0.266 305 L C -1.522 175.442 176.870 0.157 0.000 0.966 305 L CA -0.765 54.209 54.840 0.223 0.000 0.871 305 L CB 1.183 43.307 42.059 0.108 0.000 1.232 305 L HN 0.596 nan 8.230 nan 0.000 0.408 306 K N 4.918 125.451 120.400 0.221 0.000 2.443 306 K HA 0.720 5.039 4.320 -0.002 0.000 0.251 306 K C -1.586 175.125 176.600 0.184 0.000 0.972 306 K CA -0.879 55.488 56.287 0.134 0.000 0.833 306 K CB 2.794 35.337 32.500 0.073 0.000 1.317 306 K HN 0.478 nan 8.250 nan 0.000 0.441 307 L N 1.309 122.617 121.223 0.142 0.000 2.362 307 L HA 0.298 4.637 4.340 -0.002 0.000 0.275 307 L C -0.615 176.316 176.870 0.101 0.000 0.998 307 L CA -0.876 54.053 54.840 0.147 0.000 0.820 307 L CB 1.811 43.974 42.059 0.174 0.000 1.270 307 L HN 0.589 nan 8.230 nan 0.000 0.415 308 D N 2.001 122.437 120.400 0.060 0.000 2.295 308 D HA 0.146 4.785 4.640 -0.002 0.000 0.248 308 D C -0.150 176.196 176.300 0.077 0.000 1.154 308 D CA -0.317 53.713 54.000 0.049 0.000 0.857 308 D CB 1.523 42.321 40.800 -0.004 0.000 1.117 308 D HN 0.551 nan 8.370 nan 0.000 0.468 309 C N 2.900 122.271 119.300 0.118 0.000 2.668 309 C HA 0.150 4.608 4.460 -0.002 0.000 0.301 309 C C 2.214 177.302 174.990 0.163 0.000 1.351 309 C CA -0.441 58.672 59.018 0.159 0.000 1.757 309 C CB -1.330 26.575 27.740 0.275 0.000 2.179 309 C HN 0.578 nan 8.230 nan 0.000 0.586 310 S N 1.508 117.277 115.700 0.114 0.000 2.383 310 S HA -0.215 4.253 4.470 -0.002 0.000 0.229 310 S C 2.097 176.776 174.600 0.132 0.000 1.030 310 S CA 1.318 59.585 58.200 0.111 0.000 1.002 310 S CB -0.133 63.107 63.200 0.068 0.000 0.829 310 S HN 0.779 nan 8.310 nan 0.000 0.467 311 K N 1.388 121.861 120.400 0.122 0.000 2.026 311 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 311 K C 2.238 179.063 176.600 0.375 0.000 1.048 311 K CA 1.296 57.683 56.287 0.167 0.000 0.929 311 K CB -0.344 32.167 32.500 0.019 0.000 0.713 311 K HN 0.316 nan 8.250 nan 0.000 0.439 312 A N 1.251 124.291 122.820 0.367 0.000 1.930 312 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 312 A C 1.680 179.432 177.584 0.279 0.000 1.175 312 A CA 1.711 53.974 52.037 0.377 0.000 0.627 312 A CB -0.731 18.416 19.000 0.246 0.000 0.815 312 A HN 0.532 nan 8.150 nan 0.000 0.443 313 N N -0.313 118.509 118.700 0.202 0.000 2.043 313 N HA -0.185 4.554 4.740 -0.002 0.000 0.193 313 N C 1.799 177.351 175.510 0.070 0.000 1.037 313 N CA 1.893 54.932 53.050 -0.018 0.000 0.851 313 N CB -0.268 38.261 38.487 0.070 0.000 1.027 313 N HN 0.351 nan 8.380 nan 0.000 0.422 314 M N 0.935 120.631 119.600 0.159 0.000 2.098 314 M HA -0.069 4.410 4.480 -0.002 0.000 0.262 314 M C 1.984 178.406 176.300 0.202 0.000 1.072 314 M CA 1.568 56.971 55.300 0.171 0.000 1.133 314 M CB -1.366 31.324 32.600 0.149 0.000 1.344 314 M HN 0.163 nan 8.290 nan 0.000 0.414 315 Q N -0.004 119.961 119.800 0.274 0.000 2.123 315 Q HA 0.045 4.384 4.340 -0.002 0.000 0.199 315 Q C 2.053 178.257 176.000 0.340 0.000 0.966 315 Q CA 0.973 56.997 55.803 0.369 0.000 0.845 315 Q CB 0.007 29.045 28.738 0.499 0.000 0.907 315 Q HN 0.449 nan 8.270 nan 0.000 0.439 316 L N -1.098 120.246 121.223 0.202 0.000 2.590 316 L HA 0.251 4.590 4.340 -0.002 0.000 0.227 316 L C 0.887 177.800 176.870 0.073 0.000 1.099 316 L CA 0.206 55.053 54.840 0.012 0.000 0.872 316 L CB 0.389 42.353 42.059 -0.157 0.000 1.088 316 L HN 0.385 nan 8.230 nan 0.000 0.479 317 G N 0.318 109.189 108.800 0.118 0.000 2.246 317 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.273 317 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.273 317 G C -0.329 174.585 174.900 0.024 0.000 1.055 317 G CA 0.163 45.333 45.100 0.117 0.000 0.851 317 G HN 0.433 nan 8.290 nan 0.000 0.500 318 W N 1.912 123.050 121.300 -0.269 0.000 2.417 318 W HA 0.754 5.413 4.660 -0.002 0.000 0.317 318 W C 0.216 176.450 176.519 -0.476 0.000 1.121 318 W CA -0.731 56.488 57.345 -0.209 0.000 1.208 318 W CB 0.803 30.255 29.460 -0.012 0.000 1.253 318 W HN 0.280 nan 8.180 nan 0.000 0.533 319 H N 5.122 123.700 119.070 -0.820 0.000 2.895 319 H HA 0.366 4.921 4.556 -0.002 0.000 0.373 319 H C -2.294 172.287 175.328 -1.246 0.000 1.174 319 H CA -1.954 53.584 56.048 -0.850 0.000 1.144 319 H CB 1.626 31.174 29.762 -0.357 0.000 1.793 319 H HN 0.173 nan 8.280 nan 0.000 0.551 320 P HA 0.281 nan 4.420 nan 0.000 0.278 320 P C 0.329 177.455 177.300 -0.291 0.000 1.238 320 P CA -0.372 62.454 63.100 -0.457 0.000 0.794 320 P CB 1.839 33.466 31.700 -0.123 0.000 0.955 321 R N 0.516 120.828 120.500 -0.312 0.000 2.105 321 R HA 0.146 4.485 4.340 -0.002 0.000 0.214 321 R C 0.299 176.510 176.300 -0.148 0.000 1.091 321 R CA 0.931 56.750 56.100 -0.469 0.000 1.007 321 R CB 0.028 29.614 30.300 -1.191 0.000 0.912 321 R HN 0.515 nan 8.270 nan 0.000 0.450 322 W N 0.349 121.653 121.300 0.006 0.000 2.578 322 W HA 0.571 5.230 4.660 -0.002 0.000 0.346 322 W C 0.399 176.956 176.519 0.065 0.000 1.075 322 W CA -1.738 55.623 57.345 0.027 0.000 1.233 322 W CB 0.500 29.992 29.460 0.054 0.000 1.358 322 W HN 0.028 nan 8.180 nan 0.000 0.574 323 G N 1.270 110.257 108.800 0.312 0.000 2.476 323 G HA2 0.313 4.272 3.960 -0.002 0.000 0.286 323 G HA3 0.313 4.272 3.960 -0.002 0.000 0.286 323 G C 0.440 175.462 174.900 0.204 0.000 1.177 323 G CA -0.575 44.646 45.100 0.202 0.000 0.870 323 G HN 0.494 nan 8.290 nan 0.000 0.528 324 L N 1.251 122.583 121.223 0.182 0.000 2.013 324 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 324 L C 2.870 179.841 176.870 0.169 0.000 1.073 324 L CA 2.799 57.751 54.840 0.187 0.000 0.753 324 L CB -0.917 41.239 42.059 0.161 0.000 0.890 324 L HN 0.585 nan 8.230 nan 0.000 0.432 325 T N -0.762 113.889 114.554 0.162 0.000 2.746 325 T HA -0.207 4.142 4.350 -0.002 0.000 0.267 325 T C 1.643 176.381 174.700 0.062 0.000 1.039 325 T CA 1.461 63.639 62.100 0.130 0.000 1.142 325 T CB -0.227 68.721 68.868 0.133 0.000 0.866 325 T HN 0.580 nan 8.240 nan 0.000 0.444 326 E N 1.247 121.469 120.200 0.037 0.000 2.051 326 E HA -0.145 4.203 4.350 -0.002 0.000 0.192 326 E C 2.156 178.709 176.600 -0.079 0.000 0.991 326 E CA 1.855 58.213 56.400 -0.070 0.000 0.799 326 E CB -0.801 28.820 29.700 -0.132 0.000 0.748 326 E HN 0.298 nan 8.360 nan 0.000 0.449 327 T N 1.184 115.770 114.554 0.053 0.000 2.607 327 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 327 T C 1.779 176.537 174.700 0.096 0.000 1.049 327 T CA 1.763 63.958 62.100 0.159 0.000 1.162 327 T CB -0.435 68.607 68.868 0.290 0.000 0.863 327 T HN 0.151 nan 8.240 nan 0.000 0.424 328 L N 0.878 122.143 121.223 0.070 0.000 2.081 328 L HA -0.164 4.174 4.340 -0.002 0.000 0.212 328 L C 2.870 179.768 176.870 0.046 0.000 1.080 328 L CA 1.392 56.254 54.840 0.037 0.000 0.754 328 L CB -0.678 41.394 42.059 0.023 0.000 0.893 328 L HN 0.327 nan 8.230 nan 0.000 0.433 329 S N -0.055 115.661 115.700 0.028 0.000 2.356 329 S HA -0.198 4.271 4.470 -0.002 0.000 0.223 329 S C 2.111 176.733 174.600 0.036 0.000 1.032 329 S CA 1.252 59.465 58.200 0.022 0.000 1.005 329 S CB -0.074 63.116 63.200 -0.017 0.000 0.867 329 S HN 0.338 nan 8.310 nan 0.000 0.449 330 R N 0.173 120.676 120.500 0.005 0.000 2.096 330 R HA 0.091 4.430 4.340 -0.002 0.000 0.235 330 R C 2.301 178.705 176.300 0.173 0.000 1.127 330 R CA 1.625 57.751 56.100 0.043 0.000 0.968 330 R CB -0.417 29.847 30.300 -0.060 0.000 0.861 330 R HN 0.482 nan 8.270 nan 0.000 0.440 331 I N -0.013 120.642 120.570 0.141 0.000 2.286 331 I HA -0.265 3.903 4.170 -0.002 0.000 0.248 331 I C 2.161 178.442 176.117 0.274 0.000 1.115 331 I CA 1.071 62.461 61.300 0.150 0.000 1.392 331 I CB -0.181 37.832 38.000 0.022 0.000 1.065 331 I HN 0.013 nan 8.210 nan 0.000 0.418 332 V N 0.875 120.931 119.914 0.236 0.000 2.261 332 V HA -0.297 3.822 4.120 -0.002 0.000 0.246 332 V C 2.468 178.734 176.094 0.287 0.000 1.047 332 V CA 1.877 64.359 62.300 0.303 0.000 1.015 332 V CB -0.534 31.421 31.823 0.220 0.000 0.642 332 V HN 0.361 nan 8.190 nan 0.000 0.446 333 K N -1.534 118.992 120.400 0.209 0.000 2.032 333 K HA -0.282 4.036 4.320 -0.002 0.000 0.209 333 K C 1.949 178.707 176.600 0.263 0.000 1.048 333 K CA 2.345 58.733 56.287 0.168 0.000 0.927 333 K CB -0.352 32.221 32.500 0.121 0.000 0.712 333 K HN 0.610 nan 8.250 nan 0.000 0.441 334 W N 0.858 122.264 121.300 0.176 0.000 2.333 334 W HA -0.265 4.394 4.660 -0.002 0.000 0.316 334 W C 2.311 179.007 176.519 0.296 0.000 1.215 334 W CA 2.078 59.558 57.345 0.226 0.000 1.278 334 W CB -0.313 29.299 29.460 0.254 0.000 1.154 334 W HN 0.250 nan 8.180 nan 0.000 0.486 335 H N 0.293 119.777 119.070 0.689 0.000 2.319 335 H HA -0.157 4.398 4.556 -0.002 0.000 0.299 335 H C 2.178 177.820 175.328 0.524 0.000 1.092 335 H CA 2.737 59.193 56.048 0.681 0.000 1.302 335 H CB -0.147 29.969 29.762 0.589 0.000 1.373 335 H HN 0.063 nan 8.280 nan 0.000 0.497 336 K N -0.392 120.224 120.400 0.361 0.000 2.026 336 K HA -0.091 4.227 4.320 -0.002 0.000 0.208 336 K C 2.434 179.051 176.600 0.028 0.000 1.048 336 K CA 0.929 57.289 56.287 0.122 0.000 0.929 336 K CB -0.190 32.286 32.500 -0.040 0.000 0.713 336 K HN 0.322 nan 8.250 nan 0.000 0.439 337 A N 1.168 123.991 122.820 0.004 0.000 1.917 337 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 337 A C 1.934 179.449 177.584 -0.114 0.000 1.182 337 A CA 1.671 53.657 52.037 -0.085 0.000 0.633 337 A CB -0.982 17.936 19.000 -0.136 0.000 0.819 337 A HN 0.626 nan 8.150 nan 0.000 0.448 338 W N 0.445 121.539 121.300 -0.343 0.000 2.335 338 W HA -0.181 4.478 4.660 -0.002 0.000 0.311 338 W C 1.814 178.226 176.519 -0.179 0.000 1.213 338 W CA 1.665 58.802 57.345 -0.346 0.000 1.274 338 W CB -0.605 28.628 29.460 -0.378 0.000 1.148 338 W HN 0.305 nan 8.180 nan 0.000 0.498 339 I N 1.044 121.464 120.570 -0.250 0.000 2.151 339 I HA -0.361 3.808 4.170 -0.002 0.000 0.243 339 I C 2.288 178.210 176.117 -0.326 0.000 1.080 339 I CA 1.899 62.966 61.300 -0.389 0.000 1.339 339 I CB -0.399 37.556 38.000 -0.074 0.000 1.039 339 I HN 0.006 nan 8.210 nan 0.000 0.409 340 R N 0.935 121.311 120.500 -0.207 0.000 2.323 340 R HA 0.117 4.456 4.340 -0.002 0.000 0.198 340 R C 1.261 177.451 176.300 -0.184 0.000 0.988 340 R CA 0.701 56.702 56.100 -0.165 0.000 1.041 340 R CB -0.317 29.913 30.300 -0.117 0.000 0.926 340 R HN 0.496 nan 8.270 nan 0.000 0.476 341 G N 1.479 110.125 108.800 -0.258 0.000 2.160 341 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.244 341 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.244 341 G C -0.061 174.750 174.900 -0.147 0.000 1.022 341 G CA -0.151 44.815 45.100 -0.223 0.000 0.741 341 G HN 0.288 nan 8.290 nan 0.000 0.508 342 E N 0.158 120.274 120.200 -0.140 0.000 2.410 342 E HA 0.177 4.526 4.350 -0.002 0.000 0.255 342 E C 0.120 176.663 176.600 -0.095 0.000 1.194 342 E CA -0.216 56.118 56.400 -0.110 0.000 0.955 342 E CB 0.445 30.068 29.700 -0.128 0.000 0.988 342 E HN 0.258 nan 8.360 nan 0.000 0.461 343 D N 1.767 122.120 120.400 -0.078 0.000 2.402 343 D HA 0.003 4.642 4.640 -0.002 0.000 0.235 343 D C 0.871 177.126 176.300 -0.075 0.000 1.226 343 D CA -0.232 53.733 54.000 -0.059 0.000 0.918 343 D CB 0.314 41.090 40.800 -0.041 0.000 1.043 343 D HN 0.126 nan 8.370 nan 0.000 0.506 344 M N 3.311 122.862 119.600 -0.081 0.000 2.159 344 M HA -0.121 4.357 4.480 -0.002 0.000 0.263 344 M C 1.902 178.195 176.300 -0.013 0.000 1.063 344 M CA 0.784 56.014 55.300 -0.117 0.000 1.110 344 M CB -1.120 31.398 32.600 -0.137 0.000 1.374 344 M HN 0.462 nan 8.290 nan 0.000 0.411 345 L N 0.553 121.770 121.223 -0.010 0.000 2.042 345 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 345 L C 2.117 178.993 176.870 0.009 0.000 1.076 345 L CA 1.606 56.439 54.840 -0.011 0.000 0.749 345 L CB -0.564 41.478 42.059 -0.028 0.000 0.893 345 L HN 0.104 nan 8.230 nan 0.000 0.432 346 I N -0.778 119.792 120.570 -0.001 0.000 2.252 346 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 346 I C 2.642 178.781 176.117 0.037 0.000 1.102 346 I CA 0.894 62.201 61.300 0.011 0.000 1.385 346 I CB -1.676 36.322 38.000 -0.003 0.000 1.064 346 I HN 0.374 nan 8.210 nan 0.000 0.414 347 C N 0.001 119.314 119.300 0.022 0.000 2.432 347 C HA -0.128 4.331 4.460 -0.002 0.000 0.277 347 C C 3.084 178.221 174.990 0.245 0.000 1.249 347 C CA 1.201 60.261 59.018 0.069 0.000 1.725 347 C CB -1.064 26.615 27.740 -0.102 0.000 2.028 347 C HN 0.493 nan 8.230 nan 0.000 0.477 348 S N 0.671 116.553 115.700 0.302 0.000 2.359 348 S HA -0.198 4.271 4.470 -0.002 0.000 0.224 348 S C 1.862 176.615 174.600 0.254 0.000 1.035 348 S CA 1.362 59.787 58.200 0.376 0.000 1.018 348 S CB -0.316 62.910 63.200 0.043 0.000 0.876 348 S HN 0.630 nan 8.310 nan 0.000 0.448 349 K N 0.794 121.267 120.400 0.121 0.000 2.103 349 K HA -0.081 4.237 4.320 -0.002 0.000 0.207 349 K C 2.399 179.051 176.600 0.087 0.000 1.048 349 K CA 0.880 57.212 56.287 0.074 0.000 0.930 349 K CB -0.183 32.342 32.500 0.042 0.000 0.716 349 K HN 0.217 nan 8.250 nan 0.000 0.444 350 R N 1.287 121.858 120.500 0.118 0.000 2.081 350 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 350 R C 1.991 178.379 176.300 0.147 0.000 1.131 350 R CA 1.265 57.432 56.100 0.113 0.000 0.960 350 R CB 0.104 30.465 30.300 0.103 0.000 0.856 350 R HN 0.250 nan 8.270 nan 0.000 0.436 351 E N 0.347 120.685 120.200 0.230 0.000 2.077 351 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 351 E C 2.078 178.760 176.600 0.137 0.000 0.989 351 E CA 1.273 57.823 56.400 0.251 0.000 0.800 351 E CB -0.113 29.794 29.700 0.345 0.000 0.746 351 E HN 0.423 nan 8.360 nan 0.000 0.452 352 I N 1.281 121.841 120.570 -0.017 0.000 2.163 352 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 352 I C 2.886 178.882 176.117 -0.202 0.000 1.085 352 I CA 1.381 62.452 61.300 -0.382 0.000 1.347 352 I CB -0.508 37.172 38.000 -0.533 0.000 1.044 352 I HN 0.114 nan 8.210 nan 0.000 0.408 353 S N 0.725 116.400 115.700 -0.043 0.000 2.368 353 S HA -0.229 4.240 4.470 -0.002 0.000 0.225 353 S C 1.717 176.362 174.600 0.076 0.000 1.030 353 S CA 1.741 59.956 58.200 0.025 0.000 0.999 353 S CB -0.337 62.891 63.200 0.046 0.000 0.844 353 S HN 0.344 nan 8.310 nan 0.000 0.459 354 D N -0.078 120.403 120.400 0.134 0.000 2.117 354 D HA -0.070 4.569 4.640 -0.002 0.000 0.197 354 D C 1.607 178.074 176.300 0.278 0.000 0.987 354 D CA 1.303 55.432 54.000 0.215 0.000 0.829 354 D CB -0.562 40.409 40.800 0.285 0.000 0.961 354 D HN 0.637 nan 8.370 nan 0.000 0.460 355 Y N 0.795 121.135 120.300 0.065 0.000 2.200 355 Y HA -0.143 4.405 4.550 -0.002 0.000 0.290 355 Y C 2.290 178.068 175.900 -0.203 0.000 1.137 355 Y CA 1.340 59.239 58.100 -0.334 0.000 1.163 355 Y CB -0.088 37.908 38.460 -0.773 0.000 0.988 355 Y HN -0.141 nan 8.280 nan 0.000 0.518 356 M N -0.595 119.044 119.600 0.066 0.000 2.358 356 M HA -0.193 4.286 4.480 -0.002 0.000 0.264 356 M C 1.912 178.214 176.300 0.003 0.000 1.064 356 M CA 1.542 56.899 55.300 0.094 0.000 1.093 356 M CB -0.623 32.074 32.600 0.162 0.000 1.401 356 M HN 0.293 nan 8.290 nan 0.000 0.440 357 S N 0.306 116.006 115.700 -0.000 0.000 2.439 357 S HA 0.207 4.676 4.470 -0.002 0.000 0.224 357 S C 1.300 175.871 174.600 -0.048 0.000 1.029 357 S CA 0.315 58.516 58.200 0.001 0.000 0.946 357 S CB -0.299 62.926 63.200 0.041 0.000 0.797 357 S HN 0.504 nan 8.310 nan 0.000 0.504 358 A N 0.000 122.760 122.820 -0.100 0.000 2.254 358 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 358 A CA 0.000 51.950 52.037 -0.146 0.000 0.836 358 A CB 0.000 18.848 19.000 -0.253 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486