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 1w0j_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLIIG VSSDRGLCGA IHSSVAKQMK XXXXXXXXXX DATA SEQUENCE XXXXIIGVGD KIRSILXXXX XXXXXXTFKE VGRRPPTFGD ASVIALELXX DATA SEQUENCE XXXXXXXXSI IFNRFRSVIS YKTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE LRNYQEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 T N 0.753 115.307 114.554 -0.000 0.000 2.855 2 T HA 0.483 4.833 4.350 -0.000 0.000 0.281 2 T C 1.405 176.110 174.700 0.009 0.000 1.007 2 T CA -0.518 61.579 62.100 -0.006 0.000 1.009 2 T CB 1.445 70.317 68.868 0.007 0.000 0.983 2 T HN 0.209 nan 8.240 nan 0.000 0.455 3 L N 1.277 122.486 121.223 -0.024 0.000 2.187 3 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 3 L C 2.544 179.505 176.870 0.152 0.000 1.100 3 L CA 1.179 56.029 54.840 0.017 0.000 0.765 3 L CB -0.370 41.637 42.059 -0.087 0.000 0.904 3 L HN 0.534 nan 8.230 nan 0.000 0.437 4 K N 0.607 121.056 120.400 0.082 0.000 1.985 4 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 4 K C 1.581 178.226 176.600 0.074 0.000 1.047 4 K CA 1.734 58.066 56.287 0.075 0.000 0.932 4 K CB -0.334 32.191 32.500 0.042 0.000 0.716 4 K HN 0.194 nan 8.250 nan 0.000 0.439 5 D N 0.607 121.043 120.400 0.060 0.000 2.182 5 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 5 D C 2.088 178.434 176.300 0.077 0.000 0.999 5 D CA 1.996 56.028 54.000 0.054 0.000 0.850 5 D CB -0.709 40.116 40.800 0.041 0.000 0.994 5 D HN 0.262 nan 8.370 nan 0.000 0.450 6 I N 1.026 121.664 120.570 0.113 0.000 2.147 6 I HA -0.363 3.807 4.170 -0.000 0.000 0.245 6 I C 2.381 178.570 176.117 0.120 0.000 1.059 6 I CA 1.830 63.224 61.300 0.157 0.000 1.320 6 I CB -0.670 37.507 38.000 0.294 0.000 1.021 6 I HN 0.049 nan 8.210 nan 0.000 0.415 7 T N -0.289 114.344 114.554 0.131 0.000 2.788 7 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 7 T C 1.950 176.650 174.700 0.001 0.000 1.044 7 T CA 1.373 63.486 62.100 0.022 0.000 1.139 7 T CB -0.253 68.645 68.868 0.050 0.000 0.867 7 T HN 0.340 nan 8.240 nan 0.000 0.454 8 R N 0.922 121.436 120.500 0.024 0.000 2.061 8 R HA 0.014 4.354 4.340 -0.000 0.000 0.230 8 R C 2.696 178.999 176.300 0.006 0.000 1.140 8 R CA 1.126 57.233 56.100 0.012 0.000 0.940 8 R CB -0.062 30.249 30.300 0.018 0.000 0.839 8 R HN 0.261 nan 8.270 nan 0.000 0.429 9 R N 0.339 120.849 120.500 0.016 0.000 2.113 9 R HA -0.207 4.133 4.340 -0.000 0.000 0.244 9 R C 2.424 178.724 176.300 0.000 0.000 1.142 9 R CA 1.901 58.009 56.100 0.012 0.000 0.953 9 R CB -0.677 29.637 30.300 0.023 0.000 0.860 9 R HN 0.298 nan 8.270 nan 0.000 0.438 10 L N 0.745 121.962 121.223 -0.009 0.000 2.083 10 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 10 L C 2.461 179.309 176.870 -0.038 0.000 1.083 10 L CA 1.498 56.318 54.840 -0.033 0.000 0.752 10 L CB -0.261 41.753 42.059 -0.076 0.000 0.899 10 L HN 0.183 nan 8.230 nan 0.000 0.433 11 K N -0.344 120.036 120.400 -0.034 0.000 2.002 11 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 11 K C 2.321 178.909 176.600 -0.020 0.000 1.048 11 K CA 1.798 58.066 56.287 -0.030 0.000 0.930 11 K CB -0.173 32.312 32.500 -0.025 0.000 0.714 11 K HN 0.359 nan 8.250 nan 0.000 0.438 12 S N 1.340 117.032 115.700 -0.012 0.000 2.370 12 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 12 S C 2.032 176.627 174.600 -0.008 0.000 1.033 12 S CA 1.230 59.425 58.200 -0.008 0.000 1.011 12 S CB -0.645 62.553 63.200 -0.003 0.000 0.852 12 S HN 0.212 nan 8.310 nan 0.000 0.457 13 I N 1.505 122.069 120.570 -0.009 0.000 2.546 13 I HA -0.072 4.098 4.170 -0.000 0.000 0.255 13 I C 2.526 178.636 176.117 -0.012 0.000 1.163 13 I CA 0.961 62.256 61.300 -0.008 0.000 1.457 13 I CB -0.276 37.721 38.000 -0.006 0.000 1.092 13 I HN 0.222 nan 8.210 nan 0.000 0.434 14 K N 0.740 121.130 120.400 -0.017 0.000 2.097 14 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 14 K C 1.863 178.454 176.600 -0.015 0.000 1.050 14 K CA 1.201 57.476 56.287 -0.019 0.000 0.938 14 K CB -0.078 32.405 32.500 -0.028 0.000 0.718 14 K HN 0.230 nan 8.250 nan 0.000 0.442 15 N N 0.793 119.485 118.700 -0.013 0.000 2.207 15 N HA -0.015 4.725 4.740 -0.000 0.000 0.182 15 N C 1.763 177.269 175.510 -0.007 0.000 1.020 15 N CA 0.838 53.882 53.050 -0.010 0.000 0.858 15 N CB -0.067 38.414 38.487 -0.010 0.000 0.991 15 N HN 0.079 nan 8.380 nan 0.000 0.427 16 I N 1.317 121.883 120.570 -0.006 0.000 2.118 16 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 16 I C 2.611 178.725 176.117 -0.005 0.000 1.070 16 I CA 1.270 62.568 61.300 -0.004 0.000 1.327 16 I CB -0.243 37.755 38.000 -0.003 0.000 1.034 16 I HN 0.210 nan 8.210 nan 0.000 0.405 17 Q N 1.247 121.043 119.800 -0.006 0.000 2.112 17 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 17 Q C 2.161 178.158 176.000 -0.006 0.000 0.987 17 Q CA 1.930 57.729 55.803 -0.006 0.000 0.858 17 Q CB -0.062 28.672 28.738 -0.008 0.000 0.905 17 Q HN 0.505 nan 8.270 nan 0.000 0.420 18 K N -0.290 120.105 120.400 -0.007 0.000 2.057 18 K HA -0.066 4.253 4.320 -0.000 0.000 0.206 18 K C 2.267 178.865 176.600 -0.004 0.000 1.050 18 K CA 1.061 57.345 56.287 -0.006 0.000 0.935 18 K CB -0.058 32.438 32.500 -0.007 0.000 0.715 18 K HN 0.196 nan 8.250 nan 0.000 0.439 19 I N 1.017 121.585 120.570 -0.004 0.000 2.090 19 I HA -0.309 3.860 4.170 -0.000 0.000 0.236 19 I C 2.600 178.715 176.117 -0.002 0.000 1.064 19 I CA 1.808 63.107 61.300 -0.003 0.000 1.324 19 I CB -0.844 37.155 38.000 -0.002 0.000 1.044 19 I HN 0.293 nan 8.210 nan 0.000 0.399 20 T N -1.042 113.511 114.554 -0.002 0.000 2.822 20 T HA -0.283 4.067 4.350 -0.000 0.000 0.270 20 T C 1.842 176.540 174.700 -0.003 0.000 1.064 20 T CA 1.550 63.649 62.100 -0.003 0.000 1.131 20 T CB -0.392 68.475 68.868 -0.003 0.000 0.858 20 T HN 0.300 nan 8.240 nan 0.000 0.483 21 K N 0.357 120.755 120.400 -0.003 0.000 2.103 21 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 21 K C 2.727 179.327 176.600 -0.001 0.000 1.052 21 K CA 1.069 57.355 56.287 -0.003 0.000 0.945 21 K CB -0.287 32.211 32.500 -0.003 0.000 0.722 21 K HN 0.374 nan 8.250 nan 0.000 0.443 22 S N 0.497 116.197 115.700 -0.001 0.000 2.371 22 S HA -0.057 4.412 4.470 -0.000 0.000 0.224 22 S C 1.931 176.532 174.600 0.001 0.000 1.029 22 S CA 0.905 59.105 58.200 0.000 0.000 0.978 22 S CB -0.044 63.156 63.200 -0.000 0.000 0.833 22 S HN 0.246 nan 8.310 nan 0.000 0.466 23 M N 1.086 120.687 119.600 0.000 0.000 2.159 23 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 23 M C 2.362 178.661 176.300 -0.000 0.000 1.063 23 M CA 1.437 56.738 55.300 0.001 0.000 1.110 23 M CB -0.401 32.199 32.600 -0.000 0.000 1.374 23 M HN 0.270 nan 8.290 nan 0.000 0.411 24 K N 0.725 121.124 120.400 -0.002 0.000 2.044 24 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 24 K C 1.789 178.391 176.600 0.002 0.000 1.049 24 K CA 1.699 57.983 56.287 -0.005 0.000 0.927 24 K CB -0.069 32.427 32.500 -0.006 0.000 0.713 24 K HN 0.349 nan 8.250 nan 0.000 0.443 25 M N 0.031 119.635 119.600 0.006 0.000 2.288 25 M HA -0.105 4.375 4.480 -0.000 0.000 0.266 25 M C 2.097 178.407 176.300 0.017 0.000 1.072 25 M CA 0.579 55.887 55.300 0.014 0.000 1.132 25 M CB 0.171 32.778 32.600 0.011 0.000 1.386 25 M HN -0.050 nan 8.290 nan 0.000 0.432 26 V N 0.634 120.555 119.914 0.011 0.000 2.287 26 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 26 V C 2.615 178.719 176.094 0.017 0.000 1.053 26 V CA 2.229 64.535 62.300 0.011 0.000 1.027 26 V CB -1.074 30.752 31.823 0.006 0.000 0.646 26 V HN 0.521 nan 8.190 nan 0.000 0.447 27 A N -0.318 122.512 122.820 0.017 0.000 1.930 27 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 27 A C 2.398 180.020 177.584 0.064 0.000 1.175 27 A CA 1.894 53.947 52.037 0.026 0.000 0.627 27 A CB -0.704 18.299 19.000 0.005 0.000 0.815 27 A HN 0.581 nan 8.150 nan 0.000 0.443 28 A N -0.123 122.733 122.820 0.060 0.000 1.933 28 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 28 A C 2.454 180.120 177.584 0.137 0.000 1.175 28 A CA 2.011 54.116 52.037 0.113 0.000 0.628 28 A CB -0.856 18.186 19.000 0.069 0.000 0.814 28 A HN 0.995 nan 8.150 nan 0.000 0.444 29 A N -0.369 122.491 122.820 0.067 0.000 1.929 29 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 29 A C 2.113 179.704 177.584 0.013 0.000 1.176 29 A CA 1.587 53.644 52.037 0.033 0.000 0.628 29 A CB -0.325 18.684 19.000 0.015 0.000 0.816 29 A HN 0.512 nan 8.150 nan 0.000 0.444 30 K N -1.582 118.833 120.400 0.024 0.000 2.103 30 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 30 K C 1.936 178.531 176.600 -0.009 0.000 1.052 30 K CA 1.519 57.805 56.287 -0.001 0.000 0.945 30 K CB -0.331 32.171 32.500 0.003 0.000 0.722 30 K HN 0.661 nan 8.250 nan 0.000 0.443 31 Y N 1.454 121.707 120.300 -0.079 0.000 2.293 31 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 31 Y C 2.031 177.862 175.900 -0.115 0.000 1.137 31 Y CA 0.961 58.992 58.100 -0.114 0.000 1.202 31 Y CB -0.263 38.146 38.460 -0.084 0.000 0.990 31 Y HN 0.007 nan 8.280 nan 0.000 0.537 32 A N 1.365 124.023 122.820 -0.270 0.000 1.845 32 A HA -0.167 4.152 4.320 -0.000 0.000 0.215 32 A C 2.294 179.705 177.584 -0.289 0.000 1.195 32 A CA 1.711 53.555 52.037 -0.322 0.000 0.616 32 A CB -0.602 18.339 19.000 -0.098 0.000 0.832 32 A HN 0.399 nan 8.150 nan 0.000 0.443 33 R N -0.432 119.960 120.500 -0.180 0.000 2.120 33 R HA -0.059 4.280 4.340 -0.000 0.000 0.234 33 R C 2.261 178.451 176.300 -0.183 0.000 1.123 33 R CA 1.339 57.352 56.100 -0.145 0.000 0.975 33 R CB -0.973 29.272 30.300 -0.091 0.000 0.866 33 R HN 0.555 nan 8.270 nan 0.000 0.446 34 A N 0.416 123.093 122.820 -0.238 0.000 1.970 34 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 34 A C 2.008 179.386 177.584 -0.343 0.000 1.170 34 A CA 0.823 52.707 52.037 -0.255 0.000 0.645 34 A CB -0.156 18.708 19.000 -0.227 0.000 0.816 34 A HN 0.277 nan 8.150 nan 0.000 0.447 35 E N -0.348 119.558 120.200 -0.491 0.000 2.158 35 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 35 E C 2.144 178.584 176.600 -0.266 0.000 0.982 35 E CA 0.463 56.564 56.400 -0.499 0.000 0.823 35 E CB 0.043 29.308 29.700 -0.724 0.000 0.766 35 E HN 0.562 nan 8.360 nan 0.000 0.468 36 R N 0.308 120.674 120.500 -0.224 0.000 2.119 36 R HA -0.038 4.302 4.340 -0.000 0.000 0.222 36 R C 2.115 178.363 176.300 -0.086 0.000 1.088 36 R CA 1.025 57.050 56.100 -0.124 0.000 0.984 36 R CB 0.002 30.238 30.300 -0.108 0.000 0.884 36 R HN 0.105 nan 8.270 nan 0.000 0.447 37 E N 0.257 120.393 120.200 -0.106 0.000 2.347 37 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 37 E C 1.369 177.932 176.600 -0.062 0.000 1.008 37 E CA 0.264 56.623 56.400 -0.069 0.000 0.852 37 E CB 0.209 29.860 29.700 -0.082 0.000 0.783 37 E HN 0.085 nan 8.360 nan 0.000 0.505 38 L N 0.907 122.072 121.223 -0.097 0.000 2.240 38 L HA -0.069 4.270 4.340 -0.000 0.000 0.211 38 L C 1.808 178.687 176.870 0.015 0.000 1.106 38 L CA 1.385 56.181 54.840 -0.074 0.000 0.793 38 L CB -0.056 41.929 42.059 -0.124 0.000 0.927 38 L HN -0.064 nan 8.230 nan 0.000 0.446 39 K N 0.248 120.660 120.400 0.020 0.000 1.991 39 K HA -0.092 4.228 4.320 -0.000 0.000 0.212 39 K C -0.842 175.818 176.600 0.100 0.000 1.049 39 K CA 1.700 58.024 56.287 0.061 0.000 0.932 39 K CB -1.359 31.166 32.500 0.042 0.000 0.717 39 K HN 0.329 nan 8.250 nan 0.000 0.441 40 P HA 0.063 nan 4.420 nan 0.000 0.259 40 P C -0.430 177.002 177.300 0.220 0.000 1.480 40 P CA 0.608 63.800 63.100 0.153 0.000 0.842 40 P CB 0.304 32.076 31.700 0.119 0.000 1.513 41 A N -0.899 122.045 122.820 0.207 0.000 2.653 41 A HA 0.254 4.574 4.320 -0.000 0.000 0.248 41 A C 2.013 179.787 177.584 0.317 0.000 1.211 41 A CA -0.138 52.050 52.037 0.251 0.000 0.991 41 A CB 0.203 19.270 19.000 0.113 0.000 1.252 41 A HN -0.014 nan 8.150 nan 0.000 0.593 42 R N -1.151 119.518 120.500 0.281 0.000 2.103 42 R HA 0.097 4.437 4.340 -0.000 0.000 0.212 42 R C 1.889 178.345 176.300 0.260 0.000 1.107 42 R CA 1.175 57.475 56.100 0.333 0.000 1.025 42 R CB -0.196 30.256 30.300 0.254 0.000 0.929 42 R HN 0.256 nan 8.270 nan 0.000 0.456 43 V N 0.522 120.562 119.914 0.211 0.000 2.427 43 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 43 V C 1.703 177.905 176.094 0.179 0.000 1.051 43 V CA 1.577 63.970 62.300 0.155 0.000 1.048 43 V CB -0.335 31.559 31.823 0.118 0.000 0.666 43 V HN 0.362 nan 8.190 nan 0.000 0.456 44 Y N 0.981 121.346 120.300 0.110 0.000 2.256 44 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 44 Y C 2.198 178.163 175.900 0.109 0.000 1.155 44 Y CA 1.601 59.772 58.100 0.119 0.000 1.203 44 Y CB -0.335 38.228 38.460 0.171 0.000 0.980 44 Y HN 0.338 nan 8.280 nan 0.000 0.530 45 G N -1.181 107.835 108.800 0.360 0.000 2.464 45 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 45 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 45 G C 1.532 176.316 174.900 -0.192 0.000 1.138 45 G CA 0.837 45.954 45.100 0.029 0.000 0.793 45 G HN 0.332 nan 8.290 nan 0.000 0.539 46 V N 0.896 120.768 119.914 -0.070 0.000 2.469 46 V HA 0.077 4.196 4.120 -0.000 0.000 0.251 46 V C 1.855 177.932 176.094 -0.029 0.000 1.064 46 V CA 1.456 63.719 62.300 -0.061 0.000 1.066 46 V CB -0.777 31.046 31.823 0.000 0.000 0.667 46 V HN 0.426 nan 8.190 nan 0.000 0.461 68 I N 5.050 125.645 120.570 0.042 0.000 2.378 68 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 68 I C -0.157 175.996 176.117 0.060 0.000 0.992 68 I CA -0.403 60.928 61.300 0.051 0.000 1.154 68 I CB 1.762 39.788 38.000 0.043 0.000 1.315 68 I HN 0.428 nan 8.210 nan 0.000 0.448 69 I N 5.040 125.656 120.570 0.077 0.000 2.330 69 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 69 I C 0.671 176.850 176.117 0.103 0.000 1.001 69 I CA -0.327 61.026 61.300 0.089 0.000 1.193 69 I CB 1.758 39.810 38.000 0.088 0.000 1.345 69 I HN 0.643 nan 8.210 nan 0.000 0.461 70 G N 6.148 115.005 108.800 0.095 0.000 2.415 70 G HA2 0.545 4.505 3.960 -0.000 0.000 0.317 70 G HA3 0.545 4.505 3.960 -0.000 0.000 0.317 70 G C -0.625 174.340 174.900 0.107 0.000 1.152 70 G CA -0.318 44.842 45.100 0.099 0.000 0.956 70 G HN 0.360 nan 8.290 nan 0.000 0.458 71 V N 2.730 122.720 119.914 0.128 0.000 2.328 71 V HA 0.566 4.685 4.120 -0.000 0.000 0.278 71 V C 0.549 176.716 176.094 0.121 0.000 1.021 71 V CA 0.085 62.452 62.300 0.113 0.000 0.838 71 V CB 0.289 32.176 31.823 0.107 0.000 0.999 71 V HN 0.968 nan 8.190 nan 0.000 0.447 72 S N 3.879 119.647 115.700 0.114 0.000 3.881 72 S HA 0.800 5.270 4.470 -0.000 0.000 0.189 72 S C 0.297 174.978 174.600 0.134 0.000 1.135 72 S CA 0.404 58.707 58.200 0.172 0.000 1.435 72 S CB 1.531 64.918 63.200 0.311 0.000 1.506 72 S HN 1.461 nan 8.310 nan 0.000 0.814 73 S N -0.009 115.754 115.700 0.106 0.000 2.655 73 S HA 0.434 4.904 4.470 -0.000 0.000 0.273 73 S C -1.052 173.491 174.600 -0.096 0.000 1.177 73 S CA 0.042 58.263 58.200 0.035 0.000 0.918 73 S CB 0.156 63.410 63.200 0.090 0.000 1.217 73 S HN 0.335 nan 8.310 nan 0.000 0.492 74 D N 0.413 120.778 120.400 -0.058 0.000 2.240 74 D HA 0.248 4.888 4.640 -0.000 0.000 0.206 74 D C 0.808 177.051 176.300 -0.096 0.000 0.963 74 D CA 0.638 54.587 54.000 -0.084 0.000 0.863 74 D CB 0.026 40.806 40.800 -0.034 0.000 0.973 74 D HN 0.430 nan 8.370 nan 0.000 0.501 75 R N 0.230 120.720 120.500 -0.017 0.000 2.349 75 R HA 0.525 4.865 4.340 -0.000 0.000 0.299 75 R C 0.576 176.991 176.300 0.192 0.000 1.027 75 R CA -0.360 55.768 56.100 0.047 0.000 0.958 75 R CB 1.062 31.395 30.300 0.054 0.000 1.047 75 R HN 0.068 nan 8.270 nan 0.000 0.468 76 G N 1.831 110.716 108.800 0.142 0.000 2.630 76 G HA2 0.267 4.227 3.960 -0.000 0.000 0.223 76 G HA3 0.267 4.227 3.960 -0.000 0.000 0.223 76 G C -0.106 174.862 174.900 0.114 0.000 1.434 76 G CA -0.676 44.553 45.100 0.215 0.000 1.057 76 G HN 0.722 nan 8.290 nan 0.000 0.570 77 L N -1.606 119.658 121.223 0.068 0.000 3.717 77 L HA -0.211 4.129 4.340 -0.000 0.000 0.414 77 L C 0.769 177.635 176.870 -0.008 0.000 1.228 77 L CA 0.207 55.062 54.840 0.024 0.000 0.918 77 L CB -2.111 39.960 42.059 0.020 0.000 1.865 77 L HN 0.675 nan 8.230 nan 0.000 0.922 78 C N -3.071 116.202 119.300 -0.045 0.000 3.101 78 C HA 0.703 5.163 4.460 -0.000 0.000 0.253 78 C C 1.657 176.578 174.990 -0.115 0.000 1.754 78 C CA -0.310 58.643 59.018 -0.107 0.000 1.756 78 C CB -0.468 27.160 27.740 -0.187 0.000 3.227 78 C HN 1.176 nan 8.230 nan 0.000 0.483 79 G N 1.753 110.523 108.800 -0.050 0.000 2.556 79 G HA2 0.094 4.054 3.960 -0.000 0.000 0.283 79 G HA3 0.094 4.054 3.960 -0.000 0.000 0.283 79 G C 0.549 175.440 174.900 -0.015 0.000 1.177 79 G CA 0.343 45.437 45.100 -0.010 0.000 0.978 79 G HN 1.913 nan 8.290 nan 0.000 0.554 80 A N -0.157 122.694 122.820 0.051 0.000 3.163 80 A HA 0.640 4.960 4.320 -0.000 0.000 0.283 80 A C 1.692 179.339 177.584 0.105 0.000 1.412 80 A CA 0.334 52.416 52.037 0.075 0.000 1.053 80 A CB -0.386 18.668 19.000 0.090 0.000 1.082 80 A HN 0.578 nan 8.150 nan 0.000 0.639 81 I N -0.122 120.373 120.570 -0.125 0.000 2.206 81 I HA -0.092 4.077 4.170 -0.000 0.000 0.239 81 I C 2.074 178.104 176.117 -0.145 0.000 1.078 81 I CA 1.315 62.456 61.300 -0.265 0.000 1.367 81 I CB -0.931 36.730 38.000 -0.564 0.000 1.078 81 I HN 0.546 nan 8.210 nan 0.000 0.413 82 H N 0.396 119.475 119.070 0.015 0.000 2.395 82 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 82 H C 2.417 177.763 175.328 0.031 0.000 1.070 82 H CA 1.634 57.694 56.048 0.019 0.000 1.356 82 H CB -0.423 29.344 29.762 0.010 0.000 1.401 82 H HN 0.340 nan 8.280 nan 0.000 0.524 83 S N -0.376 115.402 115.700 0.130 0.000 2.461 83 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 83 S C 2.268 176.910 174.600 0.070 0.000 1.005 83 S CA 0.792 59.044 58.200 0.088 0.000 0.942 83 S CB -0.110 63.130 63.200 0.066 0.000 0.776 83 S HN 0.173 nan 8.310 nan 0.000 0.514 84 S N 0.995 116.743 115.700 0.080 0.000 2.428 84 S HA -0.013 4.457 4.470 -0.000 0.000 0.230 84 S C 1.852 176.490 174.600 0.064 0.000 1.014 84 S CA 1.101 59.347 58.200 0.076 0.000 0.957 84 S CB -0.440 62.844 63.200 0.140 0.000 0.784 84 S HN 0.693 nan 8.310 nan 0.000 0.499 85 V N -0.587 119.373 119.914 0.076 0.000 2.725 85 V HA 0.378 4.498 4.120 -0.000 0.000 0.247 85 V C 2.283 178.412 176.094 0.059 0.000 1.058 85 V CA 1.103 63.443 62.300 0.067 0.000 1.080 85 V CB -1.089 30.786 31.823 0.086 0.000 0.713 85 V HN 0.354 nan 8.190 nan 0.000 0.465 86 A N 0.414 123.272 122.820 0.064 0.000 2.015 86 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 86 A C 2.230 179.835 177.584 0.036 0.000 1.163 86 A CA 2.038 54.105 52.037 0.050 0.000 0.646 86 A CB -0.482 18.550 19.000 0.054 0.000 0.806 86 A HN 0.571 nan 8.150 nan 0.000 0.448 87 K N -1.080 119.340 120.400 0.033 0.000 2.076 87 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 87 K C 2.060 178.671 176.600 0.018 0.000 1.051 87 K CA 1.119 57.419 56.287 0.022 0.000 0.949 87 K CB -0.067 32.443 32.500 0.017 0.000 0.726 87 K HN 0.325 nan 8.250 nan 0.000 0.443 88 Q N -0.279 119.533 119.800 0.019 0.000 2.515 88 Q HA 0.061 4.401 4.340 -0.000 0.000 0.212 88 Q C 1.507 177.521 176.000 0.024 0.000 0.970 88 Q CA 0.785 56.597 55.803 0.016 0.000 0.941 88 Q CB 0.109 28.852 28.738 0.009 0.000 0.998 88 Q HN 0.232 nan 8.270 nan 0.000 0.518 89 M N -1.030 118.588 119.600 0.029 0.000 2.193 89 M HA 0.027 4.506 4.480 -0.000 0.000 0.265 89 M C 0.531 176.846 176.300 0.024 0.000 1.071 89 M CA 1.210 56.529 55.300 0.032 0.000 1.140 89 M CB 0.324 32.944 32.600 0.034 0.000 1.369 89 M HN -0.166 nan 8.290 nan 0.000 0.423 106 I N 4.052 124.638 120.570 0.027 0.000 2.385 106 I HA 0.677 4.847 4.170 -0.000 0.000 0.294 106 I C 0.761 176.905 176.117 0.044 0.000 0.988 106 I CA -0.242 61.078 61.300 0.033 0.000 1.265 106 I CB 1.675 39.738 38.000 0.105 0.000 1.388 106 I HN 0.738 nan 8.210 nan 0.000 0.480 107 G N 5.709 114.514 108.800 0.009 0.000 2.866 107 G HA2 0.413 4.373 3.960 -0.000 0.000 0.318 107 G HA3 0.413 4.373 3.960 -0.000 0.000 0.318 107 G C -1.017 173.936 174.900 0.088 0.000 1.336 107 G CA -0.321 44.800 45.100 0.034 0.000 1.067 107 G HN 0.417 nan 8.290 nan 0.000 0.515 108 V N 3.443 123.468 119.914 0.185 0.000 2.372 108 V HA 0.789 4.909 4.120 -0.000 0.000 0.261 108 V C 0.467 176.643 176.094 0.138 0.000 1.055 108 V CA 1.084 63.552 62.300 0.280 0.000 0.930 108 V CB 0.195 32.157 31.823 0.232 0.000 1.031 108 V HN 1.698 nan 8.190 nan 0.000 0.479 109 G N 4.849 113.720 108.800 0.119 0.000 3.101 109 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.672 109 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.672 109 G C -0.063 174.830 174.900 -0.011 0.000 1.331 109 G CA -0.047 45.075 45.100 0.037 0.000 0.925 109 G HN 0.686 nan 8.290 nan 0.000 0.596 110 D N 0.774 121.153 120.400 -0.036 0.000 2.133 110 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 110 D C 2.190 178.433 176.300 -0.096 0.000 0.997 110 D CA 1.417 55.383 54.000 -0.057 0.000 0.840 110 D CB 0.213 40.980 40.800 -0.055 0.000 0.947 110 D HN 0.464 nan 8.370 nan 0.000 0.452 111 K N -0.175 120.120 120.400 -0.175 0.000 2.211 111 K HA -0.010 4.309 4.320 -0.000 0.000 0.203 111 K C 1.990 178.510 176.600 -0.133 0.000 1.050 111 K CA 0.255 56.398 56.287 -0.239 0.000 0.945 111 K CB -0.086 32.039 32.500 -0.625 0.000 0.732 111 K HN 0.131 nan 8.250 nan 0.000 0.451 112 I N 1.282 121.802 120.570 -0.082 0.000 2.439 112 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 112 I C 2.164 178.268 176.117 -0.022 0.000 1.139 112 I CA 1.222 62.509 61.300 -0.020 0.000 1.438 112 I CB -0.624 37.386 38.000 0.017 0.000 1.085 112 I HN 0.284 nan 8.210 nan 0.000 0.427 113 R N 0.938 121.416 120.500 -0.038 0.000 2.090 113 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 113 R C 2.167 178.446 176.300 -0.035 0.000 1.110 113 R CA 1.847 57.923 56.100 -0.041 0.000 0.973 113 R CB -0.658 29.608 30.300 -0.057 0.000 0.869 113 R HN 0.308 nan 8.270 nan 0.000 0.440 114 S N 0.375 116.051 115.700 -0.039 0.000 2.414 114 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 114 S C 1.798 176.385 174.600 -0.021 0.000 1.022 114 S CA 0.514 58.695 58.200 -0.032 0.000 0.958 114 S CB -0.062 63.114 63.200 -0.039 0.000 0.797 114 S HN 0.205 nan 8.310 nan 0.000 0.493 115 I N 0.717 121.277 120.570 -0.018 0.000 3.059 115 I HA 0.240 4.410 4.170 -0.000 0.000 0.270 115 I C 0.329 176.448 176.117 0.002 0.000 1.238 115 I CA 0.433 61.732 61.300 -0.002 0.000 1.478 115 I CB -0.272 37.735 38.000 0.012 0.000 1.097 115 I HN 0.215 nan 8.210 nan 0.000 0.455 128 F N 1.308 121.244 119.950 -0.023 0.000 2.556 128 F HA 0.700 5.227 4.527 -0.000 0.000 0.314 128 F C 0.263 176.045 175.800 -0.030 0.000 1.106 128 F CA -1.102 56.883 58.000 -0.025 0.000 0.911 128 F CB 2.014 40.998 39.000 -0.027 0.000 1.190 128 F HN 0.184 nan 8.300 nan 0.000 0.448 129 K N 0.551 121.034 120.400 0.138 0.000 2.168 129 K HA 0.444 4.764 4.320 -0.000 0.000 0.239 129 K C -0.348 176.287 176.600 0.059 0.000 0.999 129 K CA -0.429 55.896 56.287 0.063 0.000 0.900 129 K CB 1.049 33.566 32.500 0.028 0.000 1.111 129 K HN 0.679 nan 8.250 nan 0.000 0.452 130 E N -0.373 119.843 120.200 0.026 0.000 2.442 130 E HA -0.149 4.201 4.350 -0.000 0.000 0.256 130 E C -1.267 175.336 176.600 0.006 0.000 1.095 130 E CA 0.696 57.104 56.400 0.013 0.000 0.747 130 E CB -1.299 28.409 29.700 0.013 0.000 1.310 130 E HN 0.358 nan 8.360 nan 0.000 0.396 131 V N -3.840 116.078 119.914 0.006 0.000 2.881 131 V HA 0.958 5.078 4.120 -0.000 0.000 0.316 131 V C 1.644 177.734 176.094 -0.007 0.000 1.070 131 V CA 0.057 62.353 62.300 -0.007 0.000 0.976 131 V CB 1.761 33.581 31.823 -0.004 0.000 1.038 131 V HN 0.602 nan 8.190 nan 0.000 0.446 132 G N 1.860 110.649 108.800 -0.018 0.000 2.454 132 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.225 132 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.225 132 G C 1.176 176.067 174.900 -0.015 0.000 1.138 132 G CA 0.569 45.661 45.100 -0.012 0.000 0.667 132 G HN 0.729 nan 8.290 nan 0.000 0.512 133 R N 0.408 120.902 120.500 -0.011 0.000 2.070 133 R HA 0.013 4.352 4.340 -0.000 0.000 0.232 133 R C 0.959 177.248 176.300 -0.017 0.000 1.138 133 R CA 1.289 57.382 56.100 -0.011 0.000 0.936 133 R CB -0.312 29.983 30.300 -0.007 0.000 0.839 133 R HN 0.382 nan 8.270 nan 0.000 0.429 134 R N 1.329 121.816 120.500 -0.021 0.000 2.407 134 R HA 0.365 4.704 4.340 -0.000 0.000 0.303 134 R C -2.293 173.985 176.300 -0.037 0.000 0.981 134 R CA -2.603 53.482 56.100 -0.025 0.000 0.905 134 R CB 0.183 30.471 30.300 -0.020 0.000 1.099 134 R HN 0.021 nan 8.270 nan 0.000 0.459 135 P HA 0.036 nan 4.420 nan 0.000 0.264 135 P C -2.260 175.006 177.300 -0.056 0.000 1.183 135 P CA -0.669 62.396 63.100 -0.058 0.000 0.763 135 P CB -0.054 31.613 31.700 -0.055 0.000 0.807 136 P HA 0.060 nan 4.420 nan 0.000 0.276 136 P C -0.482 176.810 177.300 -0.014 0.000 1.264 136 P CA 0.135 63.184 63.100 -0.085 0.000 0.769 136 P CB 0.329 31.931 31.700 -0.162 0.000 0.840 137 T N 3.041 117.613 114.554 0.030 0.000 2.882 137 T HA 0.135 4.485 4.350 -0.000 0.000 0.287 137 T C 0.978 175.791 174.700 0.189 0.000 1.014 137 T CA -0.227 61.942 62.100 0.114 0.000 1.049 137 T CB 0.427 69.327 68.868 0.054 0.000 1.001 137 T HN 0.233 nan 8.240 nan 0.000 0.525 138 F N 1.345 121.312 119.950 0.028 0.000 2.250 138 F HA -0.003 4.524 4.527 -0.000 0.000 0.301 138 F C 2.325 178.056 175.800 -0.116 0.000 1.077 138 F CA 1.713 59.607 58.000 -0.177 0.000 1.348 138 F CB -0.499 38.204 39.000 -0.495 0.000 1.040 138 F HN 0.740 nan 8.300 nan 0.000 0.509 139 G N -0.487 108.376 108.800 0.105 0.000 2.418 139 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 139 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 139 G C 1.467 176.338 174.900 -0.048 0.000 1.158 139 G CA 1.048 46.167 45.100 0.032 0.000 0.771 139 G HN 0.284 nan 8.290 nan 0.000 0.545 140 D N 0.968 121.330 120.400 -0.063 0.000 2.117 140 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 140 D C 2.841 179.016 176.300 -0.207 0.000 0.987 140 D CA 1.177 55.102 54.000 -0.125 0.000 0.829 140 D CB -0.196 40.539 40.800 -0.108 0.000 0.961 140 D HN 0.309 nan 8.370 nan 0.000 0.460 141 A N 0.556 123.242 122.820 -0.222 0.000 2.019 141 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 141 A C 2.430 179.823 177.584 -0.318 0.000 1.164 141 A CA 1.415 53.264 52.037 -0.313 0.000 0.644 141 A CB -0.199 18.553 19.000 -0.413 0.000 0.805 141 A HN 0.112 nan 8.150 nan 0.000 0.449 142 S N -0.618 114.928 115.700 -0.257 0.000 2.406 142 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 142 S C 1.813 176.333 174.600 -0.133 0.000 1.030 142 S CA 1.045 59.145 58.200 -0.166 0.000 0.958 142 S CB -0.238 62.921 63.200 -0.069 0.000 0.811 142 S HN 0.340 nan 8.310 nan 0.000 0.489 143 V N 2.217 122.043 119.914 -0.147 0.000 2.407 143 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 143 V C 1.995 177.956 176.094 -0.222 0.000 1.055 143 V CA 1.505 63.721 62.300 -0.140 0.000 1.049 143 V CB -0.683 31.058 31.823 -0.136 0.000 0.662 143 V HN 0.435 nan 8.190 nan 0.000 0.455 144 I N 0.383 120.724 120.570 -0.382 0.000 2.233 144 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 144 I C 2.598 178.599 176.117 -0.194 0.000 1.093 144 I CA 1.430 62.386 61.300 -0.573 0.000 1.380 144 I CB -0.510 37.075 38.000 -0.692 0.000 1.067 144 I HN 0.252 nan 8.210 nan 0.000 0.413 145 A N 0.374 123.103 122.820 -0.151 0.000 2.014 145 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 145 A C 2.334 179.907 177.584 -0.018 0.000 1.163 145 A CA 0.970 52.965 52.037 -0.069 0.000 0.652 145 A CB -0.699 18.243 19.000 -0.097 0.000 0.808 145 A HN 0.425 nan 8.150 nan 0.000 0.449 146 L N -0.714 120.495 121.223 -0.023 0.000 2.083 146 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 146 L C 2.323 179.219 176.870 0.044 0.000 1.083 146 L CA 1.918 56.764 54.840 0.010 0.000 0.752 146 L CB -0.152 41.910 42.059 0.004 0.000 0.899 146 L HN 0.403 nan 8.230 nan 0.000 0.433 147 E N -0.382 119.867 120.200 0.081 0.000 2.472 147 E HA -0.078 4.272 4.350 -0.000 0.000 0.200 147 E C 0.275 176.937 176.600 0.104 0.000 1.046 147 E CA 0.279 56.757 56.400 0.129 0.000 0.871 147 E CB 0.125 29.991 29.700 0.276 0.000 0.806 147 E HN 0.242 nan 8.360 nan 0.000 0.533 160 I N 2.794 123.450 120.570 0.143 0.000 2.378 160 I HA 0.657 4.827 4.170 -0.000 0.000 0.291 160 I C -1.660 174.633 176.117 0.294 0.000 0.992 160 I CA -1.257 60.157 61.300 0.190 0.000 1.154 160 I CB 0.909 39.005 38.000 0.160 0.000 1.315 160 I HN 0.739 nan 8.210 nan 0.000 0.448 161 I N 9.232 129.954 120.570 0.253 0.000 2.362 161 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 161 I C -0.628 175.663 176.117 0.289 0.000 0.994 161 I CA -0.182 61.241 61.300 0.205 0.000 1.158 161 I CB 1.144 39.206 38.000 0.103 0.000 1.315 161 I HN 0.459 nan 8.210 nan 0.000 0.451 162 F N 3.611 123.585 119.950 0.039 0.000 2.741 162 F HA 0.594 5.121 4.527 -0.000 0.000 0.313 162 F C -1.159 174.663 175.800 0.037 0.000 1.153 162 F CA -1.128 56.884 58.000 0.020 0.000 0.931 162 F CB 1.275 40.264 39.000 -0.018 0.000 1.335 162 F HN 0.132 nan 8.300 nan 0.000 0.460 163 N N 1.943 120.681 118.700 0.064 0.000 2.422 163 N HA 0.275 5.015 4.740 -0.000 0.000 0.266 163 N C -1.224 174.321 175.510 0.058 0.000 1.007 163 N CA -0.475 52.582 53.050 0.012 0.000 0.941 163 N CB 1.849 40.362 38.487 0.044 0.000 1.115 163 N HN 0.534 nan 8.380 nan 0.000 0.492 164 R N 2.604 123.082 120.500 -0.037 0.000 2.229 164 R HA 0.183 4.523 4.340 -0.000 0.000 0.332 164 R C -0.572 175.832 176.300 0.172 0.000 0.989 164 R CA -0.664 55.483 56.100 0.079 0.000 0.842 164 R CB 0.373 30.658 30.300 -0.024 0.000 1.119 164 R HN 0.395 nan 8.270 nan 0.000 0.456 165 F N 5.125 125.121 119.950 0.076 0.000 2.557 165 F HA 0.010 4.537 4.527 -0.000 0.000 0.384 165 F C 0.859 176.712 175.800 0.088 0.000 1.057 165 F CA 0.561 58.613 58.000 0.087 0.000 1.169 165 F CB 0.468 39.511 39.000 0.072 0.000 1.070 165 F HN 0.532 nan 8.300 nan 0.000 0.554 166 R N 2.589 122.788 120.500 -0.502 0.000 2.024 166 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 166 R C 0.325 176.024 176.300 -1.001 0.000 1.259 166 R CA 0.995 56.781 56.100 -0.523 0.000 1.001 166 R CB -0.323 29.819 30.300 -0.263 0.000 0.881 166 R HN 0.689 nan 8.270 nan 0.000 0.459 167 S N -0.941 114.232 115.700 -0.878 0.000 2.732 167 S HA 0.168 4.638 4.470 -0.000 0.000 0.293 167 S C 1.261 175.676 174.600 -0.308 0.000 1.159 167 S CA -0.446 57.384 58.200 -0.615 0.000 0.847 167 S CB 1.243 64.308 63.200 -0.225 0.000 1.169 167 S HN 0.036 nan 8.310 nan 0.000 0.501 168 V N -0.634 119.285 119.914 0.008 0.000 2.453 168 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 168 V C 1.766 177.840 176.094 -0.034 0.000 1.068 168 V CA 1.960 64.240 62.300 -0.033 0.000 1.070 168 V CB -1.476 30.238 31.823 -0.180 0.000 0.664 168 V HN 0.777 nan 8.190 nan 0.000 0.461 169 I N -0.701 119.846 120.570 -0.038 0.000 3.854 169 I HA 0.212 4.382 4.170 -0.000 0.000 0.312 169 I C 1.160 177.283 176.117 0.010 0.000 1.273 169 I CA 0.592 61.884 61.300 -0.014 0.000 1.298 169 I CB 0.240 38.221 38.000 -0.032 0.000 1.071 169 I HN 0.219 nan 8.210 nan 0.000 0.428 170 S N 0.543 116.228 115.700 -0.025 0.000 2.536 170 S HA 0.700 5.170 4.470 -0.000 0.000 0.298 170 S C -1.208 173.420 174.600 0.046 0.000 1.083 170 S CA -0.440 57.731 58.200 -0.049 0.000 0.995 170 S CB 1.118 64.246 63.200 -0.120 0.000 1.058 170 S HN 0.265 nan 8.310 nan 0.000 0.488 171 Y N 0.757 120.996 120.300 -0.101 0.000 2.604 171 Y HA 0.680 5.230 4.550 -0.000 0.000 0.331 171 Y C -1.245 174.607 175.900 -0.080 0.000 1.158 171 Y CA -1.080 56.972 58.100 -0.081 0.000 1.056 171 Y CB 0.934 39.378 38.460 -0.028 0.000 1.330 171 Y HN 0.592 nan 8.280 nan 0.000 0.457 172 K N 1.723 122.102 120.400 -0.034 0.000 2.316 172 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 172 K C -0.687 175.875 176.600 -0.063 0.000 0.934 172 K CA -0.658 55.561 56.287 -0.113 0.000 0.802 172 K CB 2.253 34.686 32.500 -0.112 0.000 1.171 172 K HN 0.940 nan 8.250 nan 0.000 0.426 202 R N 0.871 121.425 120.500 0.089 0.000 2.316 202 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 202 R C 1.235 177.591 176.300 0.092 0.000 1.029 202 R CA 0.999 57.150 56.100 0.084 0.000 1.018 202 R CB 0.254 30.588 30.300 0.057 0.000 0.888 202 R HN 0.440 nan 8.270 nan 0.000 0.471 203 N N -1.017 117.747 118.700 0.107 0.000 2.388 203 N HA -0.113 4.626 4.740 -0.000 0.000 0.176 203 N C 0.966 176.562 175.510 0.144 0.000 1.062 203 N CA 0.554 53.667 53.050 0.105 0.000 0.895 203 N CB 0.057 38.591 38.487 0.078 0.000 1.018 203 N HN 0.255 nan 8.380 nan 0.000 0.456 204 Y N 2.007 122.334 120.300 0.044 0.000 2.365 204 Y HA 0.038 4.588 4.550 -0.000 0.000 0.293 204 Y C 2.592 178.551 175.900 0.099 0.000 1.119 204 Y CA 1.137 59.271 58.100 0.057 0.000 1.203 204 Y CB 0.188 38.663 38.460 0.025 0.000 1.026 204 Y HN -0.062 nan 8.280 nan 0.000 0.549 205 Q N 1.013 120.936 119.800 0.205 0.000 2.167 205 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 205 Q C 1.481 177.518 176.000 0.062 0.000 0.970 205 Q CA 2.019 57.901 55.803 0.132 0.000 0.855 205 Q CB -0.067 28.749 28.738 0.129 0.000 0.911 205 Q HN 0.679 nan 8.270 nan 0.000 0.438 206 E N -0.926 119.318 120.200 0.073 0.000 2.150 206 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 206 E C 1.650 178.286 176.600 0.061 0.000 0.985 206 E CA 0.930 57.367 56.400 0.061 0.000 0.814 206 E CB -0.138 29.608 29.700 0.076 0.000 0.752 206 E HN 0.374 nan 8.360 nan 0.000 0.466 207 Y N 1.081 121.339 120.300 -0.070 0.000 2.337 207 Y HA -0.150 4.400 4.550 -0.000 0.000 0.293 207 Y C 2.570 178.421 175.900 -0.083 0.000 1.123 207 Y CA 1.401 59.464 58.100 -0.062 0.000 1.201 207 Y CB 0.188 38.570 38.460 -0.129 0.000 1.011 207 Y HN 0.030 nan 8.280 nan 0.000 0.545 208 S N -0.623 115.052 115.700 -0.041 0.000 2.436 208 S HA -0.141 4.328 4.470 -0.000 0.000 0.228 208 S C 1.884 176.471 174.600 -0.022 0.000 1.014 208 S CA 0.949 59.115 58.200 -0.057 0.000 0.950 208 S CB -0.762 62.373 63.200 -0.109 0.000 0.784 208 S HN 0.440 nan 8.310 nan 0.000 0.504 209 L N 2.099 123.308 121.223 -0.023 0.000 2.027 209 L HA 0.254 4.594 4.340 -0.000 0.000 0.206 209 L C 2.607 179.428 176.870 -0.082 0.000 1.074 209 L CA 1.810 56.633 54.840 -0.028 0.000 0.745 209 L CB -1.042 41.011 42.059 -0.011 0.000 0.898 209 L HN 0.324 nan 8.230 nan 0.000 0.433 210 A N -0.910 121.826 122.820 -0.141 0.000 2.067 210 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 210 A C 2.148 179.513 177.584 -0.365 0.000 1.158 210 A CA 1.494 53.360 52.037 -0.284 0.000 0.661 210 A CB -0.909 17.887 19.000 -0.340 0.000 0.801 210 A HN 0.661 nan 8.150 nan 0.000 0.452 211 N N -0.238 118.362 118.700 -0.167 0.000 2.331 211 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 211 N C 1.368 176.911 175.510 0.054 0.000 1.019 211 N CA 0.905 53.966 53.050 0.018 0.000 0.881 211 N CB -0.023 38.550 38.487 0.143 0.000 0.972 211 N HN 0.355 nan 8.380 nan 0.000 0.435 212 I N 1.368 121.932 120.570 -0.010 0.000 2.339 212 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 212 I C 2.261 178.341 176.117 -0.062 0.000 1.096 212 I CA 0.464 61.767 61.300 0.005 0.000 1.408 212 I CB -0.641 37.362 38.000 0.005 0.000 1.092 212 I HN 0.032 nan 8.210 nan 0.000 0.423 213 I N 0.574 121.074 120.570 -0.117 0.000 2.118 213 I HA -0.380 3.790 4.170 -0.000 0.000 0.241 213 I C 2.705 178.693 176.117 -0.215 0.000 1.070 213 I CA 1.958 63.154 61.300 -0.172 0.000 1.327 213 I CB -1.411 36.472 38.000 -0.196 0.000 1.034 213 I HN 0.231 nan 8.210 nan 0.000 0.405 214 Y N 1.037 121.106 120.300 -0.386 0.000 2.128 214 Y HA -0.358 4.192 4.550 -0.000 0.000 0.284 214 Y C 2.871 178.615 175.900 -0.260 0.000 1.154 214 Y CA 1.997 59.854 58.100 -0.406 0.000 1.149 214 Y CB -0.864 37.205 38.460 -0.653 0.000 0.976 214 Y HN 0.181 nan 8.280 nan 0.000 0.505 215 Y N 0.945 121.080 120.300 -0.275 0.000 2.097 215 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 215 Y C 2.924 178.513 175.900 -0.519 0.000 1.152 215 Y CA 2.316 60.219 58.100 -0.328 0.000 1.136 215 Y CB -1.064 37.310 38.460 -0.144 0.000 0.975 215 Y HN 0.294 nan 8.280 nan 0.000 0.498 216 S N -0.276 114.987 115.700 -0.729 0.000 2.383 216 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 216 S C 1.975 176.192 174.600 -0.638 0.000 1.030 216 S CA 1.500 58.984 58.200 -1.194 0.000 1.002 216 S CB -0.992 61.661 63.200 -0.912 0.000 0.829 216 S HN 0.397 nan 8.310 nan 0.000 0.467 217 L N 1.488 122.426 121.223 -0.475 0.000 2.072 217 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 217 L C 2.628 179.272 176.870 -0.376 0.000 1.079 217 L CA 1.679 56.309 54.840 -0.350 0.000 0.752 217 L CB -0.654 41.207 42.059 -0.331 0.000 0.906 217 L HN 0.204 nan 8.230 nan 0.000 0.436 218 K N -0.570 119.503 120.400 -0.546 0.000 2.057 218 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 218 K C 1.940 178.331 176.600 -0.348 0.000 1.050 218 K CA 0.869 56.862 56.287 -0.490 0.000 0.935 218 K CB -0.085 32.018 32.500 -0.662 0.000 0.715 218 K HN 0.309 nan 8.250 nan 0.000 0.439 219 E N 0.560 120.528 120.200 -0.387 0.000 2.153 219 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 219 E C 2.025 178.603 176.600 -0.037 0.000 0.988 219 E CA 0.720 57.006 56.400 -0.189 0.000 0.811 219 E CB -0.139 29.456 29.700 -0.176 0.000 0.746 219 E HN 0.110 nan 8.360 nan 0.000 0.466 220 S N 0.163 115.825 115.700 -0.063 0.000 2.345 220 S HA -0.132 4.337 4.470 -0.000 0.000 0.220 220 S C 2.221 176.787 174.600 -0.056 0.000 1.031 220 S CA 2.163 60.358 58.200 -0.007 0.000 0.996 220 S CB -0.327 62.868 63.200 -0.008 0.000 0.882 220 S HN 0.509 nan 8.310 nan 0.000 0.445 221 T N -0.793 113.704 114.554 -0.095 0.000 2.867 221 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 221 T C 1.793 176.436 174.700 -0.095 0.000 1.057 221 T CA 1.881 63.928 62.100 -0.089 0.000 1.136 221 T CB -1.224 67.586 68.868 -0.097 0.000 0.874 221 T HN 0.402 nan 8.240 nan 0.000 0.466 222 T N 2.187 116.658 114.554 -0.138 0.000 2.684 222 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 222 T C 2.369 177.039 174.700 -0.049 0.000 1.036 222 T CA 1.750 63.727 62.100 -0.206 0.000 1.148 222 T CB -0.662 67.950 68.868 -0.426 0.000 0.863 222 T HN 0.497 nan 8.240 nan 0.000 0.436 223 S N 0.741 116.457 115.700 0.027 0.000 2.383 223 S HA -0.074 4.395 4.470 -0.000 0.000 0.227 223 S C 2.064 176.559 174.600 -0.175 0.000 1.026 223 S CA 0.888 59.103 58.200 0.025 0.000 0.981 223 S CB -0.215 62.969 63.200 -0.026 0.000 0.818 223 S HN 0.607 nan 8.310 nan 0.000 0.472 224 E N 1.000 121.107 120.200 -0.156 0.000 2.028 224 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 224 E C 1.768 178.301 176.600 -0.112 0.000 0.988 224 E CA 0.883 57.179 56.400 -0.174 0.000 0.799 224 E CB -0.018 29.619 29.700 -0.105 0.000 0.755 224 E HN 0.338 nan 8.360 nan 0.000 0.447 225 Q N 0.174 119.942 119.800 -0.052 0.000 2.297 225 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 225 Q C 2.207 178.193 176.000 -0.023 0.000 0.962 225 Q CA 0.737 56.533 55.803 -0.012 0.000 0.879 225 Q CB 0.244 29.002 28.738 0.033 0.000 0.947 225 Q HN 0.176 nan 8.270 nan 0.000 0.462 226 S N 1.253 116.928 115.700 -0.041 0.000 2.345 226 S HA -0.050 4.420 4.470 -0.000 0.000 0.219 226 S C 2.077 176.605 174.600 -0.119 0.000 1.031 226 S CA 0.954 59.063 58.200 -0.152 0.000 0.984 226 S CB -0.225 62.990 63.200 0.025 0.000 0.874 226 S HN 0.508 nan 8.310 nan 0.000 0.451 227 A N 2.083 124.839 122.820 -0.107 0.000 1.865 227 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 227 A C 2.079 179.613 177.584 -0.082 0.000 1.191 227 A CA 2.018 53.992 52.037 -0.106 0.000 0.623 227 A CB -0.672 18.185 19.000 -0.239 0.000 0.826 227 A HN 0.435 nan 8.150 nan 0.000 0.444 228 R N -0.908 119.540 120.500 -0.088 0.000 2.083 228 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 228 R C 2.274 178.547 176.300 -0.044 0.000 1.137 228 R CA 1.961 58.027 56.100 -0.056 0.000 0.951 228 R CB -0.393 29.882 30.300 -0.043 0.000 0.851 228 R HN 0.588 nan 8.270 nan 0.000 0.434 229 M N -0.056 119.512 119.600 -0.055 0.000 2.073 229 M HA -0.214 4.266 4.480 -0.000 0.000 0.258 229 M C 1.684 177.951 176.300 -0.055 0.000 1.070 229 M CA 2.422 57.688 55.300 -0.056 0.000 1.103 229 M CB -0.233 32.311 32.600 -0.092 0.000 1.321 229 M HN 0.273 nan 8.290 nan 0.000 0.405 230 T N 0.865 115.380 114.554 -0.065 0.000 2.652 230 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 230 T C 1.751 176.435 174.700 -0.026 0.000 1.039 230 T CA 1.758 63.831 62.100 -0.045 0.000 1.153 230 T CB -0.574 68.271 68.868 -0.038 0.000 0.863 230 T HN 0.610 nan 8.240 nan 0.000 0.428 231 A N 0.994 123.800 122.820 -0.023 0.000 1.940 231 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 231 A C 2.185 179.761 177.584 -0.013 0.000 1.176 231 A CA 1.627 53.655 52.037 -0.014 0.000 0.631 231 A CB -0.589 18.402 19.000 -0.014 0.000 0.814 231 A HN 0.323 nan 8.150 nan 0.000 0.446 232 M N -0.505 119.085 119.600 -0.016 0.000 2.349 232 M HA -0.008 4.472 4.480 -0.000 0.000 0.266 232 M C 1.510 177.803 176.300 -0.011 0.000 1.076 232 M CA 1.397 56.690 55.300 -0.011 0.000 1.126 232 M CB -0.867 31.726 32.600 -0.011 0.000 1.392 232 M HN 0.589 nan 8.290 nan 0.000 0.440 233 D N -0.169 120.222 120.400 -0.015 0.000 2.097 233 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 233 D C 1.609 177.903 176.300 -0.010 0.000 0.989 233 D CA 1.438 55.430 54.000 -0.013 0.000 0.827 233 D CB 0.071 40.860 40.800 -0.019 0.000 0.966 233 D HN 0.250 nan 8.370 nan 0.000 0.456 234 N N 0.163 118.857 118.700 -0.010 0.000 2.120 234 N HA -0.114 4.625 4.740 -0.000 0.000 0.188 234 N C 1.715 177.222 175.510 -0.005 0.000 1.024 234 N CA 1.331 54.377 53.050 -0.007 0.000 0.852 234 N CB -0.612 37.871 38.487 -0.006 0.000 1.003 234 N HN 0.301 nan 8.380 nan 0.000 0.424 235 A N 0.201 123.018 122.820 -0.005 0.000 1.930 235 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 235 A C 2.519 180.101 177.584 -0.003 0.000 1.175 235 A CA 1.659 53.695 52.037 -0.003 0.000 0.627 235 A CB -0.728 18.271 19.000 -0.002 0.000 0.815 235 A HN 0.284 nan 8.150 nan 0.000 0.443 236 S N -0.590 115.107 115.700 -0.004 0.000 2.355 236 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 236 S C 2.036 176.633 174.600 -0.004 0.000 1.031 236 S CA 1.678 59.875 58.200 -0.004 0.000 0.993 236 S CB -0.240 62.957 63.200 -0.005 0.000 0.859 236 S HN 0.618 nan 8.310 nan 0.000 0.453 237 K N 0.917 121.314 120.400 -0.004 0.000 2.097 237 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 237 K C 1.888 178.487 176.600 -0.003 0.000 1.049 237 K CA 1.321 57.606 56.287 -0.004 0.000 0.933 237 K CB -0.186 32.312 32.500 -0.004 0.000 0.717 237 K HN 0.277 nan 8.250 nan 0.000 0.442 238 N N 0.950 119.649 118.700 -0.002 0.000 2.142 238 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 238 N C 1.719 177.229 175.510 -0.001 0.000 1.023 238 N CA 1.284 54.334 53.050 -0.001 0.000 0.852 238 N CB -0.277 38.210 38.487 -0.001 0.000 0.998 238 N HN 0.166 nan 8.380 nan 0.000 0.424 239 A N 0.237 123.056 122.820 -0.002 0.000 1.902 239 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 239 A C 2.502 180.085 177.584 -0.003 0.000 1.181 239 A CA 1.788 53.824 52.037 -0.002 0.000 0.623 239 A CB -0.889 18.108 19.000 -0.003 0.000 0.818 239 A HN 0.284 nan 8.150 nan 0.000 0.443 240 S N -0.565 115.133 115.700 -0.004 0.000 2.368 240 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 240 S C 1.911 176.510 174.600 -0.002 0.000 1.030 240 S CA 1.760 59.958 58.200 -0.004 0.000 0.999 240 S CB -0.318 62.879 63.200 -0.004 0.000 0.844 240 S HN 0.684 nan 8.310 nan 0.000 0.459 241 E N 0.340 120.539 120.200 -0.000 0.000 2.072 241 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 241 E C 2.100 178.703 176.600 0.004 0.000 0.985 241 E CA 1.211 57.612 56.400 0.002 0.000 0.801 241 E CB -0.207 29.494 29.700 0.002 0.000 0.750 241 E HN 0.510 nan 8.360 nan 0.000 0.452 242 M N 0.568 120.170 119.600 0.003 0.000 2.213 242 M HA -0.145 4.334 4.480 -0.000 0.000 0.263 242 M C 2.014 178.318 176.300 0.006 0.000 1.062 242 M CA 1.320 56.623 55.300 0.006 0.000 1.105 242 M CB 0.064 32.667 32.600 0.005 0.000 1.385 242 M HN 0.102 nan 8.290 nan 0.000 0.417 243 I N 0.239 120.809 120.570 0.001 0.000 2.179 243 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 243 I C 1.729 177.847 176.117 0.000 0.000 1.088 243 I CA 1.326 62.624 61.300 -0.004 0.000 1.357 243 I CB -0.662 37.332 38.000 -0.011 0.000 1.051 243 I HN 0.269 nan 8.210 nan 0.000 0.409 244 D N 0.849 121.251 120.400 0.003 0.000 2.104 244 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 244 D C 2.051 178.361 176.300 0.018 0.000 0.994 244 D CA 1.456 55.460 54.000 0.008 0.000 0.830 244 D CB -0.245 40.559 40.800 0.006 0.000 0.959 244 D HN 0.271 nan 8.370 nan 0.000 0.452 245 K N 0.304 120.714 120.400 0.018 0.000 2.103 245 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 245 K C 2.131 178.753 176.600 0.036 0.000 1.052 245 K CA 0.599 56.901 56.287 0.024 0.000 0.945 245 K CB -0.160 32.351 32.500 0.018 0.000 0.722 245 K HN 0.077 nan 8.250 nan 0.000 0.443 246 L N 0.452 121.698 121.223 0.037 0.000 2.156 246 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 246 L C 2.071 178.997 176.870 0.093 0.000 1.095 246 L CA 1.278 56.153 54.840 0.058 0.000 0.770 246 L CB -0.340 41.745 42.059 0.043 0.000 0.914 246 L HN 0.310 nan 8.230 nan 0.000 0.439 247 T N 0.260 114.851 114.554 0.062 0.000 2.746 247 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 247 T C 1.942 176.722 174.700 0.133 0.000 1.039 247 T CA 1.137 63.284 62.100 0.077 0.000 1.142 247 T CB -0.203 68.676 68.868 0.018 0.000 0.866 247 T HN 0.186 nan 8.240 nan 0.000 0.444 248 L N 0.701 121.976 121.223 0.085 0.000 2.012 248 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 248 L C 2.951 179.869 176.870 0.080 0.000 1.073 248 L CA 1.343 56.227 54.840 0.073 0.000 0.748 248 L CB -1.244 40.841 42.059 0.043 0.000 0.891 248 L HN 0.273 nan 8.230 nan 0.000 0.431 249 T N -0.253 114.350 114.554 0.081 0.000 2.746 249 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 249 T C 1.603 176.345 174.700 0.070 0.000 1.039 249 T CA 1.464 63.601 62.100 0.061 0.000 1.142 249 T CB -0.395 68.509 68.868 0.059 0.000 0.866 249 T HN 0.216 nan 8.240 nan 0.000 0.444 250 F N 2.832 122.782 119.950 -0.000 0.000 2.065 250 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 250 F C 2.170 177.970 175.800 -0.000 0.000 1.112 250 F CA 1.387 59.387 58.000 -0.000 0.000 1.212 250 F CB -0.330 38.670 39.000 -0.000 0.000 0.975 250 F HN 0.070 nan 8.300 nan 0.000 0.476 251 N N 0.354 119.150 118.700 0.161 0.000 2.244 251 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 251 N C 1.951 177.435 175.510 -0.043 0.000 1.016 251 N CA 1.031 54.120 53.050 0.065 0.000 0.866 251 N CB -0.356 38.214 38.487 0.138 0.000 0.980 251 N HN 0.395 nan 8.380 nan 0.000 0.430 252 R N 0.186 120.668 120.500 -0.031 0.000 2.073 252 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 252 R C 1.995 178.243 176.300 -0.088 0.000 1.134 252 R CA 1.515 57.589 56.100 -0.044 0.000 0.952 252 R CB -0.594 29.694 30.300 -0.021 0.000 0.850 252 R HN 0.208 nan 8.270 nan 0.000 0.433 253 T N 0.768 115.240 114.554 -0.137 0.000 2.708 253 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 253 T C 1.797 176.357 174.700 -0.235 0.000 1.037 253 T CA 1.019 63.012 62.100 -0.178 0.000 1.146 253 T CB -0.192 68.547 68.868 -0.214 0.000 0.865 253 T HN 0.270 nan 8.240 nan 0.000 0.435 254 R N 0.995 121.276 120.500 -0.365 0.000 2.096 254 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 254 R C 2.424 178.635 176.300 -0.150 0.000 1.139 254 R CA 1.781 57.685 56.100 -0.326 0.000 0.952 254 R CB -0.232 29.833 30.300 -0.391 0.000 0.854 254 R HN 0.536 nan 8.270 nan 0.000 0.436 255 Q N -0.579 119.158 119.800 -0.104 0.000 2.046 255 Q HA -0.087 4.252 4.340 -0.000 0.000 0.200 255 Q C 2.172 178.138 176.000 -0.055 0.000 0.975 255 Q CA 1.512 57.280 55.803 -0.058 0.000 0.836 255 Q CB -0.135 28.581 28.738 -0.036 0.000 0.896 255 Q HN 0.432 nan 8.270 nan 0.000 0.428 256 A N 0.501 123.283 122.820 -0.064 0.000 1.972 256 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 256 A C 2.323 179.875 177.584 -0.054 0.000 1.169 256 A CA 1.248 53.253 52.037 -0.052 0.000 0.635 256 A CB -0.608 18.361 19.000 -0.052 0.000 0.810 256 A HN 0.207 nan 8.150 nan 0.000 0.446 257 V N 0.082 119.953 119.914 -0.072 0.000 2.358 257 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 257 V C 2.399 178.466 176.094 -0.045 0.000 1.047 257 V CA 1.952 64.215 62.300 -0.062 0.000 1.035 257 V CB -0.649 31.125 31.823 -0.081 0.000 0.658 257 V HN 0.584 nan 8.190 nan 0.000 0.452 258 I N 0.020 120.563 120.570 -0.045 0.000 2.127 258 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 258 I C 2.565 178.668 176.117 -0.024 0.000 1.075 258 I CA 2.048 63.330 61.300 -0.030 0.000 1.334 258 I CB -0.769 37.216 38.000 -0.026 0.000 1.040 258 I HN 0.303 nan 8.210 nan 0.000 0.405 259 T N 0.697 115.236 114.554 -0.025 0.000 2.708 259 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 259 T C 1.890 176.579 174.700 -0.019 0.000 1.037 259 T CA 1.358 63.447 62.100 -0.020 0.000 1.146 259 T CB -0.205 68.651 68.868 -0.020 0.000 0.865 259 T HN 0.301 nan 8.240 nan 0.000 0.435 260 K N 0.874 121.261 120.400 -0.022 0.000 2.063 260 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 260 K C 2.458 179.048 176.600 -0.017 0.000 1.048 260 K CA 1.401 57.676 56.287 -0.020 0.000 0.928 260 K CB -0.163 32.323 32.500 -0.023 0.000 0.713 260 K HN 0.468 nan 8.250 nan 0.000 0.442 261 E N 0.870 121.059 120.200 -0.018 0.000 2.077 261 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 261 E C 1.999 178.592 176.600 -0.011 0.000 0.989 261 E CA 0.824 57.215 56.400 -0.015 0.000 0.800 261 E CB 0.073 29.764 29.700 -0.016 0.000 0.746 261 E HN 0.069 nan 8.360 nan 0.000 0.452 262 L N 1.156 122.372 121.223 -0.012 0.000 2.056 262 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 262 L C 2.181 179.046 176.870 -0.008 0.000 1.078 262 L CA 1.437 56.271 54.840 -0.009 0.000 0.749 262 L CB -0.598 41.456 42.059 -0.009 0.000 0.901 262 L HN 0.268 nan 8.230 nan 0.000 0.433 263 I N -0.656 119.908 120.570 -0.009 0.000 2.286 263 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 263 I C 2.324 178.436 176.117 -0.007 0.000 1.115 263 I CA 1.080 62.376 61.300 -0.008 0.000 1.392 263 I CB -0.245 37.749 38.000 -0.009 0.000 1.065 263 I HN 0.354 nan 8.210 nan 0.000 0.418 264 E N 0.828 121.023 120.200 -0.008 0.000 2.085 264 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 264 E C 2.277 178.874 176.600 -0.006 0.000 0.994 264 E CA 1.423 57.818 56.400 -0.007 0.000 0.801 264 E CB -0.129 29.567 29.700 -0.008 0.000 0.743 264 E HN 0.515 nan 8.360 nan 0.000 0.453 265 I N 0.832 121.399 120.570 -0.006 0.000 2.202 265 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 265 I C 2.218 178.333 176.117 -0.004 0.000 1.091 265 I CA 0.564 61.861 61.300 -0.005 0.000 1.368 265 I CB -0.169 37.828 38.000 -0.005 0.000 1.058 265 I HN 0.118 nan 8.210 nan 0.000 0.410 266 I N 0.590 121.158 120.570 -0.005 0.000 2.163 266 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 266 I C 2.692 178.807 176.117 -0.004 0.000 1.085 266 I CA 1.583 62.881 61.300 -0.004 0.000 1.347 266 I CB -1.364 36.633 38.000 -0.004 0.000 1.044 266 I HN 0.166 nan 8.210 nan 0.000 0.408 267 S N 0.832 116.529 115.700 -0.004 0.000 2.382 267 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 267 S C 2.149 176.747 174.600 -0.004 0.000 1.027 267 S CA 1.255 59.453 58.200 -0.004 0.000 0.991 267 S CB -0.791 62.406 63.200 -0.005 0.000 0.823 267 S HN 0.612 nan 8.310 nan 0.000 0.469 268 G N 1.391 110.188 108.800 -0.004 0.000 2.404 268 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.215 268 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.215 268 G C 1.573 176.472 174.900 -0.003 0.000 1.174 268 G CA 0.823 45.921 45.100 -0.003 0.000 0.780 268 G HN 0.578 nan 8.290 nan 0.000 0.537 269 A N 1.105 123.923 122.820 -0.003 0.000 1.902 269 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 269 A C 2.772 180.355 177.584 -0.002 0.000 1.181 269 A CA 2.237 54.273 52.037 -0.002 0.000 0.623 269 A CB -0.688 18.311 19.000 -0.002 0.000 0.818 269 A HN 0.756 nan 8.150 nan 0.000 0.443 270 A N -0.399 122.420 122.820 -0.002 0.000 1.968 270 A HA 0.288 4.607 4.320 -0.000 0.000 0.217 270 A C 2.378 179.960 177.584 -0.002 0.000 1.169 270 A CA 1.634 53.669 52.037 -0.002 0.000 0.638 270 A CB -0.767 18.232 19.000 -0.003 0.000 0.812 270 A HN 1.012 nan 8.150 nan 0.000 0.446 271 A N -0.523 122.296 122.820 -0.002 0.000 2.119 271 A HA 0.286 4.606 4.320 -0.000 0.000 0.217 271 A C 1.240 178.823 177.584 -0.002 0.000 1.153 271 A CA 0.208 52.243 52.037 -0.002 0.000 0.692 271 A CB -0.431 18.567 19.000 -0.002 0.000 0.799 271 A HN 0.466 nan 8.150 nan 0.000 0.458 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502