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 3f7p_1_B DATA FIRST_RESID 60 DATA SEQUENCE VIRIXDERDR VQKKTFTKWV NKHLIKAQRH ISDLYEDLRD GHNLISLLEV DATA SEQUENCE LSGDSLPREK GRMRFHKLQN VQIALDYLRH RQVKLVNIRN DDIADGNPKL DATA SEQUENCE TLGLIWTIIL HFQISDIQVS GQSEDMTAKE KLLLWSQRMV EGYQGLRCDN DATA SEQUENCE FTSSWRDGRL FNAIIHRHKP LLIDMNKVYR QTNLENLDQA FSVAERDLGV DATA SEQUENCE TRLLDPEDVD VPQPDEKSII TYVSSLYDAM P 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 60 V HA 0.000 nan 4.120 nan 0.000 0.244 60 V C 0.000 176.091 176.094 -0.004 0.000 1.182 60 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 60 V CB 0.000 31.822 31.823 -0.003 0.000 1.184 61 I N 5.585 126.152 120.570 -0.005 0.000 2.693 61 I HA 0.906 5.076 4.170 -0.000 0.000 0.303 61 I C -0.164 175.949 176.117 -0.006 0.000 1.025 61 I CA -0.514 60.783 61.300 -0.006 0.000 1.086 61 I CB 1.870 39.866 38.000 -0.007 0.000 1.268 61 I HN 0.941 nan 8.210 nan 0.000 0.440 62 R N 6.081 126.577 120.500 -0.007 0.000 3.041 62 R HA 0.549 4.889 4.340 -0.000 0.000 0.254 62 R C -1.376 174.919 176.300 -0.008 0.000 1.244 62 R CA -0.835 55.261 56.100 -0.006 0.000 1.023 62 R CB 0.914 31.211 30.300 -0.005 0.000 1.332 62 R HN 0.520 nan 8.270 nan 0.000 0.463 66 E N 1.337 121.527 120.200 -0.017 0.000 2.209 66 E HA -0.140 4.209 4.350 -0.000 0.000 0.196 66 E C 1.508 178.088 176.600 -0.034 0.000 0.993 66 E CA 0.947 57.336 56.400 -0.019 0.000 0.819 66 E CB 0.160 29.854 29.700 -0.011 0.000 0.745 66 E HN 0.372 nan 8.360 nan 0.000 0.477 67 R N 0.513 120.989 120.500 -0.041 0.000 2.120 67 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 67 R C 1.819 178.059 176.300 -0.100 0.000 1.123 67 R CA 1.288 57.348 56.100 -0.066 0.000 0.975 67 R CB 0.037 30.299 30.300 -0.062 0.000 0.866 67 R HN 0.085 nan 8.270 nan 0.000 0.446 68 D N -0.121 120.232 120.400 -0.078 0.000 2.194 68 D HA -0.072 4.568 4.640 -0.000 0.000 0.204 68 D C 1.817 178.081 176.300 -0.061 0.000 0.964 68 D CA 0.826 54.779 54.000 -0.078 0.000 0.846 68 D CB 0.008 40.788 40.800 -0.034 0.000 0.962 68 D HN 0.219 nan 8.370 nan 0.000 0.490 69 R N 0.634 121.109 120.500 -0.042 0.000 2.083 69 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 69 R C 2.368 178.618 176.300 -0.082 0.000 1.137 69 R CA 0.994 57.069 56.100 -0.041 0.000 0.951 69 R CB -0.837 29.448 30.300 -0.026 0.000 0.851 69 R HN 0.134 nan 8.270 nan 0.000 0.434 70 V N 0.943 120.801 119.914 -0.093 0.000 2.488 70 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 70 V C 2.300 178.289 176.094 -0.175 0.000 1.046 70 V CA 1.758 63.993 62.300 -0.108 0.000 1.053 70 V CB -0.171 31.603 31.823 -0.081 0.000 0.679 70 V HN 0.344 nan 8.190 nan 0.000 0.458 71 Q N 0.080 119.726 119.800 -0.256 0.000 2.084 71 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 71 Q C 2.400 178.067 176.000 -0.556 0.000 0.978 71 Q CA 2.298 57.799 55.803 -0.504 0.000 0.844 71 Q CB -0.287 28.093 28.738 -0.596 0.000 0.898 71 Q HN 0.706 nan 8.270 nan 0.000 0.426 72 K N 0.230 120.444 120.400 -0.310 0.000 2.097 72 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 72 K C 1.842 178.358 176.600 -0.140 0.000 1.049 72 K CA 1.442 57.597 56.287 -0.219 0.000 0.933 72 K CB 0.104 32.469 32.500 -0.224 0.000 0.717 72 K HN 0.148 nan 8.250 nan 0.000 0.442 73 K N -0.330 119.996 120.400 -0.123 0.000 2.031 73 K HA -0.061 4.258 4.320 -0.000 0.000 0.205 73 K C 2.185 178.780 176.600 -0.010 0.000 1.049 73 K CA 1.688 57.934 56.287 -0.069 0.000 0.939 73 K CB -0.253 32.205 32.500 -0.070 0.000 0.717 73 K HN 0.126 nan 8.250 nan 0.000 0.438 74 T N 1.626 116.170 114.554 -0.016 0.000 2.635 74 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 74 T C 1.631 176.518 174.700 0.312 0.000 1.040 74 T CA 1.402 63.559 62.100 0.095 0.000 1.156 74 T CB -0.292 68.618 68.868 0.071 0.000 0.863 74 T HN 0.037 nan 8.240 nan 0.000 0.430 75 F N 1.829 121.807 119.950 0.047 0.000 2.216 75 F HA -0.064 4.465 4.527 0.003 0.000 0.300 75 F C 2.778 178.670 175.800 0.153 0.000 1.085 75 F CA 0.604 58.669 58.000 0.109 0.000 1.326 75 F CB -1.734 37.314 39.000 0.080 0.000 1.027 75 F HN 0.171 nan 8.300 nan 0.000 0.497 76 T N -0.424 114.276 114.554 0.242 0.000 2.737 76 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 76 T C 2.016 176.762 174.700 0.078 0.000 1.038 76 T CA 1.275 63.437 62.100 0.103 0.000 1.144 76 T CB -0.152 68.711 68.868 -0.008 0.000 0.866 76 T HN 0.133 nan 8.240 nan 0.000 0.434 77 K N -0.159 120.294 120.400 0.090 0.000 2.147 77 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 77 K C 1.953 178.592 176.600 0.066 0.000 1.049 77 K CA 1.163 57.482 56.287 0.053 0.000 0.936 77 K CB -0.161 32.363 32.500 0.040 0.000 0.722 77 K HN 0.413 nan 8.250 nan 0.000 0.446 78 W N 0.732 122.015 121.300 -0.028 0.000 2.379 78 W HA -0.198 4.461 4.660 -0.001 0.000 0.307 78 W C 1.619 178.065 176.519 -0.122 0.000 1.200 78 W CA 1.072 58.371 57.345 -0.077 0.000 1.297 78 W CB -0.253 29.208 29.460 0.002 0.000 1.140 78 W HN -0.259 nan 8.180 nan 0.000 0.507 79 V N 1.615 121.632 119.914 0.172 0.000 2.343 79 V HA -0.362 3.758 4.120 -0.000 0.000 0.247 79 V C 2.163 178.153 176.094 -0.172 0.000 1.051 79 V CA 2.267 64.568 62.300 0.002 0.000 1.036 79 V CB -1.077 30.826 31.823 0.134 0.000 0.654 79 V HN 0.236 nan 8.190 nan 0.000 0.451 80 N N 0.169 118.782 118.700 -0.146 0.000 2.166 80 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 80 N C 1.851 177.251 175.510 -0.183 0.000 1.019 80 N CA 1.190 54.154 53.050 -0.144 0.000 0.856 80 N CB -0.393 38.030 38.487 -0.106 0.000 0.993 80 N HN 0.483 nan 8.380 nan 0.000 0.426 81 K N 0.382 120.591 120.400 -0.318 0.000 2.089 81 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 81 K C 1.288 177.596 176.600 -0.486 0.000 1.048 81 K CA 1.367 57.390 56.287 -0.440 0.000 0.926 81 K CB -0.007 32.096 32.500 -0.662 0.000 0.714 81 K HN 0.371 nan 8.250 nan 0.000 0.448 82 H N 0.002 118.846 119.070 -0.376 0.000 2.399 82 H HA 0.037 4.592 4.556 -0.001 0.000 0.300 82 H C 2.245 177.435 175.328 -0.230 0.000 1.048 82 H CA 0.768 56.605 56.048 -0.352 0.000 1.370 82 H CB -0.149 29.301 29.762 -0.521 0.000 1.428 82 H HN 0.147 nan 8.280 nan 0.000 0.534 83 L N 0.607 121.776 121.223 -0.091 0.000 2.131 83 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 83 L C 2.534 179.378 176.870 -0.042 0.000 1.092 83 L CA 0.803 55.605 54.840 -0.064 0.000 0.759 83 L CB -0.272 41.753 42.059 -0.058 0.000 0.903 83 L HN 0.184 nan 8.230 nan 0.000 0.435 84 I N 0.126 120.673 120.570 -0.039 0.000 2.567 84 I HA -0.289 3.880 4.170 -0.000 0.000 0.257 84 I C 2.220 178.315 176.117 -0.036 0.000 1.184 84 I CA 1.189 62.476 61.300 -0.021 0.000 1.451 84 I CB -0.013 37.976 38.000 -0.017 0.000 1.089 84 I HN 0.277 nan 8.210 nan 0.000 0.441 85 K N 0.746 121.117 120.400 -0.048 0.000 2.209 85 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 85 K C 1.426 177.999 176.600 -0.046 0.000 1.048 85 K CA 1.265 57.524 56.287 -0.047 0.000 0.940 85 K CB -0.074 32.396 32.500 -0.050 0.000 0.729 85 K HN 0.357 nan 8.250 nan 0.000 0.451 86 A N 0.520 123.312 122.820 -0.047 0.000 2.500 86 A HA 0.089 4.409 4.320 -0.000 0.000 0.267 86 A C -0.263 177.300 177.584 -0.035 0.000 1.290 86 A CA -0.251 51.759 52.037 -0.045 0.000 0.928 86 A CB 0.245 19.212 19.000 -0.054 0.000 1.066 86 A HN 0.224 nan 8.150 nan 0.000 0.516 87 Q N -0.354 119.429 119.800 -0.028 0.000 2.487 87 Q HA -0.163 4.177 4.340 -0.000 0.000 0.279 87 Q C -0.154 175.842 176.000 -0.007 0.000 1.228 87 Q CA 1.115 56.906 55.803 -0.020 0.000 0.873 87 Q CB -1.341 27.381 28.738 -0.026 0.000 1.260 87 Q HN 0.683 nan 8.270 nan 0.000 0.471 88 R N 0.250 120.754 120.500 0.005 0.000 2.892 88 R HA 0.711 5.051 4.340 -0.000 0.000 0.265 88 R C -0.595 175.760 176.300 0.091 0.000 1.025 88 R CA -0.696 55.421 56.100 0.028 0.000 0.982 88 R CB 1.778 32.078 30.300 0.000 0.000 1.185 88 R HN 0.323 nan 8.270 nan 0.000 0.484 89 H N 1.720 120.774 119.070 -0.028 0.000 3.099 89 H HA 0.302 4.857 4.556 -0.001 0.000 0.342 89 H C -1.028 174.293 175.328 -0.012 0.000 1.054 89 H CA -0.497 55.536 56.048 -0.025 0.000 1.328 89 H CB 1.540 31.285 29.762 -0.028 0.000 1.876 89 H HN 0.650 nan 8.280 nan 0.000 0.495 90 I N 1.109 121.430 120.570 -0.415 0.000 2.577 90 I HA 0.460 4.629 4.170 -0.000 0.000 0.305 90 I C 0.108 176.012 176.117 -0.354 0.000 0.986 90 I CA -0.412 60.734 61.300 -0.257 0.000 1.189 90 I CB 2.119 40.032 38.000 -0.145 0.000 1.355 90 I HN 0.336 nan 8.210 nan 0.000 0.476 91 S N 0.848 116.479 115.700 -0.115 0.000 2.691 91 S HA 0.103 4.573 4.470 -0.000 0.000 0.241 91 S C 0.079 174.644 174.600 -0.059 0.000 1.077 91 S CA 0.282 58.456 58.200 -0.043 0.000 0.900 91 S CB 0.147 63.374 63.200 0.045 0.000 0.805 91 S HN 0.865 nan 8.310 nan 0.000 0.529 92 D N 1.344 121.713 120.400 -0.052 0.000 2.440 92 D HA 0.242 4.882 4.640 -0.000 0.000 0.239 92 D C 0.558 176.809 176.300 -0.083 0.000 1.084 92 D CA -0.377 53.577 54.000 -0.078 0.000 0.843 92 D CB 1.512 42.295 40.800 -0.028 0.000 1.097 92 D HN 0.137 nan 8.370 nan 0.000 0.531 93 L N 4.754 125.875 121.223 -0.171 0.000 2.187 93 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 93 L C 0.956 177.852 176.870 0.044 0.000 1.100 93 L CA 1.612 56.391 54.840 -0.101 0.000 0.765 93 L CB -0.398 41.569 42.059 -0.152 0.000 0.904 93 L HN 0.477 nan 8.230 nan 0.000 0.437 94 Y N -1.334 118.988 120.300 0.036 0.000 2.490 94 Y HA 0.124 4.672 4.550 -0.003 0.000 0.281 94 Y C 2.226 178.144 175.900 0.029 0.000 1.174 94 Y CA 0.347 58.467 58.100 0.033 0.000 1.295 94 Y CB -0.239 38.235 38.460 0.023 0.000 1.062 94 Y HN 0.423 nan 8.280 nan 0.000 0.522 95 E N -0.762 119.526 120.200 0.146 0.000 2.571 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.204 95 E C 0.567 177.210 176.600 0.072 0.000 0.851 95 E CA 0.268 56.726 56.400 0.098 0.000 1.358 95 E CB 0.362 30.108 29.700 0.077 0.000 1.327 95 E HN 0.076 nan 8.360 nan 0.000 0.665 96 D N 0.727 121.159 120.400 0.054 0.000 2.363 96 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 96 D C 1.214 177.544 176.300 0.051 0.000 1.020 96 D CA 0.525 54.550 54.000 0.042 0.000 0.892 96 D CB 0.406 41.214 40.800 0.013 0.000 0.900 96 D HN 0.276 nan 8.370 nan 0.000 0.531 97 L N -0.304 120.958 121.223 0.065 0.000 2.664 97 L HA 0.222 4.562 4.340 -0.000 0.000 0.233 97 L C 1.997 178.901 176.870 0.057 0.000 1.113 97 L CA -0.124 54.755 54.840 0.065 0.000 0.896 97 L CB 0.358 42.466 42.059 0.082 0.000 1.163 97 L HN -0.135 nan 8.230 nan 0.000 0.497 98 R N 0.815 121.350 120.500 0.059 0.000 2.148 98 R HA -0.132 4.208 4.340 -0.000 0.000 0.227 98 R C 1.331 177.647 176.300 0.028 0.000 1.103 98 R CA 1.530 57.658 56.100 0.046 0.000 0.983 98 R CB -0.386 29.944 30.300 0.049 0.000 0.874 98 R HN 0.430 nan 8.270 nan 0.000 0.451 99 D N -0.526 119.892 120.400 0.030 0.000 2.355 99 D HA 0.009 4.649 4.640 -0.000 0.000 0.218 99 D C 1.341 177.582 176.300 -0.098 0.000 1.004 99 D CA 0.968 54.968 54.000 -0.001 0.000 0.880 99 D CB 0.149 40.988 40.800 0.065 0.000 0.911 99 D HN 0.306 nan 8.370 nan 0.000 0.528 100 G N 0.611 109.383 108.800 -0.048 0.000 2.320 100 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.242 100 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.242 100 G C 1.210 176.073 174.900 -0.062 0.000 1.033 100 G CA 0.460 45.518 45.100 -0.071 0.000 0.620 100 G HN 0.434 nan 8.290 nan 0.000 0.517 101 H N 0.955 120.033 119.070 0.014 0.000 2.319 101 H HA -0.087 4.469 4.556 -0.001 0.000 0.297 101 H C 2.643 177.962 175.328 -0.014 0.000 1.097 101 H CA 1.755 57.802 56.048 -0.002 0.000 1.285 101 H CB -0.239 29.523 29.762 -0.001 0.000 1.368 101 H HN 0.460 nan 8.280 nan 0.000 0.495 102 N N 0.696 119.466 118.700 0.117 0.000 2.188 102 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 102 N C 2.366 177.887 175.510 0.018 0.000 1.018 102 N CA 0.391 53.472 53.050 0.051 0.000 0.858 102 N CB -0.434 38.076 38.487 0.040 0.000 0.989 102 N HN 0.290 nan 8.380 nan 0.000 0.426 103 L N 0.805 122.041 121.223 0.022 0.000 2.012 103 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 103 L C 2.199 179.051 176.870 -0.031 0.000 1.073 103 L CA 0.961 55.806 54.840 0.008 0.000 0.748 103 L CB -0.369 41.703 42.059 0.023 0.000 0.891 103 L HN 0.121 nan 8.230 nan 0.000 0.431 104 I N -0.901 119.653 120.570 -0.027 0.000 2.142 104 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 104 I C 2.647 178.707 176.117 -0.095 0.000 1.078 104 I CA 1.348 62.609 61.300 -0.064 0.000 1.343 104 I CB -0.289 37.696 38.000 -0.025 0.000 1.046 104 I HN 0.177 nan 8.210 nan 0.000 0.405 105 S N 0.825 116.493 115.700 -0.053 0.000 2.370 105 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 105 S C 1.909 176.436 174.600 -0.121 0.000 1.033 105 S CA 1.391 59.546 58.200 -0.074 0.000 1.011 105 S CB -0.473 62.702 63.200 -0.041 0.000 0.852 105 S HN 0.314 nan 8.310 nan 0.000 0.457 106 L N 1.853 123.008 121.223 -0.113 0.000 2.012 106 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 106 L C 1.935 178.644 176.870 -0.268 0.000 1.073 106 L CA 1.668 56.413 54.840 -0.159 0.000 0.748 106 L CB -0.612 41.392 42.059 -0.091 0.000 0.891 106 L HN 0.289 nan 8.230 nan 0.000 0.431 107 L N -0.912 120.154 121.223 -0.262 0.000 2.093 107 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 107 L C 2.518 179.153 176.870 -0.392 0.000 1.085 107 L CA 1.298 55.909 54.840 -0.380 0.000 0.755 107 L CB -0.664 41.171 42.059 -0.374 0.000 0.904 107 L HN 0.350 nan 8.230 nan 0.000 0.435 108 E N -0.161 119.861 120.200 -0.298 0.000 2.085 108 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 108 E C 2.283 178.761 176.600 -0.204 0.000 0.994 108 E CA 1.416 57.678 56.400 -0.230 0.000 0.801 108 E CB -0.085 29.519 29.700 -0.161 0.000 0.743 108 E HN 0.270 nan 8.360 nan 0.000 0.453 109 V N 1.380 121.161 119.914 -0.221 0.000 2.358 109 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 109 V C 2.291 178.211 176.094 -0.290 0.000 1.047 109 V CA 1.370 63.540 62.300 -0.217 0.000 1.035 109 V CB -0.367 31.334 31.823 -0.203 0.000 0.658 109 V HN 0.256 nan 8.190 nan 0.000 0.452 110 L N 0.591 121.549 121.223 -0.441 0.000 2.056 110 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 110 L C 2.497 179.187 176.870 -0.300 0.000 1.078 110 L CA 1.949 56.438 54.840 -0.585 0.000 0.749 110 L CB -0.472 40.910 42.059 -1.128 0.000 0.901 110 L HN 0.561 nan 8.230 nan 0.000 0.433 111 S N -1.637 113.956 115.700 -0.179 0.000 2.502 111 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 111 S C 1.585 176.211 174.600 0.044 0.000 1.009 111 S CA 0.397 58.663 58.200 0.109 0.000 0.908 111 S CB 0.791 64.185 63.200 0.324 0.000 0.801 111 S HN 0.482 nan 8.310 nan 0.000 0.505 112 G N 1.177 109.950 108.800 -0.045 0.000 2.184 112 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 112 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 112 G C -0.220 174.669 174.900 -0.019 0.000 0.975 112 G CA 0.387 45.465 45.100 -0.036 0.000 0.642 112 G HN 0.556 nan 8.290 nan 0.000 0.536 113 D N -0.195 120.199 120.400 -0.011 0.000 2.398 113 D HA 0.580 5.220 4.640 -0.000 0.000 0.247 113 D C 0.300 176.568 176.300 -0.054 0.000 1.227 113 D CA 0.384 54.388 54.000 0.006 0.000 0.980 113 D CB 1.210 42.066 40.800 0.094 0.000 1.106 113 D HN 0.086 nan 8.370 nan 0.000 0.493 114 S N 0.021 115.702 115.700 -0.031 0.000 2.596 114 S HA 0.542 5.012 4.470 -0.000 0.000 0.318 114 S C -1.206 173.368 174.600 -0.043 0.000 1.097 114 S CA -0.672 57.501 58.200 -0.045 0.000 1.080 114 S CB 0.058 63.244 63.200 -0.023 0.000 0.991 114 S HN 0.171 nan 8.310 nan 0.000 0.471 115 L N 6.388 127.568 121.223 -0.072 0.000 2.334 115 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 115 L C -1.841 175.016 176.870 -0.023 0.000 1.013 115 L CA -1.819 52.988 54.840 -0.055 0.000 0.816 115 L CB 1.009 42.996 42.059 -0.120 0.000 1.278 115 L HN 0.462 nan 8.230 nan 0.000 0.431 116 P HA 0.269 nan 4.420 nan 0.000 0.272 116 P C -1.196 176.114 177.300 0.017 0.000 1.230 116 P CA -0.468 62.638 63.100 0.010 0.000 0.788 116 P CB 0.644 32.355 31.700 0.018 0.000 0.949 117 R N 0.781 121.298 120.500 0.028 0.000 2.515 117 R HA 0.256 4.596 4.340 -0.000 0.000 0.291 117 R C -0.413 175.915 176.300 0.046 0.000 1.046 117 R CA -0.572 55.558 56.100 0.050 0.000 0.914 117 R CB 1.812 32.175 30.300 0.105 0.000 1.191 117 R HN 0.409 nan 8.270 nan 0.000 0.435 118 E N 2.998 123.217 120.200 0.033 0.000 1.932 118 E HA 0.014 4.363 4.350 -0.000 0.000 0.275 118 E C -0.609 175.995 176.600 0.007 0.000 1.159 118 E CA -0.094 56.325 56.400 0.032 0.000 0.905 118 E CB 0.908 30.657 29.700 0.082 0.000 1.059 118 E HN 0.233 nan 8.360 nan 0.000 0.400 119 K N 2.170 122.565 120.400 -0.008 0.000 2.278 119 K HA 0.233 4.552 4.320 -0.000 0.000 0.289 119 K C 0.040 176.519 176.600 -0.201 0.000 1.080 119 K CA -0.183 56.102 56.287 -0.003 0.000 0.934 119 K CB 0.395 32.897 32.500 0.003 0.000 1.093 119 K HN 0.505 nan 8.250 nan 0.000 0.459 120 G N 2.183 110.835 108.800 -0.246 0.000 3.135 120 G HA2 0.351 4.311 3.960 -0.000 0.000 0.278 120 G HA3 0.351 4.311 3.960 -0.000 0.000 0.278 120 G C -0.162 174.702 174.900 -0.061 0.000 1.302 120 G CA -0.586 44.188 45.100 -0.545 0.000 0.880 120 G HN 0.588 nan 8.290 nan 0.000 0.574 121 R N -1.411 119.155 120.500 0.110 0.000 2.573 121 R HA 0.308 4.648 4.340 -0.000 0.000 0.224 121 R C 0.984 177.392 176.300 0.179 0.000 0.904 121 R CA -0.107 56.073 56.100 0.132 0.000 0.995 121 R CB 0.490 30.842 30.300 0.087 0.000 1.430 121 R HN 0.357 nan 8.270 nan 0.000 0.631 122 M N 0.195 119.966 119.600 0.285 0.000 2.513 122 M HA 0.330 4.810 4.480 -0.000 0.000 0.250 122 M C 1.363 177.748 176.300 0.142 0.000 1.145 122 M CA -0.313 55.093 55.300 0.178 0.000 0.948 122 M CB 0.627 33.313 32.600 0.144 0.000 1.405 122 M HN -0.121 nan 8.290 nan 0.000 0.546 123 R N -0.256 120.292 120.500 0.080 0.000 2.073 123 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 123 R C 1.936 178.257 176.300 0.035 0.000 1.120 123 R CA 1.518 57.643 56.100 0.041 0.000 0.967 123 R CB -0.175 30.124 30.300 -0.002 0.000 0.862 123 R HN 0.538 nan 8.270 nan 0.000 0.436 124 F N 1.064 120.931 119.950 -0.138 0.000 2.154 124 F HA -0.235 4.292 4.527 0.000 0.000 0.301 124 F C 1.665 177.338 175.800 -0.211 0.000 1.087 124 F CA 2.088 59.960 58.000 -0.214 0.000 1.274 124 F CB -0.269 38.528 39.000 -0.339 0.000 1.009 124 F HN 0.220 nan 8.300 nan 0.000 0.485 125 H N -1.474 117.735 119.070 0.231 0.000 2.448 125 H HA -0.004 4.552 4.556 -0.001 0.000 0.292 125 H C 2.222 177.576 175.328 0.043 0.000 1.035 125 H CA 0.923 57.039 56.048 0.114 0.000 1.349 125 H CB -0.031 29.770 29.762 0.065 0.000 1.425 125 H HN 0.110 nan 8.280 nan 0.000 0.539 126 K N 0.774 121.254 120.400 0.133 0.000 1.991 126 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 126 K C 2.021 178.635 176.600 0.024 0.000 1.049 126 K CA 1.397 57.709 56.287 0.041 0.000 0.932 126 K CB -0.240 32.280 32.500 0.033 0.000 0.717 126 K HN 0.204 nan 8.250 nan 0.000 0.441 127 L N 0.810 122.049 121.223 0.026 0.000 2.042 127 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 127 L C 2.704 179.597 176.870 0.037 0.000 1.076 127 L CA 1.232 56.076 54.840 0.006 0.000 0.749 127 L CB -0.436 41.593 42.059 -0.050 0.000 0.893 127 L HN 0.233 nan 8.230 nan 0.000 0.432 128 Q N 0.303 120.157 119.800 0.090 0.000 2.030 128 Q HA -0.204 4.135 4.340 -0.000 0.000 0.204 128 Q C 2.021 178.052 176.000 0.052 0.000 0.986 128 Q CA 1.906 57.770 55.803 0.102 0.000 0.843 128 Q CB -0.140 28.695 28.738 0.163 0.000 0.904 128 Q HN 0.351 nan 8.270 nan 0.000 0.420 129 N N -1.132 117.578 118.700 0.017 0.000 2.120 129 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 129 N C 1.524 177.017 175.510 -0.027 0.000 1.024 129 N CA 1.271 54.294 53.050 -0.044 0.000 0.852 129 N CB -0.229 38.153 38.487 -0.175 0.000 1.003 129 N HN 0.080 nan 8.380 nan 0.000 0.424 130 V N 0.498 120.404 119.914 -0.014 0.000 2.343 130 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 130 V C 2.325 178.432 176.094 0.023 0.000 1.051 130 V CA 1.420 63.722 62.300 0.004 0.000 1.036 130 V CB -0.565 31.262 31.823 0.008 0.000 0.654 130 V HN 0.277 nan 8.190 nan 0.000 0.451 131 Q N 0.205 120.021 119.800 0.027 0.000 2.135 131 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 131 Q C 1.937 177.968 176.000 0.051 0.000 0.981 131 Q CA 1.880 57.705 55.803 0.038 0.000 0.856 131 Q CB -0.485 28.276 28.738 0.040 0.000 0.902 131 Q HN 0.665 nan 8.270 nan 0.000 0.425 132 I N -0.164 120.434 120.570 0.047 0.000 2.163 132 I HA -0.346 3.823 4.170 -0.000 0.000 0.243 132 I C 2.190 178.357 176.117 0.083 0.000 1.085 132 I CA 1.202 62.537 61.300 0.058 0.000 1.347 132 I CB -0.615 37.406 38.000 0.035 0.000 1.044 132 I HN 0.278 nan 8.210 nan 0.000 0.408 133 A N 0.991 123.847 122.820 0.060 0.000 1.877 133 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 133 A C 2.311 179.971 177.584 0.127 0.000 1.186 133 A CA 1.459 53.543 52.037 0.078 0.000 0.620 133 A CB -0.889 18.136 19.000 0.042 0.000 0.822 133 A HN 0.387 nan 8.150 nan 0.000 0.443 134 L N -0.618 120.657 121.223 0.088 0.000 2.046 134 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 134 L C 2.128 179.047 176.870 0.082 0.000 1.077 134 L CA 1.492 56.377 54.840 0.076 0.000 0.747 134 L CB -0.777 41.311 42.059 0.049 0.000 0.896 134 L HN 0.309 nan 8.230 nan 0.000 0.432 135 D N -0.728 119.727 120.400 0.091 0.000 2.117 135 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 135 D C 1.902 178.270 176.300 0.114 0.000 0.987 135 D CA 1.175 55.229 54.000 0.090 0.000 0.829 135 D CB -0.259 40.593 40.800 0.086 0.000 0.961 135 D HN 0.288 nan 8.370 nan 0.000 0.460 136 Y N 1.430 121.753 120.300 0.037 0.000 2.114 136 Y HA -0.241 4.309 4.550 -0.001 0.000 0.282 136 Y C 2.199 178.127 175.900 0.046 0.000 1.165 136 Y CA 1.538 59.663 58.100 0.041 0.000 1.148 136 Y CB -0.338 38.146 38.460 0.039 0.000 0.972 136 Y HN -0.069 nan 8.280 nan 0.000 0.504 137 L N -0.304 120.993 121.223 0.123 0.000 2.017 137 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 137 L C 2.652 179.441 176.870 -0.134 0.000 1.073 137 L CA 1.521 56.344 54.840 -0.029 0.000 0.745 137 L CB -0.561 41.519 42.059 0.034 0.000 0.894 137 L HN 0.138 nan 8.230 nan 0.000 0.432 138 R N -1.000 119.466 120.500 -0.057 0.000 2.096 138 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 138 R C 2.222 178.472 176.300 -0.084 0.000 1.127 138 R CA 1.527 57.587 56.100 -0.067 0.000 0.968 138 R CB -0.485 29.800 30.300 -0.026 0.000 0.861 138 R HN 0.436 nan 8.270 nan 0.000 0.440 139 H N 0.233 119.211 119.070 -0.153 0.000 2.428 139 H HA 0.083 4.638 4.556 -0.001 0.000 0.296 139 H C 1.396 176.597 175.328 -0.211 0.000 1.062 139 H CA 0.858 56.810 56.048 -0.160 0.000 1.350 139 H CB 0.349 30.020 29.762 -0.151 0.000 1.403 139 H HN -0.151 nan 8.280 nan 0.000 0.533 140 R N 0.818 121.220 120.500 -0.163 0.000 2.340 140 R HA -0.034 4.305 4.340 -0.000 0.000 0.215 140 R C 0.041 176.223 176.300 -0.197 0.000 1.017 140 R CA 0.285 56.256 56.100 -0.214 0.000 1.111 140 R CB 0.060 30.141 30.300 -0.366 0.000 1.049 140 R HN 0.537 nan 8.270 nan 0.000 0.490 141 Q N -1.641 118.055 119.800 -0.174 0.000 2.481 141 Q HA -0.146 4.193 4.340 -0.000 0.000 0.258 141 Q C -0.440 175.461 176.000 -0.165 0.000 0.961 141 Q CA 0.763 56.478 55.803 -0.145 0.000 1.121 141 Q CB -2.476 26.202 28.738 -0.099 0.000 1.503 141 Q HN 0.115 nan 8.270 nan 0.000 0.544 142 V N 1.874 121.639 119.914 -0.248 0.000 2.389 142 V HA 0.096 4.216 4.120 -0.000 0.000 0.264 142 V C 0.998 177.005 176.094 -0.144 0.000 1.049 142 V CA 0.001 62.143 62.300 -0.264 0.000 0.932 142 V CB 0.898 32.471 31.823 -0.416 0.000 1.011 142 V HN 0.054 nan 8.190 nan 0.000 0.475 143 K N 5.857 126.198 120.400 -0.099 0.000 2.378 143 K HA 0.330 4.649 4.320 -0.000 0.000 0.288 143 K C -0.622 175.953 176.600 -0.042 0.000 1.057 143 K CA 0.003 56.254 56.287 -0.059 0.000 0.971 143 K CB 0.467 32.943 32.500 -0.040 0.000 0.975 143 K HN 0.541 nan 8.250 nan 0.000 0.475 144 L N 4.534 125.740 121.223 -0.028 0.000 2.335 144 L HA 0.211 4.551 4.340 -0.000 0.000 0.268 144 L C -0.268 176.604 176.870 0.003 0.000 1.037 144 L CA -0.791 54.045 54.840 -0.006 0.000 0.895 144 L CB 1.329 43.388 42.059 -0.001 0.000 1.266 144 L HN 0.343 nan 8.230 nan 0.000 0.439 145 V N 4.308 124.229 119.914 0.011 0.000 2.583 145 V HA 0.237 4.356 4.120 -0.000 0.000 0.287 145 V C 0.948 177.052 176.094 0.017 0.000 1.051 145 V CA 0.143 62.450 62.300 0.012 0.000 1.010 145 V CB 1.022 32.855 31.823 0.016 0.000 0.988 145 V HN 0.982 nan 8.190 nan 0.000 0.478 146 N N 4.013 122.719 118.700 0.010 0.000 2.725 146 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 146 N C -0.656 174.861 175.510 0.013 0.000 1.103 146 N CA 1.384 54.440 53.050 0.010 0.000 0.707 146 N CB -1.078 37.416 38.487 0.012 0.000 1.043 146 N HN 0.678 nan 8.380 nan 0.000 0.553 147 I N 0.901 121.479 120.570 0.014 0.000 2.468 147 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 147 I C 0.390 176.515 176.117 0.012 0.000 1.038 147 I CA -0.584 60.727 61.300 0.018 0.000 1.083 147 I CB 1.506 39.524 38.000 0.030 0.000 1.223 147 I HN -0.113 nan 8.210 nan 0.000 0.443 148 R N 3.443 123.948 120.500 0.007 0.000 2.674 148 R HA 0.299 4.639 4.340 -0.000 0.000 0.266 148 R C 0.989 177.292 176.300 0.004 0.000 1.016 148 R CA -0.697 55.404 56.100 0.002 0.000 1.062 148 R CB 1.042 31.337 30.300 -0.008 0.000 1.142 148 R HN 0.614 nan 8.270 nan 0.000 0.517 149 N N 1.299 119.999 118.700 0.001 0.000 2.223 149 N HA -0.211 4.529 4.740 -0.000 0.000 0.185 149 N C 0.812 176.319 175.510 -0.005 0.000 1.016 149 N CA 1.809 54.860 53.050 0.003 0.000 0.863 149 N CB -0.383 38.105 38.487 0.002 0.000 0.983 149 N HN 0.630 nan 8.380 nan 0.000 0.429 150 D N 0.231 120.620 120.400 -0.018 0.000 2.219 150 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 150 D C 0.805 177.097 176.300 -0.013 0.000 0.970 150 D CA 0.745 54.730 54.000 -0.025 0.000 0.851 150 D CB -0.405 40.370 40.800 -0.042 0.000 0.943 150 D HN 0.131 nan 8.370 nan 0.000 0.488 151 D N 0.615 121.011 120.400 -0.007 0.000 2.117 151 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 151 D C 2.178 178.484 176.300 0.009 0.000 0.987 151 D CA 0.590 54.589 54.000 -0.002 0.000 0.829 151 D CB 0.099 40.900 40.800 0.002 0.000 0.961 151 D HN 0.261 nan 8.370 nan 0.000 0.460 152 I N 0.979 121.560 120.570 0.019 0.000 2.333 152 I HA -0.070 4.100 4.170 -0.000 0.000 0.246 152 I C 2.456 178.592 176.117 0.031 0.000 1.106 152 I CA 0.465 61.786 61.300 0.035 0.000 1.411 152 I CB -1.331 36.694 38.000 0.042 0.000 1.082 152 I HN -0.142 nan 8.210 nan 0.000 0.420 153 A N 0.344 123.174 122.820 0.017 0.000 1.969 153 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 153 A C 1.739 179.331 177.584 0.014 0.000 1.169 153 A CA 1.617 53.662 52.037 0.014 0.000 0.635 153 A CB -0.416 18.584 19.000 0.001 0.000 0.810 153 A HN 0.332 nan 8.150 nan 0.000 0.445 154 D N -1.351 119.053 120.400 0.007 0.000 2.349 154 D HA 0.276 4.916 4.640 -0.000 0.000 0.214 154 D C 1.123 177.428 176.300 0.008 0.000 1.063 154 D CA 0.982 54.984 54.000 0.004 0.000 0.847 154 D CB 0.127 40.922 40.800 -0.009 0.000 0.933 154 D HN 0.534 nan 8.370 nan 0.000 0.513 155 G N 2.117 110.927 108.800 0.018 0.000 2.256 155 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.272 155 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.272 155 G C 0.105 174.991 174.900 -0.023 0.000 1.076 155 G CA -0.246 44.869 45.100 0.025 0.000 0.882 155 G HN 0.260 nan 8.290 nan 0.000 0.497 156 N N 0.518 119.198 118.700 -0.033 0.000 2.427 156 N HA 0.215 4.954 4.740 -0.000 0.000 0.269 156 N C -0.416 175.022 175.510 -0.120 0.000 1.235 156 N CA -1.369 51.637 53.050 -0.074 0.000 0.934 156 N CB 1.167 39.627 38.487 -0.045 0.000 1.121 156 N HN 0.143 nan 8.380 nan 0.000 0.480 157 P HA -0.092 nan 4.420 nan 0.000 0.215 157 P C 1.131 178.261 177.300 -0.283 0.000 1.157 157 P CA 1.156 63.892 63.100 -0.606 0.000 0.863 157 P CB 0.366 31.404 31.700 -1.104 0.000 0.787 158 K N 0.280 120.570 120.400 -0.185 0.000 2.026 158 K HA -0.066 4.253 4.320 -0.000 0.000 0.208 158 K C 2.009 178.615 176.600 0.010 0.000 1.048 158 K CA 1.458 57.707 56.287 -0.064 0.000 0.929 158 K CB -1.377 31.087 32.500 -0.060 0.000 0.713 158 K HN 0.039 nan 8.250 nan 0.000 0.439 159 L N 0.072 121.296 121.223 0.002 0.000 2.191 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 159 L C 2.098 179.017 176.870 0.082 0.000 1.103 159 L CA 1.472 56.336 54.840 0.040 0.000 0.769 159 L CB -0.696 41.375 42.059 0.021 0.000 0.908 159 L HN 0.209 nan 8.230 nan 0.000 0.438 160 T N 0.172 114.779 114.554 0.088 0.000 2.770 160 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 160 T C 2.030 176.872 174.700 0.236 0.000 1.039 160 T CA 0.906 63.099 62.100 0.154 0.000 1.142 160 T CB -0.172 68.810 68.868 0.190 0.000 0.868 160 T HN 0.165 nan 8.240 nan 0.000 0.435 161 L N 0.765 122.151 121.223 0.273 0.000 1.990 161 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 161 L C 2.985 180.101 176.870 0.410 0.000 1.072 161 L CA 1.725 56.794 54.840 0.382 0.000 0.755 161 L CB -1.143 41.060 42.059 0.239 0.000 0.889 161 L HN 0.396 nan 8.230 nan 0.000 0.432 162 G N -0.046 108.914 108.800 0.267 0.000 2.440 162 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 162 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 162 G C 1.551 176.593 174.900 0.237 0.000 1.154 162 G CA 0.970 46.229 45.100 0.264 0.000 0.767 162 G HN 0.267 nan 8.290 nan 0.000 0.552 163 L N 0.730 122.055 121.223 0.171 0.000 2.012 163 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 163 L C 2.563 179.489 176.870 0.094 0.000 1.073 163 L CA 1.499 56.410 54.840 0.118 0.000 0.748 163 L CB -0.398 41.724 42.059 0.105 0.000 0.891 163 L HN 0.114 nan 8.230 nan 0.000 0.431 164 I N -0.882 119.757 120.570 0.115 0.000 2.226 164 I HA -0.339 3.830 4.170 -0.000 0.000 0.245 164 I C 2.413 178.379 176.117 -0.253 0.000 1.100 164 I CA 1.595 62.881 61.300 -0.023 0.000 1.374 164 I CB -1.707 36.308 38.000 0.024 0.000 1.057 164 I HN 0.672 nan 8.210 nan 0.000 0.413 165 W N 2.016 123.128 121.300 -0.314 0.000 2.335 165 W HA -0.278 4.383 4.660 0.002 0.000 0.311 165 W C 2.332 178.717 176.519 -0.224 0.000 1.213 165 W CA 1.906 59.037 57.345 -0.358 0.000 1.274 165 W CB -0.365 29.114 29.460 0.032 0.000 1.148 165 W HN 0.077 nan 8.180 nan 0.000 0.498 166 T N 1.977 116.405 114.554 -0.209 0.000 2.665 166 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 166 T C 1.790 176.347 174.700 -0.239 0.000 1.035 166 T CA 2.408 64.349 62.100 -0.264 0.000 1.151 166 T CB -0.488 68.341 68.868 -0.065 0.000 0.862 166 T HN 0.171 nan 8.240 nan 0.000 0.438 167 I N 0.249 120.753 120.570 -0.111 0.000 2.226 167 I HA -0.147 4.022 4.170 -0.000 0.000 0.245 167 I C 2.183 178.322 176.117 0.037 0.000 1.100 167 I CA 1.268 62.629 61.300 0.103 0.000 1.374 167 I CB -0.346 37.755 38.000 0.168 0.000 1.057 167 I HN 0.264 nan 8.210 nan 0.000 0.413 168 I N 0.228 120.528 120.570 -0.451 0.000 2.202 168 I HA -0.302 3.867 4.170 -0.000 0.000 0.242 168 I C 2.526 178.312 176.117 -0.551 0.000 1.091 168 I CA 1.296 62.152 61.300 -0.740 0.000 1.368 168 I CB -0.277 36.984 38.000 -1.232 0.000 1.058 168 I HN 0.194 nan 8.210 nan 0.000 0.410 169 L N 0.147 120.886 121.223 -0.806 0.000 1.978 169 L HA -0.351 3.989 4.340 -0.000 0.000 0.218 169 L C 2.852 179.514 176.870 -0.347 0.000 1.075 169 L CA 1.846 56.275 54.840 -0.684 0.000 0.767 169 L CB -0.798 40.791 42.059 -0.783 0.000 0.890 169 L HN 0.434 nan 8.230 nan 0.000 0.434 170 H N -0.959 117.896 119.070 -0.357 0.000 2.357 170 H HA -0.177 4.379 4.556 -0.001 0.000 0.301 170 H C 2.091 177.170 175.328 -0.415 0.000 1.082 170 H CA 2.077 57.894 56.048 -0.385 0.000 1.342 170 H CB 0.139 29.625 29.762 -0.461 0.000 1.389 170 H HN 0.274 nan 8.280 nan 0.000 0.511 171 F N -0.220 119.676 119.950 -0.090 0.000 2.446 171 F HA 0.070 4.596 4.527 -0.001 0.000 0.292 171 F C 2.851 178.619 175.800 -0.054 0.000 1.096 171 F CA 0.673 58.633 58.000 -0.066 0.000 1.438 171 F CB 0.148 39.190 39.000 0.070 0.000 1.107 171 F HN 0.163 nan 8.300 nan 0.000 0.546 172 Q N -0.103 119.766 119.800 0.114 0.000 2.511 172 Q HA 0.178 4.518 4.340 -0.000 0.000 0.236 172 Q C 1.733 177.703 176.000 -0.050 0.000 0.893 172 Q CA 0.571 56.429 55.803 0.092 0.000 0.947 172 Q CB 0.330 29.203 28.738 0.226 0.000 1.110 172 Q HN 0.378 nan 8.270 nan 0.000 0.591 173 I N 0.838 121.309 120.570 -0.165 0.000 3.427 173 I HA -0.016 4.154 4.170 -0.000 0.000 0.288 173 I C 1.868 177.863 176.117 -0.204 0.000 1.249 173 I CA 0.688 61.863 61.300 -0.208 0.000 1.421 173 I CB 0.308 38.137 38.000 -0.283 0.000 1.086 173 I HN 0.191 nan 8.210 nan 0.000 0.448 174 S N 0.136 115.711 115.700 -0.209 0.000 2.478 174 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 174 S C 1.173 175.673 174.600 -0.167 0.000 1.008 174 S CA 0.481 58.562 58.200 -0.198 0.000 0.928 174 S CB -0.458 62.597 63.200 -0.242 0.000 0.781 174 S HN 0.497 nan 8.310 nan 0.000 0.518 175 D N 1.673 121.986 120.400 -0.145 0.000 2.413 175 D HA 0.151 4.791 4.640 -0.000 0.000 0.237 175 D C 0.243 176.509 176.300 -0.057 0.000 1.171 175 D CA -0.447 53.499 54.000 -0.090 0.000 0.839 175 D CB -0.439 40.326 40.800 -0.058 0.000 0.950 175 D HN 0.276 nan 8.370 nan 0.000 0.499 176 I N 0.615 121.087 120.570 -0.163 0.000 2.696 176 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 176 I C 0.500 176.524 176.117 -0.154 0.000 1.129 176 I CA 0.001 61.096 61.300 -0.340 0.000 1.410 176 I CB 0.277 37.960 38.000 -0.527 0.000 1.399 176 I HN 0.132 nan 8.210 nan 0.000 0.579 177 Q N 4.919 124.675 119.800 -0.074 0.000 2.275 177 Q HA 0.538 4.878 4.340 -0.000 0.000 0.266 177 Q C -1.211 174.860 176.000 0.119 0.000 1.002 177 Q CA -0.500 55.338 55.803 0.059 0.000 0.761 177 Q CB 2.862 31.673 28.738 0.122 0.000 1.255 177 Q HN 0.426 nan 8.270 nan 0.000 0.446 178 V N 0.912 120.886 119.914 0.101 0.000 2.735 178 V HA 0.514 4.633 4.120 -0.000 0.000 0.310 178 V C 0.330 176.501 176.094 0.129 0.000 1.061 178 V CA -1.010 61.389 62.300 0.166 0.000 0.913 178 V CB 1.934 33.858 31.823 0.168 0.000 1.005 178 V HN 0.822 nan 8.190 nan 0.000 0.428 179 S N 1.810 117.594 115.700 0.140 0.000 2.562 179 S HA 0.468 4.938 4.470 -0.000 0.000 0.281 179 S C 1.011 175.661 174.600 0.083 0.000 1.333 179 S CA 0.306 58.566 58.200 0.101 0.000 1.052 179 S CB 0.761 64.020 63.200 0.098 0.000 0.884 179 S HN 2.559 nan 8.310 nan 0.000 0.506 180 G N 2.172 111.009 108.800 0.063 0.000 2.350 180 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.298 180 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.298 180 G C -0.185 174.747 174.900 0.053 0.000 1.037 180 G CA 0.462 45.593 45.100 0.052 0.000 1.074 180 G HN 1.231 nan 8.290 nan 0.000 0.511 181 Q N -1.248 118.582 119.800 0.050 0.000 2.576 181 Q HA 0.865 5.205 4.340 -0.000 0.000 0.249 181 Q C -0.206 175.814 176.000 0.034 0.000 1.041 181 Q CA -0.733 55.098 55.803 0.046 0.000 0.928 181 Q CB 1.642 30.408 28.738 0.047 0.000 1.302 181 Q HN 0.363 nan 8.270 nan 0.000 0.504 182 S N 0.087 115.804 115.700 0.029 0.000 2.546 182 S HA 0.156 4.626 4.470 -0.000 0.000 0.274 182 S C -0.149 174.461 174.600 0.016 0.000 1.121 182 S CA -0.781 57.432 58.200 0.022 0.000 0.887 182 S CB 1.642 64.856 63.200 0.022 0.000 1.094 182 S HN 0.706 nan 8.310 nan 0.000 0.474 183 E N 1.241 121.447 120.200 0.011 0.000 2.516 183 E HA -0.123 4.226 4.350 -0.000 0.000 0.199 183 E C 0.212 176.815 176.600 0.005 0.000 1.069 183 E CA 0.765 57.167 56.400 0.004 0.000 0.876 183 E CB -0.426 29.274 29.700 0.000 0.000 0.843 183 E HN 0.752 nan 8.360 nan 0.000 0.530 184 D N 0.114 120.520 120.400 0.011 0.000 2.350 184 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 184 D C 0.686 176.997 176.300 0.019 0.000 1.031 184 D CA 0.007 54.015 54.000 0.013 0.000 0.861 184 D CB -0.157 40.651 40.800 0.014 0.000 0.926 184 D HN 0.058 nan 8.370 nan 0.000 0.520 185 M N 1.626 121.238 119.600 0.021 0.000 2.185 185 M HA 0.205 4.685 4.480 -0.000 0.000 0.357 185 M C 0.362 176.677 176.300 0.025 0.000 1.260 185 M CA -0.367 54.952 55.300 0.030 0.000 1.124 185 M CB 1.332 33.953 32.600 0.036 0.000 1.600 185 M HN -0.012 nan 8.290 nan 0.000 0.467 186 T N 0.174 114.750 114.554 0.036 0.000 2.813 186 T HA 0.327 4.676 4.350 -0.000 0.000 0.297 186 T C 1.266 175.980 174.700 0.024 0.000 1.036 186 T CA -0.307 61.812 62.100 0.031 0.000 1.044 186 T CB 1.012 69.912 68.868 0.053 0.000 0.993 186 T HN 0.721 nan 8.240 nan 0.000 0.535 187 A N 1.085 123.902 122.820 -0.006 0.000 1.917 187 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 187 A C 2.361 179.947 177.584 0.003 0.000 1.182 187 A CA 2.164 54.177 52.037 -0.039 0.000 0.633 187 A CB -1.006 17.939 19.000 -0.091 0.000 0.819 187 A HN 1.006 nan 8.150 nan 0.000 0.448 188 K N -0.229 120.205 120.400 0.057 0.000 2.032 188 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 188 K C 1.922 178.672 176.600 0.250 0.000 1.048 188 K CA 1.870 58.246 56.287 0.149 0.000 0.927 188 K CB -0.233 32.377 32.500 0.184 0.000 0.712 188 K HN 0.635 nan 8.250 nan 0.000 0.441 189 E N 0.222 120.526 120.200 0.172 0.000 2.153 189 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 189 E C 1.931 178.623 176.600 0.152 0.000 0.988 189 E CA 1.243 57.738 56.400 0.159 0.000 0.811 189 E CB 0.102 29.864 29.700 0.102 0.000 0.746 189 E HN 0.315 nan 8.360 nan 0.000 0.466 190 K N 0.325 120.792 120.400 0.112 0.000 2.103 190 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 190 K C 2.130 178.818 176.600 0.147 0.000 1.052 190 K CA 0.589 56.930 56.287 0.090 0.000 0.945 190 K CB -0.078 32.425 32.500 0.005 0.000 0.722 190 K HN 0.032 nan 8.250 nan 0.000 0.443 191 L N 1.301 122.627 121.223 0.171 0.000 2.093 191 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 191 L C 2.049 179.287 176.870 0.613 0.000 1.085 191 L CA 1.243 56.261 54.840 0.296 0.000 0.755 191 L CB -0.396 41.773 42.059 0.183 0.000 0.904 191 L HN 0.070 nan 8.230 nan 0.000 0.435 192 L N -1.344 120.215 121.223 0.560 0.000 2.056 192 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 192 L C 2.295 179.276 176.870 0.185 0.000 1.078 192 L CA 1.519 56.502 54.840 0.238 0.000 0.749 192 L CB -0.596 41.470 42.059 0.011 0.000 0.901 192 L HN 0.335 nan 8.230 nan 0.000 0.433 193 L N -1.256 120.085 121.223 0.196 0.000 2.017 193 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 193 L C 2.205 179.197 176.870 0.202 0.000 1.073 193 L CA 2.029 56.961 54.840 0.153 0.000 0.745 193 L CB -1.045 41.096 42.059 0.137 0.000 0.894 193 L HN 0.557 nan 8.230 nan 0.000 0.432 194 W N 0.194 121.554 121.300 0.101 0.000 2.315 194 W HA -0.277 4.382 4.660 -0.001 0.000 0.323 194 W C 2.664 179.284 176.519 0.168 0.000 1.233 194 W CA 2.587 60.010 57.345 0.130 0.000 1.267 194 W CB -0.687 28.837 29.460 0.107 0.000 1.160 194 W HN 0.161 nan 8.180 nan 0.000 0.474 195 S N 0.335 116.202 115.700 0.278 0.000 2.365 195 S HA -0.343 4.127 4.470 -0.000 0.000 0.225 195 S C 1.637 176.174 174.600 -0.106 0.000 1.039 195 S CA 1.960 60.206 58.200 0.076 0.000 1.033 195 S CB -0.752 62.720 63.200 0.452 0.000 0.887 195 S HN 0.485 nan 8.310 nan 0.000 0.447 196 Q N 0.430 120.204 119.800 -0.043 0.000 2.084 196 Q HA -0.047 4.292 4.340 -0.000 0.000 0.202 196 Q C 2.465 178.420 176.000 -0.075 0.000 0.978 196 Q CA 1.116 56.875 55.803 -0.073 0.000 0.844 196 Q CB -0.142 28.573 28.738 -0.039 0.000 0.898 196 Q HN 0.433 nan 8.270 nan 0.000 0.426 197 R N -0.380 120.073 120.500 -0.078 0.000 2.092 197 R HA -0.038 4.301 4.340 -0.000 0.000 0.231 197 R C 2.190 178.425 176.300 -0.109 0.000 1.119 197 R CA 0.984 57.044 56.100 -0.067 0.000 0.970 197 R CB -0.054 30.230 30.300 -0.026 0.000 0.864 197 R HN 0.289 nan 8.270 nan 0.000 0.440 198 M N 0.347 119.790 119.600 -0.262 0.000 2.132 198 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 198 M C 2.191 178.473 176.300 -0.029 0.000 1.065 198 M CA 1.424 56.576 55.300 -0.246 0.000 1.122 198 M CB -0.593 31.670 32.600 -0.562 0.000 1.365 198 M HN 0.089 nan 8.290 nan 0.000 0.411 199 V N -2.250 117.629 119.914 -0.058 0.000 3.596 199 V HA 0.192 4.312 4.120 -0.000 0.000 0.289 199 V C 0.712 176.920 176.094 0.190 0.000 1.336 199 V CA -0.290 62.039 62.300 0.049 0.000 1.137 199 V CB -1.069 30.662 31.823 -0.153 0.000 0.966 199 V HN 0.316 nan 8.190 nan 0.000 0.428 200 E N 0.945 121.204 120.200 0.098 0.000 2.414 200 E HA 0.360 4.710 4.350 -0.000 0.000 0.263 200 E C 1.448 178.079 176.600 0.052 0.000 1.000 200 E CA 1.084 57.518 56.400 0.057 0.000 0.914 200 E CB 0.435 30.144 29.700 0.015 0.000 0.948 200 E HN 0.636 nan 8.360 nan 0.000 0.444 201 G N 3.540 112.343 108.800 0.005 0.000 2.336 201 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.233 201 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.233 201 G C -0.252 174.582 174.900 -0.110 0.000 1.053 201 G CA 0.247 45.299 45.100 -0.080 0.000 0.625 201 G HN 0.605 nan 8.290 nan 0.000 0.511 202 Y N 2.734 123.040 120.300 0.009 0.000 2.650 202 Y HA 0.353 4.903 4.550 0.000 0.000 0.331 202 Y C 1.428 177.356 175.900 0.046 0.000 1.165 202 Y CA 0.287 58.413 58.100 0.043 0.000 1.473 202 Y CB 0.399 38.880 38.460 0.034 0.000 1.224 202 Y HN 0.312 nan 8.280 nan 0.000 0.533 203 Q N 2.069 121.962 119.800 0.155 0.000 2.269 203 Q HA 0.054 4.394 4.340 -0.000 0.000 0.300 203 Q C 1.241 177.290 176.000 0.081 0.000 1.070 203 Q CA 1.100 56.926 55.803 0.039 0.000 0.957 203 Q CB 0.343 29.020 28.738 -0.103 0.000 1.131 203 Q HN 1.112 nan 8.270 nan 0.000 0.377 204 G N 2.155 110.973 108.800 0.030 0.000 2.189 204 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.267 204 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.267 204 G C -0.200 174.724 174.900 0.040 0.000 0.975 204 G CA 0.003 45.119 45.100 0.027 0.000 0.644 204 G HN 0.413 nan 8.290 nan 0.000 0.537 205 L N -0.010 121.250 121.223 0.062 0.000 2.350 205 L HA 0.822 5.162 4.340 -0.000 0.000 0.275 205 L C 0.642 177.472 176.870 -0.067 0.000 1.099 205 L CA -0.249 54.583 54.840 -0.013 0.000 0.808 205 L CB 1.519 43.577 42.059 -0.001 0.000 1.149 205 L HN 0.389 nan 8.230 nan 0.000 0.442 206 R N 1.811 122.222 120.500 -0.148 0.000 2.536 206 R HA 0.441 4.781 4.340 -0.000 0.000 0.269 206 R C -1.912 174.235 176.300 -0.256 0.000 1.113 206 R CA -0.479 55.527 56.100 -0.156 0.000 0.948 206 R CB 1.273 31.508 30.300 -0.109 0.000 1.237 206 R HN 0.682 nan 8.270 nan 0.000 0.441 207 C N 4.871 124.017 119.300 -0.256 0.000 2.335 207 C HA 0.485 4.944 4.460 -0.000 0.000 0.318 207 C C 0.023 174.874 174.990 -0.231 0.000 1.150 207 C CA -0.516 58.296 59.018 -0.344 0.000 1.466 207 C CB 0.115 27.625 27.740 -0.384 0.000 2.024 207 C HN 0.897 nan 8.230 nan 0.000 0.429 208 D N 2.800 123.079 120.400 -0.202 0.000 2.388 208 D HA 0.114 4.754 4.640 -0.000 0.000 0.208 208 D C 0.425 176.654 176.300 -0.117 0.000 1.035 208 D CA 0.788 54.711 54.000 -0.128 0.000 0.875 208 D CB 0.485 41.232 40.800 -0.088 0.000 0.984 208 D HN 0.852 nan 8.370 nan 0.000 0.508 209 N N -1.444 117.181 118.700 -0.125 0.000 3.344 209 N HA 0.228 4.968 4.740 -0.000 0.000 0.296 209 N C -1.160 174.355 175.510 0.010 0.000 1.571 209 N CA -0.696 52.319 53.050 -0.059 0.000 0.844 209 N CB 0.140 38.657 38.487 0.049 0.000 1.718 209 N HN -0.296 nan 8.380 nan 0.000 0.589 210 F N -0.549 119.582 119.950 0.302 0.000 2.850 210 F HA 0.398 4.924 4.527 -0.001 0.000 0.306 210 F C 0.989 176.914 175.800 0.208 0.000 1.162 210 F CA -0.093 58.083 58.000 0.292 0.000 1.327 210 F CB -0.260 38.804 39.000 0.106 0.000 0.953 210 F HN 0.798 nan 8.300 nan 0.000 0.507 211 T N -4.903 109.901 114.554 0.415 0.000 2.977 211 T HA 0.066 4.416 4.350 -0.000 0.000 0.152 211 T C 1.995 176.863 174.700 0.279 0.000 0.867 211 T CA 0.637 62.905 62.100 0.280 0.000 0.917 211 T CB -0.473 68.494 68.868 0.164 0.000 2.051 211 T HN -0.044 nan 8.240 nan 0.000 0.350 212 S N 1.742 117.539 115.700 0.162 0.000 2.400 212 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 212 S C 2.233 176.871 174.600 0.062 0.000 1.025 212 S CA 1.715 59.977 58.200 0.102 0.000 0.993 212 S CB -1.340 61.891 63.200 0.051 0.000 0.808 212 S HN 0.464 nan 8.310 nan 0.000 0.478 213 S N 0.540 116.252 115.700 0.021 0.000 2.419 213 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 213 S C 0.699 175.071 174.600 -0.380 0.000 1.019 213 S CA 1.324 59.387 58.200 -0.227 0.000 0.982 213 S CB -0.446 62.519 63.200 -0.393 0.000 0.789 213 S HN 0.871 nan 8.310 nan 0.000 0.490 214 W N 0.984 122.238 121.300 -0.076 0.000 3.220 214 W HA 0.393 5.053 4.660 -0.001 0.000 0.328 214 W C 1.883 178.389 176.519 -0.021 0.000 1.205 214 W CA -0.912 56.343 57.345 -0.151 0.000 1.773 214 W CB -0.187 29.161 29.460 -0.187 0.000 1.086 214 W HN 0.140 nan 8.180 nan 0.000 0.622 215 R N 1.776 122.378 120.500 0.170 0.000 2.091 215 R HA -0.206 4.133 4.340 -0.000 0.000 0.238 215 R C 1.373 177.739 176.300 0.110 0.000 1.136 215 R CA 2.404 58.593 56.100 0.149 0.000 0.959 215 R CB -0.437 29.919 30.300 0.094 0.000 0.856 215 R HN 0.198 nan 8.270 nan 0.000 0.437 216 D N -1.710 118.719 120.400 0.047 0.000 2.340 216 D HA 0.088 4.727 4.640 -0.000 0.000 0.220 216 D C 1.112 177.424 176.300 0.019 0.000 1.039 216 D CA 0.740 54.752 54.000 0.020 0.000 0.866 216 D CB 0.294 41.087 40.800 -0.013 0.000 0.913 216 D HN 0.442 nan 8.370 nan 0.000 0.523 217 G N 0.706 109.551 108.800 0.076 0.000 2.184 217 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.264 217 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.264 217 G C 1.302 176.226 174.900 0.039 0.000 0.975 217 G CA 0.437 45.622 45.100 0.142 0.000 0.642 217 G HN 0.434 nan 8.290 nan 0.000 0.536 218 R N -0.252 120.196 120.500 -0.086 0.000 2.073 218 R HA 0.221 4.561 4.340 -0.000 0.000 0.229 218 R C 2.650 178.812 176.300 -0.231 0.000 1.120 218 R CA 1.300 57.290 56.100 -0.183 0.000 0.967 218 R CB -0.340 29.831 30.300 -0.215 0.000 0.862 218 R HN 0.480 nan 8.270 nan 0.000 0.436 219 L N -0.198 120.835 121.223 -0.317 0.000 2.079 219 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 219 L C 2.146 178.946 176.870 -0.115 0.000 1.081 219 L CA 1.264 55.847 54.840 -0.428 0.000 0.752 219 L CB -0.446 41.013 42.059 -1.000 0.000 0.896 219 L HN 0.083 nan 8.230 nan 0.000 0.433 220 F N 0.388 120.447 119.950 0.181 0.000 2.102 220 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 220 F C 2.562 178.435 175.800 0.123 0.000 1.105 220 F CA 1.182 59.364 58.000 0.303 0.000 1.239 220 F CB -0.839 38.344 39.000 0.305 0.000 0.991 220 F HN 0.150 nan 8.300 nan 0.000 0.474 221 N N 0.116 118.925 118.700 0.181 0.000 2.120 221 N HA -0.144 4.595 4.740 -0.000 0.000 0.188 221 N C 2.041 177.530 175.510 -0.036 0.000 1.024 221 N CA 1.363 54.442 53.050 0.048 0.000 0.852 221 N CB -0.451 38.002 38.487 -0.056 0.000 1.003 221 N HN 0.264 nan 8.380 nan 0.000 0.424 222 A N 1.522 124.210 122.820 -0.221 0.000 1.933 222 A HA -0.063 4.256 4.320 -0.000 0.000 0.218 222 A C 2.289 179.701 177.584 -0.287 0.000 1.175 222 A CA 0.801 52.514 52.037 -0.540 0.000 0.628 222 A CB -0.535 17.911 19.000 -0.924 0.000 0.814 222 A HN 0.174 nan 8.150 nan 0.000 0.444 223 I N -0.436 120.084 120.570 -0.084 0.000 2.179 223 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 223 I C 2.275 178.480 176.117 0.146 0.000 1.088 223 I CA 1.445 62.767 61.300 0.036 0.000 1.357 223 I CB -0.342 37.760 38.000 0.170 0.000 1.051 223 I HN 0.291 nan 8.210 nan 0.000 0.409 224 I N -0.144 120.541 120.570 0.191 0.000 2.286 224 I HA -0.347 3.823 4.170 -0.000 0.000 0.248 224 I C 2.688 178.927 176.117 0.204 0.000 1.115 224 I CA 1.293 62.719 61.300 0.211 0.000 1.392 224 I CB -0.680 37.442 38.000 0.202 0.000 1.065 224 I HN 0.365 nan 8.210 nan 0.000 0.418 225 H N 1.630 120.751 119.070 0.085 0.000 2.321 225 H HA -0.224 4.331 4.556 -0.001 0.000 0.300 225 H C 2.403 177.836 175.328 0.175 0.000 1.087 225 H CA 2.103 58.218 56.048 0.111 0.000 1.319 225 H CB 0.090 29.906 29.762 0.090 0.000 1.379 225 H HN 0.140 nan 8.280 nan 0.000 0.501 226 R N 0.022 120.664 120.500 0.238 0.000 2.139 226 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 226 R C 2.562 178.934 176.300 0.120 0.000 1.145 226 R CA 2.008 58.238 56.100 0.216 0.000 0.976 226 R CB -0.893 29.555 30.300 0.247 0.000 0.866 226 R HN 0.498 nan 8.270 nan 0.000 0.449 227 H N -0.416 118.684 119.070 0.051 0.000 2.415 227 H HA 0.142 4.698 4.556 -0.000 0.000 0.297 227 H C -0.212 175.118 175.328 0.003 0.000 1.048 227 H CA 0.944 57.023 56.048 0.051 0.000 1.365 227 H CB 0.487 30.308 29.762 0.098 0.000 1.421 227 H HN 0.062 nan 8.280 nan 0.000 0.533 228 K N 0.506 120.890 120.400 -0.026 0.000 2.865 228 K HA 0.197 4.517 4.320 -0.000 0.000 0.215 228 K C -2.461 174.067 176.600 -0.121 0.000 1.120 228 K CA -1.530 54.701 56.287 -0.093 0.000 1.037 228 K CB 2.245 34.745 32.500 0.001 0.000 1.233 228 K HN 0.069 nan 8.250 nan 0.000 0.577 229 P HA -0.166 nan 4.420 nan 0.000 0.218 229 P C 1.001 178.275 177.300 -0.043 0.000 1.146 229 P CA 1.027 63.856 63.100 -0.452 0.000 0.820 229 P CB 0.304 31.802 31.700 -0.336 0.000 0.778 230 L N -1.842 119.371 121.223 -0.017 0.000 2.376 230 L HA -0.061 4.279 4.340 -0.000 0.000 0.219 230 L C 2.029 178.937 176.870 0.062 0.000 1.133 230 L CA 0.796 55.656 54.840 0.034 0.000 0.816 230 L CB -0.484 41.584 42.059 0.015 0.000 0.933 230 L HN 0.034 nan 8.230 nan 0.000 0.449 231 L N -0.580 120.686 121.223 0.072 0.000 2.375 231 L HA 0.079 4.419 4.340 -0.000 0.000 0.215 231 L C 0.404 177.341 176.870 0.112 0.000 1.108 231 L CA 0.345 55.237 54.840 0.088 0.000 0.830 231 L CB 0.287 42.402 42.059 0.095 0.000 0.959 231 L HN 0.086 nan 8.230 nan 0.000 0.457 232 I N -0.383 120.290 120.570 0.170 0.000 2.498 232 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 232 I C -0.887 175.332 176.117 0.170 0.000 1.032 232 I CA -0.473 60.930 61.300 0.172 0.000 1.073 232 I CB 1.844 39.968 38.000 0.207 0.000 1.251 232 I HN -0.155 nan 8.210 nan 0.000 0.426 233 D N 6.727 127.174 120.400 0.078 0.000 2.518 233 D HA 0.198 4.838 4.640 -0.000 0.000 0.230 233 D C 1.075 177.371 176.300 -0.007 0.000 1.138 233 D CA -0.399 53.631 54.000 0.050 0.000 0.964 233 D CB 0.781 41.607 40.800 0.045 0.000 1.011 233 D HN 0.243 nan 8.370 nan 0.000 0.517 234 M N 1.627 121.185 119.600 -0.070 0.000 2.202 234 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 234 M C 1.757 178.060 176.300 0.005 0.000 1.063 234 M CA 0.779 55.994 55.300 -0.141 0.000 1.097 234 M CB -0.958 31.524 32.600 -0.196 0.000 1.382 234 M HN 0.473 nan 8.290 nan 0.000 0.413 235 N N 0.972 119.730 118.700 0.095 0.000 2.061 235 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 235 N C 1.679 177.267 175.510 0.131 0.000 1.030 235 N CA 1.616 54.763 53.050 0.161 0.000 0.856 235 N CB -0.121 38.420 38.487 0.091 0.000 1.023 235 N HN 0.422 nan 8.380 nan 0.000 0.424 236 K N 0.349 120.783 120.400 0.055 0.000 2.155 236 K HA 0.011 4.330 4.320 -0.000 0.000 0.203 236 K C 1.999 178.600 176.600 0.000 0.000 1.052 236 K CA 0.396 56.703 56.287 0.033 0.000 0.948 236 K CB 0.162 32.674 32.500 0.020 0.000 0.728 236 K HN -0.018 nan 8.250 nan 0.000 0.448 237 V N 0.834 120.708 119.914 -0.067 0.000 2.380 237 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 237 V C 1.628 177.624 176.094 -0.163 0.000 1.063 237 V CA 1.658 63.859 62.300 -0.165 0.000 1.055 237 V CB -0.588 31.049 31.823 -0.310 0.000 0.657 237 V HN 0.318 nan 8.190 nan 0.000 0.455 238 Y N -0.097 120.190 120.300 -0.022 0.000 2.583 238 Y HA 0.048 4.598 4.550 -0.000 0.000 0.293 238 Y C 2.295 178.186 175.900 -0.016 0.000 1.157 238 Y CA 0.732 58.819 58.100 -0.021 0.000 1.315 238 Y CB -0.141 38.308 38.460 -0.018 0.000 1.021 238 Y HN 0.180 nan 8.280 nan 0.000 0.536 239 R N -0.944 119.621 120.500 0.108 0.000 2.509 239 R HA 0.177 4.516 4.340 -0.000 0.000 0.297 239 R C 0.031 176.351 176.300 0.033 0.000 0.951 239 R CA -0.026 56.115 56.100 0.067 0.000 1.103 239 R CB 0.589 30.925 30.300 0.059 0.000 1.283 239 R HN 0.262 nan 8.270 nan 0.000 0.534 240 Q N 0.704 120.514 119.800 0.016 0.000 2.215 240 Q HA 0.219 4.559 4.340 -0.000 0.000 0.256 240 Q C -0.044 175.955 176.000 -0.002 0.000 0.972 240 Q CA -0.499 55.304 55.803 0.001 0.000 0.889 240 Q CB 1.783 30.512 28.738 -0.015 0.000 1.281 240 Q HN 0.048 nan 8.270 nan 0.000 0.456 241 T N -1.151 113.402 114.554 -0.002 0.000 2.860 241 T HA 0.088 4.438 4.350 -0.000 0.000 0.299 241 T C 0.903 175.599 174.700 -0.006 0.000 1.045 241 T CA -0.667 61.433 62.100 0.000 0.000 1.071 241 T CB 0.488 69.357 68.868 0.003 0.000 0.985 241 T HN 0.443 nan 8.240 nan 0.000 0.537 242 N N 0.758 119.459 118.700 0.001 0.000 2.060 242 N HA -0.099 4.641 4.740 -0.000 0.000 0.195 242 N C 1.776 177.284 175.510 -0.004 0.000 1.028 242 N CA 1.252 54.305 53.050 0.005 0.000 0.861 242 N CB -0.760 37.741 38.487 0.023 0.000 1.029 242 N HN 0.598 nan 8.380 nan 0.000 0.428 243 L N 1.035 122.257 121.223 -0.001 0.000 2.005 243 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 243 L C 2.202 179.053 176.870 -0.032 0.000 1.072 243 L CA 1.203 56.039 54.840 -0.007 0.000 0.744 243 L CB -0.452 41.611 42.059 0.007 0.000 0.895 243 L HN 0.204 nan 8.230 nan 0.000 0.433 244 E N 0.056 120.241 120.200 -0.024 0.000 2.065 244 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 244 E C 1.989 178.555 176.600 -0.057 0.000 1.016 244 E CA 1.577 57.959 56.400 -0.030 0.000 0.818 244 E CB -0.150 29.540 29.700 -0.017 0.000 0.749 244 E HN 0.423 nan 8.360 nan 0.000 0.453 245 N N 0.541 119.204 118.700 -0.063 0.000 2.084 245 N HA -0.136 4.603 4.740 -0.000 0.000 0.190 245 N C 1.996 177.411 175.510 -0.158 0.000 1.030 245 N CA 0.878 53.877 53.050 -0.084 0.000 0.849 245 N CB -0.325 38.122 38.487 -0.066 0.000 1.012 245 N HN 0.121 nan 8.380 nan 0.000 0.423 246 L N 0.819 121.920 121.223 -0.203 0.000 1.971 246 L HA -0.236 4.103 4.340 -0.000 0.000 0.215 246 L C 2.211 178.650 176.870 -0.720 0.000 1.072 246 L CA 1.645 56.174 54.840 -0.518 0.000 0.758 246 L CB -0.615 41.257 42.059 -0.312 0.000 0.889 246 L HN 0.129 nan 8.230 nan 0.000 0.433 247 D N -0.585 119.637 120.400 -0.297 0.000 2.116 247 D HA -0.266 4.374 4.640 -0.000 0.000 0.193 247 D C 2.191 178.429 176.300 -0.103 0.000 0.998 247 D CA 1.513 55.437 54.000 -0.127 0.000 0.836 247 D CB -0.031 40.751 40.800 -0.031 0.000 0.951 247 D HN 0.238 nan 8.370 nan 0.000 0.449 248 Q N -0.421 119.319 119.800 -0.100 0.000 2.045 248 Q HA -0.248 4.091 4.340 -0.000 0.000 0.206 248 Q C 2.138 178.118 176.000 -0.034 0.000 0.991 248 Q CA 1.975 57.750 55.803 -0.046 0.000 0.851 248 Q CB -0.339 28.376 28.738 -0.039 0.000 0.911 248 Q HN 0.363 nan 8.270 nan 0.000 0.418 249 A N 0.500 123.257 122.820 -0.105 0.000 1.859 249 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 249 A C 1.778 179.417 177.584 0.092 0.000 1.198 249 A CA 1.840 53.857 52.037 -0.033 0.000 0.629 249 A CB -1.167 17.780 19.000 -0.088 0.000 0.830 249 A HN 0.481 nan 8.150 nan 0.000 0.446 250 F N 0.382 120.322 119.950 -0.017 0.000 2.126 250 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 250 F C 2.998 178.815 175.800 0.028 0.000 1.096 250 F CA 0.963 58.947 58.000 -0.025 0.000 1.255 250 F CB -1.348 37.556 39.000 -0.160 0.000 0.997 250 F HN 0.290 nan 8.300 nan 0.000 0.479 251 S N 0.130 115.943 115.700 0.189 0.000 2.348 251 S HA -0.129 4.340 4.470 -0.000 0.000 0.221 251 S C 2.292 176.957 174.600 0.108 0.000 1.033 251 S CA 1.498 59.770 58.200 0.120 0.000 1.010 251 S CB -0.614 62.631 63.200 0.074 0.000 0.891 251 S HN 0.073 nan 8.310 nan 0.000 0.442 252 V N 2.448 122.425 119.914 0.104 0.000 2.255 252 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 252 V C 2.936 179.101 176.094 0.118 0.000 1.051 252 V CA 1.903 64.264 62.300 0.101 0.000 1.018 252 V CB -1.516 30.366 31.823 0.098 0.000 0.641 252 V HN 0.631 nan 8.190 nan 0.000 0.445 253 A N -0.564 122.349 122.820 0.156 0.000 1.948 253 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 253 A C 2.306 179.959 177.584 0.115 0.000 1.177 253 A CA 2.286 54.414 52.037 0.151 0.000 0.636 253 A CB -0.505 18.624 19.000 0.215 0.000 0.815 253 A HN 0.689 nan 8.150 nan 0.000 0.449 254 E N -0.144 120.131 120.200 0.124 0.000 2.028 254 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 254 E C 2.284 178.920 176.600 0.061 0.000 0.984 254 E CA 1.153 57.605 56.400 0.086 0.000 0.800 254 E CB -0.178 29.573 29.700 0.086 0.000 0.758 254 E HN 0.725 nan 8.360 nan 0.000 0.448 255 R N -0.245 120.293 120.500 0.063 0.000 2.193 255 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 255 R C 1.042 177.371 176.300 0.049 0.000 1.055 255 R CA 1.620 57.749 56.100 0.048 0.000 0.995 255 R CB 0.157 30.484 30.300 0.045 0.000 0.893 255 R HN 0.103 nan 8.270 nan 0.000 0.459 256 D N 0.049 120.486 120.400 0.062 0.000 2.423 256 D HA 0.130 4.770 4.640 -0.000 0.000 0.208 256 D C 1.401 177.743 176.300 0.070 0.000 1.068 256 D CA 0.410 54.449 54.000 0.065 0.000 0.860 256 D CB 0.726 41.571 40.800 0.075 0.000 0.992 256 D HN 0.252 nan 8.370 nan 0.000 0.504 257 L N -0.617 120.645 121.223 0.065 0.000 2.966 257 L HA 0.282 4.622 4.340 -0.000 0.000 0.262 257 L C 1.016 177.900 176.870 0.023 0.000 1.165 257 L CA 0.077 54.947 54.840 0.050 0.000 0.978 257 L CB 0.955 43.041 42.059 0.045 0.000 1.337 257 L HN -0.046 nan 8.230 nan 0.000 0.563 258 G N 1.723 110.539 108.800 0.026 0.000 2.273 258 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 258 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 258 G C 0.008 174.907 174.900 -0.001 0.000 1.047 258 G CA 0.191 45.297 45.100 0.010 0.000 0.869 258 G HN 0.128 nan 8.290 nan 0.000 0.502 259 V N 1.418 121.340 119.914 0.013 0.000 2.348 259 V HA 0.364 4.484 4.120 -0.000 0.000 0.270 259 V C 1.189 177.313 176.094 0.049 0.000 1.037 259 V CA -0.085 62.215 62.300 0.001 0.000 0.872 259 V CB 1.076 32.878 31.823 -0.036 0.000 1.002 259 V HN 0.397 nan 8.190 nan 0.000 0.464 260 T N 5.887 120.455 114.554 0.024 0.000 2.933 260 T HA 0.040 4.390 4.350 -0.000 0.000 0.306 260 T C 0.713 175.470 174.700 0.095 0.000 1.045 260 T CA 0.149 62.266 62.100 0.030 0.000 1.143 260 T CB 0.009 68.864 68.868 -0.022 0.000 1.003 260 T HN 0.543 nan 8.240 nan 0.000 0.540 261 R N 3.561 124.077 120.500 0.027 0.000 2.441 261 R HA 0.165 4.504 4.340 -0.000 0.000 0.300 261 R C 1.067 177.272 176.300 -0.158 0.000 1.284 261 R CA -0.227 55.820 56.100 -0.087 0.000 1.069 261 R CB -0.111 30.133 30.300 -0.093 0.000 1.087 261 R HN 0.625 nan 8.270 nan 0.000 0.519 262 L N 2.358 123.478 121.223 -0.172 0.000 2.270 262 L HA 0.059 4.398 4.340 -0.000 0.000 0.210 262 L C 0.549 177.244 176.870 -0.293 0.000 1.104 262 L CA 0.846 55.614 54.840 -0.119 0.000 0.804 262 L CB -0.076 42.029 42.059 0.075 0.000 0.937 262 L HN 0.386 nan 8.230 nan 0.000 0.450 263 L N -0.594 120.227 121.223 -0.670 0.000 2.334 263 L HA 0.436 4.776 4.340 -0.000 0.000 0.276 263 L C -0.998 175.549 176.870 -0.539 0.000 1.014 263 L CA -0.858 53.599 54.840 -0.637 0.000 0.815 263 L CB 1.733 43.288 42.059 -0.840 0.000 1.268 263 L HN -0.149 nan 8.230 nan 0.000 0.428 264 D N 2.340 122.620 120.400 -0.199 0.000 2.175 264 D HA 0.249 4.889 4.640 -0.000 0.000 0.248 264 D C -1.688 174.687 176.300 0.125 0.000 1.047 264 D CA -1.672 52.312 54.000 -0.026 0.000 0.883 264 D CB 2.024 42.814 40.800 -0.016 0.000 1.180 264 D HN 0.186 nan 8.370 nan 0.000 0.438 265 P HA -0.185 nan 4.420 nan 0.000 0.215 265 P C 1.257 178.633 177.300 0.127 0.000 1.157 265 P CA 1.340 64.568 63.100 0.213 0.000 0.874 265 P CB 0.218 31.980 31.700 0.103 0.000 0.790 266 E N -0.444 119.803 120.200 0.079 0.000 2.267 266 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 266 E C 0.800 177.432 176.600 0.053 0.000 0.998 266 E CA 1.324 57.757 56.400 0.055 0.000 0.830 266 E CB -1.064 28.657 29.700 0.035 0.000 0.751 266 E HN 0.281 nan 8.360 nan 0.000 0.491 267 D N 0.395 120.828 120.400 0.055 0.000 2.348 267 D HA 0.034 4.673 4.640 -0.000 0.000 0.211 267 D C 1.741 178.083 176.300 0.070 0.000 0.998 267 D CA 0.278 54.301 54.000 0.038 0.000 0.873 267 D CB 0.664 41.464 40.800 0.000 0.000 0.925 267 D HN 0.115 nan 8.370 nan 0.000 0.524 268 V N 0.071 120.061 119.914 0.126 0.000 2.922 268 V HA -0.021 4.099 4.120 -0.000 0.000 0.242 268 V C 0.711 176.900 176.094 0.159 0.000 1.094 268 V CA 0.154 62.565 62.300 0.185 0.000 1.106 268 V CB 0.152 32.171 31.823 0.328 0.000 0.799 268 V HN -0.031 nan 8.190 nan 0.000 0.474 269 D N 2.394 122.869 120.400 0.125 0.000 2.597 269 D HA 0.238 4.878 4.640 -0.000 0.000 0.228 269 D C -0.303 176.038 176.300 0.069 0.000 1.120 269 D CA 0.465 54.520 54.000 0.091 0.000 1.083 269 D CB -0.276 40.565 40.800 0.068 0.000 1.116 269 D HN 0.333 nan 8.370 nan 0.000 0.487 270 V N -0.086 119.872 119.914 0.073 0.000 3.188 270 V HA 0.529 4.648 4.120 -0.000 0.000 0.305 270 V C -2.134 173.993 176.094 0.055 0.000 1.232 270 V CA -1.758 60.574 62.300 0.054 0.000 1.043 270 V CB 1.640 33.491 31.823 0.047 0.000 1.068 270 V HN -0.130 nan 8.190 nan 0.000 0.439 271 P HA -0.049 nan 4.420 nan 0.000 0.215 271 P C 0.114 177.442 177.300 0.046 0.000 1.157 271 P CA 1.473 64.596 63.100 0.038 0.000 0.868 271 P CB 0.130 31.846 31.700 0.026 0.000 0.788 272 Q N -0.892 118.934 119.800 0.044 0.000 2.558 272 Q HA 0.330 4.670 4.340 -0.000 0.000 0.252 272 Q C -2.551 173.479 176.000 0.050 0.000 1.015 272 Q CA -1.945 53.888 55.803 0.049 0.000 0.720 272 Q CB 1.370 30.128 28.738 0.032 0.000 1.215 272 Q HN 0.146 nan 8.270 nan 0.000 0.500 273 P HA -0.020 nan 4.420 nan 0.000 0.271 273 P C -0.317 177.007 177.300 0.039 0.000 1.233 273 P CA -0.299 62.846 63.100 0.074 0.000 0.789 273 P CB 0.673 32.454 31.700 0.135 0.000 0.951 274 D N 0.069 120.470 120.400 0.001 0.000 2.358 274 D HA -0.034 4.606 4.640 -0.000 0.000 0.258 274 D C 1.161 177.431 176.300 -0.050 0.000 1.223 274 D CA 0.225 54.193 54.000 -0.053 0.000 0.886 274 D CB 0.290 41.025 40.800 -0.108 0.000 1.120 274 D HN 0.354 nan 8.370 nan 0.000 0.482 275 E N 3.339 123.508 120.200 -0.053 0.000 2.058 275 E HA -0.260 4.089 4.350 -0.000 0.000 0.194 275 E C 1.251 177.774 176.600 -0.128 0.000 0.997 275 E CA 1.159 57.543 56.400 -0.027 0.000 0.801 275 E CB 0.235 29.935 29.700 -0.001 0.000 0.746 275 E HN 0.476 nan 8.360 nan 0.000 0.450 276 K N -0.016 120.222 120.400 -0.269 0.000 2.147 276 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 276 K C 2.353 178.893 176.600 -0.099 0.000 1.049 276 K CA 1.258 57.299 56.287 -0.411 0.000 0.936 276 K CB -0.024 32.004 32.500 -0.786 0.000 0.722 276 K HN 0.005 nan 8.250 nan 0.000 0.446 277 S N 0.959 116.606 115.700 -0.088 0.000 2.357 277 S HA -0.063 4.407 4.470 -0.000 0.000 0.221 277 S C 1.906 176.517 174.600 0.018 0.000 1.031 277 S CA 0.754 58.950 58.200 -0.006 0.000 0.982 277 S CB -0.084 63.076 63.200 -0.067 0.000 0.853 277 S HN 0.137 nan 8.310 nan 0.000 0.458 278 I N 2.097 122.659 120.570 -0.013 0.000 2.118 278 I HA -0.198 3.972 4.170 -0.000 0.000 0.241 278 I C 2.204 178.247 176.117 -0.124 0.000 1.070 278 I CA 1.464 62.748 61.300 -0.027 0.000 1.327 278 I CB -1.423 36.525 38.000 -0.086 0.000 1.034 278 I HN 0.277 nan 8.210 nan 0.000 0.405 279 I N 0.527 120.948 120.570 -0.248 0.000 2.151 279 I HA -0.341 3.828 4.170 -0.000 0.000 0.243 279 I C 2.521 178.550 176.117 -0.146 0.000 1.080 279 I CA 1.832 62.884 61.300 -0.413 0.000 1.339 279 I CB -0.689 37.102 38.000 -0.349 0.000 1.039 279 I HN 0.260 nan 8.210 nan 0.000 0.409 280 T N -0.236 114.329 114.554 0.019 0.000 2.684 280 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 280 T C 1.778 176.515 174.700 0.062 0.000 1.036 280 T CA 1.705 63.825 62.100 0.032 0.000 1.148 280 T CB -0.494 68.413 68.868 0.065 0.000 0.863 280 T HN 0.327 nan 8.240 nan 0.000 0.436 281 Y N 1.645 121.930 120.300 -0.026 0.000 2.163 281 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 281 Y C 2.384 178.314 175.900 0.051 0.000 1.136 281 Y CA 0.683 58.775 58.100 -0.012 0.000 1.147 281 Y CB -0.614 37.795 38.460 -0.084 0.000 0.987 281 Y HN -0.036 nan 8.280 nan 0.000 0.509 282 V N -0.663 119.290 119.914 0.066 0.000 2.392 282 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 282 V C 2.642 178.750 176.094 0.023 0.000 1.059 282 V CA 2.076 64.431 62.300 0.093 0.000 1.051 282 V CB -1.160 30.678 31.823 0.026 0.000 0.658 282 V HN 0.539 nan 8.190 nan 0.000 0.455 283 S N 0.877 116.534 115.700 -0.071 0.000 2.382 283 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 283 S C 2.184 176.751 174.600 -0.055 0.000 1.027 283 S CA 2.075 60.213 58.200 -0.103 0.000 0.991 283 S CB -0.391 62.742 63.200 -0.112 0.000 0.823 283 S HN 0.812 nan 8.310 nan 0.000 0.469 284 S N 0.774 116.429 115.700 -0.075 0.000 2.489 284 S HA 0.168 4.637 4.470 -0.000 0.000 0.228 284 S C 1.819 176.330 174.600 -0.148 0.000 0.995 284 S CA 0.457 58.609 58.200 -0.080 0.000 0.934 284 S CB -0.549 62.617 63.200 -0.056 0.000 0.771 284 S HN 0.537 nan 8.310 nan 0.000 0.522 285 L N -0.293 120.833 121.223 -0.163 0.000 2.044 285 L HA 0.006 4.345 4.340 -0.000 0.000 0.205 285 L C 2.574 179.434 176.870 -0.017 0.000 1.075 285 L CA 1.742 56.555 54.840 -0.045 0.000 0.747 285 L CB -0.738 41.416 42.059 0.159 0.000 0.903 285 L HN 0.332 nan 8.230 nan 0.000 0.435 286 Y N 1.396 121.507 120.300 -0.314 0.000 2.114 286 Y HA -0.357 4.192 4.550 -0.001 0.000 0.282 286 Y C 2.237 177.943 175.900 -0.323 0.000 1.165 286 Y CA 2.014 59.722 58.100 -0.652 0.000 1.148 286 Y CB -0.290 37.471 38.460 -1.166 0.000 0.972 286 Y HN 0.239 nan 8.280 nan 0.000 0.504 287 D N 0.260 120.531 120.400 -0.215 0.000 2.123 287 D HA -0.155 4.484 4.640 -0.000 0.000 0.196 287 D C 1.898 178.065 176.300 -0.222 0.000 0.992 287 D CA 1.562 55.439 54.000 -0.206 0.000 0.833 287 D CB -0.591 40.181 40.800 -0.048 0.000 0.954 287 D HN 0.453 nan 8.370 nan 0.000 0.455 288 A N -0.387 122.324 122.820 -0.181 0.000 2.250 288 A HA 0.139 4.459 4.320 -0.000 0.000 0.208 288 A C 0.547 177.980 177.584 -0.253 0.000 1.254 288 A CA 0.306 52.246 52.037 -0.163 0.000 0.858 288 A CB -0.469 18.459 19.000 -0.120 0.000 0.820 288 A HN 0.149 nan 8.150 nan 0.000 0.484 289 M N -0.179 119.238 119.600 -0.305 0.000 2.378 289 M HA 0.380 4.860 4.480 -0.000 0.000 0.289 289 M C -2.724 173.450 176.300 -0.211 0.000 1.136 289 M CA -1.747 53.378 55.300 -0.292 0.000 0.917 289 M CB 2.212 34.659 32.600 -0.254 0.000 1.669 289 M HN -0.102 nan 8.290 nan 0.000 0.461 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 290 P CB 0.000 31.739 31.700 0.066 0.000 0.726