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 3niw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KYKLIVLDLD GTLTNSKKEI SSRNRETLIR IQEQGIRLVL ASGRPTYGIV DATA SEQUENCE PLANELRXNE FGGFILSYNG GEIINWESKE XXYENVLPNE VVPVLYECAR DATA SEQUENCE TNHLSILTYD GAEIVTENSL DPYVQKEAFL NKXAIRETND FLTDITLPVA DATA SEQUENCE KCLIVGDAGK LIPVESELCI RLQGKINVFR SEPYFLELVP QGIDKALSLS DATA SEQUENCE VLLENIGXTR EEVIAIGDGY NDLSXIKFAG XGVAXGNAQE PVKKAADYIT DATA SEQUENCE LTNDEDGVAE AIERIF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.446 176.600 -0.257 0.000 0.988 2 K CA 0.000 56.136 56.287 -0.251 0.000 0.838 2 K CB 0.000 32.225 32.500 -0.458 0.000 1.064 3 Y N 2.546 122.873 120.300 0.046 0.000 2.319 3 Y HA 0.285 4.840 4.550 0.009 0.000 0.328 3 Y C 0.916 176.928 175.900 0.186 0.000 1.133 3 Y CA 0.103 58.253 58.100 0.084 0.000 1.265 3 Y CB 1.456 39.924 38.460 0.013 0.000 1.218 3 Y HN 0.131 nan 8.280 nan 0.000 0.508 4 K N 2.154 122.719 120.400 0.275 0.000 2.440 4 K HA 0.266 4.592 4.320 0.010 0.000 0.207 4 K C -1.113 175.585 176.600 0.163 0.000 1.112 4 K CA 0.008 56.404 56.287 0.182 0.000 1.036 4 K CB 0.857 33.426 32.500 0.116 0.000 0.935 4 K HN 0.426 nan 8.250 nan 0.000 0.564 5 L N 1.115 122.448 121.223 0.183 0.000 2.455 5 L HA 0.501 4.846 4.340 0.010 0.000 0.264 5 L C -1.812 175.135 176.870 0.128 0.000 0.968 5 L CA -0.585 54.339 54.840 0.140 0.000 0.827 5 L CB 1.842 43.970 42.059 0.115 0.000 1.317 5 L HN -0.070 nan 8.230 nan 0.000 0.407 6 I N 5.032 125.665 120.570 0.103 0.000 2.406 6 I HA 0.526 4.702 4.170 0.010 0.000 0.290 6 I C -0.914 175.240 176.117 0.061 0.000 0.999 6 I CA -0.926 60.418 61.300 0.073 0.000 1.124 6 I CB 1.982 40.026 38.000 0.073 0.000 1.289 6 I HN 0.213 nan 8.210 nan 0.000 0.441 7 V N 7.352 127.293 119.914 0.045 0.000 2.417 7 V HA 0.508 4.634 4.120 0.010 0.000 0.291 7 V C -0.171 175.938 176.094 0.025 0.000 1.024 7 V CA -0.544 61.781 62.300 0.041 0.000 0.861 7 V CB 1.654 33.501 31.823 0.041 0.000 0.985 7 V HN 0.467 nan 8.190 nan 0.000 0.436 8 L N 3.170 124.405 121.223 0.021 0.000 2.362 8 L HA 0.589 4.935 4.340 0.010 0.000 0.275 8 L C -0.279 176.593 176.870 0.003 0.000 0.998 8 L CA -0.651 54.196 54.840 0.011 0.000 0.820 8 L CB 1.997 44.062 42.059 0.009 0.000 1.270 8 L HN 0.502 nan 8.230 nan 0.000 0.415 9 D N 1.178 121.579 120.400 0.002 0.000 2.360 9 D HA 0.238 4.883 4.640 0.010 0.000 0.242 9 D C 0.538 176.836 176.300 -0.003 0.000 1.184 9 D CA 0.070 54.070 54.000 -0.001 0.000 0.930 9 D CB 1.254 42.055 40.800 0.002 0.000 1.161 9 D HN 0.349 nan 8.370 nan 0.000 0.447 10 L N 0.270 121.490 121.223 -0.005 0.000 2.370 10 L HA 0.140 4.486 4.340 0.010 0.000 0.191 10 L C 0.562 177.437 176.870 0.008 0.000 1.203 10 L CA 0.008 54.845 54.840 -0.005 0.000 0.825 10 L CB -0.300 41.748 42.059 -0.017 0.000 1.048 10 L HN 0.315 nan 8.230 nan 0.000 0.487 11 D N 0.972 121.383 120.400 0.019 0.000 2.417 11 D HA 0.169 4.815 4.640 0.010 0.000 0.250 11 D C 0.867 177.181 176.300 0.024 0.000 1.166 11 D CA 1.172 55.190 54.000 0.031 0.000 0.881 11 D CB 1.200 42.030 40.800 0.051 0.000 1.164 11 D HN 0.567 nan 8.370 nan 0.000 0.467 12 G N 2.173 110.985 108.800 0.021 0.000 2.179 12 G HA2 -0.302 3.664 3.960 0.010 0.000 0.260 12 G HA3 -0.302 3.664 3.960 0.010 0.000 0.260 12 G C 0.859 175.763 174.900 0.005 0.000 0.977 12 G CA 0.842 45.949 45.100 0.012 0.000 0.641 12 G HN 0.566 nan 8.290 nan 0.000 0.533 13 T N -0.927 113.631 114.554 0.008 0.000 3.413 13 T HA 0.295 4.651 4.350 0.010 0.000 0.187 13 T C 1.807 176.513 174.700 0.009 0.000 0.961 13 T CA 0.681 62.785 62.100 0.006 0.000 1.085 13 T CB -0.409 68.462 68.868 0.004 0.000 1.345 13 T HN 0.442 nan 8.240 nan 0.000 0.326 14 L N 2.592 123.819 121.223 0.007 0.000 2.056 14 L HA 0.191 4.537 4.340 0.010 0.000 0.207 14 L C 1.151 178.026 176.870 0.008 0.000 1.078 14 L CA 1.531 56.375 54.840 0.006 0.000 0.749 14 L CB -0.862 41.197 42.059 0.001 0.000 0.901 14 L HN 0.541 nan 8.230 nan 0.000 0.433 15 T N -1.202 113.358 114.554 0.010 0.000 2.922 15 T HA 0.413 4.769 4.350 0.010 0.000 0.285 15 T C 0.225 174.935 174.700 0.016 0.000 1.005 15 T CA -0.564 61.545 62.100 0.014 0.000 1.061 15 T CB 0.930 69.809 68.868 0.019 0.000 1.007 15 T HN 0.449 nan 8.240 nan 0.000 0.502 16 N N 0.884 119.594 118.700 0.017 0.000 2.443 16 N HA 0.239 4.985 4.740 0.010 0.000 0.294 16 N C 1.153 176.674 175.510 0.019 0.000 1.289 16 N CA -0.771 52.288 53.050 0.016 0.000 0.966 16 N CB -0.395 38.101 38.487 0.014 0.000 1.122 16 N HN 0.469 nan 8.380 nan 0.000 0.569 17 S N -1.234 114.476 115.700 0.016 0.000 2.447 17 S HA -0.036 4.440 4.470 0.010 0.000 0.233 17 S C 0.875 175.488 174.600 0.020 0.000 1.006 17 S CA 0.962 59.173 58.200 0.018 0.000 0.957 17 S CB -0.317 62.890 63.200 0.013 0.000 0.773 17 S HN 0.512 nan 8.310 nan 0.000 0.507 18 K N 0.851 121.263 120.400 0.020 0.000 2.469 18 K HA 0.186 4.512 4.320 0.010 0.000 0.201 18 K C -0.019 176.600 176.600 0.031 0.000 1.028 18 K CA -0.021 56.279 56.287 0.022 0.000 1.170 18 K CB 0.296 32.806 32.500 0.017 0.000 0.874 18 K HN -0.098 nan 8.250 nan 0.000 0.507 19 K N 0.445 120.865 120.400 0.034 0.000 3.160 19 K HA -0.206 4.120 4.320 0.010 0.000 0.280 19 K C -0.920 175.702 176.600 0.035 0.000 1.154 19 K CA 0.984 57.295 56.287 0.040 0.000 0.822 19 K CB -2.025 30.509 32.500 0.057 0.000 1.239 19 K HN 0.472 nan 8.250 nan 0.000 0.489 20 E N -0.150 120.067 120.200 0.028 0.000 2.221 20 E HA 0.474 4.830 4.350 0.010 0.000 0.268 20 E C 0.215 176.826 176.600 0.019 0.000 0.933 20 E CA -0.943 55.472 56.400 0.025 0.000 0.809 20 E CB 1.362 31.077 29.700 0.024 0.000 1.190 20 E HN 0.069 nan 8.360 nan 0.000 0.406 21 I N 2.481 123.061 120.570 0.017 0.000 2.352 21 I HA 0.027 4.203 4.170 0.010 0.000 0.290 21 I C 0.743 176.869 176.117 0.015 0.000 1.036 21 I CA -0.277 61.031 61.300 0.013 0.000 1.336 21 I CB 0.747 38.753 38.000 0.011 0.000 1.407 21 I HN 0.471 nan 8.210 nan 0.000 0.497 22 S N 3.730 119.438 115.700 0.013 0.000 2.573 22 S HA -0.008 4.468 4.470 0.010 0.000 0.277 22 S C 1.367 175.974 174.600 0.013 0.000 1.346 22 S CA -0.130 58.078 58.200 0.013 0.000 1.034 22 S CB 1.219 64.426 63.200 0.012 0.000 0.879 22 S HN 0.781 nan 8.310 nan 0.000 0.528 23 S N 1.866 117.574 115.700 0.013 0.000 2.399 23 S HA -0.181 4.294 4.470 0.010 0.000 0.231 23 S C 1.850 176.455 174.600 0.009 0.000 1.022 23 S CA 0.841 59.048 58.200 0.012 0.000 0.983 23 S CB -0.588 62.619 63.200 0.012 0.000 0.803 23 S HN 0.826 nan 8.310 nan 0.000 0.480 24 R N 1.458 121.963 120.500 0.009 0.000 2.075 24 R HA -0.037 4.309 4.340 0.010 0.000 0.232 24 R C 1.867 178.171 176.300 0.006 0.000 1.126 24 R CA 1.499 57.603 56.100 0.008 0.000 0.963 24 R CB -0.362 29.944 30.300 0.010 0.000 0.858 24 R HN 0.381 nan 8.270 nan 0.000 0.435 25 N N 0.670 119.375 118.700 0.008 0.000 2.084 25 N HA -0.187 4.558 4.740 0.010 0.000 0.190 25 N C 1.723 177.234 175.510 0.001 0.000 1.030 25 N CA 1.209 54.263 53.050 0.006 0.000 0.849 25 N CB -0.325 38.168 38.487 0.009 0.000 1.012 25 N HN 0.255 nan 8.380 nan 0.000 0.423 26 R N 1.107 121.610 120.500 0.005 0.000 2.083 26 R HA -0.094 4.251 4.340 0.010 0.000 0.237 26 R C 1.441 177.740 176.300 -0.002 0.000 1.137 26 R CA 1.301 57.405 56.100 0.006 0.000 0.951 26 R CB 0.038 30.346 30.300 0.013 0.000 0.851 26 R HN 0.141 nan 8.270 nan 0.000 0.434 27 E N -0.193 120.006 120.200 -0.002 0.000 2.106 27 E HA -0.106 4.249 4.350 0.010 0.000 0.192 27 E C 1.999 178.582 176.600 -0.028 0.000 0.984 27 E CA 1.646 58.041 56.400 -0.010 0.000 0.806 27 E CB -0.284 29.414 29.700 -0.003 0.000 0.750 27 E HN 0.417 nan 8.360 nan 0.000 0.458 28 T N 1.892 116.431 114.554 -0.024 0.000 2.746 28 T HA -0.081 4.274 4.350 0.010 0.000 0.267 28 T C 2.142 176.802 174.700 -0.066 0.000 1.039 28 T CA 0.821 62.898 62.100 -0.037 0.000 1.142 28 T CB -0.170 68.688 68.868 -0.015 0.000 0.866 28 T HN 0.078 nan 8.240 nan 0.000 0.444 29 L N 0.057 121.247 121.223 -0.055 0.000 2.109 29 L HA 0.055 4.400 4.340 0.010 0.000 0.207 29 L C 2.409 179.206 176.870 -0.122 0.000 1.086 29 L CA 0.920 55.715 54.840 -0.075 0.000 0.760 29 L CB -0.522 41.515 42.059 -0.037 0.000 0.910 29 L HN 0.244 nan 8.230 nan 0.000 0.437 30 I N -0.486 120.028 120.570 -0.094 0.000 2.179 30 I HA -0.292 3.884 4.170 0.010 0.000 0.242 30 I C 2.794 178.773 176.117 -0.230 0.000 1.088 30 I CA 1.309 62.529 61.300 -0.133 0.000 1.357 30 I CB -0.327 37.657 38.000 -0.027 0.000 1.051 30 I HN 0.194 nan 8.210 nan 0.000 0.409 31 R N 0.191 120.597 120.500 -0.156 0.000 2.091 31 R HA -0.182 4.163 4.340 0.010 0.000 0.238 31 R C 2.328 178.486 176.300 -0.236 0.000 1.136 31 R CA 1.461 57.462 56.100 -0.165 0.000 0.959 31 R CB -0.491 29.745 30.300 -0.107 0.000 0.856 31 R HN 0.261 nan 8.270 nan 0.000 0.437 32 I N 1.496 121.915 120.570 -0.251 0.000 2.394 32 I HA -0.236 3.940 4.170 0.010 0.000 0.251 32 I C 2.077 177.978 176.117 -0.360 0.000 1.136 32 I CA 1.494 62.598 61.300 -0.327 0.000 1.425 32 I CB -0.056 37.734 38.000 -0.349 0.000 1.079 32 I HN 0.149 nan 8.210 nan 0.000 0.425 33 Q N -0.257 119.285 119.800 -0.429 0.000 2.079 33 Q HA -0.215 4.130 4.340 0.010 0.000 0.200 33 Q C 2.072 177.615 176.000 -0.762 0.000 0.974 33 Q CA 1.576 57.007 55.803 -0.620 0.000 0.840 33 Q CB -0.184 27.996 28.738 -0.931 0.000 0.898 33 Q HN 0.561 nan 8.270 nan 0.000 0.430 34 E N 0.793 120.562 120.200 -0.718 0.000 2.160 34 E HA -0.204 4.151 4.350 0.010 0.000 0.195 34 E C 1.684 178.172 176.600 -0.187 0.000 0.991 34 E CA 0.809 56.984 56.400 -0.375 0.000 0.810 34 E CB 0.043 29.625 29.700 -0.196 0.000 0.742 34 E HN 0.377 nan 8.360 nan 0.000 0.466 35 Q N -0.875 118.797 119.800 -0.213 0.000 2.482 35 Q HA 0.003 4.349 4.340 0.010 0.000 0.209 35 Q C 0.915 176.841 176.000 -0.124 0.000 0.961 35 Q CA 0.514 56.224 55.803 -0.154 0.000 0.945 35 Q CB 0.612 29.233 28.738 -0.194 0.000 1.012 35 Q HN 0.429 nan 8.270 nan 0.000 0.515 36 G N 0.475 109.200 108.800 -0.126 0.000 2.159 36 G HA2 -0.187 3.779 3.960 0.010 0.000 0.227 36 G HA3 -0.187 3.779 3.960 0.010 0.000 0.227 36 G C 0.070 174.943 174.900 -0.045 0.000 0.986 36 G CA -0.463 44.608 45.100 -0.048 0.000 0.651 36 G HN 0.214 nan 8.290 nan 0.000 0.523 37 I N 1.179 121.677 120.570 -0.119 0.000 2.428 37 I HA 0.418 4.593 4.170 0.010 0.000 0.289 37 I C 0.971 177.064 176.117 -0.040 0.000 1.019 37 I CA -0.367 60.884 61.300 -0.080 0.000 1.351 37 I CB 0.997 38.876 38.000 -0.201 0.000 1.412 37 I HN 0.099 nan 8.210 nan 0.000 0.513 38 R N 5.655 126.185 120.500 0.049 0.000 2.474 38 R HA 0.695 5.041 4.340 0.010 0.000 0.295 38 R C -0.794 175.574 176.300 0.114 0.000 0.980 38 R CA -0.810 55.353 56.100 0.105 0.000 0.934 38 R CB 1.845 32.255 30.300 0.182 0.000 1.101 38 R HN 0.470 nan 8.270 nan 0.000 0.469 39 L N 2.233 123.530 121.223 0.123 0.000 2.334 39 L HA 0.613 4.959 4.340 0.010 0.000 0.273 39 L C -0.660 176.311 176.870 0.168 0.000 1.013 39 L CA -1.164 53.741 54.840 0.109 0.000 0.816 39 L CB 2.066 44.165 42.059 0.066 0.000 1.278 39 L HN 0.286 nan 8.230 nan 0.000 0.431 40 V N 3.662 123.657 119.914 0.135 0.000 2.531 40 V HA 0.405 4.531 4.120 0.010 0.000 0.301 40 V C -0.192 175.943 176.094 0.068 0.000 1.034 40 V CA -0.507 61.880 62.300 0.143 0.000 0.865 40 V CB 2.161 34.059 31.823 0.125 0.000 0.995 40 V HN 0.497 nan 8.190 nan 0.000 0.424 41 L N 4.346 125.592 121.223 0.040 0.000 2.257 41 L HA 0.809 5.154 4.340 0.010 0.000 0.290 41 L C 0.261 177.121 176.870 -0.017 0.000 1.044 41 L CA -0.348 54.486 54.840 -0.010 0.000 0.810 41 L CB 1.457 43.480 42.059 -0.060 0.000 1.193 41 L HN 0.763 nan 8.230 nan 0.000 0.425 42 A N 3.034 125.845 122.820 -0.015 0.000 2.311 42 A HA 0.742 5.068 4.320 0.010 0.000 0.306 42 A C -0.455 177.115 177.584 -0.023 0.000 1.189 42 A CA -0.387 51.640 52.037 -0.018 0.000 0.791 42 A CB 1.710 20.703 19.000 -0.010 0.000 1.172 42 A HN 0.580 nan 8.150 nan 0.000 0.481 43 S N 1.117 116.796 115.700 -0.034 0.000 2.565 43 S HA 0.572 5.048 4.470 0.010 0.000 0.269 43 S C 0.958 175.538 174.600 -0.032 0.000 1.153 43 S CA 0.247 58.428 58.200 -0.033 0.000 0.835 43 S CB 1.088 64.252 63.200 -0.060 0.000 1.122 43 S HN 1.494 nan 8.310 nan 0.000 0.462 44 G N 1.632 110.435 108.800 0.006 0.000 2.509 44 G HA2 0.032 3.998 3.960 0.010 0.000 0.218 44 G HA3 0.032 3.998 3.960 0.010 0.000 0.218 44 G C 0.564 175.415 174.900 -0.082 0.000 1.124 44 G CA 0.159 45.281 45.100 0.037 0.000 0.776 44 G HN 0.711 nan 8.290 nan 0.000 0.547 45 R N 1.128 121.539 120.500 -0.149 0.000 2.756 45 R HA 0.139 4.485 4.340 0.010 0.000 0.264 45 R C -2.087 173.830 176.300 -0.638 0.000 1.026 45 R CA -1.150 54.779 56.100 -0.284 0.000 1.121 45 R CB -0.009 30.166 30.300 -0.207 0.000 0.999 45 R HN 0.150 nan 8.270 nan 0.000 0.449 46 P HA -0.052 nan 4.420 nan 0.000 0.270 46 P C 0.205 177.059 177.300 -0.743 0.000 1.223 46 P CA -0.020 62.266 63.100 -1.358 0.000 0.785 46 P CB 0.483 31.450 31.700 -1.221 0.000 0.923 47 T N 0.932 115.129 114.554 -0.594 0.000 2.649 47 T HA -0.234 4.121 4.350 0.010 0.000 0.268 47 T C 1.408 175.867 174.700 -0.402 0.000 1.036 47 T CA 2.025 63.918 62.100 -0.345 0.000 1.157 47 T CB -1.122 67.678 68.868 -0.112 0.000 0.861 47 T HN 0.460 nan 8.240 nan 0.000 0.445 48 Y N 0.808 120.988 120.300 -0.199 0.000 2.583 48 Y HA 0.222 4.777 4.550 0.009 0.000 0.293 48 Y C 2.466 178.282 175.900 -0.140 0.000 1.157 48 Y CA 0.159 58.177 58.100 -0.137 0.000 1.315 48 Y CB -0.229 38.207 38.460 -0.040 0.000 1.021 48 Y HN 0.279 nan 8.280 nan 0.000 0.536 49 G N -0.609 108.127 108.800 -0.106 0.000 2.623 49 G HA2 -0.070 3.896 3.960 0.010 0.000 0.214 49 G HA3 -0.070 3.896 3.960 0.010 0.000 0.214 49 G C 1.368 176.173 174.900 -0.159 0.000 1.138 49 G CA 0.543 45.580 45.100 -0.105 0.000 0.794 49 G HN 0.419 nan 8.290 nan 0.000 0.535 50 I N -0.256 120.156 120.570 -0.263 0.000 3.339 50 I HA 0.040 4.216 4.170 0.010 0.000 0.285 50 I C 2.469 178.351 176.117 -0.392 0.000 1.201 50 I CA -0.014 61.111 61.300 -0.291 0.000 1.434 50 I CB 0.102 37.913 38.000 -0.315 0.000 1.152 50 I HN -0.091 nan 8.210 nan 0.000 0.443 51 V N 2.614 122.192 119.914 -0.560 0.000 2.317 51 V HA -0.213 3.913 4.120 0.010 0.000 0.251 51 V C -0.339 175.547 176.094 -0.347 0.000 1.065 51 V CA 2.422 64.285 62.300 -0.729 0.000 1.049 51 V CB -1.783 29.530 31.823 -0.850 0.000 0.651 51 V HN 0.307 nan 8.190 nan 0.000 0.450 52 P HA -0.095 nan 4.420 nan 0.000 0.217 52 P C 1.879 179.145 177.300 -0.057 0.000 1.150 52 P CA 1.351 64.417 63.100 -0.057 0.000 0.832 52 P CB -0.061 31.629 31.700 -0.016 0.000 0.787 53 L N -0.952 120.215 121.223 -0.094 0.000 2.056 53 L HA -0.097 4.249 4.340 0.010 0.000 0.207 53 L C 2.542 179.367 176.870 -0.076 0.000 1.078 53 L CA 1.503 56.301 54.840 -0.069 0.000 0.749 53 L CB -1.369 40.647 42.059 -0.072 0.000 0.901 53 L HN -0.077 nan 8.230 nan 0.000 0.433 54 A N 0.324 123.041 122.820 -0.171 0.000 1.933 54 A HA -0.201 4.124 4.320 0.010 0.000 0.218 54 A C 2.077 179.678 177.584 0.030 0.000 1.175 54 A CA 1.838 53.777 52.037 -0.164 0.000 0.628 54 A CB -0.508 18.169 19.000 -0.540 0.000 0.814 54 A HN 0.417 nan 8.150 nan 0.000 0.444 55 N N -0.361 118.374 118.700 0.059 0.000 2.142 55 N HA -0.135 4.610 4.740 0.010 0.000 0.186 55 N C 1.705 177.279 175.510 0.107 0.000 1.023 55 N CA 1.493 54.645 53.050 0.171 0.000 0.852 55 N CB -0.427 38.164 38.487 0.173 0.000 0.998 55 N HN 0.750 nan 8.380 nan 0.000 0.424 56 E N 0.579 120.815 120.200 0.061 0.000 2.118 56 E HA -0.077 4.279 4.350 0.010 0.000 0.195 56 E C 1.226 177.864 176.600 0.062 0.000 0.992 56 E CA 0.734 57.165 56.400 0.052 0.000 0.804 56 E CB -0.006 29.712 29.700 0.030 0.000 0.741 56 E HN 0.297 nan 8.360 nan 0.000 0.458 57 L N 0.601 121.863 121.223 0.066 0.000 2.612 57 L HA 0.176 4.521 4.340 0.010 0.000 0.230 57 L C 0.461 177.421 176.870 0.150 0.000 1.140 57 L CA -0.143 54.744 54.840 0.080 0.000 0.896 57 L CB -0.381 41.710 42.059 0.052 0.000 1.065 57 L HN 0.106 nan 8.230 nan 0.000 0.447 61 E N -0.289 119.771 120.200 -0.233 0.000 2.460 61 E HA 0.288 4.644 4.350 0.010 0.000 0.200 61 E C -0.469 175.689 176.600 -0.738 0.000 1.011 61 E CA 0.336 56.410 56.400 -0.544 0.000 0.912 61 E CB 0.189 29.421 29.700 -0.780 0.000 0.953 61 E HN 0.236 nan 8.360 nan 0.000 0.494 62 F N -0.147 119.783 119.950 -0.033 0.000 2.814 62 F HA 0.335 4.867 4.527 0.009 0.000 0.326 62 F C 0.980 176.754 175.800 -0.044 0.000 1.159 62 F CA -0.306 57.677 58.000 -0.028 0.000 1.234 62 F CB 1.284 40.277 39.000 -0.012 0.000 1.016 62 F HN -0.040 nan 8.300 nan 0.000 0.510 63 G N 0.950 109.753 108.800 0.005 0.000 2.273 63 G HA2 -0.174 3.791 3.960 0.010 0.000 0.280 63 G HA3 -0.174 3.791 3.960 0.010 0.000 0.280 63 G C 0.656 175.425 174.900 -0.218 0.000 1.047 63 G CA -0.041 44.988 45.100 -0.118 0.000 0.869 63 G HN 0.796 nan 8.290 nan 0.000 0.502 64 G N -1.195 107.548 108.800 -0.095 0.000 2.539 64 G HA2 0.612 4.578 3.960 0.010 0.000 0.258 64 G HA3 0.612 4.578 3.960 0.010 0.000 0.258 64 G C -0.396 174.378 174.900 -0.211 0.000 1.202 64 G CA -0.741 44.341 45.100 -0.030 0.000 0.851 64 G HN 0.283 nan 8.290 nan 0.000 0.556 65 F N -0.465 119.551 119.950 0.110 0.000 2.522 65 F HA 0.519 5.053 4.527 0.012 0.000 0.324 65 F C 0.434 176.256 175.800 0.036 0.000 1.077 65 F CA -0.647 57.407 58.000 0.091 0.000 0.944 65 F CB 2.266 41.304 39.000 0.063 0.000 1.175 65 F HN 0.122 nan 8.300 nan 0.000 0.468 66 I N 3.887 124.571 120.570 0.190 0.000 2.330 66 I HA 0.231 4.407 4.170 0.010 0.000 0.289 66 I C -1.051 175.114 176.117 0.081 0.000 1.001 66 I CA -0.709 60.614 61.300 0.037 0.000 1.193 66 I CB 1.384 39.307 38.000 -0.128 0.000 1.345 66 I HN 0.300 nan 8.210 nan 0.000 0.461 67 L N 7.113 128.360 121.223 0.039 0.000 2.353 67 L HA 0.241 4.587 4.340 0.010 0.000 0.269 67 L C 0.588 177.460 176.870 0.003 0.000 1.085 67 L CA 0.135 54.994 54.840 0.031 0.000 0.938 67 L CB 0.225 42.284 42.059 0.000 0.000 1.312 67 L HN 0.605 nan 8.230 nan 0.000 0.429 68 S N 0.826 116.534 115.700 0.013 0.000 2.652 68 S HA 0.453 4.929 4.470 0.010 0.000 0.270 68 S C 0.042 174.690 174.600 0.079 0.000 1.243 68 S CA -0.464 57.682 58.200 -0.090 0.000 0.999 68 S CB 0.293 63.354 63.200 -0.232 0.000 0.973 68 S HN 0.424 nan 8.310 nan 0.000 0.544 69 Y N 0.294 120.576 120.300 -0.030 0.000 3.168 69 Y HA -0.215 4.341 4.550 0.010 0.000 0.207 69 Y C 0.638 176.566 175.900 0.047 0.000 1.280 69 Y CA 0.588 58.690 58.100 0.002 0.000 1.235 69 Y CB -2.754 35.714 38.460 0.012 0.000 1.370 69 Y HN 0.904 nan 8.280 nan 0.000 0.537 70 N N -1.162 117.615 118.700 0.129 0.000 2.721 70 N HA -0.212 4.534 4.740 0.010 0.000 0.249 70 N C 1.161 176.717 175.510 0.077 0.000 1.072 70 N CA 2.138 55.244 53.050 0.093 0.000 0.710 70 N CB -1.178 37.376 38.487 0.112 0.000 0.993 70 N HN 1.429 nan 8.380 nan 0.000 0.547 71 G N -2.059 106.789 108.800 0.080 0.000 2.179 71 G HA2 -0.318 3.648 3.960 0.010 0.000 0.260 71 G HA3 -0.318 3.648 3.960 0.010 0.000 0.260 71 G C 1.287 176.287 174.900 0.166 0.000 0.977 71 G CA 0.864 45.992 45.100 0.047 0.000 0.641 71 G HN 0.826 nan 8.290 nan 0.000 0.533 72 G N -0.210 108.735 108.800 0.242 0.000 2.503 72 G HA2 0.125 4.090 3.960 0.010 0.000 0.221 72 G HA3 0.125 4.090 3.960 0.010 0.000 0.221 72 G C 0.579 175.671 174.900 0.321 0.000 1.131 72 G CA 1.394 46.659 45.100 0.276 0.000 0.756 72 G HN 0.634 nan 8.290 nan 0.000 0.572 73 E N -0.903 119.491 120.200 0.322 0.000 2.266 73 E HA 0.590 4.946 4.350 0.010 0.000 0.268 73 E C -1.164 175.586 176.600 0.249 0.000 0.879 73 E CA -0.630 55.952 56.400 0.303 0.000 0.762 73 E CB 2.501 32.367 29.700 0.278 0.000 1.199 73 E HN 0.053 nan 8.360 nan 0.000 0.422 74 I N 3.823 124.545 120.570 0.254 0.000 2.410 74 I HA 0.410 4.585 4.170 0.010 0.000 0.286 74 I C -0.758 175.512 176.117 0.254 0.000 1.009 74 I CA -0.515 60.903 61.300 0.197 0.000 1.111 74 I CB 0.994 39.060 38.000 0.111 0.000 1.262 74 I HN 0.324 nan 8.210 nan 0.000 0.443 75 I N 5.595 126.335 120.570 0.285 0.000 2.466 75 I HA 0.273 4.449 4.170 0.010 0.000 0.289 75 I C -0.054 176.250 176.117 0.312 0.000 1.026 75 I CA -0.692 60.777 61.300 0.282 0.000 1.078 75 I CB 1.851 39.996 38.000 0.242 0.000 1.249 75 I HN 0.488 nan 8.210 nan 0.000 0.429 76 N N 5.737 124.558 118.700 0.202 0.000 2.416 76 N HA -0.040 4.706 4.740 0.010 0.000 0.265 76 N C 0.449 175.946 175.510 -0.022 0.000 1.195 76 N CA 0.197 53.142 53.050 -0.175 0.000 0.943 76 N CB 0.898 39.277 38.487 -0.180 0.000 1.115 76 N HN 0.808 nan 8.380 nan 0.000 0.481 77 W N 3.813 124.960 121.300 -0.255 0.000 2.800 77 W HA -0.057 4.608 4.660 0.008 0.000 0.249 77 W C 1.276 177.710 176.519 -0.142 0.000 1.294 77 W CA 0.187 57.440 57.345 -0.154 0.000 1.402 77 W CB 0.505 29.890 29.460 -0.125 0.000 1.126 77 W HN 0.720 nan 8.180 nan 0.000 0.652 78 E N 0.509 120.556 120.200 -0.254 0.000 2.008 78 E HA -0.210 4.146 4.350 0.010 0.000 0.191 78 E C 2.340 178.769 176.600 -0.285 0.000 0.986 78 E CA 2.321 58.539 56.400 -0.302 0.000 0.807 78 E CB -0.352 29.219 29.700 -0.215 0.000 0.766 78 E HN 0.077 nan 8.360 nan 0.000 0.450 79 S N -0.536 115.044 115.700 -0.199 0.000 2.496 79 S HA 0.021 4.496 4.470 0.010 0.000 0.224 79 S C 0.705 175.230 174.600 -0.124 0.000 0.996 79 S CA 0.534 58.651 58.200 -0.138 0.000 0.927 79 S CB 0.146 63.301 63.200 -0.076 0.000 0.774 79 S HN 0.223 nan 8.310 nan 0.000 0.524 80 K N 0.151 120.471 120.400 -0.132 0.000 3.446 80 K HA -0.177 4.148 4.320 0.010 0.000 0.312 80 K C 0.016 176.636 176.600 0.033 0.000 1.329 80 K CA 1.217 57.467 56.287 -0.061 0.000 0.935 80 K CB -2.099 30.336 32.500 -0.108 0.000 1.281 80 K HN 0.812 nan 8.250 nan 0.000 0.457 85 E N 5.202 125.267 120.200 -0.224 0.000 2.502 85 E HA 0.230 4.586 4.350 0.010 0.000 0.261 85 E C -1.796 174.640 176.600 -0.274 0.000 0.974 85 E CA -0.540 55.776 56.400 -0.140 0.000 0.795 85 E CB 0.630 30.290 29.700 -0.067 0.000 1.385 85 E HN 0.487 nan 8.360 nan 0.000 0.400 86 N N 4.066 122.623 118.700 -0.239 0.000 2.527 86 N HA 0.219 4.965 4.740 0.010 0.000 0.236 86 N C -0.934 174.516 175.510 -0.100 0.000 0.999 86 N CA -0.311 52.630 53.050 -0.182 0.000 0.935 86 N CB 1.097 39.522 38.487 -0.104 0.000 1.132 86 N HN 0.299 nan 8.380 nan 0.000 0.511 87 V N 0.886 120.737 119.914 -0.105 0.000 3.019 87 V HA 0.604 4.730 4.120 0.010 0.000 0.317 87 V C 0.536 176.591 176.094 -0.064 0.000 1.094 87 V CA -1.206 61.033 62.300 -0.103 0.000 1.000 87 V CB 1.273 33.033 31.823 -0.106 0.000 1.060 87 V HN 0.305 nan 8.190 nan 0.000 0.443 88 L N 2.299 123.490 121.223 -0.053 0.000 2.485 88 L HA 0.279 4.625 4.340 0.010 0.000 0.275 88 L C -2.049 174.808 176.870 -0.021 0.000 1.207 88 L CA -1.075 53.752 54.840 -0.022 0.000 0.855 88 L CB 0.359 42.415 42.059 -0.006 0.000 1.114 88 L HN 0.522 nan 8.230 nan 0.000 0.485 89 P HA 0.046 nan 4.420 nan 0.000 0.267 89 P C -0.044 177.253 177.300 -0.005 0.000 1.205 89 P CA -0.097 62.996 63.100 -0.011 0.000 0.765 89 P CB 0.436 32.133 31.700 -0.005 0.000 0.828 90 N N 2.943 121.637 118.700 -0.010 0.000 2.137 90 N HA -0.198 4.548 4.740 0.010 0.000 0.190 90 N C 1.479 176.991 175.510 0.004 0.000 1.017 90 N CA 1.228 54.273 53.050 -0.007 0.000 0.859 90 N CB -0.328 38.150 38.487 -0.016 0.000 1.002 90 N HN 0.592 nan 8.380 nan 0.000 0.428 91 E N 1.043 121.245 120.200 0.005 0.000 2.268 91 E HA -0.104 4.252 4.350 0.010 0.000 0.195 91 E C 1.831 178.444 176.600 0.022 0.000 0.995 91 E CA 1.093 57.500 56.400 0.011 0.000 0.836 91 E CB -0.543 29.161 29.700 0.007 0.000 0.763 91 E HN 0.353 nan 8.360 nan 0.000 0.491 92 V N -0.949 118.978 119.914 0.023 0.000 2.871 92 V HA -0.075 4.050 4.120 0.010 0.000 0.256 92 V C 2.350 178.475 176.094 0.052 0.000 1.082 92 V CA 0.804 63.123 62.300 0.031 0.000 1.105 92 V CB -0.319 31.519 31.823 0.025 0.000 0.713 92 V HN 0.066 nan 8.190 nan 0.000 0.473 93 V N 1.058 121.008 119.914 0.060 0.000 2.287 93 V HA -0.115 4.011 4.120 0.010 0.000 0.248 93 V C 0.519 176.705 176.094 0.152 0.000 1.053 93 V CA 2.884 65.248 62.300 0.106 0.000 1.027 93 V CB -1.973 29.903 31.823 0.090 0.000 0.646 93 V HN 0.515 nan 8.190 nan 0.000 0.447 94 P HA -0.080 nan 4.420 nan 0.000 0.218 94 P C 1.864 179.253 177.300 0.150 0.000 1.149 94 P CA 1.065 64.259 63.100 0.156 0.000 0.817 94 P CB -0.077 31.679 31.700 0.093 0.000 0.785 95 V N -0.451 119.516 119.914 0.088 0.000 2.358 95 V HA -0.221 3.905 4.120 0.010 0.000 0.246 95 V C 2.424 178.537 176.094 0.032 0.000 1.047 95 V CA 1.610 63.939 62.300 0.049 0.000 1.035 95 V CB -1.260 30.581 31.823 0.029 0.000 0.658 95 V HN 0.066 nan 8.190 nan 0.000 0.452 96 L N -1.197 120.056 121.223 0.051 0.000 2.017 96 L HA -0.210 4.136 4.340 0.010 0.000 0.208 96 L C 2.537 179.398 176.870 -0.014 0.000 1.073 96 L CA 2.122 56.973 54.840 0.019 0.000 0.745 96 L CB -0.880 41.205 42.059 0.043 0.000 0.894 96 L HN 0.380 nan 8.230 nan 0.000 0.432 97 Y N 1.332 121.600 120.300 -0.053 0.000 2.081 97 Y HA -0.285 4.270 4.550 0.009 0.000 0.280 97 Y C 2.660 178.498 175.900 -0.102 0.000 1.163 97 Y CA 1.764 59.794 58.100 -0.117 0.000 1.135 97 Y CB -0.145 38.309 38.460 -0.009 0.000 0.970 97 Y HN 0.130 nan 8.280 nan 0.000 0.498 98 E N -0.741 119.346 120.200 -0.187 0.000 2.153 98 E HA -0.232 4.124 4.350 0.010 0.000 0.194 98 E C 2.509 178.960 176.600 -0.248 0.000 0.988 98 E CA 1.159 57.414 56.400 -0.241 0.000 0.811 98 E CB -1.066 28.604 29.700 -0.050 0.000 0.746 98 E HN 0.588 nan 8.360 nan 0.000 0.466 99 C N 0.724 119.917 119.300 -0.179 0.000 2.446 99 C HA 0.019 4.485 4.460 0.010 0.000 0.277 99 C C 2.870 177.738 174.990 -0.204 0.000 1.275 99 C CA 1.121 60.047 59.018 -0.154 0.000 1.727 99 C CB -0.938 26.744 27.740 -0.096 0.000 2.010 99 C HN 0.467 nan 8.230 nan 0.000 0.486 100 A N 0.361 123.030 122.820 -0.253 0.000 1.877 100 A HA -0.202 4.123 4.320 0.010 0.000 0.216 100 A C 2.370 179.752 177.584 -0.336 0.000 1.186 100 A CA 1.857 53.734 52.037 -0.267 0.000 0.620 100 A CB -0.834 17.993 19.000 -0.288 0.000 0.822 100 A HN 0.723 nan 8.150 nan 0.000 0.443 101 R N -0.952 119.255 120.500 -0.488 0.000 2.083 101 R HA -0.139 4.206 4.340 0.010 0.000 0.237 101 R C 2.196 178.210 176.300 -0.475 0.000 1.137 101 R CA 2.143 57.951 56.100 -0.487 0.000 0.951 101 R CB -0.605 29.336 30.300 -0.598 0.000 0.851 101 R HN 0.526 nan 8.270 nan 0.000 0.434 102 T N 0.793 115.119 114.554 -0.380 0.000 2.833 102 T HA -0.043 4.313 4.350 0.010 0.000 0.269 102 T C 1.209 175.684 174.700 -0.375 0.000 1.054 102 T CA 1.183 63.082 62.100 -0.336 0.000 1.135 102 T CB -0.132 68.623 68.868 -0.188 0.000 0.869 102 T HN 0.350 nan 8.240 nan 0.000 0.466 103 N N 0.517 119.048 118.700 -0.281 0.000 2.322 103 N HA -0.011 4.735 4.740 0.010 0.000 0.194 103 N C -0.556 174.921 175.510 -0.054 0.000 1.126 103 N CA 0.109 53.080 53.050 -0.132 0.000 0.845 103 N CB 0.131 38.569 38.487 -0.081 0.000 0.976 103 N HN 0.480 nan 8.380 nan 0.000 0.475 104 H N -0.361 118.666 119.070 -0.072 0.000 2.770 104 H HA -0.140 4.422 4.556 0.010 0.000 0.309 104 H C -0.424 174.878 175.328 -0.043 0.000 1.206 104 H CA 0.633 56.648 56.048 -0.055 0.000 1.147 104 H CB -1.835 27.907 29.762 -0.032 0.000 1.422 104 H HN 0.273 nan 8.280 nan 0.000 0.420 105 L N 0.161 121.367 121.223 -0.028 0.000 2.341 105 L HA 0.402 4.747 4.340 0.010 0.000 0.267 105 L C 0.605 177.440 176.870 -0.058 0.000 1.009 105 L CA -0.772 54.057 54.840 -0.019 0.000 0.819 105 L CB 2.088 44.125 42.059 -0.037 0.000 1.323 105 L HN -0.036 nan 8.230 nan 0.000 0.425 106 S N 2.042 117.732 115.700 -0.016 0.000 2.548 106 S HA 0.456 4.932 4.470 0.010 0.000 0.277 106 S C -0.355 174.190 174.600 -0.091 0.000 1.315 106 S CA -0.276 57.901 58.200 -0.037 0.000 1.050 106 S CB 0.929 64.148 63.200 0.031 0.000 0.918 106 S HN 0.398 nan 8.310 nan 0.000 0.497 107 I N 3.736 124.194 120.570 -0.187 0.000 2.562 107 I HA 0.669 4.845 4.170 0.010 0.000 0.301 107 I C -1.384 174.588 176.117 -0.243 0.000 1.003 107 I CA -1.147 59.998 61.300 -0.258 0.000 1.127 107 I CB 1.187 38.934 38.000 -0.423 0.000 1.304 107 I HN 0.608 nan 8.210 nan 0.000 0.446 108 L N 4.605 125.744 121.223 -0.140 0.000 2.415 108 L HA 0.850 5.195 4.340 0.010 0.000 0.256 108 L C -0.607 176.215 176.870 -0.080 0.000 1.010 108 L CA -0.134 54.672 54.840 -0.057 0.000 0.826 108 L CB 1.722 43.695 42.059 -0.144 0.000 1.405 108 L HN 0.590 nan 8.230 nan 0.000 0.410 109 T N -0.972 113.507 114.554 -0.124 0.000 2.618 109 T HA 0.716 5.071 4.350 0.010 0.000 0.293 109 T C -1.902 172.461 174.700 -0.561 0.000 1.093 109 T CA -0.390 61.494 62.100 -0.360 0.000 1.061 109 T CB 0.862 69.749 68.868 0.032 0.000 1.498 109 T HN 0.541 nan 8.240 nan 0.000 0.494 110 Y N 0.755 121.111 120.300 0.093 0.000 2.462 110 Y HA 0.630 5.186 4.550 0.009 0.000 0.346 110 Y C -0.577 175.351 175.900 0.047 0.000 0.976 110 Y CA -1.023 57.132 58.100 0.091 0.000 1.044 110 Y CB 1.770 40.342 38.460 0.188 0.000 1.230 110 Y HN 0.461 nan 8.280 nan 0.000 0.455 111 D N 1.680 122.169 120.400 0.148 0.000 2.346 111 D HA 0.424 5.070 4.640 0.010 0.000 0.255 111 D C 0.605 176.913 176.300 0.012 0.000 1.276 111 D CA 0.714 54.748 54.000 0.056 0.000 0.941 111 D CB 0.654 41.442 40.800 -0.020 0.000 1.199 111 D HN 0.826 nan 8.370 nan 0.000 0.537 112 G N 3.168 111.986 108.800 0.030 0.000 2.629 112 G HA2 -0.339 3.626 3.960 0.010 0.000 0.313 112 G HA3 -0.339 3.626 3.960 0.010 0.000 0.313 112 G C 1.179 175.881 174.900 -0.330 0.000 1.217 112 G CA 0.846 45.861 45.100 -0.142 0.000 0.994 112 G HN 1.081 nan 8.290 nan 0.000 0.549 113 A N 0.511 122.964 122.820 -0.611 0.000 2.206 113 A HA 0.447 4.773 4.320 0.010 0.000 0.211 113 A C 0.999 178.516 177.584 -0.112 0.000 1.158 113 A CA 1.760 53.519 52.037 -0.465 0.000 0.761 113 A CB -0.145 18.577 19.000 -0.465 0.000 0.801 113 A HN 0.602 nan 8.150 nan 0.000 0.473 114 E N -0.654 119.510 120.200 -0.061 0.000 2.195 114 E HA 0.529 4.884 4.350 0.010 0.000 0.271 114 E C -1.218 175.413 176.600 0.052 0.000 0.923 114 E CA -0.700 55.694 56.400 -0.009 0.000 0.790 114 E CB 1.874 31.552 29.700 -0.037 0.000 1.155 114 E HN 0.311 nan 8.360 nan 0.000 0.402 115 I N 2.473 123.065 120.570 0.038 0.000 2.395 115 I HA 0.125 4.301 4.170 0.010 0.000 0.289 115 I C -0.499 175.601 176.117 -0.029 0.000 1.023 115 I CA -0.537 60.756 61.300 -0.011 0.000 1.350 115 I CB 0.997 38.987 38.000 -0.018 0.000 1.409 115 I HN 0.140 nan 8.210 nan 0.000 0.507 116 V N 5.477 125.365 119.914 -0.043 0.000 2.417 116 V HA 0.604 4.729 4.120 0.010 0.000 0.291 116 V C -0.002 176.182 176.094 0.151 0.000 1.024 116 V CA -0.252 62.053 62.300 0.009 0.000 0.861 116 V CB 1.617 33.392 31.823 -0.080 0.000 0.985 116 V HN 0.836 nan 8.190 nan 0.000 0.436 117 T N 2.247 116.904 114.554 0.172 0.000 2.802 117 T HA 0.344 4.700 4.350 0.010 0.000 0.311 117 T C 0.168 174.972 174.700 0.173 0.000 1.405 117 T CA -0.435 61.784 62.100 0.199 0.000 1.016 117 T CB 2.118 71.029 68.868 0.072 0.000 1.352 117 T HN 0.725 nan 8.240 nan 0.000 0.498 118 E N 0.993 121.274 120.200 0.136 0.000 2.474 118 E HA 0.135 4.491 4.350 0.010 0.000 0.194 118 E C -0.095 176.546 176.600 0.068 0.000 1.041 118 E CA -0.020 56.446 56.400 0.110 0.000 0.874 118 E CB 0.277 30.054 29.700 0.128 0.000 0.914 118 E HN 0.296 nan 8.360 nan 0.000 0.498 119 N N 0.442 119.175 118.700 0.054 0.000 2.727 119 N HA 0.008 4.754 4.740 0.010 0.000 0.252 119 N C 0.259 175.798 175.510 0.048 0.000 1.283 119 N CA -0.128 52.951 53.050 0.047 0.000 0.782 119 N CB 0.864 39.378 38.487 0.045 0.000 1.199 119 N HN -0.080 nan 8.380 nan 0.000 0.520 120 S N 1.203 116.929 115.700 0.043 0.000 2.507 120 S HA -0.005 4.470 4.470 0.010 0.000 0.235 120 S C 1.373 175.999 174.600 0.042 0.000 0.988 120 S CA 0.425 58.648 58.200 0.039 0.000 0.944 120 S CB -0.166 63.051 63.200 0.028 0.000 0.762 120 S HN 0.526 nan 8.310 nan 0.000 0.526 121 L N 1.097 122.344 121.223 0.039 0.000 2.592 121 L HA 0.266 4.612 4.340 0.010 0.000 0.227 121 L C 0.591 177.479 176.870 0.030 0.000 1.127 121 L CA -0.117 54.743 54.840 0.033 0.000 0.884 121 L CB -0.202 41.873 42.059 0.025 0.000 1.065 121 L HN 0.216 nan 8.230 nan 0.000 0.457 122 D N 1.279 121.706 120.400 0.046 0.000 2.358 122 D HA 0.042 4.688 4.640 0.010 0.000 0.258 122 D C -1.571 174.746 176.300 0.028 0.000 1.223 122 D CA -1.782 52.250 54.000 0.053 0.000 0.886 122 D CB 1.692 42.555 40.800 0.105 0.000 1.120 122 D HN -0.095 nan 8.370 nan 0.000 0.482 123 P HA -0.146 nan 4.420 nan 0.000 0.219 123 P C 0.725 177.950 177.300 -0.125 0.000 1.146 123 P CA 1.121 64.128 63.100 -0.155 0.000 0.808 123 P CB 0.027 31.520 31.700 -0.344 0.000 0.779 124 Y N -1.226 119.098 120.300 0.040 0.000 2.314 124 Y HA -0.100 4.456 4.550 0.010 0.000 0.293 124 Y C 2.396 178.454 175.900 0.262 0.000 1.129 124 Y CA 0.570 58.736 58.100 0.111 0.000 1.201 124 Y CB -1.444 37.097 38.460 0.136 0.000 0.999 124 Y HN -0.243 nan 8.280 nan 0.000 0.541 125 V N 0.108 120.204 119.914 0.303 0.000 2.295 125 V HA -0.322 3.803 4.120 0.010 0.000 0.246 125 V C 2.161 178.369 176.094 0.190 0.000 1.049 125 V CA 1.997 64.416 62.300 0.199 0.000 1.024 125 V CB -0.683 31.208 31.823 0.114 0.000 0.648 125 V HN 0.433 nan 8.190 nan 0.000 0.447 126 Q N -0.350 119.560 119.800 0.183 0.000 2.170 126 Q HA -0.219 4.127 4.340 0.010 0.000 0.203 126 Q C 2.374 178.590 176.000 0.359 0.000 0.976 126 Q CA 1.251 57.191 55.803 0.228 0.000 0.858 126 Q CB -0.210 28.675 28.738 0.246 0.000 0.907 126 Q HN 0.608 nan 8.270 nan 0.000 0.433 127 K N 0.596 121.194 120.400 0.329 0.000 2.063 127 K HA -0.232 4.093 4.320 0.010 0.000 0.208 127 K C 2.001 178.888 176.600 0.479 0.000 1.048 127 K CA 1.488 58.004 56.287 0.382 0.000 0.928 127 K CB -0.016 32.688 32.500 0.340 0.000 0.713 127 K HN 0.066 nan 8.250 nan 0.000 0.442 128 E N 0.756 121.231 120.200 0.458 0.000 2.106 128 E HA -0.115 4.241 4.350 0.010 0.000 0.192 128 E C 1.701 178.416 176.600 0.192 0.000 0.984 128 E CA 1.334 57.891 56.400 0.260 0.000 0.806 128 E CB -0.097 29.580 29.700 -0.038 0.000 0.750 128 E HN 0.281 nan 8.360 nan 0.000 0.458 129 A N -0.245 122.661 122.820 0.143 0.000 1.877 129 A HA -0.125 4.201 4.320 0.010 0.000 0.216 129 A C 2.077 179.653 177.584 -0.013 0.000 1.186 129 A CA 1.437 53.490 52.037 0.027 0.000 0.620 129 A CB -0.965 17.986 19.000 -0.081 0.000 0.822 129 A HN 0.361 nan 8.150 nan 0.000 0.443 130 F N -0.662 119.349 119.950 0.101 0.000 2.102 130 F HA -0.115 4.417 4.527 0.009 0.000 0.298 130 F C 2.098 177.954 175.800 0.093 0.000 1.105 130 F CA 1.485 59.536 58.000 0.085 0.000 1.239 130 F CB -0.589 38.456 39.000 0.075 0.000 0.991 130 F HN 0.237 nan 8.300 nan 0.000 0.474 131 L N 0.330 121.739 121.223 0.309 0.000 2.013 131 L HA -0.276 4.070 4.340 0.010 0.000 0.212 131 L C 1.927 178.883 176.870 0.144 0.000 1.073 131 L CA 1.882 56.856 54.840 0.224 0.000 0.753 131 L CB -0.555 41.660 42.059 0.260 0.000 0.890 131 L HN 0.103 nan 8.230 nan 0.000 0.432 132 N N -0.407 118.365 118.700 0.119 0.000 2.398 132 N HA -0.004 4.742 4.740 0.010 0.000 0.188 132 N C -0.021 175.519 175.510 0.050 0.000 1.122 132 N CA 0.212 53.300 53.050 0.063 0.000 0.866 132 N CB 0.188 38.711 38.487 0.060 0.000 0.970 132 N HN 0.358 nan 8.380 nan 0.000 0.462 136 I N 1.410 121.950 120.570 -0.050 0.000 2.336 136 I HA 0.487 4.663 4.170 0.010 0.000 0.292 136 I C 0.642 176.748 176.117 -0.019 0.000 0.991 136 I CA -0.345 60.938 61.300 -0.027 0.000 1.227 136 I CB 1.573 39.561 38.000 -0.020 0.000 1.366 136 I HN 0.672 nan 8.210 nan 0.000 0.466 137 R N 6.235 126.727 120.500 -0.013 0.000 2.215 137 R HA 0.265 4.611 4.340 0.010 0.000 0.336 137 R C -0.353 175.949 176.300 0.004 0.000 0.996 137 R CA -0.415 55.678 56.100 -0.012 0.000 0.847 137 R CB 0.768 31.053 30.300 -0.024 0.000 1.127 137 R HN 0.615 nan 8.270 nan 0.000 0.465 138 E N 2.457 122.663 120.200 0.011 0.000 2.301 138 E HA 0.130 4.486 4.350 0.010 0.000 0.275 138 E C -1.084 175.533 176.600 0.027 0.000 1.030 138 E CA -0.159 56.258 56.400 0.029 0.000 0.852 138 E CB 1.575 31.292 29.700 0.028 0.000 1.060 138 E HN 0.494 nan 8.360 nan 0.000 0.401 139 T N 2.206 116.789 114.554 0.049 0.000 2.906 139 T HA 0.306 4.662 4.350 0.010 0.000 0.295 139 T C 0.025 174.760 174.700 0.059 0.000 1.075 139 T CA -0.567 61.556 62.100 0.039 0.000 1.005 139 T CB 1.004 69.886 68.868 0.023 0.000 1.136 139 T HN 0.588 nan 8.240 nan 0.000 0.498 140 N N 1.228 119.954 118.700 0.042 0.000 2.280 140 N HA 0.174 4.920 4.740 0.010 0.000 0.192 140 N C -0.769 174.772 175.510 0.051 0.000 1.109 140 N CA -0.004 53.077 53.050 0.051 0.000 0.855 140 N CB 0.485 38.993 38.487 0.036 0.000 0.974 140 N HN 0.510 nan 8.380 nan 0.000 0.482 141 D N 0.209 120.627 120.400 0.030 0.000 2.517 141 D HA 0.016 4.662 4.640 0.010 0.000 0.263 141 D C 0.068 176.343 176.300 -0.043 0.000 1.233 141 D CA -0.323 53.671 54.000 -0.011 0.000 0.849 141 D CB 0.413 41.195 40.800 -0.030 0.000 1.261 141 D HN 0.016 nan 8.370 nan 0.000 0.516 142 F N 1.373 121.190 119.950 -0.222 0.000 2.063 142 F HA -0.253 4.279 4.527 0.009 0.000 0.298 142 F C 1.797 177.434 175.800 -0.271 0.000 1.109 142 F CA 1.694 59.545 58.000 -0.249 0.000 1.212 142 F CB 0.023 38.825 39.000 -0.330 0.000 0.973 142 F HN 0.218 nan 8.300 nan 0.000 0.480 143 L N -0.891 120.169 121.223 -0.271 0.000 2.201 143 L HA -0.185 4.160 4.340 0.010 0.000 0.212 143 L C 2.150 178.886 176.870 -0.225 0.000 1.105 143 L CA 1.527 56.208 54.840 -0.265 0.000 0.775 143 L CB -0.895 41.042 42.059 -0.202 0.000 0.913 143 L HN 0.189 nan 8.230 nan 0.000 0.440 144 T N -1.746 112.699 114.554 -0.183 0.000 2.937 144 T HA -0.078 4.277 4.350 0.010 0.000 0.260 144 T C 1.157 175.768 174.700 -0.149 0.000 1.051 144 T CA 0.924 62.944 62.100 -0.134 0.000 1.141 144 T CB -0.024 68.789 68.868 -0.091 0.000 0.879 144 T HN 0.209 nan 8.240 nan 0.000 0.459 145 D N 0.991 121.280 120.400 -0.186 0.000 2.360 145 D HA 0.206 4.852 4.640 0.010 0.000 0.210 145 D C 0.865 177.032 176.300 -0.222 0.000 1.047 145 D CA -0.102 53.798 54.000 -0.167 0.000 0.854 145 D CB -0.049 40.678 40.800 -0.121 0.000 0.936 145 D HN 0.542 nan 8.370 nan 0.000 0.514 146 I N -1.108 119.256 120.570 -0.343 0.000 2.764 146 I HA 0.285 4.461 4.170 0.010 0.000 0.294 146 I C -0.154 175.838 176.117 -0.209 0.000 1.045 146 I CA -0.338 60.755 61.300 -0.344 0.000 1.340 146 I CB 0.975 38.640 38.000 -0.558 0.000 1.436 146 I HN -0.362 nan 8.210 nan 0.000 0.567 147 T N 6.338 120.803 114.554 -0.148 0.000 2.743 147 T HA 0.520 4.875 4.350 0.010 0.000 0.292 147 T C 0.006 174.657 174.700 -0.081 0.000 0.972 147 T CA -0.422 61.621 62.100 -0.095 0.000 0.967 147 T CB 0.702 69.534 68.868 -0.059 0.000 0.926 147 T HN 0.353 nan 8.240 nan 0.000 0.459 148 L N 5.291 126.469 121.223 -0.075 0.000 2.399 148 L HA 0.492 4.838 4.340 0.010 0.000 0.266 148 L C -1.454 175.392 176.870 -0.040 0.000 1.114 148 L CA -1.988 52.817 54.840 -0.058 0.000 0.804 148 L CB 0.328 42.352 42.059 -0.058 0.000 1.146 148 L HN 0.427 nan 8.230 nan 0.000 0.451 149 P HA 0.300 nan 4.420 nan 0.000 0.278 149 P C -1.092 176.183 177.300 -0.043 0.000 1.258 149 P CA -0.402 62.673 63.100 -0.041 0.000 0.811 149 P CB 1.350 33.024 31.700 -0.044 0.000 1.063 150 V N -2.895 116.992 119.914 -0.044 0.000 2.715 150 V HA 0.715 4.840 4.120 0.010 0.000 0.310 150 V C 1.101 177.129 176.094 -0.110 0.000 1.054 150 V CA -0.255 62.020 62.300 -0.042 0.000 0.928 150 V CB 0.912 32.740 31.823 0.008 0.000 1.007 150 V HN 0.647 nan 8.190 nan 0.000 0.437 151 A N 3.015 125.676 122.820 -0.264 0.000 1.929 151 A HA 0.214 4.539 4.320 0.010 0.000 0.216 151 A C 0.956 178.382 177.584 -0.263 0.000 1.176 151 A CA 1.683 53.432 52.037 -0.480 0.000 0.628 151 A CB -0.239 17.934 19.000 -1.379 0.000 0.816 151 A HN 1.131 nan 8.150 nan 0.000 0.444 152 K N -3.095 117.257 120.400 -0.080 0.000 2.607 152 K HA 0.571 4.897 4.320 0.010 0.000 0.287 152 K C -1.663 175.052 176.600 0.190 0.000 0.996 152 K CA -0.870 55.474 56.287 0.095 0.000 0.876 152 K CB 0.784 33.389 32.500 0.175 0.000 1.496 152 K HN 0.058 nan 8.250 nan 0.000 0.415 153 C N 1.060 120.434 119.300 0.124 0.000 2.667 153 C HA 0.664 5.130 4.460 0.010 0.000 0.323 153 C C -0.756 174.251 174.990 0.028 0.000 1.214 153 C CA -0.854 58.215 59.018 0.084 0.000 1.721 153 C CB 0.805 28.593 27.740 0.081 0.000 2.275 153 C HN 0.626 nan 8.230 nan 0.000 0.491 154 L N 2.196 123.398 121.223 -0.036 0.000 2.346 154 L HA 0.617 4.963 4.340 0.010 0.000 0.276 154 L C -0.670 176.155 176.870 -0.074 0.000 1.006 154 L CA -0.427 54.366 54.840 -0.077 0.000 0.817 154 L CB 1.339 43.304 42.059 -0.158 0.000 1.272 154 L HN 0.556 nan 8.230 nan 0.000 0.421 155 I N 3.420 123.956 120.570 -0.056 0.000 2.392 155 I HA 0.462 4.638 4.170 0.010 0.000 0.295 155 I C -0.179 175.945 176.117 0.012 0.000 0.985 155 I CA -0.758 60.514 61.300 -0.047 0.000 1.221 155 I CB 1.958 39.919 38.000 -0.065 0.000 1.366 155 I HN 0.325 nan 8.210 nan 0.000 0.467 156 V N 2.567 122.505 119.914 0.040 0.000 2.914 156 V HA 1.109 5.235 4.120 0.010 0.000 0.314 156 V C -0.234 175.851 176.094 -0.015 0.000 1.084 156 V CA -0.306 62.061 62.300 0.112 0.000 0.963 156 V CB 1.462 33.461 31.823 0.293 0.000 1.025 156 V HN 1.010 nan 8.190 nan 0.000 0.432 157 G N 1.734 110.364 108.800 -0.285 0.000 2.337 157 G HA2 0.317 4.283 3.960 0.010 0.000 0.298 157 G HA3 0.317 4.283 3.960 0.010 0.000 0.298 157 G C -1.542 173.026 174.900 -0.553 0.000 1.335 157 G CA -0.275 44.597 45.100 -0.379 0.000 0.875 157 G HN 1.309 nan 8.290 nan 0.000 0.579 158 D N 0.049 120.308 120.400 -0.235 0.000 2.443 158 D HA 0.471 5.117 4.640 0.010 0.000 0.239 158 D C 1.674 177.932 176.300 -0.070 0.000 1.136 158 D CA 1.001 54.949 54.000 -0.088 0.000 0.879 158 D CB 1.304 42.143 40.800 0.064 0.000 1.195 158 D HN 0.892 nan 8.370 nan 0.000 0.443 159 A N 3.440 126.240 122.820 -0.034 0.000 1.903 159 A HA -0.173 4.153 4.320 0.010 0.000 0.219 159 A C 2.151 179.724 177.584 -0.019 0.000 1.191 159 A CA 2.112 54.131 52.037 -0.030 0.000 0.638 159 A CB -1.414 17.580 19.000 -0.010 0.000 0.823 159 A HN 0.745 nan 8.150 nan 0.000 0.451 160 G N -0.860 107.938 108.800 -0.003 0.000 2.432 160 G HA2 -0.193 3.772 3.960 0.010 0.000 0.219 160 G HA3 -0.193 3.772 3.960 0.010 0.000 0.219 160 G C 1.557 176.455 174.900 -0.003 0.000 1.135 160 G CA 1.064 46.164 45.100 0.000 0.000 0.767 160 G HN 0.466 nan 8.290 nan 0.000 0.550 161 K N 0.040 120.436 120.400 -0.006 0.000 2.243 161 K HA 0.227 4.553 4.320 0.010 0.000 0.201 161 K C 2.401 178.990 176.600 -0.018 0.000 1.051 161 K CA 0.146 56.429 56.287 -0.006 0.000 0.970 161 K CB -0.219 32.283 32.500 0.003 0.000 0.755 161 K HN 0.342 nan 8.250 nan 0.000 0.465 162 L N 0.455 121.660 121.223 -0.030 0.000 2.131 162 L HA -0.030 4.316 4.340 0.010 0.000 0.206 162 L C 2.329 179.183 176.870 -0.026 0.000 1.087 162 L CA 0.619 55.438 54.840 -0.035 0.000 0.767 162 L CB -0.415 41.617 42.059 -0.046 0.000 0.917 162 L HN 0.018 nan 8.230 nan 0.000 0.441 163 I N 0.541 121.099 120.570 -0.020 0.000 2.151 163 I HA -0.244 3.932 4.170 0.010 0.000 0.243 163 I C -0.284 175.826 176.117 -0.012 0.000 1.080 163 I CA 1.690 62.982 61.300 -0.014 0.000 1.339 163 I CB -1.495 36.499 38.000 -0.010 0.000 1.039 163 I HN 0.241 nan 8.210 nan 0.000 0.409 164 P HA -0.082 nan 4.420 nan 0.000 0.219 164 P C 1.964 179.255 177.300 -0.016 0.000 1.150 164 P CA 1.246 64.340 63.100 -0.011 0.000 0.814 164 P CB -0.040 31.655 31.700 -0.008 0.000 0.787 165 V N 1.120 121.021 119.914 -0.022 0.000 2.307 165 V HA -0.224 3.902 4.120 0.010 0.000 0.245 165 V C 2.790 178.869 176.094 -0.025 0.000 1.045 165 V CA 2.077 64.359 62.300 -0.030 0.000 1.024 165 V CB -1.296 30.502 31.823 -0.040 0.000 0.651 165 V HN 0.189 nan 8.190 nan 0.000 0.449 166 E N 0.403 120.590 120.200 -0.022 0.000 2.070 166 E HA -0.248 4.108 4.350 0.010 0.000 0.197 166 E C 2.255 178.852 176.600 -0.005 0.000 1.004 166 E CA 1.947 58.339 56.400 -0.015 0.000 0.805 166 E CB -0.144 29.549 29.700 -0.011 0.000 0.744 166 E HN 0.604 nan 8.360 nan 0.000 0.451 167 S N 0.382 116.079 115.700 -0.005 0.000 2.402 167 S HA -0.141 4.335 4.470 0.010 0.000 0.229 167 S C 1.692 176.290 174.600 -0.003 0.000 1.021 167 S CA 1.238 59.437 58.200 -0.002 0.000 0.974 167 S CB -0.172 63.026 63.200 -0.003 0.000 0.800 167 S HN 0.333 nan 8.310 nan 0.000 0.484 168 E N 1.157 121.352 120.200 -0.008 0.000 2.028 168 E HA -0.002 4.353 4.350 0.010 0.000 0.190 168 E C 2.043 178.638 176.600 -0.008 0.000 0.984 168 E CA 0.822 57.216 56.400 -0.010 0.000 0.800 168 E CB -0.271 29.419 29.700 -0.016 0.000 0.758 168 E HN 0.354 nan 8.360 nan 0.000 0.448 169 L N 0.831 122.047 121.223 -0.010 0.000 2.079 169 L HA -0.237 4.109 4.340 0.010 0.000 0.210 169 L C 2.784 179.656 176.870 0.003 0.000 1.081 169 L CA 0.676 55.512 54.840 -0.006 0.000 0.752 169 L CB -0.556 41.496 42.059 -0.012 0.000 0.896 169 L HN 0.399 nan 8.230 nan 0.000 0.433 170 C N 0.153 119.457 119.300 0.007 0.000 2.375 170 C HA -0.253 4.213 4.460 0.010 0.000 0.274 170 C C 2.684 177.682 174.990 0.013 0.000 1.190 170 C CA 1.684 60.712 59.018 0.016 0.000 1.775 170 C CB -0.449 27.301 27.740 0.017 0.000 2.067 170 C HN 0.565 nan 8.230 nan 0.000 0.463 171 I N 0.081 120.656 120.570 0.008 0.000 2.927 171 I HA 0.162 4.338 4.170 0.010 0.000 0.268 171 I C 2.518 178.638 176.117 0.005 0.000 1.153 171 I CA 1.370 62.674 61.300 0.006 0.000 1.459 171 I CB -0.851 37.151 38.000 0.004 0.000 1.149 171 I HN 0.299 nan 8.210 nan 0.000 0.443 172 R N 0.554 121.056 120.500 0.003 0.000 2.105 172 R HA -0.044 4.302 4.340 0.010 0.000 0.239 172 R C 1.144 177.446 176.300 0.005 0.000 1.135 172 R CA 1.816 57.917 56.100 0.002 0.000 0.967 172 R CB -0.272 30.026 30.300 -0.002 0.000 0.861 172 R HN 0.424 nan 8.270 nan 0.000 0.442 173 L N 0.962 122.190 121.223 0.007 0.000 3.017 173 L HA 0.254 4.599 4.340 0.010 0.000 0.255 173 L C 0.044 176.922 176.870 0.014 0.000 1.247 173 L CA -0.456 54.390 54.840 0.011 0.000 1.038 173 L CB 0.381 42.447 42.059 0.012 0.000 1.380 173 L HN 0.275 nan 8.230 nan 0.000 0.548 174 Q N 0.763 120.570 119.800 0.013 0.000 2.283 174 Q HA 0.114 4.460 4.340 0.010 0.000 0.301 174 Q C 1.287 177.295 176.000 0.013 0.000 1.063 174 Q CA 1.389 57.200 55.803 0.014 0.000 0.952 174 Q CB 0.555 29.299 28.738 0.011 0.000 1.166 174 Q HN 0.485 nan 8.270 nan 0.000 0.381 175 G N 3.611 112.420 108.800 0.015 0.000 2.268 175 G HA2 -0.247 3.718 3.960 0.010 0.000 0.240 175 G HA3 -0.247 3.718 3.960 0.010 0.000 0.240 175 G C 0.794 175.702 174.900 0.013 0.000 1.010 175 G CA 0.406 45.514 45.100 0.013 0.000 0.618 175 G HN 0.625 nan 8.290 nan 0.000 0.516 176 K N -0.122 120.287 120.400 0.015 0.000 2.329 176 K HA 0.426 4.752 4.320 0.010 0.000 0.198 176 K C 1.351 177.964 176.600 0.020 0.000 1.085 176 K CA 1.141 57.437 56.287 0.014 0.000 0.961 176 K CB 0.751 33.259 32.500 0.012 0.000 0.971 176 K HN 0.815 nan 8.250 nan 0.000 0.502 177 I N -1.936 118.650 120.570 0.027 0.000 3.174 177 I HA 0.401 4.577 4.170 0.010 0.000 0.313 177 I C -1.562 174.587 176.117 0.053 0.000 1.155 177 I CA -1.052 60.272 61.300 0.039 0.000 0.977 177 I CB 2.355 40.375 38.000 0.033 0.000 1.248 177 I HN -0.175 nan 8.210 nan 0.000 0.453 178 N N 1.119 119.868 118.700 0.082 0.000 2.384 178 N HA 0.737 5.483 4.740 0.010 0.000 0.301 178 N C -1.278 174.316 175.510 0.139 0.000 1.133 178 N CA -0.801 52.320 53.050 0.118 0.000 0.853 178 N CB 2.682 41.261 38.487 0.152 0.000 1.241 178 N HN 0.607 nan 8.380 nan 0.000 0.502 179 V N -0.511 119.494 119.914 0.152 0.000 2.709 179 V HA 0.907 5.033 4.120 0.010 0.000 0.308 179 V C -1.089 175.135 176.094 0.216 0.000 1.062 179 V CA -0.681 61.672 62.300 0.089 0.000 0.901 179 V CB 0.735 32.576 31.823 0.029 0.000 1.003 179 V HN 0.736 nan 8.190 nan 0.000 0.425 180 F N 0.836 120.798 119.950 0.020 0.000 2.741 180 F HA 0.795 5.328 4.527 0.009 0.000 0.311 180 F C -0.836 174.976 175.800 0.020 0.000 1.149 180 F CA -1.347 56.660 58.000 0.012 0.000 0.930 180 F CB 1.657 40.664 39.000 0.011 0.000 1.312 180 F HN 0.532 nan 8.300 nan 0.000 0.450 181 R N 0.976 121.568 120.500 0.153 0.000 2.294 181 R HA 0.458 4.803 4.340 0.010 0.000 0.319 181 R C 0.361 176.769 176.300 0.180 0.000 0.984 181 R CA -0.051 56.080 56.100 0.050 0.000 0.861 181 R CB 1.855 32.155 30.300 0.000 0.000 1.104 181 R HN 0.956 nan 8.270 nan 0.000 0.451 182 S N 1.351 117.136 115.700 0.141 0.000 2.456 182 S HA 0.099 4.575 4.470 0.010 0.000 0.224 182 S C 0.544 175.167 174.600 0.039 0.000 1.035 182 S CA 0.162 58.489 58.200 0.211 0.000 0.940 182 S CB 0.424 63.793 63.200 0.282 0.000 0.799 182 S HN 0.458 nan 8.310 nan 0.000 0.508 183 E N 0.907 121.015 120.200 -0.154 0.000 2.320 183 E HA 0.389 4.744 4.350 0.010 0.000 0.264 183 E C -2.373 173.887 176.600 -0.566 0.000 0.923 183 E CA -2.430 53.650 56.400 -0.535 0.000 0.796 183 E CB 1.319 30.265 29.700 -1.258 0.000 1.262 183 E HN -0.102 nan 8.360 nan 0.000 0.428 184 P HA -0.133 nan 4.420 nan 0.000 0.219 184 P C 0.658 177.778 177.300 -0.300 0.000 1.146 184 P CA 1.481 64.403 63.100 -0.298 0.000 0.808 184 P CB -0.090 31.529 31.700 -0.135 0.000 0.779 185 Y N -5.083 115.067 120.300 -0.250 0.000 2.507 185 Y HA 0.467 5.023 4.550 0.010 0.000 0.254 185 Y C 0.009 175.799 175.900 -0.184 0.000 1.171 185 Y CA -1.349 56.520 58.100 -0.384 0.000 1.238 185 Y CB -0.640 37.415 38.460 -0.675 0.000 1.148 185 Y HN -0.290 nan 8.280 nan 0.000 0.525 186 F N 2.587 122.407 119.950 -0.216 0.000 2.427 186 F HA 0.444 4.977 4.527 0.010 0.000 0.348 186 F C -0.664 175.050 175.800 -0.143 0.000 1.125 186 F CA -2.507 55.435 58.000 -0.096 0.000 0.989 186 F CB 1.618 40.579 39.000 -0.064 0.000 1.165 186 F HN -0.095 nan 8.300 nan 0.000 0.442 187 L N 4.995 126.251 121.223 0.054 0.000 2.255 187 L HA 0.423 4.769 4.340 0.010 0.000 0.289 187 L C -0.012 176.768 176.870 -0.149 0.000 1.046 187 L CA -0.056 54.741 54.840 -0.072 0.000 0.816 187 L CB 0.328 42.353 42.059 -0.057 0.000 1.197 187 L HN 0.421 nan 8.230 nan 0.000 0.427 188 E N 6.552 126.539 120.200 -0.354 0.000 2.259 188 E HA 0.312 4.668 4.350 0.010 0.000 0.281 188 E C -1.079 175.305 176.600 -0.359 0.000 1.027 188 E CA -0.308 55.813 56.400 -0.465 0.000 0.838 188 E CB 1.677 30.739 29.700 -1.063 0.000 1.066 188 E HN 0.577 nan 8.360 nan 0.000 0.401 189 L N 3.426 124.556 121.223 -0.154 0.000 2.353 189 L HA 0.362 4.708 4.340 0.010 0.000 0.270 189 L C -0.189 176.683 176.870 0.003 0.000 1.003 189 L CA -0.891 53.915 54.840 -0.057 0.000 0.862 189 L CB 1.188 43.232 42.059 -0.026 0.000 1.221 189 L HN 0.276 nan 8.230 nan 0.000 0.430 190 V N 1.069 121.007 119.914 0.040 0.000 3.001 190 V HA 0.778 4.904 4.120 0.010 0.000 0.314 190 V C -2.660 173.481 176.094 0.077 0.000 1.099 190 V CA -2.493 59.858 62.300 0.086 0.000 0.989 190 V CB 2.064 34.000 31.823 0.188 0.000 1.040 190 V HN 0.308 nan 8.190 nan 0.000 0.434 191 P HA 0.234 nan 4.420 nan 0.000 0.272 191 P C -0.647 176.690 177.300 0.062 0.000 1.240 191 P CA -0.133 62.993 63.100 0.042 0.000 0.791 191 P CB 0.317 32.026 31.700 0.014 0.000 0.978 192 Q N -0.158 119.669 119.800 0.045 0.000 2.454 192 Q HA 0.338 4.684 4.340 0.010 0.000 0.247 192 Q C 1.118 177.147 176.000 0.048 0.000 1.028 192 Q CA 0.721 56.552 55.803 0.046 0.000 0.910 192 Q CB -0.177 28.579 28.738 0.031 0.000 1.276 192 Q HN 0.859 nan 8.270 nan 0.000 0.489 193 G N 1.222 110.049 108.800 0.046 0.000 2.143 193 G HA2 -0.215 3.751 3.960 0.010 0.000 0.248 193 G HA3 -0.215 3.751 3.960 0.010 0.000 0.248 193 G C 0.004 174.944 174.900 0.066 0.000 0.991 193 G CA -0.450 44.679 45.100 0.049 0.000 0.689 193 G HN 0.451 nan 8.290 nan 0.000 0.522 194 I N 1.332 121.943 120.570 0.069 0.000 2.436 194 I HA 0.465 4.641 4.170 0.010 0.000 0.289 194 I C 0.133 176.263 176.117 0.022 0.000 1.083 194 I CA 0.060 61.407 61.300 0.078 0.000 1.372 194 I CB 0.893 38.962 38.000 0.115 0.000 1.408 194 I HN 0.318 nan 8.210 nan 0.000 0.516 195 D N 4.948 125.348 120.400 -0.000 0.000 2.871 195 D HA 0.195 4.841 4.640 0.010 0.000 0.209 195 D C 0.512 176.761 176.300 -0.084 0.000 1.292 195 D CA -0.515 53.455 54.000 -0.049 0.000 0.869 195 D CB 1.499 42.259 40.800 -0.067 0.000 1.663 195 D HN 0.330 nan 8.370 nan 0.000 0.557 196 K N 1.875 122.228 120.400 -0.078 0.000 2.103 196 K HA -0.132 4.194 4.320 0.010 0.000 0.207 196 K C 1.833 178.325 176.600 -0.180 0.000 1.048 196 K CA 1.440 57.668 56.287 -0.099 0.000 0.930 196 K CB -0.087 32.378 32.500 -0.058 0.000 0.716 196 K HN 0.469 nan 8.250 nan 0.000 0.444 197 A N 1.481 124.173 122.820 -0.213 0.000 1.902 197 A HA -0.164 4.162 4.320 0.010 0.000 0.217 197 A C 2.103 179.350 177.584 -0.561 0.000 1.181 197 A CA 1.206 52.994 52.037 -0.414 0.000 0.623 197 A CB -0.492 18.307 19.000 -0.335 0.000 0.818 197 A HN 0.257 nan 8.150 nan 0.000 0.443 198 L N -0.016 120.997 121.223 -0.350 0.000 2.017 198 L HA -0.094 4.252 4.340 0.010 0.000 0.208 198 L C 2.435 179.094 176.870 -0.352 0.000 1.073 198 L CA 2.715 57.373 54.840 -0.302 0.000 0.745 198 L CB -0.810 41.156 42.059 -0.156 0.000 0.894 198 L HN 0.265 nan 8.230 nan 0.000 0.432 199 S N -0.352 115.129 115.700 -0.365 0.000 2.382 199 S HA -0.143 4.332 4.470 0.010 0.000 0.228 199 S C 1.820 176.187 174.600 -0.389 0.000 1.027 199 S CA 1.394 59.291 58.200 -0.506 0.000 0.991 199 S CB -0.583 62.362 63.200 -0.426 0.000 0.823 199 S HN 0.443 nan 8.310 nan 0.000 0.469 200 L N 1.794 122.824 121.223 -0.320 0.000 2.046 200 L HA -0.041 4.305 4.340 0.010 0.000 0.208 200 L C 2.439 179.187 176.870 -0.203 0.000 1.077 200 L CA 1.817 56.517 54.840 -0.234 0.000 0.747 200 L CB -1.205 40.750 42.059 -0.172 0.000 0.896 200 L HN 0.283 nan 8.230 nan 0.000 0.432 201 S N -1.425 114.061 115.700 -0.356 0.000 2.370 201 S HA -0.172 4.304 4.470 0.010 0.000 0.226 201 S C 2.002 176.550 174.600 -0.087 0.000 1.033 201 S CA 1.610 59.721 58.200 -0.148 0.000 1.011 201 S CB -0.401 62.659 63.200 -0.232 0.000 0.852 201 S HN 0.316 nan 8.310 nan 0.000 0.457 202 V N 1.976 121.785 119.914 -0.174 0.000 2.343 202 V HA -0.133 3.993 4.120 0.010 0.000 0.247 202 V C 2.425 178.441 176.094 -0.130 0.000 1.051 202 V CA 1.835 64.053 62.300 -0.137 0.000 1.036 202 V CB -0.793 30.898 31.823 -0.220 0.000 0.654 202 V HN 0.514 nan 8.190 nan 0.000 0.451 203 L N -0.245 120.858 121.223 -0.201 0.000 2.012 203 L HA -0.163 4.183 4.340 0.010 0.000 0.210 203 L C 2.204 178.971 176.870 -0.172 0.000 1.073 203 L CA 1.946 56.636 54.840 -0.251 0.000 0.748 203 L CB -0.545 41.293 42.059 -0.369 0.000 0.891 203 L HN 0.209 nan 8.230 nan 0.000 0.431 204 L N -0.986 120.187 121.223 -0.084 0.000 2.056 204 L HA -0.201 4.145 4.340 0.010 0.000 0.207 204 L C 2.536 179.404 176.870 -0.003 0.000 1.078 204 L CA 1.411 56.242 54.840 -0.016 0.000 0.749 204 L CB -0.627 41.477 42.059 0.075 0.000 0.901 204 L HN 0.310 nan 8.230 nan 0.000 0.433 205 E N 0.426 120.628 120.200 0.003 0.000 2.058 205 E HA -0.258 4.098 4.350 0.010 0.000 0.194 205 E C 2.059 178.663 176.600 0.006 0.000 0.997 205 E CA 1.431 57.838 56.400 0.012 0.000 0.801 205 E CB -0.090 29.619 29.700 0.014 0.000 0.746 205 E HN 0.348 nan 8.360 nan 0.000 0.450 206 N N 0.824 119.517 118.700 -0.011 0.000 2.142 206 N HA -0.147 4.599 4.740 0.010 0.000 0.186 206 N C 1.792 177.311 175.510 0.015 0.000 1.023 206 N CA 1.581 54.633 53.050 0.003 0.000 0.852 206 N CB -0.027 38.459 38.487 -0.002 0.000 0.998 206 N HN 0.368 nan 8.380 nan 0.000 0.424 207 I N -2.653 117.915 120.570 -0.004 0.000 3.793 207 I HA 0.341 4.517 4.170 0.010 0.000 0.315 207 I C 0.958 177.095 176.117 0.034 0.000 1.275 207 I CA 0.071 61.390 61.300 0.032 0.000 1.214 207 I CB -0.283 37.739 38.000 0.037 0.000 1.018 207 I HN 0.080 nan 8.210 nan 0.000 0.439 211 R N 1.613 122.010 120.500 -0.171 0.000 2.127 211 R HA -0.104 4.241 4.340 0.010 0.000 0.238 211 R C 0.956 177.143 176.300 -0.190 0.000 1.134 211 R CA 2.283 58.173 56.100 -0.349 0.000 0.975 211 R CB -0.353 29.442 30.300 -0.842 0.000 0.865 211 R HN 0.535 nan 8.270 nan 0.000 0.447 212 E N 1.154 121.282 120.200 -0.120 0.000 2.265 212 E HA -0.133 4.222 4.350 0.010 0.000 0.196 212 E C 1.022 177.640 176.600 0.031 0.000 0.996 212 E CA 1.350 57.721 56.400 -0.048 0.000 0.832 212 E CB 0.038 29.697 29.700 -0.068 0.000 0.756 212 E HN 0.611 nan 8.360 nan 0.000 0.491 213 E N -0.205 120.015 120.200 0.034 0.000 2.465 213 E HA 0.081 4.437 4.350 0.010 0.000 0.191 213 E C -0.549 176.197 176.600 0.244 0.000 1.053 213 E CA -0.096 56.367 56.400 0.105 0.000 0.869 213 E CB 0.774 30.502 29.700 0.046 0.000 0.977 213 E HN -0.030 nan 8.360 nan 0.000 0.483 214 V N 1.908 121.928 119.914 0.177 0.000 2.513 214 V HA 0.339 4.465 4.120 0.010 0.000 0.299 214 V C -0.118 175.968 176.094 -0.013 0.000 1.035 214 V CA -0.702 61.658 62.300 0.099 0.000 0.889 214 V CB 1.839 33.694 31.823 0.053 0.000 0.988 214 V HN 0.080 nan 8.190 nan 0.000 0.440 215 I N 3.699 124.215 120.570 -0.090 0.000 2.354 215 I HA 0.741 4.917 4.170 0.010 0.000 0.292 215 I C 0.244 176.326 176.117 -0.058 0.000 0.989 215 I CA -0.366 60.820 61.300 -0.191 0.000 1.188 215 I CB 1.675 39.513 38.000 -0.271 0.000 1.342 215 I HN 0.705 nan 8.210 nan 0.000 0.457 216 A N 7.936 130.731 122.820 -0.042 0.000 2.356 216 A HA 0.855 5.181 4.320 0.010 0.000 0.310 216 A C -0.776 176.805 177.584 -0.005 0.000 1.075 216 A CA -0.472 51.566 52.037 0.002 0.000 0.746 216 A CB 0.984 20.008 19.000 0.040 0.000 1.221 216 A HN 0.666 nan 8.150 nan 0.000 0.443 217 I N 2.066 122.638 120.570 0.003 0.000 2.436 217 I HA 0.716 4.892 4.170 0.010 0.000 0.289 217 I C 0.543 176.663 176.117 0.006 0.000 1.010 217 I CA -0.410 60.894 61.300 0.007 0.000 1.098 217 I CB 2.273 40.279 38.000 0.011 0.000 1.266 217 I HN 0.812 nan 8.210 nan 0.000 0.434 218 G N 3.678 112.478 108.800 0.000 0.000 2.600 218 G HA2 0.402 4.368 3.960 0.010 0.000 0.293 218 G HA3 0.402 4.368 3.960 0.010 0.000 0.293 218 G C -0.784 174.103 174.900 -0.022 0.000 1.408 218 G CA -0.265 44.830 45.100 -0.008 0.000 0.782 218 G HN 0.605 nan 8.290 nan 0.000 0.482 219 D N -1.673 118.707 120.400 -0.033 0.000 2.348 219 D HA 0.213 4.858 4.640 0.010 0.000 0.283 219 D C 1.020 177.260 176.300 -0.099 0.000 1.096 219 D CA 0.779 54.745 54.000 -0.056 0.000 0.863 219 D CB 0.614 41.392 40.800 -0.038 0.000 1.465 219 D HN 0.786 nan 8.370 nan 0.000 0.515 220 G N -0.491 108.261 108.800 -0.081 0.000 2.667 220 G HA2 0.368 4.334 3.960 0.010 0.000 0.310 220 G HA3 0.368 4.334 3.960 0.010 0.000 0.310 220 G C -0.101 174.732 174.900 -0.112 0.000 1.259 220 G CA -0.626 44.410 45.100 -0.107 0.000 1.019 220 G HN -0.068 nan 8.290 nan 0.000 0.496 221 Y N 0.436 120.725 120.300 -0.018 0.000 2.274 221 Y HA -0.161 4.394 4.550 0.009 0.000 0.290 221 Y C 2.815 178.688 175.900 -0.045 0.000 1.145 221 Y CA 1.790 59.872 58.100 -0.031 0.000 1.203 221 Y CB 0.048 38.485 38.460 -0.038 0.000 0.984 221 Y HN 0.561 nan 8.280 nan 0.000 0.533 222 N N -0.690 118.067 118.700 0.095 0.000 2.571 222 N HA -0.123 4.623 4.740 0.010 0.000 0.189 222 N C 0.333 175.847 175.510 0.007 0.000 1.154 222 N CA 1.253 54.313 53.050 0.017 0.000 0.907 222 N CB -0.373 38.109 38.487 -0.008 0.000 0.977 222 N HN 0.286 nan 8.380 nan 0.000 0.449 223 D N -0.315 120.091 120.400 0.010 0.000 2.369 223 D HA 0.037 4.683 4.640 0.010 0.000 0.211 223 D C 1.639 177.942 176.300 0.004 0.000 1.077 223 D CA -0.211 53.789 54.000 0.000 0.000 0.842 223 D CB 0.221 41.016 40.800 -0.009 0.000 0.947 223 D HN 0.144 nan 8.370 nan 0.000 0.509 224 L N 1.362 122.593 121.223 0.013 0.000 2.017 224 L HA -0.100 4.245 4.340 0.010 0.000 0.208 224 L C 1.235 178.122 176.870 0.030 0.000 1.073 224 L CA 1.093 55.945 54.840 0.021 0.000 0.745 224 L CB -0.668 41.422 42.059 0.051 0.000 0.894 224 L HN -0.068 nan 8.230 nan 0.000 0.432 228 K N 0.968 121.413 120.400 0.075 0.000 2.057 228 K HA -0.053 4.273 4.320 0.010 0.000 0.206 228 K C 1.904 178.567 176.600 0.105 0.000 1.050 228 K CA 1.941 58.273 56.287 0.074 0.000 0.935 228 K CB -0.048 32.497 32.500 0.074 0.000 0.715 228 K HN 0.234 nan 8.250 nan 0.000 0.439 229 F N 2.017 121.962 119.950 -0.009 0.000 2.146 229 F HA 0.022 4.554 4.527 0.009 0.000 0.298 229 F C 0.868 176.665 175.800 -0.005 0.000 1.096 229 F CA 0.258 58.252 58.000 -0.009 0.000 1.275 229 F CB -0.095 38.895 39.000 -0.016 0.000 1.008 229 F HN -0.143 nan 8.300 nan 0.000 0.480 230 A N 1.121 123.958 122.820 0.027 0.000 2.498 230 A HA 0.405 4.730 4.320 0.010 0.000 0.239 230 A C 0.946 178.464 177.584 -0.111 0.000 1.068 230 A CA 0.043 52.036 52.037 -0.073 0.000 0.766 230 A CB -0.711 18.299 19.000 0.018 0.000 1.003 230 A HN 0.541 nan 8.150 nan 0.000 0.497 234 V N 1.688 121.612 119.914 0.017 0.000 2.409 234 V HA 0.805 4.930 4.120 0.010 0.000 0.291 234 V C 0.788 176.903 176.094 0.035 0.000 1.020 234 V CA -0.098 62.243 62.300 0.069 0.000 0.848 234 V CB 1.022 32.899 31.823 0.090 0.000 0.990 234 V HN 1.266 nan 8.190 nan 0.000 0.430 238 N N 1.613 120.291 118.700 -0.036 0.000 2.322 238 N HA 0.373 5.119 4.740 0.010 0.000 0.194 238 N C 0.897 176.378 175.510 -0.049 0.000 1.126 238 N CA 0.539 53.568 53.050 -0.034 0.000 0.845 238 N CB 0.637 39.111 38.487 -0.022 0.000 0.976 238 N HN 0.465 nan 8.380 nan 0.000 0.475 239 A N 1.016 123.799 122.820 -0.062 0.000 2.448 239 A HA 0.077 4.403 4.320 0.010 0.000 0.239 239 A C 0.663 178.176 177.584 -0.118 0.000 1.080 239 A CA -0.247 51.736 52.037 -0.090 0.000 0.779 239 A CB 0.335 19.281 19.000 -0.089 0.000 1.026 239 A HN 0.244 nan 8.150 nan 0.000 0.499 240 Q N 0.179 119.864 119.800 -0.192 0.000 2.395 240 Q HA -0.017 4.328 4.340 0.010 0.000 0.271 240 Q C 0.814 176.702 176.000 -0.186 0.000 1.026 240 Q CA 0.038 55.694 55.803 -0.245 0.000 0.900 240 Q CB 0.662 29.061 28.738 -0.564 0.000 1.266 240 Q HN 0.922 nan 8.270 nan 0.000 0.430 241 E N 3.158 123.287 120.200 -0.118 0.000 2.086 241 E HA -0.192 4.164 4.350 0.010 0.000 0.200 241 E C -0.910 175.649 176.600 -0.069 0.000 1.012 241 E CA 2.048 58.405 56.400 -0.072 0.000 0.812 241 E CB -0.782 28.899 29.700 -0.032 0.000 0.743 241 E HN 0.491 nan 8.360 nan 0.000 0.453 242 P HA -0.092 nan 4.420 nan 0.000 0.220 242 P C 1.418 178.680 177.300 -0.064 0.000 1.148 242 P CA 0.891 63.969 63.100 -0.035 0.000 0.803 242 P CB 0.039 31.763 31.700 0.040 0.000 0.782 243 V N 0.834 120.667 119.914 -0.134 0.000 2.307 243 V HA -0.204 3.921 4.120 0.010 0.000 0.245 243 V C 2.482 178.534 176.094 -0.071 0.000 1.045 243 V CA 1.769 64.004 62.300 -0.108 0.000 1.024 243 V CB -1.086 30.644 31.823 -0.156 0.000 0.651 243 V HN 0.123 nan 8.190 nan 0.000 0.449 244 K N 0.223 120.576 120.400 -0.078 0.000 2.032 244 K HA -0.208 4.118 4.320 0.010 0.000 0.209 244 K C 2.233 178.806 176.600 -0.046 0.000 1.048 244 K CA 1.543 57.793 56.287 -0.063 0.000 0.927 244 K CB -0.254 32.205 32.500 -0.068 0.000 0.712 244 K HN 0.385 nan 8.250 nan 0.000 0.441 245 K N 0.144 120.521 120.400 -0.038 0.000 2.211 245 K HA -0.064 4.261 4.320 0.010 0.000 0.203 245 K C 1.906 178.498 176.600 -0.014 0.000 1.050 245 K CA 1.038 57.311 56.287 -0.023 0.000 0.945 245 K CB 0.040 32.531 32.500 -0.014 0.000 0.732 245 K HN 0.130 nan 8.250 nan 0.000 0.451 246 A N 1.020 123.833 122.820 -0.013 0.000 2.178 246 A HA 0.244 4.570 4.320 0.010 0.000 0.211 246 A C 0.996 178.580 177.584 0.000 0.000 1.157 246 A CA 0.271 52.307 52.037 -0.001 0.000 0.780 246 A CB -0.022 18.981 19.000 0.005 0.000 0.828 246 A HN 0.257 nan 8.150 nan 0.000 0.476 247 A N -0.294 122.522 122.820 -0.007 0.000 2.280 247 A HA 0.444 4.770 4.320 0.010 0.000 0.268 247 A C 0.415 178.006 177.584 0.012 0.000 1.111 247 A CA 0.083 52.121 52.037 0.002 0.000 0.814 247 A CB 0.313 19.310 19.000 -0.005 0.000 1.093 247 A HN 0.253 nan 8.150 nan 0.000 0.498 248 D N -2.078 118.342 120.400 0.033 0.000 2.389 248 D HA 0.166 4.812 4.640 0.010 0.000 0.206 248 D C -0.983 175.388 176.300 0.119 0.000 1.055 248 D CA 1.166 55.197 54.000 0.051 0.000 0.856 248 D CB 0.496 41.318 40.800 0.036 0.000 0.957 248 D HN 0.445 nan 8.370 nan 0.000 0.509 249 Y N 0.408 120.679 120.300 -0.048 0.000 2.480 249 Y HA 0.378 4.933 4.550 0.009 0.000 0.329 249 Y C -1.881 173.992 175.900 -0.045 0.000 1.127 249 Y CA -0.888 57.182 58.100 -0.049 0.000 1.037 249 Y CB 1.282 39.702 38.460 -0.068 0.000 1.320 249 Y HN -0.307 nan 8.280 nan 0.000 0.446 250 I N 5.505 125.748 120.570 -0.546 0.000 2.382 250 I HA 0.333 4.509 4.170 0.010 0.000 0.286 250 I C 0.083 175.880 176.117 -0.535 0.000 1.002 250 I CA -0.519 60.556 61.300 -0.375 0.000 1.135 250 I CB 1.909 39.762 38.000 -0.246 0.000 1.288 250 I HN 0.686 nan 8.210 nan 0.000 0.448 251 T N 5.760 120.177 114.554 -0.229 0.000 2.902 251 T HA 0.617 4.973 4.350 0.010 0.000 0.287 251 T C 0.331 174.991 174.700 -0.067 0.000 1.048 251 T CA -0.429 61.618 62.100 -0.090 0.000 0.941 251 T CB 0.723 69.678 68.868 0.145 0.000 1.432 251 T HN 0.302 nan 8.240 nan 0.000 0.586 252 L N 1.325 122.540 121.223 -0.015 0.000 2.482 252 L HA 0.344 4.690 4.340 0.010 0.000 0.242 252 L C 1.342 178.206 176.870 -0.011 0.000 1.210 252 L CA -0.842 53.989 54.840 -0.016 0.000 0.819 252 L CB 0.148 42.208 42.059 0.002 0.000 1.203 252 L HN 0.826 nan 8.230 nan 0.000 0.495 253 T N -2.396 112.152 114.554 -0.011 0.000 2.788 253 T HA 0.014 4.370 4.350 0.010 0.000 0.287 253 T C 1.122 175.822 174.700 0.000 0.000 1.007 253 T CA -0.334 61.760 62.100 -0.009 0.000 1.005 253 T CB 0.485 69.347 68.868 -0.010 0.000 1.012 253 T HN 0.733 nan 8.240 nan 0.000 0.530 254 N N 0.733 119.433 118.700 0.001 0.000 2.289 254 N HA -0.155 4.591 4.740 0.010 0.000 0.184 254 N C 0.774 176.289 175.510 0.008 0.000 1.016 254 N CA 1.259 54.313 53.050 0.006 0.000 0.872 254 N CB -0.613 37.878 38.487 0.007 0.000 0.973 254 N HN 0.651 nan 8.380 nan 0.000 0.433 255 D N 0.402 120.805 120.400 0.006 0.000 2.340 255 D HA 0.019 4.665 4.640 0.010 0.000 0.220 255 D C 0.108 176.412 176.300 0.006 0.000 1.039 255 D CA 0.364 54.368 54.000 0.006 0.000 0.866 255 D CB 0.129 40.932 40.800 0.005 0.000 0.913 255 D HN 0.566 nan 8.370 nan 0.000 0.523 256 E N 0.705 120.908 120.200 0.006 0.000 2.651 256 E HA 0.043 4.399 4.350 0.010 0.000 0.208 256 E C -0.636 175.971 176.600 0.012 0.000 0.997 256 E CA -0.223 56.182 56.400 0.007 0.000 1.020 256 E CB 0.575 30.278 29.700 0.004 0.000 1.052 256 E HN -0.041 nan 8.360 nan 0.000 0.465 257 D N 0.164 120.572 120.400 0.014 0.000 2.723 257 D HA -0.175 4.471 4.640 0.010 0.000 0.236 257 D C 1.209 177.524 176.300 0.025 0.000 1.138 257 D CA 0.868 54.879 54.000 0.018 0.000 0.676 257 D CB -1.493 39.317 40.800 0.017 0.000 1.069 257 D HN 0.558 nan 8.370 nan 0.000 0.430 258 G N -0.137 108.678 108.800 0.024 0.000 2.505 258 G HA2 -0.285 3.681 3.960 0.010 0.000 0.220 258 G HA3 -0.285 3.681 3.960 0.010 0.000 0.220 258 G C 1.758 176.688 174.900 0.049 0.000 1.145 258 G CA 1.162 46.283 45.100 0.036 0.000 0.761 258 G HN 0.433 nan 8.290 nan 0.000 0.571 259 V N 1.343 121.278 119.914 0.035 0.000 2.307 259 V HA -0.092 4.033 4.120 0.010 0.000 0.245 259 V C 3.324 179.440 176.094 0.037 0.000 1.045 259 V CA 2.069 64.390 62.300 0.035 0.000 1.024 259 V CB -0.906 30.931 31.823 0.023 0.000 0.651 259 V HN 0.501 nan 8.190 nan 0.000 0.449 260 A N -0.129 122.709 122.820 0.031 0.000 1.902 260 A HA -0.272 4.054 4.320 0.010 0.000 0.217 260 A C 2.181 179.790 177.584 0.042 0.000 1.181 260 A CA 2.153 54.208 52.037 0.029 0.000 0.623 260 A CB -0.543 18.470 19.000 0.021 0.000 0.818 260 A HN 0.559 nan 8.150 nan 0.000 0.443 261 E N 0.168 120.398 120.200 0.051 0.000 2.077 261 E HA -0.078 4.278 4.350 0.010 0.000 0.193 261 E C 2.037 178.688 176.600 0.084 0.000 0.989 261 E CA 1.613 58.053 56.400 0.067 0.000 0.800 261 E CB -0.451 29.293 29.700 0.073 0.000 0.746 261 E HN 0.482 nan 8.360 nan 0.000 0.452 262 A N 0.628 123.506 122.820 0.096 0.000 1.877 262 A HA -0.144 4.182 4.320 0.010 0.000 0.216 262 A C 2.131 179.685 177.584 -0.051 0.000 1.186 262 A CA 1.520 53.585 52.037 0.047 0.000 0.620 262 A CB -0.595 18.455 19.000 0.083 0.000 0.822 262 A HN 0.318 nan 8.150 nan 0.000 0.443 263 I N 0.340 120.931 120.570 0.035 0.000 2.179 263 I HA -0.213 3.962 4.170 0.010 0.000 0.242 263 I C 2.301 178.530 176.117 0.187 0.000 1.088 263 I CA 1.558 62.944 61.300 0.144 0.000 1.357 263 I CB -1.736 36.341 38.000 0.129 0.000 1.051 263 I HN 0.467 nan 8.210 nan 0.000 0.409 264 E N 0.091 120.349 120.200 0.096 0.000 2.153 264 E HA -0.186 4.170 4.350 0.010 0.000 0.194 264 E C 2.318 178.953 176.600 0.059 0.000 0.988 264 E CA 0.730 57.181 56.400 0.085 0.000 0.811 264 E CB 0.016 29.747 29.700 0.052 0.000 0.746 264 E HN 0.363 nan 8.360 nan 0.000 0.466 265 R N 0.332 120.837 120.500 0.008 0.000 2.075 265 R HA 0.004 4.350 4.340 0.010 0.000 0.226 265 R C 2.332 178.563 176.300 -0.116 0.000 1.114 265 R CA 0.748 56.827 56.100 -0.034 0.000 0.972 265 R CB -0.407 29.878 30.300 -0.025 0.000 0.869 265 R HN 0.256 nan 8.270 nan 0.000 0.437 266 I N 0.053 120.489 120.570 -0.224 0.000 2.252 266 I HA -0.167 4.008 4.170 0.010 0.000 0.245 266 I C 0.711 176.620 176.117 -0.346 0.000 1.102 266 I CA 0.900 61.972 61.300 -0.379 0.000 1.385 266 I CB -0.074 37.566 38.000 -0.600 0.000 1.064 266 I HN -0.111 nan 8.210 nan 0.000 0.414 267 F N 0.000 119.927 119.950 -0.038 0.000 2.286 267 F HA 0.000 4.532 4.527 0.009 0.000 0.279 267 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 267 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574