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 1xgy_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LVRPGASVKI ScKASGYTFT DYYINWVKQR PGQGLEWIGW DATA SEQUENCE IPRNGNTKYN EKFKGKATLT VDKSSSTAFM QLTSEDSAVY FcATTVSYVM DATA SEQUENCE DYWGQGTTVT VSSAKTTPPS VYPLAPGSAX XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.001 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 2 V N 2.861 122.757 119.914 -0.031 0.000 2.397 2 V HA 0.157 4.274 4.120 -0.005 0.000 0.262 2 V C 0.095 176.175 176.094 -0.025 0.000 1.047 2 V CA 0.776 63.011 62.300 -0.108 0.000 1.003 2 V CB 0.852 32.358 31.823 -0.528 0.000 1.037 2 V HN 0.147 nan 8.190 nan 0.000 0.480 3 Q N 5.121 124.939 119.800 0.031 0.000 2.372 3 Q HA 0.689 5.026 4.340 -0.005 0.000 0.273 3 Q C -1.332 174.714 176.000 0.076 0.000 1.078 3 Q CA -0.747 55.095 55.803 0.065 0.000 0.806 3 Q CB 3.119 31.887 28.738 0.049 0.000 1.332 3 Q HN 0.575 nan 8.270 nan 0.000 0.435 4 L N 2.213 123.488 121.223 0.087 0.000 2.343 4 L HA 0.427 4.764 4.340 -0.005 0.000 0.278 4 L C -0.847 176.055 176.870 0.053 0.000 0.996 4 L CA -0.732 54.150 54.840 0.069 0.000 0.831 4 L CB 1.885 43.986 42.059 0.070 0.000 1.232 4 L HN 0.501 nan 8.230 nan 0.000 0.413 5 Q N 3.409 123.223 119.800 0.023 0.000 2.394 5 Q HA 0.314 4.651 4.340 -0.005 0.000 0.259 5 Q C -0.948 175.062 176.000 0.017 0.000 1.021 5 Q CA -0.295 55.522 55.803 0.023 0.000 0.805 5 Q CB 1.249 29.993 28.738 0.011 0.000 1.226 5 Q HN 0.462 nan 8.270 nan 0.000 0.476 6 Q N 1.192 121.015 119.800 0.037 0.000 2.312 6 Q HA 0.365 4.702 4.340 -0.005 0.000 0.236 6 Q C 0.217 176.254 176.000 0.062 0.000 0.965 6 Q CA -0.267 55.570 55.803 0.056 0.000 0.894 6 Q CB 1.035 29.816 28.738 0.073 0.000 1.225 6 Q HN 0.863 nan 8.270 nan 0.000 0.478 7 S N 0.180 115.932 115.700 0.087 0.000 2.641 7 S HA 0.275 4.743 4.470 -0.005 0.000 0.251 7 S C 0.539 175.179 174.600 0.066 0.000 1.332 7 S CA -0.398 57.851 58.200 0.081 0.000 0.968 7 S CB 0.169 63.435 63.200 0.109 0.000 0.987 7 S HN 0.703 nan 8.310 nan 0.000 0.587 8 G N -0.449 108.384 108.800 0.056 0.000 2.537 8 G HA2 0.590 4.547 3.960 -0.005 0.000 0.297 8 G HA3 0.590 4.547 3.960 -0.005 0.000 0.297 8 G C -2.991 171.936 174.900 0.045 0.000 1.310 8 G CA -1.912 43.213 45.100 0.042 0.000 1.027 8 G HN 0.594 nan 8.290 nan 0.000 0.505 9 P HA 0.206 nan 4.420 nan 0.000 0.268 9 P C -0.687 176.637 177.300 0.040 0.000 1.205 9 P CA 0.249 63.370 63.100 0.036 0.000 0.771 9 P CB 0.801 32.511 31.700 0.017 0.000 0.858 10 E N 1.372 121.604 120.200 0.054 0.000 2.272 10 E HA 0.454 4.801 4.350 -0.005 0.000 0.269 10 E C -1.255 175.385 176.600 0.066 0.000 0.877 10 E CA -0.982 55.449 56.400 0.052 0.000 0.755 10 E CB 2.269 31.999 29.700 0.051 0.000 1.192 10 E HN 0.207 nan 8.360 nan 0.000 0.422 11 L N 3.215 124.477 121.223 0.064 0.000 2.298 11 L HA 0.425 4.762 4.340 -0.005 0.000 0.284 11 L C -1.382 175.549 176.870 0.102 0.000 1.013 11 L CA -0.551 54.346 54.840 0.095 0.000 0.824 11 L CB 1.376 43.485 42.059 0.083 0.000 1.221 11 L HN 0.320 nan 8.230 nan 0.000 0.418 12 V N 4.536 124.516 119.914 0.110 0.000 3.001 12 V HA 0.669 4.786 4.120 -0.005 0.000 0.314 12 V C -0.179 175.969 176.094 0.091 0.000 1.099 12 V CA -1.046 61.306 62.300 0.086 0.000 0.989 12 V CB 2.147 34.005 31.823 0.059 0.000 1.040 12 V HN 0.589 nan 8.190 nan 0.000 0.434 13 R N 2.828 123.367 120.500 0.065 0.000 2.459 13 R HA 0.413 4.750 4.340 -0.005 0.000 0.281 13 R C -2.564 173.756 176.300 0.034 0.000 1.050 13 R CA -2.294 53.836 56.100 0.049 0.000 1.055 13 R CB 0.588 30.909 30.300 0.035 0.000 1.045 13 R HN 0.450 nan 8.270 nan 0.000 0.495 14 P HA -0.018 nan 4.420 nan 0.000 0.265 14 P C 0.571 177.875 177.300 0.008 0.000 1.193 14 P CA 0.680 63.790 63.100 0.016 0.000 0.765 14 P CB 0.714 32.418 31.700 0.007 0.000 0.823 15 G N 1.708 110.511 108.800 0.005 0.000 2.349 15 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.213 15 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.213 15 G C 0.491 175.389 174.900 -0.004 0.000 1.044 15 G CA 0.200 45.299 45.100 -0.002 0.000 0.633 15 G HN 0.850 nan 8.290 nan 0.000 0.506 16 A N 0.218 123.039 122.820 0.002 0.000 2.364 16 A HA 0.744 5.061 4.320 -0.005 0.000 0.258 16 A C 0.932 178.511 177.584 -0.009 0.000 1.131 16 A CA 1.485 53.521 52.037 -0.002 0.000 0.800 16 A CB 0.209 19.213 19.000 0.007 0.000 1.086 16 A HN 2.196 nan 8.150 nan 0.000 0.508 17 S N -1.937 113.753 115.700 -0.017 0.000 2.595 17 S HA 0.730 5.197 4.470 -0.005 0.000 0.281 17 S C -0.744 173.835 174.600 -0.035 0.000 1.117 17 S CA -0.032 58.149 58.200 -0.031 0.000 0.873 17 S CB 1.215 64.391 63.200 -0.041 0.000 1.108 17 S HN 1.850 nan 8.310 nan 0.000 0.477 18 V N -0.946 118.935 119.914 -0.055 0.000 2.962 18 V HA 0.751 4.868 4.120 -0.005 0.000 0.313 18 V C -0.760 175.290 176.094 -0.075 0.000 1.099 18 V CA -0.922 61.346 62.300 -0.053 0.000 0.971 18 V CB 1.708 33.502 31.823 -0.048 0.000 1.028 18 V HN 1.107 nan 8.190 nan 0.000 0.430 19 K N 2.876 123.251 120.400 -0.041 0.000 2.450 19 K HA 0.675 4.992 4.320 -0.005 0.000 0.257 19 K C -1.479 175.157 176.600 0.060 0.000 0.953 19 K CA -0.649 55.626 56.287 -0.021 0.000 0.844 19 K CB 1.516 33.997 32.500 -0.031 0.000 1.103 19 K HN 0.814 nan 8.250 nan 0.000 0.429 20 I N 3.393 123.994 120.570 0.051 0.000 2.359 20 I HA 0.147 4.315 4.170 -0.005 0.000 0.294 20 I C 0.496 176.778 176.117 0.275 0.000 0.987 20 I CA -0.559 60.828 61.300 0.146 0.000 1.225 20 I CB 1.772 39.857 38.000 0.142 0.000 1.366 20 I HN 0.604 nan 8.210 nan 0.000 0.466 21 S N 4.557 120.413 115.700 0.260 0.000 2.672 21 S HA 0.505 4.972 4.470 -0.005 0.000 0.276 21 S C -0.373 174.278 174.600 0.085 0.000 1.207 21 S CA -0.662 57.592 58.200 0.089 0.000 1.002 21 S CB 1.830 65.083 63.200 0.088 0.000 0.998 21 S HN 0.807 nan 8.310 nan 0.000 0.542 22 c N 2.947 121.499 118.600 -0.079 0.000 3.452 22 c HA 0.432 4.999 4.570 -0.005 0.000 0.251 22 c C -0.533 173.489 174.090 -0.113 0.000 1.160 22 c CA -0.731 55.578 56.329 -0.034 0.000 1.328 22 c CB -1.230 41.269 42.510 -0.019 0.000 1.819 22 c HN 0.981 nan 8.230 nan 0.000 0.543 23 K N 3.040 123.363 120.400 -0.128 0.000 2.416 23 K HA 0.531 4.848 4.320 -0.005 0.000 0.283 23 K C 0.321 176.857 176.600 -0.107 0.000 1.037 23 K CA 0.346 56.534 56.287 -0.165 0.000 0.995 23 K CB 0.947 33.374 32.500 -0.122 0.000 0.938 23 K HN 0.682 nan 8.250 nan 0.000 0.475 24 A N 2.177 124.901 122.820 -0.160 0.000 2.330 24 A HA 0.721 5.039 4.320 -0.005 0.000 0.329 24 A C -0.598 176.899 177.584 -0.145 0.000 1.135 24 A CA -0.616 51.393 52.037 -0.047 0.000 0.817 24 A CB 1.148 20.232 19.000 0.141 0.000 1.269 24 A HN 0.736 nan 8.150 nan 0.000 0.469 25 S N -1.153 114.502 115.700 -0.075 0.000 2.552 25 S HA 0.688 5.156 4.470 -0.005 0.000 0.272 25 S C 0.220 174.801 174.600 -0.031 0.000 1.150 25 S CA 0.098 58.233 58.200 -0.107 0.000 0.849 25 S CB 1.040 64.200 63.200 -0.067 0.000 1.113 25 S HN 2.647 nan 8.310 nan 0.000 0.458 26 G N 0.087 108.853 108.800 -0.056 0.000 2.179 26 G HA2 -0.078 3.880 3.960 -0.005 0.000 0.220 26 G HA3 -0.078 3.880 3.960 -0.005 0.000 0.220 26 G C -0.319 174.614 174.900 0.054 0.000 0.990 26 G CA 0.685 45.786 45.100 0.002 0.000 0.646 26 G HN 2.118 nan 8.290 nan 0.000 0.517 27 Y N -1.946 118.293 120.300 -0.102 0.000 2.689 27 Y HA 0.695 5.242 4.550 -0.005 0.000 0.333 27 Y C -0.017 175.894 175.900 0.017 0.000 1.208 27 Y CA -0.762 57.272 58.100 -0.111 0.000 1.055 27 Y CB 0.379 38.659 38.460 -0.301 0.000 1.304 27 Y HN 0.097 nan 8.280 nan 0.000 0.455 28 T N 3.950 118.573 114.554 0.116 0.000 2.961 28 T HA 0.034 4.381 4.350 -0.005 0.000 0.270 28 T C 0.678 175.441 174.700 0.105 0.000 0.926 28 T CA 0.082 62.239 62.100 0.094 0.000 1.112 28 T CB -0.629 68.351 68.868 0.187 0.000 0.926 28 T HN 0.631 nan 8.240 nan 0.000 0.612 29 F N 4.091 123.798 119.950 -0.405 0.000 2.063 29 F HA -0.311 4.213 4.527 -0.005 0.000 0.297 29 F C 2.653 178.485 175.800 0.053 0.000 1.099 29 F CA 2.505 60.312 58.000 -0.322 0.000 1.220 29 F CB -0.963 37.860 39.000 -0.295 0.000 0.972 29 F HN 0.591 nan 8.300 nan 0.000 0.487 30 T N -2.556 111.945 114.554 -0.089 0.000 2.946 30 T HA -0.196 4.151 4.350 -0.005 0.000 0.271 30 T C 1.239 175.796 174.700 -0.237 0.000 1.104 30 T CA 1.639 63.612 62.100 -0.210 0.000 1.114 30 T CB -0.591 68.245 68.868 -0.054 0.000 0.867 30 T HN 0.413 nan 8.240 nan 0.000 0.513 31 D N -0.146 120.155 120.400 -0.164 0.000 2.363 31 D HA 0.182 4.819 4.640 -0.005 0.000 0.214 31 D C -0.784 175.065 176.300 -0.751 0.000 1.093 31 D CA -0.029 53.719 54.000 -0.421 0.000 0.837 31 D CB 0.143 40.662 40.800 -0.468 0.000 0.948 31 D HN 0.523 nan 8.370 nan 0.000 0.507 32 Y N -0.244 119.992 120.300 -0.106 0.000 2.406 32 Y HA 0.278 4.825 4.550 -0.004 0.000 0.340 32 Y C -0.122 175.702 175.900 -0.126 0.000 0.975 32 Y CA -1.403 56.651 58.100 -0.078 0.000 1.056 32 Y CB 0.660 39.060 38.460 -0.100 0.000 1.210 32 Y HN -0.205 nan 8.280 nan 0.000 0.448 33 Y N 2.850 123.058 120.300 -0.153 0.000 2.702 33 Y HA 0.189 4.736 4.550 -0.005 0.000 0.336 33 Y C -0.122 175.724 175.900 -0.090 0.000 1.235 33 Y CA 0.233 58.210 58.100 -0.204 0.000 1.492 33 Y CB 0.117 38.326 38.460 -0.419 0.000 1.308 33 Y HN 0.339 nan 8.280 nan 0.000 0.589 34 I N 3.816 124.470 120.570 0.141 0.000 2.389 34 I HA 0.249 4.416 4.170 -0.005 0.000 0.288 34 I C -0.280 175.937 176.117 0.166 0.000 0.999 34 I CA -0.622 60.723 61.300 0.074 0.000 1.129 34 I CB 1.076 39.130 38.000 0.090 0.000 1.288 34 I HN 0.557 nan 8.210 nan 0.000 0.444 35 N N 4.378 123.078 118.700 0.000 0.000 2.466 35 N HA 0.433 5.170 4.740 -0.005 0.000 0.294 35 N C -1.548 173.847 175.510 -0.192 0.000 1.129 35 N CA -0.486 52.645 53.050 0.136 0.000 0.931 35 N CB 1.768 40.359 38.487 0.174 0.000 1.193 35 N HN 0.402 nan 8.380 nan 0.000 0.500 36 W N 0.830 122.105 121.300 -0.043 0.000 2.600 36 W HA 0.480 5.137 4.660 -0.005 0.000 0.325 36 W C -0.601 175.859 176.519 -0.099 0.000 1.034 36 W CA -0.535 56.769 57.345 -0.067 0.000 1.226 36 W CB 1.245 30.641 29.460 -0.107 0.000 1.379 36 W HN -0.022 nan 8.180 nan 0.000 0.466 37 V N 3.533 123.597 119.914 0.250 0.000 2.680 37 V HA 0.482 4.600 4.120 -0.005 0.000 0.309 37 V C -0.350 175.929 176.094 0.309 0.000 1.052 37 V CA -1.528 60.935 62.300 0.272 0.000 0.908 37 V CB 1.872 33.926 31.823 0.385 0.000 1.001 37 V HN 0.392 nan 8.190 nan 0.000 0.431 38 K N 3.588 124.078 120.400 0.151 0.000 2.244 38 K HA 0.572 4.889 4.320 -0.005 0.000 0.260 38 K C -0.918 175.725 176.600 0.071 0.000 0.951 38 K CA -0.553 55.715 56.287 -0.033 0.000 0.826 38 K CB 1.672 34.130 32.500 -0.070 0.000 1.108 38 K HN 0.787 nan 8.250 nan 0.000 0.433 39 Q N 4.925 124.740 119.800 0.025 0.000 2.320 39 Q HA 0.280 4.617 4.340 -0.005 0.000 0.268 39 Q C -1.292 174.728 176.000 0.032 0.000 1.023 39 Q CA -0.726 55.141 55.803 0.107 0.000 0.744 39 Q CB 1.284 30.180 28.738 0.264 0.000 1.246 39 Q HN 0.578 nan 8.270 nan 0.000 0.462 40 R N 3.788 124.319 120.500 0.051 0.000 2.428 40 R HA 0.283 4.620 4.340 -0.005 0.000 0.294 40 R C -1.758 174.580 176.300 0.063 0.000 1.000 40 R CA -1.866 54.264 56.100 0.051 0.000 0.960 40 R CB 0.861 31.201 30.300 0.067 0.000 1.076 40 R HN 0.494 nan 8.270 nan 0.000 0.475 41 P HA -0.215 nan 4.420 nan 0.000 0.218 41 P C 0.744 178.078 177.300 0.057 0.000 1.150 41 P CA 1.454 64.591 63.100 0.062 0.000 0.841 41 P CB 0.290 32.031 31.700 0.067 0.000 0.784 42 G N -2.555 106.279 108.800 0.057 0.000 3.079 42 G HA2 0.024 3.981 3.960 -0.005 0.000 0.233 42 G HA3 0.024 3.981 3.960 -0.005 0.000 0.233 42 G C 0.405 175.336 174.900 0.052 0.000 1.062 42 G CA -0.031 45.099 45.100 0.051 0.000 0.809 42 G HN 0.255 nan 8.290 nan 0.000 0.535 43 Q N 1.180 121.017 119.800 0.062 0.000 2.788 43 Q HA 0.415 4.752 4.340 -0.005 0.000 0.285 43 Q C 1.267 177.314 176.000 0.078 0.000 1.063 43 Q CA -0.201 55.643 55.803 0.069 0.000 0.958 43 Q CB 1.391 30.176 28.738 0.079 0.000 1.211 43 Q HN 0.325 nan 8.270 nan 0.000 0.478 44 G N 1.776 110.615 108.800 0.064 0.000 2.638 44 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.458 44 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.458 44 G C -0.013 174.938 174.900 0.083 0.000 1.250 44 G CA 0.226 45.363 45.100 0.062 0.000 0.928 44 G HN 0.463 nan 8.290 nan 0.000 0.584 45 L N -0.028 121.253 121.223 0.098 0.000 2.333 45 L HA 0.754 5.091 4.340 -0.005 0.000 0.269 45 L C -0.128 176.851 176.870 0.182 0.000 1.010 45 L CA -0.558 54.365 54.840 0.139 0.000 0.818 45 L CB 2.200 44.334 42.059 0.126 0.000 1.306 45 L HN 0.762 nan 8.230 nan 0.000 0.430 46 E N 0.858 121.191 120.200 0.221 0.000 2.290 46 E HA 0.188 4.536 4.350 -0.005 0.000 0.274 46 E C -1.945 174.813 176.600 0.264 0.000 0.889 46 E CA -0.660 55.897 56.400 0.261 0.000 0.760 46 E CB 1.772 31.642 29.700 0.283 0.000 1.206 46 E HN 0.444 nan 8.360 nan 0.000 0.419 47 W N 8.086 129.453 121.300 0.112 0.000 2.358 47 W HA 0.239 4.896 4.660 -0.005 0.000 0.307 47 W C 0.008 176.506 176.519 -0.036 0.000 1.203 47 W CA -0.521 56.863 57.345 0.064 0.000 1.279 47 W CB 0.521 30.036 29.460 0.093 0.000 1.264 47 W HN 0.600 nan 8.180 nan 0.000 0.474 48 I N 4.816 124.901 120.570 -0.810 0.000 2.235 48 I HA 0.273 4.440 4.170 -0.005 0.000 0.241 48 I C 1.385 176.730 176.117 -1.287 0.000 1.085 48 I CA 1.473 62.143 61.300 -1.050 0.000 1.378 48 I CB -1.774 35.771 38.000 -0.758 0.000 1.076 48 I HN 0.583 nan 8.210 nan 0.000 0.415 49 G N -0.250 107.504 108.800 -1.745 0.000 2.341 49 G HA2 0.267 4.225 3.960 -0.005 0.000 0.293 49 G HA3 0.267 4.225 3.960 -0.005 0.000 0.293 49 G C -1.984 172.674 174.900 -0.404 0.000 1.298 49 G CA -0.428 43.693 45.100 -1.632 0.000 0.868 49 G HN 0.300 nan 8.290 nan 0.000 0.540 50 W N -0.899 120.404 121.300 0.006 0.000 3.032 50 W HA 0.857 5.514 4.660 -0.005 0.000 0.341 50 W C -1.276 175.288 176.519 0.074 0.000 1.202 50 W CA -1.114 56.351 57.345 0.199 0.000 1.132 50 W CB 1.328 31.035 29.460 0.412 0.000 1.465 50 W HN 0.741 nan 8.180 nan 0.000 0.576 51 I N 0.436 121.437 120.570 0.719 0.000 4.020 51 I HA 0.482 4.649 4.170 -0.005 0.000 0.256 51 I C -2.341 173.885 176.117 0.181 0.000 1.058 51 I CA -2.235 59.335 61.300 0.450 0.000 1.397 51 I CB 1.183 39.326 38.000 0.238 0.000 1.298 51 I HN 0.168 nan 8.210 nan 0.000 0.416 52 P HA 0.317 nan 4.420 nan 0.000 0.239 52 P C 1.130 178.323 177.300 -0.179 0.000 0.996 52 P CA 0.508 63.408 63.100 -0.334 0.000 1.182 52 P CB 0.997 32.146 31.700 -0.919 0.000 0.924 53 R N 1.300 121.672 120.500 -0.214 0.000 2.148 53 R HA -0.185 4.153 4.340 -0.005 0.000 0.230 53 R C 1.114 177.374 176.300 -0.067 0.000 1.120 53 R CA 2.748 58.773 56.100 -0.124 0.000 0.902 53 R CB -0.644 29.566 30.300 -0.149 0.000 0.839 53 R HN 0.186 nan 8.270 nan 0.000 0.431 54 N N -0.802 117.852 118.700 -0.076 0.000 2.268 54 N HA 0.107 4.844 4.740 -0.005 0.000 0.204 54 N C 0.577 176.088 175.510 0.002 0.000 1.124 54 N CA 0.670 53.703 53.050 -0.028 0.000 0.838 54 N CB 0.729 39.201 38.487 -0.025 0.000 0.994 54 N HN 0.514 nan 8.380 nan 0.000 0.489 55 G N -0.045 108.755 108.800 -0.000 0.000 2.233 55 G HA2 -0.354 3.604 3.960 -0.005 0.000 0.270 55 G HA3 -0.354 3.604 3.960 -0.005 0.000 0.270 55 G C -0.320 174.625 174.900 0.075 0.000 1.011 55 G CA 0.124 45.251 45.100 0.045 0.000 0.762 55 G HN 0.490 nan 8.290 nan 0.000 0.511 56 N N 0.540 119.290 118.700 0.084 0.000 2.444 56 N HA 0.541 5.278 4.740 -0.005 0.000 0.255 56 N C 0.535 176.193 175.510 0.247 0.000 1.255 56 N CA 1.174 54.318 53.050 0.157 0.000 0.933 56 N CB 1.101 39.704 38.487 0.193 0.000 1.143 56 N HN 0.759 nan 8.380 nan 0.000 0.453 57 T N -2.797 111.853 114.554 0.159 0.000 3.012 57 T HA 0.430 4.777 4.350 -0.005 0.000 0.330 57 T C -0.897 173.526 174.700 -0.461 0.000 1.321 57 T CA -1.059 60.987 62.100 -0.090 0.000 1.067 57 T CB 1.975 70.741 68.868 -0.170 0.000 1.235 57 T HN 0.438 nan 8.240 nan 0.000 0.479 58 K N 1.846 121.589 120.400 -1.095 0.000 2.324 58 K HA 0.656 4.973 4.320 -0.005 0.000 0.253 58 K C -1.661 174.519 176.600 -0.700 0.000 0.932 58 K CA -0.799 54.999 56.287 -0.813 0.000 0.799 58 K CB 1.351 33.245 32.500 -1.010 0.000 1.154 58 K HN 0.659 nan 8.250 nan 0.000 0.425 59 Y N 1.072 121.218 120.300 -0.257 0.000 2.528 59 Y HA 0.288 4.835 4.550 -0.005 0.000 0.335 59 Y C 0.318 176.172 175.900 -0.078 0.000 1.093 59 Y CA -1.004 56.943 58.100 -0.256 0.000 1.134 59 Y CB 1.259 39.634 38.460 -0.142 0.000 1.253 59 Y HN 0.578 nan 8.280 nan 0.000 0.478 60 N N 1.939 120.671 118.700 0.054 0.000 2.458 60 N HA 0.007 4.744 4.740 -0.005 0.000 0.270 60 N C 0.776 176.454 175.510 0.280 0.000 1.102 60 N CA 0.142 53.375 53.050 0.305 0.000 0.967 60 N CB 0.779 39.474 38.487 0.347 0.000 1.078 60 N HN 0.630 nan 8.380 nan 0.000 0.471 61 E N 3.473 123.804 120.200 0.218 0.000 2.164 61 E HA -0.276 4.071 4.350 -0.005 0.000 0.206 61 E C 0.851 177.500 176.600 0.082 0.000 1.032 61 E CA 1.583 58.059 56.400 0.127 0.000 0.832 61 E CB -0.015 29.743 29.700 0.097 0.000 0.742 61 E HN 0.693 nan 8.360 nan 0.000 0.460 62 K N -0.571 119.888 120.400 0.099 0.000 2.360 62 K HA -0.094 4.223 4.320 -0.005 0.000 0.201 62 K C 1.009 177.403 176.600 -0.343 0.000 1.046 62 K CA 0.682 56.910 56.287 -0.099 0.000 0.945 62 K CB -0.108 32.328 32.500 -0.108 0.000 0.750 62 K HN 0.090 nan 8.250 nan 0.000 0.464 63 F N 1.651 121.612 119.950 0.018 0.000 2.750 63 F HA 0.086 4.611 4.527 -0.005 0.000 0.297 63 F C 1.338 177.085 175.800 -0.087 0.000 1.138 63 F CA -0.680 57.315 58.000 -0.007 0.000 1.346 63 F CB 0.161 39.174 39.000 0.022 0.000 0.965 63 F HN -0.128 nan 8.300 nan 0.000 0.514 64 K N 0.391 120.777 120.400 -0.023 0.000 2.006 64 K HA -0.233 4.084 4.320 -0.005 0.000 0.233 64 K C 1.674 178.153 176.600 -0.201 0.000 0.974 64 K CA 2.032 58.250 56.287 -0.115 0.000 1.058 64 K CB -1.407 31.041 32.500 -0.088 0.000 0.697 64 K HN 0.339 nan 8.250 nan 0.000 0.518 65 G N 0.488 109.203 108.800 -0.142 0.000 3.448 65 G HA2 0.075 4.032 3.960 -0.005 0.000 0.261 65 G HA3 0.075 4.032 3.960 -0.005 0.000 0.261 65 G C 1.259 176.099 174.900 -0.101 0.000 1.173 65 G CA -0.033 44.981 45.100 -0.143 0.000 0.835 65 G HN 0.408 nan 8.290 nan 0.000 0.534 66 K N 0.862 121.224 120.400 -0.063 0.000 2.056 66 K HA 0.450 4.767 4.320 -0.005 0.000 0.205 66 K C 1.277 177.883 176.600 0.010 0.000 1.035 66 K CA 0.839 57.127 56.287 0.001 0.000 0.955 66 K CB -0.021 32.523 32.500 0.073 0.000 0.769 66 K HN 0.138 nan 8.250 nan 0.000 0.447 67 A N 0.087 122.946 122.820 0.065 0.000 2.306 67 A HA 0.567 4.884 4.320 -0.005 0.000 0.314 67 A C -0.973 176.634 177.584 0.037 0.000 1.164 67 A CA -0.385 51.666 52.037 0.024 0.000 0.822 67 A CB 1.078 20.105 19.000 0.046 0.000 1.130 67 A HN 0.261 nan 8.150 nan 0.000 0.496 68 T N 3.185 117.743 114.554 0.007 0.000 2.890 68 T HA 0.460 4.808 4.350 -0.005 0.000 0.295 68 T C -0.455 174.258 174.700 0.022 0.000 0.993 68 T CA -0.191 61.960 62.100 0.084 0.000 0.979 68 T CB 0.395 69.256 68.868 -0.012 0.000 0.967 68 T HN 0.478 nan 8.240 nan 0.000 0.441 69 L N 3.978 125.251 121.223 0.083 0.000 2.312 69 L HA 0.728 5.065 4.340 -0.005 0.000 0.281 69 L C 0.802 177.704 176.870 0.054 0.000 1.070 69 L CA -0.617 54.175 54.840 -0.080 0.000 0.805 69 L CB 1.118 43.070 42.059 -0.179 0.000 1.174 69 L HN 0.740 nan 8.230 nan 0.000 0.434 70 T N -0.402 114.217 114.554 0.108 0.000 2.841 70 T HA 0.778 5.125 4.350 -0.005 0.000 0.296 70 T C -0.771 174.112 174.700 0.304 0.000 1.166 70 T CA -0.753 61.455 62.100 0.180 0.000 1.007 70 T CB 2.206 71.159 68.868 0.142 0.000 1.253 70 T HN 0.214 nan 8.240 nan 0.000 0.511 71 V N 0.883 120.978 119.914 0.303 0.000 2.888 71 V HA 0.589 4.706 4.120 -0.005 0.000 0.309 71 V C -1.478 174.823 176.094 0.345 0.000 1.114 71 V CA -0.777 61.749 62.300 0.376 0.000 0.940 71 V CB 2.128 34.156 31.823 0.343 0.000 1.021 71 V HN 1.105 nan 8.190 nan 0.000 0.426 72 D N 2.712 123.329 120.400 0.362 0.000 2.464 72 D HA 0.352 4.989 4.640 -0.005 0.000 0.243 72 D C 0.773 177.162 176.300 0.149 0.000 1.104 72 D CA -0.480 53.670 54.000 0.251 0.000 0.883 72 D CB 1.577 42.568 40.800 0.318 0.000 1.050 72 D HN 0.442 nan 8.370 nan 0.000 0.524 73 K N 0.439 120.958 120.400 0.198 0.000 2.113 73 K HA -0.160 4.157 4.320 -0.005 0.000 0.208 73 K C 1.899 178.526 176.600 0.045 0.000 1.047 73 K CA 1.607 58.013 56.287 0.199 0.000 0.928 73 K CB 0.052 32.656 32.500 0.173 0.000 0.716 73 K HN 0.381 nan 8.250 nan 0.000 0.446 74 S N -0.468 115.251 115.700 0.031 0.000 2.547 74 S HA -0.035 4.432 4.470 -0.005 0.000 0.235 74 S C 1.392 175.962 174.600 -0.050 0.000 0.980 74 S CA 1.185 59.383 58.200 -0.003 0.000 0.941 74 S CB 0.056 63.264 63.200 0.014 0.000 0.763 74 S HN 0.105 nan 8.310 nan 0.000 0.532 75 S N -0.082 115.557 115.700 -0.101 0.000 2.632 75 S HA 0.355 4.822 4.470 -0.005 0.000 0.237 75 S C 0.398 174.784 174.600 -0.356 0.000 1.037 75 S CA 0.063 58.172 58.200 -0.152 0.000 1.009 75 S CB 0.391 63.555 63.200 -0.060 0.000 0.974 75 S HN 0.428 nan 8.310 nan 0.000 0.544 76 S N 1.786 117.119 115.700 -0.611 0.000 3.641 76 S HA -0.128 4.339 4.470 -0.005 0.000 0.346 76 S C -0.108 173.666 174.600 -1.375 0.000 1.074 76 S CA 0.814 58.168 58.200 -1.410 0.000 1.026 76 S CB -1.669 61.070 63.200 -0.769 0.000 0.908 76 S HN 0.629 nan 8.310 nan 0.000 0.479 77 T N 1.442 115.468 114.554 -0.879 0.000 2.829 77 T HA 0.744 5.091 4.350 -0.005 0.000 0.280 77 T C 0.010 174.497 174.700 -0.354 0.000 0.999 77 T CA 0.081 61.849 62.100 -0.553 0.000 0.983 77 T CB 1.902 70.493 68.868 -0.463 0.000 0.968 77 T HN 0.531 nan 8.240 nan 0.000 0.446 78 A N 2.629 125.297 122.820 -0.253 0.000 2.350 78 A HA 0.910 5.227 4.320 -0.005 0.000 0.324 78 A C -1.272 176.195 177.584 -0.195 0.000 1.118 78 A CA -0.661 51.419 52.037 0.071 0.000 0.783 78 A CB 0.639 19.903 19.000 0.440 0.000 1.236 78 A HN 0.706 nan 8.150 nan 0.000 0.457 79 F N 0.805 120.909 119.950 0.257 0.000 2.577 79 F HA 0.690 5.214 4.527 -0.005 0.000 0.318 79 F C 0.099 175.694 175.800 -0.342 0.000 1.065 79 F CA -0.644 57.382 58.000 0.044 0.000 0.929 79 F CB 2.324 41.323 39.000 -0.001 0.000 1.237 79 F HN 0.485 nan 8.300 nan 0.000 0.468 80 M N 3.043 122.346 119.600 -0.495 0.000 2.326 80 M HA 0.392 4.870 4.480 -0.005 0.000 0.306 80 M C -1.698 174.364 176.300 -0.398 0.000 1.054 80 M CA -0.291 54.501 55.300 -0.847 0.000 0.922 80 M CB 2.228 33.778 32.600 -1.750 0.000 1.632 80 M HN 0.867 nan 8.290 nan 0.000 0.436 81 Q N 4.465 124.101 119.800 -0.273 0.000 2.387 81 Q HA 0.866 5.203 4.340 -0.005 0.000 0.273 81 Q C -2.140 173.765 176.000 -0.159 0.000 1.089 81 Q CA -0.751 54.946 55.803 -0.176 0.000 0.824 81 Q CB 2.535 31.205 28.738 -0.113 0.000 1.367 81 Q HN 0.858 nan 8.270 nan 0.000 0.443 82 L N 1.604 122.828 121.223 0.002 0.000 2.643 82 L HA 0.454 4.791 4.340 -0.005 0.000 0.257 82 L C -0.781 176.104 176.870 0.026 0.000 0.922 82 L CA -0.714 54.139 54.840 0.021 0.000 0.909 82 L CB 2.405 44.480 42.059 0.027 0.000 1.424 82 L HN 0.906 nan 8.230 nan 0.000 0.422 83 T N -3.093 111.485 114.554 0.039 0.000 2.858 83 T HA 0.290 4.638 4.350 -0.005 0.000 0.285 83 T C 0.839 175.572 174.700 0.055 0.000 1.052 83 T CA 0.038 62.159 62.100 0.034 0.000 1.009 83 T CB 1.732 70.612 68.868 0.021 0.000 1.241 83 T HN 0.598 nan 8.240 nan 0.000 0.542 84 S N -1.244 114.483 115.700 0.046 0.000 2.555 84 S HA -0.013 4.454 4.470 -0.005 0.000 0.230 84 S C 1.274 175.917 174.600 0.073 0.000 0.978 84 S CA 0.808 59.044 58.200 0.060 0.000 0.934 84 S CB -0.634 62.588 63.200 0.037 0.000 0.766 84 S HN 0.785 nan 8.310 nan 0.000 0.533 85 E N 0.231 120.472 120.200 0.067 0.000 2.479 85 E HA 0.001 4.349 4.350 -0.005 0.000 0.193 85 E C 0.363 177.034 176.600 0.119 0.000 1.049 85 E CA 0.266 56.711 56.400 0.074 0.000 0.870 85 E CB 0.120 29.846 29.700 0.043 0.000 0.944 85 E HN 0.512 nan 8.360 nan 0.000 0.492 86 D N 0.022 120.510 120.400 0.147 0.000 2.354 86 D HA 0.028 4.665 4.640 -0.005 0.000 0.209 86 D C -0.053 176.425 176.300 0.296 0.000 1.015 86 D CA 0.206 54.353 54.000 0.245 0.000 0.867 86 D CB 0.424 41.346 40.800 0.203 0.000 0.933 86 D HN -0.094 nan 8.370 nan 0.000 0.520 87 S N 0.876 116.698 115.700 0.203 0.000 2.509 87 S HA 0.433 4.901 4.470 -0.005 0.000 0.287 87 S C 0.334 175.029 174.600 0.158 0.000 1.248 87 S CA -0.155 58.163 58.200 0.197 0.000 1.089 87 S CB 0.743 64.038 63.200 0.158 0.000 0.900 87 S HN 0.355 nan 8.310 nan 0.000 0.496 88 A N 3.464 126.371 122.820 0.145 0.000 2.428 88 A HA 0.641 4.958 4.320 -0.005 0.000 0.304 88 A C -1.431 176.079 177.584 -0.124 0.000 1.085 88 A CA -0.685 51.328 52.037 -0.041 0.000 0.605 88 A CB 0.561 19.445 19.000 -0.194 0.000 1.393 88 A HN 0.502 nan 8.150 nan 0.000 0.541 89 V N 0.493 120.259 119.914 -0.246 0.000 2.472 89 V HA 0.531 4.648 4.120 -0.005 0.000 0.290 89 V C -1.438 174.401 176.094 -0.424 0.000 1.037 89 V CA -0.112 62.042 62.300 -0.244 0.000 0.908 89 V CB 1.063 32.744 31.823 -0.237 0.000 0.985 89 V HN 0.645 nan 8.190 nan 0.000 0.454 90 Y N 4.436 124.691 120.300 -0.075 0.000 2.388 90 Y HA 0.569 5.116 4.550 -0.004 0.000 0.328 90 Y C -0.174 175.753 175.900 0.046 0.000 0.963 90 Y CA -0.531 57.623 58.100 0.089 0.000 1.240 90 Y CB 1.012 39.590 38.460 0.196 0.000 1.118 90 Y HN 0.485 nan 8.280 nan 0.000 0.484 91 F N 2.326 122.450 119.950 0.290 0.000 2.377 91 F HA 0.559 5.082 4.527 -0.005 0.000 0.328 91 F C 0.300 176.017 175.800 -0.139 0.000 1.094 91 F CA -0.927 57.176 58.000 0.172 0.000 1.093 91 F CB 1.047 40.270 39.000 0.372 0.000 1.214 91 F HN 0.457 nan 8.300 nan 0.000 0.518 92 c N 1.267 119.730 118.600 -0.228 0.000 2.346 92 c HA 0.940 5.508 4.570 -0.005 0.000 0.326 92 c C -0.529 173.241 174.090 -0.532 0.000 1.224 92 c CA -0.916 54.885 56.329 -0.880 0.000 1.408 92 c CB -0.083 41.583 42.510 -1.408 0.000 2.089 92 c HN 1.011 nan 8.230 nan 0.000 0.456 93 A N 3.094 125.516 122.820 -0.664 0.000 2.353 93 A HA 0.777 5.095 4.320 -0.005 0.000 0.299 93 A C -0.126 177.180 177.584 -0.464 0.000 1.089 93 A CA -0.044 51.545 52.037 -0.747 0.000 0.736 93 A CB 1.241 19.187 19.000 -1.757 0.000 1.195 93 A HN 1.166 nan 8.150 nan 0.000 0.447 94 T N 0.719 115.102 114.554 -0.286 0.000 2.874 94 T HA 0.548 4.895 4.350 -0.005 0.000 0.281 94 T C 0.012 174.624 174.700 -0.147 0.000 0.994 94 T CA 0.081 62.076 62.100 -0.176 0.000 1.015 94 T CB 0.521 69.273 68.868 -0.194 0.000 1.028 94 T HN 0.519 nan 8.240 nan 0.000 0.523 95 T N 3.813 118.315 114.554 -0.086 0.000 2.874 95 T HA 0.381 4.729 4.350 -0.005 0.000 0.321 95 T C 1.079 175.757 174.700 -0.036 0.000 1.075 95 T CA -0.614 61.450 62.100 -0.059 0.000 0.966 95 T CB 0.925 69.743 68.868 -0.083 0.000 1.001 95 T HN 0.466 nan 8.240 nan 0.000 0.476 96 V N 2.377 122.212 119.914 -0.132 0.000 2.341 96 V HA -0.004 4.113 4.120 -0.005 0.000 0.240 96 V C 2.150 178.161 176.094 -0.139 0.000 1.035 96 V CA 1.175 63.264 62.300 -0.352 0.000 1.033 96 V CB -0.101 31.393 31.823 -0.549 0.000 0.678 96 V HN 0.707 nan 8.190 nan 0.000 0.464 97 S N -2.614 112.994 115.700 -0.153 0.000 2.591 97 S HA 0.304 4.771 4.470 -0.005 0.000 0.235 97 S C -0.098 174.019 174.600 -0.805 0.000 1.074 97 S CA 0.167 58.112 58.200 -0.426 0.000 0.925 97 S CB 0.200 63.209 63.200 -0.317 0.000 0.818 97 S HN 0.463 nan 8.310 nan 0.000 0.535 98 Y N 0.638 120.936 120.300 -0.003 0.000 2.512 98 Y HA 0.482 5.029 4.550 -0.005 0.000 0.348 98 Y C -0.188 175.688 175.900 -0.039 0.000 0.990 98 Y CA -1.406 56.677 58.100 -0.028 0.000 1.033 98 Y CB 0.725 39.167 38.460 -0.030 0.000 1.259 98 Y HN -0.258 nan 8.280 nan 0.000 0.461 99 V N 4.149 124.103 119.914 0.067 0.000 2.703 99 V HA -0.257 3.860 4.120 -0.005 0.000 0.300 99 V C 0.510 176.616 176.094 0.020 0.000 1.063 99 V CA 0.742 63.040 62.300 -0.004 0.000 1.240 99 V CB -1.034 30.778 31.823 -0.019 0.000 0.845 99 V HN 0.895 nan 8.190 nan 0.000 0.476 100 M N 3.330 122.895 119.600 -0.058 0.000 2.259 100 M HA -0.196 4.282 4.480 -0.005 0.000 0.188 100 M C 0.604 176.927 176.300 0.040 0.000 0.665 100 M CA 0.978 56.183 55.300 -0.158 0.000 0.464 100 M CB -1.030 31.418 32.600 -0.253 0.000 1.063 100 M HN 0.971 nan 8.290 nan 0.000 0.912 101 D N -0.850 119.564 120.400 0.024 0.000 2.349 101 D HA 0.036 4.673 4.640 -0.005 0.000 0.215 101 D C -0.159 175.967 176.300 -0.291 0.000 1.016 101 D CA 0.944 54.917 54.000 -0.045 0.000 0.870 101 D CB 0.107 40.881 40.800 -0.044 0.000 0.917 101 D HN 0.590 nan 8.370 nan 0.000 0.524 102 Y N -0.563 119.742 120.300 0.008 0.000 2.331 102 Y HA 0.394 4.942 4.550 -0.005 0.000 0.326 102 Y C -0.933 174.953 175.900 -0.023 0.000 1.020 102 Y CA -1.264 56.855 58.100 0.033 0.000 1.136 102 Y CB 1.096 39.502 38.460 -0.090 0.000 1.157 102 Y HN -0.235 nan 8.280 nan 0.000 0.444 103 W N 1.626 122.956 121.300 0.051 0.000 2.570 103 W HA 0.701 5.359 4.660 -0.004 0.000 0.337 103 W C 0.622 177.199 176.519 0.096 0.000 1.067 103 W CA -0.875 56.492 57.345 0.037 0.000 1.229 103 W CB 1.359 30.794 29.460 -0.041 0.000 1.355 103 W HN 0.672 nan 8.180 nan 0.000 0.555 104 G N 0.666 109.654 108.800 0.313 0.000 2.653 104 G HA2 0.148 4.105 3.960 -0.005 0.000 0.265 104 G HA3 0.148 4.105 3.960 -0.005 0.000 0.265 104 G C 0.677 175.784 174.900 0.345 0.000 1.237 104 G CA -0.387 44.852 45.100 0.232 0.000 0.946 104 G HN 0.631 nan 8.290 nan 0.000 0.522 105 Q N -1.040 118.880 119.800 0.200 0.000 2.297 105 Q HA 0.174 4.511 4.340 -0.005 0.000 0.204 105 Q C 1.126 177.174 176.000 0.080 0.000 0.962 105 Q CA 0.915 56.816 55.803 0.163 0.000 0.879 105 Q CB 0.017 28.806 28.738 0.086 0.000 0.947 105 Q HN 1.581 nan 8.270 nan 0.000 0.462 106 G N 1.948 110.676 108.800 -0.119 0.000 2.756 106 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.272 106 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.272 106 G C -0.230 174.460 174.900 -0.350 0.000 1.128 106 G CA 0.043 44.701 45.100 -0.737 0.000 1.145 106 G HN 0.321 nan 8.290 nan 0.000 0.545 107 T N 0.565 115.030 114.554 -0.149 0.000 2.906 107 T HA 0.441 4.789 4.350 -0.005 0.000 0.320 107 T C 0.847 175.548 174.700 0.001 0.000 1.088 107 T CA 1.007 63.100 62.100 -0.012 0.000 1.120 107 T CB 1.522 70.445 68.868 0.091 0.000 1.000 107 T HN 0.921 nan 8.240 nan 0.000 0.550 108 T N 2.399 116.978 114.554 0.041 0.000 2.912 108 T HA 0.441 4.788 4.350 -0.005 0.000 0.326 108 T C -0.562 174.212 174.700 0.122 0.000 1.080 108 T CA -0.722 61.417 62.100 0.065 0.000 1.000 108 T CB -0.017 68.865 68.868 0.024 0.000 1.008 108 T HN 0.364 nan 8.240 nan 0.000 0.473 109 V N 5.907 125.950 119.914 0.215 0.000 2.406 109 V HA 0.413 4.530 4.120 -0.005 0.000 0.272 109 V C 0.647 176.856 176.094 0.191 0.000 1.043 109 V CA -0.461 61.962 62.300 0.204 0.000 0.915 109 V CB 1.252 33.222 31.823 0.245 0.000 0.988 109 V HN 0.908 nan 8.190 nan 0.000 0.466 110 T N 4.875 119.522 114.554 0.155 0.000 2.791 110 T HA 0.473 4.820 4.350 -0.005 0.000 0.288 110 T C -0.237 174.570 174.700 0.179 0.000 0.999 110 T CA -0.399 61.806 62.100 0.176 0.000 0.952 110 T CB 1.265 70.242 68.868 0.181 0.000 0.938 110 T HN 0.610 nan 8.240 nan 0.000 0.444 111 V N 1.636 121.651 119.914 0.167 0.000 2.370 111 V HA 0.922 5.039 4.120 -0.005 0.000 0.279 111 V C 0.023 176.199 176.094 0.137 0.000 1.029 111 V CA -0.633 61.749 62.300 0.137 0.000 0.870 111 V CB 1.074 32.958 31.823 0.103 0.000 0.984 111 V HN 0.808 nan 8.190 nan 0.000 0.451 112 S N 2.917 118.701 115.700 0.139 0.000 2.535 112 S HA 0.498 4.965 4.470 -0.005 0.000 0.272 112 S C 0.494 175.093 174.600 -0.001 0.000 1.149 112 S CA 0.095 58.335 58.200 0.067 0.000 0.888 112 S CB 2.130 65.432 63.200 0.170 0.000 1.110 112 S HN 1.414 nan 8.310 nan 0.000 0.463 113 S N 2.449 118.093 115.700 -0.093 0.000 2.575 113 S HA 0.492 4.959 4.470 -0.005 0.000 0.215 113 S C 1.038 175.532 174.600 -0.176 0.000 0.966 113 S CA 0.113 58.260 58.200 -0.089 0.000 0.911 113 S CB -0.269 62.887 63.200 -0.073 0.000 0.780 113 S HN 1.173 nan 8.310 nan 0.000 0.514 114 A N 2.185 124.765 122.820 -0.400 0.000 2.482 114 A HA 0.446 4.763 4.320 -0.005 0.000 0.249 114 A C 0.252 177.644 177.584 -0.320 0.000 1.114 114 A CA -0.057 51.574 52.037 -0.677 0.000 0.797 114 A CB 0.092 17.932 19.000 -1.934 0.000 1.067 114 A HN 0.437 nan 8.150 nan 0.000 0.514 115 K N -0.281 120.007 120.400 -0.188 0.000 2.435 115 K HA 0.559 4.876 4.320 -0.005 0.000 0.251 115 K C -0.737 176.030 176.600 0.278 0.000 0.954 115 K CA -0.788 55.547 56.287 0.080 0.000 0.820 115 K CB -0.369 32.149 32.500 0.030 0.000 1.292 115 K HN 0.377 nan 8.250 nan 0.000 0.436 116 T N 2.312 117.051 114.554 0.308 0.000 2.831 116 T HA 0.298 4.646 4.350 -0.005 0.000 0.291 116 T C -0.087 174.784 174.700 0.284 0.000 0.981 116 T CA 0.195 62.503 62.100 0.347 0.000 1.174 116 T CB -0.413 68.590 68.868 0.225 0.000 0.929 116 T HN 0.699 nan 8.240 nan 0.000 0.532 117 T N 1.959 116.717 114.554 0.340 0.000 2.952 117 T HA 0.558 4.905 4.350 -0.005 0.000 0.305 117 T C -3.310 171.475 174.700 0.142 0.000 1.064 117 T CA -2.421 59.805 62.100 0.210 0.000 1.008 117 T CB 1.978 70.934 68.868 0.147 0.000 1.078 117 T HN 0.083 nan 8.240 nan 0.000 0.459 118 P HA 0.330 nan 4.420 nan 0.000 0.271 118 P C -2.469 174.814 177.300 -0.029 0.000 1.216 118 P CA -1.045 62.074 63.100 0.030 0.000 0.771 118 P CB -0.326 31.405 31.700 0.052 0.000 0.864 119 P HA 0.150 nan 4.420 nan 0.000 0.274 119 P C -0.578 176.647 177.300 -0.126 0.000 1.246 119 P CA -0.098 62.960 63.100 -0.071 0.000 0.795 119 P CB 0.582 32.178 31.700 -0.172 0.000 1.006 120 S N 0.464 116.033 115.700 -0.217 0.000 2.528 120 S HA 0.277 4.744 4.470 -0.005 0.000 0.303 120 S C -0.222 173.928 174.600 -0.750 0.000 1.123 120 S CA -0.550 57.364 58.200 -0.477 0.000 1.138 120 S CB 0.017 62.907 63.200 -0.515 0.000 0.984 120 S HN 0.108 nan 8.310 nan 0.000 0.474 121 V N 5.490 125.123 119.914 -0.469 0.000 2.405 121 V HA 0.272 4.389 4.120 -0.005 0.000 0.264 121 V C -0.886 175.034 176.094 -0.290 0.000 1.048 121 V CA -0.242 61.854 62.300 -0.340 0.000 0.966 121 V CB -0.504 31.209 31.823 -0.182 0.000 1.015 121 V HN 0.644 nan 8.190 nan 0.000 0.477 122 Y N 6.806 127.124 120.300 0.029 0.000 2.377 122 Y HA 0.528 5.074 4.550 -0.006 0.000 0.339 122 Y C -1.923 174.009 175.900 0.053 0.000 1.011 122 Y CA -3.515 54.608 58.100 0.039 0.000 1.093 122 Y CB 1.358 39.843 38.460 0.040 0.000 1.201 122 Y HN 0.417 nan 8.280 nan 0.000 0.455 123 P HA 0.249 nan 4.420 nan 0.000 0.278 123 P C -0.952 176.450 177.300 0.172 0.000 1.238 123 P CA -0.189 63.021 63.100 0.183 0.000 0.794 123 P CB 1.538 33.341 31.700 0.172 0.000 0.955 124 L N 2.206 123.525 121.223 0.160 0.000 2.337 124 L HA 0.569 4.906 4.340 -0.005 0.000 0.269 124 L C 0.346 177.256 176.870 0.066 0.000 1.018 124 L CA -0.651 54.256 54.840 0.111 0.000 0.876 124 L CB 1.201 43.324 42.059 0.106 0.000 1.236 124 L HN 0.387 nan 8.230 nan 0.000 0.436 125 A N 4.409 127.276 122.820 0.078 0.000 2.337 125 A HA 0.879 5.196 4.320 -0.005 0.000 0.329 125 A C -2.354 175.269 177.584 0.064 0.000 1.146 125 A CA -1.511 50.568 52.037 0.070 0.000 0.800 125 A CB 0.549 19.683 19.000 0.224 0.000 1.220 125 A HN 0.418 nan 8.150 nan 0.000 0.472 126 P HA 0.030 nan 4.420 nan 0.000 0.261 126 P C 1.062 178.426 177.300 0.105 0.000 1.165 126 P CA 0.877 64.010 63.100 0.056 0.000 0.759 126 P CB 0.380 32.132 31.700 0.086 0.000 0.772 127 G N 2.243 111.082 108.800 0.066 0.000 2.798 127 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.202 127 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.202 127 G C 0.298 175.240 174.900 0.070 0.000 1.432 127 G CA 0.218 45.355 45.100 0.061 0.000 0.861 127 G HN 0.577 nan 8.290 nan 0.000 0.598 128 S N 1.143 116.875 115.700 0.055 0.000 3.363 128 S HA 0.628 5.095 4.470 -0.005 0.000 0.267 128 S C 0.454 175.091 174.600 0.063 0.000 1.288 128 S CA -0.116 58.115 58.200 0.052 0.000 0.948 128 S CB -0.562 62.659 63.200 0.035 0.000 1.397 128 S HN 0.726 nan 8.310 nan 0.000 0.493 134 S N -0.669 115.046 115.700 0.026 0.000 3.526 134 S HA 0.361 4.828 4.470 -0.005 0.000 0.222 134 S C -0.481 174.133 174.600 0.023 0.000 1.001 134 S CA 0.106 58.321 58.200 0.025 0.000 0.831 134 S CB 0.221 63.429 63.200 0.015 0.000 0.941 134 S HN 0.426 nan 8.310 nan 0.000 0.585 135 M N 3.155 122.760 119.600 0.008 0.000 2.157 135 M HA 0.501 4.979 4.480 -0.005 0.000 0.354 135 M C -0.791 175.496 176.300 -0.021 0.000 1.170 135 M CA -0.288 55.006 55.300 -0.009 0.000 1.060 135 M CB 1.002 33.589 32.600 -0.022 0.000 1.615 135 M HN 0.106 nan 8.290 nan 0.000 0.460 136 V N 2.636 122.524 119.914 -0.043 0.000 2.612 136 V HA 0.540 4.657 4.120 -0.005 0.000 0.301 136 V C 0.232 176.216 176.094 -0.182 0.000 1.046 136 V CA -0.522 61.720 62.300 -0.096 0.000 0.946 136 V CB 2.109 33.868 31.823 -0.106 0.000 1.003 136 V HN 0.853 nan 8.190 nan 0.000 0.459 137 T N 5.621 120.056 114.554 -0.199 0.000 2.791 137 T HA 0.667 5.015 4.350 -0.005 0.000 0.288 137 T C -0.484 174.045 174.700 -0.285 0.000 0.999 137 T CA -0.172 61.800 62.100 -0.214 0.000 0.952 137 T CB 0.494 69.296 68.868 -0.110 0.000 0.938 137 T HN 0.344 nan 8.240 nan 0.000 0.444 138 L N 2.004 122.993 121.223 -0.390 0.000 2.304 138 L HA 1.005 5.342 4.340 -0.005 0.000 0.268 138 L C 0.691 177.415 176.870 -0.243 0.000 1.010 138 L CA -0.913 53.702 54.840 -0.375 0.000 0.813 138 L CB 1.976 43.704 42.059 -0.551 0.000 1.315 138 L HN 0.763 nan 8.230 nan 0.000 0.445 139 G N -0.809 108.005 108.800 0.024 0.000 2.559 139 G HA2 0.565 4.522 3.960 -0.005 0.000 0.291 139 G HA3 0.565 4.522 3.960 -0.005 0.000 0.291 139 G C -2.175 172.997 174.900 0.453 0.000 1.424 139 G CA -0.368 44.917 45.100 0.308 0.000 0.786 139 G HN 0.621 nan 8.290 nan 0.000 0.485 140 c N -0.675 118.190 118.600 0.441 0.000 2.707 140 c HA 0.785 5.352 4.570 -0.005 0.000 0.313 140 c C -0.693 173.491 174.090 0.155 0.000 1.209 140 c CA -0.555 55.901 56.329 0.211 0.000 1.635 140 c CB 1.345 43.857 42.510 0.003 0.000 2.206 140 c HN 0.763 nan 8.230 nan 0.000 0.485 141 L N 3.068 124.362 121.223 0.118 0.000 2.318 141 L HA 0.607 4.944 4.340 -0.005 0.000 0.277 141 L C -0.669 176.218 176.870 0.028 0.000 1.008 141 L CA 0.095 55.002 54.840 0.112 0.000 0.846 141 L CB 1.200 43.369 42.059 0.183 0.000 1.220 141 L HN 0.513 nan 8.230 nan 0.000 0.423 142 V N 5.700 125.640 119.914 0.045 0.000 2.322 142 V HA 0.338 4.456 4.120 -0.005 0.000 0.258 142 V C 0.307 176.480 176.094 0.132 0.000 1.074 142 V CA -0.486 61.824 62.300 0.018 0.000 0.909 142 V CB 0.552 32.378 31.823 0.005 0.000 1.090 142 V HN 0.679 nan 8.190 nan 0.000 0.486 143 K N 3.264 123.680 120.400 0.026 0.000 2.123 143 K HA 0.598 4.915 4.320 -0.005 0.000 0.259 143 K C 0.873 177.516 176.600 0.073 0.000 0.960 143 K CA 0.102 56.433 56.287 0.073 0.000 0.872 143 K CB 1.454 34.012 32.500 0.096 0.000 1.079 143 K HN 0.834 nan 8.250 nan 0.000 0.440 144 G N 3.377 112.199 108.800 0.037 0.000 2.371 144 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.299 144 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.299 144 G C -0.664 174.258 174.900 0.037 0.000 1.014 144 G CA 1.135 46.237 45.100 0.002 0.000 1.097 144 G HN 0.635 nan 8.290 nan 0.000 0.512 145 Y N -1.838 118.473 120.300 0.019 0.000 2.567 145 Y HA 0.888 5.435 4.550 -0.005 0.000 0.333 145 Y C -0.451 175.568 175.900 0.198 0.000 1.106 145 Y CA -3.251 54.823 58.100 -0.042 0.000 1.157 145 Y CB 1.539 39.820 38.460 -0.299 0.000 1.277 145 Y HN 0.524 nan 8.280 nan 0.000 0.490 146 F N 3.101 123.182 119.950 0.219 0.000 2.669 146 F HA 0.570 5.095 4.527 -0.005 0.000 0.315 146 F C -3.074 172.984 175.800 0.429 0.000 1.109 146 F CA -1.808 56.389 58.000 0.328 0.000 1.028 146 F CB 2.091 41.174 39.000 0.139 0.000 1.287 146 F HN 0.487 nan 8.300 nan 0.000 0.452 147 P HA 0.276 nan 4.420 nan 0.000 0.321 147 P C -1.064 176.226 177.300 -0.017 0.000 1.304 147 P CA -0.226 62.337 63.100 -0.894 0.000 0.759 147 P CB 1.296 32.327 31.700 -1.115 0.000 1.385 148 E N -0.029 120.076 120.200 -0.159 0.000 2.349 148 E HA 0.298 4.646 4.350 -0.005 0.000 0.262 148 E C -1.701 174.861 176.600 -0.062 0.000 1.088 148 E CA -1.096 55.254 56.400 -0.083 0.000 0.899 148 E CB 0.041 29.539 29.700 -0.337 0.000 1.044 148 E HN 0.470 nan 8.360 nan 0.000 0.420 149 P HA 0.381 nan 4.420 nan 0.000 0.321 149 P C -1.093 176.178 177.300 -0.048 0.000 1.277 149 P CA -0.541 62.541 63.100 -0.030 0.000 0.839 149 P CB 1.305 32.969 31.700 -0.060 0.000 1.352 150 V N -4.631 115.193 119.914 -0.150 0.000 3.074 150 V HA 0.806 4.923 4.120 -0.005 0.000 0.314 150 V C -0.609 175.399 176.094 -0.144 0.000 1.117 150 V CA -0.579 61.584 62.300 -0.228 0.000 1.014 150 V CB 1.417 32.928 31.823 -0.521 0.000 1.057 150 V HN 0.534 nan 8.190 nan 0.000 0.438 151 T N 1.859 116.333 114.554 -0.132 0.000 2.840 151 T HA 0.684 5.031 4.350 -0.005 0.000 0.287 151 T C -0.620 174.005 174.700 -0.124 0.000 0.991 151 T CA -0.340 61.699 62.100 -0.101 0.000 0.964 151 T CB 1.447 70.266 68.868 -0.082 0.000 0.954 151 T HN 0.724 nan 8.240 nan 0.000 0.438 152 V N 3.769 123.615 119.914 -0.114 0.000 2.581 152 V HA 0.885 5.002 4.120 -0.005 0.000 0.303 152 V C 0.290 176.285 176.094 -0.165 0.000 1.041 152 V CA -0.700 61.494 62.300 -0.177 0.000 0.907 152 V CB 1.899 33.628 31.823 -0.157 0.000 0.994 152 V HN 1.106 nan 8.190 nan 0.000 0.442 153 T N 0.145 114.533 114.554 -0.277 0.000 2.868 153 T HA 0.651 4.998 4.350 -0.005 0.000 0.306 153 T C -1.778 172.722 174.700 -0.333 0.000 1.224 153 T CA -0.709 61.291 62.100 -0.168 0.000 1.012 153 T CB 1.600 70.425 68.868 -0.072 0.000 1.221 153 T HN 0.444 nan 8.240 nan 0.000 0.499 154 W N 1.179 122.474 121.300 -0.009 0.000 2.587 154 W HA 0.594 5.266 4.660 0.021 0.000 0.324 154 W C 0.090 176.610 176.519 0.001 0.000 1.040 154 W CA -0.385 56.959 57.345 -0.003 0.000 1.222 154 W CB 0.930 30.385 29.460 -0.009 0.000 1.381 154 W HN 0.843 nan 8.180 nan 0.000 0.483 155 N N 1.975 120.792 118.700 0.196 0.000 2.714 155 N HA -0.243 4.494 4.740 -0.005 0.000 0.253 155 N C 0.272 175.826 175.510 0.074 0.000 1.024 155 N CA 1.580 54.705 53.050 0.126 0.000 0.726 155 N CB -1.661 36.911 38.487 0.141 0.000 0.908 155 N HN 0.575 nan 8.380 nan 0.000 0.542 156 S N -3.025 112.697 115.700 0.036 0.000 3.445 156 S HA -0.197 4.270 4.470 -0.005 0.000 0.319 156 S C 1.436 176.050 174.600 0.024 0.000 1.209 156 S CA 1.978 60.186 58.200 0.013 0.000 0.934 156 S CB -1.457 61.751 63.200 0.013 0.000 0.999 156 S HN 1.637 nan 8.310 nan 0.000 0.582 157 G N -1.016 107.814 108.800 0.049 0.000 2.232 157 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.226 157 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.226 157 G C 0.906 175.839 174.900 0.056 0.000 0.996 157 G CA 0.686 45.816 45.100 0.050 0.000 0.626 157 G HN 0.747 nan 8.290 nan 0.000 0.509 158 S N -0.040 115.694 115.700 0.057 0.000 2.378 158 S HA -0.053 4.414 4.470 -0.005 0.000 0.221 158 S C 1.198 175.831 174.600 0.054 0.000 1.037 158 S CA 1.341 59.571 58.200 0.049 0.000 1.069 158 S CB -0.253 62.978 63.200 0.051 0.000 1.006 158 S HN 1.000 nan 8.310 nan 0.000 0.423 159 L N 3.033 124.304 121.223 0.080 0.000 2.505 159 L HA 0.179 4.516 4.340 -0.005 0.000 0.279 159 L C 0.965 177.881 176.870 0.076 0.000 1.211 159 L CA 0.028 54.907 54.840 0.066 0.000 1.059 159 L CB -0.475 41.634 42.059 0.084 0.000 1.340 159 L HN 0.283 nan 8.230 nan 0.000 0.447 160 S N 0.203 115.925 115.700 0.036 0.000 2.506 160 S HA 0.159 4.626 4.470 -0.005 0.000 0.219 160 S C 0.953 175.536 174.600 -0.027 0.000 1.031 160 S CA 0.193 58.411 58.200 0.031 0.000 0.911 160 S CB -0.106 63.109 63.200 0.025 0.000 0.812 160 S HN 0.584 nan 8.310 nan 0.000 0.497 161 S N 0.573 116.242 115.700 -0.052 0.000 2.580 161 S HA 0.505 4.972 4.470 -0.005 0.000 0.274 161 S C 1.324 175.838 174.600 -0.143 0.000 1.329 161 S CA 0.530 58.677 58.200 -0.088 0.000 1.036 161 S CB 0.242 63.401 63.200 -0.069 0.000 0.919 161 S HN 1.413 nan 8.310 nan 0.000 0.515 162 G N 2.272 110.957 108.800 -0.193 0.000 2.205 162 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.261 162 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.261 162 G C 0.139 174.826 174.900 -0.355 0.000 0.980 162 G CA 0.174 45.119 45.100 -0.259 0.000 0.632 162 G HN 0.983 nan 8.290 nan 0.000 0.533 163 V N 2.238 121.974 119.914 -0.296 0.000 2.637 163 V HA 0.447 4.564 4.120 -0.005 0.000 0.296 163 V C 0.329 176.251 176.094 -0.287 0.000 1.046 163 V CA -0.182 61.980 62.300 -0.230 0.000 1.066 163 V CB 1.279 33.088 31.823 -0.023 0.000 0.968 163 V HN 0.356 nan 8.190 nan 0.000 0.483 164 H N 2.214 121.246 119.070 -0.064 0.000 2.970 164 H HA 0.373 4.926 4.556 -0.004 0.000 0.315 164 H C -0.449 174.781 175.328 -0.163 0.000 0.992 164 H CA -0.373 55.549 56.048 -0.210 0.000 1.363 164 H CB 1.814 31.376 29.762 -0.333 0.000 1.532 164 H HN 0.579 nan 8.280 nan 0.000 0.514 165 T N 5.333 119.871 114.554 -0.027 0.000 2.756 165 T HA 0.309 4.656 4.350 -0.005 0.000 0.290 165 T C 0.203 174.887 174.700 -0.027 0.000 0.985 165 T CA -0.494 61.659 62.100 0.088 0.000 0.955 165 T CB 0.036 68.972 68.868 0.113 0.000 0.930 165 T HN 0.144 nan 8.240 nan 0.000 0.451 166 F N 3.421 123.437 119.950 0.110 0.000 2.382 166 F HA 0.431 4.954 4.527 -0.008 0.000 0.331 166 F C -1.737 174.109 175.800 0.076 0.000 1.121 166 F CA -2.618 55.429 58.000 0.078 0.000 1.183 166 F CB -0.252 38.785 39.000 0.062 0.000 1.207 166 F HN 0.316 nan 8.300 nan 0.000 0.555 167 P HA 0.182 nan 4.420 nan 0.000 0.269 167 P C -0.833 176.576 177.300 0.182 0.000 1.209 167 P CA -0.180 63.017 63.100 0.163 0.000 0.776 167 P CB 0.493 32.272 31.700 0.131 0.000 0.876 168 A N 2.489 125.403 122.820 0.157 0.000 2.332 168 A HA 0.513 4.830 4.320 -0.005 0.000 0.258 168 A C 0.087 177.782 177.584 0.185 0.000 1.087 168 A CA -0.196 51.950 52.037 0.182 0.000 0.802 168 A CB 0.054 19.163 19.000 0.182 0.000 1.042 168 A HN 0.452 nan 8.150 nan 0.000 0.489 169 V N -0.976 119.044 119.914 0.177 0.000 2.960 169 V HA 0.755 4.873 4.120 -0.005 0.000 0.315 169 V C -0.627 175.541 176.094 0.123 0.000 1.087 169 V CA -0.976 61.410 62.300 0.143 0.000 0.982 169 V CB 1.548 33.415 31.823 0.074 0.000 1.039 169 V HN 0.836 nan 8.190 nan 0.000 0.437 170 L N 2.874 124.122 121.223 0.043 0.000 2.277 170 L HA 0.538 4.875 4.340 -0.005 0.000 0.284 170 L C -0.118 176.680 176.870 -0.120 0.000 1.028 170 L CA 0.226 54.976 54.840 -0.149 0.000 0.835 170 L CB 1.024 42.956 42.059 -0.210 0.000 1.215 170 L HN 0.989 nan 8.230 nan 0.000 0.425 171 Q N 3.514 123.234 119.800 -0.132 0.000 2.341 171 Q HA 0.363 4.700 4.340 -0.005 0.000 0.268 171 Q C -0.261 175.668 176.000 -0.117 0.000 1.013 171 Q CA -0.340 55.407 55.803 -0.093 0.000 0.798 171 Q CB 1.101 29.805 28.738 -0.057 0.000 1.253 171 Q HN 0.747 nan 8.270 nan 0.000 0.457 172 S N 4.645 120.281 115.700 -0.107 0.000 3.631 172 S HA -0.167 4.300 4.470 -0.005 0.000 0.366 172 S C -0.343 174.160 174.600 -0.162 0.000 0.993 172 S CA 1.006 59.139 58.200 -0.111 0.000 1.167 172 S CB -1.168 61.982 63.200 -0.083 0.000 0.909 172 S HN 1.043 nan 8.310 nan 0.000 0.478 173 D N -2.228 118.046 120.400 -0.211 0.000 2.946 173 D HA -0.195 4.443 4.640 -0.005 0.000 0.202 173 D C 0.005 176.076 176.300 -0.382 0.000 1.068 173 D CA 1.669 55.486 54.000 -0.306 0.000 1.011 173 D CB -1.066 39.548 40.800 -0.310 0.000 1.105 173 D HN 0.618 nan 8.370 nan 0.000 0.425 174 L N 0.043 121.081 121.223 -0.308 0.000 2.342 174 L HA 0.494 4.831 4.340 -0.005 0.000 0.271 174 L C 0.074 176.720 176.870 -0.374 0.000 1.008 174 L CA -1.057 53.626 54.840 -0.262 0.000 0.818 174 L CB 1.161 43.136 42.059 -0.140 0.000 1.296 174 L HN -0.223 nan 8.230 nan 0.000 0.427 175 Y N 0.137 120.235 120.300 -0.336 0.000 2.335 175 Y HA 0.479 5.027 4.550 -0.005 0.000 0.323 175 Y C 0.357 175.895 175.900 -0.602 0.000 1.224 175 Y CA -0.337 57.446 58.100 -0.529 0.000 1.241 175 Y CB 1.770 39.743 38.460 -0.812 0.000 1.235 175 Y HN 0.369 nan 8.280 nan 0.000 0.492 176 T N 5.137 119.638 114.554 -0.089 0.000 3.143 176 T HA 0.453 4.800 4.350 -0.005 0.000 0.312 176 T C -1.462 173.332 174.700 0.157 0.000 0.986 176 T CA -0.759 61.371 62.100 0.049 0.000 1.024 176 T CB 0.534 69.424 68.868 0.037 0.000 1.030 176 T HN 0.509 nan 8.240 nan 0.000 0.448 177 L N 1.244 122.624 121.223 0.262 0.000 2.309 177 L HA 1.038 5.376 4.340 -0.005 0.000 0.261 177 L C -0.496 176.486 176.870 0.187 0.000 1.021 177 L CA -0.898 54.077 54.840 0.224 0.000 0.823 177 L CB 1.552 43.767 42.059 0.261 0.000 1.366 177 L HN 0.687 nan 8.230 nan 0.000 0.423 178 S N 0.415 116.230 115.700 0.191 0.000 2.599 178 S HA 0.788 5.255 4.470 -0.005 0.000 0.294 178 S C -0.540 174.279 174.600 0.365 0.000 1.094 178 S CA -0.639 57.676 58.200 0.192 0.000 0.931 178 S CB 1.858 65.097 63.200 0.066 0.000 1.093 178 S HN 0.924 nan 8.310 nan 0.000 0.488 179 S N 0.904 116.833 115.700 0.381 0.000 2.538 179 S HA 0.761 5.228 4.470 -0.005 0.000 0.288 179 S C -0.790 174.162 174.600 0.586 0.000 1.108 179 S CA -0.526 57.984 58.200 0.518 0.000 0.971 179 S CB 1.172 64.640 63.200 0.446 0.000 1.041 179 S HN 1.262 nan 8.310 nan 0.000 0.483 180 S N 2.749 118.736 115.700 0.479 0.000 2.503 180 S HA 0.837 5.304 4.470 -0.005 0.000 0.301 180 S C -0.858 173.653 174.600 -0.149 0.000 1.087 180 S CA -0.733 57.587 58.200 0.201 0.000 1.042 180 S CB 1.589 64.941 63.200 0.253 0.000 1.043 180 S HN 0.865 nan 8.310 nan 0.000 0.489 181 V N 2.011 121.566 119.914 -0.598 0.000 2.709 181 V HA 0.715 4.832 4.120 -0.005 0.000 0.308 181 V C -0.997 174.777 176.094 -0.533 0.000 1.062 181 V CA -0.142 61.651 62.300 -0.847 0.000 0.901 181 V CB 2.245 32.964 31.823 -1.841 0.000 1.003 181 V HN 1.123 nan 8.190 nan 0.000 0.425 182 T N 6.395 120.732 114.554 -0.362 0.000 2.786 182 T HA 0.661 5.008 4.350 -0.005 0.000 0.283 182 T C -0.483 174.092 174.700 -0.208 0.000 0.992 182 T CA -0.274 61.679 62.100 -0.245 0.000 0.954 182 T CB 1.200 69.981 68.868 -0.146 0.000 0.934 182 T HN 1.058 nan 8.240 nan 0.000 0.440 183 V N 1.526 121.327 119.914 -0.188 0.000 3.074 183 V HA 0.861 4.978 4.120 -0.005 0.000 0.314 183 V C -2.840 173.226 176.094 -0.047 0.000 1.117 183 V CA -3.245 58.989 62.300 -0.110 0.000 1.014 183 V CB 2.031 33.794 31.823 -0.098 0.000 1.057 183 V HN 0.525 nan 8.190 nan 0.000 0.438 184 P HA 0.197 nan 4.420 nan 0.000 0.271 184 P C 0.557 177.898 177.300 0.069 0.000 1.218 184 P CA 0.223 63.337 63.100 0.022 0.000 0.780 184 P CB 1.375 33.088 31.700 0.021 0.000 0.901 185 S N 1.801 117.546 115.700 0.075 0.000 2.382 185 S HA -0.136 4.331 4.470 -0.005 0.000 0.228 185 S C 1.976 176.644 174.600 0.114 0.000 1.027 185 S CA 1.888 60.161 58.200 0.122 0.000 0.991 185 S CB -0.878 62.377 63.200 0.092 0.000 0.823 185 S HN 0.752 nan 8.310 nan 0.000 0.469 186 S N 1.499 117.242 115.700 0.071 0.000 2.465 186 S HA -0.110 4.357 4.470 -0.005 0.000 0.241 186 S C 1.472 176.109 174.600 0.061 0.000 1.000 186 S CA 1.406 59.637 58.200 0.052 0.000 0.964 186 S CB -0.807 62.414 63.200 0.034 0.000 0.763 186 S HN 0.648 nan 8.310 nan 0.000 0.512 187 T N -4.124 110.488 114.554 0.097 0.000 3.176 187 T HA 0.421 4.769 4.350 -0.005 0.000 0.263 187 T C -0.614 174.217 174.700 0.217 0.000 1.021 187 T CA -0.765 61.405 62.100 0.115 0.000 0.905 187 T CB -0.656 68.270 68.868 0.097 0.000 1.057 187 T HN 0.596 nan 8.240 nan 0.000 0.558 188 W N 1.046 122.347 121.300 0.002 0.000 3.953 188 W HA 0.415 5.063 4.660 -0.020 0.000 0.286 188 W C -2.865 173.659 176.519 0.008 0.000 1.256 188 W CA -1.585 55.765 57.345 0.007 0.000 1.244 188 W CB 1.127 30.589 29.460 0.002 0.000 1.262 188 W HN -0.166 nan 8.180 nan 0.000 0.522 189 P HA -0.145 nan 4.420 nan 0.000 0.225 189 P C 1.561 178.605 177.300 -0.428 0.000 1.148 189 P CA 2.020 64.420 63.100 -1.166 0.000 0.779 189 P CB 0.344 31.469 31.700 -0.959 0.000 0.780 190 S N -0.275 115.304 115.700 -0.202 0.000 2.472 190 S HA -0.262 4.205 4.470 -0.005 0.000 0.292 190 S C 0.778 175.350 174.600 -0.047 0.000 1.175 190 S CA 1.639 59.791 58.200 -0.079 0.000 1.249 190 S CB -0.848 62.347 63.200 -0.008 0.000 1.208 190 S HN 0.431 nan 8.310 nan 0.000 0.442 191 E N 0.130 120.338 120.200 0.012 0.000 2.263 191 E HA 0.433 4.781 4.350 -0.005 0.000 0.264 191 E C -0.385 176.281 176.600 0.110 0.000 0.923 191 E CA -0.542 55.889 56.400 0.051 0.000 0.802 191 E CB 1.377 31.122 29.700 0.074 0.000 1.228 191 E HN 0.384 nan 8.360 nan 0.000 0.417 192 T N -1.380 113.241 114.554 0.113 0.000 2.851 192 T HA 0.292 4.640 4.350 -0.005 0.000 0.298 192 T C -0.005 174.845 174.700 0.250 0.000 0.977 192 T CA -0.697 61.508 62.100 0.176 0.000 1.126 192 T CB 0.376 69.317 68.868 0.121 0.000 0.916 192 T HN 0.106 nan 8.240 nan 0.000 0.529 193 V N 4.269 124.400 119.914 0.362 0.000 2.417 193 V HA 0.556 4.673 4.120 -0.005 0.000 0.291 193 V C 0.258 176.554 176.094 0.338 0.000 1.024 193 V CA -0.628 61.866 62.300 0.322 0.000 0.861 193 V CB 1.653 33.614 31.823 0.230 0.000 0.985 193 V HN 1.170 nan 8.190 nan 0.000 0.436 194 T N 3.436 118.186 114.554 0.327 0.000 2.886 194 T HA 0.420 4.767 4.350 -0.005 0.000 0.292 194 T C -0.386 174.363 174.700 0.082 0.000 1.012 194 T CA -0.471 61.757 62.100 0.213 0.000 0.982 194 T CB 1.397 70.331 68.868 0.110 0.000 1.018 194 T HN 0.943 nan 8.240 nan 0.000 0.451 195 c N 2.446 120.889 118.600 -0.261 0.000 2.329 195 c HA 0.746 5.313 4.570 -0.005 0.000 0.329 195 c C -0.214 173.608 174.090 -0.447 0.000 1.275 195 c CA -1.156 54.672 56.329 -0.835 0.000 1.726 195 c CB -0.929 40.689 42.510 -1.487 0.000 2.291 195 c HN 0.860 nan 8.230 nan 0.000 0.514 196 N N 2.299 120.758 118.700 -0.403 0.000 2.485 196 N HA 0.516 5.253 4.740 -0.005 0.000 0.243 196 N C -0.788 174.579 175.510 -0.239 0.000 0.987 196 N CA -0.325 52.583 53.050 -0.237 0.000 0.940 196 N CB 1.585 39.978 38.487 -0.156 0.000 1.122 196 N HN 0.663 nan 8.380 nan 0.000 0.509 197 V N 1.398 121.191 119.914 -0.202 0.000 2.394 197 V HA 0.767 4.884 4.120 -0.005 0.000 0.282 197 V C 0.003 176.017 176.094 -0.133 0.000 1.031 197 V CA -0.728 61.462 62.300 -0.184 0.000 0.881 197 V CB 1.043 32.752 31.823 -0.191 0.000 0.982 197 V HN 0.728 nan 8.190 nan 0.000 0.451 198 A N 3.745 126.490 122.820 -0.124 0.000 2.355 198 A HA 0.708 5.025 4.320 -0.005 0.000 0.317 198 A C -0.692 176.855 177.584 -0.061 0.000 1.094 198 A CA -0.504 51.483 52.037 -0.084 0.000 0.764 198 A CB 0.955 19.906 19.000 -0.082 0.000 1.230 198 A HN 0.969 nan 8.150 nan 0.000 0.448 199 H N 5.400 124.378 119.070 -0.152 0.000 2.854 199 H HA 0.248 4.801 4.556 -0.005 0.000 0.275 199 H C -2.126 173.146 175.328 -0.094 0.000 1.198 199 H CA -1.798 54.154 56.048 -0.161 0.000 1.489 199 H CB 2.035 31.696 29.762 -0.168 0.000 1.519 199 H HN 0.516 nan 8.280 nan 0.000 0.503 200 P HA -0.256 nan 4.420 nan 0.000 0.214 200 P C 1.456 178.556 177.300 -0.334 0.000 1.169 200 P CA 2.084 65.032 63.100 -0.254 0.000 0.908 200 P CB 0.144 31.726 31.700 -0.197 0.000 0.791 201 A N 0.864 123.366 122.820 -0.530 0.000 1.909 201 A HA -0.252 4.065 4.320 -0.005 0.000 0.221 201 A C 2.311 179.751 177.584 -0.239 0.000 1.223 201 A CA 3.519 55.314 52.037 -0.403 0.000 0.658 201 A CB -1.792 16.933 19.000 -0.458 0.000 0.831 201 A HN 0.508 nan 8.150 nan 0.000 0.462 202 S N -0.926 114.620 115.700 -0.256 0.000 2.614 202 S HA 0.268 4.736 4.470 -0.005 0.000 0.230 202 S C 0.756 175.367 174.600 0.018 0.000 0.952 202 S CA 0.933 59.163 58.200 0.050 0.000 0.949 202 S CB -0.656 62.729 63.200 0.308 0.000 0.786 202 S HN 1.927 nan 8.310 nan 0.000 0.478 203 S N -0.048 115.616 115.700 -0.060 0.000 3.350 203 S HA -0.241 4.226 4.470 -0.005 0.000 0.341 203 S C 0.335 174.930 174.600 -0.010 0.000 1.176 203 S CA 1.133 59.309 58.200 -0.040 0.000 0.972 203 S CB -3.084 60.101 63.200 -0.025 0.000 0.953 203 S HN 1.385 nan 8.310 nan 0.000 0.565 204 T N -1.745 112.821 114.554 0.020 0.000 2.907 204 T HA 0.716 5.063 4.350 -0.005 0.000 0.284 204 T C -0.777 173.921 174.700 -0.003 0.000 1.004 204 T CA -0.576 61.537 62.100 0.021 0.000 1.063 204 T CB 1.828 70.724 68.868 0.046 0.000 0.992 204 T HN 0.535 nan 8.240 nan 0.000 0.483 205 K N 2.338 122.727 120.400 -0.019 0.000 2.565 205 K HA 0.612 4.930 4.320 -0.005 0.000 0.249 205 K C -1.836 174.739 176.600 -0.042 0.000 0.958 205 K CA -0.739 55.525 56.287 -0.039 0.000 0.806 205 K CB 1.587 34.064 32.500 -0.039 0.000 1.194 205 K HN 0.609 nan 8.250 nan 0.000 0.434 206 V N 2.962 122.839 119.914 -0.061 0.000 2.769 206 V HA 0.560 4.677 4.120 -0.005 0.000 0.312 206 V C -1.060 174.990 176.094 -0.074 0.000 1.061 206 V CA -0.827 61.437 62.300 -0.059 0.000 0.931 206 V CB 2.229 34.012 31.823 -0.067 0.000 1.010 206 V HN 0.775 nan 8.190 nan 0.000 0.433 207 D N 2.870 123.239 120.400 -0.052 0.000 2.469 207 D HA 0.367 5.004 4.640 -0.005 0.000 0.251 207 D C -0.551 175.732 176.300 -0.029 0.000 1.173 207 D CA -0.550 53.419 54.000 -0.053 0.000 0.882 207 D CB 1.666 42.449 40.800 -0.029 0.000 1.129 207 D HN 0.212 nan 8.370 nan 0.000 0.549 208 K N 1.505 121.879 120.400 -0.044 0.000 2.211 208 K HA 0.238 4.555 4.320 -0.005 0.000 0.275 208 K C 0.140 176.776 176.600 0.060 0.000 1.024 208 K CA -0.507 55.785 56.287 0.009 0.000 0.887 208 K CB 2.168 34.671 32.500 0.006 0.000 1.084 208 K HN 0.237 nan 8.250 nan 0.000 0.463 209 K N 3.945 124.401 120.400 0.093 0.000 2.262 209 K HA 0.190 4.507 4.320 -0.005 0.000 0.282 209 K C -0.355 176.360 176.600 0.191 0.000 1.066 209 K CA -0.702 55.669 56.287 0.140 0.000 0.901 209 K CB 0.409 32.977 32.500 0.113 0.000 1.089 209 K HN 0.322 nan 8.250 nan 0.000 0.476 210 I N 5.441 126.174 120.570 0.273 0.000 2.471 210 I HA -0.029 4.138 4.170 -0.005 0.000 0.294 210 I C -0.221 176.150 176.117 0.424 0.000 1.123 210 I CA 0.188 61.687 61.300 0.331 0.000 1.336 210 I CB 0.443 38.639 38.000 0.326 0.000 1.430 210 I HN 0.242 nan 8.210 nan 0.000 0.533 211 V N 8.963 129.056 119.914 0.298 0.000 2.567 211 V HA 0.323 4.440 4.120 -0.005 0.000 0.289 211 V C -1.921 174.332 176.094 0.265 0.000 1.049 211 V CA -1.686 60.749 62.300 0.225 0.000 0.969 211 V CB 0.987 32.889 31.823 0.132 0.000 0.995 211 V HN 0.559 nan 8.190 nan 0.000 0.471 212 P HA 0.117 nan 4.420 nan 0.000 0.267 212 P C -0.199 177.173 177.300 0.120 0.000 1.205 212 P CA -0.221 62.944 63.100 0.108 0.000 0.765 212 P CB 0.283 31.917 31.700 -0.110 0.000 0.828 213 R N 3.695 124.289 120.500 0.157 0.000 2.484 213 R HA -0.026 4.311 4.340 -0.005 0.000 0.293 213 R C 0.607 176.945 176.300 0.063 0.000 1.023 213 R CA -0.022 56.140 56.100 0.104 0.000 1.037 213 R CB -0.055 30.307 30.300 0.103 0.000 0.951 213 R HN 0.544 nan 8.270 nan 0.000 0.418 214 D N 0.000 120.428 120.400 0.047 0.000 6.856 214 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 214 D CA 0.000 54.018 54.000 0.030 0.000 0.868 214 D CB 0.000 40.815 40.800 0.024 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683