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 1dek_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIFLSGVK RSGKDTTADF IMSNYSAVKY QLAGPIKDAL AYAWGVFAAN DATA SEQUENCE TDYPXLTRKE FEGIDYDRET NLNLTKLEVI TIMEQAFCYL NGKSPIKGVF DATA SEQUENCE VFDDEGKESV NFVAFNKITD VINNIEDQWS VRRLMQALGT DLIVNNFDRM DATA SEQUENCE YWVKLFALDY LDKFNSGYDY YIVPDTRQDH EMDAARAMGA TVIHVVRPGX DATA SEQUENCE XXXXXXXXXA GLPIRDGDLV ITNDGSLEEL FSKIKNTLKV L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.129 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 2 K N 3.301 123.689 120.400 -0.019 0.000 2.201 2 K HA 0.484 4.804 4.320 -0.001 0.000 0.278 2 K C -0.960 175.802 176.600 0.270 0.000 1.027 2 K CA -0.699 55.667 56.287 0.132 0.000 0.909 2 K CB 1.532 34.144 32.500 0.187 0.000 1.062 2 K HN 0.662 nan 8.250 nan 0.000 0.465 3 L N 5.176 126.552 121.223 0.254 0.000 2.278 3 L HA 0.373 4.712 4.340 -0.001 0.000 0.287 3 L C -0.636 176.373 176.870 0.232 0.000 1.072 3 L CA 0.083 55.068 54.840 0.242 0.000 0.819 3 L CB 0.070 42.168 42.059 0.064 0.000 1.176 3 L HN 0.491 nan 8.230 nan 0.000 0.435 4 I N 5.627 126.341 120.570 0.241 0.000 2.436 4 I HA 0.300 4.469 4.170 -0.001 0.000 0.289 4 I C -1.031 175.176 176.117 0.149 0.000 1.010 4 I CA -0.397 61.003 61.300 0.167 0.000 1.098 4 I CB 1.401 39.442 38.000 0.068 0.000 1.266 4 I HN 0.394 nan 8.210 nan 0.000 0.434 5 F N 6.431 126.329 119.950 -0.088 0.000 2.411 5 F HA 0.497 5.024 4.527 -0.001 0.000 0.352 5 F C -0.063 175.651 175.800 -0.144 0.000 1.123 5 F CA -0.470 57.450 58.000 -0.134 0.000 1.044 5 F CB 1.269 40.162 39.000 -0.178 0.000 1.135 5 F HN 0.152 nan 8.300 nan 0.000 0.461 6 L N 2.997 124.186 121.223 -0.056 0.000 2.325 6 L HA 0.557 4.896 4.340 -0.001 0.000 0.279 6 L C 0.118 176.941 176.870 -0.078 0.000 1.054 6 L CA -0.491 54.303 54.840 -0.077 0.000 0.804 6 L CB 1.635 43.647 42.059 -0.079 0.000 1.200 6 L HN 0.552 nan 8.230 nan 0.000 0.436 7 S N 1.475 117.111 115.700 -0.106 0.000 2.538 7 S HA 0.930 5.399 4.470 -0.001 0.000 0.288 7 S C -0.639 173.978 174.600 0.028 0.000 1.108 7 S CA -0.170 57.993 58.200 -0.061 0.000 0.971 7 S CB 1.793 64.887 63.200 -0.178 0.000 1.041 7 S HN 0.916 nan 8.310 nan 0.000 0.483 8 G N 1.873 110.700 108.800 0.045 0.000 2.404 8 G HA2 0.453 4.412 3.960 -0.001 0.000 0.298 8 G HA3 0.453 4.412 3.960 -0.001 0.000 0.298 8 G C -0.831 174.086 174.900 0.028 0.000 1.577 8 G CA -0.028 45.102 45.100 0.050 0.000 0.847 8 G HN 1.512 nan 8.290 nan 0.000 0.598 9 V N -1.100 118.829 119.914 0.024 0.000 3.295 9 V HA 0.698 4.818 4.120 -0.001 0.000 0.308 9 V C 1.010 177.105 176.094 0.003 0.000 1.068 9 V CA -1.085 61.222 62.300 0.011 0.000 1.062 9 V CB 1.196 33.024 31.823 0.009 0.000 1.162 9 V HN 0.910 nan 8.190 nan 0.000 0.456 10 K N 0.649 121.048 120.400 -0.003 0.000 2.511 10 K HA 0.074 4.394 4.320 -0.001 0.000 0.280 10 K C 0.724 177.319 176.600 -0.008 0.000 1.008 10 K CA 0.844 57.127 56.287 -0.008 0.000 1.050 10 K CB -0.146 32.347 32.500 -0.010 0.000 0.889 10 K HN 0.780 nan 8.250 nan 0.000 0.484 11 R N 0.778 121.273 120.500 -0.009 0.000 4.000 11 R HA -0.230 4.110 4.340 -0.001 0.000 0.362 11 R C 1.164 177.458 176.300 -0.011 0.000 1.183 11 R CA 1.088 57.181 56.100 -0.011 0.000 1.011 11 R CB -2.369 27.923 30.300 -0.014 0.000 1.501 11 R HN 0.849 nan 8.270 nan 0.000 0.553 12 S N -1.119 114.577 115.700 -0.006 0.000 2.423 12 S HA 0.088 4.557 4.470 -0.001 0.000 0.231 12 S C 1.603 176.198 174.600 -0.009 0.000 1.014 12 S CA 0.865 59.062 58.200 -0.005 0.000 0.965 12 S CB 0.567 63.771 63.200 0.007 0.000 0.785 12 S HN 0.966 nan 8.310 nan 0.000 0.495 13 G N 1.385 110.182 108.800 -0.006 0.000 2.168 13 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.197 13 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.197 13 G C 0.642 175.551 174.900 0.014 0.000 0.997 13 G CA 0.356 45.454 45.100 -0.004 0.000 0.658 13 G HN 0.517 nan 8.290 nan 0.000 0.513 14 K N 0.419 120.825 120.400 0.010 0.000 2.057 14 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 14 K C 1.785 178.392 176.600 0.013 0.000 1.049 14 K CA 1.823 58.115 56.287 0.009 0.000 0.931 14 K CB -0.191 32.309 32.500 0.000 0.000 0.714 14 K HN 0.273 nan 8.250 nan 0.000 0.440 15 D N 0.129 120.537 120.400 0.012 0.000 2.117 15 D HA -0.102 4.537 4.640 -0.001 0.000 0.198 15 D C 1.811 178.141 176.300 0.050 0.000 0.982 15 D CA 1.465 55.474 54.000 0.015 0.000 0.828 15 D CB -0.394 40.409 40.800 0.004 0.000 0.967 15 D HN 0.286 nan 8.370 nan 0.000 0.464 16 T N 0.145 114.745 114.554 0.076 0.000 2.788 16 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 16 T C 1.997 176.827 174.700 0.217 0.000 1.044 16 T CA 1.458 63.649 62.100 0.152 0.000 1.139 16 T CB -0.393 68.556 68.868 0.135 0.000 0.867 16 T HN 0.134 nan 8.240 nan 0.000 0.454 17 T N 1.918 116.561 114.554 0.149 0.000 2.777 17 T HA 0.004 4.354 4.350 -0.001 0.000 0.266 17 T C 2.427 177.205 174.700 0.131 0.000 1.040 17 T CA 1.130 63.320 62.100 0.150 0.000 1.141 17 T CB -0.511 68.397 68.868 0.067 0.000 0.868 17 T HN 0.434 nan 8.240 nan 0.000 0.444 18 A N 1.824 124.681 122.820 0.062 0.000 1.902 18 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 18 A C 2.138 179.741 177.584 0.031 0.000 1.181 18 A CA 1.736 53.782 52.037 0.015 0.000 0.623 18 A CB -0.665 18.320 19.000 -0.025 0.000 0.818 18 A HN 0.327 nan 8.150 nan 0.000 0.443 19 D N -1.029 119.407 120.400 0.060 0.000 2.092 19 D HA -0.150 4.490 4.640 -0.001 0.000 0.193 19 D C 1.644 177.969 176.300 0.041 0.000 0.994 19 D CA 1.435 55.464 54.000 0.049 0.000 0.828 19 D CB -0.493 40.356 40.800 0.081 0.000 0.963 19 D HN 0.471 nan 8.370 nan 0.000 0.450 20 F N 1.086 121.004 119.950 -0.053 0.000 2.171 20 F HA -0.119 4.408 4.527 -0.001 0.000 0.300 20 F C 2.128 177.901 175.800 -0.045 0.000 1.090 20 F CA 1.066 58.964 58.000 -0.169 0.000 1.293 20 F CB -0.105 38.727 39.000 -0.281 0.000 1.013 20 F HN -0.097 nan 8.300 nan 0.000 0.486 21 I N -0.553 120.075 120.570 0.097 0.000 2.286 21 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 21 I C 2.234 178.388 176.117 0.062 0.000 1.104 21 I CA 0.727 62.081 61.300 0.091 0.000 1.397 21 I CB -0.383 37.591 38.000 -0.042 0.000 1.072 21 I HN 0.130 nan 8.210 nan 0.000 0.417 22 M N 0.073 119.667 119.600 -0.010 0.000 2.159 22 M HA -0.144 4.335 4.480 -0.001 0.000 0.263 22 M C 2.421 178.687 176.300 -0.057 0.000 1.063 22 M CA 1.631 56.919 55.300 -0.020 0.000 1.110 22 M CB -1.215 31.361 32.600 -0.040 0.000 1.374 22 M HN 0.123 nan 8.290 nan 0.000 0.411 23 S N 0.394 116.008 115.700 -0.143 0.000 2.436 23 S HA 0.043 4.513 4.470 -0.001 0.000 0.228 23 S C 1.467 175.880 174.600 -0.312 0.000 1.014 23 S CA 0.659 58.735 58.200 -0.207 0.000 0.950 23 S CB -0.084 62.969 63.200 -0.244 0.000 0.784 23 S HN 0.535 nan 8.310 nan 0.000 0.504 24 N N -0.347 118.077 118.700 -0.459 0.000 2.205 24 N HA 0.215 4.955 4.740 -0.001 0.000 0.201 24 N C -0.945 174.118 175.510 -0.745 0.000 1.128 24 N CA 0.268 52.907 53.050 -0.685 0.000 0.867 24 N CB 0.742 38.517 38.487 -1.187 0.000 0.996 24 N HN 0.339 nan 8.380 nan 0.000 0.503 25 Y N -0.376 119.855 120.300 -0.114 0.000 2.669 25 Y HA 0.246 4.796 4.550 -0.001 0.000 0.335 25 Y C 0.180 176.136 175.900 0.094 0.000 1.116 25 Y CA -1.043 57.084 58.100 0.043 0.000 1.081 25 Y CB 1.066 39.636 38.460 0.183 0.000 1.297 25 Y HN -0.328 nan 8.280 nan 0.000 0.484 26 S N 1.147 117.043 115.700 0.328 0.000 2.494 26 S HA 0.718 5.187 4.470 -0.001 0.000 0.312 26 S C -0.666 174.160 174.600 0.377 0.000 1.121 26 S CA -0.171 58.196 58.200 0.279 0.000 1.068 26 S CB -1.113 62.197 63.200 0.182 0.000 1.141 26 S HN 0.702 nan 8.310 nan 0.000 0.527 27 A N 4.060 127.064 122.820 0.307 0.000 2.498 27 A HA 0.824 5.144 4.320 -0.001 0.000 0.298 27 A C -0.961 176.532 177.584 -0.151 0.000 1.075 27 A CA -0.685 51.457 52.037 0.175 0.000 0.714 27 A CB 1.896 21.003 19.000 0.178 0.000 1.299 27 A HN 0.816 nan 8.150 nan 0.000 0.407 28 V N 0.962 120.647 119.914 -0.382 0.000 2.823 28 V HA 0.770 4.889 4.120 -0.001 0.000 0.312 28 V C -0.619 175.191 176.094 -0.473 0.000 1.072 28 V CA -0.680 61.245 62.300 -0.626 0.000 0.937 28 V CB 1.883 33.051 31.823 -1.091 0.000 1.013 28 V HN 1.031 nan 8.190 nan 0.000 0.430 29 K N 4.493 124.657 120.400 -0.394 0.000 2.270 29 K HA 0.558 4.878 4.320 -0.001 0.000 0.255 29 K C -2.099 174.332 176.600 -0.282 0.000 0.936 29 K CA -0.621 55.465 56.287 -0.335 0.000 0.809 29 K CB 1.728 34.106 32.500 -0.203 0.000 1.131 29 K HN 0.736 nan 8.250 nan 0.000 0.427 30 Y N 2.360 122.420 120.300 -0.399 0.000 2.406 30 Y HA 0.275 4.825 4.550 -0.001 0.000 0.340 30 Y C -1.266 174.552 175.900 -0.137 0.000 0.975 30 Y CA -0.565 57.418 58.100 -0.195 0.000 1.056 30 Y CB 1.952 40.395 38.460 -0.028 0.000 1.210 30 Y HN 0.567 nan 8.280 nan 0.000 0.448 31 Q N 6.292 125.662 119.800 -0.718 0.000 2.278 31 Q HA 0.305 4.645 4.340 -0.001 0.000 0.257 31 Q C 0.614 176.276 176.000 -0.564 0.000 0.928 31 Q CA -0.459 55.043 55.803 -0.501 0.000 0.932 31 Q CB 1.977 30.497 28.738 -0.364 0.000 1.221 31 Q HN 0.923 nan 8.270 nan 0.000 0.434 32 L N 1.239 122.347 121.223 -0.192 0.000 2.187 32 L HA -0.190 4.150 4.340 -0.001 0.000 0.213 32 L C 1.776 178.584 176.870 -0.103 0.000 1.100 32 L CA 1.171 56.037 54.840 0.044 0.000 0.765 32 L CB -0.198 41.918 42.059 0.095 0.000 0.904 32 L HN 0.715 nan 8.230 nan 0.000 0.437 33 A N -0.294 122.390 122.820 -0.227 0.000 2.251 33 A HA 0.195 4.514 4.320 -0.001 0.000 0.209 33 A C 2.200 179.630 177.584 -0.255 0.000 1.187 33 A CA 0.647 52.501 52.037 -0.305 0.000 0.823 33 A CB -0.585 18.267 19.000 -0.245 0.000 0.846 33 A HN 0.389 nan 8.150 nan 0.000 0.486 34 G N 1.670 110.317 108.800 -0.255 0.000 2.586 34 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 34 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 34 G C -0.280 174.569 174.900 -0.086 0.000 1.216 34 G CA 1.447 46.428 45.100 -0.198 0.000 0.786 34 G HN 0.490 nan 8.290 nan 0.000 0.583 35 P HA -0.015 nan 4.420 nan 0.000 0.221 35 P C 1.760 179.122 177.300 0.103 0.000 1.145 35 P CA 0.695 63.908 63.100 0.188 0.000 0.795 35 P CB -0.047 31.923 31.700 0.450 0.000 0.775 36 I N -0.441 120.048 120.570 -0.135 0.000 2.193 36 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 36 I C 2.195 178.213 176.117 -0.165 0.000 1.084 36 I CA 1.525 62.684 61.300 -0.234 0.000 1.365 36 I CB -0.450 37.256 38.000 -0.489 0.000 1.064 36 I HN -0.101 nan 8.210 nan 0.000 0.410 37 K N 0.485 120.789 120.400 -0.160 0.000 2.148 37 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 37 K C 1.621 178.043 176.600 -0.297 0.000 1.050 37 K CA 1.241 57.426 56.287 -0.170 0.000 0.942 37 K CB -0.135 32.332 32.500 -0.055 0.000 0.724 37 K HN 0.269 nan 8.250 nan 0.000 0.446 38 D N 0.882 121.151 120.400 -0.220 0.000 2.117 38 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 38 D C 1.865 177.812 176.300 -0.588 0.000 0.982 38 D CA 1.239 55.066 54.000 -0.288 0.000 0.828 38 D CB -0.101 40.627 40.800 -0.121 0.000 0.967 38 D HN 0.193 nan 8.370 nan 0.000 0.464 39 A N 0.547 123.048 122.820 -0.532 0.000 1.929 39 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 39 A C 2.362 179.769 177.584 -0.295 0.000 1.176 39 A CA 0.673 52.375 52.037 -0.559 0.000 0.628 39 A CB -0.578 18.374 19.000 -0.080 0.000 0.816 39 A HN 0.171 nan 8.150 nan 0.000 0.444 40 L N -1.009 120.003 121.223 -0.351 0.000 2.109 40 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 40 L C 3.044 179.497 176.870 -0.695 0.000 1.086 40 L CA 0.889 55.485 54.840 -0.407 0.000 0.760 40 L CB -0.445 41.380 42.059 -0.390 0.000 0.910 40 L HN 0.432 nan 8.230 nan 0.000 0.437 41 A N -0.727 121.503 122.820 -0.983 0.000 1.969 41 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 41 A C 2.130 179.587 177.584 -0.212 0.000 1.169 41 A CA 1.411 53.001 52.037 -0.745 0.000 0.635 41 A CB -0.690 18.000 19.000 -0.515 0.000 0.810 41 A HN 0.496 nan 8.150 nan 0.000 0.445 42 Y N 0.365 120.464 120.300 -0.334 0.000 2.153 42 Y HA 0.048 4.597 4.550 -0.001 0.000 0.289 42 Y C 2.611 178.467 175.900 -0.073 0.000 1.127 42 Y CA 1.308 59.293 58.100 -0.191 0.000 1.131 42 Y CB -0.589 37.660 38.460 -0.350 0.000 0.995 42 Y HN 0.267 nan 8.280 nan 0.000 0.505 43 A N 1.298 124.081 122.820 -0.062 0.000 1.940 43 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 43 A C 2.276 179.815 177.584 -0.075 0.000 1.176 43 A CA 1.561 53.553 52.037 -0.075 0.000 0.631 43 A CB -1.715 17.310 19.000 0.042 0.000 0.814 43 A HN 0.882 nan 8.150 nan 0.000 0.446 44 W N 0.733 121.945 121.300 -0.146 0.000 2.354 44 W HA -0.153 4.507 4.660 -0.001 0.000 0.315 44 W C 2.097 178.637 176.519 0.035 0.000 1.206 44 W CA 1.899 59.248 57.345 0.008 0.000 1.290 44 W CB -0.799 28.731 29.460 0.117 0.000 1.152 44 W HN 0.358 nan 8.180 nan 0.000 0.489 45 G N 0.827 109.668 108.800 0.069 0.000 2.469 45 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.219 45 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.219 45 G C 1.496 176.280 174.900 -0.193 0.000 1.150 45 G CA 1.606 46.687 45.100 -0.032 0.000 0.763 45 G HN 0.229 nan 8.290 nan 0.000 0.561 46 V N 0.196 119.947 119.914 -0.273 0.000 2.427 46 V HA -0.055 4.064 4.120 -0.001 0.000 0.248 46 V C 2.281 178.270 176.094 -0.174 0.000 1.051 46 V CA 1.841 63.989 62.300 -0.254 0.000 1.048 46 V CB -0.404 31.208 31.823 -0.352 0.000 0.666 46 V HN 0.490 nan 8.190 nan 0.000 0.456 47 F N 1.445 121.167 119.950 -0.379 0.000 2.387 47 F HA 0.254 4.781 4.527 -0.001 0.000 0.294 47 F C 1.992 177.523 175.800 -0.449 0.000 1.093 47 F CA 1.057 58.828 58.000 -0.382 0.000 1.420 47 F CB -0.412 38.355 39.000 -0.388 0.000 1.086 47 F HN 0.013 nan 8.300 nan 0.000 0.531 48 A N 0.321 122.669 122.820 -0.787 0.000 2.235 48 A HA 0.409 4.729 4.320 -0.001 0.000 0.208 48 A C 2.121 179.468 177.584 -0.395 0.000 1.172 48 A CA 0.806 52.376 52.037 -0.779 0.000 0.786 48 A CB -1.301 17.236 19.000 -0.772 0.000 0.804 48 A HN 0.503 nan 8.150 nan 0.000 0.479 49 A N 0.916 123.533 122.820 -0.339 0.000 1.874 49 A HA -0.096 4.224 4.320 -0.001 0.000 0.214 49 A C 1.834 179.301 177.584 -0.196 0.000 1.189 49 A CA 1.252 53.171 52.037 -0.197 0.000 0.615 49 A CB -0.447 18.460 19.000 -0.154 0.000 0.830 49 A HN 0.525 nan 8.150 nan 0.000 0.443 50 N N 0.371 118.921 118.700 -0.250 0.000 2.289 50 N HA -0.085 4.655 4.740 -0.001 0.000 0.184 50 N C 1.220 176.602 175.510 -0.214 0.000 1.016 50 N CA 1.545 54.468 53.050 -0.211 0.000 0.872 50 N CB -0.588 37.767 38.487 -0.219 0.000 0.973 50 N HN 0.704 nan 8.380 nan 0.000 0.433 51 T N -1.886 112.494 114.554 -0.291 0.000 2.892 51 T HA 0.215 4.565 4.350 -0.001 0.000 0.280 51 T C 0.057 174.671 174.700 -0.142 0.000 1.004 51 T CA -0.643 61.328 62.100 -0.214 0.000 0.950 51 T CB 1.762 70.505 68.868 -0.208 0.000 1.309 51 T HN -0.167 nan 8.240 nan 0.000 0.592 52 D N 0.495 120.804 120.400 -0.152 0.000 2.895 52 D HA 0.223 4.863 4.640 -0.001 0.000 0.258 52 D C -0.916 175.283 176.300 -0.169 0.000 1.311 52 D CA -0.047 53.869 54.000 -0.140 0.000 0.843 52 D CB -0.045 40.660 40.800 -0.159 0.000 1.055 52 D HN 0.393 nan 8.370 nan 0.000 0.486 53 Y N 1.408 121.677 120.300 -0.052 0.000 2.403 53 Y HA 0.247 4.797 4.550 -0.001 0.000 0.323 53 Y C -1.132 174.872 175.900 0.174 0.000 1.226 53 Y CA -1.629 56.519 58.100 0.081 0.000 1.235 53 Y CB 0.271 38.769 38.460 0.064 0.000 1.248 53 Y HN 0.072 nan 8.280 nan 0.000 0.489 57 T N -2.015 112.552 114.554 0.022 0.000 2.884 57 T HA 0.356 4.706 4.350 -0.001 0.000 0.277 57 T C 0.843 175.646 174.700 0.170 0.000 0.976 57 T CA -0.649 61.514 62.100 0.106 0.000 0.956 57 T CB 1.830 70.730 68.868 0.053 0.000 1.113 57 T HN 0.604 nan 8.240 nan 0.000 0.554 58 R N 0.358 120.926 120.500 0.114 0.000 2.241 58 R HA 0.027 4.367 4.340 -0.001 0.000 0.224 58 R C 2.088 178.447 176.300 0.099 0.000 1.101 58 R CA 1.540 57.699 56.100 0.098 0.000 0.995 58 R CB -0.761 29.554 30.300 0.024 0.000 0.870 58 R HN 0.777 nan 8.270 nan 0.000 0.463 59 K N -0.119 120.315 120.400 0.056 0.000 2.057 59 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 59 K C 1.278 177.875 176.600 -0.005 0.000 1.050 59 K CA 1.711 58.012 56.287 0.023 0.000 0.935 59 K CB 0.133 32.640 32.500 0.013 0.000 0.715 59 K HN 0.157 nan 8.250 nan 0.000 0.439 60 E N -0.487 119.662 120.200 -0.085 0.000 2.230 60 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 60 E C 1.372 177.817 176.600 -0.260 0.000 0.987 60 E CA 0.665 56.926 56.400 -0.232 0.000 0.841 60 E CB -0.039 29.316 29.700 -0.575 0.000 0.783 60 E HN 0.213 nan 8.360 nan 0.000 0.481 61 F N 0.751 120.578 119.950 -0.205 0.000 2.408 61 F HA -0.089 4.438 4.527 -0.001 0.000 0.300 61 F C 2.062 177.820 175.800 -0.071 0.000 1.090 61 F CA 0.949 58.861 58.000 -0.147 0.000 1.427 61 F CB 0.171 39.081 39.000 -0.151 0.000 1.070 61 F HN -0.013 nan 8.300 nan 0.000 0.549 62 E N -0.143 120.111 120.200 0.091 0.000 2.478 62 E HA 0.138 4.488 4.350 -0.001 0.000 0.194 62 E C 1.642 178.260 176.600 0.030 0.000 1.045 62 E CA 0.689 57.115 56.400 0.044 0.000 0.868 62 E CB -0.156 29.558 29.700 0.024 0.000 0.885 62 E HN 0.246 nan 8.360 nan 0.000 0.505 63 G N 0.767 109.595 108.800 0.047 0.000 2.147 63 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 63 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 63 G C 0.166 175.096 174.900 0.050 0.000 1.005 63 G CA 0.252 45.391 45.100 0.066 0.000 0.713 63 G HN 0.290 nan 8.290 nan 0.000 0.515 64 I N 1.413 122.009 120.570 0.043 0.000 2.311 64 I HA 0.194 4.364 4.170 -0.001 0.000 0.297 64 I C 0.146 176.291 176.117 0.046 0.000 1.131 64 I CA -0.164 61.154 61.300 0.030 0.000 1.289 64 I CB 0.340 38.350 38.000 0.017 0.000 1.446 64 I HN 0.088 nan 8.210 nan 0.000 0.524 65 D N 4.411 124.837 120.400 0.044 0.000 2.705 65 D HA -0.278 4.362 4.640 -0.001 0.000 0.240 65 D C -0.926 175.435 176.300 0.101 0.000 1.137 65 D CA 1.096 55.124 54.000 0.045 0.000 0.677 65 D CB -1.150 39.668 40.800 0.030 0.000 1.049 65 D HN 0.498 nan 8.370 nan 0.000 0.427 66 Y N -0.065 120.193 120.300 -0.069 0.000 2.519 66 Y HA 0.366 4.916 4.550 -0.001 0.000 0.336 66 Y C -1.475 174.367 175.900 -0.097 0.000 1.089 66 Y CA -1.307 56.736 58.100 -0.096 0.000 1.025 66 Y CB 1.683 40.056 38.460 -0.144 0.000 1.318 66 Y HN -0.168 nan 8.280 nan 0.000 0.452 67 D N 4.053 123.929 120.400 -0.873 0.000 2.313 67 D HA 0.296 4.936 4.640 -0.001 0.000 0.239 67 D C 0.364 176.109 176.300 -0.925 0.000 1.142 67 D CA -0.141 53.468 54.000 -0.650 0.000 0.847 67 D CB 0.978 41.513 40.800 -0.441 0.000 1.082 67 D HN 0.729 nan 8.370 nan 0.000 0.480 68 R N 2.254 122.516 120.500 -0.396 0.000 2.323 68 R HA 0.019 4.359 4.340 -0.001 0.000 0.198 68 R C 0.803 177.019 176.300 -0.140 0.000 0.988 68 R CA 0.317 56.317 56.100 -0.167 0.000 1.041 68 R CB 0.493 30.794 30.300 0.001 0.000 0.926 68 R HN 0.393 nan 8.270 nan 0.000 0.476 69 E N -0.034 120.049 120.200 -0.194 0.000 2.400 69 E HA 0.013 4.362 4.350 -0.001 0.000 0.195 69 E C 0.116 176.646 176.600 -0.117 0.000 1.012 69 E CA 0.411 56.737 56.400 -0.123 0.000 0.875 69 E CB 0.264 29.895 29.700 -0.115 0.000 0.859 69 E HN 0.030 nan 8.360 nan 0.000 0.498 70 T N 3.069 117.506 114.554 -0.195 0.000 2.778 70 T HA -0.076 4.274 4.350 -0.001 0.000 0.282 70 T C 0.469 175.159 174.700 -0.017 0.000 0.983 70 T CA 0.081 62.098 62.100 -0.139 0.000 1.193 70 T CB -0.138 68.581 68.868 -0.249 0.000 0.938 70 T HN 0.018 nan 8.240 nan 0.000 0.523 71 N N 3.112 121.819 118.700 0.013 0.000 2.458 71 N HA 0.026 4.766 4.740 -0.001 0.000 0.258 71 N C 0.621 176.210 175.510 0.132 0.000 1.219 71 N CA 0.080 53.171 53.050 0.069 0.000 0.902 71 N CB 0.479 38.994 38.487 0.047 0.000 1.076 71 N HN 0.559 nan 8.380 nan 0.000 0.455 72 L N 2.205 123.548 121.223 0.200 0.000 2.664 72 L HA 0.213 4.553 4.340 -0.001 0.000 0.233 72 L C 0.150 177.242 176.870 0.371 0.000 1.113 72 L CA -0.181 54.822 54.840 0.272 0.000 0.896 72 L CB -0.203 42.002 42.059 0.242 0.000 1.163 72 L HN 0.560 nan 8.230 nan 0.000 0.497 73 N N 1.653 120.539 118.700 0.309 0.000 2.726 73 N HA -0.138 4.601 4.740 -0.001 0.000 0.253 73 N C -0.812 174.925 175.510 0.378 0.000 1.059 73 N CA 0.722 53.957 53.050 0.308 0.000 0.701 73 N CB -1.289 37.360 38.487 0.269 0.000 0.899 73 N HN 0.251 nan 8.380 nan 0.000 0.548 74 L N 0.253 121.706 121.223 0.384 0.000 2.331 74 L HA 0.428 4.768 4.340 -0.001 0.000 0.275 74 L C 1.025 178.078 176.870 0.305 0.000 1.022 74 L CA -0.689 54.328 54.840 0.294 0.000 0.812 74 L CB 1.537 43.635 42.059 0.065 0.000 1.257 74 L HN -0.046 nan 8.230 nan 0.000 0.435 75 T N 0.733 115.406 114.554 0.198 0.000 2.901 75 T HA 0.052 4.401 4.350 -0.001 0.000 0.301 75 T C 1.164 175.924 174.700 0.099 0.000 1.012 75 T CA -0.364 61.836 62.100 0.167 0.000 1.135 75 T CB 0.950 69.899 68.868 0.135 0.000 0.936 75 T HN 0.526 nan 8.240 nan 0.000 0.539 76 K N 1.381 121.884 120.400 0.172 0.000 2.286 76 K HA -0.104 4.216 4.320 -0.001 0.000 0.203 76 K C 1.891 178.475 176.600 -0.027 0.000 1.045 76 K CA 0.707 57.068 56.287 0.123 0.000 0.935 76 K CB -0.073 32.530 32.500 0.172 0.000 0.737 76 K HN 0.363 nan 8.250 nan 0.000 0.460 77 L N 1.429 122.659 121.223 0.013 0.000 2.027 77 L HA -0.166 4.174 4.340 -0.001 0.000 0.206 77 L C 1.917 178.761 176.870 -0.044 0.000 1.074 77 L CA 1.891 56.737 54.840 0.010 0.000 0.745 77 L CB -0.781 41.317 42.059 0.065 0.000 0.898 77 L HN 0.259 nan 8.230 nan 0.000 0.433 78 E N -1.206 118.953 120.200 -0.068 0.000 2.072 78 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 78 E C 2.203 178.518 176.600 -0.474 0.000 0.982 78 E CA 0.757 57.048 56.400 -0.181 0.000 0.803 78 E CB -0.211 29.453 29.700 -0.061 0.000 0.755 78 E HN 0.198 nan 8.360 nan 0.000 0.453 79 V N 1.906 121.528 119.914 -0.486 0.000 2.380 79 V HA -0.267 3.853 4.120 -0.001 0.000 0.251 79 V C 2.241 178.044 176.094 -0.485 0.000 1.063 79 V CA 1.577 63.478 62.300 -0.664 0.000 1.055 79 V CB -0.385 30.776 31.823 -1.102 0.000 0.657 79 V HN 0.288 nan 8.190 nan 0.000 0.455 80 I N 0.550 120.913 120.570 -0.344 0.000 2.394 80 I HA -0.199 3.970 4.170 -0.001 0.000 0.251 80 I C 2.626 178.579 176.117 -0.273 0.000 1.136 80 I CA 1.897 63.015 61.300 -0.304 0.000 1.425 80 I CB -0.470 37.399 38.000 -0.220 0.000 1.079 80 I HN 0.544 nan 8.210 nan 0.000 0.425 81 T N -1.179 113.261 114.554 -0.190 0.000 2.896 81 T HA -0.012 4.337 4.350 -0.001 0.000 0.263 81 T C 1.825 176.424 174.700 -0.168 0.000 1.050 81 T CA 0.607 62.654 62.100 -0.089 0.000 1.140 81 T CB -0.496 68.383 68.868 0.018 0.000 0.877 81 T HN 0.196 nan 8.240 nan 0.000 0.457 82 I N 0.752 121.120 120.570 -0.337 0.000 2.179 82 I HA -0.138 4.032 4.170 -0.001 0.000 0.242 82 I C 2.718 178.743 176.117 -0.154 0.000 1.088 82 I CA 1.191 62.305 61.300 -0.310 0.000 1.357 82 I CB -0.347 37.393 38.000 -0.433 0.000 1.051 82 I HN 0.167 nan 8.210 nan 0.000 0.409 83 M N -0.046 119.435 119.600 -0.198 0.000 2.117 83 M HA -0.235 4.245 4.480 -0.001 0.000 0.262 83 M C 2.275 178.500 176.300 -0.125 0.000 1.065 83 M CA 1.669 56.890 55.300 -0.132 0.000 1.114 83 M CB -1.297 31.172 32.600 -0.217 0.000 1.361 83 M HN 0.345 nan 8.290 nan 0.000 0.408 84 E N -0.384 119.687 120.200 -0.215 0.000 2.204 84 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 84 E C 1.845 178.460 176.600 0.025 0.000 0.989 84 E CA 0.825 57.119 56.400 -0.178 0.000 0.824 84 E CB 0.181 29.827 29.700 -0.089 0.000 0.756 84 E HN 0.406 nan 8.360 nan 0.000 0.477 85 Q N 0.059 119.895 119.800 0.060 0.000 2.172 85 Q HA -0.018 4.321 4.340 -0.001 0.000 0.200 85 Q C 2.048 178.217 176.000 0.283 0.000 0.964 85 Q CA 1.266 57.168 55.803 0.165 0.000 0.855 85 Q CB -0.120 28.688 28.738 0.116 0.000 0.918 85 Q HN 0.405 nan 8.270 nan 0.000 0.444 86 A N -0.209 122.747 122.820 0.226 0.000 1.930 86 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 86 A C 1.810 179.559 177.584 0.274 0.000 1.175 86 A CA 0.826 53.011 52.037 0.245 0.000 0.627 86 A CB -0.629 18.470 19.000 0.165 0.000 0.815 86 A HN 0.233 nan 8.150 nan 0.000 0.443 87 F N -0.121 119.824 119.950 -0.008 0.000 2.171 87 F HA -0.183 4.344 4.527 -0.001 0.000 0.300 87 F C 2.650 178.417 175.800 -0.054 0.000 1.090 87 F CA 0.752 58.698 58.000 -0.090 0.000 1.293 87 F CB -0.838 38.045 39.000 -0.194 0.000 1.013 87 F HN 0.273 nan 8.300 nan 0.000 0.486 88 C N -1.325 118.081 119.300 0.176 0.000 2.429 88 C HA -0.218 4.241 4.460 -0.001 0.000 0.277 88 C C 2.638 177.639 174.990 0.018 0.000 1.262 88 C CA 0.834 59.896 59.018 0.073 0.000 1.733 88 C CB -1.346 26.445 27.740 0.085 0.000 2.010 88 C HN 0.557 nan 8.230 nan 0.000 0.483 89 Y N 1.427 121.657 120.300 -0.118 0.000 2.145 89 Y HA -0.135 4.414 4.550 -0.001 0.000 0.286 89 Y C 2.208 178.027 175.900 -0.135 0.000 1.145 89 Y CA 1.565 59.489 58.100 -0.293 0.000 1.148 89 Y CB -0.499 37.708 38.460 -0.421 0.000 0.981 89 Y HN 0.214 nan 8.280 nan 0.000 0.507 90 L N 0.153 121.471 121.223 0.158 0.000 2.046 90 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 90 L C 2.254 179.120 176.870 -0.005 0.000 1.077 90 L CA 1.768 56.677 54.840 0.115 0.000 0.747 90 L CB -0.751 41.370 42.059 0.103 0.000 0.896 90 L HN 0.263 nan 8.230 nan 0.000 0.432 91 N N 0.265 118.928 118.700 -0.062 0.000 2.205 91 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 91 N C 1.736 177.220 175.510 -0.044 0.000 1.015 91 N CA 1.290 54.313 53.050 -0.045 0.000 0.862 91 N CB -0.132 38.342 38.487 -0.023 0.000 0.986 91 N HN 0.277 nan 8.380 nan 0.000 0.429 92 G N -0.569 108.161 108.800 -0.117 0.000 2.572 92 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.216 92 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.216 92 G C 1.514 176.322 174.900 -0.154 0.000 1.133 92 G CA 0.394 45.406 45.100 -0.147 0.000 0.791 92 G HN 0.174 nan 8.290 nan 0.000 0.538 93 K N -0.167 120.144 120.400 -0.148 0.000 2.141 93 K HA 0.157 4.477 4.320 -0.001 0.000 0.202 93 K C 0.492 177.065 176.600 -0.045 0.000 1.045 93 K CA 0.411 56.636 56.287 -0.103 0.000 0.971 93 K CB 0.220 32.677 32.500 -0.072 0.000 0.795 93 K HN 0.147 nan 8.250 nan 0.000 0.459 94 S N 0.823 116.531 115.700 0.013 0.000 2.584 94 S HA 0.330 4.800 4.470 -0.001 0.000 0.280 94 S C -2.966 171.718 174.600 0.140 0.000 1.162 94 S CA -1.241 56.977 58.200 0.030 0.000 0.951 94 S CB 1.446 64.605 63.200 -0.068 0.000 1.108 94 S HN -0.228 nan 8.310 nan 0.000 0.464 95 P HA 0.160 nan 4.420 nan 0.000 0.262 95 P C -0.749 176.594 177.300 0.070 0.000 1.182 95 P CA 0.253 63.389 63.100 0.059 0.000 0.761 95 P CB 0.009 31.732 31.700 0.038 0.000 0.795 96 I N 3.225 123.740 120.570 -0.092 0.000 2.337 96 I HA 0.137 4.307 4.170 -0.001 0.000 0.291 96 I C 1.199 177.279 176.117 -0.062 0.000 1.046 96 I CA -0.705 60.422 61.300 -0.288 0.000 1.324 96 I CB 0.340 37.960 38.000 -0.634 0.000 1.409 96 I HN 0.242 nan 8.210 nan 0.000 0.494 97 K N 5.447 125.858 120.400 0.019 0.000 2.477 97 K HA -0.011 4.309 4.320 -0.001 0.000 0.275 97 K C 1.108 177.814 176.600 0.175 0.000 1.054 97 K CA 1.231 57.569 56.287 0.086 0.000 1.135 97 K CB 0.032 32.582 32.500 0.083 0.000 0.854 97 K HN 0.957 nan 8.250 nan 0.000 0.484 98 G N 2.007 110.895 108.800 0.147 0.000 2.143 98 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.248 98 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.248 98 G C -0.308 174.749 174.900 0.262 0.000 0.991 98 G CA 0.091 45.307 45.100 0.194 0.000 0.689 98 G HN 0.498 nan 8.290 nan 0.000 0.522 99 V N 0.617 120.661 119.914 0.216 0.000 2.540 99 V HA 0.795 4.915 4.120 -0.001 0.000 0.302 99 V C -0.624 175.639 176.094 0.282 0.000 1.035 99 V CA -0.971 61.459 62.300 0.218 0.000 0.873 99 V CB 1.846 33.737 31.823 0.112 0.000 0.992 99 V HN 0.322 nan 8.190 nan 0.000 0.428 100 F N 4.736 124.743 119.950 0.094 0.000 2.547 100 F HA 0.742 5.268 4.527 -0.000 0.000 0.316 100 F C -0.541 175.298 175.800 0.065 0.000 1.121 100 F CA -1.313 56.754 58.000 0.112 0.000 0.911 100 F CB 2.025 41.133 39.000 0.180 0.000 1.179 100 F HN 0.235 nan 8.300 nan 0.000 0.443 101 V N 7.151 126.973 119.914 -0.153 0.000 2.427 101 V HA 0.458 4.578 4.120 -0.001 0.000 0.286 101 V C -0.628 175.160 176.094 -0.510 0.000 1.034 101 V CA -0.537 61.552 62.300 -0.351 0.000 0.893 101 V CB 1.048 32.776 31.823 -0.159 0.000 0.982 101 V HN 0.516 nan 8.190 nan 0.000 0.452 102 F N 0.926 120.631 119.950 -0.408 0.000 2.563 102 F HA 0.744 5.270 4.527 -0.001 0.000 0.316 102 F C -0.446 175.231 175.800 -0.205 0.000 1.076 102 F CA -1.657 56.115 58.000 -0.381 0.000 0.921 102 F CB 1.030 39.781 39.000 -0.415 0.000 1.209 102 F HN 0.367 nan 8.300 nan 0.000 0.462 103 D N 0.817 121.232 120.400 0.026 0.000 2.277 103 D HA 0.134 4.774 4.640 -0.001 0.000 0.249 103 D C -0.812 175.515 176.300 0.046 0.000 1.134 103 D CA 0.095 54.099 54.000 0.007 0.000 0.863 103 D CB 0.834 41.637 40.800 0.005 0.000 1.143 103 D HN 0.686 nan 8.370 nan 0.000 0.458 104 D N 3.950 124.363 120.400 0.022 0.000 3.008 104 D HA 0.055 4.695 4.640 -0.001 0.000 0.312 104 D C -0.704 175.605 176.300 0.015 0.000 1.361 104 D CA -0.156 53.863 54.000 0.032 0.000 0.858 104 D CB 0.003 40.818 40.800 0.024 0.000 1.098 104 D HN 0.584 nan 8.370 nan 0.000 0.482 105 E N -0.594 119.614 120.200 0.014 0.000 2.937 105 E HA -0.184 4.165 4.350 -0.001 0.000 0.152 105 E C 0.610 177.214 176.600 0.007 0.000 1.769 105 E CA 0.402 56.808 56.400 0.010 0.000 0.688 105 E CB -1.211 28.494 29.700 0.009 0.000 1.091 105 E HN 0.639 nan 8.360 nan 0.000 0.362 106 G N 2.079 110.884 108.800 0.008 0.000 2.176 106 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.252 106 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.252 106 G C -0.064 174.840 174.900 0.006 0.000 1.024 106 G CA 0.736 45.841 45.100 0.009 0.000 0.755 106 G HN 0.354 nan 8.290 nan 0.000 0.507 107 K N 0.475 120.876 120.400 0.002 0.000 2.713 107 K HA 0.199 4.518 4.320 -0.001 0.000 0.304 107 K C -0.050 176.531 176.600 -0.033 0.000 1.240 107 K CA -0.469 55.813 56.287 -0.009 0.000 1.080 107 K CB 1.000 33.492 32.500 -0.013 0.000 1.387 107 K HN 0.608 nan 8.250 nan 0.000 0.527 108 E N 1.355 121.534 120.200 -0.035 0.000 2.343 108 E HA 0.495 4.844 4.350 -0.001 0.000 0.269 108 E C -0.352 176.149 176.600 -0.166 0.000 1.047 108 E CA -0.598 55.741 56.400 -0.102 0.000 0.874 108 E CB 1.238 30.894 29.700 -0.072 0.000 1.033 108 E HN 0.374 nan 8.360 nan 0.000 0.409 109 S N 0.551 116.033 115.700 -0.365 0.000 2.618 109 S HA 0.557 5.026 4.470 -0.001 0.000 0.277 109 S C -0.170 174.013 174.600 -0.695 0.000 1.138 109 S CA -0.811 57.134 58.200 -0.425 0.000 0.844 109 S CB 1.176 64.116 63.200 -0.432 0.000 1.127 109 S HN 0.716 nan 8.310 nan 0.000 0.474 110 V N -0.025 119.624 119.914 -0.442 0.000 2.716 110 V HA 0.573 4.693 4.120 -0.001 0.000 0.304 110 V C 0.376 176.190 176.094 -0.467 0.000 1.053 110 V CA -1.184 60.883 62.300 -0.389 0.000 0.984 110 V CB 0.530 32.286 31.823 -0.111 0.000 1.021 110 V HN 1.054 nan 8.190 nan 0.000 0.467 111 N N 1.258 119.855 118.700 -0.172 0.000 2.239 111 N HA -0.090 4.650 4.740 -0.001 0.000 0.225 111 N C 0.454 175.963 175.510 -0.002 0.000 1.283 111 N CA 0.285 53.411 53.050 0.125 0.000 0.868 111 N CB 0.055 38.756 38.487 0.358 0.000 1.098 111 N HN 0.638 nan 8.380 nan 0.000 0.436 112 F N -0.268 119.855 119.950 0.288 0.000 2.102 112 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 112 F C 2.422 178.367 175.800 0.241 0.000 1.105 112 F CA 1.089 59.225 58.000 0.227 0.000 1.239 112 F CB -0.945 38.148 39.000 0.155 0.000 0.991 112 F HN 0.321 nan 8.300 nan 0.000 0.474 113 V N -0.251 119.892 119.914 0.382 0.000 2.343 113 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 113 V C 2.588 178.842 176.094 0.266 0.000 1.051 113 V CA 1.582 64.047 62.300 0.274 0.000 1.036 113 V CB -1.896 30.056 31.823 0.215 0.000 0.654 113 V HN 0.320 nan 8.190 nan 0.000 0.451 114 A N -0.022 122.974 122.820 0.294 0.000 1.877 114 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 114 A C 2.135 179.799 177.584 0.132 0.000 1.186 114 A CA 2.047 54.278 52.037 0.324 0.000 0.620 114 A CB -0.844 18.297 19.000 0.235 0.000 0.822 114 A HN 0.479 nan 8.150 nan 0.000 0.443 115 F N 1.316 121.283 119.950 0.029 0.000 2.126 115 F HA -0.233 4.294 4.527 -0.001 0.000 0.299 115 F C 2.264 178.095 175.800 0.051 0.000 1.096 115 F CA 2.120 60.114 58.000 -0.009 0.000 1.255 115 F CB -0.152 38.877 39.000 0.049 0.000 0.997 115 F HN 0.234 nan 8.300 nan 0.000 0.479 116 N N 0.308 119.193 118.700 0.309 0.000 2.142 116 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 116 N C 1.876 177.436 175.510 0.084 0.000 1.023 116 N CA 1.226 54.400 53.050 0.207 0.000 0.852 116 N CB -0.370 38.240 38.487 0.205 0.000 0.998 116 N HN 0.293 nan 8.380 nan 0.000 0.424 117 K N 0.873 121.327 120.400 0.090 0.000 2.097 117 K HA 0.077 4.397 4.320 -0.001 0.000 0.205 117 K C 2.045 178.665 176.600 0.034 0.000 1.050 117 K CA 0.550 56.873 56.287 0.060 0.000 0.938 117 K CB 0.013 32.546 32.500 0.054 0.000 0.718 117 K HN 0.105 nan 8.250 nan 0.000 0.442 118 I N 0.659 121.192 120.570 -0.061 0.000 2.179 118 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 118 I C 2.270 178.272 176.117 -0.192 0.000 1.088 118 I CA 1.733 62.905 61.300 -0.214 0.000 1.357 118 I CB -0.768 36.882 38.000 -0.583 0.000 1.051 118 I HN 0.369 nan 8.210 nan 0.000 0.409 119 T N -1.634 112.794 114.554 -0.210 0.000 2.708 119 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 119 T C 1.559 176.251 174.700 -0.014 0.000 1.037 119 T CA 1.398 63.434 62.100 -0.106 0.000 1.146 119 T CB -0.529 68.325 68.868 -0.024 0.000 0.865 119 T HN 0.193 nan 8.240 nan 0.000 0.435 120 D N 1.266 121.671 120.400 0.008 0.000 2.092 120 D HA -0.067 4.572 4.640 -0.001 0.000 0.193 120 D C 2.396 178.719 176.300 0.039 0.000 0.994 120 D CA 0.939 54.957 54.000 0.030 0.000 0.828 120 D CB -0.777 40.042 40.800 0.031 0.000 0.963 120 D HN 0.272 nan 8.370 nan 0.000 0.450 121 V N 1.416 121.354 119.914 0.040 0.000 2.295 121 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 121 V C 2.319 178.469 176.094 0.093 0.000 1.049 121 V CA 1.038 63.380 62.300 0.070 0.000 1.024 121 V CB -0.250 31.630 31.823 0.095 0.000 0.648 121 V HN 0.196 nan 8.190 nan 0.000 0.447 122 I N 0.565 121.176 120.570 0.068 0.000 2.676 122 I HA -0.099 4.071 4.170 -0.001 0.000 0.259 122 I C 2.038 178.252 176.117 0.162 0.000 1.194 122 I CA 1.104 62.477 61.300 0.122 0.000 1.473 122 I CB -1.457 36.543 38.000 0.001 0.000 1.096 122 I HN 0.384 nan 8.210 nan 0.000 0.443 123 N N 1.254 120.013 118.700 0.099 0.000 2.396 123 N HA -0.078 4.662 4.740 -0.001 0.000 0.180 123 N C 1.203 176.770 175.510 0.094 0.000 1.028 123 N CA 0.674 53.783 53.050 0.098 0.000 0.893 123 N CB -0.206 38.322 38.487 0.068 0.000 0.967 123 N HN 0.499 nan 8.380 nan 0.000 0.440 124 N N 0.429 119.182 118.700 0.088 0.000 2.336 124 N HA 0.031 4.771 4.740 -0.001 0.000 0.189 124 N C -0.304 175.245 175.510 0.065 0.000 1.113 124 N CA 0.052 53.141 53.050 0.066 0.000 0.858 124 N CB 0.809 39.328 38.487 0.053 0.000 0.970 124 N HN 0.077 nan 8.380 nan 0.000 0.471 125 I N 2.065 122.700 120.570 0.108 0.000 2.347 125 I HA 0.047 4.217 4.170 -0.001 0.000 0.294 125 I C 1.189 177.284 176.117 -0.036 0.000 1.090 125 I CA -0.042 61.290 61.300 0.054 0.000 1.314 125 I CB 0.585 38.668 38.000 0.138 0.000 1.423 125 I HN -0.145 nan 8.210 nan 0.000 0.503 126 E N 3.140 123.295 120.200 -0.076 0.000 2.489 126 E HA 0.022 4.372 4.350 -0.001 0.000 0.193 126 E C 0.138 176.627 176.600 -0.186 0.000 1.057 126 E CA 0.174 56.519 56.400 -0.091 0.000 0.866 126 E CB 0.111 29.779 29.700 -0.052 0.000 0.916 126 E HN 0.593 nan 8.360 nan 0.000 0.500 127 D N 0.684 120.889 120.400 -0.324 0.000 2.447 127 D HA 0.075 4.715 4.640 -0.001 0.000 0.265 127 D C 0.503 176.429 176.300 -0.623 0.000 1.250 127 D CA -0.192 53.563 54.000 -0.409 0.000 1.046 127 D CB 0.531 41.086 40.800 -0.409 0.000 1.095 127 D HN -0.064 nan 8.370 nan 0.000 0.555 128 Q N -0.364 119.137 119.800 -0.499 0.000 2.245 128 Q HA 0.375 4.715 4.340 -0.001 0.000 0.256 128 Q C -1.165 174.564 176.000 -0.452 0.000 0.942 128 Q CA -0.815 54.731 55.803 -0.429 0.000 0.896 128 Q CB 0.949 29.585 28.738 -0.169 0.000 1.272 128 Q HN 0.463 nan 8.270 nan 0.000 0.442 129 W N 2.915 124.234 121.300 0.031 0.000 2.430 129 W HA 0.252 4.912 4.660 -0.001 0.000 0.380 129 W C -0.063 176.470 176.519 0.022 0.000 1.045 129 W CA -0.525 56.837 57.345 0.029 0.000 1.547 129 W CB 0.561 30.044 29.460 0.039 0.000 1.554 129 W HN 0.625 nan 8.180 nan 0.000 0.378 130 S N 0.087 115.913 115.700 0.211 0.000 2.722 130 S HA 0.330 4.800 4.470 -0.001 0.000 0.292 130 S C 0.739 175.411 174.600 0.120 0.000 1.135 130 S CA -0.988 57.281 58.200 0.114 0.000 1.003 130 S CB 1.770 64.990 63.200 0.032 0.000 1.067 130 S HN 0.219 nan 8.310 nan 0.000 0.546 131 V N 1.426 121.362 119.914 0.038 0.000 2.392 131 V HA -0.154 3.965 4.120 -0.001 0.000 0.249 131 V C 2.928 179.064 176.094 0.070 0.000 1.059 131 V CA 2.002 64.285 62.300 -0.027 0.000 1.051 131 V CB -0.838 30.864 31.823 -0.202 0.000 0.658 131 V HN 0.884 nan 8.190 nan 0.000 0.455 132 R N 0.291 120.824 120.500 0.054 0.000 2.189 132 R HA -0.139 4.200 4.340 -0.001 0.000 0.223 132 R C 2.208 178.557 176.300 0.083 0.000 1.092 132 R CA 1.509 57.639 56.100 0.051 0.000 0.989 132 R CB -0.322 29.984 30.300 0.010 0.000 0.876 132 R HN 0.389 nan 8.270 nan 0.000 0.457 133 R N 0.060 120.640 120.500 0.134 0.000 2.173 133 R HA 0.162 4.502 4.340 -0.001 0.000 0.208 133 R C 2.197 178.693 176.300 0.326 0.000 1.035 133 R CA 0.626 56.838 56.100 0.187 0.000 1.004 133 R CB -0.322 30.073 30.300 0.158 0.000 0.917 133 R HN 0.217 nan 8.270 nan 0.000 0.462 134 L N -0.304 121.101 121.223 0.303 0.000 2.093 134 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 134 L C 2.228 179.193 176.870 0.158 0.000 1.085 134 L CA 1.354 56.329 54.840 0.224 0.000 0.755 134 L CB -0.281 41.880 42.059 0.170 0.000 0.904 134 L HN 0.244 nan 8.230 nan 0.000 0.435 135 M N -1.143 118.536 119.600 0.131 0.000 2.159 135 M HA -0.251 4.228 4.480 -0.001 0.000 0.263 135 M C 2.320 178.649 176.300 0.049 0.000 1.063 135 M CA 1.701 57.037 55.300 0.061 0.000 1.110 135 M CB -0.327 32.293 32.600 0.033 0.000 1.374 135 M HN 0.265 nan 8.290 nan 0.000 0.411 136 Q N -0.031 119.822 119.800 0.089 0.000 2.046 136 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 136 Q C 2.195 178.287 176.000 0.153 0.000 0.975 136 Q CA 1.577 57.440 55.803 0.099 0.000 0.836 136 Q CB -0.063 28.734 28.738 0.099 0.000 0.896 136 Q HN 0.562 nan 8.270 nan 0.000 0.428 137 A N 0.633 123.575 122.820 0.203 0.000 1.877 137 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 137 A C 1.940 179.655 177.584 0.219 0.000 1.186 137 A CA 1.283 53.461 52.037 0.235 0.000 0.620 137 A CB -0.701 18.481 19.000 0.302 0.000 0.822 137 A HN 0.417 nan 8.150 nan 0.000 0.443 138 L N -0.044 121.294 121.223 0.191 0.000 1.988 138 L HA 0.045 4.384 4.340 -0.001 0.000 0.207 138 L C 2.452 179.512 176.870 0.316 0.000 1.071 138 L CA 2.556 57.539 54.840 0.238 0.000 0.744 138 L CB -1.345 40.817 42.059 0.172 0.000 0.893 138 L HN 0.287 nan 8.230 nan 0.000 0.433 139 G N -2.128 106.795 108.800 0.205 0.000 2.421 139 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 139 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 139 G C 1.277 176.431 174.900 0.424 0.000 1.171 139 G CA 1.417 46.649 45.100 0.219 0.000 0.775 139 G HN 0.483 nan 8.290 nan 0.000 0.543 140 T N -0.397 114.322 114.554 0.276 0.000 3.138 140 T HA 0.087 4.437 4.350 -0.001 0.000 0.245 140 T C 1.803 176.647 174.700 0.240 0.000 0.982 140 T CA 0.426 62.687 62.100 0.268 0.000 1.134 140 T CB -0.025 68.955 68.868 0.187 0.000 1.032 140 T HN 0.096 nan 8.240 nan 0.000 0.442 141 D N 1.442 121.968 120.400 0.211 0.000 2.149 141 D HA -0.038 4.602 4.640 -0.001 0.000 0.198 141 D C 1.823 178.260 176.300 0.229 0.000 0.990 141 D CA 1.051 55.166 54.000 0.192 0.000 0.839 141 D CB 0.145 41.059 40.800 0.189 0.000 0.948 141 D HN 0.300 nan 8.370 nan 0.000 0.460 142 L N 0.090 121.491 121.223 0.297 0.000 2.370 142 L HA 0.024 4.364 4.340 -0.001 0.000 0.191 142 L C 2.528 179.698 176.870 0.500 0.000 1.203 142 L CA -0.034 55.056 54.840 0.417 0.000 0.825 142 L CB -0.209 42.124 42.059 0.457 0.000 1.048 142 L HN -0.106 nan 8.230 nan 0.000 0.487 143 I N -0.142 120.671 120.570 0.405 0.000 2.090 143 I HA -0.244 3.925 4.170 -0.001 0.000 0.236 143 I C 2.577 178.852 176.117 0.263 0.000 1.064 143 I CA 1.410 62.867 61.300 0.262 0.000 1.324 143 I CB -0.724 37.261 38.000 -0.025 0.000 1.044 143 I HN 0.088 nan 8.210 nan 0.000 0.399 144 V N 1.748 121.857 119.914 0.324 0.000 2.295 144 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 144 V C 2.189 178.377 176.094 0.156 0.000 1.049 144 V CA 1.980 64.437 62.300 0.262 0.000 1.024 144 V CB -0.777 31.269 31.823 0.373 0.000 0.648 144 V HN 0.449 nan 8.190 nan 0.000 0.447 145 N N 0.029 118.829 118.700 0.165 0.000 2.333 145 N HA -0.034 4.706 4.740 -0.001 0.000 0.178 145 N C 1.481 177.019 175.510 0.046 0.000 1.018 145 N CA 0.948 54.053 53.050 0.092 0.000 0.882 145 N CB -0.248 38.296 38.487 0.095 0.000 0.984 145 N HN 0.507 nan 8.380 nan 0.000 0.434 146 N N -1.068 117.673 118.700 0.069 0.000 2.273 146 N HA 0.171 4.911 4.740 -0.001 0.000 0.192 146 N C 0.330 175.591 175.510 -0.415 0.000 1.132 146 N CA 0.223 53.181 53.050 -0.153 0.000 0.887 146 N CB 0.559 38.949 38.487 -0.161 0.000 1.048 146 N HN 0.132 nan 8.380 nan 0.000 0.490 147 F N 0.124 120.091 119.950 0.029 0.000 2.495 147 F HA 0.286 4.812 4.527 -0.001 0.000 0.272 147 F C -0.009 175.764 175.800 -0.044 0.000 0.919 147 F CA -0.139 57.853 58.000 -0.012 0.000 1.178 147 F CB 0.734 39.701 39.000 -0.055 0.000 1.030 147 F HN -0.260 nan 8.300 nan 0.000 0.777 148 D N -0.434 120.041 120.400 0.124 0.000 2.419 148 D HA 0.177 4.817 4.640 -0.001 0.000 0.219 148 D C 0.538 176.883 176.300 0.075 0.000 1.349 148 D CA -0.219 53.822 54.000 0.070 0.000 0.964 148 D CB 1.069 41.909 40.800 0.067 0.000 1.463 148 D HN -0.036 nan 8.370 nan 0.000 0.573 149 R N 2.682 123.213 120.500 0.051 0.000 2.139 149 R HA -0.097 4.243 4.340 -0.001 0.000 0.243 149 R C 1.276 177.693 176.300 0.194 0.000 1.145 149 R CA 1.207 57.324 56.100 0.028 0.000 0.976 149 R CB 0.182 30.411 30.300 -0.118 0.000 0.866 149 R HN 0.426 nan 8.270 nan 0.000 0.449 150 M N -1.078 118.612 119.600 0.150 0.000 2.428 150 M HA -0.013 4.467 4.480 -0.001 0.000 0.239 150 M C 0.937 177.293 176.300 0.093 0.000 1.121 150 M CA 0.171 55.577 55.300 0.176 0.000 1.019 150 M CB -0.349 32.327 32.600 0.126 0.000 1.485 150 M HN 0.101 nan 8.290 nan 0.000 0.484 151 Y N 0.131 120.333 120.300 -0.164 0.000 2.193 151 Y HA -0.256 4.294 4.550 -0.001 0.000 0.285 151 Y C 1.566 177.232 175.900 -0.390 0.000 1.166 151 Y CA 2.040 59.909 58.100 -0.385 0.000 1.181 151 Y CB -0.226 37.838 38.460 -0.660 0.000 0.976 151 Y HN 0.231 nan 8.280 nan 0.000 0.520 152 W N -1.694 119.700 121.300 0.157 0.000 2.436 152 W HA -0.056 4.604 4.660 -0.000 0.000 0.284 152 W C 2.240 178.860 176.519 0.169 0.000 1.225 152 W CA 0.927 58.350 57.345 0.129 0.000 1.271 152 W CB -0.581 28.991 29.460 0.186 0.000 1.114 152 W HN -0.229 nan 8.180 nan 0.000 0.559 153 V N 0.732 120.843 119.914 0.327 0.000 2.591 153 V HA -0.196 3.924 4.120 -0.001 0.000 0.249 153 V C 2.079 178.335 176.094 0.271 0.000 1.053 153 V CA 1.535 64.063 62.300 0.380 0.000 1.068 153 V CB -0.628 31.369 31.823 0.290 0.000 0.689 153 V HN 0.134 nan 8.190 nan 0.000 0.462 154 K N 0.160 120.586 120.400 0.044 0.000 2.057 154 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 154 K C 2.057 178.575 176.600 -0.138 0.000 1.049 154 K CA 1.315 57.550 56.287 -0.087 0.000 0.931 154 K CB -0.267 32.122 32.500 -0.185 0.000 0.714 154 K HN 0.363 nan 8.250 nan 0.000 0.440 155 L N 0.223 121.357 121.223 -0.149 0.000 2.141 155 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 155 L C 2.387 179.234 176.870 -0.037 0.000 1.094 155 L CA 0.889 55.690 54.840 -0.066 0.000 0.763 155 L CB -0.503 41.576 42.059 0.033 0.000 0.908 155 L HN 0.183 nan 8.230 nan 0.000 0.437 156 F N 1.236 121.138 119.950 -0.081 0.000 2.186 156 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 156 F C 2.395 178.064 175.800 -0.217 0.000 1.090 156 F CA 0.938 58.705 58.000 -0.390 0.000 1.307 156 F CB -0.446 38.546 39.000 -0.014 0.000 1.019 156 F HN -0.059 nan 8.300 nan 0.000 0.489 157 A N 1.530 123.849 122.820 -0.836 0.000 1.933 157 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 157 A C 2.354 179.674 177.584 -0.441 0.000 1.175 157 A CA 1.863 53.442 52.037 -0.763 0.000 0.628 157 A CB -1.239 17.553 19.000 -0.347 0.000 0.814 157 A HN 0.551 nan 8.150 nan 0.000 0.444 158 L N -0.918 120.120 121.223 -0.308 0.000 2.017 158 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 158 L C 2.418 179.174 176.870 -0.189 0.000 1.073 158 L CA 1.985 56.703 54.840 -0.205 0.000 0.745 158 L CB -0.614 41.360 42.059 -0.142 0.000 0.894 158 L HN 0.481 nan 8.230 nan 0.000 0.432 159 D N -1.043 119.226 120.400 -0.218 0.000 2.117 159 D HA -0.260 4.380 4.640 -0.001 0.000 0.198 159 D C 2.096 178.353 176.300 -0.071 0.000 0.982 159 D CA 0.832 54.766 54.000 -0.110 0.000 0.828 159 D CB -0.014 40.681 40.800 -0.175 0.000 0.967 159 D HN 0.250 nan 8.370 nan 0.000 0.464 160 Y N 0.956 120.975 120.300 -0.469 0.000 2.145 160 Y HA -0.113 4.437 4.550 -0.001 0.000 0.286 160 Y C 1.795 177.553 175.900 -0.236 0.000 1.145 160 Y CA 1.429 59.156 58.100 -0.621 0.000 1.148 160 Y CB -0.504 37.353 38.460 -1.004 0.000 0.981 160 Y HN 0.042 nan 8.280 nan 0.000 0.507 161 L N -0.233 120.768 121.223 -0.370 0.000 2.141 161 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 161 L C 2.068 178.841 176.870 -0.162 0.000 1.094 161 L CA 1.619 56.255 54.840 -0.342 0.000 0.763 161 L CB -0.562 41.310 42.059 -0.311 0.000 0.908 161 L HN 0.138 nan 8.230 nan 0.000 0.437 162 D N 0.003 120.340 120.400 -0.105 0.000 2.219 162 D HA -0.161 4.479 4.640 -0.001 0.000 0.205 162 D C 1.862 178.186 176.300 0.041 0.000 0.970 162 D CA 1.075 55.061 54.000 -0.023 0.000 0.851 162 D CB 0.226 41.027 40.800 0.001 0.000 0.943 162 D HN -0.052 nan 8.370 nan 0.000 0.488 163 K N -1.228 119.211 120.400 0.065 0.000 2.358 163 K HA 0.172 4.492 4.320 -0.001 0.000 0.197 163 K C 1.091 177.744 176.600 0.087 0.000 1.025 163 K CA -0.279 56.102 56.287 0.157 0.000 1.104 163 K CB -0.194 32.497 32.500 0.317 0.000 0.855 163 K HN 0.027 nan 8.250 nan 0.000 0.531 164 F N 1.738 121.577 119.950 -0.185 0.000 2.087 164 F HA -0.231 4.295 4.527 -0.000 0.000 0.299 164 F C 0.884 176.616 175.800 -0.114 0.000 1.100 164 F CA 1.662 59.511 58.000 -0.251 0.000 1.226 164 F CB 0.217 39.023 39.000 -0.324 0.000 0.983 164 F HN 0.106 nan 8.300 nan 0.000 0.479 165 N N -0.429 118.302 118.700 0.051 0.000 2.380 165 N HA 0.052 4.792 4.740 -0.001 0.000 0.255 165 N C 1.172 176.658 175.510 -0.040 0.000 1.158 165 N CA 0.762 53.800 53.050 -0.021 0.000 0.878 165 N CB 0.121 38.630 38.487 0.035 0.000 1.138 165 N HN 0.253 nan 8.380 nan 0.000 0.509 166 S N -1.057 114.627 115.700 -0.026 0.000 2.562 166 S HA 0.149 4.619 4.470 -0.001 0.000 0.221 166 S C 1.557 176.020 174.600 -0.229 0.000 0.975 166 S CA 0.591 58.752 58.200 -0.065 0.000 0.918 166 S CB 0.172 63.431 63.200 0.100 0.000 0.772 166 S HN 0.390 nan 8.310 nan 0.000 0.531 167 G N -0.289 108.399 108.800 -0.187 0.000 2.195 167 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.246 167 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.246 167 G C -0.118 174.635 174.900 -0.244 0.000 0.984 167 G CA 0.074 45.034 45.100 -0.232 0.000 0.633 167 G HN 0.514 nan 8.290 nan 0.000 0.525 168 Y N 1.561 121.844 120.300 -0.028 0.000 2.397 168 Y HA 0.373 4.923 4.550 -0.001 0.000 0.335 168 Y C 1.562 177.414 175.900 -0.080 0.000 1.213 168 Y CA 0.099 58.193 58.100 -0.010 0.000 1.391 168 Y CB 0.632 39.123 38.460 0.051 0.000 1.293 168 Y HN 0.026 nan 8.280 nan 0.000 0.557 169 D N 0.878 121.312 120.400 0.057 0.000 2.213 169 D HA -0.072 4.567 4.640 -0.001 0.000 0.205 169 D C -0.601 175.337 176.300 -0.603 0.000 0.961 169 D CA 1.429 55.246 54.000 -0.304 0.000 0.853 169 D CB 0.141 40.734 40.800 -0.346 0.000 0.967 169 D HN 0.402 nan 8.370 nan 0.000 0.496 170 Y N -1.352 119.036 120.300 0.146 0.000 2.512 170 Y HA 0.358 4.908 4.550 -0.001 0.000 0.348 170 Y C -0.967 175.022 175.900 0.148 0.000 0.990 170 Y CA -1.258 56.911 58.100 0.116 0.000 1.033 170 Y CB 1.482 39.950 38.460 0.012 0.000 1.259 170 Y HN -0.254 nan 8.280 nan 0.000 0.461 171 Y N 4.044 124.478 120.300 0.223 0.000 2.326 171 Y HA 0.643 5.192 4.550 -0.001 0.000 0.331 171 Y C -1.524 174.436 175.900 0.100 0.000 0.962 171 Y CA -1.312 56.883 58.100 0.157 0.000 1.167 171 Y CB 0.693 39.322 38.460 0.283 0.000 1.148 171 Y HN 0.412 nan 8.280 nan 0.000 0.463 172 I N 7.667 128.211 120.570 -0.045 0.000 2.378 172 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 172 I C -0.784 175.196 176.117 -0.228 0.000 0.992 172 I CA -1.060 60.182 61.300 -0.097 0.000 1.154 172 I CB 1.232 39.157 38.000 -0.124 0.000 1.315 172 I HN 0.306 nan 8.210 nan 0.000 0.448 173 V N 9.399 129.087 119.914 -0.375 0.000 2.334 173 V HA 0.334 4.454 4.120 -0.001 0.000 0.281 173 V C -1.550 174.263 176.094 -0.468 0.000 1.016 173 V CA -0.858 61.105 62.300 -0.561 0.000 0.832 173 V CB 1.809 32.843 31.823 -1.315 0.000 0.999 173 V HN 0.599 nan 8.190 nan 0.000 0.439 174 P HA 0.095 nan 4.420 nan 0.000 0.252 174 P C 0.314 177.523 177.300 -0.152 0.000 1.211 174 P CA 0.428 63.414 63.100 -0.190 0.000 0.824 174 P CB 0.471 32.086 31.700 -0.141 0.000 1.077 175 D N -0.666 119.637 120.400 -0.163 0.000 2.755 175 D HA 0.068 4.708 4.640 -0.001 0.000 0.257 175 D C -0.419 175.834 176.300 -0.077 0.000 1.291 175 D CA -0.337 53.597 54.000 -0.111 0.000 0.836 175 D CB -0.912 39.816 40.800 -0.120 0.000 1.059 175 D HN -0.159 nan 8.370 nan 0.000 0.486 176 T N 0.757 115.280 114.554 -0.052 0.000 2.851 176 T HA 0.221 4.570 4.350 -0.001 0.000 0.298 176 T C 1.223 175.925 174.700 0.004 0.000 0.977 176 T CA -0.427 61.682 62.100 0.015 0.000 1.126 176 T CB 1.888 70.829 68.868 0.122 0.000 0.916 176 T HN 0.058 nan 8.240 nan 0.000 0.529 177 R N 1.127 121.627 120.500 0.000 0.000 2.369 177 R HA 0.155 4.494 4.340 -0.001 0.000 0.210 177 R C 0.320 176.626 176.300 0.010 0.000 0.881 177 R CA 0.214 56.317 56.100 0.006 0.000 1.031 177 R CB 0.587 30.889 30.300 0.003 0.000 1.184 177 R HN 0.641 nan 8.270 nan 0.000 0.581 178 Q N 0.598 120.382 119.800 -0.026 0.000 2.309 178 Q HA 0.156 4.495 4.340 -0.001 0.000 0.264 178 Q C -0.295 175.645 176.000 -0.101 0.000 1.008 178 Q CA -0.342 55.426 55.803 -0.058 0.000 0.853 178 Q CB 2.234 30.879 28.738 -0.155 0.000 1.314 178 Q HN -0.155 nan 8.270 nan 0.000 0.448 179 D N 0.859 121.255 120.400 -0.007 0.000 2.144 179 D HA -0.189 4.450 4.640 -0.001 0.000 0.200 179 D C 1.787 178.087 176.300 -0.000 0.000 0.978 179 D CA 1.470 55.479 54.000 0.015 0.000 0.833 179 D CB 0.263 41.100 40.800 0.062 0.000 0.961 179 D HN 0.685 nan 8.370 nan 0.000 0.470 180 H N -0.036 119.063 119.070 0.048 0.000 2.457 180 H HA 0.016 4.571 4.556 -0.001 0.000 0.294 180 H C 1.434 176.784 175.328 0.037 0.000 1.064 180 H CA 1.133 57.206 56.048 0.042 0.000 1.330 180 H CB -0.307 29.488 29.762 0.056 0.000 1.395 180 H HN 0.300 nan 8.280 nan 0.000 0.541 181 E N 0.066 120.007 120.200 -0.432 0.000 2.152 181 E HA -0.055 4.295 4.350 -0.001 0.000 0.192 181 E C 2.166 178.663 176.600 -0.171 0.000 0.983 181 E CA 0.516 56.780 56.400 -0.226 0.000 0.818 181 E CB 0.143 29.727 29.700 -0.193 0.000 0.758 181 E HN 0.311 nan 8.360 nan 0.000 0.467 182 M N 0.876 120.388 119.600 -0.146 0.000 2.254 182 M HA -0.096 4.383 4.480 -0.001 0.000 0.265 182 M C 1.358 177.550 176.300 -0.180 0.000 1.066 182 M CA 1.154 56.348 55.300 -0.178 0.000 1.123 182 M CB -0.489 32.063 32.600 -0.079 0.000 1.388 182 M HN -0.009 nan 8.290 nan 0.000 0.425 183 D N 0.668 121.014 120.400 -0.089 0.000 2.097 183 D HA -0.082 4.558 4.640 -0.001 0.000 0.195 183 D C 1.971 178.219 176.300 -0.087 0.000 0.989 183 D CA 1.688 55.654 54.000 -0.057 0.000 0.827 183 D CB -0.090 40.716 40.800 0.010 0.000 0.966 183 D HN 0.300 nan 8.370 nan 0.000 0.456 184 A N 0.997 123.768 122.820 -0.082 0.000 1.902 184 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 184 A C 2.322 179.790 177.584 -0.194 0.000 1.181 184 A CA 2.273 54.267 52.037 -0.071 0.000 0.623 184 A CB -0.731 18.274 19.000 0.009 0.000 0.818 184 A HN 0.237 nan 8.150 nan 0.000 0.443 185 A N -0.123 122.419 122.820 -0.462 0.000 1.908 185 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 185 A C 2.255 179.560 177.584 -0.464 0.000 1.181 185 A CA 1.618 53.135 52.037 -0.868 0.000 0.627 185 A CB -0.485 17.387 19.000 -1.881 0.000 0.818 185 A HN 0.561 nan 8.150 nan 0.000 0.445 186 R N -0.670 119.647 120.500 -0.305 0.000 2.096 186 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 186 R C 2.407 178.651 176.300 -0.094 0.000 1.127 186 R CA 1.129 57.132 56.100 -0.161 0.000 0.968 186 R CB -0.455 29.781 30.300 -0.106 0.000 0.861 186 R HN 0.509 nan 8.270 nan 0.000 0.440 187 A N 0.784 123.555 122.820 -0.081 0.000 2.070 187 A HA -0.083 4.237 4.320 -0.001 0.000 0.220 187 A C 1.825 179.398 177.584 -0.019 0.000 1.159 187 A CA 1.103 53.119 52.037 -0.036 0.000 0.656 187 A CB -0.100 18.887 19.000 -0.022 0.000 0.800 187 A HN 0.127 nan 8.150 nan 0.000 0.453 188 M N -1.299 118.286 119.600 -0.026 0.000 2.494 188 M HA 0.191 4.670 4.480 -0.001 0.000 0.232 188 M C 1.282 177.601 176.300 0.030 0.000 1.137 188 M CA 0.844 56.156 55.300 0.020 0.000 1.012 188 M CB -0.586 32.050 32.600 0.059 0.000 1.567 188 M HN 0.709 nan 8.290 nan 0.000 0.486 189 G N 1.253 110.054 108.800 0.002 0.000 2.137 189 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.237 189 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.237 189 G C 0.288 175.200 174.900 0.019 0.000 1.002 189 G CA 0.227 45.344 45.100 0.028 0.000 0.702 189 G HN 0.743 nan 8.290 nan 0.000 0.515 190 A N -0.337 122.456 122.820 -0.046 0.000 2.332 190 A HA 0.745 5.064 4.320 -0.001 0.000 0.258 190 A C 0.732 178.316 177.584 -0.001 0.000 1.087 190 A CA 0.867 52.895 52.037 -0.015 0.000 0.802 190 A CB 0.527 19.438 19.000 -0.148 0.000 1.042 190 A HN 0.753 nan 8.150 nan 0.000 0.489 191 T N 1.375 115.959 114.554 0.051 0.000 2.771 191 T HA 0.448 4.798 4.350 -0.001 0.000 0.291 191 T C -0.222 174.493 174.700 0.025 0.000 0.954 191 T CA -0.189 61.933 62.100 0.037 0.000 1.045 191 T CB 0.817 69.718 68.868 0.056 0.000 0.917 191 T HN 0.390 nan 8.240 nan 0.000 0.484 192 V N 5.522 125.427 119.914 -0.016 0.000 2.407 192 V HA 0.440 4.560 4.120 -0.001 0.000 0.278 192 V C 0.036 176.070 176.094 -0.100 0.000 1.037 192 V CA -0.636 61.619 62.300 -0.074 0.000 0.900 192 V CB 0.966 32.706 31.823 -0.137 0.000 0.983 192 V HN 0.776 nan 8.190 nan 0.000 0.459 193 I N 5.111 125.603 120.570 -0.130 0.000 2.382 193 I HA 0.408 4.578 4.170 -0.001 0.000 0.286 193 I C -0.256 175.778 176.117 -0.139 0.000 1.002 193 I CA -0.494 60.757 61.300 -0.082 0.000 1.135 193 I CB 1.021 38.999 38.000 -0.037 0.000 1.288 193 I HN 0.590 nan 8.210 nan 0.000 0.448 194 H N 5.697 124.772 119.070 0.008 0.000 2.527 194 H HA 0.380 4.935 4.556 -0.001 0.000 0.321 194 H C -0.624 174.702 175.328 -0.004 0.000 1.087 194 H CA -0.615 55.435 56.048 0.004 0.000 1.337 194 H CB 2.392 32.156 29.762 0.002 0.000 1.440 194 H HN 0.207 nan 8.280 nan 0.000 0.490 195 V N 4.979 124.960 119.914 0.110 0.000 2.313 195 V HA 0.169 4.289 4.120 -0.001 0.000 0.278 195 V C 0.315 176.437 176.094 0.047 0.000 1.017 195 V CA -0.679 61.654 62.300 0.054 0.000 0.823 195 V CB 1.070 32.907 31.823 0.025 0.000 1.010 195 V HN 0.561 nan 8.190 nan 0.000 0.443 196 V N 2.841 122.773 119.914 0.031 0.000 2.864 196 V HA 0.723 4.843 4.120 -0.001 0.000 0.314 196 V C -0.396 175.695 176.094 -0.006 0.000 1.073 196 V CA -1.060 61.247 62.300 0.012 0.000 0.956 196 V CB 2.151 33.974 31.823 0.001 0.000 1.023 196 V HN 0.744 nan 8.190 nan 0.000 0.435 197 R N 2.495 122.988 120.500 -0.011 0.000 2.532 197 R HA 0.617 4.956 4.340 -0.001 0.000 0.295 197 R C -2.569 173.720 176.300 -0.019 0.000 0.968 197 R CA -1.711 54.378 56.100 -0.018 0.000 0.916 197 R CB 1.839 32.128 30.300 -0.019 0.000 1.124 197 R HN 0.654 nan 8.270 nan 0.000 0.463 198 P HA 0.055 nan 4.420 nan 0.000 0.268 198 P C 0.164 177.453 177.300 -0.019 0.000 1.204 198 P CA 0.110 63.198 63.100 -0.020 0.000 0.768 198 P CB 0.581 32.268 31.700 -0.021 0.000 0.842 211 G N -0.709 108.102 108.800 0.019 0.000 2.434 211 G HA2 0.600 4.559 3.960 -0.001 0.000 0.330 211 G HA3 0.600 4.559 3.960 -0.001 0.000 0.330 211 G C -0.540 174.385 174.900 0.042 0.000 1.155 211 G CA -0.691 44.428 45.100 0.033 0.000 0.917 211 G HN 0.727 nan 8.290 nan 0.000 0.493 212 L N 1.368 122.639 121.223 0.080 0.000 2.399 212 L HA 0.338 4.677 4.340 -0.001 0.000 0.266 212 L C -1.663 175.252 176.870 0.076 0.000 1.114 212 L CA -1.688 53.208 54.840 0.093 0.000 0.804 212 L CB 1.574 43.713 42.059 0.133 0.000 1.146 212 L HN 0.309 nan 8.230 nan 0.000 0.451 213 P HA 0.139 nan 4.420 nan 0.000 0.269 213 P C -0.749 176.523 177.300 -0.048 0.000 1.209 213 P CA 0.096 63.190 63.100 -0.011 0.000 0.776 213 P CB 0.439 32.145 31.700 0.010 0.000 0.876 214 I N 3.168 123.611 120.570 -0.211 0.000 2.291 214 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 214 I C 1.195 177.273 176.117 -0.065 0.000 1.050 214 I CA -0.466 60.646 61.300 -0.314 0.000 1.245 214 I CB 0.370 38.101 38.000 -0.448 0.000 1.405 214 I HN 0.127 nan 8.210 nan 0.000 0.478 215 R N 3.252 123.777 120.500 0.041 0.000 2.553 215 R HA 0.321 4.661 4.340 -0.001 0.000 0.263 215 R C -0.657 175.662 176.300 0.032 0.000 1.066 215 R CA -1.006 55.114 56.100 0.032 0.000 1.135 215 R CB 0.876 31.203 30.300 0.044 0.000 1.148 215 R HN 0.437 nan 8.270 nan 0.000 0.558 216 D N -0.770 119.641 120.400 0.020 0.000 2.425 216 D HA 0.229 4.869 4.640 -0.001 0.000 0.247 216 D C 1.021 177.336 176.300 0.026 0.000 1.147 216 D CA 1.985 55.996 54.000 0.018 0.000 0.879 216 D CB 0.637 41.444 40.800 0.012 0.000 1.179 216 D HN 0.674 nan 8.370 nan 0.000 0.456 217 G N 2.829 111.647 108.800 0.029 0.000 2.279 217 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.223 217 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.223 217 G C 0.034 174.961 174.900 0.046 0.000 1.015 217 G CA -0.196 44.922 45.100 0.031 0.000 0.621 217 G HN 0.565 nan 8.290 nan 0.000 0.506 218 D N 1.042 121.485 120.400 0.072 0.000 2.382 218 D HA 0.500 5.140 4.640 -0.001 0.000 0.240 218 D C 0.964 177.332 176.300 0.113 0.000 1.146 218 D CA 0.126 54.196 54.000 0.117 0.000 0.897 218 D CB 0.799 41.755 40.800 0.260 0.000 1.197 218 D HN 0.359 nan 8.370 nan 0.000 0.432 219 L N 0.944 122.232 121.223 0.110 0.000 2.325 219 L HA 0.472 4.812 4.340 -0.001 0.000 0.279 219 L C -0.311 176.634 176.870 0.124 0.000 1.054 219 L CA -0.905 53.985 54.840 0.083 0.000 0.804 219 L CB 1.479 43.566 42.059 0.046 0.000 1.200 219 L HN -0.005 nan 8.230 nan 0.000 0.436 220 V N 4.238 124.200 119.914 0.081 0.000 2.588 220 V HA 0.457 4.577 4.120 -0.001 0.000 0.304 220 V C -0.213 175.908 176.094 0.044 0.000 1.042 220 V CA -0.374 61.975 62.300 0.081 0.000 0.877 220 V CB 2.291 34.137 31.823 0.038 0.000 0.996 220 V HN 0.500 nan 8.190 nan 0.000 0.425 221 I N 3.444 124.039 120.570 0.042 0.000 2.382 221 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 221 I C 0.070 176.191 176.117 0.006 0.000 1.002 221 I CA -0.165 61.144 61.300 0.014 0.000 1.135 221 I CB 2.049 40.052 38.000 0.005 0.000 1.288 221 I HN 0.520 nan 8.210 nan 0.000 0.448 222 T N 4.429 118.979 114.554 -0.006 0.000 2.728 222 T HA 0.125 4.475 4.350 -0.001 0.000 0.296 222 T C 0.363 175.047 174.700 -0.027 0.000 0.940 222 T CA -0.343 61.748 62.100 -0.014 0.000 1.013 222 T CB 0.179 69.037 68.868 -0.016 0.000 0.912 222 T HN 0.358 nan 8.240 nan 0.000 0.484 223 N N 3.368 122.050 118.700 -0.030 0.000 2.968 223 N HA 0.051 4.790 4.740 -0.001 0.000 0.271 223 N C 0.415 175.895 175.510 -0.050 0.000 1.174 223 N CA -0.754 52.266 53.050 -0.049 0.000 1.096 223 N CB 0.222 38.681 38.487 -0.047 0.000 1.403 223 N HN 0.596 nan 8.380 nan 0.000 0.522 224 D N -0.338 120.033 120.400 -0.049 0.000 2.369 224 D HA 0.166 4.805 4.640 -0.001 0.000 0.211 224 D C 0.954 177.223 176.300 -0.051 0.000 1.077 224 D CA -0.195 53.779 54.000 -0.044 0.000 0.842 224 D CB 0.183 40.962 40.800 -0.034 0.000 0.947 224 D HN 0.347 nan 8.370 nan 0.000 0.509 225 G N -0.018 108.742 108.800 -0.067 0.000 3.286 225 G HA2 0.469 4.428 3.960 -0.001 0.000 0.166 225 G HA3 0.469 4.428 3.960 -0.001 0.000 0.166 225 G C -0.261 174.580 174.900 -0.098 0.000 1.155 225 G CA -0.024 45.032 45.100 -0.073 0.000 0.871 225 G HN 0.263 nan 8.290 nan 0.000 0.637 226 S N -0.908 114.723 115.700 -0.115 0.000 2.713 226 S HA 0.423 4.893 4.470 -0.001 0.000 0.277 226 S C 1.445 175.893 174.600 -0.254 0.000 1.168 226 S CA -0.656 57.455 58.200 -0.149 0.000 0.994 226 S CB 1.135 64.264 63.200 -0.119 0.000 1.054 226 S HN 0.347 nan 8.310 nan 0.000 0.555 227 L N 0.604 121.628 121.223 -0.332 0.000 1.994 227 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 227 L C 2.842 179.192 176.870 -0.866 0.000 1.071 227 L CA 1.771 56.203 54.840 -0.680 0.000 0.745 227 L CB -0.755 40.935 42.059 -0.615 0.000 0.892 227 L HN 0.808 nan 8.230 nan 0.000 0.431 228 E N -0.279 119.673 120.200 -0.414 0.000 2.209 228 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 228 E C 1.981 178.498 176.600 -0.140 0.000 0.993 228 E CA 1.193 57.496 56.400 -0.161 0.000 0.819 228 E CB -0.003 29.685 29.700 -0.021 0.000 0.745 228 E HN 0.549 nan 8.360 nan 0.000 0.477 229 E N 0.287 120.382 120.200 -0.175 0.000 2.112 229 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 229 E C 2.020 178.533 176.600 -0.144 0.000 0.979 229 E CA 0.288 56.617 56.400 -0.117 0.000 0.814 229 E CB 0.017 29.660 29.700 -0.095 0.000 0.762 229 E HN 0.095 nan 8.360 nan 0.000 0.460 230 L N 0.732 121.806 121.223 -0.248 0.000 1.994 230 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 230 L C 1.938 178.709 176.870 -0.165 0.000 1.071 230 L CA 1.744 56.447 54.840 -0.228 0.000 0.745 230 L CB -0.643 41.206 42.059 -0.349 0.000 0.892 230 L HN 0.014 nan 8.230 nan 0.000 0.431 231 F N -0.292 119.450 119.950 -0.347 0.000 2.120 231 F HA -0.225 4.301 4.527 -0.001 0.000 0.300 231 F C 3.014 178.548 175.800 -0.443 0.000 1.095 231 F CA 1.426 59.023 58.000 -0.670 0.000 1.249 231 F CB -1.713 36.960 39.000 -0.544 0.000 0.995 231 F HN 0.191 nan 8.300 nan 0.000 0.480 232 S N -0.612 115.080 115.700 -0.013 0.000 2.402 232 S HA -0.141 4.329 4.470 -0.001 0.000 0.229 232 S C 2.007 176.605 174.600 -0.003 0.000 1.021 232 S CA 1.014 59.220 58.200 0.011 0.000 0.974 232 S CB -0.109 63.098 63.200 0.011 0.000 0.800 232 S HN 0.360 nan 8.310 nan 0.000 0.484 233 K N 0.543 120.924 120.400 -0.033 0.000 2.103 233 K HA 0.048 4.367 4.320 -0.001 0.000 0.204 233 K C 1.915 178.506 176.600 -0.017 0.000 1.052 233 K CA 1.208 57.481 56.287 -0.022 0.000 0.945 233 K CB -0.257 32.223 32.500 -0.032 0.000 0.722 233 K HN 0.395 nan 8.250 nan 0.000 0.443 234 I N 1.790 122.331 120.570 -0.047 0.000 2.179 234 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 234 I C 2.114 178.263 176.117 0.053 0.000 1.088 234 I CA 1.416 62.701 61.300 -0.026 0.000 1.357 234 I CB -0.282 37.668 38.000 -0.084 0.000 1.051 234 I HN 0.105 nan 8.210 nan 0.000 0.409 235 K N 0.801 121.271 120.400 0.117 0.000 2.063 235 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 235 K C 1.768 178.448 176.600 0.132 0.000 1.048 235 K CA 1.590 58.010 56.287 0.220 0.000 0.928 235 K CB -0.436 32.207 32.500 0.239 0.000 0.713 235 K HN 0.343 nan 8.250 nan 0.000 0.442 236 N N 0.263 119.011 118.700 0.080 0.000 2.331 236 N HA -0.070 4.670 4.740 -0.001 0.000 0.180 236 N C 1.609 177.146 175.510 0.046 0.000 1.019 236 N CA 1.129 54.216 53.050 0.062 0.000 0.881 236 N CB -0.314 38.199 38.487 0.044 0.000 0.972 236 N HN 0.170 nan 8.380 nan 0.000 0.435 237 T N 1.549 116.120 114.554 0.029 0.000 2.851 237 T HA 0.128 4.477 4.350 -0.001 0.000 0.262 237 T C 2.060 176.764 174.700 0.006 0.000 1.043 237 T CA 0.362 62.470 62.100 0.014 0.000 1.140 237 T CB -0.045 68.820 68.868 -0.004 0.000 0.872 237 T HN 0.117 nan 8.240 nan 0.000 0.446 238 L N 0.668 121.879 121.223 -0.021 0.000 2.141 238 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 238 L C 2.645 179.551 176.870 0.061 0.000 1.094 238 L CA 1.143 55.948 54.840 -0.059 0.000 0.763 238 L CB -0.473 41.426 42.059 -0.266 0.000 0.908 238 L HN 0.234 nan 8.230 nan 0.000 0.437 239 K N 0.415 120.865 120.400 0.083 0.000 2.044 239 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 239 K C 1.597 178.248 176.600 0.084 0.000 1.049 239 K CA 1.843 58.190 56.287 0.101 0.000 0.927 239 K CB -0.026 32.529 32.500 0.091 0.000 0.713 239 K HN 0.326 nan 8.250 nan 0.000 0.443 240 V N -0.293 119.660 119.914 0.066 0.000 3.499 240 V HA 0.246 4.365 4.120 -0.001 0.000 0.308 240 V C 0.451 176.580 176.094 0.059 0.000 1.319 240 V CA -0.262 62.072 62.300 0.057 0.000 1.194 240 V CB -0.716 31.134 31.823 0.044 0.000 1.072 240 V HN 0.052 nan 8.190 nan 0.000 0.426 241 L N 0.000 121.269 121.223 0.076 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 241 L CA 0.000 54.890 54.840 0.084 0.000 0.813 241 L CB 0.000 42.129 42.059 0.117 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502