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 2tod_1_B DATA FIRST_RESID 37 DATA SEQUENCE GDPFFVADLG DIVRKHETWK KCLPRVTPFY AVACNDDWRV LGTLAALGTG DATA SEQUENCE FDCASNTEIQ RVRGIGVPPE KIIYANPCKQ ISHIRYARDS GVDVMTFDCV DATA SEQUENCE DELEKVAKTH PKAKMVLRIS TXXXXXXXXL SVKFGAKVED CRFILEQAKK DATA SEQUENCE LNIDVTGVSF HVGSGSTDAS TFAQAISDSR FVFDMGTELG FNMHILDIGG DATA SEQUENCE GFPGTRDAPL KFEEIAGVIN NALEKHFPPD LKLTIVAEPG RYYVASAFTL DATA SEQUENCE AVNVIAKKVT XXXXXXXXXX XXXXAQSFMY YVNDGVYGSF NCILYDHAVV DATA SEQUENCE RPLPQREPIP NEKLYPSSVW GPTCDGLDQI VERYYLPEMQ VGEWLLFEDM DATA SEQUENCE GAYTVVGTSS FNGFQSPTIY YVVS 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.990 3.960 0.049 0.000 0.244 37 G C 0.000 175.012 174.900 0.187 0.000 0.946 37 G CA 0.000 45.224 45.100 0.206 0.000 0.502 38 D N 2.791 123.383 120.400 0.320 0.000 2.304 38 D HA 0.427 5.096 4.640 0.049 0.000 0.247 38 D C -1.599 174.991 176.300 0.483 0.000 1.089 38 D CA -0.925 53.258 54.000 0.306 0.000 0.910 38 D CB 2.032 42.989 40.800 0.262 0.000 1.199 38 D HN 0.259 nan 8.370 nan 0.000 0.426 39 P HA 0.148 nan 4.420 nan 0.000 0.269 39 P C -0.815 176.693 177.300 0.347 0.000 1.215 39 P CA -0.175 63.107 63.100 0.304 0.000 0.780 39 P CB 0.349 32.122 31.700 0.121 0.000 0.898 40 F N -0.688 119.336 119.950 0.123 0.000 2.645 40 F HA 0.667 5.223 4.527 0.049 0.000 0.310 40 F C -1.542 174.219 175.800 -0.065 0.000 1.102 40 F CA -1.568 56.484 58.000 0.087 0.000 0.952 40 F CB 0.788 39.935 39.000 0.245 0.000 1.326 40 F HN 0.026 nan 8.300 nan 0.000 0.456 41 F N 1.433 121.523 119.950 0.234 0.000 2.399 41 F HA 0.668 5.229 4.527 0.057 0.000 0.334 41 F C -0.190 175.719 175.800 0.183 0.000 1.097 41 F CA -1.064 57.010 58.000 0.122 0.000 1.076 41 F CB 1.996 41.069 39.000 0.122 0.000 1.162 41 F HN 0.321 nan 8.300 nan 0.000 0.495 42 V N 2.853 122.921 119.914 0.257 0.000 2.357 42 V HA 0.621 4.771 4.120 0.049 0.000 0.284 42 V C -0.197 175.798 176.094 -0.165 0.000 1.018 42 V CA -0.917 61.433 62.300 0.083 0.000 0.841 42 V CB 1.142 33.026 31.823 0.100 0.000 0.991 42 V HN 0.845 nan 8.190 nan 0.000 0.437 43 A N 3.190 125.754 122.820 -0.427 0.000 2.253 43 A HA 0.546 4.896 4.320 0.049 0.000 0.316 43 A C -0.227 177.203 177.584 -0.257 0.000 1.327 43 A CA -0.383 51.214 52.037 -0.734 0.000 0.917 43 A CB 0.350 18.683 19.000 -1.113 0.000 1.162 43 A HN 0.775 nan 8.150 nan 0.000 0.535 44 D N 3.403 123.709 120.400 -0.157 0.000 2.441 44 D HA 0.264 4.934 4.640 0.049 0.000 0.221 44 D C 0.976 177.271 176.300 -0.008 0.000 1.156 44 D CA -0.243 53.733 54.000 -0.039 0.000 0.896 44 D CB 0.250 41.044 40.800 -0.011 0.000 1.028 44 D HN 0.470 nan 8.370 nan 0.000 0.509 45 L N 2.465 123.696 121.223 0.013 0.000 2.265 45 L HA 0.002 4.372 4.340 0.049 0.000 0.215 45 L C 2.296 179.172 176.870 0.011 0.000 1.117 45 L CA 0.954 55.803 54.840 0.015 0.000 0.782 45 L CB -0.190 41.873 42.059 0.006 0.000 0.914 45 L HN 0.438 nan 8.230 nan 0.000 0.441 46 G N -0.359 108.449 108.800 0.013 0.000 2.484 46 G HA2 -0.264 3.726 3.960 0.049 0.000 0.218 46 G HA3 -0.264 3.726 3.960 0.049 0.000 0.218 46 G C 1.166 176.081 174.900 0.024 0.000 1.130 46 G CA 0.700 45.810 45.100 0.017 0.000 0.784 46 G HN 0.346 nan 8.290 nan 0.000 0.543 47 D N 0.503 120.917 120.400 0.023 0.000 2.144 47 D HA -0.047 4.622 4.640 0.049 0.000 0.200 47 D C 2.424 178.741 176.300 0.028 0.000 0.978 47 D CA 0.529 54.541 54.000 0.022 0.000 0.833 47 D CB -0.123 40.691 40.800 0.024 0.000 0.961 47 D HN 0.360 nan 8.370 nan 0.000 0.470 48 I N -0.417 120.177 120.570 0.041 0.000 2.252 48 I HA -0.206 3.994 4.170 0.049 0.000 0.245 48 I C 2.317 178.498 176.117 0.107 0.000 1.102 48 I CA 0.409 61.749 61.300 0.067 0.000 1.385 48 I CB -0.132 37.874 38.000 0.008 0.000 1.064 48 I HN -0.027 nan 8.210 nan 0.000 0.414 49 V N 0.887 120.843 119.914 0.070 0.000 2.287 49 V HA -0.280 3.870 4.120 0.049 0.000 0.248 49 V C 2.573 178.746 176.094 0.132 0.000 1.053 49 V CA 1.885 64.243 62.300 0.098 0.000 1.027 49 V CB -0.764 31.093 31.823 0.057 0.000 0.646 49 V HN 0.374 nan 8.190 nan 0.000 0.447 50 R N -0.254 120.298 120.500 0.087 0.000 2.092 50 R HA -0.100 4.269 4.340 0.049 0.000 0.231 50 R C 2.435 178.785 176.300 0.083 0.000 1.119 50 R CA 0.874 57.019 56.100 0.075 0.000 0.970 50 R CB -0.259 30.064 30.300 0.039 0.000 0.864 50 R HN 0.400 nan 8.270 nan 0.000 0.440 51 K N -0.047 120.386 120.400 0.055 0.000 2.063 51 K HA -0.193 4.157 4.320 0.049 0.000 0.208 51 K C 1.926 178.668 176.600 0.237 0.000 1.048 51 K CA 1.509 57.784 56.287 -0.020 0.000 0.928 51 K CB -0.478 31.851 32.500 -0.286 0.000 0.713 51 K HN 0.287 nan 8.250 nan 0.000 0.442 52 H N 1.503 120.731 119.070 0.264 0.000 2.353 52 H HA -0.049 4.533 4.556 0.042 0.000 0.300 52 H C 1.805 177.283 175.328 0.250 0.000 1.090 52 H CA 1.590 57.840 56.048 0.337 0.000 1.327 52 H CB 0.258 30.164 29.762 0.240 0.000 1.383 52 H HN 0.110 nan 8.280 nan 0.000 0.508 53 E N -0.419 119.838 120.200 0.095 0.000 2.085 53 E HA -0.128 4.251 4.350 0.049 0.000 0.194 53 E C 2.248 178.884 176.600 0.059 0.000 0.994 53 E CA 1.668 58.088 56.400 0.032 0.000 0.801 53 E CB -0.547 29.194 29.700 0.068 0.000 0.743 53 E HN 0.539 nan 8.360 nan 0.000 0.453 54 T N 1.093 115.720 114.554 0.122 0.000 2.821 54 T HA -0.140 4.240 4.350 0.049 0.000 0.267 54 T C 1.356 176.196 174.700 0.233 0.000 1.046 54 T CA 0.904 63.106 62.100 0.170 0.000 1.139 54 T CB -0.237 68.750 68.868 0.198 0.000 0.871 54 T HN 0.372 nan 8.240 nan 0.000 0.454 55 W N 2.704 124.010 121.300 0.009 0.000 2.354 55 W HA -0.126 4.560 4.660 0.043 0.000 0.315 55 W C 1.778 178.249 176.519 -0.080 0.000 1.206 55 W CA 1.236 58.538 57.345 -0.071 0.000 1.290 55 W CB -0.366 28.948 29.460 -0.245 0.000 1.152 55 W HN 0.240 nan 8.180 nan 0.000 0.489 56 K N 0.346 120.827 120.400 0.134 0.000 2.063 56 K HA -0.262 4.087 4.320 0.049 0.000 0.208 56 K C 2.091 178.671 176.600 -0.033 0.000 1.048 56 K CA 2.063 58.368 56.287 0.029 0.000 0.928 56 K CB -0.468 32.003 32.500 -0.049 0.000 0.713 56 K HN 0.060 nan 8.250 nan 0.000 0.442 57 K N 0.884 121.271 120.400 -0.022 0.000 2.026 57 K HA -0.147 4.203 4.320 0.049 0.000 0.208 57 K C 1.814 178.355 176.600 -0.098 0.000 1.048 57 K CA 1.824 58.088 56.287 -0.038 0.000 0.929 57 K CB -0.047 32.452 32.500 -0.002 0.000 0.713 57 K HN 0.164 nan 8.250 nan 0.000 0.439 58 C N 0.143 119.355 119.300 -0.146 0.000 2.563 58 C HA 0.279 4.768 4.460 0.049 0.000 0.268 58 C C 0.860 175.597 174.990 -0.422 0.000 1.365 58 C CA -0.277 58.568 59.018 -0.289 0.000 1.754 58 C CB -0.382 27.104 27.740 -0.423 0.000 1.932 58 C HN 0.413 nan 8.230 nan 0.000 0.536 59 L N 1.099 122.043 121.223 -0.465 0.000 2.574 59 L HA 0.187 4.556 4.340 0.049 0.000 0.258 59 L C -1.625 175.072 176.870 -0.288 0.000 1.520 59 L CA -0.649 53.877 54.840 -0.525 0.000 0.775 59 L CB 1.020 42.462 42.059 -1.029 0.000 1.028 59 L HN 0.015 nan 8.230 nan 0.000 0.516 60 P HA -0.118 nan 4.420 nan 0.000 0.221 60 P C 1.163 178.461 177.300 -0.003 0.000 1.150 60 P CA 1.002 64.073 63.100 -0.048 0.000 0.800 60 P CB 0.220 31.895 31.700 -0.042 0.000 0.787 61 R N -0.324 120.162 120.500 -0.023 0.000 2.276 61 R HA 0.103 4.472 4.340 0.049 0.000 0.203 61 R C 0.295 176.629 176.300 0.057 0.000 1.017 61 R CA 0.313 56.423 56.100 0.017 0.000 1.010 61 R CB -0.016 30.283 30.300 -0.002 0.000 0.900 61 R HN 0.102 nan 8.270 nan 0.000 0.469 62 V N 1.693 121.653 119.914 0.076 0.000 2.328 62 V HA 0.145 4.295 4.120 0.049 0.000 0.278 62 V C 0.090 176.418 176.094 0.390 0.000 1.021 62 V CA -0.559 61.860 62.300 0.198 0.000 0.838 62 V CB 1.567 33.465 31.823 0.125 0.000 0.999 62 V HN 0.015 nan 8.190 nan 0.000 0.447 63 T N 8.737 123.484 114.554 0.321 0.000 2.761 63 T HA 0.285 4.665 4.350 0.049 0.000 0.296 63 T C -2.327 172.546 174.700 0.287 0.000 0.934 63 T CA -0.654 61.620 62.100 0.290 0.000 1.091 63 T CB 1.090 70.119 68.868 0.269 0.000 0.896 63 T HN 0.515 nan 8.240 nan 0.000 0.515 64 P HA 0.380 nan 4.420 nan 0.000 0.293 64 P C -1.122 176.058 177.300 -0.199 0.000 1.300 64 P CA -0.639 62.359 63.100 -0.170 0.000 0.792 64 P CB 0.599 31.847 31.700 -0.753 0.000 0.925 65 F N 3.413 123.272 119.950 -0.152 0.000 2.293 65 F HA 0.219 4.775 4.527 0.048 0.000 0.370 65 F C 0.820 176.530 175.800 -0.150 0.000 1.090 65 F CA -0.825 57.072 58.000 -0.172 0.000 1.133 65 F CB 0.201 39.158 39.000 -0.072 0.000 1.360 65 F HN 0.295 nan 8.300 nan 0.000 0.489 66 Y N 3.158 123.252 120.300 -0.342 0.000 2.717 66 Y HA 0.299 4.864 4.550 0.025 0.000 0.330 66 Y C 0.244 176.130 175.900 -0.024 0.000 1.217 66 Y CA -0.952 57.010 58.100 -0.231 0.000 1.506 66 Y CB 0.465 38.644 38.460 -0.467 0.000 1.268 66 Y HN 0.607 nan 8.280 nan 0.000 0.561 67 A N 7.339 129.763 122.820 -0.659 0.000 2.437 67 A HA 0.338 4.687 4.320 0.049 0.000 0.303 67 A C 1.079 178.154 177.584 -0.848 0.000 1.324 67 A CA 0.096 51.836 52.037 -0.494 0.000 0.983 67 A CB -0.315 18.546 19.000 -0.231 0.000 1.142 67 A HN 1.286 nan 8.150 nan 0.000 0.541 68 V N 2.831 122.485 119.914 -0.433 0.000 2.490 68 V HA -0.162 3.988 4.120 0.049 0.000 0.250 68 V C 2.166 178.119 176.094 -0.235 0.000 1.061 68 V CA 2.684 64.824 62.300 -0.268 0.000 1.064 68 V CB -0.792 31.030 31.823 -0.001 0.000 0.670 68 V HN 0.952 nan 8.190 nan 0.000 0.461 69 A N -0.741 121.966 122.820 -0.188 0.000 2.076 69 A HA -0.272 4.078 4.320 0.049 0.000 0.220 69 A C 2.456 179.918 177.584 -0.204 0.000 1.160 69 A CA 1.988 53.952 52.037 -0.123 0.000 0.653 69 A CB -1.455 17.532 19.000 -0.022 0.000 0.801 69 A HN 0.791 nan 8.150 nan 0.000 0.455 70 C N -0.945 118.131 119.300 -0.374 0.000 2.429 70 C HA 0.046 4.536 4.460 0.049 0.000 0.277 70 C C 1.026 175.692 174.990 -0.540 0.000 1.262 70 C CA 1.311 59.874 59.018 -0.758 0.000 1.733 70 C CB -1.167 26.209 27.740 -0.607 0.000 2.010 70 C HN 0.711 nan 8.230 nan 0.000 0.483 71 N N -0.796 117.747 118.700 -0.262 0.000 2.839 71 N HA 0.145 4.915 4.740 0.049 0.000 0.258 71 N C -1.000 174.467 175.510 -0.071 0.000 1.150 71 N CA 0.071 52.993 53.050 -0.213 0.000 0.957 71 N CB 0.757 39.097 38.487 -0.246 0.000 1.560 71 N HN 0.355 nan 8.380 nan 0.000 0.588 72 D N 1.744 122.060 120.400 -0.140 0.000 2.424 72 D HA -0.004 4.666 4.640 0.049 0.000 0.220 72 D C -0.146 176.018 176.300 -0.227 0.000 1.150 72 D CA -0.205 53.700 54.000 -0.159 0.000 0.831 72 D CB 0.019 40.682 40.800 -0.228 0.000 0.981 72 D HN 0.502 nan 8.370 nan 0.000 0.500 73 D N 0.290 120.620 120.400 -0.118 0.000 2.571 73 D HA -0.194 4.475 4.640 0.049 0.000 0.231 73 D C 0.473 176.764 176.300 -0.015 0.000 1.133 73 D CA -0.081 53.912 54.000 -0.012 0.000 0.862 73 D CB 0.549 41.450 40.800 0.170 0.000 1.179 73 D HN 0.153 nan 8.370 nan 0.000 0.474 74 W N 3.601 124.906 121.300 0.008 0.000 2.374 74 W HA -0.131 4.561 4.660 0.053 0.000 0.288 74 W C 2.127 178.585 176.519 -0.102 0.000 1.218 74 W CA 0.407 57.719 57.345 -0.055 0.000 1.245 74 W CB -0.198 29.224 29.460 -0.063 0.000 1.126 74 W HN 0.529 nan 8.180 nan 0.000 0.545 75 R N 0.133 120.681 120.500 0.080 0.000 2.090 75 R HA -0.116 4.253 4.340 0.049 0.000 0.228 75 R C 2.329 178.603 176.300 -0.045 0.000 1.110 75 R CA 1.492 57.525 56.100 -0.112 0.000 0.973 75 R CB -1.392 28.622 30.300 -0.477 0.000 0.869 75 R HN 0.115 nan 8.270 nan 0.000 0.440 76 V N 0.107 120.042 119.914 0.036 0.000 2.295 76 V HA -0.172 3.978 4.120 0.049 0.000 0.246 76 V C 1.718 177.765 176.094 -0.078 0.000 1.049 76 V CA 1.748 64.043 62.300 -0.009 0.000 1.024 76 V CB -0.368 31.472 31.823 0.028 0.000 0.648 76 V HN 0.281 nan 8.190 nan 0.000 0.447 77 L N 0.941 122.143 121.223 -0.035 0.000 2.083 77 L HA 0.024 4.394 4.340 0.049 0.000 0.209 77 L C 2.828 179.693 176.870 -0.009 0.000 1.083 77 L CA 1.629 56.460 54.840 -0.016 0.000 0.752 77 L CB -1.276 40.715 42.059 -0.112 0.000 0.899 77 L HN 0.527 nan 8.230 nan 0.000 0.433 78 G N -0.871 107.925 108.800 -0.008 0.000 2.403 78 G HA2 -0.180 3.809 3.960 0.049 0.000 0.216 78 G HA3 -0.180 3.809 3.960 0.049 0.000 0.216 78 G C 1.584 176.452 174.900 -0.053 0.000 1.154 78 G CA 1.034 46.120 45.100 -0.023 0.000 0.784 78 G HN 0.259 nan 8.290 nan 0.000 0.538 79 T N 1.398 115.905 114.554 -0.079 0.000 2.746 79 T HA -0.040 4.340 4.350 0.049 0.000 0.267 79 T C 2.400 177.008 174.700 -0.154 0.000 1.039 79 T CA 0.835 62.871 62.100 -0.106 0.000 1.142 79 T CB -0.171 68.633 68.868 -0.105 0.000 0.866 79 T HN 0.133 nan 8.240 nan 0.000 0.444 80 L N 0.598 121.709 121.223 -0.186 0.000 2.093 80 L HA 0.001 4.371 4.340 0.049 0.000 0.208 80 L C 2.951 179.709 176.870 -0.186 0.000 1.085 80 L CA 1.056 55.697 54.840 -0.331 0.000 0.755 80 L CB -0.525 41.235 42.059 -0.497 0.000 0.904 80 L HN 0.231 nan 8.230 nan 0.000 0.435 81 A N -0.267 122.605 122.820 0.086 0.000 1.969 81 A HA -0.097 4.252 4.320 0.049 0.000 0.218 81 A C 2.475 180.044 177.584 -0.026 0.000 1.169 81 A CA 1.484 53.597 52.037 0.127 0.000 0.635 81 A CB -0.553 18.519 19.000 0.121 0.000 0.810 81 A HN 0.393 nan 8.150 nan 0.000 0.445 82 A N -0.079 122.703 122.820 -0.063 0.000 1.930 82 A HA 0.037 4.386 4.320 0.049 0.000 0.217 82 A C 1.978 179.503 177.584 -0.097 0.000 1.175 82 A CA 1.256 53.252 52.037 -0.068 0.000 0.627 82 A CB -0.562 18.400 19.000 -0.063 0.000 0.815 82 A HN 0.460 nan 8.150 nan 0.000 0.443 83 L N -0.975 120.144 121.223 -0.173 0.000 2.450 83 L HA 0.034 4.404 4.340 0.049 0.000 0.224 83 L C 1.673 178.383 176.870 -0.266 0.000 1.149 83 L CA 0.679 55.365 54.840 -0.256 0.000 0.816 83 L CB -0.489 41.279 42.059 -0.486 0.000 0.932 83 L HN 0.617 nan 8.230 nan 0.000 0.449 84 G N -0.418 108.253 108.800 -0.216 0.000 2.132 84 G HA2 -0.236 3.754 3.960 0.049 0.000 0.228 84 G HA3 -0.236 3.754 3.960 0.049 0.000 0.228 84 G C 0.308 175.048 174.900 -0.266 0.000 1.000 84 G CA 0.183 45.184 45.100 -0.165 0.000 0.693 84 G HN 0.226 nan 8.290 nan 0.000 0.515 85 T N 0.337 114.623 114.554 -0.448 0.000 2.868 85 T HA 0.555 4.934 4.350 0.049 0.000 0.292 85 T C 1.312 175.546 174.700 -0.777 0.000 1.028 85 T CA 0.714 62.434 62.100 -0.634 0.000 1.059 85 T CB 1.040 69.407 68.868 -0.835 0.000 0.991 85 T HN 0.998 nan 8.240 nan 0.000 0.531 86 G N 0.614 108.765 108.800 -1.082 0.000 2.557 86 G HA2 0.576 4.566 3.960 0.049 0.000 0.292 86 G HA3 0.576 4.566 3.960 0.049 0.000 0.292 86 G C -1.266 172.920 174.900 -1.189 0.000 1.237 86 G CA -0.488 43.802 45.100 -1.350 0.000 0.978 86 G HN 0.545 nan 8.290 nan 0.000 0.498 87 F N -0.711 119.179 119.950 -0.100 0.000 2.529 87 F HA 0.320 4.873 4.527 0.044 0.000 0.320 87 F C -0.377 175.565 175.800 0.236 0.000 1.118 87 F CA -0.917 57.132 58.000 0.082 0.000 0.915 87 F CB 2.472 41.496 39.000 0.040 0.000 1.161 87 F HN 0.364 nan 8.300 nan 0.000 0.445 88 D N 2.771 123.316 120.400 0.241 0.000 2.317 88 D HA 0.392 5.061 4.640 0.049 0.000 0.234 88 D C -1.140 175.226 176.300 0.110 0.000 1.112 88 D CA -0.005 54.097 54.000 0.169 0.000 0.840 88 D CB 0.752 41.607 40.800 0.092 0.000 1.078 88 D HN 0.445 nan 8.370 nan 0.000 0.486 89 C N 3.287 122.662 119.300 0.124 0.000 2.411 89 C HA 0.814 5.303 4.460 0.049 0.000 0.330 89 C C 1.218 176.273 174.990 0.108 0.000 1.224 89 C CA -0.477 58.579 59.018 0.063 0.000 1.770 89 C CB 0.872 28.611 27.740 -0.002 0.000 2.297 89 C HN 0.817 nan 8.230 nan 0.000 0.507 90 A N 1.689 124.560 122.820 0.084 0.000 2.469 90 A HA 0.533 4.883 4.320 0.049 0.000 0.245 90 A C 0.583 178.326 177.584 0.265 0.000 1.221 90 A CA 0.340 52.491 52.037 0.190 0.000 0.946 90 A CB -0.013 19.037 19.000 0.083 0.000 1.049 90 A HN 1.049 nan 8.150 nan 0.000 0.529 91 S N -1.112 114.646 115.700 0.097 0.000 2.656 91 S HA 0.319 4.818 4.470 0.049 0.000 0.273 91 S C 0.550 175.083 174.600 -0.112 0.000 1.168 91 S CA -0.092 58.194 58.200 0.142 0.000 0.817 91 S CB 0.615 63.892 63.200 0.129 0.000 1.146 91 S HN 0.229 nan 8.310 nan 0.000 0.475 92 N N 1.292 119.874 118.700 -0.197 0.000 2.084 92 N HA -0.132 4.637 4.740 0.049 0.000 0.190 92 N C 1.333 176.604 175.510 -0.399 0.000 1.030 92 N CA 2.425 55.212 53.050 -0.438 0.000 0.849 92 N CB -1.912 36.057 38.487 -0.863 0.000 1.012 92 N HN 0.667 nan 8.380 nan 0.000 0.423 93 T N 1.348 115.702 114.554 -0.333 0.000 2.653 93 T HA -0.191 4.189 4.350 0.049 0.000 0.268 93 T C 1.600 176.209 174.700 -0.153 0.000 1.035 93 T CA 2.009 63.980 62.100 -0.216 0.000 1.154 93 T CB -0.351 68.424 68.868 -0.156 0.000 0.862 93 T HN 0.471 nan 8.240 nan 0.000 0.441 94 E N 0.292 120.414 120.200 -0.130 0.000 2.106 94 E HA -0.038 4.342 4.350 0.049 0.000 0.192 94 E C 2.223 178.765 176.600 -0.098 0.000 0.984 94 E CA 0.797 57.126 56.400 -0.117 0.000 0.806 94 E CB -0.294 29.355 29.700 -0.086 0.000 0.750 94 E HN 0.489 nan 8.360 nan 0.000 0.458 95 I N 1.302 121.819 120.570 -0.088 0.000 2.226 95 I HA -0.320 3.880 4.170 0.049 0.000 0.245 95 I C 2.588 178.723 176.117 0.030 0.000 1.100 95 I CA 1.234 62.515 61.300 -0.032 0.000 1.374 95 I CB -0.220 37.769 38.000 -0.017 0.000 1.057 95 I HN 0.128 nan 8.210 nan 0.000 0.413 96 Q N 0.219 120.062 119.800 0.073 0.000 2.030 96 Q HA -0.296 4.074 4.340 0.049 0.000 0.204 96 Q C 2.384 178.409 176.000 0.041 0.000 0.986 96 Q CA 1.904 57.762 55.803 0.090 0.000 0.843 96 Q CB -0.345 28.409 28.738 0.027 0.000 0.904 96 Q HN 0.409 nan 8.270 nan 0.000 0.420 97 R N 0.571 121.060 120.500 -0.018 0.000 2.103 97 R HA -0.174 4.195 4.340 0.049 0.000 0.242 97 R C 2.339 178.611 176.300 -0.045 0.000 1.142 97 R CA 1.816 57.897 56.100 -0.031 0.000 0.960 97 R CB -0.285 29.872 30.300 -0.239 0.000 0.858 97 R HN 0.329 nan 8.270 nan 0.000 0.439 98 V N -1.385 118.450 119.914 -0.131 0.000 2.488 98 V HA -0.053 4.097 4.120 0.049 0.000 0.246 98 V C 2.101 178.104 176.094 -0.152 0.000 1.046 98 V CA 1.170 63.321 62.300 -0.249 0.000 1.053 98 V CB -0.561 30.989 31.823 -0.456 0.000 0.679 98 V HN 0.265 nan 8.190 nan 0.000 0.458 99 R N 1.189 121.647 120.500 -0.069 0.000 2.096 99 R HA -0.126 4.244 4.340 0.049 0.000 0.240 99 R C 2.562 178.857 176.300 -0.010 0.000 1.139 99 R CA 1.913 57.993 56.100 -0.032 0.000 0.952 99 R CB -1.402 28.892 30.300 -0.010 0.000 0.854 99 R HN 0.647 nan 8.270 nan 0.000 0.436 100 G N 2.146 110.966 108.800 0.032 0.000 2.606 100 G HA2 -0.281 3.709 3.960 0.049 0.000 0.223 100 G HA3 -0.281 3.709 3.960 0.049 0.000 0.223 100 G C 1.401 176.318 174.900 0.029 0.000 1.106 100 G CA 1.499 46.634 45.100 0.060 0.000 0.745 100 G HN 0.568 nan 8.290 nan 0.000 0.597 101 I N -3.435 117.154 120.570 0.032 0.000 3.793 101 I HA 0.554 4.754 4.170 0.049 0.000 0.315 101 I C 1.468 177.555 176.117 -0.049 0.000 1.275 101 I CA 0.559 61.854 61.300 -0.008 0.000 1.214 101 I CB 0.302 38.316 38.000 0.023 0.000 1.018 101 I HN 0.219 nan 8.210 nan 0.000 0.439 102 G N 1.046 109.819 108.800 -0.046 0.000 2.184 102 G HA2 -0.183 3.807 3.960 0.049 0.000 0.206 102 G HA3 -0.183 3.807 3.960 0.049 0.000 0.206 102 G C 0.060 174.936 174.900 -0.039 0.000 0.995 102 G CA -0.060 45.014 45.100 -0.042 0.000 0.651 102 G HN 0.229 nan 8.290 nan 0.000 0.511 103 V N 3.695 123.571 119.914 -0.062 0.000 2.530 103 V HA 0.447 4.597 4.120 0.049 0.000 0.282 103 V C -0.915 175.176 176.094 -0.004 0.000 1.048 103 V CA -1.087 61.190 62.300 -0.038 0.000 0.997 103 V CB 1.332 33.089 31.823 -0.109 0.000 0.987 103 V HN 0.279 nan 8.190 nan 0.000 0.477 104 P HA 0.199 nan 4.420 nan 0.000 0.272 104 P C -2.293 175.040 177.300 0.055 0.000 1.230 104 P CA -1.578 61.540 63.100 0.031 0.000 0.788 104 P CB 0.365 32.087 31.700 0.037 0.000 0.949 105 P HA -0.062 nan 4.420 nan 0.000 0.229 105 P C 0.768 178.132 177.300 0.107 0.000 1.160 105 P CA 1.173 64.312 63.100 0.065 0.000 0.777 105 P CB 0.125 31.847 31.700 0.036 0.000 0.814 106 E N 0.317 120.583 120.200 0.108 0.000 2.347 106 E HA -0.062 4.318 4.350 0.049 0.000 0.196 106 E C 1.354 178.082 176.600 0.213 0.000 1.008 106 E CA 0.773 57.258 56.400 0.141 0.000 0.852 106 E CB -0.522 29.248 29.700 0.116 0.000 0.783 106 E HN 0.299 nan 8.360 nan 0.000 0.505 107 K N 0.546 121.066 120.400 0.199 0.000 2.469 107 K HA 0.207 4.557 4.320 0.049 0.000 0.201 107 K C -0.240 176.579 176.600 0.365 0.000 1.028 107 K CA 0.080 56.501 56.287 0.225 0.000 1.170 107 K CB 0.254 32.806 32.500 0.086 0.000 0.874 107 K HN 0.150 nan 8.250 nan 0.000 0.507 108 I N 1.631 122.420 120.570 0.366 0.000 2.406 108 I HA 0.322 4.522 4.170 0.049 0.000 0.290 108 I C -0.309 175.976 176.117 0.279 0.000 0.999 108 I CA -0.898 60.608 61.300 0.344 0.000 1.124 108 I CB 1.631 39.751 38.000 0.200 0.000 1.289 108 I HN -0.130 nan 8.210 nan 0.000 0.441 109 I N 5.953 126.668 120.570 0.241 0.000 2.377 109 I HA 0.182 4.382 4.170 0.049 0.000 0.293 109 I C -0.740 175.479 176.117 0.170 0.000 0.987 109 I CA -0.757 60.590 61.300 0.079 0.000 1.185 109 I CB 1.537 39.441 38.000 -0.159 0.000 1.341 109 I HN 0.454 nan 8.210 nan 0.000 0.455 110 Y N 6.667 126.974 120.300 0.011 0.000 2.691 110 Y HA 0.496 5.075 4.550 0.048 0.000 0.338 110 Y C 0.345 176.229 175.900 -0.027 0.000 1.148 110 Y CA -1.827 56.285 58.100 0.020 0.000 1.430 110 Y CB 0.525 39.014 38.460 0.048 0.000 1.303 110 Y HN 0.579 nan 8.280 nan 0.000 0.499 111 A N 5.257 128.164 122.820 0.145 0.000 3.258 111 A HA 0.195 4.545 4.320 0.049 0.000 0.275 111 A C 0.130 177.630 177.584 -0.140 0.000 1.452 111 A CA -0.508 51.499 52.037 -0.050 0.000 1.120 111 A CB -0.876 18.083 19.000 -0.068 0.000 1.107 111 A HN 0.790 nan 8.150 nan 0.000 0.651 112 N N 0.745 119.325 118.700 -0.199 0.000 2.442 112 N HA 0.376 5.146 4.740 0.049 0.000 0.274 112 N C -2.285 173.028 175.510 -0.328 0.000 1.002 112 N CA -1.977 50.909 53.050 -0.274 0.000 0.910 112 N CB 2.030 40.453 38.487 -0.105 0.000 1.244 112 N HN -0.072 nan 8.380 nan 0.000 0.492 113 P HA 0.023 nan 4.420 nan 0.000 0.220 113 P C -0.370 176.905 177.300 -0.041 0.000 1.148 113 P CA 0.679 63.660 63.100 -0.199 0.000 0.803 113 P CB 0.258 31.831 31.700 -0.211 0.000 0.782 114 C N 0.894 120.196 119.300 0.003 0.000 2.816 114 C HA 0.357 4.847 4.460 0.049 0.000 0.255 114 C C 0.211 175.199 174.990 -0.004 0.000 1.141 114 C CA -0.820 58.238 59.018 0.067 0.000 1.554 114 C CB -0.788 27.071 27.740 0.200 0.000 1.778 114 C HN 0.100 nan 8.230 nan 0.000 0.429 115 K N 1.374 121.736 120.400 -0.063 0.000 2.159 115 K HA 0.375 4.724 4.320 0.049 0.000 0.266 115 K C -0.006 176.555 176.600 -0.065 0.000 0.975 115 K CA -0.299 55.938 56.287 -0.083 0.000 0.865 115 K CB 1.403 33.804 32.500 -0.165 0.000 1.087 115 K HN 0.618 nan 8.250 nan 0.000 0.446 116 Q N 2.704 122.413 119.800 -0.150 0.000 2.286 116 Q HA -0.054 4.315 4.340 0.049 0.000 0.290 116 Q C 1.014 177.014 176.000 0.001 0.000 1.049 116 Q CA 0.002 55.724 55.803 -0.137 0.000 0.923 116 Q CB 0.530 29.061 28.738 -0.345 0.000 1.183 116 Q HN 0.737 nan 8.270 nan 0.000 0.383 117 I N 1.882 122.474 120.570 0.036 0.000 2.335 117 I HA -0.244 3.956 4.170 0.049 0.000 0.251 117 I C 1.755 177.954 176.117 0.138 0.000 1.129 117 I CA 2.142 63.489 61.300 0.077 0.000 1.402 117 I CB -0.308 37.726 38.000 0.056 0.000 1.069 117 I HN 0.678 nan 8.210 nan 0.000 0.424 118 S N -0.195 115.605 115.700 0.166 0.000 2.423 118 S HA -0.186 4.314 4.470 0.049 0.000 0.231 118 S C 1.850 176.646 174.600 0.327 0.000 1.014 118 S CA 1.092 59.422 58.200 0.216 0.000 0.965 118 S CB -0.967 62.348 63.200 0.191 0.000 0.785 118 S HN 0.641 nan 8.310 nan 0.000 0.495 119 H N 1.676 120.835 119.070 0.149 0.000 2.395 119 H HA 0.268 4.853 4.556 0.048 0.000 0.299 119 H C 1.954 177.490 175.328 0.347 0.000 1.070 119 H CA 1.121 57.302 56.048 0.222 0.000 1.356 119 H CB -0.538 29.375 29.762 0.250 0.000 1.401 119 H HN 0.401 nan 8.280 nan 0.000 0.524 120 I N 0.180 121.017 120.570 0.444 0.000 2.208 120 I HA -0.284 3.915 4.170 0.049 0.000 0.245 120 I C 2.663 178.943 176.117 0.271 0.000 1.097 120 I CA 1.276 62.806 61.300 0.383 0.000 1.363 120 I CB -0.256 37.882 38.000 0.230 0.000 1.051 120 I HN 0.158 nan 8.210 nan 0.000 0.413 121 R N 0.338 120.957 120.500 0.198 0.000 2.083 121 R HA -0.261 4.109 4.340 0.049 0.000 0.237 121 R C 2.564 178.919 176.300 0.092 0.000 1.137 121 R CA 1.874 58.037 56.100 0.105 0.000 0.951 121 R CB -0.535 29.823 30.300 0.096 0.000 0.851 121 R HN 0.314 nan 8.270 nan 0.000 0.434 122 Y N 0.670 120.995 120.300 0.041 0.000 2.165 122 Y HA -0.249 4.330 4.550 0.048 0.000 0.286 122 Y C 2.094 177.990 175.900 -0.006 0.000 1.155 122 Y CA 1.723 59.820 58.100 -0.006 0.000 1.164 122 Y CB -0.418 38.012 38.460 -0.049 0.000 0.978 122 Y HN 0.229 nan 8.280 nan 0.000 0.513 123 A N 0.687 123.569 122.820 0.102 0.000 1.883 123 A HA -0.244 4.106 4.320 0.049 0.000 0.217 123 A C 2.409 179.987 177.584 -0.012 0.000 1.186 123 A CA 1.913 53.985 52.037 0.059 0.000 0.624 123 A CB -0.895 18.295 19.000 0.316 0.000 0.822 123 A HN 0.545 nan 8.150 nan 0.000 0.444 124 R N -0.500 119.954 120.500 -0.076 0.000 2.096 124 R HA -0.165 4.204 4.340 0.049 0.000 0.235 124 R C 0.763 176.925 176.300 -0.230 0.000 1.127 124 R CA 1.873 57.757 56.100 -0.361 0.000 0.968 124 R CB -0.309 29.536 30.300 -0.758 0.000 0.861 124 R HN 0.440 nan 8.270 nan 0.000 0.440 125 D N -0.507 119.759 120.400 -0.223 0.000 2.333 125 D HA 0.011 4.680 4.640 0.049 0.000 0.208 125 D C 1.056 177.205 176.300 -0.253 0.000 0.984 125 D CA 0.687 54.562 54.000 -0.209 0.000 0.873 125 D CB 0.399 41.087 40.800 -0.185 0.000 0.935 125 D HN 0.155 nan 8.370 nan 0.000 0.521 126 S N -0.676 114.825 115.700 -0.333 0.000 2.575 126 S HA 0.308 4.808 4.470 0.049 0.000 0.215 126 S C 1.678 176.201 174.600 -0.130 0.000 0.966 126 S CA 0.379 58.413 58.200 -0.278 0.000 0.911 126 S CB 0.840 63.811 63.200 -0.381 0.000 0.780 126 S HN 0.384 nan 8.310 nan 0.000 0.514 127 G N 1.101 109.850 108.800 -0.084 0.000 2.176 127 G HA2 -0.256 3.734 3.960 0.049 0.000 0.253 127 G HA3 -0.256 3.734 3.960 0.049 0.000 0.253 127 G C 0.115 175.045 174.900 0.050 0.000 0.979 127 G CA -0.041 45.053 45.100 -0.011 0.000 0.641 127 G HN 0.436 nan 8.290 nan 0.000 0.530 128 V N 1.737 121.689 119.914 0.063 0.000 2.439 128 V HA 0.332 4.482 4.120 0.049 0.000 0.271 128 V C 0.736 176.964 176.094 0.222 0.000 1.040 128 V CA 0.551 62.926 62.300 0.126 0.000 1.002 128 V CB 1.399 33.283 31.823 0.102 0.000 1.000 128 V HN 0.260 nan 8.190 nan 0.000 0.477 129 D N 2.785 123.278 120.400 0.154 0.000 2.423 129 D HA 0.105 4.775 4.640 0.049 0.000 0.208 129 D C 0.359 176.644 176.300 -0.025 0.000 1.068 129 D CA 0.478 54.522 54.000 0.072 0.000 0.860 129 D CB 1.058 41.907 40.800 0.081 0.000 0.992 129 D HN 0.373 nan 8.370 nan 0.000 0.504 130 V N 2.450 122.381 119.914 0.030 0.000 2.364 130 V HA 0.389 4.539 4.120 0.049 0.000 0.272 130 V C 0.184 176.281 176.094 0.004 0.000 1.036 130 V CA -0.045 62.247 62.300 -0.013 0.000 0.880 130 V CB 1.164 32.970 31.823 -0.028 0.000 0.991 130 V HN -0.056 nan 8.190 nan 0.000 0.460 131 M N 3.484 123.058 119.600 -0.043 0.000 2.691 131 M HA 0.592 5.102 4.480 0.049 0.000 0.293 131 M C -0.118 176.155 176.300 -0.046 0.000 1.259 131 M CA -0.621 54.648 55.300 -0.051 0.000 0.827 131 M CB 2.817 35.349 32.600 -0.113 0.000 1.753 131 M HN 0.622 nan 8.290 nan 0.000 0.465 132 T N -0.893 113.617 114.554 -0.075 0.000 2.952 132 T HA 0.896 5.275 4.350 0.049 0.000 0.286 132 T C -0.747 174.002 174.700 0.081 0.000 1.024 132 T CA -0.605 61.475 62.100 -0.034 0.000 1.029 132 T CB 1.367 70.149 68.868 -0.144 0.000 1.094 132 T HN 0.657 nan 8.240 nan 0.000 0.515 133 F N -0.833 119.033 119.950 -0.140 0.000 2.711 133 F HA 0.700 5.257 4.527 0.050 0.000 0.313 133 F C -1.061 174.701 175.800 -0.063 0.000 1.141 133 F CA -1.072 56.864 58.000 -0.108 0.000 0.941 133 F CB 1.441 40.382 39.000 -0.099 0.000 1.349 133 F HN 0.612 nan 8.300 nan 0.000 0.464 134 D N -0.524 119.846 120.400 -0.049 0.000 2.640 134 D HA 0.254 4.924 4.640 0.049 0.000 0.282 134 D C -0.487 175.833 176.300 0.033 0.000 1.558 134 D CA 0.039 53.934 54.000 -0.174 0.000 0.820 134 D CB 0.018 40.781 40.800 -0.062 0.000 1.243 134 D HN 1.025 nan 8.370 nan 0.000 0.456 135 C N -2.458 116.965 119.300 0.205 0.000 3.332 135 C HA 0.716 5.205 4.460 0.049 0.000 0.329 135 C C 1.470 176.595 174.990 0.225 0.000 1.434 135 C CA -0.290 58.845 59.018 0.194 0.000 1.314 135 C CB 1.222 29.040 27.740 0.131 0.000 1.664 135 C HN -0.054 nan 8.230 nan 0.000 0.457 136 V N 1.042 121.048 119.914 0.153 0.000 2.719 136 V HA -0.009 4.141 4.120 0.049 0.000 0.252 136 V C 1.790 177.911 176.094 0.045 0.000 1.065 136 V CA 2.749 65.094 62.300 0.074 0.000 1.086 136 V CB -0.795 31.050 31.823 0.036 0.000 0.700 136 V HN 0.974 nan 8.190 nan 0.000 0.467 137 D N 0.178 120.618 120.400 0.067 0.000 2.123 137 D HA -0.251 4.418 4.640 0.049 0.000 0.196 137 D C 2.015 178.329 176.300 0.024 0.000 0.992 137 D CA 1.514 55.540 54.000 0.043 0.000 0.833 137 D CB -0.151 40.679 40.800 0.050 0.000 0.954 137 D HN 0.551 nan 8.370 nan 0.000 0.455 138 E N 0.623 120.847 120.200 0.040 0.000 2.077 138 E HA -0.123 4.256 4.350 0.049 0.000 0.193 138 E C 1.909 178.475 176.600 -0.057 0.000 0.989 138 E CA 0.743 57.152 56.400 0.016 0.000 0.800 138 E CB -0.225 29.519 29.700 0.073 0.000 0.746 138 E HN 0.295 nan 8.360 nan 0.000 0.452 139 L N 0.434 121.587 121.223 -0.116 0.000 2.079 139 L HA -0.195 4.174 4.340 0.049 0.000 0.210 139 L C 2.399 179.196 176.870 -0.122 0.000 1.081 139 L CA 1.497 56.207 54.840 -0.218 0.000 0.752 139 L CB -0.515 41.364 42.059 -0.301 0.000 0.896 139 L HN 0.235 nan 8.230 nan 0.000 0.433 140 E N 0.322 120.482 120.200 -0.067 0.000 2.049 140 E HA -0.266 4.113 4.350 0.049 0.000 0.198 140 E C 2.218 178.802 176.600 -0.027 0.000 1.007 140 E CA 1.395 57.773 56.400 -0.037 0.000 0.809 140 E CB -0.064 29.628 29.700 -0.014 0.000 0.749 140 E HN 0.434 nan 8.360 nan 0.000 0.450 141 K N 0.407 120.795 120.400 -0.020 0.000 2.063 141 K HA -0.137 4.212 4.320 0.049 0.000 0.208 141 K C 2.230 178.828 176.600 -0.004 0.000 1.048 141 K CA 1.217 57.501 56.287 -0.005 0.000 0.928 141 K CB -0.133 32.367 32.500 0.001 0.000 0.713 141 K HN -0.005 nan 8.250 nan 0.000 0.442 142 V N 1.308 121.203 119.914 -0.032 0.000 2.358 142 V HA -0.249 3.901 4.120 0.049 0.000 0.246 142 V C 2.352 178.439 176.094 -0.011 0.000 1.047 142 V CA 1.963 64.246 62.300 -0.028 0.000 1.035 142 V CB -0.681 31.074 31.823 -0.113 0.000 0.658 142 V HN 0.362 nan 8.190 nan 0.000 0.452 143 A N -0.121 122.676 122.820 -0.039 0.000 1.948 143 A HA -0.266 4.084 4.320 0.049 0.000 0.220 143 A C 2.161 179.748 177.584 0.004 0.000 1.177 143 A CA 2.155 54.180 52.037 -0.021 0.000 0.636 143 A CB -0.442 18.536 19.000 -0.035 0.000 0.815 143 A HN 0.460 nan 8.150 nan 0.000 0.449 144 K N -0.836 119.569 120.400 0.008 0.000 2.228 144 K HA 0.055 4.405 4.320 0.049 0.000 0.202 144 K C 1.565 178.181 176.600 0.028 0.000 1.051 144 K CA 1.700 57.997 56.287 0.016 0.000 0.960 144 K CB -0.318 32.191 32.500 0.014 0.000 0.743 144 K HN 0.526 nan 8.250 nan 0.000 0.458 145 T N -2.153 112.428 114.554 0.045 0.000 2.987 145 T HA 0.097 4.476 4.350 0.049 0.000 0.248 145 T C -0.095 174.658 174.700 0.088 0.000 0.997 145 T CA 0.001 62.135 62.100 0.057 0.000 1.013 145 T CB 0.201 69.112 68.868 0.072 0.000 1.077 145 T HN 0.251 nan 8.240 nan 0.000 0.483 146 H N 1.545 120.618 119.070 0.005 0.000 2.600 146 H HA 0.228 4.814 4.556 0.049 0.000 0.224 146 H C -2.106 173.217 175.328 -0.008 0.000 1.413 146 H CA -1.783 54.269 56.048 0.007 0.000 1.401 146 H CB 1.448 31.222 29.762 0.019 0.000 1.772 146 H HN -0.028 nan 8.280 nan 0.000 0.528 147 P HA -0.169 nan 4.420 nan 0.000 0.218 147 P C 0.900 178.233 177.300 0.055 0.000 1.149 147 P CA 0.926 64.067 63.100 0.067 0.000 0.817 147 P CB 0.425 32.153 31.700 0.047 0.000 0.785 148 K N -0.329 120.137 120.400 0.111 0.000 2.437 148 K HA 0.292 4.641 4.320 0.049 0.000 0.198 148 K C 0.838 177.440 176.600 0.002 0.000 1.024 148 K CA -0.502 55.827 56.287 0.070 0.000 1.148 148 K CB -0.354 32.207 32.500 0.101 0.000 0.860 148 K HN 0.065 nan 8.250 nan 0.000 0.515 149 A N 1.388 124.118 122.820 -0.149 0.000 2.498 149 A HA 0.082 4.431 4.320 0.049 0.000 0.239 149 A C -0.184 177.291 177.584 -0.181 0.000 1.068 149 A CA 0.063 51.863 52.037 -0.396 0.000 0.766 149 A CB 0.096 18.711 19.000 -0.641 0.000 1.003 149 A HN 0.080 nan 8.150 nan 0.000 0.497 150 K N 2.114 122.437 120.400 -0.129 0.000 2.273 150 K HA 0.342 4.692 4.320 0.049 0.000 0.287 150 K C -0.460 176.092 176.600 -0.081 0.000 1.089 150 K CA 0.314 56.562 56.287 -0.065 0.000 0.909 150 K CB 0.590 33.081 32.500 -0.015 0.000 1.123 150 K HN 0.590 nan 8.250 nan 0.000 0.473 151 M N 2.730 122.285 119.600 -0.076 0.000 2.364 151 M HA 0.372 4.881 4.480 0.049 0.000 0.334 151 M C -0.683 175.674 176.300 0.094 0.000 1.107 151 M CA -1.033 54.257 55.300 -0.016 0.000 0.988 151 M CB 1.743 34.245 32.600 -0.163 0.000 1.673 151 M HN 0.128 nan 8.290 nan 0.000 0.441 152 V N 4.304 124.293 119.914 0.126 0.000 2.417 152 V HA 0.380 4.530 4.120 0.049 0.000 0.291 152 V C -0.491 175.524 176.094 -0.133 0.000 1.024 152 V CA -0.947 61.360 62.300 0.011 0.000 0.861 152 V CB 1.843 33.622 31.823 -0.073 0.000 0.985 152 V HN 0.709 nan 8.190 nan 0.000 0.436 153 L N 6.006 127.043 121.223 -0.311 0.000 2.281 153 L HA 0.480 4.849 4.340 0.049 0.000 0.285 153 L C 0.242 176.870 176.870 -0.405 0.000 1.074 153 L CA 0.185 54.559 54.840 -0.777 0.000 0.817 153 L CB 0.606 42.314 42.059 -0.585 0.000 1.168 153 L HN 0.706 nan 8.230 nan 0.000 0.434 154 R N 6.194 126.452 120.500 -0.403 0.000 2.297 154 R HA 0.579 4.948 4.340 0.049 0.000 0.308 154 R C -0.488 175.742 176.300 -0.117 0.000 1.029 154 R CA -0.556 55.435 56.100 -0.182 0.000 0.929 154 R CB 0.614 30.814 30.300 -0.166 0.000 1.046 154 R HN 0.846 nan 8.270 nan 0.000 0.461 155 I N 0.821 121.383 120.570 -0.014 0.000 2.707 155 I HA 0.483 4.683 4.170 0.049 0.000 0.309 155 I C 0.061 176.191 176.117 0.022 0.000 1.001 155 I CA -0.954 60.344 61.300 -0.004 0.000 1.129 155 I CB 2.075 40.081 38.000 0.010 0.000 1.308 155 I HN 0.658 nan 8.210 nan 0.000 0.466 156 S N 3.110 118.807 115.700 -0.006 0.000 2.614 156 S HA 0.531 5.031 4.470 0.049 0.000 0.265 156 S C 0.116 174.687 174.600 -0.048 0.000 1.303 156 S CA -0.388 57.808 58.200 -0.006 0.000 1.000 156 S CB 1.387 64.579 63.200 -0.014 0.000 0.935 156 S HN 0.822 nan 8.310 nan 0.000 0.551 167 S N -0.461 115.270 115.700 0.052 0.000 2.552 167 S HA 0.396 4.895 4.470 0.049 0.000 0.272 167 S C 0.048 174.638 174.600 -0.017 0.000 1.150 167 S CA 0.142 58.351 58.200 0.016 0.000 0.849 167 S CB 1.851 65.064 63.200 0.023 0.000 1.113 167 S HN 0.681 nan 8.310 nan 0.000 0.458 168 V N 1.470 121.357 119.914 -0.045 0.000 2.759 168 V HA -0.042 4.108 4.120 0.049 0.000 0.256 168 V C 2.073 178.093 176.094 -0.123 0.000 1.080 168 V CA 2.258 64.518 62.300 -0.067 0.000 1.101 168 V CB -0.752 31.033 31.823 -0.063 0.000 0.698 168 V HN 0.957 nan 8.190 nan 0.000 0.477 169 K N -0.921 119.363 120.400 -0.192 0.000 2.062 169 K HA 0.042 4.392 4.320 0.049 0.000 0.205 169 K C 0.076 176.343 176.600 -0.556 0.000 1.051 169 K CA 1.071 57.082 56.287 -0.460 0.000 0.941 169 K CB 0.031 32.152 32.500 -0.631 0.000 0.719 169 K HN 0.527 nan 8.250 nan 0.000 0.440 170 F N -1.130 118.807 119.950 -0.022 0.000 2.613 170 F HA 0.460 5.016 4.527 0.048 0.000 0.310 170 F C -0.340 175.442 175.800 -0.030 0.000 1.085 170 F CA -0.486 57.496 58.000 -0.030 0.000 0.945 170 F CB 2.797 41.774 39.000 -0.037 0.000 1.298 170 F HN 0.104 nan 8.300 nan 0.000 0.455 171 G N 1.470 110.370 108.800 0.168 0.000 3.438 171 G HA2 0.406 4.396 3.960 0.049 0.000 0.684 171 G HA3 0.406 4.396 3.960 0.049 0.000 0.684 171 G C -1.254 173.657 174.900 0.018 0.000 1.192 171 G CA -0.744 44.395 45.100 0.064 0.000 1.013 171 G HN 1.023 nan 8.290 nan 0.000 0.530 172 A N 3.255 126.063 122.820 -0.020 0.000 2.388 172 A HA 0.728 5.078 4.320 0.049 0.000 0.257 172 A C 0.729 178.299 177.584 -0.024 0.000 1.095 172 A CA -0.251 51.774 52.037 -0.020 0.000 0.791 172 A CB 0.545 19.520 19.000 -0.043 0.000 1.029 172 A HN 0.622 nan 8.150 nan 0.000 0.489 173 K N 1.430 121.818 120.400 -0.020 0.000 2.326 173 K HA 0.095 4.445 4.320 0.049 0.000 0.275 173 K C 1.617 178.186 176.600 -0.051 0.000 1.018 173 K CA 0.309 56.572 56.287 -0.039 0.000 0.962 173 K CB 1.342 33.817 32.500 -0.041 0.000 0.953 173 K HN 0.754 nan 8.250 nan 0.000 0.475 174 V N 1.538 121.399 119.914 -0.087 0.000 2.380 174 V HA -0.284 3.866 4.120 0.049 0.000 0.251 174 V C 1.208 177.229 176.094 -0.123 0.000 1.063 174 V CA 1.874 64.099 62.300 -0.126 0.000 1.055 174 V CB -0.259 31.431 31.823 -0.222 0.000 0.657 174 V HN 0.696 nan 8.190 nan 0.000 0.455 175 E N 0.643 120.780 120.200 -0.105 0.000 2.274 175 E HA -0.072 4.308 4.350 0.049 0.000 0.194 175 E C 1.681 178.277 176.600 -0.007 0.000 0.996 175 E CA 1.218 57.576 56.400 -0.071 0.000 0.840 175 E CB -0.369 29.291 29.700 -0.066 0.000 0.772 175 E HN 0.726 nan 8.360 nan 0.000 0.491 176 D N -0.911 119.495 120.400 0.011 0.000 2.340 176 D HA -0.000 4.669 4.640 0.049 0.000 0.220 176 D C 0.914 177.290 176.300 0.126 0.000 1.039 176 D CA 0.219 54.266 54.000 0.077 0.000 0.866 176 D CB -0.112 40.732 40.800 0.073 0.000 0.913 176 D HN 0.205 nan 8.370 nan 0.000 0.523 177 C N 0.344 119.691 119.300 0.078 0.000 2.468 177 C HA 0.042 4.532 4.460 0.049 0.000 0.277 177 C C 2.607 177.671 174.990 0.123 0.000 1.400 177 C CA -0.062 59.006 59.018 0.084 0.000 1.770 177 C CB -0.554 27.217 27.740 0.052 0.000 1.905 177 C HN 0.335 nan 8.230 nan 0.000 0.519 178 R N 0.335 120.924 120.500 0.149 0.000 2.073 178 R HA -0.160 4.210 4.340 0.049 0.000 0.234 178 R C 2.119 178.522 176.300 0.171 0.000 1.134 178 R CA 1.891 58.090 56.100 0.164 0.000 0.952 178 R CB -0.587 29.815 30.300 0.169 0.000 0.850 178 R HN 0.483 nan 8.270 nan 0.000 0.433 179 F N 1.380 121.370 119.950 0.067 0.000 2.075 179 F HA -0.170 4.386 4.527 0.049 0.000 0.297 179 F C 1.833 177.679 175.800 0.076 0.000 1.113 179 F CA 1.698 59.736 58.000 0.063 0.000 1.218 179 F CB -0.328 38.699 39.000 0.045 0.000 0.984 179 F HN -0.003 nan 8.300 nan 0.000 0.472 180 I N 0.472 121.044 120.570 0.004 0.000 2.113 180 I HA -0.396 3.804 4.170 0.049 0.000 0.242 180 I C 2.430 178.524 176.117 -0.039 0.000 1.064 180 I CA 1.931 63.207 61.300 -0.041 0.000 1.320 180 I CB -0.968 37.106 38.000 0.123 0.000 1.028 180 I HN 0.222 nan 8.210 nan 0.000 0.406 181 L N 0.230 121.475 121.223 0.036 0.000 2.131 181 L HA -0.195 4.175 4.340 0.049 0.000 0.210 181 L C 2.530 179.488 176.870 0.147 0.000 1.092 181 L CA 1.350 56.241 54.840 0.085 0.000 0.759 181 L CB -0.699 41.455 42.059 0.158 0.000 0.903 181 L HN 0.278 nan 8.230 nan 0.000 0.435 182 E N -0.282 119.942 120.200 0.040 0.000 2.085 182 E HA -0.236 4.143 4.350 0.049 0.000 0.194 182 E C 2.295 178.849 176.600 -0.077 0.000 0.994 182 E CA 1.030 57.428 56.400 -0.003 0.000 0.801 182 E CB -0.050 29.633 29.700 -0.028 0.000 0.743 182 E HN 0.517 nan 8.360 nan 0.000 0.453 183 Q N 0.115 119.781 119.800 -0.224 0.000 2.083 183 Q HA -0.074 4.296 4.340 0.049 0.000 0.198 183 Q C 2.297 178.239 176.000 -0.097 0.000 0.969 183 Q CA 1.145 56.818 55.803 -0.217 0.000 0.838 183 Q CB -0.330 28.189 28.738 -0.364 0.000 0.900 183 Q HN 0.239 nan 8.270 nan 0.000 0.436 184 A N 1.876 124.659 122.820 -0.062 0.000 1.892 184 A HA -0.264 4.085 4.320 0.049 0.000 0.218 184 A C 2.189 179.848 177.584 0.125 0.000 1.188 184 A CA 2.177 54.194 52.037 -0.034 0.000 0.631 184 A CB -0.459 18.467 19.000 -0.123 0.000 0.822 184 A HN 0.194 nan 8.150 nan 0.000 0.447 185 K N 0.410 120.974 120.400 0.272 0.000 2.044 185 K HA -0.165 4.185 4.320 0.049 0.000 0.210 185 K C 1.823 178.446 176.600 0.037 0.000 1.049 185 K CA 2.219 58.600 56.287 0.158 0.000 0.927 185 K CB -0.406 32.117 32.500 0.039 0.000 0.713 185 K HN 0.562 nan 8.250 nan 0.000 0.443 186 K N -0.107 120.298 120.400 0.007 0.000 2.152 186 K HA -0.082 4.267 4.320 0.049 0.000 0.206 186 K C 1.581 178.174 176.600 -0.012 0.000 1.048 186 K CA 1.345 57.624 56.287 -0.013 0.000 0.933 186 K CB -0.141 32.344 32.500 -0.025 0.000 0.721 186 K HN 0.154 nan 8.250 nan 0.000 0.447 187 L N 0.807 122.020 121.223 -0.016 0.000 2.629 187 L HA 0.098 4.468 4.340 0.049 0.000 0.230 187 L C 0.012 176.873 176.870 -0.014 0.000 1.151 187 L CA -0.335 54.489 54.840 -0.026 0.000 0.924 187 L CB -0.576 41.449 42.059 -0.056 0.000 1.137 187 L HN 0.244 nan 8.230 nan 0.000 0.457 188 N N 1.013 119.719 118.700 0.010 0.000 2.740 188 N HA -0.198 4.572 4.740 0.049 0.000 0.248 188 N C -0.398 175.133 175.510 0.035 0.000 1.062 188 N CA 0.333 53.397 53.050 0.024 0.000 0.704 188 N CB -0.690 37.801 38.487 0.008 0.000 0.968 188 N HN 0.108 nan 8.380 nan 0.000 0.547 189 I N 0.405 121.007 120.570 0.053 0.000 2.395 189 I HA 0.086 4.286 4.170 0.049 0.000 0.289 189 I C 0.820 176.980 176.117 0.072 0.000 1.023 189 I CA -0.252 61.036 61.300 -0.020 0.000 1.350 189 I CB 1.044 38.936 38.000 -0.180 0.000 1.409 189 I HN 0.166 nan 8.210 nan 0.000 0.507 190 D N 6.670 127.088 120.400 0.028 0.000 2.545 190 D HA 0.058 4.728 4.640 0.049 0.000 0.227 190 D C -0.158 176.137 176.300 -0.009 0.000 1.150 190 D CA -0.064 53.980 54.000 0.072 0.000 1.046 190 D CB -0.037 40.790 40.800 0.045 0.000 1.098 190 D HN 0.121 nan 8.370 nan 0.000 0.502 191 V N 2.956 122.809 119.914 -0.101 0.000 2.485 191 V HA 0.050 4.199 4.120 0.049 0.000 0.287 191 V C 1.744 177.779 176.094 -0.099 0.000 1.022 191 V CA 0.725 62.881 62.300 -0.241 0.000 1.067 191 V CB 0.847 32.247 31.823 -0.705 0.000 0.967 191 V HN 0.599 nan 8.190 nan 0.000 0.479 192 T N 0.719 115.219 114.554 -0.089 0.000 3.010 192 T HA 0.553 4.933 4.350 0.049 0.000 0.257 192 T C 0.638 175.211 174.700 -0.212 0.000 1.020 192 T CA 0.350 62.377 62.100 -0.121 0.000 0.938 192 T CB 0.724 69.485 68.868 -0.178 0.000 1.049 192 T HN 1.059 nan 8.240 nan 0.000 0.522 193 G N 0.202 108.909 108.800 -0.155 0.000 2.348 193 G HA2 0.503 4.493 3.960 0.049 0.000 0.296 193 G HA3 0.503 4.493 3.960 0.049 0.000 0.296 193 G C -2.255 172.640 174.900 -0.009 0.000 1.258 193 G CA -0.326 44.729 45.100 -0.075 0.000 0.868 193 G HN 0.280 nan 8.290 nan 0.000 0.488 194 V N 0.408 120.387 119.914 0.107 0.000 2.971 194 V HA 0.833 4.983 4.120 0.049 0.000 0.309 194 V C -0.135 175.981 176.094 0.036 0.000 1.130 194 V CA -0.007 62.353 62.300 0.100 0.000 0.964 194 V CB 1.856 33.851 31.823 0.287 0.000 1.029 194 V HN 1.641 nan 8.190 nan 0.000 0.427 195 S N 3.236 118.931 115.700 -0.009 0.000 2.618 195 S HA 0.979 5.478 4.470 0.049 0.000 0.277 195 S C -1.133 173.493 174.600 0.044 0.000 1.138 195 S CA -0.627 57.523 58.200 -0.083 0.000 0.844 195 S CB 2.519 65.634 63.200 -0.142 0.000 1.127 195 S HN 1.308 nan 8.310 nan 0.000 0.474 196 F N -1.404 118.533 119.950 -0.021 0.000 2.745 196 F HA 0.699 5.255 4.527 0.049 0.000 0.316 196 F C -1.042 174.779 175.800 0.035 0.000 1.155 196 F CA -0.913 57.074 58.000 -0.021 0.000 0.937 196 F CB 1.230 40.198 39.000 -0.055 0.000 1.361 196 F HN 0.906 nan 8.300 nan 0.000 0.472 197 H N 1.106 120.286 119.070 0.183 0.000 3.240 197 H HA 0.408 4.991 4.556 0.044 0.000 0.326 197 H C -0.518 174.824 175.328 0.023 0.000 1.015 197 H CA -0.401 55.678 56.048 0.053 0.000 1.504 197 H CB 2.447 32.208 29.762 -0.002 0.000 1.754 197 H HN 0.642 nan 8.280 nan 0.000 0.505 198 V N 3.897 123.567 119.914 -0.408 0.000 2.515 198 V HA 0.017 4.167 4.120 0.049 0.000 0.250 198 V C 1.352 177.179 176.094 -0.446 0.000 1.058 198 V CA 1.627 63.629 62.300 -0.496 0.000 1.064 198 V CB -0.672 30.624 31.823 -0.878 0.000 0.675 198 V HN 1.047 nan 8.190 nan 0.000 0.461 199 G N -0.757 107.616 108.800 -0.712 0.000 2.576 199 G HA2 -0.099 3.890 3.960 0.049 0.000 0.686 199 G HA3 -0.099 3.890 3.960 0.049 0.000 0.686 199 G C -0.066 174.753 174.900 -0.135 0.000 1.242 199 G CA -0.236 44.712 45.100 -0.253 0.000 0.819 199 G HN 0.162 nan 8.290 nan 0.000 0.655 200 S N 0.057 115.771 115.700 0.023 0.000 2.763 200 S HA 0.496 4.995 4.470 0.049 0.000 0.237 200 S C 1.072 175.730 174.600 0.097 0.000 0.966 200 S CA 0.691 58.941 58.200 0.084 0.000 1.017 200 S CB 0.414 63.694 63.200 0.134 0.000 0.780 200 S HN 2.034 nan 8.310 nan 0.000 0.476 201 G N 0.651 109.491 108.800 0.068 0.000 4.314 201 G HA2 0.242 4.232 3.960 0.049 0.000 0.249 201 G HA3 0.242 4.232 3.960 0.049 0.000 0.249 201 G C -0.489 174.447 174.900 0.060 0.000 3.443 201 G CA -0.532 44.619 45.100 0.084 0.000 0.602 201 G HN 0.190 nan 8.290 nan 0.000 0.241 202 S N -0.077 115.659 115.700 0.059 0.000 2.601 202 S HA 0.494 4.994 4.470 0.049 0.000 0.271 202 S C 1.780 176.414 174.600 0.057 0.000 1.305 202 S CA 0.287 58.513 58.200 0.043 0.000 1.022 202 S CB 1.434 64.661 63.200 0.044 0.000 0.940 202 S HN 0.763 nan 8.310 nan 0.000 0.525 203 T N -1.579 112.998 114.554 0.038 0.000 3.051 203 T HA 0.132 4.512 4.350 0.049 0.000 0.255 203 T C 0.229 174.954 174.700 0.042 0.000 1.085 203 T CA 0.214 62.338 62.100 0.040 0.000 1.109 203 T CB 0.039 68.922 68.868 0.026 0.000 0.921 203 T HN 0.442 nan 8.240 nan 0.000 0.488 204 D N 0.370 120.794 120.400 0.041 0.000 2.198 204 D HA 0.607 5.277 4.640 0.049 0.000 0.247 204 D C 0.430 176.781 176.300 0.085 0.000 1.010 204 D CA -0.338 53.690 54.000 0.046 0.000 0.880 204 D CB 2.168 42.983 40.800 0.026 0.000 1.209 204 D HN 0.187 nan 8.370 nan 0.000 0.451 205 A N 1.646 124.522 122.820 0.094 0.000 2.251 205 A HA -0.039 4.311 4.320 0.049 0.000 0.209 205 A C 1.839 179.522 177.584 0.165 0.000 1.187 205 A CA 0.709 52.842 52.037 0.161 0.000 0.823 205 A CB -0.200 18.846 19.000 0.077 0.000 0.846 205 A HN 0.520 nan 8.150 nan 0.000 0.486 206 S N -0.601 115.150 115.700 0.085 0.000 2.423 206 S HA -0.156 4.343 4.470 0.049 0.000 0.231 206 S C 1.757 176.372 174.600 0.024 0.000 1.014 206 S CA 1.848 60.081 58.200 0.054 0.000 0.965 206 S CB -1.075 62.139 63.200 0.023 0.000 0.785 206 S HN 0.422 nan 8.310 nan 0.000 0.495 207 T N 1.880 116.428 114.554 -0.011 0.000 2.699 207 T HA -0.078 4.301 4.350 0.049 0.000 0.268 207 T C 1.200 175.788 174.700 -0.187 0.000 1.036 207 T CA 1.799 63.824 62.100 -0.125 0.000 1.147 207 T CB -0.665 68.085 68.868 -0.195 0.000 0.862 207 T HN 0.482 nan 8.240 nan 0.000 0.446 208 F N 1.482 121.380 119.950 -0.085 0.000 2.171 208 F HA -0.031 4.524 4.527 0.045 0.000 0.300 208 F C 2.632 178.376 175.800 -0.092 0.000 1.090 208 F CA 0.903 58.863 58.000 -0.067 0.000 1.293 208 F CB -0.691 38.330 39.000 0.034 0.000 1.013 208 F HN 0.135 nan 8.300 nan 0.000 0.486 209 A N -0.507 122.389 122.820 0.126 0.000 1.902 209 A HA -0.266 4.084 4.320 0.049 0.000 0.217 209 A C 2.185 179.757 177.584 -0.019 0.000 1.181 209 A CA 1.803 53.886 52.037 0.077 0.000 0.623 209 A CB -0.914 18.136 19.000 0.082 0.000 0.818 209 A HN 0.484 nan 8.150 nan 0.000 0.443 210 Q N -0.479 119.273 119.800 -0.081 0.000 2.079 210 Q HA -0.088 4.282 4.340 0.049 0.000 0.200 210 Q C 2.146 178.002 176.000 -0.240 0.000 0.974 210 Q CA 1.494 57.218 55.803 -0.133 0.000 0.840 210 Q CB -0.348 28.317 28.738 -0.121 0.000 0.898 210 Q HN 0.561 nan 8.270 nan 0.000 0.430 211 A N 0.948 123.523 122.820 -0.407 0.000 1.902 211 A HA -0.156 4.194 4.320 0.049 0.000 0.217 211 A C 1.998 179.227 177.584 -0.591 0.000 1.181 211 A CA 1.320 52.911 52.037 -0.743 0.000 0.623 211 A CB -0.627 17.439 19.000 -1.557 0.000 0.818 211 A HN 0.487 nan 8.150 nan 0.000 0.443 212 I N -0.265 120.115 120.570 -0.316 0.000 2.315 212 I HA -0.217 3.982 4.170 0.049 0.000 0.248 212 I C 2.888 179.004 176.117 -0.002 0.000 1.117 212 I CA 1.508 62.831 61.300 0.038 0.000 1.404 212 I CB -0.143 37.977 38.000 0.200 0.000 1.071 212 I HN 0.487 nan 8.210 nan 0.000 0.419 213 S N 0.592 116.146 115.700 -0.243 0.000 2.371 213 S HA -0.201 4.299 4.470 0.049 0.000 0.224 213 S C 1.770 176.249 174.600 -0.202 0.000 1.029 213 S CA 1.499 59.362 58.200 -0.563 0.000 0.978 213 S CB -0.284 62.632 63.200 -0.473 0.000 0.833 213 S HN 0.337 nan 8.310 nan 0.000 0.466 214 D N 1.340 121.670 120.400 -0.117 0.000 2.149 214 D HA -0.040 4.630 4.640 0.049 0.000 0.198 214 D C 2.222 178.574 176.300 0.087 0.000 0.990 214 D CA 1.354 55.332 54.000 -0.037 0.000 0.839 214 D CB -0.613 40.118 40.800 -0.114 0.000 0.948 214 D HN 0.452 nan 8.370 nan 0.000 0.460 215 S N 0.321 116.097 115.700 0.126 0.000 2.382 215 S HA -0.182 4.318 4.470 0.049 0.000 0.228 215 S C 1.896 176.762 174.600 0.443 0.000 1.027 215 S CA 1.083 59.473 58.200 0.316 0.000 0.991 215 S CB 0.004 63.435 63.200 0.386 0.000 0.823 215 S HN 0.181 nan 8.310 nan 0.000 0.469 216 R N 0.978 121.655 120.500 0.295 0.000 2.092 216 R HA 0.010 4.380 4.340 0.049 0.000 0.231 216 R C 1.859 178.247 176.300 0.146 0.000 1.119 216 R CA 1.294 57.391 56.100 -0.004 0.000 0.970 216 R CB -0.795 29.290 30.300 -0.359 0.000 0.864 216 R HN 0.421 nan 8.270 nan 0.000 0.440 217 F N -0.157 119.812 119.950 0.033 0.000 2.069 217 F HA -0.241 4.315 4.527 0.049 0.000 0.298 217 F C 1.888 177.750 175.800 0.105 0.000 1.113 217 F CA 1.766 59.797 58.000 0.052 0.000 1.214 217 F CB -0.138 38.873 39.000 0.018 0.000 0.978 217 F HN -0.115 nan 8.300 nan 0.000 0.474 218 V N -0.426 119.775 119.914 0.477 0.000 2.427 218 V HA -0.299 3.851 4.120 0.049 0.000 0.248 218 V C 2.029 178.309 176.094 0.311 0.000 1.051 218 V CA 1.813 64.319 62.300 0.342 0.000 1.048 218 V CB -0.838 31.118 31.823 0.221 0.000 0.666 218 V HN 0.372 nan 8.190 nan 0.000 0.456 219 F N 1.209 121.272 119.950 0.189 0.000 2.161 219 F HA -0.211 4.345 4.527 0.049 0.000 0.300 219 F C 2.201 178.071 175.800 0.117 0.000 1.089 219 F CA 1.965 60.067 58.000 0.170 0.000 1.282 219 F CB -0.150 38.983 39.000 0.222 0.000 1.010 219 F HN 0.239 nan 8.300 nan 0.000 0.485 220 D N -0.413 120.150 120.400 0.272 0.000 2.183 220 D HA -0.146 4.523 4.640 0.049 0.000 0.203 220 D C 2.321 178.670 176.300 0.081 0.000 0.969 220 D CA 1.239 55.311 54.000 0.119 0.000 0.842 220 D CB -0.303 40.495 40.800 -0.005 0.000 0.957 220 D HN 0.321 nan 8.370 nan 0.000 0.484 221 M N 0.383 120.056 119.600 0.122 0.000 2.086 221 M HA -0.048 4.461 4.480 0.049 0.000 0.261 221 M C 2.370 178.762 176.300 0.153 0.000 1.067 221 M CA 1.718 57.102 55.300 0.139 0.000 1.116 221 M CB -0.657 32.063 32.600 0.200 0.000 1.348 221 M HN 0.008 nan 8.290 nan 0.000 0.407 222 G N 0.127 109.017 108.800 0.149 0.000 2.586 222 G HA2 -0.274 3.716 3.960 0.049 0.000 0.218 222 G HA3 -0.274 3.716 3.960 0.049 0.000 0.218 222 G C 1.478 176.501 174.900 0.205 0.000 1.216 222 G CA 1.911 47.141 45.100 0.215 0.000 0.786 222 G HN 0.394 nan 8.290 nan 0.000 0.583 223 T N 0.352 114.956 114.554 0.082 0.000 2.720 223 T HA -0.119 4.261 4.350 0.049 0.000 0.268 223 T C 2.138 176.860 174.700 0.036 0.000 1.037 223 T CA 1.602 63.736 62.100 0.056 0.000 1.144 223 T CB -0.248 68.654 68.868 0.057 0.000 0.864 223 T HN 0.592 nan 8.240 nan 0.000 0.444 224 E N 0.766 120.990 120.200 0.041 0.000 2.118 224 E HA -0.133 4.247 4.350 0.049 0.000 0.195 224 E C 1.760 178.356 176.600 -0.007 0.000 0.992 224 E CA 0.955 57.366 56.400 0.017 0.000 0.804 224 E CB -0.201 29.514 29.700 0.025 0.000 0.741 224 E HN 0.480 nan 8.360 nan 0.000 0.458 225 L N -0.816 120.406 121.223 -0.000 0.000 2.591 225 L HA 0.198 4.568 4.340 0.049 0.000 0.228 225 L C 1.510 178.199 176.870 -0.303 0.000 1.133 225 L CA 0.499 55.279 54.840 -0.100 0.000 0.880 225 L CB 0.342 42.391 42.059 -0.017 0.000 1.033 225 L HN 0.437 nan 8.230 nan 0.000 0.450 226 G N -0.801 107.864 108.800 -0.225 0.000 2.184 226 G HA2 -0.240 3.750 3.960 0.049 0.000 0.206 226 G HA3 -0.240 3.750 3.960 0.049 0.000 0.206 226 G C 0.145 174.865 174.900 -0.300 0.000 0.995 226 G CA -0.677 44.269 45.100 -0.258 0.000 0.651 226 G HN 0.142 nan 8.290 nan 0.000 0.511 227 F N 0.909 120.847 119.950 -0.020 0.000 2.450 227 F HA 0.444 5.001 4.527 0.051 0.000 0.339 227 F C 1.040 176.827 175.800 -0.020 0.000 1.146 227 F CA -0.336 57.650 58.000 -0.024 0.000 1.267 227 F CB 0.602 39.578 39.000 -0.040 0.000 1.178 227 F HN 0.040 nan 8.300 nan 0.000 0.585 228 N N 3.325 122.143 118.700 0.197 0.000 2.895 228 N HA 0.062 4.832 4.740 0.049 0.000 0.277 228 N C -0.922 174.696 175.510 0.180 0.000 1.185 228 N CA -0.237 52.909 53.050 0.159 0.000 1.106 228 N CB -0.102 38.474 38.487 0.149 0.000 1.422 228 N HN 0.324 nan 8.380 nan 0.000 0.521 229 M N 3.265 122.878 119.600 0.022 0.000 2.194 229 M HA 0.072 4.581 4.480 0.049 0.000 0.347 229 M C 0.789 177.111 176.300 0.037 0.000 1.439 229 M CA 0.253 55.406 55.300 -0.245 0.000 1.131 229 M CB 0.009 32.102 32.600 -0.846 0.000 1.733 229 M HN 0.538 nan 8.290 nan 0.000 0.467 230 H N 2.275 121.406 119.070 0.102 0.000 3.480 230 H HA 0.442 5.028 4.556 0.050 0.000 0.257 230 H C -0.633 174.875 175.328 0.300 0.000 1.196 230 H CA -0.131 56.084 56.048 0.278 0.000 1.100 230 H CB 0.385 30.245 29.762 0.164 0.000 1.683 230 H HN 0.528 nan 8.280 nan 0.000 0.702 231 I N 2.224 122.812 120.570 0.030 0.000 2.406 231 I HA 0.256 4.456 4.170 0.049 0.000 0.290 231 I C -1.104 175.106 176.117 0.154 0.000 0.999 231 I CA -1.202 60.108 61.300 0.016 0.000 1.124 231 I CB 2.783 40.684 38.000 -0.166 0.000 1.289 231 I HN -0.008 nan 8.210 nan 0.000 0.441 232 L N 6.607 127.833 121.223 0.005 0.000 2.313 232 L HA 0.556 4.926 4.340 0.049 0.000 0.283 232 L C -1.037 175.734 176.870 -0.165 0.000 1.013 232 L CA 0.057 54.810 54.840 -0.144 0.000 0.816 232 L CB 1.369 43.085 42.059 -0.570 0.000 1.236 232 L HN 0.453 nan 8.230 nan 0.000 0.419 233 D N 4.998 125.282 120.400 -0.193 0.000 2.453 233 D HA 0.246 4.916 4.640 0.049 0.000 0.238 233 D C 0.537 176.568 176.300 -0.448 0.000 1.088 233 D CA -0.331 53.535 54.000 -0.224 0.000 0.854 233 D CB 1.048 41.729 40.800 -0.199 0.000 1.076 233 D HN 0.644 nan 8.370 nan 0.000 0.533 234 I N 1.067 121.385 120.570 -0.419 0.000 3.861 234 I HA 0.470 4.669 4.170 0.049 0.000 0.329 234 I C 1.010 176.843 176.117 -0.474 0.000 1.321 234 I CA -0.209 60.585 61.300 -0.844 0.000 1.126 234 I CB -0.155 37.765 38.000 -0.134 0.000 1.018 234 I HN 0.436 nan 8.210 nan 0.000 0.407 235 G N 1.180 109.870 108.800 -0.184 0.000 2.562 235 G HA2 -0.079 3.911 3.960 0.049 0.000 0.250 235 G HA3 -0.079 3.911 3.960 0.049 0.000 0.250 235 G C -0.006 175.075 174.900 0.302 0.000 1.269 235 G CA -0.339 44.801 45.100 0.068 0.000 0.919 235 G HN 0.830 nan 8.290 nan 0.000 0.574 236 G N -3.147 105.867 108.800 0.357 0.000 3.217 236 G HA2 0.764 4.754 3.960 0.049 0.000 0.213 236 G HA3 0.764 4.754 3.960 0.049 0.000 0.213 236 G C 1.221 176.051 174.900 -0.116 0.000 1.294 236 G CA 1.023 46.317 45.100 0.323 0.000 0.987 236 G HN 2.603 nan 8.290 nan 0.000 0.584 237 G N -1.983 106.854 108.800 0.062 0.000 2.159 237 G HA2 -0.180 3.810 3.960 0.049 0.000 0.227 237 G HA3 -0.180 3.810 3.960 0.049 0.000 0.227 237 G C 0.160 175.059 174.900 -0.002 0.000 0.986 237 G CA 0.061 45.134 45.100 -0.045 0.000 0.651 237 G HN 0.613 nan 8.290 nan 0.000 0.523 238 F N 2.616 122.781 119.950 0.359 0.000 2.484 238 F HA 0.443 4.991 4.527 0.036 0.000 0.360 238 F C -0.916 175.090 175.800 0.344 0.000 1.101 238 F CA -1.930 56.287 58.000 0.362 0.000 1.251 238 F CB 0.448 39.679 39.000 0.386 0.000 1.132 238 F HN -0.100 nan 8.300 nan 0.000 0.570 239 P HA 0.079 nan 4.420 nan 0.000 0.271 239 P C 0.269 177.734 177.300 0.275 0.000 1.216 239 P CA -0.064 63.228 63.100 0.321 0.000 0.776 239 P CB 0.997 32.858 31.700 0.270 0.000 0.881 240 G N 1.120 110.019 108.800 0.166 0.000 3.277 240 G HA2 0.117 4.106 3.960 0.049 0.000 0.243 240 G HA3 0.117 4.106 3.960 0.049 0.000 0.243 240 G C 0.087 174.983 174.900 -0.008 0.000 1.107 240 G CA -0.053 45.061 45.100 0.023 0.000 0.771 240 G HN 0.616 nan 8.290 nan 0.000 0.544 241 T N -2.495 112.091 114.554 0.054 0.000 2.791 241 T HA 0.416 4.796 4.350 0.049 0.000 0.288 241 T C 0.971 175.707 174.700 0.061 0.000 0.999 241 T CA -0.758 61.371 62.100 0.048 0.000 0.952 241 T CB 2.167 71.080 68.868 0.075 0.000 0.938 241 T HN 0.066 nan 8.240 nan 0.000 0.444 242 R N 1.531 122.054 120.500 0.038 0.000 2.261 242 R HA -0.085 4.285 4.340 0.049 0.000 0.236 242 R C 0.966 177.312 176.300 0.076 0.000 1.141 242 R CA 1.510 57.648 56.100 0.063 0.000 1.001 242 R CB -0.126 30.200 30.300 0.044 0.000 0.866 242 R HN 0.787 nan 8.270 nan 0.000 0.468 243 D N -0.162 120.280 120.400 0.071 0.000 2.889 243 D HA 0.126 4.796 4.640 0.049 0.000 0.243 243 D C -0.200 176.149 176.300 0.082 0.000 1.270 243 D CA -0.156 53.887 54.000 0.072 0.000 0.838 243 D CB 0.222 41.060 40.800 0.064 0.000 1.040 243 D HN 0.051 nan 8.370 nan 0.000 0.480 244 A N 1.692 124.570 122.820 0.098 0.000 2.287 244 A HA 0.436 4.786 4.320 0.049 0.000 0.273 244 A C -1.198 176.442 177.584 0.092 0.000 1.091 244 A CA -0.971 51.128 52.037 0.104 0.000 0.817 244 A CB 0.580 19.657 19.000 0.129 0.000 1.069 244 A HN 0.060 nan 8.150 nan 0.000 0.492 245 P HA 0.007 nan 4.420 nan 0.000 0.215 245 P C 0.267 177.610 177.300 0.072 0.000 1.157 245 P CA 0.450 63.592 63.100 0.070 0.000 0.856 245 P CB -0.031 31.707 31.700 0.062 0.000 0.786 246 L N 0.561 121.834 121.223 0.085 0.000 2.268 246 L HA 0.293 4.663 4.340 0.049 0.000 0.289 246 L C -0.114 176.827 176.870 0.118 0.000 1.064 246 L CA -0.821 54.072 54.840 0.088 0.000 0.824 246 L CB -0.442 41.672 42.059 0.091 0.000 1.202 246 L HN -0.274 nan 8.230 nan 0.000 0.433 247 K N 3.580 124.042 120.400 0.103 0.000 2.295 247 K HA 0.085 4.435 4.320 0.049 0.000 0.270 247 K C 0.737 177.440 176.600 0.172 0.000 1.011 247 K CA 0.011 56.380 56.287 0.137 0.000 0.953 247 K CB 0.362 32.917 32.500 0.092 0.000 0.956 247 K HN 0.494 nan 8.250 nan 0.000 0.477 248 F N 2.081 122.086 119.950 0.092 0.000 2.091 248 F HA -0.257 4.319 4.527 0.082 0.000 0.299 248 F C 1.334 177.121 175.800 -0.021 0.000 1.103 248 F CA 1.920 59.966 58.000 0.078 0.000 1.228 248 F CB 0.067 39.160 39.000 0.154 0.000 0.984 248 F HN 0.651 nan 8.300 nan 0.000 0.477 249 E N 0.232 120.371 120.200 -0.102 0.000 2.204 249 E HA -0.192 4.187 4.350 0.049 0.000 0.194 249 E C 2.050 178.516 176.600 -0.224 0.000 0.989 249 E CA 1.484 57.739 56.400 -0.243 0.000 0.824 249 E CB -0.421 29.233 29.700 -0.076 0.000 0.756 249 E HN 0.746 nan 8.360 nan 0.000 0.477 250 E N 0.357 120.481 120.200 -0.127 0.000 2.158 250 E HA -0.068 4.312 4.350 0.049 0.000 0.191 250 E C 1.973 178.485 176.600 -0.147 0.000 0.982 250 E CA 0.564 56.898 56.400 -0.109 0.000 0.823 250 E CB -0.254 29.420 29.700 -0.043 0.000 0.766 250 E HN 0.236 nan 8.360 nan 0.000 0.468 251 I N 2.178 122.646 120.570 -0.171 0.000 2.179 251 I HA -0.261 3.938 4.170 0.049 0.000 0.242 251 I C 2.747 178.654 176.117 -0.349 0.000 1.088 251 I CA 1.229 62.400 61.300 -0.215 0.000 1.357 251 I CB -0.345 37.553 38.000 -0.170 0.000 1.051 251 I HN 0.167 nan 8.210 nan 0.000 0.409 252 A N 0.914 123.422 122.820 -0.520 0.000 1.883 252 A HA -0.180 4.169 4.320 0.049 0.000 0.217 252 A C 2.450 179.816 177.584 -0.362 0.000 1.186 252 A CA 2.086 53.767 52.037 -0.593 0.000 0.624 252 A CB -1.587 16.885 19.000 -0.880 0.000 0.822 252 A HN 0.473 nan 8.150 nan 0.000 0.444 253 G N -0.602 108.029 108.800 -0.281 0.000 2.440 253 G HA2 -0.153 3.837 3.960 0.049 0.000 0.218 253 G HA3 -0.153 3.837 3.960 0.049 0.000 0.218 253 G C 1.520 176.344 174.900 -0.127 0.000 1.154 253 G CA 1.332 46.325 45.100 -0.178 0.000 0.767 253 G HN 0.346 nan 8.290 nan 0.000 0.552 254 V N 1.038 120.883 119.914 -0.116 0.000 2.295 254 V HA -0.176 3.974 4.120 0.049 0.000 0.246 254 V C 2.780 178.849 176.094 -0.042 0.000 1.049 254 V CA 1.659 63.924 62.300 -0.058 0.000 1.024 254 V CB -0.403 31.401 31.823 -0.031 0.000 0.648 254 V HN 0.398 nan 8.190 nan 0.000 0.447 255 I N 0.313 120.822 120.570 -0.102 0.000 2.179 255 I HA -0.285 3.914 4.170 0.049 0.000 0.242 255 I C 2.277 178.369 176.117 -0.041 0.000 1.088 255 I CA 2.142 63.407 61.300 -0.057 0.000 1.357 255 I CB -0.558 37.341 38.000 -0.168 0.000 1.051 255 I HN 0.410 nan 8.210 nan 0.000 0.409 256 N N 0.670 119.311 118.700 -0.100 0.000 2.104 256 N HA -0.192 4.577 4.740 0.049 0.000 0.190 256 N C 1.576 177.068 175.510 -0.029 0.000 1.024 256 N CA 1.194 54.198 53.050 -0.076 0.000 0.853 256 N CB -0.111 38.305 38.487 -0.117 0.000 1.008 256 N HN 0.317 nan 8.380 nan 0.000 0.424 257 N N 0.856 119.539 118.700 -0.029 0.000 2.188 257 N HA -0.070 4.699 4.740 0.049 0.000 0.184 257 N C 1.565 177.091 175.510 0.026 0.000 1.018 257 N CA 0.941 53.985 53.050 -0.010 0.000 0.858 257 N CB -0.348 38.128 38.487 -0.017 0.000 0.989 257 N HN 0.236 nan 8.380 nan 0.000 0.426 258 A N 0.523 123.388 122.820 0.075 0.000 1.968 258 A HA -0.024 4.326 4.320 0.049 0.000 0.217 258 A C 2.083 179.803 177.584 0.226 0.000 1.169 258 A CA 0.735 52.877 52.037 0.174 0.000 0.638 258 A CB -0.362 18.769 19.000 0.217 0.000 0.812 258 A HN 0.095 nan 8.150 nan 0.000 0.446 259 L N -0.291 121.029 121.223 0.162 0.000 2.056 259 L HA -0.076 4.294 4.340 0.049 0.000 0.207 259 L C 2.267 179.228 176.870 0.151 0.000 1.078 259 L CA 1.909 56.863 54.840 0.190 0.000 0.749 259 L CB -0.992 41.121 42.059 0.089 0.000 0.901 259 L HN 0.309 nan 8.230 nan 0.000 0.433 260 E N -0.668 119.570 120.200 0.064 0.000 2.150 260 E HA -0.185 4.194 4.350 0.049 0.000 0.193 260 E C 2.202 178.792 176.600 -0.018 0.000 0.985 260 E CA 0.872 57.284 56.400 0.021 0.000 0.814 260 E CB -0.101 29.595 29.700 -0.005 0.000 0.752 260 E HN 0.360 nan 8.360 nan 0.000 0.466 261 K N -0.739 119.628 120.400 -0.055 0.000 2.076 261 K HA -0.077 4.272 4.320 0.049 0.000 0.204 261 K C 1.288 177.715 176.600 -0.287 0.000 1.051 261 K CA 1.209 57.365 56.287 -0.220 0.000 0.949 261 K CB -0.036 32.273 32.500 -0.318 0.000 0.726 261 K HN 0.236 nan 8.250 nan 0.000 0.443 262 H N -2.248 116.831 119.070 0.014 0.000 2.639 262 H HA 0.167 4.752 4.556 0.049 0.000 0.267 262 H C -0.278 174.832 175.328 -0.364 0.000 0.958 262 H CA 0.237 56.211 56.048 -0.124 0.000 1.221 262 H CB 0.604 30.355 29.762 -0.018 0.000 1.446 262 H HN 0.009 nan 8.280 nan 0.000 0.512 263 F N 2.086 122.061 119.950 0.040 0.000 2.597 263 F HA 0.268 4.826 4.527 0.052 0.000 0.336 263 F C -2.298 173.490 175.800 -0.020 0.000 1.432 263 F CA -2.613 55.366 58.000 -0.034 0.000 1.120 263 F CB 0.632 39.590 39.000 -0.070 0.000 1.253 263 F HN -0.082 nan 8.300 nan 0.000 0.546 264 P HA -0.021 nan 4.420 nan 0.000 0.266 264 P C -2.457 174.885 177.300 0.070 0.000 1.186 264 P CA -0.693 62.436 63.100 0.049 0.000 0.767 264 P CB 0.006 31.713 31.700 0.011 0.000 0.820 265 P HA 0.124 nan 4.420 nan 0.000 0.267 265 P C -0.361 176.977 177.300 0.064 0.000 1.200 265 P CA 0.779 63.917 63.100 0.062 0.000 0.772 265 P CB 0.419 32.145 31.700 0.043 0.000 0.855 266 D N 1.596 122.042 120.400 0.077 0.000 2.745 266 D HA 0.048 4.718 4.640 0.049 0.000 0.221 266 D C 0.442 176.793 176.300 0.084 0.000 1.237 266 D CA -0.431 53.616 54.000 0.077 0.000 0.781 266 D CB 1.302 42.158 40.800 0.095 0.000 1.575 266 D HN 0.096 nan 8.370 nan 0.000 0.482 267 L N 2.125 123.390 121.223 0.070 0.000 2.465 267 L HA 0.001 4.371 4.340 0.049 0.000 0.224 267 L C 2.059 178.978 176.870 0.082 0.000 1.145 267 L CA 0.553 55.434 54.840 0.069 0.000 0.834 267 L CB -0.124 41.966 42.059 0.052 0.000 0.944 267 L HN 0.178 nan 8.230 nan 0.000 0.451 268 K N 0.319 120.777 120.400 0.096 0.000 2.426 268 K HA 0.161 4.510 4.320 0.049 0.000 0.193 268 K C 0.227 176.941 176.600 0.191 0.000 1.028 268 K CA 0.125 56.477 56.287 0.109 0.000 1.047 268 K CB 0.284 32.844 32.500 0.100 0.000 0.821 268 K HN 0.133 nan 8.250 nan 0.000 0.513 269 L N 1.034 122.374 121.223 0.194 0.000 2.307 269 L HA 0.282 4.652 4.340 0.049 0.000 0.284 269 L C -0.828 176.154 176.870 0.187 0.000 1.023 269 L CA 0.065 55.047 54.840 0.237 0.000 0.810 269 L CB 1.868 44.065 42.059 0.230 0.000 1.231 269 L HN -0.151 nan 8.230 nan 0.000 0.423 270 T N 6.286 120.957 114.554 0.195 0.000 2.779 270 T HA 0.564 4.943 4.350 0.049 0.000 0.280 270 T C -0.162 174.587 174.700 0.082 0.000 0.987 270 T CA -0.322 61.864 62.100 0.142 0.000 0.966 270 T CB 0.814 69.779 68.868 0.161 0.000 0.933 270 T HN 0.364 nan 8.240 nan 0.000 0.442 271 I N 3.502 124.110 120.570 0.063 0.000 2.353 271 I HA 0.549 4.749 4.170 0.049 0.000 0.293 271 I C -0.012 176.157 176.117 0.086 0.000 0.992 271 I CA -0.769 60.541 61.300 0.017 0.000 1.268 271 I CB 1.164 39.159 38.000 -0.008 0.000 1.387 271 I HN 0.308 nan 8.210 nan 0.000 0.478 272 V N 4.572 124.526 119.914 0.066 0.000 3.040 272 V HA 0.905 5.055 4.120 0.049 0.000 0.312 272 V C -0.078 176.115 176.094 0.165 0.000 1.115 272 V CA -0.465 61.922 62.300 0.145 0.000 0.998 272 V CB 2.401 34.211 31.823 -0.023 0.000 1.042 272 V HN 0.988 nan 8.190 nan 0.000 0.433 273 A N 2.119 125.110 122.820 0.285 0.000 2.530 273 A HA 0.876 5.226 4.320 0.049 0.000 0.288 273 A C -0.739 177.009 177.584 0.273 0.000 1.172 273 A CA -0.550 51.677 52.037 0.317 0.000 0.733 273 A CB 1.664 21.026 19.000 0.602 0.000 1.320 273 A HN 0.785 nan 8.150 nan 0.000 0.419 274 E N 1.185 121.567 120.200 0.302 0.000 3.659 274 E HA 0.227 4.607 4.350 0.049 0.000 0.217 274 E C -2.612 174.160 176.600 0.287 0.000 1.141 274 E CA -1.578 54.959 56.400 0.229 0.000 1.340 274 E CB 0.747 30.527 29.700 0.134 0.000 1.295 274 E HN 0.438 nan 8.360 nan 0.000 0.434 275 P HA 0.047 nan 4.420 nan 0.000 0.271 275 P C 0.201 177.717 177.300 0.359 0.000 1.216 275 P CA 0.256 63.617 63.100 0.434 0.000 0.771 275 P CB 2.096 33.926 31.700 0.216 0.000 0.864 276 G N 4.052 113.062 108.800 0.350 0.000 2.472 276 G HA2 -0.032 3.957 3.960 0.049 0.000 0.199 276 G HA3 -0.032 3.957 3.960 0.049 0.000 0.199 276 G C 1.286 176.388 174.900 0.337 0.000 1.547 276 G CA -0.147 45.074 45.100 0.202 0.000 0.701 276 G HN 0.503 nan 8.290 nan 0.000 0.623 277 R N -0.504 120.176 120.500 0.299 0.000 2.159 277 R HA -0.076 4.294 4.340 0.049 0.000 0.237 277 R C 2.160 178.597 176.300 0.229 0.000 1.131 277 R CA 1.625 57.868 56.100 0.237 0.000 0.982 277 R CB -0.979 29.494 30.300 0.287 0.000 0.868 277 R HN 0.418 nan 8.270 nan 0.000 0.453 278 Y N 1.031 121.442 120.300 0.186 0.000 2.151 278 Y HA -0.305 4.314 4.550 0.116 0.000 0.284 278 Y C 1.479 177.334 175.900 -0.074 0.000 1.166 278 Y CA 1.754 59.866 58.100 0.020 0.000 1.163 278 Y CB -0.348 38.090 38.460 -0.038 0.000 0.974 278 Y HN 0.046 nan 8.280 nan 0.000 0.511 279 Y N -1.238 119.097 120.300 0.058 0.000 2.395 279 Y HA -0.058 4.501 4.550 0.015 0.000 0.293 279 Y C 2.192 178.021 175.900 -0.118 0.000 1.123 279 Y CA 1.187 59.228 58.100 -0.098 0.000 1.227 279 Y CB 0.346 38.807 38.460 0.002 0.000 1.012 279 Y HN 0.162 nan 8.280 nan 0.000 0.552 280 V N -5.244 114.733 119.914 0.105 0.000 3.548 280 V HA 0.443 4.593 4.120 0.049 0.000 0.279 280 V C 1.711 177.830 176.094 0.041 0.000 1.446 280 V CA 0.490 62.832 62.300 0.070 0.000 1.023 280 V CB -0.202 31.632 31.823 0.018 0.000 0.820 280 V HN 0.089 nan 8.190 nan 0.000 0.438 281 A N 2.370 125.205 122.820 0.024 0.000 1.902 281 A HA -0.118 4.232 4.320 0.049 0.000 0.217 281 A C 2.357 179.985 177.584 0.073 0.000 1.181 281 A CA 2.510 54.568 52.037 0.035 0.000 0.623 281 A CB -0.727 18.310 19.000 0.062 0.000 0.818 281 A HN 0.992 nan 8.150 nan 0.000 0.443 282 S N -0.893 114.842 115.700 0.058 0.000 2.524 282 S HA 0.409 4.909 4.470 0.049 0.000 0.216 282 S C 1.772 176.439 174.600 0.111 0.000 0.987 282 S CA 0.681 58.926 58.200 0.075 0.000 0.909 282 S CB -0.071 63.149 63.200 0.033 0.000 0.781 282 S HN 0.757 nan 8.310 nan 0.000 0.521 283 A N 0.699 123.611 122.820 0.152 0.000 2.067 283 A HA 0.315 4.665 4.320 0.049 0.000 0.219 283 A C 0.283 177.994 177.584 0.212 0.000 1.158 283 A CA 0.529 52.673 52.037 0.180 0.000 0.661 283 A CB -0.456 18.697 19.000 0.255 0.000 0.801 283 A HN 0.481 nan 8.150 nan 0.000 0.452 284 F N -0.385 119.586 119.950 0.036 0.000 2.443 284 F HA 0.505 5.025 4.527 -0.013 0.000 0.335 284 F C 0.237 176.135 175.800 0.163 0.000 1.104 284 F CA -0.587 57.461 58.000 0.081 0.000 1.013 284 F CB 1.937 40.926 39.000 -0.019 0.000 1.136 284 F HN -0.255 nan 8.300 nan 0.000 0.470 285 T N 4.626 119.374 114.554 0.323 0.000 2.824 285 T HA 0.521 4.900 4.350 0.049 0.000 0.282 285 T C -1.200 173.623 174.700 0.204 0.000 0.993 285 T CA -0.490 61.747 62.100 0.227 0.000 0.967 285 T CB 1.494 70.421 68.868 0.098 0.000 0.960 285 T HN 0.387 nan 8.240 nan 0.000 0.441 286 L N 3.362 124.640 121.223 0.092 0.000 2.309 286 L HA 0.848 5.218 4.340 0.049 0.000 0.282 286 L C -0.430 176.336 176.870 -0.174 0.000 1.036 286 L CA -0.412 54.278 54.840 -0.250 0.000 0.806 286 L CB 0.737 42.534 42.059 -0.436 0.000 1.220 286 L HN 0.757 nan 8.230 nan 0.000 0.429 287 A N 4.820 127.372 122.820 -0.448 0.000 2.342 287 A HA 0.824 5.173 4.320 0.049 0.000 0.323 287 A C -1.331 176.242 177.584 -0.018 0.000 1.125 287 A CA -0.541 51.306 52.037 -0.316 0.000 0.785 287 A CB 1.573 20.024 19.000 -0.914 0.000 1.221 287 A HN 0.584 nan 8.150 nan 0.000 0.463 288 V N 2.277 122.356 119.914 0.276 0.000 2.841 288 V HA 0.323 4.473 4.120 0.049 0.000 0.310 288 V C -0.442 175.721 176.094 0.114 0.000 1.090 288 V CA -0.796 61.640 62.300 0.227 0.000 0.930 288 V CB 2.319 34.287 31.823 0.243 0.000 1.014 288 V HN 1.022 nan 8.190 nan 0.000 0.425 289 N N 1.805 120.359 118.700 -0.243 0.000 2.518 289 N HA 0.344 5.113 4.740 0.049 0.000 0.283 289 N C -0.514 174.842 175.510 -0.257 0.000 1.119 289 N CA -0.154 52.535 53.050 -0.601 0.000 0.983 289 N CB 1.788 39.789 38.487 -0.809 0.000 1.139 289 N HN 0.559 nan 8.380 nan 0.000 0.465 290 V N 6.299 126.064 119.914 -0.249 0.000 2.397 290 V HA 0.171 4.320 4.120 0.049 0.000 0.262 290 V C 1.091 177.135 176.094 -0.084 0.000 1.047 290 V CA 0.006 62.245 62.300 -0.102 0.000 1.003 290 V CB -0.671 31.110 31.823 -0.071 0.000 1.037 290 V HN 0.727 nan 8.190 nan 0.000 0.480 291 I N 4.274 124.837 120.570 -0.012 0.000 3.427 291 I HA 0.702 4.901 4.170 0.049 0.000 0.288 291 I C 0.682 176.816 176.117 0.027 0.000 1.249 291 I CA 0.585 61.878 61.300 -0.012 0.000 1.421 291 I CB 0.053 38.043 38.000 -0.016 0.000 1.086 291 I HN 0.715 nan 8.210 nan 0.000 0.448 292 A N 1.056 123.944 122.820 0.112 0.000 2.610 292 A HA 0.745 5.094 4.320 0.049 0.000 0.291 292 A C -1.282 176.456 177.584 0.258 0.000 1.086 292 A CA -0.699 51.392 52.037 0.090 0.000 0.677 292 A CB 1.722 20.664 19.000 -0.098 0.000 1.278 292 A HN 0.169 nan 8.150 nan 0.000 0.414 293 K N 0.881 121.395 120.400 0.190 0.000 2.525 293 K HA 0.519 4.868 4.320 0.049 0.000 0.254 293 K C -1.673 175.010 176.600 0.139 0.000 0.934 293 K CA -0.430 55.984 56.287 0.211 0.000 0.802 293 K CB 1.741 34.337 32.500 0.161 0.000 1.295 293 K HN 0.710 nan 8.250 nan 0.000 0.433 294 K N 2.196 122.675 120.400 0.132 0.000 2.371 294 K HA 0.466 4.816 4.320 0.049 0.000 0.251 294 K C -1.086 175.578 176.600 0.107 0.000 0.934 294 K CA -0.986 55.358 56.287 0.095 0.000 0.798 294 K CB 2.451 35.001 32.500 0.083 0.000 1.204 294 K HN 0.225 nan 8.250 nan 0.000 0.427 295 V N 1.742 121.702 119.914 0.077 0.000 2.417 295 V HA 0.355 4.505 4.120 0.049 0.000 0.291 295 V C 0.415 176.436 176.094 -0.120 0.000 1.024 295 V CA -0.724 61.573 62.300 -0.004 0.000 0.861 295 V CB 1.245 33.108 31.823 0.068 0.000 0.985 295 V HN 0.994 nan 8.190 nan 0.000 0.436 312 Q N 1.443 121.238 119.800 -0.008 0.000 2.431 312 Q HA 0.293 4.663 4.340 0.049 0.000 0.349 312 Q C -0.235 175.640 176.000 -0.209 0.000 1.119 312 Q CA 1.375 57.085 55.803 -0.154 0.000 1.065 312 Q CB 0.145 28.806 28.738 -0.129 0.000 1.149 312 Q HN 0.423 nan 8.270 nan 0.000 0.403 313 S N 2.754 118.193 115.700 -0.435 0.000 2.570 313 S HA 0.754 5.254 4.470 0.049 0.000 0.286 313 S C -1.517 172.695 174.600 -0.648 0.000 1.099 313 S CA -0.596 57.389 58.200 -0.357 0.000 0.913 313 S CB 0.726 63.818 63.200 -0.181 0.000 1.085 313 S HN 0.514 nan 8.310 nan 0.000 0.480 314 F N 1.551 121.411 119.950 -0.149 0.000 2.563 314 F HA 0.593 5.150 4.527 0.049 0.000 0.316 314 F C -0.090 175.471 175.800 -0.399 0.000 1.076 314 F CA -0.879 56.920 58.000 -0.335 0.000 0.921 314 F CB 1.682 40.383 39.000 -0.497 0.000 1.209 314 F HN 0.218 nan 8.300 nan 0.000 0.462 315 M N 3.400 122.887 119.600 -0.187 0.000 2.167 315 M HA 0.431 4.940 4.480 0.049 0.000 0.333 315 M C -1.647 174.497 176.300 -0.259 0.000 1.030 315 M CA -0.489 54.737 55.300 -0.123 0.000 0.963 315 M CB 1.417 34.038 32.600 0.037 0.000 1.589 315 M HN 0.475 nan 8.290 nan 0.000 0.431 316 Y N 1.556 121.920 120.300 0.108 0.000 2.377 316 Y HA 0.535 5.115 4.550 0.050 0.000 0.339 316 Y C -0.961 174.910 175.900 -0.048 0.000 1.011 316 Y CA -0.794 57.354 58.100 0.079 0.000 1.093 316 Y CB 1.334 39.825 38.460 0.052 0.000 1.201 316 Y HN 0.442 nan 8.280 nan 0.000 0.455 317 Y N 1.980 122.430 120.300 0.251 0.000 2.352 317 Y HA 0.578 5.158 4.550 0.050 0.000 0.339 317 Y C -0.067 175.883 175.900 0.084 0.000 0.992 317 Y CA -1.247 56.950 58.100 0.161 0.000 1.100 317 Y CB 1.510 40.009 38.460 0.066 0.000 1.192 317 Y HN 0.391 nan 8.280 nan 0.000 0.458 318 V N -0.384 119.617 119.914 0.144 0.000 3.126 318 V HA 0.576 4.725 4.120 0.049 0.000 0.314 318 V C -0.259 175.837 176.094 0.004 0.000 1.138 318 V CA -1.227 61.107 62.300 0.058 0.000 1.034 318 V CB 2.197 34.054 31.823 0.058 0.000 1.075 318 V HN 0.766 nan 8.190 nan 0.000 0.442 319 N N -0.102 118.585 118.700 -0.023 0.000 2.455 319 N HA 0.335 5.105 4.740 0.049 0.000 0.258 319 N C -0.694 174.801 175.510 -0.025 0.000 1.158 319 N CA -0.096 52.907 53.050 -0.078 0.000 0.893 319 N CB -0.034 38.426 38.487 -0.044 0.000 1.173 319 N HN 0.830 nan 8.380 nan 0.000 0.503 320 D N -1.537 118.885 120.400 0.037 0.000 2.753 320 D HA 0.702 5.372 4.640 0.049 0.000 0.224 320 D C -0.553 175.876 176.300 0.215 0.000 1.213 320 D CA -0.422 53.656 54.000 0.130 0.000 0.833 320 D CB 2.064 42.953 40.800 0.147 0.000 1.607 320 D HN 0.208 nan 8.370 nan 0.000 0.463 321 G N -0.278 108.695 108.800 0.288 0.000 2.846 321 G HA2 0.355 4.345 3.960 0.049 0.000 0.299 321 G HA3 0.355 4.345 3.960 0.049 0.000 0.299 321 G C 0.676 175.761 174.900 0.310 0.000 1.242 321 G CA 0.001 45.246 45.100 0.242 0.000 0.800 321 G HN 0.686 nan 8.290 nan 0.000 0.538 322 V N -1.995 118.032 119.914 0.188 0.000 3.141 322 V HA 0.086 4.236 4.120 0.049 0.000 0.265 322 V C 1.782 177.879 176.094 0.004 0.000 1.126 322 V CA 1.492 63.838 62.300 0.077 0.000 1.141 322 V CB -1.136 30.638 31.823 -0.080 0.000 0.743 322 V HN 0.551 nan 8.190 nan 0.000 0.492 323 Y N 1.701 122.104 120.300 0.172 0.000 2.490 323 Y HA 0.461 5.041 4.550 0.050 0.000 0.285 323 Y C 2.265 178.281 175.900 0.193 0.000 1.117 323 Y CA 0.752 58.961 58.100 0.183 0.000 1.262 323 Y CB -0.096 38.524 38.460 0.267 0.000 1.043 323 Y HN 0.406 nan 8.280 nan 0.000 0.553 324 G N -1.139 107.855 108.800 0.323 0.000 3.329 324 G HA2 0.005 3.995 3.960 0.049 0.000 0.180 324 G HA3 0.005 3.995 3.960 0.049 0.000 0.180 324 G C 1.365 176.346 174.900 0.136 0.000 1.640 324 G CA 0.289 45.527 45.100 0.230 0.000 1.018 324 G HN 0.096 nan 8.290 nan 0.000 0.581 325 S N 0.134 115.862 115.700 0.045 0.000 2.419 325 S HA -0.021 4.479 4.470 0.049 0.000 0.233 325 S C 1.656 176.097 174.600 -0.265 0.000 1.016 325 S CA 0.995 59.127 58.200 -0.112 0.000 0.974 325 S CB -0.320 62.697 63.200 -0.304 0.000 0.786 325 S HN 0.345 nan 8.310 nan 0.000 0.492 326 F N 2.510 122.456 119.950 -0.007 0.000 2.731 326 F HA 0.128 4.692 4.527 0.062 0.000 0.304 326 F C 1.691 177.485 175.800 -0.011 0.000 1.133 326 F CA -0.196 57.774 58.000 -0.050 0.000 1.380 326 F CB -0.915 38.005 39.000 -0.133 0.000 1.079 326 F HN 0.275 nan 8.300 nan 0.000 0.550 327 N N 0.534 119.317 118.700 0.139 0.000 2.334 327 N HA -0.275 4.494 4.740 0.049 0.000 0.187 327 N C 1.753 177.378 175.510 0.191 0.000 1.016 327 N CA 1.611 54.758 53.050 0.162 0.000 0.879 327 N CB -1.001 37.596 38.487 0.184 0.000 0.965 327 N HN 0.420 nan 8.380 nan 0.000 0.438 328 C N -1.085 118.291 119.300 0.126 0.000 2.419 328 C HA 0.125 4.615 4.460 0.049 0.000 0.283 328 C C 2.367 177.412 174.990 0.091 0.000 1.373 328 C CA -0.238 58.847 59.018 0.112 0.000 1.781 328 C CB -1.637 26.158 27.740 0.091 0.000 1.886 328 C HN 0.518 nan 8.230 nan 0.000 0.520 329 I N 0.557 121.186 120.570 0.098 0.000 2.361 329 I HA -0.140 4.060 4.170 0.049 0.000 0.251 329 I C 2.407 178.524 176.117 -0.001 0.000 1.133 329 I CA 1.249 62.583 61.300 0.057 0.000 1.413 329 I CB -0.214 37.812 38.000 0.043 0.000 1.073 329 I HN 0.276 nan 8.210 nan 0.000 0.424 330 L N -1.412 119.786 121.223 -0.042 0.000 2.357 330 L HA -0.011 4.359 4.340 0.049 0.000 0.211 330 L C 1.980 178.710 176.870 -0.234 0.000 1.075 330 L CA 1.560 56.297 54.840 -0.171 0.000 0.830 330 L CB -1.231 40.644 42.059 -0.307 0.000 0.996 330 L HN 0.206 nan 8.230 nan 0.000 0.467 331 Y N -1.090 119.122 120.300 -0.147 0.000 2.497 331 Y HA 0.012 4.592 4.550 0.049 0.000 0.265 331 Y C 1.610 177.308 175.900 -0.336 0.000 1.111 331 Y CA 0.508 58.489 58.100 -0.199 0.000 1.288 331 Y CB 0.458 38.841 38.460 -0.128 0.000 1.082 331 Y HN 0.128 nan 8.280 nan 0.000 0.536 332 D N -1.916 118.383 120.400 -0.168 0.000 2.527 332 D HA 0.047 4.716 4.640 0.049 0.000 0.224 332 D C -0.203 175.980 176.300 -0.195 0.000 1.217 332 D CA 0.158 54.030 54.000 -0.213 0.000 0.819 332 D CB -0.060 40.714 40.800 -0.044 0.000 1.061 332 D HN 0.168 nan 8.370 nan 0.000 0.515 333 H N -0.948 118.139 119.070 0.030 0.000 2.690 333 H HA -0.189 4.396 4.556 0.049 0.000 0.309 333 H C 0.277 175.631 175.328 0.044 0.000 1.138 333 H CA 0.833 56.894 56.048 0.023 0.000 1.142 333 H CB -2.380 27.390 29.762 0.013 0.000 1.410 333 H HN 0.303 nan 8.280 nan 0.000 0.409 334 A N 0.761 123.655 122.820 0.122 0.000 2.445 334 A HA 0.497 4.847 4.320 0.049 0.000 0.242 334 A C 0.971 178.626 177.584 0.119 0.000 1.075 334 A CA 0.085 52.198 52.037 0.126 0.000 0.777 334 A CB 0.746 19.821 19.000 0.124 0.000 1.013 334 A HN 0.466 nan 8.150 nan 0.000 0.493 335 V N 1.145 121.131 119.914 0.121 0.000 2.448 335 V HA 0.723 4.873 4.120 0.049 0.000 0.295 335 V C -0.015 176.158 176.094 0.131 0.000 1.025 335 V CA -0.619 61.746 62.300 0.108 0.000 0.859 335 V CB 0.458 32.339 31.823 0.097 0.000 0.988 335 V HN 1.304 nan 8.190 nan 0.000 0.431 336 V N 2.323 122.319 119.914 0.137 0.000 2.919 336 V HA 0.860 5.010 4.120 0.049 0.000 0.316 336 V C -0.587 175.597 176.094 0.150 0.000 1.077 336 V CA -0.848 61.581 62.300 0.216 0.000 0.977 336 V CB 2.337 34.356 31.823 0.328 0.000 1.039 336 V HN 0.937 nan 8.190 nan 0.000 0.441 337 R N 2.953 123.535 120.500 0.136 0.000 2.483 337 R HA 0.548 4.917 4.340 0.049 0.000 0.303 337 R C -3.085 172.943 176.300 -0.454 0.000 0.987 337 R CA -1.931 54.036 56.100 -0.222 0.000 0.881 337 R CB 2.071 32.305 30.300 -0.110 0.000 1.177 337 R HN 0.662 nan 8.270 nan 0.000 0.451 338 P HA 0.259 nan 4.420 nan 0.000 0.281 338 P C -0.720 176.213 177.300 -0.612 0.000 1.252 338 P CA -0.593 61.893 63.100 -1.024 0.000 0.778 338 P CB 1.006 32.321 31.700 -0.642 0.000 0.895 339 L N 6.834 127.738 121.223 -0.532 0.000 2.319 339 L HA 0.461 4.831 4.340 0.049 0.000 0.281 339 L C -2.233 174.523 176.870 -0.190 0.000 1.005 339 L CA -2.098 52.592 54.840 -0.250 0.000 0.828 339 L CB 1.407 43.357 42.059 -0.183 0.000 1.227 339 L HN 0.218 nan 8.230 nan 0.000 0.415 340 P HA 0.053 nan 4.420 nan 0.000 0.268 340 P C -0.057 177.219 177.300 -0.040 0.000 1.204 340 P CA -0.353 62.702 63.100 -0.076 0.000 0.768 340 P CB 0.718 32.389 31.700 -0.049 0.000 0.842 341 Q N 3.996 123.795 119.800 -0.001 0.000 2.297 341 Q HA -0.084 4.286 4.340 0.049 0.000 0.204 341 Q C 0.286 176.293 176.000 0.012 0.000 0.962 341 Q CA 1.294 57.103 55.803 0.010 0.000 0.879 341 Q CB -0.437 28.322 28.738 0.035 0.000 0.947 341 Q HN 0.320 nan 8.270 nan 0.000 0.462 342 R N 2.013 122.525 120.500 0.020 0.000 2.522 342 R HA 0.067 4.436 4.340 0.049 0.000 0.284 342 R C -0.120 176.186 176.300 0.009 0.000 1.032 342 R CA 0.112 56.222 56.100 0.017 0.000 1.049 342 R CB 0.151 30.461 30.300 0.017 0.000 0.956 342 R HN 0.375 nan 8.270 nan 0.000 0.422 343 E N 4.950 125.155 120.200 0.009 0.000 2.413 343 E HA 0.044 4.423 4.350 0.049 0.000 0.263 343 E C -2.025 174.582 176.600 0.012 0.000 1.015 343 E CA -1.403 55.002 56.400 0.009 0.000 0.916 343 E CB 0.383 30.088 29.700 0.007 0.000 0.947 343 E HN 0.212 nan 8.360 nan 0.000 0.440 344 P HA 0.048 nan 4.420 nan 0.000 0.260 344 P C -1.039 176.269 177.300 0.014 0.000 1.185 344 P CA 0.207 63.317 63.100 0.016 0.000 0.763 344 P CB 0.288 31.998 31.700 0.016 0.000 0.776 345 I N 6.330 126.910 120.570 0.017 0.000 2.509 345 I HA 0.383 4.583 4.170 0.049 0.000 0.293 345 I C -2.257 173.869 176.117 0.014 0.000 1.020 345 I CA -3.122 58.188 61.300 0.016 0.000 1.088 345 I CB 1.516 39.527 38.000 0.018 0.000 1.267 345 I HN 0.188 nan 8.210 nan 0.000 0.430 346 P HA 0.099 nan 4.420 nan 0.000 0.261 346 P C -0.124 177.180 177.300 0.007 0.000 1.165 346 P CA 0.768 63.873 63.100 0.007 0.000 0.759 346 P CB 0.256 31.960 31.700 0.007 0.000 0.772 347 N N -1.147 117.553 118.700 0.000 0.000 2.980 347 N HA -0.112 4.658 4.740 0.049 0.000 0.213 347 N C 0.123 175.626 175.510 -0.010 0.000 0.892 347 N CA 0.850 53.896 53.050 -0.005 0.000 1.025 347 N CB -1.095 37.391 38.487 -0.000 0.000 1.030 347 N HN 0.630 nan 8.380 nan 0.000 0.585 348 E N 2.621 122.819 120.200 -0.002 0.000 2.568 348 E HA -0.046 4.334 4.350 0.049 0.000 0.262 348 E C 0.381 176.963 176.600 -0.030 0.000 0.961 348 E CA 0.559 56.962 56.400 0.004 0.000 0.945 348 E CB 0.700 30.413 29.700 0.022 0.000 0.924 348 E HN 0.059 nan 8.360 nan 0.000 0.467 349 K N 2.576 122.946 120.400 -0.049 0.000 2.258 349 K HA 0.233 4.583 4.320 0.049 0.000 0.264 349 K C -0.601 175.863 176.600 -0.227 0.000 1.007 349 K CA -0.675 55.505 56.287 -0.179 0.000 0.941 349 K CB 0.396 32.742 32.500 -0.256 0.000 0.966 349 K HN 0.452 nan 8.250 nan 0.000 0.480 350 L N 3.814 124.847 121.223 -0.317 0.000 2.410 350 L HA 0.392 4.761 4.340 0.049 0.000 0.270 350 L C -1.337 175.502 176.870 -0.050 0.000 0.983 350 L CA -0.504 54.284 54.840 -0.086 0.000 0.822 350 L CB 1.296 43.367 42.059 0.021 0.000 1.285 350 L HN 0.486 nan 8.230 nan 0.000 0.409 351 Y N 3.125 123.654 120.300 0.382 0.000 2.499 351 Y HA 0.573 5.152 4.550 0.049 0.000 0.347 351 Y C -2.123 173.887 175.900 0.183 0.000 0.987 351 Y CA -2.798 55.513 58.100 0.351 0.000 1.044 351 Y CB 1.370 40.048 38.460 0.364 0.000 1.245 351 Y HN 0.438 nan 8.280 nan 0.000 0.461 352 P HA 0.085 nan 4.420 nan 0.000 0.262 352 P C -0.937 176.340 177.300 -0.038 0.000 1.199 352 P CA 0.227 63.185 63.100 -0.237 0.000 0.763 352 P CB 0.590 32.235 31.700 -0.090 0.000 0.790 353 S N 1.481 117.150 115.700 -0.053 0.000 2.541 353 S HA 0.613 5.112 4.470 0.049 0.000 0.280 353 S C -0.393 174.219 174.600 0.021 0.000 1.112 353 S CA -0.715 57.529 58.200 0.073 0.000 0.925 353 S CB 1.544 64.918 63.200 0.291 0.000 1.067 353 S HN 0.497 nan 8.310 nan 0.000 0.479 354 S N 0.445 116.148 115.700 0.005 0.000 2.621 354 S HA 0.850 5.349 4.470 0.049 0.000 0.302 354 S C -0.524 174.004 174.600 -0.121 0.000 1.093 354 S CA -0.890 57.241 58.200 -0.116 0.000 1.017 354 S CB 1.595 64.698 63.200 -0.163 0.000 1.077 354 S HN 1.135 nan 8.310 nan 0.000 0.517 355 V N 1.437 121.145 119.914 -0.343 0.000 2.638 355 V HA 0.815 4.965 4.120 0.049 0.000 0.306 355 V C -2.226 173.573 176.094 -0.491 0.000 1.052 355 V CA -0.712 61.459 62.300 -0.215 0.000 0.885 355 V CB 0.959 32.780 31.823 -0.003 0.000 0.999 355 V HN 0.984 nan 8.190 nan 0.000 0.424 356 W N 3.391 124.521 121.300 -0.284 0.000 2.761 356 W HA 0.823 5.515 4.660 0.052 0.000 0.340 356 W C 0.734 177.157 176.519 -0.160 0.000 1.072 356 W CA -0.164 57.016 57.345 -0.274 0.000 1.215 356 W CB 2.076 31.247 29.460 -0.482 0.000 1.420 356 W HN 0.961 nan 8.180 nan 0.000 0.519 357 G N 1.737 110.620 108.800 0.138 0.000 2.653 357 G HA2 0.312 4.302 3.960 0.049 0.000 0.265 357 G HA3 0.312 4.302 3.960 0.049 0.000 0.265 357 G C -1.746 173.242 174.900 0.146 0.000 1.237 357 G CA -0.863 44.302 45.100 0.107 0.000 0.946 357 G HN 0.333 nan 8.290 nan 0.000 0.522 358 P HA 0.088 nan 4.420 nan 0.000 0.245 358 P C 0.909 178.152 177.300 -0.096 0.000 1.203 358 P CA 0.382 63.348 63.100 -0.223 0.000 0.792 358 P CB 0.334 31.502 31.700 -0.888 0.000 0.997 359 T N 0.580 115.202 114.554 0.115 0.000 2.766 359 T HA 0.074 4.454 4.350 0.049 0.000 0.295 359 T C 1.656 176.510 174.700 0.257 0.000 1.024 359 T CA -0.080 62.204 62.100 0.307 0.000 1.018 359 T CB 0.438 69.552 68.868 0.410 0.000 1.002 359 T HN 0.183 nan 8.240 nan 0.000 0.532 360 C N -0.000 119.427 119.300 0.212 0.000 2.419 360 C HA 0.019 4.508 4.460 0.049 0.000 0.281 360 C C 1.088 176.195 174.990 0.196 0.000 1.336 360 C CA -0.418 58.693 59.018 0.156 0.000 1.770 360 C CB -1.032 26.768 27.740 0.100 0.000 1.929 360 C HN 0.746 nan 8.230 nan 0.000 0.509 361 D N 1.372 121.949 120.400 0.295 0.000 2.371 361 D HA 0.299 4.969 4.640 0.049 0.000 0.256 361 D C 1.442 177.903 176.300 0.267 0.000 1.193 361 D CA 0.792 54.973 54.000 0.302 0.000 0.881 361 D CB 1.223 42.282 40.800 0.433 0.000 1.143 361 D HN 0.363 nan 8.370 nan 0.000 0.473 362 G N 3.324 112.246 108.800 0.202 0.000 2.479 362 G HA2 -0.195 3.795 3.960 0.049 0.000 0.220 362 G HA3 -0.195 3.795 3.960 0.049 0.000 0.220 362 G C 1.165 176.237 174.900 0.287 0.000 1.115 362 G CA 0.239 45.462 45.100 0.205 0.000 0.757 362 G HN 0.486 nan 8.290 nan 0.000 0.560 363 L N 0.560 121.916 121.223 0.222 0.000 2.592 363 L HA 0.252 4.621 4.340 0.049 0.000 0.227 363 L C 0.519 177.475 176.870 0.143 0.000 1.127 363 L CA -0.377 54.557 54.840 0.157 0.000 0.884 363 L CB 0.221 42.325 42.059 0.076 0.000 1.065 363 L HN 0.041 nan 8.230 nan 0.000 0.457 364 D N 1.283 121.832 120.400 0.249 0.000 2.498 364 D HA 0.065 4.735 4.640 0.049 0.000 0.229 364 D C -0.046 176.385 176.300 0.218 0.000 1.188 364 D CA 0.286 54.427 54.000 0.235 0.000 1.028 364 D CB 0.049 41.073 40.800 0.372 0.000 1.087 364 D HN 0.250 nan 8.370 nan 0.000 0.510 365 Q N 2.864 122.652 119.800 -0.020 0.000 2.323 365 Q HA 0.382 4.752 4.340 0.049 0.000 0.271 365 Q C 0.043 175.809 176.000 -0.390 0.000 1.048 365 Q CA -0.670 54.920 55.803 -0.354 0.000 0.792 365 Q CB 1.590 29.921 28.738 -0.678 0.000 1.280 365 Q HN 0.345 nan 8.270 nan 0.000 0.441 366 I N 2.130 122.407 120.570 -0.489 0.000 2.810 366 I HA 0.172 4.372 4.170 0.049 0.000 0.262 366 I C -0.082 175.810 176.117 -0.374 0.000 1.131 366 I CA 0.304 61.306 61.300 -0.496 0.000 1.453 366 I CB 1.257 38.801 38.000 -0.759 0.000 1.161 366 I HN 0.307 nan 8.210 nan 0.000 0.444 367 V N 0.801 120.484 119.914 -0.385 0.000 2.686 367 V HA 0.210 4.360 4.120 0.049 0.000 0.306 367 V C 0.450 176.357 176.094 -0.311 0.000 1.065 367 V CA -0.495 61.657 62.300 -0.246 0.000 0.894 367 V CB 2.474 34.204 31.823 -0.155 0.000 1.004 367 V HN 0.081 nan 8.190 nan 0.000 0.424 368 E N 3.329 123.398 120.200 -0.218 0.000 2.201 368 E HA 0.210 4.590 4.350 0.049 0.000 0.193 368 E C 0.658 177.178 176.600 -0.132 0.000 0.957 368 E CA 0.313 56.576 56.400 -0.229 0.000 0.858 368 E CB 0.573 30.174 29.700 -0.164 0.000 0.816 368 E HN 0.485 nan 8.360 nan 0.000 0.475 369 R N -0.049 120.409 120.500 -0.069 0.000 2.695 369 R HA 0.170 4.540 4.340 0.049 0.000 0.288 369 R C -1.984 174.281 176.300 -0.059 0.000 1.344 369 R CA -0.304 55.745 56.100 -0.086 0.000 1.005 369 R CB 0.657 30.905 30.300 -0.087 0.000 1.233 369 R HN -0.068 nan 8.270 nan 0.000 0.442 370 Y N 2.193 122.366 120.300 -0.213 0.000 2.499 370 Y HA 0.394 4.975 4.550 0.053 0.000 0.347 370 Y C -1.309 174.417 175.900 -0.290 0.000 0.987 370 Y CA -0.836 57.163 58.100 -0.167 0.000 1.044 370 Y CB 1.472 39.901 38.460 -0.050 0.000 1.245 370 Y HN 0.408 nan 8.280 nan 0.000 0.461 371 Y N 5.545 125.688 120.300 -0.263 0.000 2.404 371 Y HA 0.496 5.076 4.550 0.049 0.000 0.344 371 Y C -0.492 175.464 175.900 0.093 0.000 0.995 371 Y CA 0.010 58.074 58.100 -0.060 0.000 1.201 371 Y CB 0.541 38.910 38.460 -0.151 0.000 1.151 371 Y HN 0.327 nan 8.280 nan 0.000 0.517 372 L N 6.069 127.481 121.223 0.316 0.000 2.350 372 L HA 0.562 4.931 4.340 0.049 0.000 0.260 372 L C -2.247 174.810 176.870 0.313 0.000 1.015 372 L CA -2.443 52.575 54.840 0.297 0.000 0.821 372 L CB 2.748 44.983 42.059 0.292 0.000 1.370 372 L HN 0.372 nan 8.230 nan 0.000 0.416 373 P HA -0.019 nan 4.420 nan 0.000 0.274 373 P C -1.051 176.432 177.300 0.305 0.000 1.264 373 P CA -0.239 63.003 63.100 0.238 0.000 0.795 373 P CB 0.484 32.256 31.700 0.119 0.000 1.064 374 E N 0.196 120.565 120.200 0.282 0.000 2.313 374 E HA 0.292 4.671 4.350 0.049 0.000 0.276 374 E C -0.523 176.018 176.600 -0.099 0.000 1.031 374 E CA -0.415 55.976 56.400 -0.015 0.000 0.857 374 E CB 0.291 29.900 29.700 -0.152 0.000 1.040 374 E HN 0.196 nan 8.360 nan 0.000 0.408 375 M N 2.394 121.882 119.600 -0.187 0.000 2.716 375 M HA 0.369 4.878 4.480 0.049 0.000 0.307 375 M C -0.600 175.610 176.300 -0.149 0.000 1.223 375 M CA -1.022 54.133 55.300 -0.242 0.000 0.871 375 M CB 1.887 34.105 32.600 -0.637 0.000 1.739 375 M HN 0.534 nan 8.290 nan 0.000 0.475 376 Q N 0.849 120.577 119.800 -0.120 0.000 2.377 376 Q HA 0.524 4.893 4.340 0.049 0.000 0.271 376 Q C -0.857 175.106 176.000 -0.063 0.000 1.077 376 Q CA -0.872 54.892 55.803 -0.064 0.000 0.820 376 Q CB 2.393 31.103 28.738 -0.046 0.000 1.347 376 Q HN 0.518 nan 8.270 nan 0.000 0.444 377 V N 1.538 121.438 119.914 -0.024 0.000 2.584 377 V HA 0.156 4.305 4.120 0.049 0.000 0.303 377 V C 1.403 177.450 176.094 -0.079 0.000 1.035 377 V CA 2.260 64.539 62.300 -0.035 0.000 1.172 377 V CB -0.004 31.811 31.823 -0.013 0.000 0.896 377 V HN 1.085 nan 8.190 nan 0.000 0.486 378 G N 3.408 112.121 108.800 -0.146 0.000 2.194 378 G HA2 -0.176 3.813 3.960 0.049 0.000 0.236 378 G HA3 -0.176 3.813 3.960 0.049 0.000 0.236 378 G C 0.095 174.841 174.900 -0.258 0.000 0.987 378 G CA 0.175 45.154 45.100 -0.202 0.000 0.635 378 G HN 0.655 nan 8.290 nan 0.000 0.520 379 E N -1.192 118.888 120.200 -0.200 0.000 2.385 379 E HA 0.528 4.908 4.350 0.049 0.000 0.254 379 E C -0.416 176.022 176.600 -0.269 0.000 1.228 379 E CA -0.520 55.796 56.400 -0.140 0.000 0.956 379 E CB 0.602 30.263 29.700 -0.066 0.000 1.116 379 E HN 0.320 nan 8.360 nan 0.000 0.507 380 W N 0.477 121.744 121.300 -0.054 0.000 2.736 380 W HA 0.459 5.148 4.660 0.049 0.000 0.335 380 W C -0.932 175.529 176.519 -0.096 0.000 1.059 380 W CA -0.450 56.864 57.345 -0.052 0.000 1.226 380 W CB 0.934 30.375 29.460 -0.032 0.000 1.416 380 W HN 0.185 nan 8.180 nan 0.000 0.505 381 L N 3.664 124.974 121.223 0.145 0.000 2.346 381 L HA 0.614 4.984 4.340 0.049 0.000 0.276 381 L C -0.454 176.401 176.870 -0.024 0.000 1.006 381 L CA -0.942 53.880 54.840 -0.030 0.000 0.817 381 L CB 1.194 43.186 42.059 -0.111 0.000 1.272 381 L HN 0.220 nan 8.230 nan 0.000 0.421 382 L N 2.373 123.470 121.223 -0.209 0.000 2.334 382 L HA 0.593 4.963 4.340 0.049 0.000 0.273 382 L C -1.295 175.369 176.870 -0.343 0.000 1.013 382 L CA -0.477 54.283 54.840 -0.133 0.000 0.816 382 L CB 1.730 43.731 42.059 -0.096 0.000 1.278 382 L HN 0.342 nan 8.230 nan 0.000 0.431 383 F N 0.119 120.079 119.950 0.016 0.000 2.579 383 F HA 0.383 4.933 4.527 0.039 0.000 0.325 383 F C 0.221 176.057 175.800 0.060 0.000 1.162 383 F CA -0.647 57.389 58.000 0.059 0.000 0.946 383 F CB 1.625 40.720 39.000 0.158 0.000 1.211 383 F HN 0.419 nan 8.300 nan 0.000 0.447 384 E N 1.544 121.858 120.200 0.191 0.000 2.314 384 E HA 0.232 4.612 4.350 0.049 0.000 0.262 384 E C -0.772 175.934 176.600 0.178 0.000 1.093 384 E CA -0.515 55.977 56.400 0.153 0.000 0.908 384 E CB 0.501 30.258 29.700 0.094 0.000 1.091 384 E HN 0.496 nan 8.360 nan 0.000 0.425 385 D N 1.149 121.644 120.400 0.159 0.000 2.718 385 D HA -0.165 4.505 4.640 0.049 0.000 0.242 385 D C -0.306 176.083 176.300 0.148 0.000 1.123 385 D CA 0.647 54.732 54.000 0.141 0.000 0.690 385 D CB -0.418 40.454 40.800 0.121 0.000 1.059 385 D HN 0.344 nan 8.370 nan 0.000 0.429 386 M N -0.819 118.892 119.600 0.184 0.000 2.692 386 M HA 0.240 4.750 4.480 0.049 0.000 0.372 386 M C 1.751 178.076 176.300 0.042 0.000 1.192 386 M CA 0.126 55.522 55.300 0.159 0.000 0.928 386 M CB 0.719 33.467 32.600 0.247 0.000 1.366 386 M HN 0.145 nan 8.290 nan 0.000 0.517 387 G N 0.270 109.039 108.800 -0.052 0.000 2.744 387 G HA2 0.336 4.326 3.960 0.049 0.000 0.211 387 G HA3 0.336 4.326 3.960 0.049 0.000 0.211 387 G C 0.456 175.095 174.900 -0.435 0.000 1.146 387 G CA 0.212 45.055 45.100 -0.429 0.000 0.787 387 G HN 0.473 nan 8.290 nan 0.000 0.534 388 A N -0.426 122.265 122.820 -0.214 0.000 2.288 388 A HA 0.635 4.985 4.320 0.049 0.000 0.320 388 A C -0.204 177.283 177.584 -0.162 0.000 1.217 388 A CA -0.801 51.089 52.037 -0.244 0.000 0.840 388 A CB 0.183 19.160 19.000 -0.039 0.000 1.179 388 A HN 0.693 nan 8.150 nan 0.000 0.504 389 Y N 1.183 121.418 120.300 -0.108 0.000 3.589 389 Y HA -0.330 4.260 4.550 0.068 0.000 0.218 389 Y C 1.532 177.365 175.900 -0.111 0.000 1.234 389 Y CA 1.203 59.242 58.100 -0.102 0.000 1.576 389 Y CB -2.359 36.065 38.460 -0.061 0.000 1.487 389 Y HN 0.920 nan 8.280 nan 0.000 0.616 390 T N -5.436 109.047 114.554 -0.118 0.000 3.393 390 T HA 0.072 4.452 4.350 0.049 0.000 0.231 390 T C 1.675 176.315 174.700 -0.099 0.000 0.983 390 T CA 0.580 62.625 62.100 -0.092 0.000 1.272 390 T CB -0.863 67.939 68.868 -0.109 0.000 1.214 390 T HN 0.389 nan 8.240 nan 0.000 0.368 391 V N 2.865 122.661 119.914 -0.197 0.000 2.324 391 V HA -0.153 3.997 4.120 0.049 0.000 0.250 391 V C 2.747 178.776 176.094 -0.107 0.000 1.060 391 V CA 1.984 64.197 62.300 -0.145 0.000 1.042 391 V CB -1.976 29.683 31.823 -0.272 0.000 0.650 391 V HN 0.574 nan 8.190 nan 0.000 0.450 392 V N -0.208 119.618 119.914 -0.146 0.000 2.594 392 V HA 0.124 4.274 4.120 0.049 0.000 0.253 392 V C 2.263 178.301 176.094 -0.093 0.000 1.069 392 V CA 1.933 64.160 62.300 -0.121 0.000 1.082 392 V CB -1.551 30.185 31.823 -0.145 0.000 0.680 392 V HN 0.618 nan 8.190 nan 0.000 0.469 393 G N 0.970 109.717 108.800 -0.089 0.000 3.434 393 G HA2 0.232 4.222 3.960 0.049 0.000 0.258 393 G HA3 0.232 4.222 3.960 0.049 0.000 0.258 393 G C 0.598 175.475 174.900 -0.040 0.000 1.128 393 G CA 0.527 45.549 45.100 -0.130 0.000 0.792 393 G HN 0.698 nan 8.290 nan 0.000 0.539 394 T N -0.683 113.880 114.554 0.015 0.000 2.899 394 T HA 0.538 4.918 4.350 0.049 0.000 0.295 394 T C 0.474 175.244 174.700 0.117 0.000 1.033 394 T CA 0.159 62.313 62.100 0.089 0.000 1.084 394 T CB 1.745 70.678 68.868 0.107 0.000 0.979 394 T HN 0.384 nan 8.240 nan 0.000 0.532 395 S N 0.523 116.339 115.700 0.192 0.000 2.709 395 S HA 0.588 5.087 4.470 0.049 0.000 0.302 395 S C 0.415 175.156 174.600 0.235 0.000 1.127 395 S CA -0.378 57.949 58.200 0.210 0.000 0.905 395 S CB 1.505 64.869 63.200 0.272 0.000 1.151 395 S HN 1.116 nan 8.310 nan 0.000 0.510 396 S N 0.224 116.045 115.700 0.201 0.000 2.561 396 S HA 0.306 4.806 4.470 0.049 0.000 0.245 396 S C -0.124 174.568 174.600 0.153 0.000 1.001 396 S CA -0.596 57.705 58.200 0.168 0.000 1.002 396 S CB -0.968 62.289 63.200 0.094 0.000 0.805 396 S HN 0.618 nan 8.310 nan 0.000 0.458 397 F N 3.588 123.571 119.950 0.055 0.000 2.579 397 F HA 0.004 4.560 4.527 0.049 0.000 0.397 397 F C 1.152 176.912 175.800 -0.067 0.000 1.027 397 F CA 0.799 58.753 58.000 -0.076 0.000 1.217 397 F CB -0.681 38.121 39.000 -0.331 0.000 0.986 397 F HN 0.627 nan 8.300 nan 0.000 0.551 398 N N 2.704 120.891 118.700 -0.854 0.000 2.878 398 N HA -0.212 4.558 4.740 0.049 0.000 0.247 398 N C 0.782 175.911 175.510 -0.635 0.000 1.021 398 N CA 0.622 53.211 53.050 -0.768 0.000 0.873 398 N CB -1.290 36.864 38.487 -0.555 0.000 1.128 398 N HN 1.345 nan 8.380 nan 0.000 0.571 399 G N -1.400 107.138 108.800 -0.436 0.000 2.157 399 G HA2 -0.315 3.674 3.960 0.049 0.000 0.248 399 G HA3 -0.315 3.674 3.960 0.049 0.000 0.248 399 G C 0.078 174.759 174.900 -0.365 0.000 0.979 399 G CA 0.236 45.113 45.100 -0.370 0.000 0.650 399 G HN 0.369 nan 8.290 nan 0.000 0.529 400 F N 1.596 121.542 119.950 -0.006 0.000 2.429 400 F HA 0.477 5.034 4.527 0.050 0.000 0.348 400 F C 1.101 176.943 175.800 0.070 0.000 1.109 400 F CA -0.373 57.653 58.000 0.043 0.000 1.232 400 F CB 0.823 39.867 39.000 0.073 0.000 1.157 400 F HN 0.033 nan 8.300 nan 0.000 0.564 401 Q N 1.667 121.622 119.800 0.258 0.000 2.222 401 Q HA 0.317 4.687 4.340 0.049 0.000 0.252 401 Q C -0.277 175.841 176.000 0.198 0.000 0.926 401 Q CA -0.740 55.174 55.803 0.185 0.000 0.899 401 Q CB 1.544 30.367 28.738 0.142 0.000 1.250 401 Q HN 0.716 nan 8.270 nan 0.000 0.441 402 S N 1.065 116.870 115.700 0.175 0.000 2.593 402 S HA 0.397 4.897 4.470 0.049 0.000 0.269 402 S C -2.250 172.463 174.600 0.188 0.000 1.334 402 S CA -1.037 57.272 58.200 0.182 0.000 1.015 402 S CB -0.155 63.148 63.200 0.172 0.000 0.912 402 S HN 0.305 nan 8.310 nan 0.000 0.541 403 P HA 0.221 nan 4.420 nan 0.000 0.271 403 P C -0.189 177.269 177.300 0.263 0.000 1.216 403 P CA -0.043 63.184 63.100 0.212 0.000 0.771 403 P CB 0.201 31.938 31.700 0.062 0.000 0.864 404 T N 3.166 117.849 114.554 0.214 0.000 2.903 404 T HA 0.200 4.580 4.350 0.049 0.000 0.314 404 T C 0.666 175.424 174.700 0.097 0.000 1.078 404 T CA 0.206 62.357 62.100 0.084 0.000 1.114 404 T CB 0.088 68.916 68.868 -0.066 0.000 0.987 404 T HN 0.184 nan 8.240 nan 0.000 0.548 405 I N 1.865 122.373 120.570 -0.103 0.000 2.354 405 I HA 0.375 4.574 4.170 0.049 0.000 0.292 405 I C -0.816 174.924 176.117 -0.629 0.000 0.989 405 I CA -0.690 60.493 61.300 -0.194 0.000 1.188 405 I CB 0.904 38.778 38.000 -0.210 0.000 1.342 405 I HN 0.571 nan 8.210 nan 0.000 0.457 406 Y N 4.945 125.054 120.300 -0.319 0.000 2.468 406 Y HA 0.532 5.109 4.550 0.045 0.000 0.342 406 Y C -0.876 174.720 175.900 -0.507 0.000 1.021 406 Y CA -0.643 57.241 58.100 -0.360 0.000 1.079 406 Y CB 1.559 39.929 38.460 -0.150 0.000 1.226 406 Y HN 0.321 nan 8.280 nan 0.000 0.460 407 Y N 1.310 121.666 120.300 0.094 0.000 2.341 407 Y HA 0.572 5.146 4.550 0.039 0.000 0.338 407 Y C -0.328 175.571 175.900 -0.000 0.000 0.965 407 Y CA -1.030 57.067 58.100 -0.006 0.000 1.108 407 Y CB 1.810 40.256 38.460 -0.023 0.000 1.180 407 Y HN 0.383 nan 8.280 nan 0.000 0.458 408 V N 4.491 124.468 119.914 0.105 0.000 2.769 408 V HA 0.668 4.818 4.120 0.049 0.000 0.312 408 V C -1.278 174.846 176.094 0.050 0.000 1.058 408 V CA -0.862 61.476 62.300 0.063 0.000 0.952 408 V CB 2.131 33.970 31.823 0.026 0.000 1.019 408 V HN 0.555 nan 8.190 nan 0.000 0.445 409 V N 6.100 126.033 119.914 0.032 0.000 2.311 409 V HA 0.534 4.683 4.120 0.049 0.000 0.275 409 V C 0.560 176.661 176.094 0.012 0.000 1.022 409 V CA 0.113 62.423 62.300 0.018 0.000 0.830 409 V CB 1.172 33.000 31.823 0.008 0.000 1.012 409 V HN 1.117 nan 8.190 nan 0.000 0.452 410 S N 0.000 115.707 115.700 0.012 0.000 2.498 410 S HA 0.000 4.500 4.470 0.049 0.000 0.327 410 S CA 0.000 58.207 58.200 0.011 0.000 1.107 410 S CB 0.000 63.208 63.200 0.013 0.000 0.593 410 S HN 0.000 nan 8.310 nan 0.000 0.517