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 2ej5_1_A DATA FIRST_RESID 3 DATA SEQUENCE MYETIRYEVK GQVAWLTLNR PDQLNAFTEQ MNAEVTKALK QAGADPNVRC DATA SEQUENCE VVITGAGRAF CAGEDLXXXX XXXDHGDVLR SRYAPMMKAL HHLEKPVVAA DATA SEQUENCE VNGAAAGAGM SLALACDFRL LSEKASFAPA FIHVGLVPDA GHLYYLPRLV DATA SEQUENCE GRAKALELAV LGEKVTAEEA AALGLATKVI PLSDWEEEVK QFAERLSAMP DATA SEQUENCE TKAIGLIKRL LRESEETTFD RYLEREAECQ RIAGLTSDHR EGVKAFFEKR DATA SEQUENCE KPLFQGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.250 176.300 -0.084 0.000 1.140 3 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 3 M CB 0.000 32.604 32.600 0.007 0.000 1.302 4 Y N 1.429 121.753 120.300 0.039 0.000 2.397 4 Y HA 0.184 4.728 4.550 -0.010 0.000 0.335 4 Y C 1.514 177.433 175.900 0.032 0.000 1.213 4 Y CA 0.542 58.663 58.100 0.034 0.000 1.391 4 Y CB 0.360 38.850 38.460 0.051 0.000 1.293 4 Y HN 0.531 nan 8.280 nan 0.000 0.557 5 E N -0.455 119.863 120.200 0.197 0.000 2.399 5 E HA -0.015 4.329 4.350 -0.010 0.000 0.205 5 E C 1.238 177.886 176.600 0.081 0.000 0.906 5 E CA 0.965 57.430 56.400 0.108 0.000 0.998 5 E CB 0.297 30.042 29.700 0.074 0.000 1.002 5 E HN 0.761 nan 8.360 nan 0.000 0.501 6 T N -0.817 113.783 114.554 0.077 0.000 3.001 6 T HA 0.259 4.603 4.350 -0.010 0.000 0.251 6 T C 0.817 175.522 174.700 0.008 0.000 1.040 6 T CA -0.388 61.730 62.100 0.030 0.000 0.985 6 T CB -0.246 68.633 68.868 0.018 0.000 1.011 6 T HN 0.185 nan 8.240 nan 0.000 0.509 7 I N -2.108 118.476 120.570 0.024 0.000 3.145 7 I HA 0.770 4.934 4.170 -0.010 0.000 0.313 7 I C -1.043 175.127 176.117 0.088 0.000 1.122 7 I CA -1.962 59.339 61.300 0.002 0.000 0.987 7 I CB 2.477 40.418 38.000 -0.099 0.000 1.236 7 I HN -0.196 nan 8.210 nan 0.000 0.453 8 R N 2.108 122.670 120.500 0.104 0.000 2.494 8 R HA 0.470 4.804 4.340 -0.010 0.000 0.305 8 R C -2.191 174.251 176.300 0.237 0.000 0.959 8 R CA -0.650 55.555 56.100 0.175 0.000 0.864 8 R CB 1.645 32.016 30.300 0.119 0.000 1.159 8 R HN 0.757 nan 8.270 nan 0.000 0.446 9 Y N 2.587 122.997 120.300 0.184 0.000 2.326 9 Y HA 0.366 4.910 4.550 -0.010 0.000 0.329 9 Y C -1.343 174.675 175.900 0.197 0.000 0.973 9 Y CA -0.547 57.667 58.100 0.190 0.000 1.162 9 Y CB 1.535 40.150 38.460 0.258 0.000 1.147 9 Y HN 0.651 nan 8.280 nan 0.000 0.456 10 E N 5.221 125.289 120.200 -0.220 0.000 2.274 10 E HA 0.462 4.806 4.350 -0.010 0.000 0.269 10 E C -1.825 174.686 176.600 -0.148 0.000 0.891 10 E CA -0.767 55.563 56.400 -0.116 0.000 0.784 10 E CB 1.716 31.418 29.700 0.004 0.000 1.225 10 E HN 0.512 nan 8.360 nan 0.000 0.412 11 V N 4.695 124.523 119.914 -0.144 0.000 2.432 11 V HA 0.267 4.381 4.120 -0.010 0.000 0.271 11 V C -0.189 175.953 176.094 0.080 0.000 1.046 11 V CA -0.123 62.160 62.300 -0.029 0.000 0.945 11 V CB 0.947 32.752 31.823 -0.030 0.000 0.992 11 V HN 0.556 nan 8.190 nan 0.000 0.471 12 K N 4.205 124.729 120.400 0.207 0.000 2.507 12 K HA 0.627 4.941 4.320 -0.010 0.000 0.253 12 K C 0.749 177.450 176.600 0.170 0.000 0.969 12 K CA 0.184 56.566 56.287 0.158 0.000 0.908 12 K CB 1.621 34.181 32.500 0.101 0.000 1.127 12 K HN 0.933 nan 8.250 nan 0.000 0.437 13 G N 2.504 111.359 108.800 0.092 0.000 2.559 13 G HA2 -0.343 3.611 3.960 -0.010 0.000 0.282 13 G HA3 -0.343 3.611 3.960 -0.010 0.000 0.282 13 G C 0.160 175.097 174.900 0.061 0.000 1.177 13 G CA -0.211 44.932 45.100 0.072 0.000 0.960 13 G HN 0.596 nan 8.290 nan 0.000 0.540 14 Q N -0.079 119.752 119.800 0.052 0.000 2.157 14 Q HA 0.485 4.819 4.340 -0.010 0.000 0.229 14 Q C 0.115 176.114 176.000 -0.002 0.000 0.827 14 Q CA 0.343 56.163 55.803 0.028 0.000 1.055 14 Q CB 1.774 30.525 28.738 0.021 0.000 1.157 14 Q HN 0.926 nan 8.270 nan 0.000 0.482 15 V N -0.485 119.431 119.914 0.004 0.000 2.417 15 V HA 0.784 4.898 4.120 -0.010 0.000 0.291 15 V C -0.782 175.224 176.094 -0.146 0.000 1.024 15 V CA -0.625 61.596 62.300 -0.132 0.000 0.861 15 V CB 1.322 32.960 31.823 -0.309 0.000 0.985 15 V HN 0.211 nan 8.190 nan 0.000 0.436 16 A N 6.660 129.358 122.820 -0.203 0.000 2.347 16 A HA 0.573 4.887 4.320 -0.010 0.000 0.287 16 A C -0.812 176.601 177.584 -0.286 0.000 1.199 16 A CA -0.374 51.525 52.037 -0.230 0.000 0.851 16 A CB -0.102 18.826 19.000 -0.120 0.000 1.118 16 A HN 0.961 nan 8.150 nan 0.000 0.525 17 W N 2.893 124.091 121.300 -0.170 0.000 2.308 17 W HA 0.481 5.134 4.660 -0.011 0.000 0.311 17 W C -0.080 176.412 176.519 -0.044 0.000 1.088 17 W CA -0.198 57.106 57.345 -0.069 0.000 1.309 17 W CB 1.018 30.442 29.460 -0.060 0.000 1.229 17 W HN 0.542 nan 8.180 nan 0.000 0.427 18 L N 4.772 126.107 121.223 0.186 0.000 2.272 18 L HA 0.448 4.782 4.340 -0.010 0.000 0.284 18 L C -0.182 176.786 176.870 0.164 0.000 1.045 18 L CA 0.030 54.989 54.840 0.198 0.000 0.842 18 L CB 0.519 42.695 42.059 0.194 0.000 1.224 18 L HN 0.213 nan 8.230 nan 0.000 0.430 19 T N 5.730 120.372 114.554 0.147 0.000 2.749 19 T HA 0.402 4.746 4.350 -0.010 0.000 0.287 19 T C 0.129 174.841 174.700 0.021 0.000 0.970 19 T CA -0.406 61.757 62.100 0.105 0.000 0.980 19 T CB 0.832 69.772 68.868 0.120 0.000 0.924 19 T HN 0.374 nan 8.240 nan 0.000 0.456 20 L N 3.979 125.167 121.223 -0.058 0.000 2.410 20 L HA 0.311 4.645 4.340 -0.010 0.000 0.273 20 L C 0.830 177.639 176.870 -0.101 0.000 1.144 20 L CA -0.281 54.478 54.840 -0.135 0.000 0.863 20 L CB 0.077 41.955 42.059 -0.302 0.000 1.140 20 L HN 0.547 nan 8.230 nan 0.000 0.463 21 N N 3.268 121.922 118.700 -0.076 0.000 2.723 21 N HA 0.216 4.950 4.740 -0.010 0.000 0.290 21 N C -0.704 174.784 175.510 -0.037 0.000 1.882 21 N CA -0.313 52.715 53.050 -0.036 0.000 0.851 21 N CB 0.448 38.938 38.487 0.004 0.000 1.234 21 N HN 0.475 nan 8.380 nan 0.000 0.491 22 R N 0.994 121.457 120.500 -0.062 0.000 2.738 22 R HA 0.259 4.593 4.340 -0.010 0.000 0.280 22 R C -1.765 174.506 176.300 -0.049 0.000 1.456 22 R CA -1.282 54.790 56.100 -0.047 0.000 1.612 22 R CB 1.237 31.505 30.300 -0.055 0.000 1.286 22 R HN 0.222 nan 8.270 nan 0.000 0.660 23 P HA -0.180 nan 4.420 nan 0.000 0.218 23 P C 0.158 177.442 177.300 -0.026 0.000 1.148 23 P CA 1.282 64.362 63.100 -0.032 0.000 0.822 23 P CB 0.366 32.055 31.700 -0.018 0.000 0.784 24 D N -0.121 120.268 120.400 -0.019 0.000 2.218 24 D HA -0.126 4.508 4.640 -0.010 0.000 0.204 24 D C 1.200 177.490 176.300 -0.016 0.000 0.976 24 D CA 1.109 55.101 54.000 -0.015 0.000 0.853 24 D CB -0.450 40.345 40.800 -0.009 0.000 0.939 24 D HN 0.322 nan 8.370 nan 0.000 0.481 25 Q N -0.227 119.559 119.800 -0.023 0.000 2.189 25 Q HA 0.390 4.724 4.340 -0.010 0.000 0.221 25 Q C 0.293 176.270 176.000 -0.038 0.000 0.848 25 Q CA -0.190 55.599 55.803 -0.022 0.000 1.007 25 Q CB 0.247 28.975 28.738 -0.016 0.000 1.116 25 Q HN 0.100 nan 8.270 nan 0.000 0.481 26 L N 0.534 121.731 121.223 -0.043 0.000 3.717 26 L HA -0.368 3.966 4.340 -0.010 0.000 0.414 26 L C -0.616 176.194 176.870 -0.101 0.000 1.228 26 L CA 0.079 54.887 54.840 -0.053 0.000 0.918 26 L CB -1.868 40.171 42.059 -0.032 0.000 1.865 26 L HN 0.525 nan 8.230 nan 0.000 0.922 27 N N -2.941 115.684 118.700 -0.126 0.000 2.725 27 N HA -0.186 4.548 4.740 -0.010 0.000 0.249 27 N C 0.588 175.913 175.510 -0.308 0.000 1.103 27 N CA 1.272 54.194 53.050 -0.212 0.000 0.707 27 N CB -0.854 37.475 38.487 -0.263 0.000 1.043 27 N HN 0.743 nan 8.380 nan 0.000 0.553 28 A N -0.189 122.521 122.820 -0.184 0.000 2.462 28 A HA 0.419 4.733 4.320 -0.010 0.000 0.243 28 A C 0.419 177.927 177.584 -0.127 0.000 1.076 28 A CA -0.070 51.882 52.037 -0.142 0.000 0.773 28 A CB 0.062 19.053 19.000 -0.015 0.000 1.010 28 A HN 0.172 nan 8.150 nan 0.000 0.493 29 F N 1.352 121.333 119.950 0.052 0.000 2.484 29 F HA 0.390 4.911 4.527 -0.010 0.000 0.360 29 F C 1.500 177.309 175.800 0.015 0.000 1.101 29 F CA 1.052 59.062 58.000 0.017 0.000 1.251 29 F CB 1.062 40.082 39.000 0.033 0.000 1.132 29 F HN 0.710 nan 8.300 nan 0.000 0.570 30 T N -1.478 113.187 114.554 0.185 0.000 2.888 30 T HA 0.283 4.627 4.350 -0.010 0.000 0.288 30 T C 0.894 175.620 174.700 0.043 0.000 1.063 30 T CA -0.753 61.408 62.100 0.101 0.000 1.010 30 T CB 1.531 70.437 68.868 0.063 0.000 1.214 30 T HN 0.684 nan 8.240 nan 0.000 0.533 31 E N 0.413 120.624 120.200 0.018 0.000 2.086 31 E HA -0.353 3.991 4.350 -0.010 0.000 0.200 31 E C 1.986 178.576 176.600 -0.016 0.000 1.012 31 E CA 2.269 58.660 56.400 -0.016 0.000 0.812 31 E CB -0.134 29.566 29.700 0.000 0.000 0.743 31 E HN 0.788 nan 8.360 nan 0.000 0.453 32 Q N -0.212 119.595 119.800 0.011 0.000 2.245 32 Q HA -0.129 4.205 4.340 -0.010 0.000 0.201 32 Q C 2.277 178.292 176.000 0.025 0.000 0.955 32 Q CA 1.116 56.931 55.803 0.020 0.000 0.870 32 Q CB -0.330 28.429 28.738 0.034 0.000 0.945 32 Q HN 0.345 nan 8.270 nan 0.000 0.461 33 M N 1.021 120.644 119.600 0.039 0.000 2.086 33 M HA -0.177 4.297 4.480 -0.010 0.000 0.261 33 M C 1.439 177.774 176.300 0.059 0.000 1.067 33 M CA 1.661 56.998 55.300 0.061 0.000 1.116 33 M CB -0.141 32.523 32.600 0.107 0.000 1.348 33 M HN 0.271 nan 8.290 nan 0.000 0.407 34 N N 0.845 119.545 118.700 -0.000 0.000 2.061 34 N HA -0.155 4.579 4.740 -0.010 0.000 0.193 34 N C 1.700 177.146 175.510 -0.106 0.000 1.030 34 N CA 1.952 54.904 53.050 -0.164 0.000 0.856 34 N CB -0.491 37.773 38.487 -0.371 0.000 1.023 34 N HN 0.495 nan 8.380 nan 0.000 0.424 35 A N 1.292 124.075 122.820 -0.063 0.000 1.930 35 A HA -0.124 4.190 4.320 -0.010 0.000 0.217 35 A C 2.097 179.671 177.584 -0.017 0.000 1.175 35 A CA 1.279 53.296 52.037 -0.034 0.000 0.627 35 A CB -0.373 18.622 19.000 -0.008 0.000 0.815 35 A HN 0.358 nan 8.150 nan 0.000 0.443 36 E N -0.419 119.769 120.200 -0.020 0.000 2.072 36 E HA -0.083 4.261 4.350 -0.010 0.000 0.190 36 E C 1.961 178.416 176.600 -0.241 0.000 0.982 36 E CA 1.062 57.412 56.400 -0.085 0.000 0.803 36 E CB -0.222 29.422 29.700 -0.092 0.000 0.755 36 E HN 0.375 nan 8.360 nan 0.000 0.453 37 V N 1.420 121.248 119.914 -0.144 0.000 2.343 37 V HA -0.265 3.849 4.120 -0.010 0.000 0.247 37 V C 2.291 178.333 176.094 -0.086 0.000 1.051 37 V CA 2.139 64.375 62.300 -0.108 0.000 1.036 37 V CB -0.720 31.109 31.823 0.010 0.000 0.654 37 V HN 0.344 nan 8.190 nan 0.000 0.451 38 T N -0.369 114.146 114.554 -0.065 0.000 2.622 38 T HA -0.297 4.047 4.350 -0.010 0.000 0.266 38 T C 1.959 176.633 174.700 -0.042 0.000 1.047 38 T CA 2.070 64.144 62.100 -0.043 0.000 1.159 38 T CB -0.261 68.582 68.868 -0.041 0.000 0.863 38 T HN 0.442 nan 8.240 nan 0.000 0.422 39 K N 0.954 121.333 120.400 -0.036 0.000 2.044 39 K HA -0.113 4.201 4.320 -0.010 0.000 0.210 39 K C 2.471 179.033 176.600 -0.063 0.000 1.049 39 K CA 1.397 57.680 56.287 -0.006 0.000 0.927 39 K CB -0.362 32.196 32.500 0.098 0.000 0.713 39 K HN 0.293 nan 8.250 nan 0.000 0.443 40 A N 1.036 123.745 122.820 -0.185 0.000 1.902 40 A HA -0.113 4.201 4.320 -0.010 0.000 0.217 40 A C 2.111 179.575 177.584 -0.201 0.000 1.181 40 A CA 1.302 53.107 52.037 -0.386 0.000 0.623 40 A CB -0.582 18.112 19.000 -0.510 0.000 0.818 40 A HN 0.324 nan 8.150 nan 0.000 0.443 41 L N -0.819 120.360 121.223 -0.074 0.000 2.083 41 L HA -0.200 4.134 4.340 -0.010 0.000 0.209 41 L C 2.537 179.413 176.870 0.011 0.000 1.083 41 L CA 1.704 56.548 54.840 0.008 0.000 0.752 41 L CB -0.400 41.676 42.059 0.029 0.000 0.899 41 L HN 0.363 nan 8.230 nan 0.000 0.433 42 K N -0.466 119.927 120.400 -0.012 0.000 2.103 42 K HA -0.199 4.115 4.320 -0.010 0.000 0.204 42 K C 2.091 178.691 176.600 0.001 0.000 1.052 42 K CA 0.964 57.251 56.287 -0.000 0.000 0.945 42 K CB -0.080 32.415 32.500 -0.008 0.000 0.722 42 K HN 0.272 nan 8.250 nan 0.000 0.443 43 Q N 0.925 120.705 119.800 -0.033 0.000 2.002 43 Q HA -0.197 4.137 4.340 -0.010 0.000 0.204 43 Q C 2.133 178.168 176.000 0.058 0.000 0.988 43 Q CA 1.872 57.658 55.803 -0.028 0.000 0.843 43 Q CB -0.200 28.435 28.738 -0.173 0.000 0.908 43 Q HN 0.331 nan 8.270 nan 0.000 0.420 44 A N 0.356 123.237 122.820 0.101 0.000 1.917 44 A HA -0.191 4.123 4.320 -0.010 0.000 0.219 44 A C 2.265 179.912 177.584 0.106 0.000 1.182 44 A CA 1.890 54.040 52.037 0.188 0.000 0.633 44 A CB -1.509 17.630 19.000 0.232 0.000 0.819 44 A HN 0.644 nan 8.150 nan 0.000 0.448 45 G N -1.084 107.759 108.800 0.072 0.000 2.432 45 G HA2 0.059 4.013 3.960 -0.010 0.000 0.219 45 G HA3 0.059 4.013 3.960 -0.010 0.000 0.219 45 G C 1.525 176.454 174.900 0.048 0.000 1.135 45 G CA 1.293 46.426 45.100 0.054 0.000 0.767 45 G HN 0.886 nan 8.290 nan 0.000 0.550 46 A N -0.450 122.399 122.820 0.048 0.000 2.147 46 A HA 0.215 4.529 4.320 -0.010 0.000 0.211 46 A C 0.949 178.562 177.584 0.048 0.000 1.160 46 A CA 0.301 52.362 52.037 0.040 0.000 0.781 46 A CB 0.075 19.093 19.000 0.030 0.000 0.842 46 A HN 0.240 nan 8.150 nan 0.000 0.475 47 D N 0.708 121.149 120.400 0.067 0.000 2.336 47 D HA 0.181 4.815 4.640 -0.010 0.000 0.249 47 D C -1.535 174.802 176.300 0.061 0.000 1.213 47 D CA -2.040 52.005 54.000 0.075 0.000 0.870 47 D CB 1.296 42.166 40.800 0.116 0.000 1.076 47 D HN 0.115 nan 8.370 nan 0.000 0.483 48 P HA -0.120 nan 4.420 nan 0.000 0.225 48 P C 0.784 178.109 177.300 0.041 0.000 1.148 48 P CA 0.612 63.737 63.100 0.040 0.000 0.779 48 P CB 0.462 32.183 31.700 0.035 0.000 0.780 49 N N -0.392 118.337 118.700 0.048 0.000 2.424 49 N HA -0.005 4.729 4.740 -0.010 0.000 0.178 49 N C -0.034 175.502 175.510 0.043 0.000 1.060 49 N CA 0.165 53.242 53.050 0.045 0.000 0.901 49 N CB -0.021 38.495 38.487 0.049 0.000 0.979 49 N HN -0.159 nan 8.380 nan 0.000 0.451 50 V N 1.522 121.466 119.914 0.051 0.000 2.406 50 V HA 0.291 4.405 4.120 -0.010 0.000 0.272 50 V C 0.867 176.976 176.094 0.025 0.000 1.043 50 V CA -0.171 62.154 62.300 0.042 0.000 0.915 50 V CB 1.308 33.178 31.823 0.078 0.000 0.988 50 V HN 0.216 nan 8.190 nan 0.000 0.466 51 R N 2.195 122.697 120.500 0.003 0.000 2.476 51 R HA 0.380 4.714 4.340 -0.010 0.000 0.276 51 R C -0.022 176.261 176.300 -0.028 0.000 0.941 51 R CA 0.050 56.146 56.100 -0.006 0.000 1.088 51 R CB 0.978 31.276 30.300 -0.003 0.000 1.216 51 R HN 0.650 nan 8.270 nan 0.000 0.533 52 C N -0.084 119.186 119.300 -0.051 0.000 3.239 52 C HA 0.594 5.048 4.460 -0.010 0.000 0.329 52 C C -1.386 173.536 174.990 -0.113 0.000 1.252 52 C CA -0.550 58.419 59.018 -0.081 0.000 1.323 52 C CB 1.724 29.382 27.740 -0.136 0.000 1.663 52 C HN -0.005 nan 8.230 nan 0.000 0.487 53 V N 4.257 124.117 119.914 -0.090 0.000 2.604 53 V HA 0.670 4.784 4.120 -0.010 0.000 0.305 53 V C -0.500 175.501 176.094 -0.156 0.000 1.043 53 V CA -0.455 61.782 62.300 -0.104 0.000 0.888 53 V CB 1.849 33.680 31.823 0.013 0.000 0.995 53 V HN 0.725 nan 8.190 nan 0.000 0.429 54 V N 5.703 125.450 119.914 -0.279 0.000 2.448 54 V HA 0.534 4.648 4.120 -0.010 0.000 0.295 54 V C -0.306 175.786 176.094 -0.002 0.000 1.025 54 V CA -0.421 61.739 62.300 -0.234 0.000 0.859 54 V CB 1.798 33.218 31.823 -0.672 0.000 0.988 54 V HN 0.668 nan 8.190 nan 0.000 0.431 55 I N 3.911 124.561 120.570 0.133 0.000 2.354 55 I HA 0.620 4.784 4.170 -0.010 0.000 0.292 55 I C 0.095 176.443 176.117 0.384 0.000 0.989 55 I CA 0.027 61.465 61.300 0.230 0.000 1.188 55 I CB 1.936 40.092 38.000 0.260 0.000 1.342 55 I HN 0.645 nan 8.210 nan 0.000 0.457 56 T N 3.525 118.266 114.554 0.310 0.000 2.843 56 T HA 0.649 4.993 4.350 -0.010 0.000 0.302 56 T C -0.610 174.164 174.700 0.123 0.000 1.232 56 T CA -0.539 61.798 62.100 0.396 0.000 1.009 56 T CB 1.914 71.048 68.868 0.443 0.000 1.254 56 T HN 0.740 nan 8.240 nan 0.000 0.504 57 G N 0.960 109.835 108.800 0.125 0.000 2.356 57 G HA2 0.644 4.598 3.960 -0.010 0.000 0.322 57 G HA3 0.644 4.598 3.960 -0.010 0.000 0.322 57 G C -0.144 174.785 174.900 0.049 0.000 1.125 57 G CA -0.263 44.813 45.100 -0.039 0.000 0.885 57 G HN 0.957 nan 8.290 nan 0.000 0.467 58 A N 0.963 123.787 122.820 0.006 0.000 2.407 58 A HA 0.791 5.105 4.320 -0.010 0.000 0.248 58 A C 1.245 178.834 177.584 0.008 0.000 1.082 58 A CA 0.994 53.045 52.037 0.022 0.000 0.785 58 A CB -0.088 18.917 19.000 0.008 0.000 1.020 58 A HN 2.639 nan 8.150 nan 0.000 0.489 59 G N 1.340 110.150 108.800 0.016 0.000 2.527 59 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.227 59 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.227 59 G C 0.712 175.607 174.900 -0.007 0.000 1.291 59 G CA 0.275 45.374 45.100 -0.000 0.000 0.904 59 G HN 0.846 nan 8.290 nan 0.000 0.577 60 R N 0.425 120.912 120.500 -0.021 0.000 2.115 60 R HA 0.350 4.684 4.340 -0.010 0.000 0.226 60 R C 1.504 177.783 176.300 -0.036 0.000 1.100 60 R CA 1.359 57.436 56.100 -0.038 0.000 0.980 60 R CB -0.235 30.042 30.300 -0.038 0.000 0.875 60 R HN 0.966 nan 8.270 nan 0.000 0.445 61 A N -0.039 122.772 122.820 -0.014 0.000 2.311 61 A HA 0.344 4.658 4.320 -0.010 0.000 0.334 61 A C 0.205 177.829 177.584 0.067 0.000 1.139 61 A CA -0.653 51.393 52.037 0.014 0.000 0.830 61 A CB 0.697 19.699 19.000 0.003 0.000 1.234 61 A HN 0.154 nan 8.150 nan 0.000 0.483 62 F N 0.819 120.750 119.950 -0.032 0.000 2.074 62 F HA 0.240 4.761 4.527 -0.010 0.000 0.290 62 F C 0.739 176.531 175.800 -0.014 0.000 1.118 62 F CA 1.178 59.183 58.000 0.007 0.000 1.199 62 F CB 0.089 39.112 39.000 0.039 0.000 1.012 62 F HN 0.667 nan 8.300 nan 0.000 0.472 63 C N 0.608 119.910 119.300 0.003 0.000 3.097 63 C HA 0.605 5.059 4.460 -0.010 0.000 0.422 63 C C 0.675 175.680 174.990 0.025 0.000 0.999 63 C CA -0.525 58.396 59.018 -0.162 0.000 1.235 63 C CB 0.026 27.526 27.740 -0.400 0.000 1.615 63 C HN 0.668 nan 8.230 nan 0.000 0.553 64 A N 3.808 126.612 122.820 -0.027 0.000 2.238 64 A HA 0.571 4.885 4.320 -0.010 0.000 0.208 64 A C 1.595 179.206 177.584 0.045 0.000 1.177 64 A CA 1.684 53.733 52.037 0.020 0.000 0.804 64 A CB -0.819 18.181 19.000 -0.000 0.000 0.823 64 A HN 2.777 nan 8.150 nan 0.000 0.482 65 G N -0.197 108.655 108.800 0.087 0.000 2.496 65 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.243 65 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.243 65 G C -0.111 174.994 174.900 0.341 0.000 1.176 65 G CA 0.096 45.359 45.100 0.271 0.000 0.940 65 G HN 0.786 nan 8.290 nan 0.000 0.573 66 E N 1.198 121.591 120.200 0.323 0.000 2.344 66 E HA 0.448 4.792 4.350 -0.010 0.000 0.270 66 E C 0.066 176.775 176.600 0.182 0.000 1.021 66 E CA 0.310 56.902 56.400 0.321 0.000 0.887 66 E CB 0.711 30.571 29.700 0.267 0.000 0.997 66 E HN 0.556 nan 8.360 nan 0.000 0.429 67 D N 3.831 124.332 120.400 0.168 0.000 2.412 67 D HA 0.074 4.708 4.640 -0.010 0.000 0.257 67 D C -0.455 175.898 176.300 0.088 0.000 1.217 67 D CA 0.229 54.287 54.000 0.098 0.000 0.897 67 D CB 0.318 41.169 40.800 0.085 0.000 1.132 67 D HN 0.355 nan 8.370 nan 0.000 0.493 77 H N 1.727 120.806 119.070 0.015 0.000 2.422 77 H HA 0.010 4.560 4.556 -0.010 0.000 0.298 77 H C 2.074 177.403 175.328 0.002 0.000 1.098 77 H CA 2.042 58.097 56.048 0.011 0.000 1.315 77 H CB 0.343 30.106 29.762 0.001 0.000 1.382 77 H HN 0.483 nan 8.280 nan 0.000 0.523 78 G N 0.480 109.348 108.800 0.113 0.000 2.421 78 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.216 78 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.216 78 G C 1.267 176.191 174.900 0.040 0.000 1.171 78 G CA 1.105 46.238 45.100 0.055 0.000 0.775 78 G HN 0.340 nan 8.290 nan 0.000 0.543 79 D N 0.281 120.701 120.400 0.034 0.000 2.117 79 D HA -0.083 4.551 4.640 -0.010 0.000 0.197 79 D C 2.792 179.116 176.300 0.039 0.000 0.987 79 D CA 0.664 54.679 54.000 0.026 0.000 0.829 79 D CB -0.535 40.273 40.800 0.014 0.000 0.961 79 D HN 0.176 nan 8.370 nan 0.000 0.460 80 V N 1.327 121.266 119.914 0.042 0.000 2.231 80 V HA -0.266 3.848 4.120 -0.010 0.000 0.248 80 V C 2.721 178.915 176.094 0.166 0.000 1.054 80 V CA 1.420 63.773 62.300 0.089 0.000 1.015 80 V CB -0.585 31.277 31.823 0.066 0.000 0.638 80 V HN 0.176 nan 8.190 nan 0.000 0.444 81 L N 0.020 121.312 121.223 0.115 0.000 1.989 81 L HA -0.224 4.110 4.340 -0.010 0.000 0.211 81 L C 2.822 179.758 176.870 0.109 0.000 1.071 81 L CA 2.434 57.341 54.840 0.112 0.000 0.749 81 L CB -0.694 41.365 42.059 0.000 0.000 0.890 81 L HN 0.442 nan 8.230 nan 0.000 0.431 82 R N -0.186 120.348 120.500 0.058 0.000 2.115 82 R HA -0.099 4.235 4.340 -0.010 0.000 0.226 82 R C 2.233 178.552 176.300 0.031 0.000 1.100 82 R CA 1.554 57.674 56.100 0.034 0.000 0.980 82 R CB -0.550 29.758 30.300 0.013 0.000 0.875 82 R HN 0.399 nan 8.270 nan 0.000 0.445 83 S N -0.115 115.608 115.700 0.038 0.000 2.439 83 S HA 0.109 4.573 4.470 -0.010 0.000 0.224 83 S C 1.953 176.555 174.600 0.002 0.000 1.029 83 S CA -0.117 58.093 58.200 0.017 0.000 0.946 83 S CB 0.119 63.328 63.200 0.014 0.000 0.797 83 S HN 0.360 nan 8.310 nan 0.000 0.504 84 R N -0.764 119.746 120.500 0.017 0.000 2.087 84 R HA 0.323 4.657 4.340 -0.010 0.000 0.213 84 R C 1.978 178.184 176.300 -0.157 0.000 1.137 84 R CA 0.896 56.947 56.100 -0.082 0.000 1.022 84 R CB -0.387 29.846 30.300 -0.112 0.000 0.920 84 R HN 0.396 nan 8.270 nan 0.000 0.451 85 Y N 0.535 120.785 120.300 -0.083 0.000 2.314 85 Y HA 0.062 4.606 4.550 -0.010 0.000 0.294 85 Y C 2.421 178.278 175.900 -0.073 0.000 1.119 85 Y CA 0.867 58.897 58.100 -0.117 0.000 1.179 85 Y CB -0.180 38.213 38.460 -0.110 0.000 1.025 85 Y HN 0.128 nan 8.280 nan 0.000 0.541 86 A N 0.826 123.707 122.820 0.101 0.000 1.892 86 A HA -0.180 4.134 4.320 -0.010 0.000 0.218 86 A C -0.183 177.409 177.584 0.013 0.000 1.188 86 A CA 1.933 53.995 52.037 0.041 0.000 0.631 86 A CB -1.865 17.144 19.000 0.016 0.000 0.822 86 A HN 0.275 nan 8.150 nan 0.000 0.447 87 P HA -0.167 nan 4.420 nan 0.000 0.216 87 P C 1.842 179.132 177.300 -0.016 0.000 1.150 87 P CA 1.440 64.526 63.100 -0.023 0.000 0.837 87 P CB -0.170 31.508 31.700 -0.036 0.000 0.786 88 M N -1.634 117.946 119.600 -0.033 0.000 2.077 88 M HA -0.132 4.342 4.480 -0.010 0.000 0.261 88 M C 1.661 177.983 176.300 0.036 0.000 1.070 88 M CA 1.927 57.207 55.300 -0.032 0.000 1.125 88 M CB -0.303 32.221 32.600 -0.127 0.000 1.339 88 M HN -0.165 nan 8.290 nan 0.000 0.409 89 M N 0.220 119.858 119.600 0.064 0.000 2.229 89 M HA -0.137 4.337 4.480 -0.010 0.000 0.264 89 M C 1.806 178.208 176.300 0.171 0.000 1.063 89 M CA 1.579 56.958 55.300 0.131 0.000 1.114 89 M CB -1.240 31.451 32.600 0.151 0.000 1.387 89 M HN 0.258 nan 8.290 nan 0.000 0.420 90 K N 0.261 120.736 120.400 0.125 0.000 2.057 90 K HA 0.014 4.328 4.320 -0.010 0.000 0.206 90 K C 2.194 178.949 176.600 0.257 0.000 1.050 90 K CA 1.287 57.692 56.287 0.196 0.000 0.935 90 K CB -0.240 32.284 32.500 0.041 0.000 0.715 90 K HN 0.267 nan 8.250 nan 0.000 0.439 91 A N 1.708 124.596 122.820 0.113 0.000 1.883 91 A HA -0.181 4.133 4.320 -0.010 0.000 0.217 91 A C 2.129 179.804 177.584 0.151 0.000 1.186 91 A CA 1.286 53.381 52.037 0.096 0.000 0.624 91 A CB -0.600 18.423 19.000 0.038 0.000 0.822 91 A HN 0.224 nan 8.150 nan 0.000 0.444 92 L N -0.685 120.627 121.223 0.148 0.000 2.046 92 L HA -0.192 4.142 4.340 -0.010 0.000 0.208 92 L C 2.396 179.363 176.870 0.161 0.000 1.077 92 L CA 2.666 57.587 54.840 0.134 0.000 0.747 92 L CB -0.864 41.265 42.059 0.117 0.000 0.896 92 L HN 0.652 nan 8.230 nan 0.000 0.432 93 H N -1.519 117.637 119.070 0.144 0.000 2.423 93 H HA -0.131 4.419 4.556 -0.010 0.000 0.297 93 H C 1.491 176.816 175.328 -0.005 0.000 1.075 93 H CA 1.998 58.102 56.048 0.093 0.000 1.342 93 H CB 0.184 30.004 29.762 0.096 0.000 1.395 93 H HN 0.551 nan 8.280 nan 0.000 0.530 94 H N -0.391 118.748 119.070 0.115 0.000 2.553 94 H HA 0.109 4.659 4.556 -0.010 0.000 0.265 94 H C 0.318 175.654 175.328 0.013 0.000 0.964 94 H CA -0.178 55.903 56.048 0.055 0.000 1.156 94 H CB 0.094 29.905 29.762 0.081 0.000 1.411 94 H HN 0.096 nan 8.280 nan 0.000 0.558 95 L N 2.513 123.805 121.223 0.116 0.000 2.477 95 L HA 0.017 4.351 4.340 -0.010 0.000 0.272 95 L C 0.428 177.312 176.870 0.024 0.000 1.157 95 L CA 0.124 55.004 54.840 0.067 0.000 0.889 95 L CB 0.507 42.604 42.059 0.064 0.000 1.158 95 L HN 0.151 nan 8.230 nan 0.000 0.473 96 E N 5.111 125.325 120.200 0.024 0.000 2.423 96 E HA 0.150 4.494 4.350 -0.010 0.000 0.198 96 E C -0.461 176.143 176.600 0.007 0.000 1.038 96 E CA -0.023 56.379 56.400 0.004 0.000 1.011 96 E CB 0.027 29.730 29.700 0.005 0.000 1.118 96 E HN 0.531 nan 8.360 nan 0.000 0.451 97 K N 1.616 122.026 120.400 0.017 0.000 2.281 97 K HA 0.436 4.750 4.320 -0.010 0.000 0.242 97 K C -2.567 174.050 176.600 0.028 0.000 0.971 97 K CA -2.191 54.108 56.287 0.019 0.000 0.834 97 K CB 1.871 34.387 32.500 0.026 0.000 1.181 97 K HN -0.107 nan 8.250 nan 0.000 0.435 98 P HA 0.133 nan 4.420 nan 0.000 0.271 98 P C -0.607 176.752 177.300 0.099 0.000 1.216 98 P CA -0.329 62.831 63.100 0.100 0.000 0.776 98 P CB 0.700 32.500 31.700 0.166 0.000 0.881 99 V N 3.710 123.704 119.914 0.133 0.000 2.443 99 V HA 0.212 4.326 4.120 -0.010 0.000 0.293 99 V C 0.155 176.369 176.094 0.200 0.000 1.021 99 V CA -0.766 61.603 62.300 0.115 0.000 0.848 99 V CB 2.100 33.967 31.823 0.074 0.000 0.998 99 V HN 0.254 nan 8.190 nan 0.000 0.424 100 V N 3.818 123.843 119.914 0.186 0.000 2.394 100 V HA 0.660 4.774 4.120 -0.010 0.000 0.282 100 V C 0.676 176.869 176.094 0.165 0.000 1.031 100 V CA -0.529 61.910 62.300 0.232 0.000 0.881 100 V CB 1.663 33.601 31.823 0.192 0.000 0.982 100 V HN 0.974 nan 8.190 nan 0.000 0.451 101 A N 4.323 127.242 122.820 0.165 0.000 2.343 101 A HA 0.680 4.994 4.320 -0.010 0.000 0.305 101 A C 0.665 178.323 177.584 0.123 0.000 1.308 101 A CA -0.074 52.062 52.037 0.164 0.000 0.949 101 A CB 0.124 19.158 19.000 0.057 0.000 1.148 101 A HN 1.265 nan 8.150 nan 0.000 0.545 102 A N 3.543 126.508 122.820 0.242 0.000 2.798 102 A HA 0.495 4.809 4.320 -0.010 0.000 0.316 102 A C 0.023 177.892 177.584 0.475 0.000 1.506 102 A CA -0.316 51.915 52.037 0.323 0.000 1.162 102 A CB -0.385 18.785 19.000 0.284 0.000 1.138 102 A HN 0.839 nan 8.150 nan 0.000 0.532 103 V N 5.060 125.087 119.914 0.188 0.000 2.326 103 V HA -0.002 4.112 4.120 -0.010 0.000 0.249 103 V C 1.286 177.340 176.094 -0.067 0.000 1.114 103 V CA -0.059 62.148 62.300 -0.155 0.000 1.028 103 V CB -0.529 30.995 31.823 -0.498 0.000 1.170 103 V HN 0.993 nan 8.190 nan 0.000 0.494 104 N N 3.617 122.359 118.700 0.071 0.000 2.409 104 N HA 0.038 4.772 4.740 -0.010 0.000 0.179 104 N C 0.695 175.992 175.510 -0.355 0.000 1.032 104 N CA 1.057 53.889 53.050 -0.364 0.000 0.898 104 N CB 0.943 39.410 38.487 -0.034 0.000 0.971 104 N HN 0.608 nan 8.380 nan 0.000 0.441 105 G N -0.308 108.407 108.800 -0.142 0.000 2.694 105 G HA2 0.551 4.505 3.960 -0.010 0.000 0.246 105 G HA3 0.551 4.505 3.960 -0.010 0.000 0.246 105 G C -1.594 173.264 174.900 -0.069 0.000 1.205 105 G CA -0.200 44.819 45.100 -0.135 0.000 0.891 105 G HN 0.329 nan 8.290 nan 0.000 0.515 106 A N -0.431 122.372 122.820 -0.028 0.000 2.548 106 A HA 0.565 4.879 4.320 -0.010 0.000 0.247 106 A C 0.525 178.183 177.584 0.124 0.000 1.067 106 A CA 1.036 53.079 52.037 0.009 0.000 0.757 106 A CB -0.335 18.671 19.000 0.011 0.000 0.996 106 A HN 2.072 nan 8.150 nan 0.000 0.504 107 A N 2.416 125.329 122.820 0.155 0.000 2.311 107 A HA 0.744 5.058 4.320 -0.010 0.000 0.306 107 A C 0.055 177.822 177.584 0.305 0.000 1.189 107 A CA 0.231 52.480 52.037 0.353 0.000 0.791 107 A CB 0.711 19.992 19.000 0.467 0.000 1.172 107 A HN 2.228 nan 8.150 nan 0.000 0.481 108 A N 1.973 124.924 122.820 0.218 0.000 2.435 108 A HA 0.926 5.240 4.320 -0.010 0.000 0.304 108 A C 0.786 178.371 177.584 0.001 0.000 1.064 108 A CA 0.225 52.319 52.037 0.096 0.000 0.727 108 A CB 0.798 19.817 19.000 0.032 0.000 1.284 108 A HN 2.783 nan 8.150 nan 0.000 0.415 109 G N 0.619 109.243 108.800 -0.293 0.000 2.596 109 G HA2 0.074 4.028 3.960 -0.010 0.000 0.295 109 G HA3 0.074 4.028 3.960 -0.010 0.000 0.295 109 G C 1.367 176.265 174.900 -0.003 0.000 1.240 109 G CA 1.433 46.056 45.100 -0.795 0.000 0.985 109 G HN 2.273 nan 8.290 nan 0.000 0.555 110 A N -0.097 122.886 122.820 0.271 0.000 2.131 110 A HA 0.262 4.576 4.320 -0.010 0.000 0.220 110 A C 2.801 180.748 177.584 0.606 0.000 1.158 110 A CA 2.378 54.734 52.037 0.532 0.000 0.665 110 A CB -0.993 18.297 19.000 0.482 0.000 0.795 110 A HN 2.162 nan 8.150 nan 0.000 0.460 111 G N -0.640 108.454 108.800 0.490 0.000 2.408 111 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.217 111 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.217 111 G C 1.577 176.813 174.900 0.559 0.000 1.150 111 G CA 1.074 46.474 45.100 0.500 0.000 0.776 111 G HN 0.520 nan 8.290 nan 0.000 0.542 112 M N 0.886 120.749 119.600 0.438 0.000 2.132 112 M HA -0.066 4.408 4.480 -0.010 0.000 0.263 112 M C 2.698 179.135 176.300 0.229 0.000 1.065 112 M CA 1.711 57.208 55.300 0.329 0.000 1.122 112 M CB -0.062 32.736 32.600 0.330 0.000 1.365 112 M HN 0.218 nan 8.290 nan 0.000 0.411 113 S N 1.152 117.107 115.700 0.425 0.000 2.365 113 S HA -0.198 4.266 4.470 -0.010 0.000 0.225 113 S C 1.672 176.394 174.600 0.202 0.000 1.039 113 S CA 1.683 60.079 58.200 0.326 0.000 1.033 113 S CB -0.705 62.772 63.200 0.460 0.000 0.887 113 S HN 0.520 nan 8.310 nan 0.000 0.447 114 L N 1.899 123.325 121.223 0.338 0.000 2.012 114 L HA -0.083 4.251 4.340 -0.010 0.000 0.210 114 L C 2.391 179.404 176.870 0.237 0.000 1.073 114 L CA 2.000 57.038 54.840 0.329 0.000 0.748 114 L CB -1.084 41.297 42.059 0.537 0.000 0.891 114 L HN 0.263 nan 8.230 nan 0.000 0.431 115 A N -0.660 122.318 122.820 0.264 0.000 1.902 115 A HA -0.165 4.149 4.320 -0.010 0.000 0.217 115 A C 2.234 179.769 177.584 -0.082 0.000 1.181 115 A CA 1.929 54.012 52.037 0.076 0.000 0.623 115 A CB -0.906 18.114 19.000 0.034 0.000 0.818 115 A HN 0.517 nan 8.150 nan 0.000 0.443 116 L N -0.980 120.128 121.223 -0.192 0.000 2.201 116 L HA -0.145 4.189 4.340 -0.010 0.000 0.212 116 L C 2.840 179.450 176.870 -0.434 0.000 1.105 116 L CA 0.889 55.553 54.840 -0.294 0.000 0.775 116 L CB -0.480 41.386 42.059 -0.322 0.000 0.913 116 L HN 0.437 nan 8.230 nan 0.000 0.440 117 A N -1.205 121.302 122.820 -0.522 0.000 2.167 117 A HA -0.010 4.304 4.320 -0.010 0.000 0.214 117 A C 1.262 178.631 177.584 -0.358 0.000 1.151 117 A CA 0.067 51.614 52.037 -0.816 0.000 0.735 117 A CB -0.576 18.074 19.000 -0.584 0.000 0.802 117 A HN 0.425 nan 8.150 nan 0.000 0.467 118 C N 0.081 119.275 119.300 -0.176 0.000 2.563 118 C HA 0.230 4.684 4.460 -0.010 0.000 0.358 118 C C 1.394 176.311 174.990 -0.122 0.000 1.336 118 C CA -0.472 58.503 59.018 -0.071 0.000 2.454 118 C CB 0.432 28.194 27.740 0.037 0.000 2.448 118 C HN 0.602 nan 8.230 nan 0.000 0.670 119 D N -0.369 119.959 120.400 -0.119 0.000 2.183 119 D HA 0.074 4.708 4.640 -0.010 0.000 0.205 119 D C -0.103 175.853 176.300 -0.574 0.000 0.962 119 D CA 1.470 55.256 54.000 -0.358 0.000 0.849 119 D CB 0.103 40.657 40.800 -0.411 0.000 0.978 119 D HN 0.454 nan 8.370 nan 0.000 0.488 120 F N -0.263 119.722 119.950 0.058 0.000 2.576 120 F HA 0.471 4.992 4.527 -0.010 0.000 0.313 120 F C 0.154 175.959 175.800 0.008 0.000 1.078 120 F CA -1.004 57.033 58.000 0.062 0.000 0.921 120 F CB 1.827 40.940 39.000 0.188 0.000 1.232 120 F HN -0.562 nan 8.300 nan 0.000 0.459 121 R N 2.658 123.252 120.500 0.157 0.000 2.435 121 R HA 0.564 4.898 4.340 -0.010 0.000 0.308 121 R C -1.641 174.670 176.300 0.019 0.000 0.975 121 R CA -0.550 55.600 56.100 0.083 0.000 0.867 121 R CB 1.444 31.818 30.300 0.123 0.000 1.171 121 R HN 0.564 nan 8.270 nan 0.000 0.470 122 L N 4.895 126.109 121.223 -0.014 0.000 2.265 122 L HA 0.409 4.743 4.340 -0.010 0.000 0.289 122 L C -0.772 176.195 176.870 0.162 0.000 1.033 122 L CA -0.949 53.876 54.840 -0.024 0.000 0.814 122 L CB 0.860 42.822 42.059 -0.161 0.000 1.203 122 L HN 0.263 nan 8.230 nan 0.000 0.423 123 L N 2.844 124.124 121.223 0.095 0.000 2.282 123 L HA 0.340 4.674 4.340 -0.010 0.000 0.288 123 L C 0.586 177.468 176.870 0.020 0.000 1.033 123 L CA 0.367 55.198 54.840 -0.016 0.000 0.807 123 L CB 1.645 43.612 42.059 -0.153 0.000 1.209 123 L HN 0.598 nan 8.230 nan 0.000 0.423 124 S N 1.951 117.460 115.700 -0.318 0.000 2.576 124 S HA 0.039 4.503 4.470 -0.010 0.000 0.272 124 S C 1.299 175.740 174.600 -0.266 0.000 1.352 124 S CA 0.234 58.125 58.200 -0.514 0.000 1.021 124 S CB 0.469 62.943 63.200 -1.210 0.000 0.887 124 S HN 0.789 nan 8.310 nan 0.000 0.542 125 E N 1.875 121.972 120.200 -0.172 0.000 2.333 125 E HA -0.187 4.157 4.350 -0.010 0.000 0.198 125 E C 1.331 177.841 176.600 -0.150 0.000 1.007 125 E CA 1.309 57.637 56.400 -0.121 0.000 0.845 125 E CB -0.297 29.363 29.700 -0.067 0.000 0.766 125 E HN 0.826 nan 8.360 nan 0.000 0.507 126 K N 0.541 120.816 120.400 -0.208 0.000 2.358 126 K HA 0.380 4.694 4.320 -0.010 0.000 0.197 126 K C 0.593 177.068 176.600 -0.209 0.000 1.025 126 K CA 0.071 56.247 56.287 -0.185 0.000 1.104 126 K CB 0.654 33.048 32.500 -0.177 0.000 0.855 126 K HN 0.096 nan 8.250 nan 0.000 0.531 127 A N 1.438 124.096 122.820 -0.270 0.000 2.327 127 A HA 0.482 4.796 4.320 -0.010 0.000 0.255 127 A C -0.037 177.374 177.584 -0.289 0.000 1.099 127 A CA 0.028 51.884 52.037 -0.302 0.000 0.801 127 A CB 0.317 19.080 19.000 -0.395 0.000 1.062 127 A HN 0.540 nan 8.150 nan 0.000 0.496 128 S N -1.276 114.225 115.700 -0.331 0.000 2.552 128 S HA 0.682 5.146 4.470 -0.010 0.000 0.272 128 S C -1.358 173.094 174.600 -0.247 0.000 1.150 128 S CA -0.683 57.364 58.200 -0.256 0.000 0.849 128 S CB 0.685 63.825 63.200 -0.101 0.000 1.113 128 S HN 0.526 nan 8.310 nan 0.000 0.458 129 F N 1.009 120.967 119.950 0.014 0.000 2.444 129 F HA 0.793 5.314 4.527 -0.010 0.000 0.342 129 F C 0.448 176.284 175.800 0.060 0.000 1.121 129 F CA -0.747 57.279 58.000 0.044 0.000 0.997 129 F CB 2.085 41.115 39.000 0.049 0.000 1.130 129 F HN 0.996 nan 8.300 nan 0.000 0.454 130 A N 5.217 128.203 122.820 0.278 0.000 2.360 130 A HA 0.650 4.964 4.320 -0.010 0.000 0.309 130 A C -2.705 174.954 177.584 0.125 0.000 1.311 130 A CA -1.554 50.582 52.037 0.165 0.000 0.805 130 A CB 0.372 19.432 19.000 0.098 0.000 1.144 130 A HN 0.357 nan 8.150 nan 0.000 0.486 131 P HA 0.293 nan 4.420 nan 0.000 0.238 131 P C 0.596 177.909 177.300 0.023 0.000 1.794 131 P CA 0.139 63.318 63.100 0.131 0.000 1.088 131 P CB 0.774 32.582 31.700 0.180 0.000 1.923 132 A N 1.025 123.744 122.820 -0.168 0.000 2.178 132 A HA 0.053 4.367 4.320 -0.010 0.000 0.211 132 A C 1.460 178.956 177.584 -0.146 0.000 1.157 132 A CA 0.141 52.131 52.037 -0.078 0.000 0.780 132 A CB -1.122 17.843 19.000 -0.058 0.000 0.828 132 A HN 0.193 nan 8.150 nan 0.000 0.476 133 F N -0.109 119.782 119.950 -0.099 0.000 2.063 133 F HA -0.289 4.232 4.527 -0.010 0.000 0.298 133 F C 1.968 177.677 175.800 -0.151 0.000 1.105 133 F CA 1.683 59.614 58.000 -0.115 0.000 1.215 133 F CB -0.761 38.144 39.000 -0.159 0.000 0.972 133 F HN 0.285 nan 8.300 nan 0.000 0.483 134 I N -0.176 120.366 120.570 -0.047 0.000 2.335 134 I HA -0.296 3.868 4.170 -0.010 0.000 0.251 134 I C 2.401 178.419 176.117 -0.164 0.000 1.129 134 I CA 1.693 62.895 61.300 -0.164 0.000 1.402 134 I CB -0.647 37.207 38.000 -0.244 0.000 1.069 134 I HN 0.165 nan 8.210 nan 0.000 0.424 135 H N -0.398 118.693 119.070 0.034 0.000 2.524 135 H HA 0.111 4.661 4.556 -0.010 0.000 0.282 135 H C 1.765 177.101 175.328 0.014 0.000 1.016 135 H CA 1.447 57.505 56.048 0.017 0.000 1.270 135 H CB -0.461 29.305 29.762 0.007 0.000 1.394 135 H HN 0.420 nan 8.280 nan 0.000 0.568 136 V N -3.103 116.868 119.914 0.094 0.000 3.177 136 V HA 0.507 4.621 4.120 -0.010 0.000 0.342 136 V C 1.441 177.552 176.094 0.028 0.000 1.379 136 V CA 0.180 62.517 62.300 0.062 0.000 1.191 136 V CB -0.013 31.847 31.823 0.062 0.000 1.167 136 V HN 0.387 nan 8.190 nan 0.000 0.471 137 G N 0.753 109.562 108.800 0.015 0.000 2.179 137 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.257 137 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.257 137 G C -0.110 174.767 174.900 -0.039 0.000 1.010 137 G CA 0.923 46.014 45.100 -0.014 0.000 0.736 137 G HN 0.597 nan 8.290 nan 0.000 0.513 138 L N -0.743 120.471 121.223 -0.016 0.000 2.335 138 L HA 0.820 5.154 4.340 -0.010 0.000 0.268 138 L C 1.005 177.850 176.870 -0.041 0.000 1.016 138 L CA -1.287 53.533 54.840 -0.032 0.000 0.805 138 L CB 1.730 43.803 42.059 0.024 0.000 1.311 138 L HN 0.205 nan 8.230 nan 0.000 0.456 139 V N -1.833 118.004 119.914 -0.129 0.000 2.713 139 V HA 0.540 4.654 4.120 -0.010 0.000 0.307 139 V C -2.562 173.164 176.094 -0.613 0.000 1.052 139 V CA -2.451 59.700 62.300 -0.249 0.000 0.967 139 V CB 0.976 32.673 31.823 -0.210 0.000 1.019 139 V HN 0.503 nan 8.190 nan 0.000 0.459 140 P HA 0.276 nan 4.420 nan 0.000 0.267 140 P C -1.189 175.501 177.300 -1.016 0.000 1.205 140 P CA 0.420 62.410 63.100 -1.851 0.000 0.765 140 P CB 0.393 31.346 31.700 -1.245 0.000 0.828 141 D N 1.191 121.007 120.400 -0.975 0.000 2.837 141 D HA 0.523 5.157 4.640 -0.010 0.000 0.294 141 D C -0.472 175.763 176.300 -0.108 0.000 1.158 141 D CA -0.805 52.981 54.000 -0.358 0.000 1.073 141 D CB -0.247 40.373 40.800 -0.301 0.000 1.419 141 D HN 0.279 nan 8.370 nan 0.000 0.584 142 A N -1.328 121.436 122.820 -0.094 0.000 2.783 142 A HA 0.227 4.541 4.320 -0.010 0.000 0.292 142 A C 1.518 179.195 177.584 0.156 0.000 1.495 142 A CA 1.980 54.040 52.037 0.038 0.000 0.787 142 A CB -2.261 16.793 19.000 0.091 0.000 1.017 142 A HN 2.153 nan 8.150 nan 0.000 0.516 143 G N -2.675 106.187 108.800 0.103 0.000 2.175 143 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.244 143 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.244 143 G C 0.782 175.825 174.900 0.238 0.000 0.982 143 G CA 1.321 46.509 45.100 0.147 0.000 0.641 143 G HN 1.462 nan 8.290 nan 0.000 0.527 144 H N 0.608 119.740 119.070 0.103 0.000 2.289 144 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 144 H C 2.552 177.915 175.328 0.058 0.000 1.091 144 H CA 1.953 58.058 56.048 0.096 0.000 1.274 144 H CB -0.057 29.659 29.762 -0.078 0.000 1.364 144 H HN 0.458 nan 8.280 nan 0.000 0.490 145 L N -0.136 121.178 121.223 0.151 0.000 2.610 145 L HA -0.107 4.227 4.340 -0.010 0.000 0.232 145 L C 2.076 178.946 176.870 0.000 0.000 1.149 145 L CA 0.151 55.028 54.840 0.063 0.000 0.872 145 L CB -0.323 41.740 42.059 0.007 0.000 0.992 145 L HN 0.245 nan 8.230 nan 0.000 0.447 146 Y N -0.716 119.489 120.300 -0.159 0.000 2.262 146 Y HA -0.159 4.385 4.550 -0.010 0.000 0.295 146 Y C 2.227 177.941 175.900 -0.309 0.000 1.121 146 Y CA 1.328 59.254 58.100 -0.289 0.000 1.144 146 Y CB -0.008 38.169 38.460 -0.473 0.000 1.043 146 Y HN -0.002 nan 8.280 nan 0.000 0.528 147 Y N -0.941 119.409 120.300 0.082 0.000 2.220 147 Y HA -0.160 4.384 4.550 -0.010 0.000 0.291 147 Y C 2.223 178.051 175.900 -0.118 0.000 1.129 147 Y CA 1.150 59.239 58.100 -0.020 0.000 1.161 147 Y CB -0.880 37.569 38.460 -0.018 0.000 0.997 147 Y HN 0.188 nan 8.280 nan 0.000 0.522 148 L N 0.990 122.218 121.223 0.008 0.000 2.017 148 L HA -0.057 4.277 4.340 -0.010 0.000 0.208 148 L C -0.817 176.021 176.870 -0.053 0.000 1.073 148 L CA 1.942 56.748 54.840 -0.057 0.000 0.745 148 L CB -1.685 40.335 42.059 -0.065 0.000 0.894 148 L HN 0.010 nan 8.230 nan 0.000 0.432 149 P HA -0.103 nan 4.420 nan 0.000 0.223 149 P C 1.085 178.327 177.300 -0.096 0.000 1.151 149 P CA 0.996 64.048 63.100 -0.080 0.000 0.787 149 P CB -0.132 31.508 31.700 -0.100 0.000 0.788 150 R N -0.792 119.633 120.500 -0.125 0.000 2.280 150 R HA 0.107 4.441 4.340 -0.010 0.000 0.207 150 R C 1.916 178.181 176.300 -0.059 0.000 1.043 150 R CA 0.663 56.697 56.100 -0.111 0.000 1.006 150 R CB -1.038 29.179 30.300 -0.139 0.000 0.885 150 R HN 0.348 nan 8.270 nan 0.000 0.467 151 L N -0.678 120.517 121.223 -0.046 0.000 2.388 151 L HA 0.068 4.402 4.340 -0.010 0.000 0.209 151 L C 1.719 178.569 176.870 -0.033 0.000 1.061 151 L CA 0.342 55.160 54.840 -0.037 0.000 0.834 151 L CB 0.148 42.182 42.059 -0.043 0.000 1.029 151 L HN -0.100 nan 8.230 nan 0.000 0.473 152 V N -3.948 115.946 119.914 -0.035 0.000 3.432 152 V HA 0.643 4.756 4.120 -0.010 0.000 0.298 152 V C 0.711 176.791 176.094 -0.024 0.000 1.464 152 V CA 0.035 62.321 62.300 -0.023 0.000 1.046 152 V CB -0.321 31.494 31.823 -0.014 0.000 0.887 152 V HN 0.371 nan 8.190 nan 0.000 0.441 153 G N 1.413 110.192 108.800 -0.036 0.000 2.746 153 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.685 153 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.685 153 G C 0.304 175.183 174.900 -0.035 0.000 1.350 153 G CA 0.309 45.386 45.100 -0.038 0.000 0.837 153 G HN 0.595 nan 8.290 nan 0.000 0.564 154 R N 0.341 120.819 120.500 -0.036 0.000 2.075 154 R HA 0.125 4.459 4.340 -0.010 0.000 0.232 154 R C 3.037 179.325 176.300 -0.021 0.000 1.126 154 R CA 2.426 58.506 56.100 -0.034 0.000 0.963 154 R CB -0.529 29.749 30.300 -0.036 0.000 0.858 154 R HN 1.169 nan 8.270 nan 0.000 0.435 155 A N 1.082 123.893 122.820 -0.016 0.000 1.873 155 A HA -0.175 4.139 4.320 -0.010 0.000 0.215 155 A C 2.083 179.666 177.584 -0.001 0.000 1.186 155 A CA 1.688 53.720 52.037 -0.008 0.000 0.616 155 A CB -0.421 18.575 19.000 -0.007 0.000 0.823 155 A HN 0.268 nan 8.150 nan 0.000 0.442 156 K N -0.007 120.394 120.400 0.001 0.000 2.148 156 K HA 0.076 4.390 4.320 -0.010 0.000 0.204 156 K C 1.955 178.565 176.600 0.017 0.000 1.050 156 K CA 1.367 57.661 56.287 0.011 0.000 0.942 156 K CB -0.457 32.050 32.500 0.011 0.000 0.724 156 K HN 0.348 nan 8.250 nan 0.000 0.446 157 A N 0.618 123.443 122.820 0.008 0.000 1.902 157 A HA -0.123 4.191 4.320 -0.010 0.000 0.217 157 A C 2.186 179.786 177.584 0.026 0.000 1.181 157 A CA 1.527 53.576 52.037 0.021 0.000 0.623 157 A CB -0.690 18.311 19.000 0.003 0.000 0.818 157 A HN 0.388 nan 8.150 nan 0.000 0.443 158 L N -0.529 120.698 121.223 0.007 0.000 2.046 158 L HA -0.185 4.149 4.340 -0.010 0.000 0.208 158 L C 2.528 179.403 176.870 0.008 0.000 1.077 158 L CA 2.241 57.081 54.840 0.001 0.000 0.747 158 L CB -0.284 41.770 42.059 -0.008 0.000 0.896 158 L HN 0.637 nan 8.230 nan 0.000 0.432 159 E N -0.178 120.031 120.200 0.016 0.000 2.051 159 E HA -0.249 4.095 4.350 -0.010 0.000 0.192 159 E C 2.269 178.891 176.600 0.036 0.000 0.991 159 E CA 1.496 57.910 56.400 0.023 0.000 0.799 159 E CB -0.139 29.576 29.700 0.024 0.000 0.748 159 E HN 0.566 nan 8.360 nan 0.000 0.449 160 L N 0.361 121.614 121.223 0.050 0.000 1.994 160 L HA -0.184 4.150 4.340 -0.010 0.000 0.208 160 L C 2.727 179.635 176.870 0.062 0.000 1.071 160 L CA 1.256 56.141 54.840 0.075 0.000 0.745 160 L CB -0.543 41.579 42.059 0.105 0.000 0.892 160 L HN 0.231 nan 8.230 nan 0.000 0.431 161 A N -0.826 122.019 122.820 0.043 0.000 1.933 161 A HA -0.119 4.195 4.320 -0.010 0.000 0.218 161 A C 2.236 179.799 177.584 -0.035 0.000 1.175 161 A CA 1.798 53.830 52.037 -0.008 0.000 0.628 161 A CB -0.533 18.447 19.000 -0.034 0.000 0.814 161 A HN 0.244 nan 8.150 nan 0.000 0.444 162 V N -0.703 119.199 119.914 -0.021 0.000 2.492 162 V HA -0.021 4.093 4.120 -0.010 0.000 0.241 162 V C 2.336 178.415 176.094 -0.025 0.000 1.041 162 V CA 1.258 63.541 62.300 -0.030 0.000 1.057 162 V CB -0.429 31.384 31.823 -0.016 0.000 0.711 162 V HN 0.515 nan 8.190 nan 0.000 0.468 163 L N 0.505 121.732 121.223 0.007 0.000 2.341 163 L HA 0.233 4.567 4.340 -0.010 0.000 0.214 163 L C 1.834 178.748 176.870 0.072 0.000 1.115 163 L CA 1.009 55.875 54.840 0.044 0.000 0.820 163 L CB -0.678 41.413 42.059 0.054 0.000 0.944 163 L HN 0.577 nan 8.230 nan 0.000 0.452 164 G N 0.917 109.729 108.800 0.020 0.000 2.203 164 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.263 164 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.263 164 G C 0.028 175.079 174.900 0.251 0.000 1.012 164 G CA 0.069 45.180 45.100 0.019 0.000 0.749 164 G HN 0.488 nan 8.290 nan 0.000 0.512 165 E N 0.258 120.560 120.200 0.170 0.000 2.289 165 E HA 0.266 4.610 4.350 -0.010 0.000 0.278 165 E C 0.612 177.290 176.600 0.131 0.000 1.032 165 E CA -0.599 55.890 56.400 0.149 0.000 0.854 165 E CB 1.205 30.965 29.700 0.099 0.000 1.046 165 E HN 0.381 nan 8.360 nan 0.000 0.409 166 K N 2.472 122.942 120.400 0.115 0.000 2.436 166 K HA 0.062 4.376 4.320 -0.010 0.000 0.275 166 K C -0.383 176.272 176.600 0.092 0.000 0.999 166 K CA -0.225 56.125 56.287 0.105 0.000 0.980 166 K CB 0.511 33.051 32.500 0.068 0.000 0.919 166 K HN 0.356 nan 8.250 nan 0.000 0.484 167 V N 0.748 120.731 119.914 0.115 0.000 2.555 167 V HA 0.409 4.523 4.120 -0.010 0.000 0.302 167 V C 0.189 176.311 176.094 0.045 0.000 1.038 167 V CA -0.856 61.501 62.300 0.096 0.000 0.887 167 V CB 1.143 33.051 31.823 0.141 0.000 0.991 167 V HN 0.940 nan 8.190 nan 0.000 0.434 168 T N 1.467 116.028 114.554 0.013 0.000 2.788 168 T HA 0.562 4.906 4.350 -0.010 0.000 0.287 168 T C 1.481 176.146 174.700 -0.058 0.000 1.007 168 T CA 0.204 62.284 62.100 -0.033 0.000 1.005 168 T CB 1.257 70.109 68.868 -0.026 0.000 1.012 168 T HN 1.492 nan 8.240 nan 0.000 0.530 169 A N 0.619 123.375 122.820 -0.106 0.000 1.908 169 A HA -0.109 4.205 4.320 -0.010 0.000 0.218 169 A C 2.356 179.910 177.584 -0.050 0.000 1.181 169 A CA 1.421 53.384 52.037 -0.123 0.000 0.627 169 A CB -0.842 18.077 19.000 -0.136 0.000 0.818 169 A HN 0.898 nan 8.150 nan 0.000 0.445 170 E N -0.166 120.015 120.200 -0.031 0.000 2.152 170 E HA -0.142 4.202 4.350 -0.010 0.000 0.192 170 E C 1.915 178.522 176.600 0.011 0.000 0.983 170 E CA 1.173 57.568 56.400 -0.008 0.000 0.818 170 E CB -0.292 29.403 29.700 -0.008 0.000 0.758 170 E HN 0.798 nan 8.360 nan 0.000 0.467 171 E N 1.111 121.320 120.200 0.016 0.000 2.072 171 E HA -0.114 4.230 4.350 -0.010 0.000 0.191 171 E C 2.104 178.742 176.600 0.062 0.000 0.985 171 E CA 0.956 57.377 56.400 0.036 0.000 0.801 171 E CB -0.118 29.605 29.700 0.039 0.000 0.750 171 E HN 0.171 nan 8.360 nan 0.000 0.452 172 A N 1.726 124.596 122.820 0.083 0.000 1.883 172 A HA -0.183 4.131 4.320 -0.010 0.000 0.217 172 A C 2.441 180.089 177.584 0.106 0.000 1.186 172 A CA 1.855 53.983 52.037 0.151 0.000 0.624 172 A CB -0.810 18.330 19.000 0.234 0.000 0.822 172 A HN 0.300 nan 8.150 nan 0.000 0.444 173 A N -0.166 122.692 122.820 0.063 0.000 1.908 173 A HA 0.104 4.418 4.320 -0.010 0.000 0.218 173 A C 2.513 180.123 177.584 0.043 0.000 1.181 173 A CA 2.285 54.352 52.037 0.048 0.000 0.627 173 A CB -1.072 17.945 19.000 0.028 0.000 0.818 173 A HN 1.162 nan 8.150 nan 0.000 0.445 174 A N -0.506 122.337 122.820 0.038 0.000 1.972 174 A HA -0.022 4.292 4.320 -0.010 0.000 0.219 174 A C 2.058 179.662 177.584 0.034 0.000 1.169 174 A CA 1.477 53.533 52.037 0.032 0.000 0.635 174 A CB -0.527 18.490 19.000 0.028 0.000 0.810 174 A HN 0.485 nan 8.150 nan 0.000 0.446 175 L N -1.606 119.644 121.223 0.045 0.000 2.478 175 L HA 0.132 4.466 4.340 -0.010 0.000 0.223 175 L C 1.695 178.585 176.870 0.032 0.000 1.140 175 L CA 0.632 55.496 54.840 0.041 0.000 0.842 175 L CB -0.193 41.898 42.059 0.054 0.000 0.953 175 L HN 0.608 nan 8.230 nan 0.000 0.452 176 G N -0.283 108.541 108.800 0.039 0.000 2.131 176 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.223 176 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.223 176 G C 0.594 175.516 174.900 0.035 0.000 0.990 176 G CA 0.037 45.156 45.100 0.032 0.000 0.671 176 G HN 0.280 nan 8.290 nan 0.000 0.521 177 L N -0.180 121.082 121.223 0.065 0.000 2.585 177 L HA 0.548 4.882 4.340 -0.010 0.000 0.226 177 L C 1.434 178.402 176.870 0.163 0.000 1.113 177 L CA 0.805 55.698 54.840 0.088 0.000 0.876 177 L CB 0.288 42.416 42.059 0.115 0.000 1.072 177 L HN 0.494 nan 8.230 nan 0.000 0.468 178 A N -0.813 122.080 122.820 0.123 0.000 2.330 178 A HA 0.473 4.787 4.320 -0.010 0.000 0.313 178 A C 0.882 178.504 177.584 0.063 0.000 1.124 178 A CA -0.370 51.724 52.037 0.096 0.000 0.774 178 A CB 0.924 19.962 19.000 0.062 0.000 1.198 178 A HN 0.065 nan 8.150 nan 0.000 0.465 179 T N 1.391 115.980 114.554 0.059 0.000 2.746 179 T HA -0.041 4.303 4.350 -0.010 0.000 0.267 179 T C 0.703 175.397 174.700 -0.009 0.000 1.039 179 T CA 2.072 64.205 62.100 0.054 0.000 1.142 179 T CB -0.374 68.528 68.868 0.058 0.000 0.866 179 T HN 0.852 nan 8.240 nan 0.000 0.444 180 K N -0.644 119.725 120.400 -0.051 0.000 2.607 180 K HA 0.597 4.911 4.320 -0.010 0.000 0.287 180 K C -2.086 174.507 176.600 -0.012 0.000 0.996 180 K CA -0.980 55.286 56.287 -0.035 0.000 0.876 180 K CB 1.614 34.075 32.500 -0.065 0.000 1.496 180 K HN -0.167 nan 8.250 nan 0.000 0.415 181 V N 2.128 122.047 119.914 0.007 0.000 2.417 181 V HA 0.450 4.564 4.120 -0.010 0.000 0.291 181 V C -0.401 175.725 176.094 0.052 0.000 1.024 181 V CA -0.697 61.616 62.300 0.021 0.000 0.861 181 V CB 1.117 32.939 31.823 -0.002 0.000 0.985 181 V HN 0.583 nan 8.190 nan 0.000 0.436 182 I N 6.547 127.190 120.570 0.120 0.000 2.404 182 I HA 0.412 4.576 4.170 -0.010 0.000 0.293 182 I C -2.447 173.761 176.117 0.152 0.000 0.992 182 I CA -2.221 59.185 61.300 0.177 0.000 1.149 182 I CB 2.320 40.513 38.000 0.320 0.000 1.315 182 I HN 0.393 nan 8.210 nan 0.000 0.446 183 P HA -0.022 nan 4.420 nan 0.000 0.267 183 P C 0.569 177.932 177.300 0.106 0.000 1.200 183 P CA -0.310 62.833 63.100 0.072 0.000 0.772 183 P CB 0.715 32.448 31.700 0.055 0.000 0.855 184 L N 3.792 125.040 121.223 0.041 0.000 2.012 184 L HA -0.225 4.109 4.340 -0.010 0.000 0.210 184 L C 2.094 179.028 176.870 0.108 0.000 1.073 184 L CA 2.577 57.441 54.840 0.039 0.000 0.748 184 L CB -1.633 40.407 42.059 -0.032 0.000 0.891 184 L HN 0.435 nan 8.230 nan 0.000 0.431 185 S N -1.906 113.840 115.700 0.077 0.000 2.419 185 S HA -0.145 4.319 4.470 -0.010 0.000 0.233 185 S C 1.459 176.121 174.600 0.103 0.000 1.016 185 S CA 1.222 59.468 58.200 0.076 0.000 0.974 185 S CB -0.572 62.656 63.200 0.047 0.000 0.786 185 S HN 0.525 nan 8.310 nan 0.000 0.492 186 D N -0.233 120.243 120.400 0.127 0.000 2.350 186 D HA 0.103 4.737 4.640 -0.010 0.000 0.213 186 D C 1.172 177.563 176.300 0.152 0.000 1.031 186 D CA -0.062 54.006 54.000 0.113 0.000 0.861 186 D CB -0.349 40.507 40.800 0.092 0.000 0.926 186 D HN 0.537 nan 8.370 nan 0.000 0.520 187 W N 2.205 123.511 121.300 0.010 0.000 2.329 187 W HA -0.215 4.440 4.660 -0.009 0.000 0.324 187 W C 1.390 177.932 176.519 0.039 0.000 1.222 187 W CA 1.122 58.477 57.345 0.018 0.000 1.270 187 W CB 0.217 29.685 29.460 0.014 0.000 1.167 187 W HN -0.089 nan 8.180 nan 0.000 0.467 188 E N 0.355 120.546 120.200 -0.015 0.000 2.077 188 E HA -0.270 4.074 4.350 -0.010 0.000 0.193 188 E C 1.716 178.230 176.600 -0.144 0.000 0.989 188 E CA 1.908 58.215 56.400 -0.155 0.000 0.800 188 E CB -0.654 29.030 29.700 -0.026 0.000 0.746 188 E HN 0.381 nan 8.360 nan 0.000 0.452 189 E N 1.214 121.374 120.200 -0.066 0.000 2.072 189 E HA -0.132 4.212 4.350 -0.010 0.000 0.190 189 E C 1.908 178.483 176.600 -0.042 0.000 0.982 189 E CA 0.973 57.350 56.400 -0.038 0.000 0.803 189 E CB 0.091 29.786 29.700 -0.008 0.000 0.755 189 E HN 0.154 nan 8.360 nan 0.000 0.453 190 E N -0.006 120.153 120.200 -0.069 0.000 2.106 190 E HA -0.113 4.231 4.350 -0.010 0.000 0.192 190 E C 2.225 178.766 176.600 -0.098 0.000 0.984 190 E CA 1.119 57.483 56.400 -0.060 0.000 0.806 190 E CB -0.084 29.585 29.700 -0.051 0.000 0.750 190 E HN 0.201 nan 8.360 nan 0.000 0.458 191 V N 2.752 122.506 119.914 -0.267 0.000 2.255 191 V HA -0.322 3.792 4.120 -0.010 0.000 0.247 191 V C 2.596 178.724 176.094 0.056 0.000 1.051 191 V CA 2.477 64.634 62.300 -0.239 0.000 1.018 191 V CB -0.671 30.838 31.823 -0.523 0.000 0.641 191 V HN 0.354 nan 8.190 nan 0.000 0.445 192 K N 0.294 120.780 120.400 0.142 0.000 2.063 192 K HA -0.262 4.052 4.320 -0.010 0.000 0.208 192 K C 2.009 178.694 176.600 0.143 0.000 1.048 192 K CA 2.082 58.538 56.287 0.281 0.000 0.928 192 K CB -0.447 32.173 32.500 0.200 0.000 0.713 192 K HN 0.493 nan 8.250 nan 0.000 0.442 193 Q N -0.281 119.564 119.800 0.076 0.000 2.119 193 Q HA -0.125 4.209 4.340 -0.010 0.000 0.201 193 Q C 2.038 178.059 176.000 0.035 0.000 0.972 193 Q CA 1.467 57.299 55.803 0.048 0.000 0.847 193 Q CB -0.205 28.555 28.738 0.036 0.000 0.903 193 Q HN 0.368 nan 8.270 nan 0.000 0.433 194 F N 1.187 121.078 119.950 -0.097 0.000 2.113 194 F HA -0.174 4.347 4.527 -0.009 0.000 0.297 194 F C 2.220 177.913 175.800 -0.178 0.000 1.103 194 F CA 1.368 59.274 58.000 -0.156 0.000 1.248 194 F CB -0.286 38.601 39.000 -0.189 0.000 0.999 194 F HN -0.001 nan 8.300 nan 0.000 0.475 195 A N 0.009 122.814 122.820 -0.026 0.000 1.902 195 A HA -0.202 4.112 4.320 -0.010 0.000 0.217 195 A C 2.101 179.591 177.584 -0.157 0.000 1.181 195 A CA 1.913 53.852 52.037 -0.163 0.000 0.623 195 A CB -0.865 17.963 19.000 -0.286 0.000 0.818 195 A HN 0.557 nan 8.150 nan 0.000 0.443 196 E N -0.815 119.345 120.200 -0.065 0.000 2.106 196 E HA -0.189 4.155 4.350 -0.010 0.000 0.192 196 E C 2.269 178.814 176.600 -0.092 0.000 0.984 196 E CA 0.993 57.367 56.400 -0.043 0.000 0.806 196 E CB -0.207 29.504 29.700 0.018 0.000 0.750 196 E HN 0.660 nan 8.360 nan 0.000 0.458 197 R N 1.265 121.676 120.500 -0.148 0.000 2.091 197 R HA -0.155 4.179 4.340 -0.010 0.000 0.238 197 R C 2.234 178.397 176.300 -0.228 0.000 1.136 197 R CA 1.124 57.113 56.100 -0.185 0.000 0.959 197 R CB -0.240 29.913 30.300 -0.244 0.000 0.856 197 R HN 0.152 nan 8.270 nan 0.000 0.437 198 L N 0.979 121.996 121.223 -0.344 0.000 2.093 198 L HA -0.123 4.210 4.340 -0.010 0.000 0.208 198 L C 2.650 179.433 176.870 -0.145 0.000 1.085 198 L CA 1.524 56.192 54.840 -0.287 0.000 0.755 198 L CB -0.414 41.430 42.059 -0.358 0.000 0.904 198 L HN 0.381 nan 8.230 nan 0.000 0.435 199 S N -0.177 115.450 115.700 -0.122 0.000 2.500 199 S HA -0.075 4.389 4.470 -0.010 0.000 0.239 199 S C 1.769 176.358 174.600 -0.019 0.000 0.989 199 S CA 0.763 58.925 58.200 -0.062 0.000 0.951 199 S CB -0.158 63.009 63.200 -0.056 0.000 0.759 199 S HN 0.339 nan 8.310 nan 0.000 0.523 200 A N 0.552 123.364 122.820 -0.014 0.000 2.267 200 A HA 0.507 4.821 4.320 -0.010 0.000 0.213 200 A C 1.029 178.688 177.584 0.125 0.000 1.192 200 A CA -0.264 51.802 52.037 0.047 0.000 0.851 200 A CB -0.252 18.766 19.000 0.031 0.000 0.881 200 A HN 0.570 nan 8.150 nan 0.000 0.494 201 M N -0.060 119.567 119.600 0.045 0.000 2.159 201 M HA 0.248 4.722 4.480 -0.010 0.000 0.293 201 M C -2.345 173.886 176.300 -0.114 0.000 1.186 201 M CA -1.854 53.450 55.300 0.006 0.000 1.073 201 M CB -0.005 32.551 32.600 -0.072 0.000 1.419 201 M HN -0.188 nan 8.290 nan 0.000 0.490 202 P HA 0.080 nan 4.420 nan 0.000 0.264 202 P C 0.057 177.244 177.300 -0.188 0.000 1.537 202 P CA 0.245 63.099 63.100 -0.410 0.000 1.189 202 P CB -0.293 31.009 31.700 -0.664 0.000 1.687 203 T N 1.451 115.948 114.554 -0.096 0.000 2.737 203 T HA -0.184 4.160 4.350 -0.010 0.000 0.269 203 T C 1.701 176.371 174.700 -0.050 0.000 1.040 203 T CA 1.274 63.341 62.100 -0.054 0.000 1.142 203 T CB -0.186 68.669 68.868 -0.021 0.000 0.861 203 T HN 0.303 nan 8.240 nan 0.000 0.456 204 K N 1.275 121.644 120.400 -0.053 0.000 2.097 204 K HA 0.179 4.493 4.320 -0.010 0.000 0.205 204 K C 2.648 179.212 176.600 -0.059 0.000 1.050 204 K CA 1.158 57.419 56.287 -0.043 0.000 0.938 204 K CB -0.718 31.763 32.500 -0.032 0.000 0.718 204 K HN 0.400 nan 8.250 nan 0.000 0.442 205 A N 1.331 124.098 122.820 -0.089 0.000 1.930 205 A HA -0.100 4.214 4.320 -0.010 0.000 0.217 205 A C 2.254 179.795 177.584 -0.072 0.000 1.175 205 A CA 1.100 53.081 52.037 -0.095 0.000 0.627 205 A CB -0.521 18.399 19.000 -0.134 0.000 0.815 205 A HN 0.189 nan 8.150 nan 0.000 0.443 206 I N -0.367 120.163 120.570 -0.068 0.000 2.252 206 I HA -0.186 3.978 4.170 -0.010 0.000 0.245 206 I C 2.685 178.785 176.117 -0.029 0.000 1.102 206 I CA 1.093 62.370 61.300 -0.037 0.000 1.385 206 I CB -0.578 37.409 38.000 -0.022 0.000 1.064 206 I HN 0.394 nan 8.210 nan 0.000 0.414 207 G N 0.980 109.762 108.800 -0.030 0.000 2.418 207 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.217 207 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.217 207 G C 1.717 176.598 174.900 -0.031 0.000 1.158 207 G CA 0.447 45.533 45.100 -0.024 0.000 0.771 207 G HN 0.260 nan 8.290 nan 0.000 0.545 208 L N 0.038 121.239 121.223 -0.037 0.000 2.093 208 L HA 0.028 4.362 4.340 -0.010 0.000 0.208 208 L C 2.820 179.669 176.870 -0.035 0.000 1.085 208 L CA 0.438 55.253 54.840 -0.041 0.000 0.755 208 L CB -0.298 41.730 42.059 -0.053 0.000 0.904 208 L HN 0.204 nan 8.230 nan 0.000 0.435 209 I N -0.085 120.466 120.570 -0.031 0.000 2.163 209 I HA -0.339 3.825 4.170 -0.010 0.000 0.243 209 I C 2.531 178.637 176.117 -0.018 0.000 1.085 209 I CA 1.538 62.828 61.300 -0.017 0.000 1.347 209 I CB -0.276 37.712 38.000 -0.019 0.000 1.044 209 I HN 0.202 nan 8.210 nan 0.000 0.408 210 K N 0.162 120.541 120.400 -0.036 0.000 2.097 210 K HA -0.205 4.109 4.320 -0.010 0.000 0.206 210 K C 2.281 178.846 176.600 -0.057 0.000 1.049 210 K CA 1.165 57.418 56.287 -0.056 0.000 0.933 210 K CB -0.196 32.264 32.500 -0.067 0.000 0.717 210 K HN 0.214 nan 8.250 nan 0.000 0.442 211 R N 1.109 121.583 120.500 -0.043 0.000 2.073 211 R HA -0.091 4.243 4.340 -0.010 0.000 0.234 211 R C 2.178 178.475 176.300 -0.005 0.000 1.134 211 R CA 1.186 57.263 56.100 -0.037 0.000 0.952 211 R CB -0.173 30.107 30.300 -0.032 0.000 0.850 211 R HN 0.139 nan 8.270 nan 0.000 0.433 212 L N 0.567 121.799 121.223 0.016 0.000 2.141 212 L HA -0.154 4.180 4.340 -0.010 0.000 0.209 212 L C 2.348 179.321 176.870 0.171 0.000 1.094 212 L CA 0.852 55.752 54.840 0.100 0.000 0.763 212 L CB -0.262 41.859 42.059 0.103 0.000 0.908 212 L HN 0.287 nan 8.230 nan 0.000 0.437 213 L N -0.701 120.565 121.223 0.072 0.000 2.083 213 L HA -0.199 4.135 4.340 -0.010 0.000 0.209 213 L C 2.783 179.681 176.870 0.046 0.000 1.083 213 L CA 1.156 56.021 54.840 0.041 0.000 0.752 213 L CB -0.385 41.670 42.059 -0.006 0.000 0.899 213 L HN 0.195 nan 8.230 nan 0.000 0.433 214 R N -0.364 120.150 120.500 0.024 0.000 2.073 214 R HA -0.143 4.191 4.340 -0.010 0.000 0.234 214 R C 2.313 178.668 176.300 0.092 0.000 1.134 214 R CA 1.191 57.314 56.100 0.040 0.000 0.952 214 R CB -0.185 30.091 30.300 -0.040 0.000 0.850 214 R HN 0.283 nan 8.270 nan 0.000 0.433 215 E N 0.270 120.536 120.200 0.110 0.000 2.058 215 E HA -0.206 4.138 4.350 -0.010 0.000 0.194 215 E C 1.984 178.720 176.600 0.227 0.000 0.997 215 E CA 1.319 57.818 56.400 0.164 0.000 0.801 215 E CB -0.449 29.345 29.700 0.157 0.000 0.746 215 E HN 0.168 nan 8.360 nan 0.000 0.450 216 S N 1.074 116.907 115.700 0.220 0.000 2.374 216 S HA -0.203 4.261 4.470 -0.010 0.000 0.227 216 S C 1.705 176.302 174.600 -0.005 0.000 1.037 216 S CA 1.807 59.995 58.200 -0.020 0.000 1.024 216 S CB -0.148 62.967 63.200 -0.141 0.000 0.861 216 S HN 0.409 nan 8.310 nan 0.000 0.456 217 E N -0.300 119.924 120.200 0.040 0.000 2.435 217 E HA 0.024 4.368 4.350 -0.010 0.000 0.195 217 E C 1.321 177.962 176.600 0.070 0.000 1.029 217 E CA 0.610 57.033 56.400 0.038 0.000 0.865 217 E CB -0.086 29.646 29.700 0.054 0.000 0.833 217 E HN 0.667 nan 8.360 nan 0.000 0.510 218 E N 0.319 120.572 120.200 0.088 0.000 2.514 218 E HA 0.112 4.456 4.350 -0.010 0.000 0.215 218 E C 0.237 176.880 176.600 0.072 0.000 0.946 218 E CA 0.050 56.501 56.400 0.084 0.000 1.038 218 E CB 1.204 30.957 29.700 0.089 0.000 1.069 218 E HN -0.051 nan 8.360 nan 0.000 0.503 219 T N 0.610 115.216 114.554 0.088 0.000 2.910 219 T HA 0.290 4.634 4.350 -0.010 0.000 0.287 219 T C -0.183 174.575 174.700 0.098 0.000 1.050 219 T CA -0.559 61.595 62.100 0.091 0.000 1.011 219 T CB 1.541 70.471 68.868 0.103 0.000 1.195 219 T HN 0.109 nan 8.240 nan 0.000 0.540 220 T N 0.243 114.854 114.554 0.096 0.000 2.849 220 T HA 0.326 4.670 4.350 -0.010 0.000 0.284 220 T C 1.137 175.945 174.700 0.179 0.000 1.004 220 T CA -0.566 61.605 62.100 0.119 0.000 1.021 220 T CB 0.365 69.291 68.868 0.098 0.000 1.013 220 T HN 0.458 nan 8.240 nan 0.000 0.527 221 F N 1.363 121.343 119.950 0.051 0.000 2.065 221 F HA -0.157 4.364 4.527 -0.010 0.000 0.298 221 F C 1.917 177.786 175.800 0.115 0.000 1.112 221 F CA 2.132 60.177 58.000 0.075 0.000 1.212 221 F CB -0.632 38.386 39.000 0.029 0.000 0.975 221 F HN 0.624 nan 8.300 nan 0.000 0.476 222 D N -0.110 120.326 120.400 0.059 0.000 2.104 222 D HA -0.173 4.461 4.640 -0.010 0.000 0.194 222 D C 2.473 178.719 176.300 -0.090 0.000 0.994 222 D CA 1.472 55.441 54.000 -0.053 0.000 0.830 222 D CB -0.361 40.466 40.800 0.044 0.000 0.959 222 D HN 0.349 nan 8.370 nan 0.000 0.452 223 R N -0.745 119.742 120.500 -0.022 0.000 2.090 223 R HA -0.106 4.228 4.340 -0.010 0.000 0.228 223 R C 2.295 178.552 176.300 -0.071 0.000 1.110 223 R CA 0.529 56.608 56.100 -0.034 0.000 0.973 223 R CB -0.403 29.900 30.300 0.005 0.000 0.869 223 R HN 0.240 nan 8.270 nan 0.000 0.440 224 Y N 1.859 122.080 120.300 -0.132 0.000 2.114 224 Y HA -0.276 4.268 4.550 -0.010 0.000 0.282 224 Y C 1.863 177.645 175.900 -0.197 0.000 1.165 224 Y CA 1.692 59.706 58.100 -0.144 0.000 1.148 224 Y CB -0.314 38.068 38.460 -0.130 0.000 0.972 224 Y HN -0.036 nan 8.280 nan 0.000 0.504 225 L N -0.162 120.871 121.223 -0.317 0.000 2.127 225 L HA -0.213 4.121 4.340 -0.010 0.000 0.211 225 L C 2.454 179.147 176.870 -0.295 0.000 1.089 225 L CA 1.434 56.071 54.840 -0.338 0.000 0.757 225 L CB -0.606 41.256 42.059 -0.328 0.000 0.899 225 L HN 0.275 nan 8.230 nan 0.000 0.434 226 E N 0.063 120.120 120.200 -0.238 0.000 2.072 226 E HA -0.138 4.206 4.350 -0.010 0.000 0.191 226 E C 2.364 178.838 176.600 -0.210 0.000 0.985 226 E CA 0.738 57.031 56.400 -0.179 0.000 0.801 226 E CB -0.095 29.533 29.700 -0.121 0.000 0.750 226 E HN 0.390 nan 8.360 nan 0.000 0.452 227 R N 0.915 121.249 120.500 -0.277 0.000 2.081 227 R HA -0.126 4.208 4.340 -0.010 0.000 0.235 227 R C 2.225 178.320 176.300 -0.341 0.000 1.131 227 R CA 1.019 56.946 56.100 -0.288 0.000 0.960 227 R CB -0.679 29.434 30.300 -0.311 0.000 0.856 227 R HN 0.402 nan 8.270 nan 0.000 0.436 228 E N 0.625 120.515 120.200 -0.516 0.000 2.058 228 E HA -0.162 4.182 4.350 -0.010 0.000 0.194 228 E C 1.863 178.328 176.600 -0.225 0.000 0.997 228 E CA 1.295 57.452 56.400 -0.405 0.000 0.801 228 E CB -0.005 29.422 29.700 -0.454 0.000 0.746 228 E HN 0.293 nan 8.360 nan 0.000 0.450 229 A N 1.003 123.704 122.820 -0.199 0.000 1.902 229 A HA -0.226 4.088 4.320 -0.010 0.000 0.217 229 A C 2.048 179.562 177.584 -0.116 0.000 1.181 229 A CA 1.811 53.768 52.037 -0.134 0.000 0.623 229 A CB -0.595 18.335 19.000 -0.116 0.000 0.818 229 A HN 0.312 nan 8.150 nan 0.000 0.443 230 E N -0.063 120.063 120.200 -0.122 0.000 2.077 230 E HA -0.168 4.176 4.350 -0.010 0.000 0.193 230 E C 1.889 178.433 176.600 -0.093 0.000 0.989 230 E CA 1.693 58.035 56.400 -0.097 0.000 0.800 230 E CB -0.899 28.746 29.700 -0.092 0.000 0.746 230 E HN 0.563 nan 8.360 nan 0.000 0.452 231 C N 0.232 119.464 119.300 -0.112 0.000 2.425 231 C HA -0.080 4.374 4.460 -0.010 0.000 0.277 231 C C 2.638 177.571 174.990 -0.096 0.000 1.280 231 C CA 1.099 60.058 59.018 -0.098 0.000 1.744 231 C CB -0.885 26.791 27.740 -0.107 0.000 1.989 231 C HN 0.499 nan 8.230 nan 0.000 0.491 232 Q N 0.712 120.448 119.800 -0.107 0.000 2.187 232 Q HA -0.045 4.289 4.340 -0.010 0.000 0.199 232 Q C 2.397 178.331 176.000 -0.110 0.000 0.957 232 Q CA 1.141 56.874 55.803 -0.116 0.000 0.857 232 Q CB -0.422 28.248 28.738 -0.113 0.000 0.929 232 Q HN 0.591 nan 8.270 nan 0.000 0.453 233 R N -0.107 120.342 120.500 -0.086 0.000 2.083 233 R HA -0.152 4.182 4.340 -0.010 0.000 0.237 233 R C 1.973 178.239 176.300 -0.057 0.000 1.137 233 R CA 1.756 57.818 56.100 -0.064 0.000 0.951 233 R CB -0.396 29.873 30.300 -0.051 0.000 0.851 233 R HN 0.363 nan 8.270 nan 0.000 0.434 234 I N 0.867 121.402 120.570 -0.058 0.000 2.142 234 I HA -0.257 3.907 4.170 -0.010 0.000 0.240 234 I C 2.659 178.744 176.117 -0.052 0.000 1.078 234 I CA 1.529 62.801 61.300 -0.045 0.000 1.343 234 I CB -0.462 37.513 38.000 -0.043 0.000 1.046 234 I HN 0.269 nan 8.210 nan 0.000 0.405 235 A N 0.870 123.640 122.820 -0.083 0.000 1.972 235 A HA -0.117 4.197 4.320 -0.010 0.000 0.219 235 A C 2.400 179.912 177.584 -0.121 0.000 1.169 235 A CA 1.824 53.801 52.037 -0.101 0.000 0.635 235 A CB -1.418 17.500 19.000 -0.136 0.000 0.810 235 A HN 0.500 nan 8.150 nan 0.000 0.446 236 G N -0.786 107.918 108.800 -0.160 0.000 2.471 236 G HA2 -0.006 3.948 3.960 -0.010 0.000 0.219 236 G HA3 -0.006 3.948 3.960 -0.010 0.000 0.219 236 G C 1.346 176.294 174.900 0.081 0.000 1.125 236 G CA 0.783 45.779 45.100 -0.174 0.000 0.775 236 G HN 0.451 nan 8.290 nan 0.000 0.548 237 L N 0.104 121.353 121.223 0.042 0.000 2.529 237 L HA 0.158 4.492 4.340 -0.010 0.000 0.223 237 L C 1.494 178.407 176.870 0.072 0.000 1.113 237 L CA -0.131 54.745 54.840 0.060 0.000 0.861 237 L CB 0.093 42.167 42.059 0.025 0.000 1.012 237 L HN 0.022 nan 8.230 nan 0.000 0.461 238 T N -1.222 113.379 114.554 0.078 0.000 2.898 238 T HA 0.009 4.353 4.350 -0.010 0.000 0.301 238 T C 1.381 176.141 174.700 0.099 0.000 1.049 238 T CA 0.010 62.153 62.100 0.070 0.000 1.095 238 T CB 1.584 70.479 68.868 0.045 0.000 0.976 238 T HN 0.051 nan 8.240 nan 0.000 0.539 239 S N 1.863 117.611 115.700 0.080 0.000 2.406 239 S HA -0.089 4.375 4.470 -0.010 0.000 0.228 239 S C 1.666 176.342 174.600 0.126 0.000 1.020 239 S CA 0.751 59.002 58.200 0.085 0.000 0.965 239 S CB -0.184 63.058 63.200 0.071 0.000 0.798 239 S HN 0.661 nan 8.310 nan 0.000 0.488 240 D N 0.509 120.998 120.400 0.148 0.000 2.144 240 D HA -0.122 4.512 4.640 -0.010 0.000 0.199 240 D C 1.741 178.199 176.300 0.264 0.000 0.984 240 D CA 1.131 55.276 54.000 0.241 0.000 0.834 240 D CB -0.429 40.424 40.800 0.089 0.000 0.955 240 D HN 0.459 nan 8.370 nan 0.000 0.465 241 H N 1.617 120.730 119.070 0.071 0.000 2.319 241 H HA -0.088 4.463 4.556 -0.008 0.000 0.299 241 H C 2.009 177.393 175.328 0.093 0.000 1.092 241 H CA 2.377 58.459 56.048 0.057 0.000 1.302 241 H CB -0.027 29.741 29.762 0.010 0.000 1.373 241 H HN 0.146 nan 8.280 nan 0.000 0.497 242 R N 0.051 120.491 120.500 -0.100 0.000 2.115 242 R HA -0.103 4.231 4.340 -0.010 0.000 0.230 242 R C 2.152 178.436 176.300 -0.027 0.000 1.111 242 R CA 1.597 57.608 56.100 -0.147 0.000 0.976 242 R CB -0.320 29.941 30.300 -0.066 0.000 0.870 242 R HN 0.364 nan 8.270 nan 0.000 0.445 243 E N 1.451 121.687 120.200 0.059 0.000 2.077 243 E HA -0.113 4.231 4.350 -0.010 0.000 0.193 243 E C 2.095 178.739 176.600 0.074 0.000 0.989 243 E CA 1.936 58.371 56.400 0.060 0.000 0.800 243 E CB -0.625 29.115 29.700 0.066 0.000 0.746 243 E HN 0.447 nan 8.360 nan 0.000 0.452 244 G N -0.064 108.873 108.800 0.228 0.000 2.422 244 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.218 244 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.218 244 G C 1.686 176.655 174.900 0.115 0.000 1.146 244 G CA 1.078 46.336 45.100 0.264 0.000 0.769 244 G HN 0.264 nan 8.290 nan 0.000 0.547 245 V N 0.734 120.654 119.914 0.010 0.000 2.379 245 V HA -0.053 4.061 4.120 -0.010 0.000 0.245 245 V C 2.708 178.880 176.094 0.130 0.000 1.044 245 V CA 1.532 63.822 62.300 -0.015 0.000 1.036 245 V CB -0.220 31.533 31.823 -0.116 0.000 0.664 245 V HN 0.173 nan 8.190 nan 0.000 0.453 246 K N 0.634 121.094 120.400 0.100 0.000 2.283 246 K HA 0.014 4.328 4.320 -0.010 0.000 0.202 246 K C 2.043 178.711 176.600 0.113 0.000 1.048 246 K CA 1.396 57.757 56.287 0.124 0.000 0.948 246 K CB -0.444 32.091 32.500 0.059 0.000 0.742 246 K HN 0.500 nan 8.250 nan 0.000 0.458 247 A N -0.005 122.863 122.820 0.081 0.000 2.044 247 A HA 0.010 4.324 4.320 -0.010 0.000 0.213 247 A C 1.936 179.565 177.584 0.074 0.000 1.169 247 A CA 0.094 52.156 52.037 0.040 0.000 0.724 247 A CB -0.362 18.617 19.000 -0.035 0.000 0.840 247 A HN 0.263 nan 8.150 nan 0.000 0.463 248 F N -0.227 119.693 119.950 -0.051 0.000 2.060 248 F HA 0.001 4.526 4.527 -0.003 0.000 0.295 248 F C 1.359 177.121 175.800 -0.063 0.000 1.120 248 F CA 1.312 59.245 58.000 -0.112 0.000 1.205 248 F CB -0.258 38.597 39.000 -0.242 0.000 0.986 248 F HN 0.155 nan 8.300 nan 0.000 0.470 249 F N 0.895 121.003 119.950 0.263 0.000 2.707 249 F HA 0.041 4.559 4.527 -0.016 0.000 0.299 249 F C 0.815 176.611 175.800 -0.007 0.000 1.259 249 F CA 0.331 58.394 58.000 0.105 0.000 1.437 249 F CB -0.315 38.803 39.000 0.197 0.000 1.071 249 F HN 0.204 nan 8.300 nan 0.000 0.518 250 E N -0.528 119.734 120.200 0.103 0.000 2.794 250 E HA -0.014 4.330 4.350 -0.010 0.000 0.203 250 E C 0.301 176.886 176.600 -0.024 0.000 0.953 250 E CA -0.166 56.258 56.400 0.039 0.000 1.284 250 E CB 0.517 30.243 29.700 0.043 0.000 1.077 250 E HN -0.062 nan 8.360 nan 0.000 0.508 251 K N 1.663 122.013 120.400 -0.083 0.000 3.156 251 K HA -0.220 4.094 4.320 -0.010 0.000 0.266 251 K C -0.723 175.838 176.600 -0.065 0.000 0.966 251 K CA 0.695 56.920 56.287 -0.103 0.000 0.719 251 K CB -1.045 31.404 32.500 -0.085 0.000 1.333 251 K HN 0.295 nan 8.250 nan 0.000 0.468 252 R N 0.725 121.192 120.500 -0.055 0.000 2.854 252 R HA 0.347 4.681 4.340 -0.010 0.000 0.271 252 R C -0.889 175.379 176.300 -0.054 0.000 0.994 252 R CA -0.949 55.123 56.100 -0.046 0.000 0.945 252 R CB 1.066 31.344 30.300 -0.037 0.000 1.194 252 R HN -0.027 nan 8.270 nan 0.000 0.476 253 K N 3.693 124.054 120.400 -0.065 0.000 2.349 253 K HA 0.233 4.547 4.320 -0.010 0.000 0.288 253 K C -2.163 174.343 176.600 -0.157 0.000 1.058 253 K CA -1.624 54.611 56.287 -0.088 0.000 0.953 253 K CB 0.834 33.290 32.500 -0.073 0.000 0.997 253 K HN 0.324 nan 8.250 nan 0.000 0.477 254 P HA 0.055 nan 4.420 nan 0.000 0.275 254 P C -1.145 175.791 177.300 -0.608 0.000 1.227 254 P CA -0.553 62.249 63.100 -0.497 0.000 0.781 254 P CB 0.803 32.024 31.700 -0.799 0.000 0.906 255 L N 4.322 125.244 121.223 -0.501 0.000 2.294 255 L HA 0.462 4.796 4.340 -0.010 0.000 0.283 255 L C -1.144 175.548 176.870 -0.296 0.000 1.015 255 L CA -0.585 54.045 54.840 -0.350 0.000 0.831 255 L CB -0.188 41.778 42.059 -0.156 0.000 1.217 255 L HN 0.080 nan 8.230 nan 0.000 0.420 256 F N 3.117 123.069 119.950 0.002 0.000 2.397 256 F HA 0.457 4.982 4.527 -0.004 0.000 0.331 256 F C 1.296 177.098 175.800 0.003 0.000 1.090 256 F CA -0.306 57.697 58.000 0.005 0.000 1.065 256 F CB 1.474 40.476 39.000 0.002 0.000 1.184 256 F HN 0.532 nan 8.300 nan 0.000 0.499 257 Q N 1.005 120.936 119.800 0.219 0.000 2.280 257 Q HA 0.252 4.586 4.340 -0.010 0.000 0.228 257 Q C 1.173 177.225 176.000 0.086 0.000 0.857 257 Q CA 0.451 56.324 55.803 0.117 0.000 0.939 257 Q CB 1.082 29.870 28.738 0.083 0.000 1.114 257 Q HN 1.091 nan 8.270 nan 0.000 0.514 258 G N 2.139 110.987 108.800 0.081 0.000 2.141 258 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.231 258 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.231 258 G C -0.250 174.664 174.900 0.023 0.000 0.984 258 G CA 0.405 45.523 45.100 0.030 0.000 0.660 258 G HN 0.483 nan 8.290 nan 0.000 0.525 259 N N 0.000 118.723 118.700 0.039 0.000 1.763 259 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 259 N CA 0.000 53.069 53.050 0.033 0.000 0.885 259 N CB 0.000 38.507 38.487 0.034 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667