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 3fa3_1_A DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD DATA SEQUENCE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 M N 1.201 120.807 119.600 0.009 0.000 2.242 3 M HA 0.571 5.052 4.480 0.001 0.000 0.344 3 M C 0.343 176.650 176.300 0.012 0.000 1.140 3 M CA 0.118 55.423 55.300 0.009 0.000 1.160 3 M CB 1.348 33.953 32.600 0.008 0.000 1.491 3 M HN 0.148 nan 8.290 nan 0.000 0.459 4 V N 1.248 121.170 119.914 0.012 0.000 3.141 4 V HA 0.922 5.043 4.120 0.001 0.000 0.312 4 V C -0.593 175.511 176.094 0.017 0.000 1.157 4 V CA -0.603 61.706 62.300 0.015 0.000 1.041 4 V CB 2.474 34.304 31.823 0.013 0.000 1.071 4 V HN 0.695 nan 8.190 nan 0.000 0.441 5 T N 0.275 114.842 114.554 0.020 0.000 3.393 5 T HA 0.591 4.941 4.350 0.001 0.000 0.359 5 T C 0.650 175.366 174.700 0.028 0.000 1.380 5 T CA 0.845 62.959 62.100 0.024 0.000 1.132 5 T CB 1.209 70.096 68.868 0.032 0.000 1.284 5 T HN 2.249 nan 8.240 nan 0.000 0.477 6 A N 3.291 126.127 122.820 0.027 0.000 2.076 6 A HA 0.225 4.546 4.320 0.001 0.000 0.220 6 A C 2.556 180.163 177.584 0.038 0.000 1.160 6 A CA 2.305 54.360 52.037 0.029 0.000 0.653 6 A CB -1.026 17.990 19.000 0.026 0.000 0.801 6 A HN 1.420 nan 8.150 nan 0.000 0.455 7 A N -0.869 121.980 122.820 0.049 0.000 1.997 7 A HA -0.186 4.134 4.320 0.001 0.000 0.221 7 A C 2.234 179.848 177.584 0.049 0.000 1.172 7 A CA 2.514 54.588 52.037 0.062 0.000 0.645 7 A CB -1.045 18.003 19.000 0.080 0.000 0.813 7 A HN 0.465 nan 8.150 nan 0.000 0.454 8 T N -1.628 112.950 114.554 0.040 0.000 3.009 8 T HA -0.005 4.345 4.350 0.001 0.000 0.258 8 T C 2.187 176.904 174.700 0.029 0.000 1.063 8 T CA 1.054 63.175 62.100 0.034 0.000 1.139 8 T CB -0.118 68.769 68.868 0.031 0.000 0.890 8 T HN 0.469 nan 8.240 nan 0.000 0.471 9 S N 1.129 116.845 115.700 0.027 0.000 2.359 9 S HA -0.089 4.381 4.470 0.001 0.000 0.224 9 S C 1.921 176.534 174.600 0.021 0.000 1.035 9 S CA 1.025 59.239 58.200 0.023 0.000 1.018 9 S CB -0.387 62.826 63.200 0.023 0.000 0.876 9 S HN 0.310 nan 8.310 nan 0.000 0.448 10 L N 1.395 122.631 121.223 0.023 0.000 2.095 10 L HA 0.203 4.543 4.340 0.001 0.000 0.204 10 L C 2.298 179.177 176.870 0.015 0.000 1.080 10 L CA 1.656 56.506 54.840 0.016 0.000 0.759 10 L CB -0.737 41.334 42.059 0.020 0.000 0.914 10 L HN 0.171 nan 8.230 nan 0.000 0.439 11 R N -0.345 120.169 120.500 0.024 0.000 2.134 11 R HA -0.239 4.101 4.340 0.001 0.000 0.248 11 R C 2.447 178.761 176.300 0.023 0.000 1.143 11 R CA 2.231 58.347 56.100 0.026 0.000 0.957 11 R CB -0.232 30.088 30.300 0.033 0.000 0.867 11 R HN 0.316 nan 8.270 nan 0.000 0.441 12 R N -0.961 119.552 120.500 0.022 0.000 2.073 12 R HA 0.018 4.358 4.340 0.001 0.000 0.229 12 R C 2.333 178.645 176.300 0.020 0.000 1.120 12 R CA 1.117 57.231 56.100 0.022 0.000 0.967 12 R CB -0.365 29.948 30.300 0.022 0.000 0.862 12 R HN 0.310 nan 8.270 nan 0.000 0.436 13 A N 1.275 124.105 122.820 0.017 0.000 1.903 13 A HA -0.199 4.121 4.320 0.001 0.000 0.219 13 A C 2.087 179.678 177.584 0.013 0.000 1.191 13 A CA 1.509 53.555 52.037 0.014 0.000 0.638 13 A CB -0.682 18.321 19.000 0.005 0.000 0.823 13 A HN 0.231 nan 8.150 nan 0.000 0.451 14 L N -1.296 119.931 121.223 0.006 0.000 2.395 14 L HA -0.083 4.257 4.340 0.001 0.000 0.218 14 L C 2.292 179.174 176.870 0.020 0.000 1.130 14 L CA 0.916 55.757 54.840 0.002 0.000 0.826 14 L CB -0.360 41.691 42.059 -0.013 0.000 0.941 14 L HN 0.441 nan 8.230 nan 0.000 0.451 15 E N 0.422 120.637 120.200 0.025 0.000 2.347 15 E HA -0.128 4.222 4.350 0.001 0.000 0.196 15 E C 0.429 177.048 176.600 0.031 0.000 1.008 15 E CA 0.328 56.747 56.400 0.032 0.000 0.852 15 E CB 0.058 29.777 29.700 0.031 0.000 0.783 15 E HN 0.518 nan 8.360 nan 0.000 0.505 16 N N -0.521 118.197 118.700 0.030 0.000 2.417 16 N HA 0.131 4.871 4.740 0.001 0.000 0.274 16 N C -2.369 173.164 175.510 0.038 0.000 0.987 16 N CA -1.749 51.320 53.050 0.032 0.000 0.912 16 N CB 1.775 40.280 38.487 0.029 0.000 1.177 16 N HN -0.333 nan 8.380 nan 0.000 0.490 17 P HA -0.014 nan 4.420 nan 0.000 0.226 17 P C 0.078 177.411 177.300 0.055 0.000 1.153 17 P CA 0.754 63.880 63.100 0.043 0.000 0.777 17 P CB 0.300 32.020 31.700 0.033 0.000 0.794 18 D N -0.936 119.494 120.400 0.050 0.000 2.269 18 D HA -0.019 4.622 4.640 0.001 0.000 0.208 18 D C 0.622 176.976 176.300 0.090 0.000 0.963 18 D CA 0.822 54.856 54.000 0.056 0.000 0.864 18 D CB -0.442 40.382 40.800 0.039 0.000 0.936 18 D HN 0.062 nan 8.370 nan 0.000 0.505 19 S N -0.004 115.749 115.700 0.088 0.000 2.549 19 S HA 0.211 4.681 4.470 0.001 0.000 0.283 19 S C -0.370 174.336 174.600 0.177 0.000 1.320 19 S CA -0.284 57.978 58.200 0.103 0.000 1.058 19 S CB 0.389 63.623 63.200 0.057 0.000 0.882 19 S HN 0.083 nan 8.310 nan 0.000 0.498 20 F N 4.017 123.977 119.950 0.017 0.000 2.551 20 F HA 0.682 5.209 4.527 0.001 0.000 0.316 20 F C -1.193 174.621 175.800 0.022 0.000 1.089 20 F CA -1.123 56.888 58.000 0.019 0.000 0.915 20 F CB 0.935 39.951 39.000 0.027 0.000 1.186 20 F HN 0.394 nan 8.300 nan 0.000 0.456 21 I N 6.285 126.326 120.570 -0.881 0.000 2.418 21 I HA 0.429 4.600 4.170 0.001 0.000 0.287 21 I C -1.205 174.544 176.117 -0.614 0.000 1.008 21 I CA -0.969 60.021 61.300 -0.517 0.000 1.104 21 I CB 1.912 39.731 38.000 -0.302 0.000 1.264 21 I HN 0.261 nan 8.210 nan 0.000 0.438 22 V N 5.429 125.195 119.914 -0.247 0.000 2.347 22 V HA 0.737 4.857 4.120 0.001 0.000 0.280 22 V C 0.152 176.255 176.094 0.014 0.000 1.021 22 V CA -0.463 61.803 62.300 -0.057 0.000 0.847 22 V CB 1.282 33.247 31.823 0.237 0.000 0.990 22 V HN 0.818 nan 8.190 nan 0.000 0.444 23 A N 7.896 130.661 122.820 -0.091 0.000 2.466 23 A HA 0.807 5.128 4.320 0.001 0.000 0.291 23 A C -2.790 174.768 177.584 -0.042 0.000 1.234 23 A CA -1.625 50.374 52.037 -0.064 0.000 0.752 23 A CB 1.245 20.203 19.000 -0.069 0.000 1.153 23 A HN 0.554 nan 8.150 nan 0.000 0.458 24 P HA 0.190 nan 4.420 nan 0.000 0.271 24 P C 0.620 177.955 177.300 0.058 0.000 1.216 24 P CA 0.398 63.473 63.100 -0.042 0.000 0.776 24 P CB 0.977 32.403 31.700 -0.455 0.000 0.881 25 G N 2.206 111.105 108.800 0.165 0.000 2.313 25 G HA2 0.395 4.356 3.960 0.001 0.000 0.250 25 G HA3 0.395 4.356 3.960 0.001 0.000 0.250 25 G C 0.014 174.986 174.900 0.120 0.000 1.281 25 G CA -0.164 45.061 45.100 0.209 0.000 0.917 25 G HN 0.511 nan 8.290 nan 0.000 0.501 26 V N 1.197 121.149 119.914 0.062 0.000 3.040 26 V HA 0.795 4.915 4.120 0.001 0.000 0.312 26 V C -0.104 176.009 176.094 0.031 0.000 1.115 26 V CA -1.031 61.273 62.300 0.007 0.000 0.998 26 V CB 1.743 33.519 31.823 -0.079 0.000 1.042 26 V HN 1.000 nan 8.190 nan 0.000 0.433 27 Y N 0.423 120.716 120.300 -0.013 0.000 2.666 27 Y HA 0.693 5.243 4.550 0.000 0.000 0.260 27 Y C -0.222 175.664 175.900 -0.024 0.000 1.089 27 Y CA -0.031 58.060 58.100 -0.014 0.000 1.246 27 Y CB 0.375 38.856 38.460 0.035 0.000 1.353 27 Y HN 0.845 nan 8.280 nan 0.000 0.558 28 D N -0.907 119.290 120.400 -0.338 0.000 2.809 28 D HA 0.184 4.824 4.640 0.001 0.000 0.336 28 D C 0.894 177.055 176.300 -0.232 0.000 1.367 28 D CA -0.136 53.722 54.000 -0.237 0.000 0.815 28 D CB 0.766 41.450 40.800 -0.193 0.000 1.381 28 D HN 0.058 nan 8.370 nan 0.000 0.471 29 G N -0.093 108.619 108.800 -0.147 0.000 2.402 29 G HA2 -0.103 3.857 3.960 0.001 0.000 0.216 29 G HA3 -0.103 3.857 3.960 0.001 0.000 0.216 29 G C 1.586 176.417 174.900 -0.115 0.000 1.162 29 G CA 0.921 45.956 45.100 -0.108 0.000 0.777 29 G HN 0.359 nan 8.290 nan 0.000 0.539 30 L N 1.374 122.519 121.223 -0.130 0.000 1.955 30 L HA -0.167 4.173 4.340 0.001 0.000 0.213 30 L C 3.413 180.200 176.870 -0.139 0.000 1.072 30 L CA 1.886 56.661 54.840 -0.109 0.000 0.755 30 L CB -0.594 41.412 42.059 -0.089 0.000 0.888 30 L HN 0.420 nan 8.230 nan 0.000 0.432 31 S N -0.037 115.504 115.700 -0.264 0.000 2.400 31 S HA -0.311 4.160 4.470 0.001 0.000 0.234 31 S C 2.025 176.538 174.600 -0.144 0.000 1.049 31 S CA 1.260 59.314 58.200 -0.243 0.000 1.039 31 S CB -0.816 62.086 63.200 -0.496 0.000 0.856 31 S HN 0.450 nan 8.310 nan 0.000 0.465 32 A N 2.518 125.249 122.820 -0.149 0.000 1.872 32 A HA 0.021 4.342 4.320 0.001 0.000 0.214 32 A C 2.366 179.927 177.584 -0.039 0.000 1.187 32 A CA 1.035 53.020 52.037 -0.087 0.000 0.614 32 A CB -0.503 18.443 19.000 -0.091 0.000 0.826 32 A HN 0.353 nan 8.150 nan 0.000 0.442 33 R N -0.231 120.246 120.500 -0.039 0.000 2.091 33 R HA -0.110 4.230 4.340 0.001 0.000 0.238 33 R C 2.128 178.433 176.300 0.007 0.000 1.136 33 R CA 1.485 57.578 56.100 -0.013 0.000 0.959 33 R CB -1.308 28.983 30.300 -0.014 0.000 0.856 33 R HN 0.427 nan 8.270 nan 0.000 0.437 34 V N 0.954 120.869 119.914 0.001 0.000 2.270 34 V HA -0.213 3.907 4.120 0.001 0.000 0.245 34 V C 2.538 178.671 176.094 0.065 0.000 1.043 34 V CA 1.892 64.206 62.300 0.024 0.000 1.014 34 V CB -0.889 30.940 31.823 0.010 0.000 0.645 34 V HN 0.343 nan 8.190 nan 0.000 0.447 35 A N -0.352 122.506 122.820 0.063 0.000 1.908 35 A HA -0.178 4.142 4.320 0.001 0.000 0.218 35 A C 2.130 179.839 177.584 0.207 0.000 1.181 35 A CA 1.723 53.843 52.037 0.138 0.000 0.627 35 A CB -0.580 18.437 19.000 0.029 0.000 0.818 35 A HN 0.389 nan 8.150 nan 0.000 0.445 36 L N -0.113 121.175 121.223 0.109 0.000 2.012 36 L HA -0.112 4.228 4.340 0.001 0.000 0.210 36 L C 2.746 179.663 176.870 0.078 0.000 1.073 36 L CA 2.155 57.053 54.840 0.096 0.000 0.748 36 L CB -1.458 40.629 42.059 0.048 0.000 0.891 36 L HN 0.347 nan 8.230 nan 0.000 0.431 37 S N -0.604 115.130 115.700 0.057 0.000 2.420 37 S HA -0.195 4.275 4.470 0.001 0.000 0.237 37 S C 2.004 176.623 174.600 0.032 0.000 1.023 37 S CA 1.057 59.279 58.200 0.036 0.000 0.991 37 S CB -0.239 62.978 63.200 0.027 0.000 0.792 37 S HN 0.530 nan 8.310 nan 0.000 0.488 38 A N -0.021 122.845 122.820 0.076 0.000 2.067 38 A HA 0.360 4.680 4.320 0.001 0.000 0.219 38 A C 1.834 179.341 177.584 -0.127 0.000 1.158 38 A CA 1.454 53.511 52.037 0.033 0.000 0.661 38 A CB -0.638 18.479 19.000 0.195 0.000 0.801 38 A HN 0.915 nan 8.150 nan 0.000 0.452 39 G N -2.636 106.117 108.800 -0.079 0.000 2.231 39 G HA2 -0.188 3.773 3.960 0.001 0.000 0.206 39 G HA3 -0.188 3.773 3.960 0.001 0.000 0.206 39 G C 0.136 174.951 174.900 -0.143 0.000 0.996 39 G CA -0.211 44.811 45.100 -0.130 0.000 0.645 39 G HN 0.325 nan 8.290 nan 0.000 0.498 40 F N 1.954 121.913 119.950 0.015 0.000 2.635 40 F HA 0.184 4.712 4.527 0.001 0.000 0.379 40 F C 1.407 177.217 175.800 0.016 0.000 1.094 40 F CA 1.132 59.145 58.000 0.022 0.000 1.300 40 F CB 0.566 39.585 39.000 0.030 0.000 1.035 40 F HN 0.010 nan 8.300 nan 0.000 0.581 41 D N 1.608 122.135 120.400 0.212 0.000 2.379 41 D HA 0.272 4.913 4.640 0.001 0.000 0.208 41 D C 0.335 176.698 176.300 0.106 0.000 1.065 41 D CA 0.430 54.499 54.000 0.114 0.000 0.848 41 D CB 0.508 41.352 40.800 0.074 0.000 0.949 41 D HN 0.442 nan 8.370 nan 0.000 0.509 42 A N 0.286 123.191 122.820 0.141 0.000 2.566 42 A HA 0.731 5.051 4.320 0.001 0.000 0.292 42 A C -1.400 176.225 177.584 0.068 0.000 1.112 42 A CA -0.577 51.507 52.037 0.078 0.000 0.707 42 A CB 1.383 20.405 19.000 0.036 0.000 1.302 42 A HN 0.040 nan 8.150 nan 0.000 0.409 43 L N 0.354 121.605 121.223 0.047 0.000 2.354 43 L HA 0.537 4.878 4.340 0.001 0.000 0.264 43 L C -1.319 175.603 176.870 0.087 0.000 1.008 43 L CA -0.759 54.102 54.840 0.035 0.000 0.819 43 L CB 2.174 44.237 42.059 0.008 0.000 1.339 43 L HN 0.794 nan 8.230 nan 0.000 0.420 44 Y N 3.052 123.330 120.300 -0.038 0.000 2.345 44 Y HA 0.432 4.982 4.550 -0.000 0.000 0.331 44 Y C -0.276 175.638 175.900 0.023 0.000 0.959 44 Y CA -0.977 57.118 58.100 -0.009 0.000 1.204 44 Y CB 1.526 39.959 38.460 -0.045 0.000 1.135 44 Y HN 0.544 nan 8.280 nan 0.000 0.477 45 M N 7.368 126.647 119.600 -0.536 0.000 2.264 45 M HA 0.142 4.622 4.480 0.001 0.000 0.340 45 M C -0.152 175.708 176.300 -0.733 0.000 1.420 45 M CA 0.027 55.058 55.300 -0.448 0.000 1.254 45 M CB 0.127 32.577 32.600 -0.250 0.000 1.575 45 M HN 0.848 nan 8.290 nan 0.000 0.452 46 T N 3.533 117.765 114.554 -0.537 0.000 2.853 46 T HA 0.251 4.601 4.350 0.001 0.000 0.298 46 T C 1.312 176.003 174.700 -0.014 0.000 0.978 46 T CA 0.453 62.390 62.100 -0.272 0.000 1.152 46 T CB 0.891 69.799 68.868 0.067 0.000 0.914 46 T HN 0.881 nan 8.240 nan 0.000 0.539 47 G N 3.862 112.710 108.800 0.079 0.000 2.433 47 G HA2 -0.067 3.893 3.960 0.001 0.000 0.216 47 G HA3 -0.067 3.893 3.960 0.001 0.000 0.216 47 G C 1.825 176.822 174.900 0.162 0.000 1.186 47 G CA 0.870 46.049 45.100 0.132 0.000 0.779 47 G HN 1.034 nan 8.290 nan 0.000 0.543 48 A N 1.103 124.049 122.820 0.210 0.000 1.870 48 A HA -0.049 4.272 4.320 0.001 0.000 0.219 48 A C 2.780 180.491 177.584 0.210 0.000 1.224 48 A CA 2.791 54.979 52.037 0.251 0.000 0.650 48 A CB -1.501 17.744 19.000 0.408 0.000 0.836 48 A HN 0.819 nan 8.150 nan 0.000 0.454 49 G N -1.437 107.503 108.800 0.234 0.000 2.631 49 G HA2 -0.330 3.631 3.960 0.001 0.000 0.219 49 G HA3 -0.330 3.631 3.960 0.001 0.000 0.219 49 G C 1.609 176.570 174.900 0.101 0.000 1.214 49 G CA 2.131 47.316 45.100 0.143 0.000 0.785 49 G HN 0.471 nan 8.290 nan 0.000 0.596 50 T N 1.739 116.371 114.554 0.130 0.000 2.597 50 T HA -0.157 4.193 4.350 0.001 0.000 0.267 50 T C 2.786 177.533 174.700 0.080 0.000 1.053 50 T CA 2.435 64.594 62.100 0.099 0.000 1.165 50 T CB -0.708 68.201 68.868 0.068 0.000 0.863 50 T HN 0.508 nan 8.240 nan 0.000 0.427 51 A N 1.322 124.211 122.820 0.115 0.000 1.927 51 A HA -0.060 4.260 4.320 0.001 0.000 0.220 51 A C 2.606 180.256 177.584 0.110 0.000 1.185 51 A CA 2.349 54.477 52.037 0.151 0.000 0.639 51 A CB -1.146 17.940 19.000 0.143 0.000 0.820 51 A HN 0.582 nan 8.150 nan 0.000 0.451 52 A N -1.308 121.539 122.820 0.045 0.000 1.872 52 A HA -0.015 4.306 4.320 0.001 0.000 0.214 52 A C 2.505 180.082 177.584 -0.013 0.000 1.187 52 A CA 2.131 54.159 52.037 -0.014 0.000 0.614 52 A CB -0.825 18.112 19.000 -0.104 0.000 0.826 52 A HN 0.647 nan 8.150 nan 0.000 0.442 53 S N -0.895 114.806 115.700 0.002 0.000 2.377 53 S HA -0.063 4.408 4.470 0.001 0.000 0.223 53 S C 1.864 176.473 174.600 0.014 0.000 1.030 53 S CA 1.375 59.613 58.200 0.062 0.000 0.970 53 S CB -0.348 63.000 63.200 0.247 0.000 0.830 53 S HN 0.220 nan 8.310 nan 0.000 0.473 54 V N 1.063 120.945 119.914 -0.054 0.000 2.548 54 V HA 0.002 4.122 4.120 0.001 0.000 0.249 54 V C 1.984 177.895 176.094 -0.306 0.000 1.055 54 V CA 1.580 63.730 62.300 -0.249 0.000 1.065 54 V CB -0.503 31.068 31.823 -0.420 0.000 0.681 54 V HN 0.592 nan 8.190 nan 0.000 0.462 55 H N -1.261 117.824 119.070 0.025 0.000 3.255 55 H HA 0.302 4.858 4.556 0.000 0.000 0.256 55 H C 1.844 177.179 175.328 0.012 0.000 1.049 55 H CA 0.656 56.714 56.048 0.018 0.000 1.202 55 H CB 0.864 30.637 29.762 0.019 0.000 1.497 55 H HN 0.410 nan 8.280 nan 0.000 0.503 56 G N 1.733 110.605 108.800 0.120 0.000 2.198 56 G HA2 -0.244 3.717 3.960 0.001 0.000 0.257 56 G HA3 -0.244 3.717 3.960 0.001 0.000 0.257 56 G C -0.013 174.920 174.900 0.055 0.000 1.042 56 G CA 0.319 45.456 45.100 0.063 0.000 0.791 56 G HN 0.245 nan 8.290 nan 0.000 0.502 57 Q N -0.905 118.940 119.800 0.075 0.000 2.458 57 Q HA 0.868 5.208 4.340 0.001 0.000 0.282 57 Q C 0.494 176.521 176.000 0.046 0.000 1.106 57 Q CA 0.129 55.964 55.803 0.054 0.000 0.814 57 Q CB 1.708 30.480 28.738 0.058 0.000 1.425 57 Q HN 0.863 nan 8.270 nan 0.000 0.437 58 A N 0.444 123.284 122.820 0.034 0.000 2.250 58 A HA 0.325 4.645 4.320 0.001 0.000 0.283 58 A C -0.450 177.174 177.584 0.066 0.000 1.206 58 A CA -0.080 51.980 52.037 0.040 0.000 0.840 58 A CB 0.047 19.064 19.000 0.028 0.000 1.220 58 A HN 0.650 nan 8.150 nan 0.000 0.505 59 D N -0.101 120.350 120.400 0.085 0.000 2.500 59 D HA 0.406 5.046 4.640 0.001 0.000 0.219 59 D C -0.127 176.228 176.300 0.091 0.000 1.137 59 D CA 0.214 54.282 54.000 0.113 0.000 0.946 59 D CB -0.368 40.528 40.800 0.161 0.000 1.022 59 D HN 0.325 nan 8.370 nan 0.000 0.518 60 L N 1.975 123.243 121.223 0.074 0.000 3.259 60 L HA 0.328 4.668 4.340 0.001 0.000 0.292 60 L C 1.235 178.135 176.870 0.051 0.000 1.219 60 L CA -0.033 54.839 54.840 0.054 0.000 1.035 60 L CB 0.684 42.765 42.059 0.037 0.000 1.424 60 L HN 0.580 nan 8.230 nan 0.000 0.603 61 G N 0.716 109.560 108.800 0.072 0.000 2.149 61 G HA2 -0.264 3.696 3.960 0.001 0.000 0.235 61 G HA3 -0.264 3.696 3.960 0.001 0.000 0.235 61 G C 0.614 175.557 174.900 0.072 0.000 1.018 61 G CA 0.358 45.507 45.100 0.082 0.000 0.728 61 G HN 0.332 nan 8.290 nan 0.000 0.508 62 I N -0.089 120.512 120.570 0.052 0.000 2.716 62 I HA 0.012 4.183 4.170 0.001 0.000 0.259 62 I C 1.737 177.864 176.117 0.017 0.000 1.172 62 I CA 0.198 61.494 61.300 -0.005 0.000 1.478 62 I CB -0.028 37.935 38.000 -0.062 0.000 1.104 62 I HN 0.321 nan 8.210 nan 0.000 0.439 63 C N 2.558 121.929 119.300 0.120 0.000 2.633 63 C HA 0.166 4.627 4.460 0.001 0.000 0.415 63 C C 1.437 176.482 174.990 0.093 0.000 1.393 63 C CA -0.421 58.694 59.018 0.162 0.000 1.700 63 C CB -0.780 27.063 27.740 0.172 0.000 2.541 63 C HN 0.449 nan 8.230 nan 0.000 0.603 64 T N 1.542 116.110 114.554 0.024 0.000 2.862 64 T HA 0.315 4.665 4.350 0.001 0.000 0.276 64 T C 1.051 175.540 174.700 -0.352 0.000 0.974 64 T CA -0.757 61.286 62.100 -0.095 0.000 0.966 64 T CB 0.575 69.414 68.868 -0.049 0.000 1.072 64 T HN 0.465 nan 8.240 nan 0.000 0.538 65 L N 1.420 122.308 121.223 -0.558 0.000 2.043 65 L HA -0.095 4.245 4.340 0.001 0.000 0.212 65 L C 2.027 178.712 176.870 -0.308 0.000 1.075 65 L CA 2.051 56.453 54.840 -0.729 0.000 0.752 65 L CB -1.444 40.336 42.059 -0.464 0.000 0.891 65 L HN 0.723 nan 8.230 nan 0.000 0.432 66 N N 0.161 118.756 118.700 -0.174 0.000 2.069 66 N HA -0.188 4.552 4.740 0.001 0.000 0.191 66 N C 1.465 176.927 175.510 -0.080 0.000 1.031 66 N CA 1.662 54.656 53.050 -0.092 0.000 0.852 66 N CB -0.519 37.936 38.487 -0.052 0.000 1.018 66 N HN 0.472 nan 8.380 nan 0.000 0.423 67 D N 0.246 120.602 120.400 -0.073 0.000 2.084 67 D HA -0.108 4.533 4.640 0.001 0.000 0.194 67 D C 1.895 178.152 176.300 -0.071 0.000 0.990 67 D CA 0.998 54.965 54.000 -0.055 0.000 0.826 67 D CB -0.230 40.576 40.800 0.009 0.000 0.971 67 D HN 0.199 nan 8.370 nan 0.000 0.453 68 M N 0.257 119.807 119.600 -0.084 0.000 2.175 68 M HA -0.064 4.416 4.480 0.001 0.000 0.264 68 M C 2.139 178.407 176.300 -0.053 0.000 1.063 68 M CA 0.814 56.091 55.300 -0.039 0.000 1.119 68 M CB -0.714 31.884 32.600 -0.004 0.000 1.377 68 M HN 0.007 nan 8.290 nan 0.000 0.415 69 R N 0.764 121.246 120.500 -0.029 0.000 2.066 69 R HA -0.037 4.304 4.340 0.001 0.000 0.232 69 R C 2.041 178.267 176.300 -0.124 0.000 1.131 69 R CA 1.673 57.744 56.100 -0.049 0.000 0.955 69 R CB -0.492 29.830 30.300 0.036 0.000 0.851 69 R HN 0.302 nan 8.270 nan 0.000 0.432 70 A N 1.662 124.429 122.820 -0.089 0.000 1.873 70 A HA -0.237 4.083 4.320 0.001 0.000 0.218 70 A C 2.141 179.664 177.584 -0.103 0.000 1.193 70 A CA 1.831 53.817 52.037 -0.085 0.000 0.629 70 A CB -0.990 17.968 19.000 -0.069 0.000 0.826 70 A HN 0.593 nan 8.150 nan 0.000 0.447 71 N N -0.238 118.398 118.700 -0.107 0.000 2.058 71 N HA -0.143 4.597 4.740 0.001 0.000 0.191 71 N C 2.053 177.479 175.510 -0.139 0.000 1.037 71 N CA 1.333 54.321 53.050 -0.104 0.000 0.848 71 N CB -0.225 38.213 38.487 -0.081 0.000 1.021 71 N HN 0.404 nan 8.380 nan 0.000 0.422 72 A N 1.195 123.893 122.820 -0.204 0.000 1.927 72 A HA -0.254 4.067 4.320 0.001 0.000 0.220 72 A C 2.034 179.478 177.584 -0.234 0.000 1.185 72 A CA 1.944 53.808 52.037 -0.289 0.000 0.639 72 A CB -0.826 17.831 19.000 -0.572 0.000 0.820 72 A HN 0.607 nan 8.150 nan 0.000 0.451 73 E N -0.720 119.358 120.200 -0.203 0.000 2.047 73 E HA -0.239 4.111 4.350 0.001 0.000 0.191 73 E C 2.027 178.565 176.600 -0.103 0.000 0.987 73 E CA 1.850 58.166 56.400 -0.140 0.000 0.799 73 E CB -0.230 29.406 29.700 -0.108 0.000 0.752 73 E HN 0.691 nan 8.360 nan 0.000 0.449 74 M N 0.300 119.841 119.600 -0.098 0.000 2.156 74 M HA 0.001 4.481 4.480 0.001 0.000 0.264 74 M C 1.803 178.058 176.300 -0.076 0.000 1.067 74 M CA 1.550 56.804 55.300 -0.076 0.000 1.131 74 M CB -0.605 31.953 32.600 -0.069 0.000 1.368 74 M HN 0.158 nan 8.290 nan 0.000 0.416 75 I N 0.340 120.855 120.570 -0.090 0.000 2.163 75 I HA -0.258 3.912 4.170 0.001 0.000 0.243 75 I C 2.189 178.265 176.117 -0.069 0.000 1.085 75 I CA 1.523 62.773 61.300 -0.084 0.000 1.347 75 I CB -0.778 37.163 38.000 -0.098 0.000 1.044 75 I HN 0.384 nan 8.210 nan 0.000 0.408 76 S N 0.526 116.178 115.700 -0.079 0.000 2.442 76 S HA -0.101 4.369 4.470 0.001 0.000 0.236 76 S C 1.426 176.001 174.600 -0.041 0.000 1.007 76 S CA 1.036 59.200 58.200 -0.060 0.000 0.965 76 S CB -0.269 62.887 63.200 -0.074 0.000 0.773 76 S HN 0.454 nan 8.310 nan 0.000 0.504 77 N N 0.279 118.953 118.700 -0.044 0.000 2.203 77 N HA 0.291 5.032 4.740 0.001 0.000 0.207 77 N C 1.022 176.515 175.510 -0.029 0.000 1.130 77 N CA 0.019 53.050 53.050 -0.033 0.000 0.861 77 N CB 0.269 38.736 38.487 -0.034 0.000 1.005 77 N HN 0.347 nan 8.380 nan 0.000 0.507 78 I N 0.076 120.627 120.570 -0.031 0.000 2.090 78 I HA -0.151 4.019 4.170 0.001 0.000 0.236 78 I C 1.203 177.311 176.117 -0.015 0.000 1.064 78 I CA 1.147 62.432 61.300 -0.025 0.000 1.324 78 I CB 0.005 37.988 38.000 -0.029 0.000 1.044 78 I HN -0.044 nan 8.210 nan 0.000 0.399 79 S N 0.778 116.473 115.700 -0.009 0.000 2.577 79 S HA 0.330 4.801 4.470 0.001 0.000 0.294 79 S C -1.795 172.805 174.600 -0.001 0.000 1.161 79 S CA -1.661 56.539 58.200 -0.001 0.000 1.143 79 S CB 0.706 63.911 63.200 0.008 0.000 0.991 79 S HN -0.128 nan 8.310 nan 0.000 0.475 80 P HA -0.125 nan 4.420 nan 0.000 0.218 80 P C 1.535 178.838 177.300 0.005 0.000 1.148 80 P CA 1.154 64.253 63.100 -0.002 0.000 0.822 80 P CB -0.025 31.674 31.700 -0.002 0.000 0.784 81 S N -2.686 113.018 115.700 0.008 0.000 2.515 81 S HA -0.014 4.457 4.470 0.001 0.000 0.231 81 S C 0.808 175.418 174.600 0.017 0.000 0.987 81 S CA 0.485 58.693 58.200 0.012 0.000 0.936 81 S CB -1.377 61.831 63.200 0.012 0.000 0.766 81 S HN 0.033 nan 8.310 nan 0.000 0.528 82 T N 5.037 119.602 114.554 0.018 0.000 2.727 82 T HA 0.431 4.782 4.350 0.001 0.000 0.298 82 T C -2.794 171.921 174.700 0.025 0.000 0.942 82 T CA -1.364 60.752 62.100 0.026 0.000 0.997 82 T CB 1.119 70.005 68.868 0.031 0.000 0.917 82 T HN 0.180 nan 8.240 nan 0.000 0.487 83 P HA 0.183 nan 4.420 nan 0.000 0.265 83 P C -0.837 176.483 177.300 0.033 0.000 1.193 83 P CA -0.267 62.852 63.100 0.031 0.000 0.765 83 P CB 0.460 32.178 31.700 0.030 0.000 0.823 84 V N 5.514 125.447 119.914 0.032 0.000 2.409 84 V HA 0.325 4.446 4.120 0.001 0.000 0.291 84 V C 0.362 176.497 176.094 0.067 0.000 1.020 84 V CA -0.493 61.824 62.300 0.028 0.000 0.848 84 V CB 1.441 33.255 31.823 -0.016 0.000 0.990 84 V HN 0.391 nan 8.190 nan 0.000 0.430 85 I N 4.710 125.346 120.570 0.111 0.000 2.291 85 I HA 0.524 4.694 4.170 0.001 0.000 0.292 85 I C 0.648 176.891 176.117 0.211 0.000 1.064 85 I CA -0.059 61.368 61.300 0.212 0.000 1.269 85 I CB 1.127 39.296 38.000 0.281 0.000 1.418 85 I HN 0.682 nan 8.210 nan 0.000 0.485 86 A N 5.286 128.222 122.820 0.194 0.000 2.274 86 A HA 0.290 4.611 4.320 0.001 0.000 0.309 86 A C -0.252 177.443 177.584 0.185 0.000 1.226 86 A CA -0.604 51.484 52.037 0.085 0.000 0.853 86 A CB 0.563 19.553 19.000 -0.015 0.000 1.146 86 A HN 0.664 nan 8.150 nan 0.000 0.518 87 D N 2.298 122.698 120.400 0.000 0.000 2.455 87 D HA 0.332 4.972 4.640 0.001 0.000 0.241 87 D C 0.580 176.899 176.300 0.033 0.000 1.138 87 D CA 0.893 54.783 54.000 -0.183 0.000 0.877 87 D CB 1.052 41.844 40.800 -0.014 0.000 1.187 87 D HN 0.497 nan 8.370 nan 0.000 0.451 88 A N 3.806 126.579 122.820 -0.077 0.000 2.610 88 A HA 0.218 4.538 4.320 0.001 0.000 0.291 88 A C 0.800 178.329 177.584 -0.093 0.000 1.116 88 A CA -0.119 51.999 52.037 0.136 0.000 0.963 88 A CB 0.104 19.177 19.000 0.122 0.000 1.220 88 A HN 0.673 nan 8.150 nan 0.000 0.530 89 D N -0.018 120.322 120.400 -0.100 0.000 3.740 89 D HA -0.257 4.383 4.640 0.001 0.000 0.147 89 D C 1.243 177.415 176.300 -0.213 0.000 0.885 89 D CA 2.923 56.833 54.000 -0.150 0.000 1.051 89 D CB -1.024 39.684 40.800 -0.153 0.000 0.480 89 D HN 0.732 nan 8.370 nan 0.000 0.469 90 T N -2.116 112.230 114.554 -0.346 0.000 3.085 90 T HA 0.483 4.834 4.350 0.001 0.000 0.264 90 T C 1.228 175.754 174.700 -0.290 0.000 1.019 90 T CA 1.180 63.148 62.100 -0.220 0.000 0.910 90 T CB 0.675 69.456 68.868 -0.145 0.000 1.059 90 T HN 1.190 nan 8.240 nan 0.000 0.542 91 G N 1.244 109.703 108.800 -0.567 0.000 2.159 91 G HA2 -0.269 3.691 3.960 0.001 0.000 0.227 91 G HA3 -0.269 3.691 3.960 0.001 0.000 0.227 91 G C 0.400 175.088 174.900 -0.354 0.000 0.986 91 G CA -0.100 44.745 45.100 -0.426 0.000 0.651 91 G HN 0.698 nan 8.290 nan 0.000 0.523 92 Y N -1.875 118.406 120.300 -0.032 0.000 4.409 92 Y HA -0.046 4.502 4.550 -0.004 0.000 0.228 92 Y C 1.688 177.575 175.900 -0.021 0.000 1.108 92 Y CA 1.786 59.870 58.100 -0.027 0.000 1.955 92 Y CB -1.480 36.954 38.460 -0.043 0.000 1.615 92 Y HN 1.960 nan 8.280 nan 0.000 0.665 93 G N -1.555 107.248 108.800 0.005 0.000 2.332 93 G HA2 0.441 4.401 3.960 0.001 0.000 0.265 93 G HA3 0.441 4.401 3.960 0.001 0.000 0.265 93 G C 0.079 174.976 174.900 -0.006 0.000 1.329 93 G CA -0.247 44.862 45.100 0.015 0.000 0.949 93 G HN 0.709 nan 8.290 nan 0.000 0.476 94 G N -0.281 108.521 108.800 0.002 0.000 2.508 94 G HA2 0.537 4.498 3.960 0.001 0.000 0.278 94 G HA3 0.537 4.498 3.960 0.001 0.000 0.278 94 G C -0.747 174.150 174.900 -0.004 0.000 1.389 94 G CA 0.075 45.174 45.100 -0.002 0.000 1.050 94 G HN 0.477 nan 8.290 nan 0.000 0.522 95 P HA -0.203 nan 4.420 nan 0.000 0.219 95 P C 1.976 179.274 177.300 -0.002 0.000 1.158 95 P CA 1.240 64.337 63.100 -0.006 0.000 0.895 95 P CB 0.036 31.732 31.700 -0.007 0.000 0.792 96 I N -2.096 118.474 120.570 0.000 0.000 2.127 96 I HA -0.281 3.890 4.170 0.001 0.000 0.241 96 I C 2.369 178.486 176.117 0.001 0.000 1.075 96 I CA 1.579 62.880 61.300 0.001 0.000 1.334 96 I CB -0.530 37.471 38.000 0.003 0.000 1.040 96 I HN -0.057 nan 8.210 nan 0.000 0.405 97 M N -0.347 119.257 119.600 0.007 0.000 2.296 97 M HA -0.098 4.383 4.480 0.001 0.000 0.265 97 M C 2.329 178.630 176.300 0.003 0.000 1.064 97 M CA 1.265 56.576 55.300 0.018 0.000 1.109 97 M CB -0.718 31.909 32.600 0.046 0.000 1.396 97 M HN 0.141 nan 8.290 nan 0.000 0.430 98 V N 0.174 120.083 119.914 -0.009 0.000 2.548 98 V HA -0.150 3.971 4.120 0.001 0.000 0.249 98 V C 2.625 178.703 176.094 -0.026 0.000 1.055 98 V CA 1.509 63.797 62.300 -0.019 0.000 1.065 98 V CB -1.130 30.692 31.823 -0.001 0.000 0.681 98 V HN 0.435 nan 8.190 nan 0.000 0.462 99 A N 0.545 123.357 122.820 -0.015 0.000 1.854 99 A HA -0.157 4.164 4.320 0.001 0.000 0.214 99 A C 2.365 179.923 177.584 -0.043 0.000 1.192 99 A CA 1.343 53.372 52.037 -0.014 0.000 0.611 99 A CB -0.444 18.555 19.000 -0.001 0.000 0.832 99 A HN 0.466 nan 8.150 nan 0.000 0.442 100 R N -0.466 120.011 120.500 -0.038 0.000 2.117 100 R HA -0.125 4.216 4.340 0.001 0.000 0.243 100 R C 2.142 178.385 176.300 -0.095 0.000 1.143 100 R CA 1.851 57.923 56.100 -0.046 0.000 0.968 100 R CB -1.204 29.081 30.300 -0.026 0.000 0.863 100 R HN 0.548 nan 8.270 nan 0.000 0.444 101 T N 0.710 115.173 114.554 -0.152 0.000 2.674 101 T HA -0.113 4.238 4.350 0.001 0.000 0.265 101 T C 1.957 176.308 174.700 -0.582 0.000 1.039 101 T CA 2.003 63.883 62.100 -0.367 0.000 1.150 101 T CB -0.384 68.277 68.868 -0.344 0.000 0.864 101 T HN 0.344 nan 8.240 nan 0.000 0.427 102 T N 2.100 116.382 114.554 -0.452 0.000 2.720 102 T HA -0.108 4.242 4.350 0.001 0.000 0.268 102 T C 1.963 176.587 174.700 -0.126 0.000 1.037 102 T CA 1.383 63.276 62.100 -0.344 0.000 1.144 102 T CB -0.314 68.566 68.868 0.021 0.000 0.864 102 T HN 0.500 nan 8.240 nan 0.000 0.444 103 E N 0.977 121.133 120.200 -0.073 0.000 2.047 103 E HA -0.113 4.237 4.350 0.001 0.000 0.191 103 E C 2.576 179.176 176.600 0.001 0.000 0.987 103 E CA 0.991 57.382 56.400 -0.015 0.000 0.799 103 E CB -0.111 29.584 29.700 -0.009 0.000 0.752 103 E HN 0.525 nan 8.360 nan 0.000 0.449 104 Q N -0.601 119.195 119.800 -0.005 0.000 2.046 104 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 104 Q C 1.880 177.952 176.000 0.120 0.000 0.975 104 Q CA 1.138 56.969 55.803 0.047 0.000 0.836 104 Q CB -0.114 28.655 28.738 0.050 0.000 0.896 104 Q HN 0.316 nan 8.270 nan 0.000 0.428 105 Y N 0.685 120.887 120.300 -0.163 0.000 2.165 105 Y HA -0.223 4.331 4.550 0.007 0.000 0.286 105 Y C 2.625 178.480 175.900 -0.074 0.000 1.155 105 Y CA 1.203 59.208 58.100 -0.158 0.000 1.164 105 Y CB -0.484 37.778 38.460 -0.330 0.000 0.978 105 Y HN 0.058 nan 8.280 nan 0.000 0.513 106 S N -0.394 115.375 115.700 0.114 0.000 2.355 106 S HA -0.154 4.317 4.470 0.001 0.000 0.222 106 S C 2.041 176.674 174.600 0.054 0.000 1.031 106 S CA 1.033 59.289 58.200 0.094 0.000 0.993 106 S CB -0.250 63.004 63.200 0.091 0.000 0.859 106 S HN 0.406 nan 8.310 nan 0.000 0.453 107 R N 1.280 121.803 120.500 0.038 0.000 2.127 107 R HA 0.018 4.359 4.340 0.001 0.000 0.238 107 R C 2.140 178.443 176.300 0.005 0.000 1.134 107 R CA 1.314 57.426 56.100 0.019 0.000 0.975 107 R CB -0.430 29.878 30.300 0.013 0.000 0.865 107 R HN 0.243 nan 8.270 nan 0.000 0.447 108 S N -0.699 114.998 115.700 -0.005 0.000 2.595 108 S HA 0.014 4.484 4.470 0.001 0.000 0.235 108 S C 1.313 175.890 174.600 -0.038 0.000 0.974 108 S CA 0.861 59.038 58.200 -0.039 0.000 0.942 108 S CB 0.356 63.500 63.200 -0.092 0.000 0.766 108 S HN 0.711 nan 8.310 nan 0.000 0.536 109 G N 0.583 109.377 108.800 -0.010 0.000 2.199 109 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 109 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 109 G C 0.261 175.161 174.900 -0.001 0.000 0.982 109 G CA 0.091 45.189 45.100 -0.003 0.000 0.632 109 G HN 0.424 nan 8.290 nan 0.000 0.529 110 V N 1.162 121.064 119.914 -0.019 0.000 2.644 110 V HA 0.265 4.385 4.120 0.001 0.000 0.305 110 V C 1.918 178.069 176.094 0.095 0.000 1.053 110 V CA 1.415 63.717 62.300 0.002 0.000 1.186 110 V CB 0.932 32.728 31.823 -0.045 0.000 0.895 110 V HN 0.968 nan 8.190 nan 0.000 0.490 111 A N 4.183 127.060 122.820 0.095 0.000 1.930 111 A HA 0.585 4.906 4.320 0.001 0.000 0.215 111 A C 1.013 178.691 177.584 0.157 0.000 1.176 111 A CA 1.190 53.291 52.037 0.106 0.000 0.632 111 A CB 0.023 19.066 19.000 0.072 0.000 0.819 111 A HN 1.416 nan 8.150 nan 0.000 0.445 112 A N -1.465 121.483 122.820 0.214 0.000 2.612 112 A HA 0.645 4.965 4.320 0.001 0.000 0.293 112 A C -0.966 176.867 177.584 0.415 0.000 1.075 112 A CA -0.425 51.756 52.037 0.241 0.000 0.680 112 A CB 0.459 19.530 19.000 0.119 0.000 1.279 112 A HN 1.154 nan 8.150 nan 0.000 0.411 113 F N -0.791 119.287 119.950 0.213 0.000 2.613 113 F HA 0.809 5.335 4.527 -0.003 0.000 0.310 113 F C -0.545 175.392 175.800 0.228 0.000 1.085 113 F CA -0.905 57.237 58.000 0.237 0.000 0.945 113 F CB 1.174 40.349 39.000 0.293 0.000 1.298 113 F HN 0.828 nan 8.300 nan 0.000 0.455 114 H N 0.785 120.020 119.070 0.275 0.000 2.459 114 H HA 0.775 5.332 4.556 0.001 0.000 0.332 114 H C -1.490 173.914 175.328 0.127 0.000 1.094 114 H CA -1.001 55.132 56.048 0.140 0.000 1.224 114 H CB 1.639 31.539 29.762 0.230 0.000 1.449 114 H HN 0.766 nan 8.280 nan 0.000 0.484 115 I N 3.125 123.782 120.570 0.145 0.000 2.441 115 I HA 0.212 4.382 4.170 0.001 0.000 0.295 115 I C 0.301 176.507 176.117 0.149 0.000 0.994 115 I CA -0.530 60.834 61.300 0.107 0.000 1.144 115 I CB 1.453 39.503 38.000 0.083 0.000 1.314 115 I HN 0.876 nan 8.210 nan 0.000 0.445 116 E N 4.208 124.462 120.200 0.090 0.000 2.568 116 E HA 0.364 4.715 4.350 0.001 0.000 0.242 116 E C -1.020 175.578 176.600 -0.003 0.000 0.945 116 E CA -0.562 55.845 56.400 0.013 0.000 0.918 116 E CB 1.118 30.755 29.700 -0.105 0.000 1.386 116 E HN 0.577 nan 8.360 nan 0.000 0.426 117 D N -0.771 119.460 120.400 -0.283 0.000 2.571 117 D HA 0.084 4.725 4.640 0.001 0.000 0.239 117 D C -0.024 176.141 176.300 -0.225 0.000 1.267 117 D CA -0.269 53.504 54.000 -0.378 0.000 0.823 117 D CB 0.092 40.308 40.800 -0.973 0.000 1.056 117 D HN 0.359 nan 8.370 nan 0.000 0.494 118 Q N 0.093 119.803 119.800 -0.150 0.000 2.247 118 Q HA 0.434 4.774 4.340 0.001 0.000 0.184 118 Q C 0.790 176.750 176.000 -0.066 0.000 1.067 118 Q CA -1.040 54.699 55.803 -0.106 0.000 1.115 118 Q CB 0.991 29.680 28.738 -0.083 0.000 1.147 118 Q HN 0.153 nan 8.270 nan 0.000 0.599 119 V N -1.838 118.049 119.914 -0.045 0.000 3.214 119 V HA 0.004 4.125 4.120 0.001 0.000 0.306 119 V C 1.114 177.191 176.094 -0.028 0.000 1.078 119 V CA -0.368 61.916 62.300 -0.027 0.000 1.077 119 V CB 0.858 32.672 31.823 -0.014 0.000 1.121 119 V HN 0.837 nan 8.190 nan 0.000 0.468 120 Q N 0.521 120.309 119.800 -0.020 0.000 2.226 120 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 120 Q C 1.226 177.226 176.000 0.001 0.000 0.975 120 Q CA 1.741 57.531 55.803 -0.021 0.000 0.866 120 Q CB -0.194 28.542 28.738 -0.004 0.000 0.915 120 Q HN 1.060 nan 8.270 nan 0.000 0.440 121 T N 0.237 114.795 114.554 0.007 0.000 4.058 121 T HA 0.263 4.613 4.350 0.001 0.000 0.252 121 T C -0.431 174.276 174.700 0.012 0.000 1.264 121 T CA -0.756 61.354 62.100 0.017 0.000 1.094 121 T CB -0.167 68.710 68.868 0.014 0.000 1.316 121 T HN 0.081 nan 8.240 nan 0.000 0.872 122 K N 1.323 121.730 120.400 0.010 0.000 2.120 122 K HA 0.500 4.820 4.320 0.001 0.000 0.245 122 K C 0.403 177.019 176.600 0.026 0.000 1.024 122 K CA -0.903 55.387 56.287 0.005 0.000 0.906 122 K CB 0.733 33.228 32.500 -0.009 0.000 1.051 122 K HN 0.591 nan 8.250 nan 0.000 0.491 123 R N -0.328 120.187 120.500 0.026 0.000 2.912 123 R HA 0.499 4.839 4.340 0.001 0.000 0.262 123 R C -0.792 175.545 176.300 0.062 0.000 1.057 123 R CA -1.012 55.117 56.100 0.049 0.000 0.981 123 R CB 0.898 31.224 30.300 0.043 0.000 1.201 123 R HN 0.807 nan 8.270 nan 0.000 0.484 124 C N 1.632 120.993 119.300 0.100 0.000 2.465 124 C HA 0.116 4.576 4.460 0.001 0.000 0.402 124 C C 2.067 177.116 174.990 0.098 0.000 1.448 124 C CA 0.862 59.965 59.018 0.141 0.000 1.589 124 C CB -0.583 27.279 27.740 0.204 0.000 2.535 124 C HN 0.944 nan 8.230 nan 0.000 0.600 125 G N 3.242 112.076 108.800 0.057 0.000 2.498 125 G HA2 -0.125 3.835 3.960 0.001 0.000 0.219 125 G HA3 -0.125 3.835 3.960 0.001 0.000 0.219 125 G C 1.247 176.037 174.900 -0.183 0.000 1.119 125 G CA 0.496 45.539 45.100 -0.095 0.000 0.766 125 G HN 0.980 nan 8.290 nan 0.000 0.552 126 H N -0.377 118.737 119.070 0.073 0.000 2.529 126 H HA 0.261 4.818 4.556 0.001 0.000 0.277 126 H C 0.584 175.953 175.328 0.068 0.000 1.004 126 H CA -0.170 55.922 56.048 0.074 0.000 1.167 126 H CB 0.378 30.199 29.762 0.099 0.000 1.445 126 H HN 0.246 nan 8.280 nan 0.000 0.554 127 L N 0.669 121.976 121.223 0.139 0.000 2.399 127 L HA 0.429 4.770 4.340 0.001 0.000 0.266 127 L C 0.889 177.794 176.870 0.058 0.000 1.114 127 L CA -0.878 54.018 54.840 0.093 0.000 0.804 127 L CB 0.760 42.866 42.059 0.079 0.000 1.146 127 L HN -0.003 nan 8.230 nan 0.000 0.451 128 A N 0.886 123.736 122.820 0.051 0.000 2.386 128 A HA 0.546 4.867 4.320 0.001 0.000 0.248 128 A C 1.041 178.642 177.584 0.027 0.000 1.082 128 A CA 0.561 52.620 52.037 0.036 0.000 0.789 128 A CB 0.263 19.285 19.000 0.035 0.000 1.025 128 A HN 1.076 nan 8.150 nan 0.000 0.490 129 G N 0.131 108.943 108.800 0.021 0.000 2.255 129 G HA2 -0.163 3.798 3.960 0.001 0.000 0.196 129 G HA3 -0.163 3.798 3.960 0.001 0.000 0.196 129 G C 0.281 175.189 174.900 0.013 0.000 0.998 129 G CA 0.163 45.273 45.100 0.018 0.000 0.656 129 G HN 0.822 nan 8.290 nan 0.000 0.490 130 K N 0.400 120.803 120.400 0.006 0.000 2.494 130 K HA 0.429 4.750 4.320 0.001 0.000 0.273 130 K C 0.423 177.020 176.600 -0.004 0.000 0.970 130 K CA 0.563 56.845 56.287 -0.008 0.000 0.963 130 K CB 0.507 32.989 32.500 -0.031 0.000 0.913 130 K HN 0.342 nan 8.250 nan 0.000 0.502 131 I N 3.556 124.119 120.570 -0.011 0.000 2.404 131 I HA 0.268 4.438 4.170 0.001 0.000 0.293 131 I C -0.377 175.720 176.117 -0.033 0.000 0.992 131 I CA -0.647 60.649 61.300 -0.008 0.000 1.149 131 I CB 0.929 38.928 38.000 -0.001 0.000 1.315 131 I HN 0.258 nan 8.210 nan 0.000 0.446 132 L N 6.102 127.303 121.223 -0.036 0.000 2.334 132 L HA 0.591 4.932 4.340 0.001 0.000 0.273 132 L C -0.033 176.802 176.870 -0.058 0.000 1.013 132 L CA -1.102 53.684 54.840 -0.091 0.000 0.816 132 L CB 2.113 44.055 42.059 -0.195 0.000 1.278 132 L HN 0.393 nan 8.230 nan 0.000 0.431 133 V N -1.541 118.331 119.914 -0.070 0.000 2.904 133 V HA 0.309 4.429 4.120 0.001 0.000 0.305 133 V C -0.171 175.902 176.094 -0.035 0.000 1.067 133 V CA -0.904 61.379 62.300 -0.030 0.000 1.044 133 V CB 1.268 33.087 31.823 -0.006 0.000 1.050 133 V HN 0.849 nan 8.190 nan 0.000 0.475 134 D N 1.918 122.322 120.400 0.007 0.000 2.354 134 D HA 0.052 4.692 4.640 0.001 0.000 0.238 134 D C 1.096 177.415 176.300 0.032 0.000 1.250 134 D CA 0.578 54.591 54.000 0.021 0.000 0.911 134 D CB 0.192 41.014 40.800 0.036 0.000 1.163 134 D HN 0.604 nan 8.370 nan 0.000 0.456 135 T N -0.053 114.525 114.554 0.041 0.000 2.708 135 T HA -0.152 4.199 4.350 0.001 0.000 0.266 135 T C 1.029 175.797 174.700 0.113 0.000 1.037 135 T CA 1.611 63.766 62.100 0.091 0.000 1.146 135 T CB -0.413 68.496 68.868 0.068 0.000 0.865 135 T HN 0.441 nan 8.240 nan 0.000 0.435 136 D N 1.057 121.493 120.400 0.061 0.000 2.133 136 D HA -0.095 4.545 4.640 0.001 0.000 0.195 136 D C 2.291 178.614 176.300 0.038 0.000 0.997 136 D CA 1.363 55.384 54.000 0.036 0.000 0.840 136 D CB -0.760 40.052 40.800 0.020 0.000 0.947 136 D HN 0.329 nan 8.370 nan 0.000 0.452 137 T N -0.115 114.472 114.554 0.056 0.000 2.777 137 T HA -0.172 4.179 4.350 0.001 0.000 0.266 137 T C 1.704 176.455 174.700 0.084 0.000 1.040 137 T CA 0.781 62.912 62.100 0.051 0.000 1.141 137 T CB -0.425 68.470 68.868 0.045 0.000 0.868 137 T HN 0.162 nan 8.240 nan 0.000 0.444 138 Y N 2.206 122.484 120.300 -0.035 0.000 2.097 138 Y HA -0.181 4.369 4.550 0.001 0.000 0.282 138 Y C 2.287 178.170 175.900 -0.029 0.000 1.152 138 Y CA 0.736 58.812 58.100 -0.040 0.000 1.136 138 Y CB -0.880 37.549 38.460 -0.051 0.000 0.975 138 Y HN -0.014 nan 8.280 nan 0.000 0.498 139 V N -0.599 119.220 119.914 -0.159 0.000 2.594 139 V HA -0.310 3.810 4.120 0.001 0.000 0.253 139 V C 2.340 178.319 176.094 -0.191 0.000 1.069 139 V CA 2.310 64.449 62.300 -0.268 0.000 1.082 139 V CB -1.107 30.646 31.823 -0.115 0.000 0.680 139 V HN 0.474 nan 8.190 nan 0.000 0.469 140 T N -0.458 114.034 114.554 -0.105 0.000 2.867 140 T HA -0.146 4.205 4.350 0.001 0.000 0.268 140 T C 2.063 176.715 174.700 -0.081 0.000 1.057 140 T CA 1.288 63.347 62.100 -0.069 0.000 1.136 140 T CB -0.142 68.707 68.868 -0.030 0.000 0.874 140 T HN 0.500 nan 8.240 nan 0.000 0.466 141 R N 0.461 120.896 120.500 -0.108 0.000 2.062 141 R HA 0.001 4.341 4.340 0.001 0.000 0.231 141 R C 2.298 178.533 176.300 -0.109 0.000 1.136 141 R CA 1.092 57.139 56.100 -0.090 0.000 0.948 141 R CB -0.402 29.859 30.300 -0.064 0.000 0.845 141 R HN 0.299 nan 8.270 nan 0.000 0.430 142 I N 1.025 121.466 120.570 -0.216 0.000 2.163 142 I HA -0.251 3.919 4.170 0.001 0.000 0.243 142 I C 2.441 178.497 176.117 -0.101 0.000 1.085 142 I CA 1.425 62.614 61.300 -0.185 0.000 1.347 142 I CB -1.001 36.822 38.000 -0.295 0.000 1.044 142 I HN 0.143 nan 8.210 nan 0.000 0.408 143 R N 0.686 121.122 120.500 -0.106 0.000 2.091 143 R HA -0.151 4.189 4.340 0.001 0.000 0.238 143 R C 2.359 178.641 176.300 -0.031 0.000 1.136 143 R CA 1.789 57.852 56.100 -0.063 0.000 0.959 143 R CB -0.278 29.983 30.300 -0.064 0.000 0.856 143 R HN 0.387 nan 8.270 nan 0.000 0.437 144 A N 0.076 122.880 122.820 -0.026 0.000 1.972 144 A HA -0.095 4.225 4.320 0.001 0.000 0.219 144 A C 2.234 179.835 177.584 0.029 0.000 1.169 144 A CA 1.668 53.704 52.037 -0.001 0.000 0.635 144 A CB -0.623 18.376 19.000 -0.003 0.000 0.810 144 A HN 0.503 nan 8.150 nan 0.000 0.446 145 A N -0.513 122.336 122.820 0.048 0.000 1.897 145 A HA 0.111 4.431 4.320 0.001 0.000 0.215 145 A C 2.199 179.845 177.584 0.103 0.000 1.181 145 A CA 1.492 53.611 52.037 0.136 0.000 0.620 145 A CB -0.853 18.285 19.000 0.229 0.000 0.821 145 A HN 0.364 nan 8.150 nan 0.000 0.443 146 V N 0.174 120.112 119.914 0.040 0.000 2.233 146 V HA -0.379 3.741 4.120 0.001 0.000 0.247 146 V C 2.610 178.724 176.094 0.033 0.000 1.050 146 V CA 2.376 64.694 62.300 0.029 0.000 1.010 146 V CB -1.332 30.493 31.823 0.003 0.000 0.637 146 V HN 0.637 nan 8.190 nan 0.000 0.444 147 Q N 0.088 119.900 119.800 0.020 0.000 2.096 147 Q HA -0.279 4.062 4.340 0.001 0.000 0.208 147 Q C 2.401 178.420 176.000 0.031 0.000 0.993 147 Q CA 2.231 58.045 55.803 0.019 0.000 0.862 147 Q CB -0.550 28.194 28.738 0.009 0.000 0.915 147 Q HN 0.699 nan 8.270 nan 0.000 0.416 148 A N 0.922 123.767 122.820 0.042 0.000 1.877 148 A HA -0.210 4.110 4.320 0.001 0.000 0.216 148 A C 2.006 179.624 177.584 0.057 0.000 1.186 148 A CA 1.379 53.442 52.037 0.044 0.000 0.620 148 A CB -0.584 18.443 19.000 0.045 0.000 0.822 148 A HN 0.234 nan 8.150 nan 0.000 0.443 149 R N -0.681 119.871 120.500 0.087 0.000 2.159 149 R HA -0.253 4.087 4.340 0.001 0.000 0.252 149 R C 2.455 178.793 176.300 0.063 0.000 1.144 149 R CA 2.351 58.508 56.100 0.095 0.000 0.961 149 R CB -0.275 30.085 30.300 0.101 0.000 0.877 149 R HN 0.716 nan 8.270 nan 0.000 0.444 150 Q N -1.088 118.740 119.800 0.047 0.000 2.123 150 Q HA -0.081 4.260 4.340 0.001 0.000 0.196 150 Q C 2.179 178.196 176.000 0.028 0.000 0.958 150 Q CA 0.617 56.441 55.803 0.035 0.000 0.841 150 Q CB -0.031 28.723 28.738 0.027 0.000 0.915 150 Q HN 0.248 nan 8.270 nan 0.000 0.455 151 R N 1.163 121.679 120.500 0.026 0.000 2.117 151 R HA -0.148 4.192 4.340 0.001 0.000 0.243 151 R C 2.192 178.505 176.300 0.022 0.000 1.143 151 R CA 1.562 57.674 56.100 0.020 0.000 0.968 151 R CB -0.202 30.109 30.300 0.018 0.000 0.863 151 R HN 0.394 nan 8.270 nan 0.000 0.444 152 I N -3.913 116.674 120.570 0.028 0.000 3.883 152 I HA 0.364 4.535 4.170 0.001 0.000 0.326 152 I C 0.716 176.851 176.117 0.031 0.000 1.283 152 I CA 0.480 61.796 61.300 0.028 0.000 1.161 152 I CB 0.556 38.574 38.000 0.030 0.000 1.012 152 I HN 0.199 nan 8.210 nan 0.000 0.421 153 G N 1.908 110.728 108.800 0.033 0.000 2.198 153 G HA2 -0.289 3.671 3.960 0.001 0.000 0.257 153 G HA3 -0.289 3.671 3.960 0.001 0.000 0.257 153 G C 0.189 175.114 174.900 0.042 0.000 1.042 153 G CA 0.511 45.631 45.100 0.033 0.000 0.791 153 G HN 0.565 nan 8.290 nan 0.000 0.502 154 S N -0.900 114.832 115.700 0.054 0.000 2.586 154 S HA 0.490 4.960 4.470 0.001 0.000 0.274 154 S C 0.878 175.521 174.600 0.071 0.000 1.281 154 S CA -0.254 57.987 58.200 0.068 0.000 1.035 154 S CB 0.804 64.060 63.200 0.093 0.000 0.962 154 S HN 0.195 nan 8.310 nan 0.000 0.512 155 D N 2.485 122.928 120.400 0.071 0.000 2.328 155 D HA 0.166 4.806 4.640 0.001 0.000 0.221 155 D C 0.548 176.898 176.300 0.084 0.000 1.072 155 D CA -0.006 54.035 54.000 0.067 0.000 0.850 155 D CB -0.139 40.694 40.800 0.054 0.000 0.922 155 D HN 0.539 nan 8.370 nan 0.000 0.516 156 I N 1.253 121.896 120.570 0.122 0.000 2.815 156 I HA -0.126 4.044 4.170 0.001 0.000 0.291 156 I C -0.142 176.045 176.117 0.115 0.000 1.209 156 I CA 0.020 61.422 61.300 0.170 0.000 1.431 156 I CB 0.751 38.935 38.000 0.307 0.000 1.351 156 I HN -0.336 nan 8.210 nan 0.000 0.585 157 V N 8.271 128.231 119.914 0.077 0.000 2.488 157 V HA 0.116 4.236 4.120 0.001 0.000 0.277 157 V C 0.088 176.082 176.094 -0.165 0.000 1.046 157 V CA -0.502 61.793 62.300 -0.009 0.000 0.986 157 V CB 1.105 32.929 31.823 0.002 0.000 0.989 157 V HN 0.436 nan 8.190 nan 0.000 0.475 158 V N 7.182 126.968 119.914 -0.213 0.000 2.406 158 V HA 0.386 4.506 4.120 0.001 0.000 0.272 158 V C 0.083 176.057 176.094 -0.200 0.000 1.043 158 V CA -0.187 61.875 62.300 -0.398 0.000 0.915 158 V CB 1.089 32.748 31.823 -0.272 0.000 0.988 158 V HN 0.639 nan 8.190 nan 0.000 0.466 159 I N 4.600 125.051 120.570 -0.198 0.000 2.354 159 I HA 0.528 4.699 4.170 0.001 0.000 0.286 159 I C 0.597 176.753 176.117 0.065 0.000 1.007 159 I CA -0.487 60.802 61.300 -0.017 0.000 1.167 159 I CB 1.505 39.561 38.000 0.093 0.000 1.320 159 I HN 0.634 nan 8.210 nan 0.000 0.458 160 A N 7.382 130.260 122.820 0.097 0.000 2.396 160 A HA 0.431 4.751 4.320 0.001 0.000 0.279 160 A C 0.091 177.784 177.584 0.182 0.000 1.165 160 A CA -0.213 51.929 52.037 0.176 0.000 0.824 160 A CB 0.227 19.388 19.000 0.269 0.000 1.100 160 A HN 0.833 nan 8.150 nan 0.000 0.516 161 R N 1.721 122.287 120.500 0.110 0.000 2.604 161 R HA 0.628 4.968 4.340 0.001 0.000 0.287 161 R C -0.740 175.462 176.300 -0.162 0.000 0.970 161 R CA -0.172 55.815 56.100 -0.188 0.000 0.946 161 R CB 1.529 31.461 30.300 -0.612 0.000 1.127 161 R HN 0.639 nan 8.270 nan 0.000 0.473 162 T N 0.760 115.176 114.554 -0.230 0.000 2.876 162 T HA 0.268 4.618 4.350 0.001 0.000 0.289 162 T C -0.592 173.943 174.700 -0.274 0.000 1.014 162 T CA -0.659 61.254 62.100 -0.311 0.000 0.986 162 T CB 1.360 70.055 68.868 -0.289 0.000 1.021 162 T HN 0.651 nan 8.240 nan 0.000 0.458 163 D N 2.097 122.323 120.400 -0.290 0.000 2.431 163 D HA 0.079 4.719 4.640 0.001 0.000 0.213 163 D C 1.765 177.949 176.300 -0.195 0.000 1.130 163 D CA 0.196 54.062 54.000 -0.224 0.000 0.834 163 D CB 0.598 41.275 40.800 -0.206 0.000 0.985 163 D HN 0.644 nan 8.370 nan 0.000 0.504 164 S N 0.295 115.852 115.700 -0.238 0.000 2.507 164 S HA -0.125 4.346 4.470 0.001 0.000 0.235 164 S C 1.932 176.475 174.600 -0.095 0.000 0.988 164 S CA 0.139 58.197 58.200 -0.238 0.000 0.944 164 S CB -0.086 62.910 63.200 -0.341 0.000 0.762 164 S HN 0.166 nan 8.310 nan 0.000 0.526 165 L N 2.593 123.776 121.223 -0.068 0.000 2.017 165 L HA -0.154 4.187 4.340 0.001 0.000 0.208 165 L C 2.742 179.632 176.870 0.033 0.000 1.073 165 L CA 2.472 57.312 54.840 -0.001 0.000 0.745 165 L CB -1.118 40.951 42.059 0.016 0.000 0.894 165 L HN 0.641 nan 8.230 nan 0.000 0.432 166 Q N -1.627 118.181 119.800 0.012 0.000 2.119 166 Q HA -0.143 4.198 4.340 0.001 0.000 0.201 166 Q C 1.638 177.670 176.000 0.054 0.000 0.972 166 Q CA 2.276 58.096 55.803 0.029 0.000 0.847 166 Q CB -0.790 27.953 28.738 0.009 0.000 0.903 166 Q HN 0.594 nan 8.270 nan 0.000 0.433 167 T N -2.474 112.131 114.554 0.084 0.000 2.983 167 T HA 0.055 4.405 4.350 0.001 0.000 0.250 167 T C 1.066 175.894 174.700 0.214 0.000 1.037 167 T CA 0.947 63.139 62.100 0.155 0.000 1.142 167 T CB -0.232 68.767 68.868 0.219 0.000 0.876 167 T HN 0.352 nan 8.240 nan 0.000 0.455 168 H N 1.361 120.417 119.070 -0.024 0.000 2.654 168 H HA 0.537 5.094 4.556 0.001 0.000 0.264 168 H C 1.367 176.693 175.328 -0.003 0.000 0.954 168 H CA 0.023 56.060 56.048 -0.019 0.000 1.199 168 H CB 0.104 29.845 29.762 -0.036 0.000 1.446 168 H HN 0.727 nan 8.280 nan 0.000 0.516 169 G N -0.327 108.547 108.800 0.123 0.000 2.712 169 G HA2 -0.321 3.640 3.960 0.001 0.000 0.686 169 G HA3 -0.321 3.640 3.960 0.001 0.000 0.686 169 G C 0.429 175.388 174.900 0.099 0.000 1.321 169 G CA -0.090 45.074 45.100 0.107 0.000 0.813 169 G HN 0.270 nan 8.290 nan 0.000 0.599 170 Y N 0.672 120.994 120.300 0.036 0.000 2.073 170 Y HA -0.303 4.249 4.550 0.002 0.000 0.270 170 Y C 2.779 178.701 175.900 0.036 0.000 1.226 170 Y CA 3.219 61.340 58.100 0.034 0.000 1.117 170 Y CB 0.127 38.606 38.460 0.032 0.000 0.939 170 Y HN 0.663 nan 8.280 nan 0.000 0.504 171 E N -0.637 119.572 120.200 0.017 0.000 2.086 171 E HA -0.169 4.181 4.350 0.001 0.000 0.190 171 E C 2.082 178.642 176.600 -0.065 0.000 0.975 171 E CA 1.098 57.481 56.400 -0.029 0.000 0.813 171 E CB -0.454 29.299 29.700 0.087 0.000 0.768 171 E HN 0.500 nan 8.360 nan 0.000 0.457 172 E N 1.619 121.811 120.200 -0.012 0.000 2.130 172 E HA -0.157 4.193 4.350 0.001 0.000 0.196 172 E C 2.076 178.632 176.600 -0.073 0.000 0.998 172 E CA 1.383 57.781 56.400 -0.004 0.000 0.806 172 E CB -0.215 29.534 29.700 0.081 0.000 0.738 172 E HN -0.018 nan 8.360 nan 0.000 0.459 173 S N -0.962 114.658 115.700 -0.134 0.000 2.351 173 S HA -0.161 4.310 4.470 0.001 0.000 0.220 173 S C 1.977 176.480 174.600 -0.161 0.000 1.035 173 S CA 1.344 59.440 58.200 -0.174 0.000 1.031 173 S CB -0.523 62.542 63.200 -0.225 0.000 0.928 173 S HN 0.218 nan 8.310 nan 0.000 0.433 174 V N 2.201 121.957 119.914 -0.263 0.000 2.250 174 V HA -0.313 3.807 4.120 0.001 0.000 0.250 174 V C 2.625 178.676 176.094 -0.071 0.000 1.060 174 V CA 1.995 64.186 62.300 -0.181 0.000 1.030 174 V CB -1.329 30.323 31.823 -0.285 0.000 0.643 174 V HN 0.576 nan 8.190 nan 0.000 0.445 175 A N -0.273 122.507 122.820 -0.067 0.000 1.927 175 A HA -0.303 4.017 4.320 0.001 0.000 0.220 175 A C 2.352 179.934 177.584 -0.003 0.000 1.185 175 A CA 2.343 54.363 52.037 -0.027 0.000 0.639 175 A CB -0.568 18.422 19.000 -0.016 0.000 0.820 175 A HN 0.569 nan 8.150 nan 0.000 0.451 176 R N -0.876 119.624 120.500 0.001 0.000 2.092 176 R HA 0.035 4.375 4.340 0.001 0.000 0.231 176 R C 2.117 178.508 176.300 0.151 0.000 1.119 176 R CA 1.243 57.385 56.100 0.070 0.000 0.970 176 R CB -0.442 29.848 30.300 -0.016 0.000 0.864 176 R HN 0.514 nan 8.270 nan 0.000 0.440 177 L N 0.261 121.552 121.223 0.114 0.000 2.027 177 L HA -0.161 4.180 4.340 0.001 0.000 0.206 177 L C 2.554 179.472 176.870 0.080 0.000 1.074 177 L CA 1.448 56.409 54.840 0.202 0.000 0.745 177 L CB -0.308 41.885 42.059 0.223 0.000 0.898 177 L HN 0.160 nan 8.230 nan 0.000 0.433 178 R N -0.215 120.275 120.500 -0.017 0.000 2.096 178 R HA -0.115 4.226 4.340 0.001 0.000 0.235 178 R C 2.364 178.571 176.300 -0.156 0.000 1.127 178 R CA 1.171 57.181 56.100 -0.150 0.000 0.968 178 R CB -0.466 29.772 30.300 -0.104 0.000 0.861 178 R HN 0.334 nan 8.270 nan 0.000 0.440 179 A N 1.138 123.920 122.820 -0.063 0.000 1.978 179 A HA -0.117 4.204 4.320 0.001 0.000 0.220 179 A C 2.254 179.786 177.584 -0.086 0.000 1.170 179 A CA 1.781 53.786 52.037 -0.053 0.000 0.636 179 A CB -0.393 18.612 19.000 0.008 0.000 0.810 179 A HN 0.406 nan 8.150 nan 0.000 0.448 180 A N -1.077 121.704 122.820 -0.065 0.000 1.984 180 A HA 0.074 4.394 4.320 0.001 0.000 0.214 180 A C 2.174 179.687 177.584 -0.119 0.000 1.173 180 A CA 0.958 52.943 52.037 -0.086 0.000 0.673 180 A CB -0.370 18.639 19.000 0.015 0.000 0.830 180 A HN 0.461 nan 8.150 nan 0.000 0.453 181 R N 0.119 120.428 120.500 -0.319 0.000 2.081 181 R HA -0.168 4.173 4.340 0.001 0.000 0.235 181 R C 0.850 176.922 176.300 -0.379 0.000 1.131 181 R CA 1.868 57.564 56.100 -0.673 0.000 0.960 181 R CB -0.277 29.197 30.300 -1.377 0.000 0.856 181 R HN 0.382 nan 8.270 nan 0.000 0.436 182 D N -0.238 119.993 120.400 -0.281 0.000 2.310 182 D HA -0.069 4.572 4.640 0.001 0.000 0.212 182 D C 1.048 177.268 176.300 -0.134 0.000 0.965 182 D CA 1.039 54.926 54.000 -0.188 0.000 0.879 182 D CB 0.127 40.841 40.800 -0.145 0.000 0.921 182 D HN 0.321 nan 8.370 nan 0.000 0.510 183 A N -0.620 122.123 122.820 -0.128 0.000 2.307 183 A HA 0.507 4.827 4.320 0.001 0.000 0.218 183 A C 1.610 179.152 177.584 -0.070 0.000 1.228 183 A CA 0.687 52.667 52.037 -0.095 0.000 0.857 183 A CB 0.019 18.953 19.000 -0.110 0.000 0.897 183 A HN 0.190 nan 8.150 nan 0.000 0.495 184 G N -1.884 106.876 108.800 -0.066 0.000 2.148 184 G HA2 0.157 4.117 3.960 0.001 0.000 0.203 184 G HA3 0.157 4.117 3.960 0.001 0.000 0.203 184 G C 0.373 175.299 174.900 0.043 0.000 0.993 184 G CA 0.073 45.163 45.100 -0.017 0.000 0.661 184 G HN 1.489 nan 8.290 nan 0.000 0.518 185 A N 0.059 122.932 122.820 0.089 0.000 2.407 185 A HA 0.572 4.892 4.320 0.001 0.000 0.248 185 A C 1.143 178.958 177.584 0.385 0.000 1.082 185 A CA 0.693 52.852 52.037 0.203 0.000 0.785 185 A CB 0.373 19.557 19.000 0.306 0.000 1.020 185 A HN 0.187 nan 8.150 nan 0.000 0.489 186 D N 0.036 120.568 120.400 0.219 0.000 2.271 186 D HA 0.133 4.773 4.640 0.001 0.000 0.206 186 D C -0.099 176.168 176.300 -0.055 0.000 0.967 186 D CA 1.215 55.316 54.000 0.169 0.000 0.867 186 D CB 0.396 41.221 40.800 0.042 0.000 0.960 186 D HN 0.219 nan 8.370 nan 0.000 0.509 187 V N 0.030 119.780 119.914 -0.274 0.000 2.851 187 V HA 0.507 4.628 4.120 0.001 0.000 0.307 187 V C 0.173 175.765 176.094 -0.836 0.000 1.129 187 V CA -1.186 60.703 62.300 -0.685 0.000 0.932 187 V CB 2.128 33.753 31.823 -0.329 0.000 1.024 187 V HN 0.044 nan 8.190 nan 0.000 0.426 188 G N 1.880 109.905 108.800 -1.291 0.000 2.400 188 G HA2 0.652 4.613 3.960 0.001 0.000 0.301 188 G HA3 0.652 4.613 3.960 0.001 0.000 0.301 188 G C -1.142 173.672 174.900 -0.142 0.000 1.154 188 G CA -0.322 44.416 45.100 -0.605 0.000 0.852 188 G HN 0.744 nan 8.290 nan 0.000 0.511 189 F N 3.361 123.225 119.950 -0.143 0.000 3.090 189 F HA 0.351 4.879 4.527 0.003 0.000 0.381 189 F C -0.585 175.166 175.800 -0.082 0.000 1.231 189 F CA -1.035 56.886 58.000 -0.132 0.000 1.177 189 F CB 0.988 39.877 39.000 -0.185 0.000 1.598 189 F HN 0.264 nan 8.300 nan 0.000 0.589 190 L N 5.564 126.980 121.223 0.323 0.000 2.375 190 L HA 0.183 4.523 4.340 0.001 0.000 0.276 190 L C 0.287 177.274 176.870 0.196 0.000 1.162 190 L CA -0.268 54.682 54.840 0.184 0.000 0.991 190 L CB 0.049 42.189 42.059 0.136 0.000 1.315 190 L HN 0.622 nan 8.230 nan 0.000 0.431 191 E N 3.258 123.527 120.200 0.115 0.000 2.534 191 E HA 0.004 4.355 4.350 0.001 0.000 0.264 191 E C 1.104 177.682 176.600 -0.037 0.000 0.981 191 E CA 0.899 57.332 56.400 0.055 0.000 0.948 191 E CB 0.570 30.155 29.700 -0.192 0.000 0.934 191 E HN 0.674 nan 8.360 nan 0.000 0.459 192 G N 4.739 113.486 108.800 -0.087 0.000 2.422 192 G HA2 -0.309 3.652 3.960 0.001 0.000 0.301 192 G HA3 -0.309 3.652 3.960 0.001 0.000 0.301 192 G C 0.339 175.259 174.900 0.033 0.000 0.981 192 G CA 0.463 45.513 45.100 -0.083 0.000 0.994 192 G HN 0.639 nan 8.290 nan 0.000 0.514 193 I N -0.042 120.573 120.570 0.075 0.000 3.087 193 I HA -0.075 4.096 4.170 0.001 0.000 0.318 193 I C 1.974 178.150 176.117 0.099 0.000 1.209 193 I CA 1.632 62.998 61.300 0.109 0.000 1.460 193 I CB 0.411 38.488 38.000 0.128 0.000 1.306 193 I HN 0.418 nan 8.210 nan 0.000 0.560 194 T N -0.240 114.372 114.554 0.097 0.000 2.990 194 T HA 0.187 4.538 4.350 0.001 0.000 0.250 194 T C 0.398 175.136 174.700 0.063 0.000 1.041 194 T CA 0.274 62.422 62.100 0.080 0.000 1.010 194 T CB 0.172 69.084 68.868 0.074 0.000 1.003 194 T HN 0.692 nan 8.240 nan 0.000 0.499 195 S N 0.536 116.271 115.700 0.059 0.000 2.556 195 S HA 0.472 4.943 4.470 0.001 0.000 0.271 195 S C 0.541 175.171 174.600 0.051 0.000 1.135 195 S CA -1.171 57.054 58.200 0.043 0.000 0.858 195 S CB 2.012 65.225 63.200 0.022 0.000 1.114 195 S HN 0.269 nan 8.310 nan 0.000 0.468 196 R N 1.157 121.684 120.500 0.045 0.000 2.193 196 R HA -0.072 4.268 4.340 0.001 0.000 0.229 196 R C 1.600 177.929 176.300 0.049 0.000 1.110 196 R CA 1.724 57.858 56.100 0.056 0.000 0.988 196 R CB -0.665 29.662 30.300 0.045 0.000 0.871 196 R HN 0.903 nan 8.270 nan 0.000 0.458 197 E N 0.894 121.107 120.200 0.021 0.000 2.318 197 E HA -0.079 4.271 4.350 0.001 0.000 0.193 197 E C 2.044 178.629 176.600 -0.025 0.000 0.998 197 E CA 0.324 56.722 56.400 -0.003 0.000 0.859 197 E CB -0.151 29.536 29.700 -0.022 0.000 0.812 197 E HN 0.254 nan 8.360 nan 0.000 0.492 198 M N 1.407 120.994 119.600 -0.021 0.000 2.067 198 M HA -0.149 4.332 4.480 0.001 0.000 0.260 198 M C 2.365 178.717 176.300 0.088 0.000 1.069 198 M CA 1.921 57.205 55.300 -0.027 0.000 1.117 198 M CB -0.248 32.371 32.600 0.032 0.000 1.334 198 M HN 0.296 nan 8.290 nan 0.000 0.407 199 A N 1.179 124.081 122.820 0.137 0.000 1.893 199 A HA -0.310 4.011 4.320 0.001 0.000 0.222 199 A C 2.058 179.706 177.584 0.107 0.000 1.309 199 A CA 2.684 54.859 52.037 0.231 0.000 0.681 199 A CB -1.082 18.067 19.000 0.249 0.000 0.842 199 A HN 0.674 nan 8.150 nan 0.000 0.468 200 R N -1.616 118.915 120.500 0.052 0.000 2.148 200 R HA -0.085 4.256 4.340 0.001 0.000 0.223 200 R C 2.381 178.671 176.300 -0.016 0.000 1.088 200 R CA 1.201 57.295 56.100 -0.010 0.000 0.985 200 R CB -0.234 30.064 30.300 -0.003 0.000 0.880 200 R HN 0.647 nan 8.270 nan 0.000 0.451 201 Q N 1.090 120.888 119.800 -0.002 0.000 2.119 201 Q HA -0.080 4.261 4.340 0.001 0.000 0.201 201 Q C 1.953 178.013 176.000 0.099 0.000 0.972 201 Q CA 1.278 57.084 55.803 0.004 0.000 0.847 201 Q CB -0.272 28.398 28.738 -0.112 0.000 0.903 201 Q HN 0.161 nan 8.270 nan 0.000 0.433 202 V N -0.233 119.772 119.914 0.152 0.000 2.548 202 V HA -0.112 4.008 4.120 0.001 0.000 0.249 202 V C 1.928 178.047 176.094 0.041 0.000 1.055 202 V CA 1.217 63.630 62.300 0.189 0.000 1.065 202 V CB -0.191 31.767 31.823 0.224 0.000 0.681 202 V HN 0.429 nan 8.190 nan 0.000 0.462 203 I N 0.289 120.815 120.570 -0.073 0.000 2.439 203 I HA -0.225 3.945 4.170 0.001 0.000 0.251 203 I C 2.529 178.604 176.117 -0.071 0.000 1.139 203 I CA 1.780 62.975 61.300 -0.177 0.000 1.438 203 I CB -0.125 37.666 38.000 -0.349 0.000 1.085 203 I HN 0.514 nan 8.210 nan 0.000 0.427 204 Q N -0.019 119.763 119.800 -0.030 0.000 2.398 204 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 204 Q C 1.223 177.242 176.000 0.032 0.000 0.932 204 Q CA 0.969 56.771 55.803 -0.002 0.000 0.916 204 Q CB -0.006 28.729 28.738 -0.005 0.000 1.024 204 Q HN 0.276 nan 8.270 nan 0.000 0.504 205 D N 0.890 121.328 120.400 0.062 0.000 2.183 205 D HA -0.004 4.637 4.640 0.001 0.000 0.203 205 D C 0.045 176.393 176.300 0.080 0.000 0.969 205 D CA 0.896 54.948 54.000 0.087 0.000 0.842 205 D CB 0.309 41.197 40.800 0.146 0.000 0.957 205 D HN 0.272 nan 8.370 nan 0.000 0.484 206 L N 0.232 121.515 121.223 0.101 0.000 2.784 206 L HA 0.455 4.795 4.340 0.001 0.000 0.241 206 L C 0.046 177.000 176.870 0.140 0.000 1.352 206 L CA -0.528 54.402 54.840 0.150 0.000 0.911 206 L CB 1.144 43.386 42.059 0.304 0.000 1.227 206 L HN -0.224 nan 8.230 nan 0.000 0.501 207 A N -0.138 122.728 122.820 0.077 0.000 2.351 207 A HA 0.671 4.992 4.320 0.001 0.000 0.257 207 A C 1.443 179.078 177.584 0.084 0.000 1.087 207 A CA 0.588 52.658 52.037 0.056 0.000 0.798 207 A CB 0.387 19.402 19.000 0.024 0.000 1.033 207 A HN 0.859 nan 8.150 nan 0.000 0.488 208 G N -0.809 108.038 108.800 0.079 0.000 2.363 208 G HA2 -0.262 3.698 3.960 0.001 0.000 0.238 208 G HA3 -0.262 3.698 3.960 0.001 0.000 0.238 208 G C 0.052 175.063 174.900 0.185 0.000 1.062 208 G CA 0.587 45.746 45.100 0.099 0.000 0.629 208 G HN 1.388 nan 8.290 nan 0.000 0.514 209 W N 4.094 125.383 121.300 -0.018 0.000 2.335 209 W HA 0.681 5.340 4.660 -0.001 0.000 0.307 209 W C -2.235 174.277 176.519 -0.012 0.000 1.117 209 W CA -2.930 54.408 57.345 -0.013 0.000 1.228 209 W CB 0.863 30.316 29.460 -0.011 0.000 1.240 209 W HN 0.047 nan 8.180 nan 0.000 0.468 210 P HA 0.062 nan 4.420 nan 0.000 0.264 210 P C -0.794 176.259 177.300 -0.412 0.000 1.193 210 P CA 0.518 63.471 63.100 -0.246 0.000 0.763 210 P CB 0.467 32.038 31.700 -0.214 0.000 0.810 211 L N 3.154 124.247 121.223 -0.216 0.000 2.346 211 L HA 0.548 4.889 4.340 0.001 0.000 0.274 211 L C 0.023 176.925 176.870 0.054 0.000 1.007 211 L CA -1.059 53.701 54.840 -0.134 0.000 0.818 211 L CB 1.807 43.815 42.059 -0.085 0.000 1.284 211 L HN 0.273 nan 8.230 nan 0.000 0.424 212 L N 3.445 124.616 121.223 -0.087 0.000 2.307 212 L HA 0.533 4.874 4.340 0.001 0.000 0.284 212 L C -1.074 175.540 176.870 -0.428 0.000 1.023 212 L CA -0.738 53.921 54.840 -0.300 0.000 0.810 212 L CB 1.697 43.417 42.059 -0.564 0.000 1.231 212 L HN 0.473 nan 8.230 nan 0.000 0.423 213 L N 5.076 125.875 121.223 -0.706 0.000 2.275 213 L HA 0.427 4.768 4.340 0.001 0.000 0.288 213 L C -0.504 175.888 176.870 -0.797 0.000 1.046 213 L CA 0.046 54.335 54.840 -0.918 0.000 0.805 213 L CB 1.061 42.284 42.059 -1.393 0.000 1.193 213 L HN 0.674 nan 8.230 nan 0.000 0.426 214 N N 5.059 123.363 118.700 -0.659 0.000 2.558 214 N HA 0.176 4.917 4.740 0.001 0.000 0.233 214 N C -0.607 174.682 175.510 -0.369 0.000 1.038 214 N CA -0.315 52.395 53.050 -0.566 0.000 0.934 214 N CB 0.527 38.784 38.487 -0.384 0.000 1.175 214 N HN 0.588 nan 8.380 nan 0.000 0.512 215 M N 5.060 124.383 119.600 -0.461 0.000 3.396 215 M HA 0.273 4.753 4.480 0.001 0.000 0.255 215 M C -1.356 174.874 176.300 -0.116 0.000 1.398 215 M CA -0.737 54.410 55.300 -0.255 0.000 1.554 215 M CB -0.389 32.072 32.600 -0.232 0.000 1.070 215 M HN 0.085 nan 8.290 nan 0.000 0.587 216 V N 3.308 123.123 119.914 -0.164 0.000 2.461 216 V HA 0.221 4.341 4.120 0.001 0.000 0.275 216 V C 0.461 176.429 176.094 -0.211 0.000 1.047 216 V CA -0.543 61.648 62.300 -0.183 0.000 0.955 216 V CB 0.734 32.373 31.823 -0.307 0.000 0.988 216 V HN 0.569 nan 8.190 nan 0.000 0.471 217 E N 4.031 124.133 120.200 -0.163 0.000 2.319 217 E HA 0.328 4.678 4.350 0.001 0.000 0.268 217 E C 0.137 176.528 176.600 -0.348 0.000 1.050 217 E CA -0.566 55.601 56.400 -0.389 0.000 0.878 217 E CB 0.332 29.660 29.700 -0.619 0.000 1.066 217 E HN 0.789 nan 8.360 nan 0.000 0.406 218 H N -0.129 118.935 119.070 -0.010 0.000 2.820 218 H HA -0.187 4.370 4.556 0.001 0.000 0.295 218 H C 0.479 175.803 175.328 -0.007 0.000 1.187 218 H CA 0.757 56.804 56.048 -0.002 0.000 1.144 218 H CB -1.799 27.966 29.762 0.005 0.000 1.354 218 H HN 0.759 nan 8.280 nan 0.000 0.395 219 G N -0.538 108.273 108.800 0.018 0.000 3.157 219 G HA2 0.496 4.457 3.960 0.001 0.000 0.206 219 G HA3 0.496 4.457 3.960 0.001 0.000 0.206 219 G C 1.189 176.161 174.900 0.120 0.000 1.903 219 G CA 0.328 45.463 45.100 0.057 0.000 0.771 219 G HN 0.368 nan 8.290 nan 0.000 0.750 220 A N -0.901 122.063 122.820 0.240 0.000 2.115 220 A HA 0.431 4.751 4.320 0.001 0.000 0.211 220 A C 0.973 178.655 177.584 0.163 0.000 1.169 220 A CA 0.996 53.173 52.037 0.235 0.000 0.787 220 A CB -0.021 19.162 19.000 0.305 0.000 0.858 220 A HN 0.355 nan 8.150 nan 0.000 0.474 221 T N 3.107 117.747 114.554 0.144 0.000 2.771 221 T HA 0.492 4.842 4.350 0.001 0.000 0.281 221 T C -2.728 171.991 174.700 0.032 0.000 0.982 221 T CA -1.198 60.957 62.100 0.090 0.000 0.978 221 T CB 1.615 70.543 68.868 0.100 0.000 0.930 221 T HN 0.173 nan 8.240 nan 0.000 0.447 222 P HA 0.133 nan 4.420 nan 0.000 0.269 222 P C -0.360 176.939 177.300 -0.000 0.000 1.215 222 P CA -0.391 62.723 63.100 0.024 0.000 0.780 222 P CB 0.484 32.203 31.700 0.032 0.000 0.898 223 S N 1.843 117.542 115.700 -0.002 0.000 2.457 223 S HA 0.194 4.665 4.470 0.001 0.000 0.294 223 S C 0.491 175.097 174.600 0.010 0.000 1.201 223 S CA -0.020 58.174 58.200 -0.010 0.000 1.112 223 S CB -1.046 62.151 63.200 -0.005 0.000 1.018 223 S HN 0.235 nan 8.310 nan 0.000 0.511 224 I N 3.040 123.614 120.570 0.007 0.000 2.474 224 I HA 0.320 4.491 4.170 0.001 0.000 0.294 224 I C 0.541 176.690 176.117 0.054 0.000 1.005 224 I CA -0.516 60.793 61.300 0.016 0.000 1.113 224 I CB 2.044 40.032 38.000 -0.019 0.000 1.289 224 I HN 0.532 nan 8.210 nan 0.000 0.436 225 S N 4.348 120.089 115.700 0.069 0.000 2.672 225 S HA 0.537 5.007 4.470 0.001 0.000 0.276 225 S C 1.128 175.815 174.600 0.146 0.000 1.207 225 S CA -0.062 58.211 58.200 0.121 0.000 1.002 225 S CB 1.756 65.005 63.200 0.081 0.000 0.998 225 S HN 0.729 nan 8.310 nan 0.000 0.542 226 A N 1.914 124.880 122.820 0.244 0.000 1.883 226 A HA 0.093 4.413 4.320 0.001 0.000 0.217 226 A C 2.447 180.084 177.584 0.088 0.000 1.186 226 A CA 2.162 54.385 52.037 0.310 0.000 0.624 226 A CB -1.856 17.406 19.000 0.438 0.000 0.822 226 A HN 1.443 nan 8.150 nan 0.000 0.444 227 A N -0.440 122.407 122.820 0.045 0.000 1.859 227 A HA -0.286 4.035 4.320 0.001 0.000 0.217 227 A C 2.054 179.588 177.584 -0.082 0.000 1.198 227 A CA 2.151 54.159 52.037 -0.048 0.000 0.629 227 A CB -0.817 18.177 19.000 -0.009 0.000 0.830 227 A HN 0.663 nan 8.150 nan 0.000 0.446 228 E N -0.637 119.554 120.200 -0.015 0.000 2.085 228 E HA -0.124 4.226 4.350 0.001 0.000 0.194 228 E C 2.174 178.787 176.600 0.022 0.000 0.994 228 E CA 1.055 57.456 56.400 0.001 0.000 0.801 228 E CB -0.251 29.465 29.700 0.027 0.000 0.743 228 E HN 0.578 nan 8.360 nan 0.000 0.453 229 A N 1.389 124.235 122.820 0.042 0.000 1.873 229 A HA -0.209 4.111 4.320 0.001 0.000 0.215 229 A C 2.092 179.725 177.584 0.082 0.000 1.186 229 A CA 1.586 53.714 52.037 0.151 0.000 0.616 229 A CB -0.478 18.602 19.000 0.133 0.000 0.823 229 A HN 0.133 nan 8.150 nan 0.000 0.442 230 K N -0.159 120.002 120.400 -0.398 0.000 2.001 230 K HA -0.287 4.033 4.320 0.001 0.000 0.214 230 K C 2.101 178.530 176.600 -0.286 0.000 1.050 230 K CA 2.201 57.982 56.287 -0.844 0.000 0.934 230 K CB -0.244 31.486 32.500 -1.283 0.000 0.718 230 K HN 0.510 nan 8.250 nan 0.000 0.443 231 E N 0.758 120.844 120.200 -0.189 0.000 2.086 231 E HA -0.240 4.111 4.350 0.001 0.000 0.200 231 E C 2.041 178.614 176.600 -0.045 0.000 1.012 231 E CA 2.069 58.412 56.400 -0.094 0.000 0.812 231 E CB -0.281 29.382 29.700 -0.062 0.000 0.743 231 E HN 0.335 nan 8.360 nan 0.000 0.453 232 M N -1.213 118.394 119.600 0.012 0.000 2.144 232 M HA -0.075 4.405 4.480 0.001 0.000 0.260 232 M C 1.283 177.535 176.300 -0.081 0.000 1.067 232 M CA 1.960 57.275 55.300 0.025 0.000 1.095 232 M CB 0.041 32.748 32.600 0.179 0.000 1.365 232 M HN 0.470 nan 8.290 nan 0.000 0.406 233 G N -1.093 107.667 108.800 -0.066 0.000 2.147 233 G HA2 -0.163 3.798 3.960 0.001 0.000 0.128 233 G HA3 -0.163 3.798 3.960 0.001 0.000 0.128 233 G C -0.206 174.585 174.900 -0.182 0.000 1.026 233 G CA -0.861 44.164 45.100 -0.125 0.000 0.693 233 G HN 0.280 nan 8.290 nan 0.000 0.499 234 F N 0.422 120.410 119.950 0.063 0.000 2.410 234 F HA 0.556 5.083 4.527 -0.000 0.000 0.334 234 F C 1.837 177.766 175.800 0.215 0.000 1.134 234 F CA -0.469 57.592 58.000 0.102 0.000 1.227 234 F CB 0.802 39.869 39.000 0.112 0.000 1.194 234 F HN -0.135 nan 8.300 nan 0.000 0.571 235 R N 1.619 122.274 120.500 0.258 0.000 2.206 235 R HA 0.340 4.680 4.340 0.001 0.000 0.198 235 R C -0.217 176.006 176.300 -0.129 0.000 0.986 235 R CA 0.562 56.732 56.100 0.117 0.000 1.029 235 R CB 0.071 30.372 30.300 0.001 0.000 0.966 235 R HN 0.509 nan 8.270 nan 0.000 0.487 236 I N 0.667 121.124 120.570 -0.188 0.000 2.607 236 I HA 0.375 4.546 4.170 0.001 0.000 0.290 236 I C -0.938 174.897 176.117 -0.470 0.000 1.129 236 I CA -0.698 60.351 61.300 -0.418 0.000 1.042 236 I CB 3.056 40.857 38.000 -0.332 0.000 1.242 236 I HN -0.175 nan 8.210 nan 0.000 0.421 237 I N 7.241 127.457 120.570 -0.590 0.000 2.433 237 I HA 0.575 4.746 4.170 0.001 0.000 0.292 237 I C -0.787 174.844 176.117 -0.811 0.000 1.001 237 I CA -0.662 60.249 61.300 -0.650 0.000 1.119 237 I CB 1.374 39.092 38.000 -0.469 0.000 1.289 237 I HN 0.559 nan 8.210 nan 0.000 0.438 238 I N 3.404 123.397 120.570 -0.961 0.000 2.846 238 I HA 0.582 4.752 4.170 0.001 0.000 0.307 238 I C -1.673 173.792 176.117 -1.087 0.000 1.053 238 I CA -0.639 60.106 61.300 -0.924 0.000 1.050 238 I CB 2.241 39.698 38.000 -0.905 0.000 1.239 238 I HN 0.436 nan 8.210 nan 0.000 0.439 239 F N 2.206 121.991 119.950 -0.275 0.000 2.809 239 F HA 0.444 4.972 4.527 0.001 0.000 0.369 239 F C -2.126 173.577 175.800 -0.161 0.000 1.225 239 F CA -1.541 56.331 58.000 -0.214 0.000 1.201 239 F CB 0.988 39.898 39.000 -0.150 0.000 1.527 239 F HN 0.260 nan 8.300 nan 0.000 0.565 240 P HA -0.199 nan 4.420 nan 0.000 0.218 240 P C 0.599 177.752 177.300 -0.246 0.000 1.150 240 P CA 1.843 64.829 63.100 -0.191 0.000 0.841 240 P CB -0.028 31.284 31.700 -0.645 0.000 0.784 241 F N -2.921 117.122 119.950 0.154 0.000 2.772 241 F HA 0.410 4.937 4.527 0.000 0.000 0.302 241 F C 1.796 177.648 175.800 0.086 0.000 1.136 241 F CA -0.509 57.554 58.000 0.105 0.000 1.322 241 F CB -0.239 38.796 39.000 0.058 0.000 0.967 241 F HN -0.153 nan 8.300 nan 0.000 0.513 242 A N 0.278 123.214 122.820 0.193 0.000 2.066 242 A HA 0.123 4.443 4.320 0.001 0.000 0.218 242 A C 2.176 179.814 177.584 0.091 0.000 1.157 242 A CA 1.725 53.810 52.037 0.080 0.000 0.670 242 A CB -0.334 18.645 19.000 -0.035 0.000 0.804 242 A HN 0.401 nan 8.150 nan 0.000 0.453 243 A N -0.954 121.966 122.820 0.167 0.000 1.970 243 A HA 0.355 4.675 4.320 0.001 0.000 0.204 243 A C 1.963 179.710 177.584 0.272 0.000 1.325 243 A CA 0.664 52.814 52.037 0.190 0.000 0.767 243 A CB -0.581 18.531 19.000 0.187 0.000 0.949 243 A HN 0.444 nan 8.150 nan 0.000 0.481 244 L N 0.240 121.666 121.223 0.338 0.000 1.956 244 L HA -0.113 4.227 4.340 0.001 0.000 0.216 244 L C 2.497 179.407 176.870 0.068 0.000 1.073 244 L CA 2.246 57.190 54.840 0.174 0.000 0.762 244 L CB -0.708 41.423 42.059 0.121 0.000 0.889 244 L HN 0.381 nan 8.230 nan 0.000 0.433 245 G N -0.454 108.394 108.800 0.079 0.000 2.491 245 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 245 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 245 G C -0.740 174.176 174.900 0.028 0.000 1.180 245 G CA 1.033 46.139 45.100 0.010 0.000 0.774 245 G HN 0.404 nan 8.290 nan 0.000 0.562 246 P HA 0.011 nan 4.420 nan 0.000 0.219 246 P C 2.037 179.366 177.300 0.048 0.000 1.146 246 P CA 1.725 64.854 63.100 0.047 0.000 0.808 246 P CB -0.078 31.653 31.700 0.053 0.000 0.779 247 A N -0.492 122.372 122.820 0.073 0.000 1.855 247 A HA -0.134 4.187 4.320 0.001 0.000 0.215 247 A C 2.290 179.897 177.584 0.040 0.000 1.191 247 A CA 1.691 53.775 52.037 0.079 0.000 0.613 247 A CB -1.671 17.422 19.000 0.156 0.000 0.829 247 A HN -0.016 nan 8.150 nan 0.000 0.442 248 V N 0.215 120.135 119.914 0.011 0.000 2.233 248 V HA -0.371 3.749 4.120 0.001 0.000 0.252 248 V C 3.039 179.127 176.094 -0.009 0.000 1.063 248 V CA 2.462 64.751 62.300 -0.018 0.000 1.032 248 V CB -1.456 30.334 31.823 -0.055 0.000 0.645 248 V HN 0.631 nan 8.190 nan 0.000 0.446 249 A N -0.447 122.370 122.820 -0.005 0.000 1.930 249 A HA -0.011 4.309 4.320 0.001 0.000 0.217 249 A C 2.365 179.950 177.584 0.002 0.000 1.175 249 A CA 1.994 54.029 52.037 -0.004 0.000 0.627 249 A CB -0.694 18.305 19.000 -0.001 0.000 0.815 249 A HN 0.630 nan 8.150 nan 0.000 0.443 250 A N -0.798 122.028 122.820 0.010 0.000 1.929 250 A HA -0.002 4.319 4.320 0.001 0.000 0.216 250 A C 2.211 179.801 177.584 0.010 0.000 1.176 250 A CA 1.583 53.627 52.037 0.011 0.000 0.628 250 A CB -0.432 18.579 19.000 0.019 0.000 0.816 250 A HN 0.511 nan 8.150 nan 0.000 0.444 251 M N -1.425 118.182 119.600 0.011 0.000 2.236 251 M HA -0.047 4.434 4.480 0.001 0.000 0.266 251 M C 2.357 178.659 176.300 0.003 0.000 1.070 251 M CA 1.242 56.548 55.300 0.010 0.000 1.137 251 M CB -0.225 32.384 32.600 0.015 0.000 1.378 251 M HN 0.503 nan 8.290 nan 0.000 0.426 252 R N 0.748 121.248 120.500 -0.001 0.000 2.080 252 R HA -0.187 4.153 4.340 0.001 0.000 0.236 252 R C 1.989 178.287 176.300 -0.003 0.000 1.137 252 R CA 1.658 57.755 56.100 -0.005 0.000 0.943 252 R CB -0.292 30.002 30.300 -0.010 0.000 0.846 252 R HN 0.311 nan 8.270 nan 0.000 0.431 253 E N -0.178 120.020 120.200 -0.002 0.000 2.204 253 E HA -0.135 4.215 4.350 0.001 0.000 0.194 253 E C 1.585 178.185 176.600 -0.001 0.000 0.989 253 E CA 1.120 57.519 56.400 -0.002 0.000 0.824 253 E CB 0.089 29.788 29.700 -0.002 0.000 0.756 253 E HN 0.505 nan 8.360 nan 0.000 0.477 254 A N 0.315 123.135 122.820 0.000 0.000 2.021 254 A HA -0.044 4.277 4.320 0.001 0.000 0.216 254 A C 2.033 179.618 177.584 0.001 0.000 1.163 254 A CA 0.553 52.590 52.037 0.001 0.000 0.676 254 A CB -0.127 18.874 19.000 0.002 0.000 0.818 254 A HN 0.145 nan 8.150 nan 0.000 0.453 255 M N 0.209 119.809 119.600 0.001 0.000 2.319 255 M HA -0.052 4.429 4.480 0.001 0.000 0.265 255 M C 1.578 177.878 176.300 -0.001 0.000 1.068 255 M CA 0.974 56.274 55.300 0.001 0.000 1.118 255 M CB -1.010 31.590 32.600 0.001 0.000 1.395 255 M HN 0.480 nan 8.290 nan 0.000 0.435 256 E N 0.106 120.305 120.200 -0.002 0.000 2.112 256 E HA -0.146 4.204 4.350 0.001 0.000 0.190 256 E C 1.928 178.527 176.600 -0.002 0.000 0.979 256 E CA 0.785 57.183 56.400 -0.002 0.000 0.814 256 E CB -0.220 29.478 29.700 -0.003 0.000 0.762 256 E HN 0.536 nan 8.360 nan 0.000 0.460 257 K N 1.097 121.496 120.400 -0.002 0.000 2.116 257 K HA -0.067 4.253 4.320 0.001 0.000 0.203 257 K C 2.245 178.844 176.600 -0.002 0.000 1.052 257 K CA 0.286 56.572 56.287 -0.002 0.000 0.952 257 K CB 0.009 32.508 32.500 -0.002 0.000 0.729 257 K HN -0.002 nan 8.250 nan 0.000 0.446 258 L N 1.794 123.016 121.223 -0.001 0.000 2.127 258 L HA -0.149 4.192 4.340 0.001 0.000 0.211 258 L C 2.039 178.908 176.870 -0.000 0.000 1.089 258 L CA 1.691 56.530 54.840 -0.001 0.000 0.757 258 L CB -0.387 41.672 42.059 0.000 0.000 0.899 258 L HN 0.075 nan 8.230 nan 0.000 0.434 259 K N 0.143 120.543 120.400 -0.001 0.000 1.965 259 K HA -0.144 4.177 4.320 0.001 0.000 0.214 259 K C 2.208 178.808 176.600 -0.001 0.000 1.046 259 K CA 1.859 58.146 56.287 -0.000 0.000 0.944 259 K CB -0.333 32.166 32.500 -0.001 0.000 0.726 259 K HN 0.382 nan 8.250 nan 0.000 0.441 260 R N 0.754 121.253 120.500 -0.001 0.000 2.096 260 R HA -0.127 4.214 4.340 0.001 0.000 0.229 260 R C 1.924 178.223 176.300 -0.001 0.000 1.134 260 R CA 1.816 57.915 56.100 -0.001 0.000 0.917 260 R CB -0.518 29.781 30.300 -0.002 0.000 0.832 260 R HN 0.241 nan 8.270 nan 0.000 0.430 261 D N -0.893 119.506 120.400 -0.002 0.000 2.312 261 D HA 0.001 4.641 4.640 0.001 0.000 0.211 261 D C 1.274 177.573 176.300 -0.001 0.000 0.964 261 D CA 1.255 55.254 54.000 -0.002 0.000 0.877 261 D CB -0.137 40.661 40.800 -0.002 0.000 0.924 261 D HN 0.587 nan 8.370 nan 0.000 0.515 262 G N 0.919 109.718 108.800 -0.001 0.000 2.168 262 G HA2 -0.316 3.644 3.960 0.001 0.000 0.263 262 G HA3 -0.316 3.644 3.960 0.001 0.000 0.263 262 G C 0.324 175.224 174.900 -0.001 0.000 0.977 262 G CA 0.561 45.660 45.100 -0.000 0.000 0.659 262 G HN 0.464 nan 8.290 nan 0.000 0.533 263 I N -0.622 119.947 120.570 -0.002 0.000 2.644 263 I HA 0.465 4.635 4.170 0.001 0.000 0.291 263 I C -1.709 174.406 176.117 -0.003 0.000 1.180 263 I CA -2.397 58.901 61.300 -0.002 0.000 1.040 263 I CB 1.769 39.767 38.000 -0.003 0.000 1.255 263 I HN -0.090 nan 8.210 nan 0.000 0.422 264 P HA -0.020 nan 4.420 nan 0.000 0.214 264 P C 0.680 177.976 177.300 -0.006 0.000 1.163 264 P CA 1.988 65.085 63.100 -0.005 0.000 0.889 264 P CB 0.065 31.761 31.700 -0.007 0.000 0.790 265 G N -1.613 107.182 108.800 -0.008 0.000 2.225 265 G HA2 -0.237 3.723 3.960 0.001 0.000 0.264 265 G HA3 -0.237 3.723 3.960 0.001 0.000 0.264 265 G C -0.173 174.720 174.900 -0.011 0.000 1.060 265 G CA -0.436 44.659 45.100 -0.009 0.000 0.833 265 G HN 0.204 nan 8.290 nan 0.000 0.498 266 L N 0.430 121.645 121.223 -0.014 0.000 2.499 266 L HA 0.287 4.628 4.340 0.001 0.000 0.281 266 L C 1.148 178.006 176.870 -0.019 0.000 1.234 266 L CA 0.671 55.500 54.840 -0.018 0.000 0.839 266 L CB 0.413 42.457 42.059 -0.025 0.000 1.104 266 L HN 0.481 nan 8.230 nan 0.000 0.500 267 D N 1.564 121.952 120.400 -0.019 0.000 2.419 267 D HA 0.153 4.794 4.640 0.001 0.000 0.236 267 D C 1.071 177.357 176.300 -0.024 0.000 1.165 267 D CA 0.682 54.670 54.000 -0.019 0.000 0.882 267 D CB 0.919 41.709 40.800 -0.017 0.000 1.201 267 D HN 0.534 nan 8.370 nan 0.000 0.443 268 K N 2.281 122.668 120.400 -0.021 0.000 2.442 268 K HA -0.178 4.142 4.320 0.001 0.000 0.199 268 K C 1.665 178.248 176.600 -0.028 0.000 1.044 268 K CA 2.162 58.435 56.287 -0.022 0.000 0.941 268 K CB -0.934 31.556 32.500 -0.017 0.000 0.759 268 K HN 0.800 nan 8.250 nan 0.000 0.472 269 E N -0.828 119.354 120.200 -0.030 0.000 2.307 269 E HA 0.048 4.398 4.350 0.001 0.000 0.195 269 E C 0.970 177.540 176.600 -0.050 0.000 0.975 269 E CA -0.167 56.213 56.400 -0.035 0.000 0.878 269 E CB 0.111 29.795 29.700 -0.027 0.000 0.845 269 E HN 0.289 nan 8.360 nan 0.000 0.488 270 M N 3.895 123.464 119.600 -0.052 0.000 3.681 270 M HA 0.020 4.500 4.480 0.001 0.000 0.168 270 M C -0.001 176.239 176.300 -0.100 0.000 1.760 270 M CA 0.698 55.954 55.300 -0.074 0.000 1.794 270 M CB -1.764 30.799 32.600 -0.062 0.000 1.279 270 M HN 0.185 nan 8.290 nan 0.000 0.519 271 T N -1.554 112.933 114.554 -0.112 0.000 2.788 271 T HA 0.325 4.675 4.350 0.001 0.000 0.280 271 T C -1.699 172.857 174.700 -0.240 0.000 0.984 271 T CA -1.505 60.516 62.100 -0.132 0.000 0.972 271 T CB 0.743 69.550 68.868 -0.101 0.000 1.039 271 T HN 0.149 nan 8.240 nan 0.000 0.530 272 P HA -0.096 nan 4.420 nan 0.000 0.215 272 P C 1.603 178.400 177.300 -0.839 0.000 1.153 272 P CA 1.129 63.856 63.100 -0.621 0.000 0.853 272 P CB 0.011 31.473 31.700 -0.397 0.000 0.788 273 Q N -1.472 118.117 119.800 -0.351 0.000 2.046 273 Q HA -0.117 4.223 4.340 0.001 0.000 0.200 273 Q C 2.223 178.153 176.000 -0.117 0.000 0.975 273 Q CA 1.286 57.010 55.803 -0.133 0.000 0.836 273 Q CB -1.023 27.705 28.738 -0.016 0.000 0.896 273 Q HN 0.161 nan 8.270 nan 0.000 0.428 274 M N 0.304 119.825 119.600 -0.130 0.000 2.088 274 M HA -0.227 4.254 4.480 0.001 0.000 0.256 274 M C 1.839 178.077 176.300 -0.105 0.000 1.071 274 M CA 1.787 57.032 55.300 -0.093 0.000 1.097 274 M CB -0.610 31.938 32.600 -0.086 0.000 1.315 274 M HN 0.328 nan 8.290 nan 0.000 0.406 275 L N -0.868 120.232 121.223 -0.206 0.000 2.081 275 L HA -0.253 4.088 4.340 0.001 0.000 0.212 275 L C 2.418 179.267 176.870 -0.036 0.000 1.080 275 L CA 1.512 56.246 54.840 -0.177 0.000 0.754 275 L CB -0.833 41.054 42.059 -0.286 0.000 0.893 275 L HN 0.280 nan 8.230 nan 0.000 0.433 276 F N -0.545 119.388 119.950 -0.029 0.000 2.259 276 F HA -0.086 4.441 4.527 0.001 0.000 0.298 276 F C 2.696 178.467 175.800 -0.047 0.000 1.088 276 F CA 0.216 58.192 58.000 -0.040 0.000 1.358 276 F CB -0.129 38.842 39.000 -0.048 0.000 1.040 276 F HN -0.073 nan 8.300 nan 0.000 0.505 277 R N 0.139 120.717 120.500 0.130 0.000 2.115 277 R HA -0.088 4.252 4.340 0.001 0.000 0.226 277 R C 2.075 178.396 176.300 0.035 0.000 1.100 277 R CA 0.861 56.994 56.100 0.056 0.000 0.980 277 R CB -0.522 29.793 30.300 0.026 0.000 0.875 277 R HN 0.140 nan 8.270 nan 0.000 0.445 278 V N 0.428 120.362 119.914 0.034 0.000 2.453 278 V HA -0.271 3.850 4.120 0.001 0.000 0.252 278 V C 1.159 177.270 176.094 0.028 0.000 1.068 278 V CA 1.219 63.533 62.300 0.024 0.000 1.070 278 V CB -0.365 31.467 31.823 0.016 0.000 0.664 278 V HN 0.423 nan 8.190 nan 0.000 0.461 279 C N 0.969 120.300 119.300 0.051 0.000 2.878 279 C HA 0.664 5.125 4.460 0.001 0.000 0.313 279 C C 1.583 176.578 174.990 0.008 0.000 1.397 279 C CA -0.520 58.515 59.018 0.029 0.000 1.636 279 C CB -0.871 26.894 27.740 0.041 0.000 2.075 279 C HN 0.775 nan 8.230 nan 0.000 0.518 280 G N 1.582 110.381 108.800 -0.002 0.000 2.187 280 G HA2 -0.331 3.630 3.960 0.001 0.000 0.261 280 G HA3 -0.331 3.630 3.960 0.001 0.000 0.261 280 G C 0.829 175.700 174.900 -0.049 0.000 1.000 280 G CA 0.695 45.780 45.100 -0.024 0.000 0.718 280 G HN 0.633 nan 8.290 nan 0.000 0.519 281 L N 0.438 121.637 121.223 -0.040 0.000 1.990 281 L HA -0.060 4.280 4.340 0.001 0.000 0.213 281 L C 2.325 179.119 176.870 -0.127 0.000 1.072 281 L CA 3.062 57.844 54.840 -0.097 0.000 0.755 281 L CB -0.337 41.706 42.059 -0.027 0.000 0.889 281 L HN 0.274 nan 8.230 nan 0.000 0.432 282 D N -0.675 119.682 120.400 -0.072 0.000 2.144 282 D HA -0.173 4.468 4.640 0.001 0.000 0.199 282 D C 2.075 178.335 176.300 -0.065 0.000 0.984 282 D CA 1.446 55.406 54.000 -0.067 0.000 0.834 282 D CB 0.046 40.826 40.800 -0.033 0.000 0.955 282 D HN 0.518 nan 8.370 nan 0.000 0.465 283 E N 0.136 120.304 120.200 -0.054 0.000 2.152 283 E HA -0.075 4.275 4.350 0.001 0.000 0.192 283 E C 2.050 178.620 176.600 -0.049 0.000 0.983 283 E CA 0.996 57.373 56.400 -0.039 0.000 0.818 283 E CB -0.042 29.641 29.700 -0.028 0.000 0.758 283 E HN 0.195 nan 8.360 nan 0.000 0.467 284 S N -0.365 115.285 115.700 -0.083 0.000 2.524 284 S HA 0.071 4.541 4.470 0.001 0.000 0.216 284 S C 1.852 176.380 174.600 -0.120 0.000 0.987 284 S CA 0.042 58.193 58.200 -0.082 0.000 0.909 284 S CB -0.025 63.124 63.200 -0.085 0.000 0.781 284 S HN 0.081 nan 8.310 nan 0.000 0.521 285 M N 1.035 120.503 119.600 -0.220 0.000 2.254 285 M HA 0.043 4.523 4.480 0.001 0.000 0.265 285 M C 2.202 178.513 176.300 0.018 0.000 1.066 285 M CA 1.194 56.349 55.300 -0.242 0.000 1.123 285 M CB -0.292 32.107 32.600 -0.335 0.000 1.388 285 M HN 0.324 nan 8.290 nan 0.000 0.425 286 K N -0.039 120.358 120.400 -0.005 0.000 2.062 286 K HA -0.067 4.253 4.320 0.001 0.000 0.205 286 K C 1.889 178.511 176.600 0.038 0.000 1.051 286 K CA 0.945 57.245 56.287 0.022 0.000 0.941 286 K CB -0.117 32.385 32.500 0.003 0.000 0.719 286 K HN 0.099 nan 8.250 nan 0.000 0.440 287 V N 1.863 121.795 119.914 0.029 0.000 2.317 287 V HA -0.324 3.797 4.120 0.001 0.000 0.251 287 V C 1.891 178.021 176.094 0.061 0.000 1.065 287 V CA 2.290 64.612 62.300 0.036 0.000 1.049 287 V CB -0.485 31.352 31.823 0.025 0.000 0.651 287 V HN 0.399 nan 8.190 nan 0.000 0.450 288 D N -0.375 120.094 120.400 0.114 0.000 2.084 288 D HA -0.125 4.515 4.640 0.001 0.000 0.194 288 D C 2.144 178.496 176.300 0.087 0.000 0.990 288 D CA 1.488 55.569 54.000 0.135 0.000 0.826 288 D CB -0.210 40.776 40.800 0.310 0.000 0.971 288 D HN 0.383 nan 8.370 nan 0.000 0.453 289 A N 0.149 123.030 122.820 0.102 0.000 1.858 289 A HA -0.231 4.089 4.320 0.001 0.000 0.216 289 A C 2.151 179.758 177.584 0.038 0.000 1.190 289 A CA 1.623 53.700 52.037 0.067 0.000 0.617 289 A CB -0.888 18.155 19.000 0.073 0.000 0.827 289 A HN 0.331 nan 8.150 nan 0.000 0.443 290 Q N -0.855 118.966 119.800 0.035 0.000 2.376 290 Q HA -0.158 4.182 4.340 0.001 0.000 0.211 290 Q C 2.207 178.217 176.000 0.017 0.000 0.986 290 Q CA 1.012 56.828 55.803 0.022 0.000 0.886 290 Q CB -0.345 28.405 28.738 0.020 0.000 0.927 290 Q HN 0.736 nan 8.270 nan 0.000 0.457 291 A N 0.135 122.967 122.820 0.019 0.000 1.874 291 A HA 0.126 4.446 4.320 0.001 0.000 0.214 291 A C 1.120 178.707 177.584 0.005 0.000 1.189 291 A CA 1.262 53.306 52.037 0.011 0.000 0.615 291 A CB -0.032 18.975 19.000 0.012 0.000 0.830 291 A HN 0.338 nan 8.150 nan 0.000 0.443 292 G N -1.483 107.318 108.800 0.003 0.000 2.662 292 G HA2 0.516 4.477 3.960 0.001 0.000 0.302 292 G HA3 0.516 4.477 3.960 0.001 0.000 0.302 292 G C -0.102 174.792 174.900 -0.010 0.000 1.389 292 G CA 0.071 45.173 45.100 0.005 0.000 0.998 292 G HN 0.613 nan 8.290 nan 0.000 0.502 293 G N -0.447 108.340 108.800 -0.022 0.000 2.547 293 G HA2 0.572 4.532 3.960 0.001 0.000 0.291 293 G HA3 0.572 4.532 3.960 0.001 0.000 0.291 293 G C 0.779 175.641 174.900 -0.064 0.000 1.211 293 G CA 0.251 45.319 45.100 -0.053 0.000 0.950 293 G HN 1.273 nan 8.290 nan 0.000 0.504 294 A N -0.345 122.423 122.820 -0.087 0.000 2.379 294 A HA 0.546 4.866 4.320 0.001 0.000 0.236 294 A C 2.180 179.662 177.584 -0.170 0.000 1.272 294 A CA 1.101 53.087 52.037 -0.084 0.000 0.886 294 A CB -0.420 18.545 19.000 -0.059 0.000 0.962 294 A HN 1.138 nan 8.150 nan 0.000 0.504 295 A N 0.276 122.909 122.820 -0.312 0.000 1.884 295 A HA -0.098 4.223 4.320 0.001 0.000 0.219 295 A C 1.054 178.224 177.584 -0.690 0.000 1.197 295 A CA 1.469 53.143 52.037 -0.605 0.000 0.637 295 A CB -0.684 17.756 19.000 -0.935 0.000 0.827 295 A HN 0.604 nan 8.150 nan 0.000 0.450 296 F N 0.178 120.123 119.950 -0.008 0.000 2.983 296 F HA 0.274 4.802 4.527 0.000 0.000 0.307 296 F C 0.091 175.891 175.800 0.000 0.000 1.218 296 F CA -1.043 56.955 58.000 -0.003 0.000 1.323 296 F CB 0.171 39.168 39.000 -0.004 0.000 0.989 296 F HN 0.046 nan 8.300 nan 0.000 0.509 297 D N 0.719 121.152 120.400 0.056 0.000 2.280 297 D HA 0.460 5.100 4.640 0.001 0.000 0.243 297 D C 0.950 177.276 176.300 0.044 0.000 1.129 297 D CA 0.854 54.881 54.000 0.045 0.000 0.848 297 D CB 1.472 42.274 40.800 0.003 0.000 1.107 297 D HN 0.494 nan 8.370 nan 0.000 0.471 298 G N 2.334 111.164 108.800 0.050 0.000 2.905 298 G HA2 0.149 4.110 3.960 0.001 0.000 0.199 298 G HA3 0.149 4.110 3.960 0.001 0.000 0.199 298 G C 0.719 175.655 174.900 0.059 0.000 1.370 298 G CA 0.244 45.373 45.100 0.048 0.000 0.966 298 G HN 1.553 nan 8.290 nan 0.000 0.522 299 G N -2.140 106.714 108.800 0.089 0.000 2.498 299 G HA2 0.284 4.244 3.960 0.001 0.000 0.651 299 G HA3 0.284 4.244 3.960 0.001 0.000 0.651 299 G C 0.246 175.207 174.900 0.100 0.000 1.284 299 G CA 0.435 45.585 45.100 0.083 0.000 0.950 299 G HN 1.499 nan 8.290 nan 0.000 0.511 300 V N 0.557 120.519 119.914 0.079 0.000 3.432 300 V HA 0.250 4.371 4.120 0.001 0.000 0.298 300 V C 0.627 176.765 176.094 0.074 0.000 1.464 300 V CA 0.868 63.223 62.300 0.092 0.000 1.046 300 V CB 0.262 32.134 31.823 0.081 0.000 0.887 300 V HN 0.668 nan 8.190 nan 0.000 0.441 301 D N 0.517 120.949 120.400 0.053 0.000 2.387 301 D HA 0.515 5.156 4.640 0.001 0.000 0.251 301 D C 0.257 176.578 176.300 0.035 0.000 1.141 301 D CA 0.225 54.249 54.000 0.040 0.000 0.987 301 D CB 1.945 42.761 40.800 0.027 0.000 1.116 301 D HN 0.199 nan 8.370 nan 0.000 0.491 302 L N 0.000 121.238 121.223 0.026 0.000 2.949 302 L HA 0.000 4.340 4.340 0.001 0.000 0.249 302 L CA 0.000 54.852 54.840 0.021 0.000 0.813 302 L CB 0.000 42.070 42.059 0.019 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502