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_A 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 0.000 176.147 176.300 -0.255 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.182 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 N N 1.644 120.171 118.700 -0.288 0.000 2.437 2 N HA 0.344 5.084 4.740 -0.000 0.000 0.243 2 N C -1.962 173.408 175.510 -0.233 0.000 1.041 2 N CA 0.221 53.177 53.050 -0.156 0.000 0.940 2 N CB 0.208 38.674 38.487 -0.034 0.000 1.133 2 N HN 0.250 nan 8.380 nan 0.000 0.506 3 Y N 0.276 120.608 120.300 0.053 0.000 2.331 3 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 3 Y C 0.415 176.321 175.900 0.011 0.000 0.992 3 Y CA -0.927 57.189 58.100 0.026 0.000 1.121 3 Y CB 1.331 39.775 38.460 -0.027 0.000 1.184 3 Y HN 0.073 nan 8.280 nan 0.000 0.469 4 V N 5.543 125.537 119.914 0.133 0.000 2.459 4 V HA 0.476 4.595 4.120 -0.000 0.000 0.295 4 V C -0.289 175.783 176.094 -0.036 0.000 1.029 4 V CA -0.893 61.423 62.300 0.026 0.000 0.874 4 V CB 1.698 33.541 31.823 0.033 0.000 0.985 4 V HN 0.599 nan 8.190 nan 0.000 0.438 5 I N 5.370 125.899 120.570 -0.067 0.000 2.436 5 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 5 I C -0.647 175.412 176.117 -0.097 0.000 1.010 5 I CA -0.397 60.856 61.300 -0.078 0.000 1.098 5 I CB 2.037 39.985 38.000 -0.086 0.000 1.266 5 I HN 0.431 nan 8.210 nan 0.000 0.434 6 I N 5.774 126.302 120.570 -0.070 0.000 2.306 6 I HA 0.638 4.808 4.170 -0.000 0.000 0.288 6 I C 0.423 176.490 176.117 -0.083 0.000 1.036 6 I CA -0.298 60.955 61.300 -0.078 0.000 1.221 6 I CB 1.014 38.999 38.000 -0.025 0.000 1.385 6 I HN 0.821 nan 8.210 nan 0.000 0.472 7 G N 3.552 112.267 108.800 -0.141 0.000 3.400 7 G HA2 0.057 4.017 3.960 -0.000 0.000 0.679 7 G HA3 0.057 4.017 3.960 -0.000 0.000 0.679 7 G C -0.087 174.662 174.900 -0.252 0.000 1.239 7 G CA -0.554 44.445 45.100 -0.169 0.000 1.049 7 G HN 0.931 nan 8.290 nan 0.000 0.539 8 G N 0.670 109.204 108.800 -0.443 0.000 4.125 8 G HA2 0.510 4.469 3.960 -0.000 0.000 0.301 8 G HA3 0.510 4.469 3.960 -0.000 0.000 0.301 8 G C 0.105 174.750 174.900 -0.426 0.000 1.273 8 G CA 0.837 45.504 45.100 -0.721 0.000 1.095 8 G HN 0.708 nan 8.290 nan 0.000 0.582 9 D N -0.387 119.883 120.400 -0.216 0.000 2.723 9 D HA 0.582 5.222 4.640 -0.000 0.000 0.205 9 D C 2.166 178.407 176.300 -0.099 0.000 1.295 9 D CA 0.307 54.230 54.000 -0.128 0.000 1.112 9 D CB 0.513 41.210 40.800 -0.172 0.000 1.193 9 D HN -0.026 nan 8.370 nan 0.000 0.610 10 A N 0.241 122.992 122.820 -0.114 0.000 1.851 10 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 10 A C 2.107 179.651 177.584 -0.068 0.000 1.195 10 A CA 3.193 55.180 52.037 -0.083 0.000 0.622 10 A CB -1.384 17.555 19.000 -0.100 0.000 0.831 10 A HN 0.441 nan 8.150 nan 0.000 0.444 11 A N -0.862 121.916 122.820 -0.070 0.000 1.898 11 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 11 A C 2.434 179.976 177.584 -0.069 0.000 1.181 11 A CA 1.922 53.922 52.037 -0.060 0.000 0.620 11 A CB -1.399 17.575 19.000 -0.043 0.000 0.819 11 A HN 0.765 nan 8.150 nan 0.000 0.442 12 G N -0.857 107.892 108.800 -0.085 0.000 2.421 12 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 12 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 12 G C 1.412 176.237 174.900 -0.125 0.000 1.171 12 G CA 1.320 46.357 45.100 -0.105 0.000 0.775 12 G HN 0.355 nan 8.290 nan 0.000 0.543 13 M N 1.114 120.636 119.600 -0.129 0.000 2.447 13 M HA 0.173 4.653 4.480 -0.000 0.000 0.264 13 M C 2.599 178.858 176.300 -0.068 0.000 1.095 13 M CA 0.419 55.629 55.300 -0.150 0.000 1.125 13 M CB -0.775 31.721 32.600 -0.175 0.000 1.389 13 M HN 0.117 nan 8.290 nan 0.000 0.459 14 S N 1.442 117.111 115.700 -0.052 0.000 2.368 14 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 14 S C 2.149 176.703 174.600 -0.076 0.000 1.030 14 S CA 1.395 59.566 58.200 -0.049 0.000 0.999 14 S CB -0.279 62.895 63.200 -0.043 0.000 0.844 14 S HN 0.567 nan 8.310 nan 0.000 0.459 15 A N 1.754 124.519 122.820 -0.092 0.000 1.858 15 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 15 A C 2.404 179.894 177.584 -0.156 0.000 1.190 15 A CA 1.772 53.736 52.037 -0.122 0.000 0.617 15 A CB -1.310 17.617 19.000 -0.121 0.000 0.827 15 A HN 0.516 nan 8.150 nan 0.000 0.443 16 A N -0.799 121.929 122.820 -0.153 0.000 1.892 16 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 16 A C 2.175 179.671 177.584 -0.146 0.000 1.188 16 A CA 2.348 54.287 52.037 -0.163 0.000 0.631 16 A CB -0.552 18.341 19.000 -0.178 0.000 0.822 16 A HN 0.441 nan 8.150 nan 0.000 0.447 17 M N -0.710 118.815 119.600 -0.125 0.000 2.159 17 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 17 M C 2.207 178.424 176.300 -0.138 0.000 1.063 17 M CA 1.212 56.421 55.300 -0.151 0.000 1.110 17 M CB -1.401 31.112 32.600 -0.146 0.000 1.374 17 M HN 0.424 nan 8.290 nan 0.000 0.411 18 Q N 0.124 119.848 119.800 -0.127 0.000 2.050 18 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 18 Q C 2.263 178.173 176.000 -0.150 0.000 0.980 18 Q CA 1.415 57.146 55.803 -0.119 0.000 0.840 18 Q CB -0.537 28.135 28.738 -0.110 0.000 0.898 18 Q HN 0.544 nan 8.270 nan 0.000 0.424 19 I N -0.148 120.290 120.570 -0.220 0.000 2.179 19 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 19 I C 2.341 178.344 176.117 -0.191 0.000 1.088 19 I CA 0.801 61.912 61.300 -0.315 0.000 1.357 19 I CB -0.322 37.346 38.000 -0.554 0.000 1.051 19 I HN -0.031 nan 8.210 nan 0.000 0.409 20 V N 0.670 120.506 119.914 -0.131 0.000 2.407 20 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 20 V C 2.533 178.618 176.094 -0.016 0.000 1.055 20 V CA 1.787 64.060 62.300 -0.045 0.000 1.049 20 V CB -0.656 31.163 31.823 -0.008 0.000 0.662 20 V HN 0.352 nan 8.190 nan 0.000 0.455 21 R N -0.094 120.381 120.500 -0.042 0.000 2.153 21 R HA -0.018 4.322 4.340 -0.000 0.000 0.218 21 R C 1.290 177.579 176.300 -0.017 0.000 1.072 21 R CA 1.403 57.492 56.100 -0.018 0.000 0.990 21 R CB -0.108 30.171 30.300 -0.034 0.000 0.889 21 R HN 0.585 nan 8.270 nan 0.000 0.452 22 N N -0.323 118.354 118.700 -0.039 0.000 2.187 22 N HA 0.007 4.747 4.740 -0.000 0.000 0.212 22 N C -1.062 174.437 175.510 -0.018 0.000 1.152 22 N CA -0.014 53.018 53.050 -0.029 0.000 0.872 22 N CB 0.914 39.377 38.487 -0.041 0.000 1.025 22 N HN -0.059 nan 8.380 nan 0.000 0.514 23 D N -0.026 120.365 120.400 -0.015 0.000 2.323 23 D HA 0.138 4.778 4.640 -0.000 0.000 0.242 23 D C 0.009 176.331 176.300 0.036 0.000 1.347 23 D CA -0.181 53.832 54.000 0.022 0.000 0.988 23 D CB 1.018 41.846 40.800 0.047 0.000 1.314 23 D HN -0.187 nan 8.370 nan 0.000 0.564 24 E N 1.179 121.402 120.200 0.038 0.000 2.204 24 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 24 E C 1.224 177.854 176.600 0.050 0.000 0.989 24 E CA 0.783 57.208 56.400 0.040 0.000 0.824 24 E CB 0.205 29.924 29.700 0.032 0.000 0.756 24 E HN 0.374 nan 8.360 nan 0.000 0.477 25 N N 0.455 119.190 118.700 0.059 0.000 2.446 25 N HA 0.033 4.772 4.740 -0.000 0.000 0.179 25 N C 0.090 175.654 175.510 0.089 0.000 1.054 25 N CA 0.636 53.724 53.050 0.063 0.000 0.905 25 N CB -0.186 38.334 38.487 0.055 0.000 0.973 25 N HN 0.065 nan 8.380 nan 0.000 0.448 26 A N 1.400 124.298 122.820 0.130 0.000 2.565 26 A HA -0.004 4.316 4.320 -0.000 0.000 0.237 26 A C 0.386 178.072 177.584 0.170 0.000 1.053 26 A CA 0.044 52.214 52.037 0.222 0.000 0.755 26 A CB -0.328 18.822 19.000 0.250 0.000 0.980 26 A HN 0.249 nan 8.150 nan 0.000 0.506 27 N N 2.193 121.003 118.700 0.183 0.000 2.527 27 N HA 0.408 5.148 4.740 -0.000 0.000 0.236 27 N C -1.185 174.431 175.510 0.178 0.000 0.999 27 N CA -0.238 52.891 53.050 0.133 0.000 0.935 27 N CB 0.871 39.407 38.487 0.082 0.000 1.132 27 N HN 0.267 nan 8.380 nan 0.000 0.511 28 V N 3.730 123.723 119.914 0.132 0.000 2.370 28 V HA 0.409 4.529 4.120 -0.000 0.000 0.279 28 V C -0.085 176.026 176.094 0.029 0.000 1.029 28 V CA -0.807 61.553 62.300 0.099 0.000 0.870 28 V CB 1.300 33.140 31.823 0.028 0.000 0.984 28 V HN 0.329 nan 8.190 nan 0.000 0.451 29 V N 4.502 124.421 119.914 0.008 0.000 2.417 29 V HA 0.606 4.726 4.120 -0.000 0.000 0.291 29 V C 0.300 176.314 176.094 -0.134 0.000 1.024 29 V CA -0.380 61.868 62.300 -0.087 0.000 0.861 29 V CB 2.152 33.906 31.823 -0.115 0.000 0.985 29 V HN 1.008 nan 8.190 nan 0.000 0.436 30 T N 3.492 117.952 114.554 -0.155 0.000 2.807 30 T HA 0.779 5.128 4.350 -0.000 0.000 0.279 30 T C -0.853 173.757 174.700 -0.149 0.000 0.993 30 T CA -0.645 61.384 62.100 -0.118 0.000 0.970 30 T CB 1.216 70.072 68.868 -0.021 0.000 0.950 30 T HN 0.347 nan 8.240 nan 0.000 0.441 31 L N 2.493 123.607 121.223 -0.181 0.000 2.294 31 L HA 0.641 4.981 4.340 -0.000 0.000 0.283 31 L C -0.224 176.562 176.870 -0.140 0.000 1.015 31 L CA -0.806 53.916 54.840 -0.196 0.000 0.831 31 L CB 1.381 43.298 42.059 -0.237 0.000 1.217 31 L HN 0.695 nan 8.230 nan 0.000 0.420 32 E N 2.830 122.973 120.200 -0.096 0.000 2.176 32 E HA 0.200 4.550 4.350 -0.000 0.000 0.267 32 E C 0.401 176.960 176.600 -0.068 0.000 0.893 32 E CA -0.568 55.726 56.400 -0.176 0.000 0.761 32 E CB 1.852 31.274 29.700 -0.462 0.000 1.133 32 E HN 0.410 nan 8.360 nan 0.000 0.409 33 K N 2.695 123.041 120.400 -0.090 0.000 2.057 33 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 33 K C 0.898 177.464 176.600 -0.056 0.000 1.049 33 K CA 1.470 57.717 56.287 -0.067 0.000 0.931 33 K CB -0.248 32.206 32.500 -0.078 0.000 0.714 33 K HN 0.597 nan 8.250 nan 0.000 0.440 34 G N -0.125 108.639 108.800 -0.059 0.000 2.509 34 G HA2 0.070 4.030 3.960 -0.000 0.000 0.269 34 G HA3 0.070 4.030 3.960 -0.000 0.000 0.269 34 G C -0.166 174.729 174.900 -0.007 0.000 1.416 34 G CA -0.345 44.730 45.100 -0.042 0.000 1.052 34 G HN 0.337 nan 8.290 nan 0.000 0.542 35 E N -1.249 118.953 120.200 0.004 0.000 2.562 35 E HA 0.228 4.578 4.350 -0.000 0.000 0.214 35 E C -0.268 176.391 176.600 0.098 0.000 0.979 35 E CA 0.039 56.475 56.400 0.060 0.000 1.002 35 E CB 0.767 30.488 29.700 0.036 0.000 1.048 35 E HN 0.259 nan 8.360 nan 0.000 0.488 36 I N 1.203 121.801 120.570 0.047 0.000 2.418 36 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 36 I C -0.845 175.376 176.117 0.174 0.000 1.008 36 I CA -0.963 60.379 61.300 0.070 0.000 1.104 36 I CB 0.932 38.833 38.000 -0.164 0.000 1.264 36 I HN -0.129 nan 8.210 nan 0.000 0.438 37 Y N 2.918 123.313 120.300 0.157 0.000 2.403 37 Y HA 0.250 4.800 4.550 -0.000 0.000 0.323 37 Y C 1.159 177.262 175.900 0.338 0.000 1.226 37 Y CA -0.526 57.708 58.100 0.224 0.000 1.235 37 Y CB 1.639 40.234 38.460 0.225 0.000 1.248 37 Y HN 0.597 nan 8.280 nan 0.000 0.489 38 S N 1.668 117.609 115.700 0.402 0.000 3.292 38 S HA -0.245 4.225 4.470 -0.000 0.000 0.360 38 S C -1.032 173.735 174.600 0.279 0.000 0.930 38 S CA 0.871 59.255 58.200 0.307 0.000 1.317 38 S CB -2.091 61.386 63.200 0.462 0.000 0.920 38 S HN 0.639 nan 8.310 nan 0.000 0.540 39 Y N -2.147 118.205 120.300 0.086 0.000 2.570 39 Y HA 0.813 5.363 4.550 -0.000 0.000 0.345 39 Y C -0.346 175.579 175.900 0.041 0.000 1.014 39 Y CA -1.338 56.800 58.100 0.062 0.000 1.063 39 Y CB 1.241 39.734 38.460 0.055 0.000 1.272 39 Y HN 0.224 nan 8.280 nan 0.000 0.477 40 A N 3.021 125.866 122.820 0.042 0.000 2.506 40 A HA 0.230 4.550 4.320 -0.000 0.000 0.320 40 A C 0.541 178.130 177.584 0.008 0.000 1.424 40 A CA -0.627 51.384 52.037 -0.042 0.000 1.044 40 A CB -0.064 18.951 19.000 0.026 0.000 1.140 40 A HN 1.004 nan 8.150 nan 0.000 0.538 41 Q N 1.137 120.847 119.800 -0.150 0.000 2.234 41 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 41 Q C 1.666 177.686 176.000 0.034 0.000 0.980 41 Q CA 1.880 57.683 55.803 -0.000 0.000 0.869 41 Q CB -0.348 28.347 28.738 -0.071 0.000 0.912 41 Q HN 0.946 nan 8.270 nan 0.000 0.436 42 C N -0.283 119.027 119.300 0.016 0.000 2.419 42 C HA -0.070 4.390 4.460 -0.000 0.000 0.281 42 C C 2.471 177.546 174.990 0.142 0.000 1.336 42 C CA 0.866 59.919 59.018 0.060 0.000 1.770 42 C CB -1.298 26.470 27.740 0.046 0.000 1.929 42 C HN 0.697 nan 8.230 nan 0.000 0.509 43 G N -0.001 108.885 108.800 0.142 0.000 2.712 43 G HA2 0.065 4.025 3.960 -0.000 0.000 0.212 43 G HA3 0.065 4.025 3.960 -0.000 0.000 0.212 43 G C 1.473 176.465 174.900 0.153 0.000 1.142 43 G CA 0.027 45.256 45.100 0.215 0.000 0.789 43 G HN 0.514 nan 8.290 nan 0.000 0.535 44 L N 0.749 122.013 121.223 0.069 0.000 2.012 44 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 44 L C 0.011 176.815 176.870 -0.111 0.000 1.073 44 L CA 1.329 56.173 54.840 0.006 0.000 0.748 44 L CB -1.166 40.907 42.059 0.023 0.000 0.891 44 L HN 0.130 nan 8.230 nan 0.000 0.431 45 P HA -0.174 nan 4.420 nan 0.000 0.220 45 P C 0.953 177.947 177.300 -0.510 0.000 1.148 45 P CA 1.484 64.301 63.100 -0.471 0.000 0.803 45 P CB -0.048 31.238 31.700 -0.690 0.000 0.782 46 Y N -2.088 118.180 120.300 -0.055 0.000 2.490 46 Y HA -0.018 4.532 4.550 -0.000 0.000 0.285 46 Y C 2.248 178.122 175.900 -0.043 0.000 1.117 46 Y CA 0.037 58.108 58.100 -0.048 0.000 1.262 46 Y CB -0.731 37.711 38.460 -0.030 0.000 1.043 46 Y HN -0.264 nan 8.280 nan 0.000 0.553 47 V N 0.360 120.310 119.914 0.060 0.000 2.307 47 V HA -0.277 3.842 4.120 -0.000 0.000 0.245 47 V C 2.057 178.135 176.094 -0.027 0.000 1.045 47 V CA 1.786 64.099 62.300 0.023 0.000 1.024 47 V CB -0.454 31.381 31.823 0.020 0.000 0.651 47 V HN 0.387 nan 8.190 nan 0.000 0.449 48 I N 1.089 121.607 120.570 -0.087 0.000 2.361 48 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 48 I C 2.513 178.548 176.117 -0.136 0.000 1.133 48 I CA 1.748 62.967 61.300 -0.135 0.000 1.413 48 I CB -0.453 37.409 38.000 -0.230 0.000 1.073 48 I HN 0.463 nan 8.210 nan 0.000 0.424 49 S N 0.301 115.924 115.700 -0.129 0.000 2.522 49 S HA 0.086 4.556 4.470 -0.000 0.000 0.227 49 S C 1.785 176.372 174.600 -0.021 0.000 0.986 49 S CA 0.622 58.772 58.200 -0.085 0.000 0.929 49 S CB 0.105 63.271 63.200 -0.057 0.000 0.769 49 S HN 0.629 nan 8.310 nan 0.000 0.529 50 G N 0.520 109.316 108.800 -0.007 0.000 2.195 50 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 50 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 50 G C 1.038 175.953 174.900 0.025 0.000 0.984 50 G CA 0.240 45.345 45.100 0.009 0.000 0.633 50 G HN 1.233 nan 8.290 nan 0.000 0.525 51 A N -0.491 122.357 122.820 0.048 0.000 1.972 51 A HA 0.475 4.795 4.320 -0.000 0.000 0.219 51 A C 1.203 178.811 177.584 0.041 0.000 1.169 51 A CA 1.419 53.487 52.037 0.052 0.000 0.635 51 A CB -0.064 18.992 19.000 0.093 0.000 0.810 51 A HN 0.815 nan 8.150 nan 0.000 0.446 52 I N -1.730 118.874 120.570 0.057 0.000 2.441 52 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 52 I C 1.415 177.550 176.117 0.030 0.000 0.994 52 I CA -0.382 60.943 61.300 0.042 0.000 1.144 52 I CB 1.939 39.977 38.000 0.064 0.000 1.314 52 I HN 0.152 nan 8.210 nan 0.000 0.445 53 A N 4.407 127.239 122.820 0.021 0.000 1.883 53 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 53 A C 0.931 178.524 177.584 0.015 0.000 1.186 53 A CA 1.925 53.971 52.037 0.015 0.000 0.624 53 A CB -0.298 18.709 19.000 0.012 0.000 0.822 53 A HN 0.814 nan 8.150 nan 0.000 0.444 54 S N -4.458 111.254 115.700 0.019 0.000 2.588 54 S HA 0.380 4.850 4.470 -0.000 0.000 0.269 54 S C 0.529 175.144 174.600 0.024 0.000 1.157 54 S CA 0.293 58.503 58.200 0.017 0.000 0.824 54 S CB 0.714 63.922 63.200 0.013 0.000 1.126 54 S HN 0.751 nan 8.310 nan 0.000 0.464 55 T N -1.638 112.928 114.554 0.020 0.000 2.849 55 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 55 T C 1.356 176.076 174.700 0.034 0.000 1.066 55 T CA 1.619 63.735 62.100 0.027 0.000 1.130 55 T CB -0.748 68.122 68.868 0.003 0.000 0.864 55 T HN 0.780 nan 8.240 nan 0.000 0.481 56 E N 1.180 121.395 120.200 0.024 0.000 2.130 56 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 56 E C 1.834 178.457 176.600 0.039 0.000 0.998 56 E CA 1.046 57.462 56.400 0.027 0.000 0.806 56 E CB -0.034 29.677 29.700 0.018 0.000 0.738 56 E HN 0.340 nan 8.360 nan 0.000 0.459 57 K N 0.162 120.585 120.400 0.038 0.000 2.362 57 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 57 K C 2.015 178.648 176.600 0.055 0.000 1.046 57 K CA 0.581 56.891 56.287 0.038 0.000 0.952 57 K CB -0.057 32.462 32.500 0.032 0.000 0.753 57 K HN 0.352 nan 8.250 nan 0.000 0.466 58 L N 0.574 121.845 121.223 0.079 0.000 2.418 58 L HA 0.120 4.460 4.340 -0.000 0.000 0.218 58 L C 0.896 177.851 176.870 0.142 0.000 1.125 58 L CA -0.008 54.900 54.840 0.113 0.000 0.835 58 L CB -0.138 42.014 42.059 0.155 0.000 0.953 58 L HN -0.015 nan 8.230 nan 0.000 0.454 59 I N 0.687 121.336 120.570 0.131 0.000 2.505 59 I HA -0.013 4.157 4.170 -0.000 0.000 0.287 59 I C 1.355 177.533 176.117 0.101 0.000 1.104 59 I CA -0.151 61.239 61.300 0.150 0.000 1.387 59 I CB 1.345 39.418 38.000 0.121 0.000 1.404 59 I HN 0.046 nan 8.210 nan 0.000 0.528 60 A N 6.941 129.827 122.820 0.110 0.000 1.935 60 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 60 A C 1.175 178.776 177.584 0.027 0.000 1.178 60 A CA 0.761 52.835 52.037 0.063 0.000 0.640 60 A CB 0.169 19.206 19.000 0.063 0.000 0.825 60 A HN 0.737 nan 8.150 nan 0.000 0.447 61 R N -0.263 120.266 120.500 0.048 0.000 2.535 61 R HA 0.259 4.598 4.340 -0.000 0.000 0.274 61 R C -1.753 174.522 176.300 -0.042 0.000 1.090 61 R CA -0.683 55.343 56.100 -0.122 0.000 0.930 61 R CB 0.831 30.887 30.300 -0.407 0.000 1.223 61 R HN 0.265 nan 8.270 nan 0.000 0.441 62 N N 1.864 120.494 118.700 -0.118 0.000 2.508 62 N HA -0.017 4.723 4.740 -0.000 0.000 0.264 62 N C 1.016 176.555 175.510 0.048 0.000 1.216 62 N CA 0.007 53.054 53.050 -0.004 0.000 0.943 62 N CB 1.837 40.299 38.487 -0.041 0.000 1.113 62 N HN 0.471 nan 8.380 nan 0.000 0.447 63 V N 3.263 123.249 119.914 0.120 0.000 2.392 63 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 63 V C 2.274 178.366 176.094 -0.002 0.000 1.059 63 V CA 1.990 64.288 62.300 -0.004 0.000 1.051 63 V CB -0.282 31.422 31.823 -0.199 0.000 0.658 63 V HN 0.720 nan 8.190 nan 0.000 0.455 64 K N -0.833 119.556 120.400 -0.017 0.000 2.057 64 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 64 K C 2.079 178.647 176.600 -0.054 0.000 1.049 64 K CA 2.076 58.344 56.287 -0.032 0.000 0.931 64 K CB -0.350 32.131 32.500 -0.032 0.000 0.714 64 K HN 0.599 nan 8.250 nan 0.000 0.440 65 T N 0.680 115.175 114.554 -0.099 0.000 2.708 65 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 65 T C 1.488 176.135 174.700 -0.088 0.000 1.037 65 T CA 1.491 63.491 62.100 -0.165 0.000 1.146 65 T CB -0.362 68.360 68.868 -0.243 0.000 0.865 65 T HN 0.124 nan 8.240 nan 0.000 0.435 66 F N 1.635 121.621 119.950 0.060 0.000 2.126 66 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 66 F C 2.579 178.396 175.800 0.029 0.000 1.096 66 F CA 1.082 59.138 58.000 0.094 0.000 1.255 66 F CB -0.475 38.481 39.000 -0.074 0.000 0.997 66 F HN 0.024 nan 8.300 nan 0.000 0.479 67 R N -0.033 120.543 120.500 0.126 0.000 2.055 67 R HA -0.114 4.226 4.340 -0.000 0.000 0.228 67 R C 1.902 178.206 176.300 0.007 0.000 1.143 67 R CA 1.638 57.762 56.100 0.040 0.000 0.945 67 R CB -0.584 29.711 30.300 -0.008 0.000 0.841 67 R HN 0.182 nan 8.270 nan 0.000 0.429 68 D N 0.272 120.651 120.400 -0.035 0.000 2.091 68 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 68 D C 1.725 177.949 176.300 -0.127 0.000 0.980 68 D CA 1.227 55.185 54.000 -0.071 0.000 0.831 68 D CB -0.055 40.698 40.800 -0.079 0.000 0.987 68 D HN 0.101 nan 8.370 nan 0.000 0.460 69 K N -0.778 119.484 120.400 -0.231 0.000 2.116 69 K HA -0.047 4.272 4.320 -0.000 0.000 0.203 69 K C 1.291 177.593 176.600 -0.497 0.000 1.052 69 K CA 0.773 56.784 56.287 -0.460 0.000 0.952 69 K CB 0.116 32.154 32.500 -0.770 0.000 0.729 69 K HN 0.199 nan 8.250 nan 0.000 0.446 70 Y N -1.085 119.214 120.300 -0.001 0.000 2.444 70 Y HA 0.249 4.799 4.550 -0.000 0.000 0.249 70 Y C 1.026 176.944 175.900 0.031 0.000 1.134 70 Y CA 0.006 58.122 58.100 0.027 0.000 1.261 70 Y CB 1.420 39.924 38.460 0.073 0.000 1.143 70 Y HN 0.242 nan 8.280 nan 0.000 0.523 71 G N 1.719 110.591 108.800 0.120 0.000 2.198 71 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 71 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 71 G C -0.168 174.780 174.900 0.080 0.000 1.025 71 G CA 0.044 45.189 45.100 0.075 0.000 0.769 71 G HN 0.332 nan 8.290 nan 0.000 0.507 72 I N 0.550 121.181 120.570 0.102 0.000 2.342 72 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 72 I C 0.379 176.494 176.117 -0.003 0.000 1.010 72 I CA -0.597 60.733 61.300 0.050 0.000 1.308 72 I CB 1.215 39.242 38.000 0.046 0.000 1.400 72 I HN 0.005 nan 8.210 nan 0.000 0.488 73 D N 6.869 127.255 120.400 -0.023 0.000 2.541 73 D HA 0.166 4.805 4.640 -0.000 0.000 0.231 73 D C 0.001 176.228 176.300 -0.123 0.000 1.163 73 D CA -0.014 53.953 54.000 -0.056 0.000 1.077 73 D CB 0.164 40.947 40.800 -0.028 0.000 1.110 73 D HN 0.526 nan 8.370 nan 0.000 0.499 74 A N 4.341 127.066 122.820 -0.158 0.000 2.347 74 A HA 0.308 4.627 4.320 -0.000 0.000 0.287 74 A C 0.288 177.741 177.584 -0.218 0.000 1.199 74 A CA -0.497 51.386 52.037 -0.257 0.000 0.851 74 A CB 0.359 19.038 19.000 -0.534 0.000 1.118 74 A HN 0.211 nan 8.150 nan 0.000 0.525 75 K N 1.973 122.268 120.400 -0.176 0.000 2.156 75 K HA 0.512 4.831 4.320 -0.000 0.000 0.271 75 K C 0.032 176.649 176.600 0.028 0.000 0.995 75 K CA -0.414 55.722 56.287 -0.252 0.000 0.890 75 K CB 1.676 33.707 32.500 -0.782 0.000 1.073 75 K HN 0.599 nan 8.250 nan 0.000 0.454 76 V N -1.083 118.893 119.914 0.102 0.000 2.994 76 V HA 0.513 4.632 4.120 -0.000 0.000 0.318 76 V C 0.454 176.662 176.094 0.191 0.000 1.085 76 V CA -1.041 61.372 62.300 0.187 0.000 0.998 76 V CB 1.260 33.185 31.823 0.170 0.000 1.063 76 V HN 0.834 nan 8.190 nan 0.000 0.447 77 R N -0.658 119.872 120.500 0.050 0.000 3.863 77 R HA -0.185 4.155 4.340 -0.000 0.000 0.313 77 R C -0.768 175.418 176.300 -0.190 0.000 1.202 77 R CA 1.184 57.193 56.100 -0.151 0.000 0.852 77 R CB -2.301 27.761 30.300 -0.396 0.000 1.292 77 R HN 0.981 nan 8.270 nan 0.000 0.519 78 H N 0.590 119.591 119.070 -0.116 0.000 2.661 78 H HA 0.234 4.790 4.556 -0.000 0.000 0.290 78 H C -0.270 175.024 175.328 -0.056 0.000 1.082 78 H CA -0.497 55.532 56.048 -0.032 0.000 1.234 78 H CB 0.944 30.699 29.762 -0.012 0.000 1.387 78 H HN 0.133 nan 8.280 nan 0.000 0.476 79 E N 3.969 124.172 120.200 0.006 0.000 2.081 79 E HA 0.208 4.558 4.350 -0.000 0.000 0.281 79 E C -0.550 176.023 176.600 -0.044 0.000 0.986 79 E CA -0.690 55.678 56.400 -0.052 0.000 0.796 79 E CB 0.767 30.430 29.700 -0.062 0.000 1.085 79 E HN 0.313 nan 8.360 nan 0.000 0.398 80 V N 4.778 124.603 119.914 -0.149 0.000 2.529 80 V HA -0.031 4.089 4.120 -0.000 0.000 0.292 80 V C 1.457 177.409 176.094 -0.236 0.000 1.028 80 V CA 0.944 63.145 62.300 -0.165 0.000 1.074 80 V CB 0.888 32.526 31.823 -0.309 0.000 0.958 80 V HN 0.900 nan 8.190 nan 0.000 0.481 81 T N 1.184 115.752 114.554 0.022 0.000 2.990 81 T HA 0.250 4.599 4.350 -0.000 0.000 0.249 81 T C 0.308 175.149 174.700 0.234 0.000 1.039 81 T CA 0.044 62.201 62.100 0.095 0.000 1.036 81 T CB 0.178 69.096 68.868 0.084 0.000 0.994 81 T HN 0.725 nan 8.240 nan 0.000 0.489 82 K N -0.079 120.505 120.400 0.306 0.000 2.587 82 K HA 0.631 4.951 4.320 -0.000 0.000 0.276 82 K C -2.296 174.582 176.600 0.464 0.000 0.956 82 K CA -1.027 55.467 56.287 0.345 0.000 0.857 82 K CB 1.935 34.511 32.500 0.125 0.000 1.431 82 K HN -0.070 nan 8.250 nan 0.000 0.420 83 V N 1.504 121.653 119.914 0.392 0.000 2.540 83 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 83 V C -1.143 175.154 176.094 0.338 0.000 1.035 83 V CA -0.615 61.927 62.300 0.403 0.000 0.873 83 V CB 1.715 33.726 31.823 0.313 0.000 0.992 83 V HN 0.875 nan 8.190 nan 0.000 0.428 84 D N 3.024 123.672 120.400 0.414 0.000 2.412 84 D HA 0.175 4.815 4.640 -0.000 0.000 0.224 84 D C 1.198 177.648 176.300 0.249 0.000 1.093 84 D CA 0.007 54.184 54.000 0.296 0.000 0.850 84 D CB 2.008 43.015 40.800 0.345 0.000 1.046 84 D HN 0.734 nan 8.370 nan 0.000 0.507 85 T N 0.787 115.463 114.554 0.203 0.000 3.023 85 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 85 T C 1.258 176.025 174.700 0.110 0.000 1.093 85 T CA 0.471 62.696 62.100 0.210 0.000 1.129 85 T CB 0.344 69.311 68.868 0.165 0.000 0.899 85 T HN 0.231 nan 8.240 nan 0.000 0.491 86 E N 2.054 122.299 120.200 0.075 0.000 2.033 86 E HA 0.035 4.385 4.350 -0.000 0.000 0.189 86 E C 2.113 178.713 176.600 0.000 0.000 0.979 86 E CA 0.975 57.396 56.400 0.034 0.000 0.802 86 E CB -0.131 29.590 29.700 0.035 0.000 0.763 86 E HN 0.566 nan 8.360 nan 0.000 0.449 87 K N 0.705 121.114 120.400 0.015 0.000 2.432 87 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 87 K C 0.025 176.551 176.600 -0.122 0.000 1.038 87 K CA 0.136 56.411 56.287 -0.020 0.000 0.986 87 K CB 0.086 32.609 32.500 0.038 0.000 0.782 87 K HN 0.020 nan 8.250 nan 0.000 0.485 88 K N 0.767 121.060 120.400 -0.179 0.000 3.244 88 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 88 K C -0.918 175.396 176.600 -0.477 0.000 1.016 88 K CA 0.520 56.417 56.287 -0.649 0.000 0.754 88 K CB -1.728 30.224 32.500 -0.912 0.000 1.326 88 K HN 0.230 nan 8.250 nan 0.000 0.465 89 I N 0.482 121.043 120.570 -0.015 0.000 2.498 89 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 89 I C 0.080 176.281 176.117 0.139 0.000 1.032 89 I CA -1.324 59.978 61.300 0.002 0.000 1.073 89 I CB 2.194 40.072 38.000 -0.203 0.000 1.251 89 I HN -0.190 nan 8.210 nan 0.000 0.426 90 V N 6.244 126.252 119.914 0.157 0.000 2.427 90 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 90 V C -0.994 175.156 176.094 0.094 0.000 1.034 90 V CA -0.563 61.875 62.300 0.230 0.000 0.893 90 V CB 1.176 33.167 31.823 0.280 0.000 0.982 90 V HN 0.395 nan 8.190 nan 0.000 0.452 91 Y N 3.043 123.502 120.300 0.264 0.000 2.342 91 Y HA 0.711 5.261 4.550 -0.000 0.000 0.338 91 Y C 0.447 176.485 175.900 0.230 0.000 0.965 91 Y CA -0.480 57.757 58.100 0.228 0.000 1.159 91 Y CB 1.570 40.119 38.460 0.148 0.000 1.157 91 Y HN 0.703 nan 8.280 nan 0.000 0.486 92 A N 3.135 126.216 122.820 0.435 0.000 2.350 92 A HA 0.611 4.931 4.320 -0.000 0.000 0.324 92 A C -0.775 177.000 177.584 0.317 0.000 1.118 92 A CA -0.834 51.427 52.037 0.374 0.000 0.783 92 A CB 1.110 20.422 19.000 0.521 0.000 1.236 92 A HN 0.734 nan 8.150 nan 0.000 0.457 93 E N 2.129 122.437 120.200 0.180 0.000 2.151 93 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 93 E C -0.852 175.799 176.600 0.086 0.000 0.936 93 E CA -0.597 55.876 56.400 0.123 0.000 0.777 93 E CB 0.653 30.394 29.700 0.068 0.000 1.108 93 E HN 0.812 nan 8.360 nan 0.000 0.401 94 H N 3.699 122.791 119.070 0.036 0.000 2.886 94 H HA -0.023 4.533 4.556 -0.000 0.000 0.329 94 H C 0.806 176.136 175.328 0.005 0.000 1.044 94 H CA 1.301 57.333 56.048 -0.026 0.000 1.456 94 H CB 1.297 31.116 29.762 0.094 0.000 1.464 94 H HN 0.758 nan 8.280 nan 0.000 0.573 95 T N 1.983 116.401 114.554 -0.227 0.000 3.035 95 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 95 T C 1.363 176.088 174.700 0.041 0.000 1.109 95 T CA 0.488 62.544 62.100 -0.075 0.000 1.119 95 T CB 0.344 69.145 68.868 -0.112 0.000 0.900 95 T HN 0.397 nan 8.240 nan 0.000 0.503 96 K N 1.506 122.023 120.400 0.194 0.000 2.214 96 K HA 0.134 4.454 4.320 -0.000 0.000 0.210 96 K C 2.765 179.491 176.600 0.209 0.000 1.036 96 K CA 1.576 57.996 56.287 0.222 0.000 0.958 96 K CB -1.277 31.380 32.500 0.262 0.000 0.973 96 K HN 0.559 nan 8.250 nan 0.000 0.466 97 T N -0.084 114.637 114.554 0.278 0.000 2.995 97 T HA -0.000 4.350 4.350 -0.000 0.000 0.269 97 T C 0.595 175.338 174.700 0.072 0.000 1.091 97 T CA 0.613 62.763 62.100 0.082 0.000 1.128 97 T CB -0.058 68.771 68.868 -0.066 0.000 0.891 97 T HN 0.101 nan 8.240 nan 0.000 0.492 98 K N 0.343 120.818 120.400 0.126 0.000 3.407 98 K HA -0.115 4.205 4.320 -0.000 0.000 0.312 98 K C -0.884 175.714 176.600 -0.002 0.000 1.302 98 K CA 0.975 57.299 56.287 0.062 0.000 0.931 98 K CB -2.354 30.164 32.500 0.031 0.000 1.257 98 K HN 0.531 nan 8.250 nan 0.000 0.454 99 D N 0.642 121.022 120.400 -0.033 0.000 2.414 99 D HA 0.189 4.829 4.640 -0.000 0.000 0.242 99 D C 0.308 176.368 176.300 -0.400 0.000 1.129 99 D CA -0.064 53.780 54.000 -0.260 0.000 0.885 99 D CB 0.889 41.468 40.800 -0.368 0.000 1.198 99 D HN -0.170 nan 8.370 nan 0.000 0.437 100 V N 2.957 122.575 119.914 -0.493 0.000 2.427 100 V HA 0.409 4.528 4.120 -0.000 0.000 0.286 100 V C -0.277 175.489 176.094 -0.548 0.000 1.034 100 V CA -0.571 61.543 62.300 -0.310 0.000 0.893 100 V CB 0.395 32.163 31.823 -0.091 0.000 0.982 100 V HN 0.304 nan 8.190 nan 0.000 0.452 101 F N 1.827 121.819 119.950 0.071 0.000 2.551 101 F HA 0.554 5.081 4.527 -0.000 0.000 0.316 101 F C 0.379 176.054 175.800 -0.208 0.000 1.089 101 F CA -0.766 57.187 58.000 -0.078 0.000 0.915 101 F CB 1.761 40.746 39.000 -0.024 0.000 1.186 101 F HN 0.396 nan 8.300 nan 0.000 0.456 102 E N 2.059 122.097 120.200 -0.270 0.000 2.204 102 E HA 0.528 4.877 4.350 -0.000 0.000 0.276 102 E C -1.607 174.601 176.600 -0.653 0.000 0.974 102 E CA -0.658 55.512 56.400 -0.383 0.000 0.815 102 E CB 1.624 31.138 29.700 -0.310 0.000 1.119 102 E HN 0.373 nan 8.360 nan 0.000 0.393 103 F N 1.304 121.230 119.950 -0.040 0.000 2.612 103 F HA 0.163 4.690 4.527 -0.000 0.000 0.332 103 F C 0.321 176.139 175.800 0.029 0.000 1.167 103 F CA -0.897 57.115 58.000 0.021 0.000 0.970 103 F CB 1.702 40.738 39.000 0.060 0.000 1.234 103 F HN 0.247 nan 8.300 nan 0.000 0.453 104 S N 3.684 119.460 115.700 0.128 0.000 2.584 104 S HA 0.668 5.138 4.470 -0.000 0.000 0.273 104 S C -0.933 173.751 174.600 0.140 0.000 1.311 104 S CA -0.298 57.933 58.200 0.053 0.000 1.034 104 S CB 0.747 63.923 63.200 -0.041 0.000 0.939 104 S HN 0.578 nan 8.310 nan 0.000 0.513 105 Y N -0.175 120.143 120.300 0.031 0.000 2.553 105 Y HA 0.635 5.185 4.550 -0.000 0.000 0.347 105 Y C -0.098 175.791 175.900 -0.018 0.000 1.019 105 Y CA -1.209 56.899 58.100 0.013 0.000 1.032 105 Y CB 0.851 39.339 38.460 0.046 0.000 1.284 105 Y HN 0.459 nan 8.280 nan 0.000 0.466 106 D N 1.128 121.579 120.400 0.086 0.000 2.259 106 D HA 0.118 4.758 4.640 -0.000 0.000 0.216 106 D C -0.067 176.372 176.300 0.232 0.000 0.961 106 D CA 0.929 54.942 54.000 0.022 0.000 0.878 106 D CB 0.351 41.079 40.800 -0.120 0.000 1.009 106 D HN 0.543 nan 8.370 nan 0.000 0.490 107 R N 0.160 120.804 120.500 0.240 0.000 2.628 107 R HA 0.508 4.848 4.340 -0.000 0.000 0.288 107 R C -1.329 175.056 176.300 0.142 0.000 0.980 107 R CA -0.766 55.502 56.100 0.280 0.000 0.891 107 R CB 2.477 32.887 30.300 0.183 0.000 1.188 107 R HN -0.069 nan 8.270 nan 0.000 0.450 108 L N 3.386 124.574 121.223 -0.058 0.000 2.346 108 L HA 0.603 4.943 4.340 -0.000 0.000 0.274 108 L C -1.723 175.127 176.870 -0.033 0.000 1.007 108 L CA -0.849 53.807 54.840 -0.306 0.000 0.818 108 L CB 1.781 43.287 42.059 -0.922 0.000 1.284 108 L HN 0.540 nan 8.230 nan 0.000 0.424 109 L N 5.549 126.746 121.223 -0.042 0.000 2.356 109 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 109 L C -1.199 175.678 176.870 0.011 0.000 0.996 109 L CA -0.141 54.711 54.840 0.020 0.000 0.822 109 L CB 1.525 43.575 42.059 -0.015 0.000 1.256 109 L HN 0.564 nan 8.230 nan 0.000 0.413 110 I N 5.461 126.058 120.570 0.046 0.000 2.304 110 I HA 0.586 4.756 4.170 -0.000 0.000 0.291 110 I C 0.383 176.533 176.117 0.054 0.000 1.018 110 I CA -0.026 61.319 61.300 0.074 0.000 1.260 110 I CB 1.590 39.644 38.000 0.090 0.000 1.390 110 I HN 0.810 nan 8.210 nan 0.000 0.475 111 A N 3.506 126.350 122.820 0.041 0.000 3.176 111 A HA 0.267 4.587 4.320 -0.000 0.000 0.265 111 A C 0.816 178.408 177.584 0.013 0.000 0.936 111 A CA -0.322 51.723 52.037 0.013 0.000 1.033 111 A CB -0.355 18.629 19.000 -0.027 0.000 1.158 111 A HN 0.724 nan 8.150 nan 0.000 0.485 112 T N -2.949 111.642 114.554 0.063 0.000 3.107 112 T HA 0.446 4.796 4.350 -0.000 0.000 0.249 112 T C 1.304 176.040 174.700 0.060 0.000 1.096 112 T CA 0.906 63.046 62.100 0.067 0.000 1.012 112 T CB -0.241 68.732 68.868 0.176 0.000 0.977 112 T HN 1.988 nan 8.240 nan 0.000 0.527 113 G N 1.584 110.420 108.800 0.059 0.000 2.601 113 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.261 113 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.261 113 G C -0.102 174.853 174.900 0.092 0.000 1.289 113 G CA 0.185 45.323 45.100 0.065 0.000 0.920 113 G HN 1.446 nan 8.290 nan 0.000 0.571 114 V N -2.103 117.866 119.914 0.092 0.000 3.096 114 V HA 0.999 5.119 4.120 -0.000 0.000 0.319 114 V C 0.263 176.403 176.094 0.076 0.000 1.103 114 V CA -0.139 62.221 62.300 0.100 0.000 1.016 114 V CB 1.753 33.657 31.823 0.135 0.000 1.090 114 V HN 1.565 nan 8.190 nan 0.000 0.449 115 R N 0.987 121.530 120.500 0.072 0.000 2.670 115 R HA 0.714 5.054 4.340 -0.000 0.000 0.289 115 R C -3.004 173.335 176.300 0.065 0.000 0.965 115 R CA -1.945 54.193 56.100 0.064 0.000 0.899 115 R CB 1.986 32.319 30.300 0.055 0.000 1.173 115 R HN 0.555 nan 8.270 nan 0.000 0.456 116 P HA -0.007 nan 4.420 nan 0.000 0.268 116 P C -0.372 176.965 177.300 0.061 0.000 1.205 116 P CA -0.321 62.821 63.100 0.071 0.000 0.771 116 P CB 0.962 32.709 31.700 0.079 0.000 0.858 117 V N 4.785 124.733 119.914 0.057 0.000 2.432 117 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 117 V C 0.595 176.700 176.094 0.018 0.000 1.043 117 V CA -0.250 62.065 62.300 0.025 0.000 0.925 117 V CB 0.907 32.737 31.823 0.011 0.000 0.985 117 V HN 0.535 nan 8.190 nan 0.000 0.466 118 M N 9.362 128.959 119.600 -0.006 0.000 2.055 118 M HA 0.525 5.005 4.480 -0.000 0.000 0.347 118 M C -2.518 173.672 176.300 -0.185 0.000 1.123 118 M CA -1.977 53.310 55.300 -0.021 0.000 1.035 118 M CB 0.991 33.625 32.600 0.056 0.000 1.484 118 M HN 0.319 nan 8.290 nan 0.000 0.428 119 P HA 0.045 nan 4.420 nan 0.000 0.269 119 P C -0.728 176.190 177.300 -0.637 0.000 1.217 119 P CA -0.021 62.633 63.100 -0.743 0.000 0.783 119 P CB 0.464 31.248 31.700 -1.526 0.000 0.898 120 E N 1.249 121.166 120.200 -0.472 0.000 2.467 120 E HA 0.017 4.367 4.350 -0.000 0.000 0.321 120 E C -0.431 176.067 176.600 -0.170 0.000 1.388 120 E CA 0.300 56.559 56.400 -0.236 0.000 1.508 120 E CB -0.339 29.274 29.700 -0.145 0.000 1.250 120 E HN 0.396 nan 8.360 nan 0.000 0.500 121 W N 1.039 122.292 121.300 -0.079 0.000 2.316 121 W HA 0.193 4.853 4.660 0.000 0.000 0.321 121 W C 1.134 177.580 176.519 -0.122 0.000 1.203 121 W CA -1.180 56.064 57.345 -0.168 0.000 1.214 121 W CB 0.318 29.542 29.460 -0.392 0.000 1.169 121 W HN 0.239 nan 8.180 nan 0.000 0.561 122 E N 0.711 120.985 120.200 0.122 0.000 2.529 122 E HA 0.157 4.507 4.350 -0.000 0.000 0.259 122 E C 1.186 177.832 176.600 0.077 0.000 0.966 122 E CA 1.612 58.053 56.400 0.067 0.000 0.937 122 E CB 0.209 29.925 29.700 0.027 0.000 0.923 122 E HN 0.763 nan 8.360 nan 0.000 0.468 123 G N 4.605 113.488 108.800 0.138 0.000 2.195 123 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.246 123 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.246 123 G C 1.002 176.131 174.900 0.382 0.000 0.984 123 G CA 0.464 45.709 45.100 0.242 0.000 0.633 123 G HN 0.708 nan 8.290 nan 0.000 0.525 124 R N 0.260 120.968 120.500 0.347 0.000 2.190 124 R HA -0.175 4.165 4.340 -0.000 0.000 0.255 124 R C 1.455 177.884 176.300 0.215 0.000 1.143 124 R CA 2.206 58.511 56.100 0.342 0.000 0.965 124 R CB -0.276 30.140 30.300 0.194 0.000 0.889 124 R HN 0.464 nan 8.270 nan 0.000 0.448 125 D N -0.030 120.451 120.400 0.135 0.000 2.349 125 D HA 0.070 4.710 4.640 -0.000 0.000 0.214 125 D C 0.218 176.539 176.300 0.035 0.000 1.063 125 D CA 0.102 54.141 54.000 0.065 0.000 0.847 125 D CB 0.177 41.007 40.800 0.050 0.000 0.933 125 D HN 0.170 nan 8.370 nan 0.000 0.513 126 L N 1.494 122.750 121.223 0.055 0.000 2.485 126 L HA -0.028 4.312 4.340 -0.000 0.000 0.275 126 L C 0.913 177.754 176.870 -0.047 0.000 1.207 126 L CA -0.178 54.673 54.840 0.018 0.000 0.855 126 L CB 0.288 42.372 42.059 0.042 0.000 1.114 126 L HN -0.095 nan 8.230 nan 0.000 0.485 127 Q N 2.321 122.097 119.800 -0.041 0.000 2.274 127 Q HA 0.303 4.642 4.340 -0.000 0.000 0.280 127 Q C 0.716 176.673 176.000 -0.071 0.000 1.047 127 Q CA 0.907 56.673 55.803 -0.062 0.000 0.907 127 Q CB 0.726 29.454 28.738 -0.016 0.000 1.171 127 Q HN 0.772 nan 8.270 nan 0.000 0.381 128 G N 2.269 110.992 108.800 -0.128 0.000 2.179 128 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.220 128 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.220 128 G C -0.415 174.424 174.900 -0.101 0.000 0.990 128 G CA -0.121 44.975 45.100 -0.005 0.000 0.646 128 G HN 0.696 nan 8.290 nan 0.000 0.517 129 V N 3.376 123.105 119.914 -0.307 0.000 2.364 129 V HA 0.581 4.701 4.120 -0.000 0.000 0.272 129 V C 0.152 176.028 176.094 -0.363 0.000 1.036 129 V CA -0.544 61.582 62.300 -0.289 0.000 0.880 129 V CB 1.113 32.787 31.823 -0.247 0.000 0.991 129 V HN 0.355 nan 8.190 nan 0.000 0.460 130 H N 4.740 123.796 119.070 -0.024 0.000 2.690 130 H HA 0.595 5.151 4.556 -0.000 0.000 0.368 130 H C -0.780 174.586 175.328 0.064 0.000 1.150 130 H CA -0.611 55.456 56.048 0.033 0.000 1.174 130 H CB 2.541 32.333 29.762 0.049 0.000 1.684 130 H HN 0.419 nan 8.280 nan 0.000 0.538 131 L N 2.076 123.414 121.223 0.193 0.000 2.352 131 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 131 L C -0.596 176.361 176.870 0.146 0.000 1.034 131 L CA -1.060 53.873 54.840 0.154 0.000 0.806 131 L CB 1.427 43.556 42.059 0.118 0.000 1.244 131 L HN 0.200 nan 8.230 nan 0.000 0.447 132 L N 2.123 123.412 121.223 0.111 0.000 2.372 132 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 132 L C -0.219 176.695 176.870 0.074 0.000 0.989 132 L CA 0.205 55.094 54.840 0.082 0.000 0.841 132 L CB 1.085 43.176 42.059 0.053 0.000 1.225 132 L HN 0.614 nan 8.230 nan 0.000 0.414 133 K N 1.709 122.158 120.400 0.083 0.000 2.826 133 K HA 0.315 4.635 4.320 -0.000 0.000 0.195 133 K C 0.185 176.875 176.600 0.150 0.000 1.516 133 K CA 1.079 57.424 56.287 0.097 0.000 1.213 133 K CB 0.451 33.005 32.500 0.090 0.000 1.762 133 K HN 0.630 nan 8.250 nan 0.000 0.583 134 T N -1.866 112.761 114.554 0.123 0.000 2.938 134 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 134 T C 1.453 176.159 174.700 0.010 0.000 1.028 134 T CA -0.665 61.497 62.100 0.103 0.000 1.005 134 T CB 0.969 69.850 68.868 0.022 0.000 1.157 134 T HN 0.009 nan 8.240 nan 0.000 0.550 135 I N 1.102 121.571 120.570 -0.168 0.000 2.179 135 I HA -0.026 4.143 4.170 -0.000 0.000 0.242 135 I C -0.760 175.314 176.117 -0.072 0.000 1.088 135 I CA 0.950 62.166 61.300 -0.139 0.000 1.357 135 I CB -0.998 36.850 38.000 -0.254 0.000 1.051 135 I HN 0.538 nan 8.210 nan 0.000 0.409 136 P HA -0.175 nan 4.420 nan 0.000 0.216 136 P C 0.944 178.253 177.300 0.014 0.000 1.150 136 P CA 1.498 64.584 63.100 -0.024 0.000 0.843 136 P CB -0.075 31.611 31.700 -0.023 0.000 0.787 137 D N -0.755 119.661 120.400 0.027 0.000 2.097 137 D HA -0.138 4.501 4.640 -0.000 0.000 0.195 137 D C 2.026 178.348 176.300 0.038 0.000 0.989 137 D CA 1.686 55.724 54.000 0.065 0.000 0.827 137 D CB -0.851 39.994 40.800 0.075 0.000 0.966 137 D HN 0.072 nan 8.370 nan 0.000 0.456 138 A N 1.353 124.178 122.820 0.008 0.000 1.902 138 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 138 A C 2.030 179.597 177.584 -0.029 0.000 1.181 138 A CA 1.296 53.320 52.037 -0.022 0.000 0.623 138 A CB -0.316 18.673 19.000 -0.018 0.000 0.818 138 A HN 0.050 nan 8.150 nan 0.000 0.443 139 E N 0.106 120.299 120.200 -0.012 0.000 2.077 139 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 139 E C 2.143 178.747 176.600 0.007 0.000 0.989 139 E CA 1.035 57.432 56.400 -0.005 0.000 0.800 139 E CB -0.395 29.305 29.700 -0.001 0.000 0.746 139 E HN 0.601 nan 8.360 nan 0.000 0.452 140 R N 0.191 120.710 120.500 0.032 0.000 2.115 140 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 140 R C 2.545 178.844 176.300 -0.002 0.000 1.111 140 R CA 0.719 56.874 56.100 0.092 0.000 0.976 140 R CB -0.252 30.164 30.300 0.195 0.000 0.870 140 R HN 0.194 nan 8.270 nan 0.000 0.445 141 I N 0.760 121.205 120.570 -0.209 0.000 2.252 141 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 141 I C 2.157 178.186 176.117 -0.146 0.000 1.102 141 I CA 1.200 62.244 61.300 -0.427 0.000 1.385 141 I CB -0.173 37.648 38.000 -0.297 0.000 1.064 141 I HN 0.126 nan 8.210 nan 0.000 0.414 142 L N 0.372 121.554 121.223 -0.070 0.000 2.083 142 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 142 L C 2.535 179.405 176.870 -0.000 0.000 1.083 142 L CA 1.270 56.096 54.840 -0.024 0.000 0.752 142 L CB -0.420 41.628 42.059 -0.019 0.000 0.899 142 L HN 0.136 nan 8.230 nan 0.000 0.433 143 K N -0.414 119.991 120.400 0.008 0.000 2.057 143 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 143 K C 2.018 178.644 176.600 0.044 0.000 1.050 143 K CA 1.571 57.877 56.287 0.031 0.000 0.935 143 K CB -0.190 32.338 32.500 0.046 0.000 0.715 143 K HN 0.127 nan 8.250 nan 0.000 0.439 144 T N 1.155 115.742 114.554 0.056 0.000 2.684 144 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 144 T C 1.653 176.380 174.700 0.047 0.000 1.036 144 T CA 1.515 63.663 62.100 0.079 0.000 1.148 144 T CB -0.208 68.751 68.868 0.152 0.000 0.863 144 T HN 0.114 nan 8.240 nan 0.000 0.436 145 L N 0.624 121.868 121.223 0.035 0.000 2.093 145 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 145 L C 2.756 179.646 176.870 0.035 0.000 1.085 145 L CA 1.284 56.151 54.840 0.044 0.000 0.755 145 L CB -0.438 41.660 42.059 0.065 0.000 0.904 145 L HN 0.245 nan 8.230 nan 0.000 0.435 146 E N 0.126 120.343 120.200 0.029 0.000 2.072 146 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 146 E C 1.932 178.547 176.600 0.024 0.000 0.982 146 E CA 1.968 58.383 56.400 0.024 0.000 0.803 146 E CB -0.087 29.625 29.700 0.021 0.000 0.755 146 E HN 0.514 nan 8.360 nan 0.000 0.453 147 T N -1.436 113.135 114.554 0.027 0.000 3.000 147 T HA 0.024 4.374 4.350 -0.000 0.000 0.233 147 T C 1.096 175.810 174.700 0.024 0.000 1.036 147 T CA 0.166 62.281 62.100 0.025 0.000 1.333 147 T CB -0.993 67.892 68.868 0.028 0.000 1.048 147 T HN 0.097 nan 8.240 nan 0.000 0.425 148 N N 2.627 121.344 118.700 0.028 0.000 2.232 148 N HA -0.072 4.667 4.740 -0.000 0.000 0.251 148 N C -0.319 175.203 175.510 0.019 0.000 1.242 148 N CA 0.459 53.523 53.050 0.024 0.000 0.837 148 N CB 0.186 38.691 38.487 0.030 0.000 1.079 148 N HN 0.412 nan 8.380 nan 0.000 0.461 149 K N 3.372 123.781 120.400 0.014 0.000 2.273 149 K HA 0.186 4.506 4.320 -0.000 0.000 0.287 149 K C -1.143 175.460 176.600 0.005 0.000 1.089 149 K CA -0.433 55.861 56.287 0.011 0.000 0.909 149 K CB 0.275 32.781 32.500 0.010 0.000 1.123 149 K HN 0.238 nan 8.250 nan 0.000 0.473 150 V N 5.064 124.982 119.914 0.006 0.000 2.370 150 V HA 0.181 4.301 4.120 -0.000 0.000 0.279 150 V C 0.643 176.733 176.094 -0.007 0.000 1.029 150 V CA -0.302 61.992 62.300 -0.009 0.000 0.870 150 V CB 1.342 33.156 31.823 -0.014 0.000 0.984 150 V HN 0.842 nan 8.190 nan 0.000 0.451 151 E N 1.600 121.790 120.200 -0.017 0.000 2.354 151 E HA 0.152 4.502 4.350 -0.000 0.000 0.203 151 E C -0.323 176.263 176.600 -0.023 0.000 0.841 151 E CA -0.020 56.374 56.400 -0.009 0.000 1.046 151 E CB 0.708 30.406 29.700 -0.003 0.000 1.040 151 E HN 0.661 nan 8.360 nan 0.000 0.504 152 D N 1.338 121.713 120.400 -0.042 0.000 2.308 152 D HA 0.301 4.941 4.640 -0.000 0.000 0.242 152 D C -0.838 175.389 176.300 -0.121 0.000 1.059 152 D CA -0.190 53.776 54.000 -0.056 0.000 0.830 152 D CB 2.858 43.641 40.800 -0.028 0.000 1.161 152 D HN -0.169 nan 8.370 nan 0.000 0.494 153 V N 1.996 121.811 119.914 -0.166 0.000 2.540 153 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 153 V C 0.153 176.131 176.094 -0.194 0.000 1.035 153 V CA -0.517 61.601 62.300 -0.304 0.000 0.873 153 V CB 2.157 33.587 31.823 -0.654 0.000 0.992 153 V HN 0.491 nan 8.190 nan 0.000 0.428 154 T N 5.944 120.394 114.554 -0.173 0.000 2.797 154 T HA 0.658 5.008 4.350 -0.000 0.000 0.279 154 T C -0.334 174.326 174.700 -0.067 0.000 0.991 154 T CA -0.176 61.873 62.100 -0.085 0.000 0.979 154 T CB 1.073 69.918 68.868 -0.039 0.000 0.943 154 T HN 0.390 nan 8.240 nan 0.000 0.444 155 I N 4.155 124.727 120.570 0.003 0.000 2.354 155 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 155 I C -0.389 175.778 176.117 0.083 0.000 0.989 155 I CA -1.000 60.335 61.300 0.060 0.000 1.188 155 I CB 1.293 39.356 38.000 0.105 0.000 1.342 155 I HN 0.353 nan 8.210 nan 0.000 0.457 156 I N 5.334 125.977 120.570 0.122 0.000 2.315 156 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 156 I C 0.720 176.948 176.117 0.184 0.000 1.006 156 I CA -0.057 61.343 61.300 0.167 0.000 1.265 156 I CB 0.232 38.383 38.000 0.251 0.000 1.387 156 I HN 0.839 nan 8.210 nan 0.000 0.475 157 G N 4.232 113.131 108.800 0.166 0.000 2.707 157 G HA2 0.137 4.097 3.960 -0.000 0.000 0.686 157 G HA3 0.137 4.097 3.960 -0.000 0.000 0.686 157 G C -0.145 174.813 174.900 0.097 0.000 1.315 157 G CA -0.393 44.802 45.100 0.159 0.000 0.832 157 G HN 1.005 nan 8.290 nan 0.000 0.573 158 G N -0.858 107.981 108.800 0.065 0.000 3.387 158 G HA2 0.990 4.949 3.960 -0.000 0.000 0.194 158 G HA3 0.990 4.949 3.960 -0.000 0.000 0.194 158 G C 1.367 176.244 174.900 -0.038 0.000 1.417 158 G CA 1.281 46.378 45.100 -0.005 0.000 0.777 158 G HN 2.787 nan 8.290 nan 0.000 0.721 159 G N -1.020 107.737 108.800 -0.071 0.000 2.752 159 G HA2 0.237 4.197 3.960 -0.000 0.000 0.234 159 G HA3 0.237 4.197 3.960 -0.000 0.000 0.234 159 G C 1.271 176.131 174.900 -0.067 0.000 1.367 159 G CA 0.972 46.025 45.100 -0.079 0.000 0.879 159 G HN 1.712 nan 8.290 nan 0.000 0.563 160 A N -0.708 122.086 122.820 -0.045 0.000 1.873 160 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 160 A C 2.634 180.200 177.584 -0.030 0.000 1.193 160 A CA 2.639 54.661 52.037 -0.026 0.000 0.629 160 A CB -0.459 18.536 19.000 -0.009 0.000 0.826 160 A HN 1.050 nan 8.150 nan 0.000 0.447 161 I N -0.506 120.049 120.570 -0.025 0.000 2.202 161 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 161 I C 2.759 178.869 176.117 -0.012 0.000 1.091 161 I CA 1.126 62.413 61.300 -0.021 0.000 1.368 161 I CB -0.743 37.255 38.000 -0.002 0.000 1.058 161 I HN 0.403 nan 8.210 nan 0.000 0.410 162 G N 1.060 109.860 108.800 0.000 0.000 2.446 162 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 162 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 162 G C 1.570 176.468 174.900 -0.003 0.000 1.168 162 G CA 0.612 45.725 45.100 0.020 0.000 0.771 162 G HN 0.134 nan 8.290 nan 0.000 0.551 163 L N 0.635 121.806 121.223 -0.086 0.000 2.027 163 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 163 L C 2.756 179.668 176.870 0.070 0.000 1.074 163 L CA 1.586 56.322 54.840 -0.174 0.000 0.745 163 L CB -1.019 40.801 42.059 -0.398 0.000 0.898 163 L HN 0.344 nan 8.230 nan 0.000 0.433 164 E N -1.474 118.741 120.200 0.025 0.000 2.077 164 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 164 E C 2.117 178.670 176.600 -0.079 0.000 0.989 164 E CA 1.047 57.442 56.400 -0.007 0.000 0.800 164 E CB -0.069 29.568 29.700 -0.105 0.000 0.746 164 E HN 0.303 nan 8.360 nan 0.000 0.452 165 M N -0.118 119.439 119.600 -0.071 0.000 2.319 165 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 165 M C 2.303 178.630 176.300 0.046 0.000 1.068 165 M CA 0.757 55.983 55.300 -0.124 0.000 1.118 165 M CB -0.760 31.815 32.600 -0.041 0.000 1.395 165 M HN 0.087 nan 8.290 nan 0.000 0.435 166 A N 0.189 123.113 122.820 0.172 0.000 1.902 166 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 166 A C 2.154 179.857 177.584 0.199 0.000 1.181 166 A CA 1.999 54.194 52.037 0.263 0.000 0.623 166 A CB -0.700 18.482 19.000 0.304 0.000 0.818 166 A HN 0.584 nan 8.150 nan 0.000 0.443 167 E N -0.799 119.488 120.200 0.144 0.000 2.051 167 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 167 E C 1.986 178.567 176.600 -0.033 0.000 0.991 167 E CA 1.654 58.063 56.400 0.015 0.000 0.799 167 E CB -0.276 29.429 29.700 0.008 0.000 0.748 167 E HN 0.481 nan 8.360 nan 0.000 0.449 168 T N 0.299 114.781 114.554 -0.120 0.000 2.665 168 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 168 T C 1.362 175.941 174.700 -0.203 0.000 1.035 168 T CA 1.682 63.637 62.100 -0.243 0.000 1.151 168 T CB -0.383 68.203 68.868 -0.470 0.000 0.862 168 T HN 0.178 nan 8.240 nan 0.000 0.438 169 F N 0.647 120.592 119.950 -0.009 0.000 2.206 169 F HA 0.004 4.531 4.527 0.000 0.000 0.298 169 F C 2.441 178.247 175.800 0.010 0.000 1.090 169 F CA 0.038 58.038 58.000 -0.001 0.000 1.323 169 F CB -1.075 37.927 39.000 0.004 0.000 1.028 169 F HN -0.029 nan 8.300 nan 0.000 0.492 170 V N 0.054 120.074 119.914 0.177 0.000 2.295 170 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 170 V C 2.136 178.273 176.094 0.072 0.000 1.049 170 V CA 2.034 64.399 62.300 0.109 0.000 1.024 170 V CB -0.593 31.267 31.823 0.061 0.000 0.648 170 V HN 0.312 nan 8.190 nan 0.000 0.447 171 E N -0.198 120.023 120.200 0.035 0.000 2.204 171 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 171 E C 1.841 178.462 176.600 0.034 0.000 0.990 171 E CA 0.838 57.251 56.400 0.021 0.000 0.821 171 E CB -0.126 29.573 29.700 -0.002 0.000 0.750 171 E HN 0.518 nan 8.360 nan 0.000 0.477 172 L N -0.207 121.047 121.223 0.052 0.000 2.627 172 L HA 0.125 4.465 4.340 -0.000 0.000 0.233 172 L C 1.196 178.114 176.870 0.081 0.000 1.144 172 L CA 0.227 55.108 54.840 0.068 0.000 0.892 172 L CB -0.034 42.083 42.059 0.097 0.000 1.039 172 L HN 0.250 nan 8.230 nan 0.000 0.442 173 G N -0.284 108.562 108.800 0.078 0.000 2.143 173 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.248 173 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.248 173 G C 0.241 175.185 174.900 0.072 0.000 0.991 173 G CA -0.062 45.079 45.100 0.069 0.000 0.689 173 G HN 0.199 nan 8.290 nan 0.000 0.522 174 K N 0.040 120.498 120.400 0.097 0.000 2.090 174 K HA 0.467 4.787 4.320 -0.000 0.000 0.250 174 K C 0.342 176.982 176.600 0.066 0.000 1.004 174 K CA -0.804 55.527 56.287 0.073 0.000 0.919 174 K CB 1.104 33.648 32.500 0.073 0.000 1.045 174 K HN 0.276 nan 8.250 nan 0.000 0.471 175 K N 1.463 121.883 120.400 0.033 0.000 2.262 175 K HA 0.220 4.540 4.320 -0.000 0.000 0.282 175 K C -0.992 175.621 176.600 0.021 0.000 1.066 175 K CA -0.389 55.919 56.287 0.035 0.000 0.901 175 K CB 0.593 33.103 32.500 0.017 0.000 1.089 175 K HN 0.210 nan 8.250 nan 0.000 0.476 176 V N 5.311 125.258 119.914 0.054 0.000 2.398 176 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 176 V C -0.108 176.013 176.094 0.045 0.000 1.026 176 V CA -0.820 61.510 62.300 0.051 0.000 0.868 176 V CB 1.363 33.258 31.823 0.120 0.000 0.982 176 V HN 0.759 nan 8.190 nan 0.000 0.443 177 R N 4.922 125.428 120.500 0.009 0.000 2.637 177 R HA 0.782 5.122 4.340 -0.000 0.000 0.291 177 R C -1.115 175.195 176.300 0.016 0.000 0.963 177 R CA -0.670 55.426 56.100 -0.007 0.000 0.901 177 R CB 1.582 31.842 30.300 -0.067 0.000 1.160 177 R HN 0.717 nan 8.270 nan 0.000 0.457 178 M N 5.306 124.923 119.600 0.029 0.000 2.321 178 M HA 0.428 4.908 4.480 -0.000 0.000 0.315 178 M C -0.910 175.411 176.300 0.035 0.000 1.052 178 M CA -0.669 54.660 55.300 0.048 0.000 0.936 178 M CB 2.245 34.887 32.600 0.071 0.000 1.639 178 M HN 0.456 nan 8.290 nan 0.000 0.433 179 I N 2.320 122.919 120.570 0.049 0.000 2.382 179 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 179 I C -0.199 175.970 176.117 0.088 0.000 1.002 179 I CA -0.473 60.859 61.300 0.053 0.000 1.135 179 I CB 1.540 39.567 38.000 0.046 0.000 1.288 179 I HN 0.693 nan 8.210 nan 0.000 0.448 180 E N 7.093 127.349 120.200 0.092 0.000 2.166 180 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 180 E C -0.915 175.755 176.600 0.118 0.000 0.941 180 E CA -0.920 55.551 56.400 0.118 0.000 0.784 180 E CB 1.221 31.002 29.700 0.135 0.000 1.115 180 E HN 0.480 nan 8.360 nan 0.000 0.399 181 R N 3.193 123.778 120.500 0.141 0.000 2.441 181 R HA 0.269 4.608 4.340 -0.000 0.000 0.284 181 R C 0.866 177.222 176.300 0.094 0.000 1.070 181 R CA -0.491 55.679 56.100 0.118 0.000 1.047 181 R CB 0.193 30.568 30.300 0.125 0.000 1.016 181 R HN 0.535 nan 8.270 nan 0.000 0.477 182 N N 1.806 120.541 118.700 0.058 0.000 2.331 182 N HA -0.146 4.594 4.740 -0.000 0.000 0.180 182 N C 0.285 175.805 175.510 0.016 0.000 1.019 182 N CA 1.416 54.492 53.050 0.044 0.000 0.881 182 N CB -0.055 38.450 38.487 0.031 0.000 0.972 182 N HN 0.715 nan 8.380 nan 0.000 0.435 183 D N -0.622 119.751 120.400 -0.045 0.000 2.371 183 D HA -0.123 4.517 4.640 -0.000 0.000 0.221 183 D C 0.832 177.013 176.300 -0.199 0.000 0.986 183 D CA 1.142 55.056 54.000 -0.145 0.000 0.899 183 D CB -0.270 40.392 40.800 -0.230 0.000 0.902 183 D HN 0.253 nan 8.370 nan 0.000 0.530 184 H N -0.560 118.543 119.070 0.055 0.000 2.674 184 H HA 0.356 4.911 4.556 -0.000 0.000 0.274 184 H C 0.100 175.460 175.328 0.053 0.000 1.121 184 H CA -0.693 55.386 56.048 0.051 0.000 1.132 184 H CB 0.274 30.070 29.762 0.056 0.000 1.606 184 H HN 0.200 nan 8.280 nan 0.000 0.558 185 I N 0.794 121.455 120.570 0.152 0.000 2.587 185 I HA 0.051 4.220 4.170 -0.000 0.000 0.284 185 I C 1.378 177.554 176.117 0.099 0.000 1.134 185 I CA 0.957 62.331 61.300 0.124 0.000 1.410 185 I CB 0.740 38.800 38.000 0.100 0.000 1.392 185 I HN 0.429 nan 8.210 nan 0.000 0.545 186 G N 3.782 112.640 108.800 0.096 0.000 2.184 186 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.264 186 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.264 186 G C 0.963 175.885 174.900 0.037 0.000 0.975 186 G CA 0.745 45.885 45.100 0.066 0.000 0.642 186 G HN 0.708 nan 8.290 nan 0.000 0.536 187 T N -1.683 112.905 114.554 0.057 0.000 2.904 187 T HA 0.286 4.636 4.350 -0.000 0.000 0.267 187 T C 2.256 176.934 174.700 -0.037 0.000 1.059 187 T CA 1.558 63.679 62.100 0.035 0.000 1.137 187 T CB -0.014 68.923 68.868 0.115 0.000 0.879 187 T HN 0.487 nan 8.240 nan 0.000 0.467 188 I N -2.031 118.506 120.570 -0.055 0.000 3.196 188 I HA 0.307 4.476 4.170 -0.000 0.000 0.248 188 I C 0.150 176.053 176.117 -0.356 0.000 1.105 188 I CA -0.299 60.880 61.300 -0.200 0.000 1.482 188 I CB 0.258 38.169 38.000 -0.148 0.000 1.400 188 I HN 0.080 nan 8.210 nan 0.000 0.464 189 Y N 1.554 121.845 120.300 -0.016 0.000 2.446 189 Y HA 0.294 4.844 4.550 -0.000 0.000 0.338 189 Y C -0.116 175.789 175.900 0.008 0.000 1.055 189 Y CA -1.245 56.853 58.100 -0.003 0.000 1.101 189 Y CB 0.756 39.210 38.460 -0.010 0.000 1.221 189 Y HN -0.003 nan 8.280 nan 0.000 0.460 190 D N 0.854 121.355 120.400 0.168 0.000 2.378 190 D HA 0.015 4.655 4.640 -0.000 0.000 0.238 190 D C 1.248 177.623 176.300 0.125 0.000 1.180 190 D CA 0.599 54.668 54.000 0.116 0.000 0.895 190 D CB 1.067 41.926 40.800 0.100 0.000 1.192 190 D HN 0.900 nan 8.370 nan 0.000 0.438 191 G N 1.227 110.083 108.800 0.094 0.000 2.469 191 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 191 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 191 G C 1.060 175.993 174.900 0.054 0.000 1.150 191 G CA 1.220 46.372 45.100 0.086 0.000 0.763 191 G HN 0.626 nan 8.290 nan 0.000 0.561 192 D N 0.160 120.584 120.400 0.040 0.000 2.178 192 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 192 D C 2.235 178.505 176.300 -0.050 0.000 0.974 192 D CA 0.759 54.751 54.000 -0.015 0.000 0.841 192 D CB -0.392 40.421 40.800 0.022 0.000 0.953 192 D HN 0.258 nan 8.370 nan 0.000 0.478 193 M N 0.685 120.334 119.600 0.081 0.000 2.334 193 M HA 0.218 4.697 4.480 -0.000 0.000 0.266 193 M C 2.383 178.704 176.300 0.036 0.000 1.082 193 M CA 0.826 56.232 55.300 0.177 0.000 1.141 193 M CB -0.979 31.786 32.600 0.275 0.000 1.380 193 M HN 0.166 nan 8.290 nan 0.000 0.440 194 A N 0.378 123.193 122.820 -0.007 0.000 2.070 194 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 194 A C 2.031 179.526 177.584 -0.148 0.000 1.159 194 A CA 1.411 53.369 52.037 -0.131 0.000 0.656 194 A CB -0.673 18.302 19.000 -0.042 0.000 0.800 194 A HN 0.560 nan 8.150 nan 0.000 0.453 195 E N -1.049 119.101 120.200 -0.084 0.000 2.130 195 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 195 E C 1.592 178.080 176.600 -0.186 0.000 0.998 195 E CA 1.742 58.084 56.400 -0.096 0.000 0.806 195 E CB -0.391 29.126 29.700 -0.305 0.000 0.738 195 E HN 0.881 nan 8.360 nan 0.000 0.459 196 Y N 0.332 120.574 120.300 -0.095 0.000 2.274 196 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 196 Y C 2.118 177.980 175.900 -0.063 0.000 1.145 196 Y CA 0.561 58.587 58.100 -0.123 0.000 1.203 196 Y CB -0.156 38.189 38.460 -0.192 0.000 0.984 196 Y HN 0.049 nan 8.280 nan 0.000 0.533 197 I N -1.617 118.941 120.570 -0.020 0.000 2.277 197 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 197 I C 1.717 177.835 176.117 0.002 0.000 1.094 197 I CA 1.251 62.511 61.300 -0.067 0.000 1.393 197 I CB -0.620 37.163 38.000 -0.362 0.000 1.078 197 I HN 0.155 nan 8.210 nan 0.000 0.417 198 Y N 1.392 121.716 120.300 0.041 0.000 2.165 198 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 198 Y C 2.624 178.561 175.900 0.062 0.000 1.155 198 Y CA 1.261 59.387 58.100 0.043 0.000 1.164 198 Y CB -0.351 38.105 38.460 -0.008 0.000 0.978 198 Y HN 0.029 nan 8.280 nan 0.000 0.513 199 K N -0.135 120.375 120.400 0.185 0.000 2.057 199 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 199 K C 1.993 178.666 176.600 0.121 0.000 1.049 199 K CA 1.679 58.037 56.287 0.117 0.000 0.931 199 K CB -0.120 32.424 32.500 0.072 0.000 0.714 199 K HN 0.139 nan 8.250 nan 0.000 0.440 200 E N 0.908 121.207 120.200 0.164 0.000 2.106 200 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 200 E C 1.702 178.411 176.600 0.180 0.000 0.984 200 E CA 1.324 57.822 56.400 0.162 0.000 0.806 200 E CB -0.089 29.705 29.700 0.157 0.000 0.750 200 E HN 0.279 nan 8.360 nan 0.000 0.458 201 A N 0.566 123.559 122.820 0.288 0.000 1.877 201 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 201 A C 2.134 179.814 177.584 0.160 0.000 1.186 201 A CA 1.942 54.158 52.037 0.298 0.000 0.620 201 A CB -1.031 18.215 19.000 0.410 0.000 0.822 201 A HN 0.411 nan 8.150 nan 0.000 0.443 202 D N -0.618 119.860 120.400 0.130 0.000 2.104 202 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 202 D C 1.954 178.208 176.300 -0.077 0.000 0.994 202 D CA 1.804 55.838 54.000 0.058 0.000 0.830 202 D CB -0.139 40.700 40.800 0.064 0.000 0.959 202 D HN 0.473 nan 8.370 nan 0.000 0.452 203 K N -0.836 119.500 120.400 -0.106 0.000 2.113 203 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 203 K C 1.317 177.545 176.600 -0.621 0.000 1.047 203 K CA 1.366 57.474 56.287 -0.299 0.000 0.928 203 K CB -0.077 32.287 32.500 -0.227 0.000 0.716 203 K HN 0.426 nan 8.250 nan 0.000 0.446 204 H N -0.914 117.953 119.070 -0.338 0.000 2.517 204 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 204 H C -0.421 174.763 175.328 -0.241 0.000 1.023 204 H CA 0.257 56.110 56.048 -0.325 0.000 1.169 204 H CB 0.279 29.923 29.762 -0.198 0.000 1.454 204 H HN 0.353 nan 8.280 nan 0.000 0.556 205 H N -0.968 118.153 119.070 0.086 0.000 2.839 205 H HA -0.140 4.417 4.556 0.000 0.000 0.298 205 H C 0.098 175.476 175.328 0.083 0.000 1.224 205 H CA 0.501 56.588 56.048 0.065 0.000 1.144 205 H CB -2.495 27.291 29.762 0.039 0.000 1.372 205 H HN 0.394 nan 8.280 nan 0.000 0.408 206 I N 1.595 122.264 120.570 0.165 0.000 2.301 206 I HA 0.052 4.221 4.170 -0.000 0.000 0.292 206 I C 1.100 177.300 176.117 0.138 0.000 1.046 206 I CA 0.173 61.571 61.300 0.163 0.000 1.282 206 I CB 0.967 39.096 38.000 0.216 0.000 1.409 206 I HN 0.158 nan 8.210 nan 0.000 0.484 207 E N 7.731 127.987 120.200 0.093 0.000 2.257 207 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 207 E C -0.877 175.749 176.600 0.044 0.000 1.049 207 E CA -0.326 56.103 56.400 0.048 0.000 0.876 207 E CB 0.716 30.410 29.700 -0.009 0.000 1.035 207 E HN 0.504 nan 8.360 nan 0.000 0.419 208 I N 6.331 126.937 120.570 0.061 0.000 2.362 208 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 208 I C -0.410 175.716 176.117 0.015 0.000 0.994 208 I CA -0.751 60.594 61.300 0.075 0.000 1.158 208 I CB 1.133 39.246 38.000 0.190 0.000 1.315 208 I HN 0.422 nan 8.210 nan 0.000 0.451 209 L N 6.282 127.502 121.223 -0.005 0.000 2.282 209 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 209 L C -0.089 176.786 176.870 0.009 0.000 1.033 209 L CA -0.323 54.499 54.840 -0.030 0.000 0.807 209 L CB 1.538 43.550 42.059 -0.077 0.000 1.209 209 L HN 0.550 nan 8.230 nan 0.000 0.423 210 T N 1.284 115.832 114.554 -0.009 0.000 2.918 210 T HA 0.192 4.542 4.350 -0.000 0.000 0.286 210 T C 0.348 175.053 174.700 0.008 0.000 1.026 210 T CA -0.458 61.643 62.100 0.001 0.000 1.031 210 T CB 1.204 70.037 68.868 -0.059 0.000 1.046 210 T HN 0.659 nan 8.240 nan 0.000 0.479 211 N N 1.749 120.463 118.700 0.024 0.000 2.686 211 N HA -0.211 4.529 4.740 -0.000 0.000 0.261 211 N C -0.687 174.841 175.510 0.030 0.000 1.001 211 N CA 0.895 53.960 53.050 0.025 0.000 0.764 211 N CB -0.590 37.904 38.487 0.012 0.000 0.898 211 N HN 0.762 nan 8.380 nan 0.000 0.544 212 E N 0.250 120.475 120.200 0.042 0.000 2.290 212 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 212 E C -1.345 175.285 176.600 0.049 0.000 0.889 212 E CA -0.836 55.593 56.400 0.048 0.000 0.760 212 E CB 0.667 30.402 29.700 0.059 0.000 1.206 212 E HN 0.296 nan 8.360 nan 0.000 0.419 213 N N 2.658 121.381 118.700 0.038 0.000 2.408 213 N HA 0.220 4.960 4.740 -0.000 0.000 0.280 213 N C -0.599 174.889 175.510 -0.037 0.000 1.002 213 N CA -0.398 52.673 53.050 0.035 0.000 0.907 213 N CB 1.998 40.517 38.487 0.053 0.000 1.161 213 N HN 0.184 nan 8.380 nan 0.000 0.488 214 V N 2.725 122.564 119.914 -0.125 0.000 2.599 214 V HA -0.030 4.089 4.120 -0.000 0.000 0.300 214 V C 1.553 177.361 176.094 -0.477 0.000 1.034 214 V CA 0.617 62.642 62.300 -0.458 0.000 1.115 214 V CB 0.989 32.179 31.823 -1.055 0.000 0.934 214 V HN 0.735 nan 8.190 nan 0.000 0.485 215 K N 2.689 122.814 120.400 -0.458 0.000 2.286 215 K HA 0.604 4.924 4.320 -0.000 0.000 0.203 215 K C 0.357 176.744 176.600 -0.355 0.000 1.078 215 K CA 0.831 56.954 56.287 -0.273 0.000 0.957 215 K CB 0.741 33.146 32.500 -0.158 0.000 1.018 215 K HN 0.879 nan 8.250 nan 0.000 0.484 216 A N -0.237 122.289 122.820 -0.489 0.000 2.586 216 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 216 A C -1.825 175.496 177.584 -0.439 0.000 1.062 216 A CA -0.793 50.982 52.037 -0.438 0.000 0.666 216 A CB 0.512 19.413 19.000 -0.164 0.000 1.281 216 A HN 0.036 nan 8.150 nan 0.000 0.421 217 F N 1.296 121.203 119.950 -0.072 0.000 2.443 217 F HA 0.636 5.163 4.527 -0.000 0.000 0.335 217 F C 0.614 176.397 175.800 -0.028 0.000 1.104 217 F CA -0.763 57.204 58.000 -0.054 0.000 1.013 217 F CB 1.743 40.732 39.000 -0.017 0.000 1.136 217 F HN 0.310 nan 8.300 nan 0.000 0.470 218 K N 1.472 121.967 120.400 0.159 0.000 2.267 218 K HA 0.893 5.213 4.320 -0.000 0.000 0.246 218 K C 0.116 176.751 176.600 0.059 0.000 0.954 218 K CA -0.719 55.613 56.287 0.074 0.000 0.824 218 K CB 2.109 34.626 32.500 0.029 0.000 1.167 218 K HN 0.870 nan 8.250 nan 0.000 0.431 219 G N 0.720 109.544 108.800 0.040 0.000 2.341 219 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.293 219 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.293 219 G C -0.206 174.708 174.900 0.024 0.000 1.298 219 G CA -0.287 44.829 45.100 0.027 0.000 0.868 219 G HN 0.585 nan 8.290 nan 0.000 0.540 220 N N -0.517 118.193 118.700 0.017 0.000 2.129 220 N HA 0.279 5.019 4.740 -0.000 0.000 0.224 220 N C 1.366 176.886 175.510 0.017 0.000 1.039 220 N CA 1.330 54.389 53.050 0.015 0.000 1.101 220 N CB 0.146 38.640 38.487 0.011 0.000 1.401 220 N HN 0.406 nan 8.380 nan 0.000 0.582 221 E N -0.688 119.520 120.200 0.014 0.000 2.250 221 E HA 0.102 4.452 4.350 -0.000 0.000 0.192 221 E C 0.092 176.698 176.600 0.010 0.000 0.986 221 E CA 0.227 56.635 56.400 0.013 0.000 0.849 221 E CB 0.154 29.861 29.700 0.012 0.000 0.797 221 E HN 0.397 nan 8.360 nan 0.000 0.482 222 R N 0.092 120.597 120.500 0.008 0.000 2.668 222 R HA 0.430 4.769 4.340 -0.000 0.000 0.279 222 R C -0.300 176.000 176.300 0.001 0.000 0.976 222 R CA -0.639 55.462 56.100 0.002 0.000 0.978 222 R CB 1.180 31.482 30.300 0.004 0.000 1.133 222 R HN -0.050 nan 8.270 nan 0.000 0.484 223 V N 2.247 122.152 119.914 -0.015 0.000 2.715 223 V HA 0.006 4.126 4.120 -0.000 0.000 0.299 223 V C 0.816 176.901 176.094 -0.016 0.000 1.054 223 V CA 0.596 62.884 62.300 -0.019 0.000 1.077 223 V CB 0.791 32.565 31.823 -0.081 0.000 0.972 223 V HN 1.081 nan 8.190 nan 0.000 0.484 224 E N 5.114 125.314 120.200 -0.001 0.000 2.665 224 E HA 0.534 4.884 4.350 -0.000 0.000 0.225 224 E C 0.013 176.617 176.600 0.006 0.000 0.922 224 E CA 0.261 56.660 56.400 -0.002 0.000 1.242 224 E CB 1.031 30.733 29.700 0.003 0.000 1.197 224 E HN 0.759 nan 8.360 nan 0.000 0.581 225 A N 0.644 123.476 122.820 0.020 0.000 2.612 225 A HA 0.574 4.894 4.320 -0.000 0.000 0.293 225 A C -1.467 176.166 177.584 0.083 0.000 1.075 225 A CA -0.611 51.447 52.037 0.035 0.000 0.680 225 A CB 2.105 21.111 19.000 0.009 0.000 1.279 225 A HN 0.023 nan 8.150 nan 0.000 0.411 226 V N 1.518 121.493 119.914 0.102 0.000 2.417 226 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 226 V C 0.079 176.186 176.094 0.020 0.000 1.024 226 V CA -0.395 62.003 62.300 0.165 0.000 0.861 226 V CB 1.444 33.397 31.823 0.217 0.000 0.985 226 V HN 0.906 nan 8.190 nan 0.000 0.436 227 E N 3.415 123.580 120.200 -0.058 0.000 2.156 227 E HA 0.581 4.931 4.350 -0.000 0.000 0.279 227 E C -0.235 176.265 176.600 -0.166 0.000 0.965 227 E CA -0.333 55.977 56.400 -0.150 0.000 0.789 227 E CB 1.535 31.152 29.700 -0.138 0.000 1.098 227 E HN 0.873 nan 8.360 nan 0.000 0.397 228 T N 0.447 114.919 114.554 -0.137 0.000 2.807 228 T HA 0.190 4.540 4.350 -0.000 0.000 0.277 228 T C 0.652 175.310 174.700 -0.070 0.000 1.006 228 T CA -0.419 61.633 62.100 -0.079 0.000 1.006 228 T CB 1.003 69.902 68.868 0.051 0.000 1.274 228 T HN 0.452 nan 8.240 nan 0.000 0.569 229 D N -0.730 119.651 120.400 -0.032 0.000 2.378 229 D HA 0.034 4.674 4.640 -0.000 0.000 0.227 229 D C 0.974 177.268 176.300 -0.010 0.000 1.012 229 D CA 0.524 54.512 54.000 -0.021 0.000 0.905 229 D CB -0.051 40.748 40.800 -0.003 0.000 0.895 229 D HN 0.648 nan 8.370 nan 0.000 0.532 230 K N -0.929 119.472 120.400 0.003 0.000 2.477 230 K HA 0.422 4.741 4.320 -0.000 0.000 0.208 230 K C 0.533 177.133 176.600 0.001 0.000 1.117 230 K CA 0.163 56.467 56.287 0.029 0.000 1.039 230 K CB 2.117 34.666 32.500 0.082 0.000 0.937 230 K HN 0.198 nan 8.250 nan 0.000 0.570 231 G N 0.133 108.851 108.800 -0.136 0.000 2.315 231 G HA2 0.151 4.111 3.960 -0.000 0.000 0.294 231 G HA3 0.151 4.111 3.960 -0.000 0.000 0.294 231 G C -1.525 172.936 174.900 -0.731 0.000 1.300 231 G CA -0.598 44.258 45.100 -0.406 0.000 0.843 231 G HN -0.151 nan 8.290 nan 0.000 0.527 232 T N 0.776 114.817 114.554 -0.855 0.000 2.881 232 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 232 T C -1.477 172.838 174.700 -0.642 0.000 0.990 232 T CA -0.177 61.534 62.100 -0.648 0.000 0.976 232 T CB 0.874 69.572 68.868 -0.284 0.000 0.970 232 T HN 0.440 nan 8.240 nan 0.000 0.438 233 Y N 1.115 121.410 120.300 -0.008 0.000 2.409 233 Y HA 0.511 5.061 4.550 -0.000 0.000 0.343 233 Y C 0.507 176.401 175.900 -0.009 0.000 0.973 233 Y CA -1.386 56.710 58.100 -0.008 0.000 1.064 233 Y CB 1.454 39.910 38.460 -0.007 0.000 1.207 233 Y HN 0.416 nan 8.280 nan 0.000 0.452 234 K N 2.195 122.674 120.400 0.131 0.000 2.448 234 K HA 0.544 4.864 4.320 -0.000 0.000 0.278 234 K C -0.875 175.752 176.600 0.045 0.000 1.009 234 K CA 0.127 56.451 56.287 0.062 0.000 0.995 234 K CB 0.198 32.723 32.500 0.041 0.000 0.917 234 K HN 0.873 nan 8.250 nan 0.000 0.481 235 A N 4.071 126.897 122.820 0.010 0.000 2.465 235 A HA 0.246 4.565 4.320 -0.000 0.000 0.292 235 A C -0.914 176.639 177.584 -0.052 0.000 1.041 235 A CA -0.821 51.196 52.037 -0.032 0.000 0.718 235 A CB 1.103 20.077 19.000 -0.044 0.000 1.266 235 A HN 0.832 nan 8.150 nan 0.000 0.403 236 D N 1.036 121.395 120.400 -0.068 0.000 2.360 236 D HA 0.203 4.843 4.640 -0.000 0.000 0.210 236 D C 0.008 176.264 176.300 -0.073 0.000 1.047 236 D CA 0.733 54.699 54.000 -0.057 0.000 0.854 236 D CB 0.843 41.617 40.800 -0.043 0.000 0.936 236 D HN 0.413 nan 8.370 nan 0.000 0.514 237 L N 0.573 121.721 121.223 -0.126 0.000 2.565 237 L HA 0.303 4.643 4.340 -0.000 0.000 0.261 237 L C -1.919 174.830 176.870 -0.202 0.000 0.932 237 L CA -0.591 54.168 54.840 -0.135 0.000 0.878 237 L CB 2.324 44.266 42.059 -0.195 0.000 1.333 237 L HN -0.372 nan 8.230 nan 0.000 0.409 238 V N 4.955 124.764 119.914 -0.176 0.000 2.487 238 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 238 V C -0.530 175.508 176.094 -0.092 0.000 1.028 238 V CA -0.539 61.620 62.300 -0.235 0.000 0.860 238 V CB 1.802 33.302 31.823 -0.538 0.000 0.991 238 V HN 0.558 nan 8.190 nan 0.000 0.427 239 L N 6.458 127.669 121.223 -0.021 0.000 2.287 239 L HA 0.649 4.989 4.340 -0.000 0.000 0.287 239 L C -0.419 176.522 176.870 0.119 0.000 1.022 239 L CA 0.077 54.982 54.840 0.108 0.000 0.814 239 L CB 1.625 43.809 42.059 0.209 0.000 1.217 239 L HN 0.464 nan 8.230 nan 0.000 0.420 240 V N 4.236 124.247 119.914 0.161 0.000 2.383 240 V HA 0.466 4.586 4.120 -0.000 0.000 0.275 240 V C 0.314 176.526 176.094 0.197 0.000 1.036 240 V CA -0.239 62.204 62.300 0.238 0.000 0.889 240 V CB 1.140 33.174 31.823 0.352 0.000 0.985 240 V HN 0.826 nan 8.190 nan 0.000 0.459 241 S N 3.536 119.349 115.700 0.189 0.000 2.317 241 S HA 0.270 4.740 4.470 -0.000 0.000 0.144 241 S C 0.190 174.880 174.600 0.151 0.000 1.660 241 S CA -0.185 58.100 58.200 0.142 0.000 1.273 241 S CB 0.766 64.028 63.200 0.104 0.000 1.330 241 S HN 0.784 nan 8.310 nan 0.000 0.395 242 V N 0.080 120.101 119.914 0.179 0.000 3.427 242 V HA 0.821 4.941 4.120 -0.000 0.000 0.305 242 V C 0.689 176.910 176.094 0.211 0.000 1.412 242 V CA 0.378 62.807 62.300 0.215 0.000 1.086 242 V CB -0.115 31.862 31.823 0.258 0.000 0.964 242 V HN 0.831 nan 8.190 nan 0.000 0.439 243 G N -0.112 108.779 108.800 0.151 0.000 2.345 243 G HA2 0.471 4.431 3.960 -0.000 0.000 0.310 243 G HA3 0.471 4.431 3.960 -0.000 0.000 0.310 243 G C -1.218 173.745 174.900 0.104 0.000 1.476 243 G CA 0.009 45.198 45.100 0.149 0.000 0.978 243 G HN 1.390 nan 8.290 nan 0.000 0.656 244 V N -2.424 117.554 119.914 0.106 0.000 3.001 244 V HA 0.951 5.071 4.120 -0.000 0.000 0.314 244 V C -0.362 175.789 176.094 0.095 0.000 1.099 244 V CA -1.239 61.120 62.300 0.097 0.000 0.989 244 V CB 2.185 34.072 31.823 0.106 0.000 1.040 244 V HN 0.982 nan 8.190 nan 0.000 0.434 245 K N 2.605 123.050 120.400 0.074 0.000 2.397 245 K HA 0.587 4.906 4.320 -0.000 0.000 0.253 245 K C -2.989 173.640 176.600 0.049 0.000 0.932 245 K CA -2.186 54.127 56.287 0.044 0.000 0.795 245 K CB 2.686 35.196 32.500 0.017 0.000 1.159 245 K HN 0.537 nan 8.250 nan 0.000 0.424 246 P HA -0.015 nan 4.420 nan 0.000 0.262 246 P C -0.835 176.485 177.300 0.035 0.000 1.182 246 P CA -0.004 63.107 63.100 0.018 0.000 0.761 246 P CB 0.338 31.990 31.700 -0.079 0.000 0.795 247 N N 2.315 121.063 118.700 0.081 0.000 2.971 247 N HA 0.032 4.772 4.740 -0.000 0.000 0.294 247 N C 0.660 176.296 175.510 0.211 0.000 1.210 247 N CA 0.391 53.523 53.050 0.138 0.000 1.157 247 N CB -0.314 38.257 38.487 0.141 0.000 1.450 247 N HN 0.469 nan 8.380 nan 0.000 0.527 248 T N -4.559 110.036 114.554 0.069 0.000 3.058 248 T HA 0.111 4.461 4.350 -0.000 0.000 0.278 248 T C 0.901 175.463 174.700 -0.231 0.000 0.974 248 T CA -0.296 61.717 62.100 -0.145 0.000 0.893 248 T CB 0.404 69.178 68.868 -0.157 0.000 1.138 248 T HN -0.110 nan 8.240 nan 0.000 0.529 249 D N 2.349 122.730 120.400 -0.031 0.000 2.158 249 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 249 D C 1.610 177.903 176.300 -0.012 0.000 0.995 249 D CA 1.311 55.299 54.000 -0.020 0.000 0.846 249 D CB -0.490 40.335 40.800 0.041 0.000 0.941 249 D HN 0.712 nan 8.370 nan 0.000 0.456 250 F N -0.162 119.789 119.950 0.002 0.000 2.494 250 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 250 F C 1.670 177.481 175.800 0.019 0.000 1.106 250 F CA 0.471 58.480 58.000 0.014 0.000 1.452 250 F CB -0.649 38.368 39.000 0.030 0.000 1.085 250 F HN -0.108 nan 8.300 nan 0.000 0.569 251 L N 0.419 121.299 121.223 -0.571 0.000 2.592 251 L HA 0.114 4.454 4.340 -0.000 0.000 0.227 251 L C 1.089 177.846 176.870 -0.188 0.000 1.127 251 L CA -0.038 54.543 54.840 -0.432 0.000 0.884 251 L CB -0.505 41.214 42.059 -0.567 0.000 1.065 251 L HN 0.180 nan 8.230 nan 0.000 0.457 252 E N 0.834 120.954 120.200 -0.132 0.000 2.529 252 E HA 0.095 4.445 4.350 -0.000 0.000 0.259 252 E C 1.097 177.671 176.600 -0.044 0.000 0.966 252 E CA 0.960 57.315 56.400 -0.075 0.000 0.937 252 E CB 0.371 30.040 29.700 -0.052 0.000 0.923 252 E HN 0.323 nan 8.360 nan 0.000 0.468 253 G N 3.164 111.942 108.800 -0.037 0.000 2.284 253 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 253 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 253 G C 0.432 175.325 174.900 -0.012 0.000 1.009 253 G CA 0.197 45.285 45.100 -0.019 0.000 0.625 253 G HN 0.834 nan 8.290 nan 0.000 0.501 254 T N -0.784 113.758 114.554 -0.020 0.000 2.816 254 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 254 T C 0.941 175.626 174.700 -0.023 0.000 0.993 254 T CA 0.343 62.437 62.100 -0.010 0.000 0.994 254 T CB 1.073 69.932 68.868 -0.015 0.000 1.025 254 T HN 0.055 nan 8.240 nan 0.000 0.529 255 N N 0.214 118.905 118.700 -0.014 0.000 2.314 255 N HA 0.175 4.915 4.740 -0.000 0.000 0.200 255 N C 0.027 175.516 175.510 -0.035 0.000 1.135 255 N CA -0.058 52.979 53.050 -0.022 0.000 0.835 255 N CB -0.257 38.224 38.487 -0.011 0.000 0.989 255 N HN 0.631 nan 8.380 nan 0.000 0.478 256 I N 2.016 122.558 120.570 -0.047 0.000 2.664 256 I HA -0.061 4.109 4.170 -0.000 0.000 0.284 256 I C 0.889 176.962 176.117 -0.074 0.000 1.154 256 I CA 0.205 61.468 61.300 -0.063 0.000 1.402 256 I CB 0.294 38.246 38.000 -0.080 0.000 1.395 256 I HN -0.209 nan 8.210 nan 0.000 0.545 257 R N 4.205 124.664 120.500 -0.069 0.000 2.543 257 R HA 0.382 4.722 4.340 -0.000 0.000 0.277 257 R C -0.258 175.993 176.300 -0.081 0.000 1.074 257 R CA 0.138 56.196 56.100 -0.069 0.000 1.076 257 R CB 0.885 31.147 30.300 -0.064 0.000 0.993 257 R HN 0.531 nan 8.270 nan 0.000 0.459 258 T N 2.243 116.750 114.554 -0.078 0.000 2.933 258 T HA 0.177 4.527 4.350 -0.000 0.000 0.305 258 T C -0.648 174.011 174.700 -0.069 0.000 1.092 258 T CA -0.969 61.078 62.100 -0.090 0.000 1.008 258 T CB 1.221 70.025 68.868 -0.107 0.000 1.102 258 T HN 0.705 nan 8.240 nan 0.000 0.469 259 N N 1.169 119.826 118.700 -0.071 0.000 2.322 259 N HA 0.085 4.825 4.740 -0.000 0.000 0.270 259 N C 1.031 176.534 175.510 -0.012 0.000 1.286 259 N CA 0.050 53.084 53.050 -0.027 0.000 0.948 259 N CB -0.035 38.441 38.487 -0.018 0.000 1.164 259 N HN 0.741 nan 8.380 nan 0.000 0.551 260 H N -0.777 118.262 119.070 -0.051 0.000 2.387 260 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 260 H C 1.288 176.582 175.328 -0.056 0.000 1.099 260 H CA 2.504 58.526 56.048 -0.044 0.000 1.315 260 H CB 0.166 29.913 29.762 -0.026 0.000 1.380 260 H HN 0.734 nan 8.280 nan 0.000 0.513 261 K N -1.048 119.312 120.400 -0.067 0.000 2.487 261 K HA 0.151 4.471 4.320 -0.000 0.000 0.192 261 K C 1.031 177.526 176.600 -0.174 0.000 1.027 261 K CA 0.643 56.853 56.287 -0.129 0.000 1.054 261 K CB 0.405 32.863 32.500 -0.070 0.000 0.824 261 K HN 0.401 nan 8.250 nan 0.000 0.510 262 G N 0.622 109.316 108.800 -0.176 0.000 2.141 262 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.231 262 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.231 262 G C 0.179 174.970 174.900 -0.182 0.000 0.984 262 G CA -0.100 44.901 45.100 -0.164 0.000 0.660 262 G HN 0.659 nan 8.290 nan 0.000 0.525 263 A N 0.232 122.903 122.820 -0.249 0.000 2.409 263 A HA 0.693 5.013 4.320 -0.000 0.000 0.262 263 A C 0.671 178.160 177.584 -0.159 0.000 1.113 263 A CA -0.247 51.629 52.037 -0.268 0.000 0.790 263 A CB 0.240 18.939 19.000 -0.501 0.000 1.046 263 A HN 0.781 nan 8.150 nan 0.000 0.496 264 I N 2.893 123.392 120.570 -0.118 0.000 2.517 264 I HA 0.027 4.197 4.170 -0.000 0.000 0.285 264 I C 0.354 176.423 176.117 -0.081 0.000 1.106 264 I CA -0.028 61.215 61.300 -0.095 0.000 1.402 264 I CB 0.423 38.377 38.000 -0.077 0.000 1.399 264 I HN 0.579 nan 8.210 nan 0.000 0.535 265 E N 6.469 126.616 120.200 -0.088 0.000 2.376 265 E HA 0.183 4.533 4.350 -0.000 0.000 0.266 265 E C -0.417 176.122 176.600 -0.101 0.000 1.009 265 E CA -0.033 56.303 56.400 -0.106 0.000 0.902 265 E CB 1.323 30.942 29.700 -0.134 0.000 0.972 265 E HN 0.431 nan 8.360 nan 0.000 0.439 266 V N 0.571 120.435 119.914 -0.084 0.000 2.823 266 V HA 0.464 4.584 4.120 -0.000 0.000 0.312 266 V C 0.079 176.147 176.094 -0.044 0.000 1.072 266 V CA -1.304 60.970 62.300 -0.043 0.000 0.937 266 V CB 1.872 33.707 31.823 0.019 0.000 1.013 266 V HN 0.620 nan 8.190 nan 0.000 0.430 267 N N 3.524 122.199 118.700 -0.042 0.000 2.374 267 N HA 0.423 5.163 4.740 -0.000 0.000 0.284 267 N C 1.261 176.760 175.510 -0.018 0.000 1.280 267 N CA 0.139 53.166 53.050 -0.038 0.000 0.963 267 N CB 0.351 38.806 38.487 -0.053 0.000 1.141 267 N HN 0.985 nan 8.380 nan 0.000 0.565 268 A N -1.345 121.341 122.820 -0.223 0.000 2.076 268 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 268 A C 1.020 178.396 177.584 -0.346 0.000 1.160 268 A CA 1.132 52.929 52.037 -0.400 0.000 0.653 268 A CB -1.117 17.401 19.000 -0.804 0.000 0.801 268 A HN 0.688 nan 8.150 nan 0.000 0.455 269 Y N -2.189 118.177 120.300 0.110 0.000 2.607 269 Y HA 0.262 4.812 4.550 -0.000 0.000 0.266 269 Y C 0.769 176.765 175.900 0.159 0.000 1.178 269 Y CA -0.239 57.939 58.100 0.130 0.000 1.226 269 Y CB 0.455 38.981 38.460 0.110 0.000 1.144 269 Y HN 0.120 nan 8.280 nan 0.000 0.528 270 M N -0.773 118.942 119.600 0.191 0.000 2.943 270 M HA -0.287 4.193 4.480 -0.000 0.000 0.198 270 M C -0.749 175.602 176.300 0.085 0.000 0.606 270 M CA 0.877 56.273 55.300 0.160 0.000 0.744 270 M CB -2.436 30.294 32.600 0.216 0.000 2.671 270 M HN 0.412 nan 8.290 nan 0.000 0.342 271 Q N 1.036 120.791 119.800 -0.075 0.000 2.256 271 Q HA 0.515 4.855 4.340 -0.000 0.000 0.254 271 Q C 1.120 177.005 176.000 -0.191 0.000 0.916 271 Q CA 0.093 55.678 55.803 -0.364 0.000 0.932 271 Q CB 1.336 29.847 28.738 -0.379 0.000 1.207 271 Q HN 0.452 nan 8.270 nan 0.000 0.426 272 T N -1.385 113.051 114.554 -0.197 0.000 2.729 272 T HA 0.015 4.365 4.350 -0.000 0.000 0.298 272 T C 1.165 175.797 174.700 -0.113 0.000 1.013 272 T CA -0.305 61.722 62.100 -0.122 0.000 0.957 272 T CB 0.368 69.181 68.868 -0.092 0.000 1.130 272 T HN 0.770 nan 8.240 nan 0.000 0.526 273 N N -0.470 118.181 118.700 -0.082 0.000 2.515 273 N HA -0.024 4.716 4.740 -0.000 0.000 0.185 273 N C 0.062 175.544 175.510 -0.047 0.000 1.109 273 N CA 0.060 53.072 53.050 -0.062 0.000 0.903 273 N CB -0.386 38.071 38.487 -0.051 0.000 0.969 273 N HN 0.383 nan 8.380 nan 0.000 0.450 274 V N 1.815 121.702 119.914 -0.046 0.000 2.407 274 V HA 0.078 4.198 4.120 -0.000 0.000 0.278 274 V C 0.381 176.467 176.094 -0.012 0.000 1.037 274 V CA -0.818 61.474 62.300 -0.013 0.000 0.900 274 V CB 1.229 33.059 31.823 0.012 0.000 0.983 274 V HN 0.191 nan 8.190 nan 0.000 0.459 275 Q N 4.229 124.036 119.800 0.012 0.000 2.308 275 Q HA -0.077 4.263 4.340 -0.000 0.000 0.313 275 Q C 0.482 176.537 176.000 0.091 0.000 1.075 275 Q CA 1.176 56.997 55.803 0.030 0.000 0.995 275 Q CB -0.181 28.582 28.738 0.041 0.000 1.107 275 Q HN 0.760 nan 8.270 nan 0.000 0.380 276 D N 1.298 121.759 120.400 0.101 0.000 3.046 276 D HA -0.155 4.485 4.640 -0.000 0.000 0.210 276 D C -1.081 175.411 176.300 0.319 0.000 1.124 276 D CA 1.039 55.205 54.000 0.277 0.000 0.986 276 D CB -1.431 39.549 40.800 0.300 0.000 1.118 276 D HN 0.314 nan 8.370 nan 0.000 0.416 277 V N 1.233 121.217 119.914 0.116 0.000 2.370 277 V HA 0.446 4.566 4.120 -0.000 0.000 0.283 277 V C 0.009 176.085 176.094 -0.031 0.000 1.023 277 V CA -0.594 61.761 62.300 0.092 0.000 0.857 277 V CB 1.201 33.045 31.823 0.036 0.000 0.985 277 V HN -0.047 nan 8.190 nan 0.000 0.443 278 Y N 2.282 122.579 120.300 -0.005 0.000 2.587 278 Y HA 0.873 5.423 4.550 -0.000 0.000 0.337 278 Y C 0.378 176.270 175.900 -0.014 0.000 1.065 278 Y CA -0.809 57.294 58.100 0.005 0.000 1.126 278 Y CB 2.095 40.566 38.460 0.020 0.000 1.279 278 Y HN 0.726 nan 8.280 nan 0.000 0.489 279 A N 0.572 123.473 122.820 0.135 0.000 2.587 279 A HA 0.988 5.308 4.320 -0.000 0.000 0.293 279 A C -1.650 175.964 177.584 0.051 0.000 1.087 279 A CA -0.267 51.810 52.037 0.067 0.000 0.692 279 A CB 1.484 20.496 19.000 0.019 0.000 1.291 279 A HN 1.227 nan 8.150 nan 0.000 0.407 280 A N -0.175 122.663 122.820 0.029 0.000 2.594 280 A HA 0.953 5.273 4.320 -0.000 0.000 0.296 280 A C 0.366 177.964 177.584 0.024 0.000 1.061 280 A CA 0.468 52.507 52.037 0.004 0.000 0.689 280 A CB 0.503 19.493 19.000 -0.017 0.000 1.280 280 A HN 2.953 nan 8.150 nan 0.000 0.406 281 G N 1.161 109.989 108.800 0.046 0.000 2.527 281 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.227 281 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.227 281 G C 0.199 175.240 174.900 0.235 0.000 1.291 281 G CA 0.707 45.856 45.100 0.082 0.000 0.904 281 G HN 0.892 nan 8.290 nan 0.000 0.577 282 D N 0.003 120.497 120.400 0.155 0.000 2.218 282 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 282 D C 2.537 179.017 176.300 0.300 0.000 0.976 282 D CA 2.056 56.184 54.000 0.214 0.000 0.853 282 D CB -0.583 40.284 40.800 0.110 0.000 0.939 282 D HN 0.953 nan 8.370 nan 0.000 0.481 283 C N -0.393 119.010 119.300 0.171 0.000 2.522 283 C HA 0.625 5.085 4.460 -0.000 0.000 0.271 283 C C 1.183 176.199 174.990 0.043 0.000 1.425 283 C CA -0.507 58.575 59.018 0.106 0.000 1.751 283 C CB -1.074 26.711 27.740 0.075 0.000 1.775 283 C HN 0.122 nan 8.230 nan 0.000 0.557 284 A N 1.199 124.048 122.820 0.050 0.000 2.313 284 A HA 0.723 5.043 4.320 -0.000 0.000 0.323 284 A C 0.344 177.785 177.584 -0.237 0.000 1.133 284 A CA 0.374 52.377 52.037 -0.056 0.000 0.847 284 A CB 0.437 19.423 19.000 -0.022 0.000 1.308 284 A HN 0.668 nan 8.150 nan 0.000 0.475 285 T N -1.423 113.024 114.554 -0.179 0.000 2.882 285 T HA 0.556 4.905 4.350 -0.000 0.000 0.287 285 T C -0.492 174.095 174.700 -0.188 0.000 1.014 285 T CA -0.068 61.926 62.100 -0.177 0.000 1.049 285 T CB 0.260 69.178 68.868 0.083 0.000 1.001 285 T HN 0.600 nan 8.240 nan 0.000 0.525 286 H N -0.059 119.173 119.070 0.271 0.000 2.860 286 H HA 0.302 4.858 4.556 -0.000 0.000 0.312 286 H C -1.141 174.297 175.328 0.184 0.000 0.995 286 H CA -0.874 55.327 56.048 0.255 0.000 1.311 286 H CB 0.484 30.347 29.762 0.168 0.000 1.478 286 H HN 0.709 nan 8.280 nan 0.000 0.508 287 Y N 3.865 124.225 120.300 0.099 0.000 2.805 287 Y HA -0.077 4.473 4.550 -0.000 0.000 0.331 287 Y C -0.077 175.787 175.900 -0.060 0.000 1.241 287 Y CA 0.426 58.343 58.100 -0.305 0.000 1.546 287 Y CB 0.124 38.357 38.460 -0.379 0.000 1.248 287 Y HN 0.631 nan 8.280 nan 0.000 0.559 288 H N 6.564 125.118 119.070 -0.861 0.000 2.519 288 H HA 0.207 4.763 4.556 -0.000 0.000 0.316 288 H C 0.742 175.589 175.328 -0.803 0.000 1.065 288 H CA -0.201 55.495 56.048 -0.586 0.000 1.264 288 H CB 1.543 31.105 29.762 -0.334 0.000 1.413 288 H HN 0.765 nan 8.280 nan 0.000 0.465 289 V N 5.794 125.498 119.914 -0.349 0.000 2.332 289 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 289 V C 2.130 178.196 176.094 -0.047 0.000 1.055 289 V CA 1.517 63.715 62.300 -0.171 0.000 1.038 289 V CB -0.316 31.427 31.823 -0.133 0.000 0.651 289 V HN 0.690 nan 8.190 nan 0.000 0.450 290 I N -0.638 120.025 120.570 0.155 0.000 2.628 290 I HA -0.023 4.147 4.170 -0.000 0.000 0.255 290 I C 2.282 178.341 176.117 -0.097 0.000 1.119 290 I CA 1.116 62.438 61.300 0.038 0.000 1.448 290 I CB -1.139 36.897 38.000 0.060 0.000 1.133 290 I HN 0.296 nan 8.210 nan 0.000 0.438 291 K N 1.137 121.386 120.400 -0.252 0.000 2.148 291 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 291 K C 0.140 176.628 176.600 -0.186 0.000 1.050 291 K CA 0.581 56.678 56.287 -0.315 0.000 0.942 291 K CB 0.020 32.221 32.500 -0.499 0.000 0.724 291 K HN 0.291 nan 8.250 nan 0.000 0.446 292 E N -0.361 119.691 120.200 -0.247 0.000 2.637 292 E HA -0.234 4.116 4.350 -0.000 0.000 0.265 292 E C -0.650 175.925 176.600 -0.041 0.000 1.073 292 E CA 0.415 56.717 56.400 -0.162 0.000 0.778 292 E CB -1.527 28.187 29.700 0.022 0.000 1.362 292 E HN 0.222 nan 8.360 nan 0.000 0.413 293 I N -0.574 119.891 120.570 -0.176 0.000 2.994 293 I HA 0.238 4.408 4.170 -0.000 0.000 0.306 293 I C -0.383 175.727 176.117 -0.011 0.000 1.195 293 I CA -0.844 60.470 61.300 0.023 0.000 1.001 293 I CB 1.539 39.545 38.000 0.010 0.000 1.244 293 I HN -0.013 nan 8.210 nan 0.000 0.437 294 H N 3.338 122.482 119.070 0.123 0.000 2.934 294 H HA 0.306 4.862 4.556 -0.000 0.000 0.273 294 H C -0.605 174.788 175.328 0.108 0.000 1.121 294 H CA 0.153 56.291 56.048 0.150 0.000 1.451 294 H CB 0.217 30.068 29.762 0.148 0.000 1.469 294 H HN 0.344 nan 8.280 nan 0.000 0.476 295 D N 0.516 121.022 120.400 0.176 0.000 2.564 295 D HA 0.125 4.765 4.640 -0.000 0.000 0.273 295 D C -0.586 175.862 176.300 0.247 0.000 1.192 295 D CA -0.449 53.663 54.000 0.186 0.000 1.080 295 D CB 1.034 41.954 40.800 0.200 0.000 1.160 295 D HN 0.622 nan 8.370 nan 0.000 0.607 296 H N 0.640 119.796 119.070 0.143 0.000 3.177 296 H HA 0.344 4.900 4.556 -0.000 0.000 0.314 296 H C -1.059 174.422 175.328 0.255 0.000 1.059 296 H CA -0.325 55.823 56.048 0.166 0.000 1.515 296 H CB 0.099 29.893 29.762 0.054 0.000 1.672 296 H HN 0.219 nan 8.280 nan 0.000 0.514 297 I N 7.595 128.263 120.570 0.164 0.000 2.668 297 I HA 0.194 4.364 4.170 -0.000 0.000 0.276 297 I C -2.443 173.536 176.117 -0.229 0.000 1.139 297 I CA -1.758 59.508 61.300 -0.057 0.000 1.133 297 I CB 1.568 39.557 38.000 -0.019 0.000 1.327 297 I HN 0.320 nan 8.210 nan 0.000 0.520 298 P HA 0.269 nan 4.420 nan 0.000 0.274 298 P C -0.517 176.684 177.300 -0.164 0.000 1.291 298 P CA 0.379 63.351 63.100 -0.212 0.000 0.815 298 P CB 1.484 33.078 31.700 -0.176 0.000 0.897 299 I N 1.664 122.115 120.570 -0.199 0.000 3.006 299 I HA 0.397 4.567 4.170 -0.000 0.000 0.306 299 I C 1.250 177.289 176.117 -0.130 0.000 1.250 299 I CA -0.881 60.334 61.300 -0.142 0.000 0.996 299 I CB 2.514 40.431 38.000 -0.138 0.000 1.261 299 I HN 0.310 nan 8.210 nan 0.000 0.442 300 G N 1.475 110.218 108.800 -0.094 0.000 2.448 300 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 300 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 300 G C 1.262 176.115 174.900 -0.078 0.000 1.135 300 G CA 1.338 46.387 45.100 -0.085 0.000 0.784 300 G HN 0.736 nan 8.290 nan 0.000 0.543 301 T N -0.862 113.648 114.554 -0.073 0.000 2.674 301 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 301 T C 2.331 177.000 174.700 -0.052 0.000 1.039 301 T CA 2.000 64.065 62.100 -0.058 0.000 1.150 301 T CB -0.974 67.861 68.868 -0.055 0.000 0.864 301 T HN 0.121 nan 8.240 nan 0.000 0.427 302 T N 2.226 116.730 114.554 -0.084 0.000 2.759 302 T HA 0.045 4.395 4.350 -0.000 0.000 0.269 302 T C 2.460 177.088 174.700 -0.120 0.000 1.042 302 T CA 1.309 63.354 62.100 -0.092 0.000 1.140 302 T CB -0.829 67.888 68.868 -0.251 0.000 0.864 302 T HN 0.597 nan 8.240 nan 0.000 0.455 303 A N 2.241 124.989 122.820 -0.121 0.000 1.902 303 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 303 A C 2.321 179.863 177.584 -0.070 0.000 1.181 303 A CA 1.411 53.395 52.037 -0.088 0.000 0.623 303 A CB -0.566 18.389 19.000 -0.075 0.000 0.818 303 A HN 0.405 nan 8.150 nan 0.000 0.443 304 N N -0.087 118.578 118.700 -0.059 0.000 2.106 304 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 304 N C 1.709 177.202 175.510 -0.027 0.000 1.029 304 N CA 1.462 54.486 53.050 -0.042 0.000 0.848 304 N CB -0.285 38.180 38.487 -0.036 0.000 1.007 304 N HN 0.538 nan 8.380 nan 0.000 0.423 305 K N 1.159 121.555 120.400 -0.007 0.000 2.009 305 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 305 K C 2.135 178.738 176.600 0.004 0.000 1.049 305 K CA 1.174 57.488 56.287 0.046 0.000 0.929 305 K CB -0.152 32.438 32.500 0.149 0.000 0.714 305 K HN 0.280 nan 8.250 nan 0.000 0.440 306 Q N -0.309 119.422 119.800 -0.116 0.000 2.124 306 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 306 Q C 2.289 178.232 176.000 -0.095 0.000 0.977 306 Q CA 1.454 57.122 55.803 -0.225 0.000 0.850 306 Q CB -0.192 28.353 28.738 -0.321 0.000 0.901 306 Q HN 0.488 nan 8.270 nan 0.000 0.429 307 G N 1.112 109.871 108.800 -0.068 0.000 2.421 307 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 307 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 307 G C 1.385 176.256 174.900 -0.048 0.000 1.171 307 G CA 0.834 45.901 45.100 -0.054 0.000 0.775 307 G HN 0.244 nan 8.290 nan 0.000 0.543 308 R N -0.590 119.889 120.500 -0.035 0.000 2.091 308 R HA -0.038 4.301 4.340 -0.000 0.000 0.238 308 R C 2.330 178.624 176.300 -0.010 0.000 1.136 308 R CA 1.135 57.219 56.100 -0.026 0.000 0.959 308 R CB -0.328 29.966 30.300 -0.010 0.000 0.856 308 R HN 0.280 nan 8.270 nan 0.000 0.437 309 L N 0.547 121.782 121.223 0.020 0.000 2.093 309 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 309 L C 2.461 179.366 176.870 0.058 0.000 1.085 309 L CA 1.885 56.764 54.840 0.065 0.000 0.755 309 L CB -1.222 40.907 42.059 0.118 0.000 0.904 309 L HN 0.336 nan 8.230 nan 0.000 0.435 310 A N -0.464 122.371 122.820 0.024 0.000 1.877 310 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 310 A C 2.430 179.946 177.584 -0.113 0.000 1.186 310 A CA 1.723 53.770 52.037 0.018 0.000 0.620 310 A CB -1.296 17.712 19.000 0.014 0.000 0.822 310 A HN 0.420 nan 8.150 nan 0.000 0.443 311 G N -0.153 108.573 108.800 -0.124 0.000 2.459 311 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 311 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 311 G C 1.590 176.390 174.900 -0.166 0.000 1.183 311 G CA 1.123 46.110 45.100 -0.188 0.000 0.776 311 G HN 0.422 nan 8.290 nan 0.000 0.552 312 L N 0.469 121.641 121.223 -0.085 0.000 2.013 312 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 312 L C 2.786 179.639 176.870 -0.028 0.000 1.073 312 L CA 1.267 56.080 54.840 -0.045 0.000 0.753 312 L CB -0.398 41.663 42.059 0.002 0.000 0.890 312 L HN 0.200 nan 8.230 nan 0.000 0.432 313 N N -0.398 118.309 118.700 0.011 0.000 2.244 313 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 313 N C 1.868 177.373 175.510 -0.009 0.000 1.016 313 N CA 1.288 54.383 53.050 0.074 0.000 0.866 313 N CB -0.116 38.527 38.487 0.260 0.000 0.980 313 N HN 0.384 nan 8.380 nan 0.000 0.430 314 M N 0.328 119.768 119.600 -0.268 0.000 2.358 314 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 314 M C 1.374 177.656 176.300 -0.029 0.000 1.064 314 M CA 1.028 56.103 55.300 -0.375 0.000 1.093 314 M CB -0.017 32.287 32.600 -0.493 0.000 1.401 314 M HN 0.024 nan 8.290 nan 0.000 0.440 315 L N -0.463 120.731 121.223 -0.049 0.000 2.612 315 L HA 0.014 4.354 4.340 -0.000 0.000 0.230 315 L C -0.045 176.845 176.870 0.032 0.000 1.140 315 L CA -0.187 54.662 54.840 0.014 0.000 0.896 315 L CB -0.213 41.816 42.059 -0.049 0.000 1.065 315 L HN 0.238 nan 8.230 nan 0.000 0.447 316 D N 0.323 120.742 120.400 0.032 0.000 2.911 316 D HA -0.201 4.439 4.640 -0.000 0.000 0.227 316 D C 0.227 176.525 176.300 -0.004 0.000 1.164 316 D CA 1.012 55.024 54.000 0.019 0.000 0.782 316 D CB -0.901 39.916 40.800 0.028 0.000 1.094 316 D HN 0.364 nan 8.370 nan 0.000 0.425 317 K N 0.820 121.218 120.400 -0.003 0.000 2.180 317 K HA 0.211 4.531 4.320 -0.000 0.000 0.250 317 K C 0.432 177.033 176.600 0.001 0.000 1.135 317 K CA -0.721 55.564 56.287 -0.003 0.000 1.037 317 K CB 0.634 33.134 32.500 -0.001 0.000 1.624 317 K HN -0.074 nan 8.250 nan 0.000 0.382 318 R N 2.863 123.342 120.500 -0.034 0.000 2.458 318 R HA 0.037 4.377 4.340 -0.000 0.000 0.303 318 R C -0.596 175.727 176.300 0.037 0.000 1.013 318 R CA 0.673 56.721 56.100 -0.086 0.000 1.026 318 R CB 0.119 30.290 30.300 -0.215 0.000 0.948 318 R HN 0.434 nan 8.270 nan 0.000 0.417 319 R N 2.858 123.458 120.500 0.166 0.000 2.515 319 R HA 0.491 4.830 4.340 -0.000 0.000 0.278 319 R C -1.478 175.055 176.300 0.387 0.000 1.107 319 R CA -0.514 55.731 56.100 0.242 0.000 0.945 319 R CB 1.444 31.835 30.300 0.153 0.000 1.219 319 R HN 0.730 nan 8.270 nan 0.000 0.434 320 A N 3.852 126.872 122.820 0.333 0.000 2.354 320 A HA 0.338 4.658 4.320 -0.000 0.000 0.269 320 A C -0.741 176.946 177.584 0.172 0.000 1.109 320 A CA -0.337 51.792 52.037 0.154 0.000 0.800 320 A CB 0.241 19.235 19.000 -0.010 0.000 1.045 320 A HN 0.603 nan 8.150 nan 0.000 0.489 321 F N 2.571 122.519 119.950 -0.002 0.000 2.472 321 F HA 0.308 4.834 4.527 -0.000 0.000 0.364 321 F C 1.057 176.874 175.800 0.029 0.000 1.090 321 F CA -0.612 57.411 58.000 0.038 0.000 1.188 321 F CB 0.856 39.890 39.000 0.058 0.000 1.105 321 F HN 0.570 nan 8.300 nan 0.000 0.536 322 K N 4.198 124.370 120.400 -0.380 0.000 2.296 322 K HA 0.273 4.593 4.320 -0.000 0.000 0.200 322 K C 0.881 177.211 176.600 -0.450 0.000 1.048 322 K CA 0.809 56.916 56.287 -0.299 0.000 0.966 322 K CB -0.733 31.777 32.500 0.017 0.000 0.754 322 K HN 0.925 nan 8.250 nan 0.000 0.466 323 G N -0.033 108.049 108.800 -1.196 0.000 2.381 323 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.672 323 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.672 323 G C -0.884 173.732 174.900 -0.473 0.000 1.324 323 G CA -0.392 44.222 45.100 -0.811 0.000 0.975 323 G HN 0.030 nan 8.290 nan 0.000 0.593 324 T N -0.864 113.562 114.554 -0.213 0.000 2.918 324 T HA 0.644 4.994 4.350 -0.000 0.000 0.283 324 T C 1.399 175.817 174.700 -0.471 0.000 1.001 324 T CA -0.294 61.681 62.100 -0.209 0.000 1.041 324 T CB 0.864 69.652 68.868 -0.133 0.000 1.028 324 T HN 0.725 nan 8.240 nan 0.000 0.511 325 L N 2.385 123.397 121.223 -0.352 0.000 2.766 325 L HA 0.353 4.693 4.340 -0.000 0.000 0.242 325 L C 1.816 178.525 176.870 -0.269 0.000 1.136 325 L CA 0.051 54.681 54.840 -0.349 0.000 0.933 325 L CB 0.125 42.119 42.059 -0.108 0.000 1.241 325 L HN 1.016 nan 8.230 nan 0.000 0.522 326 G N 0.780 109.432 108.800 -0.248 0.000 2.160 326 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 326 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 326 G C 0.321 175.179 174.900 -0.070 0.000 1.008 326 G CA 0.424 45.480 45.100 -0.073 0.000 0.724 326 G HN 0.270 nan 8.290 nan 0.000 0.514 327 T N 0.374 114.878 114.554 -0.083 0.000 2.928 327 T HA 0.509 4.859 4.350 -0.000 0.000 0.305 327 T C 0.747 175.409 174.700 -0.062 0.000 1.035 327 T CA 0.840 62.902 62.100 -0.063 0.000 1.145 327 T CB 1.647 70.481 68.868 -0.055 0.000 0.963 327 T HN 1.497 nan 8.240 nan 0.000 0.545 328 G N 1.533 110.304 108.800 -0.049 0.000 2.759 328 G HA2 0.626 4.585 3.960 -0.000 0.000 0.297 328 G HA3 0.626 4.585 3.960 -0.000 0.000 0.297 328 G C -1.750 173.157 174.900 0.012 0.000 1.434 328 G CA -0.601 44.480 45.100 -0.032 0.000 0.980 328 G HN 0.813 nan 8.290 nan 0.000 0.531 329 I N 1.242 121.830 120.570 0.031 0.000 2.619 329 I HA 0.699 4.869 4.170 -0.000 0.000 0.292 329 I C -1.341 174.821 176.117 0.076 0.000 1.100 329 I CA -1.337 60.001 61.300 0.064 0.000 1.043 329 I CB 2.022 40.048 38.000 0.043 0.000 1.239 329 I HN 0.398 nan 8.210 nan 0.000 0.420 330 I N 6.780 127.411 120.570 0.102 0.000 2.533 330 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 330 I C -0.630 175.561 176.117 0.122 0.000 1.056 330 I CA -0.744 60.620 61.300 0.107 0.000 1.057 330 I CB 2.003 40.059 38.000 0.094 0.000 1.240 330 I HN 0.429 nan 8.210 nan 0.000 0.423 331 K N 5.823 126.310 120.400 0.145 0.000 2.276 331 K HA 0.366 4.686 4.320 -0.000 0.000 0.285 331 K C -1.677 175.056 176.600 0.222 0.000 1.062 331 K CA -0.228 56.148 56.287 0.148 0.000 0.918 331 K CB 0.766 33.347 32.500 0.136 0.000 1.055 331 K HN 0.484 nan 8.250 nan 0.000 0.477 332 F N 7.929 127.875 119.950 -0.007 0.000 2.577 332 F HA 0.219 4.746 4.527 -0.000 0.000 0.344 332 F C 0.008 175.759 175.800 -0.081 0.000 1.145 332 F CA -0.607 57.368 58.000 -0.041 0.000 0.996 332 F CB 0.450 39.420 39.000 -0.050 0.000 1.248 332 F HN 0.725 nan 8.300 nan 0.000 0.447 333 M N 2.666 121.927 119.600 -0.565 0.000 7.319 333 M HA -0.429 4.050 4.480 -0.000 0.000 0.304 333 M C 0.870 176.983 176.300 -0.311 0.000 0.480 333 M CA 2.299 57.211 55.300 -0.647 0.000 1.311 333 M CB -1.743 30.137 32.600 -1.200 0.000 0.421 333 M HN 0.658 nan 8.290 nan 0.000 0.665 334 N N 0.330 118.892 118.700 -0.231 0.000 2.412 334 N HA 0.358 5.098 4.740 -0.000 0.000 0.184 334 N C 0.097 175.595 175.510 -0.020 0.000 1.101 334 N CA -0.102 52.914 53.050 -0.057 0.000 0.881 334 N CB 0.199 38.709 38.487 0.039 0.000 0.969 334 N HN 0.253 nan 8.380 nan 0.000 0.459 335 L N 0.430 121.640 121.223 -0.022 0.000 2.360 335 L HA 0.356 4.695 4.340 -0.000 0.000 0.271 335 L C 0.012 176.914 176.870 0.053 0.000 1.057 335 L CA -0.426 54.437 54.840 0.037 0.000 0.803 335 L CB 1.641 43.750 42.059 0.083 0.000 1.207 335 L HN -0.046 nan 8.230 nan 0.000 0.445 336 T N 3.307 117.891 114.554 0.049 0.000 2.797 336 T HA 0.593 4.943 4.350 -0.000 0.000 0.279 336 T C -0.375 174.359 174.700 0.057 0.000 0.991 336 T CA -0.425 61.709 62.100 0.056 0.000 0.979 336 T CB 1.032 69.922 68.868 0.038 0.000 0.943 336 T HN 0.261 nan 8.240 nan 0.000 0.444 337 L N 2.748 124.016 121.223 0.075 0.000 2.319 337 L HA 0.826 5.165 4.340 -0.000 0.000 0.281 337 L C -0.082 176.916 176.870 0.215 0.000 1.005 337 L CA -0.970 53.914 54.840 0.073 0.000 0.828 337 L CB 1.322 43.357 42.059 -0.040 0.000 1.227 337 L HN 0.685 nan 8.230 nan 0.000 0.415 338 A N 3.710 126.688 122.820 0.263 0.000 2.414 338 A HA 0.995 5.315 4.320 -0.000 0.000 0.306 338 A C -0.868 176.847 177.584 0.218 0.000 1.054 338 A CA -0.721 51.443 52.037 0.212 0.000 0.724 338 A CB 1.963 21.027 19.000 0.107 0.000 1.267 338 A HN 0.828 nan 8.150 nan 0.000 0.418 339 R N -0.276 120.252 120.500 0.047 0.000 2.707 339 R HA 0.897 5.237 4.340 -0.000 0.000 0.272 339 R C -0.813 175.445 176.300 -0.069 0.000 1.011 339 R CA -0.197 55.854 56.100 -0.081 0.000 0.893 339 R CB 1.457 31.509 30.300 -0.414 0.000 1.233 339 R HN 0.756 nan 8.270 nan 0.000 0.464 340 T N -0.009 114.513 114.554 -0.054 0.000 2.840 340 T HA 0.631 4.981 4.350 -0.000 0.000 0.317 340 T C 0.062 174.754 174.700 -0.014 0.000 1.401 340 T CA 0.466 62.545 62.100 -0.034 0.000 1.028 340 T CB 1.010 69.868 68.868 -0.017 0.000 1.317 340 T HN 1.540 nan 8.240 nan 0.000 0.495 341 G N 1.773 110.586 108.800 0.021 0.000 2.552 341 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.265 341 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.265 341 G C -0.724 174.189 174.900 0.022 0.000 1.234 341 G CA 0.066 45.207 45.100 0.069 0.000 0.944 341 G HN 0.986 nan 8.290 nan 0.000 0.568 342 L N 1.917 123.113 121.223 -0.046 0.000 2.312 342 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 342 L C 0.760 177.542 176.870 -0.146 0.000 1.070 342 L CA -0.757 54.005 54.840 -0.130 0.000 0.805 342 L CB 1.238 43.183 42.059 -0.190 0.000 1.174 342 L HN 0.892 nan 8.230 nan 0.000 0.434 343 N N 1.115 119.718 118.700 -0.162 0.000 2.476 343 N HA 0.134 4.874 4.740 -0.000 0.000 0.287 343 N C 0.424 175.784 175.510 -0.251 0.000 1.262 343 N CA -0.625 52.328 53.050 -0.162 0.000 0.980 343 N CB 0.479 38.892 38.487 -0.123 0.000 1.163 343 N HN 0.502 nan 8.380 nan 0.000 0.592 344 E N -0.440 119.631 120.200 -0.215 0.000 2.072 344 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 344 E C 1.336 177.805 176.600 -0.218 0.000 0.985 344 E CA 0.952 57.173 56.400 -0.298 0.000 0.801 344 E CB -0.092 29.581 29.700 -0.044 0.000 0.750 344 E HN 0.641 nan 8.360 nan 0.000 0.452 345 K N 1.229 121.558 120.400 -0.120 0.000 2.063 345 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 345 K C 1.884 178.409 176.600 -0.125 0.000 1.048 345 K CA 1.554 57.788 56.287 -0.088 0.000 0.928 345 K CB 0.094 32.567 32.500 -0.045 0.000 0.713 345 K HN 0.092 nan 8.250 nan 0.000 0.442 346 E N -0.157 119.948 120.200 -0.159 0.000 2.047 346 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 346 E C 2.026 178.499 176.600 -0.212 0.000 0.987 346 E CA 0.928 57.225 56.400 -0.172 0.000 0.799 346 E CB -0.128 29.463 29.700 -0.181 0.000 0.752 346 E HN 0.402 nan 8.360 nan 0.000 0.449 347 A N 1.953 124.588 122.820 -0.310 0.000 1.865 347 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 347 A C 1.999 179.458 177.584 -0.209 0.000 1.191 347 A CA 1.797 53.623 52.037 -0.351 0.000 0.623 347 A CB -0.435 18.083 19.000 -0.802 0.000 0.826 347 A HN 0.049 nan 8.150 nan 0.000 0.444 348 K N -1.012 119.278 120.400 -0.183 0.000 2.044 348 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 348 K C 2.122 178.551 176.600 -0.285 0.000 1.049 348 K CA 1.246 57.452 56.287 -0.137 0.000 0.927 348 K CB -0.579 31.880 32.500 -0.068 0.000 0.713 348 K HN 0.497 nan 8.250 nan 0.000 0.443 349 G N 1.029 109.717 108.800 -0.187 0.000 2.450 349 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 349 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 349 G C 1.334 176.189 174.900 -0.073 0.000 1.130 349 G CA 0.688 45.709 45.100 -0.132 0.000 0.760 349 G HN 0.149 nan 8.290 nan 0.000 0.557 350 L N -1.110 120.066 121.223 -0.080 0.000 2.591 350 L HA 0.241 4.581 4.340 -0.000 0.000 0.228 350 L C 0.776 177.710 176.870 0.108 0.000 1.133 350 L CA -0.035 54.810 54.840 0.008 0.000 0.880 350 L CB -0.153 41.876 42.059 -0.050 0.000 1.033 350 L HN 0.344 nan 8.230 nan 0.000 0.450 351 H N -1.236 117.834 119.070 0.000 0.000 2.791 351 H HA -0.161 4.394 4.556 -0.000 0.000 0.302 351 H C -0.031 175.313 175.328 0.027 0.000 1.198 351 H CA 0.349 56.409 56.048 0.020 0.000 1.145 351 H CB -1.950 27.817 29.762 0.008 0.000 1.385 351 H HN 0.231 nan 8.280 nan 0.000 0.409 352 I N 2.575 123.194 120.570 0.082 0.000 2.352 352 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 352 I C -1.662 174.536 176.117 0.136 0.000 1.036 352 I CA -1.837 59.509 61.300 0.077 0.000 1.336 352 I CB 0.951 38.965 38.000 0.025 0.000 1.407 352 I HN -0.046 nan 8.210 nan 0.000 0.497 353 P HA 0.092 nan 4.420 nan 0.000 0.271 353 P C -1.466 175.863 177.300 0.047 0.000 1.233 353 P CA 0.237 63.361 63.100 0.040 0.000 0.764 353 P CB 0.187 31.887 31.700 0.000 0.000 0.825 354 Y N 0.452 120.673 120.300 -0.133 0.000 2.581 354 Y HA 0.745 5.295 4.550 -0.000 0.000 0.345 354 Y C -0.794 174.927 175.900 -0.298 0.000 1.036 354 Y CA -1.360 56.609 58.100 -0.218 0.000 1.042 354 Y CB 1.824 40.184 38.460 -0.167 0.000 1.289 354 Y HN 0.147 nan 8.280 nan 0.000 0.471 355 K N 0.680 120.769 120.400 -0.519 0.000 2.395 355 K HA 0.719 5.038 4.320 -0.000 0.000 0.245 355 K C -1.093 175.324 176.600 -0.305 0.000 1.017 355 K CA -0.964 54.988 56.287 -0.559 0.000 0.852 355 K CB 2.401 34.490 32.500 -0.684 0.000 1.311 355 K HN 0.919 nan 8.250 nan 0.000 0.452 356 T N -2.300 112.239 114.554 -0.025 0.000 2.916 356 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 356 T C -0.679 174.174 174.700 0.255 0.000 1.055 356 T CA -0.820 61.384 62.100 0.173 0.000 1.009 356 T CB 1.298 70.266 68.868 0.167 0.000 1.118 356 T HN 0.339 nan 8.240 nan 0.000 0.497 357 V N -0.704 119.358 119.914 0.248 0.000 2.638 357 V HA 0.807 4.927 4.120 -0.000 0.000 0.306 357 V C -0.686 175.485 176.094 0.128 0.000 1.052 357 V CA -1.007 61.393 62.300 0.167 0.000 0.885 357 V CB 1.537 33.429 31.823 0.115 0.000 0.999 357 V HN 1.202 nan 8.190 nan 0.000 0.424 358 K N 2.748 123.216 120.400 0.113 0.000 2.378 358 K HA 0.861 5.181 4.320 -0.000 0.000 0.252 358 K C -1.918 174.744 176.600 0.104 0.000 0.931 358 K CA -0.672 55.687 56.287 0.121 0.000 0.794 358 K CB 2.514 35.099 32.500 0.142 0.000 1.181 358 K HN 0.704 nan 8.250 nan 0.000 0.425 359 V N 3.080 123.056 119.914 0.104 0.000 2.638 359 V HA 0.239 4.359 4.120 -0.000 0.000 0.306 359 V C -1.337 174.815 176.094 0.097 0.000 1.052 359 V CA -0.969 61.377 62.300 0.077 0.000 0.885 359 V CB 2.020 33.864 31.823 0.033 0.000 0.999 359 V HN 0.773 nan 8.190 nan 0.000 0.424 360 D N 2.861 123.324 120.400 0.105 0.000 2.396 360 D HA 0.604 5.244 4.640 -0.000 0.000 0.225 360 D C 0.044 176.323 176.300 -0.035 0.000 1.121 360 D CA 0.411 54.466 54.000 0.092 0.000 0.853 360 D CB 1.824 42.761 40.800 0.229 0.000 1.043 360 D HN 0.505 nan 8.370 nan 0.000 0.500 361 S N 1.020 116.630 115.700 -0.151 0.000 3.081 361 S HA 0.788 5.258 4.470 -0.000 0.000 0.316 361 S C -0.732 173.758 174.600 -0.183 0.000 1.089 361 S CA -0.457 57.670 58.200 -0.121 0.000 0.897 361 S CB 1.019 64.172 63.200 -0.079 0.000 1.358 361 S HN 0.424 nan 8.310 nan 0.000 0.678 362 T N 0.452 114.929 114.554 -0.128 0.000 2.916 362 T HA 0.404 4.753 4.350 -0.000 0.000 0.292 362 T C 0.635 175.276 174.700 -0.099 0.000 1.055 362 T CA -0.649 61.373 62.100 -0.130 0.000 1.009 362 T CB 1.176 69.988 68.868 -0.093 0.000 1.118 362 T HN 0.624 nan 8.240 nan 0.000 0.497 363 N N 1.102 119.746 118.700 -0.092 0.000 2.381 363 N HA -0.013 4.727 4.740 -0.000 0.000 0.182 363 N C 0.741 176.227 175.510 -0.041 0.000 1.025 363 N CA 0.953 53.968 53.050 -0.059 0.000 0.888 363 N CB -0.517 37.939 38.487 -0.052 0.000 0.965 363 N HN 0.952 nan 8.380 nan 0.000 0.438 364 M N -3.322 116.243 119.600 -0.058 0.000 3.213 364 M HA 0.690 5.170 4.480 -0.000 0.000 0.278 364 M C -1.304 174.934 176.300 -0.104 0.000 1.332 364 M CA -1.181 54.077 55.300 -0.070 0.000 0.810 364 M CB 1.444 33.967 32.600 -0.128 0.000 1.676 364 M HN -0.170 nan 8.290 nan 0.000 0.463 365 A N 0.802 123.522 122.820 -0.166 0.000 2.567 365 A HA 0.407 4.727 4.320 -0.000 0.000 0.240 365 A C 1.200 178.567 177.584 -0.362 0.000 1.053 365 A CA 0.566 52.385 52.037 -0.363 0.000 0.755 365 A CB -0.684 17.876 19.000 -0.733 0.000 0.978 365 A HN 1.085 nan 8.150 nan 0.000 0.507 366 G N 1.398 110.045 108.800 -0.254 0.000 2.448 366 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 366 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 366 G C 1.084 175.960 174.900 -0.041 0.000 1.127 366 G CA 1.578 46.619 45.100 -0.098 0.000 0.766 366 G HN 1.084 nan 8.290 nan 0.000 0.552 367 Y N -1.481 118.869 120.300 0.083 0.000 2.516 367 Y HA 0.338 4.888 4.550 -0.000 0.000 0.291 367 Y C 1.039 176.983 175.900 0.074 0.000 1.131 367 Y CA -1.580 56.560 58.100 0.067 0.000 1.281 367 Y CB -0.779 37.720 38.460 0.066 0.000 1.013 367 Y HN 0.109 nan 8.280 nan 0.000 0.554 368 Y N 5.328 125.544 120.300 -0.141 0.000 2.425 368 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 368 Y C -2.034 173.840 175.900 -0.042 0.000 1.157 368 Y CA -3.489 54.582 58.100 -0.049 0.000 1.372 368 Y CB 0.407 38.772 38.460 -0.159 0.000 1.253 368 Y HN -0.017 nan 8.280 nan 0.000 0.536 369 P HA -0.125 nan 4.420 nan 0.000 0.266 369 P C -0.651 176.601 177.300 -0.081 0.000 1.195 369 P CA 0.543 63.492 63.100 -0.253 0.000 0.768 369 P CB 0.458 31.938 31.700 -0.367 0.000 0.838 370 N N -1.594 117.084 118.700 -0.035 0.000 2.741 370 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 370 N C 0.112 175.637 175.510 0.025 0.000 1.112 370 N CA 0.699 53.749 53.050 0.000 0.000 0.750 370 N CB -1.299 37.190 38.487 0.002 0.000 1.119 370 N HN 0.668 nan 8.380 nan 0.000 0.561 371 A N 0.791 123.630 122.820 0.033 0.000 2.511 371 A HA 0.261 4.581 4.320 -0.000 0.000 0.242 371 A C 0.604 178.176 177.584 -0.020 0.000 1.069 371 A CA 0.561 52.603 52.037 0.009 0.000 0.763 371 A CB 0.542 19.539 19.000 -0.006 0.000 1.001 371 A HN 0.132 nan 8.150 nan 0.000 0.498 372 K N 2.438 122.813 120.400 -0.041 0.000 2.318 372 K HA 0.493 4.813 4.320 -0.000 0.000 0.249 372 K C -3.012 173.518 176.600 -0.117 0.000 0.942 372 K CA -2.072 54.180 56.287 -0.058 0.000 0.808 372 K CB 1.499 33.972 32.500 -0.045 0.000 1.189 372 K HN 0.323 nan 8.250 nan 0.000 0.428 373 P HA 0.091 nan 4.420 nan 0.000 0.267 373 P C -0.864 176.139 177.300 -0.495 0.000 1.200 373 P CA -0.305 62.590 63.100 -0.342 0.000 0.772 373 P CB 0.405 31.915 31.700 -0.317 0.000 0.855 374 L N 3.908 124.732 121.223 -0.666 0.000 2.476 374 L HA 0.427 4.767 4.340 -0.000 0.000 0.269 374 L C -1.692 174.805 176.870 -0.622 0.000 0.965 374 L CA -0.502 54.022 54.840 -0.527 0.000 0.845 374 L CB 0.971 42.886 42.059 -0.240 0.000 1.259 374 L HN 0.245 nan 8.230 nan 0.000 0.403 375 Y N 5.726 125.913 120.300 -0.188 0.000 2.342 375 Y HA 0.662 5.212 4.550 -0.000 0.000 0.338 375 Y C -0.410 175.440 175.900 -0.084 0.000 0.965 375 Y CA -0.553 57.423 58.100 -0.206 0.000 1.159 375 Y CB 1.601 39.711 38.460 -0.584 0.000 1.157 375 Y HN 0.509 nan 8.280 nan 0.000 0.486 376 L N 4.761 126.043 121.223 0.099 0.000 2.409 376 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 376 L C -1.260 175.677 176.870 0.113 0.000 0.980 376 L CA -0.649 54.242 54.840 0.086 0.000 0.826 376 L CB 1.566 43.649 42.059 0.040 0.000 1.268 376 L HN 0.601 nan 8.230 nan 0.000 0.407 377 K N 5.478 125.952 120.400 0.124 0.000 2.378 377 K HA 0.701 5.021 4.320 -0.000 0.000 0.252 377 K C -1.887 174.779 176.600 0.110 0.000 0.931 377 K CA -0.615 55.750 56.287 0.129 0.000 0.794 377 K CB 1.592 34.184 32.500 0.154 0.000 1.181 377 K HN 0.625 nan 8.250 nan 0.000 0.425 378 L N 4.195 125.489 121.223 0.119 0.000 2.354 378 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 378 L C -1.085 175.895 176.870 0.183 0.000 1.005 378 L CA -1.337 53.577 54.840 0.124 0.000 0.819 378 L CB 1.652 43.769 42.059 0.098 0.000 1.311 378 L HN 0.472 nan 8.230 nan 0.000 0.423 379 L N 2.569 123.885 121.223 0.154 0.000 2.334 379 L HA 0.584 4.923 4.340 -0.000 0.000 0.276 379 L C -0.854 176.153 176.870 0.227 0.000 1.014 379 L CA -0.281 54.654 54.840 0.158 0.000 0.815 379 L CB 1.543 43.605 42.059 0.005 0.000 1.268 379 L HN 0.438 nan 8.230 nan 0.000 0.428 380 Y N -0.381 119.966 120.300 0.078 0.000 2.571 380 Y HA 0.664 5.214 4.550 -0.000 0.000 0.341 380 Y C -0.484 175.464 175.900 0.081 0.000 1.076 380 Y CA -1.464 56.663 58.100 0.045 0.000 1.029 380 Y CB 1.144 39.600 38.460 -0.006 0.000 1.308 380 Y HN 0.347 nan 8.280 nan 0.000 0.461 381 R N 1.550 122.122 120.500 0.119 0.000 2.522 381 R HA 0.107 4.447 4.340 -0.000 0.000 0.284 381 R C 0.896 177.220 176.300 0.040 0.000 1.032 381 R CA 0.695 56.828 56.100 0.056 0.000 1.049 381 R CB 0.907 31.253 30.300 0.078 0.000 0.956 381 R HN 1.038 nan 8.270 nan 0.000 0.422 382 S N 1.373 117.041 115.700 -0.053 0.000 2.453 382 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 382 S C 1.092 175.723 174.600 0.052 0.000 1.005 382 S CA 1.084 59.260 58.200 -0.041 0.000 0.949 382 S CB -0.014 63.116 63.200 -0.115 0.000 0.774 382 S HN 0.737 nan 8.310 nan 0.000 0.510 383 D N 2.623 123.052 120.400 0.048 0.000 2.255 383 D HA -0.094 4.546 4.640 -0.000 0.000 0.224 383 D C 2.063 178.409 176.300 0.077 0.000 0.997 383 D CA 1.918 55.950 54.000 0.055 0.000 0.906 383 D CB -1.464 39.357 40.800 0.036 0.000 1.047 383 D HN 0.530 nan 8.370 nan 0.000 0.458 384 T N -3.297 111.303 114.554 0.077 0.000 3.113 384 T HA 0.160 4.510 4.350 -0.000 0.000 0.256 384 T C 0.659 175.425 174.700 0.110 0.000 1.131 384 T CA 0.396 62.544 62.100 0.080 0.000 1.074 384 T CB -0.228 68.676 68.868 0.060 0.000 0.944 384 T HN 0.140 nan 8.240 nan 0.000 0.516 385 K N 0.237 120.735 120.400 0.164 0.000 3.349 385 K HA -0.199 4.120 4.320 -0.000 0.000 0.310 385 K C 0.303 176.994 176.600 0.152 0.000 1.267 385 K CA 0.869 57.290 56.287 0.223 0.000 0.920 385 K CB -1.958 30.641 32.500 0.166 0.000 1.240 385 K HN 0.738 nan 8.250 nan 0.000 0.453 386 Q N 1.002 120.873 119.800 0.119 0.000 2.263 386 Q HA 0.036 4.376 4.340 -0.000 0.000 0.289 386 Q C -0.368 175.696 176.000 0.106 0.000 1.061 386 Q CA -0.038 55.815 55.803 0.082 0.000 0.927 386 Q CB 0.399 29.171 28.738 0.057 0.000 1.154 386 Q HN 0.270 nan 8.270 nan 0.000 0.378 387 L N 4.960 126.227 121.223 0.074 0.000 2.499 387 L HA -0.034 4.306 4.340 -0.000 0.000 0.273 387 L C 0.173 177.082 176.870 0.065 0.000 1.195 387 L CA 0.912 55.800 54.840 0.080 0.000 0.882 387 L CB 0.507 42.591 42.059 0.041 0.000 1.133 387 L HN 0.859 nan 8.230 nan 0.000 0.483 388 L N 4.007 125.271 121.223 0.068 0.000 2.577 388 L HA 0.514 4.854 4.340 -0.000 0.000 0.225 388 L C 0.864 177.738 176.870 0.006 0.000 1.053 388 L CA 0.372 55.225 54.840 0.022 0.000 0.866 388 L CB 0.149 42.204 42.059 -0.007 0.000 1.132 388 L HN 0.811 nan 8.230 nan 0.000 0.486 389 G N -1.136 107.675 108.800 0.018 0.000 2.368 389 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 389 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 389 G C -1.704 173.211 174.900 0.025 0.000 1.467 389 G CA 0.022 45.126 45.100 0.007 0.000 0.804 389 G HN 0.039 nan 8.290 nan 0.000 0.535 390 G N -1.191 107.622 108.800 0.020 0.000 2.690 390 G HA2 0.665 4.625 3.960 -0.000 0.000 0.293 390 G HA3 0.665 4.625 3.960 -0.000 0.000 0.293 390 G C -1.449 173.479 174.900 0.047 0.000 1.399 390 G CA -0.512 44.613 45.100 0.043 0.000 0.890 390 G HN 0.582 nan 8.290 nan 0.000 0.485 391 Q N -0.313 119.545 119.800 0.096 0.000 2.304 391 Q HA 0.598 4.938 4.340 -0.000 0.000 0.270 391 Q C -1.094 175.014 176.000 0.180 0.000 1.035 391 Q CA -0.762 55.146 55.803 0.174 0.000 0.781 391 Q CB 3.268 32.160 28.738 0.256 0.000 1.261 391 Q HN 0.411 nan 8.270 nan 0.000 0.444 392 V N 3.638 123.662 119.914 0.184 0.000 2.588 392 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 392 V C -0.583 175.575 176.094 0.108 0.000 1.042 392 V CA -0.598 61.772 62.300 0.118 0.000 0.877 392 V CB 1.839 33.706 31.823 0.073 0.000 0.996 392 V HN 0.690 nan 8.190 nan 0.000 0.425 393 I N 2.951 123.555 120.570 0.057 0.000 2.607 393 I HA 0.867 5.037 4.170 -0.000 0.000 0.290 393 I C 0.302 176.431 176.117 0.021 0.000 1.129 393 I CA -0.154 61.159 61.300 0.021 0.000 1.042 393 I CB 2.321 40.300 38.000 -0.034 0.000 1.242 393 I HN 0.896 nan 8.210 nan 0.000 0.421 394 G N 3.853 112.663 108.800 0.017 0.000 2.320 394 G HA2 0.187 4.147 3.960 -0.000 0.000 0.296 394 G HA3 0.187 4.147 3.960 -0.000 0.000 0.296 394 G C -0.433 174.470 174.900 0.005 0.000 1.306 394 G CA -0.457 44.639 45.100 -0.005 0.000 0.836 394 G HN 0.560 nan 8.290 nan 0.000 0.517 395 E N -0.337 119.859 120.200 -0.007 0.000 2.140 395 E HA 0.198 4.548 4.350 -0.000 0.000 0.191 395 E C 0.238 176.835 176.600 -0.005 0.000 0.973 395 E CA 0.845 57.245 56.400 0.001 0.000 0.829 395 E CB 0.412 30.113 29.700 0.002 0.000 0.781 395 E HN 0.366 nan 8.360 nan 0.000 0.466 396 E N -1.817 118.374 120.200 -0.016 0.000 2.383 396 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 396 E C -0.390 176.202 176.600 -0.013 0.000 0.918 396 E CA 0.164 56.558 56.400 -0.010 0.000 0.764 396 E CB 2.083 31.778 29.700 -0.009 0.000 1.252 396 E HN 0.089 nan 8.360 nan 0.000 0.449 397 G N 0.677 109.476 108.800 -0.001 0.000 2.153 397 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 397 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 397 G C 0.824 175.724 174.900 0.001 0.000 0.994 397 G CA 0.553 45.655 45.100 0.003 0.000 0.698 397 G HN 0.354 nan 8.290 nan 0.000 0.521 398 V N 1.444 121.360 119.914 0.003 0.000 2.407 398 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 398 V C 2.810 178.915 176.094 0.019 0.000 1.041 398 V CA 2.552 64.860 62.300 0.012 0.000 1.040 398 V CB -0.337 31.499 31.823 0.021 0.000 0.671 398 V HN 0.675 nan 8.190 nan 0.000 0.455 399 D N 1.038 121.447 120.400 0.014 0.000 2.117 399 D HA -0.273 4.367 4.640 -0.000 0.000 0.197 399 D C 1.976 178.277 176.300 0.002 0.000 0.987 399 D CA 1.649 55.654 54.000 0.009 0.000 0.829 399 D CB -0.429 40.372 40.800 0.001 0.000 0.961 399 D HN 0.457 nan 8.370 nan 0.000 0.460 400 K N 0.432 120.832 120.400 0.001 0.000 2.032 400 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 400 K C 2.256 178.858 176.600 0.003 0.000 1.048 400 K CA 1.207 57.493 56.287 -0.002 0.000 0.927 400 K CB 0.090 32.591 32.500 0.002 0.000 0.712 400 K HN -0.123 nan 8.250 nan 0.000 0.441 401 R N 0.490 120.995 120.500 0.009 0.000 2.075 401 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 401 R C 2.164 178.474 176.300 0.017 0.000 1.126 401 R CA 1.015 57.124 56.100 0.015 0.000 0.963 401 R CB -0.631 29.678 30.300 0.016 0.000 0.858 401 R HN 0.290 nan 8.270 nan 0.000 0.435 402 I N 0.815 121.396 120.570 0.019 0.000 2.394 402 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 402 I C 0.937 177.058 176.117 0.006 0.000 1.136 402 I CA 1.523 62.834 61.300 0.019 0.000 1.425 402 I CB -0.155 37.861 38.000 0.027 0.000 1.079 402 I HN 0.080 nan 8.210 nan 0.000 0.425 403 D N -0.423 119.975 120.400 -0.002 0.000 2.144 403 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 403 D C 2.428 178.722 176.300 -0.010 0.000 0.978 403 D CA 1.201 55.192 54.000 -0.015 0.000 0.833 403 D CB -0.274 40.512 40.800 -0.024 0.000 0.961 403 D HN 0.193 nan 8.370 nan 0.000 0.470 404 V N 1.066 120.979 119.914 -0.002 0.000 2.295 404 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 404 V C 2.478 178.582 176.094 0.016 0.000 1.049 404 V CA 1.135 63.439 62.300 0.006 0.000 1.024 404 V CB -0.385 31.444 31.823 0.010 0.000 0.648 404 V HN 0.188 nan 8.190 nan 0.000 0.447 405 I N 0.537 121.118 120.570 0.018 0.000 2.163 405 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 405 I C 2.722 178.856 176.117 0.028 0.000 1.085 405 I CA 1.618 62.932 61.300 0.025 0.000 1.347 405 I CB -0.706 37.309 38.000 0.026 0.000 1.044 405 I HN 0.292 nan 8.210 nan 0.000 0.408 406 A N 0.780 123.611 122.820 0.019 0.000 1.892 406 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 406 A C 2.379 179.993 177.584 0.051 0.000 1.188 406 A CA 1.814 53.864 52.037 0.021 0.000 0.631 406 A CB -0.555 18.440 19.000 -0.009 0.000 0.822 406 A HN 0.313 nan 8.150 nan 0.000 0.447 407 M N -0.560 119.058 119.600 0.030 0.000 2.108 407 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 407 M C 2.555 178.917 176.300 0.104 0.000 1.066 407 M CA 1.715 57.046 55.300 0.053 0.000 1.107 407 M CB -1.569 31.040 32.600 0.014 0.000 1.356 407 M HN 0.515 nan 8.290 nan 0.000 0.406 408 A N 0.466 123.327 122.820 0.068 0.000 1.883 408 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 408 A C 2.300 179.925 177.584 0.068 0.000 1.186 408 A CA 1.456 53.530 52.037 0.061 0.000 0.624 408 A CB -0.971 18.053 19.000 0.040 0.000 0.822 408 A HN 0.480 nan 8.150 nan 0.000 0.444 409 L N -2.265 119.000 121.223 0.070 0.000 2.017 409 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 409 L C 2.501 179.413 176.870 0.070 0.000 1.073 409 L CA 1.703 56.579 54.840 0.060 0.000 0.745 409 L CB -0.631 41.460 42.059 0.053 0.000 0.894 409 L HN 0.484 nan 8.230 nan 0.000 0.432 410 F N 1.180 121.112 119.950 -0.030 0.000 2.154 410 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 410 F C 2.187 177.973 175.800 -0.023 0.000 1.087 410 F CA 1.592 59.569 58.000 -0.039 0.000 1.274 410 F CB -0.192 38.781 39.000 -0.046 0.000 1.009 410 F HN 0.138 nan 8.300 nan 0.000 0.485 411 N N 0.483 119.236 118.700 0.088 0.000 2.322 411 N HA -0.029 4.711 4.740 -0.000 0.000 0.194 411 N C 0.084 175.579 175.510 -0.025 0.000 1.126 411 N CA 0.313 53.373 53.050 0.017 0.000 0.845 411 N CB 0.247 38.794 38.487 0.099 0.000 0.976 411 N HN 0.078 nan 8.380 nan 0.000 0.475 412 K N 0.117 120.496 120.400 -0.035 0.000 3.069 412 K HA -0.153 4.167 4.320 -0.000 0.000 0.267 412 K C -0.252 176.350 176.600 0.004 0.000 1.082 412 K CA 0.486 56.759 56.287 -0.024 0.000 0.782 412 K CB -1.681 30.791 32.500 -0.046 0.000 1.230 412 K HN 0.344 nan 8.250 nan 0.000 0.488 413 M N 0.259 119.870 119.600 0.018 0.000 2.248 413 M HA 0.031 4.511 4.480 -0.000 0.000 0.337 413 M C 0.926 177.240 176.300 0.025 0.000 1.121 413 M CA 0.205 55.520 55.300 0.025 0.000 1.155 413 M CB 1.061 33.678 32.600 0.030 0.000 1.514 413 M HN 0.262 nan 8.290 nan 0.000 0.452 414 S N 1.960 117.677 115.700 0.028 0.000 2.576 414 S HA 0.117 4.587 4.470 -0.000 0.000 0.276 414 S C 1.027 175.617 174.600 -0.017 0.000 1.339 414 S CA -0.602 57.614 58.200 0.025 0.000 1.039 414 S CB 0.443 63.674 63.200 0.051 0.000 0.902 414 S HN 0.732 nan 8.310 nan 0.000 0.516 415 I N 3.333 123.845 120.570 -0.097 0.000 2.194 415 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 415 I C 1.841 177.814 176.117 -0.240 0.000 1.093 415 I CA 1.626 62.791 61.300 -0.225 0.000 1.355 415 I CB -0.189 37.538 38.000 -0.455 0.000 1.046 415 I HN 0.796 nan 8.210 nan 0.000 0.413 416 H N 0.284 119.311 119.070 -0.072 0.000 2.495 416 H HA -0.089 4.466 4.556 -0.000 0.000 0.287 416 H C 1.520 176.845 175.328 -0.006 0.000 1.033 416 H CA 1.109 57.126 56.048 -0.052 0.000 1.307 416 H CB -0.255 29.473 29.762 -0.055 0.000 1.401 416 H HN 0.450 nan 8.280 nan 0.000 0.555 417 D N 0.762 121.218 120.400 0.094 0.000 2.218 417 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 417 D C 2.329 178.669 176.300 0.067 0.000 0.976 417 D CA 0.230 54.274 54.000 0.073 0.000 0.853 417 D CB -0.161 40.671 40.800 0.052 0.000 0.939 417 D HN 0.316 nan 8.370 nan 0.000 0.481 418 L N 0.909 122.163 121.223 0.051 0.000 2.081 418 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 418 L C 2.209 179.140 176.870 0.102 0.000 1.080 418 L CA 1.240 56.114 54.840 0.056 0.000 0.754 418 L CB -0.401 41.676 42.059 0.029 0.000 0.893 418 L HN 0.015 nan 8.230 nan 0.000 0.433 419 E N -0.233 120.050 120.200 0.138 0.000 2.209 419 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 419 E C 1.208 177.949 176.600 0.235 0.000 0.993 419 E CA 1.208 57.758 56.400 0.250 0.000 0.819 419 E CB -0.068 29.764 29.700 0.220 0.000 0.745 419 E HN 0.530 nan 8.360 nan 0.000 0.477 420 D N -0.060 120.420 120.400 0.133 0.000 2.354 420 D HA 0.018 4.657 4.640 -0.000 0.000 0.209 420 D C 0.054 176.380 176.300 0.043 0.000 1.015 420 D CA 0.188 54.239 54.000 0.084 0.000 0.867 420 D CB 0.508 41.349 40.800 0.068 0.000 0.933 420 D HN -0.059 nan 8.370 nan 0.000 0.520 421 V N 2.034 121.974 119.914 0.043 0.000 2.555 421 V HA -0.025 4.095 4.120 -0.000 0.000 0.286 421 V C 0.582 176.671 176.094 -0.009 0.000 1.044 421 V CA -0.422 61.889 62.300 0.019 0.000 1.026 421 V CB 1.329 33.167 31.823 0.025 0.000 0.981 421 V HN -0.070 nan 8.190 nan 0.000 0.480 422 D N 5.174 125.562 120.400 -0.020 0.000 2.600 422 D HA 0.167 4.807 4.640 -0.000 0.000 0.226 422 D C 0.179 176.461 176.300 -0.030 0.000 1.119 422 D CA 0.147 54.123 54.000 -0.039 0.000 1.051 422 D CB -0.375 40.404 40.800 -0.034 0.000 1.106 422 D HN 0.417 nan 8.370 nan 0.000 0.491 423 L N 0.969 122.175 121.223 -0.027 0.000 2.464 423 L HA 0.165 4.505 4.340 -0.000 0.000 0.264 423 L C 1.221 178.086 176.870 -0.008 0.000 1.199 423 L CA -0.655 54.177 54.840 -0.014 0.000 0.818 423 L CB 0.726 42.786 42.059 0.002 0.000 1.102 423 L HN 0.234 nan 8.230 nan 0.000 0.473 424 S N 0.995 116.692 115.700 -0.005 0.000 2.576 424 S HA 0.312 4.782 4.470 -0.000 0.000 0.276 424 S C -0.876 173.778 174.600 0.090 0.000 1.339 424 S CA -0.382 57.818 58.200 -0.000 0.000 1.039 424 S CB 0.703 63.863 63.200 -0.067 0.000 0.902 424 S HN 0.530 nan 8.310 nan 0.000 0.516 425 Y N 1.116 121.385 120.300 -0.051 0.000 2.358 425 Y HA 0.577 5.127 4.550 -0.000 0.000 0.324 425 Y C -0.899 175.007 175.900 0.010 0.000 1.123 425 Y CA -0.506 57.581 58.100 -0.022 0.000 1.067 425 Y CB 0.811 39.239 38.460 -0.054 0.000 1.230 425 Y HN 1.159 nan 8.280 nan 0.000 0.429 426 A N 6.372 128.821 122.820 -0.620 0.000 2.539 426 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 426 A C -2.681 174.508 177.584 -0.659 0.000 1.073 426 A CA -1.995 49.560 52.037 -0.804 0.000 0.700 426 A CB 1.638 20.508 19.000 -0.217 0.000 1.296 426 A HN 0.515 nan 8.150 nan 0.000 0.405 427 P HA -0.101 nan 4.420 nan 0.000 0.216 427 P C -1.599 175.172 177.300 -0.881 0.000 1.150 427 P CA 1.768 64.627 63.100 -0.402 0.000 0.843 427 P CB -0.623 31.006 31.700 -0.117 0.000 0.787 428 P HA -0.034 nan 4.420 nan 0.000 0.245 428 P C 0.367 176.992 177.300 -1.126 0.000 1.212 428 P CA 1.176 63.361 63.100 -1.525 0.000 0.774 428 P CB -0.326 30.550 31.700 -1.372 0.000 0.999 429 Y N -3.197 116.919 120.300 -0.306 0.000 2.585 429 Y HA 0.338 4.888 4.550 -0.000 0.000 0.272 429 Y C 1.077 176.931 175.900 -0.077 0.000 1.119 429 Y CA -0.309 57.696 58.100 -0.158 0.000 1.255 429 Y CB 0.452 38.832 38.460 -0.133 0.000 1.284 429 Y HN -0.124 nan 8.280 nan 0.000 0.499 430 N N -1.248 117.517 118.700 0.109 0.000 3.106 430 N HA 0.332 5.072 4.740 -0.000 0.000 0.253 430 N C -1.355 174.293 175.510 0.230 0.000 1.506 430 N CA -0.293 52.856 53.050 0.165 0.000 0.876 430 N CB 1.897 40.517 38.487 0.222 0.000 1.452 430 N HN -0.152 nan 8.380 nan 0.000 0.542 431 S N -0.476 115.277 115.700 0.090 0.000 2.687 431 S HA 0.252 4.722 4.470 -0.000 0.000 0.283 431 S C 1.299 175.625 174.600 -0.457 0.000 1.170 431 S CA -0.536 57.618 58.200 -0.077 0.000 1.008 431 S CB 1.700 64.869 63.200 -0.051 0.000 1.026 431 S HN 0.375 nan 8.310 nan 0.000 0.541 432 V N 0.545 119.918 119.914 -0.903 0.000 2.594 432 V HA -0.043 4.077 4.120 -0.000 0.000 0.253 432 V C -0.511 175.215 176.094 -0.612 0.000 1.069 432 V CA 1.338 62.944 62.300 -1.155 0.000 1.082 432 V CB -0.113 31.182 31.823 -0.880 0.000 0.680 432 V HN 0.715 nan 8.190 nan 0.000 0.469 433 W N 0.835 121.980 121.300 -0.258 0.000 2.417 433 W HA 0.394 5.054 4.660 -0.000 0.000 0.315 433 W C 0.010 176.468 176.519 -0.102 0.000 1.045 433 W CA -0.744 56.520 57.345 -0.135 0.000 1.221 433 W CB 0.485 29.890 29.460 -0.093 0.000 1.309 433 W HN -0.014 nan 8.180 nan 0.000 0.453 434 D N 4.213 124.699 120.400 0.145 0.000 2.423 434 D HA -0.008 4.632 4.640 -0.000 0.000 0.238 434 D C -1.328 175.029 176.300 0.095 0.000 1.142 434 D CA -0.973 53.081 54.000 0.091 0.000 0.884 434 D CB 1.823 42.665 40.800 0.071 0.000 1.199 434 D HN 0.056 nan 8.370 nan 0.000 0.438 435 P HA -0.148 nan 4.420 nan 0.000 0.217 435 P C 1.513 178.830 177.300 0.028 0.000 1.151 435 P CA 1.127 64.242 63.100 0.025 0.000 0.849 435 P CB 0.160 31.858 31.700 -0.003 0.000 0.787 436 I N -1.068 119.524 120.570 0.037 0.000 2.226 436 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 436 I C 2.437 178.576 176.117 0.036 0.000 1.100 436 I CA 1.615 62.934 61.300 0.032 0.000 1.374 436 I CB -0.600 37.421 38.000 0.034 0.000 1.057 436 I HN 0.018 nan 8.210 nan 0.000 0.413 437 Q N 0.052 119.901 119.800 0.082 0.000 2.123 437 Q HA -0.208 4.132 4.340 -0.000 0.000 0.199 437 Q C 2.246 178.262 176.000 0.028 0.000 0.966 437 Q CA 1.098 56.974 55.803 0.122 0.000 0.845 437 Q CB -0.106 28.823 28.738 0.318 0.000 0.907 437 Q HN 0.548 nan 8.270 nan 0.000 0.439 438 Q N 0.473 120.281 119.800 0.013 0.000 2.077 438 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 438 Q C 2.145 178.102 176.000 -0.072 0.000 0.989 438 Q CA 1.662 57.420 55.803 -0.075 0.000 0.853 438 Q CB -0.292 28.426 28.738 -0.034 0.000 0.907 438 Q HN 0.396 nan 8.270 nan 0.000 0.418 439 A N 0.901 123.701 122.820 -0.035 0.000 1.898 439 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 439 A C 2.309 179.844 177.584 -0.082 0.000 1.181 439 A CA 1.476 53.492 52.037 -0.034 0.000 0.620 439 A CB -0.853 18.145 19.000 -0.003 0.000 0.819 439 A HN 0.407 nan 8.150 nan 0.000 0.442 440 A N 0.050 122.813 122.820 -0.095 0.000 1.908 440 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 440 A C 2.216 179.724 177.584 -0.127 0.000 1.181 440 A CA 1.669 53.601 52.037 -0.175 0.000 0.627 440 A CB -0.490 18.448 19.000 -0.104 0.000 0.818 440 A HN 0.562 nan 8.150 nan 0.000 0.445 441 R N -0.842 119.618 120.500 -0.066 0.000 2.120 441 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 441 R C 2.153 178.438 176.300 -0.024 0.000 1.123 441 R CA 1.135 57.206 56.100 -0.048 0.000 0.975 441 R CB -0.205 29.972 30.300 -0.205 0.000 0.866 441 R HN 0.419 nan 8.270 nan 0.000 0.446 442 R N 0.582 121.052 120.500 -0.050 0.000 2.189 442 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 442 R C 0.856 177.155 176.300 -0.001 0.000 1.074 442 R CA 0.537 56.624 56.100 -0.022 0.000 0.991 442 R CB -0.240 30.052 30.300 -0.014 0.000 0.883 442 R HN 0.089 nan 8.270 nan 0.000 0.457 443 A N 2.003 124.774 122.820 -0.081 0.000 2.466 443 A HA 0.064 4.384 4.320 -0.000 0.000 0.238 443 A C 0.251 177.864 177.584 0.048 0.000 1.074 443 A CA -0.161 51.749 52.037 -0.211 0.000 0.774 443 A CB 0.327 18.776 19.000 -0.918 0.000 1.015 443 A HN 0.200 nan 8.150 nan 0.000 0.498 444 E N 0.000 120.290 120.200 0.151 0.000 2.725 444 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 444 E CA 0.000 56.521 56.400 0.202 0.000 0.976 444 E CB 0.000 29.828 29.700 0.214 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440