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 2wrs_1_B DATA FIRST_RESID 32 DATA SEQUENCE EYPTVNEIPV GEVRLYQIAD GVWSHIATQS FDGAVYPSNG LIVRDGDELL DATA SEQUENCE LIDTAWGAKN TAALLAEIEK QIGLPVTRAV STHFHDDRVG GVDVLRAAGV DATA SEQUENCE ATYASPSTRR LAEAEGNEIP THSLEGLSSS GDAVRFGPVE LFYPGAAHST DATA SEQUENCE DNLVVYVPSA NVLYGGCAVH ELSRTSAGNV ADADLAEWPT SVERIQKHYP DATA SEQUENCE EAEVVIPGHG LPGGLDLLQH TANVVKAHKN 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.578 176.600 -0.037 0.000 1.382 32 E CA 0.000 56.432 56.400 0.053 0.000 0.976 32 E CB 0.000 29.770 29.700 0.116 0.000 0.812 33 Y N 3.609 123.704 120.300 -0.342 0.000 2.597 33 Y HA 0.269 4.814 4.550 -0.007 0.000 0.336 33 Y C -2.150 173.587 175.900 -0.272 0.000 1.216 33 Y CA -1.178 56.543 58.100 -0.632 0.000 1.463 33 Y CB 0.640 38.766 38.460 -0.558 0.000 1.303 33 Y HN -0.045 nan 8.280 nan 0.000 0.576 34 P HA 0.182 nan 4.420 nan 0.000 0.275 34 P C -1.043 176.208 177.300 -0.080 0.000 1.227 34 P CA -0.370 62.581 63.100 -0.248 0.000 0.781 34 P CB 0.886 32.435 31.700 -0.251 0.000 0.906 35 T N -1.851 112.698 114.554 -0.009 0.000 2.940 35 T HA 0.205 4.551 4.350 -0.007 0.000 0.288 35 T C 0.973 175.689 174.700 0.028 0.000 1.033 35 T CA -0.691 61.432 62.100 0.039 0.000 1.033 35 T CB 1.196 70.085 68.868 0.034 0.000 1.079 35 T HN 0.128 nan 8.240 nan 0.000 0.496 36 V N 2.247 122.187 119.914 0.043 0.000 2.453 36 V HA -0.265 3.851 4.120 -0.007 0.000 0.252 36 V C 1.925 178.027 176.094 0.012 0.000 1.068 36 V CA 2.737 65.058 62.300 0.035 0.000 1.070 36 V CB -1.456 30.387 31.823 0.034 0.000 0.664 36 V HN 0.948 nan 8.190 nan 0.000 0.461 37 N N 0.164 118.866 118.700 0.005 0.000 2.309 37 N HA -0.161 4.575 4.740 -0.007 0.000 0.182 37 N C 1.683 177.193 175.510 -0.000 0.000 1.018 37 N CA 1.480 54.529 53.050 -0.002 0.000 0.876 37 N CB -0.320 38.165 38.487 -0.004 0.000 0.972 37 N HN 0.620 nan 8.380 nan 0.000 0.434 38 E N -0.126 120.074 120.200 0.001 0.000 2.435 38 E HA 0.138 4.484 4.350 -0.007 0.000 0.195 38 E C -0.271 176.328 176.600 -0.001 0.000 1.029 38 E CA 0.295 56.694 56.400 -0.001 0.000 0.865 38 E CB 0.238 29.934 29.700 -0.006 0.000 0.833 38 E HN 0.428 nan 8.360 nan 0.000 0.510 39 I N 1.804 122.375 120.570 0.003 0.000 2.411 39 I HA 0.292 4.458 4.170 -0.007 0.000 0.284 39 I C -2.480 173.640 176.117 0.005 0.000 1.012 39 I CA -2.625 58.678 61.300 0.006 0.000 1.119 39 I CB 1.494 39.502 38.000 0.013 0.000 1.261 39 I HN -0.274 nan 8.210 nan 0.000 0.448 40 P HA 0.090 nan 4.420 nan 0.000 0.276 40 P C -0.059 177.238 177.300 -0.005 0.000 1.235 40 P CA -0.298 62.800 63.100 -0.003 0.000 0.772 40 P CB 0.606 32.304 31.700 -0.004 0.000 0.871 41 V N 0.363 120.269 119.914 -0.014 0.000 2.953 41 V HA 0.263 4.379 4.120 -0.007 0.000 0.304 41 V C 1.573 177.656 176.094 -0.018 0.000 1.138 41 V CA 0.625 62.910 62.300 -0.024 0.000 1.266 41 V CB -0.963 30.833 31.823 -0.044 0.000 0.923 41 V HN 0.999 nan 8.190 nan 0.000 0.505 42 G N 1.980 110.769 108.800 -0.018 0.000 2.225 42 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.254 42 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.254 42 G C 0.062 174.963 174.900 0.001 0.000 0.988 42 G CA 0.471 45.566 45.100 -0.009 0.000 0.625 42 G HN 0.938 nan 8.290 nan 0.000 0.527 43 E N -0.876 119.327 120.200 0.005 0.000 2.239 43 E HA 0.710 5.056 4.350 -0.007 0.000 0.261 43 E C -0.600 176.014 176.600 0.023 0.000 1.016 43 E CA -0.784 55.622 56.400 0.010 0.000 0.882 43 E CB 2.538 32.242 29.700 0.007 0.000 1.190 43 E HN 0.160 nan 8.360 nan 0.000 0.415 44 V N 1.479 121.407 119.914 0.023 0.000 2.841 44 V HA 0.431 4.547 4.120 -0.007 0.000 0.310 44 V C -0.624 175.490 176.094 0.033 0.000 1.090 44 V CA -0.926 61.398 62.300 0.040 0.000 0.930 44 V CB 1.959 33.802 31.823 0.034 0.000 1.014 44 V HN 0.540 nan 8.190 nan 0.000 0.425 45 R N 3.447 123.973 120.500 0.043 0.000 2.711 45 R HA 0.729 5.065 4.340 -0.007 0.000 0.284 45 R C -1.423 174.917 176.300 0.067 0.000 0.968 45 R CA -0.744 55.376 56.100 0.033 0.000 0.924 45 R CB 2.370 32.666 30.300 -0.007 0.000 1.162 45 R HN 0.558 nan 8.270 nan 0.000 0.465 46 L N 2.317 123.592 121.223 0.088 0.000 2.313 46 L HA 0.424 4.760 4.340 -0.007 0.000 0.283 46 L C -0.905 176.123 176.870 0.264 0.000 1.013 46 L CA -0.937 53.998 54.840 0.158 0.000 0.816 46 L CB 1.105 43.218 42.059 0.089 0.000 1.236 46 L HN 0.429 nan 8.230 nan 0.000 0.419 47 Y N 2.545 122.928 120.300 0.139 0.000 2.356 47 Y HA 0.267 4.814 4.550 -0.006 0.000 0.334 47 Y C 0.236 176.283 175.900 0.245 0.000 0.958 47 Y CA -0.907 57.281 58.100 0.146 0.000 1.196 47 Y CB 1.447 39.938 38.460 0.052 0.000 1.137 47 Y HN 0.529 nan 8.280 nan 0.000 0.485 48 Q N 5.422 125.099 119.800 -0.204 0.000 2.242 48 Q HA 0.085 4.421 4.340 -0.007 0.000 0.284 48 Q C 0.127 175.801 176.000 -0.544 0.000 1.130 48 Q CA 0.769 56.301 55.803 -0.451 0.000 0.940 48 Q CB 0.087 28.592 28.738 -0.388 0.000 1.146 48 Q HN 0.861 nan 8.270 nan 0.000 0.388 49 I N 2.081 122.438 120.570 -0.355 0.000 3.462 49 I HA 0.310 4.476 4.170 -0.007 0.000 0.290 49 I C 0.375 176.366 176.117 -0.210 0.000 1.236 49 I CA 0.587 61.780 61.300 -0.178 0.000 1.418 49 I CB -0.075 37.916 38.000 -0.014 0.000 1.102 49 I HN 0.678 nan 8.210 nan 0.000 0.441 50 A N 0.083 122.711 122.820 -0.320 0.000 2.567 50 A HA 0.265 4.581 4.320 -0.007 0.000 0.291 50 A C -1.289 176.059 177.584 -0.392 0.000 1.048 50 A CA -0.736 51.135 52.037 -0.277 0.000 0.661 50 A CB 0.482 19.356 19.000 -0.211 0.000 1.288 50 A HN 0.048 nan 8.150 nan 0.000 0.424 51 D N 1.088 121.314 120.400 -0.291 0.000 2.581 51 D HA 0.332 4.968 4.640 -0.007 0.000 0.238 51 D C 1.378 177.461 176.300 -0.362 0.000 1.145 51 D CA 2.305 56.127 54.000 -0.297 0.000 0.866 51 D CB 0.329 41.027 40.800 -0.170 0.000 1.151 51 D HN 1.738 nan 8.370 nan 0.000 0.500 52 G N 1.724 110.195 108.800 -0.548 0.000 2.258 52 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.274 52 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.274 52 G C 0.078 174.728 174.900 -0.418 0.000 1.021 52 G CA 0.264 45.084 45.100 -0.466 0.000 0.798 52 G HN 0.485 nan 8.290 nan 0.000 0.507 53 V N 0.158 119.652 119.914 -0.699 0.000 2.686 53 V HA 0.794 4.910 4.120 -0.007 0.000 0.306 53 V C -0.157 175.719 176.094 -0.364 0.000 1.065 53 V CA -1.085 61.047 62.300 -0.281 0.000 0.894 53 V CB 1.767 33.480 31.823 -0.183 0.000 1.004 53 V HN 0.353 nan 8.190 nan 0.000 0.424 54 W N 1.397 122.693 121.300 -0.006 0.000 3.029 54 W HA 0.663 5.319 4.660 -0.007 0.000 0.339 54 W C -0.161 176.393 176.519 0.058 0.000 1.198 54 W CA -0.779 56.581 57.345 0.025 0.000 1.148 54 W CB 2.429 31.908 29.460 0.031 0.000 1.451 54 W HN 0.569 nan 8.180 nan 0.000 0.564 55 S N -0.101 115.837 115.700 0.396 0.000 2.568 55 S HA 0.611 5.077 4.470 -0.007 0.000 0.302 55 S C -1.041 173.692 174.600 0.221 0.000 1.082 55 S CA -0.661 57.684 58.200 0.243 0.000 1.009 55 S CB 1.704 65.088 63.200 0.308 0.000 1.069 55 S HN 0.467 nan 8.310 nan 0.000 0.500 56 H N -0.333 118.830 119.070 0.155 0.000 2.457 56 H HA 0.795 5.347 4.556 -0.007 0.000 0.335 56 H C -1.192 174.196 175.328 0.101 0.000 1.115 56 H CA -1.023 55.081 56.048 0.094 0.000 1.219 56 H CB 0.533 30.322 29.762 0.044 0.000 1.471 56 H HN 0.510 nan 8.280 nan 0.000 0.491 57 I N 2.336 122.995 120.570 0.150 0.000 2.465 57 I HA 0.695 4.861 4.170 -0.007 0.000 0.291 57 I C -0.397 175.808 176.117 0.146 0.000 1.014 57 I CA -0.571 60.793 61.300 0.107 0.000 1.093 57 I CB 1.906 39.878 38.000 -0.047 0.000 1.267 57 I HN 0.976 nan 8.210 nan 0.000 0.431 58 A N 3.071 126.008 122.820 0.195 0.000 2.587 58 A HA 0.917 5.233 4.320 -0.007 0.000 0.293 58 A C -0.536 177.162 177.584 0.190 0.000 1.087 58 A CA -0.607 51.536 52.037 0.178 0.000 0.692 58 A CB 1.526 20.652 19.000 0.211 0.000 1.291 58 A HN 0.655 nan 8.150 nan 0.000 0.407 59 T N -0.720 113.895 114.554 0.101 0.000 2.925 59 T HA 0.746 5.092 4.350 -0.007 0.000 0.285 59 T C -0.531 174.094 174.700 -0.125 0.000 1.021 59 T CA -0.666 61.462 62.100 0.047 0.000 1.042 59 T CB 1.710 70.591 68.868 0.021 0.000 1.037 59 T HN 0.749 nan 8.240 nan 0.000 0.481 60 Q N 0.679 120.287 119.800 -0.320 0.000 2.284 60 Q HA 0.436 4.772 4.340 -0.007 0.000 0.269 60 Q C -1.063 174.695 176.000 -0.403 0.000 1.026 60 Q CA -0.344 55.067 55.803 -0.654 0.000 0.831 60 Q CB 2.100 29.709 28.738 -1.882 0.000 1.322 60 Q HN 0.823 nan 8.270 nan 0.000 0.419 61 S N 3.429 118.993 115.700 -0.227 0.000 2.737 61 S HA 0.275 4.741 4.470 -0.007 0.000 0.315 61 S C -0.638 173.982 174.600 0.034 0.000 1.236 61 S CA 0.303 58.465 58.200 -0.063 0.000 1.093 61 S CB -0.480 62.689 63.200 -0.051 0.000 0.832 61 S HN 0.445 nan 8.310 nan 0.000 0.507 62 F N 2.856 122.807 119.950 0.002 0.000 2.605 62 F HA 0.370 4.893 4.527 -0.007 0.000 0.320 62 F C -0.170 175.705 175.800 0.125 0.000 1.159 62 F CA -0.673 57.351 58.000 0.041 0.000 0.999 62 F CB 1.408 40.427 39.000 0.031 0.000 1.258 62 F HN 0.591 nan 8.300 nan 0.000 0.464 63 D N 4.529 124.515 120.400 -0.691 0.000 2.800 63 D HA -0.106 4.530 4.640 -0.007 0.000 0.232 63 D C 0.945 177.135 176.300 -0.184 0.000 1.137 63 D CA 2.374 56.001 54.000 -0.621 0.000 0.718 63 D CB -1.023 39.163 40.800 -1.023 0.000 1.084 63 D HN 1.576 nan 8.370 nan 0.000 0.432 64 G N -2.082 106.661 108.800 -0.096 0.000 2.336 64 G HA2 -0.078 3.878 3.960 -0.007 0.000 0.233 64 G HA3 -0.078 3.878 3.960 -0.007 0.000 0.233 64 G C 0.697 175.601 174.900 0.008 0.000 1.053 64 G CA 0.859 45.938 45.100 -0.034 0.000 0.625 64 G HN 1.368 nan 8.290 nan 0.000 0.511 65 A N -0.606 122.259 122.820 0.075 0.000 2.274 65 A HA 0.838 5.154 4.320 -0.007 0.000 0.297 65 A C -0.065 177.573 177.584 0.090 0.000 1.191 65 A CA 0.276 52.347 52.037 0.057 0.000 0.889 65 A CB 1.414 20.404 19.000 -0.017 0.000 1.294 65 A HN 1.162 nan 8.150 nan 0.000 0.506 66 V N 0.590 120.501 119.914 -0.005 0.000 2.376 66 V HA 0.343 4.459 4.120 -0.007 0.000 0.287 66 V C -1.409 174.691 176.094 0.010 0.000 1.015 66 V CA -0.180 62.138 62.300 0.030 0.000 0.834 66 V CB 0.365 32.179 31.823 -0.016 0.000 1.001 66 V HN 0.681 nan 8.190 nan 0.000 0.428 67 Y N 6.919 127.244 120.300 0.042 0.000 2.376 67 Y HA 0.578 5.123 4.550 -0.008 0.000 0.325 67 Y C -1.923 174.091 175.900 0.189 0.000 1.199 67 Y CA -2.319 55.859 58.100 0.130 0.000 1.206 67 Y CB 1.683 40.272 38.460 0.215 0.000 1.229 67 Y HN 0.406 nan 8.280 nan 0.000 0.480 68 P HA 0.406 nan 4.420 nan 0.000 0.283 68 P C -1.273 176.409 177.300 0.635 0.000 1.271 68 P CA -0.606 62.729 63.100 0.392 0.000 0.841 68 P CB 2.018 33.884 31.700 0.277 0.000 1.122 69 S N 0.107 116.088 115.700 0.468 0.000 2.588 69 S HA 0.571 5.037 4.470 -0.007 0.000 0.269 69 S C -1.104 173.586 174.600 0.149 0.000 1.157 69 S CA -0.832 57.530 58.200 0.271 0.000 0.824 69 S CB 1.100 64.423 63.200 0.205 0.000 1.126 69 S HN 0.343 nan 8.310 nan 0.000 0.464 70 N N -0.355 118.343 118.700 -0.003 0.000 2.269 70 N HA 0.828 5.564 4.740 -0.007 0.000 0.304 70 N C -0.139 175.322 175.510 -0.082 0.000 1.072 70 N CA -0.205 52.848 53.050 0.005 0.000 0.802 70 N CB 2.061 40.596 38.487 0.080 0.000 1.348 70 N HN 1.019 nan 8.380 nan 0.000 0.484 71 G N -0.101 108.350 108.800 -0.582 0.000 3.086 71 G HA2 0.702 4.658 3.960 -0.007 0.000 0.282 71 G HA3 0.702 4.658 3.960 -0.007 0.000 0.282 71 G C -1.744 172.773 174.900 -0.639 0.000 1.343 71 G CA -0.202 44.514 45.100 -0.639 0.000 0.895 71 G HN 0.366 nan 8.290 nan 0.000 0.557 72 L N -0.496 120.456 121.223 -0.451 0.000 2.401 72 L HA 0.738 5.074 4.340 -0.007 0.000 0.266 72 L C -1.122 175.764 176.870 0.026 0.000 0.991 72 L CA -0.672 54.039 54.840 -0.215 0.000 0.818 72 L CB 2.104 43.867 42.059 -0.493 0.000 1.321 72 L HN 0.435 nan 8.230 nan 0.000 0.413 73 I N 4.470 125.129 120.570 0.148 0.000 2.410 73 I HA 0.453 4.619 4.170 -0.007 0.000 0.286 73 I C -0.959 175.327 176.117 0.282 0.000 1.009 73 I CA -0.737 60.657 61.300 0.158 0.000 1.111 73 I CB 1.809 39.851 38.000 0.070 0.000 1.262 73 I HN 0.118 nan 8.210 nan 0.000 0.443 74 V N 6.207 126.227 119.914 0.177 0.000 2.334 74 V HA 0.364 4.480 4.120 -0.007 0.000 0.281 74 V C 0.552 176.765 176.094 0.198 0.000 1.016 74 V CA -0.775 61.635 62.300 0.184 0.000 0.832 74 V CB 1.263 33.132 31.823 0.076 0.000 0.999 74 V HN 0.722 nan 8.190 nan 0.000 0.439 75 R N 2.861 123.545 120.500 0.307 0.000 2.500 75 R HA -0.074 4.262 4.340 -0.007 0.000 0.281 75 R C -0.312 176.048 176.300 0.100 0.000 0.953 75 R CA 0.625 56.852 56.100 0.212 0.000 1.108 75 R CB 0.224 30.658 30.300 0.224 0.000 0.901 75 R HN 0.778 nan 8.270 nan 0.000 0.410 76 D N 3.601 124.040 120.400 0.065 0.000 2.502 76 D HA 0.227 4.863 4.640 -0.007 0.000 0.301 76 D C 0.883 177.190 176.300 0.012 0.000 1.202 76 D CA 0.638 54.654 54.000 0.026 0.000 0.878 76 D CB 0.545 41.350 40.800 0.008 0.000 1.062 76 D HN 0.748 nan 8.370 nan 0.000 0.499 77 G N 3.504 112.314 108.800 0.017 0.000 4.011 77 G HA2 -0.446 3.510 3.960 -0.007 0.000 0.348 77 G HA3 -0.446 3.510 3.960 -0.007 0.000 0.348 77 G C 0.961 175.873 174.900 0.020 0.000 1.310 77 G CA 0.933 46.040 45.100 0.012 0.000 1.056 77 G HN 0.526 nan 8.290 nan 0.000 0.728 78 D N 1.162 121.567 120.400 0.009 0.000 2.423 78 D HA 0.278 4.914 4.640 -0.007 0.000 0.212 78 D C 1.097 177.401 176.300 0.006 0.000 1.060 78 D CA 1.110 55.114 54.000 0.007 0.000 0.872 78 D CB 0.345 41.143 40.800 -0.002 0.000 1.012 78 D HN 0.669 nan 8.370 nan 0.000 0.503 79 E N -0.685 119.519 120.200 0.007 0.000 2.404 79 E HA 0.526 4.872 4.350 -0.007 0.000 0.264 79 E C -0.756 175.851 176.600 0.013 0.000 0.946 79 E CA -0.964 55.437 56.400 0.002 0.000 0.806 79 E CB 2.126 31.824 29.700 -0.003 0.000 1.334 79 E HN -0.064 nan 8.360 nan 0.000 0.429 80 L N 1.874 123.099 121.223 0.003 0.000 2.322 80 L HA 0.417 4.753 4.340 -0.007 0.000 0.281 80 L C -0.913 175.972 176.870 0.025 0.000 1.014 80 L CA -1.010 53.836 54.840 0.009 0.000 0.815 80 L CB 1.147 43.176 42.059 -0.050 0.000 1.247 80 L HN 0.293 nan 8.230 nan 0.000 0.421 81 L N 3.881 125.134 121.223 0.051 0.000 2.312 81 L HA 0.532 4.868 4.340 -0.007 0.000 0.281 81 L C -0.874 176.026 176.870 0.051 0.000 1.070 81 L CA -0.095 54.787 54.840 0.069 0.000 0.805 81 L CB 1.460 43.579 42.059 0.099 0.000 1.174 81 L HN 0.482 nan 8.230 nan 0.000 0.434 82 L N 5.783 127.033 121.223 0.045 0.000 2.329 82 L HA 0.598 4.934 4.340 -0.007 0.000 0.279 82 L C -1.099 175.776 176.870 0.008 0.000 1.014 82 L CA -0.188 54.666 54.840 0.024 0.000 0.814 82 L CB 1.420 43.482 42.059 0.005 0.000 1.257 82 L HN 0.477 nan 8.230 nan 0.000 0.424 83 I N 5.006 125.563 120.570 -0.022 0.000 2.405 83 I HA 0.446 4.612 4.170 -0.007 0.000 0.280 83 I C -0.896 175.196 176.117 -0.042 0.000 1.027 83 I CA -0.280 60.955 61.300 -0.109 0.000 1.161 83 I CB 0.252 38.060 38.000 -0.320 0.000 1.300 83 I HN 0.619 nan 8.210 nan 0.000 0.463 84 D N 2.246 122.657 120.400 0.019 0.000 10.671 84 D HA -0.119 4.517 4.640 -0.007 0.000 0.320 84 D C 0.231 176.601 176.300 0.118 0.000 3.127 84 D CA 0.469 54.508 54.000 0.064 0.000 2.772 84 D CB 0.378 41.239 40.800 0.103 0.000 1.214 84 D HN 0.657 nan 8.370 nan 0.000 0.940 85 T N -1.635 112.949 114.554 0.050 0.000 2.766 85 T HA 0.570 4.917 4.350 -0.007 0.000 0.295 85 T C 1.224 175.992 174.700 0.114 0.000 1.024 85 T CA -0.027 62.087 62.100 0.024 0.000 1.018 85 T CB 1.318 70.198 68.868 0.020 0.000 1.002 85 T HN 0.584 nan 8.240 nan 0.000 0.532 86 A N 0.460 123.312 122.820 0.054 0.000 2.327 86 A HA 0.305 4.621 4.320 -0.007 0.000 0.228 86 A C 0.370 178.146 177.584 0.319 0.000 1.275 86 A CA -0.515 51.623 52.037 0.169 0.000 0.875 86 A CB -1.318 17.701 19.000 0.030 0.000 0.925 86 A HN 0.900 nan 8.150 nan 0.000 0.493 87 W N -1.113 120.218 121.300 0.052 0.000 3.287 87 W HA 0.033 4.688 4.660 -0.008 0.000 0.447 87 W C 0.404 176.943 176.519 0.033 0.000 1.800 87 W CA 1.500 58.870 57.345 0.042 0.000 0.512 87 W CB -1.312 28.186 29.460 0.064 0.000 2.872 87 W HN 1.867 nan 8.180 nan 0.000 0.527 88 G N 1.779 110.799 108.800 0.367 0.000 2.692 88 G HA2 0.347 4.303 3.960 -0.007 0.000 0.686 88 G HA3 0.347 4.303 3.960 -0.007 0.000 0.686 88 G C 0.711 175.678 174.900 0.112 0.000 1.243 88 G CA 0.609 45.834 45.100 0.208 0.000 0.782 88 G HN 1.758 nan 8.290 nan 0.000 0.625 89 A N 1.418 124.284 122.820 0.076 0.000 1.842 89 A HA -0.086 4.230 4.320 -0.007 0.000 0.217 89 A C 2.437 180.039 177.584 0.030 0.000 1.206 89 A CA 2.583 54.646 52.037 0.045 0.000 0.630 89 A CB -0.615 18.406 19.000 0.036 0.000 0.839 89 A HN 0.977 nan 8.150 nan 0.000 0.447 90 K N -0.926 119.488 120.400 0.024 0.000 2.077 90 K HA -0.258 4.058 4.320 -0.007 0.000 0.213 90 K C 1.957 178.565 176.600 0.013 0.000 1.051 90 K CA 2.009 58.304 56.287 0.012 0.000 0.929 90 K CB -0.370 32.133 32.500 0.005 0.000 0.715 90 K HN 0.473 nan 8.250 nan 0.000 0.451 91 N N -0.184 118.533 118.700 0.028 0.000 2.106 91 N HA -0.091 4.645 4.740 -0.007 0.000 0.188 91 N C 1.797 177.316 175.510 0.016 0.000 1.029 91 N CA 1.578 54.649 53.050 0.034 0.000 0.848 91 N CB -0.686 37.849 38.487 0.080 0.000 1.007 91 N HN 0.176 nan 8.380 nan 0.000 0.423 92 T N 1.188 115.753 114.554 0.019 0.000 2.684 92 T HA -0.118 4.228 4.350 -0.007 0.000 0.267 92 T C 1.950 176.631 174.700 -0.031 0.000 1.036 92 T CA 1.511 63.600 62.100 -0.018 0.000 1.148 92 T CB -0.510 68.355 68.868 -0.004 0.000 0.863 92 T HN 0.338 nan 8.240 nan 0.000 0.436 93 A N 1.591 124.403 122.820 -0.014 0.000 1.917 93 A HA -0.012 4.304 4.320 -0.007 0.000 0.219 93 A C 2.653 180.221 177.584 -0.026 0.000 1.182 93 A CA 2.140 54.166 52.037 -0.019 0.000 0.633 93 A CB -1.174 17.821 19.000 -0.010 0.000 0.819 93 A HN 0.551 nan 8.150 nan 0.000 0.448 94 A N -0.583 122.224 122.820 -0.020 0.000 1.898 94 A HA 0.047 4.363 4.320 -0.007 0.000 0.216 94 A C 2.110 179.671 177.584 -0.037 0.000 1.181 94 A CA 1.663 53.687 52.037 -0.021 0.000 0.620 94 A CB -0.659 18.337 19.000 -0.007 0.000 0.819 94 A HN 0.838 nan 8.150 nan 0.000 0.442 95 L N 0.244 121.434 121.223 -0.054 0.000 1.963 95 L HA -0.210 4.126 4.340 -0.007 0.000 0.220 95 L C 2.284 179.091 176.870 -0.106 0.000 1.076 95 L CA 2.208 56.989 54.840 -0.099 0.000 0.772 95 L CB -0.853 41.101 42.059 -0.176 0.000 0.892 95 L HN 0.412 nan 8.230 nan 0.000 0.435 96 L N -0.375 120.790 121.223 -0.096 0.000 2.089 96 L HA -0.277 4.059 4.340 -0.007 0.000 0.213 96 L C 2.632 179.458 176.870 -0.073 0.000 1.079 96 L CA 1.479 56.268 54.840 -0.085 0.000 0.758 96 L CB -1.054 40.968 42.059 -0.061 0.000 0.891 96 L HN 0.530 nan 8.230 nan 0.000 0.433 97 A N -0.837 121.948 122.820 -0.057 0.000 2.014 97 A HA -0.174 4.142 4.320 -0.007 0.000 0.218 97 A C 2.165 179.716 177.584 -0.054 0.000 1.163 97 A CA 1.426 53.434 52.037 -0.047 0.000 0.652 97 A CB -0.229 18.751 19.000 -0.033 0.000 0.808 97 A HN 0.341 nan 8.150 nan 0.000 0.449 98 E N 0.445 120.608 120.200 -0.063 0.000 2.033 98 E HA -0.044 4.302 4.350 -0.007 0.000 0.189 98 E C 1.774 178.314 176.600 -0.100 0.000 0.979 98 E CA 0.929 57.291 56.400 -0.063 0.000 0.802 98 E CB -0.363 29.307 29.700 -0.050 0.000 0.763 98 E HN 0.568 nan 8.360 nan 0.000 0.449 99 I N 0.857 121.344 120.570 -0.138 0.000 2.074 99 I HA -0.349 3.817 4.170 -0.007 0.000 0.238 99 I C 2.379 178.406 176.117 -0.150 0.000 1.037 99 I CA 2.018 63.201 61.300 -0.195 0.000 1.301 99 I CB -0.551 37.331 38.000 -0.197 0.000 1.016 99 I HN 0.216 nan 8.210 nan 0.000 0.400 100 E N 1.232 121.368 120.200 -0.106 0.000 2.204 100 E HA -0.234 4.112 4.350 -0.007 0.000 0.195 100 E C 2.037 178.598 176.600 -0.065 0.000 0.990 100 E CA 1.377 57.730 56.400 -0.079 0.000 0.821 100 E CB -0.155 29.510 29.700 -0.057 0.000 0.750 100 E HN 0.257 nan 8.360 nan 0.000 0.477 101 K N -0.452 119.910 120.400 -0.063 0.000 2.243 101 K HA -0.015 4.301 4.320 -0.007 0.000 0.201 101 K C 1.569 178.145 176.600 -0.040 0.000 1.051 101 K CA 0.870 57.131 56.287 -0.042 0.000 0.970 101 K CB 0.209 32.689 32.500 -0.032 0.000 0.755 101 K HN 0.207 nan 8.250 nan 0.000 0.465 102 Q N -0.946 118.815 119.800 -0.065 0.000 2.369 102 Q HA 0.219 4.555 4.340 -0.007 0.000 0.254 102 Q C 1.716 177.679 176.000 -0.061 0.000 0.858 102 Q CA 0.098 55.870 55.803 -0.051 0.000 0.961 102 Q CB 0.859 29.562 28.738 -0.059 0.000 1.119 102 Q HN 0.199 nan 8.270 nan 0.000 0.538 103 I N -1.391 119.097 120.570 -0.137 0.000 3.300 103 I HA 0.175 4.341 4.170 -0.007 0.000 0.279 103 I C 1.151 177.221 176.117 -0.077 0.000 1.172 103 I CA 0.709 61.922 61.300 -0.144 0.000 1.431 103 I CB 0.669 38.433 38.000 -0.394 0.000 1.240 103 I HN 0.277 nan 8.210 nan 0.000 0.453 104 G N 2.075 110.823 108.800 -0.087 0.000 2.143 104 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.248 104 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.248 104 G C -0.247 174.626 174.900 -0.045 0.000 0.991 104 G CA -0.043 45.026 45.100 -0.052 0.000 0.689 104 G HN 0.142 nan 8.290 nan 0.000 0.522 105 L N 1.245 122.429 121.223 -0.064 0.000 2.342 105 L HA 0.710 5.046 4.340 -0.007 0.000 0.271 105 L C -1.826 175.011 176.870 -0.055 0.000 1.008 105 L CA -2.431 52.383 54.840 -0.044 0.000 0.818 105 L CB 1.850 43.891 42.059 -0.030 0.000 1.296 105 L HN -0.053 nan 8.230 nan 0.000 0.427 106 P HA 0.207 nan 4.420 nan 0.000 0.285 106 P C -0.872 176.411 177.300 -0.029 0.000 1.259 106 P CA -0.363 62.718 63.100 -0.032 0.000 0.794 106 P CB 1.244 32.934 31.700 -0.017 0.000 0.940 107 V N 3.311 123.206 119.914 -0.032 0.000 2.555 107 V HA 0.152 4.268 4.120 -0.007 0.000 0.286 107 V C 1.731 177.833 176.094 0.012 0.000 1.044 107 V CA 0.810 63.100 62.300 -0.017 0.000 1.026 107 V CB 0.398 32.203 31.823 -0.029 0.000 0.981 107 V HN 0.845 nan 8.190 nan 0.000 0.480 108 T N 1.749 116.324 114.554 0.034 0.000 2.969 108 T HA 0.362 4.708 4.350 -0.007 0.000 0.258 108 T C 0.546 175.315 174.700 0.116 0.000 0.962 108 T CA -0.260 61.873 62.100 0.056 0.000 0.903 108 T CB 0.442 69.330 68.868 0.033 0.000 1.177 108 T HN 0.550 nan 8.240 nan 0.000 0.511 109 R N 0.044 120.625 120.500 0.134 0.000 2.764 109 R HA 0.821 5.157 4.340 -0.007 0.000 0.270 109 R C -1.894 174.526 176.300 0.199 0.000 1.014 109 R CA -0.837 55.411 56.100 0.246 0.000 0.904 109 R CB 2.292 32.745 30.300 0.255 0.000 1.236 109 R HN 0.249 nan 8.270 nan 0.000 0.466 110 A N 1.225 124.203 122.820 0.263 0.000 2.480 110 A HA 0.507 4.823 4.320 -0.007 0.000 0.289 110 A C -1.419 176.248 177.584 0.137 0.000 1.044 110 A CA -0.539 51.587 52.037 0.148 0.000 0.761 110 A CB 1.530 20.602 19.000 0.119 0.000 1.289 110 A HN 0.291 nan 8.150 nan 0.000 0.401 111 V N 1.750 121.664 119.914 -0.000 0.000 2.513 111 V HA 0.609 4.725 4.120 -0.007 0.000 0.299 111 V C 0.287 176.360 176.094 -0.034 0.000 1.035 111 V CA -0.403 61.858 62.300 -0.066 0.000 0.889 111 V CB 2.060 33.743 31.823 -0.234 0.000 0.988 111 V HN 0.872 nan 8.190 nan 0.000 0.440 112 S N 2.216 117.903 115.700 -0.023 0.000 2.433 112 S HA 0.246 4.712 4.470 -0.007 0.000 0.310 112 S C 1.071 175.644 174.600 -0.046 0.000 1.097 112 S CA -0.499 57.675 58.200 -0.042 0.000 1.103 112 S CB 1.451 64.629 63.200 -0.038 0.000 0.992 112 S HN 0.926 nan 8.310 nan 0.000 0.469 113 T N 1.072 115.594 114.554 -0.053 0.000 3.085 113 T HA 0.024 4.370 4.350 -0.007 0.000 0.263 113 T C 0.586 175.330 174.700 0.074 0.000 1.127 113 T CA 0.722 62.836 62.100 0.023 0.000 1.103 113 T CB -0.464 68.459 68.868 0.092 0.000 0.921 113 T HN 0.902 nan 8.240 nan 0.000 0.510 114 H N -1.367 117.690 119.070 -0.022 0.000 2.838 114 H HA 0.136 4.688 4.556 -0.006 0.000 0.269 114 H C -0.091 175.208 175.328 -0.049 0.000 1.463 114 H CA -0.732 55.299 56.048 -0.029 0.000 1.141 114 H CB -0.174 29.543 29.762 -0.074 0.000 1.821 114 H HN 0.060 nan 8.280 nan 0.000 0.544 115 F N 0.415 120.387 119.950 0.037 0.000 2.743 115 F HA 0.317 4.840 4.527 -0.007 0.000 0.297 115 F C 0.489 176.298 175.800 0.014 0.000 1.131 115 F CA -0.253 57.728 58.000 -0.030 0.000 1.426 115 F CB -0.635 38.345 39.000 -0.034 0.000 1.116 115 F HN 0.422 nan 8.300 nan 0.000 0.583 116 H N 1.301 120.011 119.070 -0.599 0.000 2.822 116 H HA -0.039 4.513 4.556 -0.007 0.000 0.373 116 H C 0.732 175.870 175.328 -0.317 0.000 1.223 116 H CA 0.180 55.939 56.048 -0.482 0.000 1.436 116 H CB 0.453 30.018 29.762 -0.329 0.000 1.439 116 H HN 0.138 nan 8.280 nan 0.000 0.618 117 D N 0.814 121.155 120.400 -0.099 0.000 2.351 117 D HA -0.133 4.503 4.640 -0.007 0.000 0.216 117 D C 1.094 177.191 176.300 -0.338 0.000 0.968 117 D CA 0.973 54.917 54.000 -0.093 0.000 0.899 117 D CB -0.102 40.760 40.800 0.102 0.000 0.907 117 D HN 0.635 nan 8.370 nan 0.000 0.514 118 D N -0.566 119.388 120.400 -0.743 0.000 2.339 118 D HA -0.038 4.598 4.640 -0.007 0.000 0.217 118 D C 1.573 177.615 176.300 -0.431 0.000 1.050 118 D CA 0.106 53.505 54.000 -1.002 0.000 0.856 118 D CB 0.248 40.062 40.800 -1.643 0.000 0.922 118 D HN 0.052 nan 8.370 nan 0.000 0.518 119 R N 0.268 120.546 120.500 -0.370 0.000 2.215 119 R HA 0.125 4.461 4.340 -0.007 0.000 0.190 119 R C 2.230 178.438 176.300 -0.154 0.000 0.968 119 R CA 0.987 56.913 56.100 -0.291 0.000 1.122 119 R CB -0.403 29.567 30.300 -0.550 0.000 1.151 119 R HN 0.241 nan 8.270 nan 0.000 0.582 120 V N -1.473 118.364 119.914 -0.128 0.000 3.590 120 V HA 0.416 4.532 4.120 -0.007 0.000 0.265 120 V C 0.905 177.000 176.094 0.002 0.000 1.239 120 V CA 0.456 62.731 62.300 -0.040 0.000 1.117 120 V CB -0.075 31.746 31.823 -0.005 0.000 0.818 120 V HN 0.098 nan 8.190 nan 0.000 0.451 121 G N 0.282 109.091 108.800 0.015 0.000 2.394 121 G HA2 0.496 4.452 3.960 -0.007 0.000 0.298 121 G HA3 0.496 4.452 3.960 -0.007 0.000 0.298 121 G C 0.922 175.871 174.900 0.082 0.000 1.087 121 G CA 0.412 45.558 45.100 0.077 0.000 1.035 121 G HN 1.440 nan 8.290 nan 0.000 0.420 122 G N 1.139 109.974 108.800 0.057 0.000 2.205 122 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.180 122 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.180 122 G C 1.243 176.155 174.900 0.020 0.000 1.004 122 G CA 0.279 45.403 45.100 0.041 0.000 0.670 122 G HN 0.748 nan 8.290 nan 0.000 0.496 123 V N 1.525 121.450 119.914 0.018 0.000 2.250 123 V HA -0.250 3.866 4.120 -0.007 0.000 0.250 123 V C 2.669 178.766 176.094 0.005 0.000 1.060 123 V CA 2.956 65.261 62.300 0.009 0.000 1.030 123 V CB -0.361 31.465 31.823 0.005 0.000 0.643 123 V HN 0.502 nan 8.190 nan 0.000 0.445 124 D N -0.371 120.033 120.400 0.007 0.000 2.182 124 D HA -0.135 4.502 4.640 -0.007 0.000 0.201 124 D C 2.065 178.367 176.300 0.003 0.000 0.986 124 D CA 1.308 55.310 54.000 0.003 0.000 0.847 124 D CB -0.340 40.463 40.800 0.006 0.000 0.942 124 D HN 0.395 nan 8.370 nan 0.000 0.467 125 V N 1.012 120.931 119.914 0.007 0.000 2.453 125 V HA -0.160 3.956 4.120 -0.007 0.000 0.247 125 V C 2.569 178.662 176.094 -0.001 0.000 1.048 125 V CA 0.825 63.126 62.300 0.003 0.000 1.049 125 V CB -0.349 31.476 31.823 0.004 0.000 0.672 125 V HN 0.172 nan 8.190 nan 0.000 0.457 126 L N -0.284 120.939 121.223 0.000 0.000 1.948 126 L HA -0.212 4.124 4.340 -0.007 0.000 0.212 126 L C 2.708 179.584 176.870 0.010 0.000 1.074 126 L CA 2.180 57.022 54.840 0.004 0.000 0.753 126 L CB -0.803 41.262 42.059 0.010 0.000 0.888 126 L HN 0.205 nan 8.230 nan 0.000 0.432 127 R N 0.361 120.865 120.500 0.008 0.000 2.159 127 R HA -0.280 4.056 4.340 -0.007 0.000 0.252 127 R C 2.118 178.420 176.300 0.003 0.000 1.144 127 R CA 2.013 58.115 56.100 0.003 0.000 0.961 127 R CB -0.408 29.884 30.300 -0.013 0.000 0.877 127 R HN 0.442 nan 8.270 nan 0.000 0.444 128 A N -0.314 122.506 122.820 0.000 0.000 2.186 128 A HA 0.014 4.330 4.320 -0.007 0.000 0.219 128 A C 1.424 179.009 177.584 0.001 0.000 1.159 128 A CA 1.456 53.493 52.037 -0.000 0.000 0.680 128 A CB -0.212 18.788 19.000 -0.001 0.000 0.787 128 A HN 0.480 nan 8.150 nan 0.000 0.467 129 A N -1.076 121.746 122.820 0.003 0.000 3.041 129 A HA 0.503 4.819 4.320 -0.007 0.000 0.307 129 A C 1.243 178.834 177.584 0.011 0.000 1.116 129 A CA 0.399 52.438 52.037 0.003 0.000 1.001 129 A CB -1.170 17.828 19.000 -0.004 0.000 1.112 129 A HN 1.651 nan 8.150 nan 0.000 0.556 130 G N -0.294 108.516 108.800 0.017 0.000 2.416 130 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.301 130 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.301 130 G C 0.147 175.073 174.900 0.043 0.000 0.985 130 G CA 0.692 45.809 45.100 0.028 0.000 0.934 130 G HN 0.967 nan 8.290 nan 0.000 0.513 131 V N 0.656 120.598 119.914 0.047 0.000 2.348 131 V HA 0.626 4.742 4.120 -0.007 0.000 0.270 131 V C 0.999 177.159 176.094 0.110 0.000 1.037 131 V CA -0.559 61.785 62.300 0.072 0.000 0.872 131 V CB 1.103 32.958 31.823 0.054 0.000 1.002 131 V HN 0.958 nan 8.190 nan 0.000 0.464 132 A N 4.668 127.589 122.820 0.169 0.000 2.537 132 A HA 0.426 4.742 4.320 -0.007 0.000 0.260 132 A C 0.848 178.581 177.584 0.248 0.000 1.082 132 A CA 0.193 52.364 52.037 0.223 0.000 0.765 132 A CB -0.341 18.848 19.000 0.315 0.000 1.019 132 A HN 0.957 nan 8.150 nan 0.000 0.507 133 T N 0.971 115.586 114.554 0.100 0.000 2.829 133 T HA 0.676 5.022 4.350 -0.007 0.000 0.282 133 T C -0.714 173.955 174.700 -0.051 0.000 0.990 133 T CA -0.365 61.788 62.100 0.088 0.000 1.028 133 T CB 0.693 69.575 68.868 0.023 0.000 0.951 133 T HN 0.399 nan 8.240 nan 0.000 0.460 134 Y N 0.543 120.893 120.300 0.084 0.000 2.512 134 Y HA 0.762 5.308 4.550 -0.007 0.000 0.348 134 Y C 0.157 176.033 175.900 -0.039 0.000 0.990 134 Y CA -1.040 57.088 58.100 0.047 0.000 1.033 134 Y CB 2.383 40.830 38.460 -0.021 0.000 1.259 134 Y HN 1.187 nan 8.280 nan 0.000 0.461 135 A N 0.517 123.399 122.820 0.104 0.000 2.610 135 A HA 0.677 4.993 4.320 -0.007 0.000 0.291 135 A C -0.627 176.963 177.584 0.011 0.000 1.086 135 A CA -0.558 51.496 52.037 0.028 0.000 0.677 135 A CB 0.704 19.713 19.000 0.014 0.000 1.278 135 A HN 0.908 nan 8.150 nan 0.000 0.414 136 S N 0.255 115.940 115.700 -0.025 0.000 2.569 136 S HA 0.317 4.783 4.470 -0.007 0.000 0.274 136 S C -1.819 172.749 174.600 -0.054 0.000 1.353 136 S CA 0.109 58.274 58.200 -0.057 0.000 1.023 136 S CB 0.222 63.348 63.200 -0.123 0.000 0.876 136 S HN 0.394 nan 8.310 nan 0.000 0.540 137 P HA 0.041 nan 4.420 nan 0.000 0.229 137 P C 1.571 178.824 177.300 -0.079 0.000 1.160 137 P CA 0.824 63.889 63.100 -0.058 0.000 0.777 137 P CB -0.058 31.611 31.700 -0.052 0.000 0.814 138 S N -0.883 114.752 115.700 -0.109 0.000 2.357 138 S HA -0.126 4.340 4.470 -0.007 0.000 0.221 138 S C 1.906 176.446 174.600 -0.100 0.000 1.031 138 S CA 1.978 60.105 58.200 -0.121 0.000 0.982 138 S CB -1.589 61.509 63.200 -0.170 0.000 0.853 138 S HN 0.055 nan 8.310 nan 0.000 0.458 139 T N 2.361 116.878 114.554 -0.062 0.000 2.699 139 T HA -0.114 4.232 4.350 -0.007 0.000 0.268 139 T C 1.955 176.646 174.700 -0.015 0.000 1.036 139 T CA 1.696 63.799 62.100 0.004 0.000 1.147 139 T CB -0.360 68.533 68.868 0.041 0.000 0.862 139 T HN 0.455 nan 8.240 nan 0.000 0.446 140 R N 0.306 120.786 120.500 -0.033 0.000 2.120 140 R HA 0.045 4.381 4.340 -0.007 0.000 0.234 140 R C 2.729 178.992 176.300 -0.061 0.000 1.123 140 R CA 0.955 57.032 56.100 -0.037 0.000 0.975 140 R CB -0.163 30.113 30.300 -0.039 0.000 0.866 140 R HN 0.316 nan 8.270 nan 0.000 0.446 141 R N 0.791 121.239 120.500 -0.086 0.000 2.082 141 R HA -0.095 4.241 4.340 -0.007 0.000 0.228 141 R C 2.252 178.454 176.300 -0.163 0.000 1.140 141 R CA 1.580 57.615 56.100 -0.109 0.000 0.920 141 R CB -0.460 29.773 30.300 -0.112 0.000 0.828 141 R HN 0.142 nan 8.270 nan 0.000 0.430 142 L N -0.009 121.057 121.223 -0.261 0.000 2.261 142 L HA -0.162 4.174 4.340 -0.007 0.000 0.216 142 L C 2.335 178.907 176.870 -0.497 0.000 1.114 142 L CA 1.110 55.629 54.840 -0.535 0.000 0.777 142 L CB -0.418 41.075 42.059 -0.943 0.000 0.910 142 L HN 0.340 nan 8.230 nan 0.000 0.440 143 A N -0.830 121.886 122.820 -0.173 0.000 2.132 143 A HA -0.083 4.233 4.320 -0.007 0.000 0.213 143 A C 2.226 179.824 177.584 0.024 0.000 1.154 143 A CA 0.528 52.593 52.037 0.046 0.000 0.753 143 A CB -0.113 18.962 19.000 0.125 0.000 0.826 143 A HN 0.385 nan 8.150 nan 0.000 0.469 144 E N -0.122 120.059 120.200 -0.031 0.000 2.230 144 E HA 0.057 4.403 4.350 -0.007 0.000 0.192 144 E C 2.004 178.591 176.600 -0.022 0.000 0.987 144 E CA 0.620 57.009 56.400 -0.018 0.000 0.841 144 E CB -0.076 29.607 29.700 -0.029 0.000 0.783 144 E HN 0.552 nan 8.360 nan 0.000 0.481 145 A N 0.738 123.520 122.820 -0.063 0.000 1.969 145 A HA -0.159 4.157 4.320 -0.007 0.000 0.218 145 A C 1.915 179.489 177.584 -0.017 0.000 1.169 145 A CA 1.469 53.467 52.037 -0.066 0.000 0.635 145 A CB -0.177 18.742 19.000 -0.135 0.000 0.810 145 A HN 0.143 nan 8.150 nan 0.000 0.445 146 E N -1.645 118.567 120.200 0.021 0.000 2.474 146 E HA 0.296 4.642 4.350 -0.007 0.000 0.195 146 E C 1.109 177.783 176.600 0.124 0.000 1.039 146 E CA 0.698 57.177 56.400 0.131 0.000 0.881 146 E CB -0.049 29.856 29.700 0.341 0.000 0.970 146 E HN 0.658 nan 8.360 nan 0.000 0.486 147 G N 0.865 109.714 108.800 0.082 0.000 2.168 147 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.263 147 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.263 147 G C 0.061 175.012 174.900 0.086 0.000 0.977 147 G CA 0.382 45.524 45.100 0.070 0.000 0.659 147 G HN 0.260 nan 8.290 nan 0.000 0.533 148 N N 0.969 119.742 118.700 0.122 0.000 2.415 148 N HA 0.379 5.115 4.740 -0.007 0.000 0.248 148 N C 0.622 176.182 175.510 0.083 0.000 1.271 148 N CA -0.022 53.101 53.050 0.122 0.000 0.913 148 N CB 0.321 38.916 38.487 0.180 0.000 1.129 148 N HN 0.575 nan 8.380 nan 0.000 0.444 149 E N -0.020 120.220 120.200 0.067 0.000 2.459 149 E HA 0.053 4.399 4.350 -0.007 0.000 0.264 149 E C -0.334 176.284 176.600 0.030 0.000 1.055 149 E CA 0.403 56.827 56.400 0.040 0.000 0.957 149 E CB 0.318 30.039 29.700 0.035 0.000 0.952 149 E HN 0.380 nan 8.360 nan 0.000 0.448 150 I N 3.310 123.883 120.570 0.006 0.000 2.390 150 I HA 0.281 4.447 4.170 -0.007 0.000 0.283 150 I C -2.312 173.783 176.117 -0.037 0.000 1.016 150 I CA -2.422 58.871 61.300 -0.012 0.000 1.151 150 I CB 1.151 39.136 38.000 -0.025 0.000 1.293 150 I HN 0.205 nan 8.210 nan 0.000 0.458 151 P HA 0.088 nan 4.420 nan 0.000 0.264 151 P C 0.776 178.005 177.300 -0.119 0.000 1.193 151 P CA 0.048 63.117 63.100 -0.053 0.000 0.763 151 P CB 0.652 32.342 31.700 -0.016 0.000 0.810 152 T N 1.778 116.207 114.554 -0.209 0.000 2.555 152 T HA -0.147 4.199 4.350 -0.007 0.000 0.264 152 T C 0.836 175.265 174.700 -0.451 0.000 1.083 152 T CA 1.342 63.201 62.100 -0.400 0.000 1.179 152 T CB -0.782 67.683 68.868 -0.672 0.000 0.863 152 T HN 0.498 nan 8.240 nan 0.000 0.412 153 H N 0.553 119.427 119.070 -0.327 0.000 2.551 153 H HA 0.479 5.031 4.556 -0.007 0.000 0.358 153 H C -0.169 175.101 175.328 -0.096 0.000 1.151 153 H CA -0.123 55.744 56.048 -0.303 0.000 1.374 153 H CB 0.882 30.215 29.762 -0.714 0.000 1.473 153 H HN 0.191 nan 8.280 nan 0.000 0.574 154 S N 2.741 118.513 115.700 0.120 0.000 2.520 154 S HA 0.264 4.730 4.470 -0.007 0.000 0.324 154 S C -0.167 174.518 174.600 0.142 0.000 1.069 154 S CA -0.840 57.414 58.200 0.090 0.000 1.121 154 S CB -0.497 62.725 63.200 0.036 0.000 0.971 154 S HN 0.361 nan 8.310 nan 0.000 0.463 155 L N 5.106 126.410 121.223 0.134 0.000 2.462 155 L HA 0.327 4.663 4.340 -0.007 0.000 0.272 155 L C 0.668 177.567 176.870 0.049 0.000 1.166 155 L CA -0.028 54.879 54.840 0.111 0.000 0.880 155 L CB 0.339 42.414 42.059 0.026 0.000 1.142 155 L HN 0.537 nan 8.230 nan 0.000 0.473 156 E N 1.999 122.237 120.200 0.063 0.000 2.232 156 E HA 0.412 4.758 4.350 -0.007 0.000 0.265 156 E C 0.631 177.239 176.600 0.013 0.000 1.001 156 E CA -0.179 56.237 56.400 0.027 0.000 0.870 156 E CB 1.672 31.394 29.700 0.036 0.000 1.175 156 E HN 0.711 nan 8.360 nan 0.000 0.407 157 G N 1.199 109.994 108.800 -0.010 0.000 2.248 157 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.263 157 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.263 157 G C 0.242 175.121 174.900 -0.035 0.000 1.082 157 G CA 0.370 45.461 45.100 -0.015 0.000 0.863 157 G HN 0.394 nan 8.290 nan 0.000 0.495 158 L N -0.061 121.121 121.223 -0.069 0.000 3.360 158 L HA 0.124 4.460 4.340 -0.007 0.000 0.303 158 L C 2.411 179.166 176.870 -0.191 0.000 1.218 158 L CA 0.763 55.541 54.840 -0.103 0.000 1.059 158 L CB 0.150 42.140 42.059 -0.116 0.000 1.468 158 L HN 0.345 nan 8.230 nan 0.000 0.614 159 S N -0.589 115.022 115.700 -0.149 0.000 2.368 159 S HA -0.103 4.363 4.470 -0.007 0.000 0.225 159 S C 1.171 175.721 174.600 -0.083 0.000 1.030 159 S CA 0.839 58.937 58.200 -0.170 0.000 0.999 159 S CB -0.324 62.817 63.200 -0.097 0.000 0.844 159 S HN 0.402 nan 8.310 nan 0.000 0.459 160 S N 2.256 117.966 115.700 0.017 0.000 2.489 160 S HA 0.538 5.004 4.470 -0.007 0.000 0.291 160 S C 0.149 174.876 174.600 0.211 0.000 1.151 160 S CA -0.391 57.871 58.200 0.103 0.000 1.082 160 S CB 1.237 64.460 63.200 0.039 0.000 1.019 160 S HN 0.631 nan 8.310 nan 0.000 0.492 161 S N 3.081 118.929 115.700 0.246 0.000 2.559 161 S HA 0.449 4.915 4.470 -0.007 0.000 0.282 161 S C 1.407 175.941 174.600 -0.109 0.000 1.336 161 S CA 0.291 58.455 58.200 -0.060 0.000 1.037 161 S CB -0.245 62.836 63.200 -0.198 0.000 0.853 161 S HN 2.461 nan 8.310 nan 0.000 0.523 162 G N 1.663 110.299 108.800 -0.273 0.000 2.268 162 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.240 162 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.240 162 G C -0.242 174.360 174.900 -0.496 0.000 1.010 162 G CA 0.165 45.112 45.100 -0.254 0.000 0.618 162 G HN 0.826 nan 8.290 nan 0.000 0.516 163 D N 1.282 121.443 120.400 -0.398 0.000 2.357 163 D HA 0.652 5.288 4.640 -0.007 0.000 0.242 163 D C 0.649 176.637 176.300 -0.520 0.000 1.153 163 D CA 1.140 54.951 54.000 -0.314 0.000 0.918 163 D CB 1.397 42.122 40.800 -0.125 0.000 1.181 163 D HN 0.991 nan 8.370 nan 0.000 0.435 164 A N 0.111 122.782 122.820 -0.248 0.000 2.566 164 A HA 0.779 5.095 4.320 -0.007 0.000 0.292 164 A C -1.014 176.579 177.584 0.016 0.000 1.112 164 A CA -0.640 51.331 52.037 -0.110 0.000 0.707 164 A CB 1.695 20.703 19.000 0.014 0.000 1.302 164 A HN 0.538 nan 8.150 nan 0.000 0.409 165 V N -1.830 118.136 119.914 0.086 0.000 3.077 165 V HA 0.835 4.951 4.120 -0.007 0.000 0.299 165 V C -0.732 175.456 176.094 0.158 0.000 1.276 165 V CA -0.970 61.394 62.300 0.107 0.000 0.993 165 V CB 1.424 33.304 31.823 0.095 0.000 1.076 165 V HN 1.142 nan 8.190 nan 0.000 0.434 166 R N 1.898 122.487 120.500 0.149 0.000 2.560 166 R HA 0.770 5.106 4.340 -0.007 0.000 0.270 166 R C -1.322 175.100 176.300 0.204 0.000 1.074 166 R CA -0.409 55.789 56.100 0.163 0.000 1.140 166 R CB 1.187 31.554 30.300 0.112 0.000 1.073 166 R HN 0.911 nan 8.270 nan 0.000 0.527 167 F N 3.776 123.728 119.950 0.004 0.000 3.287 167 F HA 0.349 4.872 4.527 -0.006 0.000 0.379 167 F C 0.447 176.215 175.800 -0.053 0.000 1.268 167 F CA 0.573 58.542 58.000 -0.052 0.000 1.220 167 F CB 0.894 39.847 39.000 -0.079 0.000 1.687 167 F HN 0.791 nan 8.300 nan 0.000 0.648 168 G N 6.124 114.765 108.800 -0.265 0.000 2.652 168 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.318 168 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.318 168 G C -1.892 173.005 174.900 -0.004 0.000 1.295 168 G CA 0.288 45.300 45.100 -0.147 0.000 0.999 168 G HN 0.480 nan 8.290 nan 0.000 0.548 169 P HA 0.311 nan 4.420 nan 0.000 0.255 169 P C 0.266 177.603 177.300 0.062 0.000 1.301 169 P CA 1.095 64.218 63.100 0.038 0.000 0.817 169 P CB -0.129 31.588 31.700 0.028 0.000 1.259 170 V N -4.024 115.955 119.914 0.108 0.000 3.141 170 V HA 0.592 4.708 4.120 -0.007 0.000 0.312 170 V C -0.796 175.413 176.094 0.192 0.000 1.157 170 V CA -1.417 60.958 62.300 0.124 0.000 1.041 170 V CB 2.747 34.628 31.823 0.096 0.000 1.071 170 V HN -0.152 nan 8.190 nan 0.000 0.441 171 E N 1.269 121.617 120.200 0.246 0.000 2.195 171 E HA 0.649 4.995 4.350 -0.007 0.000 0.271 171 E C -1.635 175.126 176.600 0.268 0.000 0.923 171 E CA -0.906 55.674 56.400 0.300 0.000 0.790 171 E CB 1.978 31.942 29.700 0.441 0.000 1.155 171 E HN 0.793 nan 8.360 nan 0.000 0.402 172 L N 4.932 126.292 121.223 0.230 0.000 2.305 172 L HA 0.484 4.820 4.340 -0.007 0.000 0.284 172 L C -0.838 176.175 176.870 0.238 0.000 1.013 172 L CA -0.791 54.157 54.840 0.181 0.000 0.819 172 L CB 1.065 43.161 42.059 0.062 0.000 1.227 172 L HN 0.540 nan 8.230 nan 0.000 0.417 173 F N 3.474 123.491 119.950 0.112 0.000 2.482 173 F HA 0.398 4.920 4.527 -0.007 0.000 0.331 173 F C -0.891 174.976 175.800 0.112 0.000 1.115 173 F CA -0.719 57.341 58.000 0.099 0.000 0.955 173 F CB 1.524 40.618 39.000 0.157 0.000 1.136 173 F HN 0.352 nan 8.300 nan 0.000 0.452 174 Y N 9.025 129.167 120.300 -0.265 0.000 2.478 174 Y HA 0.471 5.017 4.550 -0.007 0.000 0.329 174 Y C -2.247 173.591 175.900 -0.103 0.000 0.967 174 Y CA -3.192 54.846 58.100 -0.103 0.000 1.255 174 Y CB 1.138 39.514 38.460 -0.140 0.000 1.103 174 Y HN 0.368 nan 8.280 nan 0.000 0.497 175 P HA 0.219 nan 4.420 nan 0.000 0.255 175 P C 0.437 177.464 177.300 -0.454 0.000 1.357 175 P CA 1.028 64.075 63.100 -0.088 0.000 0.839 175 P CB -0.006 31.757 31.700 0.105 0.000 1.356 176 G N 0.556 108.661 108.800 -1.160 0.000 2.829 176 G HA2 -0.002 3.954 3.960 -0.007 0.000 0.628 176 G HA3 -0.002 3.954 3.960 -0.007 0.000 0.628 176 G C -0.236 174.417 174.900 -0.412 0.000 1.412 176 G CA -0.550 44.115 45.100 -0.725 0.000 0.864 176 G HN 0.401 nan 8.290 nan 0.000 0.544 177 A N 0.035 122.768 122.820 -0.145 0.000 2.520 177 A HA 0.778 5.094 4.320 -0.007 0.000 0.245 177 A C 1.057 178.508 177.584 -0.221 0.000 1.072 177 A CA 1.794 53.761 52.037 -0.116 0.000 0.761 177 A CB 0.235 19.215 19.000 -0.034 0.000 1.004 177 A HN 2.612 nan 8.150 nan 0.000 0.499 178 A N 1.478 124.042 122.820 -0.427 0.000 2.597 178 A HA 0.452 4.768 4.320 -0.007 0.000 0.191 178 A C 1.319 178.194 177.584 -1.181 0.000 1.336 178 A CA 0.640 52.108 52.037 -0.949 0.000 1.516 178 A CB -0.812 17.392 19.000 -1.326 0.000 1.849 178 A HN 1.169 nan 8.150 nan 0.000 0.640 179 H N 0.945 118.829 119.070 -1.976 0.000 2.472 179 H HA -0.039 4.513 4.556 -0.007 0.000 0.296 179 H C 0.468 175.489 175.328 -0.512 0.000 1.120 179 H CA 1.928 57.306 56.048 -1.118 0.000 1.250 179 H CB -0.019 29.276 29.762 -0.779 0.000 1.366 179 H HN 0.634 nan 8.280 nan 0.000 0.524 180 S N -3.426 111.972 115.700 -0.503 0.000 2.611 180 S HA 0.152 4.618 4.470 -0.007 0.000 0.268 180 S C 0.981 175.490 174.600 -0.152 0.000 1.156 180 S CA -0.345 57.656 58.200 -0.332 0.000 0.817 180 S CB 0.963 63.921 63.200 -0.403 0.000 1.122 180 S HN 0.285 nan 8.310 nan 0.000 0.466 181 T N -1.814 112.711 114.554 -0.048 0.000 3.007 181 T HA -0.045 4.301 4.350 -0.007 0.000 0.270 181 T C 0.841 175.618 174.700 0.128 0.000 1.107 181 T CA 1.622 63.739 62.100 0.028 0.000 1.118 181 T CB -0.705 68.171 68.868 0.012 0.000 0.889 181 T HN 0.785 nan 8.240 nan 0.000 0.506 182 D N 1.066 121.523 120.400 0.094 0.000 2.479 182 D HA -0.027 4.609 4.640 -0.007 0.000 0.216 182 D C 0.208 176.620 176.300 0.187 0.000 1.110 182 D CA -0.523 53.538 54.000 0.101 0.000 0.841 182 D CB -1.063 39.772 40.800 0.058 0.000 1.040 182 D HN 0.697 nan 8.370 nan 0.000 0.505 183 N N 1.569 120.349 118.700 0.133 0.000 2.294 183 N HA -0.037 4.699 4.740 -0.007 0.000 0.263 183 N C -0.017 175.619 175.510 0.209 0.000 1.281 183 N CA 0.196 53.315 53.050 0.116 0.000 0.846 183 N CB 0.822 39.260 38.487 -0.083 0.000 1.061 183 N HN 0.133 nan 8.380 nan 0.000 0.478 184 L N 1.323 122.662 121.223 0.195 0.000 2.365 184 L HA 0.638 4.974 4.340 -0.007 0.000 0.267 184 L C 0.491 177.453 176.870 0.154 0.000 1.033 184 L CA -1.253 53.711 54.840 0.207 0.000 0.802 184 L CB 1.513 43.663 42.059 0.152 0.000 1.267 184 L HN 0.515 nan 8.230 nan 0.000 0.457 185 V N -1.411 118.609 119.914 0.177 0.000 3.141 185 V HA 0.772 4.888 4.120 -0.007 0.000 0.312 185 V C -0.832 175.352 176.094 0.150 0.000 1.157 185 V CA -0.742 61.632 62.300 0.124 0.000 1.041 185 V CB 2.176 34.014 31.823 0.024 0.000 1.071 185 V HN 0.395 nan 8.190 nan 0.000 0.441 186 V N 1.379 121.363 119.914 0.117 0.000 2.623 186 V HA 0.462 4.578 4.120 -0.007 0.000 0.304 186 V C -1.559 174.556 176.094 0.035 0.000 1.054 186 V CA -0.366 61.998 62.300 0.108 0.000 0.882 186 V CB 1.660 33.556 31.823 0.121 0.000 1.002 186 V HN 0.937 nan 8.190 nan 0.000 0.424 187 Y N 4.117 124.344 120.300 -0.122 0.000 2.335 187 Y HA 0.659 5.205 4.550 -0.007 0.000 0.338 187 Y C -0.248 175.653 175.900 0.000 0.000 0.977 187 Y CA -0.787 57.212 58.100 -0.168 0.000 1.114 187 Y CB 2.013 40.307 38.460 -0.275 0.000 1.182 187 Y HN 0.385 nan 8.280 nan 0.000 0.463 188 V N 10.181 129.757 119.914 -0.562 0.000 2.270 188 V HA 0.191 4.307 4.120 -0.007 0.000 0.263 188 V C -1.802 173.974 176.094 -0.529 0.000 1.066 188 V CA -1.457 60.621 62.300 -0.371 0.000 0.857 188 V CB 0.781 32.456 31.823 -0.245 0.000 1.099 188 V HN 0.752 nan 8.190 nan 0.000 0.476 189 P HA -0.151 nan 4.420 nan 0.000 0.218 189 P C 1.920 179.199 177.300 -0.035 0.000 1.148 189 P CA 1.230 64.323 63.100 -0.013 0.000 0.822 189 P CB 0.258 32.096 31.700 0.229 0.000 0.784 190 S N -0.773 114.896 115.700 -0.053 0.000 2.428 190 S HA -0.219 4.247 4.470 -0.007 0.000 0.240 190 S C 1.512 176.074 174.600 -0.062 0.000 1.036 190 S CA 1.761 59.936 58.200 -0.043 0.000 1.009 190 S CB -0.666 62.502 63.200 -0.054 0.000 0.803 190 S HN 0.245 nan 8.310 nan 0.000 0.486 191 A N -0.795 121.953 122.820 -0.119 0.000 2.733 191 A HA 0.475 4.791 4.320 -0.007 0.000 0.232 191 A C 0.521 178.032 177.584 -0.121 0.000 1.251 191 A CA 0.443 52.414 52.037 -0.109 0.000 1.015 191 A CB -0.162 18.764 19.000 -0.123 0.000 1.291 191 A HN 0.548 nan 8.150 nan 0.000 0.595 192 N N -1.152 117.421 118.700 -0.212 0.000 2.829 192 N HA -0.141 4.595 4.740 -0.007 0.000 0.250 192 N C -0.355 175.095 175.510 -0.101 0.000 1.090 192 N CA 0.691 53.712 53.050 -0.049 0.000 0.781 192 N CB -1.416 37.137 38.487 0.111 0.000 1.124 192 N HN 0.289 nan 8.380 nan 0.000 0.559 193 V N 0.848 120.578 119.914 -0.305 0.000 2.649 193 V HA 0.487 4.603 4.120 -0.007 0.000 0.292 193 V C 0.260 176.204 176.094 -0.251 0.000 1.055 193 V CA -0.328 61.850 62.300 -0.204 0.000 1.023 193 V CB 1.517 33.240 31.823 -0.166 0.000 0.992 193 V HN 0.200 nan 8.190 nan 0.000 0.480 194 L N 5.483 126.682 121.223 -0.040 0.000 2.406 194 L HA 0.494 4.830 4.340 -0.007 0.000 0.272 194 L C -1.287 175.609 176.870 0.043 0.000 0.980 194 L CA -0.523 54.325 54.840 0.014 0.000 0.831 194 L CB 1.524 43.620 42.059 0.062 0.000 1.253 194 L HN 0.628 nan 8.230 nan 0.000 0.406 195 Y N 4.214 124.459 120.300 -0.092 0.000 2.417 195 Y HA 0.571 5.118 4.550 -0.006 0.000 0.336 195 Y C 0.979 176.835 175.900 -0.073 0.000 0.961 195 Y CA 0.090 58.146 58.100 -0.073 0.000 1.215 195 Y CB 1.826 40.248 38.460 -0.064 0.000 1.120 195 Y HN 0.752 nan 8.280 nan 0.000 0.499 196 G N 3.210 111.785 108.800 -0.375 0.000 2.494 196 G HA2 0.329 4.285 3.960 -0.007 0.000 0.216 196 G HA3 0.329 4.285 3.960 -0.007 0.000 0.216 196 G C 0.800 175.472 174.900 -0.380 0.000 1.140 196 G CA 0.476 45.400 45.100 -0.294 0.000 0.801 196 G HN 1.315 nan 8.290 nan 0.000 0.536 197 G N -1.170 107.200 108.800 -0.718 0.000 2.642 197 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.231 197 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.231 197 G C 0.795 175.495 174.900 -0.333 0.000 1.338 197 G CA -0.053 44.734 45.100 -0.521 0.000 0.883 197 G HN 0.581 nan 8.290 nan 0.000 0.570 198 C N 1.500 120.642 119.300 -0.264 0.000 2.525 198 C HA 0.431 4.887 4.460 -0.007 0.000 0.279 198 C C 2.673 177.419 174.990 -0.406 0.000 1.437 198 C CA 1.311 60.084 59.018 -0.408 0.000 1.704 198 C CB -1.738 25.537 27.740 -0.775 0.000 1.672 198 C HN 1.203 nan 8.230 nan 0.000 0.582 199 A N -0.655 121.996 122.820 -0.280 0.000 2.308 199 A HA 0.415 4.731 4.320 -0.007 0.000 0.217 199 A C 0.467 178.018 177.584 -0.054 0.000 1.216 199 A CA 0.503 52.387 52.037 -0.255 0.000 0.864 199 A CB 0.253 19.039 19.000 -0.356 0.000 0.902 199 A HN 0.302 nan 8.150 nan 0.000 0.499 200 V N 1.074 120.911 119.914 -0.129 0.000 2.525 200 V HA 0.274 4.390 4.120 -0.007 0.000 0.299 200 V C -0.957 175.102 176.094 -0.059 0.000 1.034 200 V CA -0.740 61.486 62.300 -0.124 0.000 0.863 200 V CB 1.189 32.957 31.823 -0.092 0.000 0.999 200 V HN 0.586 nan 8.190 nan 0.000 0.423 201 H N 2.057 121.192 119.070 0.108 0.000 2.482 201 H HA 0.468 5.021 4.556 -0.006 0.000 0.344 201 H C 0.243 175.660 175.328 0.149 0.000 1.151 201 H CA -0.796 55.324 56.048 0.120 0.000 1.300 201 H CB 1.325 31.141 29.762 0.091 0.000 1.494 201 H HN 0.804 nan 8.280 nan 0.000 0.542 202 E N 2.105 122.465 120.200 0.266 0.000 2.392 202 E HA 0.020 4.366 4.350 -0.007 0.000 0.256 202 E C 0.326 177.025 176.600 0.165 0.000 1.145 202 E CA -0.480 56.012 56.400 0.154 0.000 0.929 202 E CB 0.870 30.622 29.700 0.085 0.000 0.998 202 E HN 0.561 nan 8.360 nan 0.000 0.442 203 L N 1.448 122.635 121.223 -0.060 0.000 2.012 203 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 203 L C 2.630 179.369 176.870 -0.218 0.000 1.073 203 L CA 1.829 56.416 54.840 -0.422 0.000 0.748 203 L CB -0.727 41.140 42.059 -0.320 0.000 0.891 203 L HN 0.800 nan 8.230 nan 0.000 0.431 204 S N -0.094 115.569 115.700 -0.061 0.000 2.584 204 S HA -0.172 4.294 4.470 -0.007 0.000 0.240 204 S C 1.118 175.750 174.600 0.053 0.000 0.975 204 S CA 0.205 58.400 58.200 -0.009 0.000 0.949 204 S CB -0.409 62.791 63.200 -0.001 0.000 0.761 204 S HN 0.315 nan 8.310 nan 0.000 0.536 205 R N 0.894 121.475 120.500 0.135 0.000 2.205 205 R HA 0.311 4.647 4.340 -0.007 0.000 0.342 205 R C 0.311 176.713 176.300 0.170 0.000 1.058 205 R CA 0.122 56.306 56.100 0.139 0.000 0.904 205 R CB 0.355 30.733 30.300 0.130 0.000 1.089 205 R HN 0.193 nan 8.270 nan 0.000 0.471 206 T N 0.900 115.503 114.554 0.081 0.000 3.081 206 T HA -0.012 4.334 4.350 -0.007 0.000 0.255 206 T C 0.557 175.262 174.700 0.009 0.000 1.113 206 T CA 0.555 62.696 62.100 0.069 0.000 1.082 206 T CB 0.138 69.036 68.868 0.050 0.000 0.939 206 T HN 0.636 nan 8.240 nan 0.000 0.506 207 S N 0.808 116.488 115.700 -0.032 0.000 2.621 207 S HA 0.794 5.260 4.470 -0.007 0.000 0.302 207 S C -0.178 174.282 174.600 -0.232 0.000 1.093 207 S CA -1.028 57.138 58.200 -0.058 0.000 1.017 207 S CB 1.711 64.913 63.200 0.004 0.000 1.077 207 S HN 0.289 nan 8.310 nan 0.000 0.517 208 A N 1.765 124.457 122.820 -0.212 0.000 2.425 208 A HA 0.624 4.940 4.320 -0.007 0.000 0.249 208 A C 0.994 178.478 177.584 -0.165 0.000 1.084 208 A CA -0.031 51.825 52.037 -0.301 0.000 0.781 208 A CB -0.550 18.221 19.000 -0.383 0.000 1.019 208 A HN 1.265 nan 8.150 nan 0.000 0.490 209 G N 1.095 109.849 108.800 -0.077 0.000 2.679 209 G HA2 0.225 4.181 3.960 -0.007 0.000 0.202 209 G HA3 0.225 4.181 3.960 -0.007 0.000 0.202 209 G C 0.477 175.442 174.900 0.109 0.000 1.566 209 G CA -0.092 45.034 45.100 0.043 0.000 1.074 209 G HN 0.921 nan 8.290 nan 0.000 0.564 210 N N -0.011 118.776 118.700 0.145 0.000 2.294 210 N HA 0.009 4.745 4.740 -0.007 0.000 0.263 210 N C 0.821 176.408 175.510 0.129 0.000 1.281 210 N CA 0.766 53.902 53.050 0.143 0.000 0.846 210 N CB 1.114 39.661 38.487 0.100 0.000 1.061 210 N HN 0.585 nan 8.380 nan 0.000 0.478 211 V N 1.108 121.073 119.914 0.084 0.000 3.432 211 V HA 0.433 4.549 4.120 -0.007 0.000 0.298 211 V C 1.738 177.864 176.094 0.053 0.000 1.464 211 V CA 0.433 62.773 62.300 0.067 0.000 1.046 211 V CB -0.526 31.310 31.823 0.023 0.000 0.887 211 V HN 0.587 nan 8.190 nan 0.000 0.441 212 A N 1.557 124.412 122.820 0.059 0.000 1.896 212 A HA -0.283 4.033 4.320 -0.007 0.000 0.220 212 A C 1.758 179.389 177.584 0.077 0.000 1.206 212 A CA 2.736 54.816 52.037 0.071 0.000 0.647 212 A CB -0.672 18.376 19.000 0.081 0.000 0.828 212 A HN 0.665 nan 8.150 nan 0.000 0.455 213 D N -1.059 119.388 120.400 0.078 0.000 2.395 213 D HA 0.437 5.073 4.640 -0.007 0.000 0.213 213 D C 0.726 177.008 176.300 -0.031 0.000 1.110 213 D CA 0.611 54.666 54.000 0.091 0.000 0.835 213 D CB 0.213 41.178 40.800 0.275 0.000 0.965 213 D HN 0.491 nan 8.370 nan 0.000 0.505 214 A N 0.824 123.607 122.820 -0.062 0.000 2.251 214 A HA 0.262 4.578 4.320 -0.007 0.000 0.278 214 A C 0.129 177.723 177.584 0.017 0.000 1.206 214 A CA -0.066 51.928 52.037 -0.072 0.000 0.822 214 A CB 0.695 19.730 19.000 0.059 0.000 1.187 214 A HN -0.004 nan 8.150 nan 0.000 0.504 215 D N -0.286 120.153 120.400 0.064 0.000 2.328 215 D HA 0.325 4.961 4.640 -0.007 0.000 0.243 215 D C 0.264 176.679 176.300 0.192 0.000 1.324 215 D CA -0.255 53.799 54.000 0.091 0.000 0.966 215 D CB 0.602 41.424 40.800 0.037 0.000 1.324 215 D HN 0.287 nan 8.370 nan 0.000 0.549 216 L N 1.920 123.264 121.223 0.202 0.000 2.291 216 L HA 0.058 4.394 4.340 -0.007 0.000 0.214 216 L C 2.644 179.611 176.870 0.162 0.000 1.120 216 L CA 1.110 56.081 54.840 0.217 0.000 0.799 216 L CB -0.328 41.813 42.059 0.136 0.000 0.925 216 L HN 0.358 nan 8.230 nan 0.000 0.446 217 A N 0.359 123.252 122.820 0.122 0.000 1.851 217 A HA -0.264 4.052 4.320 -0.007 0.000 0.216 217 A C 2.320 179.964 177.584 0.100 0.000 1.195 217 A CA 2.217 54.308 52.037 0.090 0.000 0.622 217 A CB -0.504 18.536 19.000 0.067 0.000 0.831 217 A HN 0.357 nan 8.150 nan 0.000 0.444 218 E N -1.560 118.704 120.200 0.106 0.000 2.299 218 E HA -0.073 4.274 4.350 -0.007 0.000 0.193 218 E C 1.572 178.261 176.600 0.148 0.000 0.998 218 E CA 0.317 56.770 56.400 0.089 0.000 0.851 218 E CB -0.295 29.430 29.700 0.042 0.000 0.795 218 E HN 0.659 nan 8.360 nan 0.000 0.492 219 W N 2.545 123.836 121.300 -0.016 0.000 2.290 219 W HA -0.183 4.474 4.660 -0.004 0.000 0.328 219 W C -1.037 175.463 176.519 -0.031 0.000 1.272 219 W CA 2.072 59.401 57.345 -0.026 0.000 1.262 219 W CB -1.868 27.579 29.460 -0.023 0.000 1.151 219 W HN 0.167 nan 8.180 nan 0.000 0.473 220 P HA -0.165 nan 4.420 nan 0.000 0.216 220 P C 1.582 178.957 177.300 0.125 0.000 1.150 220 P CA 2.933 66.124 63.100 0.151 0.000 0.837 220 P CB -0.357 31.377 31.700 0.057 0.000 0.786 221 T N 0.099 114.715 114.554 0.103 0.000 2.674 221 T HA -0.108 4.238 4.350 -0.007 0.000 0.265 221 T C 2.161 176.895 174.700 0.056 0.000 1.039 221 T CA 1.893 64.031 62.100 0.063 0.000 1.150 221 T CB -1.093 67.801 68.868 0.044 0.000 0.864 221 T HN 0.126 nan 8.240 nan 0.000 0.427 222 S N 1.062 116.791 115.700 0.048 0.000 2.389 222 S HA -0.160 4.306 4.470 -0.007 0.000 0.231 222 S C 2.304 176.919 174.600 0.026 0.000 1.052 222 S CA 1.306 59.504 58.200 -0.004 0.000 1.053 222 S CB -0.750 62.394 63.200 -0.094 0.000 0.886 222 S HN 0.333 nan 8.310 nan 0.000 0.456 223 V N 1.178 121.145 119.914 0.090 0.000 2.343 223 V HA -0.184 3.932 4.120 -0.007 0.000 0.247 223 V C 2.413 178.527 176.094 0.033 0.000 1.051 223 V CA 2.056 64.402 62.300 0.076 0.000 1.036 223 V CB -0.723 31.172 31.823 0.120 0.000 0.654 223 V HN 0.405 nan 8.190 nan 0.000 0.451 224 E N 0.500 120.722 120.200 0.038 0.000 2.038 224 E HA -0.256 4.090 4.350 -0.007 0.000 0.195 224 E C 2.384 178.992 176.600 0.013 0.000 1.000 224 E CA 1.467 57.880 56.400 0.023 0.000 0.803 224 E CB -0.281 29.434 29.700 0.026 0.000 0.750 224 E HN 0.381 nan 8.360 nan 0.000 0.448 225 R N -0.184 120.332 120.500 0.027 0.000 2.226 225 R HA -0.169 4.167 4.340 -0.007 0.000 0.246 225 R C 1.868 178.141 176.300 -0.045 0.000 1.161 225 R CA 1.255 57.384 56.100 0.049 0.000 0.997 225 R CB -0.181 30.186 30.300 0.112 0.000 0.870 225 R HN 0.306 nan 8.270 nan 0.000 0.465 226 I N 0.071 120.591 120.570 -0.083 0.000 2.404 226 I HA -0.263 3.903 4.170 -0.007 0.000 0.231 226 I C 2.264 178.347 176.117 -0.057 0.000 1.064 226 I CA 0.944 62.154 61.300 -0.151 0.000 1.383 226 I CB -0.576 37.367 38.000 -0.095 0.000 1.171 226 I HN 0.201 nan 8.210 nan 0.000 0.422 227 Q N 1.437 121.226 119.800 -0.019 0.000 2.290 227 Q HA -0.310 4.026 4.340 -0.007 0.000 0.211 227 Q C 1.964 177.952 176.000 -0.020 0.000 0.991 227 Q CA 1.817 57.620 55.803 -0.000 0.000 0.893 227 Q CB -0.551 28.190 28.738 0.004 0.000 0.913 227 Q HN 0.485 nan 8.270 nan 0.000 0.428 228 K N 0.859 121.238 120.400 -0.035 0.000 1.973 228 K HA -0.250 4.066 4.320 -0.007 0.000 0.210 228 K C 2.005 178.535 176.600 -0.116 0.000 1.045 228 K CA 1.695 57.949 56.287 -0.055 0.000 0.937 228 K CB -0.295 32.187 32.500 -0.029 0.000 0.721 228 K HN 0.353 nan 8.250 nan 0.000 0.438 229 H N -1.495 117.412 119.070 -0.271 0.000 2.457 229 H HA -0.120 4.432 4.556 -0.007 0.000 0.297 229 H C -0.202 174.650 175.328 -0.793 0.000 1.092 229 H CA 1.552 57.300 56.048 -0.500 0.000 1.309 229 H CB 0.180 29.563 29.762 -0.632 0.000 1.382 229 H HN 0.197 nan 8.280 nan 0.000 0.535 230 Y N -0.594 119.599 120.300 -0.179 0.000 2.747 230 Y HA 0.251 4.797 4.550 -0.007 0.000 0.362 230 Y C -1.909 173.891 175.900 -0.167 0.000 1.026 230 Y CA -2.422 55.507 58.100 -0.285 0.000 1.135 230 Y CB 1.119 39.350 38.460 -0.381 0.000 1.175 230 Y HN 0.213 nan 8.280 nan 0.000 0.643 231 P HA -0.028 nan 4.420 nan 0.000 0.228 231 P C 0.539 177.851 177.300 0.021 0.000 1.166 231 P CA 0.818 63.908 63.100 -0.016 0.000 0.812 231 P CB 0.467 32.139 31.700 -0.047 0.000 0.857 232 E N 0.258 120.477 120.200 0.030 0.000 2.416 232 E HA 0.243 4.589 4.350 -0.007 0.000 0.189 232 E C 0.527 177.218 176.600 0.151 0.000 1.091 232 E CA -0.399 56.047 56.400 0.076 0.000 0.889 232 E CB -1.340 28.404 29.700 0.073 0.000 1.015 232 E HN 0.096 nan 8.360 nan 0.000 0.479 233 A N 1.202 124.126 122.820 0.174 0.000 2.473 233 A HA 0.092 4.408 4.320 -0.007 0.000 0.282 233 A C 0.805 178.468 177.584 0.132 0.000 1.163 233 A CA -0.262 51.921 52.037 0.245 0.000 0.827 233 A CB -0.079 19.071 19.000 0.250 0.000 1.098 233 A HN 0.190 nan 8.150 nan 0.000 0.515 234 E N 1.701 121.965 120.200 0.107 0.000 2.001 234 E HA -0.044 4.302 4.350 -0.007 0.000 0.193 234 E C 0.201 176.823 176.600 0.036 0.000 0.994 234 E CA 1.344 57.777 56.400 0.054 0.000 0.815 234 E CB -0.010 29.709 29.700 0.033 0.000 0.770 234 E HN 0.517 nan 8.360 nan 0.000 0.453 235 V N 1.374 121.302 119.914 0.024 0.000 2.481 235 V HA 0.245 4.361 4.120 -0.007 0.000 0.286 235 V C -0.253 175.850 176.094 0.015 0.000 1.042 235 V CA -0.569 61.738 62.300 0.012 0.000 0.928 235 V CB 1.683 33.509 31.823 0.005 0.000 0.986 235 V HN -0.033 nan 8.190 nan 0.000 0.462 236 V N 5.981 125.898 119.914 0.004 0.000 2.628 236 V HA 0.558 4.674 4.120 -0.007 0.000 0.306 236 V C -0.347 175.732 176.094 -0.025 0.000 1.045 236 V CA -0.546 61.752 62.300 -0.004 0.000 0.905 236 V CB 2.020 33.839 31.823 -0.006 0.000 0.997 236 V HN 0.674 nan 8.190 nan 0.000 0.436 237 I N 6.450 127.005 120.570 -0.024 0.000 2.436 237 I HA 0.465 4.631 4.170 -0.007 0.000 0.289 237 I C -2.400 173.631 176.117 -0.144 0.000 1.010 237 I CA -1.882 59.393 61.300 -0.041 0.000 1.098 237 I CB 2.820 40.879 38.000 0.098 0.000 1.266 237 I HN 0.470 nan 8.210 nan 0.000 0.434 238 P HA 0.173 nan 4.420 nan 0.000 0.282 238 P C 0.706 177.876 177.300 -0.216 0.000 1.259 238 P CA -0.354 62.661 63.100 -0.141 0.000 0.826 238 P CB 1.351 33.036 31.700 -0.025 0.000 1.064 239 G N 1.115 109.757 108.800 -0.264 0.000 2.513 239 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.219 239 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.219 239 G C 0.413 174.991 174.900 -0.536 0.000 1.160 239 G CA 0.925 45.785 45.100 -0.401 0.000 0.767 239 G HN 0.653 nan 8.290 nan 0.000 0.571 240 H N -0.721 118.378 119.070 0.047 0.000 2.667 240 H HA 0.519 5.071 4.556 -0.006 0.000 0.353 240 H C 0.614 176.014 175.328 0.120 0.000 1.072 240 H CA -0.084 56.041 56.048 0.128 0.000 1.214 240 H CB 1.520 31.395 29.762 0.188 0.000 1.600 240 H HN 0.630 nan 8.280 nan 0.000 0.527 241 G N 1.151 110.092 108.800 0.234 0.000 2.526 241 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.250 241 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.250 241 G C -1.312 173.602 174.900 0.023 0.000 1.289 241 G CA -1.094 44.102 45.100 0.160 0.000 0.947 241 G HN 0.388 nan 8.290 nan 0.000 0.517 242 L N 2.588 123.770 121.223 -0.069 0.000 2.455 242 L HA 0.418 4.754 4.340 -0.007 0.000 0.272 242 L C -1.399 175.261 176.870 -0.352 0.000 1.174 242 L CA -0.694 53.967 54.840 -0.299 0.000 0.869 242 L CB 0.225 42.185 42.059 -0.164 0.000 1.130 242 L HN 0.459 nan 8.230 nan 0.000 0.474 243 P HA 0.420 nan 4.420 nan 0.000 0.282 243 P C -0.200 176.988 177.300 -0.185 0.000 1.249 243 P CA -0.375 62.532 63.100 -0.322 0.000 0.806 243 P CB 1.552 33.047 31.700 -0.343 0.000 0.984 244 G N 0.532 109.271 108.800 -0.101 0.000 3.302 244 G HA2 0.682 4.638 3.960 -0.007 0.000 0.170 244 G HA3 0.682 4.638 3.960 -0.007 0.000 0.170 244 G C -0.376 174.507 174.900 -0.029 0.000 1.119 244 G CA -0.377 44.686 45.100 -0.061 0.000 0.826 244 G HN 0.651 nan 8.290 nan 0.000 0.646 245 G N -1.528 107.263 108.800 -0.014 0.000 3.209 245 G HA2 0.450 4.406 3.960 -0.007 0.000 0.236 245 G HA3 0.450 4.406 3.960 -0.007 0.000 0.236 245 G C 0.667 175.573 174.900 0.011 0.000 1.329 245 G CA -0.630 44.472 45.100 0.003 0.000 1.015 245 G HN 0.426 nan 8.290 nan 0.000 0.571 246 L N 0.908 122.144 121.223 0.020 0.000 2.263 246 L HA -0.102 4.234 4.340 -0.007 0.000 0.216 246 L C 2.653 179.537 176.870 0.023 0.000 1.111 246 L CA 1.687 56.542 54.840 0.025 0.000 0.773 246 L CB -0.328 41.748 42.059 0.028 0.000 0.906 246 L HN 0.674 nan 8.230 nan 0.000 0.439 247 D N 0.374 120.786 120.400 0.020 0.000 2.158 247 D HA -0.266 4.370 4.640 -0.007 0.000 0.197 247 D C 1.989 178.323 176.300 0.055 0.000 0.995 247 D CA 1.398 55.414 54.000 0.028 0.000 0.846 247 D CB -0.545 40.262 40.800 0.012 0.000 0.941 247 D HN 0.432 nan 8.370 nan 0.000 0.456 248 L N -0.005 121.248 121.223 0.050 0.000 2.349 248 L HA -0.108 4.228 4.340 -0.007 0.000 0.220 248 L C 2.553 179.474 176.870 0.085 0.000 1.130 248 L CA 0.567 55.461 54.840 0.091 0.000 0.791 248 L CB -0.642 41.449 42.059 0.053 0.000 0.918 248 L HN 0.012 nan 8.230 nan 0.000 0.444 249 L N -0.899 120.353 121.223 0.047 0.000 2.209 249 L HA -0.088 4.248 4.340 -0.007 0.000 0.207 249 L C 2.658 179.544 176.870 0.027 0.000 1.094 249 L CA 0.440 55.297 54.840 0.028 0.000 0.790 249 L CB -0.388 41.682 42.059 0.018 0.000 0.932 249 L HN 0.176 nan 8.230 nan 0.000 0.447 250 Q N 0.095 119.921 119.800 0.044 0.000 2.020 250 Q HA -0.235 4.101 4.340 -0.007 0.000 0.198 250 Q C 2.232 178.260 176.000 0.048 0.000 0.974 250 Q CA 1.860 57.686 55.803 0.039 0.000 0.829 250 Q CB -0.338 28.427 28.738 0.045 0.000 0.894 250 Q HN 0.485 nan 8.270 nan 0.000 0.433 251 H N -0.685 118.383 119.070 -0.004 0.000 2.357 251 H HA -0.113 4.439 4.556 -0.007 0.000 0.296 251 H C 1.544 176.869 175.328 -0.004 0.000 1.108 251 H CA 2.491 58.539 56.048 0.000 0.000 1.273 251 H CB -0.272 29.496 29.762 0.011 0.000 1.367 251 H HN 0.317 nan 8.280 nan 0.000 0.498 252 T N 0.133 114.591 114.554 -0.160 0.000 2.867 252 T HA -0.047 4.299 4.350 -0.007 0.000 0.268 252 T C 2.250 176.787 174.700 -0.272 0.000 1.057 252 T CA 1.106 63.060 62.100 -0.245 0.000 1.136 252 T CB -0.618 68.156 68.868 -0.156 0.000 0.874 252 T HN 0.563 nan 8.240 nan 0.000 0.466 253 A N 2.394 125.120 122.820 -0.157 0.000 1.858 253 A HA -0.169 4.147 4.320 -0.007 0.000 0.216 253 A C 2.141 179.637 177.584 -0.148 0.000 1.190 253 A CA 1.837 53.794 52.037 -0.133 0.000 0.617 253 A CB -0.974 17.996 19.000 -0.051 0.000 0.827 253 A HN 0.609 nan 8.150 nan 0.000 0.443 254 N N -0.158 118.469 118.700 -0.121 0.000 2.021 254 N HA -0.192 4.544 4.740 -0.007 0.000 0.198 254 N C 1.627 177.057 175.510 -0.135 0.000 1.041 254 N CA 1.822 54.814 53.050 -0.097 0.000 0.862 254 N CB -0.392 38.065 38.487 -0.050 0.000 1.048 254 N HN 0.254 nan 8.380 nan 0.000 0.427 255 V N 0.947 120.727 119.914 -0.224 0.000 2.332 255 V HA -0.179 3.937 4.120 -0.007 0.000 0.248 255 V C 2.260 178.241 176.094 -0.189 0.000 1.055 255 V CA 1.337 63.516 62.300 -0.201 0.000 1.038 255 V CB -0.415 31.248 31.823 -0.266 0.000 0.651 255 V HN 0.185 nan 8.190 nan 0.000 0.450 256 V N -0.610 119.124 119.914 -0.300 0.000 2.358 256 V HA -0.160 3.956 4.120 -0.007 0.000 0.246 256 V C 2.427 178.420 176.094 -0.167 0.000 1.047 256 V CA 1.644 63.722 62.300 -0.370 0.000 1.035 256 V CB -0.577 30.837 31.823 -0.683 0.000 0.658 256 V HN 0.398 nan 8.190 nan 0.000 0.452 257 K N -0.011 120.315 120.400 -0.123 0.000 2.486 257 K HA 0.085 4.401 4.320 -0.007 0.000 0.194 257 K C 1.761 178.341 176.600 -0.033 0.000 1.033 257 K CA 0.984 57.237 56.287 -0.057 0.000 1.004 257 K CB 0.093 32.565 32.500 -0.046 0.000 0.798 257 K HN 0.475 nan 8.250 nan 0.000 0.495 258 A N -0.683 122.116 122.820 -0.035 0.000 1.942 258 A HA -0.057 4.259 4.320 -0.007 0.000 0.209 258 A C 1.856 179.441 177.584 0.000 0.000 1.214 258 A CA 0.375 52.401 52.037 -0.019 0.000 0.686 258 A CB -0.569 18.416 19.000 -0.025 0.000 0.871 258 A HN 0.363 nan 8.150 nan 0.000 0.460 259 H N 0.230 119.253 119.070 -0.079 0.000 2.561 259 H HA 0.050 4.606 4.556 -0.000 0.000 0.278 259 H C 1.405 176.709 175.328 -0.040 0.000 1.014 259 H CA 1.278 57.289 56.048 -0.061 0.000 1.211 259 H CB 0.120 29.833 29.762 -0.081 0.000 1.365 259 H HN 0.351 nan 8.280 nan 0.000 0.594 260 K N 0.478 120.918 120.400 0.066 0.000 2.155 260 K HA -0.025 4.291 4.320 -0.007 0.000 0.203 260 K C 0.817 177.406 176.600 -0.018 0.000 1.052 260 K CA 0.763 57.079 56.287 0.048 0.000 0.948 260 K CB 0.284 32.806 32.500 0.036 0.000 0.728 260 K HN 0.550 nan 8.250 nan 0.000 0.448 261 N N 0.000 118.672 118.700 -0.046 0.000 1.763 261 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 261 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 261 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667