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 3h2a_1_A DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPD SFSXXGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGXXXXXXX XXXSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.312 176.600 -0.480 0.000 0.988 2 K CA 0.000 56.119 56.287 -0.280 0.000 0.838 2 K CB 0.000 32.341 32.500 -0.265 0.000 1.064 3 W N 3.299 124.545 121.300 -0.090 0.000 2.391 3 W HA 0.262 4.922 4.660 -0.000 0.000 0.311 3 W C 0.190 176.654 176.519 -0.092 0.000 1.087 3 W CA -0.068 57.194 57.345 -0.140 0.000 1.209 3 W CB 1.566 30.840 29.460 -0.310 0.000 1.273 3 W HN 0.310 nan 8.180 nan 0.000 0.482 4 D N 1.137 121.695 120.400 0.263 0.000 2.339 4 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 4 D C -0.258 176.217 176.300 0.293 0.000 1.050 4 D CA 0.115 54.246 54.000 0.218 0.000 0.856 4 D CB -0.436 40.473 40.800 0.182 0.000 0.922 4 D HN 0.353 nan 8.370 nan 0.000 0.518 5 Y N -2.159 118.245 120.300 0.174 0.000 2.615 5 Y HA 0.665 5.215 4.550 -0.000 0.000 0.341 5 Y C -1.204 174.750 175.900 0.090 0.000 1.089 5 Y CA -1.601 56.569 58.100 0.115 0.000 1.049 5 Y CB 0.998 39.523 38.460 0.109 0.000 1.296 5 Y HN -0.367 nan 8.280 nan 0.000 0.470 6 D N 1.685 122.143 120.400 0.096 0.000 2.181 6 D HA 0.239 4.879 4.640 -0.000 0.000 0.248 6 D C -0.799 175.558 176.300 0.095 0.000 1.020 6 D CA -0.416 53.579 54.000 -0.008 0.000 0.891 6 D CB 2.238 43.058 40.800 0.034 0.000 1.187 6 D HN 0.657 nan 8.370 nan 0.000 0.443 7 L N 2.835 124.060 121.223 0.003 0.000 2.385 7 L HA 0.125 4.465 4.340 -0.000 0.000 0.281 7 L C -0.026 176.906 176.870 0.103 0.000 1.106 7 L CA -0.025 54.874 54.840 0.099 0.000 0.856 7 L CB -0.058 42.052 42.059 0.086 0.000 1.186 7 L HN 0.102 nan 8.230 nan 0.000 0.453 8 R N 4.029 124.604 120.500 0.126 0.000 2.254 8 R HA 0.256 4.596 4.340 -0.000 0.000 0.318 8 R C -0.549 175.815 176.300 0.107 0.000 1.031 8 R CA -0.274 55.888 56.100 0.102 0.000 0.905 8 R CB 0.983 31.341 30.300 0.095 0.000 1.050 8 R HN 0.613 nan 8.270 nan 0.000 0.456 9 C N 2.747 122.113 119.300 0.110 0.000 3.290 9 C HA 0.329 4.789 4.460 -0.000 0.000 0.206 9 C C 1.355 176.457 174.990 0.185 0.000 1.639 9 C CA -0.239 58.872 59.018 0.155 0.000 1.408 9 C CB -0.452 27.365 27.740 0.128 0.000 2.197 9 C HN 1.094 nan 8.230 nan 0.000 0.508 10 G N 3.094 111.977 108.800 0.138 0.000 2.677 10 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.321 10 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.321 10 G C 1.005 175.896 174.900 -0.016 0.000 1.181 10 G CA 1.105 46.262 45.100 0.095 0.000 0.965 10 G HN 0.636 nan 8.290 nan 0.000 0.548 11 E N -0.157 119.958 120.200 -0.142 0.000 2.208 11 E HA 0.157 4.507 4.350 -0.000 0.000 0.193 11 E C 0.710 177.033 176.600 -0.461 0.000 0.988 11 E CA 0.966 57.139 56.400 -0.378 0.000 0.828 11 E CB -0.059 29.289 29.700 -0.587 0.000 0.763 11 E HN 0.642 nan 8.360 nan 0.000 0.478 12 Y N 0.675 120.934 120.300 -0.068 0.000 2.496 12 Y HA 0.497 5.047 4.550 -0.000 0.000 0.331 12 Y C 0.050 175.922 175.900 -0.047 0.000 1.140 12 Y CA -1.041 57.008 58.100 -0.085 0.000 1.166 12 Y CB 2.057 40.413 38.460 -0.173 0.000 1.249 12 Y HN -0.304 nan 8.280 nan 0.000 0.479 13 T N 3.426 118.055 114.554 0.125 0.000 2.928 13 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 13 T C -0.980 173.744 174.700 0.039 0.000 1.000 13 T CA -0.723 61.418 62.100 0.069 0.000 0.989 13 T CB 0.530 69.425 68.868 0.045 0.000 1.005 13 T HN 0.384 nan 8.240 nan 0.000 0.442 14 L N 3.790 125.025 121.223 0.020 0.000 2.276 14 L HA 0.473 4.813 4.340 -0.000 0.000 0.286 14 L C 0.540 177.354 176.870 -0.093 0.000 1.024 14 L CA -0.997 53.821 54.840 -0.037 0.000 0.826 14 L CB 0.794 42.853 42.059 -0.000 0.000 1.211 14 L HN 0.526 nan 8.230 nan 0.000 0.422 15 N N 3.719 122.349 118.700 -0.116 0.000 2.497 15 N HA 0.115 4.855 4.740 -0.000 0.000 0.268 15 N C 0.350 175.731 175.510 -0.215 0.000 1.171 15 N CA 0.049 53.017 53.050 -0.136 0.000 0.948 15 N CB 1.433 39.862 38.487 -0.096 0.000 1.069 15 N HN 0.617 nan 8.380 nan 0.000 0.460 16 L N 2.866 123.941 121.223 -0.247 0.000 2.607 16 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 16 L C 1.164 177.969 176.870 -0.109 0.000 1.123 16 L CA -0.016 54.615 54.840 -0.348 0.000 0.890 16 L CB -0.042 41.603 42.059 -0.691 0.000 1.103 16 L HN 0.504 nan 8.230 nan 0.000 0.468 17 N N -0.737 117.936 118.700 -0.045 0.000 2.460 17 N HA -0.054 4.686 4.740 -0.000 0.000 0.193 17 N C 1.506 176.997 175.510 -0.032 0.000 1.080 17 N CA 0.233 53.297 53.050 0.024 0.000 0.869 17 N CB 0.480 38.990 38.487 0.037 0.000 1.201 17 N HN 0.263 nan 8.380 nan 0.000 0.457 18 E N 1.316 121.476 120.200 -0.068 0.000 2.058 18 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 18 E C -0.013 176.540 176.600 -0.079 0.000 0.997 18 E CA 1.233 57.590 56.400 -0.071 0.000 0.801 18 E CB 0.245 29.891 29.700 -0.090 0.000 0.746 18 E HN 0.354 nan 8.360 nan 0.000 0.450 19 K N -1.607 118.719 120.400 -0.123 0.000 2.607 19 K HA 0.254 4.574 4.320 -0.000 0.000 0.287 19 K C -1.260 175.244 176.600 -0.161 0.000 0.996 19 K CA -0.733 55.485 56.287 -0.115 0.000 0.876 19 K CB 1.231 33.668 32.500 -0.105 0.000 1.496 19 K HN -0.286 nan 8.250 nan 0.000 0.415 20 T N 2.376 116.869 114.554 -0.102 0.000 2.817 20 T HA 0.160 4.510 4.350 -0.000 0.000 0.295 20 T C 0.143 174.787 174.700 -0.093 0.000 0.958 20 T CA -0.191 61.843 62.100 -0.109 0.000 1.157 20 T CB -0.204 68.646 68.868 -0.029 0.000 0.898 20 T HN 0.277 nan 8.240 nan 0.000 0.536 21 L N 4.707 125.812 121.223 -0.196 0.000 2.305 21 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 21 L C 0.271 177.286 176.870 0.241 0.000 1.085 21 L CA -0.707 54.102 54.840 -0.052 0.000 0.813 21 L CB 0.499 42.417 42.059 -0.235 0.000 1.157 21 L HN 0.422 nan 8.230 nan 0.000 0.436 22 I N 4.533 125.382 120.570 0.466 0.000 2.315 22 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 22 I C 0.047 176.235 176.117 0.119 0.000 1.006 22 I CA -0.175 61.233 61.300 0.181 0.000 1.265 22 I CB 1.341 39.349 38.000 0.014 0.000 1.387 22 I HN 0.717 nan 8.210 nan 0.000 0.475 23 M N 5.760 125.415 119.600 0.091 0.000 2.061 23 M HA 0.500 4.980 4.480 -0.000 0.000 0.346 23 M C 0.125 176.404 176.300 -0.035 0.000 1.112 23 M CA -0.382 54.935 55.300 0.028 0.000 1.021 23 M CB 1.081 33.691 32.600 0.018 0.000 1.530 23 M HN 0.699 nan 8.290 nan 0.000 0.437 24 G N 6.037 114.792 108.800 -0.074 0.000 2.355 24 G HA2 0.465 4.425 3.960 -0.000 0.000 0.276 24 G HA3 0.465 4.425 3.960 -0.000 0.000 0.276 24 G C -0.377 174.452 174.900 -0.118 0.000 1.198 24 G CA -0.687 44.346 45.100 -0.111 0.000 0.876 24 G HN 0.849 nan 8.290 nan 0.000 0.478 25 I N 2.795 123.286 120.570 -0.131 0.000 2.308 25 I HA 0.067 4.237 4.170 -0.000 0.000 0.293 25 I C 0.127 176.253 176.117 0.015 0.000 1.078 25 I CA -0.586 60.641 61.300 -0.122 0.000 1.292 25 I CB 0.975 38.765 38.000 -0.350 0.000 1.423 25 I HN 0.199 nan 8.210 nan 0.000 0.493 26 L N 8.314 129.544 121.223 0.012 0.000 2.477 26 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 26 L C 0.200 177.185 176.870 0.192 0.000 1.157 26 L CA 0.111 55.023 54.840 0.120 0.000 0.889 26 L CB 0.015 42.097 42.059 0.040 0.000 1.158 26 L HN 0.606 nan 8.230 nan 0.000 0.473 27 N N 3.888 122.768 118.700 0.301 0.000 2.497 27 N HA 0.151 4.891 4.740 -0.000 0.000 0.271 27 N C -0.182 175.371 175.510 0.072 0.000 1.142 27 N CA -0.566 52.552 53.050 0.113 0.000 0.965 27 N CB 1.369 39.848 38.487 -0.014 0.000 1.077 27 N HN 0.310 nan 8.380 nan 0.000 0.462 28 V N 0.762 120.704 119.914 0.046 0.000 2.988 28 V HA 0.103 4.223 4.120 -0.000 0.000 0.356 28 V C -0.091 176.010 176.094 0.013 0.000 1.380 28 V CA -0.340 61.978 62.300 0.029 0.000 1.184 28 V CB -0.755 31.086 31.823 0.030 0.000 1.204 28 V HN 0.826 nan 8.190 nan 0.000 0.530 29 T N 4.291 118.848 114.554 0.004 0.000 2.596 29 T HA 0.010 4.360 4.350 -0.000 0.000 0.252 29 T C -2.084 172.614 174.700 -0.003 0.000 1.033 29 T CA -0.042 62.057 62.100 -0.003 0.000 1.215 29 T CB -0.072 68.787 68.868 -0.015 0.000 1.011 29 T HN 0.308 nan 8.240 nan 0.000 0.498 30 P HA 0.374 nan 4.420 nan 0.000 0.279 30 P C -0.443 176.858 177.300 0.002 0.000 1.252 30 P CA -0.794 62.307 63.100 0.001 0.000 0.811 30 P CB 0.676 32.379 31.700 0.004 0.000 1.035 31 D N 0.126 120.528 120.400 0.004 0.000 2.382 31 D HA 0.076 4.716 4.640 -0.000 0.000 0.245 31 D C 1.144 177.449 176.300 0.009 0.000 1.120 31 D CA 0.214 54.219 54.000 0.008 0.000 0.890 31 D CB 0.523 41.332 40.800 0.015 0.000 1.201 31 D HN 0.174 nan 8.370 nan 0.000 0.433 32 S N 0.706 116.412 115.700 0.009 0.000 2.406 32 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 32 S C 2.193 176.799 174.600 0.010 0.000 1.020 32 S CA 0.914 59.119 58.200 0.009 0.000 0.965 32 S CB -0.398 62.806 63.200 0.008 0.000 0.798 32 S HN 0.625 nan 8.310 nan 0.000 0.488 33 F N 2.203 122.161 119.950 0.012 0.000 2.186 33 F HA 0.116 4.643 4.527 -0.000 0.000 0.299 33 F C 1.735 177.542 175.800 0.013 0.000 1.090 33 F CA 0.827 58.834 58.000 0.013 0.000 1.307 33 F CB -1.080 37.930 39.000 0.017 0.000 1.019 33 F HN 0.462 nan 8.300 nan 0.000 0.489 38 S N -0.600 115.116 115.700 0.026 0.000 2.632 38 S HA 0.355 4.825 4.470 -0.000 0.000 0.267 38 S C 1.052 175.691 174.600 0.066 0.000 1.276 38 S CA -0.439 57.795 58.200 0.057 0.000 0.998 38 S CB 0.983 64.213 63.200 0.051 0.000 0.953 38 S HN 0.431 nan 8.310 nan 0.000 0.547 39 Y N 2.654 122.957 120.300 0.004 0.000 2.181 39 Y HA -0.150 4.399 4.550 -0.000 0.000 0.288 39 Y C 2.040 177.944 175.900 0.007 0.000 1.146 39 Y CA 1.886 59.990 58.100 0.006 0.000 1.164 39 Y CB -0.185 38.278 38.460 0.005 0.000 0.982 39 Y HN 0.630 nan 8.280 nan 0.000 0.515 40 N N 0.531 119.255 118.700 0.039 0.000 2.142 40 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 40 N C 1.675 177.121 175.510 -0.107 0.000 1.023 40 N CA 1.857 54.884 53.050 -0.038 0.000 0.852 40 N CB -0.277 38.243 38.487 0.055 0.000 0.998 40 N HN 0.746 nan 8.380 nan 0.000 0.424 41 E N 0.486 120.645 120.200 -0.068 0.000 2.076 41 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 41 E C 1.966 178.516 176.600 -0.084 0.000 0.979 41 E CA 0.769 57.134 56.400 -0.058 0.000 0.807 41 E CB -0.384 29.300 29.700 -0.025 0.000 0.761 41 E HN -0.039 nan 8.360 nan 0.000 0.454 42 V N 2.601 122.451 119.914 -0.107 0.000 2.427 42 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 42 V C 2.324 178.315 176.094 -0.172 0.000 1.051 42 V CA 2.142 64.374 62.300 -0.112 0.000 1.048 42 V CB -0.667 31.104 31.823 -0.087 0.000 0.666 42 V HN 0.402 nan 8.190 nan 0.000 0.456 43 D N 0.575 120.780 120.400 -0.325 0.000 2.144 43 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 43 D C 2.104 178.297 176.300 -0.179 0.000 0.978 43 D CA 1.487 55.270 54.000 -0.361 0.000 0.833 43 D CB 0.278 40.625 40.800 -0.755 0.000 0.961 43 D HN 0.413 nan 8.370 nan 0.000 0.470 44 A N 0.835 123.572 122.820 -0.140 0.000 2.014 44 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 44 A C 2.347 179.925 177.584 -0.011 0.000 1.163 44 A CA 1.592 53.590 52.037 -0.064 0.000 0.652 44 A CB -0.461 18.505 19.000 -0.058 0.000 0.808 44 A HN 0.335 nan 8.150 nan 0.000 0.449 45 A N -0.391 122.417 122.820 -0.019 0.000 1.855 45 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 45 A C 2.170 179.767 177.584 0.022 0.000 1.191 45 A CA 1.685 53.736 52.037 0.024 0.000 0.613 45 A CB -1.030 17.969 19.000 -0.002 0.000 0.829 45 A HN 0.372 nan 8.150 nan 0.000 0.442 46 V N 0.139 120.041 119.914 -0.020 0.000 2.392 46 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 46 V C 2.677 178.769 176.094 -0.004 0.000 1.059 46 V CA 2.445 64.732 62.300 -0.020 0.000 1.051 46 V CB -0.828 30.973 31.823 -0.038 0.000 0.658 46 V HN 0.669 nan 8.190 nan 0.000 0.455 47 R N -1.028 119.477 120.500 0.007 0.000 2.073 47 R HA -0.148 4.192 4.340 -0.000 0.000 0.229 47 R C 2.466 178.811 176.300 0.076 0.000 1.120 47 R CA 1.519 57.634 56.100 0.025 0.000 0.967 47 R CB -0.417 29.891 30.300 0.014 0.000 0.862 47 R HN 0.703 nan 8.270 nan 0.000 0.436 48 H N -0.554 118.499 119.070 -0.029 0.000 2.357 48 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 48 H C 1.709 177.022 175.328 -0.024 0.000 1.082 48 H CA 1.265 57.300 56.048 -0.021 0.000 1.342 48 H CB 0.160 29.912 29.762 -0.016 0.000 1.389 48 H HN 0.393 nan 8.280 nan 0.000 0.511 49 A N 1.090 123.855 122.820 -0.092 0.000 1.933 49 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 49 A C 2.348 179.862 177.584 -0.117 0.000 1.175 49 A CA 1.466 53.409 52.037 -0.156 0.000 0.628 49 A CB -0.318 18.630 19.000 -0.087 0.000 0.814 49 A HN 0.374 nan 8.150 nan 0.000 0.444 50 K N -0.581 119.783 120.400 -0.059 0.000 2.026 50 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 50 K C 2.174 178.747 176.600 -0.045 0.000 1.048 50 K CA 1.527 57.789 56.287 -0.041 0.000 0.929 50 K CB -0.135 32.357 32.500 -0.014 0.000 0.713 50 K HN 0.706 nan 8.250 nan 0.000 0.439 51 E N 0.800 120.984 120.200 -0.028 0.000 2.058 51 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 51 E C 2.000 178.564 176.600 -0.060 0.000 0.997 51 E CA 1.359 57.751 56.400 -0.013 0.000 0.801 51 E CB 0.006 29.742 29.700 0.059 0.000 0.746 51 E HN 0.236 nan 8.360 nan 0.000 0.450 52 M N 0.383 119.900 119.600 -0.137 0.000 2.117 52 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 52 M C 2.638 178.852 176.300 -0.144 0.000 1.065 52 M CA 1.355 56.553 55.300 -0.168 0.000 1.114 52 M CB -0.354 32.078 32.600 -0.281 0.000 1.361 52 M HN 0.091 nan 8.290 nan 0.000 0.408 53 R N 1.031 121.452 120.500 -0.132 0.000 2.083 53 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 53 R C 1.192 177.435 176.300 -0.095 0.000 1.137 53 R CA 2.230 58.260 56.100 -0.118 0.000 0.951 53 R CB -0.677 29.565 30.300 -0.095 0.000 0.851 53 R HN 0.303 nan 8.270 nan 0.000 0.434 54 D N 0.884 121.243 120.400 -0.068 0.000 2.182 54 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 54 D C 1.338 177.607 176.300 -0.053 0.000 0.986 54 D CA 1.631 55.602 54.000 -0.048 0.000 0.847 54 D CB -0.107 40.676 40.800 -0.029 0.000 0.942 54 D HN 0.660 nan 8.370 nan 0.000 0.467 55 E N -1.006 119.155 120.200 -0.065 0.000 2.444 55 E HA 0.303 4.653 4.350 -0.000 0.000 0.191 55 E C 0.853 177.398 176.600 -0.091 0.000 1.041 55 E CA 0.385 56.749 56.400 -0.060 0.000 0.883 55 E CB 0.492 30.170 29.700 -0.037 0.000 1.024 55 E HN 0.154 nan 8.360 nan 0.000 0.470 56 G N 0.729 109.442 108.800 -0.144 0.000 2.164 56 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.154 56 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.154 56 G C 0.284 174.910 174.900 -0.456 0.000 1.014 56 G CA -0.312 44.648 45.100 -0.234 0.000 0.683 56 G HN 0.542 nan 8.290 nan 0.000 0.500 57 A N -0.393 122.221 122.820 -0.343 0.000 2.407 57 A HA 0.699 5.019 4.320 -0.000 0.000 0.248 57 A C 0.694 178.022 177.584 -0.427 0.000 1.082 57 A CA 0.845 52.677 52.037 -0.342 0.000 0.785 57 A CB 0.296 19.176 19.000 -0.200 0.000 1.020 57 A HN 0.575 nan 8.150 nan 0.000 0.489 58 H N 0.569 119.606 119.070 -0.056 0.000 2.729 58 H HA 0.404 4.960 4.556 -0.000 0.000 0.263 58 H C -0.420 174.850 175.328 -0.097 0.000 0.961 58 H CA 0.345 56.352 56.048 -0.069 0.000 1.217 58 H CB 0.443 30.184 29.762 -0.034 0.000 1.447 58 H HN 0.533 nan 8.280 nan 0.000 0.496 59 I N 1.264 121.842 120.570 0.013 0.000 2.722 59 I HA 0.214 4.384 4.170 -0.000 0.000 0.295 59 I C -1.146 174.929 176.117 -0.069 0.000 1.161 59 I CA -1.010 60.267 61.300 -0.038 0.000 1.032 59 I CB 3.159 41.164 38.000 0.008 0.000 1.244 59 I HN -0.063 nan 8.210 nan 0.000 0.421 60 I N 3.077 123.598 120.570 -0.081 0.000 2.321 60 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 60 I C -0.456 175.628 176.117 -0.055 0.000 0.998 60 I CA -0.189 61.062 61.300 -0.082 0.000 1.227 60 I CB 1.052 39.000 38.000 -0.086 0.000 1.368 60 I HN 0.561 nan 8.210 nan 0.000 0.466 61 D N 7.447 127.811 120.400 -0.061 0.000 2.313 61 D HA 0.448 5.088 4.640 -0.000 0.000 0.239 61 D C -0.502 175.778 176.300 -0.034 0.000 1.142 61 D CA -0.116 53.855 54.000 -0.049 0.000 0.847 61 D CB 0.681 41.445 40.800 -0.060 0.000 1.082 61 D HN 0.320 nan 8.370 nan 0.000 0.480 62 I N 3.441 123.996 120.570 -0.025 0.000 2.382 62 I HA 0.458 4.628 4.170 -0.000 0.000 0.286 62 I C 0.812 176.922 176.117 -0.012 0.000 1.002 62 I CA -0.956 60.336 61.300 -0.014 0.000 1.135 62 I CB 1.909 39.900 38.000 -0.015 0.000 1.288 62 I HN 0.343 nan 8.210 nan 0.000 0.448 63 G N 3.674 112.475 108.800 0.002 0.000 2.434 63 G HA2 0.635 4.595 3.960 -0.000 0.000 0.330 63 G HA3 0.635 4.595 3.960 -0.000 0.000 0.330 63 G C 0.008 174.910 174.900 0.003 0.000 1.155 63 G CA -0.542 44.562 45.100 0.007 0.000 0.917 63 G HN 0.686 nan 8.290 nan 0.000 0.493 76 V N 2.229 122.124 119.914 -0.031 0.000 2.343 76 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 76 V C 2.400 178.468 176.094 -0.043 0.000 1.051 76 V CA 2.298 64.569 62.300 -0.049 0.000 1.036 76 V CB -0.524 31.269 31.823 -0.051 0.000 0.654 76 V HN 0.857 nan 8.190 nan 0.000 0.451 77 E N 0.710 120.891 120.200 -0.031 0.000 2.106 77 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 77 E C 2.449 179.034 176.600 -0.024 0.000 0.984 77 E CA 1.566 57.951 56.400 -0.027 0.000 0.806 77 E CB -0.495 29.193 29.700 -0.019 0.000 0.750 77 E HN 0.770 nan 8.360 nan 0.000 0.458 78 E N 0.936 121.123 120.200 -0.021 0.000 2.152 78 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 78 E C 1.880 178.467 176.600 -0.021 0.000 0.983 78 E CA 1.370 57.760 56.400 -0.017 0.000 0.818 78 E CB -0.687 29.007 29.700 -0.010 0.000 0.758 78 E HN 0.460 nan 8.360 nan 0.000 0.467 79 E N -0.351 119.830 120.200 -0.030 0.000 2.077 79 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 79 E C 2.145 178.720 176.600 -0.042 0.000 0.989 79 E CA 1.291 57.667 56.400 -0.039 0.000 0.800 79 E CB -0.233 29.430 29.700 -0.061 0.000 0.746 79 E HN 0.620 nan 8.360 nan 0.000 0.452 80 I N 0.703 121.246 120.570 -0.045 0.000 2.252 80 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 80 I C 2.362 178.459 176.117 -0.034 0.000 1.102 80 I CA 1.167 62.440 61.300 -0.045 0.000 1.385 80 I CB -0.124 37.848 38.000 -0.047 0.000 1.064 80 I HN 0.006 nan 8.210 nan 0.000 0.414 81 K N 0.197 120.582 120.400 -0.026 0.000 2.152 81 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 81 K C 2.246 178.837 176.600 -0.015 0.000 1.048 81 K CA 1.219 57.496 56.287 -0.018 0.000 0.933 81 K CB -0.150 32.342 32.500 -0.013 0.000 0.721 81 K HN 0.235 nan 8.250 nan 0.000 0.447 82 R N 0.146 120.636 120.500 -0.017 0.000 2.080 82 R HA 0.005 4.345 4.340 -0.000 0.000 0.222 82 R C 2.057 178.347 176.300 -0.017 0.000 1.107 82 R CA 0.674 56.765 56.100 -0.014 0.000 0.980 82 R CB 0.079 30.373 30.300 -0.011 0.000 0.879 82 R HN 0.028 nan 8.270 nan 0.000 0.439 83 V N 0.087 119.986 119.914 -0.025 0.000 2.725 83 V HA -0.070 4.050 4.120 -0.000 0.000 0.247 83 V C 2.032 178.106 176.094 -0.032 0.000 1.058 83 V CA 0.833 63.116 62.300 -0.028 0.000 1.080 83 V CB 0.501 32.303 31.823 -0.035 0.000 0.713 83 V HN 0.163 nan 8.190 nan 0.000 0.465 84 V N 1.240 121.133 119.914 -0.035 0.000 2.255 84 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 84 V C 0.089 176.166 176.094 -0.027 0.000 1.051 84 V CA 2.947 65.225 62.300 -0.037 0.000 1.018 84 V CB -1.697 30.103 31.823 -0.038 0.000 0.641 84 V HN 0.509 nan 8.190 nan 0.000 0.445 85 P HA -0.165 nan 4.420 nan 0.000 0.215 85 P C 1.931 179.222 177.300 -0.015 0.000 1.153 85 P CA 1.690 64.782 63.100 -0.013 0.000 0.853 85 P CB -0.130 31.565 31.700 -0.008 0.000 0.788 86 M N -1.871 117.718 119.600 -0.018 0.000 2.159 86 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 86 M C 2.084 178.375 176.300 -0.015 0.000 1.063 86 M CA 1.705 56.994 55.300 -0.018 0.000 1.110 86 M CB -0.830 31.760 32.600 -0.016 0.000 1.374 86 M HN -0.079 nan 8.290 nan 0.000 0.411 87 I N 0.178 120.736 120.570 -0.020 0.000 2.252 87 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 87 I C 2.529 178.639 176.117 -0.012 0.000 1.102 87 I CA 1.370 62.658 61.300 -0.020 0.000 1.385 87 I CB -0.404 37.572 38.000 -0.040 0.000 1.064 87 I HN 0.346 nan 8.210 nan 0.000 0.414 88 Q N 0.512 120.304 119.800 -0.014 0.000 2.112 88 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 88 Q C 2.412 178.416 176.000 0.007 0.000 0.987 88 Q CA 1.989 57.789 55.803 -0.005 0.000 0.858 88 Q CB -0.328 28.407 28.738 -0.006 0.000 0.905 88 Q HN 0.618 nan 8.270 nan 0.000 0.420 89 A N -0.016 122.805 122.820 0.002 0.000 1.898 89 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 89 A C 2.287 179.876 177.584 0.008 0.000 1.183 89 A CA 0.929 52.968 52.037 0.004 0.000 0.622 89 A CB -0.361 18.633 19.000 -0.010 0.000 0.824 89 A HN 0.192 nan 8.150 nan 0.000 0.444 90 V N 0.369 120.286 119.914 0.005 0.000 2.379 90 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 90 V C 2.931 179.046 176.094 0.035 0.000 1.044 90 V CA 2.186 64.491 62.300 0.008 0.000 1.036 90 V CB -0.832 30.989 31.823 -0.003 0.000 0.664 90 V HN 0.758 nan 8.190 nan 0.000 0.453 91 S N 0.132 115.863 115.700 0.053 0.000 2.374 91 S HA -0.345 4.125 4.470 -0.000 0.000 0.227 91 S C 2.130 176.795 174.600 0.108 0.000 1.037 91 S CA 2.339 60.602 58.200 0.106 0.000 1.024 91 S CB -0.376 62.870 63.200 0.077 0.000 0.861 91 S HN 0.607 nan 8.310 nan 0.000 0.456 92 K N 0.301 120.741 120.400 0.066 0.000 2.062 92 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 92 K C 2.115 178.750 176.600 0.057 0.000 1.051 92 K CA 1.531 57.854 56.287 0.060 0.000 0.941 92 K CB -0.134 32.390 32.500 0.040 0.000 0.719 92 K HN 0.561 nan 8.250 nan 0.000 0.440 93 E N -0.279 119.946 120.200 0.042 0.000 2.400 93 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 93 E C -0.560 176.055 176.600 0.026 0.000 1.012 93 E CA 0.058 56.476 56.400 0.031 0.000 0.875 93 E CB 1.096 30.807 29.700 0.019 0.000 0.859 93 E HN -0.031 nan 8.360 nan 0.000 0.498 94 V N 2.621 122.551 119.914 0.026 0.000 2.409 94 V HA 0.162 4.281 4.120 -0.000 0.000 0.290 94 V C -0.237 175.863 176.094 0.011 0.000 1.017 94 V CA -0.921 61.380 62.300 0.002 0.000 0.841 94 V CB 1.580 33.383 31.823 -0.032 0.000 1.003 94 V HN -0.027 nan 8.190 nan 0.000 0.426 95 K N 6.085 126.499 120.400 0.023 0.000 2.243 95 K HA 0.484 4.804 4.320 -0.000 0.000 0.232 95 K C -0.786 175.652 176.600 -0.271 0.000 1.237 95 K CA 0.291 56.623 56.287 0.074 0.000 1.161 95 K CB -0.073 32.529 32.500 0.171 0.000 1.505 95 K HN 0.537 nan 8.250 nan 0.000 0.271 96 L N 1.652 122.544 121.223 -0.550 0.000 2.465 96 L HA 0.384 4.724 4.340 -0.000 0.000 0.257 96 L C -2.575 173.769 176.870 -0.876 0.000 0.988 96 L CA -2.364 52.005 54.840 -0.784 0.000 0.827 96 L CB 2.956 44.810 42.059 -0.340 0.000 1.397 96 L HN 0.088 nan 8.230 nan 0.000 0.410 97 P HA 0.241 nan 4.420 nan 0.000 0.271 97 P C -1.001 176.273 177.300 -0.043 0.000 1.216 97 P CA 0.187 63.006 63.100 -0.469 0.000 0.776 97 P CB 0.534 32.068 31.700 -0.278 0.000 0.881 98 I N 1.717 122.477 120.570 0.316 0.000 2.378 98 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 98 I C 0.465 176.647 176.117 0.108 0.000 0.992 98 I CA -0.517 60.874 61.300 0.151 0.000 1.154 98 I CB 1.550 39.625 38.000 0.125 0.000 1.315 98 I HN 0.310 nan 8.210 nan 0.000 0.448 99 S N 6.404 122.117 115.700 0.022 0.000 2.541 99 S HA 0.608 5.078 4.470 -0.000 0.000 0.283 99 S C -0.591 173.994 174.600 -0.026 0.000 1.196 99 S CA -0.742 57.450 58.200 -0.012 0.000 1.062 99 S CB 1.977 65.146 63.200 -0.053 0.000 1.009 99 S HN 0.478 nan 8.310 nan 0.000 0.502 100 I N 1.863 122.410 120.570 -0.037 0.000 2.331 100 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 100 I C -0.542 175.551 176.117 -0.041 0.000 0.998 100 I CA -0.534 60.740 61.300 -0.044 0.000 1.267 100 I CB 1.098 39.061 38.000 -0.061 0.000 1.386 100 I HN 0.768 nan 8.210 nan 0.000 0.476 101 D N 5.811 126.192 120.400 -0.031 0.000 2.558 101 D HA 0.217 4.857 4.640 -0.000 0.000 0.221 101 D C -0.659 175.634 176.300 -0.011 0.000 1.143 101 D CA 0.242 54.232 54.000 -0.016 0.000 1.010 101 D CB -0.033 40.766 40.800 -0.002 0.000 1.068 101 D HN 0.591 nan 8.370 nan 0.000 0.511 102 T N 1.577 116.118 114.554 -0.020 0.000 2.896 102 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 102 T C 0.122 174.837 174.700 0.025 0.000 1.108 102 T CA -0.686 61.380 62.100 -0.058 0.000 1.004 102 T CB 0.655 69.450 68.868 -0.123 0.000 1.159 102 T HN 0.238 nan 8.240 nan 0.000 0.499 103 Y N 0.885 121.222 120.300 0.062 0.000 2.467 103 Y HA 0.580 5.130 4.550 -0.000 0.000 0.250 103 Y C 0.355 176.278 175.900 0.039 0.000 1.155 103 Y CA -0.735 57.418 58.100 0.088 0.000 1.249 103 Y CB -0.078 38.524 38.460 0.236 0.000 1.146 103 Y HN 0.240 nan 8.280 nan 0.000 0.524 104 K N 0.990 121.242 120.400 -0.247 0.000 2.156 104 K HA 0.604 4.924 4.320 -0.000 0.000 0.271 104 K C 0.742 177.296 176.600 -0.077 0.000 0.995 104 K CA 0.118 56.303 56.287 -0.169 0.000 0.890 104 K CB 1.819 34.152 32.500 -0.278 0.000 1.073 104 K HN 0.209 nan 8.250 nan 0.000 0.454 105 A N 2.377 125.178 122.820 -0.031 0.000 1.873 105 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 105 A C 2.084 179.649 177.584 -0.031 0.000 1.186 105 A CA 1.533 53.561 52.037 -0.014 0.000 0.616 105 A CB -0.330 18.673 19.000 0.005 0.000 0.823 105 A HN 0.846 nan 8.150 nan 0.000 0.442 106 E N 0.106 120.281 120.200 -0.041 0.000 2.110 106 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 106 E C 1.815 178.374 176.600 -0.067 0.000 0.988 106 E CA 1.574 57.946 56.400 -0.046 0.000 0.804 106 E CB -0.425 29.250 29.700 -0.043 0.000 0.745 106 E HN 0.266 nan 8.360 nan 0.000 0.458 107 V N 0.773 120.636 119.914 -0.085 0.000 2.343 107 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 107 V C 2.384 178.418 176.094 -0.099 0.000 1.051 107 V CA 1.821 64.063 62.300 -0.097 0.000 1.036 107 V CB -1.051 30.698 31.823 -0.124 0.000 0.654 107 V HN 0.432 nan 8.190 nan 0.000 0.451 108 A N -0.211 122.553 122.820 -0.093 0.000 1.898 108 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 108 A C 2.348 179.839 177.584 -0.154 0.000 1.181 108 A CA 2.070 54.048 52.037 -0.099 0.000 0.620 108 A CB -0.501 18.462 19.000 -0.061 0.000 0.819 108 A HN 0.491 nan 8.150 nan 0.000 0.442 109 K N -0.659 119.661 120.400 -0.133 0.000 1.987 109 K HA -0.254 4.066 4.320 -0.000 0.000 0.216 109 K C 2.201 178.650 176.600 -0.253 0.000 1.051 109 K CA 1.897 58.066 56.287 -0.198 0.000 0.942 109 K CB -0.302 32.166 32.500 -0.053 0.000 0.722 109 K HN 0.457 nan 8.250 nan 0.000 0.444 110 Q N -0.146 119.565 119.800 -0.148 0.000 2.112 110 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 110 Q C 2.107 178.020 176.000 -0.146 0.000 0.987 110 Q CA 1.784 57.512 55.803 -0.125 0.000 0.858 110 Q CB -0.485 28.203 28.738 -0.084 0.000 0.905 110 Q HN 0.483 nan 8.270 nan 0.000 0.420 111 A N 0.596 123.325 122.820 -0.152 0.000 1.898 111 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 111 A C 2.193 179.668 177.584 -0.183 0.000 1.181 111 A CA 1.080 53.033 52.037 -0.140 0.000 0.620 111 A CB -0.575 18.356 19.000 -0.115 0.000 0.819 111 A HN 0.304 nan 8.150 nan 0.000 0.442 112 I N -0.412 119.998 120.570 -0.266 0.000 2.315 112 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 112 I C 2.327 178.266 176.117 -0.297 0.000 1.117 112 I CA 0.982 62.089 61.300 -0.322 0.000 1.404 112 I CB -0.263 37.451 38.000 -0.476 0.000 1.071 112 I HN 0.273 nan 8.210 nan 0.000 0.419 113 E N 0.946 120.959 120.200 -0.311 0.000 2.153 113 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 113 E C 2.241 178.778 176.600 -0.105 0.000 0.988 113 E CA 1.463 57.762 56.400 -0.168 0.000 0.811 113 E CB -0.128 29.493 29.700 -0.132 0.000 0.746 113 E HN 0.522 nan 8.360 nan 0.000 0.466 114 A N -0.404 122.347 122.820 -0.116 0.000 2.123 114 A HA 0.241 4.561 4.320 -0.000 0.000 0.214 114 A C 1.716 179.248 177.584 -0.087 0.000 1.152 114 A CA 1.309 53.297 52.037 -0.082 0.000 0.728 114 A CB 0.255 19.211 19.000 -0.073 0.000 0.814 114 A HN 0.319 nan 8.150 nan 0.000 0.464 115 G N -2.634 106.084 108.800 -0.137 0.000 2.370 115 G HA2 0.271 4.231 3.960 -0.000 0.000 0.174 115 G HA3 0.271 4.231 3.960 -0.000 0.000 0.174 115 G C 0.307 175.010 174.900 -0.329 0.000 1.002 115 G CA 0.005 44.995 45.100 -0.184 0.000 0.730 115 G HN 1.266 nan 8.290 nan 0.000 0.497 116 A N -0.163 122.506 122.820 -0.252 0.000 2.407 116 A HA 0.667 4.987 4.320 -0.000 0.000 0.248 116 A C 0.730 178.140 177.584 -0.290 0.000 1.082 116 A CA 0.881 52.790 52.037 -0.213 0.000 0.785 116 A CB 0.255 19.184 19.000 -0.117 0.000 1.020 116 A HN 0.517 nan 8.150 nan 0.000 0.489 117 H N 0.681 119.761 119.070 0.017 0.000 2.729 117 H HA 0.415 4.971 4.556 -0.000 0.000 0.263 117 H C -0.346 174.994 175.328 0.020 0.000 0.961 117 H CA 0.485 56.560 56.048 0.045 0.000 1.217 117 H CB 0.390 30.214 29.762 0.104 0.000 1.447 117 H HN 0.517 nan 8.280 nan 0.000 0.496 118 I N 0.938 121.564 120.570 0.093 0.000 2.686 118 I HA 0.261 4.431 4.170 -0.000 0.000 0.295 118 I C -1.001 175.105 176.117 -0.018 0.000 1.114 118 I CA -0.761 60.555 61.300 0.027 0.000 1.038 118 I CB 3.175 41.170 38.000 -0.007 0.000 1.238 118 I HN -0.069 nan 8.210 nan 0.000 0.420 119 I N 4.165 124.716 120.570 -0.031 0.000 2.359 119 I HA 0.287 4.457 4.170 -0.000 0.000 0.294 119 I C -0.294 175.787 176.117 -0.060 0.000 0.987 119 I CA -0.399 60.877 61.300 -0.040 0.000 1.225 119 I CB 1.359 39.344 38.000 -0.025 0.000 1.366 119 I HN 0.483 nan 8.210 nan 0.000 0.466 120 N N 4.875 123.540 118.700 -0.058 0.000 2.626 120 N HA 0.149 4.889 4.740 -0.000 0.000 0.242 120 N C -1.290 174.193 175.510 -0.045 0.000 1.005 120 N CA -0.406 52.600 53.050 -0.073 0.000 0.905 120 N CB 0.586 39.025 38.487 -0.080 0.000 1.128 120 N HN 0.409 nan 8.380 nan 0.000 0.512 121 D N 2.985 123.358 120.400 -0.045 0.000 2.373 121 D HA 0.149 4.789 4.640 -0.000 0.000 0.227 121 D C 1.457 177.716 176.300 -0.068 0.000 1.091 121 D CA -0.578 53.427 54.000 0.008 0.000 0.840 121 D CB 0.784 41.609 40.800 0.042 0.000 1.060 121 D HN 0.613 nan 8.370 nan 0.000 0.502 122 I N -0.043 120.470 120.570 -0.094 0.000 3.291 122 I HA 0.187 4.357 4.170 -0.000 0.000 0.279 122 I C 0.662 176.421 176.117 -0.597 0.000 1.294 122 I CA 0.101 61.142 61.300 -0.430 0.000 1.428 122 I CB -0.072 37.604 38.000 -0.540 0.000 1.070 122 I HN 0.225 nan 8.210 nan 0.000 0.478 123 W N 1.981 123.174 121.300 -0.179 0.000 2.818 123 W HA 0.498 5.158 4.660 -0.000 0.000 0.403 123 W C 1.488 177.928 176.519 -0.131 0.000 0.991 123 W CA -0.127 57.101 57.345 -0.195 0.000 1.925 123 W CB 0.642 29.961 29.460 -0.235 0.000 1.166 123 W HN 0.196 nan 8.180 nan 0.000 0.605 124 G N 1.786 110.606 108.800 0.033 0.000 2.396 124 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.288 124 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.288 124 G C 1.070 175.999 174.900 0.049 0.000 0.926 124 G CA 0.416 45.521 45.100 0.009 0.000 1.211 124 G HN 1.204 nan 8.290 nan 0.000 0.496 125 A N -1.674 121.190 122.820 0.073 0.000 3.153 125 A HA -0.280 4.040 4.320 -0.000 0.000 0.265 125 A C 1.844 179.463 177.584 0.059 0.000 1.212 125 A CA 2.541 54.614 52.037 0.060 0.000 1.018 125 A CB -1.665 17.353 19.000 0.029 0.000 1.130 125 A HN 0.891 nan 8.150 nan 0.000 0.873 126 K N -1.052 119.397 120.400 0.082 0.000 2.202 126 K HA 0.379 4.699 4.320 -0.000 0.000 0.201 126 K C 2.405 178.978 176.600 -0.045 0.000 1.051 126 K CA 0.851 57.162 56.287 0.040 0.000 0.977 126 K CB -0.130 32.417 32.500 0.079 0.000 0.792 126 K HN 0.707 nan 8.250 nan 0.000 0.469 127 A N 1.586 124.354 122.820 -0.087 0.000 1.898 127 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 127 A C 0.549 178.080 177.584 -0.088 0.000 1.181 127 A CA 1.192 53.057 52.037 -0.286 0.000 0.620 127 A CB 0.048 18.698 19.000 -0.584 0.000 0.819 127 A HN 0.202 nan 8.150 nan 0.000 0.442 128 E N -1.221 118.993 120.200 0.025 0.000 2.621 128 E HA 0.215 4.565 4.350 -0.000 0.000 0.263 128 E C -2.319 174.302 176.600 0.035 0.000 1.033 128 E CA -1.787 54.634 56.400 0.034 0.000 0.778 128 E CB 1.738 31.478 29.700 0.067 0.000 1.426 128 E HN 0.106 nan 8.360 nan 0.000 0.394 129 P HA -0.220 nan 4.420 nan 0.000 0.216 129 P C 0.869 178.184 177.300 0.025 0.000 1.150 129 P CA 1.229 64.342 63.100 0.021 0.000 0.843 129 P CB 0.261 31.967 31.700 0.011 0.000 0.787 130 K N -0.909 119.504 120.400 0.021 0.000 2.360 130 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 130 K C 2.013 178.634 176.600 0.034 0.000 1.046 130 K CA 0.711 57.013 56.287 0.024 0.000 0.940 130 K CB -0.666 31.843 32.500 0.015 0.000 0.748 130 K HN 0.225 nan 8.250 nan 0.000 0.465 131 I N 0.684 121.276 120.570 0.037 0.000 2.286 131 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 131 I C 2.160 178.305 176.117 0.047 0.000 1.115 131 I CA 1.016 62.340 61.300 0.041 0.000 1.392 131 I CB -0.064 37.963 38.000 0.046 0.000 1.065 131 I HN 0.144 nan 8.210 nan 0.000 0.418 132 A N -0.167 122.677 122.820 0.040 0.000 1.930 132 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 132 A C 2.210 179.825 177.584 0.051 0.000 1.175 132 A CA 1.827 53.886 52.037 0.036 0.000 0.627 132 A CB -0.607 18.408 19.000 0.025 0.000 0.815 132 A HN 0.558 nan 8.150 nan 0.000 0.443 133 E N -0.339 119.892 120.200 0.052 0.000 2.077 133 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 133 E C 1.894 178.556 176.600 0.102 0.000 0.989 133 E CA 1.324 57.761 56.400 0.062 0.000 0.800 133 E CB -0.120 29.606 29.700 0.044 0.000 0.746 133 E HN 0.337 nan 8.360 nan 0.000 0.452 134 V N 1.106 121.090 119.914 0.116 0.000 2.261 134 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 134 V C 2.397 178.650 176.094 0.265 0.000 1.047 134 V CA 1.885 64.310 62.300 0.209 0.000 1.015 134 V CB -0.897 31.014 31.823 0.146 0.000 0.642 134 V HN 0.441 nan 8.190 nan 0.000 0.446 135 A N 0.083 122.993 122.820 0.151 0.000 1.892 135 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 135 A C 2.436 180.095 177.584 0.125 0.000 1.188 135 A CA 2.608 54.720 52.037 0.124 0.000 0.631 135 A CB -0.960 18.077 19.000 0.060 0.000 0.822 135 A HN 0.619 nan 8.150 nan 0.000 0.447 136 A N -1.458 121.419 122.820 0.096 0.000 1.902 136 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 136 A C 2.190 179.798 177.584 0.041 0.000 1.181 136 A CA 1.869 53.941 52.037 0.058 0.000 0.623 136 A CB -0.924 18.103 19.000 0.045 0.000 0.818 136 A HN 0.770 nan 8.150 nan 0.000 0.443 137 H N -1.511 117.544 119.070 -0.024 0.000 2.276 137 H HA -0.147 4.409 4.556 -0.000 0.000 0.301 137 H C 1.755 176.962 175.328 -0.202 0.000 1.073 137 H CA 2.156 58.117 56.048 -0.145 0.000 1.311 137 H CB -0.366 29.240 29.762 -0.259 0.000 1.379 137 H HN 0.553 nan 8.280 nan 0.000 0.494 138 Y N 0.670 121.093 120.300 0.204 0.000 2.571 138 Y HA -0.038 4.512 4.550 0.000 0.000 0.294 138 Y C 0.812 176.724 175.900 0.019 0.000 1.141 138 Y CA 1.040 59.212 58.100 0.120 0.000 1.308 138 Y CB -0.115 38.417 38.460 0.120 0.000 1.002 138 Y HN 0.344 nan 8.280 nan 0.000 0.551 139 D N -0.455 120.009 120.400 0.107 0.000 2.835 139 D HA -0.148 4.492 4.640 -0.000 0.000 0.230 139 D C -0.791 175.557 176.300 0.080 0.000 1.130 139 D CA 0.628 54.658 54.000 0.049 0.000 0.738 139 D CB -1.084 39.712 40.800 -0.007 0.000 1.090 139 D HN 0.117 nan 8.370 nan 0.000 0.433 140 V N -3.261 116.716 119.914 0.105 0.000 2.713 140 V HA 0.863 4.983 4.120 -0.000 0.000 0.307 140 V C -2.134 173.995 176.094 0.058 0.000 1.052 140 V CA -1.913 60.442 62.300 0.092 0.000 0.967 140 V CB 1.526 33.403 31.823 0.091 0.000 1.019 140 V HN -0.048 nan 8.190 nan 0.000 0.459 141 P HA 0.394 nan 4.420 nan 0.000 0.268 141 P C -0.618 176.672 177.300 -0.016 0.000 1.205 141 P CA 0.160 63.271 63.100 0.017 0.000 0.771 141 P CB 0.566 32.277 31.700 0.017 0.000 0.858 142 I N 2.976 123.521 120.570 -0.042 0.000 2.498 142 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 142 I C -0.952 175.102 176.117 -0.105 0.000 1.032 142 I CA -1.257 60.006 61.300 -0.061 0.000 1.073 142 I CB 1.176 39.154 38.000 -0.037 0.000 1.251 142 I HN 0.151 nan 8.210 nan 0.000 0.426 143 I N 7.940 128.437 120.570 -0.122 0.000 2.325 143 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 143 I C -0.657 175.385 176.117 -0.124 0.000 1.019 143 I CA -0.379 60.830 61.300 -0.152 0.000 1.302 143 I CB 1.043 38.929 38.000 -0.190 0.000 1.401 143 I HN 0.382 nan 8.210 nan 0.000 0.485 144 L N 7.351 128.496 121.223 -0.129 0.000 2.262 144 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 144 L C -0.122 176.680 176.870 -0.114 0.000 1.035 144 L CA -0.156 54.618 54.840 -0.111 0.000 0.820 144 L CB 1.162 43.150 42.059 -0.119 0.000 1.204 144 L HN 0.613 nan 8.230 nan 0.000 0.424 145 M N 3.355 122.870 119.600 -0.142 0.000 2.363 145 M HA 0.275 4.755 4.480 -0.000 0.000 0.343 145 M C -0.096 176.108 176.300 -0.160 0.000 1.165 145 M CA -0.601 54.591 55.300 -0.180 0.000 1.046 145 M CB 1.377 33.782 32.600 -0.324 0.000 1.648 145 M HN 0.579 nan 8.290 nan 0.000 0.452 146 H N 4.393 123.360 119.070 -0.171 0.000 2.929 146 H HA 0.163 4.719 4.556 -0.000 0.000 0.317 146 H C -1.449 173.750 175.328 -0.214 0.000 1.031 146 H CA 0.794 56.766 56.048 -0.128 0.000 1.466 146 H CB 0.544 30.272 29.762 -0.057 0.000 1.482 146 H HN 0.626 nan 8.280 nan 0.000 0.561 147 N N 3.278 121.479 118.700 -0.832 0.000 2.636 147 N HA 0.236 4.976 4.740 -0.000 0.000 0.261 147 N C -1.633 173.563 175.510 -0.524 0.000 1.195 147 N CA -0.702 51.883 53.050 -0.775 0.000 0.902 147 N CB 1.769 39.603 38.487 -1.088 0.000 1.627 147 N HN 0.814 nan 8.380 nan 0.000 0.491 148 R N -0.625 119.698 120.500 -0.295 0.000 2.739 148 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 148 R C -0.635 175.771 176.300 0.177 0.000 1.010 148 R CA -0.825 55.298 56.100 0.039 0.000 0.897 148 R CB 0.557 30.830 30.300 -0.046 0.000 1.236 148 R HN 0.383 nan 8.270 nan 0.000 0.466 149 D N -0.095 120.453 120.400 0.247 0.000 2.323 149 D HA 0.020 4.660 4.640 -0.000 0.000 0.239 149 D C -0.553 175.791 176.300 0.073 0.000 1.129 149 D CA -0.055 54.068 54.000 0.205 0.000 0.865 149 D CB -0.468 40.387 40.800 0.093 0.000 0.913 149 D HN 0.651 nan 8.370 nan 0.000 0.517 150 N N -2.343 116.366 118.700 0.015 0.000 3.116 150 N HA 0.293 5.033 4.740 -0.000 0.000 0.244 150 N C -0.763 174.671 175.510 -0.127 0.000 1.485 150 N CA -0.913 52.109 53.050 -0.047 0.000 0.884 150 N CB 0.778 39.223 38.487 -0.069 0.000 1.415 150 N HN -0.107 nan 8.380 nan 0.000 0.524 151 M N -0.043 119.477 119.600 -0.134 0.000 2.596 151 M HA 0.325 4.805 4.480 -0.000 0.000 0.364 151 M C -0.684 175.458 176.300 -0.264 0.000 1.158 151 M CA -0.450 54.743 55.300 -0.178 0.000 0.940 151 M CB 0.307 32.940 32.600 0.055 0.000 1.388 151 M HN 0.406 nan 8.290 nan 0.000 0.522 152 N N 1.247 119.769 118.700 -0.297 0.000 3.103 152 N HA 0.050 4.790 4.740 -0.000 0.000 0.305 152 N C -1.345 174.049 175.510 -0.193 0.000 1.232 152 N CA 0.291 53.242 53.050 -0.164 0.000 1.190 152 N CB -0.517 37.909 38.487 -0.103 0.000 1.461 152 N HN 0.307 nan 8.380 nan 0.000 0.538 153 Y N 0.423 120.743 120.300 0.034 0.000 2.402 153 Y HA 0.048 4.598 4.550 -0.000 0.000 0.333 153 Y C 1.877 177.791 175.900 0.023 0.000 1.076 153 Y CA -0.426 57.694 58.100 0.033 0.000 1.299 153 Y CB 1.119 39.595 38.460 0.027 0.000 1.197 153 Y HN 0.222 nan 8.280 nan 0.000 0.517 154 R N 2.462 123.059 120.500 0.162 0.000 2.064 154 R HA -0.103 4.237 4.340 -0.000 0.000 0.228 154 R C -0.251 176.116 176.300 0.111 0.000 1.144 154 R CA 1.514 57.678 56.100 0.106 0.000 0.932 154 R CB 0.050 30.395 30.300 0.076 0.000 0.833 154 R HN 0.750 nan 8.270 nan 0.000 0.429 155 N N 0.034 118.807 118.700 0.120 0.000 2.549 155 N HA 0.085 4.825 4.740 -0.000 0.000 0.281 155 N C 0.106 175.641 175.510 0.042 0.000 1.084 155 N CA -0.346 52.744 53.050 0.068 0.000 0.862 155 N CB 1.419 39.931 38.487 0.041 0.000 1.333 155 N HN 0.160 nan 8.380 nan 0.000 0.523 156 L N 3.749 124.938 121.223 -0.057 0.000 1.987 156 L HA -0.255 4.085 4.340 -0.000 0.000 0.230 156 L C 1.574 178.302 176.870 -0.236 0.000 1.089 156 L CA 2.058 56.711 54.840 -0.313 0.000 0.802 156 L CB -0.390 41.431 42.059 -0.396 0.000 0.905 156 L HN 0.688 nan 8.230 nan 0.000 0.441 157 M N -0.793 118.713 119.600 -0.155 0.000 2.159 157 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 157 M C 2.415 178.677 176.300 -0.063 0.000 1.063 157 M CA 1.912 57.140 55.300 -0.120 0.000 1.110 157 M CB -1.950 30.603 32.600 -0.077 0.000 1.374 157 M HN 0.537 nan 8.290 nan 0.000 0.411 158 A N 0.310 123.120 122.820 -0.018 0.000 1.898 158 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 158 A C 1.925 179.541 177.584 0.053 0.000 1.181 158 A CA 1.769 53.821 52.037 0.025 0.000 0.620 158 A CB -0.662 18.358 19.000 0.035 0.000 0.819 158 A HN 0.390 nan 8.150 nan 0.000 0.442 159 D N -0.640 119.808 120.400 0.080 0.000 2.117 159 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 159 D C 1.910 178.282 176.300 0.119 0.000 0.987 159 D CA 1.655 55.750 54.000 0.159 0.000 0.829 159 D CB -0.390 40.612 40.800 0.336 0.000 0.961 159 D HN 0.540 nan 8.370 nan 0.000 0.460 160 M N 0.235 119.795 119.600 -0.066 0.000 2.065 160 M HA -0.188 4.292 4.480 -0.000 0.000 0.259 160 M C 2.110 178.334 176.300 -0.128 0.000 1.071 160 M CA 1.534 56.603 55.300 -0.385 0.000 1.109 160 M CB -0.127 32.169 32.600 -0.508 0.000 1.313 160 M HN -0.090 nan 8.290 nan 0.000 0.408 161 I N 0.441 120.987 120.570 -0.039 0.000 2.264 161 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 161 I C 2.590 178.804 176.117 0.161 0.000 1.111 161 I CA 1.243 62.576 61.300 0.054 0.000 1.382 161 I CB -0.605 37.441 38.000 0.077 0.000 1.060 161 I HN 0.459 nan 8.210 nan 0.000 0.418 162 A N 0.510 123.422 122.820 0.154 0.000 1.858 162 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 162 A C 2.004 179.706 177.584 0.196 0.000 1.190 162 A CA 2.152 54.299 52.037 0.184 0.000 0.617 162 A CB -0.676 18.406 19.000 0.137 0.000 0.827 162 A HN 0.330 nan 8.150 nan 0.000 0.443 163 D N 0.030 120.550 120.400 0.200 0.000 2.144 163 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 163 D C 1.939 178.359 176.300 0.199 0.000 0.984 163 D CA 0.973 55.113 54.000 0.234 0.000 0.834 163 D CB -0.382 40.655 40.800 0.395 0.000 0.955 163 D HN 0.444 nan 8.370 nan 0.000 0.465 164 L N -0.407 120.918 121.223 0.171 0.000 2.046 164 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 164 L C 2.381 179.251 176.870 0.001 0.000 1.077 164 L CA 0.976 55.849 54.840 0.055 0.000 0.747 164 L CB -0.395 41.651 42.059 -0.022 0.000 0.896 164 L HN 0.046 nan 8.230 nan 0.000 0.432 165 Y N 0.530 120.877 120.300 0.080 0.000 2.224 165 Y HA -0.258 4.292 4.550 -0.000 0.000 0.289 165 Y C 2.428 178.362 175.900 0.057 0.000 1.146 165 Y CA 1.289 59.434 58.100 0.074 0.000 1.182 165 Y CB -0.343 38.165 38.460 0.080 0.000 0.983 165 Y HN 0.242 nan 8.280 nan 0.000 0.524 166 D N -1.203 119.325 120.400 0.212 0.000 2.218 166 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 166 D C 2.174 178.529 176.300 0.093 0.000 0.976 166 D CA 1.309 55.391 54.000 0.136 0.000 0.853 166 D CB -0.096 40.771 40.800 0.111 0.000 0.939 166 D HN 0.246 nan 8.370 nan 0.000 0.481 167 S N 0.234 115.974 115.700 0.067 0.000 2.377 167 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 167 S C 2.193 176.791 174.600 -0.005 0.000 1.030 167 S CA 0.233 58.446 58.200 0.020 0.000 0.970 167 S CB 0.050 63.243 63.200 -0.011 0.000 0.830 167 S HN 0.251 nan 8.310 nan 0.000 0.473 168 I N 1.635 122.192 120.570 -0.022 0.000 2.264 168 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 168 I C 2.427 178.577 176.117 0.056 0.000 1.111 168 I CA 1.224 62.497 61.300 -0.045 0.000 1.382 168 I CB -0.246 37.713 38.000 -0.068 0.000 1.060 168 I HN 0.197 nan 8.210 nan 0.000 0.418 169 K N 1.804 122.273 120.400 0.115 0.000 2.057 169 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 169 K C 1.898 178.535 176.600 0.060 0.000 1.050 169 K CA 1.542 57.891 56.287 0.103 0.000 0.935 169 K CB -0.283 32.284 32.500 0.111 0.000 0.715 169 K HN 0.226 nan 8.250 nan 0.000 0.439 170 I N 0.711 121.310 120.570 0.048 0.000 2.226 170 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 170 I C 2.365 178.497 176.117 0.024 0.000 1.100 170 I CA 1.231 62.551 61.300 0.033 0.000 1.374 170 I CB -0.451 37.568 38.000 0.030 0.000 1.057 170 I HN 0.307 nan 8.210 nan 0.000 0.413 171 A N 0.872 123.699 122.820 0.012 0.000 1.845 171 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 171 A C 2.343 179.935 177.584 0.012 0.000 1.195 171 A CA 1.712 53.748 52.037 -0.001 0.000 0.616 171 A CB -0.556 18.419 19.000 -0.041 0.000 0.832 171 A HN 0.273 nan 8.150 nan 0.000 0.443 172 K N -0.559 119.856 120.400 0.024 0.000 2.063 172 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 172 K C 1.566 178.188 176.600 0.037 0.000 1.048 172 K CA 1.633 57.944 56.287 0.041 0.000 0.928 172 K CB -0.322 32.221 32.500 0.072 0.000 0.713 172 K HN 0.391 nan 8.250 nan 0.000 0.442 173 D N 0.243 120.665 120.400 0.037 0.000 2.218 173 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 173 D C 1.519 177.834 176.300 0.025 0.000 0.976 173 D CA 1.030 55.048 54.000 0.031 0.000 0.853 173 D CB -0.028 40.791 40.800 0.030 0.000 0.939 173 D HN 0.242 nan 8.370 nan 0.000 0.481 174 A N -0.795 122.041 122.820 0.025 0.000 2.169 174 A HA 0.419 4.739 4.320 -0.000 0.000 0.212 174 A C 1.783 179.382 177.584 0.025 0.000 1.153 174 A CA 1.254 53.307 52.037 0.026 0.000 0.756 174 A CB 0.141 19.158 19.000 0.028 0.000 0.813 174 A HN 0.270 nan 8.150 nan 0.000 0.471 175 G N -2.008 106.806 108.800 0.023 0.000 2.205 175 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.180 175 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.180 175 G C 0.059 174.968 174.900 0.016 0.000 1.004 175 G CA -0.131 44.980 45.100 0.018 0.000 0.670 175 G HN 0.678 nan 8.290 nan 0.000 0.496 176 V N 2.670 122.595 119.914 0.018 0.000 2.485 176 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 176 V C 1.323 177.427 176.094 0.017 0.000 1.022 176 V CA -0.086 62.222 62.300 0.013 0.000 1.067 176 V CB 0.469 32.292 31.823 0.001 0.000 0.967 176 V HN 0.389 nan 8.190 nan 0.000 0.479 177 R N 3.501 124.009 120.500 0.012 0.000 2.590 177 R HA 0.068 4.408 4.340 -0.000 0.000 0.274 177 R C 0.890 177.210 176.300 0.033 0.000 1.061 177 R CA -0.488 55.621 56.100 0.014 0.000 1.081 177 R CB 0.423 30.718 30.300 -0.009 0.000 0.984 177 R HN 0.658 nan 8.270 nan 0.000 0.448 178 D N 2.467 122.914 120.400 0.079 0.000 2.203 178 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 178 D C 0.879 177.264 176.300 0.142 0.000 0.997 178 D CA 1.657 55.790 54.000 0.222 0.000 0.863 178 D CB 0.231 41.158 40.800 0.211 0.000 0.928 178 D HN 0.610 nan 8.370 nan 0.000 0.458 179 E N 0.012 120.164 120.200 -0.079 0.000 2.427 179 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 179 E C 0.811 177.427 176.600 0.027 0.000 1.028 179 E CA 0.161 56.407 56.400 -0.256 0.000 0.864 179 E CB 0.123 29.521 29.700 -0.503 0.000 0.813 179 E HN 0.168 nan 8.360 nan 0.000 0.514 180 N N 0.454 119.174 118.700 0.033 0.000 2.238 180 N HA 0.168 4.908 4.740 -0.000 0.000 0.222 180 N C -0.452 175.061 175.510 0.004 0.000 1.133 180 N CA 0.202 53.275 53.050 0.040 0.000 0.854 180 N CB 0.782 39.285 38.487 0.025 0.000 1.041 180 N HN 0.098 nan 8.380 nan 0.000 0.510 181 I N 1.288 121.861 120.570 0.005 0.000 2.378 181 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 181 I C -0.275 175.793 176.117 -0.082 0.000 0.992 181 I CA -0.515 60.703 61.300 -0.138 0.000 1.154 181 I CB 1.543 39.281 38.000 -0.437 0.000 1.315 181 I HN -0.278 nan 8.210 nan 0.000 0.448 182 I N 6.633 127.130 120.570 -0.122 0.000 2.646 182 I HA 0.481 4.651 4.170 -0.000 0.000 0.299 182 I C -0.610 175.440 176.117 -0.111 0.000 1.036 182 I CA -0.639 60.613 61.300 -0.080 0.000 1.074 182 I CB 2.172 40.063 38.000 -0.182 0.000 1.258 182 I HN 0.322 nan 8.210 nan 0.000 0.430 183 L N 3.838 125.038 121.223 -0.037 0.000 2.322 183 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 183 L C -1.034 175.821 176.870 -0.025 0.000 1.012 183 L CA -0.661 54.149 54.840 -0.050 0.000 0.815 183 L CB 1.872 43.923 42.059 -0.013 0.000 1.295 183 L HN 0.503 nan 8.230 nan 0.000 0.438 184 D N 1.524 121.901 120.400 -0.038 0.000 2.936 184 D HA 0.262 4.902 4.640 -0.000 0.000 0.238 184 D C -2.256 174.039 176.300 -0.008 0.000 1.248 184 D CA -1.647 52.337 54.000 -0.027 0.000 0.903 184 D CB 3.013 43.769 40.800 -0.073 0.000 1.544 184 D HN 0.115 nan 8.370 nan 0.000 0.543 185 P HA 0.105 nan 4.420 nan 0.000 0.239 185 P C 0.772 178.105 177.300 0.055 0.000 1.184 185 P CA 0.579 63.683 63.100 0.007 0.000 0.760 185 P CB 0.023 31.712 31.700 -0.018 0.000 0.884 186 G N 1.083 109.906 108.800 0.037 0.000 2.350 186 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.298 186 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.298 186 G C 0.136 175.158 174.900 0.204 0.000 1.037 186 G CA -0.503 44.636 45.100 0.064 0.000 1.074 186 G HN 0.230 nan 8.290 nan 0.000 0.511 187 I N 0.028 120.668 120.570 0.116 0.000 2.683 187 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 187 I C 1.796 177.927 176.117 0.024 0.000 1.175 187 I CA 1.864 63.148 61.300 -0.027 0.000 1.429 187 I CB 0.009 37.948 38.000 -0.102 0.000 1.371 187 I HN 1.304 nan 8.210 nan 0.000 0.569 188 G N 5.661 114.366 108.800 -0.158 0.000 2.159 188 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 188 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 188 G C -0.081 174.570 174.900 -0.415 0.000 0.977 188 G CA -0.301 44.664 45.100 -0.225 0.000 0.652 188 G HN 0.445 nan 8.290 nan 0.000 0.531 189 F N -0.204 119.690 119.950 -0.092 0.000 2.507 189 F HA 0.637 5.164 4.527 0.000 0.000 0.325 189 F C 1.012 176.769 175.800 -0.072 0.000 1.116 189 F CA -0.122 57.804 58.000 -0.122 0.000 0.930 189 F CB 2.075 40.942 39.000 -0.223 0.000 1.146 189 F HN 0.920 nan 8.300 nan 0.000 0.447 190 A N 2.346 125.225 122.820 0.099 0.000 2.799 190 A HA -0.255 4.065 4.320 -0.000 0.000 0.287 190 A C -0.146 177.578 177.584 0.233 0.000 1.484 190 A CA 1.130 53.239 52.037 0.120 0.000 0.813 190 A CB -2.202 16.845 19.000 0.078 0.000 1.009 190 A HN 0.705 nan 8.150 nan 0.000 0.545 191 K N -0.260 120.216 120.400 0.127 0.000 2.501 191 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 191 K C 0.391 176.996 176.600 0.008 0.000 0.934 191 K CA -0.088 56.256 56.287 0.095 0.000 0.797 191 K CB 1.803 34.295 32.500 -0.014 0.000 1.270 191 K HN 0.548 nan 8.250 nan 0.000 0.431 192 T N -0.937 113.624 114.554 0.012 0.000 2.734 192 T HA 0.106 4.456 4.350 -0.000 0.000 0.314 192 T C -1.797 172.855 174.700 -0.080 0.000 1.057 192 T CA -1.063 61.015 62.100 -0.036 0.000 1.047 192 T CB 0.419 69.276 68.868 -0.018 0.000 0.991 192 T HN 0.201 nan 8.240 nan 0.000 0.540 193 P HA -0.043 nan 4.420 nan 0.000 0.217 193 P C 1.645 178.944 177.300 -0.000 0.000 1.150 193 P CA 0.786 63.832 63.100 -0.089 0.000 0.832 193 P CB 0.058 31.512 31.700 -0.410 0.000 0.787 194 E N -0.121 120.074 120.200 -0.008 0.000 2.110 194 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 194 E C 2.076 178.661 176.600 -0.025 0.000 0.988 194 E CA 1.191 57.605 56.400 0.024 0.000 0.804 194 E CB -0.515 29.203 29.700 0.031 0.000 0.745 194 E HN 0.436 nan 8.360 nan 0.000 0.458 195 Q N 0.252 120.014 119.800 -0.064 0.000 2.119 195 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 195 Q C 1.919 177.814 176.000 -0.174 0.000 0.972 195 Q CA 0.799 56.527 55.803 -0.126 0.000 0.847 195 Q CB -0.054 28.596 28.738 -0.147 0.000 0.903 195 Q HN 0.205 nan 8.270 nan 0.000 0.433 196 N N 0.747 119.323 118.700 -0.208 0.000 2.120 196 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 196 N C 1.854 177.178 175.510 -0.309 0.000 1.024 196 N CA 1.079 53.889 53.050 -0.399 0.000 0.852 196 N CB -0.185 37.861 38.487 -0.735 0.000 1.003 196 N HN 0.232 nan 8.380 nan 0.000 0.424 197 L N 1.151 122.319 121.223 -0.091 0.000 2.046 197 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 197 L C 2.437 179.301 176.870 -0.010 0.000 1.077 197 L CA 1.083 55.947 54.840 0.040 0.000 0.747 197 L CB -0.418 41.709 42.059 0.114 0.000 0.896 197 L HN 0.208 nan 8.230 nan 0.000 0.432 198 E N 0.416 120.588 120.200 -0.046 0.000 2.085 198 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 198 E C 2.224 178.774 176.600 -0.082 0.000 0.994 198 E CA 1.238 57.603 56.400 -0.059 0.000 0.801 198 E CB 0.008 29.662 29.700 -0.078 0.000 0.743 198 E HN 0.472 nan 8.360 nan 0.000 0.453 199 A N 0.701 123.446 122.820 -0.125 0.000 1.898 199 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 199 A C 2.128 179.665 177.584 -0.077 0.000 1.181 199 A CA 1.334 53.294 52.037 -0.128 0.000 0.620 199 A CB -0.340 18.556 19.000 -0.173 0.000 0.819 199 A HN 0.251 nan 8.150 nan 0.000 0.442 200 M N -0.789 118.774 119.600 -0.062 0.000 2.117 200 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 200 M C 2.169 178.477 176.300 0.013 0.000 1.065 200 M CA 1.748 57.050 55.300 0.002 0.000 1.114 200 M CB -1.219 31.421 32.600 0.066 0.000 1.361 200 M HN 0.537 nan 8.290 nan 0.000 0.408 201 R N 0.288 120.791 120.500 0.006 0.000 2.159 201 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 201 R C 0.740 177.039 176.300 -0.001 0.000 1.131 201 R CA 1.188 57.293 56.100 0.008 0.000 0.982 201 R CB 0.086 30.389 30.300 0.004 0.000 0.868 201 R HN 0.405 nan 8.270 nan 0.000 0.453 202 N N -0.105 118.585 118.700 -0.016 0.000 2.291 202 N HA 0.030 4.770 4.740 -0.000 0.000 0.244 202 N C 0.780 176.281 175.510 -0.016 0.000 1.216 202 N CA -0.060 52.979 53.050 -0.018 0.000 0.879 202 N CB 0.672 39.139 38.487 -0.033 0.000 1.167 202 N HN 0.208 nan 8.380 nan 0.000 0.515 203 L N 1.545 122.764 121.223 -0.007 0.000 2.129 203 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 203 L C 2.584 179.464 176.870 0.017 0.000 1.087 203 L CA 1.432 56.274 54.840 0.003 0.000 0.757 203 L CB -0.038 42.032 42.059 0.019 0.000 0.896 203 L HN 0.242 nan 8.230 nan 0.000 0.434 204 E N -0.022 120.189 120.200 0.018 0.000 2.267 204 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 204 E C 1.641 178.256 176.600 0.024 0.000 0.998 204 E CA 1.229 57.643 56.400 0.024 0.000 0.830 204 E CB -0.469 29.241 29.700 0.018 0.000 0.751 204 E HN 0.628 nan 8.360 nan 0.000 0.491 205 Q N 0.343 120.152 119.800 0.016 0.000 2.291 205 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 205 Q C 2.392 178.412 176.000 0.033 0.000 0.976 205 Q CA 1.037 56.851 55.803 0.019 0.000 0.875 205 Q CB -0.130 28.611 28.738 0.006 0.000 0.927 205 Q HN 0.372 nan 8.270 nan 0.000 0.450 206 L N 0.707 121.950 121.223 0.033 0.000 2.275 206 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 206 L C 1.442 178.361 176.870 0.081 0.000 1.119 206 L CA 0.574 55.442 54.840 0.047 0.000 0.790 206 L CB -0.622 41.463 42.059 0.044 0.000 0.919 206 L HN 0.277 nan 8.230 nan 0.000 0.443 207 N N 0.588 119.335 118.700 0.078 0.000 2.272 207 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 207 N C 1.942 177.490 175.510 0.063 0.000 1.014 207 N CA 1.506 54.608 53.050 0.086 0.000 0.870 207 N CB -0.573 37.948 38.487 0.056 0.000 0.975 207 N HN 0.398 nan 8.380 nan 0.000 0.433 208 V N -1.478 118.472 119.914 0.060 0.000 2.759 208 V HA -0.073 4.047 4.120 -0.000 0.000 0.256 208 V C 1.752 177.904 176.094 0.096 0.000 1.080 208 V CA 1.173 63.510 62.300 0.062 0.000 1.101 208 V CB -0.708 31.156 31.823 0.068 0.000 0.698 208 V HN -0.002 nan 8.190 nan 0.000 0.477 209 L N 1.846 123.137 121.223 0.114 0.000 2.456 209 L HA 0.370 4.710 4.340 -0.000 0.000 0.224 209 L C 2.200 179.065 176.870 -0.009 0.000 1.148 209 L CA 1.522 56.437 54.840 0.125 0.000 0.825 209 L CB -1.208 40.858 42.059 0.012 0.000 0.937 209 L HN 0.680 nan 8.230 nan 0.000 0.450 210 G N -2.560 106.225 108.800 -0.024 0.000 2.157 210 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 210 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 210 G C 0.077 174.947 174.900 -0.050 0.000 0.979 210 G CA -0.026 44.992 45.100 -0.135 0.000 0.650 210 G HN 0.323 nan 8.290 nan 0.000 0.529 211 Y N -0.047 120.460 120.300 0.344 0.000 2.509 211 Y HA 0.585 5.135 4.550 -0.000 0.000 0.341 211 Y C -2.023 174.073 175.900 0.326 0.000 1.038 211 Y CA -2.669 55.631 58.100 0.333 0.000 1.089 211 Y CB 1.491 40.025 38.460 0.123 0.000 1.241 211 Y HN -0.074 nan 8.280 nan 0.000 0.468 212 P HA 0.029 nan 4.420 nan 0.000 0.266 212 P C -1.043 176.384 177.300 0.212 0.000 1.195 212 P CA 0.055 63.166 63.100 0.018 0.000 0.768 212 P CB 0.543 32.132 31.700 -0.184 0.000 0.838 213 V N 4.493 124.551 119.914 0.241 0.000 2.459 213 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 213 V C 0.151 176.413 176.094 0.280 0.000 1.029 213 V CA -0.671 61.752 62.300 0.205 0.000 0.874 213 V CB 1.530 33.450 31.823 0.162 0.000 0.985 213 V HN 0.400 nan 8.190 nan 0.000 0.438 214 L N 5.331 126.662 121.223 0.180 0.000 2.307 214 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 214 L C -0.878 176.052 176.870 0.099 0.000 1.023 214 L CA -0.506 54.433 54.840 0.165 0.000 0.810 214 L CB 1.419 43.438 42.059 -0.068 0.000 1.231 214 L HN 0.623 nan 8.230 nan 0.000 0.423 215 L N 4.985 126.280 121.223 0.120 0.000 2.282 215 L HA 0.727 5.067 4.340 -0.000 0.000 0.288 215 L C 0.070 176.996 176.870 0.093 0.000 1.033 215 L CA 0.085 54.982 54.840 0.095 0.000 0.807 215 L CB 1.464 43.584 42.059 0.101 0.000 1.209 215 L HN 0.648 nan 8.230 nan 0.000 0.423 216 G N 1.733 110.590 108.800 0.094 0.000 2.866 216 G HA2 0.437 4.397 3.960 -0.000 0.000 0.318 216 G HA3 0.437 4.397 3.960 -0.000 0.000 0.318 216 G C 0.272 175.271 174.900 0.165 0.000 1.336 216 G CA 0.280 45.447 45.100 0.111 0.000 1.067 216 G HN 0.743 nan 8.290 nan 0.000 0.515 217 T N -1.885 112.781 114.554 0.186 0.000 3.004 217 T HA 0.250 4.600 4.350 -0.000 0.000 0.266 217 T C 1.205 176.047 174.700 0.236 0.000 0.986 217 T CA -0.012 62.257 62.100 0.282 0.000 0.902 217 T CB 0.362 69.433 68.868 0.338 0.000 1.118 217 T HN 0.384 nan 8.240 nan 0.000 0.522 218 S N 2.275 118.092 115.700 0.195 0.000 2.811 218 S HA 0.072 4.542 4.470 -0.000 0.000 0.325 218 S C 0.889 175.619 174.600 0.217 0.000 1.224 218 S CA 0.184 58.523 58.200 0.231 0.000 1.125 218 S CB -0.599 62.797 63.200 0.326 0.000 0.867 218 S HN 0.604 nan 8.310 nan 0.000 0.512 219 R N 0.934 121.479 120.500 0.075 0.000 3.989 219 R HA -0.158 4.182 4.340 -0.000 0.000 0.377 219 R C -0.156 176.129 176.300 -0.024 0.000 1.158 219 R CA 1.159 57.243 56.100 -0.027 0.000 1.035 219 R CB -1.658 28.561 30.300 -0.135 0.000 1.557 219 R HN 0.587 nan 8.270 nan 0.000 0.551 220 K N 0.338 120.753 120.400 0.026 0.000 2.258 220 K HA 0.103 4.423 4.320 -0.000 0.000 0.264 220 K C 1.293 177.910 176.600 0.029 0.000 1.007 220 K CA 0.466 56.806 56.287 0.087 0.000 0.941 220 K CB 0.979 33.647 32.500 0.279 0.000 0.966 220 K HN 0.009 nan 8.250 nan 0.000 0.480 221 S N 2.194 117.936 115.700 0.070 0.000 2.400 221 S HA -0.233 4.237 4.470 -0.000 0.000 0.234 221 S C 1.677 176.342 174.600 0.109 0.000 1.049 221 S CA 2.097 60.334 58.200 0.061 0.000 1.039 221 S CB -0.374 62.853 63.200 0.045 0.000 0.856 221 S HN 0.600 nan 8.310 nan 0.000 0.465 222 F N 0.171 120.125 119.950 0.006 0.000 2.325 222 F HA 0.181 4.708 4.527 -0.000 0.000 0.299 222 F C 1.755 177.602 175.800 0.079 0.000 1.090 222 F CA 0.555 58.582 58.000 0.045 0.000 1.392 222 F CB -0.491 38.516 39.000 0.011 0.000 1.053 222 F HN 0.175 nan 8.300 nan 0.000 0.521 223 I N 1.648 121.720 120.570 -0.830 0.000 2.179 223 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 223 I C 2.882 178.866 176.117 -0.222 0.000 1.088 223 I CA 1.585 62.538 61.300 -0.578 0.000 1.357 223 I CB -1.147 36.533 38.000 -0.532 0.000 1.051 223 I HN 0.375 nan 8.210 nan 0.000 0.409 224 G N -0.717 108.004 108.800 -0.132 0.000 2.432 224 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 224 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 224 G C 1.638 176.539 174.900 0.001 0.000 1.135 224 G CA 0.644 45.712 45.100 -0.053 0.000 0.767 224 G HN 0.463 nan 8.290 nan 0.000 0.550 225 H N 0.002 119.044 119.070 -0.048 0.000 2.428 225 H HA 0.023 4.579 4.556 -0.000 0.000 0.296 225 H C 2.420 177.741 175.328 -0.011 0.000 1.062 225 H CA 1.302 57.346 56.048 -0.006 0.000 1.350 225 H CB 0.317 30.104 29.762 0.042 0.000 1.403 225 H HN 0.212 nan 8.280 nan 0.000 0.533 226 V N 1.061 120.940 119.914 -0.058 0.000 2.346 226 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 226 V C 2.700 178.728 176.094 -0.110 0.000 1.037 226 V CA 1.225 63.466 62.300 -0.099 0.000 1.029 226 V CB -0.307 31.492 31.823 -0.040 0.000 0.663 226 V HN 0.321 nan 8.190 nan 0.000 0.454 227 L N -0.420 120.746 121.223 -0.094 0.000 2.446 227 L HA 0.146 4.486 4.340 -0.000 0.000 0.219 227 L C 0.820 177.647 176.870 -0.071 0.000 1.116 227 L CA 0.439 55.232 54.840 -0.079 0.000 0.844 227 L CB -0.269 41.743 42.059 -0.078 0.000 0.970 227 L HN 0.391 nan 8.230 nan 0.000 0.457 228 D N 1.419 121.773 120.400 -0.077 0.000 2.812 228 D HA -0.204 4.436 4.640 -0.000 0.000 0.237 228 D C -0.829 175.444 176.300 -0.045 0.000 1.162 228 D CA 0.747 54.712 54.000 -0.059 0.000 0.740 228 D CB -0.937 39.827 40.800 -0.061 0.000 1.000 228 D HN 0.136 nan 8.370 nan 0.000 0.416 229 L N 0.903 122.099 121.223 -0.045 0.000 2.431 229 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 229 L C -1.896 174.950 176.870 -0.041 0.000 0.978 229 L CA -1.826 52.989 54.840 -0.043 0.000 0.822 229 L CB 2.388 44.417 42.059 -0.050 0.000 1.310 229 L HN -0.085 nan 8.230 nan 0.000 0.409 230 P HA -0.026 nan 4.420 nan 0.000 0.271 230 P C 0.856 178.127 177.300 -0.049 0.000 1.233 230 P CA -0.163 62.914 63.100 -0.037 0.000 0.789 230 P CB 1.320 33.001 31.700 -0.033 0.000 0.951 231 V N 1.144 121.026 119.914 -0.054 0.000 2.453 231 V HA -0.227 3.893 4.120 -0.000 0.000 0.252 231 V C 2.109 178.154 176.094 -0.083 0.000 1.068 231 V CA 2.569 64.824 62.300 -0.074 0.000 1.070 231 V CB -1.123 30.651 31.823 -0.082 0.000 0.664 231 V HN 0.734 nan 8.190 nan 0.000 0.461 232 E N -0.723 119.436 120.200 -0.068 0.000 2.502 232 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 232 E C 0.942 177.511 176.600 -0.051 0.000 1.062 232 E CA 0.567 56.929 56.400 -0.063 0.000 0.867 232 E CB -0.086 29.582 29.700 -0.052 0.000 0.888 232 E HN 0.686 nan 8.360 nan 0.000 0.510 233 E N 1.050 121.220 120.200 -0.051 0.000 2.585 233 E HA 0.207 4.557 4.350 -0.000 0.000 0.206 233 E C 0.275 176.844 176.600 -0.052 0.000 1.007 233 E CA -0.146 56.227 56.400 -0.045 0.000 1.028 233 E CB 0.495 30.171 29.700 -0.040 0.000 1.087 233 E HN 0.229 nan 8.360 nan 0.000 0.455 234 R N 0.401 120.866 120.500 -0.059 0.000 2.546 234 R HA 0.159 4.499 4.340 -0.000 0.000 0.320 234 R C 1.589 177.856 176.300 -0.055 0.000 1.021 234 R CA -0.129 55.929 56.100 -0.070 0.000 1.088 234 R CB 0.297 30.544 30.300 -0.088 0.000 1.278 234 R HN 0.005 nan 8.270 nan 0.000 0.557 235 L N 1.057 122.258 121.223 -0.037 0.000 2.072 235 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 235 L C 1.438 178.297 176.870 -0.018 0.000 1.079 235 L CA 1.995 56.824 54.840 -0.019 0.000 0.752 235 L CB 0.092 42.144 42.059 -0.012 0.000 0.906 235 L HN -0.004 nan 8.230 nan 0.000 0.436 236 E N -0.285 119.900 120.200 -0.026 0.000 2.072 236 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 236 E C 2.139 178.719 176.600 -0.033 0.000 0.985 236 E CA 1.166 57.552 56.400 -0.024 0.000 0.801 236 E CB -0.802 28.884 29.700 -0.024 0.000 0.750 236 E HN 0.560 nan 8.360 nan 0.000 0.452 237 G N -0.082 108.684 108.800 -0.056 0.000 2.408 237 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 237 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 237 G C 1.625 176.475 174.900 -0.084 0.000 1.150 237 G CA 1.314 46.361 45.100 -0.088 0.000 0.776 237 G HN 0.232 nan 8.290 nan 0.000 0.542 238 T N 0.892 115.411 114.554 -0.059 0.000 2.821 238 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 238 T C 2.477 177.186 174.700 0.015 0.000 1.046 238 T CA 1.329 63.420 62.100 -0.014 0.000 1.139 238 T CB -0.384 68.495 68.868 0.018 0.000 0.871 238 T HN 0.346 nan 8.240 nan 0.000 0.454 239 G N 1.097 109.901 108.800 0.007 0.000 2.402 239 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.216 239 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.216 239 G C 1.833 176.745 174.900 0.020 0.000 1.162 239 G CA 0.839 45.949 45.100 0.016 0.000 0.777 239 G HN 0.561 nan 8.290 nan 0.000 0.539 240 A N 0.985 123.811 122.820 0.010 0.000 1.883 240 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 240 A C 2.696 180.305 177.584 0.041 0.000 1.186 240 A CA 3.080 55.127 52.037 0.018 0.000 0.624 240 A CB -1.315 17.688 19.000 0.005 0.000 0.822 240 A HN 0.579 nan 8.150 nan 0.000 0.444 241 T N -2.459 112.128 114.554 0.054 0.000 2.708 241 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 241 T C 1.712 176.468 174.700 0.093 0.000 1.037 241 T CA 1.654 63.818 62.100 0.106 0.000 1.146 241 T CB -0.981 67.991 68.868 0.174 0.000 0.865 241 T HN 0.077 nan 8.240 nan 0.000 0.435 242 V N 1.134 121.094 119.914 0.076 0.000 2.287 242 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 242 V C 3.212 179.339 176.094 0.055 0.000 1.053 242 V CA 1.898 64.239 62.300 0.068 0.000 1.027 242 V CB -1.034 30.824 31.823 0.059 0.000 0.646 242 V HN 0.703 nan 8.190 nan 0.000 0.447 243 C N -0.871 118.456 119.300 0.045 0.000 2.432 243 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 243 C C 2.620 177.633 174.990 0.038 0.000 1.249 243 C CA 1.007 60.047 59.018 0.036 0.000 1.725 243 C CB -1.029 26.727 27.740 0.028 0.000 2.028 243 C HN 0.590 nan 8.230 nan 0.000 0.477 244 L N 1.805 123.055 121.223 0.045 0.000 2.046 244 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 244 L C 2.444 179.344 176.870 0.049 0.000 1.077 244 L CA 2.361 57.228 54.840 0.046 0.000 0.747 244 L CB -1.346 40.745 42.059 0.054 0.000 0.896 244 L HN 0.358 nan 8.230 nan 0.000 0.432 245 G N -0.323 108.513 108.800 0.060 0.000 2.446 245 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 245 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 245 G C 1.638 176.571 174.900 0.056 0.000 1.168 245 G CA 1.281 46.420 45.100 0.064 0.000 0.771 245 G HN 0.478 nan 8.290 nan 0.000 0.551 246 I N 0.241 120.840 120.570 0.048 0.000 2.252 246 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 246 I C 2.688 178.824 176.117 0.032 0.000 1.102 246 I CA 1.099 62.421 61.300 0.038 0.000 1.385 246 I CB -0.162 37.855 38.000 0.029 0.000 1.064 246 I HN 0.140 nan 8.210 nan 0.000 0.414 247 E N 1.715 121.932 120.200 0.029 0.000 2.204 247 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 247 E C 1.617 178.232 176.600 0.024 0.000 0.990 247 E CA 1.215 57.629 56.400 0.023 0.000 0.821 247 E CB 0.093 29.805 29.700 0.021 0.000 0.750 247 E HN 0.473 nan 8.360 nan 0.000 0.477 248 K N -1.127 119.292 120.400 0.032 0.000 2.417 248 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 248 K C 0.879 177.505 176.600 0.044 0.000 1.023 248 K CA 0.489 56.796 56.287 0.033 0.000 1.122 248 K CB 0.619 33.139 32.500 0.035 0.000 0.850 248 K HN 0.230 nan 8.250 nan 0.000 0.521 249 G N 1.010 109.839 108.800 0.049 0.000 2.184 249 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.206 249 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.206 249 G C 0.283 175.245 174.900 0.103 0.000 0.995 249 G CA -0.513 44.629 45.100 0.070 0.000 0.651 249 G HN 0.292 nan 8.290 nan 0.000 0.511 250 C N 1.064 120.417 119.300 0.089 0.000 2.657 250 C HA 0.420 4.880 4.460 -0.000 0.000 0.420 250 C C 1.806 176.825 174.990 0.049 0.000 1.323 250 C CA 0.462 59.541 59.018 0.102 0.000 1.894 250 C CB 0.879 28.680 27.740 0.102 0.000 2.681 250 C HN 0.568 nan 8.230 nan 0.000 0.613 251 E N 0.272 120.477 120.200 0.008 0.000 2.250 251 E HA 0.179 4.529 4.350 -0.000 0.000 0.192 251 E C -0.343 175.932 176.600 -0.543 0.000 0.986 251 E CA 0.887 57.100 56.400 -0.311 0.000 0.849 251 E CB 0.104 29.484 29.700 -0.534 0.000 0.797 251 E HN 0.664 nan 8.360 nan 0.000 0.482 252 F N -0.747 119.194 119.950 -0.014 0.000 2.588 252 F HA 0.467 4.994 4.527 -0.000 0.000 0.310 252 F C -0.430 175.378 175.800 0.013 0.000 1.082 252 F CA -1.713 56.282 58.000 -0.008 0.000 0.929 252 F CB 1.587 40.572 39.000 -0.024 0.000 1.254 252 F HN -0.328 nan 8.300 nan 0.000 0.455 253 V N -0.065 119.977 119.914 0.213 0.000 2.680 253 V HA 0.695 4.815 4.120 -0.000 0.000 0.309 253 V C -0.798 175.361 176.094 0.108 0.000 1.052 253 V CA -1.044 61.340 62.300 0.139 0.000 0.908 253 V CB 1.884 33.766 31.823 0.100 0.000 1.001 253 V HN 0.889 nan 8.190 nan 0.000 0.431 254 R N 3.398 123.939 120.500 0.069 0.000 2.239 254 R HA 0.745 5.085 4.340 -0.000 0.000 0.332 254 R C -0.917 175.377 176.300 -0.011 0.000 0.988 254 R CA -0.309 55.800 56.100 0.014 0.000 0.859 254 R CB 1.389 31.686 30.300 -0.005 0.000 1.148 254 R HN 1.129 nan 8.270 nan 0.000 0.482 255 V N 1.232 121.123 119.914 -0.038 0.000 2.876 255 V HA 0.428 4.548 4.120 -0.000 0.000 0.312 255 V C -0.071 175.978 176.094 -0.074 0.000 1.085 255 V CA -0.689 61.599 62.300 -0.020 0.000 0.945 255 V CB 1.973 33.821 31.823 0.040 0.000 1.017 255 V HN 0.839 nan 8.190 nan 0.000 0.428 256 H N 0.664 119.762 119.070 0.047 0.000 2.355 256 H HA 0.202 4.758 4.556 -0.000 0.000 0.303 256 H C 0.396 175.759 175.328 0.057 0.000 1.061 256 H CA 1.595 57.681 56.048 0.063 0.000 1.368 256 H CB 0.216 30.012 29.762 0.058 0.000 1.412 256 H HN 0.713 nan 8.280 nan 0.000 0.523 257 D N 1.748 122.253 120.400 0.175 0.000 2.551 257 D HA 0.008 4.648 4.640 -0.000 0.000 0.223 257 D C 0.973 177.305 176.300 0.054 0.000 1.144 257 D CA 0.054 54.113 54.000 0.098 0.000 1.025 257 D CB 1.110 41.953 40.800 0.071 0.000 1.085 257 D HN 0.131 nan 8.370 nan 0.000 0.506 258 V N 1.933 121.868 119.914 0.035 0.000 2.295 258 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 258 V C 2.598 178.683 176.094 -0.015 0.000 1.049 258 V CA 1.650 63.944 62.300 -0.010 0.000 1.024 258 V CB -0.302 31.489 31.823 -0.053 0.000 0.648 258 V HN 0.413 nan 8.190 nan 0.000 0.447 259 K N 0.025 120.422 120.400 -0.005 0.000 2.020 259 K HA -0.285 4.035 4.320 -0.000 0.000 0.212 259 K C 2.119 178.718 176.600 -0.001 0.000 1.050 259 K CA 2.299 58.581 56.287 -0.008 0.000 0.929 259 K CB -0.129 32.371 32.500 0.000 0.000 0.714 259 K HN 0.478 nan 8.250 nan 0.000 0.443 260 E N -0.133 120.072 120.200 0.009 0.000 2.072 260 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 260 E C 1.950 178.557 176.600 0.012 0.000 0.985 260 E CA 1.377 57.784 56.400 0.011 0.000 0.801 260 E CB 0.014 29.723 29.700 0.015 0.000 0.750 260 E HN 0.294 nan 8.360 nan 0.000 0.452 261 M N 0.025 119.635 119.600 0.017 0.000 2.349 261 M HA 0.048 4.528 4.480 -0.000 0.000 0.266 261 M C 2.019 178.330 176.300 0.018 0.000 1.076 261 M CA 0.959 56.273 55.300 0.023 0.000 1.126 261 M CB -0.558 32.062 32.600 0.033 0.000 1.392 261 M HN -0.032 nan 8.290 nan 0.000 0.440 262 S N 0.443 116.144 115.700 0.003 0.000 2.383 262 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 262 S C 2.018 176.624 174.600 0.010 0.000 1.026 262 S CA 0.989 59.189 58.200 -0.000 0.000 0.981 262 S CB -0.143 63.035 63.200 -0.037 0.000 0.818 262 S HN 0.461 nan 8.310 nan 0.000 0.472 263 R N 0.502 121.006 120.500 0.006 0.000 2.092 263 R HA 0.125 4.465 4.340 -0.000 0.000 0.231 263 R C 2.402 178.709 176.300 0.012 0.000 1.119 263 R CA 1.111 57.216 56.100 0.008 0.000 0.970 263 R CB -0.254 30.049 30.300 0.005 0.000 0.864 263 R HN 0.388 nan 8.270 nan 0.000 0.440 264 M N -0.228 119.381 119.600 0.014 0.000 2.099 264 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 264 M C 2.513 178.826 176.300 0.020 0.000 1.067 264 M CA 1.614 56.924 55.300 0.017 0.000 1.124 264 M CB -0.267 32.344 32.600 0.019 0.000 1.353 264 M HN 0.234 nan 8.290 nan 0.000 0.410 265 A N 0.454 123.290 122.820 0.026 0.000 1.883 265 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 265 A C 2.114 179.713 177.584 0.024 0.000 1.186 265 A CA 2.131 54.186 52.037 0.029 0.000 0.624 265 A CB -0.744 18.281 19.000 0.042 0.000 0.822 265 A HN 0.452 nan 8.150 nan 0.000 0.444 266 K N -1.553 118.862 120.400 0.025 0.000 2.103 266 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 266 K C 1.998 178.605 176.600 0.012 0.000 1.048 266 K CA 1.921 58.220 56.287 0.020 0.000 0.930 266 K CB -0.197 32.316 32.500 0.022 0.000 0.716 266 K HN 0.430 nan 8.250 nan 0.000 0.444 267 M N 0.042 119.649 119.600 0.012 0.000 2.193 267 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 267 M C 1.758 178.063 176.300 0.008 0.000 1.071 267 M CA 1.206 56.511 55.300 0.008 0.000 1.140 267 M CB -0.015 32.590 32.600 0.008 0.000 1.369 267 M HN 0.094 nan 8.290 nan 0.000 0.423 268 M N 0.538 120.144 119.600 0.010 0.000 2.082 268 M HA -0.239 4.241 4.480 -0.000 0.000 0.258 268 M C 1.728 178.032 176.300 0.006 0.000 1.071 268 M CA 1.900 57.206 55.300 0.010 0.000 1.103 268 M CB -1.792 30.817 32.600 0.015 0.000 1.307 268 M HN 0.224 nan 8.290 nan 0.000 0.409 269 D N 0.524 120.926 120.400 0.004 0.000 2.192 269 D HA -0.191 4.449 4.640 -0.000 0.000 0.189 269 D C 1.936 178.234 176.300 -0.003 0.000 1.007 269 D CA 2.172 56.171 54.000 -0.002 0.000 0.859 269 D CB -0.476 40.321 40.800 -0.005 0.000 0.936 269 D HN 0.424 nan 8.370 nan 0.000 0.447 270 A N 0.219 123.038 122.820 -0.000 0.000 1.908 270 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 270 A C 2.327 179.910 177.584 -0.002 0.000 1.181 270 A CA 1.743 53.779 52.037 -0.001 0.000 0.627 270 A CB -0.521 18.479 19.000 0.000 0.000 0.818 270 A HN 0.190 nan 8.150 nan 0.000 0.445 271 M N -0.528 119.072 119.600 0.000 0.000 2.123 271 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 271 M C 2.177 178.477 176.300 -0.001 0.000 1.069 271 M CA 1.803 57.103 55.300 0.000 0.000 1.133 271 M CB -0.508 32.093 32.600 0.002 0.000 1.356 271 M HN 0.650 nan 8.290 nan 0.000 0.415 272 I N -2.311 118.258 120.570 -0.001 0.000 3.001 272 I HA 0.184 4.354 4.170 -0.000 0.000 0.268 272 I C 1.065 177.178 176.117 -0.007 0.000 1.267 272 I CA 0.885 62.184 61.300 -0.002 0.000 1.472 272 I CB -0.674 37.327 38.000 0.001 0.000 1.089 272 I HN 0.471 nan 8.210 nan 0.000 0.468 273 G N 1.792 110.588 108.800 -0.007 0.000 2.140 273 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.211 273 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.211 273 G C 0.185 175.078 174.900 -0.013 0.000 1.013 273 G CA 0.286 45.380 45.100 -0.010 0.000 0.705 273 G HN 0.630 nan 8.290 nan 0.000 0.508 274 K N 0.000 120.393 120.400 -0.012 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 274 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543