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_H 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 0.000 174.692 174.700 -0.014 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 I N 3.724 124.271 120.570 -0.038 0.000 2.362 3 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 3 I C -0.086 175.971 176.117 -0.100 0.000 0.994 3 I CA -0.999 60.263 61.300 -0.063 0.000 1.158 3 I CB 1.729 39.671 38.000 -0.097 0.000 1.315 3 I HN 0.331 nan 8.210 nan 0.000 0.451 4 K N 5.696 126.046 120.400 -0.083 0.000 2.316 4 K HA 0.404 4.724 4.320 -0.000 0.000 0.267 4 K C -0.878 175.484 176.600 -0.397 0.000 1.025 4 K CA -0.435 55.739 56.287 -0.188 0.000 0.896 4 K CB 1.078 33.573 32.500 -0.009 0.000 1.124 4 K HN 0.538 nan 8.250 nan 0.000 0.451 5 N N 1.722 120.006 118.700 -0.694 0.000 2.498 5 N HA 0.385 5.125 4.740 -0.000 0.000 0.287 5 N C 0.109 175.084 175.510 -0.891 0.000 1.097 5 N CA -0.305 52.280 53.050 -0.775 0.000 0.973 5 N CB 0.758 38.396 38.487 -1.415 0.000 1.153 5 N HN 0.325 nan 8.380 nan 0.000 0.472 6 F N -0.940 119.091 119.950 0.136 0.000 2.268 6 F HA 0.142 4.669 4.527 -0.000 0.000 0.262 6 F C 1.362 177.238 175.800 0.128 0.000 0.910 6 F CA -0.171 57.914 58.000 0.140 0.000 1.142 6 F CB -0.022 39.015 39.000 0.060 0.000 1.229 6 F HN 0.268 nan 8.300 nan 0.000 0.781 7 T N 2.433 117.041 114.554 0.090 0.000 4.320 7 T HA 0.269 4.619 4.350 -0.000 0.000 0.221 7 T C -0.918 173.406 174.700 -0.626 0.000 0.896 7 T CA 0.571 62.529 62.100 -0.236 0.000 0.928 7 T CB -1.630 67.069 68.868 -0.282 0.000 1.369 7 T HN -0.102 nan 8.240 nan 0.000 0.836 8 F N -0.105 119.902 119.950 0.095 0.000 2.631 8 F HA 0.453 4.980 4.527 -0.000 0.000 0.308 8 F C -0.194 175.831 175.800 0.376 0.000 1.097 8 F CA -2.239 55.856 58.000 0.158 0.000 0.952 8 F CB 1.012 39.982 39.000 -0.050 0.000 1.307 8 F HN 0.060 nan 8.300 nan 0.000 0.450 9 F N 2.005 122.182 119.950 0.378 0.000 2.602 9 F HA 0.227 4.754 4.527 -0.000 0.000 0.385 9 F C 0.220 176.192 175.800 0.286 0.000 1.063 9 F CA -0.188 57.969 58.000 0.263 0.000 1.233 9 F CB 0.130 39.241 39.000 0.185 0.000 1.067 9 F HN 0.262 nan 8.300 nan 0.000 0.564 10 S N 9.136 124.850 115.700 0.023 0.000 2.505 10 S HA 0.255 4.725 4.470 -0.000 0.000 0.280 10 S C -1.730 172.536 174.600 -0.556 0.000 1.197 10 S CA -0.921 57.062 58.200 -0.362 0.000 1.138 10 S CB 1.138 64.219 63.200 -0.200 0.000 1.010 10 S HN 0.471 nan 8.310 nan 0.000 0.480 11 P HA -0.110 nan 4.420 nan 0.000 0.217 11 P C 0.966 178.087 177.300 -0.298 0.000 1.148 11 P CA 1.069 63.673 63.100 -0.827 0.000 0.828 11 P CB 0.169 31.454 31.700 -0.692 0.000 0.783 12 N N -2.034 116.505 118.700 -0.270 0.000 2.230 12 N HA 0.040 4.780 4.740 -0.000 0.000 0.202 12 N C -0.308 175.133 175.510 -0.115 0.000 1.119 12 N CA 0.040 52.997 53.050 -0.155 0.000 0.851 12 N CB -0.356 38.038 38.487 -0.155 0.000 0.990 12 N HN -0.281 nan 8.380 nan 0.000 0.497 13 S N -1.631 113.999 115.700 -0.116 0.000 3.587 13 S HA -0.192 4.278 4.470 -0.000 0.000 0.337 13 S C 0.955 175.509 174.600 -0.076 0.000 1.119 13 S CA 1.317 59.481 58.200 -0.060 0.000 0.976 13 S CB -2.218 60.977 63.200 -0.009 0.000 0.922 13 S HN 0.744 nan 8.310 nan 0.000 0.503 14 T N -3.832 110.638 114.554 -0.141 0.000 2.992 14 T HA 0.270 4.620 4.350 -0.000 0.000 0.255 14 T C 1.109 175.689 174.700 -0.199 0.000 0.938 14 T CA 0.374 62.395 62.100 -0.131 0.000 0.895 14 T CB 0.184 68.983 68.868 -0.115 0.000 1.221 14 T HN 0.215 nan 8.240 nan 0.000 0.512 15 E N 1.919 121.895 120.200 -0.374 0.000 2.006 15 E HA 0.125 4.475 4.350 -0.000 0.000 0.192 15 E C -0.139 176.133 176.600 -0.546 0.000 0.993 15 E CA 1.220 57.214 56.400 -0.676 0.000 0.808 15 E CB -0.224 28.695 29.700 -1.302 0.000 0.764 15 E HN 0.573 nan 8.360 nan 0.000 0.449 16 F N 1.333 121.237 119.950 -0.076 0.000 2.664 16 F HA 0.319 4.846 4.527 -0.000 0.000 0.322 16 F C -2.159 173.647 175.800 0.010 0.000 1.324 16 F CA -3.350 54.591 58.000 -0.097 0.000 1.154 16 F CB -0.187 38.772 39.000 -0.068 0.000 1.236 16 F HN -0.123 nan 8.300 nan 0.000 0.532 17 P HA 0.051 nan 4.420 nan 0.000 0.268 17 P C -0.241 177.246 177.300 0.311 0.000 1.205 17 P CA 0.091 63.298 63.100 0.178 0.000 0.771 17 P CB 2.318 34.087 31.700 0.114 0.000 0.858 18 V N 2.686 122.765 119.914 0.276 0.000 2.364 18 V HA 0.613 4.733 4.120 -0.000 0.000 0.272 18 V C 0.358 176.536 176.094 0.140 0.000 1.036 18 V CA -0.158 62.320 62.300 0.297 0.000 0.880 18 V CB 0.369 32.333 31.823 0.235 0.000 0.991 18 V HN 0.704 nan 8.190 nan 0.000 0.460 19 G N 4.498 113.359 108.800 0.102 0.000 2.539 19 G HA2 0.352 4.312 3.960 -0.000 0.000 0.258 19 G HA3 0.352 4.312 3.960 -0.000 0.000 0.258 19 G C 0.953 175.826 174.900 -0.044 0.000 1.202 19 G CA 0.116 45.235 45.100 0.032 0.000 0.851 19 G HN 1.357 nan 8.290 nan 0.000 0.556 20 S N 0.803 116.498 115.700 -0.008 0.000 2.399 20 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 20 S C 1.982 176.558 174.600 -0.040 0.000 1.022 20 S CA 1.316 59.512 58.200 -0.006 0.000 0.983 20 S CB -0.304 62.918 63.200 0.038 0.000 0.803 20 S HN 0.761 nan 8.310 nan 0.000 0.480 21 N N 2.824 121.495 118.700 -0.048 0.000 2.331 21 N HA -0.092 4.648 4.740 -0.000 0.000 0.180 21 N C 0.993 176.412 175.510 -0.150 0.000 1.019 21 N CA 1.431 54.449 53.050 -0.053 0.000 0.881 21 N CB -1.081 37.395 38.487 -0.019 0.000 0.972 21 N HN 0.617 nan 8.380 nan 0.000 0.435 22 N N 0.702 119.236 118.700 -0.277 0.000 2.171 22 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 22 N C 0.906 176.134 175.510 -0.468 0.000 1.021 22 N CA 1.199 53.933 53.050 -0.526 0.000 0.854 22 N CB -0.076 37.771 38.487 -1.067 0.000 0.994 22 N HN 0.128 nan 8.380 nan 0.000 0.426 23 D N 0.073 120.224 120.400 -0.415 0.000 2.144 23 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 23 D C 2.120 178.022 176.300 -0.663 0.000 0.978 23 D CA 0.839 54.468 54.000 -0.618 0.000 0.833 23 D CB -0.656 39.839 40.800 -0.508 0.000 0.961 23 D HN 0.313 nan 8.370 nan 0.000 0.470 24 G N 0.967 109.610 108.800 -0.262 0.000 2.491 24 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 24 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 24 G C 1.622 176.473 174.900 -0.081 0.000 1.180 24 G CA 0.904 45.968 45.100 -0.060 0.000 0.774 24 G HN 0.275 nan 8.290 nan 0.000 0.562 25 K N -0.290 120.038 120.400 -0.120 0.000 2.057 25 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 25 K C 2.417 178.947 176.600 -0.117 0.000 1.049 25 K CA 1.096 57.325 56.287 -0.096 0.000 0.931 25 K CB -0.343 32.108 32.500 -0.082 0.000 0.714 25 K HN 0.294 nan 8.250 nan 0.000 0.440 26 L N 0.507 121.604 121.223 -0.211 0.000 1.989 26 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 26 L C 2.060 178.902 176.870 -0.047 0.000 1.071 26 L CA 1.821 56.551 54.840 -0.183 0.000 0.749 26 L CB -0.639 41.230 42.059 -0.317 0.000 0.890 26 L HN 0.109 nan 8.230 nan 0.000 0.431 27 Y N -0.435 119.837 120.300 -0.047 0.000 2.181 27 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 27 Y C 2.606 178.475 175.900 -0.052 0.000 1.146 27 Y CA 1.487 59.562 58.100 -0.041 0.000 1.164 27 Y CB -1.035 37.410 38.460 -0.025 0.000 0.982 27 Y HN 0.222 nan 8.280 nan 0.000 0.515 28 M N -1.089 118.559 119.600 0.079 0.000 2.108 28 M HA -0.286 4.194 4.480 -0.000 0.000 0.261 28 M C 2.162 178.447 176.300 -0.025 0.000 1.066 28 M CA 1.868 57.152 55.300 -0.026 0.000 1.107 28 M CB -0.471 32.050 32.600 -0.132 0.000 1.356 28 M HN 0.268 nan 8.290 nan 0.000 0.406 29 M N -0.296 119.296 119.600 -0.014 0.000 2.200 29 M HA -0.146 4.334 4.480 -0.000 0.000 0.265 29 M C 2.044 178.348 176.300 0.007 0.000 1.066 29 M CA 1.330 56.624 55.300 -0.010 0.000 1.127 29 M CB -0.306 32.286 32.600 -0.013 0.000 1.379 29 M HN 0.263 nan 8.290 nan 0.000 0.420 30 L N -1.117 120.126 121.223 0.032 0.000 2.046 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 30 L C 2.533 179.412 176.870 0.015 0.000 1.077 30 L CA 1.348 56.208 54.840 0.034 0.000 0.747 30 L CB -0.768 41.334 42.059 0.072 0.000 0.896 30 L HN 0.293 nan 8.230 nan 0.000 0.432 31 T N -1.159 113.403 114.554 0.012 0.000 3.067 31 T HA 0.125 4.475 4.350 -0.000 0.000 0.257 31 T C 1.057 175.748 174.700 -0.015 0.000 1.105 31 T CA 0.726 62.822 62.100 -0.007 0.000 1.104 31 T CB -0.112 68.748 68.868 -0.014 0.000 0.925 31 T HN 0.597 nan 8.240 nan 0.000 0.498 32 G N 2.751 111.541 108.800 -0.017 0.000 2.326 32 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.286 32 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.286 32 G C -0.099 174.780 174.900 -0.034 0.000 1.096 32 G CA 0.509 45.595 45.100 -0.023 0.000 1.003 32 G HN 0.767 nan 8.290 nan 0.000 0.503 33 M N -0.816 118.752 119.600 -0.053 0.000 2.598 33 M HA 0.824 5.304 4.480 -0.000 0.000 0.317 33 M C -0.181 176.043 176.300 -0.128 0.000 1.179 33 M CA -0.883 54.374 55.300 -0.072 0.000 0.936 33 M CB 1.892 34.453 32.600 -0.066 0.000 1.713 33 M HN 0.147 nan 8.290 nan 0.000 0.460 34 D N 1.053 121.383 120.400 -0.115 0.000 2.588 34 D HA 0.236 4.876 4.640 -0.000 0.000 0.268 34 D C -0.079 176.102 176.300 -0.198 0.000 1.176 34 D CA -0.336 53.568 54.000 -0.161 0.000 1.080 34 D CB 0.177 40.960 40.800 -0.029 0.000 1.186 34 D HN 0.688 nan 8.370 nan 0.000 0.619 35 Y N -1.093 119.228 120.300 0.034 0.000 2.529 35 Y HA 0.205 4.755 4.550 -0.000 0.000 0.290 35 Y C 1.651 177.579 175.900 0.047 0.000 1.177 35 Y CA 0.215 58.340 58.100 0.042 0.000 1.305 35 Y CB 0.073 38.556 38.460 0.038 0.000 1.047 35 Y HN 0.086 nan 8.280 nan 0.000 0.522 36 R N -1.046 119.538 120.500 0.141 0.000 2.427 36 R HA 0.173 4.513 4.340 -0.000 0.000 0.262 36 R C 0.429 176.774 176.300 0.075 0.000 0.943 36 R CA 0.219 56.384 56.100 0.107 0.000 1.081 36 R CB 0.547 30.898 30.300 0.086 0.000 1.166 36 R HN 0.024 nan 8.270 nan 0.000 0.534 37 T N 0.015 114.604 114.554 0.059 0.000 2.804 37 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 37 T C -1.477 173.244 174.700 0.036 0.000 1.099 37 T CA -0.702 61.422 62.100 0.040 0.000 1.011 37 T CB 1.370 70.247 68.868 0.015 0.000 1.291 37 T HN 0.079 nan 8.240 nan 0.000 0.523 38 I N -0.677 119.903 120.570 0.016 0.000 3.279 38 I HA 0.755 4.925 4.170 -0.000 0.000 0.315 38 I C -1.535 174.553 176.117 -0.048 0.000 1.187 38 I CA -1.298 59.993 61.300 -0.016 0.000 0.953 38 I CB 1.894 39.883 38.000 -0.018 0.000 1.279 38 I HN 0.510 nan 8.210 nan 0.000 0.465 39 R N 2.571 123.017 120.500 -0.089 0.000 2.437 39 R HA 0.621 4.961 4.340 -0.000 0.000 0.310 39 R C -0.736 175.459 176.300 -0.174 0.000 0.955 39 R CA -0.628 55.410 56.100 -0.103 0.000 0.851 39 R CB 1.859 32.111 30.300 -0.079 0.000 1.161 39 R HN 0.727 nan 8.270 nan 0.000 0.446 40 R N 2.288 122.681 120.500 -0.178 0.000 2.584 40 R HA 0.416 4.756 4.340 -0.000 0.000 0.276 40 R C -1.530 174.609 176.300 -0.269 0.000 1.046 40 R CA -0.701 55.251 56.100 -0.248 0.000 0.906 40 R CB 1.910 32.092 30.300 -0.197 0.000 1.215 40 R HN 0.485 nan 8.270 nan 0.000 0.449 41 K N 2.313 122.486 120.400 -0.378 0.000 2.581 41 K HA 0.300 4.620 4.320 -0.000 0.000 0.249 41 K C -1.711 174.502 176.600 -0.646 0.000 0.966 41 K CA -0.473 55.454 56.287 -0.600 0.000 0.811 41 K CB 1.322 33.227 32.500 -0.992 0.000 1.223 41 K HN 0.405 nan 8.250 nan 0.000 0.438 42 D N 4.622 124.767 120.400 -0.425 0.000 2.393 42 D HA 0.100 4.740 4.640 -0.000 0.000 0.232 42 D C 0.262 176.402 176.300 -0.266 0.000 1.192 42 D CA -0.085 53.778 54.000 -0.228 0.000 0.882 42 D CB 0.213 40.978 40.800 -0.058 0.000 1.038 42 D HN 0.594 nan 8.370 nan 0.000 0.499 43 W N 1.838 123.148 121.300 0.017 0.000 2.402 43 W HA -0.110 4.550 4.660 -0.000 0.000 0.286 43 W C 1.079 177.608 176.519 0.017 0.000 1.221 43 W CA 0.139 57.492 57.345 0.013 0.000 1.257 43 W CB 0.074 29.542 29.460 0.012 0.000 1.120 43 W HN 0.221 nan 8.180 nan 0.000 0.551 44 S N -1.337 114.485 115.700 0.203 0.000 2.570 44 S HA 0.562 5.032 4.470 -0.000 0.000 0.286 44 S C -0.370 174.276 174.600 0.078 0.000 1.099 44 S CA -1.053 57.220 58.200 0.122 0.000 0.913 44 S CB 1.755 65.025 63.200 0.117 0.000 1.085 44 S HN -0.130 nan 8.310 nan 0.000 0.480 45 S N 3.259 118.986 115.700 0.046 0.000 2.533 45 S HA 0.321 4.791 4.470 -0.000 0.000 0.282 45 S C -2.278 172.328 174.600 0.009 0.000 1.304 45 S CA -0.407 57.806 58.200 0.021 0.000 1.063 45 S CB -0.225 62.977 63.200 0.005 0.000 0.881 45 S HN 0.589 nan 8.310 nan 0.000 0.493 46 P HA 0.196 nan 4.420 nan 0.000 0.269 46 P C -0.958 176.276 177.300 -0.109 0.000 1.215 46 P CA -0.146 62.888 63.100 -0.112 0.000 0.780 46 P CB 0.371 31.909 31.700 -0.271 0.000 0.898 47 L N 2.825 123.977 121.223 -0.118 0.000 2.313 47 L HA 0.406 4.746 4.340 -0.000 0.000 0.283 47 L C 0.116 176.925 176.870 -0.102 0.000 1.013 47 L CA -0.561 54.230 54.840 -0.083 0.000 0.816 47 L CB 1.252 43.284 42.059 -0.046 0.000 1.236 47 L HN 0.286 nan 8.230 nan 0.000 0.419 48 N N 1.220 119.871 118.700 -0.082 0.000 2.426 48 N HA 0.506 5.246 4.740 -0.000 0.000 0.275 48 N C -1.039 174.441 175.510 -0.050 0.000 1.019 48 N CA -0.375 52.630 53.050 -0.076 0.000 0.941 48 N CB 1.595 40.039 38.487 -0.071 0.000 1.123 48 N HN 0.454 nan 8.380 nan 0.000 0.486 49 T N 1.626 116.154 114.554 -0.043 0.000 2.965 49 T HA 0.641 4.991 4.350 -0.000 0.000 0.306 49 T C 0.354 175.040 174.700 -0.024 0.000 0.991 49 T CA -0.086 61.998 62.100 -0.028 0.000 1.001 49 T CB 1.174 70.029 68.868 -0.022 0.000 0.984 49 T HN 0.790 nan 8.240 nan 0.000 0.446 50 A N 3.302 126.110 122.820 -0.020 0.000 5.584 50 A HA -0.196 4.124 4.320 -0.000 0.000 0.303 50 A C 0.394 177.966 177.584 -0.020 0.000 1.923 50 A CA 0.779 52.806 52.037 -0.017 0.000 0.717 50 A CB -1.461 17.532 19.000 -0.011 0.000 1.281 50 A HN 0.804 nan 8.150 nan 0.000 0.379 51 L N 1.686 122.900 121.223 -0.015 0.000 2.796 51 L HA 0.298 4.638 4.340 -0.000 0.000 0.235 51 L C 0.015 176.877 176.870 -0.013 0.000 1.344 51 L CA -0.065 54.767 54.840 -0.015 0.000 1.245 51 L CB -1.012 41.042 42.059 -0.008 0.000 1.556 51 L HN 0.488 nan 8.230 nan 0.000 0.423 52 N N 0.205 118.891 118.700 -0.023 0.000 2.331 52 N HA 0.349 5.089 4.740 -0.000 0.000 0.280 52 N C -1.549 173.927 175.510 -0.057 0.000 1.155 52 N CA -0.401 52.635 53.050 -0.024 0.000 0.822 52 N CB 3.497 41.976 38.487 -0.014 0.000 1.619 52 N HN -0.128 nan 8.380 nan 0.000 0.476 53 V N 1.386 121.253 119.914 -0.079 0.000 2.444 53 V HA 0.305 4.425 4.120 -0.000 0.000 0.294 53 V C -0.650 175.314 176.094 -0.216 0.000 1.022 53 V CA -0.442 61.742 62.300 -0.194 0.000 0.850 53 V CB 1.564 33.212 31.823 -0.291 0.000 0.992 53 V HN 0.686 nan 8.190 nan 0.000 0.426 54 Q N 5.700 125.370 119.800 -0.217 0.000 2.368 54 Q HA 0.390 4.730 4.340 -0.000 0.000 0.256 54 Q C -1.716 174.166 176.000 -0.197 0.000 0.980 54 Q CA -0.620 55.110 55.803 -0.121 0.000 0.887 54 Q CB 0.982 29.695 28.738 -0.042 0.000 1.221 54 Q HN 0.792 nan 8.270 nan 0.000 0.458 55 Y N 3.022 123.366 120.300 0.073 0.000 2.539 55 Y HA 0.023 4.573 4.550 -0.000 0.000 0.352 55 Y C 1.707 177.648 175.900 0.068 0.000 1.004 55 Y CA 0.215 58.363 58.100 0.080 0.000 1.278 55 Y CB 0.958 39.484 38.460 0.111 0.000 1.136 55 Y HN 0.756 nan 8.280 nan 0.000 0.528 56 T N -1.429 113.212 114.554 0.145 0.000 2.770 56 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 56 T C 0.624 175.408 174.700 0.140 0.000 1.039 56 T CA 1.116 63.284 62.100 0.113 0.000 1.142 56 T CB 0.007 68.919 68.868 0.074 0.000 0.868 56 T HN 0.425 nan 8.240 nan 0.000 0.435 57 N N 0.818 119.623 118.700 0.176 0.000 2.827 57 N HA 0.246 4.986 4.740 -0.000 0.000 0.240 57 N C -2.044 173.625 175.510 0.266 0.000 1.352 57 N CA -0.224 52.955 53.050 0.215 0.000 0.760 57 N CB 1.261 39.879 38.487 0.218 0.000 1.426 57 N HN 0.197 nan 8.380 nan 0.000 0.561 58 T N 1.073 115.738 114.554 0.185 0.000 2.812 58 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 58 T C -0.423 174.249 174.700 -0.047 0.000 0.990 58 T CA -0.315 61.811 62.100 0.045 0.000 0.960 58 T CB 1.156 70.030 68.868 0.010 0.000 0.948 58 T HN 0.203 nan 8.240 nan 0.000 0.438 59 S N 2.781 118.443 115.700 -0.064 0.000 2.525 59 S HA 0.705 5.175 4.470 -0.000 0.000 0.290 59 S C -0.332 173.972 174.600 -0.493 0.000 1.152 59 S CA -0.664 57.404 58.200 -0.219 0.000 1.072 59 S CB 0.511 63.853 63.200 0.237 0.000 1.027 59 S HN 0.519 nan 8.310 nan 0.000 0.500 60 I N 2.528 122.560 120.570 -0.897 0.000 2.647 60 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 60 I C -1.100 174.465 176.117 -0.919 0.000 1.078 60 I CA -0.620 60.103 61.300 -0.961 0.000 1.048 60 I CB 1.922 39.169 38.000 -1.256 0.000 1.239 60 I HN 0.448 nan 8.210 nan 0.000 0.421 61 I N 4.819 125.124 120.570 -0.443 0.000 2.382 61 I HA 0.636 4.806 4.170 -0.000 0.000 0.286 61 I C -0.263 175.803 176.117 -0.085 0.000 1.002 61 I CA -0.368 60.824 61.300 -0.181 0.000 1.135 61 I CB 1.723 39.700 38.000 -0.039 0.000 1.288 61 I HN 0.598 nan 8.210 nan 0.000 0.448 62 A N 4.249 127.110 122.820 0.068 0.000 2.353 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.299 62 A C 0.584 178.287 177.584 0.197 0.000 1.089 62 A CA -0.107 52.025 52.037 0.158 0.000 0.736 62 A CB 1.224 20.389 19.000 0.275 0.000 1.195 62 A HN 1.100 nan 8.150 nan 0.000 0.447 63 G N 1.258 110.151 108.800 0.154 0.000 2.249 63 G HA2 0.139 4.099 3.960 -0.000 0.000 0.273 63 G HA3 0.139 4.099 3.960 -0.000 0.000 0.273 63 G C 1.621 176.595 174.900 0.123 0.000 1.036 63 G CA 1.302 46.510 45.100 0.180 0.000 0.824 63 G HN 2.835 nan 8.290 nan 0.000 0.504 64 G N -1.769 107.083 108.800 0.087 0.000 2.168 64 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.263 64 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.263 64 G C 0.471 175.527 174.900 0.261 0.000 0.977 64 G CA 0.868 46.065 45.100 0.161 0.000 0.659 64 G HN 1.059 nan 8.290 nan 0.000 0.533 65 R N -0.331 120.312 120.500 0.238 0.000 2.229 65 R HA 0.477 4.817 4.340 -0.000 0.000 0.328 65 R C -0.534 175.951 176.300 0.309 0.000 1.009 65 R CA -1.034 55.238 56.100 0.288 0.000 0.864 65 R CB 0.791 31.251 30.300 0.268 0.000 1.085 65 R HN 0.326 nan 8.270 nan 0.000 0.453 66 Y N 4.690 125.085 120.300 0.159 0.000 2.313 66 Y HA 0.449 4.999 4.550 -0.000 0.000 0.332 66 Y C -0.761 175.236 175.900 0.161 0.000 1.071 66 Y CA -0.644 57.474 58.100 0.029 0.000 1.169 66 Y CB 0.601 39.043 38.460 -0.030 0.000 1.192 66 Y HN 0.563 nan 8.280 nan 0.000 0.487 67 F N 1.689 121.261 119.950 -0.629 0.000 2.686 67 F HA 0.673 5.200 4.527 -0.000 0.000 0.311 67 F C -1.732 173.697 175.800 -0.618 0.000 1.128 67 F CA -1.311 56.408 58.000 -0.468 0.000 0.946 67 F CB 1.420 40.294 39.000 -0.211 0.000 1.336 67 F HN 0.359 nan 8.300 nan 0.000 0.457 68 E N 2.078 122.189 120.200 -0.147 0.000 2.222 68 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 68 E C -1.489 175.137 176.600 0.044 0.000 0.884 68 E CA -0.905 55.425 56.400 -0.118 0.000 0.764 68 E CB 2.892 32.573 29.700 -0.031 0.000 1.169 68 E HN 0.586 nan 8.360 nan 0.000 0.413 69 L N 4.309 125.550 121.223 0.029 0.000 2.264 69 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 69 L C -0.716 176.226 176.870 0.120 0.000 1.039 69 L CA -0.411 54.482 54.840 0.088 0.000 0.829 69 L CB 0.153 42.246 42.059 0.057 0.000 1.211 69 L HN 0.366 nan 8.230 nan 0.000 0.427 70 L N 4.287 125.575 121.223 0.109 0.000 2.324 70 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 70 L C -0.014 176.914 176.870 0.097 0.000 1.012 70 L CA -0.556 54.344 54.840 0.100 0.000 0.859 70 L CB 0.847 42.951 42.059 0.075 0.000 1.224 70 L HN 0.666 nan 8.230 nan 0.000 0.429 71 N N 1.717 120.481 118.700 0.108 0.000 2.696 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.256 71 N C -0.360 175.211 175.510 0.102 0.000 1.031 71 N CA 0.444 53.549 53.050 0.091 0.000 0.730 71 N CB -0.501 38.024 38.487 0.063 0.000 0.894 71 N HN 0.590 nan 8.380 nan 0.000 0.544 72 E N 0.774 121.064 120.200 0.152 0.000 2.092 72 E HA 0.316 4.666 4.350 -0.000 0.000 0.271 72 E C -0.867 175.854 176.600 0.203 0.000 0.919 72 E CA -0.406 56.094 56.400 0.166 0.000 0.760 72 E CB 0.961 30.770 29.700 0.183 0.000 1.106 72 E HN 0.145 nan 8.360 nan 0.000 0.408 73 T N 3.504 118.138 114.554 0.133 0.000 2.837 73 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 73 T C -0.908 173.866 174.700 0.124 0.000 0.984 73 T CA -0.616 61.546 62.100 0.105 0.000 1.049 73 T CB 1.236 70.137 68.868 0.054 0.000 0.947 73 T HN 0.355 nan 8.240 nan 0.000 0.472 74 V N 2.965 122.955 119.914 0.128 0.000 2.409 74 V HA 0.781 4.901 4.120 -0.000 0.000 0.291 74 V C -0.047 176.087 176.094 0.067 0.000 1.020 74 V CA -0.919 61.456 62.300 0.125 0.000 0.848 74 V CB 0.643 32.586 31.823 0.199 0.000 0.990 74 V HN 1.089 nan 8.190 nan 0.000 0.430 75 A N 7.602 130.454 122.820 0.053 0.000 2.440 75 A HA 0.708 5.028 4.320 -0.000 0.000 0.251 75 A C -0.360 177.242 177.584 0.030 0.000 1.089 75 A CA -0.251 51.805 52.037 0.032 0.000 0.779 75 A CB 0.112 19.129 19.000 0.028 0.000 1.022 75 A HN 0.971 nan 8.150 nan 0.000 0.492 76 L N 1.611 122.843 121.223 0.015 0.000 2.330 76 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 76 L C 0.475 177.349 176.870 0.008 0.000 1.013 76 L CA -0.823 54.023 54.840 0.009 0.000 0.816 76 L CB 1.570 43.624 42.059 -0.008 0.000 1.287 76 L HN 0.772 nan 8.230 nan 0.000 0.435 77 K N 0.647 121.053 120.400 0.010 0.000 2.249 77 K HA 0.407 4.727 4.320 -0.000 0.000 0.280 77 K C 0.080 176.681 176.600 0.001 0.000 1.033 77 K CA -0.369 55.923 56.287 0.010 0.000 0.946 77 K CB 1.229 33.740 32.500 0.019 0.000 1.005 77 K HN 0.771 nan 8.250 nan 0.000 0.469 78 G N 2.412 111.212 108.800 0.000 0.000 2.527 78 G HA2 0.065 4.024 3.960 -0.000 0.000 0.248 78 G HA3 0.065 4.024 3.960 -0.000 0.000 0.248 78 G C -0.564 174.334 174.900 -0.004 0.000 1.231 78 G CA -0.300 44.797 45.100 -0.004 0.000 0.838 78 G HN 0.951 nan 8.290 nan 0.000 0.570 79 D N -1.118 119.277 120.400 -0.008 0.000 2.686 79 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 79 D C 0.271 176.568 176.300 -0.005 0.000 1.160 79 D CA 1.741 55.736 54.000 -0.008 0.000 0.645 79 D CB -0.824 39.974 40.800 -0.003 0.000 1.039 79 D HN 0.372 nan 8.370 nan 0.000 0.423 80 S N -1.358 114.335 115.700 -0.011 0.000 2.607 80 S HA 0.552 5.022 4.470 -0.000 0.000 0.273 80 S C -0.736 173.843 174.600 -0.034 0.000 1.148 80 S CA -0.671 57.525 58.200 -0.007 0.000 0.833 80 S CB 2.172 65.377 63.200 0.008 0.000 1.130 80 S HN -0.059 nan 8.310 nan 0.000 0.470 81 V N 4.421 124.312 119.914 -0.038 0.000 2.334 81 V HA 0.386 4.506 4.120 -0.000 0.000 0.267 81 V C -0.147 175.855 176.094 -0.153 0.000 1.040 81 V CA -0.671 61.546 62.300 -0.138 0.000 0.866 81 V CB 0.574 32.307 31.823 -0.149 0.000 1.019 81 V HN 0.704 nan 8.190 nan 0.000 0.468 82 N N 4.242 122.835 118.700 -0.179 0.000 2.434 82 N HA 0.346 5.086 4.740 -0.000 0.000 0.272 82 N C -1.186 174.189 175.510 -0.225 0.000 1.040 82 N CA -0.363 52.632 53.050 -0.091 0.000 0.956 82 N CB 1.651 40.113 38.487 -0.041 0.000 1.108 82 N HN 0.517 nan 8.380 nan 0.000 0.481 83 Y N 2.254 122.550 120.300 -0.007 0.000 2.454 83 Y HA 0.265 4.815 4.550 -0.000 0.000 0.345 83 Y C 0.442 176.283 175.900 -0.098 0.000 0.970 83 Y CA -0.746 57.309 58.100 -0.075 0.000 1.204 83 Y CB 0.604 39.066 38.460 0.003 0.000 1.122 83 Y HN 0.283 nan 8.280 nan 0.000 0.514 84 I N 4.509 124.963 120.570 -0.193 0.000 2.396 84 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 84 I C -0.033 175.788 176.117 -0.493 0.000 1.056 84 I CA -0.609 60.508 61.300 -0.305 0.000 1.365 84 I CB -0.193 37.535 38.000 -0.453 0.000 1.407 84 I HN 0.581 nan 8.210 nan 0.000 0.509 85 H N 3.484 122.502 119.070 -0.087 0.000 2.569 85 H HA 0.736 5.292 4.556 -0.000 0.000 0.357 85 H C -0.148 175.353 175.328 0.288 0.000 1.153 85 H CA -0.640 55.471 56.048 0.105 0.000 1.193 85 H CB 1.864 31.676 29.762 0.084 0.000 1.602 85 H HN 0.737 nan 8.280 nan 0.000 0.523 86 A N 2.741 125.859 122.820 0.496 0.000 2.288 86 A HA 0.433 4.753 4.320 -0.000 0.000 0.320 86 A C -0.657 177.046 177.584 0.198 0.000 1.217 86 A CA -0.860 51.379 52.037 0.336 0.000 0.840 86 A CB 0.293 19.516 19.000 0.371 0.000 1.179 86 A HN 0.766 nan 8.150 nan 0.000 0.504 87 N N 2.279 121.022 118.700 0.072 0.000 2.372 87 N HA 0.477 5.217 4.740 -0.000 0.000 0.285 87 N C -1.316 174.164 175.510 -0.051 0.000 1.008 87 N CA -0.140 52.926 53.050 0.027 0.000 0.880 87 N CB 1.945 40.441 38.487 0.015 0.000 1.239 87 N HN 0.550 nan 8.380 nan 0.000 0.484 88 I N 1.073 121.626 120.570 -0.029 0.000 2.382 88 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 88 I C -0.412 175.685 176.117 -0.034 0.000 1.002 88 I CA -0.550 60.718 61.300 -0.054 0.000 1.135 88 I CB 1.394 39.380 38.000 -0.024 0.000 1.288 88 I HN 0.258 nan 8.210 nan 0.000 0.448 89 D N 6.941 127.315 120.400 -0.045 0.000 2.454 89 D HA 0.307 4.947 4.640 -0.000 0.000 0.247 89 D C 0.686 176.969 176.300 -0.028 0.000 1.129 89 D CA -0.394 53.587 54.000 -0.032 0.000 0.877 89 D CB 1.402 42.184 40.800 -0.031 0.000 1.082 89 D HN 0.427 nan 8.370 nan 0.000 0.537 90 L N 2.222 123.434 121.223 -0.018 0.000 2.362 90 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 90 L C 2.333 179.199 176.870 -0.008 0.000 1.134 90 L CA 1.358 56.193 54.840 -0.009 0.000 0.807 90 L CB -0.509 41.550 42.059 -0.000 0.000 0.927 90 L HN 0.464 nan 8.230 nan 0.000 0.447 91 T N -4.047 110.501 114.554 -0.011 0.000 2.995 91 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 91 T C 1.263 175.958 174.700 -0.009 0.000 1.091 91 T CA 0.353 62.448 62.100 -0.008 0.000 1.128 91 T CB -0.088 68.774 68.868 -0.009 0.000 0.891 91 T HN 0.119 nan 8.240 nan 0.000 0.492 92 Q N 2.970 122.762 119.800 -0.014 0.000 3.027 92 Q HA 0.176 4.516 4.340 -0.000 0.000 0.260 92 Q C 1.628 177.620 176.000 -0.013 0.000 1.379 92 Q CA 0.329 56.123 55.803 -0.015 0.000 1.038 92 Q CB 0.013 28.737 28.738 -0.023 0.000 1.578 92 Q HN 0.807 nan 8.270 nan 0.000 0.571 93 T N -2.587 111.964 114.554 -0.006 0.000 2.737 93 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 93 T C 1.648 176.348 174.700 -0.000 0.000 1.040 93 T CA 1.446 63.545 62.100 -0.001 0.000 1.142 93 T CB 0.108 68.979 68.868 0.005 0.000 0.861 93 T HN 0.373 nan 8.240 nan 0.000 0.456 94 A N 2.014 124.833 122.820 -0.002 0.000 1.970 94 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 94 A C 1.364 178.944 177.584 -0.007 0.000 1.170 94 A CA 0.548 52.585 52.037 -0.000 0.000 0.645 94 A CB -0.014 18.987 19.000 0.001 0.000 0.816 94 A HN 0.612 nan 8.150 nan 0.000 0.447 95 N N -0.301 118.389 118.700 -0.017 0.000 2.726 95 N HA 0.169 4.909 4.740 -0.000 0.000 0.253 95 N C -2.566 172.912 175.510 -0.053 0.000 1.530 95 N CA -0.748 52.283 53.050 -0.032 0.000 0.772 95 N CB 1.336 39.807 38.487 -0.026 0.000 1.220 95 N HN 0.210 nan 8.380 nan 0.000 0.508 96 P HA 0.004 nan 4.420 nan 0.000 0.233 96 P C 0.341 177.560 177.300 -0.135 0.000 1.167 96 P CA 0.588 63.642 63.100 -0.076 0.000 0.770 96 P CB 0.755 32.423 31.700 -0.054 0.000 0.837 97 V N 0.413 120.206 119.914 -0.202 0.000 2.555 97 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 97 V C 0.215 176.180 176.094 -0.214 0.000 1.038 97 V CA -0.456 61.646 62.300 -0.330 0.000 0.887 97 V CB 1.808 33.187 31.823 -0.741 0.000 0.991 97 V HN 0.183 nan 8.190 nan 0.000 0.434 98 S N 4.421 120.024 115.700 -0.162 0.000 2.579 98 S HA 0.824 5.294 4.470 -0.000 0.000 0.272 98 S C -1.297 173.300 174.600 -0.005 0.000 1.141 98 S CA -0.899 57.262 58.200 -0.065 0.000 0.843 98 S CB 1.716 64.896 63.200 -0.033 0.000 1.122 98 S HN 0.474 nan 8.310 nan 0.000 0.468 99 L N 2.113 123.370 121.223 0.056 0.000 2.334 99 L HA 0.834 5.174 4.340 -0.000 0.000 0.273 99 L C -0.078 176.863 176.870 0.118 0.000 1.013 99 L CA -0.673 54.249 54.840 0.135 0.000 0.816 99 L CB 2.123 44.295 42.059 0.188 0.000 1.278 99 L HN 1.029 nan 8.230 nan 0.000 0.431 100 S N 0.707 116.495 115.700 0.146 0.000 2.564 100 S HA 0.852 5.322 4.470 -0.000 0.000 0.274 100 S C -0.908 173.779 174.600 0.146 0.000 1.124 100 S CA -0.814 57.453 58.200 0.112 0.000 0.869 100 S CB 2.165 65.399 63.200 0.057 0.000 1.105 100 S HN 0.726 nan 8.310 nan 0.000 0.472 101 A N 1.658 124.545 122.820 0.113 0.000 2.273 101 A HA 0.751 5.071 4.320 -0.000 0.000 0.315 101 A C -0.272 177.385 177.584 0.121 0.000 1.256 101 A CA -0.618 51.489 52.037 0.117 0.000 0.851 101 A CB 0.405 19.449 19.000 0.073 0.000 1.172 101 A HN 0.831 nan 8.150 nan 0.000 0.508 102 E N 0.798 121.117 120.200 0.199 0.000 2.299 102 E HA 0.388 4.738 4.350 -0.000 0.000 0.265 102 E C 0.575 177.317 176.600 0.237 0.000 0.911 102 E CA -0.280 56.218 56.400 0.163 0.000 0.789 102 E CB 1.590 31.332 29.700 0.070 0.000 1.246 102 E HN 0.649 nan 8.360 nan 0.000 0.427 103 T N -1.917 112.730 114.554 0.155 0.000 3.072 103 T HA 0.259 4.609 4.350 -0.000 0.000 0.266 103 T C 0.537 175.347 174.700 0.183 0.000 1.127 103 T CA 0.405 62.608 62.100 0.171 0.000 1.107 103 T CB 0.076 68.994 68.868 0.083 0.000 0.910 103 T HN 0.433 nan 8.240 nan 0.000 0.513 104 A N 0.870 123.707 122.820 0.028 0.000 2.593 104 A HA 0.631 4.951 4.320 -0.000 0.000 0.290 104 A C -1.048 176.216 177.584 -0.534 0.000 1.126 104 A CA -0.953 50.853 52.037 -0.385 0.000 0.695 104 A CB 0.842 19.726 19.000 -0.194 0.000 1.290 104 A HN 0.121 nan 8.150 nan 0.000 0.414 105 N N 1.465 119.668 118.700 -0.829 0.000 2.399 105 N HA 0.079 4.819 4.740 -0.000 0.000 0.259 105 N C -0.700 174.797 175.510 -0.022 0.000 1.160 105 N CA 0.022 52.860 53.050 -0.353 0.000 0.946 105 N CB 0.068 38.345 38.487 -0.349 0.000 1.156 105 N HN 0.493 nan 8.380 nan 0.000 0.489 106 N N 1.460 120.329 118.700 0.281 0.000 2.321 106 N HA 0.034 4.774 4.740 -0.000 0.000 0.242 106 N C -0.573 175.013 175.510 0.127 0.000 1.141 106 N CA -0.103 52.995 53.050 0.080 0.000 0.864 106 N CB 0.247 38.653 38.487 -0.134 0.000 1.100 106 N HN 0.303 nan 8.380 nan 0.000 0.510 107 S N 1.949 117.772 115.700 0.205 0.000 2.544 107 S HA -0.031 4.439 4.470 -0.000 0.000 0.290 107 S C 1.374 176.025 174.600 0.086 0.000 1.276 107 S CA -0.158 58.137 58.200 0.158 0.000 1.075 107 S CB 0.339 63.610 63.200 0.118 0.000 0.849 107 S HN 0.529 nan 8.310 nan 0.000 0.494 108 N N 1.615 120.360 118.700 0.075 0.000 2.197 108 N HA 0.151 4.891 4.740 -0.000 0.000 0.201 108 N C 0.974 176.506 175.510 0.037 0.000 1.148 108 N CA 0.409 53.481 53.050 0.038 0.000 0.883 108 N CB -0.320 38.174 38.487 0.013 0.000 1.012 108 N HN 0.776 nan 8.380 nan 0.000 0.507 109 G N 0.274 109.117 108.800 0.072 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 -0.203 174.693 174.900 -0.007 0.000 1.011 109 G CA 0.500 45.658 45.100 0.098 0.000 0.762 109 G HN 0.327 nan 8.290 nan 0.000 0.511 110 V N 1.013 120.882 119.914 -0.075 0.000 2.540 110 V HA 0.127 4.247 4.120 -0.000 0.000 0.297 110 V C 0.900 176.672 176.094 -0.537 0.000 1.024 110 V CA 0.165 62.346 62.300 -0.198 0.000 1.105 110 V CB 1.372 33.125 31.823 -0.116 0.000 0.938 110 V HN 0.411 nan 8.190 nan 0.000 0.482 111 D N 5.204 125.214 120.400 -0.649 0.000 2.455 111 D HA 0.078 4.718 4.640 -0.000 0.000 0.234 111 D C 1.180 177.162 176.300 -0.530 0.000 1.224 111 D CA -0.240 53.136 54.000 -1.039 0.000 0.999 111 D CB 0.445 40.952 40.800 -0.489 0.000 1.072 111 D HN 0.604 nan 8.370 nan 0.000 0.514 112 I N 0.258 120.556 120.570 -0.452 0.000 2.928 112 I HA -0.030 4.140 4.170 -0.000 0.000 0.266 112 I C 1.063 177.165 176.117 -0.026 0.000 1.234 112 I CA 0.287 61.510 61.300 -0.130 0.000 1.483 112 I CB -0.055 37.925 38.000 -0.033 0.000 1.097 112 I HN 0.013 nan 8.210 nan 0.000 0.455 113 N N 1.399 120.121 118.700 0.037 0.000 2.424 113 N HA 0.003 4.743 4.740 -0.000 0.000 0.178 113 N C 0.977 176.510 175.510 0.038 0.000 1.060 113 N CA 0.568 53.666 53.050 0.080 0.000 0.901 113 N CB -0.065 38.518 38.487 0.160 0.000 0.979 113 N HN 0.519 nan 8.380 nan 0.000 0.451 114 N N -0.554 118.152 118.700 0.011 0.000 2.257 114 N HA 0.135 4.875 4.740 -0.000 0.000 0.200 114 N C 0.701 176.202 175.510 -0.016 0.000 1.163 114 N CA 0.239 53.294 53.050 0.007 0.000 0.891 114 N CB 1.831 40.331 38.487 0.021 0.000 1.067 114 N HN 0.086 nan 8.380 nan 0.000 0.497 115 G N -0.508 108.265 108.800 -0.046 0.000 2.921 115 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 115 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 115 G C -0.895 173.975 174.900 -0.050 0.000 1.370 115 G CA -0.145 44.927 45.100 -0.047 0.000 0.847 115 G HN -0.047 nan 8.290 nan 0.000 0.532 116 S N -1.574 114.100 115.700 -0.043 0.000 2.669 116 S HA 0.811 5.281 4.470 -0.000 0.000 0.270 116 S C 0.493 175.062 174.600 -0.051 0.000 1.225 116 S CA 0.721 58.898 58.200 -0.038 0.000 0.991 116 S CB 1.084 64.268 63.200 -0.027 0.000 0.987 116 S HN 2.085 nan 8.310 nan 0.000 0.552 117 G N -0.452 108.322 108.800 -0.043 0.000 2.440 117 G HA2 0.026 3.986 3.960 -0.000 0.000 0.684 117 G HA3 0.026 3.986 3.960 -0.000 0.000 0.684 117 G C -1.557 173.318 174.900 -0.042 0.000 1.309 117 G CA -0.920 44.153 45.100 -0.045 0.000 0.931 117 G HN 0.734 nan 8.290 nan 0.000 0.612 118 V N 0.996 120.888 119.914 -0.036 0.000 2.370 118 V HA 0.574 4.694 4.120 -0.000 0.000 0.279 118 V C 0.537 176.619 176.094 -0.020 0.000 1.029 118 V CA -0.614 61.670 62.300 -0.027 0.000 0.870 118 V CB 1.258 33.067 31.823 -0.024 0.000 0.984 118 V HN 0.987 nan 8.190 nan 0.000 0.451 119 L N 6.713 127.933 121.223 -0.005 0.000 2.290 119 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 119 L C -0.061 176.846 176.870 0.062 0.000 1.078 119 L CA 0.310 55.167 54.840 0.028 0.000 0.815 119 L CB 0.445 42.543 42.059 0.065 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.779 125.229 120.400 0.083 0.000 2.323 120 K HA 0.672 4.992 4.320 -0.000 0.000 0.259 120 K C -1.625 175.104 176.600 0.215 0.000 0.947 120 K CA -0.741 55.626 56.287 0.135 0.000 0.819 120 K CB 2.496 35.036 32.500 0.066 0.000 1.109 120 K HN 0.447 nan 8.250 nan 0.000 0.429 121 V N 3.651 123.735 119.914 0.282 0.000 2.612 121 V HA 0.203 4.323 4.120 -0.000 0.000 0.301 121 V C -0.987 175.235 176.094 0.213 0.000 1.059 121 V CA -0.815 61.631 62.300 0.243 0.000 0.886 121 V CB 1.443 33.386 31.823 0.199 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.138 126.437 119.300 -0.002 0.000 2.585 122 C HA 0.519 4.979 4.460 -0.000 0.000 0.406 122 C C 1.148 176.129 174.990 -0.015 0.000 1.312 122 C CA 0.231 59.058 59.018 -0.318 0.000 1.924 122 C CB -0.563 26.893 27.740 -0.473 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.709 121.595 119.950 -0.107 0.000 2.789 123 F HA 0.535 5.062 4.527 -0.000 0.000 0.320 123 F C -0.032 175.742 175.800 -0.044 0.000 1.079 123 F CA -0.358 57.604 58.000 -0.064 0.000 1.205 123 F CB -0.015 38.942 39.000 -0.072 0.000 1.046 123 F HN 0.351 nan 8.300 nan 0.000 0.586 124 D N 0.850 120.948 120.400 -0.504 0.000 2.756 124 D HA 0.529 5.169 4.640 -0.000 0.000 0.226 124 D C -1.177 174.957 176.300 -0.277 0.000 1.186 124 D CA -0.239 53.575 54.000 -0.310 0.000 0.845 124 D CB 3.011 43.612 40.800 -0.331 0.000 1.610 124 D HN 0.091 nan 8.370 nan 0.000 0.465 125 I N 1.723 122.167 120.570 -0.209 0.000 2.411 125 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 125 I C -0.651 175.327 176.117 -0.232 0.000 1.012 125 I CA -0.862 60.251 61.300 -0.311 0.000 1.119 125 I CB 1.818 39.613 38.000 -0.343 0.000 1.261 125 I HN -0.056 nan 8.210 nan 0.000 0.448 126 V N 4.942 124.719 119.914 -0.229 0.000 2.350 126 V HA 0.349 4.469 4.120 -0.000 0.000 0.285 126 V C 0.198 176.202 176.094 -0.149 0.000 1.014 126 V CA -0.431 61.779 62.300 -0.151 0.000 0.831 126 V CB 1.582 33.341 31.823 -0.107 0.000 1.000 126 V HN 0.686 nan 8.190 nan 0.000 0.433 127 T N 3.975 118.455 114.554 -0.124 0.000 2.845 127 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 127 T C 0.324 174.983 174.700 -0.068 0.000 0.980 127 T CA -0.345 61.695 62.100 -0.100 0.000 1.071 127 T CB 1.277 70.090 68.868 -0.091 0.000 0.941 127 T HN 0.882 nan 8.240 nan 0.000 0.487 128 T N -0.557 113.965 114.554 -0.054 0.000 2.924 128 T HA 0.747 5.097 4.350 -0.000 0.000 0.291 128 T C 0.420 175.103 174.700 -0.029 0.000 1.045 128 T CA -0.895 61.181 62.100 -0.039 0.000 1.015 128 T CB 1.643 70.491 68.868 -0.033 0.000 1.103 128 T HN 0.555 nan 8.240 nan 0.000 0.496 129 S N 0.469 116.154 115.700 -0.024 0.000 2.590 129 S HA 0.606 5.076 4.470 -0.000 0.000 0.282 129 S C 1.691 176.283 174.600 -0.014 0.000 1.136 129 S CA -0.230 57.960 58.200 -0.017 0.000 1.030 129 S CB 0.052 63.242 63.200 -0.016 0.000 1.195 129 S HN 1.155 nan 8.310 nan 0.000 0.506 130 G N -0.333 108.461 108.800 -0.010 0.000 2.572 130 G HA2 0.094 4.054 3.960 -0.000 0.000 0.216 130 G HA3 0.094 4.054 3.960 -0.000 0.000 0.216 130 G C 1.174 176.069 174.900 -0.008 0.000 1.133 130 G CA 0.999 46.094 45.100 -0.008 0.000 0.791 130 G HN 0.936 nan 8.290 nan 0.000 0.538 131 T N -4.012 110.536 114.554 -0.011 0.000 2.969 131 T HA 0.528 4.878 4.350 -0.000 0.000 0.250 131 T C 0.946 175.638 174.700 -0.014 0.000 1.021 131 T CA 0.962 63.055 62.100 -0.011 0.000 1.003 131 T CB 1.132 69.994 68.868 -0.010 0.000 1.040 131 T HN 0.639 nan 8.240 nan 0.000 0.492 132 G N 0.586 109.375 108.800 -0.018 0.000 2.427 132 G HA2 0.471 4.431 3.960 -0.000 0.000 0.306 132 G HA3 0.471 4.431 3.960 -0.000 0.000 0.306 132 G C -1.761 173.121 174.900 -0.030 0.000 1.280 132 G CA -0.407 44.679 45.100 -0.024 0.000 0.837 132 G HN 0.232 nan 8.290 nan 0.000 0.482 133 V N 1.354 121.246 119.914 -0.037 0.000 2.508 133 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 133 V C 1.702 177.772 176.094 -0.041 0.000 1.041 133 V CA 0.917 63.190 62.300 -0.045 0.000 1.016 133 V CB 0.793 32.581 31.823 -0.057 0.000 0.984 133 V HN 1.122 nan 8.190 nan 0.000 0.478 134 T N 0.070 114.599 114.554 -0.042 0.000 3.039 134 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 134 T C 0.636 175.312 174.700 -0.040 0.000 1.052 134 T CA 0.540 62.618 62.100 -0.036 0.000 1.125 134 T CB 0.303 69.151 68.868 -0.032 0.000 0.908 134 T HN 0.839 nan 8.240 nan 0.000 0.473 135 S N -0.225 115.445 115.700 -0.050 0.000 2.565 135 S HA 0.629 5.099 4.470 -0.000 0.000 0.269 135 S C -1.378 173.183 174.600 -0.065 0.000 1.153 135 S CA -0.801 57.368 58.200 -0.052 0.000 0.835 135 S CB 1.911 65.082 63.200 -0.048 0.000 1.122 135 S HN 0.222 nan 8.310 nan 0.000 0.462 136 T N 1.570 116.088 114.554 -0.059 0.000 2.921 136 T HA 0.652 5.002 4.350 -0.000 0.000 0.297 136 T C -1.277 173.392 174.700 -0.052 0.000 1.013 136 T CA -0.739 61.323 62.100 -0.063 0.000 0.990 136 T CB 1.658 70.495 68.868 -0.052 0.000 1.023 136 T HN 0.763 nan 8.240 nan 0.000 0.447 137 K N 3.595 123.958 120.400 -0.062 0.000 2.471 137 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 137 K C -2.808 173.770 176.600 -0.037 0.000 0.938 137 K CA -2.246 54.014 56.287 -0.046 0.000 0.796 137 K CB 1.866 34.334 32.500 -0.053 0.000 1.161 137 K HN 0.258 nan 8.250 nan 0.000 0.425 138 P HA 0.150 nan 4.420 nan 0.000 0.276 138 P C -0.241 177.064 177.300 0.009 0.000 1.244 138 P CA -0.558 62.549 63.100 0.013 0.000 0.801 138 P CB 0.768 32.483 31.700 0.026 0.000 1.006 139 I N 1.448 122.033 120.570 0.026 0.000 2.575 139 I HA 0.063 4.233 4.170 -0.000 0.000 0.285 139 I C 1.125 177.259 176.117 0.028 0.000 1.085 139 I CA -0.560 60.758 61.300 0.030 0.000 1.403 139 I CB 1.144 39.169 38.000 0.042 0.000 1.409 139 I HN 0.122 nan 8.210 nan 0.000 0.557 140 V N 7.204 127.130 119.914 0.020 0.000 2.673 140 V HA -0.059 4.061 4.120 -0.000 0.000 0.303 140 V C 0.377 176.477 176.094 0.010 0.000 1.046 140 V CA 0.055 62.361 62.300 0.011 0.000 1.126 140 V CB 0.567 32.396 31.823 0.010 0.000 0.934 140 V HN 0.744 nan 8.190 nan 0.000 0.487 141 Q N 4.588 124.386 119.800 -0.003 0.000 2.390 141 Q HA 0.331 4.671 4.340 -0.000 0.000 0.249 141 Q C -0.308 175.686 176.000 -0.010 0.000 0.996 141 Q CA -0.233 55.563 55.803 -0.010 0.000 0.899 141 Q CB 1.173 29.894 28.738 -0.027 0.000 1.216 141 Q HN 0.801 nan 8.270 nan 0.000 0.465 142 T N 1.590 116.140 114.554 -0.006 0.000 2.817 142 T HA 0.264 4.614 4.350 -0.000 0.000 0.293 142 T C 0.016 174.708 174.700 -0.013 0.000 0.964 142 T CA -0.348 61.748 62.100 -0.006 0.000 1.085 142 T CB 0.901 69.769 68.868 0.001 0.000 0.921 142 T HN 0.295 nan 8.240 nan 0.000 0.502 143 S N 2.656 118.348 115.700 -0.013 0.000 2.498 143 S HA 0.365 4.835 4.470 -0.000 0.000 0.324 143 S C 0.136 174.729 174.600 -0.011 0.000 1.071 143 S CA -0.745 57.447 58.200 -0.015 0.000 1.113 143 S CB 0.789 63.980 63.200 -0.015 0.000 0.976 143 S HN 0.666 nan 8.310 nan 0.000 0.462 144 T N 5.305 119.852 114.554 -0.012 0.000 2.762 144 T HA 0.465 4.815 4.350 -0.000 0.000 0.303 144 T C -0.101 174.594 174.700 -0.008 0.000 0.977 144 T CA -0.263 61.832 62.100 -0.009 0.000 0.961 144 T CB -0.181 68.682 68.868 -0.008 0.000 0.944 144 T HN 0.360 nan 8.240 nan 0.000 0.481 145 L N 2.143 123.363 121.223 -0.006 0.000 2.303 145 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 145 L C 0.966 177.834 176.870 -0.003 0.000 1.011 145 L CA -0.983 53.854 54.840 -0.006 0.000 0.818 145 L CB 1.617 43.672 42.059 -0.007 0.000 1.326 145 L HN 0.394 nan 8.230 nan 0.000 0.435 146 D N -0.354 120.044 120.400 -0.003 0.000 2.799 146 D HA 0.042 4.682 4.640 -0.000 0.000 0.267 146 D C 0.123 176.422 176.300 -0.003 0.000 1.468 146 D CA 0.442 54.441 54.000 -0.002 0.000 1.077 146 D CB 0.701 41.501 40.800 -0.000 0.000 1.065 146 D HN 0.310 nan 8.370 nan 0.000 0.359 147 S N -0.117 115.581 115.700 -0.003 0.000 2.478 147 S HA 0.617 5.087 4.470 -0.000 0.000 0.312 147 S C -0.577 174.020 174.600 -0.006 0.000 1.094 147 S CA -0.662 57.535 58.200 -0.004 0.000 1.081 147 S CB 0.171 63.368 63.200 -0.004 0.000 1.007 147 S HN 0.192 nan 8.310 nan 0.000 0.475 148 I N 3.522 124.088 120.570 -0.007 0.000 2.441 148 I HA 0.392 4.562 4.170 -0.000 0.000 0.295 148 I C -0.009 176.102 176.117 -0.009 0.000 0.994 148 I CA -0.532 60.764 61.300 -0.008 0.000 1.144 148 I CB 2.105 40.100 38.000 -0.009 0.000 1.314 148 I HN 0.562 nan 8.210 nan 0.000 0.445 149 S N 6.120 121.815 115.700 -0.009 0.000 2.474 149 S HA 0.647 5.117 4.470 -0.000 0.000 0.321 149 S C -1.051 173.543 174.600 -0.010 0.000 1.080 149 S CA -0.482 57.712 58.200 -0.010 0.000 1.106 149 S CB 1.132 64.327 63.200 -0.009 0.000 0.984 149 S HN 0.429 nan 8.310 nan 0.000 0.464 150 V N 5.264 125.171 119.914 -0.011 0.000 2.962 150 V HA 0.547 4.667 4.120 -0.000 0.000 0.313 150 V C -0.116 175.970 176.094 -0.012 0.000 1.099 150 V CA -0.703 61.590 62.300 -0.011 0.000 0.971 150 V CB 2.285 34.102 31.823 -0.011 0.000 1.028 150 V HN 0.980 nan 8.190 nan 0.000 0.430 151 N N 1.972 120.665 118.700 -0.011 0.000 2.245 151 N HA 0.164 4.904 4.740 -0.000 0.000 0.185 151 N C -0.223 175.279 175.510 -0.012 0.000 1.036 151 N CA 0.851 53.894 53.050 -0.012 0.000 0.857 151 N CB 0.244 38.724 38.487 -0.010 0.000 1.015 151 N HN 0.728 nan 8.380 nan 0.000 0.436 152 D N -0.116 120.278 120.400 -0.011 0.000 2.732 152 D HA 0.324 4.964 4.640 -0.000 0.000 0.229 152 D C -0.746 175.548 176.300 -0.010 0.000 1.152 152 D CA -0.299 53.695 54.000 -0.010 0.000 0.854 152 D CB 2.955 43.750 40.800 -0.009 0.000 1.590 152 D HN -0.055 nan 8.370 nan 0.000 0.468 153 M N 0.776 120.370 119.600 -0.010 0.000 2.446 153 M HA 0.323 4.803 4.480 -0.000 0.000 0.294 153 M C -1.716 174.579 176.300 -0.008 0.000 1.158 153 M CA -0.257 55.037 55.300 -0.009 0.000 0.899 153 M CB 2.414 35.008 32.600 -0.010 0.000 1.687 153 M HN 0.156 nan 8.290 nan 0.000 0.455 154 T N 3.415 117.964 114.554 -0.008 0.000 2.809 154 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 154 T C -1.004 173.691 174.700 -0.008 0.000 0.992 154 T CA -0.519 61.576 62.100 -0.007 0.000 0.957 154 T CB 1.446 70.310 68.868 -0.007 0.000 0.942 154 T HN 0.447 nan 8.240 nan 0.000 0.439 155 V N 3.503 123.413 119.914 -0.007 0.000 2.370 155 V HA 0.321 4.441 4.120 -0.000 0.000 0.283 155 V C 1.246 177.337 176.094 -0.006 0.000 1.023 155 V CA -0.457 61.840 62.300 -0.006 0.000 0.857 155 V CB 1.436 33.256 31.823 -0.005 0.000 0.985 155 V HN 1.083 nan 8.190 nan 0.000 0.443 156 S N 3.050 118.746 115.700 -0.006 0.000 2.470 156 S HA 0.146 4.616 4.470 -0.000 0.000 0.222 156 S C 1.245 175.842 174.600 -0.005 0.000 1.024 156 S CA 0.490 58.686 58.200 -0.006 0.000 0.931 156 S CB 0.332 63.527 63.200 -0.008 0.000 0.791 156 S HN 0.803 nan 8.310 nan 0.000 0.513 157 G N 0.980 109.777 108.800 -0.005 0.000 3.226 157 G HA2 0.615 4.575 3.960 -0.000 0.000 0.190 157 G HA3 0.615 4.575 3.960 -0.000 0.000 0.190 157 G C -0.402 174.497 174.900 -0.002 0.000 1.988 157 G CA -0.141 44.957 45.100 -0.003 0.000 0.859 157 G HN 0.464 nan 8.290 nan 0.000 0.631 158 S N -1.149 114.550 115.700 -0.001 0.000 2.579 158 S HA 0.563 5.033 4.470 -0.000 0.000 0.272 158 S C -1.145 173.454 174.600 -0.001 0.000 1.141 158 S CA -0.403 57.796 58.200 -0.001 0.000 0.843 158 S CB 1.848 65.049 63.200 0.001 0.000 1.122 158 S HN 0.375 nan 8.310 nan 0.000 0.468 159 I N 1.923 122.492 120.570 -0.001 0.000 2.354 159 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 159 I C -0.696 175.421 176.117 -0.000 0.000 0.989 159 I CA -0.465 60.834 61.300 -0.001 0.000 1.188 159 I CB 1.393 39.391 38.000 -0.002 0.000 1.342 159 I HN 0.547 nan 8.210 nan 0.000 0.457 160 D N 6.654 127.054 120.400 0.000 0.000 2.317 160 D HA 0.437 5.077 4.640 -0.000 0.000 0.234 160 D C -0.570 175.730 176.300 -0.000 0.000 1.112 160 D CA -0.351 53.650 54.000 0.001 0.000 0.840 160 D CB 1.193 41.994 40.800 0.003 0.000 1.078 160 D HN 0.311 nan 8.370 nan 0.000 0.486 161 V N 1.725 121.639 119.914 -0.001 0.000 2.881 161 V HA 0.779 4.899 4.120 -0.000 0.000 0.316 161 V C -2.402 173.690 176.094 -0.003 0.000 1.070 161 V CA -2.116 60.182 62.300 -0.004 0.000 0.976 161 V CB 1.112 32.932 31.823 -0.006 0.000 1.038 161 V HN 0.426 nan 8.190 nan 0.000 0.446 162 P HA 0.393 nan 4.420 nan 0.000 0.268 162 P C -0.954 176.341 177.300 -0.007 0.000 1.205 162 P CA -0.017 63.080 63.100 -0.005 0.000 0.771 162 P CB 0.788 32.481 31.700 -0.011 0.000 0.858 163 V N 3.435 123.352 119.914 0.005 0.000 2.588 163 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 163 V C -0.314 175.804 176.094 0.040 0.000 1.042 163 V CA -0.508 61.802 62.300 0.017 0.000 0.877 163 V CB 1.795 33.633 31.823 0.026 0.000 0.996 163 V HN 0.418 nan 8.190 nan 0.000 0.425 164 Q N 1.943 121.781 119.800 0.064 0.000 2.375 164 Q HA 0.757 5.097 4.340 -0.000 0.000 0.271 164 Q C -0.280 175.920 176.000 0.334 0.000 1.074 164 Q CA -0.456 55.442 55.803 0.159 0.000 0.808 164 Q CB 2.437 31.228 28.738 0.088 0.000 1.327 164 Q HN 0.999 nan 8.270 nan 0.000 0.441 165 T N -0.737 114.000 114.554 0.306 0.000 2.908 165 T HA 0.849 5.199 4.350 -0.000 0.000 0.290 165 T C -1.244 173.470 174.700 0.023 0.000 1.034 165 T CA -0.869 61.349 62.100 0.196 0.000 1.010 165 T CB 1.264 70.185 68.868 0.089 0.000 1.068 165 T HN 0.411 nan 8.240 nan 0.000 0.481 166 L N 1.057 122.128 121.223 -0.254 0.000 2.526 166 L HA 0.663 5.003 4.340 -0.000 0.000 0.263 166 L C -0.962 175.764 176.870 -0.241 0.000 0.943 166 L CA -0.144 54.461 54.840 -0.392 0.000 0.859 166 L CB 2.479 43.935 42.059 -1.004 0.000 1.313 166 L HN 0.933 nan 8.230 nan 0.000 0.406 167 T N 4.022 118.502 114.554 -0.123 0.000 2.771 167 T HA 0.679 5.029 4.350 -0.000 0.000 0.281 167 T C -0.790 173.892 174.700 -0.030 0.000 0.982 167 T CA -0.363 61.709 62.100 -0.048 0.000 0.978 167 T CB 1.361 70.220 68.868 -0.015 0.000 0.930 167 T HN 0.364 nan 8.240 nan 0.000 0.447 168 V N 3.808 123.727 119.914 0.008 0.000 2.409 168 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 168 V C 0.046 176.187 176.094 0.078 0.000 1.020 168 V CA -0.886 61.439 62.300 0.042 0.000 0.848 168 V CB 1.699 33.554 31.823 0.053 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.555 123.798 120.200 0.072 0.000 1.932 169 E HA 0.306 4.656 4.350 -0.000 0.000 0.259 169 E C 1.119 177.774 176.600 0.091 0.000 1.099 169 E CA -0.113 56.332 56.400 0.075 0.000 0.970 169 E CB 1.317 31.049 29.700 0.052 0.000 1.143 169 E HN 0.787 nan 8.360 nan 0.000 0.441 170 A N 2.372 125.257 122.820 0.109 0.000 2.125 170 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 170 A C 1.155 178.797 177.584 0.098 0.000 1.156 170 A CA 1.122 53.231 52.037 0.121 0.000 0.671 170 A CB -0.281 18.804 19.000 0.142 0.000 0.794 170 A HN 0.675 nan 8.150 nan 0.000 0.459 171 G N -1.709 107.128 108.800 0.061 0.000 2.619 171 G HA2 0.019 3.979 3.960 -0.000 0.000 0.686 171 G HA3 0.019 3.979 3.960 -0.000 0.000 0.686 171 G C -0.036 174.844 174.900 -0.032 0.000 1.256 171 G CA -0.223 44.892 45.100 0.025 0.000 0.826 171 G HN 0.838 nan 8.290 nan 0.000 0.619 172 N N -0.870 117.788 118.700 -0.071 0.000 2.753 172 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 172 N C 1.669 177.095 175.510 -0.140 0.000 1.097 172 N CA 2.632 55.596 53.050 -0.145 0.000 0.786 172 N CB -1.138 37.200 38.487 -0.248 0.000 1.137 172 N HN 2.700 nan 8.380 nan 0.000 0.566 173 G N -0.476 108.281 108.800 -0.072 0.000 2.195 173 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 173 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 173 G C -0.062 174.833 174.900 -0.009 0.000 0.984 173 G CA 0.351 45.425 45.100 -0.043 0.000 0.633 173 G HN 0.418 nan 8.290 nan 0.000 0.525 174 L N 1.307 122.521 121.223 -0.015 0.000 2.367 174 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 174 L C 0.247 177.194 176.870 0.129 0.000 1.129 174 L CA -0.048 54.823 54.840 0.053 0.000 0.839 174 L CB 1.323 43.405 42.059 0.037 0.000 1.133 174 L HN 0.358 nan 8.230 nan 0.000 0.453 175 Q N 5.349 125.272 119.800 0.205 0.000 2.321 175 Q HA 0.525 4.865 4.340 -0.000 0.000 0.270 175 Q C -1.938 174.244 176.000 0.303 0.000 1.032 175 Q CA -0.696 55.242 55.803 0.225 0.000 0.784 175 Q CB 1.418 30.285 28.738 0.215 0.000 1.264 175 Q HN 0.730 nan 8.270 nan 0.000 0.448 176 L N 2.879 124.240 121.223 0.230 0.000 2.307 176 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 176 L C -0.318 176.625 176.870 0.121 0.000 1.023 176 L CA -0.821 54.123 54.840 0.175 0.000 0.810 176 L CB 1.753 43.889 42.059 0.128 0.000 1.231 176 L HN 0.549 nan 8.230 nan 0.000 0.423 177 Q N 4.222 124.098 119.800 0.126 0.000 2.381 177 Q HA 0.443 4.783 4.340 -0.000 0.000 0.263 177 Q C -1.564 174.451 176.000 0.025 0.000 1.030 177 Q CA -0.735 55.126 55.803 0.097 0.000 0.772 177 Q CB 1.628 30.496 28.738 0.217 0.000 1.232 177 Q HN 0.528 nan 8.270 nan 0.000 0.476 178 L N 2.688 123.886 121.223 -0.043 0.000 2.295 178 L HA 0.520 4.860 4.340 -0.000 0.000 0.285 178 L C 0.179 177.106 176.870 0.095 0.000 1.035 178 L CA -0.179 54.656 54.840 -0.007 0.000 0.806 178 L CB 1.861 43.884 42.059 -0.060 0.000 1.214 178 L HN 0.373 nan 8.230 nan 0.000 0.426 179 T N 2.757 117.395 114.554 0.141 0.000 2.815 179 T HA 0.365 4.715 4.350 -0.000 0.000 0.289 179 T C -0.467 174.314 174.700 0.135 0.000 1.000 179 T CA -0.712 61.484 62.100 0.161 0.000 0.958 179 T CB 1.129 70.039 68.868 0.071 0.000 0.944 179 T HN 0.417 nan 8.240 nan 0.000 0.442 180 K N 3.351 123.842 120.400 0.153 0.000 2.274 180 K HA 0.466 4.786 4.320 -0.000 0.000 0.262 180 K C -0.784 175.778 176.600 -0.062 0.000 0.961 180 K CA -0.743 55.506 56.287 -0.063 0.000 0.833 180 K CB 0.722 32.993 32.500 -0.381 0.000 1.102 180 K HN 0.420 nan 8.250 nan 0.000 0.436 181 K N 2.933 123.296 120.400 -0.063 0.000 2.324 181 K HA 0.168 4.488 4.320 -0.000 0.000 0.253 181 K C -0.228 176.350 176.600 -0.038 0.000 0.932 181 K CA -0.859 55.406 56.287 -0.037 0.000 0.799 181 K CB 1.422 33.912 32.500 -0.018 0.000 1.154 181 K HN 0.798 nan 8.250 nan 0.000 0.425 182 N N 1.840 120.521 118.700 -0.033 0.000 2.753 182 N HA -0.267 4.473 4.740 -0.000 0.000 0.251 182 N C -0.225 175.257 175.510 -0.046 0.000 1.097 182 N CA 1.366 54.398 53.050 -0.030 0.000 0.786 182 N CB -1.044 37.434 38.487 -0.015 0.000 1.137 182 N HN 0.930 nan 8.380 nan 0.000 0.566 183 N N -1.626 117.028 118.700 -0.077 0.000 2.800 183 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 183 N C 0.027 175.486 175.510 -0.084 0.000 1.078 183 N CA 1.852 54.838 53.050 -0.107 0.000 0.804 183 N CB -1.187 37.252 38.487 -0.080 0.000 1.135 183 N HN 0.786 nan 8.380 nan 0.000 0.565 184 D N -1.439 118.929 120.400 -0.054 0.000 2.954 184 D HA 0.182 4.822 4.640 -0.000 0.000 0.266 184 D C -0.149 176.180 176.300 0.049 0.000 1.277 184 D CA -0.005 54.002 54.000 0.011 0.000 1.130 184 D CB -0.115 40.701 40.800 0.027 0.000 1.440 184 D HN 0.123 nan 8.370 nan 0.000 0.427 185 L N 2.620 123.874 121.223 0.051 0.000 2.313 185 L HA 0.483 4.823 4.340 -0.000 0.000 0.282 185 L C -1.061 175.701 176.870 -0.179 0.000 1.092 185 L CA -0.196 54.636 54.840 -0.014 0.000 0.831 185 L CB 1.144 43.224 42.059 0.036 0.000 1.159 185 L HN -0.075 nan 8.230 nan 0.000 0.442 186 V N 6.920 126.602 119.914 -0.387 0.000 2.495 186 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 186 V C 0.073 175.940 176.094 -0.378 0.000 1.031 186 V CA -0.540 61.487 62.300 -0.456 0.000 0.871 186 V CB 1.677 32.975 31.823 -0.874 0.000 0.988 186 V HN 0.596 nan 8.190 nan 0.000 0.432 187 I N 4.521 124.978 120.570 -0.190 0.000 2.389 187 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 187 I C -0.596 175.460 176.117 -0.102 0.000 0.999 187 I CA -0.753 60.464 61.300 -0.139 0.000 1.129 187 I CB 2.027 39.968 38.000 -0.099 0.000 1.288 187 I HN 0.285 nan 8.210 nan 0.000 0.444 188 V N 7.186 127.021 119.914 -0.132 0.000 2.407 188 V HA 0.417 4.537 4.120 -0.000 0.000 0.278 188 V C 0.102 175.984 176.094 -0.353 0.000 1.037 188 V CA -0.592 61.588 62.300 -0.201 0.000 0.900 188 V CB 1.384 33.073 31.823 -0.224 0.000 0.983 188 V HN 0.658 nan 8.190 nan 0.000 0.459 189 R N 4.049 124.384 120.500 -0.275 0.000 2.343 189 R HA 0.541 4.881 4.340 -0.000 0.000 0.320 189 R C -1.264 174.801 176.300 -0.391 0.000 0.956 189 R CA -0.396 55.520 56.100 -0.307 0.000 0.836 189 R CB 1.355 31.624 30.300 -0.051 0.000 1.151 189 R HN 0.498 nan 8.270 nan 0.000 0.450 190 F N 3.068 122.841 119.950 -0.295 0.000 2.396 190 F HA 0.411 4.938 4.527 -0.000 0.000 0.343 190 F C 0.206 175.655 175.800 -0.585 0.000 1.104 190 F CA 0.013 57.891 58.000 -0.202 0.000 1.161 190 F CB 0.474 39.490 39.000 0.026 0.000 1.146 190 F HN 0.319 nan 8.300 nan 0.000 0.522 191 F N -0.250 119.885 119.950 0.309 0.000 2.726 191 F HA 0.757 5.284 4.527 -0.000 0.000 0.324 191 F C 0.643 176.533 175.800 0.151 0.000 1.140 191 F CA -0.658 57.455 58.000 0.188 0.000 0.964 191 F CB 1.050 40.123 39.000 0.122 0.000 1.399 191 F HN 0.715 nan 8.300 nan 0.000 0.491 192 G N 0.569 109.570 108.800 0.335 0.000 2.632 192 G HA2 0.117 4.077 3.960 -0.000 0.000 0.224 192 G HA3 0.117 4.077 3.960 -0.000 0.000 0.224 192 G C -1.163 173.811 174.900 0.122 0.000 1.341 192 G CA -0.445 44.762 45.100 0.178 0.000 0.880 192 G HN 0.944 nan 8.290 nan 0.000 0.566 193 S N -1.434 114.299 115.700 0.055 0.000 2.614 193 S HA 0.567 5.037 4.470 -0.000 0.000 0.275 193 S C -0.390 174.175 174.600 -0.058 0.000 1.161 193 S CA 0.068 58.279 58.200 0.018 0.000 0.969 193 S CB 1.955 65.165 63.200 0.017 0.000 1.059 193 S HN 1.567 nan 8.310 nan 0.000 0.482 194 V N 3.945 123.793 119.914 -0.111 0.000 2.567 194 V HA 0.867 4.987 4.120 -0.000 0.000 0.289 194 V C -0.240 175.691 176.094 -0.272 0.000 1.049 194 V CA 0.180 62.323 62.300 -0.261 0.000 0.969 194 V CB 1.383 32.911 31.823 -0.491 0.000 0.995 194 V HN 1.086 nan 8.190 nan 0.000 0.471 195 S N 3.153 118.671 115.700 -0.303 0.000 2.570 195 S HA 0.503 4.973 4.470 -0.000 0.000 0.270 195 S C -0.521 173.900 174.600 -0.298 0.000 1.149 195 S CA -0.444 57.594 58.200 -0.270 0.000 0.837 195 S CB 1.164 64.254 63.200 -0.183 0.000 1.124 195 S HN 1.040 nan 8.310 nan 0.000 0.465 196 N N -0.547 117.988 118.700 -0.276 0.000 2.696 196 N HA -0.183 4.557 4.740 -0.000 0.000 0.256 196 N C -1.090 174.213 175.510 -0.346 0.000 1.031 196 N CA 0.898 53.785 53.050 -0.272 0.000 0.730 196 N CB -1.388 36.974 38.487 -0.209 0.000 0.894 196 N HN 0.758 nan 8.380 nan 0.000 0.544 197 I N -0.087 120.224 120.570 -0.430 0.000 2.769 197 I HA 0.350 4.520 4.170 -0.000 0.000 0.298 197 I C -1.053 174.809 176.117 -0.426 0.000 1.128 197 I CA -0.429 60.566 61.300 -0.509 0.000 1.031 197 I CB 2.011 39.537 38.000 -0.789 0.000 1.235 197 I HN 0.105 nan 8.210 nan 0.000 0.423 198 Q N 4.660 124.245 119.800 -0.358 0.000 2.348 198 Q HA 0.472 4.812 4.340 -0.000 0.000 0.271 198 Q C -1.069 175.042 176.000 0.184 0.000 1.067 198 Q CA -1.166 54.533 55.803 -0.173 0.000 0.839 198 Q CB 2.017 30.462 28.738 -0.489 0.000 1.354 198 Q HN 0.522 nan 8.270 nan 0.000 0.447 199 K N -0.122 120.429 120.400 0.251 0.000 2.484 199 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 199 K C 0.636 177.164 176.600 -0.119 0.000 1.013 199 K CA 0.672 57.040 56.287 0.135 0.000 1.029 199 K CB 0.043 32.675 32.500 0.220 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.143 110.363 108.800 -0.966 0.000 2.199 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 200 G C -0.677 173.912 174.900 -0.517 0.000 0.982 200 G CA -0.013 44.383 45.100 -1.174 0.000 0.632 200 G HN 0.678 nan 8.290 nan 0.000 0.529 201 W N 1.209 122.290 121.300 -0.365 0.000 2.261 201 W HA 0.616 5.276 4.660 -0.000 0.000 0.323 201 W C 0.633 177.056 176.519 -0.160 0.000 1.243 201 W CA -0.775 56.457 57.345 -0.189 0.000 1.210 201 W CB 0.390 29.777 29.460 -0.122 0.000 1.149 201 W HN 0.255 nan 8.180 nan 0.000 0.562 202 N N 2.774 121.503 118.700 0.048 0.000 2.513 202 N HA 0.146 4.886 4.740 -0.000 0.000 0.268 202 N C 0.011 175.590 175.510 0.115 0.000 1.180 202 N CA -0.237 52.832 53.050 0.032 0.000 0.948 202 N CB 0.440 38.947 38.487 0.033 0.000 1.083 202 N HN 0.242 nan 8.380 nan 0.000 0.455 203 M N 1.751 121.400 119.600 0.082 0.000 2.243 203 M HA 0.034 4.514 4.480 -0.000 0.000 0.341 203 M C 1.449 177.825 176.300 0.126 0.000 1.130 203 M CA -0.179 55.169 55.300 0.080 0.000 1.162 203 M CB 0.923 33.563 32.600 0.068 0.000 1.497 203 M HN 0.703 nan 8.290 nan 0.000 0.456 204 S N 0.564 116.317 115.700 0.088 0.000 2.603 204 S HA 0.068 4.538 4.470 -0.000 0.000 0.229 204 S C 0.803 175.469 174.600 0.110 0.000 0.972 204 S CA 0.288 58.547 58.200 0.098 0.000 0.935 204 S CB -0.440 62.784 63.200 0.041 0.000 0.769 204 S HN 0.877 nan 8.310 nan 0.000 0.536 205 G N 0.753 109.631 108.800 0.130 0.000 2.849 205 G HA2 0.494 4.454 3.960 -0.000 0.000 0.174 205 G HA3 0.494 4.454 3.960 -0.000 0.000 0.174 205 G C -0.631 174.393 174.900 0.206 0.000 1.370 205 G CA -0.590 44.587 45.100 0.128 0.000 1.040 205 G HN 0.285 nan 8.290 nan 0.000 0.582 206 T N 0.962 115.619 114.554 0.173 0.000 2.916 206 T HA 0.166 4.516 4.350 -0.000 0.000 0.303 206 T C -0.648 174.266 174.700 0.357 0.000 1.025 206 T CA 0.200 62.419 62.100 0.199 0.000 1.142 206 T CB 0.486 69.425 68.868 0.118 0.000 0.947 206 T HN 0.260 nan 8.240 nan 0.000 0.544 207 W N 1.946 123.270 121.300 0.040 0.000 2.215 207 W HA 0.418 5.078 4.660 -0.000 0.000 0.342 207 W C -0.149 176.402 176.519 0.053 0.000 1.237 207 W CA -1.316 56.059 57.345 0.050 0.000 1.283 207 W CB 0.064 29.552 29.460 0.047 0.000 1.131 207 W HN 0.292 nan 8.180 nan 0.000 0.606 208 V N 3.552 123.618 119.914 0.253 0.000 2.585 208 V HA -0.097 4.023 4.120 -0.000 0.000 0.296 208 V C 0.207 176.429 176.094 0.214 0.000 1.035 208 V CA -0.311 62.098 62.300 0.181 0.000 1.084 208 V CB -0.246 31.668 31.823 0.152 0.000 0.953 208 V HN 0.300 nan 8.190 nan 0.000 0.483 209 D N 3.303 123.812 120.400 0.181 0.000 2.472 209 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 209 D C 1.213 177.664 176.300 0.252 0.000 1.141 209 D CA 0.098 54.219 54.000 0.202 0.000 0.875 209 D CB 0.423 41.336 40.800 0.189 0.000 1.192 209 D HN 0.467 nan 8.370 nan 0.000 0.450 210 R N 2.569 123.189 120.500 0.200 0.000 2.134 210 R HA -0.181 4.159 4.340 -0.000 0.000 0.248 210 R C -0.895 175.511 176.300 0.177 0.000 1.143 210 R CA 1.578 57.782 56.100 0.173 0.000 0.957 210 R CB -0.786 29.590 30.300 0.126 0.000 0.867 210 R HN 0.390 nan 8.270 nan 0.000 0.441 211 P HA -0.105 nan 4.420 nan 0.000 0.228 211 P C 0.206 177.492 177.300 -0.022 0.000 1.151 211 P CA 1.248 64.396 63.100 0.079 0.000 0.770 211 P CB 0.054 31.794 31.700 0.066 0.000 0.786 212 F N -1.503 118.515 119.950 0.114 0.000 2.678 212 F HA 0.202 4.729 4.527 -0.000 0.000 0.305 212 F C 1.208 177.140 175.800 0.221 0.000 1.090 212 F CA -0.409 57.686 58.000 0.158 0.000 1.272 212 F CB 0.149 39.241 39.000 0.152 0.000 1.060 212 F HN -0.387 nan 8.300 nan 0.000 0.576 213 R N 2.580 123.256 120.500 0.294 0.000 2.442 213 R HA 0.155 4.495 4.340 -0.000 0.000 0.291 213 R C -2.357 174.055 176.300 0.186 0.000 1.069 213 R CA -1.461 54.762 56.100 0.205 0.000 1.022 213 R CB -0.157 30.234 30.300 0.152 0.000 0.976 213 R HN -0.074 nan 8.270 nan 0.000 0.443 214 P HA 0.102 nan 4.420 nan 0.000 0.278 214 P C -0.334 177.016 177.300 0.084 0.000 1.258 214 P CA -0.273 62.911 63.100 0.140 0.000 0.811 214 P CB 1.095 32.806 31.700 0.018 0.000 1.063 215 A N 0.899 123.773 122.820 0.090 0.000 1.968 215 A HA 0.315 4.635 4.320 -0.000 0.000 0.217 215 A C 1.166 178.775 177.584 0.041 0.000 1.169 215 A CA 1.503 53.577 52.037 0.061 0.000 0.638 215 A CB -0.803 18.232 19.000 0.058 0.000 0.812 215 A HN 0.731 nan 8.150 nan 0.000 0.446 216 A N -1.301 121.542 122.820 0.038 0.000 2.413 216 A HA 0.583 4.903 4.320 -0.000 0.000 0.307 216 A C -0.160 177.417 177.584 -0.012 0.000 1.087 216 A CA -0.339 51.708 52.037 0.018 0.000 0.750 216 A CB 0.842 19.859 19.000 0.027 0.000 1.296 216 A HN 0.884 nan 8.150 nan 0.000 0.423 217 V N 1.904 121.806 119.914 -0.021 0.000 2.644 217 V HA 0.145 4.265 4.120 -0.000 0.000 0.305 217 V C -0.584 175.475 176.094 -0.059 0.000 1.053 217 V CA 0.719 62.995 62.300 -0.040 0.000 1.186 217 V CB 0.574 32.389 31.823 -0.014 0.000 0.895 217 V HN 0.781 nan 8.190 nan 0.000 0.490 218 Q N 4.923 124.657 119.800 -0.111 0.000 2.325 218 Q HA 0.431 4.771 4.340 -0.000 0.000 0.270 218 Q C -0.661 175.311 176.000 -0.047 0.000 1.020 218 Q CA -0.243 55.485 55.803 -0.125 0.000 0.785 218 Q CB 1.914 30.454 28.738 -0.330 0.000 1.259 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.373 119.069 115.700 -0.007 0.000 2.430 219 S HA 0.492 4.962 4.470 -0.000 0.000 0.289 219 S C 0.067 174.698 174.600 0.051 0.000 1.143 219 S CA -0.514 57.728 58.200 0.070 0.000 1.067 219 S CB 0.284 63.428 63.200 -0.093 0.000 0.964 219 S HN 0.354 nan 8.310 nan 0.000 0.485 220 L N 3.755 125.075 121.223 0.162 0.000 2.298 220 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 220 L C -0.379 176.584 176.870 0.155 0.000 1.013 220 L CA -0.962 53.980 54.840 0.170 0.000 0.824 220 L CB 1.296 43.507 42.059 0.252 0.000 1.221 220 L HN 0.297 nan 8.230 nan 0.000 0.418 221 V N 2.486 122.402 119.914 0.003 0.000 2.555 221 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 221 V C 0.834 176.759 176.094 -0.281 0.000 1.044 221 V CA -0.070 62.121 62.300 -0.182 0.000 1.026 221 V CB 1.040 32.763 31.823 -0.167 0.000 0.981 221 V HN 0.907 nan 8.190 nan 0.000 0.480 222 G N 2.510 110.722 108.800 -0.981 0.000 2.714 222 G HA2 0.583 4.543 3.960 -0.000 0.000 0.292 222 G HA3 0.583 4.543 3.960 -0.000 0.000 0.292 222 G C -1.454 172.847 174.900 -0.998 0.000 1.308 222 G CA -0.473 43.858 45.100 -1.281 0.000 0.964 222 G HN 0.742 nan 8.290 nan 0.000 0.484 223 H N -0.466 118.283 119.070 -0.535 0.000 2.747 223 H HA 0.525 5.081 4.556 -0.000 0.000 0.371 223 H C -1.243 174.030 175.328 -0.092 0.000 1.161 223 H CA -0.644 55.251 56.048 -0.256 0.000 1.167 223 H CB 2.078 31.779 29.762 -0.101 0.000 1.732 223 H HN 0.193 nan 8.280 nan 0.000 0.544 224 F N 1.840 121.485 119.950 -0.509 0.000 2.371 224 F HA 0.344 4.871 4.527 -0.000 0.000 0.363 224 F C 0.840 176.406 175.800 -0.390 0.000 1.122 224 F CA -0.471 57.366 58.000 -0.272 0.000 1.129 224 F CB 0.926 39.841 39.000 -0.141 0.000 1.173 224 F HN 0.536 nan 8.300 nan 0.000 0.489 225 A N 2.749 125.621 122.820 0.088 0.000 2.566 225 A HA 0.390 4.710 4.320 -0.000 0.000 0.245 225 A C 1.377 179.029 177.584 0.113 0.000 1.056 225 A CA 0.702 52.819 52.037 0.133 0.000 0.757 225 A CB -0.782 18.306 19.000 0.147 0.000 0.979 225 A HN 1.621 nan 8.150 nan 0.000 0.508 226 G N 2.280 111.169 108.800 0.149 0.000 2.162 226 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 226 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 226 G C 0.331 175.296 174.900 0.109 0.000 0.976 226 G CA 0.817 45.989 45.100 0.120 0.000 0.655 226 G HN 0.988 nan 8.290 nan 0.000 0.533 227 R N -0.581 119.989 120.500 0.117 0.000 2.939 227 R HA 0.544 4.884 4.340 -0.000 0.000 0.254 227 R C 0.020 176.448 176.300 0.214 0.000 1.123 227 R CA -0.265 55.898 56.100 0.105 0.000 1.020 227 R CB 0.691 31.025 30.300 0.057 0.000 1.206 227 R HN 0.163 nan 8.270 nan 0.000 0.491 228 D N -1.099 119.414 120.400 0.189 0.000 2.368 228 D HA -0.015 4.625 4.640 -0.000 0.000 0.218 228 D C 0.035 176.478 176.300 0.239 0.000 1.112 228 D CA -0.193 53.950 54.000 0.238 0.000 0.834 228 D CB 0.185 41.068 40.800 0.139 0.000 0.953 228 D HN 0.466 nan 8.370 nan 0.000 0.505 229 T N -1.812 112.879 114.554 0.229 0.000 2.928 229 T HA 0.659 5.009 4.350 -0.000 0.000 0.284 229 T C 0.248 175.149 174.700 0.335 0.000 1.008 229 T CA -0.651 61.617 62.100 0.281 0.000 1.057 229 T CB 1.893 70.928 68.868 0.279 0.000 1.018 229 T HN 0.135 nan 8.240 nan 0.000 0.493 230 S N 0.947 116.822 115.700 0.291 0.000 2.704 230 S HA 0.920 5.390 4.470 -0.000 0.000 0.296 230 S C -0.987 173.657 174.600 0.073 0.000 1.138 230 S CA -1.064 57.171 58.200 0.059 0.000 0.875 230 S CB 1.372 64.581 63.200 0.015 0.000 1.151 230 S HN 1.143 nan 8.310 nan 0.000 0.500 231 F N -1.733 118.029 119.950 -0.314 0.000 2.715 231 F HA 0.820 5.347 4.527 -0.000 0.000 0.318 231 F C -0.822 174.788 175.800 -0.317 0.000 1.141 231 F CA -0.958 56.806 58.000 -0.393 0.000 0.950 231 F CB 1.241 39.811 39.000 -0.716 0.000 1.374 231 F HN 1.035 nan 8.300 nan 0.000 0.477 232 H N 0.502 119.374 119.070 -0.330 0.000 3.012 232 H HA 0.726 5.282 4.556 -0.000 0.000 0.367 232 H C -1.960 173.309 175.328 -0.097 0.000 1.211 232 H CA -1.014 54.881 56.048 -0.256 0.000 1.139 232 H CB 2.222 31.883 29.762 -0.169 0.000 1.838 232 H HN 1.031 nan 8.280 nan 0.000 0.550 233 I N -0.171 120.434 120.570 0.059 0.000 2.740 233 I HA 0.498 4.668 4.170 -0.000 0.000 0.303 233 I C -1.210 175.045 176.117 0.230 0.000 1.044 233 I CA -0.830 60.528 61.300 0.096 0.000 1.064 233 I CB 2.298 40.437 38.000 0.232 0.000 1.249 233 I HN 0.294 nan 8.210 nan 0.000 0.433 234 D N 5.172 125.697 120.400 0.209 0.000 2.303 234 D HA 0.514 5.154 4.640 -0.000 0.000 0.236 234 D C -0.481 175.853 176.300 0.057 0.000 1.068 234 D CA 0.072 54.178 54.000 0.177 0.000 0.830 234 D CB 2.069 43.019 40.800 0.250 0.000 1.109 234 D HN 0.492 nan 8.370 nan 0.000 0.496 235 I N 3.060 123.617 120.570 -0.021 0.000 2.301 235 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 235 I C 0.379 176.425 176.117 -0.117 0.000 1.046 235 I CA -0.608 60.633 61.300 -0.097 0.000 1.282 235 I CB 0.360 38.249 38.000 -0.185 0.000 1.409 235 I HN 0.044 nan 8.210 nan 0.000 0.484 236 N N 8.283 126.913 118.700 -0.117 0.000 2.513 236 N HA 0.193 4.933 4.740 -0.000 0.000 0.274 236 N C -1.748 173.716 175.510 -0.077 0.000 1.189 236 N CA -1.469 51.521 53.050 -0.099 0.000 0.975 236 N CB 1.026 39.432 38.487 -0.134 0.000 1.157 236 N HN 0.240 nan 8.380 nan 0.000 0.465 237 P HA -0.138 nan 4.420 nan 0.000 0.218 237 P C 0.533 177.853 177.300 0.034 0.000 1.146 237 P CA 1.369 64.473 63.100 0.006 0.000 0.813 237 P CB 0.074 31.785 31.700 0.018 0.000 0.778 238 N N -1.934 116.777 118.700 0.019 0.000 2.515 238 N HA 0.057 4.797 4.740 -0.000 0.000 0.185 238 N C 1.333 176.925 175.510 0.136 0.000 1.109 238 N CA 1.058 54.159 53.050 0.086 0.000 0.903 238 N CB -0.707 37.833 38.487 0.088 0.000 0.969 238 N HN 0.176 nan 8.380 nan 0.000 0.450 239 G N -0.478 108.326 108.800 0.007 0.000 2.232 239 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.226 239 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.226 239 G C 0.257 174.988 174.900 -0.282 0.000 0.996 239 G CA 0.155 45.286 45.100 0.051 0.000 0.626 239 G HN 0.776 nan 8.290 nan 0.000 0.509 240 S N 0.163 115.319 115.700 -0.907 0.000 2.593 240 S HA 0.687 5.157 4.470 -0.000 0.000 0.269 240 S C 0.102 174.355 174.600 -0.579 0.000 1.334 240 S CA -0.191 57.156 58.200 -1.422 0.000 1.015 240 S CB 1.521 63.715 63.200 -1.677 0.000 0.912 240 S HN 0.697 nan 8.310 nan 0.000 0.541 241 I N 1.741 122.063 120.570 -0.413 0.000 2.418 241 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 241 I C -0.353 175.714 176.117 -0.085 0.000 1.008 241 I CA -0.467 60.751 61.300 -0.136 0.000 1.104 241 I CB 2.111 40.108 38.000 -0.006 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 4.968 119.493 114.554 -0.048 0.000 2.795 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.282 242 T C -0.557 174.068 174.700 -0.125 0.000 0.980 242 T CA -0.380 61.656 62.100 -0.107 0.000 1.012 242 T CB 1.178 69.980 68.868 -0.110 0.000 0.936 242 T HN 0.455 nan 8.240 nan 0.000 0.457 243 W N 3.802 124.885 121.300 -0.361 0.000 2.304 243 W HA 0.237 4.897 4.660 -0.000 0.000 0.313 243 W C -1.205 174.980 176.519 -0.557 0.000 1.323 243 W CA -0.897 56.259 57.345 -0.316 0.000 1.223 243 W CB 0.532 29.866 29.460 -0.209 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.682 125.457 121.300 -0.876 0.000 2.407 244 W HA 0.270 4.930 4.660 -0.000 0.000 0.370 244 W C 0.909 176.953 176.519 -0.793 0.000 0.928 244 W CA -0.476 56.386 57.345 -0.806 0.000 2.005 244 W CB 0.431 29.255 29.460 -1.059 0.000 1.171 244 W HN 0.398 nan 8.180 nan 0.000 0.572 245 G N 0.596 108.729 108.800 -1.112 0.000 2.525 245 G HA2 0.584 4.544 3.960 -0.000 0.000 0.287 245 G HA3 0.584 4.544 3.960 -0.000 0.000 0.287 245 G C -0.029 174.959 174.900 0.147 0.000 1.350 245 G CA -0.362 44.505 45.100 -0.388 0.000 1.039 245 G HN 0.096 nan 8.290 nan 0.000 0.513 246 A N -0.514 122.513 122.820 0.344 0.000 2.310 246 A HA 0.447 4.767 4.320 -0.000 0.000 0.260 246 A C 0.463 178.272 177.584 0.375 0.000 1.112 246 A CA -0.486 51.731 52.037 0.300 0.000 0.804 246 A CB 0.003 19.126 19.000 0.204 0.000 1.081 246 A HN 0.575 nan 8.150 nan 0.000 0.499 247 N N 0.320 119.134 118.700 0.190 0.000 2.492 247 N HA 0.265 5.005 4.740 -0.000 0.000 0.262 247 N C -0.522 174.981 175.510 -0.012 0.000 1.202 247 N CA 0.239 53.330 53.050 0.068 0.000 0.926 247 N CB 0.321 38.805 38.487 -0.005 0.000 1.078 247 N HN 0.382 nan 8.380 nan 0.000 0.454 248 I N 1.534 122.023 120.570 -0.135 0.000 2.404 248 I HA 0.200 4.370 4.170 -0.000 0.000 0.293 248 I C 0.611 176.600 176.117 -0.212 0.000 0.992 248 I CA -0.923 60.255 61.300 -0.204 0.000 1.149 248 I CB 1.200 39.012 38.000 -0.313 0.000 1.315 248 I HN 0.510 nan 8.210 nan 0.000 0.446 249 D N 5.975 126.269 120.400 -0.176 0.000 2.453 249 D HA 0.128 4.768 4.640 -0.000 0.000 0.282 249 D C 1.056 177.261 176.300 -0.159 0.000 1.222 249 D CA -0.378 53.529 54.000 -0.155 0.000 1.079 249 D CB 0.478 41.206 40.800 -0.120 0.000 1.128 249 D HN 0.566 nan 8.370 nan 0.000 0.568 250 K N -1.390 118.932 120.400 -0.130 0.000 2.211 250 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 250 K C 0.202 176.736 176.600 -0.110 0.000 1.047 250 K CA 0.871 57.088 56.287 -0.116 0.000 0.935 250 K CB -0.808 31.637 32.500 -0.093 0.000 0.728 250 K HN 0.282 nan 8.250 nan 0.000 0.452 251 T N 4.274 118.762 114.554 -0.110 0.000 2.737 251 T HA 0.216 4.566 4.350 -0.000 0.000 0.296 251 T C -2.515 172.113 174.700 -0.121 0.000 0.922 251 T CA -1.461 60.579 62.100 -0.101 0.000 1.079 251 T CB 1.120 69.933 68.868 -0.091 0.000 0.892 251 T HN 0.131 nan 8.240 nan 0.000 0.514 252 P HA 0.382 nan 4.420 nan 0.000 0.276 252 P C -0.671 176.577 177.300 -0.087 0.000 1.230 252 P CA -0.504 62.532 63.100 -0.106 0.000 0.776 252 P CB 0.405 32.058 31.700 -0.078 0.000 0.888 253 I N 1.367 121.880 120.570 -0.095 0.000 2.378 253 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 253 I C 0.477 176.657 176.117 0.105 0.000 0.992 253 I CA -1.201 60.071 61.300 -0.048 0.000 1.154 253 I CB 1.612 39.466 38.000 -0.243 0.000 1.315 253 I HN 0.259 nan 8.210 nan 0.000 0.448 254 A N 4.340 127.234 122.820 0.123 0.000 2.548 254 A HA 0.393 4.713 4.320 -0.000 0.000 0.247 254 A C 0.496 178.214 177.584 0.225 0.000 1.067 254 A CA 0.092 52.220 52.037 0.152 0.000 0.757 254 A CB -0.421 18.658 19.000 0.132 0.000 0.996 254 A HN 0.768 nan 8.150 nan 0.000 0.504 255 T N 2.100 116.753 114.554 0.164 0.000 2.779 255 T HA 0.778 5.128 4.350 -0.000 0.000 0.280 255 T C -0.166 174.638 174.700 0.173 0.000 0.987 255 T CA -0.954 61.225 62.100 0.131 0.000 0.966 255 T CB 1.305 70.120 68.868 -0.089 0.000 0.933 255 T HN 0.679 nan 8.240 nan 0.000 0.442 256 R N 1.216 121.829 120.500 0.189 0.000 2.869 256 R HA 0.926 5.266 4.340 -0.000 0.000 0.263 256 R C -0.033 176.384 176.300 0.196 0.000 1.066 256 R CA -0.579 55.592 56.100 0.119 0.000 0.960 256 R CB 1.752 32.099 30.300 0.078 0.000 1.221 256 R HN 1.291 nan 8.270 nan 0.000 0.474 257 G N 0.923 109.783 108.800 0.100 0.000 2.402 257 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.666 257 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.666 257 G C -1.716 173.176 174.900 -0.013 0.000 1.402 257 G CA -1.027 44.133 45.100 0.100 0.000 0.920 257 G HN 0.369 nan 8.290 nan 0.000 0.651 258 N N -0.267 118.393 118.700 -0.067 0.000 2.400 258 N HA 0.759 5.499 4.740 -0.000 0.000 0.288 258 N C 0.306 175.748 175.510 -0.113 0.000 1.024 258 N CA 0.475 53.445 53.050 -0.135 0.000 0.894 258 N CB 2.013 40.443 38.487 -0.095 0.000 1.173 258 N HN 1.116 nan 8.380 nan 0.000 0.487 259 G N -0.463 108.241 108.800 -0.161 0.000 2.617 259 G HA2 0.534 4.494 3.960 -0.000 0.000 0.306 259 G HA3 0.534 4.494 3.960 -0.000 0.000 0.306 259 G C -0.941 173.917 174.900 -0.071 0.000 1.360 259 G CA -0.565 44.483 45.100 -0.086 0.000 0.983 259 G HN 0.482 nan 8.290 nan 0.000 0.496 260 S N 0.194 115.855 115.700 -0.065 0.000 2.568 260 S HA 0.891 5.361 4.470 -0.000 0.000 0.302 260 S C -0.788 173.781 174.600 -0.053 0.000 1.082 260 S CA -0.818 57.310 58.200 -0.121 0.000 1.009 260 S CB 1.611 64.688 63.200 -0.204 0.000 1.069 260 S HN 1.483 nan 8.310 nan 0.000 0.500 261 Y N -1.237 118.931 120.300 -0.220 0.000 2.638 261 Y HA 0.818 5.368 4.550 -0.000 0.000 0.335 261 Y C -2.065 173.705 175.900 -0.216 0.000 1.155 261 Y CA -1.944 56.025 58.100 -0.219 0.000 1.046 261 Y CB 0.599 39.020 38.460 -0.065 0.000 1.303 261 Y HN 0.503 nan 8.280 nan 0.000 0.460 262 F N 2.333 122.385 119.950 0.171 0.000 2.421 262 F HA 0.519 5.046 4.527 -0.000 0.000 0.337 262 F C 0.994 176.907 175.800 0.189 0.000 1.105 262 F CA -1.100 56.945 58.000 0.075 0.000 1.049 262 F CB 1.457 40.487 39.000 0.050 0.000 1.139 262 F HN 0.604 nan 8.300 nan 0.000 0.479 263 I N 1.191 121.942 120.570 0.301 0.000 2.333 263 I HA -0.108 4.062 4.170 -0.000 0.000 0.246 263 I C 0.663 176.878 176.117 0.162 0.000 1.106 263 I CA 0.966 62.410 61.300 0.241 0.000 1.411 263 I CB -0.109 37.965 38.000 0.122 0.000 1.082 263 I HN 0.395 nan 8.210 nan 0.000 0.420 264 K N 1.045 121.509 120.400 0.107 0.000 2.172 264 K HA 0.274 4.594 4.320 -0.000 0.000 0.276 264 K C 0.159 176.763 176.600 0.007 0.000 1.013 264 K CA -0.376 55.931 56.287 0.034 0.000 0.913 264 K CB 1.516 34.003 32.500 -0.020 0.000 1.055 264 K HN 0.118 nan 8.250 nan 0.000 0.461 265 S N 0.861 116.563 115.700 0.003 0.000 2.690 265 S HA 0.559 5.029 4.470 -0.000 0.000 0.285 265 S C 0.038 174.605 174.600 -0.053 0.000 1.135 265 S CA -1.105 57.087 58.200 -0.015 0.000 1.020 265 S CB 0.828 64.034 63.200 0.012 0.000 1.159 265 S HN 0.621 nan 8.310 nan 0.000 0.534 266 A N -0.433 122.358 122.820 -0.049 0.000 2.454 266 A HA 0.537 4.857 4.320 -0.000 0.000 0.260 266 A C -0.058 177.504 177.584 -0.035 0.000 1.106 266 A CA 0.158 52.163 52.037 -0.054 0.000 0.780 266 A CB -1.353 17.620 19.000 -0.045 0.000 1.044 266 A HN 1.657 nan 8.150 nan 0.000 0.498 267 W N 0.000 121.277 121.300 -0.038 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 -0.026 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