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_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LVRPGASVKI ScKASGYTFT DYYINWVKQR PGQGLEWIGW DATA SEQUENCE IPRNGNTKYN EKFKGKATLT VDKSSSTAFM QLTSEDSAVY FcATTVSYVM DATA SEQUENCE DYWGQGTTVT VSSAKTTPPS VYPLAPGSAX XTNSMVTLGc 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 0.000 175.999 176.000 -0.002 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 2 V N 2.958 122.854 119.914 -0.030 0.000 2.385 2 V HA 0.337 4.456 4.120 -0.001 0.000 0.269 2 V C -0.398 175.673 176.094 -0.038 0.000 1.043 2 V CA 0.250 62.480 62.300 -0.116 0.000 0.906 2 V CB 1.115 32.625 31.823 -0.521 0.000 0.995 2 V HN 0.149 nan 8.190 nan 0.000 0.467 3 Q N 5.060 124.870 119.800 0.018 0.000 2.345 3 Q HA 0.663 5.003 4.340 -0.001 0.000 0.275 3 Q C -1.525 174.516 176.000 0.069 0.000 1.063 3 Q CA -0.759 55.081 55.803 0.061 0.000 0.819 3 Q CB 3.193 31.960 28.738 0.048 0.000 1.356 3 Q HN 0.573 nan 8.270 nan 0.000 0.418 4 L N 2.216 123.490 121.223 0.085 0.000 2.342 4 L HA 0.410 4.749 4.340 -0.001 0.000 0.276 4 L C -0.812 176.088 176.870 0.051 0.000 0.997 4 L CA -0.769 54.110 54.840 0.065 0.000 0.838 4 L CB 1.818 43.918 42.059 0.068 0.000 1.224 4 L HN 0.501 nan 8.230 nan 0.000 0.416 5 Q N 3.493 123.304 119.800 0.019 0.000 2.398 5 Q HA 0.286 4.625 4.340 -0.001 0.000 0.251 5 Q C -0.734 175.275 176.000 0.014 0.000 0.999 5 Q CA -0.137 55.678 55.803 0.020 0.000 0.874 5 Q CB 0.998 29.738 28.738 0.004 0.000 1.215 5 Q HN 0.457 nan 8.270 nan 0.000 0.470 6 Q N 1.268 121.091 119.800 0.039 0.000 2.317 6 Q HA 0.393 4.733 4.340 -0.001 0.000 0.229 6 Q C -0.084 175.952 176.000 0.060 0.000 0.984 6 Q CA -0.514 55.323 55.803 0.055 0.000 0.911 6 Q CB 1.055 29.839 28.738 0.077 0.000 1.217 6 Q HN 0.622 nan 8.270 nan 0.000 0.501 7 S N -0.206 115.546 115.700 0.086 0.000 2.598 7 S HA 0.188 4.658 4.470 -0.001 0.000 0.256 7 S C 0.377 175.018 174.600 0.068 0.000 1.350 7 S CA -0.239 58.011 58.200 0.083 0.000 0.984 7 S CB 0.316 63.586 63.200 0.115 0.000 0.930 7 S HN 0.687 nan 8.310 nan 0.000 0.577 8 G N 0.452 109.287 108.800 0.057 0.000 2.535 8 G HA2 0.478 4.438 3.960 -0.001 0.000 0.282 8 G HA3 0.478 4.438 3.960 -0.001 0.000 0.282 8 G C -2.888 172.039 174.900 0.044 0.000 1.350 8 G CA -1.351 43.775 45.100 0.042 0.000 1.039 8 G HN 0.419 nan 8.290 nan 0.000 0.509 9 P HA 0.199 nan 4.420 nan 0.000 0.268 9 P C -0.632 176.690 177.300 0.037 0.000 1.204 9 P CA 0.283 63.400 63.100 0.029 0.000 0.768 9 P CB 0.815 32.520 31.700 0.008 0.000 0.842 10 E N 1.908 122.139 120.200 0.052 0.000 2.248 10 E HA 0.448 4.798 4.350 -0.001 0.000 0.267 10 E C -1.194 175.445 176.600 0.066 0.000 0.877 10 E CA -0.845 55.589 56.400 0.056 0.000 0.759 10 E CB 2.522 32.262 29.700 0.066 0.000 1.182 10 E HN 0.227 nan 8.360 nan 0.000 0.418 11 L N 3.426 124.686 121.223 0.061 0.000 2.343 11 L HA 0.423 4.762 4.340 -0.001 0.000 0.278 11 L C -1.004 175.922 176.870 0.094 0.000 0.996 11 L CA -0.761 54.130 54.840 0.085 0.000 0.831 11 L CB 1.424 43.522 42.059 0.065 0.000 1.232 11 L HN 0.355 nan 8.230 nan 0.000 0.413 12 V N 2.147 122.126 119.914 0.109 0.000 3.040 12 V HA 0.744 4.864 4.120 -0.001 0.000 0.312 12 V C -0.458 175.692 176.094 0.094 0.000 1.115 12 V CA -1.030 61.322 62.300 0.086 0.000 0.998 12 V CB 1.946 33.806 31.823 0.063 0.000 1.042 12 V HN 0.630 nan 8.190 nan 0.000 0.433 13 R N 2.628 123.169 120.500 0.068 0.000 2.357 13 R HA 0.491 4.831 4.340 -0.001 0.000 0.296 13 R C -2.621 173.702 176.300 0.039 0.000 1.052 13 R CA -2.517 53.616 56.100 0.055 0.000 0.988 13 R CB 0.562 30.887 30.300 0.041 0.000 1.025 13 R HN 0.645 nan 8.270 nan 0.000 0.469 14 P HA -0.048 nan 4.420 nan 0.000 0.264 14 P C 0.602 177.909 177.300 0.012 0.000 1.183 14 P CA 0.823 63.936 63.100 0.023 0.000 0.763 14 P CB 0.680 32.388 31.700 0.013 0.000 0.807 15 G N 1.830 110.635 108.800 0.008 0.000 2.493 15 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.206 15 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.206 15 G C 0.481 175.379 174.900 -0.003 0.000 1.109 15 G CA 0.214 45.314 45.100 -0.001 0.000 0.689 15 G HN 0.841 nan 8.290 nan 0.000 0.516 16 A N 0.307 123.128 122.820 0.002 0.000 2.364 16 A HA 0.709 5.029 4.320 -0.001 0.000 0.258 16 A C 0.944 178.522 177.584 -0.009 0.000 1.131 16 A CA 1.558 53.594 52.037 -0.002 0.000 0.800 16 A CB 0.113 19.117 19.000 0.008 0.000 1.086 16 A HN 2.207 nan 8.150 nan 0.000 0.508 17 S N -1.900 113.790 115.700 -0.018 0.000 2.569 17 S HA 0.720 5.189 4.470 -0.001 0.000 0.280 17 S C -0.747 173.831 174.600 -0.036 0.000 1.111 17 S CA -0.065 58.115 58.200 -0.034 0.000 0.887 17 S CB 1.233 64.404 63.200 -0.049 0.000 1.095 17 S HN 1.802 nan 8.310 nan 0.000 0.476 18 V N -0.811 119.070 119.914 -0.055 0.000 2.735 18 V HA 0.722 4.842 4.120 -0.001 0.000 0.310 18 V C -0.651 175.395 176.094 -0.079 0.000 1.061 18 V CA -0.900 61.370 62.300 -0.051 0.000 0.913 18 V CB 1.550 33.351 31.823 -0.036 0.000 1.005 18 V HN 1.079 nan 8.190 nan 0.000 0.428 19 K N 2.822 123.196 120.400 -0.043 0.000 2.358 19 K HA 0.725 5.044 4.320 -0.001 0.000 0.260 19 K C -1.646 174.993 176.600 0.065 0.000 0.956 19 K CA -0.715 55.558 56.287 -0.023 0.000 0.834 19 K CB 1.488 33.961 32.500 -0.045 0.000 1.102 19 K HN 0.708 nan 8.250 nan 0.000 0.431 20 I N 2.820 123.426 120.570 0.060 0.000 2.392 20 I HA 0.195 4.364 4.170 -0.001 0.000 0.295 20 I C 0.255 176.535 176.117 0.271 0.000 0.985 20 I CA -0.098 61.290 61.300 0.147 0.000 1.221 20 I CB 1.819 39.902 38.000 0.138 0.000 1.366 20 I HN 0.589 nan 8.210 nan 0.000 0.467 21 S N 3.849 119.692 115.700 0.237 0.000 2.681 21 S HA 0.720 5.190 4.470 -0.001 0.000 0.299 21 S C -0.496 174.135 174.600 0.051 0.000 1.113 21 S CA -0.701 57.490 58.200 -0.016 0.000 1.013 21 S CB 1.784 64.935 63.200 -0.082 0.000 1.076 21 S HN 0.837 nan 8.310 nan 0.000 0.534 22 c N 2.284 120.827 118.600 -0.095 0.000 3.296 22 c HA 0.536 5.105 4.570 -0.001 0.000 0.317 22 c C -0.584 173.434 174.090 -0.120 0.000 1.040 22 c CA -0.603 55.705 56.329 -0.035 0.000 1.352 22 c CB -0.871 41.635 42.510 -0.008 0.000 1.797 22 c HN 1.080 nan 8.230 nan 0.000 0.552 23 K N 3.598 123.916 120.400 -0.137 0.000 2.297 23 K HA 0.691 5.010 4.320 -0.001 0.000 0.286 23 K C 0.216 176.738 176.600 -0.130 0.000 1.053 23 K CA 0.167 56.343 56.287 -0.187 0.000 0.940 23 K CB 1.001 33.408 32.500 -0.154 0.000 1.019 23 K HN 0.833 nan 8.250 nan 0.000 0.475 24 A N 2.763 125.464 122.820 -0.198 0.000 2.306 24 A HA 0.651 4.971 4.320 -0.001 0.000 0.330 24 A C -0.976 176.497 177.584 -0.185 0.000 1.146 24 A CA -0.566 51.416 52.037 -0.092 0.000 0.827 24 A CB 1.091 20.138 19.000 0.079 0.000 1.178 24 A HN 0.802 nan 8.150 nan 0.000 0.490 25 S N -0.551 115.085 115.700 -0.107 0.000 2.537 25 S HA 0.712 5.182 4.470 -0.001 0.000 0.270 25 S C 0.278 174.847 174.600 -0.053 0.000 1.142 25 S CA 0.149 58.276 58.200 -0.121 0.000 0.870 25 S CB 1.173 64.329 63.200 -0.074 0.000 1.112 25 S HN 2.638 nan 8.310 nan 0.000 0.466 26 G N 0.244 109.004 108.800 -0.066 0.000 2.195 26 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.224 26 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.224 26 G C -0.301 174.633 174.900 0.056 0.000 0.990 26 G CA 0.594 45.692 45.100 -0.003 0.000 0.639 26 G HN 2.129 nan 8.290 nan 0.000 0.514 27 Y N -1.597 118.651 120.300 -0.087 0.000 2.656 27 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 27 Y C -0.053 175.879 175.900 0.053 0.000 1.179 27 Y CA -0.793 57.262 58.100 -0.075 0.000 1.050 27 Y CB 0.457 38.767 38.460 -0.249 0.000 1.308 27 Y HN 0.092 nan 8.280 nan 0.000 0.456 28 T N 4.284 118.937 114.554 0.164 0.000 2.771 28 T HA 0.010 4.359 4.350 -0.001 0.000 0.277 28 T C 0.677 175.459 174.700 0.137 0.000 0.919 28 T CA 0.183 62.349 62.100 0.109 0.000 1.163 28 T CB -0.495 68.476 68.868 0.172 0.000 0.876 28 T HN 0.644 nan 8.240 nan 0.000 0.545 29 F N 4.203 123.935 119.950 -0.362 0.000 2.087 29 F HA -0.270 4.257 4.527 -0.001 0.000 0.299 29 F C 2.630 178.461 175.800 0.051 0.000 1.100 29 F CA 2.358 60.188 58.000 -0.282 0.000 1.226 29 F CB -0.863 37.971 39.000 -0.276 0.000 0.983 29 F HN 0.619 nan 8.300 nan 0.000 0.479 30 T N -2.757 111.749 114.554 -0.081 0.000 2.929 30 T HA -0.181 4.168 4.350 -0.001 0.000 0.271 30 T C 1.303 175.855 174.700 -0.247 0.000 1.085 30 T CA 1.561 63.533 62.100 -0.214 0.000 1.125 30 T CB -0.561 68.266 68.868 -0.068 0.000 0.874 30 T HN 0.366 nan 8.240 nan 0.000 0.494 31 D N 0.110 120.388 120.400 -0.203 0.000 2.342 31 D HA 0.173 4.812 4.640 -0.001 0.000 0.221 31 D C -0.808 175.044 176.300 -0.746 0.000 1.101 31 D CA 0.039 53.751 54.000 -0.480 0.000 0.837 31 D CB 0.126 40.571 40.800 -0.593 0.000 0.938 31 D HN 0.535 nan 8.370 nan 0.000 0.508 32 Y N -0.306 119.936 120.300 -0.095 0.000 2.421 32 Y HA 0.258 4.807 4.550 -0.001 0.000 0.339 32 Y C -0.088 175.748 175.900 -0.106 0.000 0.996 32 Y CA -1.425 56.640 58.100 -0.058 0.000 1.046 32 Y CB 0.649 39.066 38.460 -0.070 0.000 1.226 32 Y HN -0.200 nan 8.280 nan 0.000 0.445 33 Y N 2.915 123.151 120.300 -0.106 0.000 2.683 33 Y HA 0.175 4.725 4.550 -0.000 0.000 0.340 33 Y C 0.259 176.123 175.900 -0.059 0.000 1.245 33 Y CA 0.046 58.051 58.100 -0.158 0.000 1.485 33 Y CB 0.181 38.428 38.460 -0.355 0.000 1.328 33 Y HN 0.383 nan 8.280 nan 0.000 0.603 34 I N 3.713 124.378 120.570 0.159 0.000 2.439 34 I HA 0.226 4.396 4.170 -0.001 0.000 0.285 34 I C -0.538 175.651 176.117 0.121 0.000 1.021 34 I CA -0.568 60.773 61.300 0.067 0.000 1.091 34 I CB 0.929 38.980 38.000 0.085 0.000 1.242 34 I HN 0.602 nan 8.210 nan 0.000 0.439 35 N N 4.846 123.540 118.700 -0.010 0.000 2.509 35 N HA 0.362 5.101 4.740 -0.001 0.000 0.287 35 N C -1.502 173.855 175.510 -0.254 0.000 1.121 35 N CA -0.321 52.793 53.050 0.105 0.000 0.977 35 N CB 1.707 40.315 38.487 0.200 0.000 1.167 35 N HN 0.362 nan 8.380 nan 0.000 0.476 36 W N 0.886 122.163 121.300 -0.040 0.000 2.532 36 W HA 0.494 5.153 4.660 -0.001 0.000 0.321 36 W C -0.430 176.033 176.519 -0.092 0.000 1.037 36 W CA -0.526 56.783 57.345 -0.059 0.000 1.220 36 W CB 1.152 30.558 29.460 -0.091 0.000 1.361 36 W HN -0.010 nan 8.180 nan 0.000 0.468 37 V N 2.989 123.049 119.914 0.244 0.000 2.864 37 V HA 0.531 4.651 4.120 -0.001 0.000 0.314 37 V C -0.520 175.757 176.094 0.305 0.000 1.073 37 V CA -1.612 60.845 62.300 0.263 0.000 0.956 37 V CB 2.062 34.111 31.823 0.377 0.000 1.023 37 V HN 0.386 nan 8.190 nan 0.000 0.435 38 K N 2.817 123.314 120.400 0.163 0.000 2.376 38 K HA 0.542 4.862 4.320 -0.001 0.000 0.257 38 K C -1.051 175.590 176.600 0.068 0.000 0.939 38 K CA -0.528 55.760 56.287 0.001 0.000 0.809 38 K CB 1.710 34.176 32.500 -0.056 0.000 1.121 38 K HN 0.797 nan 8.250 nan 0.000 0.425 39 Q N 5.082 124.891 119.800 0.015 0.000 2.347 39 Q HA 0.276 4.616 4.340 -0.001 0.000 0.265 39 Q C -1.322 174.687 176.000 0.014 0.000 1.024 39 Q CA -0.701 55.160 55.803 0.098 0.000 0.731 39 Q CB 1.322 30.215 28.738 0.258 0.000 1.245 39 Q HN 0.548 nan 8.270 nan 0.000 0.472 40 R N 4.125 124.649 120.500 0.039 0.000 2.312 40 R HA 0.270 4.609 4.340 -0.001 0.000 0.311 40 R C -1.761 174.571 176.300 0.054 0.000 1.004 40 R CA -1.900 54.222 56.100 0.037 0.000 0.902 40 R CB 1.036 31.372 30.300 0.060 0.000 1.073 40 R HN 0.502 nan 8.270 nan 0.000 0.457 41 P HA -0.222 nan 4.420 nan 0.000 0.222 41 P C 0.687 178.019 177.300 0.053 0.000 1.154 41 P CA 1.521 64.652 63.100 0.052 0.000 0.874 41 P CB 0.278 32.011 31.700 0.055 0.000 0.787 42 G N -3.177 105.657 108.800 0.056 0.000 3.233 42 G HA2 0.048 4.007 3.960 -0.001 0.000 0.234 42 G HA3 0.048 4.007 3.960 -0.001 0.000 0.234 42 G C 0.583 175.517 174.900 0.057 0.000 1.137 42 G CA -0.069 45.063 45.100 0.053 0.000 0.763 42 G HN 0.172 nan 8.290 nan 0.000 0.549 43 Q N -0.662 119.177 119.800 0.065 0.000 3.226 43 Q HA 0.609 4.949 4.340 -0.001 0.000 0.276 43 Q C 0.470 176.514 176.000 0.074 0.000 1.029 43 Q CA -0.494 55.353 55.803 0.074 0.000 0.854 43 Q CB 0.507 29.302 28.738 0.094 0.000 1.567 43 Q HN 0.110 nan 8.270 nan 0.000 0.481 44 G N -0.249 108.603 108.800 0.087 0.000 2.849 44 G HA2 0.603 4.562 3.960 -0.001 0.000 0.174 44 G HA3 0.603 4.562 3.960 -0.001 0.000 0.174 44 G C -0.865 174.102 174.900 0.111 0.000 1.370 44 G CA -0.640 44.509 45.100 0.082 0.000 1.040 44 G HN 0.237 nan 8.290 nan 0.000 0.582 45 L N 0.705 122.003 121.223 0.124 0.000 2.272 45 L HA 0.421 4.760 4.340 -0.001 0.000 0.289 45 L C -0.229 176.772 176.870 0.218 0.000 1.032 45 L CA -0.320 54.627 54.840 0.178 0.000 0.810 45 L CB 1.633 43.800 42.059 0.179 0.000 1.205 45 L HN 0.543 nan 8.230 nan 0.000 0.422 46 E N 2.957 123.295 120.200 0.229 0.000 2.134 46 E HA 0.112 4.462 4.350 -0.001 0.000 0.278 46 E C -1.217 175.531 176.600 0.247 0.000 0.959 46 E CA -0.764 55.796 56.400 0.267 0.000 0.783 46 E CB 0.956 30.838 29.700 0.304 0.000 1.095 46 E HN 0.438 nan 8.360 nan 0.000 0.399 47 W N 8.044 129.420 121.300 0.127 0.000 2.419 47 W HA 0.116 4.776 4.660 -0.000 0.000 0.312 47 W C 0.047 176.584 176.519 0.030 0.000 1.323 47 W CA -0.502 56.901 57.345 0.096 0.000 1.293 47 W CB 0.442 29.976 29.460 0.124 0.000 1.324 47 W HN 0.617 nan 8.180 nan 0.000 0.512 48 I N 5.056 125.190 120.570 -0.727 0.000 2.339 48 I HA 0.263 4.433 4.170 -0.001 0.000 0.245 48 I C 1.424 176.900 176.117 -1.068 0.000 1.096 48 I CA 1.450 62.257 61.300 -0.822 0.000 1.408 48 I CB -1.783 35.900 38.000 -0.528 0.000 1.092 48 I HN 0.582 nan 8.210 nan 0.000 0.423 49 G N -0.178 107.675 108.800 -1.579 0.000 2.341 49 G HA2 0.272 4.232 3.960 -0.001 0.000 0.293 49 G HA3 0.272 4.232 3.960 -0.001 0.000 0.293 49 G C -1.983 172.678 174.900 -0.398 0.000 1.298 49 G CA -0.483 43.748 45.100 -1.448 0.000 0.868 49 G HN 0.269 nan 8.290 nan 0.000 0.540 50 W N -0.774 120.532 121.300 0.009 0.000 3.032 50 W HA 0.865 5.524 4.660 -0.001 0.000 0.341 50 W C -1.050 175.513 176.519 0.074 0.000 1.202 50 W CA -1.140 56.323 57.345 0.197 0.000 1.132 50 W CB 1.414 31.110 29.460 0.393 0.000 1.465 50 W HN 0.822 nan 8.180 nan 0.000 0.576 51 I N 0.148 121.130 120.570 0.686 0.000 3.939 51 I HA 0.468 4.637 4.170 -0.001 0.000 0.268 51 I C -2.300 173.942 176.117 0.208 0.000 1.087 51 I CA -1.842 59.719 61.300 0.436 0.000 1.350 51 I CB 1.989 40.136 38.000 0.244 0.000 1.285 51 I HN 0.115 nan 8.210 nan 0.000 0.417 52 P HA 0.282 nan 4.420 nan 0.000 0.247 52 P C 0.735 177.918 177.300 -0.194 0.000 1.024 52 P CA 0.261 63.157 63.100 -0.341 0.000 1.158 52 P CB 0.375 31.509 31.700 -0.945 0.000 0.992 53 R N 1.595 121.963 120.500 -0.220 0.000 2.113 53 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 53 R C 1.036 177.292 176.300 -0.073 0.000 1.129 53 R CA 2.730 58.752 56.100 -0.130 0.000 0.915 53 R CB -0.575 29.634 30.300 -0.152 0.000 0.837 53 R HN 0.162 nan 8.270 nan 0.000 0.430 54 N N -0.915 117.737 118.700 -0.080 0.000 2.251 54 N HA 0.130 4.869 4.740 -0.001 0.000 0.217 54 N C 0.490 175.997 175.510 -0.006 0.000 1.124 54 N CA 0.531 53.560 53.050 -0.034 0.000 0.843 54 N CB 0.771 39.239 38.487 -0.032 0.000 1.024 54 N HN 0.489 nan 8.380 nan 0.000 0.501 55 G N 0.503 109.299 108.800 -0.008 0.000 2.269 55 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.277 55 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.277 55 G C -0.044 174.893 174.900 0.061 0.000 1.008 55 G CA 0.519 45.640 45.100 0.035 0.000 0.774 55 G HN 0.810 nan 8.290 nan 0.000 0.511 56 N N -0.485 118.255 118.700 0.066 0.000 2.344 56 N HA 0.393 5.133 4.740 -0.001 0.000 0.236 56 N C -0.099 175.537 175.510 0.210 0.000 1.279 56 N CA 0.984 54.118 53.050 0.140 0.000 0.882 56 N CB 0.405 38.996 38.487 0.174 0.000 1.110 56 N HN 0.205 nan 8.380 nan 0.000 0.436 57 T N 1.024 115.650 114.554 0.120 0.000 3.097 57 T HA 0.282 4.631 4.350 -0.001 0.000 0.332 57 T C -1.802 172.590 174.700 -0.513 0.000 1.269 57 T CA -0.752 61.259 62.100 -0.148 0.000 1.076 57 T CB 0.962 69.725 68.868 -0.174 0.000 1.209 57 T HN 0.603 nan 8.240 nan 0.000 0.474 58 K N 3.288 123.027 120.400 -1.102 0.000 2.427 58 K HA 0.695 5.014 4.320 -0.001 0.000 0.252 58 K C -1.678 174.414 176.600 -0.848 0.000 0.931 58 K CA -0.626 55.119 56.287 -0.903 0.000 0.793 58 K CB 1.300 33.154 32.500 -1.077 0.000 1.211 58 K HN 0.572 nan 8.250 nan 0.000 0.426 59 Y N 0.732 120.878 120.300 -0.256 0.000 2.587 59 Y HA 0.332 4.882 4.550 -0.001 0.000 0.337 59 Y C 0.240 176.106 175.900 -0.057 0.000 1.065 59 Y CA -1.012 56.940 58.100 -0.247 0.000 1.126 59 Y CB 1.273 39.648 38.460 -0.141 0.000 1.279 59 Y HN 0.537 nan 8.280 nan 0.000 0.489 60 N N 1.853 120.627 118.700 0.124 0.000 2.420 60 N HA 0.033 4.772 4.740 -0.001 0.000 0.249 60 N C 0.661 176.327 175.510 0.260 0.000 1.033 60 N CA 0.111 53.362 53.050 0.336 0.000 0.944 60 N CB 0.732 39.480 38.487 0.435 0.000 1.113 60 N HN 0.682 nan 8.380 nan 0.000 0.502 61 E N 3.433 123.746 120.200 0.189 0.000 2.217 61 E HA -0.304 4.046 4.350 -0.001 0.000 0.219 61 E C 0.803 177.418 176.600 0.024 0.000 1.070 61 E CA 1.735 58.190 56.400 0.093 0.000 0.889 61 E CB 0.007 29.752 29.700 0.074 0.000 0.768 61 E HN 0.704 nan 8.360 nan 0.000 0.465 62 K N -0.659 119.756 120.400 0.025 0.000 2.360 62 K HA -0.118 4.202 4.320 -0.001 0.000 0.201 62 K C 0.792 177.057 176.600 -0.557 0.000 1.046 62 K CA 0.676 56.838 56.287 -0.208 0.000 0.940 62 K CB -0.151 32.243 32.500 -0.178 0.000 0.748 62 K HN 0.091 nan 8.250 nan 0.000 0.465 63 F N 1.705 121.659 119.950 0.007 0.000 2.798 63 F HA 0.147 4.674 4.527 -0.001 0.000 0.333 63 F C 1.219 176.941 175.800 -0.129 0.000 1.324 63 F CA -0.923 57.054 58.000 -0.038 0.000 1.183 63 F CB 0.191 39.182 39.000 -0.015 0.000 1.132 63 F HN -0.083 nan 8.300 nan 0.000 0.521 64 K N 0.176 120.515 120.400 -0.102 0.000 1.974 64 K HA -0.179 4.141 4.320 -0.001 0.000 0.232 64 K C 1.476 177.939 176.600 -0.229 0.000 1.027 64 K CA 1.960 58.164 56.287 -0.138 0.000 1.049 64 K CB -0.967 31.463 32.500 -0.117 0.000 0.732 64 K HN 0.416 nan 8.250 nan 0.000 0.452 65 G N 0.080 108.772 108.800 -0.180 0.000 4.044 65 G HA2 0.140 4.100 3.960 -0.001 0.000 0.297 65 G HA3 0.140 4.100 3.960 -0.001 0.000 0.297 65 G C 0.715 175.525 174.900 -0.149 0.000 1.101 65 G CA -0.312 44.674 45.100 -0.189 0.000 0.884 65 G HN 0.326 nan 8.290 nan 0.000 0.538 66 K N 0.819 121.144 120.400 -0.126 0.000 2.102 66 K HA 0.494 4.813 4.320 -0.001 0.000 0.206 66 K C 1.314 177.868 176.600 -0.076 0.000 1.031 66 K CA 0.805 57.058 56.287 -0.057 0.000 0.962 66 K CB 0.098 32.620 32.500 0.035 0.000 0.811 66 K HN 0.160 nan 8.250 nan 0.000 0.453 67 A N 0.432 123.213 122.820 -0.064 0.000 2.309 67 A HA 0.511 4.830 4.320 -0.001 0.000 0.298 67 A C -0.933 176.545 177.584 -0.176 0.000 1.165 67 A CA -0.307 51.666 52.037 -0.106 0.000 0.821 67 A CB 0.874 19.857 19.000 -0.029 0.000 1.102 67 A HN 0.287 nan 8.150 nan 0.000 0.500 68 T N 3.451 117.935 114.554 -0.116 0.000 2.890 68 T HA 0.476 4.826 4.350 -0.001 0.000 0.295 68 T C -0.453 174.243 174.700 -0.007 0.000 0.993 68 T CA -0.204 61.881 62.100 -0.024 0.000 0.979 68 T CB 0.510 69.335 68.868 -0.073 0.000 0.967 68 T HN 0.479 nan 8.240 nan 0.000 0.441 69 L N 3.980 125.275 121.223 0.120 0.000 2.307 69 L HA 0.732 5.071 4.340 -0.001 0.000 0.282 69 L C 0.809 177.723 176.870 0.073 0.000 1.051 69 L CA -0.669 54.154 54.840 -0.028 0.000 0.804 69 L CB 1.234 43.252 42.059 -0.068 0.000 1.197 69 L HN 0.751 nan 8.230 nan 0.000 0.431 70 T N -0.267 114.358 114.554 0.119 0.000 2.841 70 T HA 0.789 5.139 4.350 -0.001 0.000 0.296 70 T C -0.744 174.133 174.700 0.295 0.000 1.166 70 T CA -0.749 61.455 62.100 0.174 0.000 1.007 70 T CB 2.242 71.186 68.868 0.127 0.000 1.253 70 T HN 0.211 nan 8.240 nan 0.000 0.511 71 V N 0.883 120.971 119.914 0.289 0.000 2.888 71 V HA 0.581 4.701 4.120 -0.001 0.000 0.309 71 V C -1.396 174.898 176.094 0.334 0.000 1.114 71 V CA -0.782 61.738 62.300 0.366 0.000 0.940 71 V CB 2.131 34.144 31.823 0.316 0.000 1.021 71 V HN 1.101 nan 8.190 nan 0.000 0.426 72 D N 2.745 123.358 120.400 0.354 0.000 2.462 72 D HA 0.332 4.972 4.640 -0.001 0.000 0.249 72 D C 0.887 177.292 176.300 0.176 0.000 1.117 72 D CA -0.440 53.706 54.000 0.244 0.000 0.900 72 D CB 1.329 42.298 40.800 0.282 0.000 1.039 72 D HN 0.477 nan 8.370 nan 0.000 0.516 73 K N 0.379 120.910 120.400 0.218 0.000 2.089 73 K HA -0.189 4.131 4.320 -0.001 0.000 0.210 73 K C 1.815 178.458 176.600 0.072 0.000 1.048 73 K CA 1.778 58.200 56.287 0.226 0.000 0.926 73 K CB -0.018 32.581 32.500 0.166 0.000 0.714 73 K HN 0.361 nan 8.250 nan 0.000 0.448 74 S N -0.304 115.421 115.700 0.041 0.000 2.595 74 S HA -0.007 4.462 4.470 -0.001 0.000 0.235 74 S C 1.275 175.845 174.600 -0.051 0.000 0.974 74 S CA 0.996 59.195 58.200 -0.001 0.000 0.942 74 S CB 0.133 63.342 63.200 0.014 0.000 0.766 74 S HN 0.095 nan 8.310 nan 0.000 0.536 75 S N -0.037 115.599 115.700 -0.107 0.000 2.733 75 S HA 0.355 4.825 4.470 -0.001 0.000 0.247 75 S C 0.341 174.716 174.600 -0.375 0.000 1.043 75 S CA -0.026 58.077 58.200 -0.163 0.000 1.066 75 S CB 0.405 63.557 63.200 -0.079 0.000 1.045 75 S HN 0.415 nan 8.310 nan 0.000 0.586 76 S N 1.933 117.256 115.700 -0.628 0.000 3.581 76 S HA -0.133 4.336 4.470 -0.001 0.000 0.354 76 S C -0.028 173.707 174.600 -1.441 0.000 1.059 76 S CA 0.870 58.182 58.200 -1.481 0.000 1.060 76 S CB -1.529 61.186 63.200 -0.808 0.000 0.908 76 S HN 0.631 nan 8.310 nan 0.000 0.475 77 T N 1.412 115.438 114.554 -0.881 0.000 2.856 77 T HA 0.749 5.098 4.350 -0.001 0.000 0.283 77 T C 0.010 174.583 174.700 -0.212 0.000 1.008 77 T CA 0.082 61.881 62.100 -0.501 0.000 0.997 77 T CB 1.904 70.519 68.868 -0.421 0.000 0.992 77 T HN 0.518 nan 8.240 nan 0.000 0.454 78 A N 2.513 125.244 122.820 -0.147 0.000 2.355 78 A HA 0.919 5.239 4.320 -0.001 0.000 0.324 78 A C -1.357 176.171 177.584 -0.093 0.000 1.117 78 A CA -0.666 51.469 52.037 0.163 0.000 0.785 78 A CB 0.758 20.037 19.000 0.466 0.000 1.254 78 A HN 0.712 nan 8.150 nan 0.000 0.453 79 F N 0.740 120.846 119.950 0.261 0.000 2.576 79 F HA 0.676 5.203 4.527 -0.000 0.000 0.313 79 F C 0.056 175.651 175.800 -0.342 0.000 1.078 79 F CA -0.581 57.442 58.000 0.037 0.000 0.921 79 F CB 2.421 41.417 39.000 -0.006 0.000 1.232 79 F HN 0.517 nan 8.300 nan 0.000 0.459 80 M N 3.409 122.693 119.600 -0.527 0.000 2.259 80 M HA 0.409 4.888 4.480 -0.001 0.000 0.304 80 M C -1.667 174.373 176.300 -0.433 0.000 1.019 80 M CA -0.304 54.476 55.300 -0.866 0.000 0.922 80 M CB 2.171 33.682 32.600 -1.816 0.000 1.600 80 M HN 0.878 nan 8.290 nan 0.000 0.433 81 Q N 4.400 124.019 119.800 -0.301 0.000 2.351 81 Q HA 0.863 5.203 4.340 -0.001 0.000 0.273 81 Q C -2.162 173.716 176.000 -0.205 0.000 1.077 81 Q CA -0.768 54.910 55.803 -0.208 0.000 0.843 81 Q CB 2.548 31.201 28.738 -0.142 0.000 1.367 81 Q HN 0.875 nan 8.270 nan 0.000 0.449 82 L N 1.431 122.655 121.223 0.002 0.000 2.611 82 L HA 0.474 4.814 4.340 -0.001 0.000 0.260 82 L C -1.258 175.631 176.870 0.031 0.000 0.924 82 L CA -0.500 54.354 54.840 0.024 0.000 0.901 82 L CB 2.840 44.918 42.059 0.031 0.000 1.369 82 L HN 0.723 nan 8.230 nan 0.000 0.415 83 T N -1.091 113.491 114.554 0.047 0.000 2.906 83 T HA 0.177 4.527 4.350 -0.001 0.000 0.295 83 T C 0.811 175.550 174.700 0.066 0.000 1.075 83 T CA -0.075 62.051 62.100 0.043 0.000 1.005 83 T CB 1.944 70.831 68.868 0.031 0.000 1.136 83 T HN 0.726 nan 8.240 nan 0.000 0.498 84 S N 0.669 116.403 115.700 0.056 0.000 2.465 84 S HA -0.113 4.357 4.470 -0.001 0.000 0.241 84 S C 1.264 175.915 174.600 0.084 0.000 1.000 84 S CA 0.939 59.181 58.200 0.071 0.000 0.964 84 S CB -0.267 62.961 63.200 0.047 0.000 0.763 84 S HN 0.649 nan 8.310 nan 0.000 0.512 85 E N 1.268 121.514 120.200 0.076 0.000 2.478 85 E HA -0.030 4.320 4.350 -0.001 0.000 0.198 85 E C 0.525 177.205 176.600 0.133 0.000 1.046 85 E CA 0.555 57.006 56.400 0.086 0.000 0.870 85 E CB -0.173 29.562 29.700 0.059 0.000 0.818 85 E HN 0.668 nan 8.360 nan 0.000 0.527 86 D N 0.223 120.717 120.400 0.156 0.000 2.360 86 D HA 0.023 4.663 4.640 -0.001 0.000 0.210 86 D C 0.045 176.508 176.300 0.271 0.000 1.047 86 D CA 0.145 54.293 54.000 0.247 0.000 0.854 86 D CB 0.311 41.242 40.800 0.219 0.000 0.936 86 D HN -0.137 nan 8.370 nan 0.000 0.514 87 S N 0.942 116.752 115.700 0.184 0.000 2.515 87 S HA 0.451 4.921 4.470 -0.001 0.000 0.285 87 S C 0.364 175.024 174.600 0.100 0.000 1.265 87 S CA -0.212 58.086 58.200 0.163 0.000 1.079 87 S CB 0.919 64.205 63.200 0.143 0.000 0.877 87 S HN 0.368 nan 8.310 nan 0.000 0.493 88 A N 3.214 126.054 122.820 0.034 0.000 2.456 88 A HA 0.609 4.929 4.320 -0.001 0.000 0.294 88 A C -1.293 176.116 177.584 -0.292 0.000 1.057 88 A CA -0.727 51.215 52.037 -0.160 0.000 0.623 88 A CB 0.458 19.280 19.000 -0.296 0.000 1.338 88 A HN 0.521 nan 8.150 nan 0.000 0.464 89 V N 0.305 120.003 119.914 -0.359 0.000 2.539 89 V HA 0.535 4.655 4.120 -0.001 0.000 0.292 89 V C -1.284 174.469 176.094 -0.568 0.000 1.045 89 V CA -0.029 62.056 62.300 -0.358 0.000 0.945 89 V CB 1.139 32.774 31.823 -0.314 0.000 0.993 89 V HN 0.672 nan 8.190 nan 0.000 0.464 90 Y N 3.983 124.199 120.300 -0.140 0.000 2.376 90 Y HA 0.549 5.099 4.550 -0.000 0.000 0.326 90 Y C -0.216 175.678 175.900 -0.011 0.000 0.970 90 Y CA -0.440 57.676 58.100 0.026 0.000 1.248 90 Y CB 1.139 39.688 38.460 0.149 0.000 1.117 90 Y HN 0.484 nan 8.280 nan 0.000 0.476 91 F N 2.281 122.400 119.950 0.282 0.000 2.378 91 F HA 0.560 5.086 4.527 -0.001 0.000 0.325 91 F C 0.422 176.123 175.800 -0.165 0.000 1.097 91 F CA -0.893 57.194 58.000 0.145 0.000 1.079 91 F CB 0.982 40.162 39.000 0.300 0.000 1.240 91 F HN 0.445 nan 8.300 nan 0.000 0.519 92 c N 1.085 119.542 118.600 -0.237 0.000 2.396 92 c HA 0.940 5.510 4.570 -0.001 0.000 0.321 92 c C -0.543 173.213 174.090 -0.556 0.000 1.233 92 c CA -0.904 54.904 56.329 -0.868 0.000 1.440 92 c CB 0.053 41.781 42.510 -1.303 0.000 2.110 92 c HN 1.015 nan 8.230 nan 0.000 0.473 93 A N 3.134 125.546 122.820 -0.679 0.000 2.332 93 A HA 0.748 5.068 4.320 -0.001 0.000 0.300 93 A C -0.100 177.223 177.584 -0.436 0.000 1.153 93 A CA -0.024 51.550 52.037 -0.772 0.000 0.764 93 A CB 1.096 19.151 19.000 -1.574 0.000 1.174 93 A HN 1.233 nan 8.150 nan 0.000 0.467 94 T N 0.852 115.241 114.554 -0.275 0.000 2.922 94 T HA 0.529 4.879 4.350 -0.001 0.000 0.285 94 T C 0.005 174.622 174.700 -0.138 0.000 1.005 94 T CA 0.070 62.074 62.100 -0.161 0.000 1.061 94 T CB 0.505 69.269 68.868 -0.174 0.000 1.007 94 T HN 0.481 nan 8.240 nan 0.000 0.502 95 T N 4.428 118.929 114.554 -0.090 0.000 2.929 95 T HA 0.354 4.703 4.350 -0.001 0.000 0.331 95 T C 1.219 175.863 174.700 -0.093 0.000 1.120 95 T CA -0.612 61.441 62.100 -0.079 0.000 0.973 95 T CB 0.719 69.526 68.868 -0.102 0.000 1.036 95 T HN 0.503 nan 8.240 nan 0.000 0.502 96 V N 2.219 122.020 119.914 -0.189 0.000 2.341 96 V HA -0.013 4.106 4.120 -0.001 0.000 0.240 96 V C 2.153 178.096 176.094 -0.252 0.000 1.035 96 V CA 1.188 63.227 62.300 -0.434 0.000 1.033 96 V CB -0.191 31.305 31.823 -0.544 0.000 0.678 96 V HN 0.691 nan 8.190 nan 0.000 0.464 97 S N -2.713 112.838 115.700 -0.248 0.000 2.691 97 S HA 0.328 4.798 4.470 -0.001 0.000 0.241 97 S C -0.145 173.867 174.600 -0.980 0.000 1.077 97 S CA 0.084 57.942 58.200 -0.569 0.000 0.900 97 S CB 0.267 63.160 63.200 -0.511 0.000 0.805 97 S HN 0.492 nan 8.310 nan 0.000 0.529 98 Y N 0.536 120.820 120.300 -0.026 0.000 2.524 98 Y HA 0.462 5.012 4.550 -0.001 0.000 0.347 98 Y C -0.254 175.617 175.900 -0.048 0.000 1.005 98 Y CA -1.403 56.672 58.100 -0.042 0.000 1.025 98 Y CB 0.814 39.250 38.460 -0.040 0.000 1.275 98 Y HN -0.277 nan 8.280 nan 0.000 0.460 99 V N 4.320 124.278 119.914 0.073 0.000 2.795 99 V HA -0.279 3.841 4.120 -0.001 0.000 0.298 99 V C 0.552 176.669 176.094 0.039 0.000 1.107 99 V CA 0.919 63.223 62.300 0.007 0.000 1.270 99 V CB -1.088 30.731 31.823 -0.007 0.000 0.831 99 V HN 0.924 nan 8.190 nan 0.000 0.473 100 M N 3.045 122.626 119.600 -0.033 0.000 2.212 100 M HA -0.190 4.290 4.480 -0.001 0.000 0.193 100 M C 0.585 176.945 176.300 0.099 0.000 0.493 100 M CA 1.033 56.270 55.300 -0.104 0.000 0.427 100 M CB -1.100 31.416 32.600 -0.139 0.000 1.120 100 M HN 0.966 nan 8.290 nan 0.000 0.929 101 D N -0.836 119.588 120.400 0.039 0.000 2.340 101 D HA 0.055 4.695 4.640 -0.001 0.000 0.220 101 D C -0.232 175.884 176.300 -0.307 0.000 1.039 101 D CA 0.784 54.757 54.000 -0.045 0.000 0.866 101 D CB 0.022 40.783 40.800 -0.065 0.000 0.913 101 D HN 0.600 nan 8.370 nan 0.000 0.523 102 Y N -0.471 119.852 120.300 0.039 0.000 2.315 102 Y HA 0.348 4.898 4.550 -0.001 0.000 0.324 102 Y C -1.008 174.889 175.900 -0.004 0.000 1.062 102 Y CA -1.254 56.871 58.100 0.042 0.000 1.159 102 Y CB 0.976 39.381 38.460 -0.092 0.000 1.145 102 Y HN -0.228 nan 8.280 nan 0.000 0.442 103 W N 1.781 123.105 121.300 0.039 0.000 2.570 103 W HA 0.699 5.358 4.660 -0.001 0.000 0.337 103 W C 0.648 177.223 176.519 0.094 0.000 1.067 103 W CA -0.772 56.587 57.345 0.024 0.000 1.229 103 W CB 1.346 30.757 29.460 -0.081 0.000 1.355 103 W HN 0.642 nan 8.180 nan 0.000 0.555 104 G N 0.877 109.863 108.800 0.309 0.000 2.588 104 G HA2 0.129 4.088 3.960 -0.001 0.000 0.278 104 G HA3 0.129 4.088 3.960 -0.001 0.000 0.278 104 G C 0.464 175.581 174.900 0.363 0.000 1.307 104 G CA -0.334 44.913 45.100 0.245 0.000 1.016 104 G HN 0.433 nan 8.290 nan 0.000 0.503 105 Q N -0.399 119.532 119.800 0.218 0.000 2.224 105 Q HA 0.105 4.445 4.340 -0.001 0.000 0.203 105 Q C 1.509 177.585 176.000 0.127 0.000 0.970 105 Q CA 0.902 56.813 55.803 0.180 0.000 0.865 105 Q CB -0.380 28.416 28.738 0.097 0.000 0.922 105 Q HN 1.426 nan 8.270 nan 0.000 0.445 106 G N 1.939 110.707 108.800 -0.055 0.000 2.638 106 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.269 106 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.269 106 G C -0.156 174.546 174.900 -0.330 0.000 1.141 106 G CA 0.125 44.825 45.100 -0.668 0.000 1.081 106 G HN 0.200 nan 8.290 nan 0.000 0.527 107 T N 0.812 115.284 114.554 -0.138 0.000 2.788 107 T HA 0.425 4.774 4.350 -0.001 0.000 0.333 107 T C 0.886 175.569 174.700 -0.029 0.000 1.090 107 T CA 1.024 63.114 62.100 -0.016 0.000 1.094 107 T CB 0.631 69.554 68.868 0.092 0.000 0.999 107 T HN 0.600 nan 8.240 nan 0.000 0.549 108 T N 2.058 116.625 114.554 0.022 0.000 2.991 108 T HA 0.397 4.747 4.350 -0.001 0.000 0.347 108 T C -0.181 174.575 174.700 0.092 0.000 1.122 108 T CA -0.600 61.517 62.100 0.029 0.000 1.062 108 T CB 0.474 69.342 68.868 0.001 0.000 1.043 108 T HN 0.354 nan 8.240 nan 0.000 0.491 109 V N 3.897 123.917 119.914 0.176 0.000 2.488 109 V HA 0.370 4.490 4.120 -0.001 0.000 0.277 109 V C 0.538 176.735 176.094 0.171 0.000 1.046 109 V CA -0.227 62.192 62.300 0.199 0.000 0.986 109 V CB 0.898 32.907 31.823 0.310 0.000 0.989 109 V HN 0.850 nan 8.190 nan 0.000 0.475 110 T N 4.729 119.371 114.554 0.147 0.000 2.809 110 T HA 0.507 4.857 4.350 -0.001 0.000 0.284 110 T C -0.334 174.476 174.700 0.182 0.000 0.992 110 T CA -0.451 61.750 62.100 0.169 0.000 0.957 110 T CB 1.404 70.373 68.868 0.168 0.000 0.942 110 T HN 0.591 nan 8.240 nan 0.000 0.439 111 V N 1.405 121.426 119.914 0.178 0.000 2.347 111 V HA 0.926 5.046 4.120 -0.001 0.000 0.280 111 V C -0.009 176.175 176.094 0.150 0.000 1.021 111 V CA -0.632 61.757 62.300 0.149 0.000 0.847 111 V CB 0.896 32.788 31.823 0.114 0.000 0.990 111 V HN 0.850 nan 8.190 nan 0.000 0.444 112 S N 3.025 118.820 115.700 0.158 0.000 2.565 112 S HA 0.576 5.046 4.470 -0.001 0.000 0.269 112 S C 0.505 175.117 174.600 0.020 0.000 1.153 112 S CA 0.132 58.377 58.200 0.075 0.000 0.835 112 S CB 2.182 65.471 63.200 0.148 0.000 1.122 112 S HN 1.326 nan 8.310 nan 0.000 0.462 113 S N 1.604 117.248 115.700 -0.093 0.000 2.540 113 S HA 0.508 4.978 4.470 -0.001 0.000 0.218 113 S C 0.862 175.374 174.600 -0.148 0.000 0.977 113 S CA 0.157 58.312 58.200 -0.075 0.000 0.918 113 S CB -0.094 63.066 63.200 -0.068 0.000 0.806 113 S HN 1.174 nan 8.310 nan 0.000 0.496 114 A N 1.873 124.465 122.820 -0.382 0.000 2.466 114 A HA 0.515 4.834 4.320 -0.001 0.000 0.238 114 A C 0.257 177.728 177.584 -0.188 0.000 1.074 114 A CA -0.131 51.569 52.037 -0.563 0.000 0.774 114 A CB 0.134 18.242 19.000 -1.487 0.000 1.015 114 A HN 0.328 nan 8.150 nan 0.000 0.498 115 K N 0.507 120.884 120.400 -0.039 0.000 2.110 115 K HA 0.426 4.746 4.320 -0.001 0.000 0.263 115 K C -0.150 176.640 176.600 0.317 0.000 0.975 115 K CA -0.099 56.274 56.287 0.143 0.000 0.895 115 K CB 0.864 33.409 32.500 0.075 0.000 1.060 115 K HN 0.604 nan 8.250 nan 0.000 0.448 116 T N 3.079 117.824 114.554 0.319 0.000 2.831 116 T HA 0.111 4.460 4.350 -0.001 0.000 0.291 116 T C -0.371 174.493 174.700 0.274 0.000 0.981 116 T CA 0.339 62.639 62.100 0.333 0.000 1.174 116 T CB -0.351 68.632 68.868 0.191 0.000 0.929 116 T HN 0.688 nan 8.240 nan 0.000 0.532 117 T N 2.585 117.336 114.554 0.328 0.000 2.861 117 T HA 0.557 4.907 4.350 -0.001 0.000 0.287 117 T C -3.158 171.677 174.700 0.225 0.000 1.003 117 T CA -2.537 59.697 62.100 0.224 0.000 0.977 117 T CB 1.880 70.849 68.868 0.169 0.000 0.996 117 T HN 0.067 nan 8.240 nan 0.000 0.448 118 P HA 0.287 nan 4.420 nan 0.000 0.271 118 P C -2.359 174.969 177.300 0.047 0.000 1.216 118 P CA -1.149 62.026 63.100 0.126 0.000 0.771 118 P CB -0.041 31.713 31.700 0.091 0.000 0.864 119 P HA 0.071 nan 4.420 nan 0.000 0.276 119 P C -0.752 176.489 177.300 -0.099 0.000 1.230 119 P CA 0.136 63.205 63.100 -0.051 0.000 0.776 119 P CB 0.594 32.179 31.700 -0.192 0.000 0.888 120 S N 1.828 117.433 115.700 -0.158 0.000 2.423 120 S HA 0.275 4.745 4.470 -0.001 0.000 0.317 120 S C 0.123 174.340 174.600 -0.639 0.000 1.065 120 S CA -0.576 57.403 58.200 -0.368 0.000 1.111 120 S CB 0.301 63.280 63.200 -0.368 0.000 0.968 120 S HN 0.187 nan 8.310 nan 0.000 0.474 121 V N 5.578 125.200 119.914 -0.488 0.000 2.348 121 V HA 0.339 4.458 4.120 -0.001 0.000 0.270 121 V C -1.039 174.865 176.094 -0.315 0.000 1.037 121 V CA -0.578 61.500 62.300 -0.370 0.000 0.872 121 V CB -0.179 31.530 31.823 -0.188 0.000 1.002 121 V HN 0.696 nan 8.190 nan 0.000 0.464 122 Y N 6.631 126.952 120.300 0.034 0.000 2.360 122 Y HA 0.532 5.081 4.550 -0.001 0.000 0.337 122 Y C -1.959 173.975 175.900 0.057 0.000 1.039 122 Y CA -3.503 54.623 58.100 0.042 0.000 1.109 122 Y CB 1.222 39.707 38.460 0.042 0.000 1.201 122 Y HN 0.412 nan 8.280 nan 0.000 0.458 123 P HA 0.209 nan 4.420 nan 0.000 0.279 123 P C -0.901 176.499 177.300 0.167 0.000 1.239 123 P CA -0.140 63.069 63.100 0.183 0.000 0.789 123 P CB 1.469 33.272 31.700 0.171 0.000 0.933 124 L N 2.425 123.740 121.223 0.153 0.000 2.335 124 L HA 0.530 4.869 4.340 -0.001 0.000 0.268 124 L C 0.473 177.372 176.870 0.049 0.000 1.037 124 L CA -0.665 54.236 54.840 0.101 0.000 0.895 124 L CB 1.038 43.156 42.059 0.098 0.000 1.266 124 L HN 0.388 nan 8.230 nan 0.000 0.439 125 A N 4.113 126.972 122.820 0.064 0.000 2.312 125 A HA 0.812 5.132 4.320 -0.001 0.000 0.326 125 A C -2.324 175.292 177.584 0.053 0.000 1.172 125 A CA -1.479 50.588 52.037 0.050 0.000 0.821 125 A CB 0.398 19.521 19.000 0.204 0.000 1.166 125 A HN 0.429 nan 8.150 nan 0.000 0.493 126 P HA 0.045 nan 4.420 nan 0.000 0.261 126 P C 1.200 178.562 177.300 0.103 0.000 1.165 126 P CA 0.960 64.092 63.100 0.054 0.000 0.759 126 P CB 0.650 32.403 31.700 0.089 0.000 0.772 127 G N 2.120 110.959 108.800 0.066 0.000 2.705 127 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.214 127 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.214 127 G C -0.042 174.900 174.900 0.070 0.000 1.321 127 G CA 0.370 45.506 45.100 0.060 0.000 0.826 127 G HN 0.543 nan 8.290 nan 0.000 0.595 128 S N 0.598 116.334 115.700 0.059 0.000 2.594 128 S HA 0.725 5.194 4.470 -0.001 0.000 0.322 128 S C 0.008 174.648 174.600 0.065 0.000 1.085 128 S CA -0.213 58.020 58.200 0.056 0.000 1.116 128 S CB 1.379 64.601 63.200 0.037 0.000 0.979 128 S HN 0.776 nan 8.310 nan 0.000 0.465 133 N N 2.275 120.993 118.700 0.030 0.000 2.202 133 N HA 0.047 4.787 4.740 -0.001 0.000 0.228 133 N C 1.321 176.848 175.510 0.028 0.000 1.340 133 N CA 1.042 54.107 53.050 0.025 0.000 0.865 133 N CB 0.017 38.516 38.487 0.020 0.000 1.062 133 N HN 0.587 nan 8.380 nan 0.000 0.452 134 S N -1.824 113.888 115.700 0.021 0.000 2.497 134 S HA 0.223 4.693 4.470 -0.001 0.000 0.218 134 S C 0.690 175.302 174.600 0.021 0.000 1.023 134 S CA -0.008 58.205 58.200 0.021 0.000 0.913 134 S CB 0.479 63.687 63.200 0.014 0.000 0.800 134 S HN 0.328 nan 8.310 nan 0.000 0.505 135 M N 1.929 121.536 119.600 0.012 0.000 2.528 135 M HA 0.609 5.089 4.480 -0.001 0.000 0.321 135 M C -1.224 175.073 176.300 -0.006 0.000 1.153 135 M CA -0.701 54.598 55.300 -0.001 0.000 0.951 135 M CB 2.056 34.647 32.600 -0.015 0.000 1.705 135 M HN 0.099 nan 8.290 nan 0.000 0.451 136 V N 1.871 121.768 119.914 -0.029 0.000 2.735 136 V HA 0.648 4.768 4.120 -0.001 0.000 0.310 136 V C -0.834 175.163 176.094 -0.161 0.000 1.061 136 V CA -0.135 62.126 62.300 -0.065 0.000 0.913 136 V CB 2.421 34.235 31.823 -0.014 0.000 1.005 136 V HN 0.927 nan 8.190 nan 0.000 0.428 137 T N 7.805 122.255 114.554 -0.174 0.000 2.770 137 T HA 0.668 5.018 4.350 -0.001 0.000 0.283 137 T C -0.507 174.024 174.700 -0.282 0.000 0.988 137 T CA -0.126 61.848 62.100 -0.211 0.000 0.957 137 T CB 0.838 69.639 68.868 -0.112 0.000 0.930 137 T HN 0.525 nan 8.240 nan 0.000 0.443 138 L N 1.919 122.908 121.223 -0.390 0.000 2.286 138 L HA 1.003 5.343 4.340 -0.001 0.000 0.265 138 L C 0.678 177.405 176.870 -0.238 0.000 1.012 138 L CA -0.952 53.658 54.840 -0.384 0.000 0.818 138 L CB 1.948 43.657 42.059 -0.584 0.000 1.337 138 L HN 0.767 nan 8.230 nan 0.000 0.438 139 G N -1.005 107.789 108.800 -0.010 0.000 2.608 139 G HA2 0.581 4.540 3.960 -0.001 0.000 0.291 139 G HA3 0.581 4.540 3.960 -0.001 0.000 0.291 139 G C -2.214 172.932 174.900 0.411 0.000 1.425 139 G CA -0.355 44.889 45.100 0.241 0.000 0.787 139 G HN 0.607 nan 8.290 nan 0.000 0.484 140 c N -0.545 118.311 118.600 0.426 0.000 2.626 140 c HA 0.751 5.321 4.570 -0.001 0.000 0.310 140 c C -0.752 173.439 174.090 0.168 0.000 1.191 140 c CA -0.571 55.895 56.329 0.228 0.000 1.517 140 c CB 1.190 43.721 42.510 0.036 0.000 2.102 140 c HN 0.765 nan 8.230 nan 0.000 0.479 141 L N 3.609 124.910 121.223 0.131 0.000 2.298 141 L HA 0.657 4.997 4.340 -0.001 0.000 0.284 141 L C -0.630 176.264 176.870 0.040 0.000 1.013 141 L CA 0.069 54.983 54.840 0.123 0.000 0.824 141 L CB 1.378 43.553 42.059 0.192 0.000 1.221 141 L HN 0.515 nan 8.230 nan 0.000 0.418 142 V N 5.739 125.687 119.914 0.057 0.000 2.288 142 V HA 0.354 4.474 4.120 -0.001 0.000 0.266 142 V C 0.242 176.414 176.094 0.131 0.000 1.048 142 V CA -0.593 61.727 62.300 0.033 0.000 0.842 142 V CB 0.526 32.375 31.823 0.044 0.000 1.064 142 V HN 0.701 nan 8.190 nan 0.000 0.472 143 K N 3.304 123.719 120.400 0.025 0.000 2.138 143 K HA 0.600 4.920 4.320 -0.001 0.000 0.263 143 K C 0.810 177.451 176.600 0.069 0.000 0.965 143 K CA 0.118 56.445 56.287 0.068 0.000 0.868 143 K CB 1.357 33.919 32.500 0.103 0.000 1.083 143 K HN 0.852 nan 8.250 nan 0.000 0.443 144 G N 3.853 112.672 108.800 0.031 0.000 2.352 144 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.283 144 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.283 144 G C -0.789 174.143 174.900 0.054 0.000 0.946 144 G CA 1.106 46.205 45.100 -0.002 0.000 1.317 144 G HN 0.636 nan 8.290 nan 0.000 0.478 145 Y N -0.947 119.369 120.300 0.026 0.000 2.633 145 Y HA 0.902 5.451 4.550 -0.001 0.000 0.339 145 Y C -0.607 175.419 175.900 0.210 0.000 1.045 145 Y CA -3.363 54.726 58.100 -0.018 0.000 1.098 145 Y CB 1.531 39.815 38.460 -0.292 0.000 1.296 145 Y HN 0.641 nan 8.280 nan 0.000 0.494 146 F N 2.642 122.768 119.950 0.293 0.000 2.669 146 F HA 0.618 5.144 4.527 -0.001 0.000 0.315 146 F C -3.144 172.939 175.800 0.471 0.000 1.109 146 F CA -1.796 56.423 58.000 0.364 0.000 1.028 146 F CB 2.148 41.233 39.000 0.142 0.000 1.287 146 F HN 0.494 nan 8.300 nan 0.000 0.452 147 P HA 0.315 nan 4.420 nan 0.000 0.336 147 P C -1.115 176.248 177.300 0.105 0.000 1.288 147 P CA -0.237 62.427 63.100 -0.726 0.000 0.766 147 P CB 1.508 32.574 31.700 -1.057 0.000 1.461 148 E N -0.083 120.084 120.200 -0.056 0.000 2.349 148 E HA 0.325 4.675 4.350 -0.001 0.000 0.262 148 E C -1.693 174.893 176.600 -0.022 0.000 1.088 148 E CA -1.165 55.223 56.400 -0.020 0.000 0.899 148 E CB 0.141 29.680 29.700 -0.269 0.000 1.044 148 E HN 0.463 nan 8.360 nan 0.000 0.420 149 P HA 0.409 nan 4.420 nan 0.000 0.332 149 P C -1.167 176.112 177.300 -0.035 0.000 1.256 149 P CA -0.547 62.543 63.100 -0.016 0.000 0.819 149 P CB 1.193 32.865 31.700 -0.045 0.000 1.377 150 V N -4.684 115.147 119.914 -0.138 0.000 2.808 150 V HA 0.624 4.744 4.120 -0.001 0.000 0.308 150 V C -0.690 175.322 176.094 -0.136 0.000 1.099 150 V CA -0.462 61.711 62.300 -0.213 0.000 0.920 150 V CB 1.288 32.795 31.823 -0.528 0.000 1.014 150 V HN 0.471 nan 8.190 nan 0.000 0.425 151 T N 3.691 118.176 114.554 -0.116 0.000 2.758 151 T HA 0.671 5.021 4.350 -0.001 0.000 0.285 151 T C -0.260 174.369 174.700 -0.118 0.000 0.981 151 T CA -0.322 61.722 62.100 -0.092 0.000 0.965 151 T CB 1.381 70.204 68.868 -0.075 0.000 0.927 151 T HN 0.722 nan 8.240 nan 0.000 0.448 152 V N 4.188 124.036 119.914 -0.111 0.000 2.483 152 V HA 0.828 4.948 4.120 -0.001 0.000 0.295 152 V C 0.417 176.409 176.094 -0.170 0.000 1.035 152 V CA -0.676 61.519 62.300 -0.175 0.000 0.896 152 V CB 1.828 33.558 31.823 -0.155 0.000 0.986 152 V HN 1.116 nan 8.190 nan 0.000 0.447 153 T N 0.228 114.611 114.554 -0.286 0.000 2.868 153 T HA 0.653 5.003 4.350 -0.001 0.000 0.306 153 T C -1.721 172.753 174.700 -0.376 0.000 1.224 153 T CA -0.738 61.249 62.100 -0.188 0.000 1.012 153 T CB 1.623 70.440 68.868 -0.085 0.000 1.221 153 T HN 0.442 nan 8.240 nan 0.000 0.499 154 W N 1.153 122.447 121.300 -0.010 0.000 2.532 154 W HA 0.585 5.245 4.660 -0.000 0.000 0.321 154 W C -0.085 176.433 176.519 -0.000 0.000 1.037 154 W CA -0.359 56.982 57.345 -0.005 0.000 1.220 154 W CB 0.983 30.436 29.460 -0.013 0.000 1.361 154 W HN 0.849 nan 8.180 nan 0.000 0.468 155 N N 2.118 120.933 118.700 0.192 0.000 2.696 155 N HA -0.237 4.503 4.740 -0.001 0.000 0.256 155 N C 0.289 175.843 175.510 0.074 0.000 1.031 155 N CA 1.504 54.630 53.050 0.126 0.000 0.730 155 N CB -1.696 36.876 38.487 0.143 0.000 0.894 155 N HN 0.563 nan 8.380 nan 0.000 0.544 156 S N -2.736 112.983 115.700 0.032 0.000 3.402 156 S HA -0.207 4.262 4.470 -0.001 0.000 0.329 156 S C 1.492 176.105 174.600 0.020 0.000 1.194 156 S CA 2.047 60.254 58.200 0.011 0.000 0.951 156 S CB -1.399 61.808 63.200 0.013 0.000 0.975 156 S HN 1.674 nan 8.310 nan 0.000 0.574 157 G N -0.555 108.272 108.800 0.045 0.000 2.254 157 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.225 157 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.225 157 G C 1.023 175.958 174.900 0.058 0.000 1.003 157 G CA 0.851 45.981 45.100 0.050 0.000 0.622 157 G HN 1.514 nan 8.290 nan 0.000 0.507 158 S N -0.074 115.660 115.700 0.056 0.000 2.370 158 S HA 0.119 4.589 4.470 -0.001 0.000 0.226 158 S C 1.506 176.138 174.600 0.054 0.000 1.033 158 S CA 1.463 59.691 58.200 0.047 0.000 1.011 158 S CB -0.098 63.128 63.200 0.043 0.000 0.852 158 S HN 1.093 nan 8.310 nan 0.000 0.457 159 L N 3.237 124.512 121.223 0.086 0.000 2.583 159 L HA 0.366 4.705 4.340 -0.001 0.000 0.239 159 L C 1.094 178.015 176.870 0.084 0.000 1.347 159 L CA 0.027 54.913 54.840 0.076 0.000 1.246 159 L CB -0.231 41.890 42.059 0.103 0.000 1.496 159 L HN 0.445 nan 8.230 nan 0.000 0.413 160 S N -2.204 113.527 115.700 0.051 0.000 2.540 160 S HA 0.025 4.495 4.470 -0.001 0.000 0.218 160 S C 1.657 176.246 174.600 -0.019 0.000 0.977 160 S CA 0.086 58.311 58.200 0.042 0.000 0.918 160 S CB -0.244 62.978 63.200 0.036 0.000 0.806 160 S HN 0.663 nan 8.310 nan 0.000 0.496 161 S N 2.680 118.356 115.700 -0.040 0.000 2.532 161 S HA -0.023 4.447 4.470 -0.001 0.000 0.254 161 S C 1.397 175.928 174.600 -0.115 0.000 1.196 161 S CA 1.032 59.191 58.200 -0.069 0.000 1.786 161 S CB -1.576 61.582 63.200 -0.071 0.000 1.079 161 S HN 0.821 nan 8.310 nan 0.000 0.389 162 G N 1.527 110.232 108.800 -0.159 0.000 4.232 162 G HA2 0.556 4.515 3.960 -0.001 0.000 0.304 162 G HA3 0.556 4.515 3.960 -0.001 0.000 0.304 162 G C -0.475 174.238 174.900 -0.312 0.000 1.295 162 G CA -0.533 44.428 45.100 -0.232 0.000 1.398 162 G HN 0.450 nan 8.290 nan 0.000 0.571 163 V N 0.228 119.974 119.914 -0.280 0.000 2.973 163 V HA 0.495 4.615 4.120 -0.001 0.000 0.314 163 V C -0.341 175.586 176.094 -0.278 0.000 1.066 163 V CA -0.696 61.468 62.300 -0.227 0.000 1.021 163 V CB 1.590 33.403 31.823 -0.017 0.000 1.076 163 V HN 0.630 nan 8.190 nan 0.000 0.462 164 H N 0.067 119.105 119.070 -0.054 0.000 3.240 164 H HA 0.366 4.922 4.556 -0.001 0.000 0.326 164 H C -0.849 174.365 175.328 -0.191 0.000 1.015 164 H CA -0.413 55.508 56.048 -0.212 0.000 1.504 164 H CB 1.411 30.973 29.762 -0.334 0.000 1.754 164 H HN 0.653 nan 8.280 nan 0.000 0.505 165 T N 4.634 119.170 114.554 -0.030 0.000 2.743 165 T HA 0.236 4.586 4.350 -0.001 0.000 0.292 165 T C -0.198 174.459 174.700 -0.072 0.000 0.972 165 T CA -0.514 61.623 62.100 0.062 0.000 0.967 165 T CB 0.030 68.951 68.868 0.089 0.000 0.926 165 T HN 0.184 nan 8.240 nan 0.000 0.459 166 F N 3.583 123.595 119.950 0.103 0.000 2.389 166 F HA 0.396 4.923 4.527 -0.001 0.000 0.337 166 F C -1.684 174.156 175.800 0.066 0.000 1.112 166 F CA -2.548 55.492 58.000 0.067 0.000 1.192 166 F CB -0.156 38.876 39.000 0.053 0.000 1.185 166 F HN 0.333 nan 8.300 nan 0.000 0.552 167 P HA 0.099 nan 4.420 nan 0.000 0.266 167 P C -0.853 176.545 177.300 0.164 0.000 1.193 167 P CA -0.074 63.112 63.100 0.144 0.000 0.770 167 P CB 0.442 32.210 31.700 0.114 0.000 0.836 168 A N 2.236 125.134 122.820 0.130 0.000 2.304 168 A HA 0.534 4.854 4.320 -0.001 0.000 0.271 168 A C -0.077 177.602 177.584 0.159 0.000 1.091 168 A CA -0.264 51.862 52.037 0.149 0.000 0.812 168 A CB 0.172 19.242 19.000 0.118 0.000 1.056 168 A HN 0.433 nan 8.150 nan 0.000 0.489 169 V N -0.415 119.596 119.914 0.162 0.000 2.769 169 V HA 0.719 4.839 4.120 -0.001 0.000 0.312 169 V C -0.596 175.574 176.094 0.127 0.000 1.061 169 V CA -0.958 61.425 62.300 0.137 0.000 0.931 169 V CB 1.414 33.279 31.823 0.071 0.000 1.010 169 V HN 0.819 nan 8.190 nan 0.000 0.433 170 L N 3.293 124.559 121.223 0.072 0.000 2.255 170 L HA 0.528 4.868 4.340 -0.001 0.000 0.289 170 L C -0.059 176.747 176.870 -0.107 0.000 1.046 170 L CA 0.357 55.129 54.840 -0.113 0.000 0.816 170 L CB 0.948 42.920 42.059 -0.145 0.000 1.197 170 L HN 0.983 nan 8.230 nan 0.000 0.427 171 Q N 3.665 123.384 119.800 -0.135 0.000 2.363 171 Q HA 0.345 4.684 4.340 -0.001 0.000 0.265 171 Q C -0.479 175.447 176.000 -0.122 0.000 1.032 171 Q CA -0.288 55.457 55.803 -0.096 0.000 0.746 171 Q CB 0.992 29.694 28.738 -0.060 0.000 1.237 171 Q HN 0.792 nan 8.270 nan 0.000 0.475 172 S N 4.392 120.022 115.700 -0.116 0.000 3.783 172 S HA -0.139 4.331 4.470 -0.001 0.000 0.360 172 S C -0.312 174.180 174.600 -0.180 0.000 1.006 172 S CA 0.939 59.066 58.200 -0.121 0.000 1.115 172 S CB -1.132 62.013 63.200 -0.091 0.000 0.893 172 S HN 1.036 nan 8.310 nan 0.000 0.475 173 D N -1.837 118.423 120.400 -0.235 0.000 3.046 173 D HA -0.200 4.439 4.640 -0.001 0.000 0.210 173 D C -0.061 175.969 176.300 -0.451 0.000 1.124 173 D CA 1.614 55.404 54.000 -0.350 0.000 0.986 173 D CB -1.095 39.504 40.800 -0.335 0.000 1.118 173 D HN 0.644 nan 8.370 nan 0.000 0.416 174 L N 0.191 121.194 121.223 -0.366 0.000 2.386 174 L HA 0.440 4.779 4.340 -0.001 0.000 0.271 174 L C -0.057 176.563 176.870 -0.416 0.000 0.993 174 L CA -1.075 53.568 54.840 -0.329 0.000 0.819 174 L CB 1.315 43.272 42.059 -0.169 0.000 1.294 174 L HN -0.226 nan 8.230 nan 0.000 0.414 175 Y N 0.646 120.738 120.300 -0.347 0.000 2.301 175 Y HA 0.456 5.006 4.550 -0.001 0.000 0.328 175 Y C 0.471 175.974 175.900 -0.663 0.000 1.242 175 Y CA -0.281 57.479 58.100 -0.567 0.000 1.323 175 Y CB 1.498 39.442 38.460 -0.861 0.000 1.266 175 Y HN 0.375 nan 8.280 nan 0.000 0.527 176 T N 5.307 119.783 114.554 -0.129 0.000 3.109 176 T HA 0.481 4.830 4.350 -0.001 0.000 0.311 176 T C -1.353 173.423 174.700 0.128 0.000 1.011 176 T CA -0.784 61.326 62.100 0.016 0.000 1.026 176 T CB 0.682 69.564 68.868 0.023 0.000 1.047 176 T HN 0.504 nan 8.240 nan 0.000 0.448 177 L N 0.945 122.306 121.223 0.230 0.000 2.283 177 L HA 1.052 5.392 4.340 -0.001 0.000 0.259 177 L C -0.519 176.466 176.870 0.192 0.000 1.027 177 L CA -0.984 53.986 54.840 0.216 0.000 0.828 177 L CB 1.351 43.562 42.059 0.253 0.000 1.380 177 L HN 0.708 nan 8.230 nan 0.000 0.425 178 S N -0.023 115.806 115.700 0.216 0.000 2.569 178 S HA 0.768 5.238 4.470 -0.001 0.000 0.280 178 S C -0.641 174.199 174.600 0.400 0.000 1.111 178 S CA -0.601 57.730 58.200 0.217 0.000 0.887 178 S CB 1.803 65.055 63.200 0.086 0.000 1.095 178 S HN 0.946 nan 8.310 nan 0.000 0.476 179 S N 1.062 116.998 115.700 0.392 0.000 2.538 179 S HA 0.779 5.249 4.470 -0.001 0.000 0.288 179 S C -0.697 174.255 174.600 0.586 0.000 1.108 179 S CA -0.477 58.033 58.200 0.518 0.000 0.971 179 S CB 1.184 64.649 63.200 0.442 0.000 1.041 179 S HN 1.303 nan 8.310 nan 0.000 0.483 180 S N 2.858 118.840 115.700 0.471 0.000 2.503 180 S HA 0.832 5.302 4.470 -0.001 0.000 0.301 180 S C -0.877 173.626 174.600 -0.162 0.000 1.087 180 S CA -0.713 57.598 58.200 0.185 0.000 1.042 180 S CB 1.582 64.930 63.200 0.246 0.000 1.043 180 S HN 0.867 nan 8.310 nan 0.000 0.489 181 V N 2.138 121.693 119.914 -0.598 0.000 2.709 181 V HA 0.715 4.835 4.120 -0.001 0.000 0.308 181 V C -1.005 174.771 176.094 -0.530 0.000 1.062 181 V CA -0.144 61.658 62.300 -0.830 0.000 0.901 181 V CB 2.234 32.984 31.823 -1.789 0.000 1.003 181 V HN 1.125 nan 8.190 nan 0.000 0.425 182 T N 6.458 120.796 114.554 -0.360 0.000 2.791 182 T HA 0.664 5.014 4.350 -0.001 0.000 0.288 182 T C -0.488 174.091 174.700 -0.201 0.000 0.999 182 T CA -0.281 61.673 62.100 -0.244 0.000 0.952 182 T CB 1.176 69.953 68.868 -0.151 0.000 0.938 182 T HN 1.081 nan 8.240 nan 0.000 0.444 183 V N 1.735 121.543 119.914 -0.178 0.000 3.102 183 V HA 0.813 4.933 4.120 -0.001 0.000 0.312 183 V C -3.145 172.925 176.094 -0.040 0.000 1.135 183 V CA -3.455 58.784 62.300 -0.102 0.000 1.022 183 V CB 1.828 33.596 31.823 -0.091 0.000 1.056 183 V HN 0.425 nan 8.190 nan 0.000 0.436 184 P HA 0.262 nan 4.420 nan 0.000 0.268 184 P C 0.744 178.087 177.300 0.071 0.000 1.205 184 P CA 0.308 63.423 63.100 0.025 0.000 0.771 184 P CB 0.919 32.632 31.700 0.022 0.000 0.858 185 S N 1.518 117.263 115.700 0.076 0.000 2.383 185 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 185 S C 1.850 176.516 174.600 0.109 0.000 1.030 185 S CA 1.868 60.140 58.200 0.121 0.000 1.002 185 S CB -0.918 62.336 63.200 0.090 0.000 0.829 185 S HN 0.683 nan 8.310 nan 0.000 0.467 186 S N 1.535 117.276 115.700 0.068 0.000 2.493 186 S HA -0.103 4.367 4.470 -0.001 0.000 0.243 186 S C 1.441 176.075 174.600 0.056 0.000 0.991 186 S CA 1.311 59.539 58.200 0.047 0.000 0.957 186 S CB -0.826 62.393 63.200 0.031 0.000 0.756 186 S HN 0.665 nan 8.310 nan 0.000 0.521 187 T N -3.965 110.646 114.554 0.095 0.000 3.215 187 T HA 0.447 4.796 4.350 -0.001 0.000 0.271 187 T C -0.673 174.161 174.700 0.222 0.000 1.012 187 T CA -0.794 61.375 62.100 0.114 0.000 0.899 187 T CB -0.730 68.195 68.868 0.096 0.000 1.089 187 T HN 0.589 nan 8.240 nan 0.000 0.552 188 W N 1.203 122.503 121.300 -0.001 0.000 4.150 188 W HA 0.397 5.057 4.660 -0.001 0.000 0.264 188 W C -2.872 173.650 176.519 0.005 0.000 1.296 188 W CA -1.474 55.873 57.345 0.004 0.000 1.270 188 W CB 0.922 30.381 29.460 -0.002 0.000 1.214 188 W HN -0.134 nan 8.180 nan 0.000 0.538 189 P HA -0.108 nan 4.420 nan 0.000 0.231 189 P C 1.511 178.543 177.300 -0.447 0.000 1.158 189 P CA 1.728 64.094 63.100 -1.222 0.000 0.763 189 P CB 0.354 31.474 31.700 -0.967 0.000 0.805 190 S N -0.230 115.336 115.700 -0.223 0.000 2.427 190 S HA -0.241 4.228 4.470 -0.001 0.000 0.261 190 S C 0.886 175.454 174.600 -0.053 0.000 1.091 190 S CA 1.535 59.681 58.200 -0.091 0.000 1.251 190 S CB -0.667 62.522 63.200 -0.018 0.000 1.160 190 S HN 0.414 nan 8.310 nan 0.000 0.436 191 E N 0.097 120.304 120.200 0.012 0.000 2.232 191 E HA 0.417 4.767 4.350 -0.001 0.000 0.264 191 E C -0.563 176.108 176.600 0.118 0.000 0.973 191 E CA -0.556 55.879 56.400 0.057 0.000 0.849 191 E CB 1.166 30.915 29.700 0.082 0.000 1.198 191 E HN 0.288 nan 8.360 nan 0.000 0.407 192 T N -0.526 114.105 114.554 0.128 0.000 2.910 192 T HA 0.374 4.723 4.350 -0.001 0.000 0.293 192 T C -0.090 174.767 174.700 0.262 0.000 1.015 192 T CA -0.764 61.454 62.100 0.197 0.000 1.094 192 T CB 0.878 69.829 68.868 0.138 0.000 0.968 192 T HN 0.097 nan 8.240 nan 0.000 0.521 193 V N 2.574 122.697 119.914 0.347 0.000 2.487 193 V HA 0.583 4.703 4.120 -0.001 0.000 0.298 193 V C -0.153 176.134 176.094 0.323 0.000 1.028 193 V CA -0.626 61.854 62.300 0.300 0.000 0.860 193 V CB 1.918 33.852 31.823 0.185 0.000 0.991 193 V HN 1.146 nan 8.190 nan 0.000 0.427 194 T N 3.369 118.116 114.554 0.323 0.000 2.886 194 T HA 0.417 4.766 4.350 -0.001 0.000 0.292 194 T C -0.383 174.374 174.700 0.096 0.000 1.012 194 T CA -0.488 61.740 62.100 0.214 0.000 0.982 194 T CB 1.387 70.321 68.868 0.110 0.000 1.018 194 T HN 0.939 nan 8.240 nan 0.000 0.451 195 c N 2.382 120.829 118.600 -0.255 0.000 2.341 195 c HA 0.766 5.336 4.570 -0.001 0.000 0.338 195 c C -0.142 173.681 174.090 -0.444 0.000 1.257 195 c CA -1.118 54.700 56.329 -0.853 0.000 1.883 195 c CB -0.755 40.840 42.510 -1.525 0.000 2.334 195 c HN 0.873 nan 8.230 nan 0.000 0.524 196 N N 1.846 120.302 118.700 -0.408 0.000 2.501 196 N HA 0.515 5.255 4.740 -0.001 0.000 0.245 196 N C -0.947 174.419 175.510 -0.239 0.000 0.974 196 N CA -0.349 52.558 53.050 -0.238 0.000 0.941 196 N CB 1.632 40.025 38.487 -0.157 0.000 1.122 196 N HN 0.651 nan 8.380 nan 0.000 0.507 197 V N 1.537 121.329 119.914 -0.204 0.000 2.370 197 V HA 0.731 4.851 4.120 -0.001 0.000 0.279 197 V C 0.016 176.030 176.094 -0.134 0.000 1.029 197 V CA -0.700 61.489 62.300 -0.185 0.000 0.870 197 V CB 0.912 32.620 31.823 -0.190 0.000 0.984 197 V HN 0.729 nan 8.190 nan 0.000 0.451 198 A N 3.910 126.657 122.820 -0.122 0.000 2.342 198 A HA 0.715 5.035 4.320 -0.001 0.000 0.323 198 A C -0.545 177.007 177.584 -0.054 0.000 1.125 198 A CA -0.496 51.492 52.037 -0.081 0.000 0.785 198 A CB 0.820 19.773 19.000 -0.078 0.000 1.221 198 A HN 0.970 nan 8.150 nan 0.000 0.463 199 H N 3.987 122.963 119.070 -0.156 0.000 2.917 199 H HA 0.263 4.819 4.556 -0.001 0.000 0.279 199 H C -2.393 172.871 175.328 -0.106 0.000 1.211 199 H CA -1.756 54.188 56.048 -0.173 0.000 1.534 199 H CB 1.741 31.385 29.762 -0.197 0.000 1.581 199 H HN 0.387 nan 8.280 nan 0.000 0.510 200 P HA -0.234 nan 4.420 nan 0.000 0.215 200 P C 1.513 178.613 177.300 -0.333 0.000 1.163 200 P CA 2.448 65.399 63.100 -0.248 0.000 0.894 200 P CB 0.176 31.767 31.700 -0.181 0.000 0.791 201 A N -0.014 122.486 122.820 -0.534 0.000 1.896 201 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 201 A C 2.216 179.633 177.584 -0.278 0.000 1.206 201 A CA 3.153 54.941 52.037 -0.417 0.000 0.647 201 A CB -1.770 16.944 19.000 -0.476 0.000 0.828 201 A HN 0.396 nan 8.150 nan 0.000 0.455 202 S N -2.197 113.303 115.700 -0.334 0.000 2.605 202 S HA 0.295 4.765 4.470 -0.001 0.000 0.217 202 S C 0.727 175.302 174.600 -0.040 0.000 0.958 202 S CA 0.816 58.989 58.200 -0.046 0.000 0.919 202 S CB -0.149 63.156 63.200 0.174 0.000 0.780 202 S HN 0.831 nan 8.310 nan 0.000 0.507 203 S N 1.313 116.953 115.700 -0.100 0.000 3.402 203 S HA -0.167 4.302 4.470 -0.001 0.000 0.329 203 S C 0.569 175.151 174.600 -0.030 0.000 1.194 203 S CA 1.190 59.353 58.200 -0.062 0.000 0.951 203 S CB -2.386 60.790 63.200 -0.040 0.000 0.975 203 S HN 1.127 nan 8.310 nan 0.000 0.574 204 T N -0.919 113.629 114.554 -0.009 0.000 2.928 204 T HA 0.714 5.063 4.350 -0.001 0.000 0.284 204 T C -0.733 173.959 174.700 -0.013 0.000 1.008 204 T CA -0.686 61.416 62.100 0.004 0.000 1.057 204 T CB 1.909 70.795 68.868 0.031 0.000 1.018 204 T HN 0.196 nan 8.240 nan 0.000 0.493 205 K N 1.892 122.277 120.400 -0.024 0.000 2.615 205 K HA 0.583 4.903 4.320 -0.001 0.000 0.249 205 K C -1.928 174.647 176.600 -0.043 0.000 0.977 205 K CA -0.735 55.527 56.287 -0.041 0.000 0.833 205 K CB 1.497 33.973 32.500 -0.040 0.000 1.208 205 K HN 0.601 nan 8.250 nan 0.000 0.443 206 V N 3.227 123.104 119.914 -0.061 0.000 2.680 206 V HA 0.536 4.656 4.120 -0.001 0.000 0.309 206 V C -0.959 175.092 176.094 -0.073 0.000 1.052 206 V CA -0.839 61.426 62.300 -0.059 0.000 0.908 206 V CB 2.090 33.874 31.823 -0.066 0.000 1.001 206 V HN 0.763 nan 8.190 nan 0.000 0.431 207 D N 2.964 123.334 120.400 -0.049 0.000 2.408 207 D HA 0.442 5.081 4.640 -0.001 0.000 0.243 207 D C -0.486 175.800 176.300 -0.025 0.000 1.075 207 D CA -0.568 53.404 54.000 -0.047 0.000 0.832 207 D CB 2.132 42.918 40.800 -0.024 0.000 1.162 207 D HN 0.354 nan 8.370 nan 0.000 0.515 208 K N 1.670 122.050 120.400 -0.034 0.000 2.293 208 K HA 0.209 4.529 4.320 -0.001 0.000 0.267 208 K C -0.518 176.119 176.600 0.063 0.000 1.010 208 K CA -0.688 55.606 56.287 0.012 0.000 0.875 208 K CB 0.892 33.389 32.500 -0.005 0.000 1.106 208 K HN 0.100 nan 8.250 nan 0.000 0.450 209 K N 5.317 125.771 120.400 0.090 0.000 2.310 209 K HA 0.189 4.508 4.320 -0.001 0.000 0.290 209 K C -0.580 176.130 176.600 0.183 0.000 1.077 209 K CA -0.622 55.744 56.287 0.132 0.000 0.922 209 K CB 0.277 32.842 32.500 0.107 0.000 1.057 209 K HN 0.511 nan 8.250 nan 0.000 0.479 210 I N 5.590 126.312 120.570 0.253 0.000 2.471 210 I HA -0.015 4.155 4.170 -0.001 0.000 0.294 210 I C -0.296 176.070 176.117 0.416 0.000 1.123 210 I CA 0.308 61.795 61.300 0.311 0.000 1.336 210 I CB 0.368 38.549 38.000 0.302 0.000 1.430 210 I HN 0.251 nan 8.210 nan 0.000 0.533 211 V N 8.404 128.506 119.914 0.313 0.000 2.815 211 V HA 0.536 4.656 4.120 -0.001 0.000 0.314 211 V C -1.952 174.312 176.094 0.284 0.000 1.064 211 V CA -1.665 60.793 62.300 0.263 0.000 0.952 211 V CB 1.857 33.764 31.823 0.140 0.000 1.020 211 V HN 0.553 nan 8.190 nan 0.000 0.439 212 P HA 0.146 nan 4.420 nan 0.000 0.268 212 P C -0.219 177.152 177.300 0.118 0.000 1.205 212 P CA -0.231 62.964 63.100 0.158 0.000 0.771 212 P CB 0.728 32.419 31.700 -0.016 0.000 0.858 213 R N 2.176 122.750 120.500 0.123 0.000 2.893 213 R HA 0.094 4.434 4.340 -0.001 0.000 0.279 213 R C 0.161 176.493 176.300 0.052 0.000 1.076 213 R CA 0.490 56.640 56.100 0.083 0.000 1.203 213 R CB 0.197 30.544 30.300 0.078 0.000 1.137 213 R HN 0.681 nan 8.270 nan 0.000 0.541 214 D N 0.000 120.424 120.400 0.039 0.000 6.856 214 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 214 D CA 0.000 54.016 54.000 0.026 0.000 0.868 214 D CB 0.000 40.814 40.800 0.024 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683