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 3cgc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNYVIIGGDA AGMSAAMQIV RNDENANVVT LEKGEIYSYA QCGLPYVISG DATA SEQUENCE AIASTEKLIA RNVKTFRDKY GIDAKVRHEV TKVDTEKKIV YAEHTKTKDV DATA SEQUENCE FEFSYDRLLI ATGVRPVMPE WEGRDLQGVH LLKTIPDAER ILKTLETNKV DATA SEQUENCE EDVTIIGGGA IGLEMAETFV ELGKKVRMIE RNDHIGTIYD GDMAEYIYKE DATA SEQUENCE ADKHHIEILT NENVKAFKGN ERVEAVETDK GTYKADLVLV SVGVKPNTDF DATA SEQUENCE LEGTNIRTNH KGAIEVNAYM QTNVQDVYAA GDCATHYHVI KEIHDHIPIG DATA SEQUENCE TTANKQGRLA GLNMLDKRRA FKGTLGTGII KFMNLTLART GLNEKEAKGL DATA SEQUENCE HIPYKTVKVD STNMAGYYPN AKPLYLKLLY RSDTKQLLGG QVIGEEGVDK DATA SEQUENCE RIDVIAMALF NKMSIHDLED VDLSYAPPYN SVWDPIQQAA RRAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.175 176.300 -0.209 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 N N 1.764 120.316 118.700 -0.247 0.000 2.439 2 N HA 0.334 5.073 4.740 -0.001 0.000 0.243 2 N C -1.920 173.475 175.510 -0.191 0.000 1.088 2 N CA 0.277 53.256 53.050 -0.119 0.000 0.940 2 N CB 0.121 38.598 38.487 -0.016 0.000 1.180 2 N HN 0.241 nan 8.380 nan 0.000 0.505 3 Y N 0.251 120.581 120.300 0.051 0.000 2.341 3 Y HA 0.445 4.995 4.550 -0.001 0.000 0.337 3 Y C 0.430 176.335 175.900 0.008 0.000 1.014 3 Y CA -0.907 57.207 58.100 0.024 0.000 1.111 3 Y CB 1.316 39.761 38.460 -0.026 0.000 1.194 3 Y HN 0.070 nan 8.280 nan 0.000 0.462 4 V N 5.460 125.451 119.914 0.128 0.000 2.495 4 V HA 0.489 4.609 4.120 -0.001 0.000 0.298 4 V C -0.342 175.729 176.094 -0.039 0.000 1.031 4 V CA -0.916 61.397 62.300 0.022 0.000 0.871 4 V CB 1.819 33.661 31.823 0.031 0.000 0.988 4 V HN 0.601 nan 8.190 nan 0.000 0.432 5 I N 5.291 125.818 120.570 -0.071 0.000 2.466 5 I HA 0.504 4.674 4.170 -0.001 0.000 0.289 5 I C -0.714 175.341 176.117 -0.103 0.000 1.026 5 I CA -0.385 60.866 61.300 -0.081 0.000 1.078 5 I CB 2.055 40.002 38.000 -0.090 0.000 1.249 5 I HN 0.427 nan 8.210 nan 0.000 0.429 6 I N 5.587 126.111 120.570 -0.076 0.000 2.330 6 I HA 0.665 4.834 4.170 -0.001 0.000 0.289 6 I C 0.371 176.431 176.117 -0.095 0.000 1.001 6 I CA -0.395 60.852 61.300 -0.088 0.000 1.193 6 I CB 1.285 39.262 38.000 -0.038 0.000 1.345 6 I HN 0.811 nan 8.210 nan 0.000 0.461 7 G N 3.576 112.284 108.800 -0.153 0.000 3.438 7 G HA2 0.033 3.993 3.960 -0.001 0.000 0.684 7 G HA3 0.033 3.993 3.960 -0.001 0.000 0.684 7 G C -0.049 174.692 174.900 -0.264 0.000 1.192 7 G CA -0.517 44.477 45.100 -0.177 0.000 1.013 7 G HN 0.992 nan 8.290 nan 0.000 0.530 8 G N 0.699 109.231 108.800 -0.446 0.000 3.959 8 G HA2 0.509 4.468 3.960 -0.001 0.000 0.298 8 G HA3 0.509 4.468 3.960 -0.001 0.000 0.298 8 G C 0.131 174.755 174.900 -0.459 0.000 1.211 8 G CA 0.858 45.496 45.100 -0.770 0.000 1.001 8 G HN 0.716 nan 8.290 nan 0.000 0.561 9 D N -0.468 119.797 120.400 -0.225 0.000 2.697 9 D HA 0.586 5.225 4.640 -0.001 0.000 0.214 9 D C 2.151 178.395 176.300 -0.094 0.000 1.252 9 D CA 0.279 54.206 54.000 -0.122 0.000 1.090 9 D CB 0.566 41.277 40.800 -0.149 0.000 1.203 9 D HN -0.038 nan 8.370 nan 0.000 0.626 10 A N 0.177 122.933 122.820 -0.106 0.000 1.851 10 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 10 A C 2.085 179.631 177.584 -0.063 0.000 1.195 10 A CA 3.187 55.177 52.037 -0.077 0.000 0.622 10 A CB -1.341 17.602 19.000 -0.096 0.000 0.831 10 A HN 0.439 nan 8.150 nan 0.000 0.444 11 A N -0.876 121.904 122.820 -0.067 0.000 1.872 11 A HA 0.208 4.527 4.320 -0.001 0.000 0.214 11 A C 2.445 179.989 177.584 -0.067 0.000 1.187 11 A CA 1.857 53.860 52.037 -0.057 0.000 0.614 11 A CB -1.408 17.568 19.000 -0.040 0.000 0.826 11 A HN 0.758 nan 8.150 nan 0.000 0.442 12 G N -0.799 107.951 108.800 -0.084 0.000 2.421 12 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.216 12 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.216 12 G C 1.421 176.246 174.900 -0.125 0.000 1.171 12 G CA 1.357 46.394 45.100 -0.106 0.000 0.775 12 G HN 0.348 nan 8.290 nan 0.000 0.543 13 M N 1.078 120.601 119.600 -0.129 0.000 2.447 13 M HA 0.165 4.645 4.480 -0.001 0.000 0.264 13 M C 2.616 178.877 176.300 -0.065 0.000 1.095 13 M CA 0.450 55.661 55.300 -0.147 0.000 1.125 13 M CB -0.816 31.689 32.600 -0.159 0.000 1.389 13 M HN 0.121 nan 8.290 nan 0.000 0.459 14 S N 1.367 117.038 115.700 -0.049 0.000 2.368 14 S HA -0.066 4.403 4.470 -0.001 0.000 0.225 14 S C 2.136 176.692 174.600 -0.073 0.000 1.030 14 S CA 1.362 59.535 58.200 -0.046 0.000 0.999 14 S CB -0.260 62.917 63.200 -0.039 0.000 0.844 14 S HN 0.564 nan 8.310 nan 0.000 0.459 15 A N 1.752 124.519 122.820 -0.089 0.000 1.858 15 A HA 0.099 4.418 4.320 -0.001 0.000 0.216 15 A C 2.405 179.898 177.584 -0.151 0.000 1.190 15 A CA 1.766 53.733 52.037 -0.116 0.000 0.617 15 A CB -1.325 17.606 19.000 -0.115 0.000 0.827 15 A HN 0.517 nan 8.150 nan 0.000 0.443 16 A N -0.891 121.839 122.820 -0.150 0.000 1.917 16 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 16 A C 2.179 179.674 177.584 -0.149 0.000 1.182 16 A CA 2.347 54.286 52.037 -0.162 0.000 0.633 16 A CB -0.551 18.345 19.000 -0.172 0.000 0.819 16 A HN 0.439 nan 8.150 nan 0.000 0.448 17 M N -0.687 118.836 119.600 -0.127 0.000 2.117 17 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 17 M C 2.247 178.461 176.300 -0.143 0.000 1.065 17 M CA 1.305 56.512 55.300 -0.156 0.000 1.114 17 M CB -1.465 31.047 32.600 -0.147 0.000 1.361 17 M HN 0.426 nan 8.290 nan 0.000 0.408 18 Q N 0.112 119.835 119.800 -0.129 0.000 2.061 18 Q HA -0.081 4.258 4.340 -0.001 0.000 0.204 18 Q C 2.261 178.169 176.000 -0.155 0.000 0.984 18 Q CA 1.528 57.259 55.803 -0.121 0.000 0.846 18 Q CB -0.647 28.026 28.738 -0.109 0.000 0.902 18 Q HN 0.552 nan 8.270 nan 0.000 0.421 19 I N -0.194 120.240 120.570 -0.226 0.000 2.179 19 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 19 I C 2.373 178.362 176.117 -0.214 0.000 1.088 19 I CA 0.760 61.860 61.300 -0.334 0.000 1.357 19 I CB -0.370 37.278 38.000 -0.588 0.000 1.051 19 I HN -0.035 nan 8.210 nan 0.000 0.409 20 V N 0.713 120.538 119.914 -0.148 0.000 2.407 20 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 20 V C 2.558 178.636 176.094 -0.027 0.000 1.055 20 V CA 1.857 64.122 62.300 -0.058 0.000 1.049 20 V CB -0.668 31.145 31.823 -0.015 0.000 0.662 20 V HN 0.356 nan 8.190 nan 0.000 0.455 21 R N -0.157 120.313 120.500 -0.050 0.000 2.148 21 R HA -0.030 4.310 4.340 -0.001 0.000 0.223 21 R C 1.323 177.609 176.300 -0.023 0.000 1.088 21 R CA 1.435 57.521 56.100 -0.024 0.000 0.985 21 R CB -0.120 30.157 30.300 -0.038 0.000 0.880 21 R HN 0.586 nan 8.270 nan 0.000 0.451 22 N N -0.306 118.366 118.700 -0.046 0.000 2.187 22 N HA 0.006 4.745 4.740 -0.001 0.000 0.212 22 N C -1.106 174.389 175.510 -0.025 0.000 1.152 22 N CA -0.026 53.003 53.050 -0.035 0.000 0.872 22 N CB 0.894 39.354 38.487 -0.045 0.000 1.025 22 N HN -0.042 nan 8.380 nan 0.000 0.514 23 D N 0.159 120.544 120.400 -0.025 0.000 2.616 23 D HA 0.104 4.743 4.640 -0.001 0.000 0.238 23 D C 0.192 176.508 176.300 0.027 0.000 1.354 23 D CA -0.213 53.794 54.000 0.013 0.000 0.970 23 D CB 1.122 41.944 40.800 0.037 0.000 1.369 23 D HN -0.162 nan 8.370 nan 0.000 0.585 24 E N 2.311 122.531 120.200 0.034 0.000 2.152 24 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 24 E C 0.972 177.602 176.600 0.048 0.000 0.983 24 E CA 0.682 57.104 56.400 0.037 0.000 0.818 24 E CB -0.010 29.708 29.700 0.030 0.000 0.758 24 E HN 0.608 nan 8.360 nan 0.000 0.467 25 N N 1.098 119.833 118.700 0.059 0.000 2.331 25 N HA 0.016 4.756 4.740 -0.001 0.000 0.180 25 N C 0.636 176.202 175.510 0.093 0.000 1.019 25 N CA 0.305 53.395 53.050 0.066 0.000 0.881 25 N CB 0.028 38.552 38.487 0.061 0.000 0.972 25 N HN -0.002 nan 8.380 nan 0.000 0.435 26 A N 1.638 124.538 122.820 0.132 0.000 2.567 26 A HA -0.029 4.291 4.320 -0.001 0.000 0.240 26 A C 0.087 177.774 177.584 0.171 0.000 1.053 26 A CA 0.209 52.381 52.037 0.226 0.000 0.755 26 A CB -0.087 19.051 19.000 0.230 0.000 0.978 26 A HN 0.283 nan 8.150 nan 0.000 0.507 27 N N 2.301 121.117 118.700 0.194 0.000 2.527 27 N HA 0.403 5.142 4.740 -0.001 0.000 0.236 27 N C -1.157 174.460 175.510 0.178 0.000 0.999 27 N CA -0.258 52.875 53.050 0.139 0.000 0.935 27 N CB 0.867 39.411 38.487 0.094 0.000 1.132 27 N HN 0.268 nan 8.380 nan 0.000 0.511 28 V N 3.666 123.655 119.914 0.124 0.000 2.370 28 V HA 0.400 4.519 4.120 -0.001 0.000 0.279 28 V C -0.068 176.041 176.094 0.024 0.000 1.029 28 V CA -0.800 61.554 62.300 0.089 0.000 0.870 28 V CB 1.307 33.137 31.823 0.012 0.000 0.984 28 V HN 0.339 nan 8.190 nan 0.000 0.451 29 V N 4.520 124.435 119.914 0.002 0.000 2.417 29 V HA 0.556 4.676 4.120 -0.001 0.000 0.291 29 V C 0.308 176.315 176.094 -0.144 0.000 1.024 29 V CA -0.402 61.840 62.300 -0.096 0.000 0.861 29 V CB 2.099 33.843 31.823 -0.132 0.000 0.985 29 V HN 1.010 nan 8.190 nan 0.000 0.436 30 T N 3.642 118.100 114.554 -0.160 0.000 2.797 30 T HA 0.773 5.123 4.350 -0.001 0.000 0.279 30 T C -0.782 173.822 174.700 -0.161 0.000 0.991 30 T CA -0.629 61.395 62.100 -0.126 0.000 0.979 30 T CB 1.145 69.995 68.868 -0.031 0.000 0.943 30 T HN 0.344 nan 8.240 nan 0.000 0.444 31 L N 2.592 123.699 121.223 -0.194 0.000 2.294 31 L HA 0.634 4.973 4.340 -0.001 0.000 0.283 31 L C -0.156 176.620 176.870 -0.157 0.000 1.015 31 L CA -0.802 53.914 54.840 -0.206 0.000 0.831 31 L CB 1.306 43.227 42.059 -0.231 0.000 1.217 31 L HN 0.699 nan 8.230 nan 0.000 0.420 32 E N 2.857 122.984 120.200 -0.122 0.000 2.199 32 E HA 0.206 4.556 4.350 -0.001 0.000 0.265 32 E C 0.403 176.953 176.600 -0.084 0.000 0.882 32 E CA -0.579 55.703 56.400 -0.197 0.000 0.759 32 E CB 1.832 31.238 29.700 -0.489 0.000 1.148 32 E HN 0.396 nan 8.360 nan 0.000 0.412 33 K N 2.641 122.982 120.400 -0.099 0.000 2.032 33 K HA -0.035 4.284 4.320 -0.001 0.000 0.209 33 K C 0.906 177.472 176.600 -0.056 0.000 1.048 33 K CA 1.575 57.820 56.287 -0.070 0.000 0.927 33 K CB -0.248 32.203 32.500 -0.082 0.000 0.712 33 K HN 0.619 nan 8.250 nan 0.000 0.441 34 G N -0.265 108.498 108.800 -0.062 0.000 2.531 34 G HA2 0.068 4.027 3.960 -0.001 0.000 0.253 34 G HA3 0.068 4.027 3.960 -0.001 0.000 0.253 34 G C -0.156 174.736 174.900 -0.013 0.000 1.439 34 G CA -0.320 44.752 45.100 -0.046 0.000 1.056 34 G HN 0.312 nan 8.290 nan 0.000 0.555 35 E N -1.265 118.932 120.200 -0.005 0.000 2.562 35 E HA 0.238 4.588 4.350 -0.001 0.000 0.214 35 E C -0.286 176.364 176.600 0.084 0.000 0.979 35 E CA 0.016 56.446 56.400 0.049 0.000 1.002 35 E CB 0.741 30.459 29.700 0.029 0.000 1.048 35 E HN 0.242 nan 8.360 nan 0.000 0.488 36 I N 1.332 121.920 120.570 0.030 0.000 2.418 36 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 36 I C -0.833 175.377 176.117 0.155 0.000 1.008 36 I CA -0.938 60.391 61.300 0.048 0.000 1.104 36 I CB 0.875 38.761 38.000 -0.191 0.000 1.264 36 I HN -0.115 nan 8.210 nan 0.000 0.438 37 Y N 3.192 123.574 120.300 0.137 0.000 2.335 37 Y HA 0.226 4.776 4.550 -0.001 0.000 0.323 37 Y C 1.207 177.307 175.900 0.332 0.000 1.224 37 Y CA -0.439 57.789 58.100 0.213 0.000 1.241 37 Y CB 1.509 40.107 38.460 0.231 0.000 1.235 37 Y HN 0.599 nan 8.280 nan 0.000 0.492 38 S N 1.668 117.612 115.700 0.405 0.000 3.292 38 S HA -0.245 4.224 4.470 -0.001 0.000 0.360 38 S C -1.027 173.746 174.600 0.288 0.000 0.930 38 S CA 0.841 59.230 58.200 0.315 0.000 1.317 38 S CB -2.139 61.338 63.200 0.461 0.000 0.920 38 S HN 0.647 nan 8.310 nan 0.000 0.540 39 Y N -2.128 118.222 120.300 0.082 0.000 2.524 39 Y HA 0.811 5.360 4.550 -0.001 0.000 0.344 39 Y C -0.282 175.641 175.900 0.038 0.000 1.012 39 Y CA -1.329 56.807 58.100 0.059 0.000 1.068 39 Y CB 1.280 39.770 38.460 0.051 0.000 1.249 39 Y HN 0.232 nan 8.280 nan 0.000 0.468 40 A N 3.307 126.134 122.820 0.011 0.000 2.527 40 A HA 0.203 4.522 4.320 -0.001 0.000 0.313 40 A C 0.605 178.172 177.584 -0.029 0.000 1.410 40 A CA -0.592 51.407 52.037 -0.064 0.000 1.060 40 A CB -0.093 18.917 19.000 0.016 0.000 1.137 40 A HN 1.016 nan 8.150 nan 0.000 0.542 41 Q N 1.226 120.910 119.800 -0.193 0.000 2.234 41 Q HA -0.197 4.142 4.340 -0.001 0.000 0.206 41 Q C 1.686 177.693 176.000 0.010 0.000 0.980 41 Q CA 1.859 57.637 55.803 -0.041 0.000 0.869 41 Q CB -0.354 28.320 28.738 -0.107 0.000 0.912 41 Q HN 0.950 nan 8.270 nan 0.000 0.436 42 C N -0.260 119.039 119.300 -0.002 0.000 2.419 42 C HA -0.080 4.379 4.460 -0.001 0.000 0.281 42 C C 2.472 177.535 174.990 0.122 0.000 1.336 42 C CA 0.896 59.941 59.018 0.044 0.000 1.770 42 C CB -1.309 26.454 27.740 0.038 0.000 1.929 42 C HN 0.701 nan 8.230 nan 0.000 0.509 43 G N -0.179 108.697 108.800 0.127 0.000 2.777 43 G HA2 0.068 4.027 3.960 -0.001 0.000 0.211 43 G HA3 0.068 4.027 3.960 -0.001 0.000 0.211 43 G C 1.311 176.288 174.900 0.128 0.000 1.149 43 G CA 0.103 45.325 45.100 0.203 0.000 0.785 43 G HN 0.302 nan 8.290 nan 0.000 0.536 44 L N 1.575 122.830 121.223 0.053 0.000 1.997 44 L HA -0.072 4.267 4.340 -0.001 0.000 0.216 44 L C 0.185 176.983 176.870 -0.120 0.000 1.074 44 L CA 1.952 56.789 54.840 -0.005 0.000 0.763 44 L CB -1.554 40.511 42.059 0.011 0.000 0.890 44 L HN 0.124 nan 8.230 nan 0.000 0.434 45 P HA -0.167 nan 4.420 nan 0.000 0.220 45 P C 1.265 178.259 177.300 -0.509 0.000 1.148 45 P CA 1.431 64.245 63.100 -0.476 0.000 0.803 45 P CB -0.098 31.186 31.700 -0.693 0.000 0.782 46 Y N -2.010 118.256 120.300 -0.057 0.000 2.490 46 Y HA -0.029 4.521 4.550 -0.001 0.000 0.285 46 Y C 2.244 178.118 175.900 -0.043 0.000 1.117 46 Y CA 0.042 58.112 58.100 -0.049 0.000 1.262 46 Y CB -0.703 37.737 38.460 -0.032 0.000 1.043 46 Y HN -0.260 nan 8.280 nan 0.000 0.553 47 V N 0.326 120.275 119.914 0.059 0.000 2.323 47 V HA -0.275 3.845 4.120 -0.001 0.000 0.244 47 V C 2.070 178.150 176.094 -0.023 0.000 1.041 47 V CA 1.723 64.038 62.300 0.024 0.000 1.025 47 V CB -0.469 31.366 31.823 0.021 0.000 0.656 47 V HN 0.385 nan 8.190 nan 0.000 0.451 48 I N 1.178 121.699 120.570 -0.081 0.000 2.286 48 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 48 I C 2.530 178.576 176.117 -0.119 0.000 1.115 48 I CA 1.839 63.066 61.300 -0.122 0.000 1.392 48 I CB -0.455 37.416 38.000 -0.215 0.000 1.065 48 I HN 0.473 nan 8.210 nan 0.000 0.418 49 S N 0.154 115.784 115.700 -0.117 0.000 2.522 49 S HA 0.104 4.573 4.470 -0.001 0.000 0.227 49 S C 1.756 176.346 174.600 -0.016 0.000 0.986 49 S CA 0.644 58.798 58.200 -0.077 0.000 0.929 49 S CB 0.237 63.403 63.200 -0.056 0.000 0.769 49 S HN 0.631 nan 8.310 nan 0.000 0.529 50 G N 0.516 109.315 108.800 -0.002 0.000 2.213 50 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.236 50 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.236 50 G C 1.097 176.012 174.900 0.026 0.000 0.991 50 G CA 0.277 45.384 45.100 0.012 0.000 0.629 50 G HN 1.211 nan 8.290 nan 0.000 0.517 51 A N -0.295 122.554 122.820 0.048 0.000 1.940 51 A HA 0.405 4.725 4.320 -0.001 0.000 0.219 51 A C 1.251 178.858 177.584 0.038 0.000 1.176 51 A CA 1.505 53.572 52.037 0.049 0.000 0.631 51 A CB -0.120 18.933 19.000 0.087 0.000 0.814 51 A HN 0.836 nan 8.150 nan 0.000 0.446 52 I N -1.613 118.991 120.570 0.057 0.000 2.412 52 I HA 0.377 4.547 4.170 -0.001 0.000 0.296 52 I C 1.435 177.571 176.117 0.031 0.000 0.987 52 I CA -0.333 60.993 61.300 0.043 0.000 1.180 52 I CB 1.899 39.938 38.000 0.066 0.000 1.340 52 I HN 0.189 nan 8.210 nan 0.000 0.455 53 A N 4.547 127.380 122.820 0.021 0.000 1.865 53 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 53 A C 0.957 178.551 177.584 0.016 0.000 1.191 53 A CA 1.904 53.950 52.037 0.016 0.000 0.623 53 A CB -0.289 18.718 19.000 0.012 0.000 0.826 53 A HN 0.801 nan 8.150 nan 0.000 0.444 54 S N -4.325 111.387 115.700 0.019 0.000 2.625 54 S HA 0.398 4.868 4.470 -0.001 0.000 0.271 54 S C 0.570 175.185 174.600 0.025 0.000 1.161 54 S CA 0.286 58.496 58.200 0.017 0.000 0.820 54 S CB 0.814 64.022 63.200 0.013 0.000 1.137 54 S HN 0.734 nan 8.310 nan 0.000 0.470 55 T N -1.696 112.870 114.554 0.021 0.000 2.881 55 T HA -0.128 4.221 4.350 -0.001 0.000 0.270 55 T C 1.361 176.082 174.700 0.036 0.000 1.068 55 T CA 1.613 63.730 62.100 0.029 0.000 1.131 55 T CB -0.755 68.118 68.868 0.008 0.000 0.871 55 T HN 0.786 nan 8.240 nan 0.000 0.479 56 E N 1.098 121.313 120.200 0.025 0.000 2.171 56 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 56 E C 1.883 178.506 176.600 0.038 0.000 0.997 56 E CA 0.933 57.350 56.400 0.028 0.000 0.810 56 E CB -0.037 29.673 29.700 0.018 0.000 0.738 56 E HN 0.304 nan 8.360 nan 0.000 0.467 57 K N 0.136 120.559 120.400 0.037 0.000 2.360 57 K HA -0.092 4.227 4.320 -0.001 0.000 0.201 57 K C 1.942 178.574 176.600 0.053 0.000 1.046 57 K CA 0.641 56.951 56.287 0.037 0.000 0.945 57 K CB -0.042 32.477 32.500 0.031 0.000 0.750 57 K HN 0.352 nan 8.250 nan 0.000 0.464 58 L N 0.496 121.766 121.223 0.077 0.000 2.509 58 L HA 0.127 4.466 4.340 -0.001 0.000 0.222 58 L C 0.843 177.795 176.870 0.136 0.000 1.123 58 L CA -0.062 54.843 54.840 0.108 0.000 0.856 58 L CB -0.080 42.068 42.059 0.149 0.000 0.985 58 L HN -0.022 nan 8.230 nan 0.000 0.456 59 I N 0.631 121.276 120.570 0.125 0.000 2.505 59 I HA -0.013 4.156 4.170 -0.001 0.000 0.287 59 I C 1.326 177.501 176.117 0.096 0.000 1.104 59 I CA -0.104 61.282 61.300 0.143 0.000 1.387 59 I CB 1.370 39.438 38.000 0.114 0.000 1.404 59 I HN 0.042 nan 8.210 nan 0.000 0.528 60 A N 6.902 129.785 122.820 0.106 0.000 1.984 60 A HA 0.147 4.467 4.320 -0.001 0.000 0.214 60 A C 1.127 178.724 177.584 0.021 0.000 1.173 60 A CA 0.665 52.737 52.037 0.059 0.000 0.673 60 A CB 0.188 19.224 19.000 0.059 0.000 0.830 60 A HN 0.735 nan 8.150 nan 0.000 0.453 61 R N 0.163 120.684 120.500 0.035 0.000 2.536 61 R HA 0.228 4.567 4.340 -0.001 0.000 0.269 61 R C -1.508 174.760 176.300 -0.053 0.000 1.113 61 R CA -0.361 55.654 56.100 -0.140 0.000 0.948 61 R CB 0.943 30.998 30.300 -0.410 0.000 1.237 61 R HN 0.673 nan 8.270 nan 0.000 0.441 62 N N 2.154 120.790 118.700 -0.105 0.000 2.476 62 N HA 0.102 4.842 4.740 -0.001 0.000 0.276 62 N C 0.629 176.167 175.510 0.047 0.000 1.204 62 N CA -0.831 52.242 53.050 0.039 0.000 0.974 62 N CB 1.868 40.371 38.487 0.026 0.000 1.204 62 N HN 0.239 nan 8.380 nan 0.000 0.543 63 V N 0.727 120.694 119.914 0.087 0.000 2.469 63 V HA -0.232 3.887 4.120 -0.001 0.000 0.251 63 V C 2.507 178.587 176.094 -0.022 0.000 1.064 63 V CA 1.783 64.059 62.300 -0.039 0.000 1.066 63 V CB -0.810 30.896 31.823 -0.194 0.000 0.667 63 V HN 0.791 nan 8.190 nan 0.000 0.461 64 K N -0.846 119.535 120.400 -0.031 0.000 2.057 64 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 64 K C 2.091 178.652 176.600 -0.065 0.000 1.049 64 K CA 2.040 58.301 56.287 -0.043 0.000 0.931 64 K CB -0.336 32.140 32.500 -0.041 0.000 0.714 64 K HN 0.596 nan 8.250 nan 0.000 0.440 65 T N 0.812 115.299 114.554 -0.111 0.000 2.708 65 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 65 T C 1.580 176.220 174.700 -0.099 0.000 1.037 65 T CA 1.389 63.383 62.100 -0.176 0.000 1.146 65 T CB -0.351 68.365 68.868 -0.253 0.000 0.865 65 T HN 0.111 nan 8.240 nan 0.000 0.435 66 F N 1.596 121.575 119.950 0.048 0.000 2.126 66 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 66 F C 2.567 178.379 175.800 0.020 0.000 1.096 66 F CA 1.064 59.114 58.000 0.082 0.000 1.255 66 F CB -0.474 38.474 39.000 -0.088 0.000 0.997 66 F HN 0.016 nan 8.300 nan 0.000 0.479 67 R N -0.002 120.568 120.500 0.117 0.000 2.055 67 R HA -0.105 4.235 4.340 -0.001 0.000 0.228 67 R C 1.937 178.237 176.300 0.001 0.000 1.143 67 R CA 1.615 57.735 56.100 0.033 0.000 0.945 67 R CB -0.531 29.761 30.300 -0.014 0.000 0.841 67 R HN 0.145 nan 8.270 nan 0.000 0.429 68 D N 0.183 120.558 120.400 -0.042 0.000 2.103 68 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 68 D C 1.666 177.886 176.300 -0.133 0.000 0.978 68 D CA 1.228 55.182 54.000 -0.076 0.000 0.829 68 D CB -0.021 40.729 40.800 -0.084 0.000 0.981 68 D HN 0.107 nan 8.370 nan 0.000 0.464 69 K N -0.852 119.405 120.400 -0.239 0.000 2.137 69 K HA -0.026 4.294 4.320 -0.001 0.000 0.202 69 K C 1.140 177.432 176.600 -0.514 0.000 1.052 69 K CA 0.663 56.664 56.287 -0.476 0.000 0.961 69 K CB 0.185 32.207 32.500 -0.797 0.000 0.741 69 K HN 0.186 nan 8.250 nan 0.000 0.452 70 Y N -1.232 119.067 120.300 -0.002 0.000 2.445 70 Y HA 0.251 4.800 4.550 -0.001 0.000 0.247 70 Y C 1.013 176.929 175.900 0.027 0.000 1.129 70 Y CA -0.036 58.078 58.100 0.023 0.000 1.251 70 Y CB 1.552 40.053 38.460 0.068 0.000 1.176 70 Y HN 0.224 nan 8.280 nan 0.000 0.522 71 G N 1.702 110.572 108.800 0.116 0.000 2.179 71 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.257 71 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.257 71 G C -0.061 174.884 174.900 0.076 0.000 1.010 71 G CA 0.112 45.255 45.100 0.071 0.000 0.736 71 G HN 0.334 nan 8.290 nan 0.000 0.513 72 I N 0.610 121.242 120.570 0.104 0.000 2.441 72 I HA 0.192 4.362 4.170 -0.001 0.000 0.287 72 I C 0.459 176.576 176.117 0.000 0.000 1.049 72 I CA -0.456 60.875 61.300 0.051 0.000 1.381 72 I CB 1.071 39.102 38.000 0.051 0.000 1.409 72 I HN 0.023 nan 8.210 nan 0.000 0.523 73 D N 6.768 127.154 120.400 -0.024 0.000 2.551 73 D HA 0.220 4.860 4.640 -0.001 0.000 0.223 73 D C -0.077 176.150 176.300 -0.123 0.000 1.144 73 D CA -0.152 53.815 54.000 -0.055 0.000 1.025 73 D CB 0.206 40.990 40.800 -0.027 0.000 1.085 73 D HN 0.529 nan 8.370 nan 0.000 0.506 74 A N 4.404 127.128 122.820 -0.159 0.000 2.350 74 A HA 0.297 4.616 4.320 -0.001 0.000 0.293 74 A C 0.351 177.796 177.584 -0.231 0.000 1.231 74 A CA -0.471 51.412 52.037 -0.256 0.000 0.883 74 A CB 0.310 18.986 19.000 -0.540 0.000 1.133 74 A HN 0.253 nan 8.150 nan 0.000 0.533 75 K N 1.862 122.145 120.400 -0.195 0.000 2.156 75 K HA 0.499 4.819 4.320 -0.001 0.000 0.271 75 K C -0.002 176.565 176.600 -0.054 0.000 0.995 75 K CA -0.373 55.729 56.287 -0.308 0.000 0.890 75 K CB 1.819 33.824 32.500 -0.826 0.000 1.073 75 K HN 0.607 nan 8.250 nan 0.000 0.454 76 V N -0.934 118.989 119.914 0.016 0.000 2.994 76 V HA 0.504 4.623 4.120 -0.001 0.000 0.318 76 V C 0.423 176.614 176.094 0.162 0.000 1.085 76 V CA -0.998 61.386 62.300 0.140 0.000 0.998 76 V CB 1.339 33.251 31.823 0.147 0.000 1.063 76 V HN 0.857 nan 8.190 nan 0.000 0.447 77 R N -0.444 120.087 120.500 0.051 0.000 3.758 77 R HA -0.176 4.164 4.340 -0.001 0.000 0.299 77 R C -0.815 175.403 176.300 -0.136 0.000 1.182 77 R CA 1.111 57.136 56.100 -0.124 0.000 0.809 77 R CB -2.214 27.872 30.300 -0.355 0.000 1.249 77 R HN 0.981 nan 8.270 nan 0.000 0.497 78 H N 0.490 119.483 119.070 -0.128 0.000 2.623 78 H HA 0.247 4.803 4.556 -0.001 0.000 0.299 78 H C -0.256 175.035 175.328 -0.062 0.000 1.052 78 H CA -0.618 55.404 56.048 -0.043 0.000 1.231 78 H CB 1.053 30.806 29.762 -0.015 0.000 1.389 78 H HN 0.164 nan 8.280 nan 0.000 0.469 79 E N 3.739 123.943 120.200 0.007 0.000 2.115 79 E HA 0.284 4.633 4.350 -0.001 0.000 0.282 79 E C -0.687 175.887 176.600 -0.043 0.000 0.987 79 E CA -0.751 55.617 56.400 -0.052 0.000 0.797 79 E CB 0.821 30.484 29.700 -0.061 0.000 1.086 79 E HN 0.289 nan 8.360 nan 0.000 0.397 80 V N 4.821 124.642 119.914 -0.154 0.000 2.521 80 V HA 0.022 4.141 4.120 -0.001 0.000 0.286 80 V C 1.315 177.287 176.094 -0.203 0.000 1.034 80 V CA 0.728 62.936 62.300 -0.153 0.000 1.045 80 V CB 1.003 32.660 31.823 -0.276 0.000 0.974 80 V HN 0.958 nan 8.190 nan 0.000 0.480 81 T N 1.046 115.632 114.554 0.053 0.000 2.969 81 T HA 0.275 4.624 4.350 -0.001 0.000 0.250 81 T C 0.375 175.234 174.700 0.264 0.000 1.021 81 T CA -0.085 62.091 62.100 0.125 0.000 1.003 81 T CB 0.375 69.302 68.868 0.099 0.000 1.040 81 T HN 0.499 nan 8.240 nan 0.000 0.492 82 K N 0.612 121.214 120.400 0.338 0.000 2.557 82 K HA 0.587 4.907 4.320 -0.001 0.000 0.261 82 K C -2.289 174.592 176.600 0.469 0.000 0.932 82 K CA -0.691 55.809 56.287 0.355 0.000 0.829 82 K CB 2.852 35.461 32.500 0.181 0.000 1.358 82 K HN -0.001 nan 8.250 nan 0.000 0.430 83 V N 2.711 122.856 119.914 0.384 0.000 2.487 83 V HA 0.258 4.378 4.120 -0.001 0.000 0.298 83 V C -0.886 175.394 176.094 0.311 0.000 1.028 83 V CA -0.801 61.718 62.300 0.366 0.000 0.860 83 V CB 1.676 33.667 31.823 0.280 0.000 0.991 83 V HN 0.746 nan 8.190 nan 0.000 0.427 84 D N 3.261 123.880 120.400 0.366 0.000 2.443 84 D HA 0.168 4.808 4.640 -0.001 0.000 0.221 84 D C 1.255 177.694 176.300 0.230 0.000 1.097 84 D CA 0.008 54.169 54.000 0.270 0.000 0.865 84 D CB 1.969 42.956 40.800 0.312 0.000 1.034 84 D HN 0.719 nan 8.370 nan 0.000 0.511 85 T N 0.709 115.379 114.554 0.193 0.000 3.055 85 T HA -0.051 4.299 4.350 -0.001 0.000 0.265 85 T C 1.205 175.965 174.700 0.101 0.000 1.111 85 T CA 0.549 62.773 62.100 0.205 0.000 1.118 85 T CB 0.226 69.192 68.868 0.163 0.000 0.909 85 T HN 0.331 nan 8.240 nan 0.000 0.501 86 E N 1.576 121.817 120.200 0.067 0.000 2.033 86 E HA 0.003 4.353 4.350 -0.001 0.000 0.189 86 E C 2.057 178.653 176.600 -0.008 0.000 0.979 86 E CA 0.708 57.124 56.400 0.027 0.000 0.802 86 E CB -0.111 29.608 29.700 0.031 0.000 0.763 86 E HN 0.386 nan 8.360 nan 0.000 0.449 87 K N 0.936 121.339 120.400 0.006 0.000 2.432 87 K HA 0.013 4.333 4.320 -0.001 0.000 0.196 87 K C 0.234 176.755 176.600 -0.131 0.000 1.038 87 K CA 0.149 56.419 56.287 -0.028 0.000 0.986 87 K CB 0.064 32.583 32.500 0.032 0.000 0.782 87 K HN 0.130 nan 8.250 nan 0.000 0.485 88 K N 0.603 120.885 120.400 -0.197 0.000 3.239 88 K HA -0.170 4.149 4.320 -0.001 0.000 0.270 88 K C -0.624 175.698 176.600 -0.462 0.000 1.049 88 K CA 0.441 56.320 56.287 -0.679 0.000 0.769 88 K CB -1.843 30.102 32.500 -0.925 0.000 1.305 88 K HN 0.186 nan 8.250 nan 0.000 0.469 89 I N 0.491 121.042 120.570 -0.031 0.000 2.498 89 I HA 0.284 4.454 4.170 -0.001 0.000 0.290 89 I C 0.115 176.283 176.117 0.085 0.000 1.032 89 I CA -1.309 59.976 61.300 -0.026 0.000 1.073 89 I CB 2.142 40.004 38.000 -0.229 0.000 1.251 89 I HN -0.196 nan 8.210 nan 0.000 0.426 90 V N 6.460 126.442 119.914 0.113 0.000 2.394 90 V HA 0.320 4.440 4.120 -0.001 0.000 0.282 90 V C -0.912 175.216 176.094 0.057 0.000 1.031 90 V CA -0.568 61.844 62.300 0.187 0.000 0.881 90 V CB 1.075 33.055 31.823 0.262 0.000 0.982 90 V HN 0.399 nan 8.190 nan 0.000 0.451 91 Y N 3.063 123.522 120.300 0.264 0.000 2.335 91 Y HA 0.710 5.260 4.550 -0.001 0.000 0.339 91 Y C 0.462 176.501 175.900 0.232 0.000 0.987 91 Y CA -0.415 57.820 58.100 0.225 0.000 1.140 91 Y CB 1.651 40.199 38.460 0.146 0.000 1.173 91 Y HN 0.706 nan 8.280 nan 0.000 0.486 92 A N 3.091 126.167 122.820 0.426 0.000 2.365 92 A HA 0.605 4.925 4.320 -0.001 0.000 0.318 92 A C -0.919 176.837 177.584 0.286 0.000 1.091 92 A CA -0.843 51.407 52.037 0.355 0.000 0.763 92 A CB 1.221 20.518 19.000 0.494 0.000 1.248 92 A HN 0.745 nan 8.150 nan 0.000 0.442 93 E N 1.071 121.368 120.200 0.162 0.000 2.166 93 E HA 0.199 4.549 4.350 -0.001 0.000 0.275 93 E C -0.879 175.763 176.600 0.070 0.000 0.941 93 E CA -0.583 55.882 56.400 0.108 0.000 0.784 93 E CB 0.684 30.421 29.700 0.061 0.000 1.115 93 E HN 0.785 nan 8.360 nan 0.000 0.399 94 H N 3.095 122.179 119.070 0.023 0.000 2.848 94 H HA -0.006 4.549 4.556 -0.001 0.000 0.317 94 H C 0.865 176.200 175.328 0.012 0.000 1.046 94 H CA 0.905 56.941 56.048 -0.022 0.000 1.470 94 H CB 1.203 31.021 29.762 0.094 0.000 1.483 94 H HN 0.688 nan 8.280 nan 0.000 0.548 95 T N 1.265 115.693 114.554 -0.210 0.000 2.962 95 T HA -0.102 4.247 4.350 -0.001 0.000 0.270 95 T C 1.728 176.464 174.700 0.061 0.000 1.088 95 T CA 0.947 63.011 62.100 -0.060 0.000 1.127 95 T CB 0.386 69.194 68.868 -0.099 0.000 0.883 95 T HN 0.529 nan 8.240 nan 0.000 0.493 96 K N 1.189 121.724 120.400 0.225 0.000 2.102 96 K HA -0.040 4.280 4.320 -0.001 0.000 0.208 96 K C 2.667 179.392 176.600 0.208 0.000 1.027 96 K CA 1.439 57.872 56.287 0.244 0.000 0.958 96 K CB -0.549 32.135 32.500 0.305 0.000 0.819 96 K HN 0.431 nan 8.250 nan 0.000 0.453 97 T N -0.560 114.144 114.554 0.251 0.000 2.915 97 T HA -0.003 4.347 4.350 -0.001 0.000 0.269 97 T C 0.675 175.417 174.700 0.069 0.000 1.071 97 T CA 0.874 63.019 62.100 0.075 0.000 1.132 97 T CB -0.019 68.817 68.868 -0.052 0.000 0.878 97 T HN 0.277 nan 8.240 nan 0.000 0.479 98 K N 0.292 120.764 120.400 0.120 0.000 3.500 98 K HA -0.111 4.208 4.320 -0.001 0.000 0.313 98 K C -0.925 175.681 176.600 0.009 0.000 1.338 98 K CA 0.967 57.292 56.287 0.063 0.000 0.963 98 K CB -2.136 30.383 32.500 0.033 0.000 1.267 98 K HN 0.533 nan 8.250 nan 0.000 0.448 99 D N 0.701 121.091 120.400 -0.017 0.000 2.382 99 D HA 0.185 4.825 4.640 -0.001 0.000 0.245 99 D C 0.258 176.374 176.300 -0.306 0.000 1.120 99 D CA -0.066 53.818 54.000 -0.193 0.000 0.890 99 D CB 1.010 41.641 40.800 -0.282 0.000 1.201 99 D HN -0.191 nan 8.370 nan 0.000 0.433 100 V N 3.184 122.856 119.914 -0.403 0.000 2.394 100 V HA 0.348 4.468 4.120 -0.001 0.000 0.282 100 V C -0.219 175.579 176.094 -0.493 0.000 1.031 100 V CA -0.478 61.666 62.300 -0.260 0.000 0.881 100 V CB 0.278 32.051 31.823 -0.083 0.000 0.982 100 V HN 0.304 nan 8.190 nan 0.000 0.451 101 F N 2.763 122.750 119.950 0.062 0.000 2.538 101 F HA 0.646 5.172 4.527 -0.001 0.000 0.325 101 F C 0.343 176.064 175.800 -0.132 0.000 1.066 101 F CA -0.804 57.160 58.000 -0.060 0.000 0.946 101 F CB 1.819 40.808 39.000 -0.018 0.000 1.199 101 F HN 0.577 nan 8.300 nan 0.000 0.473 102 E N 1.061 121.116 120.200 -0.241 0.000 2.288 102 E HA 0.672 5.021 4.350 -0.001 0.000 0.268 102 E C -2.024 174.191 176.600 -0.643 0.000 0.885 102 E CA -0.755 55.428 56.400 -0.362 0.000 0.767 102 E CB 2.370 31.841 29.700 -0.382 0.000 1.220 102 E HN 0.403 nan 8.360 nan 0.000 0.427 103 F N 0.956 120.878 119.950 -0.046 0.000 2.536 103 F HA 0.305 4.831 4.527 -0.001 0.000 0.322 103 F C 0.243 176.056 175.800 0.022 0.000 1.144 103 F CA -0.908 57.104 58.000 0.020 0.000 0.924 103 F CB 2.451 41.489 39.000 0.063 0.000 1.181 103 F HN 0.419 nan 8.300 nan 0.000 0.438 104 S N 3.413 119.200 115.700 0.144 0.000 2.545 104 S HA 0.553 5.022 4.470 -0.001 0.000 0.275 104 S C -1.050 173.643 174.600 0.155 0.000 1.299 104 S CA -0.320 57.919 58.200 0.065 0.000 1.048 104 S CB 0.239 63.435 63.200 -0.007 0.000 0.938 104 S HN 0.516 nan 8.310 nan 0.000 0.496 105 Y N 1.726 122.043 120.300 0.028 0.000 2.512 105 Y HA 0.617 5.167 4.550 -0.001 0.000 0.348 105 Y C 0.097 175.984 175.900 -0.022 0.000 0.990 105 Y CA -1.067 57.040 58.100 0.011 0.000 1.033 105 Y CB 0.894 39.379 38.460 0.041 0.000 1.259 105 Y HN 0.450 nan 8.280 nan 0.000 0.461 106 D N 1.049 121.499 120.400 0.084 0.000 2.269 106 D HA 0.090 4.729 4.640 -0.001 0.000 0.220 106 D C 0.036 176.453 176.300 0.194 0.000 0.962 106 D CA 0.920 54.926 54.000 0.010 0.000 0.884 106 D CB 0.370 41.090 40.800 -0.133 0.000 1.023 106 D HN 0.427 nan 8.370 nan 0.000 0.484 107 R N 0.668 121.272 120.500 0.175 0.000 2.599 107 R HA 0.506 4.846 4.340 -0.001 0.000 0.295 107 R C -0.935 175.450 176.300 0.141 0.000 0.963 107 R CA -0.834 55.404 56.100 0.229 0.000 0.883 107 R CB 2.490 32.863 30.300 0.122 0.000 1.171 107 R HN 0.028 nan 8.270 nan 0.000 0.450 108 L N 3.073 124.282 121.223 -0.023 0.000 2.346 108 L HA 0.552 4.892 4.340 -0.001 0.000 0.276 108 L C -1.475 175.382 176.870 -0.023 0.000 1.006 108 L CA -0.886 53.783 54.840 -0.284 0.000 0.817 108 L CB 1.727 43.229 42.059 -0.927 0.000 1.272 108 L HN 0.527 nan 8.230 nan 0.000 0.421 109 L N 5.812 127.013 121.223 -0.036 0.000 2.356 109 L HA 0.624 4.964 4.340 -0.001 0.000 0.277 109 L C -1.130 175.746 176.870 0.009 0.000 0.996 109 L CA -0.118 54.736 54.840 0.023 0.000 0.822 109 L CB 1.443 43.495 42.059 -0.011 0.000 1.256 109 L HN 0.574 nan 8.230 nan 0.000 0.413 110 I N 5.585 126.182 120.570 0.045 0.000 2.304 110 I HA 0.553 4.722 4.170 -0.001 0.000 0.291 110 I C 0.349 176.499 176.117 0.055 0.000 1.018 110 I CA -0.047 61.298 61.300 0.074 0.000 1.260 110 I CB 1.523 39.581 38.000 0.097 0.000 1.390 110 I HN 0.808 nan 8.210 nan 0.000 0.475 111 A N 3.595 126.436 122.820 0.036 0.000 3.176 111 A HA 0.275 4.594 4.320 -0.001 0.000 0.265 111 A C 0.861 178.448 177.584 0.005 0.000 0.936 111 A CA -0.335 51.708 52.037 0.010 0.000 1.033 111 A CB -0.355 18.628 19.000 -0.029 0.000 1.158 111 A HN 0.724 nan 8.150 nan 0.000 0.485 112 T N -3.071 111.514 114.554 0.052 0.000 3.129 112 T HA 0.445 4.795 4.350 -0.001 0.000 0.251 112 T C 1.315 176.043 174.700 0.048 0.000 1.117 112 T CA 0.944 63.073 62.100 0.049 0.000 1.034 112 T CB -0.192 68.761 68.868 0.140 0.000 0.968 112 T HN 2.006 nan 8.240 nan 0.000 0.526 113 G N 1.483 110.315 108.800 0.053 0.000 2.601 113 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.252 113 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.252 113 G C -0.161 174.791 174.900 0.086 0.000 1.294 113 G CA 0.198 45.333 45.100 0.058 0.000 0.912 113 G HN 1.458 nan 8.290 nan 0.000 0.574 114 V N -2.158 117.805 119.914 0.082 0.000 3.113 114 V HA 1.005 5.124 4.120 -0.001 0.000 0.316 114 V C 0.159 176.294 176.094 0.068 0.000 1.125 114 V CA -0.147 62.207 62.300 0.091 0.000 1.026 114 V CB 1.800 33.698 31.823 0.125 0.000 1.080 114 V HN 1.630 nan 8.190 nan 0.000 0.444 115 R N 0.865 121.404 120.500 0.065 0.000 2.670 115 R HA 0.703 5.043 4.340 -0.001 0.000 0.289 115 R C -3.038 173.296 176.300 0.056 0.000 0.965 115 R CA -1.916 54.218 56.100 0.056 0.000 0.899 115 R CB 2.079 32.408 30.300 0.048 0.000 1.173 115 R HN 0.546 nan 8.270 nan 0.000 0.456 116 P HA -0.021 nan 4.420 nan 0.000 0.268 116 P C -0.299 177.032 177.300 0.051 0.000 1.204 116 P CA -0.280 62.857 63.100 0.061 0.000 0.768 116 P CB 0.886 32.628 31.700 0.070 0.000 0.842 117 V N 4.993 124.935 119.914 0.046 0.000 2.432 117 V HA 0.199 4.319 4.120 -0.001 0.000 0.275 117 V C 0.645 176.740 176.094 0.003 0.000 1.043 117 V CA -0.203 62.105 62.300 0.014 0.000 0.925 117 V CB 0.853 32.675 31.823 -0.001 0.000 0.985 117 V HN 0.527 nan 8.190 nan 0.000 0.466 118 M N 9.462 129.051 119.600 -0.019 0.000 2.055 118 M HA 0.517 4.997 4.480 -0.001 0.000 0.347 118 M C -2.514 173.670 176.300 -0.192 0.000 1.123 118 M CA -2.005 53.274 55.300 -0.036 0.000 1.035 118 M CB 0.925 33.547 32.600 0.037 0.000 1.484 118 M HN 0.317 nan 8.290 nan 0.000 0.428 119 P HA 0.083 nan 4.420 nan 0.000 0.270 119 P C -0.981 175.931 177.300 -0.647 0.000 1.223 119 P CA -0.104 62.543 63.100 -0.755 0.000 0.785 119 P CB 0.448 31.195 31.700 -1.589 0.000 0.923 120 E N 1.041 120.950 120.200 -0.484 0.000 2.148 120 E HA 0.061 4.411 4.350 -0.001 0.000 0.308 120 E C -0.810 175.693 176.600 -0.163 0.000 1.278 120 E CA 0.010 56.268 56.400 -0.236 0.000 1.368 120 E CB -0.462 29.154 29.700 -0.140 0.000 1.229 120 E HN 0.265 nan 8.360 nan 0.000 0.494 121 W N 1.152 122.415 121.300 -0.063 0.000 2.376 121 W HA 0.236 4.895 4.660 -0.001 0.000 0.322 121 W C 0.735 177.192 176.519 -0.103 0.000 1.160 121 W CA -1.275 55.980 57.345 -0.150 0.000 1.218 121 W CB 0.346 29.588 29.460 -0.362 0.000 1.205 121 W HN 0.280 nan 8.180 nan 0.000 0.559 122 E N 0.677 120.957 120.200 0.133 0.000 2.465 122 E HA 0.218 4.568 4.350 -0.001 0.000 0.260 122 E C 1.195 177.852 176.600 0.096 0.000 0.980 122 E CA 1.516 57.963 56.400 0.078 0.000 0.927 122 E CB 0.187 29.908 29.700 0.035 0.000 0.934 122 E HN 0.750 nan 8.360 nan 0.000 0.459 123 G N 4.505 113.393 108.800 0.147 0.000 2.175 123 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.244 123 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.244 123 G C 0.964 176.089 174.900 0.374 0.000 0.982 123 G CA 0.440 45.682 45.100 0.236 0.000 0.641 123 G HN 0.711 nan 8.290 nan 0.000 0.527 124 R N 0.115 120.831 120.500 0.359 0.000 2.159 124 R HA -0.167 4.173 4.340 -0.001 0.000 0.252 124 R C 1.375 177.799 176.300 0.208 0.000 1.144 124 R CA 2.121 58.434 56.100 0.355 0.000 0.961 124 R CB -0.234 30.188 30.300 0.202 0.000 0.877 124 R HN 0.428 nan 8.270 nan 0.000 0.444 125 D N -0.162 120.316 120.400 0.130 0.000 2.369 125 D HA 0.092 4.731 4.640 -0.001 0.000 0.211 125 D C 0.114 176.429 176.300 0.026 0.000 1.077 125 D CA 0.036 54.071 54.000 0.058 0.000 0.842 125 D CB 0.226 41.055 40.800 0.048 0.000 0.947 125 D HN 0.133 nan 8.370 nan 0.000 0.509 126 L N 1.822 123.071 121.223 0.043 0.000 2.514 126 L HA -0.041 4.298 4.340 -0.001 0.000 0.280 126 L C 1.063 177.899 176.870 -0.057 0.000 1.223 126 L CA 0.063 54.908 54.840 0.008 0.000 0.864 126 L CB 0.444 42.523 42.059 0.033 0.000 1.118 126 L HN -0.180 nan 8.230 nan 0.000 0.494 127 Q N 2.189 121.958 119.800 -0.050 0.000 2.315 127 Q HA 0.067 4.406 4.340 -0.001 0.000 0.289 127 Q C 1.098 177.038 176.000 -0.100 0.000 1.044 127 Q CA 1.048 56.805 55.803 -0.075 0.000 0.920 127 Q CB 0.725 29.449 28.738 -0.024 0.000 1.214 127 Q HN 0.953 nan 8.270 nan 0.000 0.392 128 G N 1.345 110.044 108.800 -0.168 0.000 2.195 128 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.246 128 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.246 128 G C 0.017 174.797 174.900 -0.201 0.000 0.984 128 G CA 0.046 45.102 45.100 -0.074 0.000 0.633 128 G HN 0.457 nan 8.290 nan 0.000 0.525 129 V N 3.291 122.980 119.914 -0.375 0.000 2.406 129 V HA 0.586 4.705 4.120 -0.001 0.000 0.272 129 V C 0.202 176.042 176.094 -0.424 0.000 1.043 129 V CA -0.496 61.596 62.300 -0.346 0.000 0.915 129 V CB 1.143 32.789 31.823 -0.295 0.000 0.988 129 V HN 0.363 nan 8.190 nan 0.000 0.466 130 H N 4.707 123.755 119.070 -0.037 0.000 2.768 130 H HA 0.590 5.145 4.556 -0.001 0.000 0.371 130 H C -0.809 174.551 175.328 0.053 0.000 1.151 130 H CA -0.619 55.443 56.048 0.023 0.000 1.165 130 H CB 2.446 32.234 29.762 0.043 0.000 1.722 130 H HN 0.428 nan 8.280 nan 0.000 0.543 131 L N 2.199 123.534 121.223 0.187 0.000 2.352 131 L HA 0.349 4.689 4.340 -0.001 0.000 0.269 131 L C -0.516 176.437 176.870 0.138 0.000 1.034 131 L CA -1.081 53.847 54.840 0.145 0.000 0.806 131 L CB 1.434 43.559 42.059 0.109 0.000 1.244 131 L HN 0.197 nan 8.230 nan 0.000 0.447 132 L N 2.255 123.540 121.223 0.103 0.000 2.345 132 L HA 0.402 4.742 4.340 -0.001 0.000 0.274 132 L C -0.168 176.741 176.870 0.065 0.000 0.999 132 L CA 0.209 55.093 54.840 0.073 0.000 0.849 132 L CB 1.021 43.106 42.059 0.043 0.000 1.220 132 L HN 0.613 nan 8.230 nan 0.000 0.422 133 K N 1.776 122.222 120.400 0.076 0.000 2.703 133 K HA 0.330 4.650 4.320 -0.001 0.000 0.196 133 K C 0.221 176.908 176.600 0.144 0.000 1.457 133 K CA 1.104 57.444 56.287 0.090 0.000 1.115 133 K CB 0.477 33.027 32.500 0.083 0.000 1.661 133 K HN 0.633 nan 8.250 nan 0.000 0.552 134 T N -1.907 112.722 114.554 0.124 0.000 2.949 134 T HA 0.415 4.765 4.350 -0.001 0.000 0.287 134 T C 1.460 176.178 174.700 0.031 0.000 1.034 134 T CA -0.663 61.510 62.100 0.121 0.000 1.018 134 T CB 0.983 69.868 68.868 0.029 0.000 1.135 134 T HN 0.002 nan 8.240 nan 0.000 0.532 135 I N 1.156 121.649 120.570 -0.128 0.000 2.163 135 I HA -0.049 4.121 4.170 -0.001 0.000 0.243 135 I C -0.752 175.326 176.117 -0.064 0.000 1.085 135 I CA 1.134 62.365 61.300 -0.114 0.000 1.347 135 I CB -1.016 36.849 38.000 -0.225 0.000 1.044 135 I HN 0.548 nan 8.210 nan 0.000 0.408 136 P HA -0.170 nan 4.420 nan 0.000 0.216 136 P C 0.971 178.278 177.300 0.011 0.000 1.150 136 P CA 1.492 64.577 63.100 -0.025 0.000 0.843 136 P CB -0.085 31.601 31.700 -0.025 0.000 0.787 137 D N -0.652 119.763 120.400 0.024 0.000 2.104 137 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 137 D C 2.018 178.335 176.300 0.027 0.000 0.994 137 D CA 1.740 55.774 54.000 0.056 0.000 0.830 137 D CB -0.832 40.008 40.800 0.068 0.000 0.959 137 D HN 0.080 nan 8.370 nan 0.000 0.452 138 A N 1.278 124.100 122.820 0.004 0.000 1.898 138 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 138 A C 2.037 179.603 177.584 -0.030 0.000 1.181 138 A CA 1.246 53.268 52.037 -0.025 0.000 0.620 138 A CB -0.282 18.707 19.000 -0.018 0.000 0.819 138 A HN 0.054 nan 8.150 nan 0.000 0.442 139 E N 0.007 120.199 120.200 -0.013 0.000 2.077 139 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 139 E C 2.149 178.751 176.600 0.004 0.000 0.989 139 E CA 0.933 57.329 56.400 -0.006 0.000 0.800 139 E CB -0.379 29.320 29.700 -0.002 0.000 0.746 139 E HN 0.588 nan 8.360 nan 0.000 0.452 140 R N 0.255 120.770 120.500 0.025 0.000 2.096 140 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 140 R C 2.525 178.816 176.300 -0.014 0.000 1.127 140 R CA 0.896 57.042 56.100 0.077 0.000 0.968 140 R CB -0.248 30.156 30.300 0.173 0.000 0.861 140 R HN 0.181 nan 8.270 nan 0.000 0.440 141 I N 0.589 121.040 120.570 -0.198 0.000 2.252 141 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 141 I C 2.104 178.141 176.117 -0.134 0.000 1.102 141 I CA 1.152 62.215 61.300 -0.395 0.000 1.385 141 I CB -0.147 37.685 38.000 -0.280 0.000 1.064 141 I HN 0.152 nan 8.210 nan 0.000 0.414 142 L N 0.382 121.568 121.223 -0.061 0.000 2.131 142 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 142 L C 2.539 179.411 176.870 0.004 0.000 1.092 142 L CA 1.024 55.854 54.840 -0.016 0.000 0.759 142 L CB -0.469 41.582 42.059 -0.013 0.000 0.903 142 L HN 0.149 nan 8.230 nan 0.000 0.435 143 K N 0.043 120.448 120.400 0.010 0.000 2.057 143 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 143 K C 2.012 178.639 176.600 0.045 0.000 1.050 143 K CA 1.763 58.069 56.287 0.032 0.000 0.935 143 K CB -0.588 31.939 32.500 0.045 0.000 0.715 143 K HN 0.111 nan 8.250 nan 0.000 0.439 144 T N 1.353 115.943 114.554 0.060 0.000 2.720 144 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 144 T C 1.749 176.478 174.700 0.049 0.000 1.037 144 T CA 1.588 63.739 62.100 0.084 0.000 1.144 144 T CB -0.211 68.758 68.868 0.170 0.000 0.864 144 T HN 0.115 nan 8.240 nan 0.000 0.444 145 L N 0.465 121.711 121.223 0.037 0.000 2.093 145 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 145 L C 2.909 179.799 176.870 0.034 0.000 1.085 145 L CA 1.123 55.989 54.840 0.043 0.000 0.755 145 L CB -0.346 41.751 42.059 0.064 0.000 0.904 145 L HN 0.160 nan 8.230 nan 0.000 0.435 146 E N -0.287 119.930 120.200 0.030 0.000 2.112 146 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 146 E C 2.015 178.629 176.600 0.024 0.000 0.979 146 E CA 1.773 58.188 56.400 0.025 0.000 0.814 146 E CB 0.219 29.932 29.700 0.021 0.000 0.762 146 E HN 0.537 nan 8.360 nan 0.000 0.460 147 T N -2.012 112.558 114.554 0.027 0.000 3.022 147 T HA 0.181 4.531 4.350 -0.001 0.000 0.250 147 T C 0.775 175.489 174.700 0.023 0.000 1.060 147 T CA -0.353 61.762 62.100 0.025 0.000 1.013 147 T CB 0.318 69.202 68.868 0.027 0.000 0.982 147 T HN -0.105 nan 8.240 nan 0.000 0.508 148 N N 1.966 120.680 118.700 0.025 0.000 2.328 148 N HA 0.296 5.036 4.740 -0.001 0.000 0.299 148 N C -0.925 174.595 175.510 0.016 0.000 1.179 148 N CA -0.854 52.208 53.050 0.020 0.000 0.793 148 N CB 1.791 40.291 38.487 0.023 0.000 1.366 148 N HN 0.264 nan 8.380 nan 0.000 0.493 149 K N 0.565 120.971 120.400 0.011 0.000 2.206 149 K HA 0.234 4.553 4.320 -0.001 0.000 0.268 149 K C -0.690 175.912 176.600 0.002 0.000 1.111 149 K CA -0.308 55.984 56.287 0.009 0.000 0.955 149 K CB -0.077 32.428 32.500 0.008 0.000 1.406 149 K HN 0.170 nan 8.250 nan 0.000 0.427 150 V N 4.210 124.125 119.914 0.001 0.000 2.385 150 V HA 0.047 4.167 4.120 -0.001 0.000 0.269 150 V C 1.260 177.346 176.094 -0.013 0.000 1.043 150 V CA -0.244 62.046 62.300 -0.015 0.000 0.906 150 V CB 0.625 32.433 31.823 -0.024 0.000 0.995 150 V HN 0.863 nan 8.190 nan 0.000 0.467 151 E N 2.260 122.448 120.200 -0.020 0.000 2.367 151 E HA 0.180 4.530 4.350 -0.001 0.000 0.204 151 E C -0.427 176.157 176.600 -0.027 0.000 0.840 151 E CA -0.321 56.071 56.400 -0.013 0.000 1.051 151 E CB 0.696 30.394 29.700 -0.004 0.000 1.051 151 E HN 0.582 nan 8.360 nan 0.000 0.509 152 D N 2.027 122.402 120.400 -0.042 0.000 2.303 152 D HA 0.354 4.994 4.640 -0.001 0.000 0.236 152 D C -0.886 175.346 176.300 -0.113 0.000 1.068 152 D CA -0.358 53.611 54.000 -0.053 0.000 0.830 152 D CB 2.901 43.687 40.800 -0.024 0.000 1.109 152 D HN -0.097 nan 8.370 nan 0.000 0.496 153 V N 2.221 122.041 119.914 -0.157 0.000 2.495 153 V HA 0.371 4.491 4.120 -0.001 0.000 0.298 153 V C 0.259 176.250 176.094 -0.171 0.000 1.031 153 V CA -0.484 61.646 62.300 -0.283 0.000 0.871 153 V CB 2.122 33.566 31.823 -0.632 0.000 0.988 153 V HN 0.477 nan 8.190 nan 0.000 0.432 154 T N 6.006 120.473 114.554 -0.146 0.000 2.797 154 T HA 0.667 5.017 4.350 -0.001 0.000 0.279 154 T C -0.365 174.312 174.700 -0.038 0.000 0.991 154 T CA -0.163 61.902 62.100 -0.059 0.000 0.979 154 T CB 1.095 69.954 68.868 -0.014 0.000 0.943 154 T HN 0.387 nan 8.240 nan 0.000 0.444 155 I N 4.088 124.674 120.570 0.027 0.000 2.378 155 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 155 I C -0.378 175.799 176.117 0.101 0.000 0.992 155 I CA -0.989 60.360 61.300 0.081 0.000 1.154 155 I CB 1.351 39.426 38.000 0.125 0.000 1.315 155 I HN 0.371 nan 8.210 nan 0.000 0.448 156 I N 5.491 126.144 120.570 0.139 0.000 2.304 156 I HA 0.514 4.684 4.170 -0.001 0.000 0.291 156 I C 0.709 176.939 176.117 0.188 0.000 1.018 156 I CA -0.155 61.255 61.300 0.184 0.000 1.260 156 I CB 0.045 38.217 38.000 0.286 0.000 1.390 156 I HN 0.816 nan 8.210 nan 0.000 0.475 157 G N 4.135 113.032 108.800 0.162 0.000 2.785 157 G HA2 0.067 4.027 3.960 -0.001 0.000 0.686 157 G HA3 0.067 4.027 3.960 -0.001 0.000 0.686 157 G C 0.119 175.076 174.900 0.096 0.000 1.155 157 G CA -0.494 44.696 45.100 0.150 0.000 0.760 157 G HN 0.980 nan 8.290 nan 0.000 0.624 158 G N 0.366 109.209 108.800 0.071 0.000 3.152 158 G HA2 0.904 4.863 3.960 -0.001 0.000 0.157 158 G HA3 0.904 4.863 3.960 -0.001 0.000 0.157 158 G C 1.441 176.330 174.900 -0.018 0.000 1.786 158 G CA 1.356 46.459 45.100 0.005 0.000 1.055 158 G HN 2.789 nan 8.290 nan 0.000 0.528 159 G N -2.040 106.730 108.800 -0.050 0.000 2.828 159 G HA2 0.271 4.231 3.960 -0.001 0.000 0.463 159 G HA3 0.271 4.231 3.960 -0.001 0.000 0.463 159 G C 1.092 175.958 174.900 -0.057 0.000 1.394 159 G CA 0.706 45.770 45.100 -0.060 0.000 0.862 159 G HN 1.629 nan 8.290 nan 0.000 0.540 160 A N -0.541 122.255 122.820 -0.040 0.000 1.865 160 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 160 A C 2.614 180.183 177.584 -0.025 0.000 1.191 160 A CA 2.500 54.523 52.037 -0.022 0.000 0.623 160 A CB -0.450 18.543 19.000 -0.011 0.000 0.826 160 A HN 1.077 nan 8.150 nan 0.000 0.444 161 I N -0.392 120.164 120.570 -0.023 0.000 2.226 161 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 161 I C 2.728 178.838 176.117 -0.011 0.000 1.100 161 I CA 1.076 62.362 61.300 -0.023 0.000 1.374 161 I CB -0.766 37.230 38.000 -0.007 0.000 1.057 161 I HN 0.401 nan 8.210 nan 0.000 0.413 162 G N 1.286 110.087 108.800 0.002 0.000 2.446 162 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 162 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 162 G C 1.723 176.629 174.900 0.010 0.000 1.168 162 G CA 0.626 45.741 45.100 0.024 0.000 0.771 162 G HN 0.257 nan 8.290 nan 0.000 0.551 163 L N -0.075 121.110 121.223 -0.064 0.000 2.056 163 L HA -0.019 4.321 4.340 -0.001 0.000 0.207 163 L C 2.898 179.836 176.870 0.113 0.000 1.078 163 L CA 1.172 55.941 54.840 -0.118 0.000 0.749 163 L CB -0.396 41.423 42.059 -0.399 0.000 0.901 163 L HN 0.273 nan 8.230 nan 0.000 0.433 164 E N -0.441 119.785 120.200 0.042 0.000 2.077 164 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 164 E C 2.257 178.807 176.600 -0.083 0.000 0.989 164 E CA 1.132 57.531 56.400 -0.002 0.000 0.800 164 E CB -0.020 29.618 29.700 -0.104 0.000 0.746 164 E HN 0.346 nan 8.360 nan 0.000 0.452 165 M N -0.038 119.512 119.600 -0.083 0.000 2.319 165 M HA -0.010 4.470 4.480 -0.001 0.000 0.265 165 M C 2.325 178.624 176.300 -0.000 0.000 1.068 165 M CA 0.788 55.994 55.300 -0.156 0.000 1.118 165 M CB -0.833 31.720 32.600 -0.080 0.000 1.395 165 M HN 0.086 nan 8.290 nan 0.000 0.435 166 A N 0.242 123.155 122.820 0.155 0.000 1.908 166 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 166 A C 2.149 179.843 177.584 0.184 0.000 1.181 166 A CA 2.086 54.274 52.037 0.253 0.000 0.627 166 A CB -0.770 18.414 19.000 0.307 0.000 0.818 166 A HN 0.586 nan 8.150 nan 0.000 0.445 167 E N -0.831 119.447 120.200 0.130 0.000 2.038 167 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 167 E C 2.002 178.574 176.600 -0.046 0.000 1.000 167 E CA 1.790 58.187 56.400 -0.005 0.000 0.803 167 E CB -0.311 29.384 29.700 -0.009 0.000 0.750 167 E HN 0.492 nan 8.360 nan 0.000 0.448 168 T N 0.161 114.636 114.554 -0.133 0.000 2.699 168 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 168 T C 1.323 175.901 174.700 -0.202 0.000 1.036 168 T CA 1.554 63.505 62.100 -0.248 0.000 1.147 168 T CB -0.342 68.239 68.868 -0.478 0.000 0.862 168 T HN 0.178 nan 8.240 nan 0.000 0.446 169 F N 0.482 120.427 119.950 -0.008 0.000 2.367 169 F HA 0.071 4.598 4.527 -0.001 0.000 0.298 169 F C 2.343 178.149 175.800 0.010 0.000 1.094 169 F CA -0.187 57.814 58.000 0.001 0.000 1.409 169 F CB -0.908 38.096 39.000 0.007 0.000 1.064 169 F HN -0.019 nan 8.300 nan 0.000 0.528 170 V N -0.113 119.904 119.914 0.171 0.000 2.358 170 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 170 V C 2.096 178.231 176.094 0.068 0.000 1.047 170 V CA 1.828 64.191 62.300 0.105 0.000 1.035 170 V CB -0.526 31.329 31.823 0.054 0.000 0.658 170 V HN 0.283 nan 8.190 nan 0.000 0.452 171 E N -0.117 120.101 120.200 0.031 0.000 2.204 171 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 171 E C 1.896 178.517 176.600 0.035 0.000 0.990 171 E CA 0.845 57.256 56.400 0.018 0.000 0.821 171 E CB -0.103 29.593 29.700 -0.007 0.000 0.750 171 E HN 0.511 nan 8.360 nan 0.000 0.477 172 L N -0.398 120.860 121.223 0.059 0.000 2.599 172 L HA 0.121 4.460 4.340 -0.001 0.000 0.230 172 L C 1.189 178.108 176.870 0.082 0.000 1.141 172 L CA 0.285 55.170 54.840 0.075 0.000 0.877 172 L CB 0.114 42.243 42.059 0.117 0.000 1.009 172 L HN 0.254 nan 8.230 nan 0.000 0.447 173 G N -0.241 108.606 108.800 0.078 0.000 2.132 173 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.228 173 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.228 173 G C 0.131 175.071 174.900 0.068 0.000 1.000 173 G CA -0.219 44.921 45.100 0.066 0.000 0.693 173 G HN 0.157 nan 8.290 nan 0.000 0.515 174 K N 0.038 120.492 120.400 0.091 0.000 2.087 174 K HA 0.486 4.806 4.320 -0.001 0.000 0.255 174 K C 0.277 176.914 176.600 0.061 0.000 0.988 174 K CA -0.864 55.462 56.287 0.066 0.000 0.915 174 K CB 1.294 33.831 32.500 0.062 0.000 1.043 174 K HN 0.255 nan 8.250 nan 0.000 0.457 175 K N 1.506 121.925 120.400 0.030 0.000 2.285 175 K HA 0.219 4.539 4.320 -0.001 0.000 0.286 175 K C -0.940 175.674 176.600 0.023 0.000 1.072 175 K CA -0.374 55.933 56.287 0.033 0.000 0.913 175 K CB 0.566 33.074 32.500 0.015 0.000 1.067 175 K HN 0.217 nan 8.250 nan 0.000 0.479 176 V N 5.225 125.173 119.914 0.057 0.000 2.459 176 V HA 0.443 4.563 4.120 -0.001 0.000 0.295 176 V C -0.167 175.958 176.094 0.051 0.000 1.029 176 V CA -0.845 61.490 62.300 0.058 0.000 0.874 176 V CB 1.423 33.324 31.823 0.129 0.000 0.985 176 V HN 0.772 nan 8.190 nan 0.000 0.438 177 R N 5.547 126.059 120.500 0.019 0.000 2.670 177 R HA 0.856 5.195 4.340 -0.001 0.000 0.289 177 R C -0.938 175.378 176.300 0.027 0.000 0.965 177 R CA -0.680 55.421 56.100 0.002 0.000 0.899 177 R CB 1.842 32.105 30.300 -0.061 0.000 1.173 177 R HN 0.858 nan 8.270 nan 0.000 0.456 178 M N 3.541 123.164 119.600 0.038 0.000 2.464 178 M HA 0.488 4.967 4.480 -0.001 0.000 0.308 178 M C -1.264 175.063 176.300 0.045 0.000 1.127 178 M CA -0.903 54.430 55.300 0.055 0.000 0.913 178 M CB 2.225 34.871 32.600 0.077 0.000 1.689 178 M HN 0.411 nan 8.290 nan 0.000 0.445 179 I N 2.844 123.450 120.570 0.059 0.000 2.390 179 I HA 0.297 4.466 4.170 -0.001 0.000 0.283 179 I C -0.146 176.026 176.117 0.091 0.000 1.016 179 I CA -0.527 60.809 61.300 0.060 0.000 1.151 179 I CB 1.513 39.546 38.000 0.055 0.000 1.293 179 I HN 0.814 nan 8.210 nan 0.000 0.458 180 E N 6.663 126.921 120.200 0.097 0.000 2.283 180 E HA 0.518 4.868 4.350 -0.001 0.000 0.271 180 E C -0.708 175.966 176.600 0.122 0.000 1.031 180 E CA -0.953 55.518 56.400 0.118 0.000 0.868 180 E CB 1.289 31.070 29.700 0.136 0.000 1.094 180 E HN 0.463 nan 8.360 nan 0.000 0.401 181 R N 1.856 122.442 120.500 0.144 0.000 2.349 181 R HA 0.219 4.559 4.340 -0.001 0.000 0.299 181 R C 0.611 176.975 176.300 0.107 0.000 1.027 181 R CA -0.568 55.611 56.100 0.133 0.000 0.958 181 R CB 0.670 31.067 30.300 0.162 0.000 1.047 181 R HN 0.619 nan 8.270 nan 0.000 0.468 182 N N 2.204 120.946 118.700 0.070 0.000 2.270 182 N HA -0.151 4.588 4.740 -0.001 0.000 0.181 182 N C 0.771 176.292 175.510 0.018 0.000 1.016 182 N CA 1.428 54.508 53.050 0.050 0.000 0.870 182 N CB -0.011 38.498 38.487 0.036 0.000 0.979 182 N HN 0.635 nan 8.380 nan 0.000 0.431 183 D N -0.242 120.133 120.400 -0.041 0.000 2.218 183 D HA -0.156 4.484 4.640 -0.001 0.000 0.204 183 D C 0.902 177.090 176.300 -0.186 0.000 0.976 183 D CA 1.352 55.262 54.000 -0.150 0.000 0.853 183 D CB -0.500 40.146 40.800 -0.258 0.000 0.939 183 D HN 0.297 nan 8.370 nan 0.000 0.481 184 H N -0.496 118.607 119.070 0.056 0.000 2.505 184 H HA 0.357 4.912 4.556 -0.001 0.000 0.289 184 H C 0.065 175.424 175.328 0.051 0.000 1.052 184 H CA -0.631 55.447 56.048 0.049 0.000 1.156 184 H CB -0.151 29.642 29.762 0.052 0.000 1.507 184 H HN 0.233 nan 8.280 nan 0.000 0.548 185 I N 0.458 121.114 120.570 0.143 0.000 2.533 185 I HA 0.067 4.237 4.170 -0.001 0.000 0.284 185 I C 1.345 177.521 176.117 0.098 0.000 1.109 185 I CA 0.695 62.068 61.300 0.120 0.000 1.412 185 I CB 0.931 38.991 38.000 0.100 0.000 1.396 185 I HN 0.413 nan 8.210 nan 0.000 0.543 186 G N 3.658 112.516 108.800 0.096 0.000 2.184 186 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.264 186 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.264 186 G C 0.940 175.864 174.900 0.039 0.000 0.975 186 G CA 0.767 45.907 45.100 0.067 0.000 0.642 186 G HN 0.708 nan 8.290 nan 0.000 0.536 187 T N -1.757 112.834 114.554 0.062 0.000 2.896 187 T HA 0.291 4.640 4.350 -0.001 0.000 0.263 187 T C 2.285 176.959 174.700 -0.044 0.000 1.050 187 T CA 1.481 63.606 62.100 0.041 0.000 1.140 187 T CB -0.011 68.939 68.868 0.137 0.000 0.877 187 T HN 0.455 nan 8.240 nan 0.000 0.457 188 I N -1.841 118.687 120.570 -0.070 0.000 2.900 188 I HA 0.287 4.456 4.170 -0.001 0.000 0.251 188 I C 0.182 176.052 176.117 -0.412 0.000 1.102 188 I CA -0.135 61.023 61.300 -0.237 0.000 1.457 188 I CB 0.217 38.105 38.000 -0.185 0.000 1.285 188 I HN 0.102 nan 8.210 nan 0.000 0.459 189 Y N 1.436 121.726 120.300 -0.017 0.000 2.409 189 Y HA 0.289 4.839 4.550 -0.001 0.000 0.339 189 Y C -0.102 175.802 175.900 0.007 0.000 1.033 189 Y CA -1.297 56.800 58.100 -0.006 0.000 1.094 189 Y CB 0.811 39.263 38.460 -0.013 0.000 1.210 189 Y HN -0.011 nan 8.280 nan 0.000 0.456 190 D N 0.867 121.366 120.400 0.165 0.000 2.362 190 D HA 0.004 4.643 4.640 -0.001 0.000 0.238 190 D C 1.231 177.607 176.300 0.126 0.000 1.212 190 D CA 0.632 54.700 54.000 0.114 0.000 0.902 190 D CB 0.992 41.850 40.800 0.098 0.000 1.180 190 D HN 0.900 nan 8.370 nan 0.000 0.445 191 G N 0.934 109.791 108.800 0.095 0.000 2.440 191 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 191 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 191 G C 1.065 176.001 174.900 0.061 0.000 1.154 191 G CA 1.119 46.273 45.100 0.089 0.000 0.767 191 G HN 0.620 nan 8.290 nan 0.000 0.552 192 D N 0.262 120.689 120.400 0.046 0.000 2.178 192 D HA -0.094 4.546 4.640 -0.001 0.000 0.202 192 D C 2.235 178.522 176.300 -0.022 0.000 0.974 192 D CA 0.752 54.751 54.000 -0.003 0.000 0.841 192 D CB -0.398 40.420 40.800 0.031 0.000 0.953 192 D HN 0.249 nan 8.370 nan 0.000 0.478 193 M N 0.698 120.358 119.600 0.100 0.000 2.236 193 M HA 0.192 4.671 4.480 -0.001 0.000 0.266 193 M C 2.406 178.741 176.300 0.058 0.000 1.070 193 M CA 0.929 56.346 55.300 0.195 0.000 1.137 193 M CB -0.973 31.785 32.600 0.264 0.000 1.378 193 M HN 0.174 nan 8.290 nan 0.000 0.426 194 A N 0.336 123.161 122.820 0.008 0.000 2.070 194 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 194 A C 2.012 179.520 177.584 -0.126 0.000 1.159 194 A CA 1.330 53.297 52.037 -0.116 0.000 0.656 194 A CB -0.672 18.305 19.000 -0.038 0.000 0.800 194 A HN 0.561 nan 8.150 nan 0.000 0.453 195 E N -1.007 119.156 120.200 -0.062 0.000 2.097 195 E HA -0.262 4.088 4.350 -0.001 0.000 0.196 195 E C 1.641 178.127 176.600 -0.189 0.000 1.000 195 E CA 1.799 58.142 56.400 -0.095 0.000 0.804 195 E CB -0.395 29.112 29.700 -0.322 0.000 0.740 195 E HN 0.891 nan 8.360 nan 0.000 0.454 196 Y N 0.456 120.698 120.300 -0.096 0.000 2.274 196 Y HA -0.162 4.388 4.550 -0.001 0.000 0.290 196 Y C 2.215 178.075 175.900 -0.068 0.000 1.145 196 Y CA 0.623 58.647 58.100 -0.128 0.000 1.203 196 Y CB -0.181 38.157 38.460 -0.205 0.000 0.984 196 Y HN 0.030 nan 8.280 nan 0.000 0.533 197 I N -1.439 119.118 120.570 -0.022 0.000 2.202 197 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 197 I C 1.779 177.887 176.117 -0.014 0.000 1.091 197 I CA 1.432 62.681 61.300 -0.084 0.000 1.368 197 I CB -0.693 37.075 38.000 -0.386 0.000 1.058 197 I HN 0.171 nan 8.210 nan 0.000 0.410 198 Y N 1.341 121.655 120.300 0.023 0.000 2.165 198 Y HA -0.265 4.285 4.550 -0.001 0.000 0.286 198 Y C 2.671 178.601 175.900 0.050 0.000 1.155 198 Y CA 1.299 59.416 58.100 0.028 0.000 1.164 198 Y CB -0.352 38.096 38.460 -0.019 0.000 0.978 198 Y HN 0.035 nan 8.280 nan 0.000 0.513 199 K N -0.108 120.398 120.400 0.176 0.000 2.057 199 K HA -0.247 4.073 4.320 -0.001 0.000 0.207 199 K C 2.007 178.676 176.600 0.114 0.000 1.049 199 K CA 1.777 58.127 56.287 0.106 0.000 0.931 199 K CB -0.151 32.385 32.500 0.059 0.000 0.714 199 K HN 0.165 nan 8.250 nan 0.000 0.440 200 E N 0.810 121.112 120.200 0.170 0.000 2.106 200 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 200 E C 1.677 178.408 176.600 0.219 0.000 0.984 200 E CA 1.251 57.761 56.400 0.183 0.000 0.806 200 E CB -0.054 29.770 29.700 0.206 0.000 0.750 200 E HN 0.285 nan 8.360 nan 0.000 0.458 201 A N 0.600 123.616 122.820 0.327 0.000 1.858 201 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 201 A C 2.127 179.811 177.584 0.165 0.000 1.190 201 A CA 1.917 54.152 52.037 0.330 0.000 0.617 201 A CB -1.078 18.170 19.000 0.413 0.000 0.827 201 A HN 0.426 nan 8.150 nan 0.000 0.443 202 D N -0.624 119.851 120.400 0.125 0.000 2.116 202 D HA -0.236 4.404 4.640 -0.001 0.000 0.193 202 D C 1.959 178.199 176.300 -0.100 0.000 0.998 202 D CA 1.907 55.932 54.000 0.042 0.000 0.836 202 D CB -0.121 40.708 40.800 0.048 0.000 0.951 202 D HN 0.481 nan 8.370 nan 0.000 0.449 203 K N -0.862 119.460 120.400 -0.131 0.000 2.113 203 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 203 K C 1.346 177.570 176.600 -0.628 0.000 1.047 203 K CA 1.374 57.462 56.287 -0.332 0.000 0.928 203 K CB -0.073 32.259 32.500 -0.281 0.000 0.716 203 K HN 0.429 nan 8.250 nan 0.000 0.446 204 H N -0.940 117.948 119.070 -0.304 0.000 2.517 204 H HA 0.055 4.611 4.556 -0.001 0.000 0.282 204 H C -0.386 174.836 175.328 -0.176 0.000 1.023 204 H CA 0.325 56.209 56.048 -0.273 0.000 1.169 204 H CB 0.292 29.952 29.762 -0.169 0.000 1.454 204 H HN 0.349 nan 8.280 nan 0.000 0.556 205 H N -1.068 118.055 119.070 0.087 0.000 2.903 205 H HA -0.131 4.425 4.556 -0.001 0.000 0.285 205 H C 0.066 175.444 175.328 0.083 0.000 1.231 205 H CA 0.473 56.561 56.048 0.066 0.000 1.135 205 H CB -2.373 27.415 29.762 0.044 0.000 1.328 205 H HN 0.375 nan 8.280 nan 0.000 0.388 206 I N 1.666 122.336 120.570 0.166 0.000 2.291 206 I HA 0.059 4.229 4.170 -0.001 0.000 0.292 206 I C 1.090 177.288 176.117 0.135 0.000 1.064 206 I CA 0.124 61.523 61.300 0.165 0.000 1.269 206 I CB 0.977 39.110 38.000 0.222 0.000 1.418 206 I HN 0.135 nan 8.210 nan 0.000 0.485 207 E N 7.478 127.732 120.200 0.090 0.000 2.299 207 E HA 0.255 4.605 4.350 -0.001 0.000 0.272 207 E C -0.829 175.798 176.600 0.044 0.000 1.043 207 E CA -0.196 56.230 56.400 0.044 0.000 0.895 207 E CB 0.684 30.373 29.700 -0.017 0.000 1.011 207 E HN 0.500 nan 8.360 nan 0.000 0.432 208 I N 6.435 127.040 120.570 0.059 0.000 2.362 208 I HA 0.217 4.387 4.170 -0.001 0.000 0.289 208 I C -0.465 175.665 176.117 0.021 0.000 0.994 208 I CA -0.730 60.617 61.300 0.078 0.000 1.158 208 I CB 1.118 39.234 38.000 0.193 0.000 1.315 208 I HN 0.410 nan 8.210 nan 0.000 0.451 209 L N 6.371 127.595 121.223 0.002 0.000 2.272 209 L HA 0.465 4.804 4.340 -0.001 0.000 0.289 209 L C -0.017 176.863 176.870 0.017 0.000 1.032 209 L CA -0.363 54.465 54.840 -0.021 0.000 0.810 209 L CB 1.447 43.468 42.059 -0.065 0.000 1.205 209 L HN 0.549 nan 8.230 nan 0.000 0.422 210 T N 1.747 116.300 114.554 -0.001 0.000 2.929 210 T HA 0.169 4.519 4.350 -0.001 0.000 0.284 210 T C 0.644 175.353 174.700 0.015 0.000 1.014 210 T CA -0.499 61.606 62.100 0.008 0.000 1.051 210 T CB 0.993 69.831 68.868 -0.051 0.000 1.028 210 T HN 0.634 nan 8.240 nan 0.000 0.485 211 N N 2.005 120.723 118.700 0.030 0.000 2.689 211 N HA -0.191 4.548 4.740 -0.001 0.000 0.263 211 N C -0.505 175.024 175.510 0.032 0.000 0.987 211 N CA 0.804 53.871 53.050 0.029 0.000 0.782 211 N CB -0.323 38.174 38.487 0.016 0.000 0.903 211 N HN 0.774 nan 8.380 nan 0.000 0.547 212 E N 0.414 120.639 120.200 0.042 0.000 2.275 212 E HA 0.317 4.667 4.350 -0.001 0.000 0.270 212 E C -1.181 175.444 176.600 0.042 0.000 0.882 212 E CA -0.740 55.688 56.400 0.046 0.000 0.758 212 E CB 0.841 30.578 29.700 0.062 0.000 1.195 212 E HN 0.194 nan 8.360 nan 0.000 0.419 213 N N 2.827 121.542 118.700 0.025 0.000 2.408 213 N HA 0.216 4.956 4.740 -0.001 0.000 0.280 213 N C -0.655 174.812 175.510 -0.071 0.000 1.002 213 N CA -0.410 52.648 53.050 0.014 0.000 0.907 213 N CB 2.000 40.510 38.487 0.038 0.000 1.161 213 N HN 0.174 nan 8.380 nan 0.000 0.488 214 V N 3.147 122.955 119.914 -0.178 0.000 2.585 214 V HA -0.010 4.110 4.120 -0.001 0.000 0.296 214 V C 1.622 177.369 176.094 -0.579 0.000 1.035 214 V CA 0.474 62.461 62.300 -0.522 0.000 1.084 214 V CB 0.592 31.761 31.823 -1.090 0.000 0.953 214 V HN 0.766 nan 8.190 nan 0.000 0.483 215 K N 3.499 123.582 120.400 -0.528 0.000 2.436 215 K HA 0.653 4.973 4.320 -0.001 0.000 0.198 215 K C 0.305 176.658 176.600 -0.411 0.000 1.174 215 K CA 0.465 56.540 56.287 -0.353 0.000 0.951 215 K CB 1.075 33.485 32.500 -0.150 0.000 1.040 215 K HN 0.679 nan 8.250 nan 0.000 0.536 216 A N 0.836 123.340 122.820 -0.525 0.000 2.605 216 A HA 0.614 4.933 4.320 -0.001 0.000 0.294 216 A C -1.899 175.423 177.584 -0.437 0.000 1.062 216 A CA -0.796 50.981 52.037 -0.432 0.000 0.682 216 A CB 0.799 19.698 19.000 -0.168 0.000 1.278 216 A HN 0.121 nan 8.150 nan 0.000 0.410 217 F N 1.660 121.574 119.950 -0.060 0.000 2.415 217 F HA 0.580 5.106 4.527 -0.001 0.000 0.348 217 F C 0.653 176.440 175.800 -0.023 0.000 1.119 217 F CA -0.725 57.249 58.000 -0.043 0.000 1.069 217 F CB 1.632 40.631 39.000 -0.002 0.000 1.124 217 F HN 0.295 nan 8.300 nan 0.000 0.472 218 K N 1.698 122.193 120.400 0.158 0.000 2.156 218 K HA 0.878 5.197 4.320 -0.001 0.000 0.254 218 K C 0.131 176.768 176.600 0.061 0.000 0.950 218 K CA -0.645 55.687 56.287 0.074 0.000 0.849 218 K CB 1.955 34.471 32.500 0.028 0.000 1.100 218 K HN 0.874 nan 8.250 nan 0.000 0.434 219 G N 1.125 109.950 108.800 0.042 0.000 2.336 219 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.300 219 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.300 219 G C -0.086 174.829 174.900 0.024 0.000 1.375 219 G CA -0.505 44.612 45.100 0.028 0.000 0.885 219 G HN 0.476 nan 8.290 nan 0.000 0.599 220 N N 0.026 118.736 118.700 0.017 0.000 2.242 220 N HA 0.042 4.782 4.740 -0.001 0.000 0.198 220 N C 1.476 176.995 175.510 0.016 0.000 1.042 220 N CA 1.557 54.616 53.050 0.015 0.000 0.964 220 N CB -0.360 38.133 38.487 0.011 0.000 1.156 220 N HN 0.646 nan 8.380 nan 0.000 0.503 221 E N 0.189 120.397 120.200 0.013 0.000 2.102 221 E HA 0.058 4.408 4.350 -0.001 0.000 0.190 221 E C 0.059 176.664 176.600 0.008 0.000 0.971 221 E CA 0.202 56.609 56.400 0.011 0.000 0.821 221 E CB 0.369 30.075 29.700 0.010 0.000 0.777 221 E HN 0.308 nan 8.360 nan 0.000 0.460 222 R N 0.328 120.832 120.500 0.006 0.000 2.674 222 R HA 0.311 4.650 4.340 -0.001 0.000 0.266 222 R C -0.205 176.094 176.300 -0.001 0.000 1.016 222 R CA -0.707 55.391 56.100 -0.003 0.000 1.062 222 R CB 1.666 31.965 30.300 -0.002 0.000 1.142 222 R HN -0.089 nan 8.270 nan 0.000 0.517 223 V N -0.261 119.642 119.914 -0.018 0.000 2.843 223 V HA 0.052 4.171 4.120 -0.001 0.000 0.305 223 V C 0.740 176.828 176.094 -0.009 0.000 1.065 223 V CA 0.129 62.419 62.300 -0.015 0.000 1.116 223 V CB 0.730 32.509 31.823 -0.073 0.000 0.968 223 V HN 1.084 nan 8.190 nan 0.000 0.487 224 E N 2.144 122.348 120.200 0.006 0.000 2.603 224 E HA 0.593 4.942 4.350 -0.001 0.000 0.224 224 E C 0.364 176.972 176.600 0.014 0.000 0.896 224 E CA 0.325 56.727 56.400 0.005 0.000 1.224 224 E CB 1.179 30.883 29.700 0.007 0.000 1.206 224 E HN 1.036 nan 8.360 nan 0.000 0.576 225 A N 0.672 123.510 122.820 0.029 0.000 2.612 225 A HA 0.590 4.909 4.320 -0.001 0.000 0.293 225 A C -1.478 176.161 177.584 0.092 0.000 1.075 225 A CA -0.619 51.444 52.037 0.044 0.000 0.680 225 A CB 2.124 21.132 19.000 0.014 0.000 1.279 225 A HN 0.023 nan 8.150 nan 0.000 0.411 226 V N 1.387 121.367 119.914 0.110 0.000 2.448 226 V HA 0.482 4.602 4.120 -0.001 0.000 0.295 226 V C 0.036 176.134 176.094 0.008 0.000 1.025 226 V CA -0.420 61.977 62.300 0.161 0.000 0.859 226 V CB 1.494 33.456 31.823 0.230 0.000 0.988 226 V HN 0.917 nan 8.190 nan 0.000 0.431 227 E N 3.170 123.323 120.200 -0.078 0.000 2.175 227 E HA 0.622 4.971 4.350 -0.001 0.000 0.278 227 E C -0.335 176.153 176.600 -0.188 0.000 0.969 227 E CA -0.327 55.974 56.400 -0.166 0.000 0.796 227 E CB 1.643 31.253 29.700 -0.150 0.000 1.104 227 E HN 0.880 nan 8.360 nan 0.000 0.395 228 T N 0.288 114.743 114.554 -0.165 0.000 2.858 228 T HA 0.177 4.527 4.350 -0.001 0.000 0.285 228 T C 0.698 175.344 174.700 -0.091 0.000 1.052 228 T CA -0.449 61.586 62.100 -0.108 0.000 1.009 228 T CB 1.056 69.934 68.868 0.017 0.000 1.241 228 T HN 0.476 nan 8.240 nan 0.000 0.542 229 D N -0.489 119.881 120.400 -0.052 0.000 2.392 229 D HA -0.015 4.625 4.640 -0.001 0.000 0.228 229 D C 0.965 177.251 176.300 -0.023 0.000 1.003 229 D CA 0.654 54.634 54.000 -0.034 0.000 0.917 229 D CB -0.056 40.736 40.800 -0.014 0.000 0.890 229 D HN 0.694 nan 8.370 nan 0.000 0.532 230 K N -0.969 119.424 120.400 -0.012 0.000 2.477 230 K HA 0.438 4.757 4.320 -0.001 0.000 0.208 230 K C 0.535 177.123 176.600 -0.018 0.000 1.117 230 K CA 0.129 56.423 56.287 0.013 0.000 1.039 230 K CB 2.078 34.617 32.500 0.066 0.000 0.937 230 K HN 0.193 nan 8.250 nan 0.000 0.570 231 G N -0.108 108.600 108.800 -0.153 0.000 2.315 231 G HA2 0.158 4.117 3.960 -0.001 0.000 0.294 231 G HA3 0.158 4.117 3.960 -0.001 0.000 0.294 231 G C -1.523 172.964 174.900 -0.688 0.000 1.300 231 G CA -0.627 44.227 45.100 -0.410 0.000 0.843 231 G HN -0.159 nan 8.290 nan 0.000 0.527 232 T N 0.795 114.851 114.554 -0.830 0.000 2.881 232 T HA 0.638 4.988 4.350 -0.001 0.000 0.291 232 T C -1.540 172.785 174.700 -0.626 0.000 0.990 232 T CA -0.162 61.570 62.100 -0.613 0.000 0.976 232 T CB 0.830 69.534 68.868 -0.273 0.000 0.970 232 T HN 0.445 nan 8.240 nan 0.000 0.438 233 Y N 1.093 121.389 120.300 -0.007 0.000 2.409 233 Y HA 0.510 5.060 4.550 -0.001 0.000 0.343 233 Y C 0.495 176.393 175.900 -0.004 0.000 0.973 233 Y CA -1.395 56.702 58.100 -0.004 0.000 1.064 233 Y CB 1.418 39.876 38.460 -0.003 0.000 1.207 233 Y HN 0.401 nan 8.280 nan 0.000 0.452 234 K N 2.159 122.641 120.400 0.138 0.000 2.489 234 K HA 0.494 4.814 4.320 -0.001 0.000 0.278 234 K C -0.844 175.788 176.600 0.054 0.000 1.000 234 K CA 0.223 56.551 56.287 0.069 0.000 1.012 234 K CB 0.164 32.692 32.500 0.046 0.000 0.903 234 K HN 0.881 nan 8.250 nan 0.000 0.485 235 A N 4.121 126.953 122.820 0.020 0.000 2.491 235 A HA 0.240 4.560 4.320 -0.001 0.000 0.293 235 A C -0.873 176.686 177.584 -0.041 0.000 1.047 235 A CA -0.826 51.199 52.037 -0.020 0.000 0.735 235 A CB 1.070 20.055 19.000 -0.024 0.000 1.281 235 A HN 0.824 nan 8.150 nan 0.000 0.398 236 D N 1.075 121.439 120.400 -0.060 0.000 2.367 236 D HA 0.183 4.823 4.640 -0.001 0.000 0.207 236 D C 0.093 176.352 176.300 -0.068 0.000 1.034 236 D CA 0.733 54.702 54.000 -0.052 0.000 0.861 236 D CB 0.819 41.593 40.800 -0.042 0.000 0.943 236 D HN 0.403 nan 8.370 nan 0.000 0.515 237 L N 0.798 121.951 121.223 -0.118 0.000 2.543 237 L HA 0.321 4.660 4.340 -0.001 0.000 0.265 237 L C -1.841 174.920 176.870 -0.181 0.000 0.945 237 L CA -0.609 54.157 54.840 -0.123 0.000 0.869 237 L CB 2.381 44.326 42.059 -0.189 0.000 1.294 237 L HN -0.367 nan 8.230 nan 0.000 0.405 238 V N 5.095 124.916 119.914 -0.154 0.000 2.448 238 V HA 0.438 4.558 4.120 -0.001 0.000 0.295 238 V C -0.465 175.583 176.094 -0.076 0.000 1.025 238 V CA -0.547 61.628 62.300 -0.209 0.000 0.859 238 V CB 1.799 33.324 31.823 -0.498 0.000 0.988 238 V HN 0.559 nan 8.190 nan 0.000 0.431 239 L N 6.444 127.667 121.223 0.000 0.000 2.272 239 L HA 0.629 4.968 4.340 -0.001 0.000 0.289 239 L C -0.398 176.547 176.870 0.126 0.000 1.032 239 L CA 0.077 54.988 54.840 0.119 0.000 0.810 239 L CB 1.598 43.790 42.059 0.221 0.000 1.205 239 L HN 0.464 nan 8.230 nan 0.000 0.422 240 V N 4.365 124.373 119.914 0.157 0.000 2.364 240 V HA 0.412 4.531 4.120 -0.001 0.000 0.272 240 V C 0.355 176.562 176.094 0.188 0.000 1.036 240 V CA -0.180 62.258 62.300 0.230 0.000 0.880 240 V CB 1.013 33.030 31.823 0.324 0.000 0.991 240 V HN 0.831 nan 8.190 nan 0.000 0.460 241 S N 3.973 119.781 115.700 0.180 0.000 2.204 241 S HA 0.266 4.736 4.470 -0.001 0.000 0.147 241 S C 0.281 174.965 174.600 0.140 0.000 1.711 241 S CA -0.151 58.129 58.200 0.134 0.000 1.274 241 S CB 0.778 64.039 63.200 0.101 0.000 1.257 241 S HN 0.766 nan 8.310 nan 0.000 0.404 242 V N 0.117 120.128 119.914 0.162 0.000 3.528 242 V HA 0.813 4.933 4.120 -0.001 0.000 0.294 242 V C 0.766 176.963 176.094 0.172 0.000 1.404 242 V CA 0.404 62.818 62.300 0.189 0.000 1.065 242 V CB -0.160 31.805 31.823 0.237 0.000 0.904 242 V HN 0.856 nan 8.190 nan 0.000 0.435 243 G N -0.139 108.733 108.800 0.121 0.000 2.353 243 G HA2 0.480 4.440 3.960 -0.001 0.000 0.308 243 G HA3 0.480 4.440 3.960 -0.001 0.000 0.308 243 G C -1.249 173.702 174.900 0.085 0.000 1.418 243 G CA 0.057 45.226 45.100 0.116 0.000 0.966 243 G HN 1.398 nan 8.290 nan 0.000 0.638 244 V N -2.692 117.276 119.914 0.089 0.000 2.962 244 V HA 0.944 5.064 4.120 -0.001 0.000 0.313 244 V C -0.491 175.654 176.094 0.086 0.000 1.099 244 V CA -1.227 61.124 62.300 0.084 0.000 0.971 244 V CB 2.183 34.060 31.823 0.089 0.000 1.028 244 V HN 0.971 nan 8.190 nan 0.000 0.430 245 K N 2.601 123.041 120.400 0.066 0.000 2.397 245 K HA 0.602 4.922 4.320 -0.001 0.000 0.253 245 K C -2.975 173.654 176.600 0.049 0.000 0.932 245 K CA -2.219 54.092 56.287 0.039 0.000 0.795 245 K CB 2.693 35.200 32.500 0.011 0.000 1.159 245 K HN 0.537 nan 8.250 nan 0.000 0.424 246 P HA 0.001 nan 4.420 nan 0.000 0.264 246 P C -0.832 176.494 177.300 0.044 0.000 1.193 246 P CA -0.047 63.070 63.100 0.028 0.000 0.763 246 P CB 0.348 32.013 31.700 -0.059 0.000 0.810 247 N N 2.258 121.009 118.700 0.085 0.000 3.103 247 N HA 0.028 4.768 4.740 -0.001 0.000 0.305 247 N C 0.675 176.324 175.510 0.232 0.000 1.232 247 N CA 0.399 53.532 53.050 0.138 0.000 1.190 247 N CB -0.334 38.226 38.487 0.123 0.000 1.461 247 N HN 0.473 nan 8.380 nan 0.000 0.538 248 T N -4.579 110.044 114.554 0.114 0.000 3.058 248 T HA 0.108 4.457 4.350 -0.001 0.000 0.278 248 T C 0.903 175.512 174.700 -0.151 0.000 0.974 248 T CA -0.288 61.778 62.100 -0.057 0.000 0.893 248 T CB 0.387 69.188 68.868 -0.112 0.000 1.138 248 T HN -0.120 nan 8.240 nan 0.000 0.529 249 D N 2.272 122.681 120.400 0.016 0.000 2.190 249 D HA -0.093 4.546 4.640 -0.001 0.000 0.200 249 D C 1.583 177.895 176.300 0.021 0.000 0.992 249 D CA 1.285 55.290 54.000 0.009 0.000 0.854 249 D CB -0.477 40.355 40.800 0.053 0.000 0.936 249 D HN 0.722 nan 8.370 nan 0.000 0.462 250 F N -0.233 119.720 119.950 0.005 0.000 2.494 250 F HA 0.012 4.539 4.527 -0.001 0.000 0.298 250 F C 1.691 177.505 175.800 0.025 0.000 1.106 250 F CA 0.463 58.474 58.000 0.019 0.000 1.452 250 F CB -0.636 38.383 39.000 0.032 0.000 1.085 250 F HN -0.119 nan 8.300 nan 0.000 0.569 251 L N 0.215 121.052 121.223 -0.643 0.000 2.591 251 L HA 0.120 4.460 4.340 -0.001 0.000 0.228 251 L C 0.607 177.352 176.870 -0.208 0.000 1.133 251 L CA -0.106 54.439 54.840 -0.492 0.000 0.880 251 L CB -0.623 41.070 42.059 -0.609 0.000 1.033 251 L HN 0.015 nan 8.230 nan 0.000 0.450 252 E N 1.067 121.184 120.200 -0.139 0.000 2.558 252 E HA 0.152 4.502 4.350 -0.001 0.000 0.255 252 E C 1.093 177.666 176.600 -0.046 0.000 0.968 252 E CA 1.120 57.475 56.400 -0.075 0.000 0.939 252 E CB 0.173 29.846 29.700 -0.045 0.000 0.921 252 E HN 0.311 nan 8.360 nan 0.000 0.477 253 G N 2.814 111.590 108.800 -0.039 0.000 2.131 253 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.223 253 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.223 253 G C 0.747 175.640 174.900 -0.012 0.000 0.990 253 G CA 0.651 45.739 45.100 -0.020 0.000 0.671 253 G HN 0.740 nan 8.290 nan 0.000 0.521 254 T N -2.949 111.589 114.554 -0.027 0.000 3.001 254 T HA 0.273 4.622 4.350 -0.001 0.000 0.251 254 T C 1.163 175.855 174.700 -0.014 0.000 1.040 254 T CA 0.991 63.084 62.100 -0.011 0.000 0.985 254 T CB 0.133 68.986 68.868 -0.025 0.000 1.011 254 T HN 1.198 nan 8.240 nan 0.000 0.509 255 N N 0.173 118.856 118.700 -0.028 0.000 2.863 255 N HA -0.155 4.585 4.740 -0.001 0.000 0.245 255 N C -0.622 174.864 175.510 -0.040 0.000 1.001 255 N CA 0.470 53.503 53.050 -0.028 0.000 0.901 255 N CB -2.204 36.274 38.487 -0.015 0.000 1.124 255 N HN 0.721 nan 8.380 nan 0.000 0.582 256 I N 1.783 122.320 120.570 -0.054 0.000 2.581 256 I HA -0.036 4.134 4.170 -0.001 0.000 0.285 256 I C 1.159 177.230 176.117 -0.076 0.000 1.129 256 I CA 0.182 61.441 61.300 -0.068 0.000 1.397 256 I CB 0.245 38.192 38.000 -0.089 0.000 1.399 256 I HN 0.066 nan 8.210 nan 0.000 0.537 257 R N 4.121 124.579 120.500 -0.070 0.000 2.643 257 R HA 0.355 4.695 4.340 -0.001 0.000 0.270 257 R C -0.214 176.038 176.300 -0.081 0.000 1.061 257 R CA 0.221 56.279 56.100 -0.070 0.000 1.107 257 R CB 0.782 31.043 30.300 -0.065 0.000 0.999 257 R HN 0.526 nan 8.270 nan 0.000 0.460 258 T N 2.075 116.584 114.554 -0.075 0.000 2.933 258 T HA 0.180 4.530 4.350 -0.001 0.000 0.305 258 T C -0.737 173.925 174.700 -0.063 0.000 1.092 258 T CA -0.973 61.076 62.100 -0.084 0.000 1.008 258 T CB 1.154 69.964 68.868 -0.096 0.000 1.102 258 T HN 0.716 nan 8.240 nan 0.000 0.469 259 N N 1.289 119.949 118.700 -0.068 0.000 2.322 259 N HA 0.112 4.851 4.740 -0.001 0.000 0.270 259 N C 1.036 176.546 175.510 -0.001 0.000 1.286 259 N CA -0.004 53.032 53.050 -0.023 0.000 0.948 259 N CB -0.073 38.403 38.487 -0.019 0.000 1.164 259 N HN 0.719 nan 8.380 nan 0.000 0.551 260 H N -0.730 118.311 119.070 -0.049 0.000 2.387 260 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 260 H C 1.397 176.694 175.328 -0.052 0.000 1.099 260 H CA 2.456 58.480 56.048 -0.041 0.000 1.315 260 H CB 0.160 29.908 29.762 -0.023 0.000 1.380 260 H HN 0.718 nan 8.280 nan 0.000 0.513 261 K N -1.034 119.292 120.400 -0.123 0.000 2.487 261 K HA 0.129 4.448 4.320 -0.001 0.000 0.192 261 K C 1.032 177.516 176.600 -0.195 0.000 1.027 261 K CA 0.738 56.916 56.287 -0.183 0.000 1.054 261 K CB 0.366 32.804 32.500 -0.104 0.000 0.824 261 K HN 0.421 nan 8.250 nan 0.000 0.510 262 G N 0.630 109.321 108.800 -0.182 0.000 2.176 262 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.232 262 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.232 262 G C 0.195 174.989 174.900 -0.177 0.000 0.986 262 G CA -0.090 44.914 45.100 -0.160 0.000 0.643 262 G HN 0.662 nan 8.290 nan 0.000 0.522 263 A N 0.446 123.114 122.820 -0.253 0.000 2.409 263 A HA 0.670 4.989 4.320 -0.001 0.000 0.262 263 A C 0.717 178.204 177.584 -0.162 0.000 1.113 263 A CA -0.176 51.697 52.037 -0.273 0.000 0.790 263 A CB 0.145 18.830 19.000 -0.525 0.000 1.046 263 A HN 0.796 nan 8.150 nan 0.000 0.496 264 I N 2.929 123.427 120.570 -0.120 0.000 2.587 264 I HA 0.008 4.178 4.170 -0.001 0.000 0.284 264 I C 0.398 176.463 176.117 -0.088 0.000 1.134 264 I CA 0.031 61.273 61.300 -0.097 0.000 1.410 264 I CB 0.366 38.320 38.000 -0.077 0.000 1.392 264 I HN 0.580 nan 8.210 nan 0.000 0.545 265 E N 6.486 126.629 120.200 -0.094 0.000 2.366 265 E HA 0.180 4.529 4.350 -0.001 0.000 0.266 265 E C -0.405 176.128 176.600 -0.111 0.000 1.015 265 E CA -0.035 56.295 56.400 -0.115 0.000 0.906 265 E CB 1.283 30.898 29.700 -0.142 0.000 0.979 265 E HN 0.434 nan 8.360 nan 0.000 0.443 266 V N 0.578 120.435 119.914 -0.095 0.000 2.823 266 V HA 0.476 4.595 4.120 -0.001 0.000 0.312 266 V C 0.073 176.139 176.094 -0.045 0.000 1.072 266 V CA -1.297 60.974 62.300 -0.049 0.000 0.937 266 V CB 1.886 33.719 31.823 0.016 0.000 1.013 266 V HN 0.617 nan 8.190 nan 0.000 0.430 267 N N 3.361 122.037 118.700 -0.040 0.000 2.374 267 N HA 0.453 5.193 4.740 -0.001 0.000 0.284 267 N C 1.259 176.760 175.510 -0.014 0.000 1.280 267 N CA 0.072 53.101 53.050 -0.035 0.000 0.963 267 N CB 0.440 38.891 38.487 -0.060 0.000 1.141 267 N HN 0.970 nan 8.380 nan 0.000 0.565 268 A N -1.194 121.493 122.820 -0.222 0.000 2.032 268 A HA -0.165 4.155 4.320 -0.001 0.000 0.221 268 A C 1.050 178.451 177.584 -0.306 0.000 1.165 268 A CA 1.214 53.016 52.037 -0.392 0.000 0.645 268 A CB -1.156 17.352 19.000 -0.820 0.000 0.807 268 A HN 0.694 nan 8.150 nan 0.000 0.453 269 Y N -2.203 118.166 120.300 0.114 0.000 2.607 269 Y HA 0.266 4.815 4.550 -0.001 0.000 0.266 269 Y C 0.758 176.758 175.900 0.166 0.000 1.178 269 Y CA -0.241 57.940 58.100 0.136 0.000 1.226 269 Y CB 0.443 38.974 38.460 0.118 0.000 1.144 269 Y HN 0.120 nan 8.280 nan 0.000 0.528 270 M N -0.776 118.942 119.600 0.198 0.000 2.939 270 M HA -0.292 4.187 4.480 -0.001 0.000 0.202 270 M C -0.690 175.661 176.300 0.086 0.000 0.592 270 M CA 0.873 56.271 55.300 0.164 0.000 0.749 270 M CB -2.439 30.294 32.600 0.221 0.000 2.692 270 M HN 0.420 nan 8.290 nan 0.000 0.382 271 Q N 0.970 120.725 119.800 -0.075 0.000 2.261 271 Q HA 0.498 4.837 4.340 -0.001 0.000 0.252 271 Q C 1.144 177.023 176.000 -0.201 0.000 0.915 271 Q CA 0.161 55.738 55.803 -0.376 0.000 0.915 271 Q CB 1.305 29.831 28.738 -0.353 0.000 1.204 271 Q HN 0.461 nan 8.270 nan 0.000 0.421 272 T N -1.425 113.001 114.554 -0.214 0.000 2.753 272 T HA 0.031 4.381 4.350 -0.001 0.000 0.309 272 T C 1.149 175.778 174.700 -0.119 0.000 1.043 272 T CA -0.312 61.709 62.100 -0.132 0.000 0.964 272 T CB 0.367 69.174 68.868 -0.102 0.000 1.206 272 T HN 0.761 nan 8.240 nan 0.000 0.528 273 N N -0.502 118.146 118.700 -0.087 0.000 2.494 273 N HA -0.023 4.717 4.740 -0.001 0.000 0.182 273 N C 0.113 175.593 175.510 -0.050 0.000 1.076 273 N CA 0.083 53.094 53.050 -0.065 0.000 0.908 273 N CB -0.438 38.016 38.487 -0.055 0.000 0.967 273 N HN 0.384 nan 8.380 nan 0.000 0.449 274 V N 1.938 121.822 119.914 -0.050 0.000 2.432 274 V HA 0.077 4.197 4.120 -0.001 0.000 0.275 274 V C 0.418 176.502 176.094 -0.017 0.000 1.043 274 V CA -0.789 61.500 62.300 -0.018 0.000 0.925 274 V CB 1.094 32.920 31.823 0.005 0.000 0.985 274 V HN 0.233 nan 8.190 nan 0.000 0.466 275 Q N 4.284 124.088 119.800 0.007 0.000 2.304 275 Q HA -0.074 4.266 4.340 -0.001 0.000 0.315 275 Q C 0.527 176.577 176.000 0.083 0.000 1.075 275 Q CA 1.142 56.959 55.803 0.023 0.000 0.988 275 Q CB -0.054 28.704 28.738 0.034 0.000 1.146 275 Q HN 0.765 nan 8.270 nan 0.000 0.383 276 D N 1.197 121.655 120.400 0.096 0.000 3.046 276 D HA -0.158 4.482 4.640 -0.001 0.000 0.210 276 D C -1.097 175.386 176.300 0.305 0.000 1.124 276 D CA 1.061 55.217 54.000 0.261 0.000 0.986 276 D CB -1.358 39.614 40.800 0.287 0.000 1.118 276 D HN 0.304 nan 8.370 nan 0.000 0.416 277 V N 1.183 121.159 119.914 0.104 0.000 2.370 277 V HA 0.442 4.561 4.120 -0.001 0.000 0.283 277 V C 0.017 176.081 176.094 -0.050 0.000 1.023 277 V CA -0.597 61.748 62.300 0.075 0.000 0.857 277 V CB 1.248 33.087 31.823 0.026 0.000 0.985 277 V HN -0.048 nan 8.190 nan 0.000 0.443 278 Y N 2.267 122.560 120.300 -0.011 0.000 2.587 278 Y HA 0.877 5.426 4.550 -0.001 0.000 0.337 278 Y C 0.385 176.275 175.900 -0.016 0.000 1.065 278 Y CA -0.727 57.374 58.100 0.002 0.000 1.126 278 Y CB 2.110 40.580 38.460 0.018 0.000 1.279 278 Y HN 0.730 nan 8.280 nan 0.000 0.489 279 A N 0.521 123.422 122.820 0.136 0.000 2.587 279 A HA 0.984 5.303 4.320 -0.001 0.000 0.293 279 A C -1.698 175.918 177.584 0.053 0.000 1.087 279 A CA -0.235 51.842 52.037 0.067 0.000 0.692 279 A CB 1.478 20.488 19.000 0.017 0.000 1.291 279 A HN 1.277 nan 8.150 nan 0.000 0.407 280 A N -0.260 122.578 122.820 0.030 0.000 2.594 280 A HA 0.935 5.254 4.320 -0.001 0.000 0.296 280 A C 0.390 177.990 177.584 0.027 0.000 1.056 280 A CA 0.527 52.567 52.037 0.006 0.000 0.693 280 A CB 0.366 19.360 19.000 -0.011 0.000 1.278 280 A HN 2.966 nan 8.150 nan 0.000 0.408 281 G N 1.218 110.050 108.800 0.052 0.000 2.499 281 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.232 281 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.232 281 G C 0.237 175.281 174.900 0.240 0.000 1.251 281 G CA 0.772 45.925 45.100 0.089 0.000 0.917 281 G HN 0.935 nan 8.290 nan 0.000 0.580 282 D N 0.032 120.526 120.400 0.156 0.000 2.218 282 D HA -0.088 4.552 4.640 -0.001 0.000 0.204 282 D C 2.545 179.019 176.300 0.291 0.000 0.976 282 D CA 2.080 56.207 54.000 0.211 0.000 0.853 282 D CB -0.586 40.277 40.800 0.105 0.000 0.939 282 D HN 0.944 nan 8.370 nan 0.000 0.481 283 C N -0.408 118.991 119.300 0.165 0.000 2.522 283 C HA 0.626 5.086 4.460 -0.001 0.000 0.271 283 C C 1.206 176.217 174.990 0.035 0.000 1.425 283 C CA -0.532 58.548 59.018 0.102 0.000 1.751 283 C CB -1.047 26.739 27.740 0.076 0.000 1.775 283 C HN 0.122 nan 8.230 nan 0.000 0.557 284 A N 1.280 124.119 122.820 0.032 0.000 2.313 284 A HA 0.713 5.032 4.320 -0.001 0.000 0.323 284 A C 0.377 177.792 177.584 -0.281 0.000 1.133 284 A CA 0.388 52.376 52.037 -0.081 0.000 0.847 284 A CB 0.401 19.376 19.000 -0.042 0.000 1.308 284 A HN 0.665 nan 8.150 nan 0.000 0.475 285 T N -1.435 112.996 114.554 -0.205 0.000 2.849 285 T HA 0.554 4.904 4.350 -0.001 0.000 0.284 285 T C -0.493 174.084 174.700 -0.204 0.000 1.004 285 T CA -0.068 61.922 62.100 -0.184 0.000 1.021 285 T CB 0.273 69.196 68.868 0.092 0.000 1.013 285 T HN 0.600 nan 8.240 nan 0.000 0.527 286 H N -0.099 119.135 119.070 0.273 0.000 2.970 286 H HA 0.306 4.861 4.556 -0.001 0.000 0.315 286 H C -1.157 174.270 175.328 0.165 0.000 0.992 286 H CA -0.852 55.342 56.048 0.243 0.000 1.363 286 H CB 0.518 30.382 29.762 0.171 0.000 1.532 286 H HN 0.717 nan 8.280 nan 0.000 0.514 287 Y N 3.827 124.166 120.300 0.065 0.000 2.717 287 Y HA -0.048 4.502 4.550 -0.001 0.000 0.330 287 Y C -0.136 175.739 175.900 -0.041 0.000 1.217 287 Y CA 0.361 58.272 58.100 -0.315 0.000 1.506 287 Y CB 0.194 38.423 38.460 -0.385 0.000 1.268 287 Y HN 0.629 nan 8.280 nan 0.000 0.561 288 H N 6.586 125.149 119.070 -0.846 0.000 2.519 288 H HA 0.216 4.771 4.556 -0.001 0.000 0.316 288 H C 0.702 175.561 175.328 -0.782 0.000 1.065 288 H CA -0.254 55.456 56.048 -0.564 0.000 1.264 288 H CB 1.559 31.127 29.762 -0.323 0.000 1.413 288 H HN 0.771 nan 8.280 nan 0.000 0.465 289 V N 5.760 125.467 119.914 -0.344 0.000 2.324 289 V HA -0.273 3.846 4.120 -0.001 0.000 0.250 289 V C 2.140 178.214 176.094 -0.035 0.000 1.060 289 V CA 1.582 63.785 62.300 -0.162 0.000 1.042 289 V CB -0.345 31.402 31.823 -0.127 0.000 0.650 289 V HN 0.691 nan 8.190 nan 0.000 0.450 290 I N -0.617 120.063 120.570 0.184 0.000 2.628 290 I HA -0.026 4.144 4.170 -0.001 0.000 0.255 290 I C 2.271 178.335 176.117 -0.089 0.000 1.119 290 I CA 1.136 62.470 61.300 0.056 0.000 1.448 290 I CB -1.142 36.909 38.000 0.085 0.000 1.133 290 I HN 0.299 nan 8.210 nan 0.000 0.438 291 K N 1.129 121.371 120.400 -0.264 0.000 2.211 291 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 291 K C 0.151 176.638 176.600 -0.188 0.000 1.050 291 K CA 0.476 56.569 56.287 -0.324 0.000 0.945 291 K CB 0.014 32.204 32.500 -0.517 0.000 0.732 291 K HN 0.293 nan 8.250 nan 0.000 0.451 292 E N -0.321 119.735 120.200 -0.239 0.000 2.637 292 E HA -0.239 4.111 4.350 -0.001 0.000 0.265 292 E C -0.614 175.954 176.600 -0.052 0.000 1.073 292 E CA 0.407 56.707 56.400 -0.168 0.000 0.778 292 E CB -1.440 28.274 29.700 0.024 0.000 1.362 292 E HN 0.216 nan 8.360 nan 0.000 0.413 293 I N -0.575 119.888 120.570 -0.178 0.000 2.969 293 I HA 0.243 4.413 4.170 -0.001 0.000 0.307 293 I C -0.268 175.845 176.117 -0.007 0.000 1.149 293 I CA -0.880 60.429 61.300 0.016 0.000 1.008 293 I CB 1.531 39.535 38.000 0.006 0.000 1.232 293 I HN -0.020 nan 8.210 nan 0.000 0.435 294 H N 3.314 122.456 119.070 0.119 0.000 2.934 294 H HA 0.292 4.848 4.556 -0.001 0.000 0.273 294 H C -0.600 174.795 175.328 0.111 0.000 1.121 294 H CA 0.227 56.365 56.048 0.150 0.000 1.451 294 H CB 0.203 30.052 29.762 0.146 0.000 1.469 294 H HN 0.347 nan 8.280 nan 0.000 0.476 295 D N 0.537 121.045 120.400 0.179 0.000 2.564 295 D HA 0.127 4.767 4.640 -0.001 0.000 0.273 295 D C -0.601 175.858 176.300 0.265 0.000 1.192 295 D CA -0.450 53.665 54.000 0.192 0.000 1.080 295 D CB 1.053 41.973 40.800 0.199 0.000 1.160 295 D HN 0.623 nan 8.370 nan 0.000 0.607 296 H N 0.637 119.801 119.070 0.157 0.000 3.108 296 H HA 0.350 4.906 4.556 -0.001 0.000 0.301 296 H C -1.058 174.422 175.328 0.254 0.000 1.139 296 H CA -0.329 55.836 56.048 0.194 0.000 1.552 296 H CB 0.102 29.910 29.762 0.077 0.000 1.663 296 H HN 0.213 nan 8.280 nan 0.000 0.517 297 I N 7.515 128.175 120.570 0.151 0.000 2.668 297 I HA 0.198 4.368 4.170 -0.001 0.000 0.276 297 I C -2.479 173.486 176.117 -0.253 0.000 1.139 297 I CA -1.760 59.492 61.300 -0.079 0.000 1.133 297 I CB 1.620 39.599 38.000 -0.035 0.000 1.327 297 I HN 0.332 nan 8.210 nan 0.000 0.520 298 P HA 0.299 nan 4.420 nan 0.000 0.277 298 P C -0.557 176.638 177.300 -0.175 0.000 1.354 298 P CA 0.203 63.163 63.100 -0.234 0.000 0.891 298 P CB 0.306 31.884 31.700 -0.203 0.000 1.058 299 I N -1.360 119.089 120.570 -0.202 0.000 3.174 299 I HA 0.687 4.857 4.170 -0.001 0.000 0.313 299 I C 1.174 177.216 176.117 -0.125 0.000 1.155 299 I CA -1.248 59.970 61.300 -0.136 0.000 0.977 299 I CB 1.495 39.425 38.000 -0.116 0.000 1.248 299 I HN 0.091 nan 8.210 nan 0.000 0.453 300 G N 0.503 109.247 108.800 -0.093 0.000 2.448 300 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.218 300 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.218 300 G C 1.261 176.117 174.900 -0.074 0.000 1.135 300 G CA 1.328 46.378 45.100 -0.084 0.000 0.784 300 G HN 0.854 nan 8.290 nan 0.000 0.543 301 T N -0.939 113.573 114.554 -0.070 0.000 2.701 301 T HA -0.133 4.216 4.350 -0.001 0.000 0.263 301 T C 2.335 177.009 174.700 -0.044 0.000 1.040 301 T CA 1.929 63.998 62.100 -0.053 0.000 1.147 301 T CB -0.967 67.870 68.868 -0.051 0.000 0.865 301 T HN 0.101 nan 8.240 nan 0.000 0.426 302 T N 2.270 116.781 114.554 -0.072 0.000 2.720 302 T HA 0.004 4.354 4.350 -0.001 0.000 0.268 302 T C 2.440 177.078 174.700 -0.104 0.000 1.037 302 T CA 1.383 63.438 62.100 -0.074 0.000 1.144 302 T CB -0.848 67.879 68.868 -0.235 0.000 0.864 302 T HN 0.595 nan 8.240 nan 0.000 0.444 303 A N 2.150 124.904 122.820 -0.110 0.000 1.902 303 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 303 A C 2.322 179.869 177.584 -0.061 0.000 1.181 303 A CA 1.463 53.453 52.037 -0.079 0.000 0.623 303 A CB -0.563 18.394 19.000 -0.071 0.000 0.818 303 A HN 0.380 nan 8.150 nan 0.000 0.443 304 N N -0.092 118.578 118.700 -0.051 0.000 2.142 304 N HA -0.103 4.637 4.740 -0.001 0.000 0.186 304 N C 1.689 177.188 175.510 -0.018 0.000 1.023 304 N CA 1.405 54.434 53.050 -0.035 0.000 0.852 304 N CB -0.302 38.167 38.487 -0.031 0.000 0.998 304 N HN 0.539 nan 8.380 nan 0.000 0.424 305 K N 1.036 121.439 120.400 0.005 0.000 2.009 305 K HA -0.123 4.196 4.320 -0.001 0.000 0.210 305 K C 2.095 178.712 176.600 0.029 0.000 1.049 305 K CA 1.168 57.492 56.287 0.062 0.000 0.929 305 K CB -0.142 32.459 32.500 0.169 0.000 0.714 305 K HN 0.303 nan 8.250 nan 0.000 0.440 306 Q N -0.309 119.436 119.800 -0.092 0.000 2.079 306 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 306 Q C 2.308 178.260 176.000 -0.080 0.000 0.974 306 Q CA 1.428 57.111 55.803 -0.201 0.000 0.840 306 Q CB -0.202 28.348 28.738 -0.314 0.000 0.898 306 Q HN 0.481 nan 8.270 nan 0.000 0.430 307 G N 1.179 109.945 108.800 -0.058 0.000 2.421 307 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.216 307 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.216 307 G C 1.392 176.267 174.900 -0.041 0.000 1.171 307 G CA 0.880 45.953 45.100 -0.046 0.000 0.775 307 G HN 0.237 nan 8.290 nan 0.000 0.543 308 R N -0.005 120.479 120.500 -0.028 0.000 2.083 308 R HA 0.031 4.370 4.340 -0.001 0.000 0.237 308 R C 2.529 178.827 176.300 -0.004 0.000 1.137 308 R CA 1.273 57.360 56.100 -0.021 0.000 0.951 308 R CB -0.417 29.880 30.300 -0.005 0.000 0.851 308 R HN 0.388 nan 8.270 nan 0.000 0.434 309 L N 0.104 121.345 121.223 0.030 0.000 2.141 309 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 309 L C 2.689 179.597 176.870 0.064 0.000 1.094 309 L CA 1.095 55.979 54.840 0.074 0.000 0.763 309 L CB -0.514 41.627 42.059 0.136 0.000 0.908 309 L HN 0.376 nan 8.230 nan 0.000 0.437 310 A N 0.350 123.188 122.820 0.030 0.000 1.873 310 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 310 A C 2.407 179.922 177.584 -0.114 0.000 1.186 310 A CA 1.662 53.711 52.037 0.019 0.000 0.616 310 A CB -1.225 17.789 19.000 0.024 0.000 0.823 310 A HN 0.421 nan 8.150 nan 0.000 0.442 311 G N -0.024 108.707 108.800 -0.115 0.000 2.459 311 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 311 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 311 G C 1.582 176.391 174.900 -0.152 0.000 1.183 311 G CA 1.122 46.119 45.100 -0.173 0.000 0.776 311 G HN 0.421 nan 8.290 nan 0.000 0.552 312 L N 0.465 121.642 121.223 -0.078 0.000 1.989 312 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 312 L C 2.785 179.640 176.870 -0.026 0.000 1.071 312 L CA 1.271 56.087 54.840 -0.041 0.000 0.749 312 L CB -0.436 41.626 42.059 0.005 0.000 0.890 312 L HN 0.195 nan 8.230 nan 0.000 0.431 313 N N -0.325 118.381 118.700 0.010 0.000 2.244 313 N HA -0.149 4.591 4.740 -0.001 0.000 0.183 313 N C 1.874 177.372 175.510 -0.021 0.000 1.016 313 N CA 1.323 54.413 53.050 0.067 0.000 0.866 313 N CB -0.128 38.510 38.487 0.252 0.000 0.980 313 N HN 0.386 nan 8.380 nan 0.000 0.430 314 M N 0.333 119.771 119.600 -0.271 0.000 2.279 314 M HA -0.064 4.416 4.480 -0.001 0.000 0.264 314 M C 1.460 177.760 176.300 -0.000 0.000 1.062 314 M CA 1.065 56.157 55.300 -0.345 0.000 1.099 314 M CB -0.061 32.278 32.600 -0.436 0.000 1.394 314 M HN 0.021 nan 8.290 nan 0.000 0.426 315 L N -0.363 120.846 121.223 -0.024 0.000 2.591 315 L HA -0.007 4.332 4.340 -0.001 0.000 0.228 315 L C -0.055 176.837 176.870 0.037 0.000 1.133 315 L CA -0.154 54.706 54.840 0.033 0.000 0.880 315 L CB -0.313 41.725 42.059 -0.035 0.000 1.033 315 L HN 0.263 nan 8.230 nan 0.000 0.450 316 D N 0.168 120.586 120.400 0.031 0.000 3.012 316 D HA -0.198 4.442 4.640 -0.001 0.000 0.222 316 D C 0.246 176.542 176.300 -0.007 0.000 1.167 316 D CA 0.994 55.003 54.000 0.016 0.000 0.854 316 D CB -0.938 39.877 40.800 0.025 0.000 1.107 316 D HN 0.361 nan 8.370 nan 0.000 0.421 317 K N 0.827 121.224 120.400 -0.005 0.000 2.187 317 K HA 0.195 4.515 4.320 -0.001 0.000 0.242 317 K C 0.452 177.051 176.600 -0.003 0.000 1.179 317 K CA -0.675 55.609 56.287 -0.005 0.000 1.097 317 K CB 0.562 33.060 32.500 -0.002 0.000 1.634 317 K HN -0.063 nan 8.250 nan 0.000 0.335 318 R N 2.875 123.351 120.500 -0.041 0.000 2.446 318 R HA 0.039 4.378 4.340 -0.001 0.000 0.314 318 R C -0.599 175.716 176.300 0.026 0.000 1.003 318 R CA 0.658 56.697 56.100 -0.101 0.000 1.018 318 R CB 0.130 30.289 30.300 -0.235 0.000 0.945 318 R HN 0.425 nan 8.270 nan 0.000 0.419 319 R N 2.930 123.527 120.500 0.161 0.000 2.515 319 R HA 0.477 4.817 4.340 -0.001 0.000 0.278 319 R C -1.474 175.060 176.300 0.390 0.000 1.107 319 R CA -0.522 55.724 56.100 0.243 0.000 0.945 319 R CB 1.443 31.834 30.300 0.153 0.000 1.219 319 R HN 0.731 nan 8.270 nan 0.000 0.434 320 A N 3.955 126.978 122.820 0.338 0.000 2.388 320 A HA 0.309 4.629 4.320 -0.001 0.000 0.257 320 A C -0.671 177.023 177.584 0.182 0.000 1.095 320 A CA -0.316 51.822 52.037 0.168 0.000 0.791 320 A CB 0.190 19.192 19.000 0.003 0.000 1.029 320 A HN 0.604 nan 8.150 nan 0.000 0.489 321 F N 2.641 122.599 119.950 0.014 0.000 2.472 321 F HA 0.290 4.816 4.527 -0.001 0.000 0.364 321 F C 1.074 176.895 175.800 0.035 0.000 1.090 321 F CA -0.476 57.552 58.000 0.047 0.000 1.188 321 F CB 0.842 39.881 39.000 0.066 0.000 1.105 321 F HN 0.572 nan 8.300 nan 0.000 0.536 322 K N 4.226 124.396 120.400 -0.383 0.000 2.296 322 K HA 0.280 4.599 4.320 -0.001 0.000 0.200 322 K C 0.861 177.210 176.600 -0.419 0.000 1.048 322 K CA 0.798 56.916 56.287 -0.282 0.000 0.966 322 K CB -0.710 31.813 32.500 0.038 0.000 0.754 322 K HN 0.928 nan 8.250 nan 0.000 0.466 323 G N 0.056 108.153 108.800 -1.171 0.000 2.440 323 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.684 323 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.684 323 G C -0.855 173.764 174.900 -0.468 0.000 1.309 323 G CA -0.401 44.235 45.100 -0.772 0.000 0.931 323 G HN 0.028 nan 8.290 nan 0.000 0.612 324 T N -0.785 113.648 114.554 -0.201 0.000 2.918 324 T HA 0.638 4.987 4.350 -0.001 0.000 0.283 324 T C 1.473 175.895 174.700 -0.463 0.000 1.001 324 T CA -0.241 61.739 62.100 -0.200 0.000 1.041 324 T CB 0.830 69.630 68.868 -0.114 0.000 1.028 324 T HN 0.723 nan 8.240 nan 0.000 0.511 325 L N 2.451 123.458 121.223 -0.359 0.000 2.693 325 L HA 0.358 4.697 4.340 -0.001 0.000 0.235 325 L C 1.823 178.509 176.870 -0.307 0.000 1.127 325 L CA 0.078 54.692 54.840 -0.377 0.000 0.914 325 L CB 0.112 42.098 42.059 -0.123 0.000 1.193 325 L HN 1.003 nan 8.230 nan 0.000 0.502 326 G N 0.760 109.405 108.800 -0.259 0.000 2.147 326 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 326 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 326 G C 0.305 175.157 174.900 -0.080 0.000 1.005 326 G CA 0.331 45.377 45.100 -0.091 0.000 0.713 326 G HN 0.252 nan 8.290 nan 0.000 0.515 327 T N 0.355 114.856 114.554 -0.089 0.000 2.940 327 T HA 0.504 4.853 4.350 -0.001 0.000 0.309 327 T C 0.742 175.403 174.700 -0.065 0.000 1.056 327 T CA 0.901 62.962 62.100 -0.066 0.000 1.137 327 T CB 1.617 70.451 68.868 -0.057 0.000 0.976 327 T HN 1.542 nan 8.240 nan 0.000 0.547 328 G N 1.553 110.323 108.800 -0.051 0.000 2.766 328 G HA2 0.597 4.556 3.960 -0.001 0.000 0.297 328 G HA3 0.597 4.556 3.960 -0.001 0.000 0.297 328 G C -1.704 173.203 174.900 0.012 0.000 1.431 328 G CA -0.609 44.471 45.100 -0.034 0.000 1.042 328 G HN 0.810 nan 8.290 nan 0.000 0.542 329 I N 1.576 122.163 120.570 0.029 0.000 2.582 329 I HA 0.725 4.895 4.170 -0.001 0.000 0.292 329 I C -1.182 174.980 176.117 0.075 0.000 1.066 329 I CA -1.370 59.968 61.300 0.062 0.000 1.053 329 I CB 1.913 39.938 38.000 0.042 0.000 1.241 329 I HN 0.387 nan 8.210 nan 0.000 0.421 330 I N 6.886 127.517 120.570 0.102 0.000 2.533 330 I HA 0.366 4.536 4.170 -0.001 0.000 0.290 330 I C -0.609 175.583 176.117 0.126 0.000 1.056 330 I CA -0.769 60.597 61.300 0.110 0.000 1.057 330 I CB 1.948 40.008 38.000 0.100 0.000 1.240 330 I HN 0.445 nan 8.210 nan 0.000 0.423 331 K N 5.930 126.420 120.400 0.149 0.000 2.312 331 K HA 0.338 4.658 4.320 -0.001 0.000 0.287 331 K C -1.595 175.141 176.600 0.228 0.000 1.062 331 K CA -0.177 56.202 56.287 0.153 0.000 0.934 331 K CB 0.710 33.293 32.500 0.138 0.000 1.027 331 K HN 0.482 nan 8.250 nan 0.000 0.478 332 F N 8.109 128.059 119.950 0.001 0.000 2.716 332 F HA 0.215 4.742 4.527 -0.001 0.000 0.354 332 F C -0.054 175.708 175.800 -0.062 0.000 1.168 332 F CA -0.583 57.400 58.000 -0.029 0.000 1.045 332 F CB 0.373 39.351 39.000 -0.037 0.000 1.311 332 F HN 0.726 nan 8.300 nan 0.000 0.477 333 M N 2.318 121.593 119.600 -0.541 0.000 7.319 333 M HA -0.428 4.052 4.480 -0.001 0.000 0.312 333 M C 0.898 177.021 176.300 -0.294 0.000 0.480 333 M CA 2.231 57.160 55.300 -0.617 0.000 1.311 333 M CB -1.715 30.206 32.600 -1.130 0.000 0.421 333 M HN 0.635 nan 8.290 nan 0.000 0.740 334 N N 0.504 119.079 118.700 -0.208 0.000 2.467 334 N HA 0.315 5.055 4.740 -0.001 0.000 0.184 334 N C 0.121 175.626 175.510 -0.008 0.000 1.106 334 N CA -0.011 53.014 53.050 -0.043 0.000 0.892 334 N CB 0.133 38.652 38.487 0.053 0.000 0.969 334 N HN 0.246 nan 8.380 nan 0.000 0.454 335 L N 0.327 121.547 121.223 -0.005 0.000 2.344 335 L HA 0.367 4.707 4.340 -0.001 0.000 0.272 335 L C -0.043 176.866 176.870 0.065 0.000 1.035 335 L CA -0.482 54.390 54.840 0.053 0.000 0.807 335 L CB 1.759 43.881 42.059 0.105 0.000 1.237 335 L HN -0.070 nan 8.230 nan 0.000 0.442 336 T N 3.354 117.941 114.554 0.055 0.000 2.797 336 T HA 0.587 4.937 4.350 -0.001 0.000 0.279 336 T C -0.374 174.360 174.700 0.056 0.000 0.991 336 T CA -0.416 61.720 62.100 0.059 0.000 0.979 336 T CB 1.001 69.892 68.868 0.039 0.000 0.943 336 T HN 0.261 nan 8.240 nan 0.000 0.444 337 L N 2.832 124.099 121.223 0.073 0.000 2.319 337 L HA 0.822 5.161 4.340 -0.001 0.000 0.281 337 L C -0.032 176.963 176.870 0.208 0.000 1.005 337 L CA -0.958 53.922 54.840 0.066 0.000 0.828 337 L CB 1.266 43.295 42.059 -0.050 0.000 1.227 337 L HN 0.674 nan 8.230 nan 0.000 0.415 338 A N 3.749 126.718 122.820 0.248 0.000 2.386 338 A HA 0.991 5.311 4.320 -0.001 0.000 0.311 338 A C -0.821 176.902 177.584 0.230 0.000 1.068 338 A CA -0.720 51.440 52.037 0.206 0.000 0.743 338 A CB 1.857 20.920 19.000 0.105 0.000 1.258 338 A HN 0.824 nan 8.150 nan 0.000 0.429 339 R N -0.232 120.305 120.500 0.062 0.000 2.707 339 R HA 0.897 5.236 4.340 -0.001 0.000 0.272 339 R C -0.818 175.443 176.300 -0.065 0.000 1.011 339 R CA -0.230 55.831 56.100 -0.065 0.000 0.893 339 R CB 1.474 31.537 30.300 -0.394 0.000 1.233 339 R HN 0.726 nan 8.270 nan 0.000 0.464 340 T N 0.053 114.577 114.554 -0.051 0.000 2.840 340 T HA 0.626 4.975 4.350 -0.001 0.000 0.317 340 T C 0.079 174.770 174.700 -0.015 0.000 1.401 340 T CA 0.491 62.570 62.100 -0.035 0.000 1.028 340 T CB 1.019 69.876 68.868 -0.019 0.000 1.317 340 T HN 1.535 nan 8.240 nan 0.000 0.495 341 G N 2.028 110.836 108.800 0.014 0.000 2.547 341 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.271 341 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.271 341 G C -0.761 174.160 174.900 0.035 0.000 1.209 341 G CA 0.037 45.179 45.100 0.069 0.000 0.959 341 G HN 0.996 nan 8.290 nan 0.000 0.563 342 L N 1.950 123.154 121.223 -0.032 0.000 2.312 342 L HA 0.454 4.794 4.340 -0.001 0.000 0.281 342 L C 0.744 177.528 176.870 -0.143 0.000 1.070 342 L CA -0.774 53.996 54.840 -0.117 0.000 0.805 342 L CB 1.280 43.233 42.059 -0.176 0.000 1.174 342 L HN 0.889 nan 8.230 nan 0.000 0.434 343 N N 1.034 119.639 118.700 -0.159 0.000 2.476 343 N HA 0.131 4.870 4.740 -0.001 0.000 0.287 343 N C 0.426 175.780 175.510 -0.260 0.000 1.262 343 N CA -0.620 52.330 53.050 -0.166 0.000 0.980 343 N CB 0.471 38.883 38.487 -0.124 0.000 1.163 343 N HN 0.505 nan 8.380 nan 0.000 0.592 344 E N -0.509 119.553 120.200 -0.230 0.000 2.072 344 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 344 E C 1.379 177.852 176.600 -0.211 0.000 0.985 344 E CA 1.005 57.218 56.400 -0.311 0.000 0.801 344 E CB -0.095 29.565 29.700 -0.066 0.000 0.750 344 E HN 0.666 nan 8.360 nan 0.000 0.452 345 K N 1.334 121.665 120.400 -0.115 0.000 2.063 345 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 345 K C 1.846 178.379 176.600 -0.113 0.000 1.048 345 K CA 1.580 57.819 56.287 -0.080 0.000 0.928 345 K CB 0.092 32.569 32.500 -0.038 0.000 0.713 345 K HN 0.071 nan 8.250 nan 0.000 0.442 346 E N -0.049 120.065 120.200 -0.143 0.000 2.047 346 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 346 E C 2.039 178.525 176.600 -0.189 0.000 0.987 346 E CA 0.965 57.273 56.400 -0.154 0.000 0.799 346 E CB -0.136 29.466 29.700 -0.165 0.000 0.752 346 E HN 0.434 nan 8.360 nan 0.000 0.449 347 A N 1.869 124.523 122.820 -0.277 0.000 1.865 347 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 347 A C 1.990 179.473 177.584 -0.168 0.000 1.191 347 A CA 1.736 53.592 52.037 -0.303 0.000 0.623 347 A CB -0.395 18.186 19.000 -0.699 0.000 0.826 347 A HN 0.045 nan 8.150 nan 0.000 0.444 348 K N -0.967 119.346 120.400 -0.146 0.000 2.032 348 K HA -0.129 4.191 4.320 -0.001 0.000 0.209 348 K C 2.124 178.564 176.600 -0.267 0.000 1.048 348 K CA 1.216 57.429 56.287 -0.123 0.000 0.927 348 K CB -0.590 31.872 32.500 -0.063 0.000 0.712 348 K HN 0.485 nan 8.250 nan 0.000 0.441 349 G N 1.040 109.740 108.800 -0.168 0.000 2.475 349 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.220 349 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.220 349 G C 1.343 176.215 174.900 -0.047 0.000 1.125 349 G CA 0.780 45.813 45.100 -0.111 0.000 0.755 349 G HN 0.147 nan 8.290 nan 0.000 0.565 350 L N -1.045 120.144 121.223 -0.057 0.000 2.567 350 L HA 0.219 4.559 4.340 -0.001 0.000 0.225 350 L C 0.793 177.745 176.870 0.136 0.000 1.119 350 L CA 0.021 54.877 54.840 0.027 0.000 0.871 350 L CB -0.138 41.900 42.059 -0.036 0.000 1.036 350 L HN 0.357 nan 8.230 nan 0.000 0.459 351 H N -0.672 118.402 119.070 0.006 0.000 2.839 351 H HA -0.132 4.423 4.556 -0.001 0.000 0.298 351 H C 0.201 175.547 175.328 0.030 0.000 1.224 351 H CA 0.354 56.416 56.048 0.023 0.000 1.144 351 H CB -1.802 27.966 29.762 0.011 0.000 1.372 351 H HN 0.282 nan 8.280 nan 0.000 0.408 352 I N 3.388 124.013 120.570 0.092 0.000 2.352 352 I HA 0.125 4.295 4.170 -0.001 0.000 0.290 352 I C -1.576 174.624 176.117 0.138 0.000 1.036 352 I CA -1.563 59.787 61.300 0.083 0.000 1.336 352 I CB 1.109 39.129 38.000 0.033 0.000 1.407 352 I HN -0.110 nan 8.210 nan 0.000 0.497 353 P HA 0.103 nan 4.420 nan 0.000 0.276 353 P C -1.488 175.844 177.300 0.053 0.000 1.253 353 P CA 0.184 63.311 63.100 0.046 0.000 0.766 353 P CB 0.226 31.931 31.700 0.007 0.000 0.845 354 Y N 0.451 120.679 120.300 -0.121 0.000 2.581 354 Y HA 0.736 5.285 4.550 -0.001 0.000 0.345 354 Y C -0.789 174.937 175.900 -0.290 0.000 1.036 354 Y CA -1.376 56.600 58.100 -0.206 0.000 1.042 354 Y CB 1.819 40.180 38.460 -0.166 0.000 1.289 354 Y HN 0.143 nan 8.280 nan 0.000 0.471 355 K N 0.807 120.902 120.400 -0.508 0.000 2.352 355 K HA 0.723 5.042 4.320 -0.001 0.000 0.240 355 K C -1.040 175.325 176.600 -0.391 0.000 1.017 355 K CA -0.969 54.976 56.287 -0.571 0.000 0.851 355 K CB 2.352 34.451 32.500 -0.668 0.000 1.261 355 K HN 0.916 nan 8.250 nan 0.000 0.451 356 T N -2.312 112.185 114.554 -0.095 0.000 2.907 356 T HA 0.682 5.031 4.350 -0.001 0.000 0.292 356 T C -0.635 174.191 174.700 0.209 0.000 1.043 356 T CA -0.839 61.327 62.100 0.111 0.000 1.003 356 T CB 1.282 70.237 68.868 0.145 0.000 1.084 356 T HN 0.332 nan 8.240 nan 0.000 0.483 357 V N -0.672 119.382 119.914 0.234 0.000 2.638 357 V HA 0.795 4.915 4.120 -0.001 0.000 0.306 357 V C -0.647 175.526 176.094 0.131 0.000 1.052 357 V CA -0.999 61.404 62.300 0.172 0.000 0.885 357 V CB 1.558 33.468 31.823 0.145 0.000 0.999 357 V HN 1.183 nan 8.190 nan 0.000 0.424 358 K N 2.831 123.300 120.400 0.114 0.000 2.324 358 K HA 0.839 5.158 4.320 -0.001 0.000 0.253 358 K C -1.938 174.725 176.600 0.104 0.000 0.932 358 K CA -0.657 55.702 56.287 0.120 0.000 0.799 358 K CB 2.483 35.066 32.500 0.139 0.000 1.154 358 K HN 0.697 nan 8.250 nan 0.000 0.425 359 V N 3.267 123.241 119.914 0.100 0.000 2.531 359 V HA 0.215 4.334 4.120 -0.001 0.000 0.301 359 V C -1.271 174.874 176.094 0.086 0.000 1.034 359 V CA -0.941 61.402 62.300 0.072 0.000 0.865 359 V CB 1.952 33.794 31.823 0.031 0.000 0.995 359 V HN 0.766 nan 8.190 nan 0.000 0.424 360 D N 2.900 123.356 120.400 0.094 0.000 2.359 360 D HA 0.630 5.269 4.640 -0.001 0.000 0.230 360 D C 0.033 176.307 176.300 -0.044 0.000 1.118 360 D CA 0.497 54.541 54.000 0.074 0.000 0.844 360 D CB 1.746 42.664 40.800 0.196 0.000 1.059 360 D HN 0.520 nan 8.370 nan 0.000 0.493 361 S N 0.993 116.594 115.700 -0.165 0.000 2.998 361 S HA 0.795 5.265 4.470 -0.001 0.000 0.323 361 S C -0.873 173.611 174.600 -0.193 0.000 1.141 361 S CA -0.516 57.605 58.200 -0.132 0.000 0.873 361 S CB 0.983 64.130 63.200 -0.089 0.000 1.315 361 S HN 0.421 nan 8.310 nan 0.000 0.637 362 T N 0.412 114.885 114.554 -0.135 0.000 2.916 362 T HA 0.416 4.765 4.350 -0.001 0.000 0.292 362 T C 0.632 175.270 174.700 -0.103 0.000 1.064 362 T CA -0.646 61.374 62.100 -0.133 0.000 1.011 362 T CB 1.187 69.998 68.868 -0.095 0.000 1.152 362 T HN 0.630 nan 8.240 nan 0.000 0.510 363 N N 1.018 119.662 118.700 -0.093 0.000 2.396 363 N HA 0.012 4.751 4.740 -0.001 0.000 0.180 363 N C 0.721 176.206 175.510 -0.042 0.000 1.028 363 N CA 0.716 53.730 53.050 -0.061 0.000 0.893 363 N CB -0.448 38.008 38.487 -0.053 0.000 0.967 363 N HN 0.950 nan 8.380 nan 0.000 0.440 364 M N -3.240 116.325 119.600 -0.059 0.000 3.213 364 M HA 0.681 5.160 4.480 -0.001 0.000 0.278 364 M C -1.282 174.954 176.300 -0.106 0.000 1.332 364 M CA -1.169 54.089 55.300 -0.069 0.000 0.810 364 M CB 1.496 34.021 32.600 -0.126 0.000 1.676 364 M HN -0.170 nan 8.290 nan 0.000 0.463 365 A N 0.885 123.607 122.820 -0.163 0.000 2.580 365 A HA 0.366 4.685 4.320 -0.001 0.000 0.244 365 A C 1.222 178.582 177.584 -0.373 0.000 1.045 365 A CA 0.695 52.510 52.037 -0.371 0.000 0.761 365 A CB -0.820 17.759 19.000 -0.701 0.000 0.962 365 A HN 1.105 nan 8.150 nan 0.000 0.512 366 G N 1.634 110.265 108.800 -0.281 0.000 2.450 366 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 366 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 366 G C 1.081 175.953 174.900 -0.046 0.000 1.130 366 G CA 1.586 46.618 45.100 -0.113 0.000 0.760 366 G HN 1.111 nan 8.290 nan 0.000 0.557 367 Y N -1.479 118.873 120.300 0.087 0.000 2.516 367 Y HA 0.350 4.899 4.550 -0.001 0.000 0.291 367 Y C 0.939 176.889 175.900 0.082 0.000 1.131 367 Y CA -1.652 56.492 58.100 0.072 0.000 1.281 367 Y CB -0.812 37.690 38.460 0.070 0.000 1.013 367 Y HN 0.125 nan 8.280 nan 0.000 0.554 368 Y N 5.273 125.537 120.300 -0.060 0.000 2.319 368 Y HA 0.355 4.905 4.550 -0.001 0.000 0.328 368 Y C -2.120 173.768 175.900 -0.021 0.000 1.133 368 Y CA -3.579 54.522 58.100 0.002 0.000 1.265 368 Y CB 0.540 38.935 38.460 -0.107 0.000 1.218 368 Y HN -0.036 nan 8.280 nan 0.000 0.508 369 P HA -0.094 nan 4.420 nan 0.000 0.266 369 P C -0.665 176.589 177.300 -0.076 0.000 1.195 369 P CA 0.448 63.413 63.100 -0.224 0.000 0.768 369 P CB 0.515 32.021 31.700 -0.323 0.000 0.838 370 N N -1.578 117.105 118.700 -0.029 0.000 2.741 370 N HA -0.180 4.560 4.740 -0.001 0.000 0.251 370 N C 0.053 175.581 175.510 0.030 0.000 1.112 370 N CA 1.011 54.064 53.050 0.004 0.000 0.750 370 N CB -1.470 37.019 38.487 0.003 0.000 1.119 370 N HN 0.677 nan 8.380 nan 0.000 0.561 371 A N 0.577 123.419 122.820 0.038 0.000 2.477 371 A HA 0.324 4.644 4.320 -0.001 0.000 0.246 371 A C 0.664 178.238 177.584 -0.016 0.000 1.078 371 A CA 0.459 52.504 52.037 0.014 0.000 0.770 371 A CB 0.653 19.654 19.000 0.001 0.000 1.011 371 A HN 0.115 nan 8.150 nan 0.000 0.494 372 K N 2.356 122.733 120.400 -0.038 0.000 2.328 372 K HA 0.500 4.819 4.320 -0.001 0.000 0.246 372 K C -2.964 173.569 176.600 -0.110 0.000 0.955 372 K CA -2.046 54.210 56.287 -0.052 0.000 0.817 372 K CB 1.548 34.026 32.500 -0.038 0.000 1.208 372 K HN 0.335 nan 8.250 nan 0.000 0.432 373 P HA 0.105 nan 4.420 nan 0.000 0.267 373 P C -0.879 176.135 177.300 -0.476 0.000 1.200 373 P CA -0.321 62.582 63.100 -0.328 0.000 0.772 373 P CB 0.422 31.944 31.700 -0.297 0.000 0.855 374 L N 3.661 124.487 121.223 -0.661 0.000 2.476 374 L HA 0.431 4.770 4.340 -0.001 0.000 0.269 374 L C -1.687 174.799 176.870 -0.639 0.000 0.965 374 L CA -0.495 54.030 54.840 -0.525 0.000 0.845 374 L CB 0.988 42.903 42.059 -0.240 0.000 1.259 374 L HN 0.243 nan 8.230 nan 0.000 0.403 375 Y N 5.786 125.973 120.300 -0.189 0.000 2.342 375 Y HA 0.654 5.204 4.550 -0.001 0.000 0.338 375 Y C -0.402 175.441 175.900 -0.095 0.000 0.965 375 Y CA -0.531 57.441 58.100 -0.213 0.000 1.159 375 Y CB 1.568 39.673 38.460 -0.592 0.000 1.157 375 Y HN 0.506 nan 8.280 nan 0.000 0.486 376 L N 4.686 125.962 121.223 0.088 0.000 2.409 376 L HA 0.609 4.949 4.340 -0.001 0.000 0.272 376 L C -1.305 175.629 176.870 0.106 0.000 0.980 376 L CA -0.662 54.225 54.840 0.078 0.000 0.826 376 L CB 1.647 43.727 42.059 0.035 0.000 1.268 376 L HN 0.593 nan 8.230 nan 0.000 0.407 377 K N 5.340 125.810 120.400 0.117 0.000 2.427 377 K HA 0.692 5.011 4.320 -0.001 0.000 0.252 377 K C -1.885 174.779 176.600 0.107 0.000 0.931 377 K CA -0.626 55.735 56.287 0.123 0.000 0.793 377 K CB 1.696 34.283 32.500 0.146 0.000 1.211 377 K HN 0.620 nan 8.250 nan 0.000 0.426 378 L N 4.211 125.504 121.223 0.117 0.000 2.370 378 L HA 0.535 4.874 4.340 -0.001 0.000 0.266 378 L C -1.100 175.870 176.870 0.167 0.000 1.002 378 L CA -1.331 53.583 54.840 0.124 0.000 0.818 378 L CB 1.647 43.775 42.059 0.114 0.000 1.325 378 L HN 0.462 nan 8.230 nan 0.000 0.418 379 L N 2.692 123.994 121.223 0.130 0.000 2.334 379 L HA 0.584 4.923 4.340 -0.001 0.000 0.276 379 L C -0.843 176.140 176.870 0.188 0.000 1.014 379 L CA -0.294 54.612 54.840 0.111 0.000 0.815 379 L CB 1.528 43.565 42.059 -0.038 0.000 1.268 379 L HN 0.432 nan 8.230 nan 0.000 0.428 380 Y N -0.363 119.984 120.300 0.078 0.000 2.571 380 Y HA 0.663 5.213 4.550 -0.001 0.000 0.341 380 Y C -0.521 175.430 175.900 0.085 0.000 1.076 380 Y CA -1.492 56.636 58.100 0.047 0.000 1.029 380 Y CB 1.122 39.581 38.460 -0.002 0.000 1.308 380 Y HN 0.359 nan 8.280 nan 0.000 0.461 381 R N 1.721 122.317 120.500 0.160 0.000 2.522 381 R HA 0.132 4.472 4.340 -0.001 0.000 0.284 381 R C 0.764 177.121 176.300 0.095 0.000 1.032 381 R CA 0.591 56.747 56.100 0.093 0.000 1.049 381 R CB 0.866 31.224 30.300 0.098 0.000 0.956 381 R HN 1.008 nan 8.270 nan 0.000 0.422 382 S N 2.379 118.075 115.700 -0.005 0.000 2.374 382 S HA -0.207 4.263 4.470 -0.001 0.000 0.227 382 S C 1.266 175.914 174.600 0.080 0.000 1.037 382 S CA 1.971 60.175 58.200 0.005 0.000 1.024 382 S CB -0.132 63.040 63.200 -0.047 0.000 0.861 382 S HN 0.750 nan 8.310 nan 0.000 0.456 383 D N 1.322 121.762 120.400 0.066 0.000 2.154 383 D HA -0.076 4.563 4.640 -0.001 0.000 0.211 383 D C 2.058 178.408 176.300 0.083 0.000 0.977 383 D CA 1.845 55.883 54.000 0.064 0.000 0.869 383 D CB -1.410 39.417 40.800 0.044 0.000 1.022 383 D HN 0.506 nan 8.370 nan 0.000 0.461 384 T N -3.216 111.389 114.554 0.085 0.000 3.081 384 T HA 0.098 4.448 4.350 -0.001 0.000 0.255 384 T C 0.711 175.478 174.700 0.111 0.000 1.113 384 T CA 0.186 62.335 62.100 0.083 0.000 1.082 384 T CB -0.135 68.771 68.868 0.063 0.000 0.939 384 T HN 0.050 nan 8.240 nan 0.000 0.506 385 K N 0.260 120.761 120.400 0.168 0.000 3.407 385 K HA -0.204 4.116 4.320 -0.001 0.000 0.312 385 K C 0.225 176.912 176.600 0.145 0.000 1.302 385 K CA 0.776 57.192 56.287 0.214 0.000 0.931 385 K CB -2.219 30.361 32.500 0.133 0.000 1.257 385 K HN 0.790 nan 8.250 nan 0.000 0.454 386 Q N 1.207 121.080 119.800 0.121 0.000 2.263 386 Q HA 0.091 4.430 4.340 -0.001 0.000 0.289 386 Q C -0.160 175.906 176.000 0.109 0.000 1.061 386 Q CA -0.043 55.810 55.803 0.084 0.000 0.927 386 Q CB 0.381 29.156 28.738 0.061 0.000 1.154 386 Q HN 0.248 nan 8.270 nan 0.000 0.378 387 L N 4.905 126.173 121.223 0.076 0.000 2.490 387 L HA -0.030 4.310 4.340 -0.001 0.000 0.274 387 L C 0.139 177.050 176.870 0.067 0.000 1.201 387 L CA 0.903 55.793 54.840 0.083 0.000 0.869 387 L CB 0.505 42.590 42.059 0.045 0.000 1.123 387 L HN 0.865 nan 8.230 nan 0.000 0.484 388 L N 3.941 125.205 121.223 0.068 0.000 2.685 388 L HA 0.530 4.870 4.340 -0.001 0.000 0.235 388 L C 0.803 177.678 176.870 0.008 0.000 1.070 388 L CA 0.324 55.179 54.840 0.025 0.000 0.888 388 L CB 0.266 42.322 42.059 -0.004 0.000 1.203 388 L HN 0.810 nan 8.230 nan 0.000 0.499 389 G N -0.994 107.818 108.800 0.019 0.000 2.368 389 G HA2 0.496 4.456 3.960 -0.001 0.000 0.293 389 G HA3 0.496 4.456 3.960 -0.001 0.000 0.293 389 G C -1.709 173.206 174.900 0.024 0.000 1.467 389 G CA 0.021 45.125 45.100 0.007 0.000 0.804 389 G HN 0.029 nan 8.290 nan 0.000 0.535 390 G N -1.129 107.683 108.800 0.020 0.000 2.718 390 G HA2 0.663 4.622 3.960 -0.001 0.000 0.295 390 G HA3 0.663 4.622 3.960 -0.001 0.000 0.295 390 G C -1.426 173.505 174.900 0.051 0.000 1.421 390 G CA -0.500 44.626 45.100 0.043 0.000 0.902 390 G HN 0.581 nan 8.290 nan 0.000 0.501 391 Q N -0.272 119.587 119.800 0.098 0.000 2.304 391 Q HA 0.615 4.955 4.340 -0.001 0.000 0.270 391 Q C -1.065 175.038 176.000 0.171 0.000 1.035 391 Q CA -0.793 55.117 55.803 0.178 0.000 0.781 391 Q CB 3.322 32.219 28.738 0.265 0.000 1.261 391 Q HN 0.415 nan 8.270 nan 0.000 0.444 392 V N 3.624 123.642 119.914 0.173 0.000 2.588 392 V HA 0.624 4.744 4.120 -0.001 0.000 0.304 392 V C -0.610 175.538 176.094 0.091 0.000 1.042 392 V CA -0.595 61.768 62.300 0.106 0.000 0.877 392 V CB 1.812 33.675 31.823 0.067 0.000 0.996 392 V HN 0.685 nan 8.190 nan 0.000 0.425 393 I N 2.978 123.573 120.570 0.042 0.000 2.569 393 I HA 0.891 5.060 4.170 -0.001 0.000 0.290 393 I C 0.340 176.470 176.117 0.023 0.000 1.088 393 I CA -0.201 61.102 61.300 0.006 0.000 1.047 393 I CB 2.329 40.288 38.000 -0.070 0.000 1.237 393 I HN 0.888 nan 8.210 nan 0.000 0.421 394 G N 3.796 112.609 108.800 0.022 0.000 2.320 394 G HA2 0.184 4.144 3.960 -0.001 0.000 0.296 394 G HA3 0.184 4.144 3.960 -0.001 0.000 0.296 394 G C -0.428 174.480 174.900 0.014 0.000 1.306 394 G CA -0.464 44.641 45.100 0.008 0.000 0.836 394 G HN 0.565 nan 8.290 nan 0.000 0.517 395 E N -0.308 119.894 120.200 0.002 0.000 2.122 395 E HA 0.119 4.469 4.350 -0.001 0.000 0.190 395 E C 0.039 176.638 176.600 -0.001 0.000 0.977 395 E CA 0.807 57.211 56.400 0.007 0.000 0.820 395 E CB 0.230 29.935 29.700 0.008 0.000 0.770 395 E HN 0.406 nan 8.360 nan 0.000 0.462 396 E N -0.993 119.199 120.200 -0.012 0.000 2.383 396 E HA 0.340 4.690 4.350 -0.001 0.000 0.275 396 E C 0.122 176.715 176.600 -0.011 0.000 0.918 396 E CA -0.340 56.055 56.400 -0.008 0.000 0.764 396 E CB 1.701 31.396 29.700 -0.008 0.000 1.252 396 E HN 0.185 nan 8.360 nan 0.000 0.449 397 G N 0.485 109.285 108.800 0.000 0.000 2.153 397 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.252 397 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.252 397 G C 0.813 175.714 174.900 0.002 0.000 0.994 397 G CA 0.536 45.639 45.100 0.005 0.000 0.698 397 G HN 0.319 nan 8.290 nan 0.000 0.521 398 V N 1.420 121.336 119.914 0.004 0.000 2.407 398 V HA -0.081 4.038 4.120 -0.001 0.000 0.245 398 V C 2.791 178.897 176.094 0.020 0.000 1.041 398 V CA 2.551 64.859 62.300 0.013 0.000 1.040 398 V CB -0.291 31.545 31.823 0.021 0.000 0.671 398 V HN 0.676 nan 8.190 nan 0.000 0.455 399 D N 0.948 121.357 120.400 0.015 0.000 2.144 399 D HA -0.266 4.374 4.640 -0.001 0.000 0.199 399 D C 1.972 178.275 176.300 0.005 0.000 0.984 399 D CA 1.589 55.595 54.000 0.011 0.000 0.834 399 D CB -0.412 40.390 40.800 0.004 0.000 0.955 399 D HN 0.448 nan 8.370 nan 0.000 0.465 400 K N 0.332 120.735 120.400 0.004 0.000 2.032 400 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 400 K C 2.220 178.823 176.600 0.005 0.000 1.048 400 K CA 1.068 57.356 56.287 0.002 0.000 0.927 400 K CB 0.104 32.608 32.500 0.007 0.000 0.712 400 K HN -0.127 nan 8.250 nan 0.000 0.441 401 R N 0.487 120.994 120.500 0.011 0.000 2.092 401 R HA -0.018 4.321 4.340 -0.001 0.000 0.231 401 R C 2.134 178.445 176.300 0.019 0.000 1.119 401 R CA 0.915 57.024 56.100 0.016 0.000 0.970 401 R CB -0.588 29.722 30.300 0.016 0.000 0.864 401 R HN 0.273 nan 8.270 nan 0.000 0.440 402 I N 0.794 121.376 120.570 0.020 0.000 2.315 402 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 402 I C 0.959 177.081 176.117 0.008 0.000 1.117 402 I CA 1.535 62.848 61.300 0.020 0.000 1.404 402 I CB -0.149 37.868 38.000 0.028 0.000 1.071 402 I HN 0.076 nan 8.210 nan 0.000 0.419 403 D N -0.443 119.956 120.400 -0.001 0.000 2.144 403 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 403 D C 2.429 178.724 176.300 -0.008 0.000 0.978 403 D CA 1.158 55.150 54.000 -0.013 0.000 0.833 403 D CB -0.250 40.537 40.800 -0.022 0.000 0.961 403 D HN 0.188 nan 8.370 nan 0.000 0.470 404 V N 1.021 120.935 119.914 0.000 0.000 2.295 404 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 404 V C 2.463 178.567 176.094 0.017 0.000 1.049 404 V CA 1.140 63.444 62.300 0.007 0.000 1.024 404 V CB -0.360 31.470 31.823 0.011 0.000 0.648 404 V HN 0.187 nan 8.190 nan 0.000 0.447 405 I N 0.458 121.039 120.570 0.019 0.000 2.226 405 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 405 I C 2.690 178.824 176.117 0.028 0.000 1.100 405 I CA 1.491 62.806 61.300 0.025 0.000 1.374 405 I CB -0.646 37.370 38.000 0.027 0.000 1.057 405 I HN 0.281 nan 8.210 nan 0.000 0.413 406 A N 0.776 123.607 122.820 0.019 0.000 1.883 406 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 406 A C 2.372 179.987 177.584 0.051 0.000 1.186 406 A CA 1.698 53.748 52.037 0.021 0.000 0.624 406 A CB -0.527 18.468 19.000 -0.009 0.000 0.822 406 A HN 0.293 nan 8.150 nan 0.000 0.444 407 M N -0.504 119.115 119.600 0.032 0.000 2.108 407 M HA -0.167 4.313 4.480 -0.001 0.000 0.261 407 M C 2.520 178.882 176.300 0.103 0.000 1.066 407 M CA 1.689 57.021 55.300 0.053 0.000 1.107 407 M CB -1.516 31.093 32.600 0.015 0.000 1.356 407 M HN 0.515 nan 8.290 nan 0.000 0.406 408 A N 0.259 123.120 122.820 0.068 0.000 1.902 408 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 408 A C 2.288 179.912 177.584 0.066 0.000 1.181 408 A CA 1.259 53.332 52.037 0.061 0.000 0.623 408 A CB -0.852 18.172 19.000 0.040 0.000 0.818 408 A HN 0.476 nan 8.150 nan 0.000 0.443 409 L N -2.256 119.009 121.223 0.070 0.000 2.056 409 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 409 L C 2.479 179.388 176.870 0.065 0.000 1.078 409 L CA 1.513 56.387 54.840 0.057 0.000 0.749 409 L CB -0.589 41.501 42.059 0.050 0.000 0.901 409 L HN 0.478 nan 8.230 nan 0.000 0.433 410 F N 1.183 121.115 119.950 -0.031 0.000 2.161 410 F HA -0.214 4.313 4.527 -0.001 0.000 0.300 410 F C 2.158 177.944 175.800 -0.022 0.000 1.089 410 F CA 1.541 59.517 58.000 -0.039 0.000 1.282 410 F CB -0.163 38.809 39.000 -0.046 0.000 1.010 410 F HN 0.126 nan 8.300 nan 0.000 0.485 411 N N 0.546 119.302 118.700 0.093 0.000 2.314 411 N HA -0.029 4.711 4.740 -0.001 0.000 0.200 411 N C 0.085 175.580 175.510 -0.025 0.000 1.135 411 N CA 0.269 53.331 53.050 0.020 0.000 0.835 411 N CB 0.254 38.802 38.487 0.101 0.000 0.989 411 N HN 0.059 nan 8.380 nan 0.000 0.478 412 K N 0.194 120.571 120.400 -0.038 0.000 3.035 412 K HA -0.159 4.161 4.320 -0.001 0.000 0.262 412 K C -0.218 176.383 176.600 0.003 0.000 1.024 412 K CA 0.480 56.752 56.287 -0.026 0.000 0.748 412 K CB -1.653 30.817 32.500 -0.049 0.000 1.247 412 K HN 0.360 nan 8.250 nan 0.000 0.482 413 M N 0.254 119.864 119.600 0.017 0.000 2.248 413 M HA 0.017 4.497 4.480 -0.001 0.000 0.337 413 M C 0.941 177.255 176.300 0.022 0.000 1.121 413 M CA 0.247 55.560 55.300 0.023 0.000 1.155 413 M CB 0.978 33.595 32.600 0.028 0.000 1.514 413 M HN 0.285 nan 8.290 nan 0.000 0.452 414 S N 2.078 117.793 115.700 0.025 0.000 2.576 414 S HA 0.121 4.590 4.470 -0.001 0.000 0.276 414 S C 0.992 175.578 174.600 -0.022 0.000 1.339 414 S CA -0.647 57.565 58.200 0.020 0.000 1.039 414 S CB 0.467 63.694 63.200 0.044 0.000 0.902 414 S HN 0.743 nan 8.310 nan 0.000 0.516 415 I N 2.999 123.507 120.570 -0.104 0.000 2.194 415 I HA -0.205 3.964 4.170 -0.001 0.000 0.246 415 I C 1.887 177.852 176.117 -0.254 0.000 1.093 415 I CA 1.640 62.800 61.300 -0.232 0.000 1.355 415 I CB -0.201 37.526 38.000 -0.455 0.000 1.046 415 I HN 0.800 nan 8.210 nan 0.000 0.413 416 H N 0.272 119.290 119.070 -0.087 0.000 2.524 416 H HA -0.088 4.468 4.556 -0.001 0.000 0.282 416 H C 1.478 176.798 175.328 -0.015 0.000 1.016 416 H CA 1.092 57.102 56.048 -0.063 0.000 1.270 416 H CB -0.240 29.480 29.762 -0.069 0.000 1.394 416 H HN 0.452 nan 8.280 nan 0.000 0.568 417 D N 0.695 121.145 120.400 0.084 0.000 2.264 417 D HA -0.086 4.554 4.640 -0.001 0.000 0.208 417 D C 2.264 178.601 176.300 0.062 0.000 0.966 417 D CA 0.252 54.292 54.000 0.067 0.000 0.864 417 D CB -0.101 40.727 40.800 0.048 0.000 0.933 417 D HN 0.325 nan 8.370 nan 0.000 0.499 418 L N 0.806 122.057 121.223 0.047 0.000 2.131 418 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 418 L C 2.155 179.086 176.870 0.100 0.000 1.092 418 L CA 1.055 55.927 54.840 0.053 0.000 0.759 418 L CB -0.311 41.763 42.059 0.026 0.000 0.903 418 L HN -0.012 nan 8.230 nan 0.000 0.435 419 E N -0.190 120.090 120.200 0.133 0.000 2.209 419 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 419 E C 1.171 177.913 176.600 0.237 0.000 0.993 419 E CA 1.102 57.648 56.400 0.242 0.000 0.819 419 E CB -0.031 29.792 29.700 0.206 0.000 0.745 419 E HN 0.516 nan 8.360 nan 0.000 0.477 420 D N 0.005 120.485 120.400 0.134 0.000 2.354 420 D HA 0.011 4.650 4.640 -0.001 0.000 0.209 420 D C 0.136 176.463 176.300 0.046 0.000 1.015 420 D CA 0.207 54.260 54.000 0.087 0.000 0.867 420 D CB 0.496 41.337 40.800 0.068 0.000 0.933 420 D HN -0.056 nan 8.370 nan 0.000 0.520 421 V N 2.124 122.066 119.914 0.047 0.000 2.555 421 V HA -0.029 4.090 4.120 -0.001 0.000 0.286 421 V C 0.614 176.705 176.094 -0.004 0.000 1.044 421 V CA -0.390 61.923 62.300 0.022 0.000 1.026 421 V CB 1.245 33.084 31.823 0.027 0.000 0.981 421 V HN -0.067 nan 8.190 nan 0.000 0.480 422 D N 5.101 125.490 120.400 -0.018 0.000 2.671 422 D HA 0.167 4.806 4.640 -0.001 0.000 0.228 422 D C 0.189 176.472 176.300 -0.030 0.000 1.102 422 D CA 0.127 54.104 54.000 -0.037 0.000 1.044 422 D CB -0.390 40.390 40.800 -0.034 0.000 1.113 422 D HN 0.430 nan 8.370 nan 0.000 0.480 423 L N 1.003 122.211 121.223 -0.026 0.000 2.464 423 L HA 0.150 4.490 4.340 -0.001 0.000 0.264 423 L C 1.242 178.106 176.870 -0.009 0.000 1.199 423 L CA -0.623 54.209 54.840 -0.013 0.000 0.818 423 L CB 0.716 42.777 42.059 0.003 0.000 1.102 423 L HN 0.231 nan 8.230 nan 0.000 0.473 424 S N 1.258 116.954 115.700 -0.007 0.000 2.576 424 S HA 0.325 4.794 4.470 -0.001 0.000 0.276 424 S C -0.864 173.788 174.600 0.086 0.000 1.339 424 S CA -0.384 57.813 58.200 -0.005 0.000 1.039 424 S CB 0.749 63.906 63.200 -0.073 0.000 0.902 424 S HN 0.540 nan 8.310 nan 0.000 0.516 425 Y N 0.904 121.168 120.300 -0.060 0.000 2.399 425 Y HA 0.579 5.128 4.550 -0.001 0.000 0.327 425 Y C -0.944 174.958 175.900 0.004 0.000 1.111 425 Y CA -0.500 57.584 58.100 -0.028 0.000 1.047 425 Y CB 0.782 39.208 38.460 -0.057 0.000 1.259 425 Y HN 1.159 nan 8.280 nan 0.000 0.434 426 A N 6.254 128.713 122.820 -0.602 0.000 2.556 426 A HA 0.676 4.995 4.320 -0.001 0.000 0.294 426 A C -2.689 174.500 177.584 -0.658 0.000 1.091 426 A CA -1.987 49.571 52.037 -0.799 0.000 0.704 426 A CB 1.593 20.467 19.000 -0.211 0.000 1.300 426 A HN 0.510 nan 8.150 nan 0.000 0.406 427 P HA -0.102 nan 4.420 nan 0.000 0.217 427 P C -1.599 175.177 177.300 -0.874 0.000 1.151 427 P CA 1.790 64.648 63.100 -0.402 0.000 0.849 427 P CB -0.656 30.973 31.700 -0.118 0.000 0.787 428 P HA -0.040 nan 4.420 nan 0.000 0.242 428 P C 0.344 176.985 177.300 -1.099 0.000 1.197 428 P CA 1.203 63.437 63.100 -1.443 0.000 0.765 428 P CB -0.338 30.600 31.700 -1.270 0.000 0.936 429 Y N -3.341 116.781 120.300 -0.296 0.000 2.572 429 Y HA 0.333 4.883 4.550 -0.001 0.000 0.274 429 Y C 1.084 176.941 175.900 -0.071 0.000 1.135 429 Y CA -0.295 57.715 58.100 -0.150 0.000 1.230 429 Y CB 0.456 38.839 38.460 -0.128 0.000 1.293 429 Y HN -0.130 nan 8.280 nan 0.000 0.501 430 N N -1.208 117.566 118.700 0.125 0.000 3.106 430 N HA 0.344 5.083 4.740 -0.001 0.000 0.253 430 N C -1.340 174.312 175.510 0.236 0.000 1.506 430 N CA -0.273 52.880 53.050 0.172 0.000 0.876 430 N CB 1.903 40.526 38.487 0.226 0.000 1.452 430 N HN -0.139 nan 8.380 nan 0.000 0.542 431 S N -0.471 115.277 115.700 0.080 0.000 2.713 431 S HA 0.252 4.722 4.470 -0.001 0.000 0.283 431 S C 1.276 175.570 174.600 -0.510 0.000 1.161 431 S CA -0.545 57.592 58.200 -0.104 0.000 0.999 431 S CB 1.701 64.858 63.200 -0.072 0.000 1.039 431 S HN 0.379 nan 8.310 nan 0.000 0.548 432 V N 0.428 119.750 119.914 -0.986 0.000 2.594 432 V HA -0.023 4.096 4.120 -0.001 0.000 0.253 432 V C -0.540 175.168 176.094 -0.644 0.000 1.069 432 V CA 1.272 62.846 62.300 -1.210 0.000 1.082 432 V CB -0.140 31.119 31.823 -0.940 0.000 0.680 432 V HN 0.708 nan 8.190 nan 0.000 0.469 433 W N 0.824 121.961 121.300 -0.271 0.000 2.417 433 W HA 0.394 5.054 4.660 -0.001 0.000 0.315 433 W C 0.021 176.473 176.519 -0.111 0.000 1.045 433 W CA -0.725 56.534 57.345 -0.143 0.000 1.221 433 W CB 0.537 29.938 29.460 -0.098 0.000 1.309 433 W HN -0.014 nan 8.180 nan 0.000 0.453 434 D N 4.231 124.718 120.400 0.144 0.000 2.423 434 D HA -0.005 4.634 4.640 -0.001 0.000 0.238 434 D C -1.309 175.047 176.300 0.092 0.000 1.142 434 D CA -0.976 53.077 54.000 0.089 0.000 0.884 434 D CB 1.826 42.667 40.800 0.070 0.000 1.199 434 D HN 0.055 nan 8.370 nan 0.000 0.438 435 P HA -0.155 nan 4.420 nan 0.000 0.217 435 P C 1.496 178.812 177.300 0.026 0.000 1.151 435 P CA 1.184 64.297 63.100 0.021 0.000 0.849 435 P CB 0.146 31.842 31.700 -0.006 0.000 0.787 436 I N -1.045 119.546 120.570 0.035 0.000 2.226 436 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 436 I C 2.470 178.607 176.117 0.033 0.000 1.100 436 I CA 1.584 62.903 61.300 0.031 0.000 1.374 436 I CB -0.676 37.344 38.000 0.033 0.000 1.057 436 I HN 0.007 nan 8.210 nan 0.000 0.413 437 Q N -0.037 119.809 119.800 0.077 0.000 2.123 437 Q HA -0.181 4.158 4.340 -0.001 0.000 0.199 437 Q C 2.280 178.291 176.000 0.018 0.000 0.966 437 Q CA 0.917 56.788 55.803 0.113 0.000 0.845 437 Q CB -0.065 28.856 28.738 0.306 0.000 0.907 437 Q HN 0.484 nan 8.270 nan 0.000 0.439 438 Q N 0.210 120.012 119.800 0.003 0.000 2.124 438 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 438 Q C 2.082 178.038 176.000 -0.072 0.000 0.977 438 Q CA 1.469 57.220 55.803 -0.087 0.000 0.850 438 Q CB -0.316 28.390 28.738 -0.054 0.000 0.901 438 Q HN 0.375 nan 8.270 nan 0.000 0.429 439 A N 1.199 123.999 122.820 -0.034 0.000 1.873 439 A HA -0.055 4.264 4.320 -0.001 0.000 0.215 439 A C 2.377 179.918 177.584 -0.073 0.000 1.186 439 A CA 1.836 53.856 52.037 -0.028 0.000 0.616 439 A CB -0.737 18.265 19.000 0.003 0.000 0.823 439 A HN 0.356 nan 8.150 nan 0.000 0.442 440 A N -0.022 122.741 122.820 -0.095 0.000 1.917 440 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 440 A C 2.222 179.717 177.584 -0.148 0.000 1.182 440 A CA 1.793 53.717 52.037 -0.188 0.000 0.633 440 A CB -0.507 18.420 19.000 -0.121 0.000 0.819 440 A HN 0.568 nan 8.150 nan 0.000 0.448 441 R N -0.938 119.516 120.500 -0.076 0.000 2.148 441 R HA -0.039 4.301 4.340 -0.001 0.000 0.227 441 R C 2.157 178.444 176.300 -0.022 0.000 1.103 441 R CA 1.098 57.168 56.100 -0.050 0.000 0.983 441 R CB -0.183 29.994 30.300 -0.204 0.000 0.874 441 R HN 0.433 nan 8.270 nan 0.000 0.451 442 R N 0.553 121.027 120.500 -0.043 0.000 2.193 442 R HA 0.127 4.467 4.340 -0.001 0.000 0.213 442 R C 0.837 177.146 176.300 0.016 0.000 1.055 442 R CA 0.501 56.594 56.100 -0.011 0.000 0.995 442 R CB -0.208 30.090 30.300 -0.002 0.000 0.893 442 R HN 0.079 nan 8.270 nan 0.000 0.459 443 A N 2.049 124.833 122.820 -0.060 0.000 2.483 443 A HA 0.050 4.369 4.320 -0.001 0.000 0.238 443 A C 0.241 177.857 177.584 0.054 0.000 1.070 443 A CA -0.120 51.811 52.037 -0.176 0.000 0.770 443 A CB 0.306 18.782 19.000 -0.873 0.000 1.008 443 A HN 0.205 nan 8.150 nan 0.000 0.497 444 E N 0.000 120.289 120.200 0.148 0.000 2.725 444 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 444 E CA 0.000 56.516 56.400 0.193 0.000 0.976 444 E CB 0.000 29.827 29.700 0.211 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440