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 2o4q_1_B DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICASSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDIGRDVSLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD HIPHSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWL FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 34 G C 0.000 174.871 174.900 -0.048 0.000 0.946 34 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 35 D N -0.748 119.624 120.400 -0.046 0.000 2.500 35 D HA 0.232 4.875 4.640 0.006 0.000 0.217 35 D C 0.586 176.859 176.300 -0.046 0.000 1.159 35 D CA -0.256 53.720 54.000 -0.040 0.000 0.828 35 D CB 1.049 41.830 40.800 -0.032 0.000 1.039 35 D HN 0.195 nan 8.370 nan 0.000 0.512 36 R N 0.240 120.707 120.500 -0.054 0.000 2.621 36 R HA 0.587 4.930 4.340 0.006 0.000 0.284 36 R C -1.202 175.054 176.300 -0.074 0.000 0.998 36 R CA -0.406 55.657 56.100 -0.061 0.000 0.895 36 R CB 2.023 32.290 30.300 -0.055 0.000 1.195 36 R HN -0.050 nan 8.270 nan 0.000 0.450 37 I N 3.011 123.531 120.570 -0.084 0.000 2.336 37 I HA 0.328 4.501 4.170 0.006 0.000 0.292 37 I C -0.216 175.845 176.117 -0.092 0.000 0.991 37 I CA -0.887 60.357 61.300 -0.092 0.000 1.227 37 I CB 1.542 39.485 38.000 -0.094 0.000 1.366 37 I HN 0.406 nan 8.210 nan 0.000 0.466 38 N N 4.761 123.411 118.700 -0.084 0.000 2.470 38 N HA 0.212 4.956 4.740 0.006 0.000 0.268 38 N C -0.066 175.407 175.510 -0.062 0.000 1.136 38 N CA 0.028 53.036 53.050 -0.070 0.000 0.961 38 N CB 1.207 39.653 38.487 -0.068 0.000 1.067 38 N HN 0.693 nan 8.380 nan 0.000 0.468 39 T N -2.983 111.541 114.554 -0.049 0.000 2.905 39 T HA 0.327 4.681 4.350 0.006 0.000 0.283 39 T C 1.406 176.106 174.700 -0.001 0.000 1.031 39 T CA -0.784 61.304 62.100 -0.021 0.000 1.002 39 T CB 0.685 69.547 68.868 -0.010 0.000 1.200 39 T HN 0.115 nan 8.240 nan 0.000 0.560 40 V N -1.149 118.777 119.914 0.019 0.000 3.078 40 V HA 0.188 4.311 4.120 0.006 0.000 0.265 40 V C 1.798 177.909 176.094 0.028 0.000 1.122 40 V CA 0.767 63.080 62.300 0.021 0.000 1.141 40 V CB -1.238 30.600 31.823 0.025 0.000 0.735 40 V HN 0.814 nan 8.190 nan 0.000 0.498 41 R N 0.879 121.403 120.500 0.041 0.000 2.393 41 R HA 0.528 4.871 4.340 0.006 0.000 0.244 41 R C 0.924 177.240 176.300 0.027 0.000 0.920 41 R CA 0.526 56.651 56.100 0.042 0.000 1.076 41 R CB 0.667 31.009 30.300 0.071 0.000 1.119 41 R HN 0.731 nan 8.270 nan 0.000 0.524 42 G N 1.681 110.487 108.800 0.010 0.000 2.434 42 G HA2 -0.150 3.814 3.960 0.006 0.000 0.671 42 G HA3 -0.150 3.814 3.960 0.006 0.000 0.671 42 G C -3.015 171.868 174.900 -0.029 0.000 1.280 42 G CA -1.262 43.834 45.100 -0.006 0.000 0.975 42 G HN -0.117 nan 8.290 nan 0.000 0.510 43 P HA 0.504 nan 4.420 nan 0.000 0.276 43 P C 0.064 177.318 177.300 -0.077 0.000 1.230 43 P CA 0.014 63.079 63.100 -0.057 0.000 0.776 43 P CB 0.790 32.462 31.700 -0.046 0.000 0.888 44 I N -0.502 119.994 120.570 -0.122 0.000 2.693 44 I HA 0.591 4.765 4.170 0.006 0.000 0.303 44 I C 0.391 176.440 176.117 -0.113 0.000 1.025 44 I CA -0.996 60.210 61.300 -0.158 0.000 1.086 44 I CB 2.139 39.923 38.000 -0.359 0.000 1.268 44 I HN 0.232 nan 8.210 nan 0.000 0.440 45 T N 1.482 115.986 114.554 -0.083 0.000 2.813 45 T HA 0.250 4.603 4.350 0.006 0.000 0.297 45 T C 1.319 175.983 174.700 -0.060 0.000 1.036 45 T CA -0.611 61.455 62.100 -0.057 0.000 1.044 45 T CB 0.888 69.736 68.868 -0.033 0.000 0.993 45 T HN 0.525 nan 8.240 nan 0.000 0.535 46 I N 1.720 122.264 120.570 -0.043 0.000 2.286 46 I HA -0.151 4.022 4.170 0.006 0.000 0.248 46 I C 2.862 178.968 176.117 -0.018 0.000 1.115 46 I CA 1.924 63.203 61.300 -0.035 0.000 1.392 46 I CB -1.964 36.019 38.000 -0.028 0.000 1.065 46 I HN 0.933 nan 8.210 nan 0.000 0.418 47 S N 0.157 115.851 115.700 -0.010 0.000 2.453 47 S HA -0.108 4.366 4.470 0.006 0.000 0.231 47 S C 1.708 176.323 174.600 0.024 0.000 1.005 47 S CA 0.599 58.804 58.200 0.008 0.000 0.949 47 S CB -0.413 62.792 63.200 0.009 0.000 0.774 47 S HN 0.487 nan 8.310 nan 0.000 0.510 48 E N 1.369 121.576 120.200 0.011 0.000 2.204 48 E HA -0.006 4.347 4.350 0.006 0.000 0.194 48 E C 2.317 178.966 176.600 0.082 0.000 0.989 48 E CA 0.782 57.209 56.400 0.045 0.000 0.824 48 E CB -0.364 29.324 29.700 -0.019 0.000 0.756 48 E HN 0.744 nan 8.360 nan 0.000 0.477 49 A N 1.215 124.050 122.820 0.024 0.000 1.883 49 A HA -0.022 4.302 4.320 0.006 0.000 0.217 49 A C 1.568 179.233 177.584 0.134 0.000 1.186 49 A CA 1.652 53.728 52.037 0.065 0.000 0.624 49 A CB -1.099 17.911 19.000 0.017 0.000 0.822 49 A HN 0.391 nan 8.150 nan 0.000 0.444 50 G N -1.747 107.114 108.800 0.101 0.000 2.569 50 G HA2 -0.202 3.761 3.960 0.006 0.000 0.259 50 G HA3 -0.202 3.761 3.960 0.006 0.000 0.259 50 G C -0.005 174.976 174.900 0.137 0.000 1.263 50 G CA -0.025 45.151 45.100 0.126 0.000 0.928 50 G HN 1.230 nan 8.290 nan 0.000 0.572 51 F N 2.531 122.507 119.950 0.043 0.000 2.571 51 F HA 0.487 5.017 4.527 0.005 0.000 0.390 51 F C 0.892 176.721 175.800 0.048 0.000 1.043 51 F CA 1.004 59.026 58.000 0.038 0.000 1.164 51 F CB 0.387 39.403 39.000 0.028 0.000 1.049 51 F HN 0.475 nan 8.300 nan 0.000 0.552 52 T N 7.885 122.418 114.554 -0.035 0.000 2.841 52 T HA 0.459 4.813 4.350 0.006 0.000 0.285 52 T C -0.455 174.281 174.700 0.059 0.000 0.991 52 T CA -0.628 61.523 62.100 0.086 0.000 0.966 52 T CB 1.046 69.934 68.868 0.035 0.000 0.962 52 T HN 0.383 nan 8.240 nan 0.000 0.438 53 L N 3.469 124.795 121.223 0.171 0.000 2.260 53 L HA 0.344 4.688 4.340 0.006 0.000 0.289 53 L C 1.729 178.658 176.870 0.098 0.000 1.057 53 L CA -0.550 54.376 54.840 0.143 0.000 0.811 53 L CB 0.904 43.079 42.059 0.193 0.000 1.184 53 L HN 0.839 nan 8.230 nan 0.000 0.429 54 T N -2.268 112.331 114.554 0.076 0.000 3.081 54 T HA 0.009 4.363 4.350 0.006 0.000 0.250 54 T C 0.427 175.179 174.700 0.087 0.000 1.100 54 T CA 0.241 62.386 62.100 0.076 0.000 1.038 54 T CB -0.253 68.646 68.868 0.051 0.000 0.962 54 T HN 0.605 nan 8.240 nan 0.000 0.516 55 H N 0.772 119.836 119.070 -0.010 0.000 2.974 55 H HA 0.476 5.036 4.556 0.006 0.000 0.285 55 H C -1.043 174.247 175.328 -0.062 0.000 1.227 55 H CA -0.511 55.505 56.048 -0.053 0.000 1.569 55 H CB 0.534 30.280 29.762 -0.027 0.000 1.648 55 H HN 0.049 nan 8.280 nan 0.000 0.521 56 E N 2.390 122.502 120.200 -0.148 0.000 2.445 56 E HA 0.387 4.740 4.350 0.006 0.000 0.273 56 E C -0.821 175.471 176.600 -0.515 0.000 0.961 56 E CA -0.903 55.423 56.400 -0.124 0.000 0.807 56 E CB 2.070 31.784 29.700 0.022 0.000 1.362 56 E HN 0.599 nan 8.360 nan 0.000 0.453 57 H N 0.362 119.397 119.070 -0.058 0.000 2.894 57 H HA 0.291 4.851 4.556 0.007 0.000 0.367 57 H C 0.937 176.229 175.328 -0.060 0.000 1.144 57 H CA -0.594 55.390 56.048 -0.106 0.000 1.180 57 H CB 1.778 31.419 29.762 -0.202 0.000 1.758 57 H HN 0.250 nan 8.280 nan 0.000 0.541 58 I N 0.446 121.099 120.570 0.137 0.000 2.233 58 I HA -0.104 4.070 4.170 0.006 0.000 0.243 58 I C 1.226 177.435 176.117 0.154 0.000 1.093 58 I CA 1.173 62.621 61.300 0.247 0.000 1.380 58 I CB -0.163 37.943 38.000 0.176 0.000 1.067 58 I HN 0.359 nan 8.210 nan 0.000 0.413 59 C N 1.077 120.393 119.300 0.027 0.000 2.642 59 C HA 0.753 5.216 4.460 0.006 0.000 0.344 59 C C -0.188 174.721 174.990 -0.134 0.000 1.110 59 C CA -0.847 58.133 59.018 -0.062 0.000 1.298 59 C CB 0.532 28.181 27.740 -0.152 0.000 1.827 59 C HN 0.421 nan 8.230 nan 0.000 0.467 60 A N 4.784 127.473 122.820 -0.218 0.000 2.260 60 A HA 0.752 5.075 4.320 0.006 0.000 0.312 60 A C 0.195 177.735 177.584 -0.073 0.000 1.321 60 A CA 0.194 52.025 52.037 -0.344 0.000 0.928 60 A CB 0.892 19.456 19.000 -0.727 0.000 1.158 60 A HN 1.149 nan 8.150 nan 0.000 0.542 61 S N 1.345 116.970 115.700 -0.126 0.000 4.205 61 S HA 0.836 5.309 4.470 0.006 0.000 0.268 61 S C -0.299 174.204 174.600 -0.162 0.000 1.082 61 S CA -0.013 58.147 58.200 -0.066 0.000 1.431 61 S CB 1.078 64.350 63.200 0.119 0.000 1.370 61 S HN 0.880 nan 8.310 nan 0.000 0.740 62 S N 0.401 116.034 115.700 -0.111 0.000 2.556 62 S HA 0.737 5.210 4.470 0.006 0.000 0.271 62 S C -0.881 173.679 174.600 -0.066 0.000 1.135 62 S CA -0.216 57.924 58.200 -0.100 0.000 0.858 62 S CB 1.459 64.598 63.200 -0.102 0.000 1.114 62 S HN 1.088 nan 8.310 nan 0.000 0.468 63 A N 0.802 123.487 122.820 -0.226 0.000 2.573 63 A HA 0.438 4.761 4.320 0.006 0.000 0.250 63 A C 1.586 179.115 177.584 -0.092 0.000 1.049 63 A CA 0.971 52.782 52.037 -0.376 0.000 0.767 63 A CB -1.347 17.098 19.000 -0.925 0.000 0.965 63 A HN 2.141 nan 8.150 nan 0.000 0.514 64 G N 1.677 110.464 108.800 -0.021 0.000 2.267 64 G HA2 -0.381 3.583 3.960 0.006 0.000 0.257 64 G HA3 -0.381 3.583 3.960 0.006 0.000 0.257 64 G C 0.899 175.884 174.900 0.141 0.000 0.998 64 G CA 1.011 46.151 45.100 0.067 0.000 0.620 64 G HN 1.272 nan 8.290 nan 0.000 0.529 65 F N 0.937 120.909 119.950 0.036 0.000 2.102 65 F HA 0.171 4.680 4.527 -0.030 0.000 0.298 65 F C 2.477 178.392 175.800 0.193 0.000 1.105 65 F CA 2.279 60.342 58.000 0.104 0.000 1.239 65 F CB -0.233 38.798 39.000 0.052 0.000 0.991 65 F HN 0.238 nan 8.300 nan 0.000 0.474 66 L N 1.008 122.439 121.223 0.347 0.000 2.079 66 L HA -0.181 4.162 4.340 0.006 0.000 0.210 66 L C 2.357 179.306 176.870 0.132 0.000 1.081 66 L CA 1.746 56.748 54.840 0.269 0.000 0.752 66 L CB -0.717 41.396 42.059 0.090 0.000 0.896 66 L HN 0.034 nan 8.230 nan 0.000 0.433 67 R N -0.349 120.204 120.500 0.089 0.000 2.115 67 R HA 0.064 4.407 4.340 0.006 0.000 0.226 67 R C 2.102 178.429 176.300 0.045 0.000 1.100 67 R CA 1.126 57.263 56.100 0.062 0.000 0.980 67 R CB -0.790 29.543 30.300 0.054 0.000 0.875 67 R HN 0.521 nan 8.270 nan 0.000 0.445 68 A N -0.423 122.406 122.820 0.015 0.000 1.970 68 A HA -0.071 4.252 4.320 0.006 0.000 0.216 68 A C 0.653 178.239 177.584 0.004 0.000 1.170 68 A CA 0.490 52.516 52.037 -0.018 0.000 0.645 68 A CB -0.016 18.957 19.000 -0.044 0.000 0.816 68 A HN 0.432 nan 8.150 nan 0.000 0.447 69 W N 0.766 121.885 121.300 -0.302 0.000 1.485 69 W HA 0.367 5.018 4.660 -0.015 0.000 0.305 69 W C -2.678 173.789 176.519 -0.087 0.000 0.879 69 W CA -2.088 55.074 57.345 -0.305 0.000 1.822 69 W CB 0.970 30.014 29.460 -0.693 0.000 1.990 69 W HN 0.143 nan 8.180 nan 0.000 0.441 70 P HA -0.145 nan 4.420 nan 0.000 0.223 70 P C 0.813 178.311 177.300 0.331 0.000 1.151 70 P CA 1.517 64.815 63.100 0.330 0.000 0.787 70 P CB 0.508 32.329 31.700 0.201 0.000 0.788 71 E N -0.692 119.686 120.200 0.295 0.000 2.268 71 E HA -0.123 4.231 4.350 0.006 0.000 0.195 71 E C 1.559 178.204 176.600 0.075 0.000 0.995 71 E CA 0.564 57.097 56.400 0.221 0.000 0.836 71 E CB -1.219 28.639 29.700 0.265 0.000 0.763 71 E HN 0.248 nan 8.360 nan 0.000 0.491 72 F N -0.283 119.479 119.950 -0.313 0.000 2.307 72 F HA -0.131 4.413 4.527 0.029 0.000 0.301 72 F C 0.720 176.192 175.800 -0.547 0.000 1.076 72 F CA 1.025 58.603 58.000 -0.702 0.000 1.383 72 F CB 0.122 38.357 39.000 -1.275 0.000 1.055 72 F HN -0.040 nan 8.300 nan 0.000 0.526 73 F N -0.245 119.706 119.950 0.002 0.000 2.684 73 F HA 0.400 4.922 4.527 -0.009 0.000 0.298 73 F C 1.558 177.343 175.800 -0.024 0.000 1.120 73 F CA 0.332 58.331 58.000 -0.001 0.000 1.332 73 F CB 0.215 39.285 39.000 0.117 0.000 0.986 73 F HN 0.111 nan 8.300 nan 0.000 0.524 74 G N 0.787 109.630 108.800 0.071 0.000 4.655 74 G HA2 -0.288 3.675 3.960 0.006 0.000 0.220 74 G HA3 -0.288 3.675 3.960 0.006 0.000 0.220 74 G C 0.301 175.264 174.900 0.103 0.000 1.403 74 G CA 0.247 45.387 45.100 0.066 0.000 0.931 74 G HN 0.858 nan 8.290 nan 0.000 0.654 75 S N -1.308 114.472 115.700 0.133 0.000 2.587 75 S HA 0.693 5.166 4.470 0.006 0.000 0.269 75 S C 0.381 175.055 174.600 0.123 0.000 1.154 75 S CA 0.594 58.869 58.200 0.126 0.000 0.824 75 S CB 1.775 65.022 63.200 0.079 0.000 1.118 75 S HN 0.868 nan 8.310 nan 0.000 0.462 76 R N 1.053 121.613 120.500 0.099 0.000 2.103 76 R HA -0.125 4.218 4.340 0.006 0.000 0.242 76 R C 2.105 178.417 176.300 0.020 0.000 1.142 76 R CA 1.983 58.110 56.100 0.044 0.000 0.960 76 R CB -0.465 29.857 30.300 0.036 0.000 0.858 76 R HN 0.775 nan 8.270 nan 0.000 0.439 77 K N -0.320 120.096 120.400 0.027 0.000 2.103 77 K HA -0.149 4.174 4.320 0.006 0.000 0.207 77 K C 1.876 178.481 176.600 0.008 0.000 1.048 77 K CA 1.519 57.813 56.287 0.012 0.000 0.930 77 K CB -0.137 32.372 32.500 0.015 0.000 0.716 77 K HN 0.285 nan 8.250 nan 0.000 0.444 78 A N 0.989 123.825 122.820 0.027 0.000 1.930 78 A HA -0.124 4.200 4.320 0.006 0.000 0.217 78 A C 2.001 179.598 177.584 0.023 0.000 1.175 78 A CA 1.172 53.227 52.037 0.029 0.000 0.627 78 A CB -0.502 18.529 19.000 0.051 0.000 0.815 78 A HN 0.382 nan 8.150 nan 0.000 0.443 79 L N -0.222 121.017 121.223 0.027 0.000 2.027 79 L HA -0.018 4.325 4.340 0.006 0.000 0.206 79 L C 2.621 179.462 176.870 -0.049 0.000 1.074 79 L CA 2.238 57.079 54.840 0.002 0.000 0.745 79 L CB -0.760 41.258 42.059 -0.069 0.000 0.898 79 L HN 0.312 nan 8.230 nan 0.000 0.433 80 A N -0.744 122.044 122.820 -0.055 0.000 1.877 80 A HA -0.226 4.097 4.320 0.006 0.000 0.216 80 A C 2.180 179.700 177.584 -0.107 0.000 1.186 80 A CA 1.810 53.800 52.037 -0.078 0.000 0.620 80 A CB -0.708 18.262 19.000 -0.051 0.000 0.822 80 A HN 0.602 nan 8.150 nan 0.000 0.443 81 E N -0.468 119.687 120.200 -0.075 0.000 2.058 81 E HA -0.227 4.127 4.350 0.006 0.000 0.194 81 E C 2.132 178.663 176.600 -0.116 0.000 0.997 81 E CA 1.463 57.816 56.400 -0.077 0.000 0.801 81 E CB -0.141 29.535 29.700 -0.040 0.000 0.746 81 E HN 0.625 nan 8.360 nan 0.000 0.450 82 K N 0.599 120.935 120.400 -0.106 0.000 2.032 82 K HA -0.188 4.136 4.320 0.006 0.000 0.209 82 K C 2.150 178.482 176.600 -0.447 0.000 1.048 82 K CA 1.268 57.471 56.287 -0.139 0.000 0.927 82 K CB -0.139 32.356 32.500 -0.009 0.000 0.712 82 K HN 0.095 nan 8.250 nan 0.000 0.441 83 A N 0.654 123.107 122.820 -0.612 0.000 1.908 83 A HA -0.122 4.202 4.320 0.006 0.000 0.218 83 A C 2.243 179.357 177.584 -0.784 0.000 1.181 83 A CA 1.728 53.027 52.037 -1.231 0.000 0.627 83 A CB -0.603 18.080 19.000 -0.528 0.000 0.818 83 A HN 0.194 nan 8.150 nan 0.000 0.445 84 V N -0.085 119.597 119.914 -0.387 0.000 2.358 84 V HA -0.241 3.883 4.120 0.006 0.000 0.246 84 V C 2.609 178.588 176.094 -0.192 0.000 1.047 84 V CA 2.032 64.197 62.300 -0.225 0.000 1.035 84 V CB -0.820 30.921 31.823 -0.138 0.000 0.658 84 V HN 0.509 nan 8.190 nan 0.000 0.452 85 R N 0.223 120.609 120.500 -0.190 0.000 2.097 85 R HA -0.172 4.171 4.340 0.006 0.000 0.236 85 R C 2.504 178.748 176.300 -0.093 0.000 1.135 85 R CA 1.850 57.881 56.100 -0.115 0.000 0.934 85 R CB -1.119 29.134 30.300 -0.077 0.000 0.846 85 R HN 0.582 nan 8.270 nan 0.000 0.431 86 G N 1.172 109.883 108.800 -0.149 0.000 2.446 86 G HA2 -0.240 3.723 3.960 0.006 0.000 0.217 86 G HA3 -0.240 3.723 3.960 0.006 0.000 0.217 86 G C 1.512 176.471 174.900 0.098 0.000 1.168 86 G CA 0.634 45.785 45.100 0.084 0.000 0.771 86 G HN 0.141 nan 8.290 nan 0.000 0.551 87 L N -0.295 120.911 121.223 -0.027 0.000 2.046 87 L HA -0.047 4.297 4.340 0.006 0.000 0.208 87 L C 3.172 180.041 176.870 -0.002 0.000 1.077 87 L CA 1.008 55.868 54.840 0.034 0.000 0.747 87 L CB -0.357 41.697 42.059 -0.008 0.000 0.896 87 L HN 0.146 nan 8.230 nan 0.000 0.432 88 R N -0.129 120.348 120.500 -0.038 0.000 2.091 88 R HA -0.152 4.192 4.340 0.006 0.000 0.238 88 R C 2.444 178.729 176.300 -0.025 0.000 1.136 88 R CA 1.339 57.418 56.100 -0.036 0.000 0.959 88 R CB -0.289 29.984 30.300 -0.045 0.000 0.856 88 R HN 0.359 nan 8.270 nan 0.000 0.437 89 R N 0.113 120.607 120.500 -0.011 0.000 2.092 89 R HA -0.018 4.325 4.340 0.006 0.000 0.231 89 R C 2.332 178.619 176.300 -0.021 0.000 1.119 89 R CA 1.181 57.275 56.100 -0.011 0.000 0.970 89 R CB -0.259 30.046 30.300 0.007 0.000 0.864 89 R HN 0.195 nan 8.270 nan 0.000 0.440 90 A N 1.179 124.001 122.820 0.004 0.000 1.933 90 A HA -0.187 4.136 4.320 0.006 0.000 0.218 90 A C 2.113 179.658 177.584 -0.065 0.000 1.175 90 A CA 1.302 53.327 52.037 -0.020 0.000 0.628 90 A CB -0.446 18.582 19.000 0.046 0.000 0.814 90 A HN 0.223 nan 8.150 nan 0.000 0.444 91 R N -0.329 120.145 120.500 -0.043 0.000 2.081 91 R HA -0.107 4.236 4.340 0.006 0.000 0.235 91 R C 2.256 178.512 176.300 -0.075 0.000 1.131 91 R CA 1.441 57.506 56.100 -0.059 0.000 0.960 91 R CB -0.406 29.865 30.300 -0.047 0.000 0.856 91 R HN 0.431 nan 8.270 nan 0.000 0.436 92 A N 0.544 123.325 122.820 -0.065 0.000 1.933 92 A HA -0.076 4.247 4.320 0.006 0.000 0.218 92 A C 2.178 179.708 177.584 -0.090 0.000 1.175 92 A CA 1.638 53.636 52.037 -0.065 0.000 0.628 92 A CB -0.565 18.405 19.000 -0.051 0.000 0.814 92 A HN 0.518 nan 8.150 nan 0.000 0.444 93 A N -2.149 120.600 122.820 -0.118 0.000 2.238 93 A HA 0.421 4.744 4.320 0.006 0.000 0.208 93 A C 1.633 179.061 177.584 -0.260 0.000 1.177 93 A CA 1.241 53.178 52.037 -0.166 0.000 0.804 93 A CB -0.682 18.214 19.000 -0.173 0.000 0.823 93 A HN 1.844 nan 8.150 nan 0.000 0.482 94 G N -1.951 106.703 108.800 -0.244 0.000 2.168 94 G HA2 -0.135 3.828 3.960 0.006 0.000 0.197 94 G HA3 -0.135 3.828 3.960 0.006 0.000 0.197 94 G C 0.018 174.687 174.900 -0.385 0.000 0.997 94 G CA -0.088 44.837 45.100 -0.291 0.000 0.658 94 G HN 0.639 nan 8.290 nan 0.000 0.513 95 V N 2.022 121.750 119.914 -0.310 0.000 2.488 95 V HA 0.410 4.534 4.120 0.006 0.000 0.277 95 V C 1.472 177.582 176.094 0.027 0.000 1.046 95 V CA -0.246 61.982 62.300 -0.120 0.000 0.986 95 V CB 1.366 33.168 31.823 -0.036 0.000 0.989 95 V HN 0.314 nan 8.190 nan 0.000 0.475 96 R N 2.220 122.808 120.500 0.147 0.000 2.225 96 R HA 0.234 4.577 4.340 0.006 0.000 0.194 96 R C 0.245 176.630 176.300 0.142 0.000 0.957 96 R CA 0.375 56.541 56.100 0.110 0.000 1.042 96 R CB 0.512 30.905 30.300 0.155 0.000 1.004 96 R HN 0.651 nan 8.270 nan 0.000 0.509 97 T N 1.810 116.482 114.554 0.197 0.000 2.933 97 T HA 0.578 4.932 4.350 0.006 0.000 0.305 97 T C -0.401 174.399 174.700 0.166 0.000 1.092 97 T CA -0.644 61.574 62.100 0.197 0.000 1.008 97 T CB 2.314 71.298 68.868 0.193 0.000 1.102 97 T HN 0.156 nan 8.240 nan 0.000 0.469 98 I N -0.836 119.815 120.570 0.135 0.000 2.740 98 I HA 0.884 5.057 4.170 0.006 0.000 0.303 98 I C -1.078 175.080 176.117 0.068 0.000 1.044 98 I CA -1.290 60.076 61.300 0.111 0.000 1.064 98 I CB 1.942 40.011 38.000 0.115 0.000 1.249 98 I HN 0.289 nan 8.210 nan 0.000 0.433 99 V N 3.678 123.614 119.914 0.036 0.000 2.333 99 V HA 0.228 4.351 4.120 0.006 0.000 0.274 99 V C -0.290 175.749 176.094 -0.091 0.000 1.028 99 V CA -0.245 62.048 62.300 -0.012 0.000 0.851 99 V CB 0.828 32.653 31.823 0.004 0.000 1.000 99 V HN 0.743 nan 8.190 nan 0.000 0.456 100 D N 4.411 124.756 120.400 -0.091 0.000 2.344 100 D HA 0.088 4.731 4.640 0.006 0.000 0.253 100 D C 0.719 176.885 176.300 -0.223 0.000 1.255 100 D CA -0.135 53.767 54.000 -0.164 0.000 0.894 100 D CB 1.751 42.510 40.800 -0.068 0.000 1.067 100 D HN 0.474 nan 8.370 nan 0.000 0.492 101 V N 1.684 121.341 119.914 -0.429 0.000 3.189 101 V HA 0.281 4.404 4.120 0.006 0.000 0.366 101 V C 0.302 176.274 176.094 -0.203 0.000 1.313 101 V CA -0.621 61.467 62.300 -0.354 0.000 1.302 101 V CB -0.585 30.935 31.823 -0.505 0.000 1.260 101 V HN 0.269 nan 8.190 nan 0.000 0.484 102 S N 2.731 118.378 115.700 -0.088 0.000 2.474 102 S HA 0.439 4.913 4.470 0.006 0.000 0.276 102 S C 0.858 175.439 174.600 -0.031 0.000 1.227 102 S CA 0.165 58.359 58.200 -0.009 0.000 1.050 102 S CB 0.848 64.060 63.200 0.020 0.000 0.939 102 S HN 0.893 nan 8.310 nan 0.000 0.490 103 T N 0.894 115.435 114.554 -0.023 0.000 2.788 103 T HA 0.329 4.683 4.350 0.006 0.000 0.280 103 T C 1.058 175.851 174.700 0.155 0.000 0.984 103 T CA -0.727 61.428 62.100 0.092 0.000 0.972 103 T CB 0.095 69.063 68.868 0.167 0.000 1.039 103 T HN 0.385 nan 8.240 nan 0.000 0.530 104 F N 2.181 122.226 119.950 0.157 0.000 2.053 104 F HA -0.319 4.258 4.527 0.083 0.000 0.295 104 F C 2.138 178.018 175.800 0.135 0.000 1.102 104 F CA 2.782 60.898 58.000 0.195 0.000 1.225 104 F CB -0.539 38.659 39.000 0.331 0.000 0.961 104 F HN 0.801 nan 8.300 nan 0.000 0.495 105 D N -0.115 120.353 120.400 0.113 0.000 2.363 105 D HA -0.122 4.521 4.640 0.006 0.000 0.220 105 D C 1.794 178.071 176.300 -0.038 0.000 0.994 105 D CA 0.866 54.869 54.000 0.005 0.000 0.890 105 D CB -0.818 40.152 40.800 0.285 0.000 0.906 105 D HN 0.512 nan 8.370 nan 0.000 0.530 106 I N 0.289 120.767 120.570 -0.152 0.000 3.812 106 I HA 0.150 4.323 4.170 0.006 0.000 0.320 106 I C 1.425 177.401 176.117 -0.235 0.000 1.276 106 I CA 0.315 61.389 61.300 -0.378 0.000 1.164 106 I CB -0.084 37.582 38.000 -0.558 0.000 1.009 106 I HN 0.148 nan 8.210 nan 0.000 0.431 107 G N 2.074 110.761 108.800 -0.188 0.000 2.153 107 G HA2 -0.336 3.627 3.960 0.006 0.000 0.252 107 G HA3 -0.336 3.627 3.960 0.006 0.000 0.252 107 G C 0.588 175.442 174.900 -0.077 0.000 0.994 107 G CA -0.029 44.992 45.100 -0.131 0.000 0.698 107 G HN 0.488 nan 8.290 nan 0.000 0.521 108 R N 0.568 121.030 120.500 -0.063 0.000 2.474 108 R HA 0.056 4.400 4.340 0.006 0.000 0.290 108 R C -0.939 175.369 176.300 0.013 0.000 0.918 108 R CA 1.092 57.185 56.100 -0.011 0.000 1.130 108 R CB 0.146 30.464 30.300 0.029 0.000 0.881 108 R HN 0.169 nan 8.270 nan 0.000 0.416 109 D N 5.016 125.421 120.400 0.009 0.000 2.408 109 D HA 0.041 4.684 4.640 0.006 0.000 0.261 109 D C 0.585 176.898 176.300 0.023 0.000 1.190 109 D CA -0.350 53.662 54.000 0.020 0.000 0.910 109 D CB 1.483 42.285 40.800 0.002 0.000 1.097 109 D HN 0.342 nan 8.370 nan 0.000 0.522 110 V N 3.419 123.356 119.914 0.038 0.000 2.759 110 V HA -0.183 3.940 4.120 0.006 0.000 0.256 110 V C 2.160 178.270 176.094 0.027 0.000 1.080 110 V CA 2.570 64.889 62.300 0.032 0.000 1.101 110 V CB -0.234 31.613 31.823 0.040 0.000 0.698 110 V HN 0.637 nan 8.190 nan 0.000 0.477 111 S N -0.061 115.657 115.700 0.029 0.000 2.368 111 S HA -0.213 4.260 4.470 0.006 0.000 0.225 111 S C 1.969 176.576 174.600 0.013 0.000 1.030 111 S CA 1.768 59.981 58.200 0.023 0.000 0.999 111 S CB -0.653 62.562 63.200 0.026 0.000 0.844 111 S HN 0.501 nan 8.310 nan 0.000 0.459 112 L N 1.052 122.279 121.223 0.007 0.000 2.017 112 L HA 0.051 4.394 4.340 0.006 0.000 0.208 112 L C 2.177 179.047 176.870 -0.000 0.000 1.073 112 L CA 1.520 56.357 54.840 -0.005 0.000 0.745 112 L CB -0.945 41.102 42.059 -0.020 0.000 0.894 112 L HN 0.253 nan 8.230 nan 0.000 0.432 113 L N 0.150 121.379 121.223 0.010 0.000 1.990 113 L HA -0.215 4.129 4.340 0.006 0.000 0.213 113 L C 2.749 179.629 176.870 0.017 0.000 1.072 113 L CA 2.244 57.095 54.840 0.018 0.000 0.755 113 L CB -1.804 40.269 42.059 0.022 0.000 0.889 113 L HN 0.376 nan 8.230 nan 0.000 0.432 114 A N -0.922 121.908 122.820 0.017 0.000 1.902 114 A HA -0.274 4.050 4.320 0.006 0.000 0.217 114 A C 2.353 179.943 177.584 0.010 0.000 1.181 114 A CA 1.808 53.855 52.037 0.018 0.000 0.623 114 A CB -0.663 18.348 19.000 0.019 0.000 0.818 114 A HN 0.532 nan 8.150 nan 0.000 0.443 115 E N 0.133 120.335 120.200 0.004 0.000 2.038 115 E HA -0.187 4.166 4.350 0.006 0.000 0.195 115 E C 1.917 178.508 176.600 -0.015 0.000 1.000 115 E CA 2.364 58.761 56.400 -0.005 0.000 0.803 115 E CB -0.256 29.439 29.700 -0.008 0.000 0.750 115 E HN 0.561 nan 8.360 nan 0.000 0.448 116 V N -1.224 118.678 119.914 -0.019 0.000 2.719 116 V HA -0.075 4.048 4.120 0.006 0.000 0.252 116 V C 2.303 178.382 176.094 -0.025 0.000 1.065 116 V CA 1.647 63.925 62.300 -0.037 0.000 1.086 116 V CB -0.268 31.520 31.823 -0.058 0.000 0.700 116 V HN 0.255 nan 8.190 nan 0.000 0.467 117 S N 0.889 116.587 115.700 -0.003 0.000 2.356 117 S HA -0.196 4.277 4.470 0.006 0.000 0.223 117 S C 2.247 176.842 174.600 -0.009 0.000 1.032 117 S CA 1.824 60.027 58.200 0.004 0.000 1.005 117 S CB -0.379 62.839 63.200 0.030 0.000 0.867 117 S HN 0.689 nan 8.310 nan 0.000 0.449 118 R N 0.692 121.190 120.500 -0.004 0.000 2.073 118 R HA -0.012 4.331 4.340 0.006 0.000 0.234 118 R C 2.658 178.946 176.300 -0.021 0.000 1.134 118 R CA 1.396 57.491 56.100 -0.008 0.000 0.952 118 R CB -0.651 29.648 30.300 -0.001 0.000 0.850 118 R HN 0.519 nan 8.270 nan 0.000 0.433 119 A N 0.958 123.763 122.820 -0.026 0.000 1.930 119 A HA 0.005 4.328 4.320 0.006 0.000 0.217 119 A C 2.176 179.735 177.584 -0.042 0.000 1.175 119 A CA 1.528 53.545 52.037 -0.033 0.000 0.627 119 A CB -0.277 18.700 19.000 -0.038 0.000 0.815 119 A HN 0.385 nan 8.150 nan 0.000 0.443 120 A N -1.542 121.250 122.820 -0.047 0.000 2.195 120 A HA 0.314 4.638 4.320 0.006 0.000 0.210 120 A C 0.753 178.304 177.584 -0.055 0.000 1.165 120 A CA 1.008 53.013 52.037 -0.053 0.000 0.806 120 A CB -0.190 18.776 19.000 -0.057 0.000 0.847 120 A HN 0.503 nan 8.150 nan 0.000 0.482 121 D N -0.918 119.447 120.400 -0.059 0.000 2.697 121 D HA -0.124 4.519 4.640 0.006 0.000 0.238 121 D C -0.790 175.426 176.300 -0.140 0.000 1.152 121 D CA 0.903 54.849 54.000 -0.089 0.000 0.666 121 D CB -1.484 39.269 40.800 -0.078 0.000 1.037 121 D HN 0.206 nan 8.370 nan 0.000 0.423 122 V N 2.518 122.361 119.914 -0.118 0.000 2.709 122 V HA 0.327 4.451 4.120 0.006 0.000 0.308 122 V C 0.306 176.355 176.094 -0.075 0.000 1.062 122 V CA -0.996 61.230 62.300 -0.123 0.000 0.901 122 V CB 2.019 33.827 31.823 -0.025 0.000 1.003 122 V HN 0.233 nan 8.190 nan 0.000 0.425 123 H N 4.634 123.723 119.070 0.031 0.000 2.848 123 H HA 0.459 5.018 4.556 0.005 0.000 0.341 123 H C -0.414 174.932 175.328 0.030 0.000 1.060 123 H CA 0.332 56.396 56.048 0.026 0.000 1.444 123 H CB 0.958 30.736 29.762 0.026 0.000 1.446 123 H HN 0.431 nan 8.280 nan 0.000 0.583 124 I N 3.212 123.870 120.570 0.147 0.000 2.466 124 I HA 0.138 4.311 4.170 0.006 0.000 0.289 124 I C -0.219 175.927 176.117 0.049 0.000 1.026 124 I CA -0.882 60.469 61.300 0.085 0.000 1.078 124 I CB 2.172 40.209 38.000 0.062 0.000 1.249 124 I HN 0.130 nan 8.210 nan 0.000 0.429 125 V N 5.328 125.257 119.914 0.025 0.000 2.407 125 V HA 0.597 4.721 4.120 0.006 0.000 0.278 125 V C 0.552 176.629 176.094 -0.027 0.000 1.037 125 V CA -0.398 61.896 62.300 -0.010 0.000 0.900 125 V CB 1.406 33.216 31.823 -0.022 0.000 0.983 125 V HN 0.846 nan 8.190 nan 0.000 0.459 126 A N 4.183 126.983 122.820 -0.034 0.000 2.282 126 A HA 0.937 5.260 4.320 0.006 0.000 0.319 126 A C 0.097 177.642 177.584 -0.065 0.000 1.121 126 A CA -0.201 51.812 52.037 -0.040 0.000 0.836 126 A CB 1.206 20.193 19.000 -0.021 0.000 1.146 126 A HN 1.244 nan 8.150 nan 0.000 0.494 127 A N 0.271 123.051 122.820 -0.067 0.000 2.355 127 A HA 0.785 5.108 4.320 0.006 0.000 0.324 127 A C 0.136 177.667 177.584 -0.088 0.000 1.117 127 A CA -0.025 51.957 52.037 -0.092 0.000 0.785 127 A CB 1.336 20.276 19.000 -0.101 0.000 1.254 127 A HN 1.102 nan 8.150 nan 0.000 0.453 128 T N -0.467 113.994 114.554 -0.155 0.000 2.819 128 T HA 0.802 5.156 4.350 0.006 0.000 0.271 128 T C 0.451 174.955 174.700 -0.327 0.000 0.986 128 T CA 0.879 62.853 62.100 -0.210 0.000 0.989 128 T CB 0.949 69.643 68.868 -0.290 0.000 1.396 128 T HN 2.660 nan 8.240 nan 0.000 0.597 129 G N -0.320 108.092 108.800 -0.646 0.000 2.483 129 G HA2 0.096 4.059 3.960 0.006 0.000 0.521 129 G HA3 0.096 4.059 3.960 0.006 0.000 0.521 129 G C -1.811 173.114 174.900 0.041 0.000 1.278 129 G CA -0.401 44.250 45.100 -0.748 0.000 0.965 129 G HN 0.856 nan 8.290 nan 0.000 0.504 130 L N -1.098 120.253 121.223 0.213 0.000 2.431 130 L HA 0.678 5.022 4.340 0.006 0.000 0.266 130 L C 0.049 177.154 176.870 0.392 0.000 0.978 130 L CA -0.737 54.351 54.840 0.414 0.000 0.822 130 L CB 2.259 44.645 42.059 0.545 0.000 1.310 130 L HN 0.864 nan 8.230 nan 0.000 0.409 131 W N 2.615 124.003 121.300 0.147 0.000 2.240 131 W HA 0.365 5.004 4.660 -0.035 0.000 0.576 131 W C 0.620 177.192 176.519 0.087 0.000 1.811 131 W CA -0.306 57.070 57.345 0.052 0.000 1.962 131 W CB 0.509 29.903 29.460 -0.110 0.000 2.620 131 W HN 0.350 nan 8.180 nan 0.000 0.753 132 F N 1.082 120.765 119.950 -0.446 0.000 2.660 132 F HA 0.311 4.852 4.527 0.022 0.000 0.297 132 F C 0.085 175.706 175.800 -0.297 0.000 1.132 132 F CA -0.593 57.141 58.000 -0.444 0.000 1.372 132 F CB -0.583 38.022 39.000 -0.658 0.000 1.003 132 F HN 0.075 nan 8.300 nan 0.000 0.524 133 D N 2.216 122.564 120.400 -0.087 0.000 2.957 133 D HA 0.242 4.885 4.640 0.006 0.000 0.352 133 D C -2.773 173.621 176.300 0.157 0.000 1.352 133 D CA -2.091 51.947 54.000 0.063 0.000 0.831 133 D CB 0.519 41.374 40.800 0.092 0.000 1.147 133 D HN 0.064 nan 8.370 nan 0.000 0.467 134 P HA 0.215 nan 4.420 nan 0.000 0.271 134 P C -2.515 174.832 177.300 0.079 0.000 1.220 134 P CA -0.999 62.217 63.100 0.193 0.000 0.768 134 P CB 0.893 32.709 31.700 0.194 0.000 0.848 135 P HA 0.161 nan 4.420 nan 0.000 0.275 135 P C 1.325 178.608 177.300 -0.029 0.000 1.266 135 P CA -0.448 62.690 63.100 0.063 0.000 0.793 135 P CB 1.117 32.898 31.700 0.135 0.000 1.074 136 L N 0.060 121.261 121.223 -0.037 0.000 2.043 136 L HA -0.217 4.127 4.340 0.006 0.000 0.212 136 L C 2.526 179.340 176.870 -0.094 0.000 1.075 136 L CA 1.965 56.759 54.840 -0.077 0.000 0.752 136 L CB -0.868 41.164 42.059 -0.045 0.000 0.891 136 L HN 0.387 nan 8.230 nan 0.000 0.432 137 S N -1.170 114.496 115.700 -0.057 0.000 2.447 137 S HA -0.065 4.409 4.470 0.006 0.000 0.233 137 S C 1.870 176.396 174.600 -0.125 0.000 1.006 137 S CA 0.887 59.041 58.200 -0.076 0.000 0.957 137 S CB 0.016 63.182 63.200 -0.055 0.000 0.773 137 S HN 0.283 nan 8.310 nan 0.000 0.507 138 M N 0.939 120.462 119.600 -0.128 0.000 2.299 138 M HA 0.159 4.643 4.480 0.006 0.000 0.264 138 M C 2.050 178.183 176.300 -0.279 0.000 1.095 138 M CA 1.027 56.252 55.300 -0.125 0.000 1.165 138 M CB -1.038 31.555 32.600 -0.011 0.000 1.349 138 M HN 0.194 nan 8.290 nan 0.000 0.446 139 R N 0.455 120.614 120.500 -0.569 0.000 2.139 139 R HA -0.075 4.269 4.340 0.006 0.000 0.243 139 R C 1.773 177.725 176.300 -0.580 0.000 1.145 139 R CA 1.051 56.488 56.100 -1.106 0.000 0.976 139 R CB -0.452 29.495 30.300 -0.587 0.000 0.866 139 R HN 0.362 nan 8.270 nan 0.000 0.449 140 L N 0.746 121.822 121.223 -0.244 0.000 2.627 140 L HA 0.078 4.422 4.340 0.006 0.000 0.232 140 L C 0.463 177.335 176.870 0.004 0.000 1.150 140 L CA 0.016 54.804 54.840 -0.086 0.000 0.917 140 L CB -0.067 41.950 42.059 -0.070 0.000 1.104 140 L HN -0.019 nan 8.230 nan 0.000 0.445 141 R N 0.476 121.022 120.500 0.077 0.000 2.536 141 R HA 0.342 4.686 4.340 0.006 0.000 0.279 141 R C 0.316 176.706 176.300 0.150 0.000 1.001 141 R CA -0.191 55.970 56.100 0.101 0.000 1.027 141 R CB 1.687 32.036 30.300 0.080 0.000 1.096 141 R HN 0.057 nan 8.270 nan 0.000 0.502 142 S N -0.326 115.414 115.700 0.067 0.000 2.632 142 S HA 0.046 4.520 4.470 0.006 0.000 0.267 142 S C 1.369 175.977 174.600 0.012 0.000 1.276 142 S CA -0.704 57.523 58.200 0.045 0.000 0.998 142 S CB 1.337 64.550 63.200 0.022 0.000 0.953 142 S HN 0.407 nan 8.310 nan 0.000 0.547 143 V N 1.541 121.451 119.914 -0.007 0.000 2.278 143 V HA -0.246 3.877 4.120 0.006 0.000 0.251 143 V C 2.360 178.424 176.094 -0.049 0.000 1.062 143 V CA 2.792 65.068 62.300 -0.040 0.000 1.038 143 V CB -1.155 30.654 31.823 -0.022 0.000 0.646 143 V HN 0.990 nan 8.190 nan 0.000 0.447 144 E N -0.032 120.153 120.200 -0.024 0.000 2.051 144 E HA -0.230 4.124 4.350 0.006 0.000 0.192 144 E C 2.171 178.751 176.600 -0.034 0.000 0.991 144 E CA 1.926 58.313 56.400 -0.022 0.000 0.799 144 E CB -0.267 29.430 29.700 -0.005 0.000 0.748 144 E HN 0.752 nan 8.360 nan 0.000 0.449 145 E N 0.223 120.406 120.200 -0.029 0.000 2.051 145 E HA -0.177 4.177 4.350 0.006 0.000 0.192 145 E C 2.124 178.684 176.600 -0.067 0.000 0.991 145 E CA 0.942 57.325 56.400 -0.028 0.000 0.799 145 E CB -0.158 29.531 29.700 -0.018 0.000 0.748 145 E HN 0.206 nan 8.360 nan 0.000 0.449 146 L N 0.685 121.827 121.223 -0.134 0.000 2.079 146 L HA -0.200 4.144 4.340 0.006 0.000 0.210 146 L C 2.549 179.080 176.870 -0.566 0.000 1.081 146 L CA 1.238 55.868 54.840 -0.351 0.000 0.752 146 L CB -0.682 41.142 42.059 -0.391 0.000 0.896 146 L HN 0.210 nan 8.230 nan 0.000 0.433 147 T N -1.240 113.134 114.554 -0.300 0.000 2.746 147 T HA -0.197 4.157 4.350 0.006 0.000 0.267 147 T C 1.922 176.572 174.700 -0.084 0.000 1.039 147 T CA 1.054 63.050 62.100 -0.174 0.000 1.142 147 T CB -0.140 68.697 68.868 -0.052 0.000 0.866 147 T HN 0.290 nan 8.240 nan 0.000 0.444 148 Q N 0.147 119.925 119.800 -0.038 0.000 2.124 148 Q HA -0.015 4.329 4.340 0.006 0.000 0.202 148 Q C 2.064 178.113 176.000 0.082 0.000 0.977 148 Q CA 1.034 56.858 55.803 0.036 0.000 0.850 148 Q CB -0.657 28.112 28.738 0.052 0.000 0.901 148 Q HN 0.551 nan 8.270 nan 0.000 0.429 149 F N 0.975 120.868 119.950 -0.095 0.000 2.075 149 F HA -0.207 4.331 4.527 0.018 0.000 0.297 149 F C 1.786 177.675 175.800 0.148 0.000 1.113 149 F CA 1.037 59.022 58.000 -0.026 0.000 1.218 149 F CB -0.432 38.501 39.000 -0.113 0.000 0.984 149 F HN -0.073 nan 8.300 nan 0.000 0.472 150 F N 0.570 120.383 119.950 -0.228 0.000 2.134 150 F HA -0.149 4.374 4.527 -0.006 0.000 0.299 150 F C 2.402 178.058 175.800 -0.240 0.000 1.097 150 F CA 0.870 58.686 58.000 -0.306 0.000 1.264 150 F CB -1.670 37.264 39.000 -0.110 0.000 1.001 150 F HN 0.019 nan 8.300 nan 0.000 0.479 151 L N -0.464 120.787 121.223 0.046 0.000 2.046 151 L HA -0.210 4.134 4.340 0.006 0.000 0.208 151 L C 2.739 179.545 176.870 -0.106 0.000 1.077 151 L CA 1.309 56.122 54.840 -0.045 0.000 0.747 151 L CB -0.636 41.411 42.059 -0.021 0.000 0.896 151 L HN 0.063 nan 8.230 nan 0.000 0.432 152 R N 0.646 121.145 120.500 -0.002 0.000 2.112 152 R HA -0.225 4.118 4.340 0.006 0.000 0.242 152 R C 2.093 178.378 176.300 -0.025 0.000 1.137 152 R CA 2.105 58.268 56.100 0.105 0.000 0.944 152 R CB -0.226 30.157 30.300 0.137 0.000 0.857 152 R HN 0.441 nan 8.270 nan 0.000 0.435 153 E N -0.140 119.972 120.200 -0.147 0.000 2.150 153 E HA -0.172 4.182 4.350 0.006 0.000 0.193 153 E C 2.086 178.610 176.600 -0.125 0.000 0.985 153 E CA 1.261 57.572 56.400 -0.148 0.000 0.814 153 E CB -0.043 29.494 29.700 -0.272 0.000 0.752 153 E HN 0.487 nan 8.360 nan 0.000 0.466 154 I N 0.689 121.168 120.570 -0.152 0.000 2.400 154 I HA -0.219 3.955 4.170 0.006 0.000 0.248 154 I C 2.272 178.272 176.117 -0.196 0.000 1.109 154 I CA 1.027 62.233 61.300 -0.157 0.000 1.425 154 I CB 0.031 37.941 38.000 -0.150 0.000 1.094 154 I HN 0.010 nan 8.210 nan 0.000 0.425 155 Q N -1.002 118.604 119.800 -0.322 0.000 2.349 155 Q HA 0.014 4.358 4.340 0.006 0.000 0.209 155 Q C 1.362 177.080 176.000 -0.471 0.000 0.920 155 Q CA 0.961 56.458 55.803 -0.510 0.000 0.901 155 Q CB 0.300 28.523 28.738 -0.858 0.000 1.021 155 Q HN 0.449 nan 8.270 nan 0.000 0.519 156 Y N -0.564 119.724 120.300 -0.020 0.000 2.607 156 Y HA 0.450 5.001 4.550 0.003 0.000 0.276 156 Y C 0.959 176.854 175.900 -0.007 0.000 1.117 156 Y CA 0.375 58.469 58.100 -0.009 0.000 1.273 156 Y CB 1.061 39.520 38.460 -0.002 0.000 1.282 156 Y HN 0.058 nan 8.280 nan 0.000 0.514 157 G N 0.115 108.980 108.800 0.107 0.000 2.317 157 G HA2 0.109 4.072 3.960 0.006 0.000 0.445 157 G HA3 0.109 4.072 3.960 0.006 0.000 0.445 157 G C -1.463 173.474 174.900 0.062 0.000 1.486 157 G CA -1.163 43.974 45.100 0.062 0.000 0.991 157 G HN 0.005 nan 8.290 nan 0.000 0.660 158 I N 1.894 122.493 120.570 0.048 0.000 2.441 158 I HA 0.351 4.525 4.170 0.006 0.000 0.287 158 I C 1.203 177.378 176.117 0.097 0.000 1.049 158 I CA 0.276 61.618 61.300 0.069 0.000 1.381 158 I CB 0.989 39.026 38.000 0.062 0.000 1.409 158 I HN 0.980 nan 8.210 nan 0.000 0.523 159 E N 3.358 123.638 120.200 0.133 0.000 3.304 159 E HA -0.334 4.019 4.350 0.006 0.000 0.365 159 E C 0.116 176.774 176.600 0.096 0.000 1.512 159 E CA 1.957 58.435 56.400 0.129 0.000 1.642 159 E CB -0.483 29.294 29.700 0.127 0.000 1.738 159 E HN 0.941 nan 8.360 nan 0.000 0.483 160 D N -0.004 120.443 120.400 0.079 0.000 2.501 160 D HA 0.053 4.697 4.640 0.006 0.000 0.226 160 D C 1.009 177.340 176.300 0.053 0.000 1.198 160 D CA 0.921 54.958 54.000 0.061 0.000 0.830 160 D CB -0.099 40.732 40.800 0.051 0.000 1.014 160 D HN 0.409 nan 8.370 nan 0.000 0.496 161 T N -4.213 110.375 114.554 0.056 0.000 3.051 161 T HA 0.284 4.638 4.350 0.006 0.000 0.255 161 T C 1.880 176.605 174.700 0.041 0.000 1.085 161 T CA 0.728 62.855 62.100 0.045 0.000 1.109 161 T CB -0.188 68.707 68.868 0.045 0.000 0.921 161 T HN 0.323 nan 8.240 nan 0.000 0.488 162 G N 1.529 110.357 108.800 0.048 0.000 2.184 162 G HA2 -0.228 3.736 3.960 0.006 0.000 0.264 162 G HA3 -0.228 3.736 3.960 0.006 0.000 0.264 162 G C 0.077 174.997 174.900 0.032 0.000 0.975 162 G CA 0.216 45.343 45.100 0.045 0.000 0.642 162 G HN 0.671 nan 8.290 nan 0.000 0.536 163 I N 1.364 121.952 120.570 0.029 0.000 2.379 163 I HA 0.299 4.472 4.170 0.006 0.000 0.290 163 I C 0.975 177.094 176.117 0.003 0.000 1.063 163 I CA -0.375 60.934 61.300 0.016 0.000 1.351 163 I CB 0.648 38.659 38.000 0.019 0.000 1.410 163 I HN 0.044 nan 8.210 nan 0.000 0.505 164 R N 4.964 125.455 120.500 -0.015 0.000 2.312 164 R HA 0.602 4.946 4.340 0.006 0.000 0.311 164 R C -0.010 176.257 176.300 -0.055 0.000 1.004 164 R CA -0.565 55.511 56.100 -0.040 0.000 0.902 164 R CB 1.446 31.713 30.300 -0.055 0.000 1.073 164 R HN 0.728 nan 8.270 nan 0.000 0.457 165 A N 1.442 124.218 122.820 -0.074 0.000 2.466 165 A HA 0.339 4.662 4.320 0.006 0.000 0.238 165 A C 1.025 178.547 177.584 -0.104 0.000 1.074 165 A CA 0.232 52.216 52.037 -0.089 0.000 0.774 165 A CB 0.303 19.235 19.000 -0.114 0.000 1.015 165 A HN 0.923 nan 8.150 nan 0.000 0.498 166 G N -0.354 108.381 108.800 -0.108 0.000 3.441 166 G HA2 0.468 4.432 3.960 0.006 0.000 0.263 166 G HA3 0.468 4.432 3.960 0.006 0.000 0.263 166 G C -0.093 174.712 174.900 -0.159 0.000 1.014 166 G CA 0.484 45.510 45.100 -0.123 0.000 0.833 166 G HN 0.791 nan 8.290 nan 0.000 0.514 167 I N -0.457 120.017 120.570 -0.160 0.000 2.897 167 I HA 0.506 4.679 4.170 0.006 0.000 0.299 167 I C -1.598 174.412 176.117 -0.179 0.000 1.527 167 I CA -1.028 60.162 61.300 -0.184 0.000 0.979 167 I CB 2.185 40.102 38.000 -0.137 0.000 1.360 167 I HN -0.089 nan 8.210 nan 0.000 0.495 171 A N 0.583 123.573 122.820 0.284 0.000 2.577 171 A HA 0.993 5.316 4.320 0.006 0.000 0.297 171 A C -0.463 177.238 177.584 0.196 0.000 1.060 171 A CA 0.041 52.261 52.037 0.304 0.000 0.697 171 A CB 1.580 20.769 19.000 0.314 0.000 1.281 171 A HN 2.548 nan 8.150 nan 0.000 0.402 172 T N -1.293 113.373 114.554 0.187 0.000 2.930 172 T HA 0.813 5.166 4.350 0.006 0.000 0.290 172 T C -0.206 174.541 174.700 0.078 0.000 1.052 172 T CA -0.050 62.101 62.100 0.085 0.000 1.017 172 T CB 1.726 70.616 68.868 0.037 0.000 1.137 172 T HN 1.672 nan 8.240 nan 0.000 0.511 173 T N -1.202 113.313 114.554 -0.064 0.000 3.317 173 T HA 0.671 5.024 4.350 0.006 0.000 0.361 173 T C 0.737 175.382 174.700 -0.091 0.000 1.499 173 T CA 0.027 62.060 62.100 -0.111 0.000 1.529 173 T CB -0.201 68.439 68.868 -0.379 0.000 0.997 173 T HN 1.987 nan 8.240 nan 0.000 0.624 174 G N 2.142 110.912 108.800 -0.050 0.000 2.587 174 G HA2 -0.126 3.837 3.960 0.006 0.000 0.212 174 G HA3 -0.126 3.837 3.960 0.006 0.000 0.212 174 G C -0.605 174.268 174.900 -0.044 0.000 1.327 174 G CA -0.971 44.097 45.100 -0.054 0.000 0.898 174 G HN 0.731 nan 8.290 nan 0.000 0.551 175 K N 1.061 121.434 120.400 -0.044 0.000 2.511 175 K HA 0.399 4.722 4.320 0.006 0.000 0.280 175 K C 1.166 177.747 176.600 -0.032 0.000 1.008 175 K CA 0.600 56.864 56.287 -0.038 0.000 1.050 175 K CB 0.260 32.740 32.500 -0.033 0.000 0.889 175 K HN 1.417 nan 8.250 nan 0.000 0.484 176 A N 3.779 126.580 122.820 -0.031 0.000 2.567 176 A HA 0.010 4.333 4.320 0.006 0.000 0.240 176 A C 0.771 178.353 177.584 -0.004 0.000 1.053 176 A CA 0.397 52.422 52.037 -0.021 0.000 0.755 176 A CB -0.277 18.698 19.000 -0.041 0.000 0.978 176 A HN 0.795 nan 8.150 nan 0.000 0.507 177 T N 1.132 115.698 114.554 0.020 0.000 2.766 177 T HA 0.323 4.676 4.350 0.006 0.000 0.295 177 T C -1.677 173.056 174.700 0.055 0.000 1.024 177 T CA -0.850 61.276 62.100 0.045 0.000 1.018 177 T CB 0.299 69.215 68.868 0.081 0.000 1.002 177 T HN 0.352 nan 8.240 nan 0.000 0.532 178 P HA -0.062 nan 4.420 nan 0.000 0.216 178 P C 1.236 178.597 177.300 0.102 0.000 1.153 178 P CA 0.758 63.901 63.100 0.070 0.000 0.858 178 P CB -0.149 31.597 31.700 0.078 0.000 0.789 179 F N 0.495 120.459 119.950 0.024 0.000 2.134 179 F HA -0.179 4.355 4.527 0.012 0.000 0.299 179 F C 2.156 177.991 175.800 0.058 0.000 1.097 179 F CA 1.611 59.635 58.000 0.039 0.000 1.264 179 F CB -0.910 38.117 39.000 0.045 0.000 1.001 179 F HN -0.098 nan 8.300 nan 0.000 0.479 180 Q N 0.008 119.799 119.800 -0.017 0.000 2.124 180 Q HA -0.209 4.135 4.340 0.006 0.000 0.202 180 Q C 2.108 178.041 176.000 -0.112 0.000 0.977 180 Q CA 1.899 57.658 55.803 -0.073 0.000 0.850 180 Q CB -0.243 28.515 28.738 0.033 0.000 0.901 180 Q HN 0.557 nan 8.270 nan 0.000 0.429 181 E N 0.429 120.579 120.200 -0.084 0.000 2.077 181 E HA -0.188 4.165 4.350 0.006 0.000 0.193 181 E C 2.024 178.564 176.600 -0.100 0.000 0.989 181 E CA 0.933 57.282 56.400 -0.085 0.000 0.800 181 E CB -0.129 29.540 29.700 -0.052 0.000 0.746 181 E HN 0.363 nan 8.360 nan 0.000 0.452 182 L N 0.612 121.745 121.223 -0.150 0.000 2.042 182 L HA -0.185 4.159 4.340 0.006 0.000 0.210 182 L C 2.531 179.293 176.870 -0.181 0.000 1.076 182 L CA 0.789 55.529 54.840 -0.168 0.000 0.749 182 L CB -0.669 41.272 42.059 -0.197 0.000 0.893 182 L HN 0.051 nan 8.230 nan 0.000 0.432 183 V N -0.030 119.708 119.914 -0.293 0.000 2.295 183 V HA -0.283 3.840 4.120 0.006 0.000 0.246 183 V C 2.477 178.661 176.094 0.149 0.000 1.049 183 V CA 1.594 63.849 62.300 -0.075 0.000 1.024 183 V CB -0.397 31.366 31.823 -0.101 0.000 0.648 183 V HN 0.234 nan 8.190 nan 0.000 0.447 184 L N -0.239 121.033 121.223 0.081 0.000 2.042 184 L HA -0.183 4.160 4.340 0.006 0.000 0.210 184 L C 2.413 179.429 176.870 0.244 0.000 1.076 184 L CA 1.925 56.871 54.840 0.177 0.000 0.749 184 L CB -0.773 41.207 42.059 -0.131 0.000 0.893 184 L HN 0.273 nan 8.230 nan 0.000 0.432 185 K N -0.969 119.496 120.400 0.109 0.000 2.057 185 K HA -0.116 4.207 4.320 0.006 0.000 0.207 185 K C 2.136 178.818 176.600 0.135 0.000 1.049 185 K CA 1.317 57.673 56.287 0.114 0.000 0.931 185 K CB -0.347 32.178 32.500 0.042 0.000 0.714 185 K HN 0.334 nan 8.250 nan 0.000 0.440 186 A N 1.475 124.369 122.820 0.123 0.000 1.930 186 A HA -0.042 4.281 4.320 0.006 0.000 0.217 186 A C 2.366 180.137 177.584 0.312 0.000 1.175 186 A CA 1.587 53.697 52.037 0.121 0.000 0.627 186 A CB -0.576 18.383 19.000 -0.068 0.000 0.815 186 A HN 0.312 nan 8.150 nan 0.000 0.443 187 A N 0.080 123.161 122.820 0.434 0.000 1.902 187 A HA 0.141 4.464 4.320 0.006 0.000 0.217 187 A C 2.509 180.202 177.584 0.182 0.000 1.181 187 A CA 2.103 54.343 52.037 0.338 0.000 0.623 187 A CB -1.052 18.103 19.000 0.260 0.000 0.818 187 A HN 1.047 nan 8.150 nan 0.000 0.443 188 A N -0.125 122.827 122.820 0.220 0.000 1.908 188 A HA -0.196 4.128 4.320 0.006 0.000 0.218 188 A C 2.246 179.882 177.584 0.087 0.000 1.181 188 A CA 1.635 53.757 52.037 0.141 0.000 0.627 188 A CB -0.482 18.675 19.000 0.263 0.000 0.818 188 A HN 0.573 nan 8.150 nan 0.000 0.445 189 R N -0.627 119.935 120.500 0.103 0.000 2.092 189 R HA -0.042 4.301 4.340 0.006 0.000 0.231 189 R C 2.451 178.783 176.300 0.053 0.000 1.119 189 R CA 1.161 57.300 56.100 0.066 0.000 0.970 189 R CB -0.430 29.904 30.300 0.058 0.000 0.864 189 R HN 0.514 nan 8.270 nan 0.000 0.440 190 A N 0.293 123.167 122.820 0.090 0.000 1.930 190 A HA -0.142 4.182 4.320 0.006 0.000 0.217 190 A C 2.189 179.773 177.584 -0.001 0.000 1.175 190 A CA 1.606 53.683 52.037 0.066 0.000 0.627 190 A CB -0.506 18.590 19.000 0.158 0.000 0.815 190 A HN 0.277 nan 8.150 nan 0.000 0.443 191 S N -0.389 115.300 115.700 -0.018 0.000 2.356 191 S HA -0.104 4.370 4.470 0.006 0.000 0.223 191 S C 1.938 176.498 174.600 -0.067 0.000 1.032 191 S CA 1.439 59.594 58.200 -0.076 0.000 1.005 191 S CB -0.490 62.641 63.200 -0.114 0.000 0.867 191 S HN 0.486 nan 8.310 nan 0.000 0.449 192 L N 0.944 122.144 121.223 -0.038 0.000 2.079 192 L HA -0.106 4.237 4.340 0.006 0.000 0.210 192 L C 2.818 179.669 176.870 -0.032 0.000 1.081 192 L CA 1.348 56.169 54.840 -0.031 0.000 0.752 192 L CB -0.547 41.507 42.059 -0.008 0.000 0.896 192 L HN 0.419 nan 8.230 nan 0.000 0.433 193 A N -0.787 122.017 122.820 -0.027 0.000 2.016 193 A HA -0.130 4.193 4.320 0.006 0.000 0.217 193 A C 2.278 179.831 177.584 -0.052 0.000 1.162 193 A CA 1.853 53.871 52.037 -0.032 0.000 0.662 193 A CB -0.483 18.503 19.000 -0.023 0.000 0.812 193 A HN 0.506 nan 8.150 nan 0.000 0.450 194 T N -6.541 107.973 114.554 -0.067 0.000 2.955 194 T HA 0.429 4.783 4.350 0.006 0.000 0.251 194 T C 1.456 176.098 174.700 -0.097 0.000 1.002 194 T CA 1.123 63.170 62.100 -0.088 0.000 0.970 194 T CB 0.409 69.214 68.868 -0.105 0.000 1.091 194 T HN 1.635 nan 8.240 nan 0.000 0.495 195 G N 0.973 109.713 108.800 -0.100 0.000 2.176 195 G HA2 -0.224 3.739 3.960 0.006 0.000 0.253 195 G HA3 -0.224 3.739 3.960 0.006 0.000 0.253 195 G C 0.104 174.909 174.900 -0.159 0.000 0.979 195 G CA 0.024 45.055 45.100 -0.115 0.000 0.641 195 G HN 0.721 nan 8.290 nan 0.000 0.530 196 V N 3.678 123.491 119.914 -0.168 0.000 2.614 196 V HA 0.445 4.568 4.120 0.006 0.000 0.291 196 V C -0.924 175.004 176.094 -0.277 0.000 1.049 196 V CA -0.954 61.216 62.300 -0.216 0.000 1.038 196 V CB 1.495 33.209 31.823 -0.182 0.000 0.980 196 V HN 0.258 nan 8.190 nan 0.000 0.481 197 P HA 0.247 nan 4.420 nan 0.000 0.274 197 P C -0.977 176.106 177.300 -0.362 0.000 1.256 197 P CA -0.153 62.615 63.100 -0.552 0.000 0.795 197 P CB 1.012 31.904 31.700 -1.346 0.000 1.038 198 V N 0.159 119.924 119.914 -0.249 0.000 2.581 198 V HA 0.577 4.701 4.120 0.006 0.000 0.303 198 V C 0.432 176.569 176.094 0.072 0.000 1.041 198 V CA -0.204 62.008 62.300 -0.146 0.000 0.907 198 V CB 1.630 33.255 31.823 -0.330 0.000 0.994 198 V HN 0.666 nan 8.190 nan 0.000 0.442 199 T N 2.304 116.922 114.554 0.106 0.000 2.912 199 T HA 0.652 5.005 4.350 0.006 0.000 0.299 199 T C -0.499 174.297 174.700 0.160 0.000 1.052 199 T CA -0.214 61.998 62.100 0.186 0.000 0.996 199 T CB 1.569 70.571 68.868 0.223 0.000 1.070 199 T HN 1.048 nan 8.240 nan 0.000 0.465 200 T N 1.244 115.891 114.554 0.156 0.000 2.885 200 T HA 0.545 4.898 4.350 0.006 0.000 0.285 200 T C -0.505 174.255 174.700 0.101 0.000 1.019 200 T CA -0.709 61.503 62.100 0.186 0.000 1.010 200 T CB 1.116 70.119 68.868 0.225 0.000 1.022 200 T HN 0.753 nan 8.240 nan 0.000 0.466 201 H N 1.620 120.761 119.070 0.117 0.000 2.548 201 H HA 0.562 5.126 4.556 0.014 0.000 0.331 201 H C 0.267 175.667 175.328 0.120 0.000 1.093 201 H CA -0.030 56.073 56.048 0.091 0.000 1.367 201 H CB 0.821 30.860 29.762 0.461 0.000 1.455 201 H HN 0.998 nan 8.280 nan 0.000 0.519 202 T N 1.823 116.284 114.554 -0.154 0.000 2.916 202 T HA 0.632 4.986 4.350 0.006 0.000 0.292 202 T C -0.316 174.341 174.700 -0.073 0.000 1.055 202 T CA -0.839 61.261 62.100 0.001 0.000 1.009 202 T CB 1.516 70.393 68.868 0.015 0.000 1.118 202 T HN 0.752 nan 8.240 nan 0.000 0.497 203 A N 1.255 124.092 122.820 0.028 0.000 2.666 203 A HA 0.663 4.986 4.320 0.006 0.000 0.312 203 A C 1.618 179.173 177.584 -0.049 0.000 1.471 203 A CA -0.192 51.841 52.037 -0.008 0.000 1.134 203 A CB -0.893 18.099 19.000 -0.014 0.000 1.129 203 A HN 1.309 nan 8.150 nan 0.000 0.539 204 A N 2.236 125.031 122.820 -0.041 0.000 1.972 204 A HA -0.096 4.228 4.320 0.006 0.000 0.219 204 A C 2.407 179.867 177.584 -0.207 0.000 1.169 204 A CA 2.032 54.026 52.037 -0.072 0.000 0.635 204 A CB -0.714 18.304 19.000 0.029 0.000 0.810 204 A HN 1.502 nan 8.150 nan 0.000 0.446 205 S N -0.509 115.114 115.700 -0.128 0.000 2.469 205 S HA -0.191 4.282 4.470 0.006 0.000 0.238 205 S C 1.398 175.894 174.600 -0.172 0.000 0.998 205 S CA 1.399 59.520 58.200 -0.133 0.000 0.957 205 S CB -0.378 62.779 63.200 -0.072 0.000 0.764 205 S HN 0.729 nan 8.310 nan 0.000 0.514 206 Q N 0.213 119.905 119.800 -0.180 0.000 2.198 206 Q HA 0.343 4.686 4.340 0.006 0.000 0.209 206 Q C -0.389 175.467 176.000 -0.240 0.000 0.848 206 Q CA -0.401 55.300 55.803 -0.169 0.000 0.974 206 Q CB 0.230 28.905 28.738 -0.105 0.000 1.115 206 Q HN 0.489 nan 8.270 nan 0.000 0.494 207 R N 0.785 121.013 120.500 -0.453 0.000 3.516 207 R HA -0.218 4.125 4.340 0.006 0.000 0.271 207 R C -0.232 175.976 176.300 -0.154 0.000 1.098 207 R CA 0.533 56.216 56.100 -0.695 0.000 0.732 207 R CB -1.565 28.376 30.300 -0.598 0.000 1.152 207 R HN 0.307 nan 8.270 nan 0.000 0.455 208 D N -0.065 120.290 120.400 -0.075 0.000 2.220 208 D HA -0.168 4.475 4.640 0.006 0.000 0.198 208 D C 2.040 178.371 176.300 0.050 0.000 1.001 208 D CA 1.863 55.864 54.000 0.001 0.000 0.875 208 D CB -0.333 40.476 40.800 0.016 0.000 0.921 208 D HN 0.642 nan 8.370 nan 0.000 0.454 209 G N 0.304 109.211 108.800 0.178 0.000 2.450 209 G HA2 -0.282 3.681 3.960 0.006 0.000 0.220 209 G HA3 -0.282 3.681 3.960 0.006 0.000 0.220 209 G C 1.535 176.405 174.900 -0.050 0.000 1.130 209 G CA 0.665 45.801 45.100 0.061 0.000 0.760 209 G HN 0.309 nan 8.290 nan 0.000 0.557 210 E N -0.413 119.831 120.200 0.073 0.000 2.047 210 E HA -0.151 4.202 4.350 0.006 0.000 0.191 210 E C 2.446 179.015 176.600 -0.052 0.000 0.987 210 E CA 1.084 57.484 56.400 -0.000 0.000 0.799 210 E CB -0.152 29.590 29.700 0.071 0.000 0.752 210 E HN 0.575 nan 8.360 nan 0.000 0.449 211 Q N 0.660 120.430 119.800 -0.051 0.000 2.079 211 Q HA -0.238 4.106 4.340 0.006 0.000 0.200 211 Q C 2.121 178.023 176.000 -0.164 0.000 0.974 211 Q CA 1.387 57.139 55.803 -0.085 0.000 0.840 211 Q CB 0.104 28.798 28.738 -0.073 0.000 0.898 211 Q HN 0.315 nan 8.270 nan 0.000 0.430 212 Q N -0.056 119.626 119.800 -0.196 0.000 2.077 212 Q HA -0.209 4.135 4.340 0.006 0.000 0.206 212 Q C 2.141 177.876 176.000 -0.442 0.000 0.989 212 Q CA 1.599 57.164 55.803 -0.395 0.000 0.853 212 Q CB -0.305 28.300 28.738 -0.222 0.000 0.907 212 Q HN 0.487 nan 8.270 nan 0.000 0.418 213 A N 1.263 123.961 122.820 -0.202 0.000 1.883 213 A HA -0.184 4.140 4.320 0.006 0.000 0.217 213 A C 2.358 179.978 177.584 0.059 0.000 1.186 213 A CA 1.768 53.779 52.037 -0.044 0.000 0.624 213 A CB -0.965 17.823 19.000 -0.354 0.000 0.822 213 A HN 0.426 nan 8.150 nan 0.000 0.444 214 A N -0.172 122.631 122.820 -0.029 0.000 1.883 214 A HA -0.145 4.178 4.320 0.006 0.000 0.217 214 A C 2.143 179.718 177.584 -0.016 0.000 1.186 214 A CA 1.728 53.764 52.037 -0.001 0.000 0.624 214 A CB -0.645 18.340 19.000 -0.025 0.000 0.822 214 A HN 0.509 nan 8.150 nan 0.000 0.444 215 I N -1.761 118.734 120.570 -0.126 0.000 2.202 215 I HA -0.223 3.950 4.170 0.006 0.000 0.242 215 I C 2.224 178.322 176.117 -0.032 0.000 1.091 215 I CA 1.202 62.418 61.300 -0.141 0.000 1.368 215 I CB -0.352 37.487 38.000 -0.267 0.000 1.058 215 I HN 0.287 nan 8.210 nan 0.000 0.410 216 F N 1.170 121.165 119.950 0.074 0.000 2.134 216 F HA -0.192 4.336 4.527 0.003 0.000 0.299 216 F C 2.503 178.355 175.800 0.087 0.000 1.097 216 F CA 1.303 59.359 58.000 0.094 0.000 1.264 216 F CB -0.923 38.167 39.000 0.150 0.000 1.001 216 F HN 0.125 nan 8.300 nan 0.000 0.479 217 E N -0.368 119.998 120.200 0.277 0.000 2.274 217 E HA -0.134 4.219 4.350 0.006 0.000 0.194 217 E C 2.221 178.889 176.600 0.114 0.000 0.996 217 E CA 1.137 57.645 56.400 0.180 0.000 0.840 217 E CB -0.266 29.536 29.700 0.171 0.000 0.772 217 E HN 0.384 nan 8.360 nan 0.000 0.491 218 S N 0.771 116.527 115.700 0.095 0.000 2.474 218 S HA -0.084 4.389 4.470 0.006 0.000 0.235 218 S C 1.505 176.145 174.600 0.067 0.000 0.997 218 S CA 0.703 58.940 58.200 0.062 0.000 0.949 218 S CB 0.105 63.327 63.200 0.036 0.000 0.766 218 S HN 0.098 nan 8.310 nan 0.000 0.517 219 E N 0.551 120.809 120.200 0.097 0.000 2.476 219 E HA 0.247 4.600 4.350 0.006 0.000 0.196 219 E C 1.185 177.832 176.600 0.077 0.000 1.029 219 E CA 0.429 56.883 56.400 0.090 0.000 0.896 219 E CB 0.264 30.037 29.700 0.123 0.000 1.012 219 E HN 0.669 nan 8.360 nan 0.000 0.475 220 G N 2.024 110.870 108.800 0.076 0.000 2.160 220 G HA2 -0.290 3.673 3.960 0.006 0.000 0.251 220 G HA3 -0.290 3.673 3.960 0.006 0.000 0.251 220 G C 0.084 175.011 174.900 0.045 0.000 1.008 220 G CA 0.506 45.637 45.100 0.053 0.000 0.724 220 G HN 0.251 nan 8.290 nan 0.000 0.514 221 L N 1.533 122.799 121.223 0.071 0.000 2.380 221 L HA 0.709 5.052 4.340 0.006 0.000 0.273 221 L C 0.924 177.794 176.870 0.001 0.000 1.138 221 L CA 0.222 55.080 54.840 0.030 0.000 0.832 221 L CB 1.446 43.527 42.059 0.037 0.000 1.124 221 L HN 0.426 nan 8.230 nan 0.000 0.454 222 S N 5.434 121.102 115.700 -0.052 0.000 2.528 222 S HA 0.364 4.837 4.470 0.006 0.000 0.277 222 S C -1.671 172.823 174.600 -0.177 0.000 1.297 222 S CA -0.962 57.180 58.200 -0.096 0.000 1.052 222 S CB 0.875 64.023 63.200 -0.087 0.000 0.917 222 S HN 0.646 nan 8.310 nan 0.000 0.492 223 P HA -0.106 nan 4.420 nan 0.000 0.219 223 P C 1.394 178.416 177.300 -0.462 0.000 1.146 223 P CA 1.203 63.828 63.100 -0.793 0.000 0.808 223 P CB -0.071 30.926 31.700 -1.171 0.000 0.779 224 S N -1.634 113.922 115.700 -0.240 0.000 2.603 224 S HA -0.013 4.461 4.470 0.006 0.000 0.229 224 S C 1.681 176.283 174.600 0.002 0.000 0.972 224 S CA 0.424 58.570 58.200 -0.090 0.000 0.935 224 S CB -0.628 62.534 63.200 -0.064 0.000 0.769 224 S HN 0.004 nan 8.310 nan 0.000 0.536 225 R N 0.639 121.106 120.500 -0.055 0.000 2.317 225 R HA 0.370 4.713 4.340 0.006 0.000 0.208 225 R C -0.439 175.879 176.300 0.030 0.000 0.914 225 R CA 0.109 56.170 56.100 -0.065 0.000 1.060 225 R CB 0.182 30.395 30.300 -0.144 0.000 1.015 225 R HN 0.359 nan 8.270 nan 0.000 0.498 226 V N 0.423 120.418 119.914 0.134 0.000 2.588 226 V HA 0.238 4.361 4.120 0.006 0.000 0.304 226 V C -0.494 175.756 176.094 0.261 0.000 1.042 226 V CA -1.193 61.202 62.300 0.158 0.000 0.877 226 V CB 2.455 34.347 31.823 0.116 0.000 0.996 226 V HN 0.097 nan 8.190 nan 0.000 0.425 227 C N 7.062 126.486 119.300 0.207 0.000 2.281 227 C HA 0.594 5.058 4.460 0.006 0.000 0.323 227 C C -0.211 174.801 174.990 0.036 0.000 1.270 227 C CA -0.642 58.354 59.018 -0.036 0.000 1.559 227 C CB -0.358 27.195 27.740 -0.312 0.000 2.239 227 C HN 0.695 nan 8.230 nan 0.000 0.488 228 I N 6.684 127.259 120.570 0.008 0.000 2.308 228 I HA 0.316 4.490 4.170 0.006 0.000 0.293 228 I C 1.139 177.205 176.117 -0.084 0.000 1.078 228 I CA 0.511 61.802 61.300 -0.015 0.000 1.292 228 I CB 0.009 37.960 38.000 -0.082 0.000 1.423 228 I HN 0.890 nan 8.210 nan 0.000 0.493 229 G N 4.489 113.213 108.800 -0.126 0.000 2.511 229 G HA2 0.384 4.347 3.960 0.006 0.000 0.316 229 G HA3 0.384 4.347 3.960 0.006 0.000 0.316 229 G C 0.137 174.810 174.900 -0.379 0.000 1.210 229 G CA -0.285 44.642 45.100 -0.288 0.000 0.969 229 G HN 0.740 nan 8.290 nan 0.000 0.492 230 H N -1.151 117.675 119.070 -0.406 0.000 2.822 230 H HA -0.148 4.409 4.556 0.003 0.000 0.295 230 H C 1.821 177.010 175.328 -0.232 0.000 1.151 230 H CA 0.503 56.239 56.048 -0.519 0.000 1.151 230 H CB -1.801 27.608 29.762 -0.588 0.000 1.343 230 H HN 0.314 nan 8.280 nan 0.000 0.382 231 S N 0.015 115.681 115.700 -0.057 0.000 2.522 231 S HA -0.070 4.404 4.470 0.006 0.000 0.227 231 S C 1.666 176.295 174.600 0.047 0.000 0.986 231 S CA 0.712 58.926 58.200 0.024 0.000 0.929 231 S CB 0.152 63.339 63.200 -0.022 0.000 0.769 231 S HN 0.685 nan 8.310 nan 0.000 0.529 232 D N 0.746 121.161 120.400 0.025 0.000 2.349 232 D HA -0.050 4.593 4.640 0.006 0.000 0.224 232 D C 0.320 176.666 176.300 0.077 0.000 1.029 232 D CA 0.305 54.340 54.000 0.059 0.000 0.879 232 D CB -0.214 40.629 40.800 0.072 0.000 0.906 232 D HN 0.140 nan 8.370 nan 0.000 0.528 233 D N 0.366 120.810 120.400 0.074 0.000 2.310 233 D HA -0.050 4.593 4.640 0.006 0.000 0.212 233 D C 0.617 176.947 176.300 0.050 0.000 0.965 233 D CA 0.812 54.857 54.000 0.075 0.000 0.879 233 D CB 0.110 40.955 40.800 0.075 0.000 0.921 233 D HN 0.186 nan 8.370 nan 0.000 0.510 234 T N -0.589 113.999 114.554 0.057 0.000 2.925 234 T HA 0.138 4.491 4.350 0.006 0.000 0.285 234 T C 0.140 174.876 174.700 0.060 0.000 1.021 234 T CA -0.733 61.394 62.100 0.045 0.000 1.042 234 T CB 1.473 70.361 68.868 0.033 0.000 1.037 234 T HN -0.231 nan 8.240 nan 0.000 0.481 235 D N 1.478 121.904 120.400 0.043 0.000 2.349 235 D HA 0.043 4.686 4.640 0.006 0.000 0.214 235 D C -0.039 176.293 176.300 0.053 0.000 1.063 235 D CA 0.008 54.037 54.000 0.047 0.000 0.847 235 D CB 0.353 41.173 40.800 0.034 0.000 0.933 235 D HN 0.541 nan 8.370 nan 0.000 0.513 236 D N 1.855 122.292 120.400 0.062 0.000 2.482 236 D HA -0.067 4.576 4.640 0.006 0.000 0.244 236 D C 1.471 177.843 176.300 0.121 0.000 1.242 236 D CA -0.230 53.817 54.000 0.079 0.000 1.097 236 D CB 0.320 41.154 40.800 0.056 0.000 1.109 236 D HN 0.033 nan 8.370 nan 0.000 0.510 237 L N 3.364 124.634 121.223 0.079 0.000 2.127 237 L HA -0.210 4.134 4.340 0.006 0.000 0.211 237 L C 2.382 179.282 176.870 0.050 0.000 1.089 237 L CA 1.918 56.795 54.840 0.061 0.000 0.757 237 L CB -0.589 41.500 42.059 0.050 0.000 0.899 237 L HN 0.404 nan 8.230 nan 0.000 0.434 238 S N -1.704 114.036 115.700 0.067 0.000 2.368 238 S HA -0.286 4.188 4.470 0.006 0.000 0.224 238 S C 2.154 176.792 174.600 0.063 0.000 1.029 238 S CA 1.037 59.270 58.200 0.054 0.000 0.988 238 S CB -1.227 62.006 63.200 0.055 0.000 0.838 238 S HN 0.580 nan 8.310 nan 0.000 0.462 239 Y N 2.522 122.803 120.300 -0.031 0.000 2.151 239 Y HA -0.116 4.437 4.550 0.005 0.000 0.284 239 Y C 1.925 177.784 175.900 -0.067 0.000 1.166 239 Y CA 1.663 59.736 58.100 -0.046 0.000 1.163 239 Y CB -0.505 37.930 38.460 -0.042 0.000 0.974 239 Y HN 0.251 nan 8.280 nan 0.000 0.511 240 L N -0.431 120.659 121.223 -0.222 0.000 2.023 240 L HA -0.165 4.178 4.340 0.006 0.000 0.205 240 L C 2.690 179.363 176.870 -0.328 0.000 1.073 240 L CA 1.880 56.509 54.840 -0.352 0.000 0.745 240 L CB -1.145 40.822 42.059 -0.153 0.000 0.900 240 L HN 0.392 nan 8.230 nan 0.000 0.435 241 T N -2.380 112.030 114.554 -0.240 0.000 2.867 241 T HA -0.102 4.252 4.350 0.006 0.000 0.268 241 T C 1.920 176.405 174.700 -0.358 0.000 1.057 241 T CA 0.898 62.772 62.100 -0.378 0.000 1.136 241 T CB -0.348 68.445 68.868 -0.124 0.000 0.874 241 T HN 0.291 nan 8.240 nan 0.000 0.466 242 A N 1.526 124.230 122.820 -0.193 0.000 1.933 242 A HA 0.161 4.484 4.320 0.006 0.000 0.218 242 A C 2.415 179.918 177.584 -0.136 0.000 1.175 242 A CA 1.253 53.220 52.037 -0.117 0.000 0.628 242 A CB -0.846 18.122 19.000 -0.054 0.000 0.814 242 A HN 0.551 nan 8.150 nan 0.000 0.444 243 L N -1.067 120.018 121.223 -0.231 0.000 2.072 243 L HA -0.117 4.226 4.340 0.006 0.000 0.205 243 L C 3.068 179.906 176.870 -0.053 0.000 1.079 243 L CA 0.942 55.685 54.840 -0.162 0.000 0.752 243 L CB -0.462 41.385 42.059 -0.354 0.000 0.906 243 L HN 0.416 nan 8.230 nan 0.000 0.436 244 A N -0.007 122.653 122.820 -0.266 0.000 1.969 244 A HA -0.128 4.196 4.320 0.006 0.000 0.218 244 A C 2.494 179.946 177.584 -0.220 0.000 1.169 244 A CA 1.515 53.362 52.037 -0.316 0.000 0.635 244 A CB -0.604 17.991 19.000 -0.674 0.000 0.810 244 A HN 0.390 nan 8.150 nan 0.000 0.445 245 A N 0.024 122.695 122.820 -0.248 0.000 1.972 245 A HA -0.145 4.178 4.320 0.006 0.000 0.219 245 A C 2.124 179.753 177.584 0.075 0.000 1.169 245 A CA 1.439 53.517 52.037 0.068 0.000 0.635 245 A CB -0.382 18.665 19.000 0.078 0.000 0.810 245 A HN 0.559 nan 8.150 nan 0.000 0.446 246 R N -1.541 118.994 120.500 0.058 0.000 2.299 246 R HA 0.215 4.558 4.340 0.006 0.000 0.197 246 R C 1.270 177.551 176.300 -0.032 0.000 0.971 246 R CA 0.572 56.718 56.100 0.077 0.000 1.030 246 R CB -0.038 30.384 30.300 0.203 0.000 0.932 246 R HN 0.678 nan 8.270 nan 0.000 0.477 247 G N -0.573 108.203 108.800 -0.039 0.000 2.179 247 G HA2 -0.274 3.690 3.960 0.006 0.000 0.220 247 G HA3 -0.274 3.690 3.960 0.006 0.000 0.220 247 G C -0.282 174.489 174.900 -0.214 0.000 0.990 247 G CA -0.591 44.435 45.100 -0.124 0.000 0.646 247 G HN 0.214 nan 8.290 nan 0.000 0.517 248 Y N 0.186 120.459 120.300 -0.045 0.000 2.411 248 Y HA 0.531 5.084 4.550 0.005 0.000 0.333 248 Y C 1.238 177.085 175.900 -0.087 0.000 1.186 248 Y CA -0.443 57.625 58.100 -0.053 0.000 1.381 248 Y CB 0.541 38.961 38.460 -0.068 0.000 1.273 248 Y HN 0.132 nan 8.280 nan 0.000 0.546 249 L N 4.403 125.647 121.223 0.035 0.000 2.397 249 L HA 0.174 4.518 4.340 0.006 0.000 0.271 249 L C -0.391 176.424 176.870 -0.091 0.000 1.148 249 L CA 0.164 54.951 54.840 -0.088 0.000 0.825 249 L CB 0.188 42.083 42.059 -0.272 0.000 1.117 249 L HN 0.373 nan 8.230 nan 0.000 0.456 250 I N 2.372 122.867 120.570 -0.124 0.000 2.354 250 I HA 0.306 4.479 4.170 0.006 0.000 0.286 250 I C 0.663 176.700 176.117 -0.133 0.000 1.007 250 I CA -0.261 60.965 61.300 -0.124 0.000 1.167 250 I CB 0.995 38.921 38.000 -0.122 0.000 1.320 250 I HN 0.637 nan 8.210 nan 0.000 0.458 251 G N 7.421 116.136 108.800 -0.142 0.000 2.391 251 G HA2 0.500 4.463 3.960 0.006 0.000 0.305 251 G HA3 0.500 4.463 3.960 0.006 0.000 0.305 251 G C -0.109 174.720 174.900 -0.119 0.000 1.072 251 G CA -0.394 44.618 45.100 -0.147 0.000 1.016 251 G HN 0.561 nan 8.290 nan 0.000 0.418 252 L N 3.368 124.547 121.223 -0.074 0.000 2.397 252 L HA 0.250 4.593 4.340 0.006 0.000 0.263 252 L C 0.113 176.974 176.870 -0.015 0.000 1.136 252 L CA -0.550 54.273 54.840 -0.029 0.000 1.019 252 L CB 0.679 42.746 42.059 0.013 0.000 1.352 252 L HN 0.686 nan 8.230 nan 0.000 0.420 253 D N -2.657 117.694 120.400 -0.081 0.000 2.469 253 D HA -0.017 4.626 4.640 0.006 0.000 0.215 253 D C 0.978 177.270 176.300 -0.013 0.000 1.154 253 D CA 0.028 53.984 54.000 -0.073 0.000 0.832 253 D CB 0.089 40.751 40.800 -0.230 0.000 1.008 253 D HN 0.403 nan 8.370 nan 0.000 0.506 254 H N 0.296 119.307 119.070 -0.099 0.000 2.528 254 H HA 0.224 4.782 4.556 0.004 0.000 0.282 254 H C 1.230 176.571 175.328 0.021 0.000 1.097 254 H CA -0.463 55.449 56.048 -0.227 0.000 1.121 254 H CB 0.709 30.268 29.762 -0.338 0.000 1.590 254 H HN -0.017 nan 8.280 nan 0.000 0.553 255 I N 1.888 122.586 120.570 0.214 0.000 2.145 255 I HA -0.193 3.981 4.170 0.006 0.000 0.244 255 I C -0.679 175.545 176.117 0.178 0.000 1.075 255 I CA 1.290 62.741 61.300 0.250 0.000 1.332 255 I CB -2.140 36.052 38.000 0.320 0.000 1.033 255 I HN 0.285 nan 8.210 nan 0.000 0.410 256 P HA -0.068 nan 4.420 nan 0.000 0.249 256 P C 0.229 177.436 177.300 -0.154 0.000 1.229 256 P CA 0.634 63.393 63.100 -0.569 0.000 0.788 256 P CB -0.537 30.371 31.700 -1.321 0.000 1.072 257 H N 0.419 119.440 119.070 -0.082 0.000 3.004 257 H HA 0.375 4.933 4.556 0.004 0.000 0.267 257 H C -0.072 175.235 175.328 -0.035 0.000 1.165 257 H CA 0.056 56.063 56.048 -0.069 0.000 1.450 257 H CB 0.497 30.114 29.762 -0.241 0.000 1.488 257 H HN 0.033 nan 8.280 nan 0.000 0.478 258 S N 1.908 117.628 115.700 0.034 0.000 2.543 258 S HA 0.443 4.916 4.470 0.006 0.000 0.271 258 S C -0.006 174.612 174.600 0.029 0.000 1.148 258 S CA -0.347 57.882 58.200 0.047 0.000 0.914 258 S CB 1.259 64.508 63.200 0.081 0.000 1.096 258 S HN 0.681 nan 8.310 nan 0.000 0.471 259 A N 4.567 127.407 122.820 0.033 0.000 2.465 259 A HA 0.454 4.778 4.320 0.006 0.000 0.255 259 A C 0.487 178.090 177.584 0.032 0.000 1.274 259 A CA -0.285 51.770 52.037 0.030 0.000 0.920 259 A CB -0.393 18.625 19.000 0.031 0.000 1.033 259 A HN 0.800 nan 8.150 nan 0.000 0.516 260 I N 0.518 121.111 120.570 0.037 0.000 2.821 260 I HA 0.097 4.271 4.170 0.006 0.000 0.294 260 I C 1.590 177.728 176.117 0.036 0.000 1.210 260 I CA 1.741 63.063 61.300 0.036 0.000 1.430 260 I CB 0.262 38.286 38.000 0.040 0.000 1.356 260 I HN 0.520 nan 8.210 nan 0.000 0.563 261 G N 5.392 114.210 108.800 0.030 0.000 2.217 261 G HA2 -0.263 3.701 3.960 0.006 0.000 0.246 261 G HA3 -0.263 3.701 3.960 0.006 0.000 0.246 261 G C 0.395 175.310 174.900 0.025 0.000 0.990 261 G CA 0.039 45.156 45.100 0.029 0.000 0.627 261 G HN 0.554 nan 8.290 nan 0.000 0.522 262 L N -0.005 121.233 121.223 0.026 0.000 3.366 262 L HA 0.407 4.751 4.340 0.006 0.000 0.304 262 L C 1.407 178.291 176.870 0.023 0.000 1.292 262 L CA -0.202 54.653 54.840 0.024 0.000 1.012 262 L CB 0.797 42.872 42.059 0.027 0.000 1.414 262 L HN 0.061 nan 8.230 nan 0.000 0.603 263 E N 0.460 120.673 120.200 0.022 0.000 2.401 263 E HA -0.167 4.186 4.350 0.006 0.000 0.199 263 E C 1.019 177.630 176.600 0.018 0.000 1.023 263 E CA 0.911 57.323 56.400 0.020 0.000 0.859 263 E CB 0.121 29.832 29.700 0.018 0.000 0.780 263 E HN 0.368 nan 8.360 nan 0.000 0.523 264 D N -0.127 120.283 120.400 0.015 0.000 2.348 264 D HA -0.053 4.590 4.640 0.006 0.000 0.211 264 D C 0.259 176.565 176.300 0.011 0.000 0.998 264 D CA 0.275 54.282 54.000 0.012 0.000 0.873 264 D CB -0.061 40.744 40.800 0.009 0.000 0.925 264 D HN 0.015 nan 8.370 nan 0.000 0.524 265 N N 1.138 119.847 118.700 0.015 0.000 2.482 265 N HA 0.141 4.884 4.740 0.006 0.000 0.242 265 N C 0.762 176.287 175.510 0.026 0.000 1.100 265 N CA -0.125 52.934 53.050 0.016 0.000 0.946 265 N CB 1.055 39.554 38.487 0.020 0.000 1.227 265 N HN -0.130 nan 8.380 nan 0.000 0.508 266 A N 2.821 125.653 122.820 0.020 0.000 1.933 266 A HA -0.162 4.161 4.320 0.006 0.000 0.218 266 A C 2.183 179.800 177.584 0.055 0.000 1.175 266 A CA 1.911 53.966 52.037 0.029 0.000 0.628 266 A CB -0.688 18.322 19.000 0.017 0.000 0.814 266 A HN 0.744 nan 8.150 nan 0.000 0.444 267 S N 0.195 115.923 115.700 0.047 0.000 2.382 267 S HA 0.019 4.493 4.470 0.006 0.000 0.228 267 S C 2.052 176.784 174.600 0.219 0.000 1.027 267 S CA 1.386 59.646 58.200 0.099 0.000 0.991 267 S CB -0.603 62.567 63.200 -0.050 0.000 0.823 267 S HN 0.870 nan 8.310 nan 0.000 0.469 268 A N 1.506 124.406 122.820 0.133 0.000 1.897 268 A HA 0.107 4.430 4.320 0.006 0.000 0.215 268 A C 2.461 180.092 177.584 0.077 0.000 1.181 268 A CA 1.567 53.673 52.037 0.114 0.000 0.620 268 A CB -1.102 17.939 19.000 0.069 0.000 0.821 268 A HN 0.547 nan 8.150 nan 0.000 0.443 269 S N -0.026 115.713 115.700 0.064 0.000 2.368 269 S HA -0.011 4.462 4.470 0.006 0.000 0.224 269 S C 2.319 176.950 174.600 0.051 0.000 1.029 269 S CA 1.082 59.310 58.200 0.047 0.000 0.988 269 S CB -0.440 62.783 63.200 0.038 0.000 0.838 269 S HN 0.773 nan 8.310 nan 0.000 0.462 270 A N 1.268 124.133 122.820 0.075 0.000 1.908 270 A HA -0.097 4.227 4.320 0.006 0.000 0.218 270 A C 2.145 179.765 177.584 0.059 0.000 1.181 270 A CA 1.546 53.632 52.037 0.081 0.000 0.627 270 A CB -0.694 18.384 19.000 0.130 0.000 0.818 270 A HN 0.431 nan 8.150 nan 0.000 0.445 271 L N -0.842 120.412 121.223 0.051 0.000 2.044 271 L HA 0.033 4.377 4.340 0.006 0.000 0.205 271 L C 2.155 179.004 176.870 -0.036 0.000 1.075 271 L CA 1.699 56.496 54.840 -0.071 0.000 0.747 271 L CB -0.225 41.707 42.059 -0.212 0.000 0.903 271 L HN 0.370 nan 8.230 nan 0.000 0.435 272 L N -0.981 120.237 121.223 -0.007 0.000 2.416 272 L HA 0.365 4.708 4.340 0.006 0.000 0.216 272 L C 1.136 178.016 176.870 0.017 0.000 1.098 272 L CA 0.223 55.061 54.840 -0.004 0.000 0.840 272 L CB -0.709 41.343 42.059 -0.011 0.000 0.981 272 L HN 0.469 nan 8.230 nan 0.000 0.462 273 G N 1.232 110.045 108.800 0.022 0.000 2.829 273 G HA2 -0.269 3.695 3.960 0.006 0.000 0.628 273 G HA3 -0.269 3.695 3.960 0.006 0.000 0.628 273 G C 0.190 175.110 174.900 0.032 0.000 1.412 273 G CA -0.049 45.068 45.100 0.028 0.000 0.864 273 G HN 0.356 nan 8.290 nan 0.000 0.544 274 I N -2.606 117.982 120.570 0.030 0.000 4.082 274 I HA 0.435 4.608 4.170 0.006 0.000 0.337 274 I C 1.011 177.145 176.117 0.028 0.000 1.352 274 I CA -0.529 60.788 61.300 0.028 0.000 1.097 274 I CB 0.135 38.148 38.000 0.022 0.000 1.048 274 I HN 0.308 nan 8.210 nan 0.000 0.393 275 R N 2.659 123.180 120.500 0.033 0.000 2.491 275 R HA 0.257 4.601 4.340 0.006 0.000 0.283 275 R C 0.659 176.985 176.300 0.044 0.000 1.072 275 R CA 0.069 56.189 56.100 0.033 0.000 1.048 275 R CB 0.951 31.274 30.300 0.039 0.000 0.983 275 R HN 0.482 nan 8.270 nan 0.000 0.450 276 S N 3.268 118.978 115.700 0.016 0.000 2.614 276 S HA 0.038 4.511 4.470 0.006 0.000 0.265 276 S C 1.395 176.028 174.600 0.056 0.000 1.303 276 S CA -0.891 57.313 58.200 0.007 0.000 1.000 276 S CB 0.552 63.690 63.200 -0.104 0.000 0.935 276 S HN 0.915 nan 8.310 nan 0.000 0.551 277 W N 1.369 122.658 121.300 -0.018 0.000 2.374 277 W HA -0.165 4.499 4.660 0.006 0.000 0.288 277 W C 1.100 177.561 176.519 -0.097 0.000 1.218 277 W CA 1.100 58.441 57.345 -0.007 0.000 1.245 277 W CB -0.952 28.552 29.460 0.073 0.000 1.126 277 W HN 0.667 nan 8.180 nan 0.000 0.545 278 Q N 1.237 120.570 119.800 -0.779 0.000 2.079 278 Q HA -0.115 4.229 4.340 0.006 0.000 0.200 278 Q C 2.400 178.217 176.000 -0.306 0.000 0.974 278 Q CA 3.227 58.441 55.803 -0.982 0.000 0.840 278 Q CB -0.938 27.166 28.738 -1.055 0.000 0.898 278 Q HN 0.132 nan 8.270 nan 0.000 0.430 279 T N 0.616 115.074 114.554 -0.160 0.000 2.665 279 T HA -0.190 4.164 4.350 0.006 0.000 0.268 279 T C 1.682 176.402 174.700 0.034 0.000 1.035 279 T CA 1.592 63.676 62.100 -0.028 0.000 1.151 279 T CB -0.193 68.666 68.868 -0.014 0.000 0.862 279 T HN 0.255 nan 8.240 nan 0.000 0.438 280 R N 1.013 121.550 120.500 0.063 0.000 2.081 280 R HA 0.025 4.368 4.340 0.006 0.000 0.235 280 R C 2.791 179.172 176.300 0.135 0.000 1.131 280 R CA 1.333 57.500 56.100 0.112 0.000 0.960 280 R CB -0.480 29.913 30.300 0.156 0.000 0.856 280 R HN 0.363 nan 8.270 nan 0.000 0.436 281 A N 1.008 123.919 122.820 0.152 0.000 2.015 281 A HA -0.072 4.252 4.320 0.006 0.000 0.219 281 A C 2.078 179.808 177.584 0.243 0.000 1.163 281 A CA 0.986 53.152 52.037 0.214 0.000 0.646 281 A CB -0.350 18.784 19.000 0.223 0.000 0.806 281 A HN 0.175 nan 8.150 nan 0.000 0.448 282 L N -0.506 120.845 121.223 0.214 0.000 2.376 282 L HA -0.070 4.273 4.340 0.006 0.000 0.219 282 L C 2.141 179.086 176.870 0.125 0.000 1.133 282 L CA 0.349 55.306 54.840 0.195 0.000 0.816 282 L CB -0.340 41.815 42.059 0.160 0.000 0.933 282 L HN 0.365 nan 8.230 nan 0.000 0.449 283 L N -0.637 120.652 121.223 0.109 0.000 2.131 283 L HA -0.210 4.134 4.340 0.006 0.000 0.210 283 L C 2.337 179.257 176.870 0.084 0.000 1.092 283 L CA 1.189 56.080 54.840 0.085 0.000 0.759 283 L CB -0.384 41.719 42.059 0.074 0.000 0.903 283 L HN 0.247 nan 8.230 nan 0.000 0.435 284 I N -0.305 120.328 120.570 0.105 0.000 2.202 284 I HA -0.292 3.882 4.170 0.006 0.000 0.242 284 I C 2.737 178.906 176.117 0.087 0.000 1.091 284 I CA 1.276 62.633 61.300 0.094 0.000 1.368 284 I CB -0.414 37.656 38.000 0.116 0.000 1.058 284 I HN 0.214 nan 8.210 nan 0.000 0.410 285 K N 1.567 122.027 120.400 0.100 0.000 2.063 285 K HA -0.234 4.090 4.320 0.006 0.000 0.208 285 K C 2.217 178.854 176.600 0.062 0.000 1.048 285 K CA 1.755 58.085 56.287 0.071 0.000 0.928 285 K CB -0.164 32.375 32.500 0.065 0.000 0.713 285 K HN 0.312 nan 8.250 nan 0.000 0.442 286 A N 1.668 124.530 122.820 0.069 0.000 1.883 286 A HA -0.170 4.153 4.320 0.006 0.000 0.217 286 A C 2.244 179.878 177.584 0.084 0.000 1.186 286 A CA 1.523 53.599 52.037 0.066 0.000 0.624 286 A CB -0.709 18.330 19.000 0.064 0.000 0.822 286 A HN 0.349 nan 8.150 nan 0.000 0.444 287 L N -0.644 120.633 121.223 0.090 0.000 2.083 287 L HA -0.192 4.152 4.340 0.006 0.000 0.209 287 L C 2.517 179.473 176.870 0.144 0.000 1.083 287 L CA 1.243 56.162 54.840 0.132 0.000 0.752 287 L CB -0.479 41.633 42.059 0.087 0.000 0.899 287 L HN 0.411 nan 8.230 nan 0.000 0.433 288 I N -0.218 120.403 120.570 0.085 0.000 2.226 288 I HA -0.296 3.877 4.170 0.006 0.000 0.245 288 I C 1.943 178.076 176.117 0.025 0.000 1.100 288 I CA 1.239 62.569 61.300 0.051 0.000 1.374 288 I CB -0.380 37.641 38.000 0.036 0.000 1.057 288 I HN 0.269 nan 8.210 nan 0.000 0.413 289 D N 0.441 120.861 120.400 0.032 0.000 2.264 289 D HA -0.143 4.500 4.640 0.006 0.000 0.208 289 D C 1.902 178.204 176.300 0.004 0.000 0.966 289 D CA 0.948 54.955 54.000 0.013 0.000 0.864 289 D CB -0.138 40.674 40.800 0.020 0.000 0.933 289 D HN 0.459 nan 8.370 nan 0.000 0.499 290 Q N -0.635 119.188 119.800 0.037 0.000 2.320 290 Q HA 0.251 4.594 4.340 0.006 0.000 0.201 290 Q C 0.870 176.737 176.000 -0.222 0.000 0.910 290 Q CA 0.437 56.251 55.803 0.019 0.000 0.946 290 Q CB 1.178 30.034 28.738 0.198 0.000 1.062 290 Q HN 0.267 nan 8.270 nan 0.000 0.503 291 G N 0.827 109.501 108.800 -0.211 0.000 2.134 291 G HA2 -0.257 3.707 3.960 0.006 0.000 0.209 291 G HA3 -0.257 3.707 3.960 0.006 0.000 0.209 291 G C -0.086 174.567 174.900 -0.412 0.000 0.993 291 G CA -0.328 44.565 45.100 -0.346 0.000 0.669 291 G HN 0.364 nan 8.290 nan 0.000 0.519 292 Y N 0.442 120.736 120.300 -0.011 0.000 2.720 292 Y HA 0.359 4.913 4.550 0.006 0.000 0.277 292 Y C 2.433 178.321 175.900 -0.020 0.000 1.144 292 Y CA 0.178 58.268 58.100 -0.016 0.000 1.221 292 Y CB -0.420 38.030 38.460 -0.016 0.000 1.163 292 Y HN 0.449 nan 8.280 nan 0.000 0.537 293 M N -1.159 118.483 119.600 0.069 0.000 2.144 293 M HA -0.235 4.249 4.480 0.006 0.000 0.260 293 M C 1.542 177.858 176.300 0.028 0.000 1.067 293 M CA 1.969 57.293 55.300 0.039 0.000 1.095 293 M CB -0.385 32.221 32.600 0.009 0.000 1.365 293 M HN 0.009 nan 8.290 nan 0.000 0.406 294 K N -0.045 120.374 120.400 0.030 0.000 2.439 294 K HA -0.064 4.259 4.320 0.006 0.000 0.197 294 K C 1.408 178.014 176.600 0.011 0.000 1.041 294 K CA 0.839 57.135 56.287 0.015 0.000 0.970 294 K CB 0.060 32.569 32.500 0.014 0.000 0.773 294 K HN 0.392 nan 8.250 nan 0.000 0.479 295 Q N -0.093 119.727 119.800 0.032 0.000 2.282 295 Q HA 0.247 4.590 4.340 0.006 0.000 0.206 295 Q C -0.442 175.529 176.000 -0.049 0.000 0.878 295 Q CA 0.117 55.920 55.803 0.000 0.000 0.944 295 Q CB 0.704 29.463 28.738 0.035 0.000 1.100 295 Q HN 0.161 nan 8.270 nan 0.000 0.509 296 I N 1.033 121.578 120.570 -0.041 0.000 2.359 296 I HA 0.302 4.475 4.170 0.006 0.000 0.294 296 I C -0.694 175.364 176.117 -0.099 0.000 0.987 296 I CA -0.608 60.657 61.300 -0.059 0.000 1.225 296 I CB 1.198 39.188 38.000 -0.017 0.000 1.366 296 I HN -0.084 nan 8.210 nan 0.000 0.466 297 L N 7.071 128.216 121.223 -0.129 0.000 2.381 297 L HA 0.592 4.935 4.340 0.006 0.000 0.274 297 L C -0.564 176.254 176.870 -0.086 0.000 0.988 297 L CA -0.985 53.768 54.840 -0.145 0.000 0.824 297 L CB 2.055 43.960 42.059 -0.256 0.000 1.263 297 L HN 0.357 nan 8.230 nan 0.000 0.410 298 V N -0.302 119.580 119.914 -0.053 0.000 2.581 298 V HA 0.896 5.019 4.120 0.006 0.000 0.303 298 V C -0.248 175.870 176.094 0.041 0.000 1.041 298 V CA -0.177 62.126 62.300 0.004 0.000 0.907 298 V CB 1.693 33.536 31.823 0.033 0.000 0.994 298 V HN 0.773 nan 8.190 nan 0.000 0.442 299 S N 1.582 117.330 115.700 0.080 0.000 2.672 299 S HA 0.496 4.969 4.470 0.006 0.000 0.271 299 S C 0.181 174.887 174.600 0.175 0.000 1.171 299 S CA -0.497 57.783 58.200 0.132 0.000 0.817 299 S CB 2.039 65.323 63.200 0.140 0.000 1.150 299 S HN 0.894 nan 8.310 nan 0.000 0.478 300 N N 0.867 119.701 118.700 0.222 0.000 2.368 300 N HA 0.053 4.797 4.740 0.006 0.000 0.178 300 N C -0.600 175.168 175.510 0.431 0.000 1.076 300 N CA 0.277 53.499 53.050 0.286 0.000 0.889 300 N CB -0.034 38.595 38.487 0.236 0.000 1.040 300 N HN 0.722 nan 8.380 nan 0.000 0.463 301 D N 0.104 120.735 120.400 0.384 0.000 2.689 301 D HA -0.188 4.456 4.640 0.006 0.000 0.237 301 D C -0.547 176.060 176.300 0.512 0.000 1.148 301 D CA 0.408 54.695 54.000 0.479 0.000 0.656 301 D CB -1.058 39.958 40.800 0.360 0.000 1.050 301 D HN 0.395 nan 8.370 nan 0.000 0.426 302 W N -0.113 121.258 121.300 0.119 0.000 2.353 302 W HA 0.632 5.300 4.660 0.013 0.000 0.377 302 W C 0.245 176.647 176.519 -0.194 0.000 1.375 302 W CA -0.669 56.636 57.345 -0.067 0.000 1.503 302 W CB 0.863 30.237 29.460 -0.143 0.000 1.345 302 W HN 0.152 nan 8.180 nan 0.000 0.683 303 L N -0.790 119.971 121.223 -0.769 0.000 2.866 303 L HA 0.377 4.720 4.340 0.006 0.000 0.262 303 L C -1.526 174.826 176.870 -0.863 0.000 0.986 303 L CA -0.759 53.653 54.840 -0.713 0.000 0.925 303 L CB 1.382 43.104 42.059 -0.563 0.000 1.484 303 L HN 0.379 nan 8.230 nan 0.000 0.414 304 F N 0.323 120.232 119.950 -0.067 0.000 2.724 304 F HA 0.608 5.137 4.527 0.003 0.000 0.306 304 F C 1.200 177.018 175.800 0.030 0.000 1.100 304 F CA 0.073 58.072 58.000 -0.001 0.000 1.255 304 F CB 1.336 40.352 39.000 0.026 0.000 1.072 304 F HN 0.715 nan 8.300 nan 0.000 0.589 305 G N -0.558 108.330 108.800 0.148 0.000 2.690 305 G HA2 0.513 4.476 3.960 0.006 0.000 0.293 305 G HA3 0.513 4.476 3.960 0.006 0.000 0.293 305 G C -2.140 172.970 174.900 0.350 0.000 1.399 305 G CA -0.404 44.887 45.100 0.318 0.000 0.890 305 G HN -0.176 nan 8.290 nan 0.000 0.485 306 F N 2.220 122.349 119.950 0.299 0.000 3.228 306 F HA 0.373 4.897 4.527 -0.004 0.000 0.385 306 F C 0.867 176.752 175.800 0.141 0.000 1.247 306 F CA -1.599 56.463 58.000 0.103 0.000 1.211 306 F CB 1.439 40.427 39.000 -0.019 0.000 1.719 306 F HN 0.472 nan 8.300 nan 0.000 0.630 307 S N 0.559 116.411 115.700 0.254 0.000 2.524 307 S HA 0.003 4.476 4.470 0.006 0.000 0.216 307 S C 1.112 175.442 174.600 -0.449 0.000 0.987 307 S CA 0.644 58.641 58.200 -0.339 0.000 0.909 307 S CB -0.207 62.416 63.200 -0.961 0.000 0.781 307 S HN 0.460 nan 8.310 nan 0.000 0.521 308 S N 0.132 115.738 115.700 -0.156 0.000 2.602 308 S HA 0.436 4.910 4.470 0.006 0.000 0.246 308 S C -0.400 174.185 174.600 -0.024 0.000 1.009 308 S CA -0.658 57.493 58.200 -0.082 0.000 1.052 308 S CB -0.642 62.628 63.200 0.117 0.000 0.778 308 S HN 0.556 nan 8.310 nan 0.000 0.455 309 Y N 0.715 120.693 120.300 -0.537 0.000 3.071 309 Y HA 0.562 5.112 4.550 -0.000 0.000 0.301 309 Y C -0.382 175.287 175.900 -0.384 0.000 1.657 309 Y CA -1.807 55.966 58.100 -0.545 0.000 1.078 309 Y CB 0.775 38.599 38.460 -1.060 0.000 1.465 309 Y HN 0.142 nan 8.280 nan 0.000 0.496 310 V N 0.723 120.130 119.914 -0.845 0.000 2.872 310 V HA 0.281 4.404 4.120 0.006 0.000 0.307 310 V C 0.104 176.036 176.094 -0.269 0.000 1.072 310 V CA -0.483 61.502 62.300 -0.524 0.000 1.148 310 V CB -0.168 31.309 31.823 -0.576 0.000 0.954 310 V HN 0.727 nan 8.190 nan 0.000 0.490 311 T N 4.427 118.891 114.554 -0.149 0.000 2.937 311 T HA 0.113 4.466 4.350 0.006 0.000 0.316 311 T C 1.025 175.645 174.700 -0.133 0.000 1.079 311 T CA 1.220 63.264 62.100 -0.094 0.000 1.131 311 T CB -0.467 68.353 68.868 -0.081 0.000 1.000 311 T HN 1.109 nan 8.240 nan 0.000 0.549 312 N N -0.711 117.898 118.700 -0.153 0.000 2.863 312 N HA -0.208 4.535 4.740 0.006 0.000 0.245 312 N C 0.890 176.366 175.510 -0.057 0.000 1.001 312 N CA 0.468 53.452 53.050 -0.109 0.000 0.901 312 N CB -1.114 37.314 38.487 -0.098 0.000 1.124 312 N HN 0.566 nan 8.380 nan 0.000 0.582 313 I N 0.707 121.243 120.570 -0.055 0.000 2.248 313 I HA -0.260 3.913 4.170 0.006 0.000 0.248 313 I C 2.125 178.273 176.117 0.051 0.000 1.107 313 I CA 1.680 62.986 61.300 0.009 0.000 1.373 313 I CB -0.120 37.894 38.000 0.023 0.000 1.055 313 I HN 0.314 nan 8.210 nan 0.000 0.418 314 M N -0.250 119.386 119.600 0.060 0.000 2.149 314 M HA -0.221 4.263 4.480 0.006 0.000 0.261 314 M C 1.820 178.150 176.300 0.051 0.000 1.064 314 M CA 1.673 57.009 55.300 0.060 0.000 1.102 314 M CB -1.181 31.473 32.600 0.089 0.000 1.369 314 M HN 0.278 nan 8.290 nan 0.000 0.408 315 D N 0.047 120.469 120.400 0.036 0.000 2.097 315 D HA -0.118 4.525 4.640 0.006 0.000 0.195 315 D C 2.161 178.490 176.300 0.048 0.000 0.989 315 D CA 1.122 55.146 54.000 0.039 0.000 0.827 315 D CB -0.528 40.279 40.800 0.013 0.000 0.966 315 D HN 0.159 nan 8.370 nan 0.000 0.456 316 V N 1.105 121.041 119.914 0.037 0.000 2.282 316 V HA -0.294 3.829 4.120 0.006 0.000 0.249 316 V C 2.555 178.687 176.094 0.064 0.000 1.057 316 V CA 1.661 63.987 62.300 0.043 0.000 1.032 316 V CB -0.485 31.361 31.823 0.039 0.000 0.645 316 V HN 0.218 nan 8.190 nan 0.000 0.447 317 M N -0.515 119.119 119.600 0.058 0.000 2.175 317 M HA -0.156 4.328 4.480 0.006 0.000 0.264 317 M C 1.866 178.351 176.300 0.309 0.000 1.063 317 M CA 1.620 56.974 55.300 0.090 0.000 1.119 317 M CB -0.515 31.962 32.600 -0.204 0.000 1.377 317 M HN 0.341 nan 8.290 nan 0.000 0.415 318 D N -0.168 120.374 120.400 0.237 0.000 2.234 318 D HA -0.053 4.591 4.640 0.006 0.000 0.205 318 D C 1.998 178.387 176.300 0.148 0.000 0.962 318 D CA 0.924 55.086 54.000 0.270 0.000 0.855 318 D CB -0.132 40.796 40.800 0.213 0.000 0.951 318 D HN 0.307 nan 8.370 nan 0.000 0.500 319 R N 0.203 120.765 120.500 0.103 0.000 2.090 319 R HA -0.022 4.321 4.340 0.006 0.000 0.228 319 R C 2.344 178.672 176.300 0.045 0.000 1.110 319 R CA 0.425 56.563 56.100 0.062 0.000 0.973 319 R CB -0.196 30.134 30.300 0.049 0.000 0.869 319 R HN 0.013 nan 8.270 nan 0.000 0.440 320 V N 1.113 121.062 119.914 0.059 0.000 2.407 320 V HA -0.174 3.949 4.120 0.006 0.000 0.248 320 V C 0.553 176.601 176.094 -0.077 0.000 1.055 320 V CA 1.441 63.751 62.300 0.017 0.000 1.049 320 V CB -0.432 31.414 31.823 0.038 0.000 0.662 320 V HN 0.384 nan 8.190 nan 0.000 0.455 321 N N -0.530 118.108 118.700 -0.103 0.000 2.725 321 N HA 0.209 4.952 4.740 0.006 0.000 0.248 321 N C -1.755 173.591 175.510 -0.272 0.000 1.402 321 N CA -1.467 51.358 53.050 -0.374 0.000 0.766 321 N CB 1.287 39.203 38.487 -0.952 0.000 1.223 321 N HN -0.001 nan 8.380 nan 0.000 0.515 322 P HA -0.108 nan 4.420 nan 0.000 0.218 322 P C 0.296 177.553 177.300 -0.072 0.000 1.146 322 P CA 1.097 64.175 63.100 -0.037 0.000 0.813 322 P CB 0.479 32.173 31.700 -0.010 0.000 0.778 323 D N -0.592 119.731 120.400 -0.129 0.000 2.219 323 D HA -0.038 4.606 4.640 0.006 0.000 0.205 323 D C 1.778 177.956 176.300 -0.204 0.000 0.970 323 D CA 1.479 55.408 54.000 -0.117 0.000 0.851 323 D CB -0.479 40.284 40.800 -0.062 0.000 0.943 323 D HN 0.184 nan 8.370 nan 0.000 0.488 324 G N 1.282 109.773 108.800 -0.515 0.000 2.596 324 G HA2 -0.412 3.552 3.960 0.006 0.000 0.304 324 G HA3 -0.412 3.552 3.960 0.006 0.000 0.304 324 G C 1.013 175.558 174.900 -0.593 0.000 1.189 324 G CA 0.565 45.127 45.100 -0.897 0.000 0.986 324 G HN 0.284 nan 8.290 nan 0.000 0.548 325 M N 1.573 121.081 119.600 -0.154 0.000 2.557 325 M HA 0.200 4.683 4.480 0.006 0.000 0.259 325 M C 2.568 178.871 176.300 0.006 0.000 1.086 325 M CA 1.372 56.679 55.300 0.012 0.000 1.096 325 M CB -0.016 32.676 32.600 0.154 0.000 1.424 325 M HN 0.665 nan 8.290 nan 0.000 0.488 326 A N -0.805 121.990 122.820 -0.040 0.000 2.251 326 A HA -0.001 4.322 4.320 0.006 0.000 0.209 326 A C 1.661 179.189 177.584 -0.094 0.000 1.187 326 A CA 0.014 52.010 52.037 -0.068 0.000 0.823 326 A CB -0.723 18.233 19.000 -0.073 0.000 0.846 326 A HN 0.498 nan 8.150 nan 0.000 0.486 327 F N 0.797 120.599 119.950 -0.245 0.000 2.146 327 F HA -0.165 4.366 4.527 0.007 0.000 0.298 327 F C 1.859 177.525 175.800 -0.223 0.000 1.096 327 F CA 1.425 59.241 58.000 -0.307 0.000 1.275 327 F CB 0.002 38.745 39.000 -0.429 0.000 1.008 327 F HN 0.178 nan 8.300 nan 0.000 0.480 328 I N 2.015 122.570 120.570 -0.024 0.000 2.069 328 I HA -0.232 3.942 4.170 0.006 0.000 0.237 328 I C -0.261 175.823 176.117 -0.054 0.000 1.053 328 I CA 1.960 63.256 61.300 -0.007 0.000 1.311 328 I CB -2.934 35.174 38.000 0.179 0.000 1.030 328 I HN 0.130 nan 8.210 nan 0.000 0.398 329 P HA -0.098 nan 4.420 nan 0.000 0.219 329 P C 2.145 179.348 177.300 -0.162 0.000 1.150 329 P CA 1.412 64.436 63.100 -0.128 0.000 0.814 329 P CB 0.039 31.512 31.700 -0.379 0.000 0.787 330 L N -1.434 119.657 121.223 -0.221 0.000 2.209 330 L HA 0.047 4.390 4.340 0.006 0.000 0.207 330 L C 2.765 179.458 176.870 -0.296 0.000 1.094 330 L CA 0.964 55.669 54.840 -0.224 0.000 0.790 330 L CB -0.353 41.584 42.059 -0.204 0.000 0.932 330 L HN -0.102 nan 8.230 nan 0.000 0.447 331 R N -1.134 119.041 120.500 -0.541 0.000 2.215 331 R HA 0.145 4.488 4.340 0.006 0.000 0.190 331 R C 2.114 178.143 176.300 -0.451 0.000 0.968 331 R CA 0.570 56.259 56.100 -0.684 0.000 1.122 331 R CB -0.327 29.073 30.300 -1.500 0.000 1.151 331 R HN 0.074 nan 8.270 nan 0.000 0.582 332 V N 1.796 121.405 119.914 -0.508 0.000 2.323 332 V HA -0.157 3.966 4.120 0.006 0.000 0.244 332 V C 2.343 178.518 176.094 0.135 0.000 1.041 332 V CA 1.549 63.797 62.300 -0.087 0.000 1.025 332 V CB -0.410 31.386 31.823 -0.045 0.000 0.656 332 V HN 0.034 nan 8.190 nan 0.000 0.451 333 I N -0.077 120.534 120.570 0.068 0.000 2.315 333 I HA -0.104 4.069 4.170 0.006 0.000 0.248 333 I C -0.237 175.945 176.117 0.107 0.000 1.117 333 I CA 1.743 63.109 61.300 0.110 0.000 1.404 333 I CB -1.330 36.745 38.000 0.124 0.000 1.071 333 I HN 0.333 nan 8.210 nan 0.000 0.419 334 P HA -0.189 nan 4.420 nan 0.000 0.216 334 P C 1.858 179.247 177.300 0.148 0.000 1.153 334 P CA 1.296 64.449 63.100 0.089 0.000 0.848 334 P CB -0.109 31.627 31.700 0.061 0.000 0.787 335 F N 0.256 120.257 119.950 0.085 0.000 2.126 335 F HA -0.190 4.341 4.527 0.006 0.000 0.299 335 F C 1.884 177.734 175.800 0.082 0.000 1.096 335 F CA 1.539 59.617 58.000 0.130 0.000 1.255 335 F CB -0.861 38.318 39.000 0.297 0.000 0.997 335 F HN -0.252 nan 8.300 nan 0.000 0.479 336 L N -0.056 121.265 121.223 0.163 0.000 2.027 336 L HA -0.183 4.160 4.340 0.006 0.000 0.206 336 L C 2.739 179.579 176.870 -0.050 0.000 1.074 336 L CA 1.587 56.444 54.840 0.027 0.000 0.745 336 L CB -0.762 41.375 42.059 0.130 0.000 0.898 336 L HN 0.078 nan 8.230 nan 0.000 0.433 337 R N 0.053 120.552 120.500 -0.003 0.000 2.091 337 R HA -0.218 4.125 4.340 0.006 0.000 0.238 337 R C 2.361 178.628 176.300 -0.054 0.000 1.136 337 R CA 1.570 57.661 56.100 -0.015 0.000 0.959 337 R CB -0.151 30.155 30.300 0.010 0.000 0.856 337 R HN 0.269 nan 8.270 nan 0.000 0.437 338 E N 0.923 121.075 120.200 -0.081 0.000 2.077 338 E HA -0.170 4.184 4.350 0.006 0.000 0.193 338 E C 1.004 177.504 176.600 -0.166 0.000 0.989 338 E CA 1.199 57.533 56.400 -0.111 0.000 0.800 338 E CB 0.117 29.750 29.700 -0.110 0.000 0.746 338 E HN 0.233 nan 8.360 nan 0.000 0.452 339 K N -0.453 119.788 120.400 -0.264 0.000 2.569 339 K HA 0.025 4.348 4.320 0.006 0.000 0.193 339 K C 0.929 177.450 176.600 -0.131 0.000 1.026 339 K CA 0.686 56.827 56.287 -0.244 0.000 1.093 339 K CB 0.179 32.455 32.500 -0.373 0.000 0.849 339 K HN 0.306 nan 8.250 nan 0.000 0.509 340 G N 0.924 109.667 108.800 -0.095 0.000 2.141 340 G HA2 -0.227 3.737 3.960 0.006 0.000 0.231 340 G HA3 -0.227 3.737 3.960 0.006 0.000 0.231 340 G C 0.124 175.002 174.900 -0.038 0.000 0.984 340 G CA -0.139 44.927 45.100 -0.057 0.000 0.660 340 G HN 0.128 nan 8.290 nan 0.000 0.525 341 V N 2.967 122.860 119.914 -0.035 0.000 2.446 341 V HA 0.308 4.431 4.120 0.006 0.000 0.276 341 V C -1.006 175.084 176.094 -0.006 0.000 1.030 341 V CA -0.970 61.323 62.300 -0.012 0.000 1.033 341 V CB 0.776 32.602 31.823 0.005 0.000 0.993 341 V HN 0.243 nan 8.190 nan 0.000 0.477 342 P HA 0.020 nan 4.420 nan 0.000 0.267 342 P C 0.725 178.028 177.300 0.006 0.000 1.200 342 P CA -0.023 63.075 63.100 -0.002 0.000 0.772 342 P CB 0.708 32.406 31.700 -0.005 0.000 0.855 343 Q N 1.741 121.546 119.800 0.008 0.000 2.112 343 Q HA -0.240 4.103 4.340 0.006 0.000 0.206 343 Q C 1.798 177.807 176.000 0.015 0.000 0.987 343 Q CA 2.059 57.872 55.803 0.017 0.000 0.858 343 Q CB -0.076 28.672 28.738 0.016 0.000 0.905 343 Q HN 0.643 nan 8.270 nan 0.000 0.420 344 E N -0.967 119.238 120.200 0.008 0.000 2.208 344 E HA -0.116 4.238 4.350 0.006 0.000 0.193 344 E C 1.443 178.043 176.600 0.000 0.000 0.988 344 E CA 1.368 57.770 56.400 0.004 0.000 0.828 344 E CB 0.071 29.771 29.700 0.001 0.000 0.763 344 E HN 0.206 nan 8.360 nan 0.000 0.478 345 T N 1.633 116.187 114.554 0.000 0.000 2.857 345 T HA -0.026 4.328 4.350 0.006 0.000 0.266 345 T C 1.925 176.624 174.700 -0.001 0.000 1.048 345 T CA 0.965 63.064 62.100 -0.002 0.000 1.139 345 T CB -0.103 68.765 68.868 0.000 0.000 0.874 345 T HN 0.144 nan 8.240 nan 0.000 0.455 346 L N 0.859 122.087 121.223 0.008 0.000 2.046 346 L HA -0.061 4.282 4.340 0.006 0.000 0.208 346 L C 3.058 179.923 176.870 -0.009 0.000 1.077 346 L CA 1.237 56.085 54.840 0.013 0.000 0.747 346 L CB -0.682 41.402 42.059 0.041 0.000 0.896 346 L HN 0.233 nan 8.230 nan 0.000 0.432 347 A N 0.352 123.173 122.820 0.001 0.000 1.930 347 A HA -0.093 4.230 4.320 0.006 0.000 0.217 347 A C 2.419 179.979 177.584 -0.040 0.000 1.175 347 A CA 1.598 53.630 52.037 -0.009 0.000 0.627 347 A CB -1.224 17.784 19.000 0.013 0.000 0.815 347 A HN 0.434 nan 8.150 nan 0.000 0.443 348 G N 0.029 108.811 108.800 -0.030 0.000 2.446 348 G HA2 -0.217 3.746 3.960 0.006 0.000 0.217 348 G HA3 -0.217 3.746 3.960 0.006 0.000 0.217 348 G C 1.527 176.393 174.900 -0.057 0.000 1.168 348 G CA 1.217 46.297 45.100 -0.034 0.000 0.771 348 G HN 0.467 nan 8.290 nan 0.000 0.551 349 I N 1.209 121.741 120.570 -0.063 0.000 2.353 349 I HA -0.096 4.077 4.170 0.006 0.000 0.248 349 I C 2.949 178.976 176.117 -0.150 0.000 1.119 349 I CA 1.698 62.949 61.300 -0.080 0.000 1.417 349 I CB 0.011 37.979 38.000 -0.053 0.000 1.078 349 I HN 0.343 nan 8.210 nan 0.000 0.421 350 T N -3.481 110.938 114.554 -0.225 0.000 3.037 350 T HA 0.156 4.510 4.350 0.006 0.000 0.251 350 T C 1.356 175.786 174.700 -0.449 0.000 1.079 350 T CA 0.298 62.111 62.100 -0.479 0.000 1.067 350 T CB 0.263 68.646 68.868 -0.807 0.000 0.948 350 T HN 0.089 nan 8.240 nan 0.000 0.496 351 V N 0.637 120.416 119.914 -0.225 0.000 3.029 351 V HA 0.076 4.200 4.120 0.006 0.000 0.230 351 V C 2.724 178.780 176.094 -0.064 0.000 1.254 351 V CA 1.010 63.237 62.300 -0.123 0.000 1.276 351 V CB -0.229 31.562 31.823 -0.053 0.000 1.080 351 V HN 0.349 nan 8.190 nan 0.000 0.495 352 T N 1.131 115.654 114.554 -0.052 0.000 2.732 352 T HA -0.117 4.237 4.350 0.006 0.000 0.261 352 T C 1.820 176.509 174.700 -0.018 0.000 1.040 352 T CA 1.839 63.923 62.100 -0.027 0.000 1.145 352 T CB -0.325 68.530 68.868 -0.022 0.000 0.866 352 T HN 0.348 nan 8.240 nan 0.000 0.427 353 N N 1.633 120.314 118.700 -0.031 0.000 2.061 353 N HA -0.067 4.676 4.740 0.006 0.000 0.193 353 N C -0.988 174.531 175.510 0.015 0.000 1.030 353 N CA 1.346 54.384 53.050 -0.021 0.000 0.856 353 N CB -1.638 36.815 38.487 -0.056 0.000 1.023 353 N HN 0.330 nan 8.380 nan 0.000 0.424 354 P HA -0.068 nan 4.420 nan 0.000 0.215 354 P C 1.161 178.513 177.300 0.087 0.000 1.153 354 P CA 1.749 64.883 63.100 0.057 0.000 0.853 354 P CB -0.119 31.579 31.700 -0.003 0.000 0.788 355 A N -0.120 122.720 122.820 0.033 0.000 1.865 355 A HA -0.258 4.065 4.320 0.006 0.000 0.217 355 A C 2.433 180.032 177.584 0.026 0.000 1.191 355 A CA 2.044 54.093 52.037 0.020 0.000 0.623 355 A CB -1.369 17.632 19.000 0.003 0.000 0.826 355 A HN 0.008 nan 8.150 nan 0.000 0.444 356 R N -1.817 118.705 120.500 0.037 0.000 2.096 356 R HA -0.204 4.140 4.340 0.006 0.000 0.240 356 R C 1.986 178.331 176.300 0.075 0.000 1.139 356 R CA 2.123 58.247 56.100 0.040 0.000 0.952 356 R CB -0.499 29.825 30.300 0.041 0.000 0.854 356 R HN 0.534 nan 8.270 nan 0.000 0.436 357 F N 0.766 120.684 119.950 -0.052 0.000 2.102 357 F HA -0.114 4.416 4.527 0.004 0.000 0.298 357 F C 1.724 177.487 175.800 -0.062 0.000 1.105 357 F CA 1.478 59.443 58.000 -0.057 0.000 1.239 357 F CB -0.202 38.767 39.000 -0.053 0.000 0.991 357 F HN -0.006 nan 8.300 nan 0.000 0.474 358 L N -0.542 120.645 121.223 -0.060 0.000 2.240 358 L HA -0.025 4.319 4.340 0.006 0.000 0.211 358 L C 1.073 177.846 176.870 -0.160 0.000 1.106 358 L CA 0.183 54.917 54.840 -0.177 0.000 0.793 358 L CB -0.738 41.288 42.059 -0.055 0.000 0.927 358 L HN -0.132 nan 8.230 nan 0.000 0.446 359 S N 1.244 116.883 115.700 -0.101 0.000 2.596 359 S HA 0.068 4.541 4.470 0.006 0.000 0.298 359 S C -2.168 172.359 174.600 -0.121 0.000 1.255 359 S CA -0.850 57.295 58.200 -0.092 0.000 1.083 359 S CB 0.079 63.243 63.200 -0.060 0.000 0.837 359 S HN -0.013 nan 8.310 nan 0.000 0.499 360 P HA 0.189 nan 4.420 nan 0.000 0.271 360 P C -0.737 176.502 177.300 -0.102 0.000 1.226 360 P CA -0.088 62.936 63.100 -0.127 0.000 0.765 360 P CB 0.468 32.100 31.700 -0.114 0.000 0.835 361 T N 4.524 119.013 114.554 -0.107 0.000 3.008 361 T HA 0.260 4.613 4.350 0.006 0.000 0.328 361 T C -0.205 174.448 174.700 -0.078 0.000 1.020 361 T CA -0.541 61.508 62.100 -0.084 0.000 1.043 361 T CB 0.175 68.994 68.868 -0.080 0.000 1.010 361 T HN 0.022 nan 8.240 nan 0.000 0.466 362 L N 3.282 124.466 121.223 -0.064 0.000 2.456 362 L HA 0.330 4.673 4.340 0.006 0.000 0.272 362 L C 1.359 178.202 176.870 -0.046 0.000 1.189 362 L CA 0.033 54.841 54.840 -0.054 0.000 0.846 362 L CB 0.035 42.067 42.059 -0.045 0.000 1.111 362 L HN 0.538 nan 8.230 nan 0.000 0.475 363 R N 0.000 120.475 120.500 -0.042 0.000 2.786 363 R HA 0.000 4.343 4.340 0.006 0.000 0.208 363 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 363 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 363 R HN 0.000 nan 8.270 nan 0.000 0.535