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 3kiw_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.315 177.300 0.025 0.000 1.155 2 P CA 0.000 63.114 63.100 0.023 0.000 0.800 2 P CB 0.000 31.721 31.700 0.034 0.000 0.726 3 L N 2.785 124.015 121.223 0.011 0.000 2.869 3 L HA 0.427 4.767 4.340 0.000 0.000 0.320 3 L C -1.528 175.325 176.870 -0.028 0.000 1.306 3 L CA 0.324 55.168 54.840 0.006 0.000 0.731 3 L CB 0.347 42.409 42.059 0.004 0.000 1.123 3 L HN 0.503 nan 8.230 nan 0.000 0.553 4 D N -0.504 119.872 120.400 -0.041 0.000 2.527 4 D HA 0.254 4.894 4.640 0.000 0.000 0.191 4 D C -1.416 174.836 176.300 -0.080 0.000 0.915 4 D CA -0.245 53.696 54.000 -0.099 0.000 0.963 4 D CB 0.106 40.843 40.800 -0.106 0.000 4.192 4 D HN -0.062 nan 8.370 nan 0.000 0.471 5 V N -0.215 119.628 119.914 -0.119 0.000 3.156 5 V HA 0.875 4.995 4.120 0.000 0.000 0.310 5 V C 2.005 178.064 176.094 -0.058 0.000 1.234 5 V CA -0.434 61.832 62.300 -0.056 0.000 1.065 5 V CB 0.502 32.330 31.823 0.008 0.000 1.088 5 V HN 0.883 nan 8.190 nan 0.000 0.451 6 A N -0.020 122.796 122.820 -0.007 0.000 1.859 6 A HA -0.168 4.152 4.320 0.000 0.000 0.218 6 A C 1.900 179.500 177.584 0.027 0.000 1.242 6 A CA 2.693 54.737 52.037 0.012 0.000 0.661 6 A CB -1.081 17.936 19.000 0.029 0.000 0.842 6 A HN 0.833 nan 8.150 nan 0.000 0.455 7 L N -0.643 120.621 121.223 0.069 0.000 2.013 7 L HA -0.272 4.068 4.340 0.000 0.000 0.212 7 L C 2.662 179.517 176.870 -0.025 0.000 1.073 7 L CA 2.208 57.129 54.840 0.134 0.000 0.753 7 L CB -0.568 41.674 42.059 0.304 0.000 0.890 7 L HN 0.604 nan 8.230 nan 0.000 0.432 8 K N 0.367 120.586 120.400 -0.301 0.000 2.074 8 K HA -0.273 4.047 4.320 0.000 0.000 0.209 8 K C 2.312 178.809 176.600 -0.172 0.000 1.048 8 K CA 1.892 57.767 56.287 -0.686 0.000 0.926 8 K CB -0.074 32.017 32.500 -0.682 0.000 0.713 8 K HN 0.160 nan 8.250 nan 0.000 0.444 9 R N 0.711 121.163 120.500 -0.080 0.000 2.048 9 R HA 0.012 4.352 4.340 0.000 0.000 0.224 9 R C 0.997 177.358 176.300 0.102 0.000 1.163 9 R CA 1.175 57.271 56.100 -0.007 0.000 0.956 9 R CB 0.003 30.276 30.300 -0.045 0.000 0.849 9 R HN 0.021 nan 8.270 nan 0.000 0.435 10 K N 0.364 120.813 120.400 0.083 0.000 2.809 10 K HA -0.165 4.155 4.320 0.000 0.000 0.224 10 K C 0.325 177.028 176.600 0.172 0.000 0.946 10 K CA 0.508 56.856 56.287 0.102 0.000 1.059 10 K CB -0.074 32.477 32.500 0.085 0.000 0.877 10 K HN 0.387 nan 8.250 nan 0.000 0.478 11 Y N -1.422 118.925 120.300 0.079 0.000 2.886 11 Y HA -0.002 4.548 4.550 0.000 0.000 0.244 11 Y C 1.561 177.493 175.900 0.052 0.000 1.017 11 Y CA 0.239 58.378 58.100 0.064 0.000 1.389 11 Y CB -0.070 38.394 38.460 0.007 0.000 1.477 11 Y HN -0.055 nan 8.280 nan 0.000 0.466 12 Y N 2.450 122.612 120.300 -0.230 0.000 2.151 12 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 12 Y C 2.517 178.277 175.900 -0.232 0.000 1.166 12 Y CA 2.196 60.119 58.100 -0.294 0.000 1.163 12 Y CB -0.445 37.967 38.460 -0.080 0.000 0.974 12 Y HN 0.484 nan 8.280 nan 0.000 0.511 13 E N -0.435 119.782 120.200 0.028 0.000 2.102 13 E HA -0.085 4.265 4.350 0.000 0.000 0.190 13 E C 1.529 178.108 176.600 -0.036 0.000 0.971 13 E CA 1.116 57.512 56.400 -0.007 0.000 0.821 13 E CB -0.356 29.351 29.700 0.011 0.000 0.777 13 E HN 0.538 nan 8.360 nan 0.000 0.460 14 E N 1.318 121.500 120.200 -0.031 0.000 2.024 14 E HA -0.060 4.290 4.350 0.000 0.000 0.190 14 E C 2.456 179.030 176.600 -0.044 0.000 0.974 14 E CA 1.079 57.468 56.400 -0.018 0.000 0.810 14 E CB 0.068 29.779 29.700 0.019 0.000 0.775 14 E HN 0.065 nan 8.360 nan 0.000 0.453 15 V N 1.898 121.769 119.914 -0.072 0.000 2.261 15 V HA -0.237 3.883 4.120 0.000 0.000 0.246 15 V C 2.317 178.308 176.094 -0.171 0.000 1.047 15 V CA 1.443 63.694 62.300 -0.082 0.000 1.015 15 V CB -0.706 31.104 31.823 -0.022 0.000 0.642 15 V HN 0.173 nan 8.190 nan 0.000 0.446 16 R N 0.719 120.979 120.500 -0.400 0.000 2.154 16 R HA -0.173 4.167 4.340 0.000 0.000 0.236 16 R C 0.543 176.780 176.300 -0.104 0.000 1.121 16 R CA 2.722 58.618 56.100 -0.339 0.000 0.915 16 R CB -2.393 27.665 30.300 -0.403 0.000 0.856 16 R HN 0.492 nan 8.270 nan 0.000 0.431 17 P HA -0.119 nan 4.420 nan 0.000 0.217 17 P C 1.004 178.305 177.300 0.002 0.000 1.151 17 P CA 1.135 64.221 63.100 -0.023 0.000 0.828 17 P CB -0.070 31.611 31.700 -0.032 0.000 0.788 18 E N 0.106 120.304 120.200 -0.003 0.000 2.284 18 E HA -0.174 4.176 4.350 0.000 0.000 0.200 18 E C 1.919 178.552 176.600 0.054 0.000 1.008 18 E CA 1.176 57.584 56.400 0.014 0.000 0.829 18 E CB -0.924 28.790 29.700 0.024 0.000 0.744 18 E HN 0.257 nan 8.360 nan 0.000 0.491 19 L N -0.804 120.492 121.223 0.121 0.000 2.262 19 L HA 0.114 4.454 4.340 0.000 0.000 0.197 19 L C 2.280 179.242 176.870 0.154 0.000 1.073 19 L CA 0.430 55.444 54.840 0.289 0.000 0.800 19 L CB -0.295 42.029 42.059 0.441 0.000 0.987 19 L HN 0.092 nan 8.230 nan 0.000 0.470 20 I N 0.173 120.835 120.570 0.153 0.000 2.623 20 I HA -0.299 3.871 4.170 0.000 0.000 0.261 20 I C 2.664 178.726 176.117 -0.092 0.000 1.204 20 I CA 1.247 62.570 61.300 0.038 0.000 1.444 20 I CB -0.388 37.666 38.000 0.090 0.000 1.094 20 I HN 0.326 nan 8.210 nan 0.000 0.451 21 R N 0.627 121.090 120.500 -0.063 0.000 2.175 21 R HA 0.039 4.379 4.340 0.000 0.000 0.202 21 R C 2.352 178.564 176.300 -0.146 0.000 1.018 21 R CA 0.136 56.183 56.100 -0.088 0.000 1.029 21 R CB 0.105 30.370 30.300 -0.058 0.000 0.959 21 R HN 0.120 nan 8.270 nan 0.000 0.480 22 R N -0.498 119.906 120.500 -0.161 0.000 2.200 22 R HA 0.026 4.366 4.340 0.000 0.000 0.208 22 R C 0.511 176.421 176.300 -0.651 0.000 1.033 22 R CA 1.007 56.889 56.100 -0.362 0.000 1.000 22 R CB 0.262 30.353 30.300 -0.350 0.000 0.906 22 R HN 0.210 nan 8.270 nan 0.000 0.462 23 F N -1.608 118.141 119.950 -0.336 0.000 2.876 23 F HA 0.309 4.836 4.527 0.000 0.000 0.344 23 F C 0.755 176.224 175.800 -0.552 0.000 1.029 23 F CA 0.304 58.048 58.000 -0.425 0.000 1.154 23 F CB 0.519 39.231 39.000 -0.480 0.000 1.040 23 F HN 0.025 nan 8.300 nan 0.000 0.576 24 G N 1.558 110.083 108.800 -0.459 0.000 2.684 24 G HA2 -0.260 3.700 3.960 0.000 0.000 0.229 24 G HA3 -0.260 3.700 3.960 0.000 0.000 0.229 24 G C -1.028 173.677 174.900 -0.324 0.000 0.927 24 G CA -0.557 44.351 45.100 -0.321 0.000 1.147 24 G HN 0.185 nan 8.290 nan 0.000 0.402 25 Y N 0.615 120.944 120.300 0.049 0.000 2.457 25 Y HA 0.580 5.130 4.550 0.000 0.000 0.333 25 Y C 1.164 177.072 175.900 0.013 0.000 1.119 25 Y CA -1.275 56.842 58.100 0.029 0.000 1.143 25 Y CB 1.517 39.984 38.460 0.013 0.000 1.230 25 Y HN 0.410 nan 8.280 nan 0.000 0.469 26 Q N 1.333 121.246 119.800 0.188 0.000 2.201 26 Q HA 0.222 4.562 4.340 0.000 0.000 0.217 26 Q C -0.675 175.378 176.000 0.088 0.000 0.860 26 Q CA -0.058 55.808 55.803 0.105 0.000 0.984 26 Q CB 0.288 29.075 28.738 0.081 0.000 1.095 26 Q HN 0.675 nan 8.270 nan 0.000 0.477 27 N N -0.388 118.366 118.700 0.090 0.000 5.121 27 N HA -0.045 4.695 4.740 0.000 0.000 0.158 27 N C 0.259 175.745 175.510 -0.040 0.000 1.033 27 N CA 0.054 53.123 53.050 0.033 0.000 1.122 27 N CB 1.124 39.665 38.487 0.089 0.000 1.541 27 N HN -0.196 nan 8.380 nan 0.000 0.993 28 V N 2.194 121.997 119.914 -0.184 0.000 2.660 28 V HA -0.190 3.930 4.120 0.000 0.000 0.257 28 V C 1.265 177.175 176.094 -0.306 0.000 1.088 28 V CA 1.548 63.658 62.300 -0.317 0.000 1.106 28 V CB -0.401 31.134 31.823 -0.480 0.000 0.686 28 V HN 0.618 nan 8.190 nan 0.000 0.481 29 W N 0.450 121.720 121.300 -0.050 0.000 3.310 29 W HA 0.250 4.910 4.660 0.000 0.000 0.395 29 W C 1.094 177.552 176.519 -0.100 0.000 1.059 29 W CA -0.106 57.205 57.345 -0.055 0.000 1.845 29 W CB 0.058 29.505 29.460 -0.022 0.000 0.908 29 W HN 0.256 nan 8.180 nan 0.000 0.798 30 E N 0.749 120.939 120.200 -0.016 0.000 3.923 30 E HA 0.131 4.481 4.350 0.000 0.000 0.169 30 E C -1.510 174.713 176.600 -0.627 0.000 1.035 30 E CA -0.149 56.139 56.400 -0.187 0.000 1.513 30 E CB 0.304 29.947 29.700 -0.094 0.000 1.154 30 E HN -0.012 nan 8.360 nan 0.000 0.396 31 V N 1.611 121.244 119.914 -0.469 0.000 2.971 31 V HA 0.572 4.692 4.120 0.000 0.000 0.309 31 V C -2.611 173.347 176.094 -0.226 0.000 1.130 31 V CA -2.245 59.707 62.300 -0.579 0.000 0.964 31 V CB 2.429 34.020 31.823 -0.387 0.000 1.029 31 V HN 0.172 nan 8.190 nan 0.000 0.427 32 P HA 0.280 nan 4.420 nan 0.000 0.266 32 P C -1.220 176.117 177.300 0.061 0.000 1.215 32 P CA -0.060 63.012 63.100 -0.046 0.000 0.763 32 P CB 0.417 32.089 31.700 -0.047 0.000 0.806 33 R N 2.611 123.133 120.500 0.038 0.000 2.740 33 R HA 0.516 4.856 4.340 0.000 0.000 0.282 33 R C -0.455 175.824 176.300 -0.035 0.000 0.969 33 R CA -0.950 55.170 56.100 0.033 0.000 0.918 33 R CB 0.871 31.231 30.300 0.100 0.000 1.175 33 R HN 0.285 nan 8.270 nan 0.000 0.464 34 L N 2.632 123.781 121.223 -0.124 0.000 2.375 34 L HA 0.216 4.556 4.340 0.000 0.000 0.276 34 L C 1.545 178.313 176.870 -0.170 0.000 1.162 34 L CA 0.387 55.113 54.840 -0.190 0.000 0.991 34 L CB 0.244 42.078 42.059 -0.375 0.000 1.315 34 L HN 0.741 nan 8.230 nan 0.000 0.431 35 E N 2.187 122.339 120.200 -0.081 0.000 2.136 35 E HA -0.214 4.136 4.350 0.000 0.000 0.202 35 E C 0.801 177.352 176.600 -0.081 0.000 1.019 35 E CA 1.585 57.952 56.400 -0.054 0.000 0.819 35 E CB 0.348 30.029 29.700 -0.030 0.000 0.739 35 E HN 0.490 nan 8.360 nan 0.000 0.458 36 K N -1.805 118.535 120.400 -0.100 0.000 2.870 36 K HA 0.142 4.462 4.320 0.000 0.000 0.290 36 K C -2.160 174.395 176.600 -0.075 0.000 1.070 36 K CA -0.524 55.702 56.287 -0.102 0.000 0.843 36 K CB 0.924 33.386 32.500 -0.063 0.000 1.475 36 K HN -0.088 nan 8.250 nan 0.000 0.359 37 V N 1.985 121.862 119.914 -0.063 0.000 2.525 37 V HA 0.415 4.535 4.120 0.000 0.000 0.299 37 V C -0.775 175.308 176.094 -0.019 0.000 1.034 37 V CA -0.765 61.532 62.300 -0.005 0.000 0.863 37 V CB 1.779 33.634 31.823 0.054 0.000 0.999 37 V HN 0.511 nan 8.190 nan 0.000 0.423 38 V N 6.292 126.200 119.914 -0.010 0.000 2.459 38 V HA 0.579 4.699 4.120 0.000 0.000 0.295 38 V C 0.006 176.079 176.094 -0.036 0.000 1.029 38 V CA -0.661 61.617 62.300 -0.037 0.000 0.874 38 V CB 1.688 33.494 31.823 -0.029 0.000 0.985 38 V HN 0.816 nan 8.190 nan 0.000 0.438 39 I N 1.621 122.140 120.570 -0.086 0.000 2.566 39 I HA 0.648 4.818 4.170 0.000 0.000 0.303 39 I C -0.240 175.842 176.117 -0.059 0.000 0.983 39 I CA -0.159 61.088 61.300 -0.088 0.000 1.235 39 I CB 1.374 39.256 38.000 -0.198 0.000 1.386 39 I HN 0.725 nan 8.210 nan 0.000 0.494 40 N N 2.608 121.289 118.700 -0.032 0.000 2.416 40 N HA 0.400 5.140 4.740 0.000 0.000 0.276 40 N C -0.527 174.975 175.510 -0.013 0.000 1.261 40 N CA -0.586 52.450 53.050 -0.023 0.000 0.790 40 N CB 2.267 40.746 38.487 -0.013 0.000 1.554 40 N HN 0.816 nan 8.380 nan 0.000 0.481 41 Q N 0.453 120.245 119.800 -0.014 0.000 2.419 41 Q HA 0.210 4.550 4.340 0.000 0.000 0.187 41 Q C 0.962 176.958 176.000 -0.006 0.000 0.686 41 Q CA 0.494 56.293 55.803 -0.006 0.000 0.897 41 Q CB 0.901 29.634 28.738 -0.009 0.000 1.263 41 Q HN 0.861 nan 8.270 nan 0.000 0.457 42 G N 1.945 110.739 108.800 -0.010 0.000 4.236 42 G HA2 -0.443 3.517 3.960 0.000 0.000 0.222 42 G HA3 -0.443 3.517 3.960 0.000 0.000 0.222 42 G C 0.783 175.680 174.900 -0.006 0.000 1.354 42 G CA 0.773 45.868 45.100 -0.008 0.000 0.966 42 G HN 0.215 nan 8.290 nan 0.000 0.624 43 L N -0.480 120.740 121.223 -0.006 0.000 3.461 43 L HA -0.280 4.060 4.340 0.000 0.000 0.054 43 L C 1.871 178.738 176.870 -0.005 0.000 4.408 43 L CA 4.096 58.933 54.840 -0.005 0.000 0.544 43 L CB -1.724 40.334 42.059 -0.002 0.000 3.531 43 L HN 2.831 nan 8.230 nan 0.000 0.724 44 G N 1.279 110.080 108.800 0.002 0.000 2.956 44 G HA2 -0.066 3.894 3.960 0.000 0.000 0.263 44 G HA3 -0.066 3.894 3.960 0.000 0.000 0.263 44 G C -0.155 174.756 174.900 0.019 0.000 1.090 44 G CA 0.276 45.382 45.100 0.010 0.000 1.185 44 G HN 0.440 nan 8.290 nan 0.000 0.566 45 E N -0.045 120.166 120.200 0.017 0.000 2.873 45 E HA 0.584 4.934 4.350 0.000 0.000 0.232 45 E C 0.213 176.824 176.600 0.018 0.000 1.123 45 E CA 0.041 56.453 56.400 0.020 0.000 0.809 45 E CB 1.146 30.854 29.700 0.013 0.000 1.366 45 E HN 1.308 nan 8.360 nan 0.000 0.400 46 A N 2.833 125.668 122.820 0.025 0.000 3.410 46 A HA 0.355 4.675 4.320 0.000 0.000 0.276 46 A C -0.174 177.424 177.584 0.024 0.000 0.995 46 A CA -0.507 51.541 52.037 0.019 0.000 0.934 46 A CB 0.296 19.306 19.000 0.017 0.000 1.191 46 A HN 0.117 nan 8.150 nan 0.000 0.511 47 K N 0.862 121.277 120.400 0.025 0.000 2.371 47 K HA 0.420 4.740 4.320 0.000 0.000 0.251 47 K C -0.657 175.953 176.600 0.016 0.000 0.934 47 K CA -0.810 55.492 56.287 0.026 0.000 0.798 47 K CB 2.078 34.605 32.500 0.044 0.000 1.204 47 K HN 0.601 nan 8.250 nan 0.000 0.427 48 E N 1.748 121.953 120.200 0.010 0.000 3.513 48 E HA -0.285 4.065 4.350 0.000 0.000 0.295 48 E C -0.153 176.451 176.600 0.006 0.000 0.838 48 E CA 1.350 57.753 56.400 0.005 0.000 0.995 48 E CB -0.016 29.684 29.700 0.000 0.000 0.968 48 E HN 0.756 nan 8.360 nan 0.000 0.532 49 D N 1.031 121.433 120.400 0.003 0.000 3.807 49 D HA -0.155 4.485 4.640 0.000 0.000 0.210 49 D C -1.054 175.247 176.300 0.002 0.000 0.733 49 D CA 1.282 55.284 54.000 0.003 0.000 1.995 49 D CB -1.168 39.635 40.800 0.004 0.000 1.188 49 D HN 0.673 nan 8.370 nan 0.000 0.560 50 A N -0.286 122.536 122.820 0.003 0.000 3.306 50 A HA 0.439 4.759 4.320 0.000 0.000 0.236 50 A C -0.927 176.658 177.584 0.003 0.000 1.182 50 A CA -0.458 51.580 52.037 0.002 0.000 1.024 50 A CB 0.464 19.464 19.000 0.000 0.000 1.384 50 A HN 0.145 nan 8.150 nan 0.000 0.751 51 R N 1.701 122.204 120.500 0.005 0.000 2.893 51 R HA 0.234 4.574 4.340 0.000 0.000 0.243 51 R C 0.658 176.960 176.300 0.003 0.000 1.481 51 R CA -0.422 55.681 56.100 0.006 0.000 1.250 51 R CB -0.261 30.045 30.300 0.010 0.000 1.213 51 R HN 0.591 nan 8.270 nan 0.000 0.609 52 I N 0.941 121.511 120.570 0.001 0.000 2.556 52 I HA -0.074 4.096 4.170 0.000 0.000 0.251 52 I C 0.992 177.108 176.117 -0.003 0.000 1.105 52 I CA 0.094 61.393 61.300 -0.002 0.000 1.436 52 I CB -0.412 37.586 38.000 -0.003 0.000 1.139 52 I HN 0.309 nan 8.210 nan 0.000 0.438 53 L N 2.663 123.884 121.223 -0.003 0.000 4.046 53 L HA -0.241 4.099 4.340 0.000 0.000 0.501 53 L C 0.824 177.690 176.870 -0.007 0.000 1.119 53 L CA 0.921 55.758 54.840 -0.004 0.000 0.674 53 L CB -1.880 40.178 42.059 -0.001 0.000 1.299 53 L HN 0.532 nan 8.230 nan 0.000 0.764 54 E N -0.682 119.513 120.200 -0.008 0.000 2.601 54 E HA 0.017 4.367 4.350 0.000 0.000 0.219 54 E C 1.642 178.235 176.600 -0.012 0.000 0.964 54 E CA -0.415 55.978 56.400 -0.012 0.000 1.050 54 E CB 0.624 30.317 29.700 -0.011 0.000 1.068 54 E HN 0.268 nan 8.360 nan 0.000 0.496 55 K N 0.963 121.357 120.400 -0.010 0.000 2.148 55 K HA 0.003 4.323 4.320 0.000 0.000 0.204 55 K C 1.312 177.906 176.600 -0.010 0.000 1.050 55 K CA 1.008 57.289 56.287 -0.010 0.000 0.942 55 K CB 0.139 32.634 32.500 -0.008 0.000 0.724 55 K HN 0.107 nan 8.250 nan 0.000 0.446 56 A N -0.551 122.263 122.820 -0.010 0.000 2.460 56 A HA 0.393 4.713 4.320 0.000 0.000 0.258 56 A C 1.470 179.043 177.584 -0.019 0.000 1.300 56 A CA 0.618 52.650 52.037 -0.010 0.000 0.913 56 A CB 0.099 19.097 19.000 -0.004 0.000 1.031 56 A HN 0.246 nan 8.150 nan 0.000 0.512 57 A N 0.113 122.920 122.820 -0.022 0.000 1.973 57 A HA 0.083 4.403 4.320 0.000 0.000 0.210 57 A C 2.030 179.593 177.584 -0.035 0.000 1.200 57 A CA 1.102 53.121 52.037 -0.029 0.000 0.707 57 A CB -0.219 18.767 19.000 -0.024 0.000 0.862 57 A HN 0.589 nan 8.150 nan 0.000 0.461 58 Q N -0.364 119.420 119.800 -0.028 0.000 2.123 58 Q HA 0.056 4.396 4.340 0.000 0.000 0.196 58 Q C 1.739 177.720 176.000 -0.032 0.000 0.958 58 Q CA 1.270 57.056 55.803 -0.029 0.000 0.841 58 Q CB -0.483 28.243 28.738 -0.020 0.000 0.915 58 Q HN 0.633 nan 8.270 nan 0.000 0.455 59 E N 0.499 120.684 120.200 -0.024 0.000 2.160 59 E HA -0.182 4.168 4.350 0.000 0.000 0.195 59 E C 1.792 178.371 176.600 -0.035 0.000 0.991 59 E CA 1.116 57.505 56.400 -0.018 0.000 0.810 59 E CB -0.012 29.684 29.700 -0.006 0.000 0.742 59 E HN 0.459 nan 8.360 nan 0.000 0.466 60 L N -0.015 121.177 121.223 -0.052 0.000 2.270 60 L HA 0.086 4.426 4.340 0.000 0.000 0.210 60 L C 2.150 178.946 176.870 -0.123 0.000 1.104 60 L CA 1.547 56.332 54.840 -0.092 0.000 0.804 60 L CB -0.911 41.098 42.059 -0.084 0.000 0.937 60 L HN 0.121 nan 8.230 nan 0.000 0.450 61 A N 0.432 123.200 122.820 -0.088 0.000 1.978 61 A HA -0.189 4.131 4.320 0.000 0.000 0.220 61 A C 2.066 179.597 177.584 -0.089 0.000 1.170 61 A CA 1.440 53.425 52.037 -0.086 0.000 0.636 61 A CB -0.402 18.564 19.000 -0.056 0.000 0.810 61 A HN 0.442 nan 8.150 nan 0.000 0.448 62 L N 0.227 121.403 121.223 -0.078 0.000 1.937 62 L HA -0.140 4.200 4.340 0.000 0.000 0.213 62 L C 2.299 179.111 176.870 -0.097 0.000 1.077 62 L CA 2.068 56.870 54.840 -0.063 0.000 0.758 62 L CB -1.039 40.999 42.059 -0.036 0.000 0.888 62 L HN 0.595 nan 8.230 nan 0.000 0.433 63 I N -3.202 117.278 120.570 -0.150 0.000 3.185 63 I HA -0.211 3.959 4.170 0.000 0.000 0.286 63 I C 1.709 177.633 176.117 -0.322 0.000 1.323 63 I CA 1.540 62.691 61.300 -0.249 0.000 1.392 63 I CB -0.972 36.718 38.000 -0.516 0.000 1.063 63 I HN 0.420 nan 8.210 nan 0.000 0.525 64 T N -0.728 113.675 114.554 -0.253 0.000 3.048 64 T HA 0.352 4.702 4.350 0.000 0.000 0.254 64 T C 1.383 176.007 174.700 -0.126 0.000 0.942 64 T CA 0.766 62.702 62.100 -0.274 0.000 0.931 64 T CB 0.168 68.844 68.868 -0.321 0.000 1.220 64 T HN 0.587 nan 8.240 nan 0.000 0.503 65 G N 1.439 110.184 108.800 -0.092 0.000 2.179 65 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 65 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 65 G C -0.096 174.775 174.900 -0.049 0.000 0.977 65 G CA 0.454 45.526 45.100 -0.047 0.000 0.641 65 G HN 0.653 nan 8.290 nan 0.000 0.533 66 Q N 0.031 119.786 119.800 -0.075 0.000 2.310 66 Q HA 0.466 4.806 4.340 0.000 0.000 0.270 66 Q C -0.565 175.392 176.000 -0.072 0.000 1.025 66 Q CA -1.085 54.678 55.803 -0.066 0.000 0.772 66 Q CB 1.240 29.934 28.738 -0.072 0.000 1.253 66 Q HN 0.320 nan 8.270 nan 0.000 0.450 67 K N 3.215 123.584 120.400 -0.053 0.000 2.412 67 K HA 0.182 4.502 4.320 0.000 0.000 0.284 67 K C -2.312 174.256 176.600 -0.052 0.000 1.046 67 K CA -1.107 55.150 56.287 -0.049 0.000 0.999 67 K CB -0.304 32.175 32.500 -0.035 0.000 0.941 67 K HN 0.185 nan 8.250 nan 0.000 0.474 68 P HA 0.167 nan 4.420 nan 0.000 0.330 68 P C -0.846 176.430 177.300 -0.041 0.000 1.377 68 P CA -0.483 62.583 63.100 -0.057 0.000 0.793 68 P CB 0.359 32.021 31.700 -0.063 0.000 1.813 69 A N -1.762 121.036 122.820 -0.037 0.000 2.560 69 A HA 0.430 4.750 4.320 0.000 0.000 0.300 69 A C -0.889 176.680 177.584 -0.025 0.000 1.062 69 A CA -0.653 51.367 52.037 -0.028 0.000 0.767 69 A CB 0.470 19.454 19.000 -0.026 0.000 1.288 69 A HN 0.148 nan 8.150 nan 0.000 0.396 70 V N 1.379 121.281 119.914 -0.020 0.000 2.715 70 V HA 0.566 4.686 4.120 0.000 0.000 0.299 70 V C 0.942 177.028 176.094 -0.014 0.000 1.054 70 V CA 0.457 62.747 62.300 -0.016 0.000 1.077 70 V CB 1.514 33.329 31.823 -0.012 0.000 0.972 70 V HN 1.005 nan 8.190 nan 0.000 0.484 71 T N 4.414 118.960 114.554 -0.013 0.000 2.863 71 T HA 0.668 5.018 4.350 0.000 0.000 0.285 71 T C -0.286 174.409 174.700 -0.007 0.000 1.009 71 T CA -0.740 61.353 62.100 -0.011 0.000 0.989 71 T CB 1.074 69.934 68.868 -0.013 0.000 1.004 71 T HN 0.674 nan 8.240 nan 0.000 0.455 72 R N 1.462 121.958 120.500 -0.006 0.000 2.691 72 R HA 0.879 5.219 4.340 0.000 0.000 0.259 72 R C 0.016 176.315 176.300 -0.002 0.000 1.048 72 R CA -0.461 55.638 56.100 -0.003 0.000 1.086 72 R CB 1.011 31.309 30.300 -0.003 0.000 1.166 72 R HN 0.749 nan 8.270 nan 0.000 0.526 73 A N 0.598 123.419 122.820 0.001 0.000 2.352 73 A HA 0.582 4.902 4.320 0.000 0.000 0.299 73 A C -0.351 177.235 177.584 0.002 0.000 1.160 73 A CA -0.291 51.747 52.037 0.002 0.000 0.933 73 A CB 0.811 19.814 19.000 0.005 0.000 1.387 73 A HN 0.628 nan 8.150 nan 0.000 0.487 74 K N -0.811 119.590 120.400 0.003 0.000 2.494 74 K HA 0.196 4.516 4.320 0.000 0.000 0.201 74 K C 1.033 177.635 176.600 0.004 0.000 1.338 74 K CA 0.251 56.540 56.287 0.002 0.000 0.935 74 K CB -0.052 32.449 32.500 0.001 0.000 1.514 74 K HN 0.407 nan 8.250 nan 0.000 0.490 75 K N 1.087 121.490 120.400 0.005 0.000 2.981 75 K HA 0.313 4.633 4.320 0.000 0.000 0.308 75 K C -0.141 176.465 176.600 0.010 0.000 1.089 75 K CA 0.240 56.531 56.287 0.007 0.000 1.362 75 K CB -0.293 32.211 32.500 0.007 0.000 1.631 75 K HN -0.023 nan 8.250 nan 0.000 0.547 76 S N -0.046 115.662 115.700 0.013 0.000 2.582 76 S HA 0.231 4.701 4.470 0.000 0.000 0.287 76 S C -0.349 174.266 174.600 0.026 0.000 1.146 76 S CA -0.671 57.540 58.200 0.018 0.000 0.941 76 S CB 1.313 64.522 63.200 0.014 0.000 1.115 76 S HN 0.417 nan 8.310 nan 0.000 0.458 77 I N 3.839 124.432 120.570 0.038 0.000 3.837 77 I HA 0.075 4.245 4.170 0.000 0.000 0.332 77 I C 1.429 177.588 176.117 0.070 0.000 1.484 77 I CA -0.057 61.276 61.300 0.056 0.000 1.223 77 I CB -0.810 37.230 38.000 0.066 0.000 1.257 77 I HN 0.793 nan 8.210 nan 0.000 0.421 78 S N -0.186 115.539 115.700 0.042 0.000 2.751 78 S HA -0.105 4.365 4.470 0.000 0.000 0.248 78 S C 1.153 175.768 174.600 0.025 0.000 0.979 78 S CA 0.617 58.832 58.200 0.026 0.000 0.987 78 S CB -0.614 62.592 63.200 0.011 0.000 0.777 78 S HN 0.515 nan 8.310 nan 0.000 0.544 79 N N 0.267 119.003 118.700 0.060 0.000 2.395 79 N HA 0.280 5.020 4.740 0.000 0.000 0.175 79 N C -0.519 175.057 175.510 0.110 0.000 1.029 79 N CA 0.504 53.596 53.050 0.072 0.000 0.897 79 N CB 0.090 38.632 38.487 0.092 0.000 0.991 79 N HN 0.529 nan 8.380 nan 0.000 0.441 80 F N 1.401 121.351 119.950 -0.001 0.000 3.050 80 F HA 0.320 4.847 4.527 0.000 0.000 0.382 80 F C -0.293 175.506 175.800 -0.001 0.000 1.246 80 F CA -0.641 57.358 58.000 -0.001 0.000 1.217 80 F CB 0.111 39.110 39.000 -0.001 0.000 1.795 80 F HN -0.234 nan 8.300 nan 0.000 0.622 81 K N 1.737 122.137 120.400 -0.001 0.000 1.662 81 K HA -0.240 4.080 4.320 0.000 0.000 0.637 81 K C -0.340 176.292 176.600 0.054 0.000 1.779 81 K CA 0.912 57.209 56.287 0.016 0.000 1.097 81 K CB -0.404 32.110 32.500 0.024 0.000 1.876 81 K HN 0.647 nan 8.250 nan 0.000 0.629 82 L N -0.118 121.127 121.223 0.036 0.000 3.721 82 L HA -0.344 3.996 4.340 0.000 0.000 0.511 82 L C 0.104 176.990 176.870 0.026 0.000 1.004 82 L CA 1.240 56.098 54.840 0.031 0.000 0.842 82 L CB -0.133 41.950 42.059 0.040 0.000 0.268 82 L HN 0.696 nan 8.230 nan 0.000 0.925 83 R N 2.211 122.720 120.500 0.016 0.000 2.781 83 R HA 0.784 5.124 4.340 0.000 0.000 0.268 83 R C -0.043 176.262 176.300 0.008 0.000 1.047 83 R CA -0.566 55.541 56.100 0.012 0.000 0.925 83 R CB 0.840 31.145 30.300 0.008 0.000 1.246 83 R HN 0.494 nan 8.270 nan 0.000 0.456 84 K N -1.046 119.358 120.400 0.006 0.000 7.960 84 K HA -0.219 4.101 4.320 0.000 0.000 0.369 84 K C 0.481 177.083 176.600 0.004 0.000 0.705 84 K CA 1.667 57.956 56.287 0.004 0.000 1.297 84 K CB -1.753 30.748 32.500 0.002 0.000 0.774 84 K HN 0.880 nan 8.250 nan 0.000 0.974 85 G N -1.451 107.351 108.800 0.003 0.000 2.731 85 G HA2 0.499 4.459 3.960 0.000 0.000 0.309 85 G HA3 0.499 4.459 3.960 0.000 0.000 0.309 85 G C -0.393 174.508 174.900 0.002 0.000 1.273 85 G CA -0.041 45.060 45.100 0.002 0.000 0.798 85 G HN 0.849 nan 8.290 nan 0.000 0.509 86 M N -0.205 119.395 119.600 0.001 0.000 2.751 86 M HA -0.117 4.363 4.480 0.000 0.000 0.199 86 M C -1.799 174.502 176.300 0.002 0.000 0.550 86 M CA 0.781 56.082 55.300 0.001 0.000 0.640 86 M CB -1.424 31.176 32.600 0.000 0.000 2.351 86 M HN 0.479 nan 8.290 nan 0.000 0.613 87 P HA 0.366 nan 4.420 nan 0.000 0.342 87 P C -0.278 177.024 177.300 0.004 0.000 1.369 87 P CA -0.186 62.917 63.100 0.006 0.000 0.800 87 P CB 0.492 32.197 31.700 0.008 0.000 1.884 88 I N -0.966 119.607 120.570 0.005 0.000 2.410 88 I HA 0.526 4.696 4.170 0.000 0.000 0.286 88 I C 0.378 176.494 176.117 -0.001 0.000 1.009 88 I CA -0.444 60.857 61.300 0.002 0.000 1.111 88 I CB 0.295 38.298 38.000 0.006 0.000 1.262 88 I HN 0.613 nan 8.210 nan 0.000 0.443 89 G N 6.636 115.433 108.800 -0.006 0.000 2.880 89 G HA2 0.366 4.326 3.960 0.000 0.000 0.303 89 G HA3 0.366 4.326 3.960 0.000 0.000 0.303 89 G C -1.381 173.510 174.900 -0.015 0.000 2.853 89 G CA -0.484 44.610 45.100 -0.009 0.000 0.748 89 G HN 0.240 nan 8.290 nan 0.000 0.349 90 L N 2.755 123.968 121.223 -0.018 0.000 2.313 90 L HA 0.666 5.006 4.340 0.000 0.000 0.282 90 L C 0.481 177.331 176.870 -0.033 0.000 1.092 90 L CA -0.294 54.530 54.840 -0.026 0.000 0.831 90 L CB 0.888 42.930 42.059 -0.028 0.000 1.159 90 L HN 0.488 nan 8.230 nan 0.000 0.442 91 R N 3.674 124.152 120.500 -0.037 0.000 2.515 91 R HA 0.647 4.987 4.340 0.000 0.000 0.291 91 R C -2.151 174.118 176.300 -0.051 0.000 1.046 91 R CA -0.466 55.609 56.100 -0.043 0.000 0.914 91 R CB 1.896 32.177 30.300 -0.032 0.000 1.191 91 R HN 0.346 nan 8.270 nan 0.000 0.435 92 V N 4.025 123.897 119.914 -0.070 0.000 2.638 92 V HA 0.530 4.650 4.120 0.000 0.000 0.306 92 V C -0.620 175.421 176.094 -0.087 0.000 1.052 92 V CA -0.313 61.941 62.300 -0.077 0.000 0.885 92 V CB 2.540 34.307 31.823 -0.093 0.000 0.999 92 V HN 0.857 nan 8.190 nan 0.000 0.424 93 T N 7.708 122.221 114.554 -0.069 0.000 2.909 93 T HA 0.633 4.983 4.350 0.000 0.000 0.286 93 T C -0.495 174.161 174.700 -0.073 0.000 1.002 93 T CA -0.211 61.850 62.100 -0.065 0.000 1.074 93 T CB 0.869 69.710 68.868 -0.046 0.000 0.984 93 T HN 0.518 nan 8.240 nan 0.000 0.495 94 L N 3.249 124.427 121.223 -0.074 0.000 2.376 94 L HA 0.586 4.926 4.340 0.000 0.000 0.275 94 L C -0.002 176.826 176.870 -0.071 0.000 0.987 94 L CA -0.772 54.024 54.840 -0.072 0.000 0.828 94 L CB 1.636 43.643 42.059 -0.087 0.000 1.249 94 L HN 0.410 nan 8.230 nan 0.000 0.409 95 R N 3.781 124.249 120.500 -0.053 0.000 2.561 95 R HA 0.680 5.020 4.340 0.000 0.000 0.297 95 R C -0.691 175.596 176.300 -0.021 0.000 0.969 95 R CA -1.012 55.055 56.100 -0.055 0.000 0.879 95 R CB 2.370 32.657 30.300 -0.022 0.000 1.178 95 R HN 0.600 nan 8.270 nan 0.000 0.445 96 R N 1.075 121.547 120.500 -0.048 0.000 3.514 96 R HA -0.308 4.032 4.340 0.000 0.000 0.604 96 R C -0.077 176.371 176.300 0.247 0.000 0.241 96 R CA 0.809 57.005 56.100 0.160 0.000 1.862 96 R CB -0.935 29.504 30.300 0.233 0.000 0.904 96 R HN 0.874 nan 8.270 nan 0.000 0.608 97 D N 0.230 120.930 120.400 0.500 0.000 4.002 97 D HA -0.321 4.319 4.640 0.000 0.000 0.429 97 D C 1.693 178.195 176.300 0.336 0.000 0.498 97 D CA 2.926 57.159 54.000 0.389 0.000 1.251 97 D CB -0.653 40.263 40.800 0.193 0.000 0.472 97 D HN 0.636 nan 8.370 nan 0.000 0.263 98 R N 0.044 120.649 120.500 0.176 0.000 2.154 98 R HA -0.184 4.156 4.340 0.000 0.000 0.248 98 R C 2.420 178.795 176.300 0.124 0.000 1.155 98 R CA 1.673 57.844 56.100 0.118 0.000 0.979 98 R CB -0.658 29.672 30.300 0.050 0.000 0.869 98 R HN 0.560 nan 8.270 nan 0.000 0.452 99 M N 0.193 119.825 119.600 0.053 0.000 2.126 99 M HA -0.210 4.270 4.480 0.000 0.000 0.259 99 M C 1.777 178.097 176.300 0.033 0.000 1.073 99 M CA 2.044 57.309 55.300 -0.057 0.000 1.103 99 M CB -0.416 31.961 32.600 -0.371 0.000 1.284 99 M HN 0.074 nan 8.290 nan 0.000 0.420 100 W N 1.002 122.361 121.300 0.098 0.000 2.317 100 W HA -0.190 4.470 4.660 0.000 0.000 0.318 100 W C 2.143 178.703 176.519 0.068 0.000 1.227 100 W CA 1.532 58.922 57.345 0.075 0.000 1.269 100 W CB -1.049 28.446 29.460 0.059 0.000 1.155 100 W HN 0.269 nan 8.180 nan 0.000 0.484 101 I N -0.615 120.160 120.570 0.342 0.000 2.143 101 I HA -0.391 3.780 4.170 0.000 0.000 0.245 101 I C 2.382 178.607 176.117 0.180 0.000 1.068 101 I CA 2.059 63.487 61.300 0.212 0.000 1.326 101 I CB -1.019 37.088 38.000 0.179 0.000 1.028 101 I HN 0.035 nan 8.210 nan 0.000 0.412 102 F N 1.570 121.551 119.950 0.052 0.000 2.022 102 F HA -0.211 4.316 4.527 0.000 0.000 0.293 102 F C 2.436 178.262 175.800 0.043 0.000 1.142 102 F CA 1.523 59.527 58.000 0.007 0.000 1.177 102 F CB -0.383 38.591 39.000 -0.043 0.000 0.982 102 F HN -0.185 nan 8.300 nan 0.000 0.473 103 L N 0.567 121.621 121.223 -0.280 0.000 2.166 103 L HA -0.414 3.926 4.340 0.000 0.000 0.228 103 L C 2.473 179.149 176.870 -0.323 0.000 1.101 103 L CA 2.260 56.904 54.840 -0.326 0.000 0.821 103 L CB -0.815 41.254 42.059 0.018 0.000 0.908 103 L HN 0.452 nan 8.230 nan 0.000 0.447 104 E N -0.028 120.086 120.200 -0.143 0.000 2.006 104 E HA -0.231 4.119 4.350 0.000 0.000 0.192 104 E C 2.123 178.632 176.600 -0.151 0.000 0.993 104 E CA 1.308 57.644 56.400 -0.107 0.000 0.808 104 E CB 0.033 29.734 29.700 0.001 0.000 0.764 104 E HN 0.369 nan 8.360 nan 0.000 0.449 105 K N 0.432 120.769 120.400 -0.106 0.000 2.173 105 K HA -0.216 4.104 4.320 0.000 0.000 0.207 105 K C 2.190 178.726 176.600 -0.106 0.000 1.046 105 K CA 1.314 57.567 56.287 -0.057 0.000 0.929 105 K CB -0.306 32.214 32.500 0.034 0.000 0.720 105 K HN 0.167 nan 8.250 nan 0.000 0.453 106 L N 1.146 122.214 121.223 -0.258 0.000 1.976 106 L HA -0.157 4.183 4.340 0.000 0.000 0.209 106 L C 1.796 178.464 176.870 -0.336 0.000 1.071 106 L CA 1.705 56.362 54.840 -0.306 0.000 0.746 106 L CB -0.307 41.377 42.059 -0.625 0.000 0.890 106 L HN 0.110 nan 8.230 nan 0.000 0.432 107 L N -0.580 120.420 121.223 -0.371 0.000 2.376 107 L HA -0.060 4.280 4.340 0.000 0.000 0.219 107 L C 1.859 178.577 176.870 -0.254 0.000 1.133 107 L CA 0.908 55.527 54.840 -0.368 0.000 0.816 107 L CB -0.742 41.074 42.059 -0.405 0.000 0.933 107 L HN 0.377 nan 8.230 nan 0.000 0.449 108 N N -0.864 117.719 118.700 -0.195 0.000 2.333 108 N HA -0.034 4.706 4.740 0.000 0.000 0.183 108 N C 1.631 177.058 175.510 -0.138 0.000 1.030 108 N CA 0.812 53.781 53.050 -0.135 0.000 0.867 108 N CB 0.301 38.737 38.487 -0.085 0.000 1.027 108 N HN -0.045 nan 8.380 nan 0.000 0.435 109 V N 0.229 120.065 119.914 -0.129 0.000 3.048 109 V HA 0.322 4.442 4.120 0.000 0.000 0.241 109 V C 1.730 177.699 176.094 -0.208 0.000 1.129 109 V CA 0.766 62.994 62.300 -0.121 0.000 1.128 109 V CB -0.620 31.181 31.823 -0.038 0.000 0.849 109 V HN 0.257 nan 8.190 nan 0.000 0.475 110 A N 1.883 124.555 122.820 -0.246 0.000 2.848 110 A HA -0.190 4.130 4.320 0.000 0.000 0.181 110 A C 2.072 179.342 177.584 -0.523 0.000 1.005 110 A CA 2.340 54.113 52.037 -0.440 0.000 1.013 110 A CB -1.066 17.699 19.000 -0.391 0.000 0.808 110 A HN 0.416 nan 8.150 nan 0.000 0.570 111 L N -0.471 120.366 121.223 -0.643 0.000 1.997 111 L HA -0.232 4.108 4.340 0.000 0.000 0.227 111 L C -0.355 175.870 176.870 -1.076 0.000 1.087 111 L CA 2.342 56.493 54.840 -1.147 0.000 0.797 111 L CB -2.454 38.709 42.059 -1.492 0.000 0.902 111 L HN 0.272 nan 8.230 nan 0.000 0.441 112 P HA -0.208 nan 4.420 nan 0.000 0.219 112 P C 0.833 177.973 177.300 -0.266 0.000 1.145 112 P CA 1.566 64.445 63.100 -0.367 0.000 0.813 112 P CB -0.083 31.476 31.700 -0.234 0.000 0.771 113 R N -0.352 119.966 120.500 -0.303 0.000 3.585 113 R HA 0.337 4.677 4.340 0.000 0.000 0.324 113 R C -0.372 175.806 176.300 -0.204 0.000 1.372 113 R CA -0.195 55.782 56.100 -0.206 0.000 1.291 113 R CB -0.678 29.515 30.300 -0.178 0.000 1.470 113 R HN 0.154 nan 8.270 nan 0.000 0.633 114 I N 0.774 121.237 120.570 -0.179 0.000 2.436 114 I HA 0.242 4.412 4.170 0.000 0.000 0.289 114 I C 1.045 177.162 176.117 -0.000 0.000 1.010 114 I CA -0.907 60.337 61.300 -0.094 0.000 1.098 114 I CB 1.730 39.687 38.000 -0.072 0.000 1.266 114 I HN 0.321 nan 8.210 nan 0.000 0.434 115 R N 2.937 123.435 120.500 -0.002 0.000 2.313 115 R HA -0.257 4.083 4.340 0.000 0.000 0.210 115 R C -0.170 176.150 176.300 0.034 0.000 1.096 115 R CA 2.058 58.166 56.100 0.013 0.000 0.681 115 R CB -0.257 30.054 30.300 0.018 0.000 0.918 115 R HN 0.630 nan 8.270 nan 0.000 0.333 116 D N -0.881 119.556 120.400 0.061 0.000 2.552 116 D HA 0.144 4.784 4.640 0.000 0.000 0.285 116 D C -0.480 175.889 176.300 0.115 0.000 1.206 116 D CA -0.295 53.746 54.000 0.068 0.000 0.826 116 D CB 0.245 41.066 40.800 0.034 0.000 1.179 116 D HN -0.070 nan 8.370 nan 0.000 0.508 117 F N 1.746 121.676 119.950 -0.033 0.000 2.364 117 F HA 0.080 4.607 4.527 0.000 0.000 0.277 117 F C 1.306 177.094 175.800 -0.021 0.000 1.218 117 F CA 0.619 58.598 58.000 -0.035 0.000 1.302 117 F CB 0.455 39.424 39.000 -0.052 0.000 1.443 117 F HN 0.262 nan 8.300 nan 0.000 0.498 118 R N 0.580 120.482 120.500 -0.997 0.000 2.313 118 R HA 0.224 4.564 4.340 0.000 0.000 0.115 118 R C -0.383 175.337 176.300 -0.966 0.000 0.691 118 R CA 0.433 56.123 56.100 -0.684 0.000 0.708 118 R CB -1.189 28.913 30.300 -0.329 0.000 1.126 118 R HN 1.479 nan 8.270 nan 0.000 0.523 119 G N 1.426 109.264 108.800 -1.604 0.000 2.870 119 G HA2 -0.263 3.697 3.960 0.000 0.000 0.685 119 G HA3 -0.263 3.697 3.960 0.000 0.000 0.685 119 G C -0.158 174.411 174.900 -0.552 0.000 1.556 119 G CA -0.189 44.475 45.100 -0.727 0.000 1.042 119 G HN 0.185 nan 8.290 nan 0.000 0.592 120 L N 1.530 122.714 121.223 -0.065 0.000 2.439 120 L HA 0.179 4.519 4.340 0.000 0.000 0.269 120 L C 1.435 178.433 176.870 0.213 0.000 1.179 120 L CA -0.818 54.096 54.840 0.124 0.000 0.828 120 L CB 0.393 42.540 42.059 0.148 0.000 1.106 120 L HN 0.760 nan 8.230 nan 0.000 0.467 121 N N 3.295 122.131 118.700 0.227 0.000 2.395 121 N HA 0.049 4.789 4.740 0.000 0.000 0.246 121 N C -1.981 173.745 175.510 0.361 0.000 1.246 121 N CA -0.923 52.253 53.050 0.210 0.000 0.879 121 N CB 0.998 39.563 38.487 0.129 0.000 1.098 121 N HN 0.396 nan 8.380 nan 0.000 0.444 122 P HA -0.094 nan 4.420 nan 0.000 0.309 122 P C -0.665 176.763 177.300 0.213 0.000 1.423 122 P CA 0.175 63.396 63.100 0.203 0.000 0.814 122 P CB -0.392 31.375 31.700 0.112 0.000 1.900 123 N N -0.477 118.334 118.700 0.185 0.000 2.160 123 N HA -0.030 4.710 4.740 0.000 0.000 0.283 123 N C 0.095 175.702 175.510 0.161 0.000 1.363 123 N CA 0.671 53.874 53.050 0.256 0.000 0.848 123 N CB -0.837 37.744 38.487 0.157 0.000 1.127 123 N HN 0.163 nan 8.380 nan 0.000 0.493 124 S N -0.153 115.610 115.700 0.105 0.000 2.760 124 S HA 0.191 4.661 4.470 0.000 0.000 0.263 124 S C -0.194 174.257 174.600 -0.249 0.000 1.007 124 S CA -0.511 57.570 58.200 -0.198 0.000 1.358 124 S CB -0.063 62.834 63.200 -0.504 0.000 1.228 124 S HN 0.449 nan 8.310 nan 0.000 0.684 125 F N 1.698 121.699 119.950 0.084 0.000 2.419 125 F HA 0.370 4.897 4.527 0.000 0.000 0.283 125 F C 0.076 175.893 175.800 0.028 0.000 1.044 125 F CA -0.894 57.152 58.000 0.078 0.000 1.376 125 F CB -1.245 37.838 39.000 0.140 0.000 1.131 125 F HN -0.104 nan 8.300 nan 0.000 0.585 126 D N 0.999 121.636 120.400 0.396 0.000 4.184 126 D HA 0.108 4.748 4.640 0.000 0.000 0.219 126 D C 1.341 177.704 176.300 0.104 0.000 0.988 126 D CA 1.365 55.472 54.000 0.180 0.000 1.191 126 D CB -0.804 40.071 40.800 0.126 0.000 0.768 126 D HN 0.687 nan 8.370 nan 0.000 0.400 127 G N 2.648 111.482 108.800 0.055 0.000 3.327 127 G HA2 -0.464 3.496 3.960 0.000 0.000 0.227 127 G HA3 -0.464 3.496 3.960 0.000 0.000 0.227 127 G C 0.483 175.406 174.900 0.037 0.000 1.287 127 G CA 0.572 45.690 45.100 0.029 0.000 0.953 127 G HN 0.596 nan 8.290 nan 0.000 0.549 128 R N 2.914 123.452 120.500 0.064 0.000 2.488 128 R HA 0.356 4.696 4.340 0.000 0.000 0.306 128 R C 1.239 177.599 176.300 0.100 0.000 1.271 128 R CA 0.195 56.334 56.100 0.066 0.000 1.022 128 R CB -0.805 29.533 30.300 0.063 0.000 1.054 128 R HN 0.669 nan 8.270 nan 0.000 0.500 129 G N 3.150 111.984 108.800 0.057 0.000 2.460 129 G HA2 -0.040 3.920 3.960 0.000 0.000 0.230 129 G HA3 -0.040 3.920 3.960 0.000 0.000 0.230 129 G C -0.126 174.848 174.900 0.123 0.000 1.248 129 G CA -0.117 45.016 45.100 0.054 0.000 0.863 129 G HN 0.767 nan 8.290 nan 0.000 0.549 130 N N -1.394 117.424 118.700 0.198 0.000 5.252 130 N HA -0.172 4.568 4.740 0.000 0.000 0.381 130 N C -1.281 174.479 175.510 0.416 0.000 1.759 130 N CA -0.042 53.156 53.050 0.247 0.000 2.541 130 N CB -0.561 38.002 38.487 0.126 0.000 0.533 130 N HN 0.689 nan 8.380 nan 0.000 0.624 131 Y N 0.770 121.163 120.300 0.155 0.000 2.621 131 Y HA 0.645 5.195 4.550 0.000 0.000 0.334 131 Y C -0.506 175.377 175.900 -0.028 0.000 1.074 131 Y CA -0.424 57.654 58.100 -0.036 0.000 1.149 131 Y CB 1.434 39.812 38.460 -0.136 0.000 1.302 131 Y HN 0.558 nan 8.280 nan 0.000 0.501 132 N N 2.865 121.206 118.700 -0.599 0.000 2.452 132 N HA 0.485 5.225 4.740 0.000 0.000 0.277 132 N C -2.221 172.983 175.510 -0.509 0.000 1.078 132 N CA -0.459 52.384 53.050 -0.345 0.000 0.947 132 N CB 2.383 40.739 38.487 -0.217 0.000 1.655 132 N HN 0.566 nan 8.380 nan 0.000 0.490 133 L N -1.797 119.336 121.223 -0.151 0.000 2.600 133 L HA 0.996 5.336 4.340 0.000 0.000 0.257 133 L C -0.144 176.744 176.870 0.030 0.000 1.048 133 L CA -0.857 53.947 54.840 -0.059 0.000 0.869 133 L CB 1.385 43.520 42.059 0.126 0.000 1.482 133 L HN 0.498 nan 8.230 nan 0.000 0.408 134 G N 0.478 109.301 108.800 0.038 0.000 2.498 134 G HA2 0.776 4.736 3.960 0.000 0.000 0.312 134 G HA3 0.776 4.736 3.960 0.000 0.000 0.312 134 G C -1.862 173.072 174.900 0.058 0.000 1.230 134 G CA -0.737 44.391 45.100 0.047 0.000 0.968 134 G HN 0.517 nan 8.290 nan 0.000 0.481 135 L N 0.187 121.445 121.223 0.057 0.000 2.408 135 L HA 0.590 4.930 4.340 0.000 0.000 0.268 135 L C 1.154 178.043 176.870 0.032 0.000 0.986 135 L CA -0.605 54.256 54.840 0.035 0.000 0.820 135 L CB 2.287 44.365 42.059 0.032 0.000 1.303 135 L HN 0.661 nan 8.230 nan 0.000 0.411 136 R N 0.328 120.838 120.500 0.017 0.000 2.142 136 R HA 0.238 4.578 4.340 0.000 0.000 0.204 136 R C -0.356 175.955 176.300 0.018 0.000 1.059 136 R CA 0.146 56.256 56.100 0.017 0.000 1.055 136 R CB 0.546 30.853 30.300 0.012 0.000 0.976 136 R HN 0.635 nan 8.270 nan 0.000 0.483 137 E N 1.459 121.663 120.200 0.006 0.000 2.283 137 E HA -0.005 4.345 4.350 0.000 0.000 0.278 137 E C 0.463 177.071 176.600 0.014 0.000 1.027 137 E CA -0.194 56.213 56.400 0.011 0.000 0.843 137 E CB 1.469 31.169 29.700 0.000 0.000 1.062 137 E HN 0.263 nan 8.360 nan 0.000 0.401 138 Q N 2.276 122.109 119.800 0.056 0.000 2.259 138 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 138 Q C 1.659 177.745 176.000 0.143 0.000 0.938 138 Q CA 0.494 56.372 55.803 0.126 0.000 0.872 138 Q CB -0.375 28.442 28.738 0.131 0.000 0.971 138 Q HN 0.507 nan 8.270 nan 0.000 0.494 139 L N 0.831 122.114 121.223 0.099 0.000 2.447 139 L HA -0.047 4.293 4.340 0.000 0.000 0.225 139 L C 1.987 178.894 176.870 0.061 0.000 1.148 139 L CA 0.928 55.835 54.840 0.111 0.000 0.808 139 L CB -1.315 40.826 42.059 0.137 0.000 0.928 139 L HN 0.310 nan 8.230 nan 0.000 0.448 140 I N -3.901 116.645 120.570 -0.041 0.000 2.700 140 I HA 0.012 4.182 4.170 0.000 0.000 0.261 140 I C 0.946 176.954 176.117 -0.183 0.000 1.219 140 I CA 0.264 61.468 61.300 -0.160 0.000 1.463 140 I CB -1.373 36.452 38.000 -0.293 0.000 1.092 140 I HN -0.060 nan 8.210 nan 0.000 0.452 141 F N 3.174 123.132 119.950 0.014 0.000 2.410 141 F HA 0.297 4.824 4.527 0.000 0.000 0.334 141 F C -0.684 175.128 175.800 0.020 0.000 1.134 141 F CA -2.275 55.742 58.000 0.028 0.000 1.227 141 F CB -0.111 38.934 39.000 0.075 0.000 1.194 141 F HN -0.116 nan 8.300 nan 0.000 0.571 142 P HA -0.220 nan 4.420 nan 0.000 0.211 142 P C 0.978 178.352 177.300 0.125 0.000 1.179 142 P CA 1.984 65.172 63.100 0.146 0.000 0.910 142 P CB 0.137 31.913 31.700 0.126 0.000 0.785 143 E N -0.181 120.093 120.200 0.123 0.000 2.147 143 E HA -0.176 4.174 4.350 0.000 0.000 0.199 143 E C 1.355 178.001 176.600 0.076 0.000 1.005 143 E CA 0.651 57.096 56.400 0.075 0.000 0.810 143 E CB -1.041 28.681 29.700 0.037 0.000 0.736 143 E HN 0.317 nan 8.360 nan 0.000 0.460 144 I N 0.895 121.532 120.570 0.112 0.000 2.440 144 I HA 0.021 4.191 4.170 0.000 0.000 0.294 144 I C 0.953 177.133 176.117 0.104 0.000 0.995 144 I CA -0.048 61.312 61.300 0.101 0.000 1.306 144 I CB 1.497 39.569 38.000 0.120 0.000 1.407 144 I HN -0.175 nan 8.210 nan 0.000 0.501 145 T N 4.640 119.248 114.554 0.090 0.000 3.768 145 T HA 0.041 4.391 4.350 0.000 0.000 0.372 145 T C 0.136 174.941 174.700 0.176 0.000 1.243 145 T CA 0.932 63.098 62.100 0.110 0.000 0.944 145 T CB 0.095 69.010 68.868 0.079 0.000 1.883 145 T HN 0.618 nan 8.240 nan 0.000 0.541 146 Y N -0.958 119.352 120.300 0.018 0.000 2.710 146 Y HA 0.260 4.810 4.550 0.000 0.000 0.278 146 Y C 1.123 177.029 175.900 0.011 0.000 1.014 146 Y CA 0.570 58.679 58.100 0.014 0.000 1.227 146 Y CB 0.306 38.772 38.460 0.010 0.000 1.408 146 Y HN 0.716 nan 8.280 nan 0.000 0.580 147 D N -0.615 119.724 120.400 -0.102 0.000 2.449 147 D HA 0.054 4.694 4.640 0.000 0.000 0.210 147 D C 1.608 177.846 176.300 -0.103 0.000 1.094 147 D CA 0.330 54.236 54.000 -0.157 0.000 0.846 147 D CB -0.166 40.609 40.800 -0.041 0.000 1.003 147 D HN 0.322 nan 8.370 nan 0.000 0.504 148 M N 1.116 120.680 119.600 -0.059 0.000 2.431 148 M HA 0.252 4.732 4.480 0.000 0.000 0.237 148 M C -0.596 175.678 176.300 -0.043 0.000 1.130 148 M CA -0.110 55.168 55.300 -0.037 0.000 1.002 148 M CB 0.704 33.299 32.600 -0.008 0.000 1.524 148 M HN -0.076 nan 8.290 nan 0.000 0.482 149 V N 2.352 122.220 119.914 -0.076 0.000 2.481 149 V HA 0.179 4.299 4.120 0.000 0.000 0.286 149 V C 0.232 176.282 176.094 -0.074 0.000 1.042 149 V CA 0.052 62.315 62.300 -0.063 0.000 0.928 149 V CB 1.417 33.202 31.823 -0.063 0.000 0.986 149 V HN 0.605 nan 8.190 nan 0.000 0.462 150 D N 5.335 125.710 120.400 -0.042 0.000 2.995 150 D HA 0.212 4.852 4.640 0.000 0.000 0.289 150 D C 0.432 176.718 176.300 -0.024 0.000 1.116 150 D CA 0.541 54.519 54.000 -0.036 0.000 0.994 150 D CB 0.907 41.692 40.800 -0.025 0.000 1.209 150 D HN 0.611 nan 8.370 nan 0.000 0.458 151 A N 1.871 124.684 122.820 -0.012 0.000 2.310 151 A HA 0.502 4.822 4.320 0.000 0.000 0.304 151 A C 0.504 178.092 177.584 0.006 0.000 1.231 151 A CA -0.807 51.229 52.037 -0.003 0.000 0.799 151 A CB 0.460 19.459 19.000 -0.000 0.000 1.162 151 A HN 0.379 nan 8.150 nan 0.000 0.486 152 L N 2.283 123.512 121.223 0.010 0.000 2.679 152 L HA 0.211 4.551 4.340 0.000 0.000 0.241 152 L C 0.986 177.871 176.870 0.024 0.000 1.441 152 L CA -0.558 54.296 54.840 0.023 0.000 1.181 152 L CB -1.339 40.736 42.059 0.027 0.000 1.451 152 L HN 0.778 nan 8.230 nan 0.000 0.446 153 R N 0.005 120.520 120.500 0.024 0.000 2.822 153 R HA 0.590 4.930 4.340 0.000 0.000 0.277 153 R C 0.372 176.694 176.300 0.037 0.000 1.102 153 R CA -0.002 56.112 56.100 0.023 0.000 1.207 153 R CB 0.128 30.439 30.300 0.019 0.000 1.139 153 R HN 0.333 nan 8.270 nan 0.000 0.557 154 G N -0.631 108.189 108.800 0.033 0.000 3.122 154 G HA2 0.676 4.636 3.960 0.000 0.000 0.180 154 G HA3 0.676 4.636 3.960 0.000 0.000 0.180 154 G C -0.587 174.347 174.900 0.057 0.000 1.279 154 G CA -0.585 44.543 45.100 0.047 0.000 0.987 154 G HN 0.792 nan 8.290 nan 0.000 0.589 155 M N -1.820 117.817 119.600 0.062 0.000 2.918 155 M HA 0.449 4.929 4.480 0.000 0.000 0.272 155 M C -2.706 173.632 176.300 0.063 0.000 1.082 155 M CA -0.906 54.430 55.300 0.060 0.000 0.799 155 M CB 1.989 34.639 32.600 0.084 0.000 1.659 155 M HN 0.316 nan 8.290 nan 0.000 0.533 156 D N 1.903 122.329 120.400 0.044 0.000 2.248 156 D HA 0.774 5.414 4.640 0.000 0.000 0.246 156 D C -1.171 175.163 176.300 0.057 0.000 1.027 156 D CA -0.159 53.865 54.000 0.040 0.000 0.853 156 D CB 2.544 43.350 40.800 0.011 0.000 1.243 156 D HN 0.657 nan 8.370 nan 0.000 0.462 157 I N 1.672 122.291 120.570 0.081 0.000 2.468 157 I HA 0.383 4.553 4.170 0.000 0.000 0.285 157 I C 0.670 176.850 176.117 0.105 0.000 1.039 157 I CA -0.693 60.678 61.300 0.119 0.000 1.074 157 I CB 1.829 39.970 38.000 0.236 0.000 1.228 157 I HN 0.320 nan 8.210 nan 0.000 0.436 158 A N 5.239 128.105 122.820 0.075 0.000 3.037 158 A HA 0.735 5.055 4.320 0.000 0.000 0.177 158 A C 0.352 178.005 177.584 0.115 0.000 2.075 158 A CA -0.152 51.924 52.037 0.065 0.000 0.991 158 A CB 0.488 19.508 19.000 0.032 0.000 1.893 158 A HN 0.948 nan 8.150 nan 0.000 0.828 159 V N -0.787 119.178 119.914 0.084 0.000 5.540 159 V HA 0.074 4.194 4.120 0.000 0.000 0.235 159 V C -0.658 175.470 176.094 0.057 0.000 1.012 159 V CA -0.304 62.044 62.300 0.079 0.000 1.458 159 V CB -0.858 31.046 31.823 0.136 0.000 0.288 159 V HN 0.896 nan 8.190 nan 0.000 0.438 160 V N 5.632 125.556 119.914 0.016 0.000 3.376 160 V HA 0.738 4.858 4.120 0.000 0.000 0.303 160 V C 0.798 176.890 176.094 -0.003 0.000 1.100 160 V CA 1.000 63.304 62.300 0.008 0.000 1.126 160 V CB 1.663 33.479 31.823 -0.012 0.000 1.085 160 V HN 1.024 nan 8.190 nan 0.000 0.480 161 T N -0.072 114.481 114.554 -0.003 0.000 2.893 161 T HA 0.153 4.503 4.350 0.000 0.000 0.337 161 T C 0.451 175.140 174.700 -0.018 0.000 1.587 161 T CA -0.350 61.742 62.100 -0.014 0.000 1.066 161 T CB 1.533 70.396 68.868 -0.007 0.000 1.414 161 T HN 0.640 nan 8.240 nan 0.000 0.488 162 T N 1.370 115.909 114.554 -0.024 0.000 3.055 162 T HA 0.214 4.564 4.350 0.000 0.000 0.265 162 T C 1.117 175.783 174.700 -0.057 0.000 1.111 162 T CA 0.726 62.809 62.100 -0.029 0.000 1.118 162 T CB -0.192 68.666 68.868 -0.017 0.000 0.909 162 T HN 0.835 nan 8.240 nan 0.000 0.501 163 A N 1.609 124.387 122.820 -0.070 0.000 2.520 163 A HA 0.169 4.489 4.320 0.000 0.000 0.245 163 A C 1.027 178.567 177.584 -0.072 0.000 1.072 163 A CA -0.126 51.851 52.037 -0.100 0.000 0.761 163 A CB 0.326 19.256 19.000 -0.117 0.000 1.004 163 A HN 0.457 nan 8.150 nan 0.000 0.499 164 E N 1.223 121.375 120.200 -0.079 0.000 2.033 164 E HA -0.007 4.343 4.350 0.000 0.000 0.194 164 E C 0.631 177.198 176.600 -0.054 0.000 0.960 164 E CA 0.972 57.341 56.400 -0.052 0.000 0.842 164 E CB -0.471 29.203 29.700 -0.044 0.000 0.816 164 E HN 0.840 nan 8.360 nan 0.000 0.468 165 T N 1.760 116.275 114.554 -0.066 0.000 2.870 165 T HA -0.016 4.334 4.350 0.000 0.000 0.300 165 T C 0.701 175.330 174.700 -0.118 0.000 0.989 165 T CA -0.304 61.756 62.100 -0.067 0.000 1.139 165 T CB 0.806 69.644 68.868 -0.051 0.000 0.920 165 T HN 0.174 nan 8.240 nan 0.000 0.537 166 D N 1.062 121.383 120.400 -0.132 0.000 2.392 166 D HA -0.142 4.498 4.640 0.000 0.000 0.228 166 D C 1.176 177.246 176.300 -0.383 0.000 1.003 166 D CA 0.399 54.224 54.000 -0.292 0.000 0.917 166 D CB 0.045 40.692 40.800 -0.256 0.000 0.890 166 D HN 0.758 nan 8.370 nan 0.000 0.532 167 E N 1.466 121.545 120.200 -0.201 0.000 2.008 167 E HA -0.181 4.169 4.350 0.000 0.000 0.191 167 E C 1.875 178.413 176.600 -0.103 0.000 0.986 167 E CA 1.301 57.628 56.400 -0.122 0.000 0.807 167 E CB -0.090 29.598 29.700 -0.020 0.000 0.766 167 E HN 0.306 nan 8.360 nan 0.000 0.450 168 E N 0.243 120.357 120.200 -0.144 0.000 2.035 168 E HA -0.313 4.037 4.350 0.000 0.000 0.204 168 E C 2.124 178.584 176.600 -0.233 0.000 1.025 168 E CA 1.325 57.524 56.400 -0.335 0.000 0.835 168 E CB -0.438 29.013 29.700 -0.415 0.000 0.764 168 E HN 0.409 nan 8.360 nan 0.000 0.457 169 A N 1.483 124.160 122.820 -0.238 0.000 1.948 169 A HA -0.280 4.040 4.320 0.000 0.000 0.220 169 A C 2.085 179.512 177.584 -0.262 0.000 1.177 169 A CA 2.023 53.929 52.037 -0.219 0.000 0.636 169 A CB -0.588 18.281 19.000 -0.218 0.000 0.815 169 A HN 0.055 nan 8.150 nan 0.000 0.449 170 R N 0.309 120.557 120.500 -0.420 0.000 2.117 170 R HA -0.129 4.211 4.340 0.000 0.000 0.243 170 R C 2.057 178.298 176.300 -0.099 0.000 1.143 170 R CA 2.005 57.855 56.100 -0.417 0.000 0.968 170 R CB -1.015 29.032 30.300 -0.422 0.000 0.863 170 R HN 0.458 nan 8.270 nan 0.000 0.444 171 A N 0.763 123.591 122.820 0.013 0.000 1.835 171 A HA -0.158 4.162 4.320 0.000 0.000 0.215 171 A C 2.262 179.924 177.584 0.130 0.000 1.199 171 A CA 1.546 53.667 52.037 0.141 0.000 0.615 171 A CB -1.070 18.130 19.000 0.334 0.000 0.838 171 A HN 0.444 nan 8.150 nan 0.000 0.444 172 L N -0.449 120.832 121.223 0.097 0.000 2.010 172 L HA -0.247 4.093 4.340 0.000 0.000 0.219 172 L C 2.333 179.261 176.870 0.097 0.000 1.077 172 L CA 2.067 56.973 54.840 0.111 0.000 0.773 172 L CB -0.234 41.864 42.059 0.065 0.000 0.892 172 L HN 0.464 nan 8.230 nan 0.000 0.436 173 L N -0.804 120.421 121.223 0.002 0.000 2.313 173 L HA -0.142 4.198 4.340 0.000 0.000 0.214 173 L C 2.445 179.473 176.870 0.263 0.000 1.119 173 L CA 1.046 55.800 54.840 -0.144 0.000 0.809 173 L CB -0.438 41.280 42.059 -0.569 0.000 0.933 173 L HN 0.454 nan 8.230 nan 0.000 0.449 174 E N 0.970 121.363 120.200 0.322 0.000 2.046 174 E HA -0.135 4.215 4.350 0.000 0.000 0.190 174 E C 1.790 178.546 176.600 0.260 0.000 0.982 174 E CA 0.557 57.175 56.400 0.364 0.000 0.800 174 E CB 0.072 29.941 29.700 0.283 0.000 0.756 174 E HN 0.425 nan 8.360 nan 0.000 0.449 175 L N 1.417 122.767 121.223 0.213 0.000 2.869 175 L HA 0.002 4.342 4.340 0.000 0.000 0.259 175 L C 0.796 177.799 176.870 0.222 0.000 1.162 175 L CA 0.270 55.221 54.840 0.185 0.000 0.975 175 L CB -0.075 42.082 42.059 0.163 0.000 1.217 175 L HN 0.257 nan 8.230 nan 0.000 0.418 176 L N -0.830 120.558 121.223 0.276 0.000 3.635 176 L HA 0.279 4.619 4.340 0.000 0.000 0.338 176 L C 0.945 177.988 176.870 0.288 0.000 1.275 176 L CA -0.068 54.964 54.840 0.320 0.000 1.092 176 L CB 0.845 43.154 42.059 0.418 0.000 1.465 176 L HN 0.251 nan 8.230 nan 0.000 0.625 177 G N 0.412 109.341 108.800 0.215 0.000 2.204 177 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 177 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 177 G C -0.300 174.554 174.900 -0.077 0.000 1.062 177 G CA -0.379 44.759 45.100 0.063 0.000 0.798 177 G HN 0.142 nan 8.290 nan 0.000 0.496 178 F N 2.401 122.271 119.950 -0.133 0.000 2.334 178 F HA 0.375 4.902 4.527 0.000 0.000 0.365 178 F C -1.188 174.225 175.800 -0.645 0.000 1.124 178 F CA -2.498 55.258 58.000 -0.407 0.000 1.166 178 F CB 1.274 39.960 39.000 -0.522 0.000 1.355 178 F HN -0.027 nan 8.300 nan 0.000 0.532 179 P HA -0.094 nan 4.420 nan 0.000 0.260 179 P C -0.728 176.363 177.300 -0.349 0.000 1.172 179 P CA 0.640 63.642 63.100 -0.163 0.000 0.760 179 P CB 0.272 32.028 31.700 0.094 0.000 0.773 180 F N 2.697 122.699 119.950 0.087 0.000 2.676 180 F HA 0.262 4.789 4.527 0.000 0.000 0.371 180 F C 1.456 177.271 175.800 0.025 0.000 1.141 180 F CA -0.933 57.111 58.000 0.072 0.000 1.133 180 F CB 1.270 40.334 39.000 0.108 0.000 1.376 180 F HN 0.142 nan 8.300 nan 0.000 0.491 181 R N 4.492 125.077 120.500 0.141 0.000 4.510 181 R HA 0.044 4.384 4.340 0.000 0.000 0.170 181 R C 0.030 176.387 176.300 0.095 0.000 1.906 181 R CA 0.139 56.268 56.100 0.048 0.000 1.492 181 R CB -0.390 29.871 30.300 -0.064 0.000 1.383 181 R HN 0.609 nan 8.270 nan 0.000 0.823 182 K N 0.000 120.479 120.400 0.131 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.344 56.287 0.095 0.000 0.838 182 K CB 0.000 32.548 32.500 0.080 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543