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 2xbl_1_D DATA FIRST_RESID 3 DATA SEQUENCE NRELTYITNS IAEAQRVMAA MLADERLLAT VRKVADACIA SIAQGGKVLL DATA SEQUENCE AGNGGSAADA QHIAGEFVSR FAFDRPGLPA VALTTDTSIL TAIGNDYGYE DATA SEQUENCE KLFSRQVQAL GNEGDVLIGY STSGKSPNIL AAFREAKAKG MTCVGFTGNR DATA SEQUENCE GGEMRELCDL LLEVPSADTP KIQEGHLVLG HIVCGLVEHS IFGKQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.529 175.510 0.032 0.000 1.280 3 N CA 0.000 53.063 53.050 0.022 0.000 0.885 3 N CB 0.000 38.497 38.487 0.016 0.000 1.341 4 R N 0.232 120.749 120.500 0.029 0.000 2.105 4 R HA -0.034 4.309 4.340 0.004 0.000 0.239 4 R C 1.265 177.605 176.300 0.067 0.000 1.135 4 R CA 2.005 58.129 56.100 0.041 0.000 0.967 4 R CB -0.319 29.994 30.300 0.022 0.000 0.861 4 R HN 0.634 nan 8.270 nan 0.000 0.442 5 E N 0.713 120.942 120.200 0.048 0.000 2.072 5 E HA -0.165 4.187 4.350 0.004 0.000 0.191 5 E C 2.054 178.723 176.600 0.116 0.000 0.985 5 E CA 0.825 57.266 56.400 0.069 0.000 0.801 5 E CB -0.096 29.623 29.700 0.031 0.000 0.750 5 E HN 0.267 nan 8.360 nan 0.000 0.452 6 L N 0.887 122.155 121.223 0.076 0.000 2.093 6 L HA -0.170 4.173 4.340 0.004 0.000 0.208 6 L C 2.312 179.224 176.870 0.069 0.000 1.085 6 L CA 1.237 56.116 54.840 0.066 0.000 0.755 6 L CB -0.299 41.784 42.059 0.041 0.000 0.904 6 L HN 0.222 nan 8.230 nan 0.000 0.435 7 T N -1.297 113.301 114.554 0.073 0.000 2.720 7 T HA -0.280 4.073 4.350 0.004 0.000 0.268 7 T C 1.549 176.301 174.700 0.086 0.000 1.037 7 T CA 1.645 63.785 62.100 0.065 0.000 1.144 7 T CB -0.389 68.517 68.868 0.063 0.000 0.864 7 T HN 0.403 nan 8.240 nan 0.000 0.444 8 Y N 1.434 121.737 120.300 0.005 0.000 2.181 8 Y HA -0.092 4.460 4.550 0.004 0.000 0.288 8 Y C 1.975 177.878 175.900 0.006 0.000 1.146 8 Y CA 0.943 59.046 58.100 0.005 0.000 1.164 8 Y CB -0.431 38.032 38.460 0.005 0.000 0.982 8 Y HN 0.181 nan 8.280 nan 0.000 0.515 9 I N -0.296 120.315 120.570 0.069 0.000 2.142 9 I HA -0.343 3.829 4.170 0.004 0.000 0.240 9 I C 2.592 178.664 176.117 -0.074 0.000 1.078 9 I CA 2.027 63.319 61.300 -0.013 0.000 1.343 9 I CB -0.874 37.162 38.000 0.060 0.000 1.046 9 I HN 0.370 nan 8.210 nan 0.000 0.405 10 T N -1.344 113.190 114.554 -0.033 0.000 2.746 10 T HA -0.219 4.133 4.350 0.004 0.000 0.267 10 T C 1.659 176.320 174.700 -0.064 0.000 1.039 10 T CA 1.868 63.947 62.100 -0.035 0.000 1.142 10 T CB -0.770 68.091 68.868 -0.010 0.000 0.866 10 T HN 0.284 nan 8.240 nan 0.000 0.444 11 N N 1.054 119.703 118.700 -0.085 0.000 2.166 11 N HA -0.075 4.667 4.740 0.004 0.000 0.186 11 N C 2.010 177.432 175.510 -0.146 0.000 1.019 11 N CA 1.515 54.506 53.050 -0.098 0.000 0.856 11 N CB -0.477 37.957 38.487 -0.088 0.000 0.993 11 N HN 0.412 nan 8.380 nan 0.000 0.426 12 S N -0.163 115.389 115.700 -0.246 0.000 2.368 12 S HA 0.006 4.479 4.470 0.004 0.000 0.224 12 S C 1.893 176.412 174.600 -0.136 0.000 1.029 12 S CA 0.871 58.917 58.200 -0.257 0.000 0.988 12 S CB -0.233 62.727 63.200 -0.401 0.000 0.838 12 S HN 0.354 nan 8.310 nan 0.000 0.462 13 I N 1.595 122.103 120.570 -0.103 0.000 2.252 13 I HA -0.170 4.003 4.170 0.004 0.000 0.245 13 I C 2.691 178.782 176.117 -0.043 0.000 1.102 13 I CA 1.027 62.293 61.300 -0.056 0.000 1.385 13 I CB -0.501 37.476 38.000 -0.037 0.000 1.064 13 I HN 0.253 nan 8.210 nan 0.000 0.414 14 A N 0.605 123.397 122.820 -0.047 0.000 1.902 14 A HA -0.224 4.098 4.320 0.004 0.000 0.217 14 A C 2.203 179.768 177.584 -0.033 0.000 1.181 14 A CA 1.666 53.683 52.037 -0.033 0.000 0.623 14 A CB -0.573 18.409 19.000 -0.031 0.000 0.818 14 A HN 0.441 nan 8.150 nan 0.000 0.443 15 E N -0.283 119.889 120.200 -0.047 0.000 2.077 15 E HA -0.130 4.223 4.350 0.004 0.000 0.193 15 E C 2.317 178.898 176.600 -0.032 0.000 0.989 15 E CA 0.938 57.314 56.400 -0.041 0.000 0.800 15 E CB -0.290 29.377 29.700 -0.056 0.000 0.746 15 E HN 0.633 nan 8.360 nan 0.000 0.452 16 A N 1.357 124.157 122.820 -0.034 0.000 1.902 16 A HA -0.274 4.049 4.320 0.004 0.000 0.217 16 A C 2.146 179.724 177.584 -0.009 0.000 1.181 16 A CA 1.620 53.645 52.037 -0.020 0.000 0.623 16 A CB -0.550 18.439 19.000 -0.018 0.000 0.818 16 A HN 0.239 nan 8.150 nan 0.000 0.443 17 Q N -0.851 118.943 119.800 -0.010 0.000 2.096 17 Q HA -0.231 4.111 4.340 0.004 0.000 0.204 17 Q C 2.082 178.080 176.000 -0.002 0.000 0.982 17 Q CA 1.464 57.265 55.803 -0.003 0.000 0.850 17 Q CB -0.085 28.650 28.738 -0.005 0.000 0.901 17 Q HN 0.467 nan 8.270 nan 0.000 0.422 18 R N -0.233 120.262 120.500 -0.008 0.000 2.115 18 R HA -0.034 4.309 4.340 0.004 0.000 0.226 18 R C 2.297 178.594 176.300 -0.004 0.000 1.100 18 R CA 0.781 56.877 56.100 -0.006 0.000 0.980 18 R CB -0.869 29.425 30.300 -0.010 0.000 0.875 18 R HN 0.212 nan 8.270 nan 0.000 0.445 19 V N 1.469 121.380 119.914 -0.005 0.000 2.295 19 V HA -0.259 3.864 4.120 0.004 0.000 0.246 19 V C 2.465 178.562 176.094 0.005 0.000 1.049 19 V CA 1.563 63.862 62.300 -0.003 0.000 1.024 19 V CB -0.396 31.423 31.823 -0.006 0.000 0.648 19 V HN 0.145 nan 8.190 nan 0.000 0.447 20 M N 0.107 119.712 119.600 0.009 0.000 2.080 20 M HA -0.147 4.336 4.480 0.004 0.000 0.260 20 M C 2.431 178.738 176.300 0.012 0.000 1.068 20 M CA 2.323 57.633 55.300 0.017 0.000 1.109 20 M CB -1.758 30.854 32.600 0.021 0.000 1.342 20 M HN 0.392 nan 8.290 nan 0.000 0.405 21 A N 0.179 123.004 122.820 0.007 0.000 1.902 21 A HA -0.001 4.322 4.320 0.004 0.000 0.217 21 A C 2.461 180.047 177.584 0.003 0.000 1.181 21 A CA 2.284 54.324 52.037 0.005 0.000 0.623 21 A CB -0.954 18.047 19.000 0.002 0.000 0.818 21 A HN 0.497 nan 8.150 nan 0.000 0.443 22 A N -0.688 122.132 122.820 0.001 0.000 1.930 22 A HA -0.072 4.251 4.320 0.004 0.000 0.217 22 A C 2.251 179.834 177.584 -0.001 0.000 1.175 22 A CA 1.667 53.704 52.037 -0.001 0.000 0.627 22 A CB -0.513 18.486 19.000 -0.003 0.000 0.815 22 A HN 0.526 nan 8.150 nan 0.000 0.443 23 M N -1.300 118.301 119.600 0.002 0.000 2.117 23 M HA -0.124 4.359 4.480 0.004 0.000 0.262 23 M C 2.193 178.494 176.300 0.001 0.000 1.065 23 M CA 1.361 56.662 55.300 0.002 0.000 1.114 23 M CB -0.476 32.130 32.600 0.011 0.000 1.361 23 M HN 0.450 nan 8.290 nan 0.000 0.408 24 L N 0.640 121.866 121.223 0.005 0.000 2.079 24 L HA -0.100 4.243 4.340 0.004 0.000 0.210 24 L C 2.311 179.181 176.870 -0.000 0.000 1.081 24 L CA 1.878 56.721 54.840 0.005 0.000 0.752 24 L CB -0.557 41.507 42.059 0.007 0.000 0.896 24 L HN 0.209 nan 8.230 nan 0.000 0.433 25 A N -2.070 120.749 122.820 -0.002 0.000 2.251 25 A HA 0.011 4.334 4.320 0.004 0.000 0.209 25 A C 0.821 178.400 177.584 -0.007 0.000 1.187 25 A CA 0.190 52.225 52.037 -0.004 0.000 0.823 25 A CB -0.458 18.540 19.000 -0.003 0.000 0.846 25 A HN 0.384 nan 8.150 nan 0.000 0.486 26 D N 0.605 120.999 120.400 -0.009 0.000 2.468 26 D HA 0.180 4.823 4.640 0.004 0.000 0.218 26 D C 0.715 177.004 176.300 -0.018 0.000 1.155 26 D CA -0.061 53.931 54.000 -0.014 0.000 0.924 26 D CB 0.397 41.187 40.800 -0.017 0.000 1.029 26 D HN 0.437 nan 8.370 nan 0.000 0.515 27 E N 2.207 122.397 120.200 -0.017 0.000 2.077 27 E HA -0.209 4.144 4.350 0.004 0.000 0.193 27 E C 1.812 178.398 176.600 -0.024 0.000 0.989 27 E CA 0.653 57.043 56.400 -0.018 0.000 0.800 27 E CB 0.294 29.985 29.700 -0.015 0.000 0.746 27 E HN 0.401 nan 8.360 nan 0.000 0.452 28 R N 0.851 121.334 120.500 -0.027 0.000 2.081 28 R HA -0.167 4.176 4.340 0.004 0.000 0.235 28 R C 2.432 178.704 176.300 -0.046 0.000 1.131 28 R CA 0.972 57.051 56.100 -0.035 0.000 0.960 28 R CB -0.239 30.040 30.300 -0.035 0.000 0.856 28 R HN 0.136 nan 8.270 nan 0.000 0.436 29 L N 1.230 122.425 121.223 -0.047 0.000 2.012 29 L HA -0.150 4.192 4.340 0.004 0.000 0.210 29 L C 2.046 178.880 176.870 -0.061 0.000 1.073 29 L CA 1.709 56.512 54.840 -0.062 0.000 0.748 29 L CB -0.416 41.612 42.059 -0.052 0.000 0.891 29 L HN 0.250 nan 8.230 nan 0.000 0.431 30 L N -0.782 120.417 121.223 -0.040 0.000 2.093 30 L HA -0.153 4.190 4.340 0.004 0.000 0.208 30 L C 2.652 179.503 176.870 -0.033 0.000 1.085 30 L CA 1.109 55.930 54.840 -0.031 0.000 0.755 30 L CB -1.089 40.960 42.059 -0.017 0.000 0.904 30 L HN 0.395 nan 8.230 nan 0.000 0.435 31 A N -0.142 122.657 122.820 -0.034 0.000 1.930 31 A HA -0.155 4.167 4.320 0.004 0.000 0.217 31 A C 2.349 179.906 177.584 -0.044 0.000 1.175 31 A CA 2.129 54.146 52.037 -0.033 0.000 0.627 31 A CB -0.737 18.244 19.000 -0.030 0.000 0.815 31 A HN 0.381 nan 8.150 nan 0.000 0.443 32 T N -0.465 114.052 114.554 -0.062 0.000 2.857 32 T HA -0.070 4.282 4.350 0.004 0.000 0.266 32 T C 1.851 176.495 174.700 -0.093 0.000 1.048 32 T CA 1.285 63.335 62.100 -0.083 0.000 1.139 32 T CB -0.348 68.456 68.868 -0.108 0.000 0.874 32 T HN 0.138 nan 8.240 nan 0.000 0.455 33 V N 2.063 121.921 119.914 -0.093 0.000 2.287 33 V HA -0.223 3.899 4.120 0.004 0.000 0.248 33 V C 2.697 178.769 176.094 -0.036 0.000 1.053 33 V CA 1.941 64.191 62.300 -0.082 0.000 1.027 33 V CB -0.588 31.200 31.823 -0.057 0.000 0.646 33 V HN 0.318 nan 8.190 nan 0.000 0.447 34 R N 0.950 121.435 120.500 -0.026 0.000 2.091 34 R HA -0.173 4.170 4.340 0.004 0.000 0.238 34 R C 2.156 178.450 176.300 -0.010 0.000 1.136 34 R CA 1.870 57.964 56.100 -0.009 0.000 0.959 34 R CB -0.529 29.765 30.300 -0.009 0.000 0.856 34 R HN 0.469 nan 8.270 nan 0.000 0.437 35 K N -0.453 119.932 120.400 -0.025 0.000 2.097 35 K HA -0.048 4.275 4.320 0.004 0.000 0.205 35 K C 1.974 178.562 176.600 -0.020 0.000 1.050 35 K CA 1.393 57.666 56.287 -0.025 0.000 0.938 35 K CB -0.069 32.408 32.500 -0.038 0.000 0.718 35 K HN 0.017 nan 8.250 nan 0.000 0.442 36 V N 1.431 121.329 119.914 -0.028 0.000 2.295 36 V HA -0.275 3.848 4.120 0.004 0.000 0.246 36 V C 2.361 178.475 176.094 0.034 0.000 1.049 36 V CA 2.110 64.406 62.300 -0.007 0.000 1.024 36 V CB -0.667 31.142 31.823 -0.024 0.000 0.648 36 V HN 0.362 nan 8.190 nan 0.000 0.447 37 A N -0.134 122.709 122.820 0.039 0.000 1.908 37 A HA -0.273 4.049 4.320 0.004 0.000 0.218 37 A C 1.989 179.599 177.584 0.043 0.000 1.181 37 A CA 2.109 54.181 52.037 0.059 0.000 0.627 37 A CB -0.703 18.327 19.000 0.050 0.000 0.818 37 A HN 0.549 nan 8.150 nan 0.000 0.445 38 D N 0.121 120.534 120.400 0.023 0.000 2.123 38 D HA -0.106 4.537 4.640 0.004 0.000 0.196 38 D C 2.239 178.548 176.300 0.015 0.000 0.992 38 D CA 1.649 55.657 54.000 0.014 0.000 0.833 38 D CB -0.508 40.295 40.800 0.004 0.000 0.954 38 D HN 0.435 nan 8.370 nan 0.000 0.455 39 A N 0.323 123.151 122.820 0.013 0.000 1.902 39 A HA -0.199 4.124 4.320 0.004 0.000 0.217 39 A C 2.566 180.165 177.584 0.024 0.000 1.181 39 A CA 1.451 53.494 52.037 0.011 0.000 0.623 39 A CB -0.932 18.070 19.000 0.003 0.000 0.818 39 A HN 0.365 nan 8.150 nan 0.000 0.443 40 C N -0.842 118.487 119.300 0.048 0.000 2.446 40 C HA -0.033 4.430 4.460 0.004 0.000 0.277 40 C C 2.558 177.590 174.990 0.070 0.000 1.275 40 C CA 0.839 59.904 59.018 0.078 0.000 1.727 40 C CB -1.349 26.486 27.740 0.158 0.000 2.010 40 C HN 0.630 nan 8.230 nan 0.000 0.486 41 I N 1.594 122.193 120.570 0.048 0.000 2.142 41 I HA -0.231 3.942 4.170 0.004 0.000 0.240 41 I C 2.791 178.909 176.117 0.001 0.000 1.078 41 I CA 1.779 63.087 61.300 0.014 0.000 1.343 41 I CB -0.599 37.401 38.000 0.001 0.000 1.046 41 I HN 0.276 nan 8.210 nan 0.000 0.405 42 A N -0.379 122.443 122.820 0.004 0.000 1.908 42 A HA -0.260 4.062 4.320 0.004 0.000 0.218 42 A C 2.485 180.070 177.584 0.001 0.000 1.181 42 A CA 2.317 54.353 52.037 -0.001 0.000 0.627 42 A CB -0.892 18.108 19.000 -0.001 0.000 0.818 42 A HN 0.421 nan 8.150 nan 0.000 0.445 43 S N -0.447 115.258 115.700 0.009 0.000 2.356 43 S HA -0.124 4.349 4.470 0.004 0.000 0.223 43 S C 1.913 176.520 174.600 0.011 0.000 1.032 43 S CA 1.491 59.696 58.200 0.009 0.000 1.005 43 S CB -0.498 62.709 63.200 0.011 0.000 0.867 43 S HN 0.484 nan 8.310 nan 0.000 0.449 44 I N 1.585 122.166 120.570 0.019 0.000 2.286 44 I HA -0.138 4.034 4.170 0.004 0.000 0.248 44 I C 2.745 178.861 176.117 -0.003 0.000 1.115 44 I CA 1.055 62.367 61.300 0.020 0.000 1.392 44 I CB -0.475 37.547 38.000 0.037 0.000 1.065 44 I HN 0.386 nan 8.210 nan 0.000 0.418 45 A N -0.369 122.441 122.820 -0.017 0.000 2.019 45 A HA -0.245 4.078 4.320 0.004 0.000 0.219 45 A C 2.156 179.733 177.584 -0.011 0.000 1.164 45 A CA 1.413 53.435 52.037 -0.026 0.000 0.644 45 A CB -0.451 18.530 19.000 -0.031 0.000 0.805 45 A HN 0.508 nan 8.150 nan 0.000 0.449 46 Q N -1.489 118.309 119.800 -0.004 0.000 2.201 46 Q HA 0.358 4.700 4.340 0.004 0.000 0.217 46 Q C 0.733 176.735 176.000 0.004 0.000 0.860 46 Q CA 0.401 56.204 55.803 -0.000 0.000 0.984 46 Q CB -0.089 28.649 28.738 -0.001 0.000 1.095 46 Q HN 0.803 nan 8.270 nan 0.000 0.477 47 G N -1.019 107.786 108.800 0.008 0.000 2.141 47 G HA2 -0.219 3.743 3.960 0.004 0.000 0.231 47 G HA3 -0.219 3.743 3.960 0.004 0.000 0.231 47 G C 0.274 175.182 174.900 0.014 0.000 0.984 47 G CA -0.222 44.886 45.100 0.013 0.000 0.660 47 G HN 0.564 nan 8.290 nan 0.000 0.525 48 G N -0.358 108.450 108.800 0.012 0.000 2.525 48 G HA2 0.788 4.751 3.960 0.004 0.000 0.287 48 G HA3 0.788 4.751 3.960 0.004 0.000 0.287 48 G C -0.018 174.890 174.900 0.014 0.000 1.350 48 G CA 0.060 45.165 45.100 0.010 0.000 1.039 48 G HN 1.108 nan 8.290 nan 0.000 0.513 49 K N -2.413 117.988 120.400 0.002 0.000 2.533 49 K HA 0.641 4.964 4.320 0.004 0.000 0.272 49 K C -1.837 174.739 176.600 -0.040 0.000 0.985 49 K CA -0.897 55.385 56.287 -0.007 0.000 0.876 49 K CB 2.058 34.551 32.500 -0.011 0.000 1.452 49 K HN 0.251 nan 8.250 nan 0.000 0.439 50 V N 2.471 122.330 119.914 -0.093 0.000 2.398 50 V HA 0.365 4.488 4.120 0.004 0.000 0.286 50 V C -0.360 175.626 176.094 -0.181 0.000 1.026 50 V CA -0.820 61.383 62.300 -0.162 0.000 0.868 50 V CB 1.024 32.662 31.823 -0.309 0.000 0.982 50 V HN 0.548 nan 8.190 nan 0.000 0.443 51 L N 5.921 127.058 121.223 -0.142 0.000 2.322 51 L HA 0.672 5.015 4.340 0.004 0.000 0.279 51 L C -0.933 175.834 176.870 -0.172 0.000 1.036 51 L CA -0.628 54.129 54.840 -0.139 0.000 0.807 51 L CB 1.705 43.704 42.059 -0.100 0.000 1.226 51 L HN 0.420 nan 8.230 nan 0.000 0.433 52 L N 2.506 123.618 121.223 -0.185 0.000 2.381 52 L HA 0.885 5.228 4.340 0.004 0.000 0.268 52 L C -0.397 176.309 176.870 -0.273 0.000 0.997 52 L CA -0.234 54.489 54.840 -0.195 0.000 0.818 52 L CB 2.049 44.018 42.059 -0.151 0.000 1.310 52 L HN 0.686 nan 8.230 nan 0.000 0.416 53 A N 1.180 123.787 122.820 -0.355 0.000 2.520 53 A HA 0.991 5.314 4.320 0.004 0.000 0.298 53 A C -0.547 176.716 177.584 -0.535 0.000 1.051 53 A CA -0.002 51.578 52.037 -0.762 0.000 0.690 53 A CB 1.865 20.090 19.000 -1.292 0.000 1.281 53 A HN 0.870 nan 8.150 nan 0.000 0.402 54 G N 0.896 109.361 108.800 -0.557 0.000 2.547 54 G HA2 0.512 4.475 3.960 0.004 0.000 0.291 54 G HA3 0.512 4.475 3.960 0.004 0.000 0.291 54 G C -1.841 173.088 174.900 0.048 0.000 1.471 54 G CA -0.818 44.180 45.100 -0.171 0.000 0.798 54 G HN 0.663 nan 8.290 nan 0.000 0.504 55 N N -0.006 118.784 118.700 0.150 0.000 2.417 55 N HA 0.589 5.332 4.740 0.004 0.000 0.300 55 N C 0.975 176.550 175.510 0.108 0.000 1.102 55 N CA 0.614 53.788 53.050 0.207 0.000 0.886 55 N CB 2.000 40.637 38.487 0.249 0.000 1.203 55 N HN 1.421 nan 8.380 nan 0.000 0.496 56 G N 1.744 110.602 108.800 0.098 0.000 2.596 56 G HA2 -0.384 3.579 3.960 0.004 0.000 0.304 56 G HA3 -0.384 3.579 3.960 0.004 0.000 0.304 56 G C 1.035 175.946 174.900 0.018 0.000 1.189 56 G CA 0.484 45.617 45.100 0.054 0.000 0.986 56 G HN 0.690 nan 8.290 nan 0.000 0.548 57 G N -0.521 108.284 108.800 0.009 0.000 2.450 57 G HA2 0.055 4.017 3.960 0.004 0.000 0.220 57 G HA3 0.055 4.017 3.960 0.004 0.000 0.220 57 G C 2.056 176.909 174.900 -0.079 0.000 1.130 57 G CA 2.169 47.258 45.100 -0.018 0.000 0.760 57 G HN 1.212 nan 8.290 nan 0.000 0.557 58 S N 0.717 116.368 115.700 -0.082 0.000 2.461 58 S HA 0.177 4.650 4.470 0.004 0.000 0.228 58 S C 2.651 177.072 174.600 -0.297 0.000 1.005 58 S CA 0.753 58.808 58.200 -0.242 0.000 0.942 58 S CB -0.051 63.095 63.200 -0.089 0.000 0.776 58 S HN 0.570 nan 8.310 nan 0.000 0.514 59 A N 1.730 124.479 122.820 -0.118 0.000 1.930 59 A HA 0.186 4.509 4.320 0.004 0.000 0.217 59 A C 2.332 179.852 177.584 -0.107 0.000 1.175 59 A CA 1.453 53.442 52.037 -0.081 0.000 0.627 59 A CB -0.943 18.079 19.000 0.036 0.000 0.815 59 A HN 0.492 nan 8.150 nan 0.000 0.443 60 A N 0.142 122.907 122.820 -0.092 0.000 1.877 60 A HA -0.214 4.109 4.320 0.004 0.000 0.216 60 A C 1.841 179.364 177.584 -0.103 0.000 1.186 60 A CA 1.779 53.779 52.037 -0.060 0.000 0.620 60 A CB -0.641 18.347 19.000 -0.021 0.000 0.822 60 A HN 0.500 nan 8.150 nan 0.000 0.443 61 D N 0.056 120.294 120.400 -0.271 0.000 2.116 61 D HA -0.153 4.490 4.640 0.004 0.000 0.193 61 D C 2.304 178.379 176.300 -0.374 0.000 0.998 61 D CA 1.610 55.349 54.000 -0.435 0.000 0.836 61 D CB -0.346 39.880 40.800 -0.956 0.000 0.951 61 D HN 0.425 nan 8.370 nan 0.000 0.449 62 A N 1.521 124.086 122.820 -0.424 0.000 1.873 62 A HA -0.282 4.040 4.320 0.004 0.000 0.218 62 A C 2.185 179.702 177.584 -0.112 0.000 1.193 62 A CA 2.586 54.482 52.037 -0.235 0.000 0.629 62 A CB -0.900 17.972 19.000 -0.213 0.000 0.826 62 A HN 0.457 nan 8.150 nan 0.000 0.447 63 Q N -1.621 118.137 119.800 -0.070 0.000 2.245 63 Q HA -0.167 4.175 4.340 0.004 0.000 0.201 63 Q C 1.899 177.925 176.000 0.043 0.000 0.955 63 Q CA 1.532 57.325 55.803 -0.017 0.000 0.870 63 Q CB -0.656 28.074 28.738 -0.013 0.000 0.945 63 Q HN 0.877 nan 8.270 nan 0.000 0.461 64 H N 0.631 119.668 119.070 -0.055 0.000 2.290 64 H HA -0.126 4.433 4.556 0.004 0.000 0.298 64 H C 1.805 177.153 175.328 0.034 0.000 1.087 64 H CA 1.924 57.969 56.048 -0.005 0.000 1.291 64 H CB 0.219 29.958 29.762 -0.037 0.000 1.369 64 H HN 0.220 nan 8.280 nan 0.000 0.492 65 I N 0.952 121.640 120.570 0.197 0.000 2.252 65 I HA -0.185 3.987 4.170 0.004 0.000 0.245 65 I C 2.833 179.054 176.117 0.173 0.000 1.102 65 I CA 1.229 62.629 61.300 0.166 0.000 1.385 65 I CB -1.747 36.273 38.000 0.033 0.000 1.064 65 I HN 0.438 nan 8.210 nan 0.000 0.414 66 A N 1.158 123.996 122.820 0.031 0.000 1.917 66 A HA -0.163 4.159 4.320 0.004 0.000 0.219 66 A C 2.511 180.169 177.584 0.122 0.000 1.182 66 A CA 2.074 54.115 52.037 0.006 0.000 0.633 66 A CB -1.394 17.579 19.000 -0.045 0.000 0.819 66 A HN 0.440 nan 8.150 nan 0.000 0.448 67 G N -0.821 108.046 108.800 0.112 0.000 2.432 67 G HA2 -0.181 3.782 3.960 0.004 0.000 0.219 67 G HA3 -0.181 3.782 3.960 0.004 0.000 0.219 67 G C 1.408 176.401 174.900 0.154 0.000 1.135 67 G CA 0.984 46.146 45.100 0.104 0.000 0.767 67 G HN 0.674 nan 8.290 nan 0.000 0.550 68 E N -0.642 119.694 120.200 0.227 0.000 2.285 68 E HA 0.075 4.427 4.350 0.004 0.000 0.194 68 E C 1.939 178.637 176.600 0.162 0.000 0.997 68 E CA 0.036 56.575 56.400 0.232 0.000 0.845 68 E CB -0.101 29.771 29.700 0.287 0.000 0.782 68 E HN 0.546 nan 8.360 nan 0.000 0.491 69 F N -0.070 119.891 119.950 0.018 0.000 2.128 69 F HA -0.175 4.355 4.527 0.005 0.000 0.295 69 F C 2.187 178.007 175.800 0.033 0.000 1.100 69 F CA 0.682 58.691 58.000 0.015 0.000 1.260 69 F CB 0.067 39.069 39.000 0.004 0.000 1.009 69 F HN -0.111 nan 8.300 nan 0.000 0.476 70 V N -1.905 118.142 119.914 0.222 0.000 2.535 70 V HA -0.149 3.974 4.120 0.004 0.000 0.246 70 V C 1.877 178.017 176.094 0.077 0.000 1.045 70 V CA 1.440 63.819 62.300 0.132 0.000 1.058 70 V CB -0.089 31.793 31.823 0.099 0.000 0.689 70 V HN 0.241 nan 8.190 nan 0.000 0.461 71 S N -0.314 115.429 115.700 0.071 0.000 2.479 71 S HA 0.231 4.704 4.470 0.004 0.000 0.157 71 S C 0.768 175.380 174.600 0.019 0.000 1.101 71 S CA 0.040 58.262 58.200 0.038 0.000 1.696 71 S CB 0.173 63.396 63.200 0.039 0.000 0.580 71 S HN 0.587 nan 8.310 nan 0.000 0.407 72 R N -1.081 119.436 120.500 0.030 0.000 2.795 72 R HA 0.417 4.760 4.340 0.004 0.000 0.268 72 R C -0.798 175.561 176.300 0.098 0.000 1.041 72 R CA -0.550 55.550 56.100 0.000 0.000 0.927 72 R CB 0.337 30.599 30.300 -0.063 0.000 1.235 72 R HN 0.532 nan 8.270 nan 0.000 0.463 73 F N -0.056 119.798 119.950 -0.160 0.000 1.997 73 F HA 0.506 5.036 4.527 0.004 0.000 0.217 73 F C 1.555 177.295 175.800 -0.100 0.000 1.228 73 F CA 1.269 59.201 58.000 -0.113 0.000 1.297 73 F CB -0.388 38.537 39.000 -0.125 0.000 1.821 73 F HN 0.673 nan 8.300 nan 0.000 0.270 74 A N -0.319 122.374 122.820 -0.212 0.000 2.081 74 A HA 0.310 4.632 4.320 0.004 0.000 0.214 74 A C -0.286 177.363 177.584 0.108 0.000 1.158 74 A CA 0.969 52.914 52.037 -0.152 0.000 0.724 74 A CB -0.913 18.129 19.000 0.071 0.000 0.826 74 A HN 0.516 nan 8.150 nan 0.000 0.463 75 F N -3.533 116.419 119.950 0.005 0.000 2.713 75 F HA 0.606 5.137 4.527 0.006 0.000 0.311 75 F C -1.260 174.538 175.800 -0.004 0.000 1.141 75 F CA -1.887 56.113 58.000 -0.000 0.000 0.939 75 F CB 0.347 39.357 39.000 0.017 0.000 1.325 75 F HN -0.171 nan 8.300 nan 0.000 0.453 76 D N 1.319 121.829 120.400 0.185 0.000 2.383 76 D HA 0.515 5.158 4.640 0.004 0.000 0.252 76 D C -0.462 175.876 176.300 0.063 0.000 1.166 76 D CA 0.396 54.428 54.000 0.054 0.000 0.879 76 D CB 0.570 41.398 40.800 0.046 0.000 1.164 76 D HN 0.782 nan 8.370 nan 0.000 0.462 77 R N 1.457 121.874 120.500 -0.138 0.000 2.756 77 R HA 0.611 4.953 4.340 0.004 0.000 0.273 77 R C -2.869 173.162 176.300 -0.448 0.000 1.030 77 R CA -1.346 54.551 56.100 -0.338 0.000 0.887 77 R CB -1.156 28.890 30.300 -0.425 0.000 1.274 77 R HN 0.127 nan 8.270 nan 0.000 0.461 78 P HA 0.277 nan 4.420 nan 0.000 0.272 78 P C -0.144 177.037 177.300 -0.198 0.000 1.240 78 P CA -0.132 62.718 63.100 -0.417 0.000 0.791 78 P CB 0.423 31.881 31.700 -0.403 0.000 0.978 79 G N 0.825 109.603 108.800 -0.036 0.000 2.491 79 G HA2 0.379 4.341 3.960 0.004 0.000 0.242 79 G HA3 0.379 4.341 3.960 0.004 0.000 0.242 79 G C -0.709 174.288 174.900 0.162 0.000 1.266 79 G CA -0.396 44.737 45.100 0.056 0.000 0.844 79 G HN 0.356 nan 8.290 nan 0.000 0.571 80 L N 2.615 123.955 121.223 0.196 0.000 2.331 80 L HA 0.404 4.747 4.340 0.004 0.000 0.275 80 L C -1.865 175.151 176.870 0.244 0.000 1.022 80 L CA -2.090 52.900 54.840 0.249 0.000 0.812 80 L CB 2.656 44.865 42.059 0.250 0.000 1.257 80 L HN 0.351 nan 8.230 nan 0.000 0.435 81 P HA 0.266 nan 4.420 nan 0.000 0.274 81 P C -1.247 176.091 177.300 0.063 0.000 1.470 81 P CA -0.061 63.107 63.100 0.114 0.000 1.001 81 P CB 0.932 32.679 31.700 0.077 0.000 1.332 82 A N 3.390 126.219 122.820 0.016 0.000 2.414 82 A HA 0.711 5.034 4.320 0.004 0.000 0.306 82 A C -1.103 176.426 177.584 -0.091 0.000 1.054 82 A CA -0.693 51.254 52.037 -0.151 0.000 0.724 82 A CB 1.819 20.571 19.000 -0.414 0.000 1.267 82 A HN 0.244 nan 8.150 nan 0.000 0.418 83 V N 1.396 121.242 119.914 -0.114 0.000 2.569 83 V HA 0.633 4.756 4.120 0.004 0.000 0.301 83 V C 0.421 176.459 176.094 -0.093 0.000 1.044 83 V CA -0.437 61.819 62.300 -0.073 0.000 0.874 83 V CB 1.409 33.204 31.823 -0.047 0.000 1.002 83 V HN 1.355 nan 8.190 nan 0.000 0.424 84 A N 5.032 127.807 122.820 -0.076 0.000 2.409 84 A HA 0.655 4.978 4.320 0.004 0.000 0.262 84 A C 0.473 178.030 177.584 -0.046 0.000 1.113 84 A CA -0.246 51.742 52.037 -0.081 0.000 0.790 84 A CB 0.245 19.205 19.000 -0.066 0.000 1.046 84 A HN 0.922 nan 8.150 nan 0.000 0.496 85 L N 2.544 123.733 121.223 -0.057 0.000 2.688 85 L HA 0.096 4.439 4.340 0.004 0.000 0.234 85 L C 1.218 178.185 176.870 0.162 0.000 1.192 85 L CA 0.656 55.518 54.840 0.037 0.000 0.984 85 L CB -0.479 41.605 42.059 0.040 0.000 1.232 85 L HN 0.927 nan 8.230 nan 0.000 0.465 86 T N -6.194 108.417 114.554 0.095 0.000 3.200 86 T HA 0.071 4.423 4.350 0.004 0.000 0.284 86 T C 1.224 175.977 174.700 0.088 0.000 1.009 86 T CA 0.368 62.564 62.100 0.161 0.000 0.907 86 T CB 0.160 69.075 68.868 0.078 0.000 1.120 86 T HN 0.275 nan 8.240 nan 0.000 0.534 87 T N -2.723 111.865 114.554 0.057 0.000 2.987 87 T HA 0.190 4.542 4.350 0.004 0.000 0.248 87 T C 0.407 175.125 174.700 0.029 0.000 0.997 87 T CA -0.003 62.117 62.100 0.033 0.000 1.013 87 T CB -0.002 68.876 68.868 0.017 0.000 1.077 87 T HN 0.230 nan 8.240 nan 0.000 0.483 88 D N 3.131 123.549 120.400 0.030 0.000 2.365 88 D HA 0.178 4.821 4.640 0.004 0.000 0.237 88 D C 1.401 177.715 176.300 0.022 0.000 1.190 88 D CA 0.188 54.201 54.000 0.022 0.000 0.867 88 D CB 1.713 42.524 40.800 0.019 0.000 1.050 88 D HN 0.400 nan 8.370 nan 0.000 0.491 89 T N 0.195 114.761 114.554 0.020 0.000 3.023 89 T HA -0.066 4.287 4.350 0.004 0.000 0.266 89 T C 1.793 176.503 174.700 0.016 0.000 1.093 89 T CA 0.536 62.648 62.100 0.020 0.000 1.129 89 T CB 0.106 68.985 68.868 0.019 0.000 0.899 89 T HN 0.150 nan 8.240 nan 0.000 0.491 90 S N 1.353 117.061 115.700 0.013 0.000 2.368 90 S HA 0.128 4.601 4.470 0.004 0.000 0.224 90 S C 1.900 176.509 174.600 0.014 0.000 1.029 90 S CA 0.949 59.156 58.200 0.012 0.000 0.988 90 S CB -0.415 62.791 63.200 0.011 0.000 0.838 90 S HN 0.489 nan 8.310 nan 0.000 0.462 91 I N 1.480 122.058 120.570 0.014 0.000 2.179 91 I HA -0.198 3.974 4.170 0.004 0.000 0.242 91 I C 2.064 178.184 176.117 0.004 0.000 1.088 91 I CA 1.131 62.440 61.300 0.014 0.000 1.357 91 I CB -0.394 37.614 38.000 0.013 0.000 1.051 91 I HN 0.238 nan 8.210 nan 0.000 0.409 92 L N 0.185 121.407 121.223 -0.001 0.000 2.017 92 L HA -0.212 4.131 4.340 0.004 0.000 0.208 92 L C 2.822 179.691 176.870 -0.002 0.000 1.073 92 L CA 2.140 56.967 54.840 -0.023 0.000 0.745 92 L CB -1.180 40.878 42.059 -0.002 0.000 0.894 92 L HN 0.437 nan 8.230 nan 0.000 0.432 93 T N -2.923 111.639 114.554 0.015 0.000 2.942 93 T HA 0.025 4.377 4.350 0.004 0.000 0.265 93 T C 1.945 176.653 174.700 0.014 0.000 1.062 93 T CA 0.699 62.811 62.100 0.020 0.000 1.139 93 T CB -0.204 68.674 68.868 0.015 0.000 0.883 93 T HN 0.279 nan 8.240 nan 0.000 0.468 94 A N 1.955 124.784 122.820 0.015 0.000 1.877 94 A HA 0.103 4.426 4.320 0.004 0.000 0.216 94 A C 2.376 179.982 177.584 0.038 0.000 1.186 94 A CA 1.453 53.500 52.037 0.017 0.000 0.620 94 A CB -0.865 18.152 19.000 0.028 0.000 0.822 94 A HN 0.573 nan 8.150 nan 0.000 0.443 95 I N -0.351 120.258 120.570 0.065 0.000 2.179 95 I HA -0.192 3.981 4.170 0.004 0.000 0.242 95 I C 2.750 178.914 176.117 0.078 0.000 1.088 95 I CA 1.119 62.496 61.300 0.127 0.000 1.357 95 I CB -0.821 37.201 38.000 0.037 0.000 1.051 95 I HN 0.401 nan 8.210 nan 0.000 0.409 96 G N 0.800 109.619 108.800 0.033 0.000 2.446 96 G HA2 -0.340 3.623 3.960 0.004 0.000 0.217 96 G HA3 -0.340 3.623 3.960 0.004 0.000 0.217 96 G C 1.449 176.377 174.900 0.047 0.000 1.168 96 G CA 1.341 46.485 45.100 0.074 0.000 0.771 96 G HN 0.308 nan 8.290 nan 0.000 0.551 97 N N 0.521 119.228 118.700 0.011 0.000 2.171 97 N HA -0.043 4.700 4.740 0.004 0.000 0.184 97 N C 1.648 177.107 175.510 -0.084 0.000 1.021 97 N CA 1.391 54.425 53.050 -0.026 0.000 0.854 97 N CB -0.077 38.392 38.487 -0.030 0.000 0.994 97 N HN 0.175 nan 8.380 nan 0.000 0.426 98 D N -1.533 118.782 120.400 -0.142 0.000 2.162 98 D HA -0.011 4.632 4.640 0.004 0.000 0.205 98 D C 0.772 176.756 176.300 -0.527 0.000 0.964 98 D CA 1.035 54.803 54.000 -0.386 0.000 0.847 98 D CB -0.020 40.442 40.800 -0.563 0.000 0.988 98 D HN 0.396 nan 8.370 nan 0.000 0.480 99 Y N -0.393 119.895 120.300 -0.019 0.000 2.432 99 Y HA 0.427 4.977 4.550 -0.001 0.000 0.252 99 Y C 1.050 176.938 175.900 -0.020 0.000 1.097 99 Y CA 0.164 58.251 58.100 -0.023 0.000 1.250 99 Y CB 1.244 39.682 38.460 -0.036 0.000 1.245 99 Y HN -0.053 nan 8.280 nan 0.000 0.522 100 G N -0.405 108.454 108.800 0.099 0.000 2.697 100 G HA2 -0.282 3.681 3.960 0.004 0.000 0.686 100 G HA3 -0.282 3.681 3.960 0.004 0.000 0.686 100 G C -0.238 174.708 174.900 0.078 0.000 1.179 100 G CA -0.418 44.732 45.100 0.084 0.000 0.765 100 G HN 0.087 nan 8.290 nan 0.000 0.649 101 Y N 0.266 120.546 120.300 -0.034 0.000 2.256 101 Y HA -0.085 4.467 4.550 0.003 0.000 0.288 101 Y C 2.638 178.483 175.900 -0.092 0.000 1.155 101 Y CA 2.671 60.726 58.100 -0.074 0.000 1.203 101 Y CB 0.146 38.567 38.460 -0.064 0.000 0.980 101 Y HN 0.810 nan 8.280 nan 0.000 0.530 102 E N 0.110 120.296 120.200 -0.024 0.000 2.265 102 E HA -0.196 4.157 4.350 0.004 0.000 0.196 102 E C 1.291 177.803 176.600 -0.147 0.000 0.996 102 E CA 1.047 57.405 56.400 -0.070 0.000 0.832 102 E CB -0.018 29.688 29.700 0.010 0.000 0.756 102 E HN 0.454 nan 8.360 nan 0.000 0.491 103 K N 0.064 120.373 120.400 -0.151 0.000 2.387 103 K HA 0.029 4.352 4.320 0.004 0.000 0.198 103 K C 1.594 178.048 176.600 -0.243 0.000 1.022 103 K CA -0.288 55.911 56.287 -0.147 0.000 1.128 103 K CB 0.290 32.745 32.500 -0.075 0.000 0.853 103 K HN 0.077 nan 8.250 nan 0.000 0.523 104 L N 0.372 121.320 121.223 -0.458 0.000 2.021 104 L HA -0.216 4.127 4.340 0.004 0.000 0.215 104 L C 1.472 178.018 176.870 -0.540 0.000 1.074 104 L CA 2.065 56.508 54.840 -0.661 0.000 0.760 104 L CB -0.182 41.115 42.059 -1.271 0.000 0.889 104 L HN 0.088 nan 8.230 nan 0.000 0.433 105 F N -1.767 118.062 119.950 -0.201 0.000 2.383 105 F HA 0.066 4.596 4.527 0.004 0.000 0.287 105 F C 2.702 178.414 175.800 -0.147 0.000 1.069 105 F CA 0.720 58.619 58.000 -0.169 0.000 1.402 105 F CB -1.368 37.515 39.000 -0.194 0.000 1.116 105 F HN 0.141 nan 8.300 nan 0.000 0.549 106 S N 0.793 116.501 115.700 0.014 0.000 2.383 106 S HA -0.279 4.194 4.470 0.004 0.000 0.229 106 S C 2.163 176.728 174.600 -0.058 0.000 1.030 106 S CA 1.431 59.614 58.200 -0.029 0.000 1.002 106 S CB -0.762 62.411 63.200 -0.046 0.000 0.829 106 S HN 0.404 nan 8.310 nan 0.000 0.467 107 R N 1.067 121.510 120.500 -0.095 0.000 2.092 107 R HA -0.011 4.332 4.340 0.004 0.000 0.231 107 R C 2.611 178.864 176.300 -0.078 0.000 1.119 107 R CA 1.468 57.491 56.100 -0.127 0.000 0.970 107 R CB -0.284 29.900 30.300 -0.194 0.000 0.864 107 R HN 0.589 nan 8.270 nan 0.000 0.440 108 Q N -0.449 119.328 119.800 -0.039 0.000 2.119 108 Q HA -0.096 4.246 4.340 0.004 0.000 0.201 108 Q C 2.119 178.110 176.000 -0.015 0.000 0.972 108 Q CA 1.517 57.313 55.803 -0.012 0.000 0.847 108 Q CB 0.172 28.928 28.738 0.031 0.000 0.903 108 Q HN 0.199 nan 8.270 nan 0.000 0.433 109 V N 1.349 121.254 119.914 -0.014 0.000 2.332 109 V HA -0.294 3.828 4.120 0.004 0.000 0.248 109 V C 2.438 178.516 176.094 -0.027 0.000 1.055 109 V CA 1.955 64.242 62.300 -0.023 0.000 1.038 109 V CB -0.693 31.115 31.823 -0.024 0.000 0.651 109 V HN 0.447 nan 8.190 nan 0.000 0.450 110 Q N 0.383 120.161 119.800 -0.037 0.000 2.061 110 Q HA -0.237 4.106 4.340 0.004 0.000 0.204 110 Q C 2.236 178.214 176.000 -0.037 0.000 0.984 110 Q CA 2.484 58.263 55.803 -0.042 0.000 0.846 110 Q CB -0.293 28.407 28.738 -0.063 0.000 0.902 110 Q HN 0.596 nan 8.270 nan 0.000 0.421 111 A N 0.486 123.283 122.820 -0.039 0.000 1.898 111 A HA -0.064 4.258 4.320 0.004 0.000 0.216 111 A C 2.124 179.696 177.584 -0.020 0.000 1.181 111 A CA 1.272 53.291 52.037 -0.030 0.000 0.620 111 A CB -0.340 18.643 19.000 -0.029 0.000 0.819 111 A HN 0.419 nan 8.150 nan 0.000 0.442 112 L N -1.439 119.773 121.223 -0.019 0.000 2.537 112 L HA 0.212 4.555 4.340 0.004 0.000 0.224 112 L C 1.526 178.386 176.870 -0.016 0.000 1.065 112 L CA 0.046 54.877 54.840 -0.015 0.000 0.860 112 L CB -0.197 41.853 42.059 -0.014 0.000 1.086 112 L HN 0.412 nan 8.230 nan 0.000 0.482 113 G N 0.717 109.507 108.800 -0.018 0.000 2.441 113 G HA2 0.175 4.137 3.960 0.004 0.000 0.243 113 G HA3 0.175 4.137 3.960 0.004 0.000 0.243 113 G C -0.465 174.428 174.900 -0.012 0.000 1.281 113 G CA -0.188 44.902 45.100 -0.016 0.000 0.854 113 G HN 0.089 nan 8.290 nan 0.000 0.560 114 N N 0.173 118.868 118.700 -0.010 0.000 2.292 114 N HA 0.183 4.926 4.740 0.004 0.000 0.303 114 N C -0.272 175.235 175.510 -0.005 0.000 1.140 114 N CA -0.685 52.361 53.050 -0.006 0.000 0.788 114 N CB 2.179 40.663 38.487 -0.005 0.000 1.361 114 N HN 0.732 nan 8.380 nan 0.000 0.489 115 E N 0.036 120.234 120.200 -0.003 0.000 2.608 115 E HA 0.086 4.439 4.350 0.004 0.000 0.259 115 E C 0.757 177.356 176.600 -0.002 0.000 0.951 115 E CA 1.046 57.445 56.400 -0.002 0.000 0.945 115 E CB 0.010 29.709 29.700 -0.002 0.000 0.916 115 E HN 0.801 nan 8.360 nan 0.000 0.477 116 G N 3.923 112.722 108.800 -0.002 0.000 2.217 116 G HA2 -0.231 3.732 3.960 0.004 0.000 0.246 116 G HA3 -0.231 3.732 3.960 0.004 0.000 0.246 116 G C 0.018 174.917 174.900 -0.002 0.000 0.990 116 G CA 0.169 45.268 45.100 -0.002 0.000 0.627 116 G HN 0.652 nan 8.290 nan 0.000 0.522 117 D N -0.088 120.310 120.400 -0.004 0.000 2.363 117 D HA 0.486 5.129 4.640 0.004 0.000 0.240 117 D C 0.626 176.921 176.300 -0.009 0.000 1.236 117 D CA 0.194 54.189 54.000 -0.009 0.000 0.927 117 D CB 1.345 42.136 40.800 -0.014 0.000 1.150 117 D HN 0.249 nan 8.370 nan 0.000 0.458 118 V N 1.328 121.231 119.914 -0.018 0.000 2.495 118 V HA 0.308 4.431 4.120 0.004 0.000 0.298 118 V C -0.356 175.721 176.094 -0.028 0.000 1.031 118 V CA -0.900 61.391 62.300 -0.015 0.000 0.871 118 V CB 1.710 33.523 31.823 -0.017 0.000 0.988 118 V HN 0.279 nan 8.190 nan 0.000 0.432 119 L N 6.446 127.672 121.223 0.005 0.000 2.287 119 L HA 0.637 4.980 4.340 0.004 0.000 0.287 119 L C -0.579 176.312 176.870 0.035 0.000 1.022 119 L CA 0.208 55.046 54.840 -0.004 0.000 0.814 119 L CB 1.035 43.109 42.059 0.026 0.000 1.217 119 L HN 0.546 nan 8.230 nan 0.000 0.420 120 I N 5.195 125.725 120.570 -0.066 0.000 2.312 120 I HA 0.495 4.668 4.170 0.004 0.000 0.290 120 I C 0.530 176.535 176.117 -0.188 0.000 1.008 120 I CA -0.358 60.877 61.300 -0.108 0.000 1.226 120 I CB 1.382 39.219 38.000 -0.271 0.000 1.371 120 I HN 0.798 nan 8.210 nan 0.000 0.468 121 G N 5.945 114.720 108.800 -0.042 0.000 2.478 121 G HA2 0.563 4.526 3.960 0.004 0.000 0.317 121 G HA3 0.563 4.526 3.960 0.004 0.000 0.317 121 G C -1.383 173.487 174.900 -0.050 0.000 1.259 121 G CA -0.295 44.701 45.100 -0.174 0.000 0.933 121 G HN 0.396 nan 8.290 nan 0.000 0.478 122 Y N 1.136 121.363 120.300 -0.121 0.000 2.330 122 Y HA 0.631 5.183 4.550 0.004 0.000 0.336 122 Y C 0.696 176.635 175.900 0.066 0.000 1.036 122 Y CA -0.375 57.705 58.100 -0.034 0.000 1.125 122 Y CB 2.521 40.910 38.460 -0.118 0.000 1.194 122 Y HN 0.506 nan 8.280 nan 0.000 0.469 123 S N 0.836 116.727 115.700 0.317 0.000 2.652 123 S HA 0.162 4.634 4.470 0.004 0.000 0.273 123 S C 0.506 175.273 174.600 0.278 0.000 1.172 123 S CA -0.194 58.162 58.200 0.261 0.000 1.009 123 S CB 0.636 63.958 63.200 0.204 0.000 1.094 123 S HN 0.837 nan 8.310 nan 0.000 0.471 124 T N 1.422 116.114 114.554 0.231 0.000 2.857 124 T HA -0.067 4.286 4.350 0.004 0.000 0.266 124 T C 1.949 176.718 174.700 0.115 0.000 1.048 124 T CA 1.602 63.798 62.100 0.159 0.000 1.139 124 T CB -0.650 68.263 68.868 0.076 0.000 0.874 124 T HN 0.768 nan 8.240 nan 0.000 0.455 125 S N 0.894 116.659 115.700 0.108 0.000 2.461 125 S HA 0.320 4.793 4.470 0.004 0.000 0.228 125 S C 2.130 176.786 174.600 0.093 0.000 1.005 125 S CA 0.650 58.901 58.200 0.086 0.000 0.942 125 S CB -0.997 62.251 63.200 0.079 0.000 0.776 125 S HN 1.370 nan 8.310 nan 0.000 0.514 126 G N 1.448 110.321 108.800 0.121 0.000 2.148 126 G HA2 -0.269 3.693 3.960 0.004 0.000 0.254 126 G HA3 -0.269 3.693 3.960 0.004 0.000 0.254 126 G C 0.645 175.614 174.900 0.115 0.000 0.981 126 G CA 0.650 45.824 45.100 0.123 0.000 0.670 126 G HN 0.574 nan 8.290 nan 0.000 0.528 127 K N -0.325 120.141 120.400 0.109 0.000 2.440 127 K HA 0.209 4.532 4.320 0.004 0.000 0.207 127 K C 0.736 177.398 176.600 0.103 0.000 1.112 127 K CA 0.093 56.437 56.287 0.096 0.000 1.036 127 K CB 0.828 33.373 32.500 0.076 0.000 0.935 127 K HN 0.228 nan 8.250 nan 0.000 0.564 128 S N 3.562 119.334 115.700 0.119 0.000 2.555 128 S HA 0.035 4.508 4.470 0.004 0.000 0.293 128 S C -1.841 172.830 174.600 0.118 0.000 1.248 128 S CA -0.760 57.517 58.200 0.129 0.000 1.096 128 S CB 0.701 63.994 63.200 0.155 0.000 0.881 128 S HN 0.034 nan 8.310 nan 0.000 0.498 129 P HA -0.144 nan 4.420 nan 0.000 0.216 129 P C 1.337 178.672 177.300 0.057 0.000 1.150 129 P CA 0.933 64.081 63.100 0.081 0.000 0.837 129 P CB 0.008 31.755 31.700 0.078 0.000 0.786 130 N N -0.480 118.248 118.700 0.047 0.000 2.289 130 N HA -0.138 4.605 4.740 0.004 0.000 0.184 130 N C 1.446 177.018 175.510 0.104 0.000 1.016 130 N CA 1.442 54.486 53.050 -0.010 0.000 0.872 130 N CB -1.338 36.984 38.487 -0.274 0.000 0.973 130 N HN 0.110 nan 8.380 nan 0.000 0.433 131 I N 0.783 121.409 120.570 0.092 0.000 2.333 131 I HA -0.055 4.117 4.170 0.004 0.000 0.246 131 I C 2.269 178.277 176.117 -0.182 0.000 1.106 131 I CA 0.557 61.800 61.300 -0.094 0.000 1.411 131 I CB -0.882 37.086 38.000 -0.054 0.000 1.082 131 I HN 0.132 nan 8.210 nan 0.000 0.420 132 L N 0.844 122.089 121.223 0.037 0.000 2.046 132 L HA -0.171 4.171 4.340 0.004 0.000 0.208 132 L C 2.827 179.750 176.870 0.089 0.000 1.077 132 L CA 1.388 56.317 54.840 0.147 0.000 0.747 132 L CB -0.831 41.313 42.059 0.141 0.000 0.896 132 L HN 0.174 nan 8.230 nan 0.000 0.432 133 A N 0.181 123.019 122.820 0.031 0.000 1.933 133 A HA -0.145 4.178 4.320 0.004 0.000 0.218 133 A C 2.553 180.131 177.584 -0.010 0.000 1.175 133 A CA 1.701 53.746 52.037 0.014 0.000 0.628 133 A CB -0.576 18.421 19.000 -0.006 0.000 0.814 133 A HN 0.409 nan 8.150 nan 0.000 0.444 134 A N -0.933 121.841 122.820 -0.076 0.000 1.898 134 A HA 0.044 4.367 4.320 0.004 0.000 0.216 134 A C 1.885 179.410 177.584 -0.098 0.000 1.181 134 A CA 1.504 53.465 52.037 -0.127 0.000 0.620 134 A CB -0.721 18.134 19.000 -0.241 0.000 0.819 134 A HN 0.427 nan 8.150 nan 0.000 0.442 135 F N 0.148 120.099 119.950 0.003 0.000 2.134 135 F HA -0.113 4.418 4.527 0.007 0.000 0.299 135 F C 2.540 178.335 175.800 -0.009 0.000 1.097 135 F CA 1.392 59.385 58.000 -0.011 0.000 1.264 135 F CB -0.616 38.377 39.000 -0.010 0.000 1.001 135 F HN 0.139 nan 8.300 nan 0.000 0.479 136 R N -0.170 120.436 120.500 0.177 0.000 2.081 136 R HA -0.185 4.158 4.340 0.004 0.000 0.235 136 R C 2.105 178.440 176.300 0.059 0.000 1.131 136 R CA 1.571 57.730 56.100 0.098 0.000 0.960 136 R CB -0.457 29.884 30.300 0.069 0.000 0.856 136 R HN 0.189 nan 8.270 nan 0.000 0.436 137 E N 0.968 121.191 120.200 0.040 0.000 2.072 137 E HA -0.112 4.240 4.350 0.004 0.000 0.191 137 E C 1.810 178.424 176.600 0.022 0.000 0.985 137 E CA 1.555 57.963 56.400 0.015 0.000 0.801 137 E CB -0.148 29.547 29.700 -0.008 0.000 0.750 137 E HN 0.295 nan 8.360 nan 0.000 0.452 138 A N 0.711 123.555 122.820 0.041 0.000 1.902 138 A HA -0.208 4.115 4.320 0.004 0.000 0.217 138 A C 2.157 179.768 177.584 0.045 0.000 1.181 138 A CA 2.146 54.209 52.037 0.044 0.000 0.623 138 A CB -0.639 18.406 19.000 0.074 0.000 0.818 138 A HN 0.226 nan 8.150 nan 0.000 0.443 139 K N 0.327 120.763 120.400 0.060 0.000 2.057 139 K HA 0.020 4.343 4.320 0.004 0.000 0.207 139 K C 1.905 178.517 176.600 0.020 0.000 1.049 139 K CA 1.695 58.004 56.287 0.036 0.000 0.931 139 K CB -0.586 31.935 32.500 0.035 0.000 0.714 139 K HN 0.304 nan 8.250 nan 0.000 0.440 140 A N 0.923 123.755 122.820 0.020 0.000 2.019 140 A HA -0.117 4.206 4.320 0.004 0.000 0.219 140 A C 1.520 179.107 177.584 0.005 0.000 1.164 140 A CA 1.490 53.533 52.037 0.010 0.000 0.644 140 A CB -0.342 18.663 19.000 0.007 0.000 0.805 140 A HN 0.282 nan 8.150 nan 0.000 0.449 141 K N -1.063 119.340 120.400 0.006 0.000 2.458 141 K HA 0.181 4.504 4.320 0.004 0.000 0.194 141 K C 0.879 177.480 176.600 0.002 0.000 1.024 141 K CA 0.601 56.888 56.287 0.001 0.000 1.108 141 K CB -0.052 32.447 32.500 -0.002 0.000 0.846 141 K HN 0.697 nan 8.250 nan 0.000 0.518 142 G N 2.247 111.049 108.800 0.004 0.000 2.198 142 G HA2 -0.280 3.683 3.960 0.004 0.000 0.257 142 G HA3 -0.280 3.683 3.960 0.004 0.000 0.257 142 G C 0.010 174.912 174.900 0.003 0.000 1.042 142 G CA 0.168 45.269 45.100 0.002 0.000 0.791 142 G HN 0.210 nan 8.290 nan 0.000 0.502 143 M N 0.561 120.166 119.600 0.008 0.000 2.367 143 M HA 0.400 4.883 4.480 0.004 0.000 0.339 143 M C 0.689 176.997 176.300 0.012 0.000 1.177 143 M CA -0.388 54.917 55.300 0.009 0.000 1.068 143 M CB 1.330 33.938 32.600 0.014 0.000 1.602 143 M HN 0.067 nan 8.290 nan 0.000 0.457 144 T N 1.668 116.226 114.554 0.006 0.000 2.834 144 T HA 0.158 4.511 4.350 0.004 0.000 0.298 144 T C -0.573 174.136 174.700 0.016 0.000 0.966 144 T CA -0.218 61.882 62.100 -0.001 0.000 1.141 144 T CB -0.219 68.644 68.868 -0.008 0.000 0.905 144 T HN 0.638 nan 8.240 nan 0.000 0.535 145 C N 4.724 124.021 119.300 -0.004 0.000 2.255 145 C HA 0.553 5.016 4.460 0.004 0.000 0.326 145 C C 0.396 175.322 174.990 -0.107 0.000 1.258 145 C CA -0.936 58.086 59.018 0.006 0.000 1.676 145 C CB -0.569 27.135 27.740 -0.061 0.000 2.314 145 C HN 0.643 nan 8.230 nan 0.000 0.509 146 V N 3.587 123.501 119.914 0.000 0.000 2.417 146 V HA 0.750 4.873 4.120 0.004 0.000 0.291 146 V C 0.656 176.766 176.094 0.026 0.000 1.024 146 V CA 0.000 62.281 62.300 -0.032 0.000 0.861 146 V CB 1.682 33.528 31.823 0.038 0.000 0.985 146 V HN 1.039 nan 8.190 nan 0.000 0.436 147 G N 3.416 112.150 108.800 -0.110 0.000 2.379 147 G HA2 0.685 4.648 3.960 0.004 0.000 0.327 147 G HA3 0.685 4.648 3.960 0.004 0.000 0.327 147 G C -1.226 173.676 174.900 0.003 0.000 1.145 147 G CA -0.402 44.700 45.100 0.003 0.000 0.905 147 G HN 0.483 nan 8.290 nan 0.000 0.466 148 F N 1.120 120.878 119.950 -0.321 0.000 2.426 148 F HA 0.599 5.130 4.527 0.006 0.000 0.348 148 F C 0.767 176.471 175.800 -0.159 0.000 1.124 148 F CA -0.434 57.278 58.000 -0.480 0.000 1.008 148 F CB 2.813 41.130 39.000 -1.138 0.000 1.139 148 F HN 0.561 nan 8.300 nan 0.000 0.452 149 T N 1.463 116.174 114.554 0.263 0.000 2.618 149 T HA 0.703 5.055 4.350 0.004 0.000 0.293 149 T C 0.046 174.945 174.700 0.331 0.000 1.093 149 T CA -0.175 62.139 62.100 0.357 0.000 1.061 149 T CB 1.246 70.219 68.868 0.175 0.000 1.498 149 T HN 0.636 nan 8.240 nan 0.000 0.494 150 G N 0.708 109.604 108.800 0.160 0.000 2.849 150 G HA2 0.364 4.327 3.960 0.004 0.000 0.174 150 G HA3 0.364 4.327 3.960 0.004 0.000 0.174 150 G C 0.213 175.143 174.900 0.049 0.000 1.370 150 G CA 0.082 45.225 45.100 0.072 0.000 1.040 150 G HN 0.749 nan 8.290 nan 0.000 0.582 151 N N -1.071 117.645 118.700 0.027 0.000 2.238 151 N HA 0.068 4.810 4.740 0.004 0.000 0.222 151 N C 1.314 176.834 175.510 0.017 0.000 1.133 151 N CA -0.205 52.855 53.050 0.016 0.000 0.854 151 N CB 0.385 38.876 38.487 0.007 0.000 1.041 151 N HN 0.400 nan 8.380 nan 0.000 0.510 152 R N -0.090 120.426 120.500 0.027 0.000 2.276 152 R HA 0.176 4.519 4.340 0.004 0.000 0.203 152 R C 0.890 177.205 176.300 0.024 0.000 1.017 152 R CA 0.585 56.701 56.100 0.027 0.000 1.010 152 R CB -0.270 30.051 30.300 0.035 0.000 0.900 152 R HN 0.385 nan 8.270 nan 0.000 0.469 153 G N 0.038 108.851 108.800 0.022 0.000 2.598 153 G HA2 -0.043 3.920 3.960 0.004 0.000 0.244 153 G HA3 -0.043 3.920 3.960 0.004 0.000 0.244 153 G C 0.233 175.148 174.900 0.025 0.000 1.302 153 G CA -0.361 44.749 45.100 0.016 0.000 0.903 153 G HN 0.721 nan 8.290 nan 0.000 0.575 154 G N -2.214 106.598 108.800 0.019 0.000 2.396 154 G HA2 0.193 4.156 3.960 0.004 0.000 0.254 154 G HA3 0.193 4.156 3.960 0.004 0.000 0.254 154 G C 0.477 175.390 174.900 0.021 0.000 1.248 154 G CA 0.745 45.862 45.100 0.027 0.000 1.033 154 G HN 1.345 nan 8.290 nan 0.000 0.502 155 E N -0.210 120.010 120.200 0.034 0.000 2.338 155 E HA 0.009 4.361 4.350 0.004 0.000 0.197 155 E C 2.642 179.246 176.600 0.007 0.000 1.007 155 E CA 1.057 57.473 56.400 0.027 0.000 0.849 155 E CB -0.124 29.606 29.700 0.050 0.000 0.774 155 E HN 0.495 nan 8.360 nan 0.000 0.506 156 M N 0.115 119.720 119.600 0.009 0.000 2.279 156 M HA -0.149 4.334 4.480 0.004 0.000 0.264 156 M C 2.053 178.277 176.300 -0.126 0.000 1.062 156 M CA 1.300 56.563 55.300 -0.062 0.000 1.099 156 M CB -0.122 32.468 32.600 -0.017 0.000 1.394 156 M HN 0.005 nan 8.290 nan 0.000 0.426 157 R N -0.104 120.352 120.500 -0.073 0.000 2.096 157 R HA -0.158 4.185 4.340 0.004 0.000 0.235 157 R C 2.107 178.356 176.300 -0.084 0.000 1.127 157 R CA 1.367 57.420 56.100 -0.079 0.000 0.968 157 R CB -0.265 30.007 30.300 -0.048 0.000 0.861 157 R HN 0.480 nan 8.270 nan 0.000 0.440 158 E N 0.645 120.806 120.200 -0.066 0.000 2.190 158 E HA -0.058 4.295 4.350 0.004 0.000 0.191 158 E C 1.759 178.312 176.600 -0.078 0.000 0.978 158 E CA 0.435 56.801 56.400 -0.057 0.000 0.839 158 E CB 0.257 29.940 29.700 -0.029 0.000 0.787 158 E HN 0.277 nan 8.360 nan 0.000 0.473 159 L N 0.452 121.613 121.223 -0.104 0.000 2.341 159 L HA 0.083 4.426 4.340 0.004 0.000 0.214 159 L C 0.769 177.475 176.870 -0.274 0.000 1.115 159 L CA -0.145 54.619 54.840 -0.126 0.000 0.820 159 L CB 0.323 42.352 42.059 -0.049 0.000 0.944 159 L HN 0.140 nan 8.230 nan 0.000 0.452 160 C N 0.313 119.396 119.300 -0.361 0.000 2.341 160 C HA 0.167 4.629 4.460 0.004 0.000 0.338 160 C C 1.552 176.398 174.990 -0.239 0.000 1.257 160 C CA -1.056 57.696 59.018 -0.443 0.000 1.883 160 C CB 1.379 28.791 27.740 -0.547 0.000 2.334 160 C HN 0.371 nan 8.230 nan 0.000 0.524 161 D N 1.021 121.306 120.400 -0.190 0.000 2.144 161 D HA 0.005 4.648 4.640 0.004 0.000 0.200 161 D C 0.105 176.334 176.300 -0.119 0.000 0.978 161 D CA 1.423 55.350 54.000 -0.121 0.000 0.833 161 D CB 0.264 41.012 40.800 -0.085 0.000 0.961 161 D HN 0.474 nan 8.370 nan 0.000 0.470 162 L N 0.779 121.916 121.223 -0.142 0.000 2.409 162 L HA 0.406 4.749 4.340 0.004 0.000 0.272 162 L C -1.160 175.605 176.870 -0.175 0.000 0.980 162 L CA -0.815 53.945 54.840 -0.134 0.000 0.826 162 L CB 2.785 44.780 42.059 -0.107 0.000 1.268 162 L HN -0.164 nan 8.230 nan 0.000 0.407 163 L N 4.542 125.663 121.223 -0.170 0.000 2.376 163 L HA 0.550 4.893 4.340 0.004 0.000 0.275 163 L C -1.090 175.661 176.870 -0.198 0.000 0.987 163 L CA -0.112 54.618 54.840 -0.184 0.000 0.828 163 L CB 1.674 43.644 42.059 -0.149 0.000 1.249 163 L HN 0.435 nan 8.230 nan 0.000 0.409 164 L N 5.069 126.120 121.223 -0.288 0.000 2.257 164 L HA 0.445 4.787 4.340 0.004 0.000 0.290 164 L C -0.196 176.576 176.870 -0.164 0.000 1.044 164 L CA -0.296 54.352 54.840 -0.319 0.000 0.810 164 L CB 0.876 42.531 42.059 -0.674 0.000 1.193 164 L HN 0.596 nan 8.230 nan 0.000 0.425 165 E N 3.518 123.664 120.200 -0.089 0.000 2.101 165 E HA 0.264 4.617 4.350 0.004 0.000 0.260 165 E C -0.744 175.858 176.600 0.003 0.000 0.897 165 E CA -0.601 55.789 56.400 -0.015 0.000 0.744 165 E CB 1.939 31.626 29.700 -0.020 0.000 1.140 165 E HN 0.283 nan 8.360 nan 0.000 0.419 166 V N 4.573 124.518 119.914 0.052 0.000 2.673 166 V HA 0.025 4.148 4.120 0.004 0.000 0.303 166 V C -1.864 174.236 176.094 0.010 0.000 1.046 166 V CA -1.115 61.205 62.300 0.033 0.000 1.126 166 V CB 0.390 32.233 31.823 0.033 0.000 0.934 166 V HN 0.569 nan 8.190 nan 0.000 0.487 167 P HA 0.170 nan 4.420 nan 0.000 0.226 167 P C -0.330 176.967 177.300 -0.005 0.000 1.783 167 P CA 0.528 63.627 63.100 -0.002 0.000 0.980 167 P CB 0.206 31.903 31.700 -0.004 0.000 1.967 168 S N -0.092 115.605 115.700 -0.006 0.000 2.547 168 S HA 0.645 5.118 4.470 0.004 0.000 0.270 168 S C 0.282 174.879 174.600 -0.004 0.000 1.150 168 S CA -0.293 57.901 58.200 -0.009 0.000 0.850 168 S CB 1.036 64.225 63.200 -0.019 0.000 1.118 168 S HN 0.019 nan 8.310 nan 0.000 0.461 169 A N 1.671 124.490 122.820 -0.001 0.000 2.348 169 A HA 0.355 4.678 4.320 0.004 0.000 0.224 169 A C 0.202 177.790 177.584 0.005 0.000 1.227 169 A CA 0.172 52.213 52.037 0.007 0.000 0.885 169 A CB -0.298 18.708 19.000 0.010 0.000 0.933 169 A HN 0.714 nan 8.150 nan 0.000 0.506 170 D N -0.647 119.751 120.400 -0.003 0.000 2.313 170 D HA 0.365 5.007 4.640 0.004 0.000 0.239 170 D C 1.211 177.504 176.300 -0.012 0.000 1.142 170 D CA 0.286 54.285 54.000 -0.002 0.000 0.847 170 D CB 1.063 41.860 40.800 -0.004 0.000 1.082 170 D HN 0.034 nan 8.370 nan 0.000 0.480 171 T N 4.241 118.795 114.554 -0.001 0.000 2.592 171 T HA -0.132 4.221 4.350 0.004 0.000 0.267 171 T C -1.047 173.638 174.700 -0.025 0.000 1.060 171 T CA 1.595 63.691 62.100 -0.006 0.000 1.167 171 T CB -0.771 68.107 68.868 0.017 0.000 0.863 171 T HN 0.512 nan 8.240 nan 0.000 0.431 172 P HA -0.034 nan 4.420 nan 0.000 0.217 172 P C 1.479 178.757 177.300 -0.035 0.000 1.150 172 P CA 1.124 64.215 63.100 -0.014 0.000 0.832 172 P CB -0.023 31.680 31.700 0.005 0.000 0.787 173 K N -0.462 119.914 120.400 -0.039 0.000 2.097 173 K HA -0.000 4.322 4.320 0.004 0.000 0.205 173 K C 2.146 178.700 176.600 -0.077 0.000 1.050 173 K CA 0.993 57.252 56.287 -0.046 0.000 0.938 173 K CB -1.023 31.455 32.500 -0.036 0.000 0.718 173 K HN 0.264 nan 8.250 nan 0.000 0.442 174 I N 1.387 121.888 120.570 -0.115 0.000 2.226 174 I HA -0.299 3.873 4.170 0.004 0.000 0.245 174 I C 2.463 178.327 176.117 -0.422 0.000 1.100 174 I CA 1.264 62.419 61.300 -0.241 0.000 1.374 174 I CB -0.217 37.646 38.000 -0.229 0.000 1.057 174 I HN 0.208 nan 8.210 nan 0.000 0.413 175 Q N 0.433 120.082 119.800 -0.252 0.000 2.124 175 Q HA -0.234 4.109 4.340 0.004 0.000 0.202 175 Q C 2.100 178.072 176.000 -0.047 0.000 0.977 175 Q CA 1.505 57.222 55.803 -0.143 0.000 0.850 175 Q CB -0.086 28.622 28.738 -0.051 0.000 0.901 175 Q HN 0.530 nan 8.270 nan 0.000 0.429 176 E N -0.041 120.133 120.200 -0.043 0.000 2.077 176 E HA -0.167 4.186 4.350 0.004 0.000 0.193 176 E C 2.043 178.658 176.600 0.026 0.000 0.989 176 E CA 1.018 57.416 56.400 -0.004 0.000 0.800 176 E CB -0.263 29.434 29.700 -0.005 0.000 0.746 176 E HN 0.475 nan 8.360 nan 0.000 0.452 177 G N 0.320 109.127 108.800 0.012 0.000 2.440 177 G HA2 -0.294 3.669 3.960 0.004 0.000 0.218 177 G HA3 -0.294 3.669 3.960 0.004 0.000 0.218 177 G C 1.102 176.125 174.900 0.206 0.000 1.154 177 G CA 1.128 46.271 45.100 0.071 0.000 0.767 177 G HN 0.356 nan 8.290 nan 0.000 0.552 178 H N -0.806 118.356 119.070 0.153 0.000 2.352 178 H HA -0.072 4.486 4.556 0.004 0.000 0.299 178 H C 2.480 177.914 175.328 0.178 0.000 1.097 178 H CA 0.870 57.099 56.048 0.302 0.000 1.311 178 H CB 0.069 30.053 29.762 0.369 0.000 1.377 178 H HN 0.297 nan 8.280 nan 0.000 0.504 179 L N 0.625 121.924 121.223 0.126 0.000 2.056 179 L HA -0.132 4.210 4.340 0.004 0.000 0.207 179 L C 2.251 179.034 176.870 -0.145 0.000 1.078 179 L CA 1.105 55.853 54.840 -0.153 0.000 0.749 179 L CB -0.507 41.423 42.059 -0.214 0.000 0.901 179 L HN 0.031 nan 8.230 nan 0.000 0.433 180 V N -0.206 119.737 119.914 0.047 0.000 2.287 180 V HA -0.325 3.798 4.120 0.004 0.000 0.248 180 V C 2.564 178.759 176.094 0.168 0.000 1.053 180 V CA 2.190 64.573 62.300 0.140 0.000 1.027 180 V CB -0.611 31.287 31.823 0.125 0.000 0.646 180 V HN 0.443 nan 8.190 nan 0.000 0.447 181 L N 0.129 121.462 121.223 0.183 0.000 2.109 181 L HA -0.010 4.333 4.340 0.004 0.000 0.207 181 L C 2.671 179.708 176.870 0.278 0.000 1.086 181 L CA 1.537 56.494 54.840 0.195 0.000 0.760 181 L CB -1.165 40.972 42.059 0.129 0.000 0.910 181 L HN 0.462 nan 8.230 nan 0.000 0.437 182 G N -1.111 107.880 108.800 0.317 0.000 2.418 182 G HA2 -0.266 3.697 3.960 0.004 0.000 0.217 182 G HA3 -0.266 3.697 3.960 0.004 0.000 0.217 182 G C 1.278 176.238 174.900 0.101 0.000 1.158 182 G CA 0.766 45.981 45.100 0.190 0.000 0.771 182 G HN 0.436 nan 8.290 nan 0.000 0.545 183 H N -0.060 119.037 119.070 0.046 0.000 2.352 183 H HA -0.020 4.538 4.556 0.004 0.000 0.299 183 H C 2.644 177.965 175.328 -0.011 0.000 1.097 183 H CA 0.984 57.032 56.048 0.000 0.000 1.311 183 H CB 0.024 29.918 29.762 0.220 0.000 1.377 183 H HN 0.316 nan 8.280 nan 0.000 0.504 184 I N -0.121 120.578 120.570 0.215 0.000 2.179 184 I HA -0.259 3.914 4.170 0.004 0.000 0.242 184 I C 2.282 178.451 176.117 0.087 0.000 1.088 184 I CA 0.753 62.143 61.300 0.150 0.000 1.357 184 I CB -0.142 37.934 38.000 0.126 0.000 1.051 184 I HN 0.098 nan 8.210 nan 0.000 0.409 185 V N 0.334 120.308 119.914 0.100 0.000 2.287 185 V HA -0.360 3.763 4.120 0.004 0.000 0.248 185 V C 2.631 178.738 176.094 0.022 0.000 1.053 185 V CA 2.012 64.374 62.300 0.103 0.000 1.027 185 V CB -0.663 31.280 31.823 0.201 0.000 0.646 185 V HN 0.579 nan 8.190 nan 0.000 0.447 186 C N 0.584 119.827 119.300 -0.094 0.000 2.413 186 C HA -0.127 4.336 4.460 0.004 0.000 0.277 186 C C 2.968 177.715 174.990 -0.404 0.000 1.228 186 C CA 0.981 59.734 59.018 -0.442 0.000 1.731 186 C CB -1.762 25.490 27.740 -0.814 0.000 2.042 186 C HN 0.695 nan 8.230 nan 0.000 0.468 187 G N 0.149 108.806 108.800 -0.237 0.000 2.440 187 G HA2 -0.195 3.768 3.960 0.004 0.000 0.218 187 G HA3 -0.195 3.768 3.960 0.004 0.000 0.218 187 G C 1.569 176.543 174.900 0.123 0.000 1.154 187 G CA 0.774 45.970 45.100 0.159 0.000 0.767 187 G HN 0.546 nan 8.290 nan 0.000 0.552 188 L N 0.045 121.308 121.223 0.066 0.000 2.017 188 L HA -0.088 4.255 4.340 0.004 0.000 0.208 188 L C 3.041 179.947 176.870 0.059 0.000 1.073 188 L CA 0.563 55.450 54.840 0.078 0.000 0.745 188 L CB -0.502 41.590 42.059 0.056 0.000 0.894 188 L HN 0.108 nan 8.230 nan 0.000 0.432 189 V N -0.051 119.850 119.914 -0.022 0.000 2.295 189 V HA -0.316 3.807 4.120 0.004 0.000 0.246 189 V C 2.478 178.513 176.094 -0.098 0.000 1.049 189 V CA 2.114 64.370 62.300 -0.073 0.000 1.024 189 V CB -0.534 31.203 31.823 -0.143 0.000 0.648 189 V HN 0.527 nan 8.190 nan 0.000 0.447 190 E N -0.226 119.896 120.200 -0.131 0.000 2.058 190 E HA -0.334 4.019 4.350 0.004 0.000 0.194 190 E C 2.204 178.896 176.600 0.154 0.000 0.997 190 E CA 2.072 58.439 56.400 -0.054 0.000 0.801 190 E CB -0.221 29.407 29.700 -0.119 0.000 0.746 190 E HN 0.795 nan 8.360 nan 0.000 0.450 191 H N -0.378 118.793 119.070 0.168 0.000 2.389 191 H HA -0.016 4.542 4.556 0.004 0.000 0.299 191 H C 2.244 177.659 175.328 0.145 0.000 1.081 191 H CA 1.802 58.015 56.048 0.274 0.000 1.345 191 H CB -0.146 29.747 29.762 0.218 0.000 1.393 191 H HN 0.101 nan 8.280 nan 0.000 0.520 192 S N -0.529 115.248 115.700 0.129 0.000 2.356 192 S HA -0.094 4.378 4.470 0.004 0.000 0.223 192 S C 2.049 176.597 174.600 -0.087 0.000 1.032 192 S CA 1.376 59.592 58.200 0.027 0.000 1.005 192 S CB -0.233 62.981 63.200 0.024 0.000 0.867 192 S HN 0.411 nan 8.310 nan 0.000 0.449 193 I N -0.203 120.263 120.570 -0.174 0.000 2.333 193 I HA 0.049 4.222 4.170 0.004 0.000 0.246 193 I C 1.204 177.029 176.117 -0.486 0.000 1.106 193 I CA 1.378 62.417 61.300 -0.436 0.000 1.411 193 I CB -1.011 36.553 38.000 -0.727 0.000 1.082 193 I HN 0.330 nan 8.210 nan 0.000 0.420 194 F N 0.111 120.097 119.950 0.058 0.000 2.746 194 F HA 0.402 4.931 4.527 0.004 0.000 0.320 194 F C 1.326 177.200 175.800 0.124 0.000 1.097 194 F CA -0.694 57.380 58.000 0.125 0.000 1.195 194 F CB -0.335 38.782 39.000 0.194 0.000 1.056 194 F HN -0.149 nan 8.300 nan 0.000 0.562 195 G N 0.606 109.455 108.800 0.081 0.000 2.477 195 G HA2 0.587 4.549 3.960 0.004 0.000 0.304 195 G HA3 0.587 4.549 3.960 0.004 0.000 0.304 195 G C -0.660 173.977 174.900 -0.439 0.000 1.175 195 G CA -0.444 44.416 45.100 -0.401 0.000 0.907 195 G HN -0.001 nan 8.290 nan 0.000 0.509 196 K N 0.378 120.547 120.400 -0.385 0.000 2.426 196 K HA 0.418 4.741 4.320 0.004 0.000 0.251 196 K C -0.285 176.311 176.600 -0.007 0.000 0.941 196 K CA -0.538 55.654 56.287 -0.159 0.000 0.808 196 K CB 2.270 34.709 32.500 -0.103 0.000 1.265 196 K HN 0.794 nan 8.250 nan 0.000 0.432 197 Q N 0.000 119.837 119.800 0.062 0.000 2.315 197 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 197 Q CA 0.000 55.864 55.803 0.101 0.000 1.022 197 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 197 Q HN 0.000 nan 8.270 nan 0.000 0.481