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 2wzp_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIKSAW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.773 123.336 120.570 -0.011 0.000 2.389 3 I HA 0.452 4.622 4.170 0.000 0.000 0.288 3 I C 0.114 176.202 176.117 -0.050 0.000 0.999 3 I CA -0.866 60.420 61.300 -0.024 0.000 1.129 3 I CB 1.834 39.804 38.000 -0.050 0.000 1.288 3 I HN 0.461 nan 8.210 nan 0.000 0.444 4 K N 5.741 126.116 120.400 -0.042 0.000 2.263 4 K HA 0.391 4.711 4.320 0.000 0.000 0.272 4 K C -0.915 175.486 176.600 -0.331 0.000 1.033 4 K CA -0.563 55.627 56.287 -0.162 0.000 0.884 4 K CB 1.096 33.559 32.500 -0.062 0.000 1.107 4 K HN 0.523 nan 8.250 nan 0.000 0.460 5 N N 2.413 120.817 118.700 -0.493 0.000 2.426 5 N HA 0.274 5.014 4.740 0.000 0.000 0.275 5 N C -0.303 174.855 175.510 -0.586 0.000 1.019 5 N CA -0.339 52.385 53.050 -0.543 0.000 0.941 5 N CB 0.765 38.574 38.487 -1.130 0.000 1.123 5 N HN 0.385 nan 8.380 nan 0.000 0.486 6 F N -0.422 119.621 119.950 0.155 0.000 2.539 6 F HA 0.141 4.668 4.527 0.000 0.000 0.277 6 F C 1.421 177.234 175.800 0.021 0.000 0.925 6 F CA -0.037 58.025 58.000 0.103 0.000 1.193 6 F CB -0.006 39.014 39.000 0.033 0.000 1.128 6 F HN 0.252 nan 8.300 nan 0.000 0.740 7 T N 2.522 117.064 114.554 -0.019 0.000 4.320 7 T HA 0.237 4.587 4.350 0.000 0.000 0.221 7 T C -0.930 173.232 174.700 -0.896 0.000 0.896 7 T CA 0.531 62.388 62.100 -0.404 0.000 0.928 7 T CB -1.634 66.978 68.868 -0.427 0.000 1.369 7 T HN -0.118 nan 8.240 nan 0.000 0.836 8 F N -0.256 119.554 119.950 -0.234 0.000 2.613 8 F HA 0.551 5.078 4.527 0.000 0.000 0.310 8 F C -0.122 175.639 175.800 -0.065 0.000 1.085 8 F CA -2.072 55.767 58.000 -0.267 0.000 0.945 8 F CB 1.174 39.876 39.000 -0.497 0.000 1.298 8 F HN 0.063 nan 8.300 nan 0.000 0.455 9 F N 0.635 120.752 119.950 0.278 0.000 2.496 9 F HA 0.276 4.803 4.527 0.000 0.000 0.344 9 F C 0.826 176.847 175.800 0.368 0.000 1.155 9 F CA 0.083 58.232 58.000 0.249 0.000 1.302 9 F CB 0.546 39.641 39.000 0.158 0.000 1.159 9 F HN 0.204 nan 8.300 nan 0.000 0.595 10 S N 4.324 120.287 115.700 0.438 0.000 2.488 10 S HA 0.226 4.696 4.470 0.000 0.000 0.310 10 S C -1.709 172.967 174.600 0.126 0.000 1.093 10 S CA -1.027 57.294 58.200 0.202 0.000 1.129 10 S CB 1.040 64.296 63.200 0.092 0.000 0.989 10 S HN 0.366 nan 8.310 nan 0.000 0.479 11 P HA -0.080 nan 4.420 nan 0.000 0.216 11 P C 0.503 177.807 177.300 0.006 0.000 1.150 11 P CA 1.123 64.251 63.100 0.047 0.000 0.843 11 P CB 0.151 31.875 31.700 0.039 0.000 0.787 12 N N -1.777 116.910 118.700 -0.022 0.000 2.328 12 N HA 0.098 4.838 4.740 0.000 0.000 0.247 12 N C -0.203 175.291 175.510 -0.026 0.000 1.165 12 N CA 0.110 53.142 53.050 -0.029 0.000 0.873 12 N CB 0.207 38.667 38.487 -0.045 0.000 1.125 12 N HN -0.105 nan 8.380 nan 0.000 0.513 13 S N -0.807 114.890 115.700 -0.005 0.000 3.358 13 S HA -0.188 4.282 4.470 0.000 0.000 0.309 13 S C 1.387 175.981 174.600 -0.011 0.000 1.247 13 S CA 1.749 59.956 58.200 0.012 0.000 0.961 13 S CB -1.726 61.484 63.200 0.017 0.000 1.074 13 S HN 0.730 nan 8.310 nan 0.000 0.625 14 T N -3.364 111.155 114.554 -0.059 0.000 2.980 14 T HA 0.292 4.642 4.350 0.000 0.000 0.252 14 T C 1.122 175.724 174.700 -0.164 0.000 0.962 14 T CA 0.427 62.478 62.100 -0.081 0.000 0.932 14 T CB 0.094 68.917 68.868 -0.075 0.000 1.188 14 T HN 0.180 nan 8.240 nan 0.000 0.500 15 E N 1.760 121.771 120.200 -0.314 0.000 2.033 15 E HA 0.002 4.352 4.350 0.000 0.000 0.199 15 E C -0.341 175.790 176.600 -0.783 0.000 1.011 15 E CA 1.466 57.443 56.400 -0.706 0.000 0.815 15 E CB -0.278 28.726 29.700 -1.160 0.000 0.755 15 E HN 0.655 nan 8.360 nan 0.000 0.451 16 F N 0.873 120.815 119.950 -0.013 0.000 2.449 16 F HA 0.314 4.841 4.527 0.000 0.000 0.344 16 F C -2.199 173.613 175.800 0.019 0.000 1.180 16 F CA -2.970 55.000 58.000 -0.050 0.000 1.209 16 F CB 0.445 39.424 39.000 -0.035 0.000 1.440 16 F HN -0.164 nan 8.300 nan 0.000 0.526 17 P HA 0.086 nan 4.420 nan 0.000 0.271 17 P C -0.370 177.110 177.300 0.301 0.000 1.220 17 P CA -0.016 63.187 63.100 0.173 0.000 0.768 17 P CB 2.181 33.952 31.700 0.118 0.000 0.848 18 V N 3.355 123.430 119.914 0.268 0.000 2.333 18 V HA 0.623 4.743 4.120 0.000 0.000 0.274 18 V C 0.344 176.520 176.094 0.136 0.000 1.028 18 V CA -0.167 62.309 62.300 0.293 0.000 0.851 18 V CB 0.395 32.355 31.823 0.228 0.000 1.000 18 V HN 0.686 nan 8.190 nan 0.000 0.456 19 G N 4.484 113.343 108.800 0.099 0.000 2.572 19 G HA2 0.361 4.321 3.960 0.000 0.000 0.261 19 G HA3 0.361 4.321 3.960 0.000 0.000 0.261 19 G C 0.956 175.830 174.900 -0.043 0.000 1.197 19 G CA 0.109 45.227 45.100 0.031 0.000 0.870 19 G HN 1.308 nan 8.290 nan 0.000 0.548 20 S N 0.712 116.405 115.700 -0.011 0.000 2.399 20 S HA -0.196 4.274 4.470 0.000 0.000 0.231 20 S C 1.995 176.567 174.600 -0.047 0.000 1.022 20 S CA 1.372 59.565 58.200 -0.011 0.000 0.983 20 S CB -0.331 62.887 63.200 0.031 0.000 0.803 20 S HN 0.768 nan 8.310 nan 0.000 0.480 21 N N 2.900 121.569 118.700 -0.052 0.000 2.270 21 N HA -0.108 4.632 4.740 0.000 0.000 0.181 21 N C 1.021 176.438 175.510 -0.157 0.000 1.016 21 N CA 1.496 54.510 53.050 -0.059 0.000 0.870 21 N CB -1.069 37.403 38.487 -0.025 0.000 0.979 21 N HN 0.613 nan 8.380 nan 0.000 0.431 22 N N 0.799 119.332 118.700 -0.278 0.000 2.171 22 N HA -0.084 4.656 4.740 0.000 0.000 0.184 22 N C 0.927 176.159 175.510 -0.462 0.000 1.021 22 N CA 1.239 53.979 53.050 -0.515 0.000 0.854 22 N CB -0.071 37.801 38.487 -1.024 0.000 0.994 22 N HN 0.148 nan 8.380 nan 0.000 0.426 23 D N 0.108 120.260 120.400 -0.414 0.000 2.144 23 D HA -0.041 4.599 4.640 0.000 0.000 0.200 23 D C 2.136 178.014 176.300 -0.703 0.000 0.978 23 D CA 0.886 54.505 54.000 -0.635 0.000 0.833 23 D CB -0.692 39.798 40.800 -0.517 0.000 0.961 23 D HN 0.322 nan 8.370 nan 0.000 0.470 24 G N 1.028 109.655 108.800 -0.288 0.000 2.491 24 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 24 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 24 G C 1.627 176.463 174.900 -0.106 0.000 1.180 24 G CA 0.897 45.947 45.100 -0.084 0.000 0.774 24 G HN 0.275 nan 8.290 nan 0.000 0.562 25 K N -0.316 120.000 120.400 -0.141 0.000 2.057 25 K HA -0.012 4.308 4.320 0.000 0.000 0.207 25 K C 2.417 178.932 176.600 -0.141 0.000 1.049 25 K CA 1.091 57.307 56.287 -0.117 0.000 0.931 25 K CB -0.329 32.110 32.500 -0.101 0.000 0.714 25 K HN 0.298 nan 8.250 nan 0.000 0.440 26 L N 0.478 121.559 121.223 -0.236 0.000 1.989 26 L HA -0.226 4.114 4.340 0.000 0.000 0.211 26 L C 2.046 178.872 176.870 -0.074 0.000 1.071 26 L CA 1.817 56.532 54.840 -0.208 0.000 0.749 26 L CB -0.646 41.207 42.059 -0.342 0.000 0.890 26 L HN 0.107 nan 8.230 nan 0.000 0.431 27 Y N -0.442 119.821 120.300 -0.062 0.000 2.181 27 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 27 Y C 2.596 178.458 175.900 -0.063 0.000 1.146 27 Y CA 1.467 59.535 58.100 -0.053 0.000 1.164 27 Y CB -1.049 37.391 38.460 -0.034 0.000 0.982 27 Y HN 0.224 nan 8.280 nan 0.000 0.515 28 M N -1.085 118.551 119.600 0.061 0.000 2.108 28 M HA -0.278 4.202 4.480 0.000 0.000 0.261 28 M C 2.167 178.444 176.300 -0.038 0.000 1.066 28 M CA 1.855 57.131 55.300 -0.039 0.000 1.107 28 M CB -0.462 32.048 32.600 -0.151 0.000 1.356 28 M HN 0.260 nan 8.290 nan 0.000 0.406 29 M N -0.261 119.321 119.600 -0.031 0.000 2.175 29 M HA -0.155 4.325 4.480 0.000 0.000 0.264 29 M C 2.050 178.346 176.300 -0.008 0.000 1.063 29 M CA 1.377 56.661 55.300 -0.026 0.000 1.119 29 M CB -0.345 32.237 32.600 -0.030 0.000 1.377 29 M HN 0.263 nan 8.290 nan 0.000 0.415 30 L N -1.106 120.127 121.223 0.016 0.000 2.046 30 L HA -0.187 4.154 4.340 0.000 0.000 0.208 30 L C 2.528 179.401 176.870 0.004 0.000 1.077 30 L CA 1.331 56.183 54.840 0.020 0.000 0.747 30 L CB -0.760 41.332 42.059 0.055 0.000 0.896 30 L HN 0.296 nan 8.230 nan 0.000 0.432 31 T N -1.172 113.384 114.554 0.003 0.000 3.057 31 T HA 0.137 4.487 4.350 0.000 0.000 0.254 31 T C 1.057 175.744 174.700 -0.021 0.000 1.094 31 T CA 0.711 62.804 62.100 -0.013 0.000 1.088 31 T CB -0.099 68.758 68.868 -0.018 0.000 0.934 31 T HN 0.594 nan 8.240 nan 0.000 0.497 32 G N 2.749 111.535 108.800 -0.024 0.000 2.326 32 G HA2 -0.212 3.748 3.960 0.000 0.000 0.286 32 G HA3 -0.212 3.748 3.960 0.000 0.000 0.286 32 G C -0.102 174.774 174.900 -0.039 0.000 1.096 32 G CA 0.497 45.579 45.100 -0.030 0.000 1.003 32 G HN 0.763 nan 8.290 nan 0.000 0.503 33 M N -0.863 118.703 119.600 -0.057 0.000 2.528 33 M HA 0.821 5.301 4.480 0.000 0.000 0.321 33 M C -0.194 176.030 176.300 -0.127 0.000 1.153 33 M CA -0.893 54.364 55.300 -0.073 0.000 0.951 33 M CB 1.909 34.468 32.600 -0.068 0.000 1.705 33 M HN 0.136 nan 8.290 nan 0.000 0.451 34 D N 1.059 121.391 120.400 -0.113 0.000 2.588 34 D HA 0.235 4.875 4.640 0.000 0.000 0.268 34 D C -0.016 176.169 176.300 -0.192 0.000 1.176 34 D CA -0.312 53.593 54.000 -0.159 0.000 1.080 34 D CB 0.150 40.932 40.800 -0.031 0.000 1.186 34 D HN 0.685 nan 8.370 nan 0.000 0.619 35 Y N -1.122 119.196 120.300 0.030 0.000 2.578 35 Y HA 0.197 4.747 4.550 0.000 0.000 0.297 35 Y C 1.634 177.560 175.900 0.043 0.000 1.176 35 Y CA 0.263 58.386 58.100 0.038 0.000 1.315 35 Y CB 0.063 38.544 38.460 0.034 0.000 1.031 35 Y HN 0.084 nan 8.280 nan 0.000 0.524 36 R N -1.037 119.546 120.500 0.138 0.000 2.427 36 R HA 0.175 4.515 4.340 0.000 0.000 0.262 36 R C 0.419 176.760 176.300 0.069 0.000 0.943 36 R CA 0.190 56.352 56.100 0.103 0.000 1.081 36 R CB 0.570 30.919 30.300 0.083 0.000 1.166 36 R HN 0.014 nan 8.270 nan 0.000 0.534 37 T N -0.003 114.583 114.554 0.053 0.000 2.804 37 T HA 0.594 4.944 4.350 0.000 0.000 0.290 37 T C -1.443 173.275 174.700 0.031 0.000 1.099 37 T CA -0.710 61.411 62.100 0.034 0.000 1.011 37 T CB 1.357 70.231 68.868 0.011 0.000 1.291 37 T HN 0.083 nan 8.240 nan 0.000 0.523 38 I N -0.691 119.886 120.570 0.012 0.000 3.279 38 I HA 0.750 4.920 4.170 0.000 0.000 0.315 38 I C -1.494 174.592 176.117 -0.051 0.000 1.187 38 I CA -1.297 59.992 61.300 -0.019 0.000 0.953 38 I CB 1.886 39.873 38.000 -0.021 0.000 1.279 38 I HN 0.519 nan 8.210 nan 0.000 0.465 39 R N 2.499 122.943 120.500 -0.092 0.000 2.494 39 R HA 0.632 4.972 4.340 0.000 0.000 0.305 39 R C -0.727 175.466 176.300 -0.179 0.000 0.959 39 R CA -0.653 55.382 56.100 -0.107 0.000 0.864 39 R CB 1.922 32.172 30.300 -0.083 0.000 1.159 39 R HN 0.724 nan 8.270 nan 0.000 0.446 40 R N 2.263 122.653 120.500 -0.184 0.000 2.584 40 R HA 0.379 4.719 4.340 0.000 0.000 0.276 40 R C -1.564 174.571 176.300 -0.276 0.000 1.046 40 R CA -0.692 55.257 56.100 -0.251 0.000 0.906 40 R CB 1.875 32.058 30.300 -0.194 0.000 1.215 40 R HN 0.494 nan 8.270 nan 0.000 0.449 41 K N 2.385 122.553 120.400 -0.387 0.000 2.565 41 K HA 0.307 4.627 4.320 0.000 0.000 0.249 41 K C -1.670 174.547 176.600 -0.639 0.000 0.958 41 K CA -0.480 55.444 56.287 -0.604 0.000 0.806 41 K CB 1.327 33.223 32.500 -1.007 0.000 1.194 41 K HN 0.399 nan 8.250 nan 0.000 0.434 42 D N 4.620 124.772 120.400 -0.413 0.000 2.393 42 D HA 0.098 4.738 4.640 0.000 0.000 0.232 42 D C 0.263 176.416 176.300 -0.245 0.000 1.192 42 D CA -0.080 53.790 54.000 -0.216 0.000 0.882 42 D CB 0.220 40.987 40.800 -0.054 0.000 1.038 42 D HN 0.597 nan 8.370 nan 0.000 0.499 43 W N 1.840 123.149 121.300 0.015 0.000 2.402 43 W HA -0.110 4.550 4.660 0.000 0.000 0.286 43 W C 1.094 177.622 176.519 0.015 0.000 1.221 43 W CA 0.133 57.485 57.345 0.011 0.000 1.257 43 W CB 0.067 29.533 29.460 0.010 0.000 1.120 43 W HN 0.219 nan 8.180 nan 0.000 0.551 44 S N -1.295 114.529 115.700 0.207 0.000 2.570 44 S HA 0.565 5.035 4.470 0.000 0.000 0.286 44 S C -0.341 174.305 174.600 0.077 0.000 1.099 44 S CA -1.061 57.213 58.200 0.122 0.000 0.913 44 S CB 1.746 65.015 63.200 0.115 0.000 1.085 44 S HN -0.127 nan 8.310 nan 0.000 0.480 45 S N 3.190 118.917 115.700 0.045 0.000 2.537 45 S HA 0.312 4.782 4.470 0.000 0.000 0.286 45 S C -2.290 172.314 174.600 0.006 0.000 1.299 45 S CA -0.403 57.809 58.200 0.020 0.000 1.067 45 S CB -0.264 62.938 63.200 0.004 0.000 0.864 45 S HN 0.584 nan 8.310 nan 0.000 0.494 46 P HA 0.203 nan 4.420 nan 0.000 0.269 46 P C -0.949 176.281 177.300 -0.117 0.000 1.215 46 P CA -0.141 62.885 63.100 -0.123 0.000 0.780 46 P CB 0.373 31.903 31.700 -0.284 0.000 0.898 47 L N 3.030 124.178 121.223 -0.126 0.000 2.322 47 L HA 0.413 4.753 4.340 0.000 0.000 0.281 47 L C 0.184 176.992 176.870 -0.103 0.000 1.014 47 L CA -0.721 54.067 54.840 -0.086 0.000 0.815 47 L CB 1.215 43.245 42.059 -0.049 0.000 1.247 47 L HN 0.262 nan 8.230 nan 0.000 0.421 48 N N 1.768 120.419 118.700 -0.082 0.000 2.426 48 N HA 0.440 5.180 4.740 0.000 0.000 0.275 48 N C -0.816 174.664 175.510 -0.049 0.000 1.019 48 N CA -0.341 52.664 53.050 -0.075 0.000 0.941 48 N CB 1.975 40.420 38.487 -0.069 0.000 1.123 48 N HN 0.488 nan 8.380 nan 0.000 0.486 49 T N 0.802 115.331 114.554 -0.043 0.000 2.965 49 T HA 0.623 4.973 4.350 0.000 0.000 0.306 49 T C 0.473 175.159 174.700 -0.023 0.000 0.991 49 T CA -0.210 61.874 62.100 -0.028 0.000 1.001 49 T CB 1.513 70.368 68.868 -0.021 0.000 0.984 49 T HN 0.731 nan 8.240 nan 0.000 0.446 50 A N 3.222 126.030 122.820 -0.020 0.000 5.584 50 A HA -0.194 4.126 4.320 0.000 0.000 0.303 50 A C 0.368 177.941 177.584 -0.019 0.000 1.923 50 A CA 0.748 52.775 52.037 -0.016 0.000 0.717 50 A CB -1.472 17.522 19.000 -0.011 0.000 1.281 50 A HN 0.817 nan 8.150 nan 0.000 0.379 51 L N 1.695 122.910 121.223 -0.014 0.000 2.796 51 L HA 0.303 4.643 4.340 0.000 0.000 0.235 51 L C -0.005 176.858 176.870 -0.012 0.000 1.344 51 L CA -0.076 54.756 54.840 -0.014 0.000 1.245 51 L CB -1.000 41.054 42.059 -0.008 0.000 1.556 51 L HN 0.491 nan 8.230 nan 0.000 0.423 52 N N 0.238 118.925 118.700 -0.022 0.000 2.331 52 N HA 0.358 5.098 4.740 0.000 0.000 0.280 52 N C -1.546 173.932 175.510 -0.054 0.000 1.155 52 N CA -0.400 52.637 53.050 -0.022 0.000 0.822 52 N CB 3.503 41.982 38.487 -0.013 0.000 1.619 52 N HN -0.124 nan 8.380 nan 0.000 0.476 53 V N 1.305 121.175 119.914 -0.073 0.000 2.444 53 V HA 0.313 4.433 4.120 0.000 0.000 0.294 53 V C -0.685 175.282 176.094 -0.213 0.000 1.022 53 V CA -0.447 61.742 62.300 -0.186 0.000 0.850 53 V CB 1.625 33.283 31.823 -0.275 0.000 0.992 53 V HN 0.688 nan 8.190 nan 0.000 0.426 54 Q N 5.621 125.287 119.800 -0.224 0.000 2.368 54 Q HA 0.396 4.736 4.340 0.000 0.000 0.256 54 Q C -1.721 174.149 176.000 -0.216 0.000 0.980 54 Q CA -0.623 55.102 55.803 -0.130 0.000 0.887 54 Q CB 0.990 29.699 28.738 -0.048 0.000 1.221 54 Q HN 0.791 nan 8.270 nan 0.000 0.458 55 Y N 2.985 123.328 120.300 0.073 0.000 2.584 55 Y HA 0.017 4.567 4.550 0.000 0.000 0.351 55 Y C 1.705 177.646 175.900 0.068 0.000 1.030 55 Y CA 0.252 58.400 58.100 0.081 0.000 1.332 55 Y CB 0.927 39.453 38.460 0.112 0.000 1.148 55 Y HN 0.751 nan 8.280 nan 0.000 0.528 56 T N -1.423 113.217 114.554 0.143 0.000 2.809 56 T HA -0.061 4.289 4.350 0.000 0.000 0.260 56 T C 0.610 175.393 174.700 0.139 0.000 1.039 56 T CA 1.043 63.209 62.100 0.111 0.000 1.141 56 T CB 0.017 68.927 68.868 0.071 0.000 0.869 56 T HN 0.420 nan 8.240 nan 0.000 0.437 57 N N 0.848 119.653 118.700 0.175 0.000 2.827 57 N HA 0.255 4.995 4.740 0.000 0.000 0.240 57 N C -2.045 173.625 175.510 0.267 0.000 1.352 57 N CA -0.226 52.953 53.050 0.215 0.000 0.760 57 N CB 1.286 39.903 38.487 0.217 0.000 1.426 57 N HN 0.201 nan 8.380 nan 0.000 0.561 58 T N 1.088 115.753 114.554 0.185 0.000 2.812 58 T HA 0.497 4.847 4.350 0.000 0.000 0.282 58 T C -0.443 174.224 174.700 -0.056 0.000 0.990 58 T CA -0.320 61.807 62.100 0.045 0.000 0.960 58 T CB 1.151 70.030 68.868 0.018 0.000 0.948 58 T HN 0.207 nan 8.240 nan 0.000 0.438 59 S N 2.795 118.444 115.700 -0.085 0.000 2.525 59 S HA 0.708 5.178 4.470 0.000 0.000 0.290 59 S C -0.337 173.958 174.600 -0.509 0.000 1.152 59 S CA -0.663 57.394 58.200 -0.239 0.000 1.072 59 S CB 0.503 63.826 63.200 0.205 0.000 1.027 59 S HN 0.518 nan 8.310 nan 0.000 0.500 60 I N 2.526 122.553 120.570 -0.904 0.000 2.686 60 I HA 0.487 4.657 4.170 0.000 0.000 0.295 60 I C -1.123 174.443 176.117 -0.919 0.000 1.114 60 I CA -0.632 60.091 61.300 -0.962 0.000 1.038 60 I CB 1.946 39.187 38.000 -1.265 0.000 1.238 60 I HN 0.448 nan 8.210 nan 0.000 0.420 61 I N 4.733 125.034 120.570 -0.448 0.000 2.382 61 I HA 0.638 4.808 4.170 0.000 0.000 0.286 61 I C -0.283 175.781 176.117 -0.088 0.000 1.002 61 I CA -0.371 60.818 61.300 -0.186 0.000 1.135 61 I CB 1.749 39.724 38.000 -0.042 0.000 1.288 61 I HN 0.595 nan 8.210 nan 0.000 0.448 62 A N 4.216 127.075 122.820 0.065 0.000 2.353 62 A HA 0.684 5.004 4.320 0.000 0.000 0.299 62 A C 0.590 178.290 177.584 0.192 0.000 1.089 62 A CA -0.111 52.018 52.037 0.153 0.000 0.736 62 A CB 1.246 20.410 19.000 0.272 0.000 1.195 62 A HN 1.103 nan 8.150 nan 0.000 0.447 63 G N 1.249 110.140 108.800 0.151 0.000 2.283 63 G HA2 0.136 4.096 3.960 0.000 0.000 0.280 63 G HA3 0.136 4.096 3.960 0.000 0.000 0.280 63 G C 1.626 176.596 174.900 0.117 0.000 1.029 63 G CA 1.321 46.528 45.100 0.178 0.000 0.840 63 G HN 2.836 nan 8.290 nan 0.000 0.505 64 G N -1.786 107.061 108.800 0.079 0.000 2.168 64 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 64 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 64 G C 0.481 175.534 174.900 0.255 0.000 0.977 64 G CA 0.889 46.080 45.100 0.152 0.000 0.659 64 G HN 1.040 nan 8.290 nan 0.000 0.533 65 R N -0.376 120.264 120.500 0.233 0.000 2.294 65 R HA 0.484 4.824 4.340 0.000 0.000 0.319 65 R C -0.530 175.951 176.300 0.301 0.000 0.984 65 R CA -1.040 55.230 56.100 0.282 0.000 0.861 65 R CB 0.831 31.287 30.300 0.259 0.000 1.104 65 R HN 0.322 nan 8.270 nan 0.000 0.451 66 Y N 4.656 125.047 120.300 0.152 0.000 2.313 66 Y HA 0.454 5.004 4.550 0.000 0.000 0.332 66 Y C -0.781 175.210 175.900 0.152 0.000 1.071 66 Y CA -0.682 57.431 58.100 0.022 0.000 1.169 66 Y CB 0.604 39.038 38.460 -0.044 0.000 1.192 66 Y HN 0.564 nan 8.280 nan 0.000 0.487 67 F N 1.671 121.234 119.950 -0.646 0.000 2.686 67 F HA 0.683 5.210 4.527 0.000 0.000 0.311 67 F C -1.741 173.684 175.800 -0.625 0.000 1.128 67 F CA -1.320 56.396 58.000 -0.474 0.000 0.946 67 F CB 1.419 40.290 39.000 -0.214 0.000 1.336 67 F HN 0.365 nan 8.300 nan 0.000 0.457 68 E N 1.995 122.103 120.200 -0.154 0.000 2.222 68 E HA 0.553 4.903 4.350 0.000 0.000 0.267 68 E C -1.493 175.129 176.600 0.037 0.000 0.884 68 E CA -0.909 55.416 56.400 -0.126 0.000 0.764 68 E CB 2.892 32.575 29.700 -0.029 0.000 1.169 68 E HN 0.584 nan 8.360 nan 0.000 0.413 69 L N 4.203 125.439 121.223 0.022 0.000 2.264 69 L HA 0.398 4.738 4.340 0.000 0.000 0.287 69 L C -0.716 176.224 176.870 0.118 0.000 1.039 69 L CA -0.415 54.476 54.840 0.085 0.000 0.829 69 L CB 0.162 42.254 42.059 0.055 0.000 1.211 69 L HN 0.364 nan 8.230 nan 0.000 0.427 70 L N 4.314 125.602 121.223 0.108 0.000 2.324 70 L HA 0.362 4.702 4.340 0.000 0.000 0.274 70 L C 0.014 176.942 176.870 0.097 0.000 1.012 70 L CA -0.576 54.324 54.840 0.099 0.000 0.859 70 L CB 0.899 43.002 42.059 0.074 0.000 1.224 70 L HN 0.674 nan 8.230 nan 0.000 0.429 71 N N 1.708 120.472 118.700 0.107 0.000 2.696 71 N HA -0.227 4.513 4.740 0.000 0.000 0.256 71 N C -0.363 175.208 175.510 0.103 0.000 1.031 71 N CA 0.428 53.533 53.050 0.091 0.000 0.730 71 N CB -0.513 38.011 38.487 0.062 0.000 0.894 71 N HN 0.562 nan 8.380 nan 0.000 0.544 72 E N 0.844 121.137 120.200 0.154 0.000 2.092 72 E HA 0.304 4.654 4.350 0.000 0.000 0.271 72 E C -0.850 175.876 176.600 0.210 0.000 0.919 72 E CA -0.374 56.130 56.400 0.173 0.000 0.760 72 E CB 0.921 30.736 29.700 0.191 0.000 1.106 72 E HN 0.148 nan 8.360 nan 0.000 0.408 73 T N 3.534 118.170 114.554 0.137 0.000 2.837 73 T HA 0.451 4.801 4.350 0.000 0.000 0.285 73 T C -0.600 174.177 174.700 0.128 0.000 0.984 73 T CA -0.603 61.561 62.100 0.108 0.000 1.049 73 T CB 1.050 69.950 68.868 0.055 0.000 0.947 73 T HN 0.241 nan 8.240 nan 0.000 0.472 74 V N 2.632 122.626 119.914 0.133 0.000 2.409 74 V HA 0.648 4.768 4.120 0.000 0.000 0.291 74 V C 0.401 176.536 176.094 0.068 0.000 1.020 74 V CA -1.218 61.159 62.300 0.129 0.000 0.848 74 V CB 1.274 33.220 31.823 0.205 0.000 0.990 74 V HN 1.097 nan 8.190 nan 0.000 0.430 75 A N 6.370 129.222 122.820 0.054 0.000 2.401 75 A HA 0.746 5.066 4.320 0.000 0.000 0.259 75 A C -0.400 177.202 177.584 0.030 0.000 1.103 75 A CA -0.134 51.922 52.037 0.032 0.000 0.789 75 A CB 0.147 19.163 19.000 0.028 0.000 1.035 75 A HN 0.812 nan 8.150 nan 0.000 0.491 76 L N 1.536 122.768 121.223 0.015 0.000 2.322 76 L HA 0.504 4.844 4.340 0.000 0.000 0.269 76 L C 0.457 177.332 176.870 0.008 0.000 1.012 76 L CA -0.841 54.005 54.840 0.010 0.000 0.815 76 L CB 1.611 43.666 42.059 -0.007 0.000 1.295 76 L HN 0.779 nan 8.230 nan 0.000 0.438 77 K N 0.610 121.016 120.400 0.010 0.000 2.249 77 K HA 0.401 4.721 4.320 0.000 0.000 0.280 77 K C 0.085 176.686 176.600 0.001 0.000 1.033 77 K CA -0.363 55.930 56.287 0.010 0.000 0.946 77 K CB 1.226 33.737 32.500 0.019 0.000 1.005 77 K HN 0.767 nan 8.250 nan 0.000 0.469 78 G N 2.349 111.149 108.800 0.001 0.000 2.527 78 G HA2 0.061 4.021 3.960 0.000 0.000 0.248 78 G HA3 0.061 4.021 3.960 0.000 0.000 0.248 78 G C -0.419 174.480 174.900 -0.003 0.000 1.231 78 G CA -0.168 44.930 45.100 -0.004 0.000 0.838 78 G HN 0.982 nan 8.290 nan 0.000 0.570 79 D N -1.492 118.903 120.400 -0.007 0.000 2.686 79 D HA -0.163 4.477 4.640 0.000 0.000 0.235 79 D C 0.153 176.451 176.300 -0.003 0.000 1.160 79 D CA 1.592 55.589 54.000 -0.006 0.000 0.645 79 D CB -0.946 39.852 40.800 -0.002 0.000 1.039 79 D HN 0.470 nan 8.370 nan 0.000 0.423 80 S N -1.460 114.234 115.700 -0.009 0.000 2.579 80 S HA 0.639 5.109 4.470 0.000 0.000 0.272 80 S C -0.981 173.601 174.600 -0.030 0.000 1.141 80 S CA -0.717 57.481 58.200 -0.003 0.000 0.843 80 S CB 1.771 64.978 63.200 0.011 0.000 1.122 80 S HN 0.012 nan 8.310 nan 0.000 0.468 81 V N 4.396 124.292 119.914 -0.031 0.000 2.348 81 V HA 0.393 4.513 4.120 0.000 0.000 0.270 81 V C -0.100 175.899 176.094 -0.158 0.000 1.037 81 V CA -0.651 61.570 62.300 -0.133 0.000 0.872 81 V CB 0.753 32.496 31.823 -0.134 0.000 1.002 81 V HN 0.713 nan 8.190 nan 0.000 0.464 82 N N 4.328 122.906 118.700 -0.203 0.000 2.422 82 N HA 0.339 5.080 4.740 0.000 0.000 0.266 82 N C -1.192 174.170 175.510 -0.248 0.000 1.007 82 N CA -0.322 52.661 53.050 -0.112 0.000 0.941 82 N CB 1.562 40.015 38.487 -0.055 0.000 1.115 82 N HN 0.540 nan 8.380 nan 0.000 0.492 83 Y N 2.386 122.689 120.300 0.006 0.000 2.404 83 Y HA 0.269 4.819 4.550 0.000 0.000 0.344 83 Y C 0.546 176.415 175.900 -0.053 0.000 0.970 83 Y CA -0.727 57.342 58.100 -0.052 0.000 1.180 83 Y CB 0.649 39.125 38.460 0.027 0.000 1.138 83 Y HN 0.276 nan 8.280 nan 0.000 0.510 84 I N 4.713 125.180 120.570 -0.173 0.000 2.396 84 I HA 0.137 4.307 4.170 0.000 0.000 0.289 84 I C -0.078 175.784 176.117 -0.424 0.000 1.056 84 I CA -0.566 60.575 61.300 -0.264 0.000 1.365 84 I CB -0.235 37.487 38.000 -0.462 0.000 1.407 84 I HN 0.583 nan 8.210 nan 0.000 0.509 85 H N 3.600 122.628 119.070 -0.069 0.000 2.529 85 H HA 0.706 5.262 4.556 0.000 0.000 0.348 85 H C -0.048 175.440 175.328 0.267 0.000 1.152 85 H CA -0.644 55.463 56.048 0.099 0.000 1.202 85 H CB 1.775 31.588 29.762 0.084 0.000 1.562 85 H HN 0.718 nan 8.280 nan 0.000 0.515 86 A N 2.836 125.949 122.820 0.488 0.000 2.276 86 A HA 0.411 4.731 4.320 0.000 0.000 0.316 86 A C -0.554 177.146 177.584 0.192 0.000 1.229 86 A CA -0.819 51.414 52.037 0.327 0.000 0.851 86 A CB 0.153 19.368 19.000 0.359 0.000 1.165 86 A HN 0.758 nan 8.150 nan 0.000 0.513 87 N N 2.424 121.166 118.700 0.071 0.000 2.407 87 N HA 0.449 5.189 4.740 0.000 0.000 0.277 87 N C -1.298 174.181 175.510 -0.051 0.000 0.995 87 N CA -0.125 52.942 53.050 0.028 0.000 0.903 87 N CB 1.875 40.372 38.487 0.018 0.000 1.218 87 N HN 0.553 nan 8.380 nan 0.000 0.487 88 I N 1.188 121.739 120.570 -0.032 0.000 2.355 88 I HA 0.170 4.340 4.170 0.000 0.000 0.288 88 I C -0.423 175.672 176.117 -0.036 0.000 0.999 88 I CA -0.551 60.713 61.300 -0.060 0.000 1.163 88 I CB 1.388 39.370 38.000 -0.031 0.000 1.316 88 I HN 0.260 nan 8.210 nan 0.000 0.454 89 D N 7.065 127.438 120.400 -0.046 0.000 2.454 89 D HA 0.299 4.939 4.640 0.000 0.000 0.247 89 D C 0.655 176.937 176.300 -0.029 0.000 1.129 89 D CA -0.399 53.582 54.000 -0.033 0.000 0.877 89 D CB 1.431 42.213 40.800 -0.031 0.000 1.082 89 D HN 0.417 nan 8.370 nan 0.000 0.537 90 L N 2.302 123.513 121.223 -0.020 0.000 2.362 90 L HA -0.071 4.269 4.340 0.000 0.000 0.219 90 L C 2.326 179.190 176.870 -0.010 0.000 1.134 90 L CA 1.280 56.113 54.840 -0.012 0.000 0.807 90 L CB -0.468 41.589 42.059 -0.003 0.000 0.927 90 L HN 0.466 nan 8.230 nan 0.000 0.447 91 T N -4.014 110.532 114.554 -0.012 0.000 2.995 91 T HA -0.104 4.246 4.350 0.000 0.000 0.269 91 T C 1.266 175.960 174.700 -0.010 0.000 1.091 91 T CA 0.355 62.449 62.100 -0.010 0.000 1.128 91 T CB -0.080 68.782 68.868 -0.011 0.000 0.891 91 T HN 0.130 nan 8.240 nan 0.000 0.492 92 Q N 2.959 122.750 119.800 -0.015 0.000 3.026 92 Q HA 0.165 4.505 4.340 0.000 0.000 0.258 92 Q C 1.615 177.606 176.000 -0.015 0.000 1.388 92 Q CA 0.338 56.131 55.803 -0.016 0.000 1.000 92 Q CB 0.082 28.806 28.738 -0.024 0.000 1.634 92 Q HN 0.810 nan 8.270 nan 0.000 0.571 93 T N -2.580 111.969 114.554 -0.007 0.000 2.737 93 T HA -0.230 4.120 4.350 0.000 0.000 0.269 93 T C 1.685 176.384 174.700 -0.002 0.000 1.040 93 T CA 1.412 63.511 62.100 -0.002 0.000 1.142 93 T CB 0.099 68.969 68.868 0.003 0.000 0.861 93 T HN 0.376 nan 8.240 nan 0.000 0.456 94 A N 2.146 124.964 122.820 -0.003 0.000 1.970 94 A HA 0.140 4.460 4.320 0.000 0.000 0.216 94 A C 1.367 178.946 177.584 -0.008 0.000 1.170 94 A CA 0.625 52.660 52.037 -0.002 0.000 0.645 94 A CB -0.053 18.946 19.000 -0.000 0.000 0.816 94 A HN 0.619 nan 8.150 nan 0.000 0.447 95 N N -0.351 118.338 118.700 -0.018 0.000 2.726 95 N HA 0.173 4.913 4.740 0.000 0.000 0.253 95 N C -2.559 172.919 175.510 -0.053 0.000 1.530 95 N CA -0.790 52.240 53.050 -0.033 0.000 0.772 95 N CB 1.414 39.885 38.487 -0.027 0.000 1.220 95 N HN 0.209 nan 8.380 nan 0.000 0.508 96 P HA -0.007 nan 4.420 nan 0.000 0.229 96 P C 0.392 177.613 177.300 -0.133 0.000 1.160 96 P CA 0.615 63.669 63.100 -0.077 0.000 0.777 96 P CB 0.758 32.423 31.700 -0.058 0.000 0.814 97 V N 0.656 120.450 119.914 -0.200 0.000 2.513 97 V HA 0.482 4.602 4.120 0.000 0.000 0.299 97 V C 0.309 176.278 176.094 -0.208 0.000 1.035 97 V CA -0.418 61.689 62.300 -0.322 0.000 0.889 97 V CB 1.647 33.039 31.823 -0.719 0.000 0.988 97 V HN 0.199 nan 8.190 nan 0.000 0.440 98 S N 4.696 120.303 115.700 -0.154 0.000 2.588 98 S HA 0.819 5.289 4.470 0.000 0.000 0.275 98 S C -1.264 173.334 174.600 -0.003 0.000 1.130 98 S CA -0.897 57.266 58.200 -0.061 0.000 0.855 98 S CB 1.710 64.892 63.200 -0.031 0.000 1.116 98 S HN 0.466 nan 8.310 nan 0.000 0.472 99 L N 2.211 123.467 121.223 0.056 0.000 2.331 99 L HA 0.815 5.155 4.340 0.000 0.000 0.275 99 L C -0.022 176.917 176.870 0.116 0.000 1.022 99 L CA -0.658 54.262 54.840 0.134 0.000 0.812 99 L CB 2.106 44.276 42.059 0.184 0.000 1.257 99 L HN 1.021 nan 8.230 nan 0.000 0.435 100 S N 0.774 116.559 115.700 0.141 0.000 2.569 100 S HA 0.862 5.332 4.470 0.000 0.000 0.280 100 S C -0.869 173.816 174.600 0.142 0.000 1.111 100 S CA -0.824 57.439 58.200 0.105 0.000 0.887 100 S CB 2.186 65.412 63.200 0.045 0.000 1.095 100 S HN 0.718 nan 8.310 nan 0.000 0.476 101 A N 1.561 124.446 122.820 0.108 0.000 2.273 101 A HA 0.750 5.070 4.320 0.000 0.000 0.315 101 A C -0.269 177.384 177.584 0.116 0.000 1.256 101 A CA -0.638 51.468 52.037 0.116 0.000 0.851 101 A CB 0.461 19.504 19.000 0.072 0.000 1.172 101 A HN 0.832 nan 8.150 nan 0.000 0.508 102 E N 0.802 121.118 120.200 0.193 0.000 2.320 102 E HA 0.388 4.738 4.350 0.000 0.000 0.264 102 E C 0.540 177.283 176.600 0.239 0.000 0.923 102 E CA -0.263 56.229 56.400 0.153 0.000 0.796 102 E CB 1.586 31.311 29.700 0.040 0.000 1.262 102 E HN 0.656 nan 8.360 nan 0.000 0.428 103 T N -2.022 112.624 114.554 0.153 0.000 3.085 103 T HA 0.264 4.614 4.350 0.000 0.000 0.263 103 T C 0.548 175.352 174.700 0.174 0.000 1.127 103 T CA 0.395 62.598 62.100 0.171 0.000 1.103 103 T CB 0.101 69.017 68.868 0.081 0.000 0.921 103 T HN 0.434 nan 8.240 nan 0.000 0.510 104 A N 0.892 123.715 122.820 0.005 0.000 2.593 104 A HA 0.639 4.959 4.320 0.000 0.000 0.290 104 A C -1.003 176.235 177.584 -0.577 0.000 1.126 104 A CA -0.951 50.826 52.037 -0.433 0.000 0.695 104 A CB 0.868 19.737 19.000 -0.218 0.000 1.290 104 A HN 0.124 nan 8.150 nan 0.000 0.414 105 N N 1.446 119.628 118.700 -0.864 0.000 2.399 105 N HA 0.077 4.817 4.740 0.000 0.000 0.259 105 N C -0.693 174.801 175.510 -0.026 0.000 1.160 105 N CA 0.044 52.884 53.050 -0.349 0.000 0.946 105 N CB 0.053 38.349 38.487 -0.319 0.000 1.156 105 N HN 0.489 nan 8.380 nan 0.000 0.489 106 N N 1.423 120.295 118.700 0.286 0.000 2.321 106 N HA 0.039 4.779 4.740 0.000 0.000 0.242 106 N C -0.585 175.016 175.510 0.151 0.000 1.141 106 N CA -0.103 53.010 53.050 0.105 0.000 0.864 106 N CB 0.249 38.677 38.487 -0.098 0.000 1.100 106 N HN 0.297 nan 8.380 nan 0.000 0.510 107 S N 1.901 117.721 115.700 0.201 0.000 2.544 107 S HA -0.024 4.446 4.470 0.000 0.000 0.290 107 S C 1.377 176.029 174.600 0.087 0.000 1.276 107 S CA -0.170 58.123 58.200 0.155 0.000 1.075 107 S CB 0.372 63.636 63.200 0.107 0.000 0.849 107 S HN 0.528 nan 8.310 nan 0.000 0.494 108 N N 1.555 120.301 118.700 0.077 0.000 2.197 108 N HA 0.148 4.888 4.740 0.000 0.000 0.201 108 N C 0.970 176.500 175.510 0.034 0.000 1.148 108 N CA 0.418 53.491 53.050 0.038 0.000 0.883 108 N CB -0.324 38.172 38.487 0.015 0.000 1.012 108 N HN 0.774 nan 8.380 nan 0.000 0.507 109 G N 0.296 109.136 108.800 0.068 0.000 2.233 109 G HA2 -0.277 3.683 3.960 0.000 0.000 0.270 109 G HA3 -0.277 3.683 3.960 0.000 0.000 0.270 109 G C -0.202 174.683 174.900 -0.025 0.000 1.011 109 G CA 0.522 45.676 45.100 0.091 0.000 0.762 109 G HN 0.327 nan 8.290 nan 0.000 0.511 110 V N 1.009 120.867 119.914 -0.092 0.000 2.540 110 V HA 0.133 4.253 4.120 0.000 0.000 0.297 110 V C 0.884 176.652 176.094 -0.545 0.000 1.024 110 V CA 0.142 62.315 62.300 -0.211 0.000 1.105 110 V CB 1.395 33.144 31.823 -0.123 0.000 0.938 110 V HN 0.405 nan 8.190 nan 0.000 0.482 111 D N 5.222 125.240 120.400 -0.637 0.000 2.455 111 D HA 0.081 4.721 4.640 0.000 0.000 0.234 111 D C 1.184 177.181 176.300 -0.505 0.000 1.224 111 D CA -0.253 53.148 54.000 -1.000 0.000 0.999 111 D CB 0.436 40.953 40.800 -0.471 0.000 1.072 111 D HN 0.606 nan 8.370 nan 0.000 0.514 112 I N 0.150 120.460 120.570 -0.434 0.000 3.111 112 I HA -0.024 4.146 4.170 0.000 0.000 0.272 112 I C 1.025 177.126 176.117 -0.026 0.000 1.268 112 I CA 0.270 61.493 61.300 -0.128 0.000 1.467 112 I CB -0.060 37.916 38.000 -0.038 0.000 1.087 112 I HN 0.009 nan 8.210 nan 0.000 0.467 113 N N 1.392 120.113 118.700 0.035 0.000 2.422 113 N HA 0.009 4.749 4.740 0.000 0.000 0.181 113 N C 0.938 176.468 175.510 0.033 0.000 1.080 113 N CA 0.505 53.600 53.050 0.075 0.000 0.893 113 N CB -0.042 38.536 38.487 0.152 0.000 0.973 113 N HN 0.519 nan 8.380 nan 0.000 0.456 114 N N -0.538 118.167 118.700 0.008 0.000 2.257 114 N HA 0.143 4.883 4.740 0.000 0.000 0.200 114 N C 0.698 176.199 175.510 -0.014 0.000 1.163 114 N CA 0.267 53.320 53.050 0.005 0.000 0.891 114 N CB 1.911 40.409 38.487 0.018 0.000 1.067 114 N HN 0.099 nan 8.380 nan 0.000 0.497 115 G N -0.069 108.707 108.800 -0.041 0.000 2.827 115 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 115 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 115 G C -0.899 173.973 174.900 -0.047 0.000 1.362 115 G CA -0.302 44.774 45.100 -0.040 0.000 0.809 115 G HN 0.069 nan 8.290 nan 0.000 0.522 116 S N -1.552 114.125 115.700 -0.039 0.000 2.645 116 S HA 0.848 5.318 4.470 0.000 0.000 0.266 116 S C 0.491 175.061 174.600 -0.050 0.000 1.258 116 S CA 0.440 58.618 58.200 -0.036 0.000 0.990 116 S CB 1.268 64.453 63.200 -0.025 0.000 0.967 116 S HN 2.620 nan 8.310 nan 0.000 0.556 117 G N -0.890 107.884 108.800 -0.043 0.000 2.392 117 G HA2 0.207 4.167 3.960 0.000 0.000 0.677 117 G HA3 0.207 4.167 3.960 0.000 0.000 0.677 117 G C -1.415 173.459 174.900 -0.044 0.000 1.334 117 G CA -0.523 44.549 45.100 -0.046 0.000 0.961 117 G HN 1.317 nan 8.290 nan 0.000 0.616 118 V N 0.919 120.810 119.914 -0.038 0.000 2.370 118 V HA 0.586 4.706 4.120 0.000 0.000 0.279 118 V C 0.482 176.562 176.094 -0.024 0.000 1.029 118 V CA -0.650 61.632 62.300 -0.029 0.000 0.870 118 V CB 1.272 33.080 31.823 -0.025 0.000 0.984 118 V HN 0.979 nan 8.190 nan 0.000 0.451 119 L N 6.617 127.834 121.223 -0.010 0.000 2.290 119 L HA 0.461 4.801 4.340 0.000 0.000 0.284 119 L C -0.071 176.835 176.870 0.059 0.000 1.078 119 L CA 0.303 55.156 54.840 0.021 0.000 0.815 119 L CB 0.460 42.553 42.059 0.055 0.000 1.162 119 L HN 0.578 nan 8.230 nan 0.000 0.435 120 K N 4.750 125.201 120.400 0.084 0.000 2.323 120 K HA 0.677 4.997 4.320 0.000 0.000 0.259 120 K C -1.633 175.095 176.600 0.214 0.000 0.947 120 K CA -0.753 55.620 56.287 0.143 0.000 0.819 120 K CB 2.530 35.085 32.500 0.091 0.000 1.109 120 K HN 0.444 nan 8.250 nan 0.000 0.429 121 V N 3.559 123.633 119.914 0.268 0.000 2.612 121 V HA 0.211 4.331 4.120 0.000 0.000 0.301 121 V C -1.008 175.188 176.094 0.170 0.000 1.059 121 V CA -0.808 61.623 62.300 0.219 0.000 0.886 121 V CB 1.456 33.392 31.823 0.188 0.000 1.007 121 V HN 1.051 nan 8.190 nan 0.000 0.426 122 C N 7.151 126.423 119.300 -0.047 0.000 2.585 122 C HA 0.529 4.989 4.460 0.000 0.000 0.406 122 C C 1.129 176.103 174.990 -0.027 0.000 1.312 122 C CA 0.200 59.021 59.018 -0.329 0.000 1.924 122 C CB -0.563 26.901 27.740 -0.460 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.745 121.629 119.950 -0.110 0.000 2.834 123 F HA 0.536 5.063 4.527 0.000 0.000 0.332 123 F C -0.035 175.737 175.800 -0.047 0.000 1.056 123 F CA -0.365 57.594 58.000 -0.068 0.000 1.178 123 F CB -0.014 38.939 39.000 -0.078 0.000 1.037 123 F HN 0.346 nan 8.300 nan 0.000 0.580 124 D N 0.874 120.952 120.400 -0.537 0.000 2.756 124 D HA 0.535 5.175 4.640 0.000 0.000 0.226 124 D C -1.175 174.954 176.300 -0.286 0.000 1.186 124 D CA -0.235 53.571 54.000 -0.322 0.000 0.845 124 D CB 3.041 43.643 40.800 -0.330 0.000 1.610 124 D HN 0.088 nan 8.370 nan 0.000 0.465 125 I N 1.666 122.108 120.570 -0.214 0.000 2.411 125 I HA 0.346 4.516 4.170 0.000 0.000 0.284 125 I C -0.663 175.314 176.117 -0.233 0.000 1.012 125 I CA -0.868 60.243 61.300 -0.314 0.000 1.119 125 I CB 1.881 39.680 38.000 -0.335 0.000 1.261 125 I HN -0.057 nan 8.210 nan 0.000 0.448 126 V N 4.925 124.700 119.914 -0.232 0.000 2.378 126 V HA 0.358 4.478 4.120 0.000 0.000 0.288 126 V C 0.177 176.181 176.094 -0.150 0.000 1.016 126 V CA -0.432 61.777 62.300 -0.152 0.000 0.840 126 V CB 1.620 33.378 31.823 -0.107 0.000 0.994 126 V HN 0.689 nan 8.190 nan 0.000 0.431 127 T N 3.949 118.429 114.554 -0.122 0.000 2.837 127 T HA 0.581 4.931 4.350 0.000 0.000 0.285 127 T C 0.339 174.999 174.700 -0.067 0.000 0.984 127 T CA -0.338 61.703 62.100 -0.098 0.000 1.049 127 T CB 1.310 70.125 68.868 -0.087 0.000 0.947 127 T HN 0.889 nan 8.240 nan 0.000 0.472 128 T N -0.498 114.025 114.554 -0.052 0.000 2.930 128 T HA 0.764 5.114 4.350 0.000 0.000 0.290 128 T C 0.393 175.077 174.700 -0.027 0.000 1.052 128 T CA -0.865 61.213 62.100 -0.037 0.000 1.017 128 T CB 1.629 70.478 68.868 -0.031 0.000 1.137 128 T HN 0.559 nan 8.240 nan 0.000 0.511 129 S N 0.261 115.947 115.700 -0.022 0.000 2.623 129 S HA 0.628 5.098 4.470 0.000 0.000 0.287 129 S C 1.696 176.288 174.600 -0.013 0.000 1.123 129 S CA -0.278 57.912 58.200 -0.016 0.000 1.016 129 S CB 0.170 63.361 63.200 -0.016 0.000 1.233 129 S HN 1.140 nan 8.310 nan 0.000 0.512 130 G N -0.180 108.614 108.800 -0.010 0.000 2.534 130 G HA2 0.065 4.025 3.960 0.000 0.000 0.217 130 G HA3 0.065 4.025 3.960 0.000 0.000 0.217 130 G C 1.181 176.077 174.900 -0.008 0.000 1.128 130 G CA 1.094 46.190 45.100 -0.007 0.000 0.784 130 G HN 0.939 nan 8.290 nan 0.000 0.542 131 T N -3.989 110.559 114.554 -0.010 0.000 2.969 131 T HA 0.529 4.879 4.350 0.000 0.000 0.250 131 T C 0.939 175.630 174.700 -0.014 0.000 1.021 131 T CA 0.979 63.072 62.100 -0.011 0.000 1.003 131 T CB 1.091 69.953 68.868 -0.010 0.000 1.040 131 T HN 0.710 nan 8.240 nan 0.000 0.492 132 G N 0.550 109.340 108.800 -0.017 0.000 2.341 132 G HA2 0.455 4.415 3.960 0.000 0.000 0.299 132 G HA3 0.455 4.415 3.960 0.000 0.000 0.299 132 G C -1.771 173.112 174.900 -0.029 0.000 1.274 132 G CA -0.402 44.685 45.100 -0.023 0.000 0.853 132 G HN 0.238 nan 8.290 nan 0.000 0.493 133 V N 1.374 121.267 119.914 -0.036 0.000 2.508 133 V HA 0.359 4.479 4.120 0.000 0.000 0.281 133 V C 1.728 177.799 176.094 -0.039 0.000 1.041 133 V CA 0.936 63.210 62.300 -0.044 0.000 1.016 133 V CB 0.792 32.582 31.823 -0.055 0.000 0.984 133 V HN 1.137 nan 8.190 nan 0.000 0.478 134 T N 0.097 114.627 114.554 -0.040 0.000 3.039 134 T HA 0.179 4.529 4.350 0.000 0.000 0.250 134 T C 0.631 175.308 174.700 -0.038 0.000 1.052 134 T CA 0.540 62.619 62.100 -0.035 0.000 1.125 134 T CB 0.286 69.135 68.868 -0.031 0.000 0.908 134 T HN 0.845 nan 8.240 nan 0.000 0.473 135 S N -0.519 115.153 115.700 -0.048 0.000 2.567 135 S HA 0.599 5.069 4.470 0.000 0.000 0.270 135 S C -1.145 173.416 174.600 -0.064 0.000 1.152 135 S CA -0.681 57.489 58.200 -0.050 0.000 0.835 135 S CB 1.809 64.982 63.200 -0.045 0.000 1.115 135 S HN 0.287 nan 8.310 nan 0.000 0.459 136 T N 0.673 115.192 114.554 -0.058 0.000 2.916 136 T HA 0.664 5.014 4.350 0.000 0.000 0.298 136 T C -1.741 172.928 174.700 -0.052 0.000 1.031 136 T CA -0.522 61.540 62.100 -0.063 0.000 0.993 136 T CB 1.355 70.191 68.868 -0.054 0.000 1.045 136 T HN 0.844 nan 8.240 nan 0.000 0.454 137 K N 5.224 125.587 120.400 -0.062 0.000 2.541 137 K HA 0.568 4.888 4.320 0.000 0.000 0.250 137 K C -2.778 173.798 176.600 -0.039 0.000 0.950 137 K CA -2.157 54.102 56.287 -0.046 0.000 0.805 137 K CB 1.987 34.456 32.500 -0.051 0.000 1.166 137 K HN 0.352 nan 8.250 nan 0.000 0.430 138 P HA 0.147 nan 4.420 nan 0.000 0.276 138 P C -0.211 177.092 177.300 0.006 0.000 1.244 138 P CA -0.546 62.561 63.100 0.010 0.000 0.801 138 P CB 0.739 32.455 31.700 0.025 0.000 1.006 139 I N 1.698 122.281 120.570 0.022 0.000 2.575 139 I HA 0.035 4.205 4.170 0.000 0.000 0.285 139 I C 1.070 177.202 176.117 0.025 0.000 1.085 139 I CA -0.447 60.869 61.300 0.027 0.000 1.403 139 I CB 1.076 39.099 38.000 0.039 0.000 1.409 139 I HN 0.191 nan 8.210 nan 0.000 0.557 140 V N 4.797 124.721 119.914 0.016 0.000 2.843 140 V HA 0.125 4.245 4.120 0.000 0.000 0.305 140 V C 0.112 176.209 176.094 0.005 0.000 1.065 140 V CA -0.591 61.712 62.300 0.006 0.000 1.116 140 V CB 0.276 32.101 31.823 0.004 0.000 0.968 140 V HN 0.776 nan 8.190 nan 0.000 0.487 141 Q N 2.776 122.571 119.800 -0.008 0.000 2.398 141 Q HA 0.399 4.739 4.340 0.000 0.000 0.251 141 Q C -0.287 175.704 176.000 -0.016 0.000 0.999 141 Q CA -0.235 55.559 55.803 -0.016 0.000 0.874 141 Q CB 1.364 30.082 28.738 -0.034 0.000 1.215 141 Q HN 0.918 nan 8.270 nan 0.000 0.470 142 T N 1.582 116.129 114.554 -0.011 0.000 2.806 142 T HA 0.271 4.621 4.350 0.000 0.000 0.290 142 T C 0.012 174.702 174.700 -0.017 0.000 0.966 142 T CA -0.377 61.716 62.100 -0.011 0.000 1.060 142 T CB 0.910 69.776 68.868 -0.004 0.000 0.927 142 T HN 0.293 nan 8.240 nan 0.000 0.485 143 S N 2.802 118.492 115.700 -0.017 0.000 2.448 143 S HA 0.358 4.828 4.470 0.000 0.000 0.320 143 S C 0.171 174.762 174.600 -0.015 0.000 1.071 143 S CA -0.753 57.436 58.200 -0.019 0.000 1.113 143 S CB 0.686 63.875 63.200 -0.019 0.000 0.972 143 S HN 0.668 nan 8.310 nan 0.000 0.465 144 T N 5.314 119.858 114.554 -0.016 0.000 2.762 144 T HA 0.466 4.816 4.350 0.000 0.000 0.303 144 T C -0.111 174.582 174.700 -0.013 0.000 0.977 144 T CA -0.292 61.801 62.100 -0.013 0.000 0.961 144 T CB -0.167 68.694 68.868 -0.012 0.000 0.944 144 T HN 0.360 nan 8.240 nan 0.000 0.481 145 L N 2.110 123.326 121.223 -0.011 0.000 2.303 145 L HA 0.574 4.914 4.340 0.000 0.000 0.266 145 L C 1.026 177.892 176.870 -0.008 0.000 1.011 145 L CA -1.006 53.828 54.840 -0.010 0.000 0.818 145 L CB 1.662 43.714 42.059 -0.011 0.000 1.326 145 L HN 0.388 nan 8.230 nan 0.000 0.435 146 D N -0.193 120.202 120.400 -0.008 0.000 2.648 146 D HA 0.023 4.663 4.640 0.000 0.000 0.261 146 D C 0.210 176.506 176.300 -0.007 0.000 1.261 146 D CA 0.605 54.602 54.000 -0.006 0.000 1.011 146 D CB 0.655 41.452 40.800 -0.005 0.000 1.092 146 D HN 0.320 nan 8.370 nan 0.000 0.417 147 S N -0.382 115.313 115.700 -0.008 0.000 2.473 147 S HA 0.633 5.103 4.470 0.000 0.000 0.307 147 S C -0.622 173.972 174.600 -0.010 0.000 1.094 147 S CA -0.686 57.508 58.200 -0.009 0.000 1.070 147 S CB 0.374 63.569 63.200 -0.008 0.000 1.019 147 S HN 0.175 nan 8.310 nan 0.000 0.480 148 I N 3.326 123.889 120.570 -0.011 0.000 2.433 148 I HA 0.397 4.567 4.170 0.000 0.000 0.292 148 I C -0.112 175.997 176.117 -0.013 0.000 1.001 148 I CA -0.544 60.748 61.300 -0.012 0.000 1.119 148 I CB 2.125 40.118 38.000 -0.013 0.000 1.289 148 I HN 0.562 nan 8.210 nan 0.000 0.438 149 S N 6.117 121.809 115.700 -0.013 0.000 2.474 149 S HA 0.677 5.147 4.470 0.000 0.000 0.321 149 S C -1.063 173.529 174.600 -0.014 0.000 1.080 149 S CA -0.476 57.715 58.200 -0.014 0.000 1.106 149 S CB 1.283 64.475 63.200 -0.013 0.000 0.984 149 S HN 0.437 nan 8.310 nan 0.000 0.464 150 V N 5.055 124.960 119.914 -0.015 0.000 3.040 150 V HA 0.550 4.670 4.120 0.000 0.000 0.312 150 V C -0.106 175.979 176.094 -0.015 0.000 1.115 150 V CA -0.713 61.578 62.300 -0.014 0.000 0.998 150 V CB 2.300 34.114 31.823 -0.014 0.000 1.042 150 V HN 0.988 nan 8.190 nan 0.000 0.433 151 N N 2.008 120.700 118.700 -0.014 0.000 2.245 151 N HA 0.148 4.888 4.740 0.000 0.000 0.185 151 N C -0.464 175.037 175.510 -0.014 0.000 1.036 151 N CA 0.933 53.974 53.050 -0.014 0.000 0.857 151 N CB 0.167 38.646 38.487 -0.013 0.000 1.015 151 N HN 0.782 nan 8.380 nan 0.000 0.436 152 D N -0.707 119.685 120.400 -0.013 0.000 2.732 152 D HA 0.431 5.071 4.640 0.000 0.000 0.229 152 D C -0.845 175.447 176.300 -0.012 0.000 1.152 152 D CA -0.370 53.622 54.000 -0.013 0.000 0.854 152 D CB 2.725 43.518 40.800 -0.011 0.000 1.590 152 D HN -0.094 nan 8.370 nan 0.000 0.468 153 M N 1.009 120.602 119.600 -0.012 0.000 2.386 153 M HA 0.498 4.978 4.480 0.000 0.000 0.293 153 M C -1.698 174.595 176.300 -0.011 0.000 1.120 153 M CA -0.252 55.041 55.300 -0.012 0.000 0.909 153 M CB 2.190 34.783 32.600 -0.012 0.000 1.661 153 M HN 0.329 nan 8.290 nan 0.000 0.452 154 T N 3.516 118.064 114.554 -0.010 0.000 2.812 154 T HA 0.596 4.946 4.350 0.000 0.000 0.282 154 T C -1.022 173.672 174.700 -0.010 0.000 0.990 154 T CA -0.526 61.568 62.100 -0.009 0.000 0.960 154 T CB 1.537 70.400 68.868 -0.009 0.000 0.948 154 T HN 0.455 nan 8.240 nan 0.000 0.438 155 V N 3.394 123.303 119.914 -0.008 0.000 2.384 155 V HA 0.320 4.440 4.120 0.000 0.000 0.287 155 V C 1.235 177.325 176.094 -0.008 0.000 1.020 155 V CA -0.482 61.813 62.300 -0.008 0.000 0.850 155 V CB 1.534 33.353 31.823 -0.007 0.000 0.987 155 V HN 1.088 nan 8.190 nan 0.000 0.436 156 S N 3.067 118.762 115.700 -0.008 0.000 2.470 156 S HA 0.127 4.597 4.470 0.000 0.000 0.222 156 S C 1.261 175.857 174.600 -0.007 0.000 1.024 156 S CA 0.524 58.719 58.200 -0.008 0.000 0.931 156 S CB 0.277 63.472 63.200 -0.009 0.000 0.791 156 S HN 0.817 nan 8.310 nan 0.000 0.513 157 G N 0.954 109.751 108.800 -0.006 0.000 3.226 157 G HA2 0.609 4.569 3.960 0.000 0.000 0.190 157 G HA3 0.609 4.569 3.960 0.000 0.000 0.190 157 G C -0.381 174.517 174.900 -0.004 0.000 1.988 157 G CA -0.142 44.955 45.100 -0.005 0.000 0.859 157 G HN 0.465 nan 8.290 nan 0.000 0.631 158 S N -1.160 114.538 115.700 -0.004 0.000 2.588 158 S HA 0.563 5.033 4.470 0.000 0.000 0.275 158 S C -1.096 173.502 174.600 -0.003 0.000 1.130 158 S CA -0.408 57.790 58.200 -0.003 0.000 0.855 158 S CB 1.832 65.031 63.200 -0.001 0.000 1.116 158 S HN 0.372 nan 8.310 nan 0.000 0.472 159 I N 1.928 122.496 120.570 -0.003 0.000 2.336 159 I HA 0.316 4.486 4.170 0.000 0.000 0.292 159 I C -0.631 175.485 176.117 -0.003 0.000 0.991 159 I CA -0.462 60.835 61.300 -0.004 0.000 1.227 159 I CB 1.332 39.329 38.000 -0.005 0.000 1.366 159 I HN 0.551 nan 8.210 nan 0.000 0.466 160 D N 6.688 127.087 120.400 -0.002 0.000 2.317 160 D HA 0.431 5.071 4.640 0.000 0.000 0.234 160 D C -0.588 175.710 176.300 -0.003 0.000 1.112 160 D CA -0.348 53.651 54.000 -0.001 0.000 0.840 160 D CB 1.166 41.966 40.800 0.000 0.000 1.078 160 D HN 0.313 nan 8.370 nan 0.000 0.486 161 V N 1.733 121.645 119.914 -0.004 0.000 2.881 161 V HA 0.785 4.905 4.120 0.000 0.000 0.316 161 V C -2.414 173.676 176.094 -0.006 0.000 1.070 161 V CA -2.077 60.219 62.300 -0.007 0.000 0.976 161 V CB 1.124 32.941 31.823 -0.010 0.000 1.038 161 V HN 0.424 nan 8.190 nan 0.000 0.446 162 P HA 0.425 nan 4.420 nan 0.000 0.269 162 P C -0.975 176.318 177.300 -0.011 0.000 1.209 162 P CA -0.059 63.035 63.100 -0.009 0.000 0.776 162 P CB 0.829 32.520 31.700 -0.015 0.000 0.876 163 V N 3.087 123.001 119.914 0.001 0.000 2.588 163 V HA 0.385 4.505 4.120 0.000 0.000 0.304 163 V C -0.213 175.902 176.094 0.035 0.000 1.042 163 V CA -0.555 61.752 62.300 0.012 0.000 0.877 163 V CB 1.755 33.592 31.823 0.023 0.000 0.996 163 V HN 0.479 nan 8.190 nan 0.000 0.425 164 Q N 1.795 121.630 119.800 0.057 0.000 2.375 164 Q HA 0.708 5.048 4.340 0.000 0.000 0.271 164 Q C -0.730 175.469 176.000 0.332 0.000 1.074 164 Q CA -0.632 55.264 55.803 0.154 0.000 0.808 164 Q CB 2.978 31.769 28.738 0.088 0.000 1.327 164 Q HN 0.958 nan 8.270 nan 0.000 0.441 165 T N -0.711 114.029 114.554 0.311 0.000 2.908 165 T HA 0.799 5.149 4.350 0.000 0.000 0.290 165 T C -1.063 173.661 174.700 0.040 0.000 1.034 165 T CA -0.821 61.404 62.100 0.208 0.000 1.010 165 T CB 1.564 70.489 68.868 0.095 0.000 1.068 165 T HN 0.391 nan 8.240 nan 0.000 0.481 166 L N 1.032 122.112 121.223 -0.238 0.000 2.526 166 L HA 0.661 5.001 4.340 0.000 0.000 0.263 166 L C -0.957 175.774 176.870 -0.233 0.000 0.943 166 L CA -0.136 54.475 54.840 -0.381 0.000 0.859 166 L CB 2.463 43.927 42.059 -0.993 0.000 1.313 166 L HN 0.935 nan 8.230 nan 0.000 0.406 167 T N 4.039 118.522 114.554 -0.117 0.000 2.771 167 T HA 0.688 5.038 4.350 0.000 0.000 0.281 167 T C -0.803 173.880 174.700 -0.028 0.000 0.982 167 T CA -0.362 61.712 62.100 -0.043 0.000 0.978 167 T CB 1.383 70.245 68.868 -0.010 0.000 0.930 167 T HN 0.367 nan 8.240 nan 0.000 0.447 168 V N 3.795 123.715 119.914 0.010 0.000 2.409 168 V HA 0.336 4.456 4.120 0.000 0.000 0.291 168 V C -0.000 176.141 176.094 0.079 0.000 1.020 168 V CA -0.903 61.422 62.300 0.042 0.000 0.848 168 V CB 1.731 33.585 31.823 0.052 0.000 0.990 168 V HN 0.753 nan 8.190 nan 0.000 0.430 169 E N 3.491 123.735 120.200 0.073 0.000 1.924 169 E HA 0.316 4.666 4.350 0.000 0.000 0.261 169 E C 1.069 177.723 176.600 0.091 0.000 1.088 169 E CA -0.093 56.352 56.400 0.076 0.000 0.909 169 E CB 1.399 31.131 29.700 0.053 0.000 1.112 169 E HN 0.784 nan 8.360 nan 0.000 0.425 170 A N 2.585 125.470 122.820 0.108 0.000 2.070 170 A HA 0.153 4.473 4.320 0.000 0.000 0.220 170 A C 1.147 178.790 177.584 0.099 0.000 1.159 170 A CA 1.159 53.268 52.037 0.121 0.000 0.656 170 A CB -0.233 18.851 19.000 0.140 0.000 0.800 170 A HN 0.694 nan 8.150 nan 0.000 0.453 171 G N -1.880 106.957 108.800 0.061 0.000 2.570 171 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 171 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 171 G C -0.062 174.819 174.900 -0.032 0.000 1.257 171 G CA -0.221 44.894 45.100 0.026 0.000 0.846 171 G HN 0.772 nan 8.290 nan 0.000 0.627 172 N N -0.787 117.871 118.700 -0.069 0.000 2.713 172 N HA -0.236 4.504 4.740 0.000 0.000 0.251 172 N C 1.687 177.113 175.510 -0.141 0.000 1.117 172 N CA 2.760 55.724 53.050 -0.143 0.000 0.770 172 N CB -1.076 37.263 38.487 -0.246 0.000 1.137 172 N HN 2.665 nan 8.380 nan 0.000 0.566 173 G N -0.618 108.138 108.800 -0.073 0.000 2.195 173 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 173 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 173 G C -0.045 174.849 174.900 -0.009 0.000 0.984 173 G CA 0.370 45.443 45.100 -0.044 0.000 0.633 173 G HN 0.417 nan 8.290 nan 0.000 0.525 174 L N 1.280 122.493 121.223 -0.016 0.000 2.380 174 L HA 0.702 5.042 4.340 0.000 0.000 0.273 174 L C 0.249 177.196 176.870 0.128 0.000 1.138 174 L CA -0.067 54.804 54.840 0.051 0.000 0.832 174 L CB 1.323 43.402 42.059 0.034 0.000 1.124 174 L HN 0.365 nan 8.230 nan 0.000 0.454 175 Q N 4.866 124.789 119.800 0.206 0.000 2.353 175 Q HA 0.575 4.915 4.340 0.000 0.000 0.268 175 Q C -1.914 174.270 176.000 0.307 0.000 1.045 175 Q CA -0.746 55.194 55.803 0.229 0.000 0.811 175 Q CB 1.560 30.434 28.738 0.228 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.780 124.142 121.223 0.232 0.000 2.341 176 L HA 0.485 4.825 4.340 0.000 0.000 0.278 176 L C -0.485 176.459 176.870 0.123 0.000 1.005 176 L CA -0.859 54.087 54.840 0.177 0.000 0.818 176 L CB 1.876 44.014 42.059 0.131 0.000 1.259 176 L HN 0.551 nan 8.230 nan 0.000 0.418 177 Q N 4.066 123.941 119.800 0.125 0.000 2.381 177 Q HA 0.453 4.793 4.340 0.000 0.000 0.263 177 Q C -1.605 174.409 176.000 0.024 0.000 1.030 177 Q CA -0.735 55.127 55.803 0.098 0.000 0.772 177 Q CB 1.649 30.519 28.738 0.220 0.000 1.232 177 Q HN 0.517 nan 8.270 nan 0.000 0.476 178 L N 2.621 123.819 121.223 -0.040 0.000 2.295 178 L HA 0.542 4.882 4.340 0.000 0.000 0.285 178 L C 0.161 177.090 176.870 0.099 0.000 1.035 178 L CA -0.165 54.672 54.840 -0.004 0.000 0.806 178 L CB 1.923 43.938 42.059 -0.073 0.000 1.214 178 L HN 0.387 nan 8.230 nan 0.000 0.426 179 T N 2.675 117.317 114.554 0.146 0.000 2.809 179 T HA 0.399 4.749 4.350 0.000 0.000 0.284 179 T C -0.560 174.221 174.700 0.136 0.000 0.992 179 T CA -0.744 61.455 62.100 0.166 0.000 0.957 179 T CB 1.269 70.181 68.868 0.073 0.000 0.942 179 T HN 0.422 nan 8.240 nan 0.000 0.439 180 K N 3.192 123.676 120.400 0.140 0.000 2.323 180 K HA 0.494 4.814 4.320 0.000 0.000 0.259 180 K C -0.887 175.673 176.600 -0.067 0.000 0.947 180 K CA -0.770 55.477 56.287 -0.067 0.000 0.819 180 K CB 0.830 33.107 32.500 -0.372 0.000 1.109 180 K HN 0.429 nan 8.250 nan 0.000 0.429 181 K N 2.808 123.169 120.400 -0.065 0.000 2.316 181 K HA 0.176 4.496 4.320 0.000 0.000 0.251 181 K C -0.200 176.375 176.600 -0.041 0.000 0.934 181 K CA -0.867 55.396 56.287 -0.040 0.000 0.802 181 K CB 1.427 33.916 32.500 -0.019 0.000 1.171 181 K HN 0.803 nan 8.250 nan 0.000 0.426 182 N N 1.851 120.530 118.700 -0.036 0.000 2.778 182 N HA -0.257 4.483 4.740 0.000 0.000 0.249 182 N C -0.384 175.096 175.510 -0.049 0.000 1.069 182 N CA 1.281 54.311 53.050 -0.033 0.000 0.831 182 N CB -0.924 37.551 38.487 -0.019 0.000 1.142 182 N HN 0.932 nan 8.380 nan 0.000 0.573 183 N N -1.919 116.733 118.700 -0.079 0.000 2.828 183 N HA -0.241 4.499 4.740 0.000 0.000 0.248 183 N C 0.025 175.483 175.510 -0.087 0.000 1.044 183 N CA 1.590 54.574 53.050 -0.109 0.000 0.851 183 N CB -0.981 37.457 38.487 -0.081 0.000 1.136 183 N HN 0.786 nan 8.380 nan 0.000 0.572 184 D N -0.721 119.646 120.400 -0.055 0.000 3.050 184 D HA 0.152 4.792 4.640 0.000 0.000 0.281 184 D C 0.092 176.420 176.300 0.047 0.000 1.246 184 D CA -0.078 53.926 54.000 0.007 0.000 1.073 184 D CB 0.156 40.969 40.800 0.020 0.000 1.382 184 D HN 0.102 nan 8.370 nan 0.000 0.433 185 L N 2.423 123.673 121.223 0.045 0.000 2.319 185 L HA 0.487 4.827 4.340 0.000 0.000 0.280 185 L C -1.083 175.682 176.870 -0.175 0.000 1.099 185 L CA -0.247 54.589 54.840 -0.007 0.000 0.828 185 L CB 1.232 43.319 42.059 0.047 0.000 1.150 185 L HN -0.101 nan 8.230 nan 0.000 0.442 186 V N 6.838 126.521 119.914 -0.385 0.000 2.495 186 V HA 0.484 4.604 4.120 0.000 0.000 0.298 186 V C 0.044 175.914 176.094 -0.374 0.000 1.031 186 V CA -0.547 61.483 62.300 -0.450 0.000 0.871 186 V CB 1.701 33.003 31.823 -0.868 0.000 0.988 186 V HN 0.599 nan 8.190 nan 0.000 0.432 187 I N 4.465 124.922 120.570 -0.188 0.000 2.389 187 I HA 0.445 4.615 4.170 0.000 0.000 0.288 187 I C -0.615 175.441 176.117 -0.103 0.000 0.999 187 I CA -0.762 60.454 61.300 -0.139 0.000 1.129 187 I CB 2.036 39.977 38.000 -0.098 0.000 1.288 187 I HN 0.282 nan 8.210 nan 0.000 0.444 188 V N 7.173 127.006 119.914 -0.135 0.000 2.394 188 V HA 0.425 4.545 4.120 0.000 0.000 0.282 188 V C 0.072 175.950 176.094 -0.361 0.000 1.031 188 V CA -0.606 61.571 62.300 -0.204 0.000 0.881 188 V CB 1.482 33.170 31.823 -0.225 0.000 0.982 188 V HN 0.660 nan 8.190 nan 0.000 0.451 189 R N 4.004 124.332 120.500 -0.287 0.000 2.343 189 R HA 0.544 4.884 4.340 0.000 0.000 0.320 189 R C -1.286 174.763 176.300 -0.419 0.000 0.956 189 R CA -0.400 55.504 56.100 -0.326 0.000 0.836 189 R CB 1.373 31.634 30.300 -0.066 0.000 1.151 189 R HN 0.495 nan 8.270 nan 0.000 0.450 190 F N 3.046 122.807 119.950 -0.316 0.000 2.396 190 F HA 0.416 4.943 4.527 0.000 0.000 0.343 190 F C 0.209 175.644 175.800 -0.609 0.000 1.104 190 F CA -0.002 57.865 58.000 -0.221 0.000 1.161 190 F CB 0.472 39.483 39.000 0.019 0.000 1.146 190 F HN 0.321 nan 8.300 nan 0.000 0.522 191 F N -0.285 119.853 119.950 0.312 0.000 2.726 191 F HA 0.757 5.284 4.527 0.000 0.000 0.324 191 F C 0.642 176.534 175.800 0.153 0.000 1.140 191 F CA -0.658 57.457 58.000 0.191 0.000 0.964 191 F CB 1.017 40.091 39.000 0.124 0.000 1.399 191 F HN 0.714 nan 8.300 nan 0.000 0.491 192 G N 0.567 109.568 108.800 0.336 0.000 2.632 192 G HA2 0.136 4.096 3.960 0.000 0.000 0.224 192 G HA3 0.136 4.096 3.960 0.000 0.000 0.224 192 G C -1.181 173.794 174.900 0.124 0.000 1.341 192 G CA -0.441 44.767 45.100 0.180 0.000 0.880 192 G HN 0.978 nan 8.290 nan 0.000 0.566 193 S N -1.500 114.233 115.700 0.055 0.000 2.614 193 S HA 0.573 5.043 4.470 0.000 0.000 0.275 193 S C -0.452 174.112 174.600 -0.060 0.000 1.161 193 S CA 0.091 58.302 58.200 0.018 0.000 0.969 193 S CB 1.959 65.169 63.200 0.017 0.000 1.059 193 S HN 1.623 nan 8.310 nan 0.000 0.482 194 V N 3.790 123.635 119.914 -0.114 0.000 2.567 194 V HA 0.894 5.014 4.120 0.000 0.000 0.289 194 V C -0.286 175.642 176.094 -0.277 0.000 1.049 194 V CA 0.127 62.268 62.300 -0.266 0.000 0.969 194 V CB 1.436 32.959 31.823 -0.499 0.000 0.995 194 V HN 1.104 nan 8.190 nan 0.000 0.471 195 S N 3.110 118.624 115.700 -0.309 0.000 2.570 195 S HA 0.506 4.976 4.470 0.000 0.000 0.270 195 S C -0.510 173.907 174.600 -0.304 0.000 1.149 195 S CA -0.425 57.609 58.200 -0.276 0.000 0.837 195 S CB 1.156 64.243 63.200 -0.188 0.000 1.124 195 S HN 1.045 nan 8.310 nan 0.000 0.465 196 N N -0.578 117.954 118.700 -0.279 0.000 2.727 196 N HA -0.183 4.557 4.740 0.000 0.000 0.251 196 N C -1.098 174.204 175.510 -0.346 0.000 1.040 196 N CA 0.892 53.777 53.050 -0.274 0.000 0.712 196 N CB -1.375 36.985 38.487 -0.212 0.000 0.912 196 N HN 0.753 nan 8.380 nan 0.000 0.545 197 I N -0.078 120.234 120.570 -0.428 0.000 2.769 197 I HA 0.343 4.513 4.170 0.000 0.000 0.298 197 I C -1.028 174.839 176.117 -0.417 0.000 1.128 197 I CA -0.410 60.588 61.300 -0.503 0.000 1.031 197 I CB 1.989 39.519 38.000 -0.784 0.000 1.235 197 I HN 0.089 nan 8.210 nan 0.000 0.423 198 Q N 4.624 124.213 119.800 -0.352 0.000 2.348 198 Q HA 0.467 4.807 4.340 0.000 0.000 0.271 198 Q C -1.050 175.069 176.000 0.198 0.000 1.067 198 Q CA -1.163 54.543 55.803 -0.162 0.000 0.839 198 Q CB 1.975 30.439 28.738 -0.458 0.000 1.354 198 Q HN 0.522 nan 8.270 nan 0.000 0.447 199 K N -0.132 120.427 120.400 0.266 0.000 2.484 199 K HA 0.214 4.534 4.320 0.000 0.000 0.280 199 K C 0.626 177.216 176.600 -0.017 0.000 1.013 199 K CA 0.691 57.084 56.287 0.177 0.000 1.029 199 K CB 0.047 32.681 32.500 0.223 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.145 110.499 108.800 -0.743 0.000 2.225 200 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 200 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 200 G C -0.669 173.943 174.900 -0.480 0.000 0.988 200 G CA -0.031 44.484 45.100 -0.975 0.000 0.625 200 G HN 0.673 nan 8.290 nan 0.000 0.527 201 W N 1.271 122.369 121.300 -0.336 0.000 2.261 201 W HA 0.617 5.277 4.660 0.000 0.000 0.323 201 W C 0.631 177.052 176.519 -0.163 0.000 1.243 201 W CA -0.785 56.451 57.345 -0.181 0.000 1.210 201 W CB 0.348 29.739 29.460 -0.115 0.000 1.149 201 W HN 0.260 nan 8.180 nan 0.000 0.562 202 N N 2.671 121.389 118.700 0.031 0.000 2.513 202 N HA 0.159 4.899 4.740 0.000 0.000 0.268 202 N C -0.023 175.552 175.510 0.108 0.000 1.180 202 N CA -0.258 52.805 53.050 0.021 0.000 0.948 202 N CB 0.436 38.940 38.487 0.028 0.000 1.083 202 N HN 0.249 nan 8.380 nan 0.000 0.455 203 M N 1.818 121.464 119.600 0.077 0.000 2.245 203 M HA 0.024 4.504 4.480 0.000 0.000 0.344 203 M C 1.409 177.782 176.300 0.121 0.000 1.170 203 M CA -0.143 55.203 55.300 0.076 0.000 1.135 203 M CB 0.874 33.514 32.600 0.067 0.000 1.574 203 M HN 0.702 nan 8.290 nan 0.000 0.452 204 S N 0.680 116.432 115.700 0.087 0.000 2.603 204 S HA 0.078 4.548 4.470 0.000 0.000 0.229 204 S C 0.784 175.451 174.600 0.111 0.000 0.972 204 S CA 0.239 58.499 58.200 0.100 0.000 0.935 204 S CB -0.449 62.779 63.200 0.047 0.000 0.769 204 S HN 0.880 nan 8.310 nan 0.000 0.536 205 G N 0.739 109.619 108.800 0.132 0.000 2.940 205 G HA2 0.497 4.457 3.960 0.000 0.000 0.164 205 G HA3 0.497 4.457 3.960 0.000 0.000 0.164 205 G C -0.645 174.379 174.900 0.207 0.000 1.326 205 G CA -0.587 44.590 45.100 0.129 0.000 1.020 205 G HN 0.287 nan 8.290 nan 0.000 0.586 206 T N 1.014 115.672 114.554 0.175 0.000 2.901 206 T HA 0.190 4.540 4.350 0.000 0.000 0.301 206 T C -0.664 174.251 174.700 0.359 0.000 1.012 206 T CA 0.148 62.368 62.100 0.200 0.000 1.135 206 T CB 0.523 69.461 68.868 0.117 0.000 0.936 206 T HN 0.256 nan 8.240 nan 0.000 0.539 207 W N 1.974 123.297 121.300 0.039 0.000 2.215 207 W HA 0.409 5.069 4.660 0.000 0.000 0.342 207 W C -0.137 176.413 176.519 0.051 0.000 1.237 207 W CA -1.312 56.062 57.345 0.048 0.000 1.283 207 W CB 0.037 29.525 29.460 0.046 0.000 1.131 207 W HN 0.284 nan 8.180 nan 0.000 0.606 208 V N 3.679 123.742 119.914 0.248 0.000 2.585 208 V HA -0.097 4.023 4.120 0.000 0.000 0.296 208 V C 0.233 176.454 176.094 0.212 0.000 1.035 208 V CA -0.311 62.095 62.300 0.176 0.000 1.084 208 V CB -0.274 31.637 31.823 0.148 0.000 0.953 208 V HN 0.302 nan 8.190 nan 0.000 0.483 209 D N 3.343 123.851 120.400 0.180 0.000 2.472 209 D HA 0.025 4.665 4.640 0.000 0.000 0.237 209 D C 1.213 177.666 176.300 0.255 0.000 1.141 209 D CA 0.098 54.220 54.000 0.204 0.000 0.875 209 D CB 0.424 41.339 40.800 0.191 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.497 123.118 120.500 0.203 0.000 2.134 210 R HA -0.177 4.163 4.340 0.000 0.000 0.248 210 R C -0.899 175.507 176.300 0.178 0.000 1.143 210 R CA 1.565 57.770 56.100 0.174 0.000 0.957 210 R CB -0.786 29.591 30.300 0.128 0.000 0.867 210 R HN 0.383 nan 8.270 nan 0.000 0.441 211 P HA -0.107 nan 4.420 nan 0.000 0.225 211 P C 0.205 177.490 177.300 -0.025 0.000 1.148 211 P CA 1.254 64.400 63.100 0.076 0.000 0.779 211 P CB 0.052 31.789 31.700 0.062 0.000 0.780 212 F N -1.506 118.513 119.950 0.114 0.000 2.678 212 F HA 0.201 4.728 4.527 0.000 0.000 0.305 212 F C 1.207 177.138 175.800 0.219 0.000 1.090 212 F CA -0.402 57.692 58.000 0.157 0.000 1.272 212 F CB 0.137 39.229 39.000 0.153 0.000 1.060 212 F HN -0.388 nan 8.300 nan 0.000 0.576 213 R N 2.710 123.385 120.500 0.293 0.000 2.442 213 R HA 0.148 4.488 4.340 0.000 0.000 0.291 213 R C -2.347 174.063 176.300 0.184 0.000 1.069 213 R CA -1.468 54.754 56.100 0.203 0.000 1.022 213 R CB -0.172 30.218 30.300 0.149 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.079 nan 4.420 nan 0.000 0.276 214 P C -0.321 177.027 177.300 0.080 0.000 1.252 214 P CA -0.216 62.964 63.100 0.133 0.000 0.802 214 P CB 1.189 32.882 31.700 -0.012 0.000 1.035 215 A N 1.336 124.209 122.820 0.088 0.000 2.014 215 A HA 0.293 4.613 4.320 0.000 0.000 0.218 215 A C 1.177 178.785 177.584 0.040 0.000 1.163 215 A CA 1.478 53.551 52.037 0.060 0.000 0.652 215 A CB -0.752 18.283 19.000 0.058 0.000 0.808 215 A HN 0.741 nan 8.150 nan 0.000 0.449 216 A N -1.309 121.532 122.820 0.036 0.000 2.413 216 A HA 0.581 4.901 4.320 0.000 0.000 0.307 216 A C -0.164 177.411 177.584 -0.015 0.000 1.087 216 A CA -0.335 51.711 52.037 0.015 0.000 0.750 216 A CB 0.850 19.865 19.000 0.025 0.000 1.296 216 A HN 0.890 nan 8.150 nan 0.000 0.423 217 V N 1.971 121.870 119.914 -0.024 0.000 2.644 217 V HA 0.142 4.262 4.120 0.000 0.000 0.305 217 V C -0.573 175.484 176.094 -0.062 0.000 1.053 217 V CA 0.723 62.997 62.300 -0.043 0.000 1.186 217 V CB 0.558 32.371 31.823 -0.017 0.000 0.895 217 V HN 0.781 nan 8.190 nan 0.000 0.490 218 Q N 4.928 124.660 119.800 -0.112 0.000 2.325 218 Q HA 0.430 4.770 4.340 0.000 0.000 0.270 218 Q C -0.638 175.334 176.000 -0.047 0.000 1.020 218 Q CA -0.243 55.484 55.803 -0.126 0.000 0.785 218 Q CB 1.915 30.456 28.738 -0.328 0.000 1.259 218 Q HN 0.783 nan 8.270 nan 0.000 0.452 219 S N 3.368 119.063 115.700 -0.009 0.000 2.430 219 S HA 0.484 4.954 4.470 0.000 0.000 0.289 219 S C 0.063 174.694 174.600 0.053 0.000 1.143 219 S CA -0.503 57.739 58.200 0.071 0.000 1.067 219 S CB 0.263 63.406 63.200 -0.094 0.000 0.964 219 S HN 0.351 nan 8.310 nan 0.000 0.485 220 L N 3.796 125.117 121.223 0.164 0.000 2.298 220 L HA 0.479 4.819 4.340 0.000 0.000 0.284 220 L C -0.376 176.587 176.870 0.155 0.000 1.013 220 L CA -0.960 53.982 54.840 0.170 0.000 0.824 220 L CB 1.304 43.517 42.059 0.257 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.465 122.381 119.914 0.003 0.000 2.555 221 V HA 0.538 4.658 4.120 0.000 0.000 0.286 221 V C 0.828 176.752 176.094 -0.283 0.000 1.044 221 V CA -0.078 62.112 62.300 -0.184 0.000 1.026 221 V CB 1.063 32.785 31.823 -0.168 0.000 0.981 221 V HN 0.908 nan 8.190 nan 0.000 0.480 222 G N 2.487 110.691 108.800 -0.993 0.000 2.630 222 G HA2 0.583 4.543 3.960 0.000 0.000 0.296 222 G HA3 0.583 4.543 3.960 0.000 0.000 0.296 222 G C -1.488 172.813 174.900 -0.999 0.000 1.285 222 G CA -0.464 43.869 45.100 -1.278 0.000 0.958 222 G HN 0.740 nan 8.290 nan 0.000 0.479 223 H N -0.269 118.493 119.070 -0.513 0.000 2.768 223 H HA 0.485 5.041 4.556 0.000 0.000 0.371 223 H C -1.224 174.058 175.328 -0.076 0.000 1.151 223 H CA -0.616 55.285 56.048 -0.245 0.000 1.165 223 H CB 1.943 31.647 29.762 -0.096 0.000 1.722 223 H HN 0.193 nan 8.280 nan 0.000 0.543 224 F N 2.224 121.889 119.950 -0.476 0.000 2.404 224 F HA 0.321 4.848 4.527 0.000 0.000 0.358 224 F C 0.956 176.544 175.800 -0.355 0.000 1.120 224 F CA -0.418 57.430 58.000 -0.254 0.000 1.144 224 F CB 0.766 39.684 39.000 -0.136 0.000 1.133 224 F HN 0.532 nan 8.300 nan 0.000 0.495 225 A N 2.852 125.745 122.820 0.122 0.000 2.566 225 A HA 0.396 4.716 4.320 0.000 0.000 0.245 225 A C 1.367 179.031 177.584 0.133 0.000 1.056 225 A CA 0.621 52.755 52.037 0.162 0.000 0.757 225 A CB -0.779 18.320 19.000 0.165 0.000 0.979 225 A HN 1.604 nan 8.150 nan 0.000 0.508 226 G N 2.273 111.174 108.800 0.169 0.000 2.148 226 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 226 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 226 G C 0.330 175.301 174.900 0.117 0.000 0.981 226 G CA 0.807 45.986 45.100 0.131 0.000 0.670 226 G HN 0.981 nan 8.290 nan 0.000 0.528 227 R N -0.597 119.979 120.500 0.126 0.000 2.939 227 R HA 0.537 4.877 4.340 0.000 0.000 0.254 227 R C 0.092 176.514 176.300 0.203 0.000 1.123 227 R CA -0.266 55.896 56.100 0.104 0.000 1.020 227 R CB 0.667 30.999 30.300 0.054 0.000 1.206 227 R HN 0.159 nan 8.270 nan 0.000 0.491 228 D N -1.059 119.447 120.400 0.176 0.000 2.368 228 D HA -0.019 4.621 4.640 0.000 0.000 0.218 228 D C 0.060 176.493 176.300 0.222 0.000 1.112 228 D CA -0.156 53.978 54.000 0.224 0.000 0.834 228 D CB 0.157 41.038 40.800 0.135 0.000 0.953 228 D HN 0.466 nan 8.370 nan 0.000 0.505 229 T N -1.888 112.788 114.554 0.203 0.000 2.929 229 T HA 0.667 5.017 4.350 0.000 0.000 0.284 229 T C 0.215 175.089 174.700 0.291 0.000 1.014 229 T CA -0.671 61.585 62.100 0.259 0.000 1.051 229 T CB 1.920 70.953 68.868 0.275 0.000 1.028 229 T HN 0.132 nan 8.240 nan 0.000 0.485 230 S N 0.842 116.701 115.700 0.265 0.000 2.697 230 S HA 0.917 5.387 4.470 0.000 0.000 0.289 230 S C -1.001 173.634 174.600 0.058 0.000 1.149 230 S CA -1.069 57.148 58.200 0.030 0.000 0.850 230 S CB 1.368 64.568 63.200 0.001 0.000 1.151 230 S HN 1.133 nan 8.310 nan 0.000 0.491 231 F N -1.711 118.046 119.950 -0.322 0.000 2.754 231 F HA 0.825 5.352 4.527 0.000 0.000 0.320 231 F C -0.778 174.837 175.800 -0.309 0.000 1.156 231 F CA -0.977 56.791 58.000 -0.387 0.000 0.950 231 F CB 1.220 39.800 39.000 -0.700 0.000 1.388 231 F HN 1.029 nan 8.300 nan 0.000 0.485 232 H N 0.417 119.290 119.070 -0.329 0.000 3.012 232 H HA 0.733 5.289 4.556 0.000 0.000 0.367 232 H C -1.907 173.365 175.328 -0.095 0.000 1.211 232 H CA -1.039 54.854 56.048 -0.258 0.000 1.139 232 H CB 2.195 31.856 29.762 -0.168 0.000 1.838 232 H HN 1.020 nan 8.280 nan 0.000 0.550 233 I N -0.282 120.323 120.570 0.058 0.000 2.740 233 I HA 0.497 4.667 4.170 0.000 0.000 0.303 233 I C -1.170 175.094 176.117 0.244 0.000 1.044 233 I CA -0.848 60.511 61.300 0.097 0.000 1.064 233 I CB 2.264 40.398 38.000 0.223 0.000 1.249 233 I HN 0.287 nan 8.210 nan 0.000 0.433 234 D N 5.001 125.545 120.400 0.241 0.000 2.256 234 D HA 0.513 5.153 4.640 0.000 0.000 0.240 234 D C -0.468 175.874 176.300 0.071 0.000 1.062 234 D CA 0.060 54.181 54.000 0.201 0.000 0.832 234 D CB 2.092 43.066 40.800 0.289 0.000 1.135 234 D HN 0.487 nan 8.370 nan 0.000 0.484 235 I N 3.068 123.629 120.570 -0.014 0.000 2.301 235 I HA 0.131 4.301 4.170 0.000 0.000 0.292 235 I C 0.407 176.455 176.117 -0.115 0.000 1.046 235 I CA -0.602 60.642 61.300 -0.094 0.000 1.282 235 I CB 0.351 38.239 38.000 -0.187 0.000 1.409 235 I HN 0.045 nan 8.210 nan 0.000 0.484 236 N N 8.263 126.893 118.700 -0.116 0.000 2.513 236 N HA 0.196 4.936 4.740 0.000 0.000 0.274 236 N C -1.747 173.714 175.510 -0.082 0.000 1.189 236 N CA -1.483 51.507 53.050 -0.100 0.000 0.975 236 N CB 0.945 39.352 38.487 -0.134 0.000 1.157 236 N HN 0.241 nan 8.380 nan 0.000 0.465 237 P HA -0.134 nan 4.420 nan 0.000 0.218 237 P C 0.753 178.069 177.300 0.026 0.000 1.146 237 P CA 1.225 64.325 63.100 0.001 0.000 0.813 237 P CB 0.135 31.843 31.700 0.014 0.000 0.778 238 N N -1.228 117.474 118.700 0.004 0.000 2.467 238 N HA 0.020 4.760 4.740 0.000 0.000 0.184 238 N C 1.334 176.910 175.510 0.111 0.000 1.106 238 N CA 1.139 54.236 53.050 0.077 0.000 0.892 238 N CB -0.963 37.588 38.487 0.106 0.000 0.969 238 N HN 0.213 nan 8.380 nan 0.000 0.454 239 G N -0.541 108.245 108.800 -0.023 0.000 2.213 239 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 239 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 239 G C 0.135 174.845 174.900 -0.316 0.000 0.991 239 G CA 0.337 45.441 45.100 0.006 0.000 0.629 239 G HN 0.877 nan 8.290 nan 0.000 0.517 240 S N 0.004 115.151 115.700 -0.922 0.000 2.584 240 S HA 0.657 5.127 4.470 0.000 0.000 0.270 240 S C 0.145 174.403 174.600 -0.571 0.000 1.346 240 S CA -0.089 57.256 58.200 -1.423 0.000 1.018 240 S CB 1.448 63.645 63.200 -1.672 0.000 0.899 240 S HN 0.717 nan 8.310 nan 0.000 0.542 241 I N 1.663 121.993 120.570 -0.399 0.000 2.418 241 I HA 0.292 4.462 4.170 0.000 0.000 0.287 241 I C -0.369 175.696 176.117 -0.085 0.000 1.008 241 I CA -0.472 60.749 61.300 -0.131 0.000 1.104 241 I CB 2.174 40.171 38.000 -0.005 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 4.935 119.457 114.554 -0.053 0.000 2.794 242 T HA 0.178 4.528 4.350 0.000 0.000 0.280 242 T C -0.586 173.997 174.700 -0.196 0.000 0.987 242 T CA -0.380 61.637 62.100 -0.140 0.000 0.993 242 T CB 1.225 70.013 68.868 -0.134 0.000 0.939 242 T HN 0.454 nan 8.240 nan 0.000 0.449 243 W N 3.795 124.837 121.300 -0.429 0.000 2.304 243 W HA 0.242 4.902 4.660 0.000 0.000 0.313 243 W C -1.236 174.895 176.519 -0.645 0.000 1.323 243 W CA -0.897 56.226 57.345 -0.370 0.000 1.223 243 W CB 0.548 29.870 29.460 -0.229 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.647 125.417 121.300 -0.885 0.000 2.407 244 W HA 0.273 4.933 4.660 0.000 0.000 0.370 244 W C 0.923 176.966 176.519 -0.793 0.000 0.928 244 W CA -0.491 56.371 57.345 -0.805 0.000 2.005 244 W CB 0.357 29.167 29.460 -1.083 0.000 1.171 244 W HN 0.393 nan 8.180 nan 0.000 0.572 245 G N 0.666 108.777 108.800 -1.149 0.000 2.525 245 G HA2 0.572 4.532 3.960 0.000 0.000 0.287 245 G HA3 0.572 4.532 3.960 0.000 0.000 0.287 245 G C 0.035 175.017 174.900 0.138 0.000 1.350 245 G CA -0.340 44.525 45.100 -0.392 0.000 1.039 245 G HN 0.104 nan 8.290 nan 0.000 0.513 246 A N -0.489 122.529 122.820 0.330 0.000 2.310 246 A HA 0.432 4.752 4.320 0.000 0.000 0.260 246 A C 0.499 178.305 177.584 0.369 0.000 1.112 246 A CA -0.470 51.741 52.037 0.290 0.000 0.804 246 A CB -0.005 19.113 19.000 0.198 0.000 1.081 246 A HN 0.583 nan 8.150 nan 0.000 0.499 247 N N -0.050 118.763 118.700 0.188 0.000 2.492 247 N HA 0.293 5.033 4.740 0.000 0.000 0.262 247 N C -0.609 174.895 175.510 -0.009 0.000 1.202 247 N CA 0.491 53.583 53.050 0.069 0.000 0.926 247 N CB 0.280 38.764 38.487 -0.005 0.000 1.078 247 N HN 0.469 nan 8.380 nan 0.000 0.454 248 I N 1.202 121.693 120.570 -0.132 0.000 2.404 248 I HA 0.183 4.353 4.170 0.000 0.000 0.293 248 I C 0.402 176.394 176.117 -0.209 0.000 0.992 248 I CA -1.068 60.114 61.300 -0.197 0.000 1.149 248 I CB 1.581 39.402 38.000 -0.297 0.000 1.315 248 I HN 0.500 nan 8.210 nan 0.000 0.446 249 D N 5.419 125.715 120.400 -0.174 0.000 2.453 249 D HA 0.146 4.786 4.640 0.000 0.000 0.282 249 D C 0.759 176.962 176.300 -0.161 0.000 1.222 249 D CA -0.339 53.568 54.000 -0.155 0.000 1.079 249 D CB 0.552 41.279 40.800 -0.120 0.000 1.128 249 D HN 0.325 nan 8.370 nan 0.000 0.568 250 K N -1.278 119.042 120.400 -0.133 0.000 2.211 250 K HA -0.037 4.283 4.320 0.000 0.000 0.204 250 K C 0.255 176.787 176.600 -0.113 0.000 1.047 250 K CA 1.009 57.225 56.287 -0.119 0.000 0.935 250 K CB -0.500 31.943 32.500 -0.095 0.000 0.728 250 K HN 0.415 nan 8.250 nan 0.000 0.452 251 T N 3.868 118.354 114.554 -0.113 0.000 2.737 251 T HA 0.173 4.523 4.350 0.000 0.000 0.296 251 T C -2.452 172.174 174.700 -0.123 0.000 0.922 251 T CA -1.418 60.620 62.100 -0.104 0.000 1.079 251 T CB 1.135 69.947 68.868 -0.093 0.000 0.892 251 T HN -0.045 nan 8.240 nan 0.000 0.514 252 P HA 0.310 nan 4.420 nan 0.000 0.271 252 P C -0.610 176.634 177.300 -0.093 0.000 1.216 252 P CA -0.303 62.734 63.100 -0.105 0.000 0.776 252 P CB 0.426 32.083 31.700 -0.071 0.000 0.881 253 I N 1.288 121.799 120.570 -0.098 0.000 2.436 253 I HA 0.468 4.638 4.170 0.000 0.000 0.289 253 I C 0.311 176.486 176.117 0.096 0.000 1.010 253 I CA -1.276 59.986 61.300 -0.062 0.000 1.098 253 I CB 1.871 39.694 38.000 -0.296 0.000 1.266 253 I HN 0.267 nan 8.210 nan 0.000 0.434 254 A N 4.318 127.215 122.820 0.127 0.000 2.524 254 A HA 0.436 4.756 4.320 0.000 0.000 0.250 254 A C 0.435 178.163 177.584 0.239 0.000 1.078 254 A CA 0.040 52.173 52.037 0.161 0.000 0.761 254 A CB -0.279 18.805 19.000 0.140 0.000 1.012 254 A HN 0.752 nan 8.150 nan 0.000 0.500 255 T N 1.975 116.634 114.554 0.176 0.000 2.779 255 T HA 0.782 5.132 4.350 0.000 0.000 0.280 255 T C -0.182 174.630 174.700 0.186 0.000 0.987 255 T CA -0.949 61.237 62.100 0.145 0.000 0.966 255 T CB 1.286 70.107 68.868 -0.079 0.000 0.933 255 T HN 0.672 nan 8.240 nan 0.000 0.442 256 R N 1.200 121.821 120.500 0.202 0.000 2.869 256 R HA 0.926 5.266 4.340 0.000 0.000 0.263 256 R C -0.001 176.417 176.300 0.195 0.000 1.066 256 R CA -0.538 55.639 56.100 0.127 0.000 0.960 256 R CB 1.728 32.083 30.300 0.091 0.000 1.221 256 R HN 1.300 nan 8.270 nan 0.000 0.474 257 G N 0.910 109.765 108.800 0.092 0.000 2.375 257 G HA2 -0.090 3.870 3.960 0.000 0.000 0.663 257 G HA3 -0.090 3.870 3.960 0.000 0.000 0.663 257 G C -1.701 173.183 174.900 -0.027 0.000 1.391 257 G CA -1.027 44.124 45.100 0.084 0.000 0.949 257 G HN 0.374 nan 8.290 nan 0.000 0.646 258 N N -0.289 118.366 118.700 -0.075 0.000 2.400 258 N HA 0.761 5.501 4.740 0.000 0.000 0.288 258 N C 0.318 175.756 175.510 -0.120 0.000 1.024 258 N CA 0.492 53.457 53.050 -0.143 0.000 0.894 258 N CB 1.993 40.420 38.487 -0.100 0.000 1.173 258 N HN 1.123 nan 8.380 nan 0.000 0.487 259 G N -0.243 108.456 108.800 -0.168 0.000 2.591 259 G HA2 0.575 4.535 3.960 0.000 0.000 0.306 259 G HA3 0.575 4.535 3.960 0.000 0.000 0.306 259 G C -1.044 173.811 174.900 -0.075 0.000 1.334 259 G CA -0.389 44.657 45.100 -0.090 0.000 0.981 259 G HN 0.396 nan 8.290 nan 0.000 0.491 260 S N -0.244 115.415 115.700 -0.069 0.000 2.568 260 S HA 0.853 5.323 4.470 0.000 0.000 0.302 260 S C -1.125 173.439 174.600 -0.061 0.000 1.082 260 S CA -0.545 57.578 58.200 -0.127 0.000 1.009 260 S CB 1.365 64.439 63.200 -0.208 0.000 1.069 260 S HN 0.862 nan 8.310 nan 0.000 0.500 261 Y N -0.978 119.184 120.300 -0.230 0.000 2.638 261 Y HA 0.801 5.351 4.550 0.000 0.000 0.335 261 Y C -2.001 173.756 175.900 -0.239 0.000 1.155 261 Y CA -1.722 56.233 58.100 -0.241 0.000 1.046 261 Y CB 0.479 38.892 38.460 -0.079 0.000 1.303 261 Y HN 0.401 nan 8.280 nan 0.000 0.460 262 F N 2.338 122.389 119.950 0.168 0.000 2.420 262 F HA 0.514 5.041 4.527 0.000 0.000 0.342 262 F C 1.011 176.925 175.800 0.190 0.000 1.113 262 F CA -1.146 56.899 58.000 0.075 0.000 1.059 262 F CB 1.410 40.440 39.000 0.051 0.000 1.128 262 F HN 0.605 nan 8.300 nan 0.000 0.475 263 I N 1.208 121.961 120.570 0.304 0.000 2.333 263 I HA -0.115 4.055 4.170 0.000 0.000 0.246 263 I C 0.663 176.881 176.117 0.168 0.000 1.106 263 I CA 0.999 62.446 61.300 0.245 0.000 1.411 263 I CB -0.116 37.959 38.000 0.126 0.000 1.082 263 I HN 0.394 nan 8.210 nan 0.000 0.420 264 K N 1.056 121.524 120.400 0.113 0.000 2.172 264 K HA 0.281 4.601 4.320 0.000 0.000 0.276 264 K C 0.131 176.742 176.600 0.018 0.000 1.013 264 K CA -0.388 55.924 56.287 0.041 0.000 0.913 264 K CB 1.520 34.012 32.500 -0.014 0.000 1.055 264 K HN 0.109 nan 8.250 nan 0.000 0.461 265 S N 0.826 116.533 115.700 0.012 0.000 2.694 265 S HA 0.542 5.012 4.470 0.000 0.000 0.278 265 S C 0.052 174.626 174.600 -0.043 0.000 1.152 265 S CA -1.112 57.086 58.200 -0.003 0.000 1.010 265 S CB 0.978 64.188 63.200 0.017 0.000 1.104 265 S HN 0.625 nan 8.310 nan 0.000 0.547 266 A N -0.050 122.744 122.820 -0.042 0.000 2.451 266 A HA 0.475 4.795 4.320 0.000 0.000 0.266 266 A C 0.798 178.362 177.584 -0.033 0.000 1.119 266 A CA 0.315 52.322 52.037 -0.050 0.000 0.786 266 A CB -2.007 16.968 19.000 -0.042 0.000 1.061 266 A HN 2.390 nan 8.150 nan 0.000 0.503 267 W N 0.000 121.278 121.300 -0.036 0.000 2.388 267 W HA 0.000 4.660 4.660 0.000 0.000 0.303 267 W CA 0.000 57.330 57.345 -0.025 0.000 1.226 267 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535