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 3onq_1_C DATA FIRST_RESID 17 DATA SEQUENCE DDTTIERLAF ECLLTNXTDD RVVSLXNILG WQGDFNCFAI GGVPSASLAS DATA SEQUENCE TSLAIRKAVR DLGGEHVVIG TYGTFLLALA CQXGAVTPEV TCTAVXPAFS DATA SEQUENCE EDEPLYLSPV RSGVAGASHA LRETXFSLQA APALSTPSRP LRADELLPER DATA SEQUENCE ALLGDDYARE ELYRNVYQVL RGENPDDPTY LTVSTFLKYG SSLENTAKEL DATA SEQUENCE NVHPNTVRYR LKRAAETTGW DATDPRDAYV LTTALAIGRX RDR 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.312 176.300 0.020 0.000 2.045 17 D CA 0.000 54.008 54.000 0.014 0.000 0.868 17 D CB 0.000 40.808 40.800 0.013 0.000 0.688 18 D N 0.151 120.564 120.400 0.022 0.000 2.144 18 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 18 D C 1.350 177.668 176.300 0.031 0.000 0.984 18 D CA 1.474 55.493 54.000 0.031 0.000 0.834 18 D CB 0.263 41.083 40.800 0.033 0.000 0.955 18 D HN 0.228 nan 8.370 nan 0.000 0.465 19 T N -0.373 114.193 114.554 0.020 0.000 2.788 19 T HA -0.114 4.235 4.350 -0.000 0.000 0.268 19 T C 1.882 176.591 174.700 0.015 0.000 1.044 19 T CA 1.571 63.679 62.100 0.013 0.000 1.139 19 T CB -0.302 68.567 68.868 0.002 0.000 0.867 19 T HN 0.170 nan 8.240 nan 0.000 0.454 20 T N 2.446 117.010 114.554 0.017 0.000 2.674 20 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 20 T C 1.955 176.673 174.700 0.029 0.000 1.039 20 T CA 0.794 62.906 62.100 0.020 0.000 1.150 20 T CB -0.281 68.597 68.868 0.018 0.000 0.864 20 T HN 0.194 nan 8.240 nan 0.000 0.427 21 I N 1.475 122.063 120.570 0.031 0.000 2.194 21 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 21 I C 2.537 178.679 176.117 0.041 0.000 1.093 21 I CA 1.570 62.891 61.300 0.035 0.000 1.355 21 I CB -1.164 36.858 38.000 0.037 0.000 1.046 21 I HN 0.454 nan 8.210 nan 0.000 0.413 22 E N 1.092 121.320 120.200 0.046 0.000 2.072 22 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 22 E C 2.385 179.028 176.600 0.073 0.000 0.985 22 E CA 0.985 57.418 56.400 0.055 0.000 0.801 22 E CB 0.069 29.804 29.700 0.058 0.000 0.750 22 E HN 0.396 nan 8.360 nan 0.000 0.452 23 R N 0.022 120.556 120.500 0.057 0.000 2.092 23 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 23 R C 2.499 178.882 176.300 0.139 0.000 1.119 23 R CA 0.935 57.083 56.100 0.080 0.000 0.970 23 R CB -0.303 30.014 30.300 0.028 0.000 0.864 23 R HN 0.208 nan 8.270 nan 0.000 0.440 24 L N 0.853 122.127 121.223 0.085 0.000 1.994 24 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 24 L C 2.237 179.145 176.870 0.064 0.000 1.071 24 L CA 2.097 56.979 54.840 0.070 0.000 0.745 24 L CB -0.821 41.263 42.059 0.042 0.000 0.892 24 L HN 0.128 nan 8.230 nan 0.000 0.431 25 A N -0.882 121.965 122.820 0.045 0.000 1.883 25 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 25 A C 2.334 179.922 177.584 0.007 0.000 1.186 25 A CA 2.014 54.048 52.037 -0.005 0.000 0.624 25 A CB -1.345 17.620 19.000 -0.058 0.000 0.822 25 A HN 0.585 nan 8.150 nan 0.000 0.444 26 F N 0.816 120.725 119.950 -0.069 0.000 2.091 26 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 26 F C 2.332 178.118 175.800 -0.024 0.000 1.103 26 F CA 2.351 60.320 58.000 -0.052 0.000 1.228 26 F CB -0.067 38.919 39.000 -0.022 0.000 0.984 26 F HN 0.210 nan 8.300 nan 0.000 0.477 27 E N 0.071 120.364 120.200 0.154 0.000 2.077 27 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 27 E C 2.501 179.060 176.600 -0.067 0.000 0.989 27 E CA 1.483 57.914 56.400 0.052 0.000 0.800 27 E CB -1.138 28.634 29.700 0.120 0.000 0.746 27 E HN 0.498 nan 8.360 nan 0.000 0.452 28 C N 0.649 119.922 119.300 -0.046 0.000 2.413 28 C HA -0.124 4.335 4.460 -0.000 0.000 0.277 28 C C 2.886 177.816 174.990 -0.101 0.000 1.228 28 C CA 0.535 59.520 59.018 -0.055 0.000 1.731 28 C CB -1.241 26.478 27.740 -0.036 0.000 2.042 28 C HN 0.374 nan 8.230 nan 0.000 0.468 29 L N -0.037 121.092 121.223 -0.157 0.000 2.046 29 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 29 L C 2.531 179.267 176.870 -0.223 0.000 1.077 29 L CA 1.031 55.764 54.840 -0.179 0.000 0.747 29 L CB -0.722 41.201 42.059 -0.227 0.000 0.896 29 L HN 0.299 nan 8.230 nan 0.000 0.432 30 L N 0.051 121.045 121.223 -0.381 0.000 2.131 30 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 30 L C 2.428 179.175 176.870 -0.206 0.000 1.092 30 L CA 2.126 56.734 54.840 -0.387 0.000 0.759 30 L CB -0.595 41.119 42.059 -0.576 0.000 0.903 30 L HN 0.402 nan 8.230 nan 0.000 0.435 31 T N -3.035 111.438 114.554 -0.136 0.000 3.188 31 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 31 T C 0.736 175.414 174.700 -0.038 0.000 1.077 31 T CA 0.174 62.234 62.100 -0.066 0.000 0.967 31 T CB -0.690 68.158 68.868 -0.033 0.000 1.006 31 T HN 0.486 nan 8.240 nan 0.000 0.552 35 D N 1.040 121.442 120.400 0.003 0.000 2.384 35 D HA 0.292 4.932 4.640 -0.000 0.000 0.244 35 D C 0.848 177.154 176.300 0.009 0.000 1.251 35 D CA -0.435 53.568 54.000 0.005 0.000 0.961 35 D CB 0.544 41.345 40.800 0.002 0.000 1.116 35 D HN -0.162 nan 8.370 nan 0.000 0.484 36 D N -0.552 119.855 120.400 0.011 0.000 2.190 36 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 36 D C 1.952 178.263 176.300 0.017 0.000 0.992 36 D CA 1.088 55.098 54.000 0.016 0.000 0.854 36 D CB -0.096 40.713 40.800 0.014 0.000 0.936 36 D HN 0.410 nan 8.370 nan 0.000 0.462 37 R N 0.078 120.585 120.500 0.013 0.000 2.081 37 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 37 R C 2.413 178.720 176.300 0.012 0.000 1.131 37 R CA 0.748 56.856 56.100 0.013 0.000 0.960 37 R CB -0.294 30.011 30.300 0.009 0.000 0.856 37 R HN 0.103 nan 8.270 nan 0.000 0.436 38 V N 0.372 120.291 119.914 0.008 0.000 2.358 38 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 38 V C 2.317 178.420 176.094 0.014 0.000 1.047 38 V CA 1.437 63.738 62.300 0.002 0.000 1.035 38 V CB -0.332 31.486 31.823 -0.007 0.000 0.658 38 V HN 0.112 nan 8.190 nan 0.000 0.452 39 V N 0.053 119.985 119.914 0.030 0.000 2.287 39 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 39 V C 2.720 178.851 176.094 0.063 0.000 1.053 39 V CA 2.475 64.810 62.300 0.059 0.000 1.027 39 V CB -0.812 31.044 31.823 0.054 0.000 0.646 39 V HN 0.643 nan 8.190 nan 0.000 0.447 40 S N -0.786 114.940 115.700 0.044 0.000 2.368 40 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 40 S C 1.074 175.698 174.600 0.040 0.000 1.030 40 S CA 0.910 59.135 58.200 0.042 0.000 0.999 40 S CB -0.375 62.843 63.200 0.032 0.000 0.844 40 S HN 0.294 nan 8.310 nan 0.000 0.459 44 I N 1.684 122.292 120.570 0.063 0.000 2.264 44 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 44 I C 1.557 177.717 176.117 0.071 0.000 1.111 44 I CA 1.088 62.421 61.300 0.056 0.000 1.382 44 I CB -0.169 37.858 38.000 0.045 0.000 1.060 44 I HN 0.261 nan 8.210 nan 0.000 0.418 45 L N 0.384 121.667 121.223 0.101 0.000 2.549 45 L HA -0.018 4.322 4.340 -0.000 0.000 0.229 45 L C 1.550 178.501 176.870 0.135 0.000 1.158 45 L CA 0.881 55.817 54.840 0.161 0.000 0.842 45 L CB -0.459 41.729 42.059 0.215 0.000 0.952 45 L HN 0.572 nan 8.230 nan 0.000 0.452 46 G N -2.013 106.802 108.800 0.025 0.000 2.148 46 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.203 46 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.203 46 G C -0.477 174.063 174.900 -0.599 0.000 0.993 46 G CA -0.680 44.277 45.100 -0.238 0.000 0.661 46 G HN 0.223 nan 8.290 nan 0.000 0.518 47 W N 2.159 123.172 121.300 -0.478 0.000 2.317 47 W HA 0.715 5.375 4.660 -0.000 0.000 0.327 47 W C 0.529 176.970 176.519 -0.130 0.000 1.036 47 W CA -0.534 56.486 57.345 -0.542 0.000 1.419 47 W CB 0.585 29.582 29.460 -0.772 0.000 1.253 47 W HN 0.170 nan 8.180 nan 0.000 0.392 48 Q N 1.757 121.653 119.800 0.161 0.000 2.399 48 Q HA 0.708 5.048 4.340 -0.000 0.000 0.276 48 Q C 0.621 176.805 176.000 0.306 0.000 1.098 48 Q CA -0.674 55.264 55.803 0.225 0.000 0.827 48 Q CB 2.449 31.247 28.738 0.100 0.000 1.386 48 Q HN 0.617 nan 8.270 nan 0.000 0.443 49 G N 1.459 110.382 108.800 0.206 0.000 2.645 49 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 49 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 49 G C -0.612 174.340 174.900 0.085 0.000 1.322 49 G CA -0.249 44.931 45.100 0.133 0.000 0.898 49 G HN 0.763 nan 8.290 nan 0.000 0.573 50 D N 1.502 121.910 120.400 0.013 0.000 2.845 50 D HA 0.360 5.000 4.640 -0.000 0.000 0.235 50 D C 1.040 177.295 176.300 -0.074 0.000 1.158 50 D CA 0.109 54.046 54.000 -0.104 0.000 0.990 50 D CB -0.590 40.179 40.800 -0.052 0.000 1.094 50 D HN 0.390 nan 8.370 nan 0.000 0.486 51 F N -0.139 119.867 119.950 0.093 0.000 2.539 51 F HA 0.234 4.761 4.527 -0.000 0.000 0.340 51 F C 0.560 176.432 175.800 0.121 0.000 1.185 51 F CA -0.815 57.249 58.000 0.107 0.000 1.333 51 F CB 0.207 39.297 39.000 0.151 0.000 1.152 51 F HN -0.166 nan 8.300 nan 0.000 0.602 52 N N 0.937 119.859 118.700 0.370 0.000 2.456 52 N HA 0.570 5.310 4.740 -0.000 0.000 0.296 52 N C -0.897 174.876 175.510 0.438 0.000 1.102 52 N CA -0.287 52.949 53.050 0.310 0.000 0.924 52 N CB 1.631 40.242 38.487 0.208 0.000 1.186 52 N HN 0.988 nan 8.380 nan 0.000 0.492 53 C N -0.338 119.204 119.300 0.404 0.000 3.318 53 C HA 0.914 5.374 4.460 -0.000 0.000 0.322 53 C C -1.241 173.948 174.990 0.332 0.000 1.398 53 C CA -1.269 57.963 59.018 0.357 0.000 1.339 53 C CB 0.419 28.463 27.740 0.507 0.000 1.668 53 C HN 0.724 nan 8.230 nan 0.000 0.462 54 F N -1.005 119.049 119.950 0.174 0.000 2.711 54 F HA 0.944 5.470 4.527 -0.000 0.000 0.313 54 F C -0.500 175.368 175.800 0.113 0.000 1.141 54 F CA -0.519 57.538 58.000 0.096 0.000 0.941 54 F CB 0.993 40.021 39.000 0.047 0.000 1.349 54 F HN 1.143 nan 8.300 nan 0.000 0.464 55 A N 1.524 124.514 122.820 0.283 0.000 2.413 55 A HA 0.912 5.231 4.320 -0.000 0.000 0.307 55 A C -1.400 176.336 177.584 0.252 0.000 1.087 55 A CA -0.903 51.251 52.037 0.195 0.000 0.750 55 A CB 1.357 20.453 19.000 0.161 0.000 1.296 55 A HN 0.784 nan 8.150 nan 0.000 0.423 56 I N 0.681 121.370 120.570 0.199 0.000 2.582 56 I HA 0.669 4.838 4.170 -0.000 0.000 0.292 56 I C 0.365 176.527 176.117 0.074 0.000 1.066 56 I CA -0.495 60.873 61.300 0.113 0.000 1.053 56 I CB 2.692 40.760 38.000 0.114 0.000 1.241 56 I HN 0.813 nan 8.210 nan 0.000 0.421 57 G N 2.542 111.308 108.800 -0.058 0.000 2.696 57 G HA2 0.823 4.783 3.960 -0.000 0.000 0.295 57 G HA3 0.823 4.783 3.960 -0.000 0.000 0.295 57 G C -1.001 173.759 174.900 -0.234 0.000 1.398 57 G CA -0.467 44.612 45.100 -0.035 0.000 0.920 57 G HN 0.976 nan 8.290 nan 0.000 0.492 58 G N -1.543 107.275 108.800 0.029 0.000 2.348 58 G HA2 0.554 4.514 3.960 -0.000 0.000 0.296 58 G HA3 0.554 4.514 3.960 -0.000 0.000 0.296 58 G C -1.833 173.447 174.900 0.633 0.000 1.258 58 G CA -0.147 45.061 45.100 0.180 0.000 0.868 58 G HN 1.190 nan 8.290 nan 0.000 0.488 59 V N 2.029 122.293 119.914 0.583 0.000 2.435 59 V HA 0.499 4.619 4.120 -0.000 0.000 0.290 59 V C -2.105 174.189 176.094 0.333 0.000 1.030 59 V CA -1.410 61.132 62.300 0.403 0.000 0.881 59 V CB 1.826 33.797 31.823 0.246 0.000 0.983 59 V HN 0.515 nan 8.190 nan 0.000 0.445 60 P HA 0.050 nan 4.420 nan 0.000 0.265 60 P C 0.866 178.167 177.300 0.000 0.000 1.193 60 P CA 0.390 63.469 63.100 -0.036 0.000 0.765 60 P CB 0.764 32.428 31.700 -0.059 0.000 0.823 61 S N 2.799 118.476 115.700 -0.038 0.000 2.368 61 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 61 S C 1.456 176.051 174.600 -0.007 0.000 1.030 61 S CA 1.858 60.061 58.200 0.005 0.000 0.999 61 S CB -0.424 62.773 63.200 -0.004 0.000 0.844 61 S HN 0.496 nan 8.310 nan 0.000 0.459 62 A N -0.169 122.631 122.820 -0.033 0.000 1.971 62 A HA 0.587 4.907 4.320 -0.000 0.000 0.200 62 A C 0.787 178.352 177.584 -0.032 0.000 1.658 62 A CA 0.716 52.737 52.037 -0.027 0.000 0.962 62 A CB 0.114 19.097 19.000 -0.029 0.000 1.053 62 A HN 0.852 nan 8.150 nan 0.000 0.533 63 S N -2.120 113.551 115.700 -0.048 0.000 2.588 63 S HA 0.492 4.962 4.470 -0.000 0.000 0.269 63 S C 0.334 174.895 174.600 -0.064 0.000 1.157 63 S CA -0.368 57.803 58.200 -0.047 0.000 0.824 63 S CB 0.491 63.668 63.200 -0.040 0.000 1.126 63 S HN 0.213 nan 8.310 nan 0.000 0.464 64 L N 1.297 122.488 121.223 -0.053 0.000 2.042 64 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 64 L C 2.821 179.652 176.870 -0.065 0.000 1.076 64 L CA 2.844 57.650 54.840 -0.057 0.000 0.749 64 L CB -1.846 40.184 42.059 -0.047 0.000 0.893 64 L HN 1.028 nan 8.230 nan 0.000 0.432 65 A N -0.973 121.814 122.820 -0.055 0.000 1.873 65 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 65 A C 2.560 180.111 177.584 -0.056 0.000 1.186 65 A CA 2.113 54.120 52.037 -0.050 0.000 0.616 65 A CB -0.724 18.252 19.000 -0.039 0.000 0.823 65 A HN 0.552 nan 8.150 nan 0.000 0.442 66 S N -1.301 114.362 115.700 -0.062 0.000 2.414 66 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 66 S C 1.931 176.475 174.600 -0.093 0.000 1.022 66 S CA 1.893 60.054 58.200 -0.064 0.000 0.958 66 S CB -0.787 62.380 63.200 -0.055 0.000 0.797 66 S HN 0.484 nan 8.310 nan 0.000 0.493 67 T N 2.032 116.506 114.554 -0.134 0.000 2.746 67 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 67 T C 2.102 176.705 174.700 -0.162 0.000 1.039 67 T CA 1.705 63.673 62.100 -0.220 0.000 1.142 67 T CB -0.650 68.006 68.868 -0.353 0.000 0.866 67 T HN 0.492 nan 8.240 nan 0.000 0.444 68 S N 1.328 116.964 115.700 -0.108 0.000 2.359 68 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 68 S C 1.938 176.512 174.600 -0.045 0.000 1.035 68 S CA 0.832 58.994 58.200 -0.063 0.000 1.018 68 S CB -0.538 62.631 63.200 -0.052 0.000 0.876 68 S HN 0.259 nan 8.310 nan 0.000 0.448 69 L N 1.814 123.009 121.223 -0.048 0.000 2.042 69 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 69 L C 2.346 179.197 176.870 -0.031 0.000 1.076 69 L CA 1.964 56.783 54.840 -0.034 0.000 0.749 69 L CB -1.018 41.021 42.059 -0.034 0.000 0.893 69 L HN 0.257 nan 8.230 nan 0.000 0.432 70 A N -0.558 122.235 122.820 -0.045 0.000 1.930 70 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 70 A C 2.263 179.840 177.584 -0.012 0.000 1.175 70 A CA 1.839 53.856 52.037 -0.033 0.000 0.627 70 A CB -0.791 18.178 19.000 -0.052 0.000 0.815 70 A HN 0.502 nan 8.150 nan 0.000 0.443 71 I N -0.711 119.851 120.570 -0.014 0.000 2.179 71 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 71 I C 2.778 178.912 176.117 0.028 0.000 1.088 71 I CA 1.526 62.845 61.300 0.032 0.000 1.357 71 I CB -0.347 37.684 38.000 0.052 0.000 1.051 71 I HN 0.296 nan 8.210 nan 0.000 0.409 72 R N 0.591 121.097 120.500 0.011 0.000 2.096 72 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 72 R C 2.334 178.632 176.300 -0.004 0.000 1.127 72 R CA 1.228 57.330 56.100 0.005 0.000 0.968 72 R CB -0.331 29.969 30.300 -0.001 0.000 0.861 72 R HN 0.315 nan 8.270 nan 0.000 0.440 73 K N 0.802 121.199 120.400 -0.004 0.000 2.057 73 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 73 K C 2.101 178.702 176.600 0.002 0.000 1.049 73 K CA 1.325 57.608 56.287 -0.006 0.000 0.931 73 K CB -0.072 32.423 32.500 -0.007 0.000 0.714 73 K HN 0.155 nan 8.250 nan 0.000 0.440 74 A N 0.639 123.468 122.820 0.015 0.000 1.877 74 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 74 A C 2.240 179.840 177.584 0.027 0.000 1.186 74 A CA 1.664 53.718 52.037 0.028 0.000 0.620 74 A CB -0.721 18.310 19.000 0.052 0.000 0.822 74 A HN 0.172 nan 8.150 nan 0.000 0.443 75 V N 0.296 120.224 119.914 0.024 0.000 2.343 75 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 75 V C 2.685 178.766 176.094 -0.022 0.000 1.051 75 V CA 2.309 64.614 62.300 0.009 0.000 1.036 75 V CB -0.828 30.992 31.823 -0.003 0.000 0.654 75 V HN 0.684 nan 8.190 nan 0.000 0.451 76 R N 0.178 120.660 120.500 -0.030 0.000 2.083 76 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 76 R C 2.006 178.288 176.300 -0.030 0.000 1.137 76 R CA 2.294 58.368 56.100 -0.043 0.000 0.951 76 R CB -0.475 29.802 30.300 -0.038 0.000 0.851 76 R HN 0.474 nan 8.270 nan 0.000 0.434 77 D N 0.624 121.016 120.400 -0.014 0.000 2.178 77 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 77 D C 1.677 177.974 176.300 -0.005 0.000 0.980 77 D CA 0.949 54.944 54.000 -0.008 0.000 0.842 77 D CB -0.028 40.772 40.800 0.000 0.000 0.948 77 D HN 0.316 nan 8.370 nan 0.000 0.472 78 L N -0.618 120.605 121.223 0.001 0.000 2.627 78 L HA 0.173 4.513 4.340 -0.000 0.000 0.233 78 L C 1.303 178.171 176.870 -0.004 0.000 1.144 78 L CA 0.269 55.114 54.840 0.009 0.000 0.892 78 L CB -0.031 42.047 42.059 0.032 0.000 1.039 78 L HN 0.110 nan 8.230 nan 0.000 0.442 79 G N -0.152 108.634 108.800 -0.023 0.000 2.132 79 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.234 79 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.234 79 G C 0.422 175.282 174.900 -0.067 0.000 0.989 79 G CA -0.155 44.921 45.100 -0.040 0.000 0.676 79 G HN 0.506 nan 8.290 nan 0.000 0.522 80 G N -1.115 107.638 108.800 -0.079 0.000 2.437 80 G HA2 0.638 4.598 3.960 -0.000 0.000 0.319 80 G HA3 0.638 4.598 3.960 -0.000 0.000 0.319 80 G C 0.334 175.098 174.900 -0.227 0.000 1.158 80 G CA 0.093 45.111 45.100 -0.136 0.000 0.899 80 G HN 0.295 nan 8.290 nan 0.000 0.502 81 E N -0.923 119.030 120.200 -0.411 0.000 2.572 81 E HA 0.087 4.437 4.350 -0.000 0.000 0.220 81 E C -0.532 175.552 176.600 -0.861 0.000 0.945 81 E CA -0.032 55.980 56.400 -0.647 0.000 1.070 81 E CB 0.711 29.915 29.700 -0.826 0.000 1.090 81 E HN 0.479 nan 8.360 nan 0.000 0.506 82 H N 0.184 119.062 119.070 -0.321 0.000 2.782 82 H HA 0.441 4.997 4.556 -0.000 0.000 0.347 82 H C -0.921 174.299 175.328 -0.180 0.000 1.038 82 H CA -0.611 55.200 56.048 -0.394 0.000 1.255 82 H CB 1.878 30.965 29.762 -1.125 0.000 1.623 82 H HN -0.193 nan 8.280 nan 0.000 0.525 83 V N 2.743 122.787 119.914 0.217 0.000 2.808 83 V HA 0.267 4.386 4.120 -0.000 0.000 0.308 83 V C -0.181 176.120 176.094 0.345 0.000 1.099 83 V CA -0.870 61.604 62.300 0.289 0.000 0.920 83 V CB 2.565 34.462 31.823 0.122 0.000 1.014 83 V HN 0.460 nan 8.190 nan 0.000 0.425 84 V N 5.562 125.668 119.914 0.319 0.000 2.384 84 V HA 0.547 4.667 4.120 -0.000 0.000 0.287 84 V C -0.295 175.881 176.094 0.137 0.000 1.020 84 V CA -0.269 62.135 62.300 0.174 0.000 0.850 84 V CB 1.589 33.429 31.823 0.029 0.000 0.987 84 V HN 0.700 nan 8.190 nan 0.000 0.436 85 I N 4.072 124.664 120.570 0.037 0.000 2.433 85 I HA 0.820 4.990 4.170 -0.000 0.000 0.292 85 I C 0.611 176.475 176.117 -0.423 0.000 1.001 85 I CA -0.124 61.128 61.300 -0.081 0.000 1.119 85 I CB 2.061 40.035 38.000 -0.044 0.000 1.289 85 I HN 0.743 nan 8.210 nan 0.000 0.438 86 G N 2.823 111.094 108.800 -0.881 0.000 2.788 86 G HA2 0.726 4.686 3.960 -0.000 0.000 0.293 86 G HA3 0.726 4.686 3.960 -0.000 0.000 0.293 86 G C -1.133 173.307 174.900 -0.766 0.000 1.392 86 G CA -0.453 43.709 45.100 -1.563 0.000 0.810 86 G HN 0.515 nan 8.290 nan 0.000 0.508 87 T N -2.822 111.468 114.554 -0.439 0.000 2.908 87 T HA 0.678 5.028 4.350 -0.000 0.000 0.290 87 T C -1.625 173.263 174.700 0.313 0.000 1.034 87 T CA -0.724 61.390 62.100 0.024 0.000 1.010 87 T CB 2.170 71.034 68.868 -0.006 0.000 1.068 87 T HN 0.832 nan 8.240 nan 0.000 0.481 88 Y N 0.968 121.406 120.300 0.230 0.000 2.354 88 Y HA 0.529 5.079 4.550 -0.000 0.000 0.330 88 Y C 0.790 176.789 175.900 0.164 0.000 1.011 88 Y CA 0.456 58.688 58.100 0.220 0.000 1.099 88 Y CB 1.161 39.769 38.460 0.246 0.000 1.179 88 Y HN 1.358 nan 8.280 nan 0.000 0.442 89 G N 3.279 111.789 108.800 -0.484 0.000 2.651 89 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.315 89 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.315 89 G C 1.005 175.746 174.900 -0.265 0.000 1.258 89 G CA 1.214 46.076 45.100 -0.397 0.000 1.002 89 G HN 1.303 nan 8.290 nan 0.000 0.551 90 T N -1.320 112.979 114.554 -0.426 0.000 3.148 90 T HA 0.446 4.796 4.350 -0.000 0.000 0.253 90 T C 0.779 175.299 174.700 -0.299 0.000 1.134 90 T CA 0.897 62.766 62.100 -0.386 0.000 1.051 90 T CB -0.092 68.494 68.868 -0.470 0.000 0.959 90 T HN 0.390 nan 8.240 nan 0.000 0.525 91 F N 1.421 121.428 119.950 0.095 0.000 2.384 91 F HA 0.552 5.079 4.527 -0.000 0.000 0.338 91 F C 0.183 176.079 175.800 0.160 0.000 1.103 91 F CA -2.260 55.835 58.000 0.158 0.000 1.157 91 F CB 0.810 39.931 39.000 0.201 0.000 1.167 91 F HN 0.023 nan 8.300 nan 0.000 0.529 92 L N 4.275 125.740 121.223 0.403 0.000 2.295 92 L HA 0.621 4.961 4.340 -0.000 0.000 0.285 92 L C -1.506 175.583 176.870 0.364 0.000 1.035 92 L CA -0.640 54.376 54.840 0.293 0.000 0.806 92 L CB 0.801 42.989 42.059 0.216 0.000 1.214 92 L HN 0.460 nan 8.230 nan 0.000 0.426 93 L N 5.332 126.720 121.223 0.276 0.000 2.365 93 L HA 0.779 5.119 4.340 -0.000 0.000 0.273 93 L C -0.356 176.676 176.870 0.271 0.000 1.000 93 L CA -0.162 54.867 54.840 0.315 0.000 0.819 93 L CB 1.864 44.178 42.059 0.424 0.000 1.284 93 L HN 0.683 nan 8.230 nan 0.000 0.418 94 A N 3.342 126.317 122.820 0.258 0.000 2.330 94 A HA 0.761 5.081 4.320 -0.000 0.000 0.313 94 A C -1.341 176.338 177.584 0.158 0.000 1.124 94 A CA -0.489 51.669 52.037 0.202 0.000 0.774 94 A CB 1.150 20.268 19.000 0.198 0.000 1.198 94 A HN 0.606 nan 8.150 nan 0.000 0.465 95 L N 2.964 124.272 121.223 0.142 0.000 2.264 95 L HA 0.747 5.087 4.340 -0.000 0.000 0.289 95 L C 0.213 177.156 176.870 0.122 0.000 1.044 95 L CA 0.137 55.022 54.840 0.074 0.000 0.807 95 L CB 1.103 43.167 42.059 0.008 0.000 1.192 95 L HN 0.810 nan 8.230 nan 0.000 0.425 96 A N 4.599 127.346 122.820 -0.123 0.000 2.317 96 A HA 0.509 4.829 4.320 -0.000 0.000 0.327 96 A C -0.554 176.941 177.584 -0.148 0.000 1.178 96 A CA -0.564 51.353 52.037 -0.201 0.000 0.817 96 A CB 1.005 19.653 19.000 -0.587 0.000 1.189 96 A HN 0.861 nan 8.150 nan 0.000 0.489 97 C N 2.970 122.168 119.300 -0.169 0.000 2.482 97 C HA 0.418 4.878 4.460 -0.000 0.000 0.378 97 C C 0.732 175.663 174.990 -0.098 0.000 1.284 97 C CA -0.177 58.677 59.018 -0.273 0.000 1.826 97 C CB -0.755 26.472 27.740 -0.854 0.000 2.473 97 C HN 0.977 nan 8.230 nan 0.000 0.562 101 A N -0.205 122.626 122.820 0.020 0.000 2.379 101 A HA 0.554 4.874 4.320 -0.000 0.000 0.236 101 A C 0.625 178.244 177.584 0.059 0.000 1.272 101 A CA 0.204 52.259 52.037 0.029 0.000 0.886 101 A CB -0.209 18.802 19.000 0.018 0.000 0.962 101 A HN 0.945 nan 8.150 nan 0.000 0.504 102 V N 2.950 122.914 119.914 0.083 0.000 2.302 102 V HA 0.223 4.343 4.120 -0.000 0.000 0.244 102 V C 0.633 176.895 176.094 0.279 0.000 1.160 102 V CA 0.742 63.142 62.300 0.167 0.000 1.127 102 V CB -0.833 31.062 31.823 0.120 0.000 1.253 102 V HN 0.611 nan 8.190 nan 0.000 0.496 103 T N 2.465 117.126 114.554 0.178 0.000 2.916 103 T HA 0.545 4.895 4.350 -0.000 0.000 0.292 103 T C -2.108 172.361 174.700 -0.385 0.000 1.064 103 T CA -2.163 59.931 62.100 -0.010 0.000 1.011 103 T CB 2.565 71.404 68.868 -0.048 0.000 1.152 103 T HN 0.166 nan 8.240 nan 0.000 0.510 104 P HA -0.100 nan 4.420 nan 0.000 0.213 104 P C 1.552 178.578 177.300 -0.456 0.000 1.170 104 P CA 1.160 63.565 63.100 -1.158 0.000 0.902 104 P CB 0.132 31.302 31.700 -0.883 0.000 0.789 105 E N -0.568 119.462 120.200 -0.284 0.000 2.072 105 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 105 E C 2.188 178.734 176.600 -0.089 0.000 0.985 105 E CA 0.887 57.191 56.400 -0.159 0.000 0.801 105 E CB -1.145 28.480 29.700 -0.125 0.000 0.750 105 E HN 0.053 nan 8.360 nan 0.000 0.452 106 V N 1.584 121.455 119.914 -0.072 0.000 2.287 106 V HA -0.260 3.859 4.120 -0.000 0.000 0.248 106 V C 2.411 178.520 176.094 0.025 0.000 1.053 106 V CA 2.272 64.562 62.300 -0.017 0.000 1.027 106 V CB -0.935 30.885 31.823 -0.006 0.000 0.646 106 V HN 0.288 nan 8.190 nan 0.000 0.447 107 T N -1.394 113.194 114.554 0.057 0.000 2.746 107 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 107 T C 1.961 176.744 174.700 0.138 0.000 1.039 107 T CA 1.739 63.932 62.100 0.155 0.000 1.142 107 T CB -0.628 68.461 68.868 0.367 0.000 0.866 107 T HN 0.617 nan 8.240 nan 0.000 0.444 108 C N 1.635 120.985 119.300 0.083 0.000 2.413 108 C HA -0.132 4.327 4.460 -0.000 0.000 0.276 108 C C 2.952 177.981 174.990 0.064 0.000 1.248 108 C CA 1.556 60.613 59.018 0.065 0.000 1.742 108 C CB -1.450 26.275 27.740 -0.024 0.000 2.017 108 C HN 0.563 nan 8.230 nan 0.000 0.481 109 T N 0.689 115.264 114.554 0.035 0.000 2.788 109 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 109 T C 2.051 176.787 174.700 0.059 0.000 1.044 109 T CA 1.613 63.734 62.100 0.036 0.000 1.139 109 T CB -0.467 68.410 68.868 0.014 0.000 0.867 109 T HN 0.706 nan 8.240 nan 0.000 0.454 110 A N 1.287 124.148 122.820 0.068 0.000 2.015 110 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 110 A C 1.480 179.120 177.584 0.094 0.000 1.163 110 A CA 1.013 53.093 52.037 0.071 0.000 0.646 110 A CB -0.594 18.447 19.000 0.069 0.000 0.806 110 A HN 0.456 nan 8.150 nan 0.000 0.448 114 A N -0.095 122.742 122.820 0.028 0.000 2.208 114 A HA 0.380 4.700 4.320 -0.000 0.000 0.209 114 A C 0.298 177.704 177.584 -0.297 0.000 1.161 114 A CA 0.474 52.418 52.037 -0.154 0.000 0.782 114 A CB -0.444 18.399 19.000 -0.261 0.000 0.816 114 A HN 0.168 nan 8.150 nan 0.000 0.477 115 F N -0.562 119.420 119.950 0.054 0.000 2.480 115 F HA 0.446 4.972 4.527 -0.000 0.000 0.329 115 F C 0.973 176.810 175.800 0.062 0.000 1.091 115 F CA -0.758 57.283 58.000 0.068 0.000 0.972 115 F CB 1.611 40.661 39.000 0.084 0.000 1.150 115 F HN -0.076 nan 8.300 nan 0.000 0.467 116 S N 1.497 117.344 115.700 0.245 0.000 2.563 116 S HA -0.048 4.422 4.470 -0.000 0.000 0.294 116 S C 1.079 175.772 174.600 0.156 0.000 1.279 116 S CA -0.125 58.171 58.200 0.160 0.000 1.069 116 S CB 0.254 63.535 63.200 0.136 0.000 0.828 116 S HN 0.771 nan 8.310 nan 0.000 0.497 117 E N 2.374 122.641 120.200 0.112 0.000 2.482 117 E HA -0.051 4.298 4.350 -0.000 0.000 0.196 117 E C 0.314 176.964 176.600 0.083 0.000 1.047 117 E CA 0.464 56.920 56.400 0.093 0.000 0.869 117 E CB 0.162 29.905 29.700 0.072 0.000 0.836 117 E HN 0.645 nan 8.360 nan 0.000 0.520 118 D N 0.565 121.016 120.400 0.084 0.000 2.340 118 D HA 0.052 4.692 4.640 -0.000 0.000 0.217 118 D C 0.071 176.426 176.300 0.092 0.000 1.081 118 D CA 0.509 54.554 54.000 0.075 0.000 0.842 118 D CB 0.428 41.265 40.800 0.061 0.000 0.934 118 D HN 0.069 nan 8.370 nan 0.000 0.511 119 E N 0.862 121.133 120.200 0.118 0.000 2.343 119 E HA 0.333 4.683 4.350 -0.000 0.000 0.270 119 E C -2.445 174.244 176.600 0.148 0.000 0.895 119 E CA -1.889 54.602 56.400 0.151 0.000 0.767 119 E CB 2.015 31.832 29.700 0.195 0.000 1.248 119 E HN -0.104 nan 8.360 nan 0.000 0.440 120 P HA 0.159 nan 4.420 nan 0.000 0.269 120 P C -0.614 176.727 177.300 0.068 0.000 1.215 120 P CA -0.398 62.764 63.100 0.103 0.000 0.780 120 P CB 0.681 32.437 31.700 0.094 0.000 0.898 121 L N 2.748 123.981 121.223 0.017 0.000 2.431 121 L HA 0.586 4.926 4.340 -0.000 0.000 0.266 121 L C -1.619 175.245 176.870 -0.009 0.000 0.978 121 L CA -1.038 53.754 54.840 -0.081 0.000 0.822 121 L CB 1.892 43.878 42.059 -0.121 0.000 1.310 121 L HN 0.355 nan 8.230 nan 0.000 0.409 122 Y N 4.631 124.821 120.300 -0.183 0.000 2.477 122 Y HA 0.727 5.277 4.550 -0.000 0.000 0.347 122 Y C -1.875 173.966 175.900 -0.098 0.000 0.981 122 Y CA -1.009 57.021 58.100 -0.116 0.000 1.033 122 Y CB 1.947 40.344 38.460 -0.105 0.000 1.245 122 Y HN 0.688 nan 8.280 nan 0.000 0.455 123 L N 6.095 126.849 121.223 -0.782 0.000 2.349 123 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 123 L C -0.600 175.791 176.870 -0.798 0.000 0.996 123 L CA -0.298 54.225 54.840 -0.530 0.000 0.825 123 L CB 1.489 43.347 42.059 -0.335 0.000 1.243 123 L HN 0.689 nan 8.230 nan 0.000 0.412 124 S N 4.942 120.473 115.700 -0.282 0.000 2.652 124 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 124 S C -2.495 172.055 174.600 -0.083 0.000 1.243 124 S CA -1.032 57.125 58.200 -0.071 0.000 0.999 124 S CB 0.738 64.051 63.200 0.189 0.000 0.973 124 S HN 0.574 nan 8.310 nan 0.000 0.544 125 P HA 0.220 nan 4.420 nan 0.000 0.273 125 P C -0.762 176.540 177.300 0.002 0.000 1.250 125 P CA -0.656 62.405 63.100 -0.066 0.000 0.793 125 P CB 0.232 31.888 31.700 -0.072 0.000 1.011 126 V N 2.594 122.513 119.914 0.008 0.000 2.637 126 V HA 0.164 4.284 4.120 -0.000 0.000 0.296 126 V C 0.898 177.025 176.094 0.055 0.000 1.046 126 V CA 0.438 62.798 62.300 0.099 0.000 1.066 126 V CB -0.271 31.601 31.823 0.082 0.000 0.968 126 V HN 0.480 nan 8.190 nan 0.000 0.483 127 R N 2.312 122.866 120.500 0.091 0.000 2.888 127 R HA 0.646 4.986 4.340 -0.000 0.000 0.264 127 R C -0.847 175.492 176.300 0.065 0.000 1.045 127 R CA -0.739 55.382 56.100 0.035 0.000 0.962 127 R CB 1.950 32.239 30.300 -0.018 0.000 1.210 127 R HN 0.600 nan 8.270 nan 0.000 0.479 128 S N -0.313 115.388 115.700 0.001 0.000 2.519 128 S HA 0.635 5.105 4.470 -0.000 0.000 0.309 128 S C -0.083 174.371 174.600 -0.244 0.000 1.100 128 S CA 0.532 58.682 58.200 -0.084 0.000 1.059 128 S CB 0.988 64.153 63.200 -0.058 0.000 1.008 128 S HN 0.917 nan 8.310 nan 0.000 0.478 129 G N 2.752 111.147 108.800 -0.675 0.000 2.796 129 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 129 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 129 G C 0.616 175.171 174.900 -0.576 0.000 1.381 129 G CA -0.356 44.133 45.100 -1.020 0.000 0.867 129 G HN 1.142 nan 8.290 nan 0.000 0.552 130 V N 0.769 120.530 119.914 -0.254 0.000 2.332 130 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 130 V C 3.424 179.535 176.094 0.028 0.000 1.055 130 V CA 3.466 65.810 62.300 0.074 0.000 1.038 130 V CB -1.383 30.493 31.823 0.088 0.000 0.651 130 V HN 1.715 nan 8.190 nan 0.000 0.450 131 A N 0.552 123.371 122.820 -0.002 0.000 1.908 131 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 131 A C 2.420 180.055 177.584 0.086 0.000 1.181 131 A CA 1.999 54.065 52.037 0.048 0.000 0.627 131 A CB -1.189 17.839 19.000 0.047 0.000 0.818 131 A HN 0.537 nan 8.150 nan 0.000 0.445 132 G N -0.657 108.168 108.800 0.041 0.000 2.408 132 G HA2 0.038 3.998 3.960 -0.000 0.000 0.217 132 G HA3 0.038 3.998 3.960 -0.000 0.000 0.217 132 G C 1.727 176.673 174.900 0.077 0.000 1.150 132 G CA 1.345 46.482 45.100 0.061 0.000 0.776 132 G HN 0.785 nan 8.290 nan 0.000 0.542 133 A N 0.600 123.483 122.820 0.105 0.000 1.902 133 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 133 A C 2.633 180.227 177.584 0.017 0.000 1.181 133 A CA 2.319 54.411 52.037 0.091 0.000 0.623 133 A CB -0.804 18.258 19.000 0.103 0.000 0.818 133 A HN 0.420 nan 8.150 nan 0.000 0.443 134 S N -1.439 114.278 115.700 0.029 0.000 2.368 134 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 134 S C 1.934 176.578 174.600 0.073 0.000 1.029 134 S CA 1.624 59.836 58.200 0.019 0.000 0.988 134 S CB -0.596 62.633 63.200 0.048 0.000 0.838 134 S HN 0.800 nan 8.310 nan 0.000 0.462 135 H N 0.127 119.160 119.070 -0.062 0.000 2.319 135 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 135 H C 2.247 177.422 175.328 -0.256 0.000 1.092 135 H CA 1.213 57.054 56.048 -0.343 0.000 1.302 135 H CB -0.337 29.164 29.762 -0.435 0.000 1.373 135 H HN 0.517 nan 8.280 nan 0.000 0.497 136 A N 0.884 123.678 122.820 -0.042 0.000 1.902 136 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 136 A C 2.524 180.123 177.584 0.025 0.000 1.181 136 A CA 1.312 53.330 52.037 -0.032 0.000 0.623 136 A CB -0.749 18.269 19.000 0.030 0.000 0.818 136 A HN 0.451 nan 8.150 nan 0.000 0.443 137 L N -1.280 119.939 121.223 -0.007 0.000 2.056 137 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 137 L C 2.922 179.743 176.870 -0.082 0.000 1.078 137 L CA 1.350 56.161 54.840 -0.047 0.000 0.749 137 L CB -0.411 41.549 42.059 -0.164 0.000 0.901 137 L HN 0.356 nan 8.230 nan 0.000 0.433 138 R N 0.169 120.643 120.500 -0.042 0.000 2.066 138 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 138 R C 2.201 178.560 176.300 0.098 0.000 1.131 138 R CA 1.609 57.707 56.100 -0.004 0.000 0.955 138 R CB -0.333 30.091 30.300 0.206 0.000 0.851 138 R HN 0.531 nan 8.270 nan 0.000 0.432 139 E N 0.389 120.658 120.200 0.115 0.000 2.204 139 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 139 E C 0.284 176.768 176.600 -0.193 0.000 0.990 139 E CA 0.917 57.360 56.400 0.072 0.000 0.821 139 E CB -0.204 29.541 29.700 0.076 0.000 0.750 139 E HN 0.043 nan 8.360 nan 0.000 0.477 143 S N 1.149 116.744 115.700 -0.176 0.000 2.368 143 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 143 S C 2.019 176.479 174.600 -0.234 0.000 1.030 143 S CA 1.507 59.528 58.200 -0.298 0.000 0.999 143 S CB -0.350 62.349 63.200 -0.835 0.000 0.844 143 S HN 0.234 nan 8.310 nan 0.000 0.459 144 L N 1.208 122.219 121.223 -0.355 0.000 2.046 144 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 144 L C 2.682 179.424 176.870 -0.213 0.000 1.077 144 L CA 1.207 55.769 54.840 -0.464 0.000 0.747 144 L CB -0.536 40.855 42.059 -1.113 0.000 0.896 144 L HN 0.349 nan 8.230 nan 0.000 0.432 145 Q N -0.475 119.287 119.800 -0.064 0.000 2.226 145 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 145 Q C 2.214 178.291 176.000 0.130 0.000 0.975 145 Q CA 1.443 57.339 55.803 0.154 0.000 0.866 145 Q CB -0.113 28.739 28.738 0.190 0.000 0.915 145 Q HN 0.561 nan 8.270 nan 0.000 0.440 146 A N 0.277 123.144 122.820 0.078 0.000 2.147 146 A HA 0.226 4.546 4.320 -0.000 0.000 0.211 146 A C 2.177 179.804 177.584 0.073 0.000 1.160 146 A CA 0.753 52.839 52.037 0.082 0.000 0.781 146 A CB -0.243 18.800 19.000 0.073 0.000 0.842 146 A HN 0.330 nan 8.150 nan 0.000 0.475 147 A N 1.201 124.057 122.820 0.059 0.000 1.958 147 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 147 A C 0.089 177.720 177.584 0.079 0.000 1.178 147 A CA 2.051 54.129 52.037 0.068 0.000 0.642 147 A CB -1.664 17.373 19.000 0.062 0.000 0.816 147 A HN 0.445 nan 8.150 nan 0.000 0.453 148 P HA -0.076 nan 4.420 nan 0.000 0.221 148 P C 1.526 178.860 177.300 0.056 0.000 1.145 148 P CA 1.473 64.620 63.100 0.078 0.000 0.795 148 P CB -0.090 31.662 31.700 0.088 0.000 0.775 149 A N -0.635 122.217 122.820 0.053 0.000 1.972 149 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 149 A C 1.170 178.766 177.584 0.020 0.000 1.169 149 A CA 0.789 52.843 52.037 0.029 0.000 0.635 149 A CB -1.204 17.815 19.000 0.032 0.000 0.810 149 A HN 0.139 nan 8.150 nan 0.000 0.446 150 L N 1.120 122.369 121.223 0.042 0.000 2.410 150 L HA 0.079 4.419 4.340 -0.000 0.000 0.273 150 L C 1.432 178.324 176.870 0.037 0.000 1.152 150 L CA -0.341 54.526 54.840 0.045 0.000 0.855 150 L CB 1.238 43.338 42.059 0.068 0.000 1.129 150 L HN 0.365 nan 8.230 nan 0.000 0.463 151 S N 0.822 116.538 115.700 0.027 0.000 2.355 151 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 151 S C 1.004 175.624 174.600 0.034 0.000 1.031 151 S CA 1.298 59.513 58.200 0.025 0.000 0.993 151 S CB -0.230 62.980 63.200 0.016 0.000 0.859 151 S HN 0.824 nan 8.310 nan 0.000 0.453 152 T N 0.678 115.257 114.554 0.041 0.000 3.410 152 T HA 0.427 4.777 4.350 -0.000 0.000 0.328 152 T C -2.979 171.752 174.700 0.051 0.000 1.567 152 T CA -1.751 60.374 62.100 0.043 0.000 1.626 152 T CB 0.619 69.510 68.868 0.039 0.000 0.939 152 T HN 0.051 nan 8.240 nan 0.000 0.656 153 P HA 0.288 nan 4.420 nan 0.000 0.271 153 P C -0.012 177.320 177.300 0.053 0.000 1.216 153 P CA -0.094 63.044 63.100 0.063 0.000 0.771 153 P CB 0.838 32.578 31.700 0.067 0.000 0.864 154 S N 2.815 118.547 115.700 0.053 0.000 2.593 154 S HA 0.329 4.799 4.470 -0.000 0.000 0.269 154 S C 0.328 174.946 174.600 0.030 0.000 1.334 154 S CA -0.687 57.534 58.200 0.035 0.000 1.015 154 S CB 0.996 64.211 63.200 0.026 0.000 0.912 154 S HN 0.565 nan 8.310 nan 0.000 0.541 155 R N 1.810 122.320 120.500 0.016 0.000 2.451 155 R HA 0.400 4.740 4.340 -0.000 0.000 0.307 155 R C -2.814 173.479 176.300 -0.012 0.000 0.965 155 R CA -1.611 54.494 56.100 0.009 0.000 0.865 155 R CB 0.927 31.240 30.300 0.023 0.000 1.174 155 R HN 0.527 nan 8.270 nan 0.000 0.455 156 P HA 0.197 nan 4.420 nan 0.000 0.276 156 P C -0.415 176.859 177.300 -0.043 0.000 1.252 156 P CA -0.542 62.526 63.100 -0.053 0.000 0.802 156 P CB 1.003 32.635 31.700 -0.113 0.000 1.035 157 L N 1.402 122.629 121.223 0.005 0.000 2.461 157 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 157 L C 1.238 178.049 176.870 -0.098 0.000 1.197 157 L CA 0.086 54.969 54.840 0.072 0.000 0.836 157 L CB 0.006 42.209 42.059 0.241 0.000 1.105 157 L HN 0.344 nan 8.230 nan 0.000 0.477 158 R N 1.620 122.078 120.500 -0.070 0.000 2.725 158 R HA 0.677 5.017 4.340 -0.000 0.000 0.277 158 R C 0.199 176.485 176.300 -0.022 0.000 0.987 158 R CA -0.041 55.901 56.100 -0.264 0.000 0.901 158 R CB 1.934 32.124 30.300 -0.184 0.000 1.207 158 R HN 0.837 nan 8.270 nan 0.000 0.463 159 A N 1.768 124.545 122.820 -0.072 0.000 5.308 159 A HA -0.317 4.003 4.320 -0.000 0.000 0.321 159 A C 0.546 178.298 177.584 0.280 0.000 1.849 159 A CA 1.700 53.809 52.037 0.120 0.000 0.713 159 A CB -1.577 17.431 19.000 0.014 0.000 1.360 159 A HN 0.960 nan 8.150 nan 0.000 0.384 160 D N 0.284 120.812 120.400 0.212 0.000 2.336 160 D HA 0.238 4.878 4.640 -0.000 0.000 0.228 160 D C 0.943 177.478 176.300 0.393 0.000 1.120 160 D CA 0.880 55.056 54.000 0.293 0.000 0.839 160 D CB -0.183 40.812 40.800 0.325 0.000 0.932 160 D HN 0.716 nan 8.370 nan 0.000 0.509 161 E N -0.180 120.215 120.200 0.326 0.000 2.209 161 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 161 E C 0.930 177.714 176.600 0.307 0.000 0.993 161 E CA 0.775 57.380 56.400 0.342 0.000 0.819 161 E CB 0.100 29.946 29.700 0.242 0.000 0.745 161 E HN 0.327 nan 8.360 nan 0.000 0.477 162 L N 0.499 121.857 121.223 0.226 0.000 3.110 162 L HA 0.163 4.503 4.340 -0.000 0.000 0.266 162 L C 1.142 178.070 176.870 0.096 0.000 1.257 162 L CA -0.270 54.656 54.840 0.143 0.000 1.038 162 L CB 0.390 42.505 42.059 0.094 0.000 1.395 162 L HN 0.099 nan 8.230 nan 0.000 0.566 163 L N 0.756 122.040 121.223 0.103 0.000 1.997 163 L HA -0.200 4.139 4.340 -0.000 0.000 0.216 163 L C -0.238 176.611 176.870 -0.034 0.000 1.074 163 L CA 2.023 56.884 54.840 0.036 0.000 0.763 163 L CB -1.354 40.720 42.059 0.025 0.000 0.890 163 L HN 0.337 nan 8.230 nan 0.000 0.434 164 P HA -0.136 nan 4.420 nan 0.000 0.216 164 P C 1.193 178.492 177.300 -0.001 0.000 1.153 164 P CA 1.207 64.246 63.100 -0.103 0.000 0.848 164 P CB 0.064 31.642 31.700 -0.204 0.000 0.787 165 E N -0.527 119.714 120.200 0.069 0.000 2.106 165 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 165 E C 2.120 178.734 176.600 0.025 0.000 0.984 165 E CA 0.979 57.423 56.400 0.073 0.000 0.806 165 E CB -0.536 29.219 29.700 0.093 0.000 0.750 165 E HN 0.179 nan 8.360 nan 0.000 0.458 166 R N 0.278 120.775 120.500 -0.004 0.000 2.081 166 R HA -0.042 4.297 4.340 -0.000 0.000 0.235 166 R C 2.331 178.518 176.300 -0.188 0.000 1.131 166 R CA 1.228 57.279 56.100 -0.082 0.000 0.960 166 R CB -0.410 29.845 30.300 -0.074 0.000 0.856 166 R HN 0.175 nan 8.270 nan 0.000 0.436 167 A N 1.320 124.061 122.820 -0.132 0.000 1.908 167 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 167 A C 2.173 179.688 177.584 -0.114 0.000 1.181 167 A CA 1.240 53.191 52.037 -0.144 0.000 0.627 167 A CB -0.620 18.313 19.000 -0.111 0.000 0.818 167 A HN 0.198 nan 8.150 nan 0.000 0.445 168 L N -0.827 120.360 121.223 -0.060 0.000 2.127 168 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 168 L C 2.181 179.041 176.870 -0.018 0.000 1.089 168 L CA 0.968 55.794 54.840 -0.023 0.000 0.757 168 L CB -0.433 41.639 42.059 0.022 0.000 0.899 168 L HN 0.373 nan 8.230 nan 0.000 0.434 169 L N -0.744 120.464 121.223 -0.026 0.000 2.554 169 L HA 0.102 4.442 4.340 -0.000 0.000 0.226 169 L C 1.383 178.234 176.870 -0.030 0.000 1.137 169 L CA 0.607 55.466 54.840 0.033 0.000 0.863 169 L CB -0.274 41.881 42.059 0.161 0.000 0.985 169 L HN 0.484 nan 8.230 nan 0.000 0.451 170 G N 0.076 108.778 108.800 -0.163 0.000 2.134 170 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.209 170 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.209 170 G C -0.079 174.588 174.900 -0.389 0.000 0.993 170 G CA -0.007 44.982 45.100 -0.184 0.000 0.669 170 G HN 0.342 nan 8.290 nan 0.000 0.519 171 D N 0.684 120.630 120.400 -0.756 0.000 2.344 171 D HA 0.333 4.973 4.640 -0.000 0.000 0.253 171 D C 1.244 177.280 176.300 -0.441 0.000 1.255 171 D CA -0.355 53.025 54.000 -1.033 0.000 0.894 171 D CB 0.399 40.327 40.800 -1.453 0.000 1.067 171 D HN 0.115 nan 8.370 nan 0.000 0.492 172 D N 2.922 123.116 120.400 -0.343 0.000 2.218 172 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 172 D C 1.179 177.323 176.300 -0.259 0.000 0.976 172 D CA 0.922 54.746 54.000 -0.293 0.000 0.853 172 D CB 0.095 40.696 40.800 -0.332 0.000 0.939 172 D HN 0.574 nan 8.370 nan 0.000 0.481 173 Y N 1.253 121.452 120.300 -0.169 0.000 2.200 173 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 173 Y C 2.516 178.383 175.900 -0.055 0.000 1.137 173 Y CA 0.961 58.983 58.100 -0.129 0.000 1.163 173 Y CB -0.636 37.742 38.460 -0.135 0.000 0.988 173 Y HN -0.078 nan 8.280 nan 0.000 0.518 174 A N 0.361 123.218 122.820 0.062 0.000 1.877 174 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 174 A C 2.271 179.853 177.584 -0.005 0.000 1.186 174 A CA 1.671 53.721 52.037 0.022 0.000 0.620 174 A CB -0.585 18.381 19.000 -0.056 0.000 0.822 174 A HN 0.401 nan 8.150 nan 0.000 0.443 175 R N -0.746 119.716 120.500 -0.062 0.000 2.091 175 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 175 R C 2.274 178.576 176.300 0.003 0.000 1.136 175 R CA 1.678 57.741 56.100 -0.061 0.000 0.959 175 R CB -0.282 29.951 30.300 -0.112 0.000 0.856 175 R HN 0.645 nan 8.270 nan 0.000 0.437 176 E N 1.103 121.311 120.200 0.013 0.000 2.072 176 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 176 E C 1.595 178.285 176.600 0.150 0.000 0.985 176 E CA 1.481 57.929 56.400 0.081 0.000 0.801 176 E CB 0.087 29.813 29.700 0.043 0.000 0.750 176 E HN 0.318 nan 8.360 nan 0.000 0.452 177 E N -0.086 120.198 120.200 0.140 0.000 2.106 177 E HA -0.150 4.199 4.350 -0.000 0.000 0.192 177 E C 2.226 178.918 176.600 0.153 0.000 0.984 177 E CA 0.964 57.460 56.400 0.160 0.000 0.806 177 E CB -0.127 29.682 29.700 0.182 0.000 0.750 177 E HN 0.300 nan 8.360 nan 0.000 0.458 178 L N 0.064 121.358 121.223 0.118 0.000 2.046 178 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 178 L C 2.529 179.502 176.870 0.171 0.000 1.077 178 L CA 1.238 56.133 54.840 0.092 0.000 0.747 178 L CB -0.422 41.643 42.059 0.010 0.000 0.896 178 L HN 0.191 nan 8.230 nan 0.000 0.432 179 Y N 0.542 120.866 120.300 0.040 0.000 2.133 179 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 179 Y C 2.766 178.763 175.900 0.161 0.000 1.134 179 Y CA 1.414 59.562 58.100 0.079 0.000 1.133 179 Y CB -0.062 38.401 38.460 0.004 0.000 0.987 179 Y HN -0.035 nan 8.280 nan 0.000 0.502 180 R N 0.129 120.673 120.500 0.073 0.000 2.062 180 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 180 R C 1.423 177.729 176.300 0.010 0.000 1.128 180 R CA 1.370 57.453 56.100 -0.028 0.000 0.960 180 R CB -0.933 29.408 30.300 0.068 0.000 0.855 180 R HN 0.384 nan 8.270 nan 0.000 0.432 181 N N -0.053 118.698 118.700 0.085 0.000 2.299 181 N HA 0.029 4.769 4.740 -0.000 0.000 0.187 181 N C 1.326 176.924 175.510 0.146 0.000 1.099 181 N CA 0.296 53.410 53.050 0.107 0.000 0.867 181 N CB 0.729 39.299 38.487 0.139 0.000 0.974 181 N HN -0.010 nan 8.380 nan 0.000 0.477 182 V N -0.960 119.044 119.914 0.151 0.000 3.264 182 V HA 0.027 4.147 4.120 -0.000 0.000 0.217 182 V C 1.597 177.785 176.094 0.156 0.000 1.236 182 V CA -0.018 62.392 62.300 0.182 0.000 1.287 182 V CB -0.724 31.202 31.823 0.173 0.000 1.241 182 V HN 0.030 nan 8.190 nan 0.000 0.518 183 Y N 1.298 121.621 120.300 0.038 0.000 2.145 183 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 183 Y C 2.610 178.494 175.900 -0.026 0.000 1.145 183 Y CA 2.280 60.414 58.100 0.057 0.000 1.148 183 Y CB -0.142 38.367 38.460 0.081 0.000 0.981 183 Y HN 0.259 nan 8.280 nan 0.000 0.507 184 Q N -0.675 119.036 119.800 -0.148 0.000 2.119 184 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 184 Q C 2.313 178.198 176.000 -0.193 0.000 0.972 184 Q CA 1.764 57.391 55.803 -0.293 0.000 0.847 184 Q CB -0.166 28.384 28.738 -0.314 0.000 0.903 184 Q HN 0.435 nan 8.270 nan 0.000 0.433 185 V N 1.166 121.027 119.914 -0.087 0.000 2.427 185 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 185 V C 2.200 178.276 176.094 -0.029 0.000 1.051 185 V CA 1.324 63.601 62.300 -0.038 0.000 1.048 185 V CB -0.474 31.358 31.823 0.016 0.000 0.666 185 V HN 0.340 nan 8.190 nan 0.000 0.456 186 L N -0.565 120.652 121.223 -0.010 0.000 2.046 186 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 186 L C 2.794 179.673 176.870 0.016 0.000 1.077 186 L CA 1.726 56.596 54.840 0.049 0.000 0.747 186 L CB -0.521 41.630 42.059 0.152 0.000 0.896 186 L HN 0.244 nan 8.230 nan 0.000 0.432 187 R N -0.357 120.050 120.500 -0.155 0.000 2.090 187 R HA 0.050 4.390 4.340 -0.000 0.000 0.228 187 R C 1.267 177.473 176.300 -0.157 0.000 1.110 187 R CA 0.515 56.455 56.100 -0.268 0.000 0.973 187 R CB -0.352 29.618 30.300 -0.550 0.000 0.869 187 R HN 0.458 nan 8.270 nan 0.000 0.440 188 G N 1.033 109.755 108.800 -0.130 0.000 2.633 188 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 188 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 188 G C 0.176 175.024 174.900 -0.087 0.000 1.310 188 G CA 0.237 45.286 45.100 -0.085 0.000 0.914 188 G HN 0.332 nan 8.290 nan 0.000 0.569 189 E N 0.950 121.115 120.200 -0.059 0.000 2.481 189 E HA 0.064 4.413 4.350 -0.000 0.000 0.198 189 E C 0.283 176.858 176.600 -0.043 0.000 1.027 189 E CA 0.036 56.406 56.400 -0.050 0.000 0.900 189 E CB 0.190 29.869 29.700 -0.036 0.000 0.993 189 E HN 0.394 nan 8.360 nan 0.000 0.482 190 N N 1.980 120.656 118.700 -0.041 0.000 2.479 190 N HA 0.153 4.892 4.740 -0.000 0.000 0.261 190 N C -1.924 173.568 175.510 -0.031 0.000 0.979 190 N CA -1.399 51.634 53.050 -0.030 0.000 0.930 190 N CB 1.790 40.265 38.487 -0.020 0.000 1.172 190 N HN -0.103 nan 8.380 nan 0.000 0.499 191 P HA 0.040 nan 4.420 nan 0.000 0.237 191 P C -0.031 177.266 177.300 -0.005 0.000 1.178 191 P CA 0.657 63.742 63.100 -0.025 0.000 0.766 191 P CB 0.662 32.348 31.700 -0.024 0.000 0.876 192 D N -0.504 119.893 120.400 -0.004 0.000 2.348 192 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 192 D C 0.610 176.915 176.300 0.009 0.000 0.998 192 D CA 0.564 54.566 54.000 0.004 0.000 0.873 192 D CB -0.239 40.562 40.800 0.001 0.000 0.925 192 D HN 0.242 nan 8.370 nan 0.000 0.524 193 D N 1.371 121.776 120.400 0.007 0.000 2.348 193 D HA 0.024 4.664 4.640 -0.000 0.000 0.253 193 D C -1.640 174.680 176.300 0.032 0.000 1.161 193 D CA -1.344 52.664 54.000 0.014 0.000 0.876 193 D CB 2.152 42.956 40.800 0.006 0.000 1.160 193 D HN -0.006 nan 8.370 nan 0.000 0.459 194 P HA 0.041 nan 4.420 nan 0.000 0.255 194 P C 1.094 178.424 177.300 0.051 0.000 1.248 194 P CA 0.028 63.154 63.100 0.045 0.000 0.807 194 P CB 0.429 32.148 31.700 0.032 0.000 1.150 195 T N -0.245 114.339 114.554 0.051 0.000 2.607 195 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 195 T C 1.579 176.318 174.700 0.065 0.000 1.049 195 T CA 1.559 63.687 62.100 0.047 0.000 1.162 195 T CB -1.137 67.758 68.868 0.045 0.000 0.863 195 T HN 0.087 nan 8.240 nan 0.000 0.424 196 Y N 1.544 121.832 120.300 -0.019 0.000 2.145 196 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 196 Y C 2.235 178.144 175.900 0.015 0.000 1.145 196 Y CA 1.100 59.187 58.100 -0.021 0.000 1.148 196 Y CB -0.576 37.846 38.460 -0.064 0.000 0.981 196 Y HN 0.103 nan 8.280 nan 0.000 0.507 197 L N -0.253 121.043 121.223 0.122 0.000 2.042 197 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 197 L C 2.144 179.009 176.870 -0.008 0.000 1.076 197 L CA 2.652 57.527 54.840 0.058 0.000 0.749 197 L CB -1.155 40.964 42.059 0.100 0.000 0.893 197 L HN 0.295 nan 8.230 nan 0.000 0.432 198 T N -1.301 113.254 114.554 0.002 0.000 2.770 198 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 198 T C 1.973 176.684 174.700 0.018 0.000 1.039 198 T CA 1.508 63.613 62.100 0.009 0.000 1.142 198 T CB -0.427 68.438 68.868 -0.005 0.000 0.868 198 T HN 0.189 nan 8.240 nan 0.000 0.435 199 V N 1.467 121.360 119.914 -0.035 0.000 2.287 199 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 199 V C 2.763 178.852 176.094 -0.008 0.000 1.053 199 V CA 2.091 64.384 62.300 -0.013 0.000 1.027 199 V CB -0.905 30.880 31.823 -0.063 0.000 0.646 199 V HN 0.510 nan 8.190 nan 0.000 0.447 200 S N -0.537 115.052 115.700 -0.185 0.000 2.359 200 S HA -0.241 4.228 4.470 -0.000 0.000 0.224 200 S C 2.072 176.678 174.600 0.011 0.000 1.035 200 S CA 2.494 60.590 58.200 -0.174 0.000 1.018 200 S CB -0.428 62.568 63.200 -0.340 0.000 0.876 200 S HN 0.720 nan 8.310 nan 0.000 0.448 201 T N 1.306 115.900 114.554 0.066 0.000 2.777 201 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 201 T C 1.360 176.209 174.700 0.249 0.000 1.040 201 T CA 1.307 63.511 62.100 0.173 0.000 1.141 201 T CB -0.565 68.369 68.868 0.109 0.000 0.868 201 T HN 0.498 nan 8.240 nan 0.000 0.444 202 F N 2.028 122.004 119.950 0.044 0.000 2.091 202 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 202 F C 1.921 177.764 175.800 0.072 0.000 1.103 202 F CA 1.236 59.263 58.000 0.046 0.000 1.228 202 F CB -0.555 38.449 39.000 0.005 0.000 0.984 202 F HN 0.047 nan 8.300 nan 0.000 0.477 203 L N 0.154 121.417 121.223 0.067 0.000 2.017 203 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 203 L C 2.601 179.427 176.870 -0.072 0.000 1.073 203 L CA 1.888 56.698 54.840 -0.051 0.000 0.745 203 L CB -0.885 41.188 42.059 0.023 0.000 0.894 203 L HN 0.134 nan 8.230 nan 0.000 0.432 204 K N 0.079 120.475 120.400 -0.006 0.000 2.063 204 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 204 K C 1.296 177.803 176.600 -0.155 0.000 1.048 204 K CA 1.643 57.894 56.287 -0.060 0.000 0.928 204 K CB -0.126 32.369 32.500 -0.009 0.000 0.713 204 K HN 0.237 nan 8.250 nan 0.000 0.442 205 Y N 0.324 120.550 120.300 -0.123 0.000 2.596 205 Y HA 0.186 4.736 4.550 -0.000 0.000 0.316 205 Y C 0.862 176.639 175.900 -0.205 0.000 1.156 205 Y CA 0.219 58.240 58.100 -0.131 0.000 1.300 205 Y CB 0.528 38.932 38.460 -0.094 0.000 1.130 205 Y HN 0.329 nan 8.280 nan 0.000 0.518 206 G N 0.014 108.724 108.800 -0.151 0.000 2.273 206 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.280 206 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.280 206 G C 0.551 175.252 174.900 -0.331 0.000 1.047 206 G CA 0.413 45.399 45.100 -0.190 0.000 0.869 206 G HN 0.367 nan 8.290 nan 0.000 0.502 207 S N -2.159 113.106 115.700 -0.725 0.000 3.641 207 S HA -0.218 4.252 4.470 -0.000 0.000 0.346 207 S C 0.774 174.962 174.600 -0.686 0.000 1.074 207 S CA 1.402 58.756 58.200 -1.409 0.000 1.026 207 S CB -1.362 61.490 63.200 -0.579 0.000 0.908 207 S HN 2.189 nan 8.310 nan 0.000 0.479 208 S N 0.245 115.700 115.700 -0.408 0.000 2.420 208 S HA 0.542 5.011 4.470 -0.000 0.000 0.313 208 S C 1.166 175.838 174.600 0.120 0.000 1.079 208 S CA -0.905 57.262 58.200 -0.054 0.000 1.104 208 S CB 0.388 63.577 63.200 -0.019 0.000 0.969 208 S HN 0.396 nan 8.310 nan 0.000 0.471 209 L N 3.924 125.296 121.223 0.248 0.000 2.012 209 L HA -0.093 4.246 4.340 -0.000 0.000 0.210 209 L C 2.707 179.607 176.870 0.050 0.000 1.073 209 L CA 1.685 56.647 54.840 0.203 0.000 0.748 209 L CB -0.424 41.700 42.059 0.109 0.000 0.891 209 L HN 0.737 nan 8.230 nan 0.000 0.431 210 E N 0.396 120.601 120.200 0.008 0.000 2.038 210 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 210 E C 1.937 178.499 176.600 -0.064 0.000 1.000 210 E CA 1.642 58.015 56.400 -0.044 0.000 0.803 210 E CB 0.074 29.754 29.700 -0.034 0.000 0.750 210 E HN 0.437 nan 8.360 nan 0.000 0.448 211 N N -0.188 118.481 118.700 -0.052 0.000 2.244 211 N HA -0.092 4.647 4.740 -0.000 0.000 0.183 211 N C 1.783 177.104 175.510 -0.314 0.000 1.016 211 N CA 1.562 54.543 53.050 -0.115 0.000 0.866 211 N CB -0.601 37.894 38.487 0.014 0.000 0.980 211 N HN 0.171 nan 8.380 nan 0.000 0.430 212 T N 0.832 115.259 114.554 -0.212 0.000 2.746 212 T HA -0.035 4.314 4.350 -0.000 0.000 0.267 212 T C 1.977 176.579 174.700 -0.163 0.000 1.039 212 T CA 1.341 63.309 62.100 -0.221 0.000 1.142 212 T CB -0.310 68.602 68.868 0.073 0.000 0.866 212 T HN 0.324 nan 8.240 nan 0.000 0.444 213 A N 1.506 124.268 122.820 -0.096 0.000 1.933 213 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 213 A C 2.231 179.755 177.584 -0.099 0.000 1.175 213 A CA 1.785 53.773 52.037 -0.083 0.000 0.628 213 A CB -0.509 18.435 19.000 -0.093 0.000 0.814 213 A HN 0.454 nan 8.150 nan 0.000 0.444 214 K N -0.439 119.887 120.400 -0.124 0.000 2.057 214 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 214 K C 2.046 178.575 176.600 -0.117 0.000 1.049 214 K CA 1.780 58.004 56.287 -0.106 0.000 0.931 214 K CB -0.110 32.331 32.500 -0.098 0.000 0.714 214 K HN 0.428 nan 8.250 nan 0.000 0.440 215 E N 0.799 120.875 120.200 -0.206 0.000 2.110 215 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 215 E C 1.555 178.095 176.600 -0.100 0.000 0.988 215 E CA 1.259 57.542 56.400 -0.195 0.000 0.804 215 E CB -0.040 29.410 29.700 -0.418 0.000 0.745 215 E HN 0.375 nan 8.360 nan 0.000 0.458 216 L N 0.203 121.371 121.223 -0.092 0.000 2.592 216 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 216 L C 0.547 177.405 176.870 -0.021 0.000 1.127 216 L CA 0.005 54.821 54.840 -0.040 0.000 0.884 216 L CB -0.364 41.678 42.059 -0.029 0.000 1.065 216 L HN 0.141 nan 8.230 nan 0.000 0.457 217 N N 0.731 119.414 118.700 -0.028 0.000 2.714 217 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 217 N C -1.024 174.489 175.510 0.005 0.000 1.024 217 N CA 0.400 53.444 53.050 -0.011 0.000 0.726 217 N CB -0.858 37.627 38.487 -0.002 0.000 0.908 217 N HN 0.118 nan 8.380 nan 0.000 0.542 218 V N 0.642 120.559 119.914 0.004 0.000 3.114 218 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 218 V C -0.100 176.024 176.094 0.050 0.000 1.168 218 V CA -1.011 61.311 62.300 0.037 0.000 1.015 218 V CB 1.979 33.822 31.823 0.033 0.000 1.050 218 V HN 0.437 nan 8.190 nan 0.000 0.433 219 H N 4.146 123.219 119.070 0.005 0.000 2.707 219 H HA 0.223 4.779 4.556 -0.000 0.000 0.359 219 H C -1.898 173.427 175.328 -0.005 0.000 1.113 219 H CA -1.152 54.899 56.048 0.004 0.000 1.422 219 H CB 2.188 31.960 29.762 0.017 0.000 1.443 219 H HN 0.330 nan 8.280 nan 0.000 0.591 220 P HA -0.187 nan 4.420 nan 0.000 0.217 220 P C 1.093 178.416 177.300 0.039 0.000 1.151 220 P CA 1.329 64.364 63.100 -0.108 0.000 0.849 220 P CB 0.387 31.960 31.700 -0.211 0.000 0.787 221 N N -1.537 117.344 118.700 0.302 0.000 2.166 221 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 221 N C 1.678 177.220 175.510 0.053 0.000 1.019 221 N CA 1.398 54.497 53.050 0.082 0.000 0.856 221 N CB -1.123 37.453 38.487 0.148 0.000 0.993 221 N HN 0.163 nan 8.380 nan 0.000 0.426 222 T N 1.210 115.872 114.554 0.180 0.000 2.708 222 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 222 T C 2.188 176.932 174.700 0.073 0.000 1.037 222 T CA 0.856 63.058 62.100 0.169 0.000 1.146 222 T CB -0.259 68.687 68.868 0.130 0.000 0.865 222 T HN -0.044 nan 8.240 nan 0.000 0.435 223 V N 1.614 121.535 119.914 0.011 0.000 2.252 223 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 223 V C 2.593 178.595 176.094 -0.153 0.000 1.056 223 V CA 2.065 64.328 62.300 -0.062 0.000 1.022 223 V CB -0.645 31.144 31.823 -0.057 0.000 0.641 223 V HN 0.386 nan 8.190 nan 0.000 0.445 224 R N -1.129 119.250 120.500 -0.201 0.000 2.083 224 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 224 R C 2.365 178.514 176.300 -0.252 0.000 1.137 224 R CA 2.213 58.130 56.100 -0.304 0.000 0.951 224 R CB -0.383 29.687 30.300 -0.384 0.000 0.851 224 R HN 0.552 nan 8.270 nan 0.000 0.434 225 Y N 0.139 120.405 120.300 -0.057 0.000 2.242 225 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 225 Y C 2.468 178.335 175.900 -0.055 0.000 1.137 225 Y CA 1.253 59.325 58.100 -0.047 0.000 1.181 225 Y CB -0.245 38.197 38.460 -0.030 0.000 0.989 225 Y HN 0.039 nan 8.280 nan 0.000 0.527 226 R N -0.182 120.366 120.500 0.079 0.000 2.096 226 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 226 R C 2.071 178.356 176.300 -0.024 0.000 1.127 226 R CA 1.393 57.507 56.100 0.024 0.000 0.968 226 R CB -0.516 29.786 30.300 0.004 0.000 0.861 226 R HN 0.346 nan 8.270 nan 0.000 0.440 227 L N 0.510 121.675 121.223 -0.097 0.000 2.109 227 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 227 L C 2.199 179.031 176.870 -0.064 0.000 1.086 227 L CA 0.980 55.736 54.840 -0.140 0.000 0.760 227 L CB -0.326 41.535 42.059 -0.329 0.000 0.910 227 L HN 0.036 nan 8.230 nan 0.000 0.437 228 K N 0.210 120.589 120.400 -0.035 0.000 2.097 228 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 228 K C 2.152 178.766 176.600 0.023 0.000 1.050 228 K CA 0.955 57.247 56.287 0.009 0.000 0.938 228 K CB -0.304 32.228 32.500 0.054 0.000 0.718 228 K HN 0.084 nan 8.250 nan 0.000 0.442 229 R N 1.612 122.130 120.500 0.031 0.000 2.081 229 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 229 R C 2.044 178.354 176.300 0.017 0.000 1.131 229 R CA 1.815 57.928 56.100 0.022 0.000 0.960 229 R CB -0.861 29.453 30.300 0.022 0.000 0.856 229 R HN 0.149 nan 8.270 nan 0.000 0.436 230 A N 0.308 123.139 122.820 0.018 0.000 1.940 230 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 230 A C 2.389 180.001 177.584 0.048 0.000 1.176 230 A CA 1.898 53.956 52.037 0.036 0.000 0.631 230 A CB -1.083 17.939 19.000 0.036 0.000 0.814 230 A HN 0.513 nan 8.150 nan 0.000 0.446 231 A N -0.191 122.649 122.820 0.034 0.000 1.933 231 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 231 A C 1.894 179.471 177.584 -0.012 0.000 1.175 231 A CA 1.653 53.704 52.037 0.023 0.000 0.628 231 A CB -0.484 18.524 19.000 0.013 0.000 0.814 231 A HN 0.663 nan 8.150 nan 0.000 0.444 232 E N -0.614 119.582 120.200 -0.007 0.000 2.072 232 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 232 E C 2.204 178.792 176.600 -0.019 0.000 0.985 232 E CA 1.666 58.055 56.400 -0.019 0.000 0.801 232 E CB -0.293 29.401 29.700 -0.011 0.000 0.750 232 E HN 0.847 nan 8.360 nan 0.000 0.452 233 T N -1.739 112.814 114.554 -0.001 0.000 3.014 233 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 233 T C 2.058 176.766 174.700 0.014 0.000 1.078 233 T CA 1.366 63.469 62.100 0.005 0.000 1.135 233 T CB -0.105 68.771 68.868 0.014 0.000 0.895 233 T HN 0.217 nan 8.240 nan 0.000 0.480 234 T N -3.173 111.399 114.554 0.030 0.000 2.959 234 T HA 0.521 4.871 4.350 -0.000 0.000 0.254 234 T C 1.927 176.568 174.700 -0.098 0.000 1.003 234 T CA 0.745 62.887 62.100 0.071 0.000 0.950 234 T CB 0.003 69.015 68.868 0.240 0.000 1.090 234 T HN 0.863 nan 8.240 nan 0.000 0.503 235 G N 0.768 109.462 108.800 -0.176 0.000 2.199 235 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 235 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 235 G C -0.217 174.369 174.900 -0.524 0.000 0.982 235 G CA -0.102 44.756 45.100 -0.403 0.000 0.632 235 G HN 0.607 nan 8.290 nan 0.000 0.529 236 W N 0.967 122.281 121.300 0.022 0.000 2.429 236 W HA 0.619 5.279 4.660 -0.000 0.000 0.314 236 W C -0.457 176.075 176.519 0.021 0.000 1.062 236 W CA -0.883 56.479 57.345 0.029 0.000 1.211 236 W CB 1.410 30.892 29.460 0.036 0.000 1.305 236 W HN 0.053 nan 8.180 nan 0.000 0.476 237 D N 2.458 123.011 120.400 0.254 0.000 2.454 237 D HA 0.303 4.943 4.640 -0.000 0.000 0.225 237 D C 0.956 177.347 176.300 0.151 0.000 1.081 237 D CA -0.240 53.842 54.000 0.136 0.000 0.864 237 D CB 1.611 42.459 40.800 0.080 0.000 1.040 237 D HN 0.460 nan 8.370 nan 0.000 0.517 238 A N 2.845 125.733 122.820 0.114 0.000 2.131 238 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 238 A C 1.939 179.679 177.584 0.260 0.000 1.158 238 A CA 1.954 54.101 52.037 0.183 0.000 0.665 238 A CB -0.698 18.405 19.000 0.171 0.000 0.795 238 A HN 0.647 nan 8.150 nan 0.000 0.460 239 T N -2.539 112.080 114.554 0.108 0.000 3.072 239 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 239 T C 0.562 175.357 174.700 0.160 0.000 1.127 239 T CA 0.688 62.880 62.100 0.153 0.000 1.107 239 T CB -0.271 68.611 68.868 0.024 0.000 0.910 239 T HN 0.403 nan 8.240 nan 0.000 0.513 240 D N 1.896 122.386 120.400 0.148 0.000 2.232 240 D HA 0.245 4.885 4.640 -0.000 0.000 0.242 240 D C -1.909 174.484 176.300 0.155 0.000 1.093 240 D CA -2.389 51.694 54.000 0.137 0.000 0.845 240 D CB 2.225 43.106 40.800 0.135 0.000 1.124 240 D HN -0.067 nan 8.370 nan 0.000 0.467 241 P HA -0.153 nan 4.420 nan 0.000 0.215 241 P C 1.249 178.630 177.300 0.135 0.000 1.153 241 P CA 1.100 64.267 63.100 0.113 0.000 0.853 241 P CB 0.279 32.023 31.700 0.073 0.000 0.788 242 R N 0.747 121.331 120.500 0.139 0.000 2.097 242 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 242 R C 1.593 178.017 176.300 0.206 0.000 1.135 242 R CA 2.217 58.421 56.100 0.172 0.000 0.934 242 R CB -1.684 28.724 30.300 0.179 0.000 0.846 242 R HN 0.075 nan 8.270 nan 0.000 0.431 243 D N 0.027 120.574 120.400 0.245 0.000 2.178 243 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 243 D C 1.700 178.077 176.300 0.128 0.000 0.980 243 D CA 1.669 55.840 54.000 0.286 0.000 0.842 243 D CB -0.425 40.628 40.800 0.422 0.000 0.948 243 D HN 0.427 nan 8.370 nan 0.000 0.472 244 A N 0.071 122.985 122.820 0.156 0.000 1.902 244 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 244 A C 2.163 179.788 177.584 0.069 0.000 1.181 244 A CA 1.313 53.430 52.037 0.132 0.000 0.623 244 A CB -1.043 18.055 19.000 0.162 0.000 0.818 244 A HN 0.365 nan 8.150 nan 0.000 0.443 245 Y N 0.778 121.062 120.300 -0.027 0.000 2.145 245 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 245 Y C 2.293 178.110 175.900 -0.138 0.000 1.145 245 Y CA 1.844 59.906 58.100 -0.064 0.000 1.148 245 Y CB -0.504 37.928 38.460 -0.048 0.000 0.981 245 Y HN 0.056 nan 8.280 nan 0.000 0.507 246 V N 0.607 120.295 119.914 -0.376 0.000 2.287 246 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 246 V C 2.516 178.277 176.094 -0.556 0.000 1.053 246 V CA 2.188 64.089 62.300 -0.664 0.000 1.027 246 V CB -0.886 30.257 31.823 -1.133 0.000 0.646 246 V HN 0.448 nan 8.190 nan 0.000 0.447 247 L N -0.442 120.563 121.223 -0.363 0.000 2.056 247 L HA -0.159 4.180 4.340 -0.000 0.000 0.207 247 L C 2.649 179.434 176.870 -0.141 0.000 1.078 247 L CA 1.905 56.629 54.840 -0.194 0.000 0.749 247 L CB -0.930 41.104 42.059 -0.042 0.000 0.901 247 L HN 0.342 nan 8.230 nan 0.000 0.433 248 T N -1.206 113.256 114.554 -0.154 0.000 2.720 248 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 248 T C 1.877 176.472 174.700 -0.174 0.000 1.037 248 T CA 1.956 63.981 62.100 -0.125 0.000 1.144 248 T CB -0.321 68.489 68.868 -0.097 0.000 0.864 248 T HN 0.367 nan 8.240 nan 0.000 0.444 249 T N 1.987 116.348 114.554 -0.322 0.000 2.708 249 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 249 T C 2.418 177.010 174.700 -0.180 0.000 1.037 249 T CA 1.187 63.102 62.100 -0.307 0.000 1.146 249 T CB -0.580 68.003 68.868 -0.475 0.000 0.865 249 T HN 0.444 nan 8.240 nan 0.000 0.435 250 A N 1.161 123.887 122.820 -0.157 0.000 1.933 250 A HA -0.018 4.301 4.320 -0.000 0.000 0.218 250 A C 2.178 179.800 177.584 0.064 0.000 1.175 250 A CA 1.179 53.198 52.037 -0.030 0.000 0.628 250 A CB -0.754 18.250 19.000 0.008 0.000 0.814 250 A HN 0.334 nan 8.150 nan 0.000 0.444 251 L N -0.459 120.816 121.223 0.087 0.000 2.046 251 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 251 L C 2.967 179.858 176.870 0.035 0.000 1.077 251 L CA 1.855 56.801 54.840 0.178 0.000 0.747 251 L CB -1.095 41.035 42.059 0.119 0.000 0.896 251 L HN 0.404 nan 8.230 nan 0.000 0.432 252 A N -0.589 122.212 122.820 -0.032 0.000 1.877 252 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 252 A C 2.203 179.717 177.584 -0.117 0.000 1.186 252 A CA 1.448 53.446 52.037 -0.065 0.000 0.620 252 A CB -0.590 18.367 19.000 -0.073 0.000 0.822 252 A HN 0.268 nan 8.150 nan 0.000 0.443 253 I N 0.069 120.560 120.570 -0.131 0.000 2.163 253 I HA -0.222 3.947 4.170 -0.000 0.000 0.243 253 I C 2.684 178.636 176.117 -0.274 0.000 1.085 253 I CA 1.720 62.923 61.300 -0.162 0.000 1.347 253 I CB -1.907 36.032 38.000 -0.102 0.000 1.044 253 I HN 0.370 nan 8.210 nan 0.000 0.408 254 G N 0.739 109.264 108.800 -0.457 0.000 2.418 254 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 254 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 254 G C 1.344 175.826 174.900 -0.697 0.000 1.158 254 G CA 0.101 44.505 45.100 -1.159 0.000 0.771 254 G HN 0.299 nan 8.290 nan 0.000 0.545 258 D N 1.050 121.397 120.400 -0.089 0.000 2.328 258 D HA 0.092 4.731 4.640 -0.000 0.000 0.226 258 D C 0.215 176.517 176.300 0.003 0.000 1.066 258 D CA 0.424 54.433 54.000 0.015 0.000 0.861 258 D CB 0.380 41.258 40.800 0.129 0.000 0.912 258 D HN 0.180 nan 8.370 nan 0.000 0.521 259 R N 0.000 120.484 120.500 -0.027 0.000 2.786 259 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 259 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 259 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535