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 2x53_1_G 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 FIK 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 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 I N 2.673 123.231 120.570 -0.021 0.000 2.339 3 I HA 0.444 4.614 4.170 0.000 0.000 0.290 3 I C 0.195 176.274 176.117 -0.064 0.000 0.994 3 I CA -0.883 60.397 61.300 -0.034 0.000 1.191 3 I CB 1.577 39.541 38.000 -0.060 0.000 1.343 3 I HN 0.392 nan 8.210 nan 0.000 0.458 4 K N 5.783 126.153 120.400 -0.050 0.000 2.263 4 K HA 0.381 4.702 4.320 0.000 0.000 0.272 4 K C -0.959 175.439 176.600 -0.337 0.000 1.033 4 K CA -0.548 55.637 56.287 -0.170 0.000 0.884 4 K CB 1.269 33.737 32.500 -0.054 0.000 1.107 4 K HN 0.534 nan 8.250 nan 0.000 0.460 5 N N 2.363 120.757 118.700 -0.509 0.000 2.438 5 N HA 0.306 5.046 4.740 0.000 0.000 0.282 5 N C -0.042 175.122 175.510 -0.576 0.000 1.037 5 N CA -0.307 52.415 53.050 -0.547 0.000 0.942 5 N CB 0.744 38.542 38.487 -1.149 0.000 1.136 5 N HN 0.365 nan 8.380 nan 0.000 0.481 6 F N -0.515 119.554 119.950 0.197 0.000 2.522 6 F HA 0.152 4.679 4.527 0.000 0.000 0.275 6 F C 1.382 177.238 175.800 0.093 0.000 0.890 6 F CA -0.074 58.014 58.000 0.148 0.000 1.157 6 F CB -0.005 39.036 39.000 0.070 0.000 1.117 6 F HN 0.247 nan 8.300 nan 0.000 0.787 7 T N 2.603 117.195 114.554 0.064 0.000 4.320 7 T HA 0.248 4.598 4.350 0.000 0.000 0.221 7 T C -0.943 173.332 174.700 -0.708 0.000 0.896 7 T CA 0.531 62.471 62.100 -0.267 0.000 0.928 7 T CB -1.624 67.060 68.868 -0.307 0.000 1.369 7 T HN -0.115 nan 8.240 nan 0.000 0.836 8 F N 0.629 120.565 119.950 -0.024 0.000 2.613 8 F HA 0.516 5.043 4.527 0.000 0.000 0.310 8 F C -0.115 175.797 175.800 0.185 0.000 1.085 8 F CA -2.431 55.549 58.000 -0.034 0.000 0.945 8 F CB 1.290 40.044 39.000 -0.410 0.000 1.298 8 F HN 0.275 nan 8.300 nan 0.000 0.455 9 F N 0.664 120.784 119.950 0.284 0.000 2.471 9 F HA 0.573 5.100 4.527 0.000 0.000 0.353 9 F C -0.081 175.934 175.800 0.359 0.000 1.113 9 F CA -0.202 57.950 58.000 0.253 0.000 1.262 9 F CB 0.729 39.820 39.000 0.152 0.000 1.146 9 F HN 0.274 nan 8.300 nan 0.000 0.578 10 S N 6.970 122.725 115.700 0.091 0.000 2.434 10 S HA 0.249 4.719 4.470 0.000 0.000 0.318 10 S C -1.766 172.705 174.600 -0.214 0.000 1.062 10 S CA -0.866 57.245 58.200 -0.147 0.000 1.116 10 S CB 1.081 64.254 63.200 -0.044 0.000 0.977 10 S HN 0.577 nan 8.310 nan 0.000 0.480 11 P HA -0.081 nan 4.420 nan 0.000 0.216 11 P C 0.513 177.805 177.300 -0.014 0.000 1.150 11 P CA 1.132 64.126 63.100 -0.177 0.000 0.843 11 P CB 0.147 31.701 31.700 -0.243 0.000 0.787 12 N N -1.832 116.816 118.700 -0.087 0.000 2.275 12 N HA 0.097 4.837 4.740 0.000 0.000 0.236 12 N C -0.190 175.294 175.510 -0.044 0.000 1.154 12 N CA 0.097 53.117 53.050 -0.051 0.000 0.866 12 N CB 0.192 38.635 38.487 -0.074 0.000 1.093 12 N HN -0.110 nan 8.380 nan 0.000 0.515 13 S N -0.700 114.985 115.700 -0.025 0.000 3.358 13 S HA -0.183 4.287 4.470 0.000 0.000 0.309 13 S C 1.366 175.945 174.600 -0.034 0.000 1.247 13 S CA 1.724 59.923 58.200 -0.001 0.000 0.961 13 S CB -1.698 61.517 63.200 0.024 0.000 1.074 13 S HN 0.733 nan 8.310 nan 0.000 0.625 14 T N -3.517 110.978 114.554 -0.098 0.000 2.992 14 T HA 0.299 4.649 4.350 0.000 0.000 0.255 14 T C 1.099 175.674 174.700 -0.208 0.000 0.938 14 T CA 0.407 62.439 62.100 -0.114 0.000 0.895 14 T CB 0.132 68.941 68.868 -0.099 0.000 1.221 14 T HN 0.175 nan 8.240 nan 0.000 0.512 15 E N 1.756 121.730 120.200 -0.377 0.000 2.033 15 E HA 0.025 4.375 4.350 0.000 0.000 0.199 15 E C -0.335 175.754 176.600 -0.851 0.000 1.011 15 E CA 1.410 57.348 56.400 -0.771 0.000 0.815 15 E CB -0.266 28.698 29.700 -1.227 0.000 0.755 15 E HN 0.656 nan 8.360 nan 0.000 0.451 16 F N 0.927 120.831 119.950 -0.078 0.000 2.449 16 F HA 0.319 4.846 4.527 0.000 0.000 0.344 16 F C -2.192 173.612 175.800 0.008 0.000 1.180 16 F CA -2.911 55.041 58.000 -0.081 0.000 1.209 16 F CB 0.472 39.434 39.000 -0.064 0.000 1.440 16 F HN -0.153 nan 8.300 nan 0.000 0.526 17 P HA 0.150 nan 4.420 nan 0.000 0.276 17 P C -0.476 177.005 177.300 0.301 0.000 1.230 17 P CA -0.161 63.040 63.100 0.168 0.000 0.776 17 P CB 2.370 34.132 31.700 0.104 0.000 0.888 18 V N 2.995 123.075 119.914 0.277 0.000 2.350 18 V HA 0.654 4.775 4.120 0.000 0.000 0.276 18 V C 0.299 176.476 176.094 0.137 0.000 1.028 18 V CA -0.175 62.305 62.300 0.300 0.000 0.860 18 V CB 0.462 32.432 31.823 0.245 0.000 0.990 18 V HN 0.705 nan 8.190 nan 0.000 0.453 19 G N 4.349 113.205 108.800 0.094 0.000 2.537 19 G HA2 0.365 4.325 3.960 0.000 0.000 0.273 19 G HA3 0.365 4.325 3.960 0.000 0.000 0.273 19 G C 0.982 175.857 174.900 -0.041 0.000 1.189 19 G CA 0.108 45.225 45.100 0.030 0.000 0.881 19 G HN 1.390 nan 8.290 nan 0.000 0.535 20 S N 0.516 116.212 115.700 -0.008 0.000 2.399 20 S HA -0.189 4.281 4.470 0.000 0.000 0.231 20 S C 1.967 176.543 174.600 -0.040 0.000 1.022 20 S CA 1.433 59.629 58.200 -0.006 0.000 0.983 20 S CB -0.343 62.880 63.200 0.038 0.000 0.803 20 S HN 0.748 nan 8.310 nan 0.000 0.480 21 N N 2.846 121.519 118.700 -0.046 0.000 2.270 21 N HA -0.107 4.633 4.740 0.000 0.000 0.181 21 N C 1.066 176.490 175.510 -0.144 0.000 1.016 21 N CA 1.520 54.540 53.050 -0.051 0.000 0.870 21 N CB -1.130 37.346 38.487 -0.018 0.000 0.979 21 N HN 0.633 nan 8.380 nan 0.000 0.431 22 N N 0.766 119.308 118.700 -0.263 0.000 2.142 22 N HA -0.084 4.656 4.740 0.000 0.000 0.186 22 N C 0.909 176.153 175.510 -0.443 0.000 1.023 22 N CA 1.251 54.006 53.050 -0.492 0.000 0.852 22 N CB -0.072 37.822 38.487 -0.989 0.000 0.998 22 N HN 0.149 nan 8.380 nan 0.000 0.424 23 D N 0.030 120.190 120.400 -0.400 0.000 2.144 23 D HA -0.029 4.611 4.640 0.000 0.000 0.200 23 D C 2.119 178.009 176.300 -0.685 0.000 0.978 23 D CA 0.815 54.444 54.000 -0.618 0.000 0.833 23 D CB -0.656 39.839 40.800 -0.509 0.000 0.961 23 D HN 0.317 nan 8.370 nan 0.000 0.470 24 G N 1.000 109.635 108.800 -0.275 0.000 2.459 24 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 24 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 24 G C 1.627 176.472 174.900 -0.092 0.000 1.183 24 G CA 0.846 45.903 45.100 -0.071 0.000 0.776 24 G HN 0.269 nan 8.290 nan 0.000 0.552 25 K N -0.317 120.008 120.400 -0.126 0.000 2.057 25 K HA -0.015 4.305 4.320 0.000 0.000 0.207 25 K C 2.418 178.943 176.600 -0.125 0.000 1.049 25 K CA 1.102 57.328 56.287 -0.103 0.000 0.931 25 K CB -0.332 32.116 32.500 -0.086 0.000 0.714 25 K HN 0.296 nan 8.250 nan 0.000 0.440 26 L N 0.472 121.564 121.223 -0.218 0.000 1.989 26 L HA -0.226 4.114 4.340 0.000 0.000 0.211 26 L C 2.048 178.880 176.870 -0.062 0.000 1.071 26 L CA 1.813 56.538 54.840 -0.191 0.000 0.749 26 L CB -0.648 41.218 42.059 -0.322 0.000 0.890 26 L HN 0.108 nan 8.230 nan 0.000 0.431 27 Y N -0.444 119.827 120.300 -0.047 0.000 2.181 27 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 27 Y C 2.599 178.468 175.900 -0.052 0.000 1.146 27 Y CA 1.491 59.566 58.100 -0.041 0.000 1.164 27 Y CB -1.044 37.402 38.460 -0.024 0.000 0.982 27 Y HN 0.224 nan 8.280 nan 0.000 0.515 28 M N -1.090 118.552 119.600 0.070 0.000 2.108 28 M HA -0.275 4.205 4.480 0.000 0.000 0.261 28 M C 2.160 178.443 176.300 -0.029 0.000 1.066 28 M CA 1.849 57.131 55.300 -0.030 0.000 1.107 28 M CB -0.452 32.065 32.600 -0.139 0.000 1.356 28 M HN 0.262 nan 8.290 nan 0.000 0.406 29 M N -0.271 119.317 119.600 -0.020 0.000 2.175 29 M HA -0.153 4.327 4.480 0.000 0.000 0.264 29 M C 2.041 178.343 176.300 0.003 0.000 1.063 29 M CA 1.366 56.657 55.300 -0.015 0.000 1.119 29 M CB -0.343 32.247 32.600 -0.018 0.000 1.377 29 M HN 0.262 nan 8.290 nan 0.000 0.415 30 L N -1.111 120.129 121.223 0.028 0.000 2.046 30 L HA -0.182 4.158 4.340 0.000 0.000 0.208 30 L C 2.546 179.425 176.870 0.015 0.000 1.077 30 L CA 1.338 56.197 54.840 0.032 0.000 0.747 30 L CB -0.786 41.314 42.059 0.069 0.000 0.896 30 L HN 0.292 nan 8.230 nan 0.000 0.432 31 T N -1.116 113.445 114.554 0.013 0.000 3.067 31 T HA 0.127 4.478 4.350 0.000 0.000 0.257 31 T C 1.050 175.742 174.700 -0.014 0.000 1.105 31 T CA 0.727 62.824 62.100 -0.005 0.000 1.104 31 T CB -0.130 68.732 68.868 -0.011 0.000 0.925 31 T HN 0.598 nan 8.240 nan 0.000 0.498 32 G N 2.729 111.519 108.800 -0.016 0.000 2.326 32 G HA2 -0.209 3.751 3.960 0.000 0.000 0.286 32 G HA3 -0.209 3.751 3.960 0.000 0.000 0.286 32 G C -0.122 174.758 174.900 -0.033 0.000 1.096 32 G CA 0.477 45.564 45.100 -0.023 0.000 1.003 32 G HN 0.770 nan 8.290 nan 0.000 0.503 33 M N -0.820 118.749 119.600 -0.052 0.000 2.528 33 M HA 0.824 5.304 4.480 0.000 0.000 0.321 33 M C -0.223 176.003 176.300 -0.123 0.000 1.153 33 M CA -0.907 54.352 55.300 -0.069 0.000 0.951 33 M CB 1.952 34.514 32.600 -0.064 0.000 1.705 33 M HN 0.143 nan 8.290 nan 0.000 0.451 34 D N 1.080 121.414 120.400 -0.109 0.000 2.588 34 D HA 0.238 4.878 4.640 0.000 0.000 0.268 34 D C -0.048 176.140 176.300 -0.186 0.000 1.176 34 D CA -0.318 53.591 54.000 -0.151 0.000 1.080 34 D CB 0.159 40.945 40.800 -0.024 0.000 1.186 34 D HN 0.689 nan 8.370 nan 0.000 0.619 35 Y N -1.113 119.207 120.300 0.034 0.000 2.529 35 Y HA 0.200 4.750 4.550 0.000 0.000 0.290 35 Y C 1.624 177.551 175.900 0.046 0.000 1.177 35 Y CA 0.226 58.351 58.100 0.042 0.000 1.305 35 Y CB 0.063 38.545 38.460 0.038 0.000 1.047 35 Y HN 0.082 nan 8.280 nan 0.000 0.522 36 R N -1.075 119.508 120.500 0.140 0.000 2.427 36 R HA 0.176 4.516 4.340 0.000 0.000 0.262 36 R C 0.435 176.778 176.300 0.072 0.000 0.943 36 R CA 0.200 56.363 56.100 0.104 0.000 1.081 36 R CB 0.582 30.933 30.300 0.084 0.000 1.166 36 R HN 0.016 nan 8.270 nan 0.000 0.534 37 T N 0.065 114.652 114.554 0.056 0.000 2.804 37 T HA 0.592 4.942 4.350 0.000 0.000 0.290 37 T C -1.449 173.271 174.700 0.033 0.000 1.099 37 T CA -0.709 61.413 62.100 0.037 0.000 1.011 37 T CB 1.373 70.250 68.868 0.014 0.000 1.291 37 T HN 0.082 nan 8.240 nan 0.000 0.523 38 I N -0.648 119.931 120.570 0.015 0.000 3.264 38 I HA 0.753 4.923 4.170 0.000 0.000 0.315 38 I C -1.541 174.547 176.117 -0.047 0.000 1.154 38 I CA -1.300 59.990 61.300 -0.016 0.000 0.962 38 I CB 1.910 39.900 38.000 -0.017 0.000 1.265 38 I HN 0.520 nan 8.210 nan 0.000 0.463 39 R N 2.557 123.004 120.500 -0.089 0.000 2.480 39 R HA 0.614 4.954 4.340 0.000 0.000 0.306 39 R C -0.765 175.431 176.300 -0.174 0.000 0.958 39 R CA -0.636 55.402 56.100 -0.103 0.000 0.861 39 R CB 1.935 32.188 30.300 -0.079 0.000 1.171 39 R HN 0.722 nan 8.270 nan 0.000 0.445 40 R N 2.317 122.711 120.500 -0.176 0.000 2.604 40 R HA 0.413 4.753 4.340 0.000 0.000 0.281 40 R C -1.509 174.631 176.300 -0.267 0.000 1.020 40 R CA -0.706 55.248 56.100 -0.243 0.000 0.899 40 R CB 1.911 32.099 30.300 -0.188 0.000 1.205 40 R HN 0.483 nan 8.270 nan 0.000 0.450 41 K N 2.326 122.499 120.400 -0.378 0.000 2.565 41 K HA 0.304 4.624 4.320 0.000 0.000 0.249 41 K C -1.700 174.514 176.600 -0.642 0.000 0.958 41 K CA -0.477 55.452 56.287 -0.596 0.000 0.806 41 K CB 1.335 33.247 32.500 -0.980 0.000 1.194 41 K HN 0.398 nan 8.250 nan 0.000 0.434 42 D N 4.597 124.744 120.400 -0.420 0.000 2.393 42 D HA 0.107 4.747 4.640 0.000 0.000 0.232 42 D C 0.262 176.409 176.300 -0.255 0.000 1.192 42 D CA -0.100 53.767 54.000 -0.222 0.000 0.882 42 D CB 0.228 40.995 40.800 -0.056 0.000 1.038 42 D HN 0.594 nan 8.370 nan 0.000 0.499 43 W N 1.838 123.149 121.300 0.017 0.000 2.402 43 W HA -0.111 4.549 4.660 0.000 0.000 0.286 43 W C 1.081 177.611 176.519 0.017 0.000 1.221 43 W CA 0.158 57.511 57.345 0.014 0.000 1.257 43 W CB 0.075 29.543 29.460 0.013 0.000 1.120 43 W HN 0.222 nan 8.180 nan 0.000 0.551 44 S N -1.272 114.551 115.700 0.204 0.000 2.570 44 S HA 0.560 5.030 4.470 0.000 0.000 0.286 44 S C -0.368 174.279 174.600 0.079 0.000 1.099 44 S CA -1.048 57.226 58.200 0.123 0.000 0.913 44 S CB 1.772 65.042 63.200 0.118 0.000 1.085 44 S HN -0.126 nan 8.310 nan 0.000 0.480 45 S N 3.331 119.059 115.700 0.046 0.000 2.537 45 S HA 0.313 4.783 4.470 0.000 0.000 0.286 45 S C -2.268 172.337 174.600 0.010 0.000 1.299 45 S CA -0.405 57.808 58.200 0.022 0.000 1.067 45 S CB -0.250 62.954 63.200 0.006 0.000 0.864 45 S HN 0.592 nan 8.310 nan 0.000 0.494 46 P HA 0.207 nan 4.420 nan 0.000 0.269 46 P C -0.952 176.282 177.300 -0.110 0.000 1.215 46 P CA -0.170 62.865 63.100 -0.108 0.000 0.780 46 P CB 0.376 31.916 31.700 -0.268 0.000 0.898 47 L N 3.004 124.157 121.223 -0.118 0.000 2.313 47 L HA 0.408 4.748 4.340 0.000 0.000 0.283 47 L C 0.199 177.009 176.870 -0.100 0.000 1.013 47 L CA -0.711 54.080 54.840 -0.082 0.000 0.816 47 L CB 1.150 43.182 42.059 -0.045 0.000 1.236 47 L HN 0.258 nan 8.230 nan 0.000 0.419 48 N N 1.994 120.645 118.700 -0.081 0.000 2.426 48 N HA 0.404 5.144 4.740 0.000 0.000 0.275 48 N C -0.559 174.922 175.510 -0.049 0.000 1.019 48 N CA -0.325 52.680 53.050 -0.075 0.000 0.941 48 N CB 1.854 40.299 38.487 -0.070 0.000 1.123 48 N HN 0.573 nan 8.380 nan 0.000 0.486 49 T N -1.005 113.523 114.554 -0.042 0.000 2.965 49 T HA 0.702 5.052 4.350 0.000 0.000 0.306 49 T C 0.491 175.177 174.700 -0.023 0.000 0.991 49 T CA -0.342 61.741 62.100 -0.027 0.000 1.001 49 T CB 1.535 70.390 68.868 -0.021 0.000 0.984 49 T HN 0.681 nan 8.240 nan 0.000 0.446 50 A N 3.514 126.322 122.820 -0.020 0.000 5.483 50 A HA -0.184 4.136 4.320 0.000 0.000 0.309 50 A C 0.554 178.126 177.584 -0.020 0.000 1.898 50 A CA 1.000 53.027 52.037 -0.016 0.000 0.716 50 A CB -1.627 17.366 19.000 -0.011 0.000 1.309 50 A HN 1.123 nan 8.150 nan 0.000 0.380 51 L N 1.695 122.909 121.223 -0.015 0.000 2.796 51 L HA 0.312 4.652 4.340 0.000 0.000 0.235 51 L C -0.002 176.860 176.870 -0.013 0.000 1.344 51 L CA -0.076 54.755 54.840 -0.015 0.000 1.245 51 L CB -0.958 41.096 42.059 -0.009 0.000 1.556 51 L HN 0.490 nan 8.230 nan 0.000 0.423 52 N N 0.226 118.912 118.700 -0.023 0.000 2.405 52 N HA 0.356 5.096 4.740 0.000 0.000 0.274 52 N C -1.566 173.911 175.510 -0.056 0.000 1.170 52 N CA -0.404 52.632 53.050 -0.024 0.000 0.848 52 N CB 3.506 41.985 38.487 -0.013 0.000 1.629 52 N HN -0.124 nan 8.380 nan 0.000 0.481 53 V N 1.356 121.224 119.914 -0.078 0.000 2.444 53 V HA 0.307 4.427 4.120 0.000 0.000 0.294 53 V C -0.674 175.291 176.094 -0.215 0.000 1.022 53 V CA -0.436 61.749 62.300 -0.193 0.000 0.850 53 V CB 1.602 33.252 31.823 -0.289 0.000 0.992 53 V HN 0.679 nan 8.190 nan 0.000 0.426 54 Q N 5.615 125.285 119.800 -0.216 0.000 2.368 54 Q HA 0.393 4.733 4.340 0.000 0.000 0.256 54 Q C -1.730 174.155 176.000 -0.191 0.000 0.980 54 Q CA -0.631 55.101 55.803 -0.118 0.000 0.887 54 Q CB 1.034 29.748 28.738 -0.039 0.000 1.221 54 Q HN 0.794 nan 8.270 nan 0.000 0.458 55 Y N 3.041 123.384 120.300 0.073 0.000 2.539 55 Y HA 0.024 4.574 4.550 0.000 0.000 0.352 55 Y C 1.713 177.653 175.900 0.068 0.000 1.004 55 Y CA 0.177 58.325 58.100 0.080 0.000 1.278 55 Y CB 0.940 39.466 38.460 0.111 0.000 1.136 55 Y HN 0.755 nan 8.280 nan 0.000 0.528 56 T N -1.369 113.273 114.554 0.148 0.000 2.770 56 T HA -0.093 4.257 4.350 0.000 0.000 0.263 56 T C 0.638 175.422 174.700 0.141 0.000 1.039 56 T CA 1.186 63.355 62.100 0.115 0.000 1.142 56 T CB -0.012 68.901 68.868 0.075 0.000 0.868 56 T HN 0.421 nan 8.240 nan 0.000 0.435 57 N N 0.862 119.669 118.700 0.177 0.000 2.827 57 N HA 0.257 4.997 4.740 0.000 0.000 0.240 57 N C -2.036 173.635 175.510 0.268 0.000 1.352 57 N CA -0.237 52.943 53.050 0.217 0.000 0.760 57 N CB 1.273 39.892 38.487 0.220 0.000 1.426 57 N HN 0.217 nan 8.380 nan 0.000 0.561 58 T N 1.027 115.692 114.554 0.185 0.000 2.824 58 T HA 0.506 4.856 4.350 0.000 0.000 0.282 58 T C -0.466 174.203 174.700 -0.052 0.000 0.993 58 T CA -0.331 61.796 62.100 0.044 0.000 0.967 58 T CB 1.178 70.055 68.868 0.014 0.000 0.960 58 T HN 0.200 nan 8.240 nan 0.000 0.441 59 S N 2.756 118.405 115.700 -0.085 0.000 2.489 59 S HA 0.708 5.178 4.470 0.000 0.000 0.291 59 S C -0.379 173.923 174.600 -0.497 0.000 1.151 59 S CA -0.663 57.400 58.200 -0.229 0.000 1.082 59 S CB 0.512 63.855 63.200 0.238 0.000 1.019 59 S HN 0.519 nan 8.310 nan 0.000 0.492 60 I N 2.667 122.700 120.570 -0.895 0.000 2.647 60 I HA 0.489 4.659 4.170 0.000 0.000 0.295 60 I C -1.108 174.455 176.117 -0.923 0.000 1.078 60 I CA -0.636 60.087 61.300 -0.962 0.000 1.048 60 I CB 1.935 39.180 38.000 -1.258 0.000 1.239 60 I HN 0.453 nan 8.210 nan 0.000 0.421 61 I N 4.866 125.169 120.570 -0.445 0.000 2.382 61 I HA 0.638 4.808 4.170 0.000 0.000 0.286 61 I C -0.263 175.801 176.117 -0.088 0.000 1.002 61 I CA -0.356 60.834 61.300 -0.184 0.000 1.135 61 I CB 1.717 39.694 38.000 -0.038 0.000 1.288 61 I HN 0.599 nan 8.210 nan 0.000 0.448 62 A N 4.260 127.117 122.820 0.062 0.000 2.353 62 A HA 0.682 5.002 4.320 0.000 0.000 0.299 62 A C 0.588 178.287 177.584 0.192 0.000 1.089 62 A CA -0.111 52.017 52.037 0.152 0.000 0.736 62 A CB 1.218 20.381 19.000 0.271 0.000 1.195 62 A HN 1.101 nan 8.150 nan 0.000 0.447 63 G N 1.264 110.150 108.800 0.144 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 1.622 176.589 174.900 0.112 0.000 1.036 63 G CA 1.300 46.497 45.100 0.162 0.000 0.824 63 G HN 2.834 nan 8.290 nan 0.000 0.504 64 G N -1.770 107.076 108.800 0.078 0.000 2.168 64 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 64 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 64 G C 0.479 175.534 174.900 0.257 0.000 0.977 64 G CA 0.879 46.072 45.100 0.155 0.000 0.659 64 G HN 1.051 nan 8.290 nan 0.000 0.533 65 R N -0.340 120.300 120.500 0.234 0.000 2.229 65 R HA 0.478 4.818 4.340 0.000 0.000 0.328 65 R C -0.509 175.970 176.300 0.300 0.000 1.009 65 R CA -1.034 55.236 56.100 0.284 0.000 0.864 65 R CB 0.794 31.252 30.300 0.263 0.000 1.085 65 R HN 0.325 nan 8.270 nan 0.000 0.453 66 Y N 4.667 125.058 120.300 0.152 0.000 2.313 66 Y HA 0.447 4.997 4.550 0.000 0.000 0.332 66 Y C -0.765 175.228 175.900 0.155 0.000 1.071 66 Y CA -0.666 57.449 58.100 0.024 0.000 1.169 66 Y CB 0.599 39.036 38.460 -0.038 0.000 1.192 66 Y HN 0.561 nan 8.280 nan 0.000 0.487 67 F N 1.713 121.275 119.950 -0.647 0.000 2.668 67 F HA 0.676 5.203 4.527 0.000 0.000 0.309 67 F C -1.733 173.694 175.800 -0.620 0.000 1.117 67 F CA -1.306 56.408 58.000 -0.476 0.000 0.951 67 F CB 1.403 40.274 39.000 -0.215 0.000 1.323 67 F HN 0.370 nan 8.300 nan 0.000 0.451 68 E N 2.108 122.221 120.200 -0.146 0.000 2.222 68 E HA 0.562 4.912 4.350 0.000 0.000 0.267 68 E C -1.475 175.148 176.600 0.039 0.000 0.884 68 E CA -0.924 55.406 56.400 -0.117 0.000 0.764 68 E CB 2.890 32.575 29.700 -0.024 0.000 1.169 68 E HN 0.594 nan 8.360 nan 0.000 0.413 69 L N 4.223 125.460 121.223 0.024 0.000 2.264 69 L HA 0.396 4.736 4.340 0.000 0.000 0.287 69 L C -0.775 176.165 176.870 0.117 0.000 1.039 69 L CA -0.421 54.468 54.840 0.082 0.000 0.829 69 L CB 0.137 42.223 42.059 0.045 0.000 1.211 69 L HN 0.356 nan 8.230 nan 0.000 0.427 70 L N 4.164 125.451 121.223 0.106 0.000 2.318 70 L HA 0.370 4.710 4.340 0.000 0.000 0.277 70 L C 0.061 176.989 176.870 0.097 0.000 1.008 70 L CA -0.579 54.320 54.840 0.099 0.000 0.846 70 L CB 0.904 43.007 42.059 0.074 0.000 1.220 70 L HN 0.653 nan 8.230 nan 0.000 0.423 71 N N 1.615 120.379 118.700 0.107 0.000 2.714 71 N HA -0.228 4.512 4.740 0.000 0.000 0.253 71 N C -0.369 175.202 175.510 0.103 0.000 1.024 71 N CA 0.430 53.536 53.050 0.092 0.000 0.726 71 N CB -0.534 37.991 38.487 0.063 0.000 0.908 71 N HN 0.571 nan 8.380 nan 0.000 0.542 72 E N 0.820 121.113 120.200 0.154 0.000 2.092 72 E HA 0.301 4.651 4.350 0.000 0.000 0.271 72 E C -0.853 175.873 176.600 0.210 0.000 0.919 72 E CA -0.365 56.139 56.400 0.172 0.000 0.760 72 E CB 0.905 30.718 29.700 0.189 0.000 1.106 72 E HN 0.146 nan 8.360 nan 0.000 0.408 73 T N 3.600 118.237 114.554 0.138 0.000 2.799 73 T HA 0.447 4.797 4.350 0.000 0.000 0.286 73 T C -0.598 174.178 174.700 0.126 0.000 0.973 73 T CA -0.605 61.560 62.100 0.108 0.000 1.035 73 T CB 1.034 69.935 68.868 0.055 0.000 0.932 73 T HN 0.236 nan 8.240 nan 0.000 0.469 74 V N 2.684 122.677 119.914 0.132 0.000 2.409 74 V HA 0.653 4.774 4.120 0.000 0.000 0.291 74 V C 0.407 176.542 176.094 0.068 0.000 1.020 74 V CA -1.203 61.175 62.300 0.129 0.000 0.848 74 V CB 1.287 33.235 31.823 0.207 0.000 0.990 74 V HN 1.095 nan 8.190 nan 0.000 0.430 75 A N 6.359 129.211 122.820 0.053 0.000 2.401 75 A HA 0.762 5.082 4.320 0.000 0.000 0.259 75 A C -0.420 177.182 177.584 0.029 0.000 1.103 75 A CA -0.150 51.906 52.037 0.032 0.000 0.789 75 A CB 0.165 19.182 19.000 0.028 0.000 1.035 75 A HN 0.810 nan 8.150 nan 0.000 0.491 76 L N 1.434 122.665 121.223 0.014 0.000 2.322 76 L HA 0.521 4.861 4.340 0.000 0.000 0.269 76 L C 0.414 177.288 176.870 0.007 0.000 1.012 76 L CA -0.841 54.004 54.840 0.009 0.000 0.815 76 L CB 1.622 43.676 42.059 -0.008 0.000 1.295 76 L HN 0.763 nan 8.230 nan 0.000 0.438 77 K N 0.525 120.931 120.400 0.009 0.000 2.205 77 K HA 0.425 4.745 4.320 0.000 0.000 0.279 77 K C 0.055 176.656 176.600 0.001 0.000 1.027 77 K CA -0.381 55.911 56.287 0.009 0.000 0.932 77 K CB 1.278 33.788 32.500 0.018 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.507 111.307 108.800 0.000 0.000 2.527 78 G HA2 0.071 4.031 3.960 0.000 0.000 0.248 78 G HA3 0.071 4.031 3.960 0.000 0.000 0.248 78 G C -0.476 174.422 174.900 -0.003 0.000 1.231 78 G CA -0.217 44.880 45.100 -0.004 0.000 0.838 78 G HN 0.998 nan 8.290 nan 0.000 0.570 79 D N -1.069 119.326 120.400 -0.007 0.000 2.686 79 D HA -0.153 4.487 4.640 0.000 0.000 0.235 79 D C 0.259 176.557 176.300 -0.004 0.000 1.160 79 D CA 1.565 55.561 54.000 -0.006 0.000 0.645 79 D CB -0.774 40.025 40.800 -0.003 0.000 1.039 79 D HN 0.401 nan 8.370 nan 0.000 0.423 80 S N -1.543 114.151 115.700 -0.009 0.000 2.607 80 S HA 0.636 5.106 4.470 0.000 0.000 0.273 80 S C -0.653 173.929 174.600 -0.030 0.000 1.148 80 S CA -0.871 57.327 58.200 -0.004 0.000 0.833 80 S CB 2.347 65.554 63.200 0.011 0.000 1.130 80 S HN -0.028 nan 8.310 nan 0.000 0.470 81 V N 2.885 122.781 119.914 -0.031 0.000 2.334 81 V HA 0.345 4.465 4.120 0.000 0.000 0.267 81 V C -0.622 175.379 176.094 -0.155 0.000 1.040 81 V CA -0.675 61.548 62.300 -0.129 0.000 0.866 81 V CB 0.315 32.062 31.823 -0.127 0.000 1.019 81 V HN 0.738 nan 8.190 nan 0.000 0.468 82 N N 4.168 122.750 118.700 -0.196 0.000 2.422 82 N HA 0.441 5.181 4.740 0.000 0.000 0.266 82 N C -1.147 174.218 175.510 -0.242 0.000 1.007 82 N CA -0.405 52.580 53.050 -0.108 0.000 0.941 82 N CB 0.837 39.292 38.487 -0.053 0.000 1.115 82 N HN 0.565 nan 8.380 nan 0.000 0.492 83 Y N 2.514 122.819 120.300 0.008 0.000 2.454 83 Y HA 0.291 4.841 4.550 0.000 0.000 0.345 83 Y C 0.083 175.955 175.900 -0.046 0.000 0.970 83 Y CA -0.870 57.202 58.100 -0.046 0.000 1.204 83 Y CB 0.478 38.960 38.460 0.037 0.000 1.122 83 Y HN 0.302 nan 8.280 nan 0.000 0.514 84 I N 4.683 125.153 120.570 -0.166 0.000 2.396 84 I HA 0.138 4.308 4.170 0.000 0.000 0.289 84 I C -0.089 175.775 176.117 -0.422 0.000 1.056 84 I CA -0.538 60.602 61.300 -0.265 0.000 1.365 84 I CB -0.261 37.461 38.000 -0.463 0.000 1.407 84 I HN 0.582 nan 8.210 nan 0.000 0.509 85 H N 3.622 122.653 119.070 -0.065 0.000 2.529 85 H HA 0.707 5.263 4.556 0.000 0.000 0.348 85 H C -0.063 175.428 175.328 0.273 0.000 1.152 85 H CA -0.647 55.465 56.048 0.106 0.000 1.202 85 H CB 1.794 31.608 29.762 0.087 0.000 1.562 85 H HN 0.721 nan 8.280 nan 0.000 0.515 86 A N 2.871 125.983 122.820 0.487 0.000 2.276 86 A HA 0.403 4.723 4.320 0.000 0.000 0.316 86 A C -0.562 177.139 177.584 0.195 0.000 1.229 86 A CA -0.834 51.403 52.037 0.333 0.000 0.851 86 A CB 0.147 19.371 19.000 0.373 0.000 1.165 86 A HN 0.759 nan 8.150 nan 0.000 0.513 87 N N 2.503 121.247 118.700 0.074 0.000 2.407 87 N HA 0.449 5.189 4.740 0.000 0.000 0.277 87 N C -1.269 174.212 175.510 -0.048 0.000 0.995 87 N CA -0.114 52.954 53.050 0.031 0.000 0.903 87 N CB 1.871 40.370 38.487 0.021 0.000 1.218 87 N HN 0.553 nan 8.380 nan 0.000 0.487 88 I N 1.159 121.712 120.570 -0.028 0.000 2.355 88 I HA 0.175 4.346 4.170 0.000 0.000 0.288 88 I C -0.397 175.701 176.117 -0.032 0.000 0.999 88 I CA -0.555 60.712 61.300 -0.055 0.000 1.163 88 I CB 1.393 39.378 38.000 -0.025 0.000 1.316 88 I HN 0.257 nan 8.210 nan 0.000 0.454 89 D N 6.983 127.358 120.400 -0.043 0.000 2.454 89 D HA 0.303 4.943 4.640 0.000 0.000 0.247 89 D C 0.651 176.935 176.300 -0.027 0.000 1.129 89 D CA -0.401 53.581 54.000 -0.030 0.000 0.877 89 D CB 1.448 42.230 40.800 -0.029 0.000 1.082 89 D HN 0.418 nan 8.370 nan 0.000 0.537 90 L N 2.264 123.477 121.223 -0.017 0.000 2.362 90 L HA -0.078 4.262 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 1.321 56.156 54.840 -0.009 0.000 0.807 90 L CB -0.487 41.572 42.059 0.000 0.000 0.927 90 L HN 0.469 nan 8.230 nan 0.000 0.447 91 T N -3.976 110.572 114.554 -0.011 0.000 2.995 91 T HA -0.112 4.238 4.350 0.000 0.000 0.269 91 T C 1.268 175.963 174.700 -0.009 0.000 1.091 91 T CA 0.383 62.478 62.100 -0.008 0.000 1.128 91 T CB -0.099 68.764 68.868 -0.009 0.000 0.891 91 T HN 0.137 nan 8.240 nan 0.000 0.492 92 Q N 1.924 121.716 119.800 -0.014 0.000 3.026 92 Q HA 0.241 4.581 4.340 0.000 0.000 0.258 92 Q C 1.132 177.124 176.000 -0.014 0.000 1.388 92 Q CA 0.021 55.815 55.803 -0.015 0.000 1.000 92 Q CB 0.065 28.790 28.738 -0.022 0.000 1.634 92 Q HN 0.430 nan 8.270 nan 0.000 0.571 93 T N 0.878 115.429 114.554 -0.006 0.000 2.649 93 T HA -0.269 4.081 4.350 0.000 0.000 0.268 93 T C 1.568 176.267 174.700 -0.001 0.000 1.036 93 T CA 2.037 64.136 62.100 -0.001 0.000 1.157 93 T CB 0.237 69.107 68.868 0.003 0.000 0.861 93 T HN 0.638 nan 8.240 nan 0.000 0.445 94 A N 1.220 124.038 122.820 -0.003 0.000 1.930 94 A HA 0.055 4.375 4.320 0.000 0.000 0.215 94 A C 1.161 178.740 177.584 -0.008 0.000 1.176 94 A CA 0.741 52.777 52.037 -0.002 0.000 0.632 94 A CB 0.108 19.108 19.000 -0.000 0.000 0.819 94 A HN 0.503 nan 8.150 nan 0.000 0.445 95 N N -0.236 118.453 118.700 -0.018 0.000 2.750 95 N HA 0.182 4.922 4.740 0.000 0.000 0.253 95 N C -2.529 172.950 175.510 -0.052 0.000 1.408 95 N CA -0.865 52.166 53.050 -0.033 0.000 0.780 95 N CB 1.437 39.909 38.487 -0.026 0.000 1.191 95 N HN 0.220 nan 8.380 nan 0.000 0.511 96 P HA -0.011 nan 4.420 nan 0.000 0.225 96 P C 0.429 177.651 177.300 -0.131 0.000 1.156 96 P CA 0.643 63.698 63.100 -0.076 0.000 0.787 96 P CB 0.742 32.408 31.700 -0.057 0.000 0.802 97 V N 0.713 120.506 119.914 -0.201 0.000 2.513 97 V HA 0.487 4.607 4.120 0.000 0.000 0.299 97 V C 0.301 176.269 176.094 -0.210 0.000 1.035 97 V CA -0.422 61.683 62.300 -0.325 0.000 0.889 97 V CB 1.592 32.976 31.823 -0.732 0.000 0.988 97 V HN 0.207 nan 8.190 nan 0.000 0.440 98 S N 4.662 120.269 115.700 -0.155 0.000 2.564 98 S HA 0.816 5.286 4.470 0.000 0.000 0.274 98 S C -1.267 173.333 174.600 -0.001 0.000 1.124 98 S CA -0.894 57.270 58.200 -0.060 0.000 0.869 98 S CB 1.675 64.857 63.200 -0.031 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.472 99 L N 2.272 123.530 121.223 0.057 0.000 2.331 99 L HA 0.822 5.162 4.340 0.000 0.000 0.275 99 L C -0.027 176.913 176.870 0.118 0.000 1.022 99 L CA -0.656 54.266 54.840 0.136 0.000 0.812 99 L CB 2.095 44.266 42.059 0.188 0.000 1.257 99 L HN 1.017 nan 8.230 nan 0.000 0.435 100 S N 0.817 116.603 115.700 0.143 0.000 2.569 100 S HA 0.851 5.321 4.470 0.000 0.000 0.280 100 S C -0.868 173.818 174.600 0.143 0.000 1.111 100 S CA -0.819 57.445 58.200 0.107 0.000 0.887 100 S CB 2.165 65.394 63.200 0.048 0.000 1.095 100 S HN 0.719 nan 8.310 nan 0.000 0.476 101 A N 1.736 124.622 122.820 0.109 0.000 2.273 101 A HA 0.734 5.054 4.320 0.000 0.000 0.315 101 A C -0.231 177.423 177.584 0.116 0.000 1.256 101 A CA -0.628 51.478 52.037 0.116 0.000 0.851 101 A CB 0.359 19.402 19.000 0.072 0.000 1.172 101 A HN 0.833 nan 8.150 nan 0.000 0.508 102 E N 0.844 121.160 120.200 0.194 0.000 2.299 102 E HA 0.382 4.733 4.350 0.000 0.000 0.265 102 E C 0.649 177.392 176.600 0.239 0.000 0.911 102 E CA -0.246 56.245 56.400 0.152 0.000 0.789 102 E CB 1.552 31.271 29.700 0.032 0.000 1.246 102 E HN 0.665 nan 8.360 nan 0.000 0.427 103 T N -1.862 112.783 114.554 0.152 0.000 3.035 103 T HA 0.215 4.565 4.350 0.000 0.000 0.268 103 T C 0.582 175.388 174.700 0.177 0.000 1.109 103 T CA 0.444 62.645 62.100 0.169 0.000 1.119 103 T CB 0.098 69.013 68.868 0.079 0.000 0.900 103 T HN 0.427 nan 8.240 nan 0.000 0.503 104 A N 0.864 123.687 122.820 0.006 0.000 2.593 104 A HA 0.640 4.960 4.320 0.000 0.000 0.290 104 A C -0.994 176.249 177.584 -0.569 0.000 1.126 104 A CA -0.946 50.834 52.037 -0.428 0.000 0.695 104 A CB 0.879 19.748 19.000 -0.219 0.000 1.290 104 A HN 0.125 nan 8.150 nan 0.000 0.414 105 N N 1.476 119.671 118.700 -0.841 0.000 2.415 105 N HA 0.078 4.818 4.740 0.000 0.000 0.250 105 N C -0.727 174.771 175.510 -0.019 0.000 1.127 105 N CA 0.007 52.857 53.050 -0.333 0.000 0.945 105 N CB 0.039 38.341 38.487 -0.307 0.000 1.196 105 N HN 0.487 nan 8.380 nan 0.000 0.499 106 N N 1.471 120.341 118.700 0.283 0.000 2.320 106 N HA 0.036 4.776 4.740 0.000 0.000 0.237 106 N C -0.583 175.015 175.510 0.147 0.000 1.129 106 N CA -0.094 53.015 53.050 0.098 0.000 0.854 106 N CB 0.243 38.668 38.487 -0.104 0.000 1.083 106 N HN 0.294 nan 8.380 nan 0.000 0.504 107 S N 1.875 117.693 115.700 0.197 0.000 2.544 107 S HA -0.020 4.450 4.470 0.000 0.000 0.290 107 S C 1.397 176.050 174.600 0.089 0.000 1.276 107 S CA -0.231 58.062 58.200 0.155 0.000 1.075 107 S CB 0.380 63.646 63.200 0.110 0.000 0.849 107 S HN 0.529 nan 8.310 nan 0.000 0.494 108 N N 1.773 120.520 118.700 0.079 0.000 2.220 108 N HA 0.142 4.882 4.740 0.000 0.000 0.195 108 N C 0.987 176.521 175.510 0.039 0.000 1.123 108 N CA 0.444 53.519 53.050 0.042 0.000 0.874 108 N CB -0.372 38.126 38.487 0.018 0.000 0.995 108 N HN 0.771 nan 8.380 nan 0.000 0.498 109 G N 0.277 109.121 108.800 0.073 0.000 2.258 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.274 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.274 109 G C -0.242 174.651 174.900 -0.011 0.000 1.021 109 G CA 0.487 45.645 45.100 0.097 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.963 120.829 119.914 -0.080 0.000 2.529 110 V HA 0.138 4.258 4.120 0.000 0.000 0.292 110 V C 0.882 176.654 176.094 -0.537 0.000 1.028 110 V CA 0.081 62.260 62.300 -0.202 0.000 1.074 110 V CB 1.415 33.169 31.823 -0.116 0.000 0.958 110 V HN 0.413 nan 8.190 nan 0.000 0.481 111 D N 5.181 125.196 120.400 -0.642 0.000 2.455 111 D HA 0.076 4.717 4.640 0.000 0.000 0.234 111 D C 1.177 177.173 176.300 -0.506 0.000 1.224 111 D CA -0.233 53.158 54.000 -1.014 0.000 0.999 111 D CB 0.458 40.967 40.800 -0.485 0.000 1.072 111 D HN 0.604 nan 8.370 nan 0.000 0.514 112 I N 0.274 120.587 120.570 -0.429 0.000 2.928 112 I HA -0.028 4.142 4.170 0.000 0.000 0.266 112 I C 1.080 177.185 176.117 -0.019 0.000 1.234 112 I CA 0.287 61.514 61.300 -0.121 0.000 1.483 112 I CB -0.059 37.923 38.000 -0.031 0.000 1.097 112 I HN 0.014 nan 8.210 nan 0.000 0.455 113 N N 1.404 120.131 118.700 0.045 0.000 2.424 113 N HA 0.003 4.743 4.740 0.000 0.000 0.178 113 N C 0.988 176.522 175.510 0.039 0.000 1.060 113 N CA 0.557 53.656 53.050 0.082 0.000 0.901 113 N CB -0.076 38.506 38.487 0.159 0.000 0.979 113 N HN 0.528 nan 8.380 nan 0.000 0.451 114 N N -0.525 118.183 118.700 0.013 0.000 2.317 114 N HA 0.129 4.869 4.740 0.000 0.000 0.199 114 N C 0.759 176.261 175.510 -0.013 0.000 1.145 114 N CA 0.288 53.343 53.050 0.008 0.000 0.882 114 N CB 1.765 40.265 38.487 0.022 0.000 1.113 114 N HN 0.093 nan 8.380 nan 0.000 0.486 115 G N -0.007 108.768 108.800 -0.041 0.000 2.921 115 G HA2 0.451 4.411 3.960 0.000 0.000 0.291 115 G HA3 0.451 4.411 3.960 0.000 0.000 0.291 115 G C -0.828 174.044 174.900 -0.047 0.000 1.370 115 G CA -0.290 44.786 45.100 -0.041 0.000 0.847 115 G HN 0.081 nan 8.290 nan 0.000 0.532 116 S N -1.606 114.070 115.700 -0.040 0.000 2.669 116 S HA 0.850 5.320 4.470 0.000 0.000 0.270 116 S C 0.472 175.043 174.600 -0.049 0.000 1.225 116 S CA 0.388 58.566 58.200 -0.036 0.000 0.991 116 S CB 1.263 64.448 63.200 -0.025 0.000 0.987 116 S HN 2.603 nan 8.310 nan 0.000 0.552 117 G N -0.900 107.875 108.800 -0.041 0.000 2.392 117 G HA2 0.187 4.147 3.960 0.000 0.000 0.677 117 G HA3 0.187 4.147 3.960 0.000 0.000 0.677 117 G C -1.365 173.511 174.900 -0.041 0.000 1.334 117 G CA -0.534 44.540 45.100 -0.043 0.000 0.961 117 G HN 1.321 nan 8.290 nan 0.000 0.616 118 V N 0.909 120.802 119.914 -0.034 0.000 2.394 118 V HA 0.583 4.703 4.120 0.000 0.000 0.282 118 V C 0.520 176.603 176.094 -0.018 0.000 1.031 118 V CA -0.620 61.666 62.300 -0.025 0.000 0.881 118 V CB 1.273 33.083 31.823 -0.021 0.000 0.982 118 V HN 0.987 nan 8.190 nan 0.000 0.451 119 L N 6.618 127.839 121.223 -0.003 0.000 2.290 119 L HA 0.465 4.805 4.340 0.000 0.000 0.284 119 L C -0.075 176.834 176.870 0.065 0.000 1.078 119 L CA 0.301 55.158 54.840 0.029 0.000 0.815 119 L CB 0.464 42.562 42.059 0.064 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.795 125.248 120.400 0.089 0.000 2.323 120 K HA 0.675 4.995 4.320 0.000 0.000 0.259 120 K C -1.633 175.096 176.600 0.215 0.000 0.947 120 K CA -0.748 55.626 56.287 0.145 0.000 0.819 120 K CB 2.516 35.072 32.500 0.094 0.000 1.109 120 K HN 0.446 nan 8.250 nan 0.000 0.429 121 V N 3.603 123.679 119.914 0.269 0.000 2.612 121 V HA 0.205 4.325 4.120 0.000 0.000 0.301 121 V C -1.009 175.189 176.094 0.173 0.000 1.059 121 V CA -0.813 61.619 62.300 0.221 0.000 0.886 121 V CB 1.462 33.399 31.823 0.190 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.123 126.397 119.300 -0.044 0.000 2.585 122 C HA 0.532 4.992 4.460 0.000 0.000 0.406 122 C C 1.137 176.111 174.990 -0.025 0.000 1.312 122 C CA 0.213 59.033 59.018 -0.329 0.000 1.924 122 C CB -0.531 26.924 27.740 -0.476 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.714 121.599 119.950 -0.108 0.000 2.834 123 F HA 0.535 5.062 4.527 0.000 0.000 0.332 123 F C -0.032 175.742 175.800 -0.044 0.000 1.056 123 F CA -0.352 57.609 58.000 -0.065 0.000 1.178 123 F CB -0.014 38.941 39.000 -0.074 0.000 1.037 123 F HN 0.349 nan 8.300 nan 0.000 0.580 124 D N 0.863 120.953 120.400 -0.516 0.000 2.756 124 D HA 0.535 5.175 4.640 0.000 0.000 0.226 124 D C -1.179 174.953 176.300 -0.280 0.000 1.186 124 D CA -0.235 53.576 54.000 -0.314 0.000 0.845 124 D CB 3.023 43.629 40.800 -0.323 0.000 1.610 124 D HN 0.093 nan 8.370 nan 0.000 0.465 125 I N 1.723 122.167 120.570 -0.211 0.000 2.411 125 I HA 0.337 4.507 4.170 0.000 0.000 0.284 125 I C -0.659 175.319 176.117 -0.231 0.000 1.012 125 I CA -0.866 60.248 61.300 -0.310 0.000 1.119 125 I CB 1.861 39.661 38.000 -0.334 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.945 124.722 119.914 -0.229 0.000 2.334 126 V HA 0.352 4.472 4.120 0.000 0.000 0.281 126 V C 0.204 176.209 176.094 -0.149 0.000 1.016 126 V CA -0.425 61.784 62.300 -0.151 0.000 0.832 126 V CB 1.577 33.335 31.823 -0.108 0.000 0.999 126 V HN 0.686 nan 8.190 nan 0.000 0.439 127 T N 3.995 118.476 114.554 -0.122 0.000 2.845 127 T HA 0.574 4.924 4.350 0.000 0.000 0.288 127 T C 0.364 175.024 174.700 -0.067 0.000 0.980 127 T CA -0.340 61.702 62.100 -0.097 0.000 1.071 127 T CB 1.300 70.116 68.868 -0.087 0.000 0.941 127 T HN 0.888 nan 8.240 nan 0.000 0.487 128 T N -0.486 114.037 114.554 -0.052 0.000 2.942 128 T HA 0.777 5.127 4.350 0.000 0.000 0.289 128 T C 0.375 175.059 174.700 -0.027 0.000 1.044 128 T CA -0.855 61.223 62.100 -0.038 0.000 1.023 128 T CB 1.634 70.483 68.868 -0.032 0.000 1.123 128 T HN 0.567 nan 8.240 nan 0.000 0.512 129 S N -0.088 115.599 115.700 -0.022 0.000 2.667 129 S HA 0.648 5.118 4.470 0.000 0.000 0.292 129 S C 1.632 176.224 174.600 -0.013 0.000 1.108 129 S CA -0.287 57.903 58.200 -0.016 0.000 0.992 129 S CB 0.352 63.542 63.200 -0.016 0.000 1.269 129 S HN 1.141 nan 8.310 nan 0.000 0.528 130 G N -0.226 108.569 108.800 -0.010 0.000 2.572 130 G HA2 0.091 4.051 3.960 0.000 0.000 0.216 130 G HA3 0.091 4.051 3.960 0.000 0.000 0.216 130 G C 1.166 176.061 174.900 -0.008 0.000 1.133 130 G CA 1.055 46.151 45.100 -0.007 0.000 0.791 130 G HN 0.933 nan 8.290 nan 0.000 0.538 131 T N -3.914 110.634 114.554 -0.010 0.000 2.978 131 T HA 0.526 4.876 4.350 0.000 0.000 0.248 131 T C 0.975 175.667 174.700 -0.014 0.000 1.018 131 T CA 0.970 63.063 62.100 -0.011 0.000 1.026 131 T CB 1.082 69.944 68.868 -0.010 0.000 1.032 131 T HN 0.637 nan 8.240 nan 0.000 0.485 132 G N 0.579 109.369 108.800 -0.018 0.000 2.427 132 G HA2 0.470 4.430 3.960 0.000 0.000 0.306 132 G HA3 0.470 4.430 3.960 0.000 0.000 0.306 132 G C -1.743 173.139 174.900 -0.029 0.000 1.280 132 G CA -0.415 44.671 45.100 -0.023 0.000 0.837 132 G HN 0.232 nan 8.290 nan 0.000 0.482 133 V N 1.363 121.256 119.914 -0.036 0.000 2.508 133 V HA 0.350 4.470 4.120 0.000 0.000 0.281 133 V C 1.709 177.779 176.094 -0.040 0.000 1.041 133 V CA 0.940 63.213 62.300 -0.044 0.000 1.016 133 V CB 0.788 32.577 31.823 -0.056 0.000 0.984 133 V HN 1.117 nan 8.190 nan 0.000 0.478 134 T N 0.076 114.606 114.554 -0.040 0.000 3.033 134 T HA 0.178 4.528 4.350 0.000 0.000 0.248 134 T C 0.633 175.310 174.700 -0.038 0.000 1.040 134 T CA 0.538 62.617 62.100 -0.035 0.000 1.133 134 T CB 0.301 69.151 68.868 -0.031 0.000 0.895 134 T HN 0.834 nan 8.240 nan 0.000 0.465 135 S N -0.190 115.481 115.700 -0.048 0.000 2.565 135 S HA 0.627 5.097 4.470 0.000 0.000 0.269 135 S C -1.367 173.195 174.600 -0.063 0.000 1.153 135 S CA -0.809 57.361 58.200 -0.050 0.000 0.835 135 S CB 1.929 65.102 63.200 -0.045 0.000 1.122 135 S HN 0.217 nan 8.310 nan 0.000 0.462 136 T N 1.627 116.147 114.554 -0.058 0.000 2.881 136 T HA 0.644 4.994 4.350 0.000 0.000 0.290 136 T C -1.248 173.421 174.700 -0.051 0.000 1.000 136 T CA -0.732 61.330 62.100 -0.062 0.000 0.978 136 T CB 1.621 70.458 68.868 -0.053 0.000 0.997 136 T HN 0.753 nan 8.240 nan 0.000 0.443 137 K N 3.719 124.082 120.400 -0.061 0.000 2.507 137 K HA 0.510 4.830 4.320 0.000 0.000 0.252 137 K C -2.809 173.768 176.600 -0.038 0.000 0.943 137 K CA -2.248 54.011 56.287 -0.046 0.000 0.808 137 K CB 1.823 34.292 32.500 -0.052 0.000 1.142 137 K HN 0.258 nan 8.250 nan 0.000 0.426 138 P HA 0.156 nan 4.420 nan 0.000 0.276 138 P C -0.232 177.073 177.300 0.007 0.000 1.244 138 P CA -0.562 62.544 63.100 0.011 0.000 0.801 138 P CB 0.765 32.481 31.700 0.026 0.000 1.006 139 I N 1.451 122.035 120.570 0.024 0.000 2.575 139 I HA 0.059 4.229 4.170 0.000 0.000 0.285 139 I C 0.770 176.903 176.117 0.027 0.000 1.085 139 I CA -0.521 60.796 61.300 0.028 0.000 1.403 139 I CB 0.856 38.880 38.000 0.039 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.786 126.711 119.914 0.018 0.000 2.673 140 V HA -0.056 4.064 4.120 0.000 0.000 0.303 140 V C 0.558 176.657 176.094 0.008 0.000 1.046 140 V CA -0.208 62.098 62.300 0.009 0.000 1.126 140 V CB 0.127 31.955 31.823 0.008 0.000 0.934 140 V HN 0.679 nan 8.190 nan 0.000 0.487 141 Q N 2.814 122.611 119.800 -0.004 0.000 2.390 141 Q HA 0.311 4.651 4.340 0.000 0.000 0.249 141 Q C -0.256 175.737 176.000 -0.012 0.000 0.996 141 Q CA -0.229 55.567 55.803 -0.012 0.000 0.899 141 Q CB 1.065 29.785 28.738 -0.029 0.000 1.216 141 Q HN 0.780 nan 8.270 nan 0.000 0.465 142 T N 1.581 116.131 114.554 -0.007 0.000 2.817 142 T HA 0.257 4.607 4.350 0.000 0.000 0.293 142 T C 0.039 174.731 174.700 -0.013 0.000 0.964 142 T CA -0.360 61.736 62.100 -0.007 0.000 1.085 142 T CB 0.890 69.758 68.868 0.000 0.000 0.921 142 T HN 0.290 nan 8.240 nan 0.000 0.502 143 S N 2.827 118.519 115.700 -0.013 0.000 2.461 143 S HA 0.357 4.827 4.470 0.000 0.000 0.322 143 S C 0.175 174.768 174.600 -0.011 0.000 1.063 143 S CA -0.755 57.436 58.200 -0.015 0.000 1.120 143 S CB 0.679 63.870 63.200 -0.015 0.000 0.968 143 S HN 0.669 nan 8.310 nan 0.000 0.467 144 T N 5.309 119.856 114.554 -0.012 0.000 2.738 144 T HA 0.486 4.836 4.350 0.000 0.000 0.298 144 T C -0.181 174.513 174.700 -0.008 0.000 0.962 144 T CA -0.292 61.803 62.100 -0.009 0.000 0.972 144 T CB -0.147 68.716 68.868 -0.008 0.000 0.928 144 T HN 0.363 nan 8.240 nan 0.000 0.474 145 L N 2.214 123.433 121.223 -0.006 0.000 2.323 145 L HA 0.528 4.868 4.340 0.000 0.000 0.265 145 L C 1.108 177.976 176.870 -0.004 0.000 1.012 145 L CA -0.981 53.855 54.840 -0.006 0.000 0.820 145 L CB 1.786 43.841 42.059 -0.007 0.000 1.334 145 L HN 0.378 nan 8.230 nan 0.000 0.427 146 D N -0.138 120.260 120.400 -0.003 0.000 2.202 146 D HA -0.000 4.640 4.640 0.000 0.000 0.214 146 D C 0.215 176.513 176.300 -0.003 0.000 0.967 146 D CA 0.908 54.907 54.000 -0.002 0.000 0.871 146 D CB 0.740 41.540 40.800 -0.000 0.000 1.020 146 D HN 0.335 nan 8.370 nan 0.000 0.474 147 S N -0.723 114.975 115.700 -0.004 0.000 2.572 147 S HA 0.577 5.047 4.470 0.000 0.000 0.274 147 S C -1.293 173.303 174.600 -0.006 0.000 1.150 147 S CA -0.747 57.450 58.200 -0.005 0.000 0.944 147 S CB 0.470 63.667 63.200 -0.004 0.000 1.071 147 S HN 0.100 nan 8.310 nan 0.000 0.479 148 I N 3.178 123.744 120.570 -0.008 0.000 2.433 148 I HA 0.459 4.629 4.170 0.000 0.000 0.292 148 I C -0.120 175.992 176.117 -0.010 0.000 1.001 148 I CA -0.600 60.695 61.300 -0.008 0.000 1.119 148 I CB 2.156 40.151 38.000 -0.009 0.000 1.289 148 I HN 0.564 nan 8.210 nan 0.000 0.438 149 S N 6.087 121.781 115.700 -0.009 0.000 2.474 149 S HA 0.686 5.156 4.470 0.000 0.000 0.321 149 S C -1.046 173.548 174.600 -0.010 0.000 1.080 149 S CA -0.468 57.726 58.200 -0.010 0.000 1.106 149 S CB 1.165 64.360 63.200 -0.009 0.000 0.984 149 S HN 0.445 nan 8.310 nan 0.000 0.464 150 V N 5.171 125.078 119.914 -0.012 0.000 3.007 150 V HA 0.542 4.662 4.120 0.000 0.000 0.311 150 V C -0.156 175.931 176.094 -0.012 0.000 1.120 150 V CA -0.710 61.584 62.300 -0.011 0.000 0.980 150 V CB 2.331 34.147 31.823 -0.011 0.000 1.033 150 V HN 0.970 nan 8.190 nan 0.000 0.429 151 N N 1.791 120.484 118.700 -0.011 0.000 2.245 151 N HA 0.164 4.904 4.740 0.000 0.000 0.185 151 N C -0.213 175.290 175.510 -0.012 0.000 1.036 151 N CA 0.888 53.931 53.050 -0.012 0.000 0.857 151 N CB 0.235 38.716 38.487 -0.010 0.000 1.015 151 N HN 0.732 nan 8.380 nan 0.000 0.436 152 D N -0.140 120.254 120.400 -0.011 0.000 2.732 152 D HA 0.325 4.966 4.640 0.000 0.000 0.229 152 D C -0.747 175.547 176.300 -0.010 0.000 1.152 152 D CA -0.309 53.684 54.000 -0.011 0.000 0.854 152 D CB 2.959 43.753 40.800 -0.010 0.000 1.590 152 D HN -0.054 nan 8.370 nan 0.000 0.468 153 M N 0.791 120.385 119.600 -0.010 0.000 2.433 153 M HA 0.320 4.800 4.480 0.000 0.000 0.290 153 M C -1.770 174.525 176.300 -0.009 0.000 1.173 153 M CA -0.242 55.052 55.300 -0.010 0.000 0.905 153 M CB 2.403 34.997 32.600 -0.010 0.000 1.692 153 M HN 0.155 nan 8.290 nan 0.000 0.462 154 T N 3.475 118.024 114.554 -0.009 0.000 2.792 154 T HA 0.601 4.951 4.350 0.000 0.000 0.280 154 T C -1.022 173.673 174.700 -0.008 0.000 0.990 154 T CA -0.524 61.571 62.100 -0.008 0.000 0.960 154 T CB 1.500 70.364 68.868 -0.008 0.000 0.939 154 T HN 0.456 nan 8.240 nan 0.000 0.439 155 V N 3.411 123.321 119.914 -0.007 0.000 2.384 155 V HA 0.320 4.440 4.120 0.000 0.000 0.287 155 V C 1.215 177.305 176.094 -0.006 0.000 1.020 155 V CA -0.488 61.808 62.300 -0.007 0.000 0.850 155 V CB 1.554 33.374 31.823 -0.006 0.000 0.987 155 V HN 1.085 nan 8.190 nan 0.000 0.436 156 S N 3.003 118.699 115.700 -0.007 0.000 2.470 156 S HA 0.139 4.609 4.470 0.000 0.000 0.222 156 S C 1.233 175.830 174.600 -0.005 0.000 1.024 156 S CA 0.506 58.703 58.200 -0.006 0.000 0.931 156 S CB 0.319 63.515 63.200 -0.008 0.000 0.791 156 S HN 0.817 nan 8.310 nan 0.000 0.513 157 G N 0.962 109.759 108.800 -0.005 0.000 3.223 157 G HA2 0.618 4.578 3.960 0.000 0.000 0.198 157 G HA3 0.618 4.578 3.960 0.000 0.000 0.198 157 G C -0.418 174.481 174.900 -0.002 0.000 1.980 157 G CA -0.164 44.934 45.100 -0.003 0.000 0.828 157 G HN 0.460 nan 8.290 nan 0.000 0.680 158 S N -1.135 114.564 115.700 -0.002 0.000 2.588 158 S HA 0.568 5.038 4.470 0.000 0.000 0.275 158 S C -1.133 173.466 174.600 -0.001 0.000 1.130 158 S CA -0.392 57.807 58.200 -0.001 0.000 0.855 158 S CB 1.859 65.059 63.200 0.000 0.000 1.116 158 S HN 0.378 nan 8.310 nan 0.000 0.472 159 I N 1.888 122.457 120.570 -0.001 0.000 2.354 159 I HA 0.328 4.498 4.170 0.000 0.000 0.292 159 I C -0.667 175.449 176.117 -0.001 0.000 0.989 159 I CA -0.455 60.844 61.300 -0.002 0.000 1.188 159 I CB 1.370 39.369 38.000 -0.003 0.000 1.342 159 I HN 0.546 nan 8.210 nan 0.000 0.457 160 D N 6.633 127.033 120.400 -0.000 0.000 2.317 160 D HA 0.430 5.070 4.640 0.000 0.000 0.234 160 D C -0.562 175.737 176.300 -0.001 0.000 1.112 160 D CA -0.367 53.634 54.000 0.001 0.000 0.840 160 D CB 1.163 41.964 40.800 0.003 0.000 1.078 160 D HN 0.310 nan 8.370 nan 0.000 0.486 161 V N 1.796 121.709 119.914 -0.002 0.000 2.881 161 V HA 0.778 4.898 4.120 0.000 0.000 0.316 161 V C -2.378 173.713 176.094 -0.005 0.000 1.070 161 V CA -2.080 60.217 62.300 -0.005 0.000 0.976 161 V CB 1.077 32.895 31.823 -0.008 0.000 1.038 161 V HN 0.425 nan 8.190 nan 0.000 0.446 162 P HA 0.392 nan 4.420 nan 0.000 0.268 162 P C -0.929 176.365 177.300 -0.011 0.000 1.205 162 P CA -0.021 63.075 63.100 -0.008 0.000 0.771 162 P CB 0.784 32.476 31.700 -0.013 0.000 0.858 163 V N 3.421 123.336 119.914 0.002 0.000 2.588 163 V HA 0.376 4.496 4.120 0.000 0.000 0.304 163 V C -0.163 175.952 176.094 0.036 0.000 1.042 163 V CA -0.543 61.765 62.300 0.013 0.000 0.877 163 V CB 1.697 33.534 31.823 0.023 0.000 0.996 163 V HN 0.476 nan 8.190 nan 0.000 0.425 164 Q N 1.951 121.786 119.800 0.057 0.000 2.375 164 Q HA 0.695 5.035 4.340 0.000 0.000 0.271 164 Q C -0.682 175.519 176.000 0.336 0.000 1.074 164 Q CA -0.620 55.276 55.803 0.156 0.000 0.808 164 Q CB 2.945 31.733 28.738 0.083 0.000 1.327 164 Q HN 0.953 nan 8.270 nan 0.000 0.441 165 T N -0.596 114.144 114.554 0.310 0.000 2.908 165 T HA 0.795 5.145 4.350 0.000 0.000 0.290 165 T C -1.025 173.699 174.700 0.041 0.000 1.034 165 T CA -0.822 61.401 62.100 0.205 0.000 1.010 165 T CB 1.542 70.467 68.868 0.095 0.000 1.068 165 T HN 0.392 nan 8.240 nan 0.000 0.481 166 L N 1.145 122.231 121.223 -0.229 0.000 2.526 166 L HA 0.658 4.998 4.340 0.000 0.000 0.263 166 L C -0.951 175.781 176.870 -0.228 0.000 0.943 166 L CA -0.140 54.476 54.840 -0.374 0.000 0.859 166 L CB 2.479 43.949 42.059 -0.981 0.000 1.313 166 L HN 0.931 nan 8.230 nan 0.000 0.406 167 T N 4.072 118.556 114.554 -0.116 0.000 2.771 167 T HA 0.680 5.030 4.350 0.000 0.000 0.281 167 T C -0.786 173.898 174.700 -0.027 0.000 0.982 167 T CA -0.363 61.712 62.100 -0.043 0.000 0.978 167 T CB 1.364 70.225 68.868 -0.011 0.000 0.930 167 T HN 0.361 nan 8.240 nan 0.000 0.447 168 V N 3.795 123.714 119.914 0.009 0.000 2.409 168 V HA 0.336 4.456 4.120 0.000 0.000 0.291 168 V C 0.030 176.171 176.094 0.079 0.000 1.020 168 V CA -0.895 61.430 62.300 0.042 0.000 0.848 168 V CB 1.730 33.584 31.823 0.051 0.000 0.990 168 V HN 0.753 nan 8.190 nan 0.000 0.430 169 E N 3.508 123.752 120.200 0.072 0.000 1.924 169 E HA 0.313 4.663 4.350 0.000 0.000 0.261 169 E C 1.115 177.769 176.600 0.091 0.000 1.088 169 E CA -0.091 56.354 56.400 0.075 0.000 0.909 169 E CB 1.331 31.063 29.700 0.053 0.000 1.112 169 E HN 0.786 nan 8.360 nan 0.000 0.425 170 A N 2.443 125.328 122.820 0.109 0.000 2.076 170 A HA 0.116 4.436 4.320 0.000 0.000 0.220 170 A C 1.161 178.805 177.584 0.099 0.000 1.160 170 A CA 1.230 53.340 52.037 0.122 0.000 0.653 170 A CB -0.252 18.833 19.000 0.141 0.000 0.801 170 A HN 0.684 nan 8.150 nan 0.000 0.455 171 G N -2.071 106.766 108.800 0.062 0.000 2.570 171 G HA2 0.067 4.027 3.960 0.000 0.000 0.686 171 G HA3 0.067 4.027 3.960 0.000 0.000 0.686 171 G C -0.068 174.813 174.900 -0.033 0.000 1.257 171 G CA -0.201 44.915 45.100 0.025 0.000 0.846 171 G HN 0.793 nan 8.290 nan 0.000 0.627 172 N N -0.825 117.833 118.700 -0.070 0.000 2.753 172 N HA -0.235 4.505 4.740 0.000 0.000 0.251 172 N C 1.668 177.095 175.510 -0.139 0.000 1.097 172 N CA 2.733 55.697 53.050 -0.144 0.000 0.786 172 N CB -1.088 37.251 38.487 -0.247 0.000 1.137 172 N HN 2.677 nan 8.380 nan 0.000 0.566 173 G N -0.575 108.182 108.800 -0.072 0.000 2.195 173 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 173 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 173 G C -0.057 174.839 174.900 -0.007 0.000 0.984 173 G CA 0.347 45.422 45.100 -0.042 0.000 0.633 173 G HN 0.415 nan 8.290 nan 0.000 0.525 174 L N 1.276 122.491 121.223 -0.013 0.000 2.367 174 L HA 0.697 5.037 4.340 0.000 0.000 0.275 174 L C 0.254 177.201 176.870 0.129 0.000 1.129 174 L CA -0.031 54.842 54.840 0.054 0.000 0.839 174 L CB 1.303 43.387 42.059 0.042 0.000 1.133 174 L HN 0.361 nan 8.230 nan 0.000 0.453 175 Q N 4.889 124.812 119.800 0.205 0.000 2.353 175 Q HA 0.579 4.920 4.340 0.000 0.000 0.268 175 Q C -1.917 174.265 176.000 0.303 0.000 1.045 175 Q CA -0.742 55.197 55.803 0.227 0.000 0.811 175 Q CB 1.566 30.439 28.738 0.225 0.000 1.305 175 Q HN 0.723 nan 8.270 nan 0.000 0.447 176 L N 2.721 124.081 121.223 0.228 0.000 2.341 176 L HA 0.489 4.829 4.340 0.000 0.000 0.278 176 L C -0.499 176.443 176.870 0.121 0.000 1.005 176 L CA -0.870 54.074 54.840 0.173 0.000 0.818 176 L CB 1.905 44.041 42.059 0.129 0.000 1.259 176 L HN 0.539 nan 8.230 nan 0.000 0.418 177 Q N 4.067 123.940 119.800 0.122 0.000 2.381 177 Q HA 0.452 4.792 4.340 0.000 0.000 0.263 177 Q C -1.602 174.412 176.000 0.023 0.000 1.030 177 Q CA -0.728 55.132 55.803 0.096 0.000 0.772 177 Q CB 1.628 30.494 28.738 0.214 0.000 1.232 177 Q HN 0.522 nan 8.270 nan 0.000 0.476 178 L N 2.589 123.789 121.223 -0.039 0.000 2.295 178 L HA 0.539 4.879 4.340 0.000 0.000 0.285 178 L C 0.175 177.104 176.870 0.099 0.000 1.035 178 L CA -0.153 54.685 54.840 -0.003 0.000 0.806 178 L CB 1.899 43.915 42.059 -0.071 0.000 1.214 178 L HN 0.380 nan 8.230 nan 0.000 0.426 179 T N 2.688 117.330 114.554 0.146 0.000 2.815 179 T HA 0.377 4.727 4.350 0.000 0.000 0.289 179 T C -0.531 174.248 174.700 0.132 0.000 1.000 179 T CA -0.734 61.464 62.100 0.163 0.000 0.958 179 T CB 1.172 70.083 68.868 0.072 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.284 123.769 120.400 0.141 0.000 2.274 180 K HA 0.488 4.808 4.320 0.000 0.000 0.262 180 K C -0.848 175.710 176.600 -0.069 0.000 0.961 180 K CA -0.758 55.486 56.287 -0.071 0.000 0.833 180 K CB 0.787 33.053 32.500 -0.391 0.000 1.102 180 K HN 0.425 nan 8.250 nan 0.000 0.436 181 K N 2.857 123.217 120.400 -0.067 0.000 2.316 181 K HA 0.172 4.492 4.320 0.000 0.000 0.251 181 K C -0.233 176.343 176.600 -0.040 0.000 0.934 181 K CA -0.864 55.399 56.287 -0.040 0.000 0.802 181 K CB 1.433 33.922 32.500 -0.019 0.000 1.171 181 K HN 0.804 nan 8.250 nan 0.000 0.426 182 N N 1.703 120.382 118.700 -0.035 0.000 2.753 182 N HA -0.273 4.467 4.740 0.000 0.000 0.251 182 N C -0.279 175.203 175.510 -0.046 0.000 1.097 182 N CA 1.401 54.432 53.050 -0.031 0.000 0.786 182 N CB -1.145 37.332 38.487 -0.017 0.000 1.137 182 N HN 0.974 nan 8.380 nan 0.000 0.566 183 N N -1.898 116.755 118.700 -0.077 0.000 2.800 183 N HA -0.238 4.502 4.740 0.000 0.000 0.250 183 N C 0.031 175.491 175.510 -0.084 0.000 1.078 183 N CA 1.846 54.832 53.050 -0.107 0.000 0.804 183 N CB -1.041 37.399 38.487 -0.079 0.000 1.135 183 N HN 0.748 nan 8.380 nan 0.000 0.565 184 D N -1.433 118.935 120.400 -0.052 0.000 3.050 184 D HA 0.187 4.827 4.640 0.000 0.000 0.281 184 D C -0.218 176.112 176.300 0.051 0.000 1.246 184 D CA -0.010 53.998 54.000 0.014 0.000 1.073 184 D CB -0.059 40.757 40.800 0.027 0.000 1.382 184 D HN 0.138 nan 8.370 nan 0.000 0.433 185 L N 2.525 123.779 121.223 0.052 0.000 2.313 185 L HA 0.469 4.809 4.340 0.000 0.000 0.282 185 L C -1.048 175.713 176.870 -0.181 0.000 1.092 185 L CA -0.176 54.655 54.840 -0.014 0.000 0.831 185 L CB 1.146 43.228 42.059 0.039 0.000 1.159 185 L HN -0.083 nan 8.230 nan 0.000 0.442 186 V N 6.875 126.554 119.914 -0.392 0.000 2.495 186 V HA 0.483 4.603 4.120 0.000 0.000 0.298 186 V C 0.030 175.897 176.094 -0.377 0.000 1.031 186 V CA -0.547 61.481 62.300 -0.454 0.000 0.871 186 V CB 1.710 33.018 31.823 -0.859 0.000 0.988 186 V HN 0.593 nan 8.190 nan 0.000 0.432 187 I N 4.481 124.939 120.570 -0.188 0.000 2.389 187 I HA 0.438 4.608 4.170 0.000 0.000 0.288 187 I C -0.617 175.440 176.117 -0.100 0.000 0.999 187 I CA -0.752 60.466 61.300 -0.137 0.000 1.129 187 I CB 2.022 39.963 38.000 -0.098 0.000 1.288 187 I HN 0.286 nan 8.210 nan 0.000 0.444 188 V N 7.172 127.007 119.914 -0.132 0.000 2.394 188 V HA 0.422 4.542 4.120 0.000 0.000 0.282 188 V C 0.101 175.978 176.094 -0.363 0.000 1.031 188 V CA -0.600 61.578 62.300 -0.204 0.000 0.881 188 V CB 1.428 33.119 31.823 -0.220 0.000 0.982 188 V HN 0.657 nan 8.190 nan 0.000 0.451 189 R N 4.047 124.377 120.500 -0.283 0.000 2.343 189 R HA 0.540 4.880 4.340 0.000 0.000 0.320 189 R C -1.275 174.785 176.300 -0.401 0.000 0.956 189 R CA -0.397 55.514 56.100 -0.313 0.000 0.836 189 R CB 1.350 31.622 30.300 -0.047 0.000 1.151 189 R HN 0.498 nan 8.270 nan 0.000 0.450 190 F N 3.112 122.879 119.950 -0.304 0.000 2.396 190 F HA 0.412 4.939 4.527 0.000 0.000 0.343 190 F C 0.203 175.646 175.800 -0.596 0.000 1.104 190 F CA 0.012 57.884 58.000 -0.213 0.000 1.161 190 F CB 0.469 39.481 39.000 0.021 0.000 1.146 190 F HN 0.319 nan 8.300 nan 0.000 0.522 191 F N -0.253 119.883 119.950 0.310 0.000 2.726 191 F HA 0.755 5.282 4.527 0.000 0.000 0.324 191 F C 0.625 176.517 175.800 0.152 0.000 1.140 191 F CA -0.684 57.430 58.000 0.189 0.000 0.964 191 F CB 1.076 40.150 39.000 0.123 0.000 1.399 191 F HN 0.720 nan 8.300 nan 0.000 0.491 192 G N 0.573 109.573 108.800 0.332 0.000 2.632 192 G HA2 0.127 4.087 3.960 0.000 0.000 0.224 192 G HA3 0.127 4.087 3.960 0.000 0.000 0.224 192 G C -1.182 173.792 174.900 0.124 0.000 1.341 192 G CA -0.456 44.751 45.100 0.179 0.000 0.880 192 G HN 0.951 nan 8.290 nan 0.000 0.566 193 S N -1.179 114.555 115.700 0.057 0.000 2.614 193 S HA 0.590 5.060 4.470 0.000 0.000 0.275 193 S C -0.180 174.387 174.600 -0.056 0.000 1.161 193 S CA -0.287 57.925 58.200 0.020 0.000 0.969 193 S CB 2.014 65.225 63.200 0.019 0.000 1.059 193 S HN 1.213 nan 8.310 nan 0.000 0.482 194 V N 3.327 123.176 119.914 -0.108 0.000 2.567 194 V HA 0.840 4.960 4.120 0.000 0.000 0.289 194 V C 0.228 176.159 176.094 -0.271 0.000 1.049 194 V CA -0.312 61.834 62.300 -0.257 0.000 0.969 194 V CB 1.351 32.886 31.823 -0.481 0.000 0.995 194 V HN 1.031 nan 8.190 nan 0.000 0.471 195 S N 2.007 117.525 115.700 -0.303 0.000 2.570 195 S HA 0.513 4.983 4.470 0.000 0.000 0.270 195 S C -0.525 173.895 174.600 -0.299 0.000 1.149 195 S CA -0.835 57.202 58.200 -0.271 0.000 0.837 195 S CB 1.164 64.253 63.200 -0.185 0.000 1.124 195 S HN 0.878 nan 8.310 nan 0.000 0.465 196 N N -0.543 117.991 118.700 -0.277 0.000 2.696 196 N HA -0.181 4.559 4.740 0.000 0.000 0.256 196 N C -1.092 174.209 175.510 -0.349 0.000 1.031 196 N CA 0.902 53.788 53.050 -0.274 0.000 0.730 196 N CB -1.375 36.984 38.487 -0.212 0.000 0.894 196 N HN 0.754 nan 8.380 nan 0.000 0.544 197 I N -0.103 120.208 120.570 -0.431 0.000 2.769 197 I HA 0.357 4.528 4.170 0.000 0.000 0.298 197 I C -1.045 174.817 176.117 -0.424 0.000 1.128 197 I CA -0.438 60.556 61.300 -0.511 0.000 1.031 197 I CB 2.025 39.549 38.000 -0.792 0.000 1.235 197 I HN 0.108 nan 8.210 nan 0.000 0.423 198 Q N 4.472 124.059 119.800 -0.356 0.000 2.387 198 Q HA 0.472 4.812 4.340 0.000 0.000 0.273 198 Q C -1.092 175.033 176.000 0.208 0.000 1.089 198 Q CA -1.178 54.531 55.803 -0.156 0.000 0.824 198 Q CB 2.038 30.511 28.738 -0.443 0.000 1.367 198 Q HN 0.523 nan 8.270 nan 0.000 0.443 199 K N -0.179 120.382 120.400 0.269 0.000 2.484 199 K HA 0.237 4.557 4.320 0.000 0.000 0.280 199 K C 0.626 177.209 176.600 -0.028 0.000 1.013 199 K CA 0.679 57.069 56.287 0.172 0.000 1.029 199 K CB 0.067 32.699 32.500 0.219 0.000 0.902 199 K HN 0.833 nan 8.250 nan 0.000 0.481 200 G N 2.194 110.536 108.800 -0.764 0.000 2.199 200 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 200 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 200 G C -0.678 173.927 174.900 -0.492 0.000 0.982 200 G CA -0.016 44.474 45.100 -1.017 0.000 0.632 200 G HN 0.680 nan 8.290 nan 0.000 0.529 201 W N 1.187 122.283 121.300 -0.341 0.000 2.316 201 W HA 0.620 5.280 4.660 0.000 0.000 0.321 201 W C 0.627 177.050 176.519 -0.159 0.000 1.203 201 W CA -0.759 56.477 57.345 -0.182 0.000 1.214 201 W CB 0.406 29.797 29.460 -0.116 0.000 1.169 201 W HN 0.252 nan 8.180 nan 0.000 0.561 202 N N 2.665 121.399 118.700 0.056 0.000 2.513 202 N HA 0.098 4.838 4.740 0.000 0.000 0.268 202 N C 0.006 175.585 175.510 0.115 0.000 1.180 202 N CA -0.372 52.699 53.050 0.036 0.000 0.948 202 N CB 0.418 38.929 38.487 0.041 0.000 1.083 202 N HN 0.128 nan 8.380 nan 0.000 0.455 203 M N 2.027 121.676 119.600 0.081 0.000 2.238 203 M HA 0.019 4.499 4.480 0.000 0.000 0.347 203 M C 1.401 177.775 176.300 0.123 0.000 1.173 203 M CA 0.128 55.475 55.300 0.078 0.000 1.147 203 M CB 0.661 33.304 32.600 0.072 0.000 1.547 203 M HN 0.721 nan 8.290 nan 0.000 0.455 204 S N 0.766 116.518 115.700 0.087 0.000 2.603 204 S HA 0.078 4.548 4.470 0.000 0.000 0.229 204 S C 0.904 175.569 174.600 0.108 0.000 0.972 204 S CA 0.310 58.568 58.200 0.097 0.000 0.935 204 S CB -0.392 62.834 63.200 0.042 0.000 0.769 204 S HN 0.842 nan 8.310 nan 0.000 0.536 205 G N 0.736 109.613 108.800 0.129 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 -0.633 174.388 174.900 0.203 0.000 1.326 205 G CA -0.588 44.588 45.100 0.127 0.000 1.020 205 G HN 0.287 nan 8.290 nan 0.000 0.586 206 T N 0.974 115.631 114.554 0.172 0.000 2.916 206 T HA 0.181 4.531 4.350 0.000 0.000 0.303 206 T C -0.669 174.244 174.700 0.355 0.000 1.025 206 T CA 0.176 62.395 62.100 0.197 0.000 1.142 206 T CB 0.520 69.458 68.868 0.116 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.932 123.256 121.300 0.040 0.000 2.215 207 W HA 0.417 5.077 4.660 0.000 0.000 0.342 207 W C -0.154 176.397 176.519 0.052 0.000 1.237 207 W CA -1.318 56.057 57.345 0.050 0.000 1.283 207 W CB 0.075 29.564 29.460 0.048 0.000 1.131 207 W HN 0.289 nan 8.180 nan 0.000 0.606 208 V N 3.653 123.715 119.914 0.248 0.000 2.585 208 V HA -0.098 4.022 4.120 0.000 0.000 0.296 208 V C 0.218 176.439 176.094 0.212 0.000 1.035 208 V CA -0.297 62.109 62.300 0.176 0.000 1.084 208 V CB -0.278 31.634 31.823 0.148 0.000 0.953 208 V HN 0.300 nan 8.190 nan 0.000 0.483 209 D N 3.366 123.873 120.400 0.180 0.000 2.472 209 D HA 0.031 4.671 4.640 0.000 0.000 0.237 209 D C 1.213 177.667 176.300 0.256 0.000 1.141 209 D CA 0.084 54.206 54.000 0.204 0.000 0.875 209 D CB 0.430 41.343 40.800 0.189 0.000 1.192 209 D HN 0.472 nan 8.370 nan 0.000 0.450 210 R N 2.542 123.164 120.500 0.203 0.000 2.134 210 R HA -0.181 4.159 4.340 0.000 0.000 0.248 210 R C -0.901 175.505 176.300 0.177 0.000 1.143 210 R CA 1.585 57.789 56.100 0.174 0.000 0.957 210 R CB -0.790 29.587 30.300 0.128 0.000 0.867 210 R HN 0.383 nan 8.270 nan 0.000 0.441 211 P HA -0.104 nan 4.420 nan 0.000 0.225 211 P C 0.211 177.498 177.300 -0.023 0.000 1.148 211 P CA 1.246 64.392 63.100 0.076 0.000 0.779 211 P CB 0.053 31.788 31.700 0.060 0.000 0.780 212 F N -1.491 118.527 119.950 0.113 0.000 2.678 212 F HA 0.200 4.727 4.527 0.000 0.000 0.305 212 F C 1.201 177.132 175.800 0.218 0.000 1.090 212 F CA -0.402 57.691 58.000 0.156 0.000 1.272 212 F CB 0.132 39.223 39.000 0.151 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.739 123.415 120.500 0.293 0.000 2.442 213 R HA 0.142 4.482 4.340 0.000 0.000 0.291 213 R C -2.341 174.069 176.300 0.184 0.000 1.069 213 R CA -1.451 54.771 56.100 0.203 0.000 1.022 213 R CB -0.181 30.210 30.300 0.151 0.000 0.976 213 R HN -0.066 nan 8.270 nan 0.000 0.443 214 P HA 0.082 nan 4.420 nan 0.000 0.278 214 P C -0.301 177.047 177.300 0.081 0.000 1.258 214 P CA -0.225 62.956 63.100 0.135 0.000 0.811 214 P CB 1.144 32.843 31.700 -0.003 0.000 1.063 215 A N 1.202 124.075 122.820 0.088 0.000 1.968 215 A HA 0.291 4.611 4.320 0.000 0.000 0.217 215 A C 1.185 178.792 177.584 0.040 0.000 1.169 215 A CA 1.534 53.606 52.037 0.060 0.000 0.638 215 A CB -0.790 18.245 19.000 0.058 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.377 121.464 122.820 0.035 0.000 2.413 216 A HA 0.582 4.902 4.320 0.000 0.000 0.307 216 A C -0.168 177.407 177.584 -0.015 0.000 1.087 216 A CA -0.322 51.724 52.037 0.014 0.000 0.750 216 A CB 0.822 19.835 19.000 0.022 0.000 1.296 216 A HN 0.898 nan 8.150 nan 0.000 0.423 217 V N 1.893 121.792 119.914 -0.024 0.000 2.644 217 V HA 0.140 4.260 4.120 0.000 0.000 0.305 217 V C -0.587 175.471 176.094 -0.061 0.000 1.053 217 V CA 0.722 62.997 62.300 -0.042 0.000 1.186 217 V CB 0.516 32.329 31.823 -0.016 0.000 0.895 217 V HN 0.771 nan 8.190 nan 0.000 0.490 218 Q N 4.981 124.714 119.800 -0.112 0.000 2.325 218 Q HA 0.431 4.771 4.340 0.000 0.000 0.270 218 Q C -0.613 175.357 176.000 -0.050 0.000 1.020 218 Q CA -0.230 55.496 55.803 -0.129 0.000 0.785 218 Q CB 1.903 30.440 28.738 -0.335 0.000 1.259 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.396 119.088 115.700 -0.013 0.000 2.430 219 S HA 0.491 4.961 4.470 0.000 0.000 0.289 219 S C 0.055 174.684 174.600 0.048 0.000 1.143 219 S CA -0.507 57.731 58.200 0.063 0.000 1.067 219 S CB 0.271 63.407 63.200 -0.106 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.768 125.088 121.223 0.162 0.000 2.298 220 L HA 0.482 4.823 4.340 0.000 0.000 0.284 220 L C -0.393 176.570 176.870 0.154 0.000 1.013 220 L CA -0.971 53.971 54.840 0.170 0.000 0.824 220 L CB 1.318 43.531 42.059 0.256 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.420 122.337 119.914 0.005 0.000 2.555 221 V HA 0.543 4.663 4.120 0.000 0.000 0.286 221 V C 0.830 176.757 176.094 -0.278 0.000 1.044 221 V CA -0.080 62.112 62.300 -0.179 0.000 1.026 221 V CB 1.043 32.767 31.823 -0.165 0.000 0.981 221 V HN 0.907 nan 8.190 nan 0.000 0.480 222 G N 2.477 110.693 108.800 -0.973 0.000 2.630 222 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 222 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 222 G C -1.489 172.814 174.900 -0.994 0.000 1.285 222 G CA -0.467 43.863 45.100 -1.282 0.000 0.958 222 G HN 0.742 nan 8.290 nan 0.000 0.479 223 H N -0.260 118.496 119.070 -0.524 0.000 2.768 223 H HA 0.482 5.038 4.556 0.000 0.000 0.371 223 H C -1.212 174.070 175.328 -0.076 0.000 1.151 223 H CA -0.618 55.282 56.048 -0.246 0.000 1.165 223 H CB 1.939 31.643 29.762 -0.097 0.000 1.722 223 H HN 0.195 nan 8.280 nan 0.000 0.543 224 F N 2.232 121.901 119.950 -0.468 0.000 2.413 224 F HA 0.318 4.845 4.527 0.000 0.000 0.359 224 F C 0.970 176.554 175.800 -0.359 0.000 1.122 224 F CA -0.419 57.427 58.000 -0.256 0.000 1.160 224 F CB 0.735 39.653 39.000 -0.137 0.000 1.146 224 F HN 0.531 nan 8.300 nan 0.000 0.514 225 A N 2.876 125.765 122.820 0.116 0.000 2.566 225 A HA 0.390 4.710 4.320 0.000 0.000 0.245 225 A C 1.376 179.037 177.584 0.130 0.000 1.056 225 A CA 0.625 52.757 52.037 0.160 0.000 0.757 225 A CB -0.791 18.306 19.000 0.162 0.000 0.979 225 A HN 1.609 nan 8.150 nan 0.000 0.508 226 G N 2.284 111.183 108.800 0.165 0.000 2.155 226 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 226 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 226 G C 0.316 175.285 174.900 0.114 0.000 0.983 226 G CA 0.824 46.001 45.100 0.128 0.000 0.676 226 G HN 0.989 nan 8.290 nan 0.000 0.528 227 R N -1.100 119.474 120.500 0.124 0.000 2.930 227 R HA 0.534 4.874 4.340 0.000 0.000 0.257 227 R C -0.467 175.953 176.300 0.199 0.000 1.107 227 R CA -0.897 55.263 56.100 0.101 0.000 0.999 227 R CB 0.785 31.114 30.300 0.049 0.000 1.209 227 R HN -0.039 nan 8.270 nan 0.000 0.486 228 D N 0.747 121.252 120.400 0.175 0.000 2.363 228 D HA 0.030 4.670 4.640 0.000 0.000 0.214 228 D C -0.110 176.321 176.300 0.218 0.000 1.093 228 D CA 0.457 54.589 54.000 0.219 0.000 0.837 228 D CB 0.506 41.384 40.800 0.130 0.000 0.948 228 D HN 0.500 nan 8.370 nan 0.000 0.507 229 T N -1.509 113.163 114.554 0.197 0.000 2.928 229 T HA 0.659 5.010 4.350 0.000 0.000 0.284 229 T C 0.365 175.245 174.700 0.299 0.000 1.008 229 T CA -0.674 61.582 62.100 0.259 0.000 1.057 229 T CB 2.146 71.176 68.868 0.269 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.921 116.784 115.700 0.272 0.000 2.704 230 S HA 0.922 5.392 4.470 0.000 0.000 0.296 230 S C -0.992 173.649 174.600 0.068 0.000 1.138 230 S CA -1.063 57.162 58.200 0.042 0.000 0.875 230 S CB 1.382 64.586 63.200 0.007 0.000 1.151 230 S HN 1.145 nan 8.310 nan 0.000 0.500 231 F N -1.771 117.990 119.950 -0.315 0.000 2.715 231 F HA 0.816 5.343 4.527 0.000 0.000 0.318 231 F C -0.853 174.756 175.800 -0.318 0.000 1.141 231 F CA -0.956 56.810 58.000 -0.389 0.000 0.950 231 F CB 1.233 39.812 39.000 -0.702 0.000 1.374 231 F HN 1.038 nan 8.300 nan 0.000 0.477 232 H N 0.518 119.392 119.070 -0.326 0.000 3.012 232 H HA 0.726 5.282 4.556 0.000 0.000 0.367 232 H C -1.976 173.296 175.328 -0.092 0.000 1.211 232 H CA -1.007 54.890 56.048 -0.253 0.000 1.139 232 H CB 2.228 31.890 29.762 -0.167 0.000 1.838 232 H HN 1.030 nan 8.280 nan 0.000 0.550 233 I N -0.147 120.460 120.570 0.063 0.000 2.740 233 I HA 0.498 4.668 4.170 0.000 0.000 0.303 233 I C -1.208 175.060 176.117 0.251 0.000 1.044 233 I CA -0.819 60.545 61.300 0.108 0.000 1.064 233 I CB 2.288 40.424 38.000 0.228 0.000 1.249 233 I HN 0.298 nan 8.210 nan 0.000 0.433 234 D N 5.163 125.710 120.400 0.246 0.000 2.303 234 D HA 0.512 5.152 4.640 0.000 0.000 0.236 234 D C -0.483 175.860 176.300 0.073 0.000 1.068 234 D CA 0.069 54.191 54.000 0.204 0.000 0.830 234 D CB 2.054 43.033 40.800 0.299 0.000 1.109 234 D HN 0.494 nan 8.370 nan 0.000 0.496 235 I N 3.101 123.663 120.570 -0.013 0.000 2.301 235 I HA 0.132 4.302 4.170 0.000 0.000 0.292 235 I C 0.400 176.449 176.117 -0.113 0.000 1.046 235 I CA -0.602 60.642 61.300 -0.092 0.000 1.282 235 I CB 0.335 38.225 38.000 -0.182 0.000 1.409 235 I HN 0.049 nan 8.210 nan 0.000 0.484 236 N N 8.275 126.907 118.700 -0.113 0.000 2.513 236 N HA 0.188 4.928 4.740 0.000 0.000 0.274 236 N C -1.746 173.717 175.510 -0.079 0.000 1.189 236 N CA -1.458 51.533 53.050 -0.097 0.000 0.975 236 N CB 0.932 39.340 38.487 -0.131 0.000 1.157 236 N HN 0.243 nan 8.380 nan 0.000 0.465 237 P HA -0.129 nan 4.420 nan 0.000 0.220 237 P C 0.756 178.074 177.300 0.029 0.000 1.144 237 P CA 1.193 64.295 63.100 0.003 0.000 0.800 237 P CB 0.137 31.846 31.700 0.016 0.000 0.772 238 N N -1.205 117.500 118.700 0.008 0.000 2.515 238 N HA 0.018 4.758 4.740 0.000 0.000 0.185 238 N C 1.344 176.926 175.510 0.121 0.000 1.109 238 N CA 1.174 54.273 53.050 0.082 0.000 0.903 238 N CB -0.947 37.605 38.487 0.109 0.000 0.969 238 N HN 0.215 nan 8.380 nan 0.000 0.450 239 G N -0.567 108.224 108.800 -0.015 0.000 2.213 239 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 239 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 239 G C 0.117 174.832 174.900 -0.309 0.000 0.992 239 G CA 0.298 45.408 45.100 0.017 0.000 0.632 239 G HN 0.868 nan 8.290 nan 0.000 0.511 240 S N 0.059 115.202 115.700 -0.927 0.000 2.584 240 S HA 0.662 5.133 4.470 0.000 0.000 0.270 240 S C 0.135 174.395 174.600 -0.567 0.000 1.346 240 S CA -0.131 57.217 58.200 -1.420 0.000 1.018 240 S CB 1.461 63.666 63.200 -1.660 0.000 0.899 240 S HN 0.702 nan 8.310 nan 0.000 0.542 241 I N 1.782 122.116 120.570 -0.393 0.000 2.418 241 I HA 0.289 4.459 4.170 0.000 0.000 0.287 241 I C -0.322 175.748 176.117 -0.078 0.000 1.008 241 I CA -0.459 60.766 61.300 -0.126 0.000 1.104 241 I CB 2.116 40.116 38.000 0.000 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 4.992 119.518 114.554 -0.046 0.000 2.795 242 T HA 0.174 4.524 4.350 0.000 0.000 0.282 242 T C -0.575 174.015 174.700 -0.183 0.000 0.980 242 T CA -0.379 61.642 62.100 -0.131 0.000 1.012 242 T CB 1.190 69.984 68.868 -0.124 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.782 124.831 121.300 -0.418 0.000 2.304 243 W HA 0.240 4.900 4.660 0.000 0.000 0.313 243 W C -1.227 174.913 176.519 -0.631 0.000 1.323 243 W CA -0.897 56.232 57.345 -0.359 0.000 1.223 243 W CB 0.550 29.876 29.460 -0.224 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.637 125.409 121.300 -0.879 0.000 2.407 244 W HA 0.274 4.934 4.660 0.000 0.000 0.370 244 W C 0.909 176.956 176.519 -0.786 0.000 0.928 244 W CA -0.476 56.387 57.345 -0.803 0.000 2.005 244 W CB 0.366 29.173 29.460 -1.088 0.000 1.171 244 W HN 0.391 nan 8.180 nan 0.000 0.572 245 G N 0.638 108.769 108.800 -1.116 0.000 2.525 245 G HA2 0.586 4.546 3.960 0.000 0.000 0.287 245 G HA3 0.586 4.546 3.960 0.000 0.000 0.287 245 G C -0.040 174.947 174.900 0.145 0.000 1.350 245 G CA -0.371 44.499 45.100 -0.383 0.000 1.039 245 G HN 0.096 nan 8.290 nan 0.000 0.513 246 A N -0.521 122.503 122.820 0.341 0.000 2.327 246 A HA 0.451 4.771 4.320 0.000 0.000 0.255 246 A C 0.448 178.251 177.584 0.365 0.000 1.099 246 A CA -0.497 51.716 52.037 0.292 0.000 0.801 246 A CB 0.016 19.134 19.000 0.197 0.000 1.062 246 A HN 0.575 nan 8.150 nan 0.000 0.496 247 N N 0.004 118.815 118.700 0.184 0.000 2.492 247 N HA 0.283 5.023 4.740 0.000 0.000 0.262 247 N C -0.629 174.870 175.510 -0.017 0.000 1.202 247 N CA 0.519 53.608 53.050 0.065 0.000 0.926 247 N CB 0.252 38.737 38.487 -0.004 0.000 1.078 247 N HN 0.471 nan 8.380 nan 0.000 0.454 248 I N 1.264 121.751 120.570 -0.138 0.000 2.404 248 I HA 0.176 4.346 4.170 0.000 0.000 0.293 248 I C 0.318 176.310 176.117 -0.210 0.000 0.992 248 I CA -1.105 60.075 61.300 -0.200 0.000 1.149 248 I CB 1.556 39.376 38.000 -0.301 0.000 1.315 248 I HN 0.495 nan 8.210 nan 0.000 0.446 249 D N 5.221 125.517 120.400 -0.174 0.000 2.440 249 D HA 0.079 4.719 4.640 0.000 0.000 0.269 249 D C 1.094 177.298 176.300 -0.160 0.000 1.249 249 D CA -0.547 53.361 54.000 -0.154 0.000 1.055 249 D CB 0.527 41.255 40.800 -0.120 0.000 1.104 249 D HN 0.613 nan 8.370 nan 0.000 0.561 250 K N -1.196 119.125 120.400 -0.132 0.000 2.113 250 K HA -0.110 4.210 4.320 0.000 0.000 0.208 250 K C 0.301 176.833 176.600 -0.114 0.000 1.047 250 K CA 1.026 57.242 56.287 -0.119 0.000 0.928 250 K CB -1.051 31.392 32.500 -0.095 0.000 0.716 250 K HN 0.340 nan 8.250 nan 0.000 0.446 251 T N 4.189 118.677 114.554 -0.109 0.000 2.784 251 T HA 0.160 4.510 4.350 0.000 0.000 0.291 251 T C -2.434 172.194 174.700 -0.120 0.000 0.942 251 T CA -1.207 60.833 62.100 -0.101 0.000 1.161 251 T CB 0.961 69.775 68.868 -0.090 0.000 0.885 251 T HN 0.169 nan 8.240 nan 0.000 0.534 252 P HA 0.362 nan 4.420 nan 0.000 0.275 252 P C -0.553 176.693 177.300 -0.091 0.000 1.227 252 P CA -0.388 62.650 63.100 -0.103 0.000 0.781 252 P CB 0.491 32.149 31.700 -0.070 0.000 0.906 253 I N 1.251 121.763 120.570 -0.097 0.000 2.406 253 I HA 0.482 4.652 4.170 0.000 0.000 0.290 253 I C 0.341 176.515 176.117 0.095 0.000 0.999 253 I CA -1.278 59.985 61.300 -0.061 0.000 1.124 253 I CB 1.856 39.683 38.000 -0.290 0.000 1.289 253 I HN 0.267 nan 8.210 nan 0.000 0.441 254 A N 4.251 127.148 122.820 0.128 0.000 2.520 254 A HA 0.441 4.761 4.320 0.000 0.000 0.245 254 A C 0.411 178.139 177.584 0.240 0.000 1.072 254 A CA 0.058 52.192 52.037 0.161 0.000 0.761 254 A CB -0.235 18.850 19.000 0.141 0.000 1.004 254 A HN 0.757 nan 8.150 nan 0.000 0.499 255 T N 1.856 116.514 114.554 0.173 0.000 2.770 255 T HA 0.782 5.132 4.350 0.000 0.000 0.283 255 T C -0.227 174.582 174.700 0.182 0.000 0.988 255 T CA -0.964 61.221 62.100 0.142 0.000 0.957 255 T CB 1.269 70.092 68.868 -0.075 0.000 0.930 255 T HN 0.677 nan 8.240 nan 0.000 0.443 256 R N 1.238 121.854 120.500 0.194 0.000 2.869 256 R HA 0.931 5.271 4.340 0.000 0.000 0.263 256 R C -0.009 176.404 176.300 0.188 0.000 1.066 256 R CA -0.559 55.612 56.100 0.117 0.000 0.960 256 R CB 1.730 32.079 30.300 0.082 0.000 1.221 256 R HN 1.307 nan 8.270 nan 0.000 0.474 257 G N 0.918 109.773 108.800 0.092 0.000 2.375 257 G HA2 -0.086 3.874 3.960 0.000 0.000 0.663 257 G HA3 -0.086 3.874 3.960 0.000 0.000 0.663 257 G C -1.712 173.177 174.900 -0.018 0.000 1.391 257 G CA -1.032 44.123 45.100 0.091 0.000 0.949 257 G HN 0.375 nan 8.290 nan 0.000 0.646 258 N N -0.277 118.381 118.700 -0.070 0.000 2.400 258 N HA 0.757 5.497 4.740 0.000 0.000 0.288 258 N C 0.300 175.741 175.510 -0.115 0.000 1.024 258 N CA 0.474 53.441 53.050 -0.138 0.000 0.894 258 N CB 2.011 40.440 38.487 -0.097 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.197 108.505 108.800 -0.163 0.000 2.617 259 G HA2 0.566 4.526 3.960 0.000 0.000 0.306 259 G HA3 0.566 4.526 3.960 0.000 0.000 0.306 259 G C -1.035 173.823 174.900 -0.070 0.000 1.360 259 G CA -0.392 44.657 45.100 -0.086 0.000 0.983 259 G HN 0.391 nan 8.290 nan 0.000 0.496 260 S N -0.107 115.554 115.700 -0.064 0.000 2.532 260 S HA 0.849 5.319 4.470 0.000 0.000 0.301 260 S C -1.113 173.452 174.600 -0.059 0.000 1.083 260 S CA -0.547 57.579 58.200 -0.124 0.000 1.025 260 S CB 1.339 64.417 63.200 -0.203 0.000 1.056 260 S HN 0.866 nan 8.310 nan 0.000 0.494 261 Y N -0.863 119.301 120.300 -0.228 0.000 2.609 261 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 261 Y C -2.038 173.727 175.900 -0.226 0.000 1.129 261 Y CA -1.722 56.241 58.100 -0.228 0.000 1.040 261 Y CB 0.488 38.905 38.460 -0.071 0.000 1.310 261 Y HN 0.403 nan 8.280 nan 0.000 0.460 262 F N 2.447 122.498 119.950 0.169 0.000 2.421 262 F HA 0.523 5.050 4.527 0.000 0.000 0.337 262 F C 0.992 176.906 175.800 0.189 0.000 1.105 262 F CA -1.094 56.951 58.000 0.075 0.000 1.049 262 F CB 1.453 40.482 39.000 0.049 0.000 1.139 262 F HN 0.604 nan 8.300 nan 0.000 0.479 263 I N 1.231 121.982 120.570 0.302 0.000 2.277 263 I HA -0.123 4.047 4.170 0.000 0.000 0.243 263 I C 1.079 177.294 176.117 0.164 0.000 1.094 263 I CA 1.004 62.449 61.300 0.242 0.000 1.393 263 I CB -0.121 37.956 38.000 0.129 0.000 1.078 263 I HN 0.482 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.466 120.400 0.110 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.309 56.287 0.037 0.000 0.838 264 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543