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 2x5a_1_M 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 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 0.000 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 I N 2.621 123.180 120.570 -0.018 0.000 2.321 3 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 3 I C 0.246 176.325 176.117 -0.062 0.000 0.998 3 I CA -0.860 60.421 61.300 -0.031 0.000 1.227 3 I CB 1.462 39.430 38.000 -0.053 0.000 1.368 3 I HN 0.388 nan 8.210 nan 0.000 0.466 4 K N 5.834 126.196 120.400 -0.063 0.000 2.263 4 K HA 0.349 4.669 4.320 -0.000 0.000 0.272 4 K C -0.862 175.497 176.600 -0.402 0.000 1.033 4 K CA -0.465 55.692 56.287 -0.216 0.000 0.884 4 K CB 1.079 33.502 32.500 -0.128 0.000 1.107 4 K HN 0.537 nan 8.250 nan 0.000 0.460 5 N N 2.854 121.259 118.700 -0.492 0.000 2.414 5 N HA 0.199 4.939 4.740 -0.000 0.000 0.256 5 N C 0.145 175.374 175.510 -0.468 0.000 1.029 5 N CA -0.229 52.545 53.050 -0.459 0.000 0.948 5 N CB 0.531 38.412 38.487 -1.010 0.000 1.102 5 N HN 0.388 nan 8.380 nan 0.000 0.496 6 F N -0.058 119.986 119.950 0.156 0.000 2.298 6 F HA 0.081 4.608 4.527 -0.000 0.000 0.282 6 F C 1.628 177.418 175.800 -0.016 0.000 1.045 6 F CA 0.130 58.178 58.000 0.080 0.000 1.280 6 F CB 0.079 39.093 39.000 0.024 0.000 1.114 6 F HN 0.244 nan 8.300 nan 0.000 0.546 7 T N 2.199 116.678 114.554 -0.124 0.000 4.099 7 T HA 0.268 4.618 4.350 -0.000 0.000 0.223 7 T C -0.822 173.392 174.700 -0.811 0.000 0.968 7 T CA 0.354 62.217 62.100 -0.395 0.000 0.966 7 T CB -1.455 67.182 68.868 -0.384 0.000 1.328 7 T HN -0.134 nan 8.240 nan 0.000 0.783 8 F N 0.454 120.385 119.950 -0.033 0.000 2.629 8 F HA 0.573 5.100 4.527 -0.000 0.000 0.316 8 F C -0.128 175.781 175.800 0.183 0.000 1.081 8 F CA -2.418 55.563 58.000 -0.030 0.000 0.954 8 F CB 1.232 40.016 39.000 -0.360 0.000 1.337 8 F HN 0.244 nan 8.300 nan 0.000 0.474 9 F N 0.509 120.640 119.950 0.302 0.000 2.443 9 F HA 0.594 5.121 4.527 -0.000 0.000 0.353 9 F C -0.173 175.841 175.800 0.357 0.000 1.101 9 F CA -0.324 57.831 58.000 0.259 0.000 1.226 9 F CB 0.796 39.891 39.000 0.158 0.000 1.140 9 F HN 0.254 nan 8.300 nan 0.000 0.557 10 S N 7.259 123.014 115.700 0.092 0.000 2.434 10 S HA 0.246 4.716 4.470 -0.000 0.000 0.318 10 S C -1.777 172.694 174.600 -0.215 0.000 1.062 10 S CA -0.865 57.246 58.200 -0.147 0.000 1.116 10 S CB 1.067 64.242 63.200 -0.042 0.000 0.977 10 S HN 0.582 nan 8.310 nan 0.000 0.480 11 P HA -0.081 nan 4.420 nan 0.000 0.216 11 P C 0.514 177.807 177.300 -0.013 0.000 1.150 11 P CA 1.128 64.124 63.100 -0.174 0.000 0.843 11 P CB 0.146 31.702 31.700 -0.239 0.000 0.787 12 N N -1.868 116.781 118.700 -0.085 0.000 2.275 12 N HA 0.097 4.837 4.740 -0.000 0.000 0.236 12 N C -0.184 175.302 175.510 -0.041 0.000 1.154 12 N CA 0.097 53.118 53.050 -0.048 0.000 0.866 12 N CB 0.211 38.656 38.487 -0.071 0.000 1.093 12 N HN -0.112 nan 8.380 nan 0.000 0.515 13 S N -0.683 115.004 115.700 -0.022 0.000 3.358 13 S HA -0.182 4.288 4.470 -0.000 0.000 0.309 13 S C 1.366 175.948 174.600 -0.030 0.000 1.247 13 S CA 1.726 59.928 58.200 0.002 0.000 0.961 13 S CB -1.696 61.521 63.200 0.027 0.000 1.074 13 S HN 0.732 nan 8.310 nan 0.000 0.625 14 T N -3.502 110.997 114.554 -0.091 0.000 2.966 14 T HA 0.303 4.653 4.350 -0.000 0.000 0.254 14 T C 1.097 175.679 174.700 -0.197 0.000 0.961 14 T CA 0.405 62.442 62.100 -0.105 0.000 0.915 14 T CB 0.138 68.951 68.868 -0.091 0.000 1.186 14 T HN 0.175 nan 8.240 nan 0.000 0.505 15 E N 1.730 121.712 120.200 -0.364 0.000 2.049 15 E HA 0.028 4.378 4.350 -0.000 0.000 0.198 15 E C -0.332 175.771 176.600 -0.828 0.000 1.007 15 E CA 1.391 57.338 56.400 -0.754 0.000 0.809 15 E CB -0.261 28.715 29.700 -1.205 0.000 0.749 15 E HN 0.653 nan 8.360 nan 0.000 0.450 16 F N 0.927 120.845 119.950 -0.054 0.000 2.449 16 F HA 0.320 4.847 4.527 -0.000 0.000 0.329 16 F C -2.184 173.641 175.800 0.041 0.000 1.245 16 F CA -2.890 55.084 58.000 -0.043 0.000 1.193 16 F CB 0.460 39.445 39.000 -0.026 0.000 1.425 16 F HN -0.151 nan 8.300 nan 0.000 0.544 17 P HA 0.182 nan 4.420 nan 0.000 0.280 17 P C -0.539 176.954 177.300 0.321 0.000 1.244 17 P CA -0.205 63.008 63.100 0.189 0.000 0.784 17 P CB 2.415 34.186 31.700 0.118 0.000 0.913 18 V N 2.779 122.856 119.914 0.270 0.000 2.347 18 V HA 0.696 4.816 4.120 -0.000 0.000 0.280 18 V C 0.238 176.386 176.094 0.090 0.000 1.021 18 V CA -0.200 62.251 62.300 0.252 0.000 0.847 18 V CB 0.662 32.604 31.823 0.198 0.000 0.990 18 V HN 0.713 nan 8.190 nan 0.000 0.444 19 G N 4.186 113.001 108.800 0.024 0.000 2.537 19 G HA2 0.377 4.337 3.960 -0.000 0.000 0.273 19 G HA3 0.377 4.337 3.960 -0.000 0.000 0.273 19 G C 0.991 175.851 174.900 -0.068 0.000 1.189 19 G CA 0.102 45.196 45.100 -0.009 0.000 0.881 19 G HN 1.426 nan 8.290 nan 0.000 0.535 20 S N 0.366 116.053 115.700 -0.021 0.000 2.399 20 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 20 S C 1.955 176.532 174.600 -0.038 0.000 1.022 20 S CA 1.519 59.714 58.200 -0.009 0.000 0.983 20 S CB -0.364 62.858 63.200 0.036 0.000 0.803 20 S HN 0.743 nan 8.310 nan 0.000 0.480 21 N N 2.712 121.382 118.700 -0.049 0.000 2.270 21 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 21 N C 1.080 176.507 175.510 -0.139 0.000 1.016 21 N CA 1.502 54.522 53.050 -0.050 0.000 0.870 21 N CB -1.165 37.309 38.487 -0.022 0.000 0.979 21 N HN 0.631 nan 8.380 nan 0.000 0.431 22 N N 0.503 119.045 118.700 -0.262 0.000 2.270 22 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 22 N C 0.737 175.978 175.510 -0.448 0.000 1.016 22 N CA 1.104 53.859 53.050 -0.492 0.000 0.870 22 N CB 0.013 37.923 38.487 -0.962 0.000 0.979 22 N HN 0.188 nan 8.380 nan 0.000 0.431 23 D N -0.290 119.876 120.400 -0.390 0.000 2.213 23 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 23 D C 2.104 178.043 176.300 -0.603 0.000 0.961 23 D CA 0.559 54.199 54.000 -0.600 0.000 0.853 23 D CB -0.491 39.997 40.800 -0.519 0.000 0.967 23 D HN 0.271 nan 8.370 nan 0.000 0.496 24 G N 0.982 109.652 108.800 -0.217 0.000 2.446 24 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 24 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 24 G C 1.644 176.509 174.900 -0.059 0.000 1.168 24 G CA 0.696 45.782 45.100 -0.024 0.000 0.771 24 G HN 0.246 nan 8.290 nan 0.000 0.551 25 K N -0.482 119.853 120.400 -0.107 0.000 2.057 25 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 25 K C 2.395 178.921 176.600 -0.123 0.000 1.049 25 K CA 1.006 57.237 56.287 -0.093 0.000 0.931 25 K CB -0.266 32.182 32.500 -0.086 0.000 0.714 25 K HN 0.292 nan 8.250 nan 0.000 0.440 26 L N 0.244 121.333 121.223 -0.223 0.000 2.017 26 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 26 L C 1.921 178.729 176.870 -0.102 0.000 1.073 26 L CA 1.760 56.469 54.840 -0.218 0.000 0.745 26 L CB -0.556 41.287 42.059 -0.360 0.000 0.894 26 L HN 0.110 nan 8.230 nan 0.000 0.432 27 Y N -0.681 119.588 120.300 -0.051 0.000 2.293 27 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 27 Y C 2.501 178.367 175.900 -0.056 0.000 1.137 27 Y CA 1.246 59.318 58.100 -0.046 0.000 1.202 27 Y CB -0.943 37.499 38.460 -0.031 0.000 0.990 27 Y HN 0.230 nan 8.280 nan 0.000 0.537 28 M N -1.361 118.271 119.600 0.054 0.000 2.254 28 M HA -0.174 4.306 4.480 -0.000 0.000 0.265 28 M C 1.873 178.151 176.300 -0.036 0.000 1.066 28 M CA 1.528 56.807 55.300 -0.035 0.000 1.123 28 M CB -0.282 32.235 32.600 -0.139 0.000 1.388 28 M HN 0.230 nan 8.290 nan 0.000 0.425 29 M N -0.471 119.115 119.600 -0.023 0.000 2.349 29 M HA -0.060 4.420 4.480 -0.000 0.000 0.266 29 M C 1.818 178.117 176.300 -0.002 0.000 1.076 29 M CA 0.997 56.286 55.300 -0.018 0.000 1.126 29 M CB -0.111 32.477 32.600 -0.019 0.000 1.392 29 M HN 0.225 nan 8.290 nan 0.000 0.440 30 L N -0.951 120.283 121.223 0.018 0.000 1.982 30 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 30 L C 2.628 179.504 176.870 0.009 0.000 1.078 30 L CA 1.521 56.375 54.840 0.024 0.000 0.749 30 L CB -0.994 41.101 42.059 0.060 0.000 0.894 30 L HN 0.195 nan 8.230 nan 0.000 0.436 31 T N -0.675 113.885 114.554 0.009 0.000 3.007 31 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 31 T C 1.087 175.778 174.700 -0.015 0.000 1.107 31 T CA 0.925 63.020 62.100 -0.008 0.000 1.118 31 T CB -0.507 68.353 68.868 -0.014 0.000 0.889 31 T HN 0.671 nan 8.240 nan 0.000 0.506 32 G N 2.196 110.986 108.800 -0.017 0.000 2.326 32 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.286 32 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.286 32 G C -0.113 174.767 174.900 -0.032 0.000 1.096 32 G CA 0.446 45.533 45.100 -0.023 0.000 1.003 32 G HN 0.828 nan 8.290 nan 0.000 0.503 33 M N -0.842 118.728 119.600 -0.050 0.000 2.578 33 M HA 0.851 5.331 4.480 -0.000 0.000 0.321 33 M C -0.229 176.001 176.300 -0.117 0.000 1.182 33 M CA -0.906 54.354 55.300 -0.066 0.000 0.965 33 M CB 1.890 34.453 32.600 -0.062 0.000 1.694 33 M HN 0.156 nan 8.290 nan 0.000 0.461 34 D N 0.689 121.026 120.400 -0.105 0.000 2.592 34 D HA 0.242 4.882 4.640 -0.000 0.000 0.259 34 D C -0.140 176.064 176.300 -0.160 0.000 1.144 34 D CA -0.475 53.442 54.000 -0.139 0.000 1.080 34 D CB 0.253 41.040 40.800 -0.022 0.000 1.225 34 D HN 0.701 nan 8.370 nan 0.000 0.619 35 Y N -0.878 119.443 120.300 0.035 0.000 2.632 35 Y HA 0.147 4.697 4.550 -0.000 0.000 0.301 35 Y C 1.692 177.620 175.900 0.047 0.000 1.172 35 Y CA 0.344 58.470 58.100 0.042 0.000 1.328 35 Y CB -0.001 38.482 38.460 0.038 0.000 1.016 35 Y HN 0.107 nan 8.280 nan 0.000 0.529 36 R N -1.177 119.407 120.500 0.140 0.000 2.432 36 R HA 0.170 4.510 4.340 -0.000 0.000 0.260 36 R C 0.425 176.768 176.300 0.072 0.000 0.935 36 R CA 0.198 56.361 56.100 0.104 0.000 1.080 36 R CB 0.627 30.978 30.300 0.085 0.000 1.155 36 R HN 0.002 nan 8.270 nan 0.000 0.531 37 T N 0.307 114.894 114.554 0.055 0.000 2.838 37 T HA 0.576 4.926 4.350 -0.000 0.000 0.292 37 T C -1.316 173.403 174.700 0.031 0.000 1.113 37 T CA -0.738 61.383 62.100 0.036 0.000 1.008 37 T CB 1.377 70.253 68.868 0.014 0.000 1.259 37 T HN 0.087 nan 8.240 nan 0.000 0.520 38 I N -0.343 120.237 120.570 0.017 0.000 3.239 38 I HA 0.762 4.932 4.170 -0.000 0.000 0.314 38 I C -1.396 174.694 176.117 -0.045 0.000 1.126 38 I CA -1.336 59.956 61.300 -0.013 0.000 0.973 38 I CB 1.919 39.911 38.000 -0.013 0.000 1.252 38 I HN 0.519 nan 8.210 nan 0.000 0.463 39 R N 2.627 123.076 120.500 -0.085 0.000 2.480 39 R HA 0.596 4.936 4.340 -0.000 0.000 0.306 39 R C -0.754 175.448 176.300 -0.163 0.000 0.958 39 R CA -0.629 55.412 56.100 -0.098 0.000 0.861 39 R CB 1.911 32.166 30.300 -0.075 0.000 1.171 39 R HN 0.714 nan 8.270 nan 0.000 0.445 40 R N 2.333 122.734 120.500 -0.166 0.000 2.604 40 R HA 0.422 4.762 4.340 -0.000 0.000 0.281 40 R C -1.485 174.662 176.300 -0.255 0.000 1.020 40 R CA -0.713 55.249 56.100 -0.230 0.000 0.899 40 R CB 1.915 32.108 30.300 -0.178 0.000 1.205 40 R HN 0.477 nan 8.270 nan 0.000 0.450 41 K N 2.315 122.498 120.400 -0.362 0.000 2.565 41 K HA 0.301 4.621 4.320 -0.000 0.000 0.249 41 K C -1.713 174.508 176.600 -0.631 0.000 0.958 41 K CA -0.475 55.463 56.287 -0.582 0.000 0.806 41 K CB 1.334 33.259 32.500 -0.959 0.000 1.194 41 K HN 0.397 nan 8.250 nan 0.000 0.434 42 D N 4.605 124.754 120.400 -0.418 0.000 2.393 42 D HA 0.109 4.749 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 -0.107 53.761 54.000 -0.220 0.000 0.882 42 D CB 0.223 40.991 40.800 -0.055 0.000 1.038 42 D HN 0.593 nan 8.370 nan 0.000 0.499 43 W N 1.834 123.145 121.300 0.019 0.000 2.402 43 W HA -0.113 4.547 4.660 -0.000 0.000 0.286 43 W C 1.081 177.611 176.519 0.018 0.000 1.221 43 W CA 0.172 57.526 57.345 0.015 0.000 1.257 43 W CB 0.073 29.541 29.460 0.013 0.000 1.120 43 W HN 0.220 nan 8.180 nan 0.000 0.551 44 S N -1.266 114.556 115.700 0.203 0.000 2.548 44 S HA 0.557 5.027 4.470 -0.000 0.000 0.286 44 S C -0.371 174.277 174.600 0.079 0.000 1.098 44 S CA -1.045 57.228 58.200 0.122 0.000 0.930 44 S CB 1.777 65.048 63.200 0.118 0.000 1.070 44 S HN -0.125 nan 8.310 nan 0.000 0.480 45 S N 3.399 119.127 115.700 0.047 0.000 2.537 45 S HA 0.306 4.776 4.470 -0.000 0.000 0.286 45 S C -2.258 172.349 174.600 0.011 0.000 1.299 45 S CA -0.401 57.813 58.200 0.022 0.000 1.067 45 S CB -0.265 62.939 63.200 0.006 0.000 0.864 45 S HN 0.593 nan 8.310 nan 0.000 0.494 46 P HA 0.205 nan 4.420 nan 0.000 0.269 46 P C -0.946 176.290 177.300 -0.107 0.000 1.215 46 P CA -0.180 62.860 63.100 -0.100 0.000 0.780 46 P CB 0.376 31.923 31.700 -0.257 0.000 0.898 47 L N 3.004 124.158 121.223 -0.115 0.000 2.313 47 L HA 0.404 4.744 4.340 -0.000 0.000 0.283 47 L C 0.215 177.025 176.870 -0.100 0.000 1.013 47 L CA -0.708 54.083 54.840 -0.081 0.000 0.816 47 L CB 1.113 43.145 42.059 -0.044 0.000 1.236 47 L HN 0.258 nan 8.230 nan 0.000 0.419 48 N N 2.038 120.689 118.700 -0.082 0.000 2.426 48 N HA 0.397 5.137 4.740 -0.000 0.000 0.275 48 N C -0.539 174.941 175.510 -0.050 0.000 1.019 48 N CA -0.314 52.691 53.050 -0.075 0.000 0.941 48 N CB 1.839 40.283 38.487 -0.070 0.000 1.123 48 N HN 0.575 nan 8.380 nan 0.000 0.486 49 T N -1.034 113.494 114.554 -0.043 0.000 2.965 49 T HA 0.701 5.051 4.350 -0.000 0.000 0.306 49 T C 0.498 175.184 174.700 -0.024 0.000 0.991 49 T CA -0.343 61.740 62.100 -0.028 0.000 1.001 49 T CB 1.589 70.444 68.868 -0.022 0.000 0.984 49 T HN 0.676 nan 8.240 nan 0.000 0.446 50 A N 3.507 126.315 122.820 -0.020 0.000 5.483 50 A HA -0.187 4.133 4.320 -0.000 0.000 0.309 50 A C 0.576 178.147 177.584 -0.020 0.000 1.898 50 A CA 1.047 53.074 52.037 -0.017 0.000 0.716 50 A CB -1.633 17.361 19.000 -0.011 0.000 1.309 50 A HN 1.130 nan 8.150 nan 0.000 0.380 51 L N 1.674 122.888 121.223 -0.015 0.000 2.796 51 L HA 0.311 4.651 4.340 -0.000 0.000 0.235 51 L C -0.012 176.850 176.870 -0.014 0.000 1.344 51 L CA -0.078 54.753 54.840 -0.016 0.000 1.245 51 L CB -0.942 41.111 42.059 -0.009 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.220 118.906 118.700 -0.024 0.000 2.405 52 N HA 0.350 5.090 4.740 -0.000 0.000 0.274 52 N C -1.563 173.913 175.510 -0.058 0.000 1.170 52 N CA -0.398 52.637 53.050 -0.025 0.000 0.848 52 N CB 3.510 41.989 38.487 -0.014 0.000 1.629 52 N HN -0.127 nan 8.380 nan 0.000 0.481 53 V N 1.397 121.262 119.914 -0.081 0.000 2.444 53 V HA 0.306 4.426 4.120 -0.000 0.000 0.294 53 V C -0.654 175.308 176.094 -0.219 0.000 1.022 53 V CA -0.432 61.750 62.300 -0.197 0.000 0.850 53 V CB 1.594 33.238 31.823 -0.297 0.000 0.992 53 V HN 0.674 nan 8.190 nan 0.000 0.426 54 Q N 5.587 125.258 119.800 -0.216 0.000 2.340 54 Q HA 0.394 4.734 4.340 -0.000 0.000 0.259 54 Q C -1.749 174.141 176.000 -0.185 0.000 0.964 54 Q CA -0.633 55.101 55.803 -0.116 0.000 0.900 54 Q CB 1.074 29.790 28.738 -0.037 0.000 1.228 54 Q HN 0.796 nan 8.270 nan 0.000 0.449 55 Y N 3.042 123.385 120.300 0.072 0.000 2.539 55 Y HA 0.033 4.583 4.550 -0.000 0.000 0.352 55 Y C 1.702 177.642 175.900 0.068 0.000 1.004 55 Y CA 0.111 58.259 58.100 0.080 0.000 1.278 55 Y CB 0.983 39.509 38.460 0.110 0.000 1.136 55 Y HN 0.759 nan 8.280 nan 0.000 0.528 56 T N -1.347 113.297 114.554 0.150 0.000 2.732 56 T HA -0.105 4.245 4.350 -0.000 0.000 0.261 56 T C 0.647 175.432 174.700 0.141 0.000 1.040 56 T CA 1.241 63.410 62.100 0.115 0.000 1.145 56 T CB -0.024 68.890 68.868 0.076 0.000 0.866 56 T HN 0.420 nan 8.240 nan 0.000 0.427 57 N N 0.883 119.690 118.700 0.177 0.000 2.827 57 N HA 0.260 5.000 4.740 -0.000 0.000 0.240 57 N C -2.026 173.646 175.510 0.270 0.000 1.352 57 N CA -0.241 52.939 53.050 0.217 0.000 0.760 57 N CB 1.281 39.900 38.487 0.220 0.000 1.426 57 N HN 0.225 nan 8.380 nan 0.000 0.561 58 T N 0.990 115.657 114.554 0.188 0.000 2.824 58 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 58 T C -0.486 174.192 174.700 -0.036 0.000 0.993 58 T CA -0.336 61.795 62.100 0.053 0.000 0.967 58 T CB 1.198 70.076 68.868 0.017 0.000 0.960 58 T HN 0.198 nan 8.240 nan 0.000 0.441 59 S N 2.693 118.355 115.700 -0.064 0.000 2.475 59 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 59 S C -0.421 173.909 174.600 -0.450 0.000 1.119 59 S CA -0.662 57.427 58.200 -0.185 0.000 1.085 59 S CB 0.525 63.914 63.200 0.314 0.000 1.028 59 S HN 0.519 nan 8.310 nan 0.000 0.489 60 I N 2.752 122.813 120.570 -0.848 0.000 2.647 60 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 60 I C -1.094 174.490 176.117 -0.888 0.000 1.078 60 I CA -0.639 60.104 61.300 -0.930 0.000 1.048 60 I CB 1.922 39.176 38.000 -1.243 0.000 1.239 60 I HN 0.456 nan 8.210 nan 0.000 0.421 61 I N 4.964 125.282 120.570 -0.419 0.000 2.382 61 I HA 0.639 4.809 4.170 -0.000 0.000 0.286 61 I C -0.237 175.829 176.117 -0.085 0.000 1.002 61 I CA -0.350 60.849 61.300 -0.169 0.000 1.135 61 I CB 1.690 39.672 38.000 -0.030 0.000 1.288 61 I HN 0.601 nan 8.210 nan 0.000 0.448 62 A N 4.281 127.138 122.820 0.061 0.000 2.353 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.299 62 A C 0.584 178.281 177.584 0.189 0.000 1.089 62 A CA -0.111 52.016 52.037 0.151 0.000 0.736 62 A CB 1.208 20.371 19.000 0.271 0.000 1.195 62 A HN 1.099 nan 8.150 nan 0.000 0.447 63 G N 1.259 110.142 108.800 0.138 0.000 2.249 63 G HA2 0.140 4.100 3.960 -0.000 0.000 0.273 63 G HA3 0.140 4.100 3.960 -0.000 0.000 0.273 63 G C 1.624 176.587 174.900 0.104 0.000 1.036 63 G CA 1.300 46.489 45.100 0.149 0.000 0.824 63 G HN 2.834 nan 8.290 nan 0.000 0.504 64 G N -1.765 107.078 108.800 0.072 0.000 2.184 64 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 64 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 64 G C 0.486 175.532 174.900 0.243 0.000 0.975 64 G CA 0.877 46.066 45.100 0.147 0.000 0.642 64 G HN 1.060 nan 8.290 nan 0.000 0.536 65 R N -0.316 120.317 120.500 0.223 0.000 2.229 65 R HA 0.482 4.822 4.340 -0.000 0.000 0.328 65 R C -0.534 175.937 176.300 0.284 0.000 1.009 65 R CA -1.032 55.230 56.100 0.270 0.000 0.864 65 R CB 0.773 31.226 30.300 0.255 0.000 1.085 65 R HN 0.313 nan 8.270 nan 0.000 0.453 66 Y N 4.665 125.045 120.300 0.133 0.000 2.313 66 Y HA 0.449 4.999 4.550 -0.000 0.000 0.332 66 Y C -0.808 175.178 175.900 0.143 0.000 1.071 66 Y CA -0.854 57.252 58.100 0.010 0.000 1.169 66 Y CB 0.614 39.041 38.460 -0.056 0.000 1.192 66 Y HN 0.551 nan 8.280 nan 0.000 0.487 67 F N 1.987 121.512 119.950 -0.708 0.000 2.654 67 F HA 0.626 5.153 4.527 -0.000 0.000 0.308 67 F C -1.523 173.889 175.800 -0.647 0.000 1.108 67 F CA -1.259 56.423 58.000 -0.531 0.000 0.957 67 F CB 1.292 40.146 39.000 -0.244 0.000 1.309 67 F HN 0.371 nan 8.300 nan 0.000 0.446 68 E N 2.427 122.499 120.200 -0.212 0.000 2.191 68 E HA 0.596 4.946 4.350 -0.000 0.000 0.274 68 E C -1.339 175.273 176.600 0.021 0.000 0.948 68 E CA -1.008 55.307 56.400 -0.142 0.000 0.802 68 E CB 2.558 32.236 29.700 -0.037 0.000 1.137 68 E HN 0.624 nan 8.360 nan 0.000 0.397 69 L N 4.305 125.538 121.223 0.016 0.000 2.301 69 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 69 L C -0.866 176.071 176.870 0.112 0.000 1.022 69 L CA -0.405 54.480 54.840 0.074 0.000 0.854 69 L CB 0.264 42.346 42.059 0.038 0.000 1.226 69 L HN 0.329 nan 8.230 nan 0.000 0.429 70 L N 3.911 125.194 121.223 0.101 0.000 2.295 70 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 70 L C 0.098 177.024 176.870 0.094 0.000 1.018 70 L CA -0.583 54.313 54.840 0.095 0.000 0.841 70 L CB 0.949 43.049 42.059 0.068 0.000 1.218 70 L HN 0.639 nan 8.230 nan 0.000 0.424 71 N N 1.598 120.361 118.700 0.105 0.000 2.705 71 N HA -0.230 4.510 4.740 -0.000 0.000 0.255 71 N C -0.377 175.194 175.510 0.102 0.000 1.008 71 N CA 0.431 53.536 53.050 0.091 0.000 0.742 71 N CB -0.548 37.975 38.487 0.062 0.000 0.906 71 N HN 0.575 nan 8.380 nan 0.000 0.541 72 E N 0.804 121.096 120.200 0.153 0.000 2.092 72 E HA 0.299 4.649 4.350 -0.000 0.000 0.271 72 E C -0.863 175.863 176.600 0.210 0.000 0.919 72 E CA -0.367 56.136 56.400 0.171 0.000 0.760 72 E CB 0.905 30.718 29.700 0.187 0.000 1.106 72 E HN 0.144 nan 8.360 nan 0.000 0.408 73 T N 3.674 118.310 114.554 0.137 0.000 2.799 73 T HA 0.441 4.791 4.350 -0.000 0.000 0.286 73 T C -0.606 174.169 174.700 0.124 0.000 0.973 73 T CA -0.601 61.563 62.100 0.106 0.000 1.035 73 T CB 1.009 69.910 68.868 0.054 0.000 0.932 73 T HN 0.235 nan 8.240 nan 0.000 0.469 74 V N 2.757 122.750 119.914 0.131 0.000 2.384 74 V HA 0.654 4.774 4.120 -0.000 0.000 0.287 74 V C 0.422 176.556 176.094 0.067 0.000 1.020 74 V CA -1.194 61.182 62.300 0.128 0.000 0.850 74 V CB 1.279 33.226 31.823 0.207 0.000 0.987 74 V HN 1.091 nan 8.190 nan 0.000 0.436 75 A N 6.369 129.221 122.820 0.053 0.000 2.401 75 A HA 0.765 5.085 4.320 -0.000 0.000 0.259 75 A C -0.430 177.170 177.584 0.028 0.000 1.103 75 A CA -0.151 51.904 52.037 0.031 0.000 0.789 75 A CB 0.172 19.188 19.000 0.027 0.000 1.035 75 A HN 0.809 nan 8.150 nan 0.000 0.491 76 L N 1.407 122.638 121.223 0.013 0.000 2.322 76 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 76 L C 0.394 177.268 176.870 0.006 0.000 1.012 76 L CA -0.841 54.004 54.840 0.008 0.000 0.815 76 L CB 1.659 43.712 42.059 -0.009 0.000 1.295 76 L HN 0.762 nan 8.230 nan 0.000 0.438 77 K N 0.522 120.927 120.400 0.008 0.000 2.205 77 K HA 0.427 4.747 4.320 -0.000 0.000 0.279 77 K C 0.056 176.656 176.600 0.000 0.000 1.027 77 K CA -0.378 55.914 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 0.778 nan 8.250 nan 0.000 0.466 78 G N 2.510 111.310 108.800 -0.000 0.000 2.527 78 G HA2 0.070 4.030 3.960 -0.000 0.000 0.248 78 G HA3 0.070 4.030 3.960 -0.000 0.000 0.248 78 G C -0.462 174.436 174.900 -0.004 0.000 1.231 78 G CA -0.219 44.878 45.100 -0.004 0.000 0.838 78 G HN 0.999 nan 8.290 nan 0.000 0.570 79 D N -1.036 119.359 120.400 -0.008 0.000 2.701 79 D HA -0.155 4.485 4.640 -0.000 0.000 0.235 79 D C 0.306 176.603 176.300 -0.004 0.000 1.155 79 D CA 1.566 55.562 54.000 -0.007 0.000 0.649 79 D CB -0.760 40.039 40.800 -0.003 0.000 1.050 79 D HN 0.397 nan 8.370 nan 0.000 0.425 80 S N -1.573 114.122 115.700 -0.009 0.000 2.618 80 S HA 0.651 5.121 4.470 -0.000 0.000 0.277 80 S C -0.616 173.967 174.600 -0.030 0.000 1.138 80 S CA -0.879 57.319 58.200 -0.004 0.000 0.844 80 S CB 2.363 65.569 63.200 0.010 0.000 1.127 80 S HN -0.034 nan 8.310 nan 0.000 0.474 81 V N 2.842 122.738 119.914 -0.030 0.000 2.334 81 V HA 0.343 4.463 4.120 -0.000 0.000 0.267 81 V C -0.647 175.356 176.094 -0.153 0.000 1.040 81 V CA -0.680 61.545 62.300 -0.126 0.000 0.866 81 V CB 0.269 32.019 31.823 -0.122 0.000 1.019 81 V HN 0.733 nan 8.190 nan 0.000 0.468 82 N N 4.171 122.755 118.700 -0.194 0.000 2.422 82 N HA 0.442 5.182 4.740 -0.000 0.000 0.266 82 N C -1.146 174.218 175.510 -0.243 0.000 1.007 82 N CA -0.404 52.581 53.050 -0.109 0.000 0.941 82 N CB 0.833 39.289 38.487 -0.053 0.000 1.115 82 N HN 0.565 nan 8.380 nan 0.000 0.492 83 Y N 2.513 122.818 120.300 0.009 0.000 2.454 83 Y HA 0.293 4.843 4.550 -0.000 0.000 0.345 83 Y C 0.074 175.949 175.900 -0.041 0.000 0.970 83 Y CA -0.878 57.197 58.100 -0.042 0.000 1.204 83 Y CB 0.475 38.961 38.460 0.042 0.000 1.122 83 Y HN 0.303 nan 8.280 nan 0.000 0.514 84 I N 4.670 125.142 120.570 -0.164 0.000 2.396 84 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 84 I C -0.103 175.762 176.117 -0.419 0.000 1.056 84 I CA -0.541 60.600 61.300 -0.265 0.000 1.365 84 I CB -0.271 37.453 38.000 -0.461 0.000 1.407 84 I HN 0.581 nan 8.210 nan 0.000 0.509 85 H N 3.635 122.669 119.070 -0.061 0.000 2.529 85 H HA 0.702 5.258 4.556 -0.000 0.000 0.348 85 H C -0.056 175.437 175.328 0.274 0.000 1.152 85 H CA -0.642 55.473 56.048 0.111 0.000 1.202 85 H CB 1.799 31.614 29.762 0.089 0.000 1.562 85 H HN 0.722 nan 8.280 nan 0.000 0.515 86 A N 2.952 126.065 122.820 0.489 0.000 2.260 86 A HA 0.394 4.714 4.320 -0.000 0.000 0.314 86 A C -0.539 177.162 177.584 0.195 0.000 1.257 86 A CA -0.827 51.411 52.037 0.335 0.000 0.871 86 A CB 0.125 19.352 19.000 0.379 0.000 1.166 86 A HN 0.759 nan 8.150 nan 0.000 0.522 87 N N 2.495 121.238 118.700 0.072 0.000 2.407 87 N HA 0.455 5.195 4.740 -0.000 0.000 0.277 87 N C -1.262 174.218 175.510 -0.050 0.000 0.995 87 N CA -0.116 52.952 53.050 0.029 0.000 0.903 87 N CB 1.882 40.381 38.487 0.020 0.000 1.218 87 N HN 0.552 nan 8.380 nan 0.000 0.487 88 I N 1.140 121.692 120.570 -0.030 0.000 2.355 88 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 88 I C -0.413 175.684 176.117 -0.033 0.000 0.999 88 I CA -0.559 60.707 61.300 -0.057 0.000 1.163 88 I CB 1.426 39.410 38.000 -0.026 0.000 1.316 88 I HN 0.257 nan 8.210 nan 0.000 0.454 89 D N 6.934 127.308 120.400 -0.044 0.000 2.440 89 D HA 0.308 4.948 4.640 -0.000 0.000 0.252 89 D C 0.624 176.907 176.300 -0.028 0.000 1.180 89 D CA -0.404 53.578 54.000 -0.031 0.000 0.894 89 D CB 1.479 42.261 40.800 -0.030 0.000 1.111 89 D HN 0.418 nan 8.370 nan 0.000 0.544 90 L N 2.266 123.478 121.223 -0.018 0.000 2.362 90 L HA -0.072 4.268 4.340 -0.000 0.000 0.219 90 L C 2.330 179.194 176.870 -0.009 0.000 1.134 90 L CA 1.303 56.137 54.840 -0.010 0.000 0.807 90 L CB -0.482 41.577 42.059 -0.001 0.000 0.927 90 L HN 0.470 nan 8.230 nan 0.000 0.447 91 T N -3.983 110.564 114.554 -0.012 0.000 2.951 91 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 91 T C 1.270 175.964 174.700 -0.010 0.000 1.073 91 T CA 0.382 62.476 62.100 -0.009 0.000 1.134 91 T CB -0.101 68.761 68.868 -0.010 0.000 0.884 91 T HN 0.135 nan 8.240 nan 0.000 0.479 92 Q N 1.953 121.743 119.800 -0.015 0.000 3.026 92 Q HA 0.241 4.581 4.340 -0.000 0.000 0.258 92 Q C 1.141 177.131 176.000 -0.016 0.000 1.388 92 Q CA 0.021 55.813 55.803 -0.017 0.000 1.000 92 Q CB 0.042 28.766 28.738 -0.024 0.000 1.634 92 Q HN 0.435 nan 8.270 nan 0.000 0.571 93 T N 0.917 115.466 114.554 -0.009 0.000 2.649 93 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 93 T C 1.563 176.261 174.700 -0.005 0.000 1.036 93 T CA 2.099 64.197 62.100 -0.004 0.000 1.157 93 T CB 0.225 69.094 68.868 0.001 0.000 0.861 93 T HN 0.641 nan 8.240 nan 0.000 0.445 94 A N 1.210 124.026 122.820 -0.006 0.000 1.930 94 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 94 A C 1.166 178.743 177.584 -0.012 0.000 1.176 94 A CA 0.725 52.759 52.037 -0.005 0.000 0.632 94 A CB 0.108 19.106 19.000 -0.003 0.000 0.819 94 A HN 0.503 nan 8.150 nan 0.000 0.445 95 N N -0.153 118.534 118.700 -0.022 0.000 2.750 95 N HA 0.187 4.927 4.740 -0.000 0.000 0.253 95 N C -2.513 172.964 175.510 -0.055 0.000 1.408 95 N CA -0.899 52.129 53.050 -0.037 0.000 0.780 95 N CB 1.455 39.924 38.487 -0.030 0.000 1.191 95 N HN 0.223 nan 8.380 nan 0.000 0.511 96 P HA -0.013 nan 4.420 nan 0.000 0.225 96 P C 0.437 177.656 177.300 -0.135 0.000 1.156 96 P CA 0.652 63.705 63.100 -0.079 0.000 0.787 96 P CB 0.733 32.397 31.700 -0.061 0.000 0.802 97 V N 0.749 120.539 119.914 -0.206 0.000 2.513 97 V HA 0.486 4.606 4.120 -0.000 0.000 0.299 97 V C 0.295 176.261 176.094 -0.214 0.000 1.035 97 V CA -0.424 61.678 62.300 -0.331 0.000 0.889 97 V CB 1.562 32.941 31.823 -0.740 0.000 0.988 97 V HN 0.210 nan 8.190 nan 0.000 0.440 98 S N 4.708 120.313 115.700 -0.158 0.000 2.564 98 S HA 0.812 5.282 4.470 -0.000 0.000 0.274 98 S C -1.261 173.337 174.600 -0.003 0.000 1.124 98 S CA -0.890 57.272 58.200 -0.063 0.000 0.869 98 S CB 1.655 64.835 63.200 -0.033 0.000 1.105 98 S HN 0.470 nan 8.310 nan 0.000 0.472 99 L N 2.350 123.607 121.223 0.056 0.000 2.331 99 L HA 0.819 5.159 4.340 -0.000 0.000 0.275 99 L C -0.001 176.939 176.870 0.117 0.000 1.022 99 L CA -0.645 54.276 54.840 0.136 0.000 0.812 99 L CB 2.071 44.243 42.059 0.188 0.000 1.257 99 L HN 1.013 nan 8.230 nan 0.000 0.435 100 S N 0.882 116.667 115.700 0.143 0.000 2.569 100 S HA 0.850 5.320 4.470 -0.000 0.000 0.280 100 S C -0.857 173.829 174.600 0.143 0.000 1.111 100 S CA -0.817 57.447 58.200 0.106 0.000 0.887 100 S CB 2.167 65.396 63.200 0.047 0.000 1.095 100 S HN 0.717 nan 8.310 nan 0.000 0.476 101 A N 1.787 124.672 122.820 0.109 0.000 2.267 101 A HA 0.727 5.047 4.320 -0.000 0.000 0.315 101 A C -0.227 177.427 177.584 0.116 0.000 1.297 101 A CA -0.627 51.479 52.037 0.115 0.000 0.865 101 A CB 0.329 19.372 19.000 0.071 0.000 1.165 101 A HN 0.834 nan 8.150 nan 0.000 0.513 102 E N 0.855 121.171 120.200 0.193 0.000 2.263 102 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 102 E C 0.693 177.435 176.600 0.238 0.000 0.923 102 E CA -0.240 56.250 56.400 0.151 0.000 0.802 102 E CB 1.538 31.255 29.700 0.028 0.000 1.228 102 E HN 0.669 nan 8.360 nan 0.000 0.417 103 T N -1.784 112.861 114.554 0.151 0.000 3.035 103 T HA 0.188 4.538 4.350 -0.000 0.000 0.268 103 T C 0.599 175.406 174.700 0.179 0.000 1.109 103 T CA 0.471 62.672 62.100 0.168 0.000 1.119 103 T CB 0.093 69.008 68.868 0.078 0.000 0.900 103 T HN 0.424 nan 8.240 nan 0.000 0.503 104 A N 0.850 123.676 122.820 0.009 0.000 2.593 104 A HA 0.640 4.960 4.320 -0.000 0.000 0.290 104 A C -0.979 176.268 177.584 -0.561 0.000 1.126 104 A CA -0.943 50.844 52.037 -0.417 0.000 0.695 104 A CB 0.891 19.763 19.000 -0.213 0.000 1.290 104 A HN 0.123 nan 8.150 nan 0.000 0.414 105 N N 1.501 119.703 118.700 -0.829 0.000 2.415 105 N HA 0.077 4.817 4.740 -0.000 0.000 0.250 105 N C -0.741 174.759 175.510 -0.017 0.000 1.127 105 N CA -0.010 52.844 53.050 -0.327 0.000 0.945 105 N CB 0.021 38.325 38.487 -0.305 0.000 1.196 105 N HN 0.486 nan 8.380 nan 0.000 0.499 106 N N 1.478 120.346 118.700 0.279 0.000 2.376 106 N HA 0.034 4.774 4.740 -0.000 0.000 0.249 106 N C -0.587 175.010 175.510 0.145 0.000 1.140 106 N CA -0.085 53.023 53.050 0.095 0.000 0.870 106 N CB 0.239 38.662 38.487 -0.107 0.000 1.124 106 N HN 0.289 nan 8.380 nan 0.000 0.505 107 S N 1.860 117.676 115.700 0.194 0.000 2.544 107 S HA -0.018 4.452 4.470 -0.000 0.000 0.290 107 S C 1.407 176.061 174.600 0.089 0.000 1.276 107 S CA -0.270 58.023 58.200 0.154 0.000 1.075 107 S CB 0.373 63.639 63.200 0.111 0.000 0.849 107 S HN 0.527 nan 8.310 nan 0.000 0.494 108 N N 1.959 120.706 118.700 0.080 0.000 2.250 108 N HA 0.138 4.878 4.740 -0.000 0.000 0.190 108 N C 1.003 176.537 175.510 0.040 0.000 1.116 108 N CA 0.470 53.545 53.050 0.042 0.000 0.881 108 N CB -0.401 38.097 38.487 0.018 0.000 1.006 108 N HN 0.768 nan 8.380 nan 0.000 0.491 109 G N 0.231 109.075 108.800 0.073 0.000 2.225 109 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 109 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 109 G C -0.272 174.623 174.900 -0.008 0.000 1.024 109 G CA 0.455 45.614 45.100 0.098 0.000 0.784 109 G HN 0.324 nan 8.290 nan 0.000 0.507 110 V N 0.979 120.846 119.914 -0.078 0.000 2.485 110 V HA 0.144 4.264 4.120 -0.000 0.000 0.287 110 V C 0.878 176.652 176.094 -0.534 0.000 1.022 110 V CA 0.041 62.221 62.300 -0.200 0.000 1.067 110 V CB 1.428 33.182 31.823 -0.114 0.000 0.967 110 V HN 0.413 nan 8.190 nan 0.000 0.479 111 D N 5.185 125.197 120.400 -0.646 0.000 2.455 111 D HA 0.073 4.713 4.640 -0.000 0.000 0.234 111 D C 1.182 177.181 176.300 -0.502 0.000 1.224 111 D CA -0.221 53.170 54.000 -1.015 0.000 0.999 111 D CB 0.470 40.977 40.800 -0.489 0.000 1.072 111 D HN 0.607 nan 8.370 nan 0.000 0.514 112 I N 0.311 120.626 120.570 -0.425 0.000 2.928 112 I HA -0.035 4.135 4.170 -0.000 0.000 0.266 112 I C 1.113 177.220 176.117 -0.017 0.000 1.234 112 I CA 0.292 61.521 61.300 -0.119 0.000 1.483 112 I CB -0.063 37.921 38.000 -0.028 0.000 1.097 112 I HN 0.015 nan 8.210 nan 0.000 0.455 113 N N 1.475 120.203 118.700 0.048 0.000 2.424 113 N HA 0.001 4.741 4.740 -0.000 0.000 0.178 113 N C 1.035 176.569 175.510 0.040 0.000 1.060 113 N CA 0.622 53.722 53.050 0.083 0.000 0.901 113 N CB -0.099 38.484 38.487 0.161 0.000 0.979 113 N HN 0.567 nan 8.380 nan 0.000 0.451 114 N N -0.490 118.219 118.700 0.015 0.000 2.445 114 N HA 0.104 4.844 4.740 -0.000 0.000 0.204 114 N C 0.891 176.394 175.510 -0.011 0.000 1.098 114 N CA 0.304 53.360 53.050 0.010 0.000 0.859 114 N CB 1.485 39.986 38.487 0.024 0.000 1.249 114 N HN 0.071 nan 8.380 nan 0.000 0.462 115 G N 0.296 109.071 108.800 -0.041 0.000 3.105 115 G HA2 0.464 4.424 3.960 -0.000 0.000 0.277 115 G HA3 0.464 4.424 3.960 -0.000 0.000 0.277 115 G C -0.660 174.212 174.900 -0.047 0.000 1.375 115 G CA -0.271 44.804 45.100 -0.041 0.000 0.962 115 G HN 0.105 nan 8.290 nan 0.000 0.541 116 S N -1.697 113.978 115.700 -0.040 0.000 2.669 116 S HA 0.837 5.307 4.470 -0.000 0.000 0.270 116 S C 0.429 174.999 174.600 -0.049 0.000 1.225 116 S CA 0.347 58.525 58.200 -0.036 0.000 0.991 116 S CB 1.240 64.425 63.200 -0.025 0.000 0.987 116 S HN 2.557 nan 8.310 nan 0.000 0.552 117 G N -0.854 107.921 108.800 -0.041 0.000 2.440 117 G HA2 0.180 4.140 3.960 -0.000 0.000 0.684 117 G HA3 0.180 4.140 3.960 -0.000 0.000 0.684 117 G C -1.339 173.537 174.900 -0.041 0.000 1.309 117 G CA -0.540 44.534 45.100 -0.043 0.000 0.931 117 G HN 1.318 nan 8.290 nan 0.000 0.612 118 V N 0.917 120.811 119.914 -0.034 0.000 2.407 118 V HA 0.583 4.703 4.120 -0.000 0.000 0.278 118 V C 0.539 176.623 176.094 -0.018 0.000 1.037 118 V CA -0.604 61.682 62.300 -0.024 0.000 0.900 118 V CB 1.280 33.090 31.823 -0.021 0.000 0.983 118 V HN 0.991 nan 8.190 nan 0.000 0.459 119 L N 6.601 127.822 121.223 -0.002 0.000 2.290 119 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 119 L C -0.085 176.825 176.870 0.067 0.000 1.078 119 L CA 0.289 55.147 54.840 0.030 0.000 0.815 119 L CB 0.484 42.582 42.059 0.065 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.820 125.274 120.400 0.090 0.000 2.323 120 K HA 0.672 4.992 4.320 -0.000 0.000 0.259 120 K C -1.633 175.096 176.600 0.216 0.000 0.947 120 K CA -0.743 55.631 56.287 0.146 0.000 0.819 120 K CB 2.512 35.067 32.500 0.093 0.000 1.109 120 K HN 0.447 nan 8.250 nan 0.000 0.429 121 V N 3.614 123.690 119.914 0.270 0.000 2.612 121 V HA 0.207 4.327 4.120 -0.000 0.000 0.301 121 V C -1.014 175.185 176.094 0.175 0.000 1.059 121 V CA -0.813 61.620 62.300 0.221 0.000 0.886 121 V CB 1.472 33.409 31.823 0.190 0.000 1.007 121 V HN 1.048 nan 8.190 nan 0.000 0.426 122 C N 7.126 126.401 119.300 -0.042 0.000 2.585 122 C HA 0.534 4.994 4.460 -0.000 0.000 0.406 122 C C 1.136 176.112 174.990 -0.023 0.000 1.312 122 C CA 0.194 59.015 59.018 -0.327 0.000 1.924 122 C CB -0.539 26.912 27.740 -0.481 0.000 2.578 122 C HN 0.975 nan 8.230 nan 0.000 0.580 123 F N 1.723 121.610 119.950 -0.106 0.000 2.789 123 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 123 F C -0.020 175.756 175.800 -0.040 0.000 1.079 123 F CA -0.344 57.619 58.000 -0.062 0.000 1.205 123 F CB -0.011 38.947 39.000 -0.070 0.000 1.046 123 F HN 0.348 nan 8.300 nan 0.000 0.586 124 D N 0.857 120.952 120.400 -0.508 0.000 2.756 124 D HA 0.534 5.174 4.640 -0.000 0.000 0.226 124 D C -1.179 174.955 176.300 -0.277 0.000 1.186 124 D CA -0.238 53.576 54.000 -0.310 0.000 0.845 124 D CB 3.015 43.622 40.800 -0.321 0.000 1.610 124 D HN 0.094 nan 8.370 nan 0.000 0.465 125 I N 1.745 122.190 120.570 -0.210 0.000 2.411 125 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 125 I C -0.659 175.320 176.117 -0.230 0.000 1.012 125 I CA -0.864 60.251 61.300 -0.308 0.000 1.119 125 I CB 1.849 39.650 38.000 -0.332 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.933 124.709 119.914 -0.229 0.000 2.334 126 V HA 0.351 4.471 4.120 -0.000 0.000 0.281 126 V C 0.210 176.214 176.094 -0.149 0.000 1.016 126 V CA -0.426 61.783 62.300 -0.151 0.000 0.832 126 V CB 1.566 33.324 31.823 -0.109 0.000 0.999 126 V HN 0.685 nan 8.190 nan 0.000 0.439 127 T N 4.006 118.487 114.554 -0.121 0.000 2.845 127 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 127 T C 0.369 175.029 174.700 -0.067 0.000 0.980 127 T CA -0.340 61.703 62.100 -0.096 0.000 1.071 127 T CB 1.299 70.115 68.868 -0.086 0.000 0.941 127 T HN 0.888 nan 8.240 nan 0.000 0.487 128 T N -0.490 114.033 114.554 -0.052 0.000 2.942 128 T HA 0.781 5.131 4.350 -0.000 0.000 0.289 128 T C 0.367 175.051 174.700 -0.028 0.000 1.044 128 T CA -0.851 61.226 62.100 -0.038 0.000 1.023 128 T CB 1.641 70.490 68.868 -0.032 0.000 1.123 128 T HN 0.569 nan 8.240 nan 0.000 0.512 129 S N -0.168 115.518 115.700 -0.023 0.000 2.667 129 S HA 0.653 5.123 4.470 -0.000 0.000 0.292 129 S C 1.616 176.208 174.600 -0.013 0.000 1.108 129 S CA -0.285 57.905 58.200 -0.017 0.000 0.992 129 S CB 0.396 63.587 63.200 -0.016 0.000 1.269 129 S HN 1.144 nan 8.310 nan 0.000 0.528 130 G N -0.240 108.554 108.800 -0.010 0.000 2.572 130 G HA2 0.098 4.058 3.960 -0.000 0.000 0.216 130 G HA3 0.098 4.058 3.960 -0.000 0.000 0.216 130 G C 1.163 176.058 174.900 -0.008 0.000 1.133 130 G CA 1.047 46.142 45.100 -0.008 0.000 0.791 130 G HN 0.932 nan 8.290 nan 0.000 0.538 131 T N -3.885 110.662 114.554 -0.011 0.000 2.978 131 T HA 0.524 4.874 4.350 -0.000 0.000 0.248 131 T C 0.986 175.677 174.700 -0.014 0.000 1.018 131 T CA 0.962 63.056 62.100 -0.011 0.000 1.026 131 T CB 1.080 69.942 68.868 -0.010 0.000 1.032 131 T HN 0.611 nan 8.240 nan 0.000 0.485 132 G N 0.587 109.376 108.800 -0.018 0.000 2.490 132 G HA2 0.477 4.437 3.960 -0.000 0.000 0.308 132 G HA3 0.477 4.437 3.960 -0.000 0.000 0.308 132 G C -1.733 173.149 174.900 -0.029 0.000 1.286 132 G CA -0.427 44.659 45.100 -0.024 0.000 0.825 132 G HN 0.229 nan 8.290 nan 0.000 0.479 133 V N 1.341 121.233 119.914 -0.037 0.000 2.508 133 V HA 0.348 4.468 4.120 -0.000 0.000 0.281 133 V C 1.700 177.771 176.094 -0.040 0.000 1.041 133 V CA 0.933 63.206 62.300 -0.045 0.000 1.016 133 V CB 0.803 32.592 31.823 -0.057 0.000 0.984 133 V HN 1.110 nan 8.190 nan 0.000 0.478 134 T N 0.053 114.582 114.554 -0.041 0.000 3.042 134 T HA 0.178 4.528 4.350 -0.000 0.000 0.245 134 T C 0.632 175.309 174.700 -0.038 0.000 1.029 134 T CA 0.536 62.615 62.100 -0.035 0.000 1.120 134 T CB 0.305 69.155 68.868 -0.031 0.000 0.917 134 T HN 0.832 nan 8.240 nan 0.000 0.467 135 S N -0.152 115.519 115.700 -0.048 0.000 2.565 135 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 135 S C -1.364 173.198 174.600 -0.063 0.000 1.153 135 S CA -0.804 57.366 58.200 -0.050 0.000 0.835 135 S CB 1.941 65.114 63.200 -0.045 0.000 1.122 135 S HN 0.215 nan 8.310 nan 0.000 0.462 136 T N 1.676 116.196 114.554 -0.058 0.000 2.881 136 T HA 0.635 4.985 4.350 -0.000 0.000 0.290 136 T C -1.228 173.441 174.700 -0.051 0.000 1.000 136 T CA -0.728 61.335 62.100 -0.062 0.000 0.978 136 T CB 1.599 70.435 68.868 -0.053 0.000 0.997 136 T HN 0.748 nan 8.240 nan 0.000 0.443 137 K N 3.792 124.156 120.400 -0.061 0.000 2.507 137 K HA 0.510 4.830 4.320 -0.000 0.000 0.252 137 K C -2.801 173.776 176.600 -0.037 0.000 0.943 137 K CA -2.259 54.001 56.287 -0.045 0.000 0.808 137 K CB 1.794 34.263 32.500 -0.051 0.000 1.142 137 K HN 0.258 nan 8.250 nan 0.000 0.426 138 P HA 0.157 nan 4.420 nan 0.000 0.276 138 P C -0.228 177.078 177.300 0.009 0.000 1.244 138 P CA -0.566 62.542 63.100 0.013 0.000 0.801 138 P CB 0.771 32.488 31.700 0.029 0.000 1.006 139 I N 1.473 122.058 120.570 0.026 0.000 2.575 139 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 139 I C 0.752 176.886 176.117 0.028 0.000 1.085 139 I CA -0.518 60.800 61.300 0.029 0.000 1.403 139 I CB 0.853 38.878 38.000 0.041 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.783 126.709 119.914 0.020 0.000 2.673 140 V HA -0.057 4.063 4.120 -0.000 0.000 0.303 140 V C 0.568 176.668 176.094 0.010 0.000 1.046 140 V CA -0.211 62.095 62.300 0.011 0.000 1.126 140 V CB 0.086 31.915 31.823 0.010 0.000 0.934 140 V HN 0.677 nan 8.190 nan 0.000 0.487 141 Q N 2.870 122.669 119.800 -0.002 0.000 2.390 141 Q HA 0.287 4.627 4.340 -0.000 0.000 0.249 141 Q C -0.190 175.804 176.000 -0.010 0.000 0.996 141 Q CA -0.245 55.552 55.803 -0.010 0.000 0.899 141 Q CB 0.933 29.655 28.738 -0.027 0.000 1.216 141 Q HN 0.788 nan 8.270 nan 0.000 0.465 142 T N 1.579 116.130 114.554 -0.006 0.000 2.794 142 T HA 0.216 4.566 4.350 -0.000 0.000 0.296 142 T C 0.133 174.826 174.700 -0.012 0.000 0.949 142 T CA -0.304 61.792 62.100 -0.006 0.000 1.101 142 T CB 0.654 69.523 68.868 0.001 0.000 0.905 142 T HN 0.294 nan 8.240 nan 0.000 0.516 143 S N 3.043 118.735 115.700 -0.012 0.000 2.406 143 S HA 0.262 4.732 4.470 -0.000 0.000 0.224 143 S C 0.272 174.865 174.600 -0.011 0.000 1.426 143 S CA -0.784 57.407 58.200 -0.015 0.000 1.179 143 S CB 0.481 63.671 63.200 -0.016 0.000 1.042 143 S HN 0.692 nan 8.310 nan 0.000 0.479 144 T N 4.665 119.213 114.554 -0.011 0.000 2.752 144 T HA 0.401 4.751 4.350 -0.000 0.000 0.295 144 T C -0.017 174.679 174.700 -0.008 0.000 0.923 144 T CA 0.011 62.107 62.100 -0.008 0.000 1.112 144 T CB -0.160 68.704 68.868 -0.006 0.000 0.884 144 T HN 0.363 nan 8.240 nan 0.000 0.525 145 L N 2.386 123.605 121.223 -0.006 0.000 2.333 145 L HA 0.501 4.841 4.340 -0.000 0.000 0.263 145 L C 1.100 177.968 176.870 -0.004 0.000 1.014 145 L CA -0.978 53.859 54.840 -0.006 0.000 0.820 145 L CB 1.805 43.860 42.059 -0.007 0.000 1.352 145 L HN 0.387 nan 8.230 nan 0.000 0.421 146 D N -0.251 120.148 120.400 -0.003 0.000 2.202 146 D HA 0.022 4.662 4.640 -0.000 0.000 0.214 146 D C 0.175 176.474 176.300 -0.003 0.000 0.967 146 D CA 0.899 54.898 54.000 -0.002 0.000 0.871 146 D CB 0.792 41.592 40.800 -0.000 0.000 1.020 146 D HN 0.338 nan 8.370 nan 0.000 0.474 147 S N -0.883 114.815 115.700 -0.004 0.000 2.543 147 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 147 S C -1.432 173.164 174.600 -0.006 0.000 1.148 147 S CA -0.741 57.456 58.200 -0.005 0.000 0.914 147 S CB 0.620 63.818 63.200 -0.004 0.000 1.096 147 S HN 0.085 nan 8.310 nan 0.000 0.471 148 I N 3.036 123.601 120.570 -0.008 0.000 2.436 148 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 148 I C -0.238 175.873 176.117 -0.010 0.000 1.010 148 I CA -0.601 60.694 61.300 -0.009 0.000 1.098 148 I CB 2.148 40.142 38.000 -0.009 0.000 1.266 148 I HN 0.549 nan 8.210 nan 0.000 0.434 149 S N 6.244 121.939 115.700 -0.009 0.000 2.520 149 S HA 0.655 5.125 4.470 -0.000 0.000 0.324 149 S C -0.991 173.603 174.600 -0.010 0.000 1.069 149 S CA -0.444 57.750 58.200 -0.010 0.000 1.121 149 S CB 0.915 64.110 63.200 -0.009 0.000 0.971 149 S HN 0.440 nan 8.310 nan 0.000 0.463 150 V N 5.287 125.194 119.914 -0.012 0.000 2.962 150 V HA 0.526 4.646 4.120 -0.000 0.000 0.313 150 V C -0.021 176.066 176.094 -0.012 0.000 1.099 150 V CA -0.741 61.553 62.300 -0.011 0.000 0.971 150 V CB 2.318 34.135 31.823 -0.011 0.000 1.028 150 V HN 0.948 nan 8.190 nan 0.000 0.430 151 N N 1.840 120.534 118.700 -0.011 0.000 2.176 151 N HA 0.125 4.865 4.740 -0.000 0.000 0.187 151 N C -0.190 175.313 175.510 -0.012 0.000 1.043 151 N CA 0.891 53.934 53.050 -0.012 0.000 0.851 151 N CB 0.194 38.675 38.487 -0.011 0.000 1.018 151 N HN 0.713 nan 8.380 nan 0.000 0.436 152 D N -0.150 120.244 120.400 -0.011 0.000 2.601 152 D HA 0.366 5.006 4.640 -0.000 0.000 0.230 152 D C -0.712 175.582 176.300 -0.010 0.000 1.106 152 D CA -0.310 53.684 54.000 -0.011 0.000 0.873 152 D CB 2.966 43.760 40.800 -0.010 0.000 1.515 152 D HN -0.053 nan 8.370 nan 0.000 0.468 153 M N 0.640 120.234 119.600 -0.010 0.000 2.433 153 M HA 0.300 4.780 4.480 -0.000 0.000 0.290 153 M C -1.790 174.505 176.300 -0.009 0.000 1.173 153 M CA -0.263 55.031 55.300 -0.010 0.000 0.905 153 M CB 2.441 35.035 32.600 -0.010 0.000 1.692 153 M HN 0.159 nan 8.290 nan 0.000 0.462 154 T N 3.432 117.980 114.554 -0.009 0.000 2.815 154 T HA 0.543 4.893 4.350 -0.000 0.000 0.289 154 T C -0.968 173.727 174.700 -0.008 0.000 1.000 154 T CA -0.530 61.565 62.100 -0.008 0.000 0.958 154 T CB 1.254 70.117 68.868 -0.008 0.000 0.944 154 T HN 0.427 nan 8.240 nan 0.000 0.442 155 V N 3.545 123.454 119.914 -0.007 0.000 2.370 155 V HA 0.314 4.434 4.120 -0.000 0.000 0.283 155 V C 1.321 177.411 176.094 -0.006 0.000 1.023 155 V CA -0.406 61.890 62.300 -0.007 0.000 0.857 155 V CB 1.498 33.318 31.823 -0.006 0.000 0.985 155 V HN 1.068 nan 8.190 nan 0.000 0.443 156 S N 3.063 118.759 115.700 -0.007 0.000 2.470 156 S HA 0.136 4.606 4.470 -0.000 0.000 0.222 156 S C 1.234 175.831 174.600 -0.006 0.000 1.024 156 S CA 0.478 58.674 58.200 -0.007 0.000 0.931 156 S CB 0.286 63.481 63.200 -0.008 0.000 0.791 156 S HN 0.808 nan 8.310 nan 0.000 0.513 157 G N 0.955 109.752 108.800 -0.005 0.000 3.223 157 G HA2 0.620 4.580 3.960 -0.000 0.000 0.198 157 G HA3 0.620 4.580 3.960 -0.000 0.000 0.198 157 G C -0.431 174.468 174.900 -0.003 0.000 1.980 157 G CA -0.166 44.932 45.100 -0.004 0.000 0.828 157 G HN 0.461 nan 8.290 nan 0.000 0.680 158 S N -1.128 114.571 115.700 -0.002 0.000 2.579 158 S HA 0.567 5.037 4.470 -0.000 0.000 0.272 158 S C -1.136 173.463 174.600 -0.002 0.000 1.141 158 S CA -0.391 57.808 58.200 -0.001 0.000 0.843 158 S CB 1.862 65.062 63.200 0.000 0.000 1.122 158 S HN 0.382 nan 8.310 nan 0.000 0.468 159 I N 1.871 122.440 120.570 -0.001 0.000 2.354 159 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 159 I C -0.662 175.454 176.117 -0.001 0.000 0.989 159 I CA -0.454 60.844 61.300 -0.002 0.000 1.188 159 I CB 1.374 39.372 38.000 -0.003 0.000 1.342 159 I HN 0.547 nan 8.210 nan 0.000 0.457 160 D N 6.628 127.027 120.400 -0.001 0.000 2.373 160 D HA 0.429 5.069 4.640 -0.000 0.000 0.227 160 D C -0.562 175.738 176.300 -0.001 0.000 1.091 160 D CA -0.368 53.632 54.000 0.001 0.000 0.840 160 D CB 1.138 41.939 40.800 0.002 0.000 1.060 160 D HN 0.310 nan 8.370 nan 0.000 0.502 161 V N 1.794 121.707 119.914 -0.002 0.000 2.850 161 V HA 0.781 4.901 4.120 -0.000 0.000 0.315 161 V C -2.403 173.687 176.094 -0.006 0.000 1.064 161 V CA -2.139 60.157 62.300 -0.006 0.000 0.979 161 V CB 1.124 32.942 31.823 -0.008 0.000 1.039 161 V HN 0.416 nan 8.190 nan 0.000 0.452 162 P HA 0.389 nan 4.420 nan 0.000 0.271 162 P C -0.875 176.418 177.300 -0.012 0.000 1.216 162 P CA -0.011 63.084 63.100 -0.009 0.000 0.771 162 P CB 0.854 32.546 31.700 -0.014 0.000 0.864 163 V N 4.064 123.979 119.914 0.001 0.000 2.495 163 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 163 V C -0.024 176.091 176.094 0.035 0.000 1.031 163 V CA -0.509 61.799 62.300 0.012 0.000 0.871 163 V CB 1.559 33.395 31.823 0.023 0.000 0.988 163 V HN 0.480 nan 8.190 nan 0.000 0.432 164 Q N 2.075 121.909 119.800 0.056 0.000 2.356 164 Q HA 0.676 5.016 4.340 -0.000 0.000 0.270 164 Q C -0.641 175.561 176.000 0.337 0.000 1.058 164 Q CA -0.610 55.286 55.803 0.156 0.000 0.802 164 Q CB 2.900 31.686 28.738 0.080 0.000 1.303 164 Q HN 0.947 nan 8.270 nan 0.000 0.444 165 T N -0.550 114.189 114.554 0.309 0.000 2.887 165 T HA 0.792 5.142 4.350 -0.000 0.000 0.288 165 T C -1.013 173.711 174.700 0.041 0.000 1.021 165 T CA -0.823 61.399 62.100 0.203 0.000 1.000 165 T CB 1.532 70.457 68.868 0.094 0.000 1.034 165 T HN 0.391 nan 8.240 nan 0.000 0.467 166 L N 1.191 122.280 121.223 -0.223 0.000 2.526 166 L HA 0.659 4.999 4.340 -0.000 0.000 0.263 166 L C -0.951 175.784 176.870 -0.226 0.000 0.943 166 L CA -0.142 54.477 54.840 -0.370 0.000 0.859 166 L CB 2.485 43.962 42.059 -0.971 0.000 1.313 166 L HN 0.930 nan 8.230 nan 0.000 0.406 167 T N 4.081 118.566 114.554 -0.115 0.000 2.771 167 T HA 0.677 5.027 4.350 -0.000 0.000 0.281 167 T C -0.783 173.901 174.700 -0.028 0.000 0.982 167 T CA -0.364 61.711 62.100 -0.043 0.000 0.978 167 T CB 1.361 70.221 68.868 -0.012 0.000 0.930 167 T HN 0.359 nan 8.240 nan 0.000 0.447 168 V N 3.794 123.713 119.914 0.009 0.000 2.409 168 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 168 V C 0.040 176.180 176.094 0.078 0.000 1.020 168 V CA -0.892 61.432 62.300 0.041 0.000 0.848 168 V CB 1.730 33.583 31.823 0.050 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.520 123.763 120.200 0.072 0.000 1.932 169 E HA 0.311 4.661 4.350 -0.000 0.000 0.259 169 E C 1.130 177.785 176.600 0.090 0.000 1.099 169 E CA -0.087 56.358 56.400 0.075 0.000 0.970 169 E CB 1.306 31.038 29.700 0.053 0.000 1.143 169 E HN 0.786 nan 8.360 nan 0.000 0.441 170 A N 2.392 125.277 122.820 0.109 0.000 2.024 170 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 170 A C 1.166 178.810 177.584 0.100 0.000 1.164 170 A CA 1.252 53.362 52.037 0.122 0.000 0.643 170 A CB -0.257 18.829 19.000 0.142 0.000 0.806 170 A HN 0.680 nan 8.150 nan 0.000 0.451 171 G N -2.131 106.706 108.800 0.062 0.000 2.570 171 G HA2 0.077 4.037 3.960 -0.000 0.000 0.686 171 G HA3 0.077 4.037 3.960 -0.000 0.000 0.686 171 G C -0.070 174.811 174.900 -0.032 0.000 1.257 171 G CA -0.193 44.922 45.100 0.026 0.000 0.846 171 G HN 0.803 nan 8.290 nan 0.000 0.627 172 N N -0.839 117.819 118.700 -0.070 0.000 2.753 172 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 172 N C 1.661 177.089 175.510 -0.137 0.000 1.097 172 N CA 2.725 55.690 53.050 -0.142 0.000 0.786 172 N CB -1.095 37.245 38.487 -0.245 0.000 1.137 172 N HN 2.680 nan 8.380 nan 0.000 0.566 173 G N -0.562 108.195 108.800 -0.071 0.000 2.195 173 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 173 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 173 G C -0.063 174.834 174.900 -0.006 0.000 0.984 173 G CA 0.335 45.410 45.100 -0.041 0.000 0.633 173 G HN 0.412 nan 8.290 nan 0.000 0.525 174 L N 1.294 122.510 121.223 -0.011 0.000 2.367 174 L HA 0.696 5.036 4.340 -0.000 0.000 0.275 174 L C 0.255 177.202 176.870 0.130 0.000 1.129 174 L CA -0.020 54.854 54.840 0.056 0.000 0.839 174 L CB 1.300 43.386 42.059 0.046 0.000 1.133 174 L HN 0.360 nan 8.230 nan 0.000 0.453 175 Q N 4.895 124.818 119.800 0.205 0.000 2.353 175 Q HA 0.580 4.920 4.340 -0.000 0.000 0.268 175 Q C -1.916 174.265 176.000 0.301 0.000 1.045 175 Q CA -0.739 55.199 55.803 0.226 0.000 0.811 175 Q CB 1.569 30.441 28.738 0.224 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.694 124.052 121.223 0.226 0.000 2.341 176 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 176 L C -0.500 176.442 176.870 0.119 0.000 1.005 176 L CA -0.874 54.068 54.840 0.171 0.000 0.818 176 L CB 1.914 44.048 42.059 0.126 0.000 1.259 176 L HN 0.534 nan 8.230 nan 0.000 0.418 177 Q N 4.059 123.931 119.800 0.120 0.000 2.381 177 Q HA 0.450 4.790 4.340 -0.000 0.000 0.263 177 Q C -1.597 174.416 176.000 0.022 0.000 1.030 177 Q CA -0.726 55.133 55.803 0.094 0.000 0.772 177 Q CB 1.619 30.483 28.738 0.211 0.000 1.232 177 Q HN 0.523 nan 8.270 nan 0.000 0.476 178 L N 2.579 123.778 121.223 -0.039 0.000 2.295 178 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 178 L C 0.181 177.110 176.870 0.098 0.000 1.035 178 L CA -0.144 54.693 54.840 -0.004 0.000 0.806 178 L CB 1.886 43.901 42.059 -0.074 0.000 1.214 178 L HN 0.378 nan 8.230 nan 0.000 0.426 179 T N 2.694 117.335 114.554 0.145 0.000 2.815 179 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 179 T C -0.524 174.254 174.700 0.131 0.000 1.000 179 T CA -0.733 61.464 62.100 0.161 0.000 0.958 179 T CB 1.146 70.056 68.868 0.071 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.313 123.797 120.400 0.141 0.000 2.274 180 K HA 0.483 4.803 4.320 -0.000 0.000 0.262 180 K C -0.835 175.723 176.600 -0.071 0.000 0.961 180 K CA -0.754 55.489 56.287 -0.074 0.000 0.833 180 K CB 0.771 33.032 32.500 -0.398 0.000 1.102 180 K HN 0.423 nan 8.250 nan 0.000 0.436 181 K N 2.880 123.240 120.400 -0.068 0.000 2.324 181 K HA 0.164 4.484 4.320 -0.000 0.000 0.253 181 K C -0.280 176.295 176.600 -0.041 0.000 0.932 181 K CA -0.826 55.437 56.287 -0.041 0.000 0.799 181 K CB 1.426 33.914 32.500 -0.020 0.000 1.154 181 K HN 0.846 nan 8.250 nan 0.000 0.425 182 N N 1.696 120.375 118.700 -0.035 0.000 2.708 182 N HA -0.288 4.452 4.740 -0.000 0.000 0.251 182 N C -0.292 175.190 175.510 -0.046 0.000 1.123 182 N CA 1.190 54.221 53.050 -0.032 0.000 0.739 182 N CB -0.937 37.540 38.487 -0.018 0.000 1.113 182 N HN 0.951 nan 8.380 nan 0.000 0.561 183 N N -1.902 116.752 118.700 -0.078 0.000 2.753 183 N HA -0.249 4.491 4.740 -0.000 0.000 0.251 183 N C -0.006 175.454 175.510 -0.083 0.000 1.097 183 N CA 1.805 54.791 53.050 -0.107 0.000 0.786 183 N CB -0.981 37.459 38.487 -0.079 0.000 1.137 183 N HN 0.755 nan 8.380 nan 0.000 0.566 184 D N -1.461 118.908 120.400 -0.052 0.000 3.081 184 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 184 D C -0.228 176.103 176.300 0.052 0.000 1.388 184 D CA -0.018 53.991 54.000 0.015 0.000 1.245 184 D CB -0.086 40.731 40.800 0.029 0.000 1.319 184 D HN 0.135 nan 8.370 nan 0.000 0.377 185 L N 2.550 123.805 121.223 0.053 0.000 2.361 185 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 185 L C -1.049 175.711 176.870 -0.182 0.000 1.113 185 L CA -0.152 54.679 54.840 -0.016 0.000 0.849 185 L CB 1.114 43.196 42.059 0.038 0.000 1.155 185 L HN -0.076 nan 8.230 nan 0.000 0.452 186 V N 6.886 126.565 119.914 -0.393 0.000 2.495 186 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 186 V C 0.025 175.892 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.480 62.300 -0.455 0.000 0.871 186 V CB 1.716 33.025 31.823 -0.857 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.490 124.947 120.570 -0.188 0.000 2.389 187 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 187 I C -0.617 175.441 176.117 -0.100 0.000 0.999 187 I CA -0.750 60.468 61.300 -0.137 0.000 1.129 187 I CB 2.017 39.959 38.000 -0.098 0.000 1.288 187 I HN 0.286 nan 8.210 nan 0.000 0.444 188 V N 7.169 127.004 119.914 -0.132 0.000 2.394 188 V HA 0.421 4.541 4.120 -0.000 0.000 0.282 188 V C 0.111 175.987 176.094 -0.364 0.000 1.031 188 V CA -0.597 61.580 62.300 -0.205 0.000 0.881 188 V CB 1.415 33.108 31.823 -0.218 0.000 0.982 188 V HN 0.656 nan 8.190 nan 0.000 0.451 189 R N 4.056 124.387 120.500 -0.282 0.000 2.343 189 R HA 0.539 4.879 4.340 -0.000 0.000 0.320 189 R C -1.275 174.790 176.300 -0.393 0.000 0.956 189 R CA -0.396 55.519 56.100 -0.309 0.000 0.836 189 R CB 1.344 31.620 30.300 -0.040 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.134 122.905 119.950 -0.299 0.000 2.396 190 F HA 0.411 4.938 4.527 -0.000 0.000 0.343 190 F C 0.198 175.644 175.800 -0.589 0.000 1.104 190 F CA 0.013 57.887 58.000 -0.210 0.000 1.161 190 F CB 0.470 39.483 39.000 0.022 0.000 1.146 190 F HN 0.318 nan 8.300 nan 0.000 0.522 191 F N -0.229 119.906 119.950 0.308 0.000 2.726 191 F HA 0.755 5.282 4.527 -0.000 0.000 0.324 191 F C 0.618 176.509 175.800 0.151 0.000 1.140 191 F CA -0.693 57.420 58.000 0.188 0.000 0.964 191 F CB 1.112 40.185 39.000 0.122 0.000 1.399 191 F HN 0.722 nan 8.300 nan 0.000 0.491 192 G N 0.575 109.573 108.800 0.330 0.000 2.632 192 G HA2 0.125 4.085 3.960 -0.000 0.000 0.224 192 G HA3 0.125 4.085 3.960 -0.000 0.000 0.224 192 G C -1.187 173.788 174.900 0.124 0.000 1.341 192 G CA -0.466 44.741 45.100 0.178 0.000 0.880 192 G HN 0.939 nan 8.290 nan 0.000 0.566 193 S N -1.143 114.591 115.700 0.057 0.000 2.614 193 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 193 S C -0.161 174.406 174.600 -0.054 0.000 1.161 193 S CA -0.297 57.916 58.200 0.021 0.000 0.969 193 S CB 2.000 65.211 63.200 0.019 0.000 1.059 193 S HN 1.206 nan 8.310 nan 0.000 0.482 194 V N 3.374 123.225 119.914 -0.106 0.000 2.567 194 V HA 0.831 4.951 4.120 -0.000 0.000 0.289 194 V C 0.233 176.167 176.094 -0.268 0.000 1.049 194 V CA -0.304 61.844 62.300 -0.253 0.000 0.969 194 V CB 1.319 32.858 31.823 -0.474 0.000 0.995 194 V HN 1.027 nan 8.190 nan 0.000 0.471 195 S N 2.036 117.556 115.700 -0.300 0.000 2.570 195 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 195 S C -0.525 173.897 174.600 -0.297 0.000 1.149 195 S CA -0.850 57.189 58.200 -0.269 0.000 0.837 195 S CB 1.170 64.260 63.200 -0.183 0.000 1.124 195 S HN 0.876 nan 8.310 nan 0.000 0.465 196 N N -0.546 117.989 118.700 -0.274 0.000 2.696 196 N HA -0.179 4.561 4.740 -0.000 0.000 0.256 196 N C -1.098 174.204 175.510 -0.346 0.000 1.031 196 N CA 0.905 53.792 53.050 -0.272 0.000 0.730 196 N CB -1.372 36.988 38.487 -0.211 0.000 0.894 196 N HN 0.754 nan 8.380 nan 0.000 0.544 197 I N -0.110 120.203 120.570 -0.428 0.000 2.865 197 I HA 0.364 4.534 4.170 -0.000 0.000 0.302 197 I C -1.054 174.810 176.117 -0.421 0.000 1.140 197 I CA -0.444 60.551 61.300 -0.508 0.000 1.021 197 I CB 2.036 39.563 38.000 -0.789 0.000 1.233 197 I HN 0.113 nan 8.210 nan 0.000 0.427 198 Q N 4.398 123.988 119.800 -0.350 0.000 2.387 198 Q HA 0.473 4.813 4.340 -0.000 0.000 0.273 198 Q C -1.106 175.020 176.000 0.210 0.000 1.089 198 Q CA -1.186 54.528 55.803 -0.149 0.000 0.824 198 Q CB 2.062 30.542 28.738 -0.431 0.000 1.367 198 Q HN 0.523 nan 8.270 nan 0.000 0.443 199 K N -0.196 120.361 120.400 0.261 0.000 2.484 199 K HA 0.239 4.559 4.320 -0.000 0.000 0.280 199 K C 0.625 177.149 176.600 -0.126 0.000 1.013 199 K CA 0.684 57.051 56.287 0.133 0.000 1.029 199 K CB 0.067 32.695 32.500 0.213 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.221 110.448 108.800 -0.955 0.000 2.199 200 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 200 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 200 G C -0.680 173.906 174.900 -0.524 0.000 0.982 200 G CA -0.003 44.398 45.100 -1.166 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.149 122.235 121.300 -0.356 0.000 2.316 201 W HA 0.619 5.279 4.660 -0.000 0.000 0.321 201 W C 0.626 177.055 176.519 -0.151 0.000 1.203 201 W CA -0.759 56.476 57.345 -0.184 0.000 1.214 201 W CB 0.422 29.811 29.460 -0.119 0.000 1.169 201 W HN 0.248 nan 8.180 nan 0.000 0.561 202 N N 2.652 121.393 118.700 0.068 0.000 2.513 202 N HA 0.095 4.835 4.740 -0.000 0.000 0.268 202 N C -0.002 175.580 175.510 0.121 0.000 1.180 202 N CA -0.376 52.701 53.050 0.045 0.000 0.948 202 N CB 0.416 38.931 38.487 0.047 0.000 1.083 202 N HN 0.126 nan 8.380 nan 0.000 0.455 203 M N 2.058 121.710 119.600 0.087 0.000 2.238 203 M HA 0.016 4.496 4.480 -0.000 0.000 0.347 203 M C 1.402 177.777 176.300 0.126 0.000 1.173 203 M CA 0.147 55.496 55.300 0.082 0.000 1.147 203 M CB 0.627 33.273 32.600 0.077 0.000 1.547 203 M HN 0.720 nan 8.290 nan 0.000 0.455 204 S N 0.817 116.570 115.700 0.087 0.000 2.603 204 S HA 0.077 4.547 4.470 -0.000 0.000 0.229 204 S C 0.911 175.575 174.600 0.107 0.000 0.972 204 S CA 0.314 58.572 58.200 0.097 0.000 0.935 204 S CB -0.391 62.834 63.200 0.041 0.000 0.769 204 S HN 0.840 nan 8.310 nan 0.000 0.536 205 G N 0.735 109.612 108.800 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 0.201 0.000 1.326 205 G CA -0.590 44.586 45.100 0.126 0.000 1.020 205 G HN 0.287 nan 8.290 nan 0.000 0.586 206 T N 0.967 115.623 114.554 0.170 0.000 2.916 206 T HA 0.178 4.528 4.350 -0.000 0.000 0.303 206 T C -0.671 174.240 174.700 0.352 0.000 1.025 206 T CA 0.183 62.401 62.100 0.196 0.000 1.142 206 T CB 0.519 69.456 68.868 0.116 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.930 123.254 121.300 0.040 0.000 2.215 207 W HA 0.419 5.079 4.660 -0.000 0.000 0.342 207 W C -0.156 176.394 176.519 0.051 0.000 1.237 207 W CA -1.319 56.056 57.345 0.049 0.000 1.283 207 W CB 0.085 29.573 29.460 0.047 0.000 1.131 207 W HN 0.292 nan 8.180 nan 0.000 0.606 208 V N 3.645 123.707 119.914 0.247 0.000 2.585 208 V HA -0.099 4.021 4.120 -0.000 0.000 0.296 208 V C 0.215 176.436 176.094 0.211 0.000 1.035 208 V CA -0.291 62.114 62.300 0.175 0.000 1.084 208 V CB -0.279 31.631 31.823 0.146 0.000 0.953 208 V HN 0.299 nan 8.190 nan 0.000 0.483 209 D N 3.362 123.869 120.400 0.178 0.000 2.472 209 D HA 0.032 4.672 4.640 -0.000 0.000 0.237 209 D C 1.213 177.666 176.300 0.255 0.000 1.141 209 D CA 0.080 54.201 54.000 0.203 0.000 0.875 209 D CB 0.430 41.342 40.800 0.188 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.555 123.177 120.500 0.203 0.000 2.134 210 R HA -0.181 4.159 4.340 -0.000 0.000 0.248 210 R C -0.905 175.501 176.300 0.177 0.000 1.143 210 R CA 1.581 57.785 56.100 0.174 0.000 0.957 210 R CB -0.786 29.590 30.300 0.128 0.000 0.867 210 R HN 0.383 nan 8.270 nan 0.000 0.441 211 P HA -0.102 nan 4.420 nan 0.000 0.228 211 P C 0.206 177.493 177.300 -0.022 0.000 1.151 211 P CA 1.238 64.384 63.100 0.076 0.000 0.770 211 P CB 0.055 31.790 31.700 0.057 0.000 0.786 212 F N -1.480 118.537 119.950 0.112 0.000 2.678 212 F HA 0.201 4.728 4.527 -0.000 0.000 0.305 212 F C 1.196 177.126 175.800 0.217 0.000 1.090 212 F CA -0.406 57.686 58.000 0.155 0.000 1.272 212 F CB 0.135 39.224 39.000 0.149 0.000 1.060 212 F HN -0.391 nan 8.300 nan 0.000 0.576 213 R N 2.747 123.422 120.500 0.292 0.000 2.442 213 R HA 0.141 4.481 4.340 -0.000 0.000 0.291 213 R C -2.339 174.070 176.300 0.183 0.000 1.069 213 R CA -1.448 54.774 56.100 0.202 0.000 1.022 213 R CB -0.179 30.211 30.300 0.150 0.000 0.976 213 R HN -0.064 nan 8.270 nan 0.000 0.443 214 P HA 0.083 nan 4.420 nan 0.000 0.278 214 P C -0.296 177.052 177.300 0.081 0.000 1.258 214 P CA -0.228 62.953 63.100 0.135 0.000 0.811 214 P CB 1.129 32.830 31.700 0.001 0.000 1.063 215 A N 1.155 124.028 122.820 0.088 0.000 1.968 215 A HA 0.292 4.612 4.320 -0.000 0.000 0.217 215 A C 1.188 178.796 177.584 0.040 0.000 1.169 215 A CA 1.545 53.618 52.037 0.060 0.000 0.638 215 A CB -0.803 18.233 19.000 0.059 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.381 121.460 122.820 0.036 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 -0.014 0.000 1.087 216 A CA -0.321 51.725 52.037 0.015 0.000 0.750 216 A CB 0.819 19.833 19.000 0.023 0.000 1.296 216 A HN 0.899 nan 8.150 nan 0.000 0.423 217 V N 1.882 121.782 119.914 -0.023 0.000 2.644 217 V HA 0.140 4.260 4.120 -0.000 0.000 0.305 217 V C -0.588 175.470 176.094 -0.059 0.000 1.053 217 V CA 0.718 62.994 62.300 -0.041 0.000 1.186 217 V CB 0.508 32.322 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.995 124.728 119.800 -0.111 0.000 2.333 218 Q HA 0.431 4.771 4.340 -0.000 0.000 0.268 218 Q C -0.606 175.363 176.000 -0.052 0.000 1.007 218 Q CA -0.227 55.498 55.803 -0.129 0.000 0.810 218 Q CB 1.898 30.434 28.738 -0.337 0.000 1.264 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.402 119.095 115.700 -0.011 0.000 2.430 219 S HA 0.494 4.964 4.470 -0.000 0.000 0.289 219 S C 0.053 174.681 174.600 0.047 0.000 1.143 219 S CA -0.507 57.731 58.200 0.064 0.000 1.067 219 S CB 0.277 63.416 63.200 -0.100 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.755 125.073 121.223 0.158 0.000 2.298 220 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 220 L C -0.404 176.557 176.870 0.151 0.000 1.013 220 L CA -0.975 53.965 54.840 0.166 0.000 0.824 220 L CB 1.332 43.543 42.059 0.252 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.395 122.311 119.914 0.004 0.000 2.555 221 V HA 0.545 4.664 4.120 -0.000 0.000 0.286 221 V C 0.827 176.754 176.094 -0.278 0.000 1.044 221 V CA -0.092 62.100 62.300 -0.180 0.000 1.026 221 V CB 1.047 32.771 31.823 -0.165 0.000 0.981 221 V HN 0.905 nan 8.190 nan 0.000 0.480 222 G N 2.478 110.697 108.800 -0.969 0.000 2.630 222 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 222 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 222 G C -1.487 172.819 174.900 -0.990 0.000 1.285 222 G CA -0.461 43.867 45.100 -1.287 0.000 0.958 222 G HN 0.752 nan 8.290 nan 0.000 0.479 223 H N 0.039 118.797 119.070 -0.519 0.000 2.679 223 H HA 0.436 4.992 4.556 -0.000 0.000 0.360 223 H C -1.192 174.101 175.328 -0.059 0.000 1.105 223 H CA -0.620 55.283 56.048 -0.241 0.000 1.196 223 H CB 1.735 31.436 29.762 -0.102 0.000 1.636 223 H HN 0.198 nan 8.280 nan 0.000 0.531 224 F N 2.716 122.419 119.950 -0.412 0.000 2.438 224 F HA 0.279 4.806 4.527 -0.000 0.000 0.360 224 F C 1.107 176.688 175.800 -0.365 0.000 1.118 224 F CA -0.305 57.552 58.000 -0.238 0.000 1.164 224 F CB 0.496 39.425 39.000 -0.118 0.000 1.131 224 F HN 0.539 nan 8.300 nan 0.000 0.527 225 A N 3.044 125.921 122.820 0.095 0.000 2.566 225 A HA 0.386 4.706 4.320 -0.000 0.000 0.245 225 A C 1.389 179.041 177.584 0.113 0.000 1.056 225 A CA 0.572 52.691 52.037 0.137 0.000 0.757 225 A CB -0.791 18.300 19.000 0.151 0.000 0.979 225 A HN 1.607 nan 8.150 nan 0.000 0.508 226 G N 2.284 111.172 108.800 0.148 0.000 2.155 226 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 226 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 226 G C 0.317 175.279 174.900 0.103 0.000 0.983 226 G CA 0.839 46.010 45.100 0.118 0.000 0.676 226 G HN 0.992 nan 8.290 nan 0.000 0.528 227 R N -1.119 119.443 120.500 0.103 0.000 2.930 227 R HA 0.536 4.876 4.340 -0.000 0.000 0.257 227 R C -0.456 175.952 176.300 0.180 0.000 1.107 227 R CA -0.896 55.257 56.100 0.088 0.000 0.999 227 R CB 0.788 31.115 30.300 0.045 0.000 1.209 227 R HN -0.038 nan 8.270 nan 0.000 0.486 228 D N 0.718 121.217 120.400 0.164 0.000 2.363 228 D HA 0.029 4.669 4.640 -0.000 0.000 0.214 228 D C -0.105 176.319 176.300 0.207 0.000 1.093 228 D CA 0.460 54.584 54.000 0.208 0.000 0.837 228 D CB 0.512 41.388 40.800 0.126 0.000 0.948 228 D HN 0.502 nan 8.370 nan 0.000 0.507 229 T N -1.460 113.209 114.554 0.193 0.000 2.928 229 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 229 T C 0.376 175.264 174.700 0.314 0.000 1.008 229 T CA -0.671 61.587 62.100 0.263 0.000 1.057 229 T CB 2.127 71.157 68.868 0.271 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.949 116.817 115.700 0.280 0.000 2.704 230 S HA 0.921 5.391 4.470 -0.000 0.000 0.296 230 S C -0.989 173.655 174.600 0.073 0.000 1.138 230 S CA -1.064 57.166 58.200 0.049 0.000 0.875 230 S CB 1.389 64.592 63.200 0.005 0.000 1.151 230 S HN 1.148 nan 8.310 nan 0.000 0.500 231 F N -1.765 117.996 119.950 -0.314 0.000 2.715 231 F HA 0.815 5.342 4.527 -0.000 0.000 0.318 231 F C -0.868 174.738 175.800 -0.323 0.000 1.141 231 F CA -0.948 56.817 58.000 -0.392 0.000 0.950 231 F CB 1.239 39.814 39.000 -0.707 0.000 1.374 231 F HN 1.040 nan 8.300 nan 0.000 0.477 232 H N 0.551 119.422 119.070 -0.331 0.000 3.012 232 H HA 0.724 5.280 4.556 -0.000 0.000 0.367 232 H C -1.993 173.272 175.328 -0.105 0.000 1.211 232 H CA -1.002 54.891 56.048 -0.259 0.000 1.139 232 H CB 2.233 31.892 29.762 -0.173 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.113 120.487 120.570 0.049 0.000 2.785 233 I HA 0.498 4.668 4.170 -0.000 0.000 0.302 233 I C -1.224 175.028 176.117 0.225 0.000 1.069 233 I CA -0.807 60.548 61.300 0.091 0.000 1.045 233 I CB 2.297 40.431 38.000 0.223 0.000 1.236 233 I HN 0.300 nan 8.210 nan 0.000 0.429 234 D N 5.245 125.769 120.400 0.206 0.000 2.303 234 D HA 0.512 5.152 4.640 -0.000 0.000 0.236 234 D C -0.488 175.846 176.300 0.056 0.000 1.068 234 D CA 0.073 54.178 54.000 0.176 0.000 0.830 234 D CB 2.048 43.003 40.800 0.259 0.000 1.109 234 D HN 0.498 nan 8.370 nan 0.000 0.496 235 I N 3.114 123.670 120.570 -0.023 0.000 2.291 235 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 235 I C 0.394 176.441 176.117 -0.118 0.000 1.064 235 I CA -0.602 60.639 61.300 -0.099 0.000 1.269 235 I CB 0.326 38.214 38.000 -0.187 0.000 1.418 235 I HN 0.050 nan 8.210 nan 0.000 0.485 236 N N 8.281 126.910 118.700 -0.118 0.000 2.513 236 N HA 0.184 4.924 4.740 -0.000 0.000 0.274 236 N C -1.742 173.719 175.510 -0.081 0.000 1.189 236 N CA -1.446 51.543 53.050 -0.102 0.000 0.975 236 N CB 0.923 39.328 38.487 -0.137 0.000 1.157 236 N HN 0.244 nan 8.380 nan 0.000 0.465 237 P HA -0.129 nan 4.420 nan 0.000 0.220 237 P C 0.757 178.075 177.300 0.029 0.000 1.144 237 P CA 1.189 64.291 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 -1.206 117.499 118.700 0.008 0.000 2.515 238 N HA 0.018 4.758 4.740 -0.000 0.000 0.185 238 N C 1.346 176.930 175.510 0.123 0.000 1.109 238 N CA 1.186 54.285 53.050 0.083 0.000 0.903 238 N CB -0.941 37.611 38.487 0.108 0.000 0.969 238 N HN 0.217 nan 8.380 nan 0.000 0.450 239 G N -0.576 108.215 108.800 -0.015 0.000 2.213 239 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.226 239 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.226 239 G C 0.111 174.825 174.900 -0.309 0.000 0.992 239 G CA 0.284 45.396 45.100 0.020 0.000 0.632 239 G HN 0.864 nan 8.290 nan 0.000 0.511 240 S N 0.079 115.220 115.700 -0.931 0.000 2.579 240 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 240 S C 0.132 174.389 174.600 -0.570 0.000 1.345 240 S CA -0.143 57.203 58.200 -1.423 0.000 1.031 240 S CB 1.462 63.667 63.200 -1.659 0.000 0.892 240 S HN 0.697 nan 8.310 nan 0.000 0.529 241 I N 1.824 122.157 120.570 -0.394 0.000 2.418 241 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 241 I C -0.309 175.763 176.117 -0.074 0.000 1.008 241 I CA -0.454 60.770 61.300 -0.126 0.000 1.104 241 I CB 2.094 40.094 38.000 0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.019 119.548 114.554 -0.041 0.000 2.795 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.282 242 T C -0.565 174.062 174.700 -0.121 0.000 0.980 242 T CA -0.377 61.662 62.100 -0.102 0.000 1.012 242 T CB 1.164 69.968 68.868 -0.107 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.794 124.882 121.300 -0.354 0.000 2.304 243 W HA 0.235 4.895 4.660 -0.000 0.000 0.313 243 W C -1.198 174.993 176.519 -0.547 0.000 1.323 243 W CA -0.888 56.272 57.345 -0.308 0.000 1.223 243 W CB 0.534 29.872 29.460 -0.203 0.000 1.237 243 W HN 0.879 nan 8.180 nan 0.000 0.535 244 W N 4.666 125.441 121.300 -0.875 0.000 2.407 244 W HA 0.271 4.931 4.660 -0.000 0.000 0.370 244 W C 0.899 176.951 176.519 -0.778 0.000 0.928 244 W CA -0.464 56.401 57.345 -0.800 0.000 2.005 244 W CB 0.431 29.259 29.460 -1.053 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.582 108.736 108.800 -1.076 0.000 2.532 245 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 245 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 245 G C -0.089 174.903 174.900 0.154 0.000 1.349 245 G CA -0.393 44.483 45.100 -0.374 0.000 1.038 245 G HN 0.090 nan 8.290 nan 0.000 0.518 246 A N -0.525 122.504 122.820 0.349 0.000 2.327 246 A HA 0.458 4.778 4.320 -0.000 0.000 0.255 246 A C 0.429 178.235 177.584 0.369 0.000 1.099 246 A CA -0.499 51.718 52.037 0.300 0.000 0.801 246 A CB 0.018 19.140 19.000 0.202 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N -0.020 118.793 118.700 0.187 0.000 2.492 247 N HA 0.290 5.030 4.740 -0.000 0.000 0.262 247 N C -0.647 174.852 175.510 -0.018 0.000 1.202 247 N CA 0.524 53.613 53.050 0.065 0.000 0.926 247 N CB 0.254 38.740 38.487 -0.001 0.000 1.078 247 N HN 0.473 nan 8.380 nan 0.000 0.454 248 I N 1.277 121.765 120.570 -0.138 0.000 2.433 248 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 248 I C 0.136 176.129 176.117 -0.208 0.000 1.001 248 I CA -1.133 60.048 61.300 -0.198 0.000 1.119 248 I CB 1.582 39.404 38.000 -0.296 0.000 1.289 248 I HN 0.482 nan 8.210 nan 0.000 0.438 249 D N 5.162 125.459 120.400 -0.171 0.000 2.433 249 D HA 0.100 4.740 4.640 -0.000 0.000 0.255 249 D C 1.079 177.287 176.300 -0.155 0.000 1.226 249 D CA -0.688 53.221 54.000 -0.151 0.000 1.015 249 D CB 0.630 41.359 40.800 -0.118 0.000 1.091 249 D HN 0.621 nan 8.370 nan 0.000 0.527 250 K N -0.957 119.365 120.400 -0.130 0.000 2.107 250 K HA -0.160 4.160 4.320 -0.000 0.000 0.211 250 K C 0.318 176.851 176.600 -0.112 0.000 1.049 250 K CA 1.211 57.428 56.287 -0.117 0.000 0.927 250 K CB -1.240 31.203 32.500 -0.093 0.000 0.714 250 K HN 0.377 nan 8.250 nan 0.000 0.452 251 T N 4.201 118.690 114.554 -0.108 0.000 2.793 251 T HA 0.145 4.495 4.350 -0.000 0.000 0.289 251 T C -2.411 172.218 174.700 -0.120 0.000 0.956 251 T CA -1.149 60.892 62.100 -0.100 0.000 1.177 251 T CB 0.890 69.704 68.868 -0.090 0.000 0.897 251 T HN 0.190 nan 8.240 nan 0.000 0.533 252 P HA 0.380 nan 4.420 nan 0.000 0.275 252 P C -0.546 176.700 177.300 -0.091 0.000 1.227 252 P CA -0.421 62.618 63.100 -0.102 0.000 0.781 252 P CB 0.511 32.169 31.700 -0.070 0.000 0.906 253 I N 1.185 121.697 120.570 -0.096 0.000 2.436 253 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 253 I C 0.346 176.520 176.117 0.094 0.000 1.010 253 I CA -1.292 59.971 61.300 -0.061 0.000 1.098 253 I CB 1.861 39.690 38.000 -0.286 0.000 1.266 253 I HN 0.267 nan 8.210 nan 0.000 0.434 254 A N 4.198 127.095 122.820 0.127 0.000 2.520 254 A HA 0.441 4.761 4.320 -0.000 0.000 0.245 254 A C 0.404 178.132 177.584 0.240 0.000 1.072 254 A CA 0.092 52.225 52.037 0.160 0.000 0.761 254 A CB -0.220 18.864 19.000 0.139 0.000 1.004 254 A HN 0.761 nan 8.150 nan 0.000 0.499 255 T N 1.779 116.435 114.554 0.171 0.000 2.786 255 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 255 T C -0.261 174.546 174.700 0.178 0.000 0.992 255 T CA -0.973 61.211 62.100 0.139 0.000 0.954 255 T CB 1.265 70.088 68.868 -0.074 0.000 0.934 255 T HN 0.682 nan 8.240 nan 0.000 0.440 256 R N 1.253 121.866 120.500 0.189 0.000 2.855 256 R HA 0.934 5.274 4.340 -0.000 0.000 0.266 256 R C -0.016 176.395 176.300 0.185 0.000 1.034 256 R CA -0.567 55.600 56.100 0.112 0.000 0.944 256 R CB 1.737 32.083 30.300 0.078 0.000 1.219 256 R HN 1.314 nan 8.270 nan 0.000 0.474 257 G N 0.925 109.781 108.800 0.093 0.000 2.375 257 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.663 257 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.663 257 G C -1.717 173.175 174.900 -0.015 0.000 1.391 257 G CA -1.033 44.124 45.100 0.095 0.000 0.949 257 G HN 0.376 nan 8.290 nan 0.000 0.646 258 N N -0.280 118.379 118.700 -0.068 0.000 2.400 258 N HA 0.757 5.497 4.740 -0.000 0.000 0.288 258 N C 0.296 175.738 175.510 -0.114 0.000 1.024 258 N CA 0.470 53.438 53.050 -0.136 0.000 0.894 258 N CB 2.016 40.445 38.487 -0.096 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.194 108.509 108.800 -0.162 0.000 2.617 259 G HA2 0.563 4.523 3.960 -0.000 0.000 0.306 259 G HA3 0.563 4.523 3.960 -0.000 0.000 0.306 259 G C -1.036 173.822 174.900 -0.069 0.000 1.360 259 G CA -0.393 44.656 45.100 -0.085 0.000 0.983 259 G HN 0.390 nan 8.290 nan 0.000 0.496 260 S N -0.076 115.586 115.700 -0.064 0.000 2.532 260 S HA 0.848 5.318 4.470 -0.000 0.000 0.301 260 S C -1.108 173.457 174.600 -0.059 0.000 1.083 260 S CA -0.547 57.579 58.200 -0.123 0.000 1.025 260 S CB 1.331 64.410 63.200 -0.202 0.000 1.056 260 S HN 0.868 nan 8.310 nan 0.000 0.494 261 Y N -0.826 119.337 120.300 -0.229 0.000 2.609 261 Y HA 0.799 5.349 4.550 -0.000 0.000 0.336 261 Y C -2.053 173.711 175.900 -0.226 0.000 1.129 261 Y CA -1.726 56.238 58.100 -0.228 0.000 1.040 261 Y CB 0.493 38.910 38.460 -0.071 0.000 1.310 261 Y HN 0.404 nan 8.280 nan 0.000 0.460 262 F N 2.480 122.532 119.950 0.169 0.000 2.421 262 F HA 0.526 5.053 4.527 -0.000 0.000 0.337 262 F C 0.981 176.894 175.800 0.188 0.000 1.105 262 F CA -1.083 56.962 58.000 0.075 0.000 1.049 262 F CB 1.464 40.493 39.000 0.048 0.000 1.139 262 F HN 0.603 nan 8.300 nan 0.000 0.479 263 I N 1.216 121.967 120.570 0.302 0.000 2.277 263 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 263 I C 1.087 177.302 176.117 0.163 0.000 1.094 263 I CA 0.983 62.428 61.300 0.241 0.000 1.393 263 I CB -0.121 37.957 38.000 0.130 0.000 1.078 263 I HN 0.482 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.465 120.400 0.109 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 -0.019 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543