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 1tws_1_B DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNXXXX XXSDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGESTRPGF AKVSVEEEIK 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 0.000 176.357 176.600 -0.405 0.000 0.988 2 K CA 0.000 56.075 56.287 -0.353 0.000 0.838 2 K CB 0.000 32.206 32.500 -0.489 0.000 1.064 3 W N 4.303 125.536 121.300 -0.112 0.000 2.311 3 W HA 0.222 4.882 4.660 -0.000 0.000 0.310 3 W C 0.388 176.831 176.519 -0.127 0.000 1.274 3 W CA 0.207 57.446 57.345 -0.176 0.000 1.215 3 W CB 0.935 30.181 29.460 -0.358 0.000 1.227 3 W HN 0.365 nan 8.180 nan 0.000 0.523 4 D N 2.426 122.954 120.400 0.213 0.000 2.358 4 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 4 D C -0.416 176.059 176.300 0.292 0.000 1.123 4 D CA -0.143 53.975 54.000 0.196 0.000 0.833 4 D CB -0.690 40.209 40.800 0.164 0.000 0.946 4 D HN 0.428 nan 8.370 nan 0.000 0.505 5 Y N -2.311 118.085 120.300 0.161 0.000 2.625 5 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 5 Y C -1.115 174.828 175.900 0.071 0.000 1.123 5 Y CA -1.463 56.697 58.100 0.099 0.000 1.046 5 Y CB 0.854 39.366 38.460 0.088 0.000 1.299 5 Y HN -0.336 nan 8.280 nan 0.000 0.464 6 D N 1.391 121.862 120.400 0.118 0.000 2.326 6 D HA 0.321 4.961 4.640 -0.000 0.000 0.251 6 D C -0.884 175.513 176.300 0.163 0.000 1.023 6 D CA -0.493 53.519 54.000 0.020 0.000 0.966 6 D CB 2.313 43.137 40.800 0.041 0.000 1.156 6 D HN 0.559 nan 8.370 nan 0.000 0.494 7 L N 1.648 122.917 121.223 0.077 0.000 2.278 7 L HA 0.193 4.533 4.340 -0.000 0.000 0.287 7 L C 0.186 177.124 176.870 0.114 0.000 1.072 7 L CA -0.331 54.591 54.840 0.137 0.000 0.819 7 L CB 0.319 42.450 42.059 0.119 0.000 1.176 7 L HN 0.073 nan 8.230 nan 0.000 0.435 8 R N 3.607 124.181 120.500 0.124 0.000 2.234 8 R HA 0.248 4.588 4.340 -0.000 0.000 0.324 8 R C -0.681 175.684 176.300 0.108 0.000 1.054 8 R CA -0.285 55.876 56.100 0.102 0.000 0.912 8 R CB 0.871 31.226 30.300 0.092 0.000 1.030 8 R HN 0.587 nan 8.270 nan 0.000 0.455 9 C N 2.907 122.273 119.300 0.110 0.000 3.401 9 C HA 0.379 4.839 4.460 -0.000 0.000 0.204 9 C C 1.262 176.342 174.990 0.150 0.000 1.522 9 C CA -0.249 58.854 59.018 0.142 0.000 1.409 9 C CB -0.386 27.422 27.740 0.113 0.000 1.967 9 C HN 1.120 nan 8.230 nan 0.000 0.496 10 G N 3.034 111.913 108.800 0.131 0.000 2.557 10 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.292 10 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.292 10 G C 0.802 175.670 174.900 -0.053 0.000 1.162 10 G CA 0.766 45.920 45.100 0.090 0.000 0.964 10 G HN 0.648 nan 8.290 nan 0.000 0.541 11 E N -0.039 120.019 120.200 -0.236 0.000 2.482 11 E HA 0.210 4.560 4.350 -0.000 0.000 0.196 11 E C 0.386 176.693 176.600 -0.488 0.000 1.047 11 E CA 0.551 56.706 56.400 -0.408 0.000 0.869 11 E CB -0.009 29.347 29.700 -0.574 0.000 0.836 11 E HN 0.590 nan 8.360 nan 0.000 0.520 12 Y N 0.731 120.992 120.300 -0.066 0.000 2.420 12 Y HA 0.403 4.953 4.550 -0.000 0.000 0.334 12 Y C 0.203 176.078 175.900 -0.041 0.000 1.094 12 Y CA -0.987 57.064 58.100 -0.081 0.000 1.126 12 Y CB 2.089 40.443 38.460 -0.175 0.000 1.217 12 Y HN -0.276 nan 8.280 nan 0.000 0.462 13 T N 4.252 118.892 114.554 0.142 0.000 2.824 13 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 13 T C -0.838 173.895 174.700 0.056 0.000 0.993 13 T CA -0.721 61.428 62.100 0.082 0.000 0.967 13 T CB 0.613 69.514 68.868 0.054 0.000 0.960 13 T HN 0.374 nan 8.240 nan 0.000 0.441 14 L N 3.783 125.024 121.223 0.031 0.000 2.298 14 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 14 L C 0.477 177.297 176.870 -0.083 0.000 1.013 14 L CA -0.887 53.937 54.840 -0.028 0.000 0.824 14 L CB 1.059 43.121 42.059 0.004 0.000 1.221 14 L HN 0.524 nan 8.230 nan 0.000 0.418 15 N N 3.507 122.138 118.700 -0.115 0.000 2.470 15 N HA 0.162 4.902 4.740 -0.000 0.000 0.268 15 N C 0.535 175.912 175.510 -0.222 0.000 1.136 15 N CA -0.083 52.887 53.050 -0.134 0.000 0.961 15 N CB 1.467 39.898 38.487 -0.093 0.000 1.067 15 N HN 0.640 nan 8.380 nan 0.000 0.468 16 L N 2.931 124.005 121.223 -0.247 0.000 2.509 16 L HA 0.098 4.438 4.340 -0.000 0.000 0.222 16 L C 1.411 178.214 176.870 -0.112 0.000 1.123 16 L CA 0.221 54.856 54.840 -0.342 0.000 0.856 16 L CB -0.033 41.634 42.059 -0.653 0.000 0.985 16 L HN 0.519 nan 8.230 nan 0.000 0.456 17 N N -0.337 118.341 118.700 -0.036 0.000 2.415 17 N HA -0.091 4.649 4.740 -0.000 0.000 0.174 17 N C 1.744 177.233 175.510 -0.035 0.000 1.048 17 N CA 0.575 53.638 53.050 0.021 0.000 0.895 17 N CB 0.225 38.730 38.487 0.030 0.000 1.036 17 N HN 0.378 nan 8.380 nan 0.000 0.449 18 E N 2.351 122.509 120.200 -0.070 0.000 2.106 18 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 18 E C 0.457 177.010 176.600 -0.078 0.000 0.984 18 E CA 1.213 57.572 56.400 -0.068 0.000 0.806 18 E CB 0.105 29.773 29.700 -0.055 0.000 0.750 18 E HN 0.397 nan 8.360 nan 0.000 0.458 19 K N -0.738 119.588 120.400 -0.124 0.000 2.625 19 K HA 0.260 4.580 4.320 -0.000 0.000 0.284 19 K C -1.229 175.264 176.600 -0.178 0.000 0.984 19 K CA -0.644 55.571 56.287 -0.121 0.000 0.865 19 K CB 0.874 33.311 32.500 -0.105 0.000 1.468 19 K HN -0.199 nan 8.250 nan 0.000 0.407 20 T N 2.312 116.792 114.554 -0.124 0.000 2.916 20 T HA 0.200 4.550 4.350 -0.000 0.000 0.303 20 T C 0.175 174.769 174.700 -0.175 0.000 1.025 20 T CA -0.178 61.837 62.100 -0.141 0.000 1.142 20 T CB 0.007 68.847 68.868 -0.048 0.000 0.947 20 T HN 0.293 nan 8.240 nan 0.000 0.544 21 L N 4.188 125.251 121.223 -0.266 0.000 2.292 21 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 21 L C -0.018 176.938 176.870 0.143 0.000 1.065 21 L CA -0.924 53.801 54.840 -0.192 0.000 0.806 21 L CB 0.785 42.627 42.059 -0.361 0.000 1.175 21 L HN 0.405 nan 8.230 nan 0.000 0.431 22 I N 4.317 125.128 120.570 0.403 0.000 2.304 22 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 22 I C 0.065 176.272 176.117 0.149 0.000 1.018 22 I CA -0.238 61.189 61.300 0.211 0.000 1.260 22 I CB 1.291 39.361 38.000 0.117 0.000 1.390 22 I HN 0.704 nan 8.210 nan 0.000 0.475 23 M N 5.958 125.622 119.600 0.106 0.000 2.063 23 M HA 0.525 5.005 4.480 -0.000 0.000 0.348 23 M C 0.129 176.414 176.300 -0.025 0.000 1.180 23 M CA -0.334 54.989 55.300 0.039 0.000 1.059 23 M CB 0.931 33.549 32.600 0.030 0.000 1.544 23 M HN 0.687 nan 8.290 nan 0.000 0.447 24 G N 5.996 114.757 108.800 -0.065 0.000 2.353 24 G HA2 0.510 4.470 3.960 -0.000 0.000 0.284 24 G HA3 0.510 4.470 3.960 -0.000 0.000 0.284 24 G C -0.545 174.281 174.900 -0.123 0.000 1.172 24 G CA -0.711 44.326 45.100 -0.105 0.000 0.854 24 G HN 0.834 nan 8.290 nan 0.000 0.485 25 I N 2.202 122.687 120.570 -0.143 0.000 2.337 25 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 25 I C -0.010 176.095 176.117 -0.019 0.000 1.046 25 I CA -0.301 60.914 61.300 -0.141 0.000 1.324 25 I CB 1.291 39.085 38.000 -0.343 0.000 1.409 25 I HN 0.181 nan 8.210 nan 0.000 0.494 26 L N 8.295 129.513 121.223 -0.008 0.000 2.264 26 L HA 0.379 4.719 4.340 -0.000 0.000 0.289 26 L C -0.026 176.882 176.870 0.063 0.000 1.044 26 L CA -0.026 54.871 54.840 0.095 0.000 0.807 26 L CB 0.189 42.269 42.059 0.035 0.000 1.192 26 L HN 0.603 nan 8.230 nan 0.000 0.425 35 D N 0.867 121.269 120.400 0.005 0.000 2.347 35 D HA 0.336 4.976 4.640 -0.000 0.000 0.215 35 D C 1.032 177.331 176.300 -0.001 0.000 0.976 35 D CA 1.827 55.828 54.000 0.002 0.000 0.884 35 D CB 0.231 41.032 40.800 0.001 0.000 0.915 35 D HN 1.223 nan 8.370 nan 0.000 0.526 36 G N -1.533 107.267 108.800 0.000 0.000 2.317 36 G HA2 0.304 4.264 3.960 -0.000 0.000 0.445 36 G HA3 0.304 4.264 3.960 -0.000 0.000 0.445 36 G C 0.475 175.376 174.900 0.002 0.000 1.486 36 G CA -0.192 44.906 45.100 -0.003 0.000 0.991 36 G HN 0.305 nan 8.290 nan 0.000 0.660 37 G N -0.974 107.827 108.800 0.000 0.000 2.176 37 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.253 37 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.253 37 G C 0.885 175.800 174.900 0.025 0.000 0.979 37 G CA 1.136 46.242 45.100 0.009 0.000 0.641 37 G HN 1.878 nan 8.290 nan 0.000 0.530 38 S N -0.991 114.724 115.700 0.025 0.000 2.573 38 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 38 S C 1.064 175.705 174.600 0.067 0.000 1.346 38 S CA 0.321 58.551 58.200 0.050 0.000 1.034 38 S CB 0.580 63.800 63.200 0.033 0.000 0.879 38 S HN 0.582 nan 8.310 nan 0.000 0.528 39 Y N 3.311 123.610 120.300 -0.001 0.000 2.163 39 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 39 Y C 1.987 177.888 175.900 0.001 0.000 1.136 39 Y CA 1.922 60.022 58.100 -0.000 0.000 1.147 39 Y CB -0.302 38.158 38.460 -0.000 0.000 0.987 39 Y HN 0.646 nan 8.280 nan 0.000 0.509 40 N N 0.577 119.216 118.700 -0.102 0.000 2.188 40 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 40 N C 1.780 177.178 175.510 -0.187 0.000 1.018 40 N CA 1.745 54.687 53.050 -0.180 0.000 0.858 40 N CB -0.368 38.111 38.487 -0.014 0.000 0.989 40 N HN 0.783 nan 8.380 nan 0.000 0.426 41 E N 0.590 120.721 120.200 -0.114 0.000 2.112 41 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 41 E C 1.829 178.364 176.600 -0.108 0.000 0.979 41 E CA 0.726 57.072 56.400 -0.090 0.000 0.814 41 E CB -0.302 29.369 29.700 -0.048 0.000 0.762 41 E HN -0.053 nan 8.360 nan 0.000 0.460 42 V N 2.058 121.899 119.914 -0.122 0.000 2.427 42 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 42 V C 2.137 178.136 176.094 -0.158 0.000 1.051 42 V CA 2.153 64.390 62.300 -0.105 0.000 1.048 42 V CB -0.656 31.131 31.823 -0.059 0.000 0.666 42 V HN 0.321 nan 8.190 nan 0.000 0.456 43 D N 0.502 120.708 120.400 -0.324 0.000 2.117 43 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 43 D C 2.113 178.297 176.300 -0.194 0.000 0.987 43 D CA 1.523 55.309 54.000 -0.358 0.000 0.829 43 D CB -0.122 40.199 40.800 -0.800 0.000 0.961 43 D HN 0.363 nan 8.370 nan 0.000 0.460 44 A N 0.343 123.060 122.820 -0.172 0.000 1.933 44 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 44 A C 2.357 179.924 177.584 -0.029 0.000 1.175 44 A CA 2.068 54.050 52.037 -0.091 0.000 0.628 44 A CB -1.001 17.945 19.000 -0.090 0.000 0.814 44 A HN 0.329 nan 8.150 nan 0.000 0.444 45 A N -0.688 122.114 122.820 -0.030 0.000 1.898 45 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 45 A C 2.224 179.820 177.584 0.019 0.000 1.181 45 A CA 1.714 53.761 52.037 0.017 0.000 0.620 45 A CB -0.802 18.193 19.000 -0.008 0.000 0.819 45 A HN 0.355 nan 8.150 nan 0.000 0.442 46 V N -0.144 119.761 119.914 -0.015 0.000 2.358 46 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 46 V C 2.637 178.732 176.094 0.002 0.000 1.047 46 V CA 2.138 64.431 62.300 -0.012 0.000 1.035 46 V CB -0.763 31.047 31.823 -0.020 0.000 0.658 46 V HN 0.517 nan 8.190 nan 0.000 0.452 47 R N -0.953 119.551 120.500 0.006 0.000 2.073 47 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 47 R C 2.392 178.734 176.300 0.070 0.000 1.134 47 R CA 1.844 57.958 56.100 0.023 0.000 0.952 47 R CB -0.574 29.732 30.300 0.010 0.000 0.850 47 R HN 0.652 nan 8.270 nan 0.000 0.433 48 H N -0.036 119.014 119.070 -0.033 0.000 2.353 48 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 48 H C 1.885 177.196 175.328 -0.028 0.000 1.090 48 H CA 1.291 57.323 56.048 -0.026 0.000 1.327 48 H CB 0.169 29.916 29.762 -0.024 0.000 1.383 48 H HN 0.300 nan 8.280 nan 0.000 0.508 49 A N 1.082 123.855 122.820 -0.077 0.000 1.969 49 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 49 A C 2.341 179.860 177.584 -0.108 0.000 1.169 49 A CA 1.356 53.307 52.037 -0.144 0.000 0.635 49 A CB -0.254 18.697 19.000 -0.082 0.000 0.810 49 A HN 0.402 nan 8.150 nan 0.000 0.445 50 K N -0.553 119.814 120.400 -0.055 0.000 2.025 50 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 50 K C 2.131 178.703 176.600 -0.047 0.000 1.049 50 K CA 1.405 57.667 56.287 -0.042 0.000 0.933 50 K CB -0.166 32.325 32.500 -0.016 0.000 0.714 50 K HN 0.698 nan 8.250 nan 0.000 0.438 51 E N 1.032 121.214 120.200 -0.030 0.000 2.070 51 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 51 E C 2.022 178.583 176.600 -0.065 0.000 1.004 51 E CA 1.415 57.804 56.400 -0.019 0.000 0.805 51 E CB 0.025 29.754 29.700 0.048 0.000 0.744 51 E HN 0.239 nan 8.360 nan 0.000 0.451 52 M N 0.042 119.560 119.600 -0.136 0.000 2.175 52 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 52 M C 2.607 178.822 176.300 -0.142 0.000 1.063 52 M CA 1.039 56.241 55.300 -0.163 0.000 1.119 52 M CB -0.266 32.174 32.600 -0.266 0.000 1.377 52 M HN 0.073 nan 8.290 nan 0.000 0.415 53 R N 1.046 121.465 120.500 -0.134 0.000 2.083 53 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 53 R C 1.192 177.430 176.300 -0.104 0.000 1.137 53 R CA 2.068 58.092 56.100 -0.126 0.000 0.951 53 R CB -0.537 29.701 30.300 -0.102 0.000 0.851 53 R HN 0.327 nan 8.270 nan 0.000 0.434 54 D N 0.596 120.951 120.400 -0.074 0.000 2.218 54 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 54 D C 1.319 177.584 176.300 -0.058 0.000 0.976 54 D CA 0.909 54.876 54.000 -0.055 0.000 0.853 54 D CB -0.057 40.722 40.800 -0.034 0.000 0.939 54 D HN 0.259 nan 8.370 nan 0.000 0.481 55 E N -0.549 119.611 120.200 -0.067 0.000 2.479 55 E HA 0.208 4.558 4.350 -0.000 0.000 0.193 55 E C 1.170 177.719 176.600 -0.085 0.000 1.049 55 E CA 0.227 56.592 56.400 -0.059 0.000 0.870 55 E CB 0.528 30.203 29.700 -0.043 0.000 0.944 55 E HN 0.300 nan 8.360 nan 0.000 0.492 56 G N 0.676 109.397 108.800 -0.133 0.000 2.141 56 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.164 56 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.164 56 G C 0.362 175.038 174.900 -0.373 0.000 1.009 56 G CA -0.076 44.901 45.100 -0.206 0.000 0.677 56 G HN 0.429 nan 8.290 nan 0.000 0.508 57 A N -0.532 122.102 122.820 -0.310 0.000 2.371 57 A HA 0.726 5.046 4.320 -0.000 0.000 0.257 57 A C 0.700 178.017 177.584 -0.445 0.000 1.089 57 A CA 0.688 52.535 52.037 -0.316 0.000 0.794 57 A CB 0.363 19.250 19.000 -0.188 0.000 1.029 57 A HN 0.582 nan 8.150 nan 0.000 0.488 58 H N 0.692 119.724 119.070 -0.064 0.000 2.729 58 H HA 0.412 4.968 4.556 -0.000 0.000 0.263 58 H C -0.335 174.930 175.328 -0.104 0.000 0.961 58 H CA 0.398 56.398 56.048 -0.080 0.000 1.217 58 H CB 0.412 30.144 29.762 -0.050 0.000 1.447 58 H HN 0.515 nan 8.280 nan 0.000 0.496 59 I N 1.270 121.844 120.570 0.007 0.000 2.722 59 I HA 0.227 4.397 4.170 -0.000 0.000 0.295 59 I C -1.135 174.943 176.117 -0.066 0.000 1.161 59 I CA -0.990 60.289 61.300 -0.034 0.000 1.032 59 I CB 3.164 41.177 38.000 0.023 0.000 1.244 59 I HN -0.063 nan 8.210 nan 0.000 0.421 60 I N 3.270 123.793 120.570 -0.079 0.000 2.339 60 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 60 I C -0.667 175.415 176.117 -0.058 0.000 0.994 60 I CA -0.173 61.078 61.300 -0.082 0.000 1.191 60 I CB 1.231 39.178 38.000 -0.087 0.000 1.343 60 I HN 0.550 nan 8.210 nan 0.000 0.458 61 D N 7.329 127.690 120.400 -0.066 0.000 2.303 61 D HA 0.523 5.163 4.640 -0.000 0.000 0.236 61 D C -0.682 175.587 176.300 -0.051 0.000 1.068 61 D CA -0.227 53.739 54.000 -0.058 0.000 0.830 61 D CB 1.072 41.831 40.800 -0.069 0.000 1.109 61 D HN 0.316 nan 8.370 nan 0.000 0.496 62 I N 3.227 123.772 120.570 -0.043 0.000 2.389 62 I HA 0.537 4.707 4.170 -0.000 0.000 0.288 62 I C 0.546 176.639 176.117 -0.040 0.000 0.999 62 I CA -0.906 60.373 61.300 -0.035 0.000 1.129 62 I CB 2.048 40.029 38.000 -0.033 0.000 1.288 62 I HN 0.394 nan 8.210 nan 0.000 0.444 63 G N 3.648 112.426 108.800 -0.037 0.000 2.495 63 G HA2 0.627 4.587 3.960 -0.000 0.000 0.318 63 G HA3 0.627 4.587 3.960 -0.000 0.000 0.318 63 G C -0.088 174.784 174.900 -0.046 0.000 1.257 63 G CA -0.543 44.529 45.100 -0.046 0.000 0.962 63 G HN 0.713 nan 8.290 nan 0.000 0.483 64 G N -0.046 108.721 108.800 -0.056 0.000 2.489 64 G HA2 0.331 4.291 3.960 -0.000 0.000 0.271 64 G HA3 0.331 4.291 3.960 -0.000 0.000 0.271 64 G C 0.681 175.550 174.900 -0.051 0.000 1.427 64 G CA -0.145 44.924 45.100 -0.051 0.000 1.057 64 G HN 0.594 nan 8.290 nan 0.000 0.532 65 E N -0.777 119.400 120.200 -0.038 0.000 2.072 65 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 65 E C 2.638 179.225 176.600 -0.022 0.000 0.982 65 E CA 1.137 57.521 56.400 -0.026 0.000 0.803 65 E CB -0.168 29.529 29.700 -0.006 0.000 0.755 65 E HN 0.366 nan 8.360 nan 0.000 0.453 66 S N 0.464 116.161 115.700 -0.005 0.000 2.440 66 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 66 S C 0.878 175.535 174.600 0.095 0.000 1.010 66 S CA 1.021 59.257 58.200 0.059 0.000 0.972 66 S CB -0.235 62.972 63.200 0.011 0.000 0.774 66 S HN 0.136 nan 8.310 nan 0.000 0.501 67 T N 2.118 116.646 114.554 -0.044 0.000 2.936 67 T HA 0.386 4.736 4.350 -0.000 0.000 0.282 67 T C -0.265 174.120 174.700 -0.525 0.000 1.003 67 T CA -0.949 61.077 62.100 -0.122 0.000 1.005 67 T CB 0.900 69.744 68.868 -0.041 0.000 1.097 67 T HN 0.519 nan 8.240 nan 0.000 0.532 68 R N 0.995 121.021 120.500 -0.791 0.000 3.236 68 R HA 0.032 4.372 4.340 -0.000 0.000 0.350 68 R C -2.421 173.693 176.300 -0.309 0.000 0.770 68 R CA -0.352 55.247 56.100 -0.835 0.000 1.049 68 R CB -0.659 29.576 30.300 -0.107 0.000 0.909 68 R HN 0.374 nan 8.270 nan 0.000 0.381 69 P HA 0.169 nan 4.420 nan 0.000 0.230 69 P C 0.920 178.152 177.300 -0.114 0.000 1.076 69 P CA 0.564 63.587 63.100 -0.129 0.000 1.022 69 P CB 0.442 32.133 31.700 -0.015 0.000 0.996 70 G N -1.038 107.689 108.800 -0.122 0.000 2.744 70 G HA2 0.007 3.967 3.960 -0.000 0.000 0.211 70 G HA3 0.007 3.967 3.960 -0.000 0.000 0.211 70 G C 0.133 175.154 174.900 0.202 0.000 1.146 70 G CA -0.180 44.956 45.100 0.059 0.000 0.787 70 G HN 0.039 nan 8.290 nan 0.000 0.534 71 F N -0.260 119.751 119.950 0.102 0.000 3.100 71 F HA -0.225 4.302 4.527 -0.000 0.000 0.283 71 F C 1.627 177.493 175.800 0.109 0.000 0.900 71 F CA -0.324 57.755 58.000 0.132 0.000 1.010 71 F CB -2.001 37.083 39.000 0.140 0.000 1.029 71 F HN 0.337 nan 8.300 nan 0.000 0.637 72 A N -0.020 122.903 122.820 0.172 0.000 2.429 72 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 72 A C 0.845 178.504 177.584 0.126 0.000 1.088 72 A CA -0.191 51.922 52.037 0.127 0.000 0.784 72 A CB 0.389 19.432 19.000 0.072 0.000 1.038 72 A HN 0.382 nan 8.150 nan 0.000 0.501 73 K N -0.772 119.687 120.400 0.099 0.000 2.149 73 K HA 0.342 4.662 4.320 -0.000 0.000 0.245 73 K C 1.145 177.783 176.600 0.062 0.000 1.024 73 K CA 0.122 56.462 56.287 0.088 0.000 0.899 73 K CB 0.747 33.290 32.500 0.071 0.000 1.038 73 K HN 0.563 nan 8.250 nan 0.000 0.496 74 V N -2.081 117.865 119.914 0.054 0.000 3.263 74 V HA 0.210 4.330 4.120 -0.000 0.000 0.208 74 V C 0.375 176.478 176.094 0.016 0.000 1.184 74 V CA -0.104 62.217 62.300 0.035 0.000 1.341 74 V CB -0.401 31.447 31.823 0.041 0.000 1.238 74 V HN 0.854 nan 8.190 nan 0.000 0.504 75 S N -0.123 115.585 115.700 0.013 0.000 3.314 75 S HA -0.130 4.340 4.470 -0.000 0.000 0.833 75 S C 0.570 175.163 174.600 -0.011 0.000 1.013 75 S CA 0.690 58.891 58.200 0.003 0.000 1.246 75 S CB -0.523 62.679 63.200 0.003 0.000 1.104 75 S HN 2.219 nan 8.310 nan 0.000 0.378 76 V N 2.988 122.892 119.914 -0.018 0.000 2.490 76 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 76 V C 2.012 178.089 176.094 -0.028 0.000 1.061 76 V CA 2.370 64.649 62.300 -0.034 0.000 1.064 76 V CB -0.682 31.120 31.823 -0.035 0.000 0.670 76 V HN 0.834 nan 8.190 nan 0.000 0.461 77 E N 1.016 121.205 120.200 -0.017 0.000 2.072 77 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 77 E C 2.244 178.835 176.600 -0.015 0.000 0.985 77 E CA 1.744 58.135 56.400 -0.015 0.000 0.801 77 E CB -0.330 29.365 29.700 -0.008 0.000 0.750 77 E HN 0.821 nan 8.360 nan 0.000 0.452 78 E N -0.087 120.106 120.200 -0.012 0.000 2.358 78 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 78 E C 1.723 178.312 176.600 -0.017 0.000 1.010 78 E CA 0.536 56.930 56.400 -0.010 0.000 0.856 78 E CB 0.116 29.814 29.700 -0.003 0.000 0.795 78 E HN 0.302 nan 8.360 nan 0.000 0.504 79 E N 0.846 121.030 120.200 -0.026 0.000 2.170 79 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 79 E C 1.937 178.512 176.600 -0.041 0.000 0.981 79 E CA 0.289 56.666 56.400 -0.038 0.000 0.830 79 E CB 0.169 29.835 29.700 -0.057 0.000 0.775 79 E HN 0.172 nan 8.360 nan 0.000 0.470 80 I N 1.035 121.582 120.570 -0.038 0.000 2.202 80 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 80 I C 2.284 178.383 176.117 -0.031 0.000 1.091 80 I CA 1.134 62.411 61.300 -0.038 0.000 1.368 80 I CB -0.036 37.944 38.000 -0.034 0.000 1.058 80 I HN 0.009 nan 8.210 nan 0.000 0.410 81 K N 0.034 120.420 120.400 -0.023 0.000 2.209 81 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 81 K C 2.247 178.837 176.600 -0.017 0.000 1.048 81 K CA 1.066 57.343 56.287 -0.017 0.000 0.940 81 K CB -0.036 32.457 32.500 -0.011 0.000 0.729 81 K HN 0.251 nan 8.250 nan 0.000 0.451 82 R N -0.127 120.361 120.500 -0.021 0.000 2.080 82 R HA 0.009 4.349 4.340 -0.000 0.000 0.222 82 R C 2.235 178.520 176.300 -0.026 0.000 1.107 82 R CA 0.690 56.778 56.100 -0.021 0.000 0.980 82 R CB -0.112 30.176 30.300 -0.021 0.000 0.879 82 R HN 0.026 nan 8.270 nan 0.000 0.439 83 V N 0.415 120.309 119.914 -0.033 0.000 2.599 83 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 83 V C 2.190 178.261 176.094 -0.039 0.000 1.046 83 V CA 0.973 63.250 62.300 -0.038 0.000 1.065 83 V CB 0.319 32.113 31.823 -0.048 0.000 0.703 83 V HN 0.040 nan 8.190 nan 0.000 0.464 84 V N 0.887 120.777 119.914 -0.040 0.000 2.295 84 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 84 V C -0.011 176.063 176.094 -0.033 0.000 1.049 84 V CA 2.630 64.904 62.300 -0.043 0.000 1.024 84 V CB -1.636 30.161 31.823 -0.042 0.000 0.648 84 V HN 0.500 nan 8.190 nan 0.000 0.447 85 P HA -0.158 nan 4.420 nan 0.000 0.218 85 P C 1.926 179.216 177.300 -0.017 0.000 1.148 85 P CA 1.616 64.707 63.100 -0.016 0.000 0.822 85 P CB -0.083 31.612 31.700 -0.009 0.000 0.784 86 M N -1.851 117.735 119.600 -0.023 0.000 2.132 86 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 86 M C 2.081 178.368 176.300 -0.023 0.000 1.065 86 M CA 1.736 57.022 55.300 -0.023 0.000 1.122 86 M CB -0.793 31.793 32.600 -0.024 0.000 1.365 86 M HN -0.085 nan 8.290 nan 0.000 0.411 87 I N 0.187 120.739 120.570 -0.031 0.000 2.179 87 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 87 I C 2.503 178.603 176.117 -0.029 0.000 1.088 87 I CA 1.488 62.766 61.300 -0.037 0.000 1.357 87 I CB -0.475 37.489 38.000 -0.060 0.000 1.051 87 I HN 0.372 nan 8.210 nan 0.000 0.409 88 Q N 0.655 120.439 119.800 -0.028 0.000 2.030 88 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 88 Q C 2.503 178.501 176.000 -0.002 0.000 0.986 88 Q CA 1.960 57.752 55.803 -0.018 0.000 0.843 88 Q CB -0.396 28.332 28.738 -0.016 0.000 0.904 88 Q HN 0.594 nan 8.270 nan 0.000 0.420 89 A N 0.324 123.144 122.820 -0.001 0.000 1.902 89 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 89 A C 2.353 179.942 177.584 0.008 0.000 1.181 89 A CA 1.424 53.465 52.037 0.006 0.000 0.623 89 A CB -0.692 18.310 19.000 0.003 0.000 0.818 89 A HN 0.216 nan 8.150 nan 0.000 0.443 90 V N 0.812 120.727 119.914 0.002 0.000 2.358 90 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 90 V C 3.020 179.129 176.094 0.026 0.000 1.047 90 V CA 2.307 64.610 62.300 0.005 0.000 1.035 90 V CB -0.877 30.942 31.823 -0.006 0.000 0.658 90 V HN 0.822 nan 8.190 nan 0.000 0.452 91 S N 0.510 116.233 115.700 0.037 0.000 2.382 91 S HA -0.290 4.180 4.470 -0.000 0.000 0.228 91 S C 2.052 176.704 174.600 0.087 0.000 1.027 91 S CA 1.899 60.149 58.200 0.084 0.000 0.991 91 S CB -0.446 62.791 63.200 0.062 0.000 0.823 91 S HN 0.657 nan 8.310 nan 0.000 0.469 92 K N 1.042 121.473 120.400 0.051 0.000 2.155 92 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 92 K C 1.640 178.267 176.600 0.046 0.000 1.052 92 K CA 1.407 57.723 56.287 0.047 0.000 0.948 92 K CB -0.078 32.440 32.500 0.030 0.000 0.728 92 K HN 0.580 nan 8.250 nan 0.000 0.448 93 E N -0.038 120.185 120.200 0.038 0.000 2.473 93 E HA 0.080 4.430 4.350 -0.000 0.000 0.204 93 E C -0.630 175.985 176.600 0.025 0.000 0.994 93 E CA -0.060 56.358 56.400 0.029 0.000 0.945 93 E CB 1.460 31.173 29.700 0.021 0.000 0.990 93 E HN -0.033 nan 8.360 nan 0.000 0.493 94 V N 2.342 122.272 119.914 0.027 0.000 2.525 94 V HA 0.168 4.288 4.120 -0.000 0.000 0.299 94 V C -0.265 175.842 176.094 0.021 0.000 1.034 94 V CA -0.896 61.408 62.300 0.006 0.000 0.863 94 V CB 1.889 33.698 31.823 -0.025 0.000 0.999 94 V HN -0.038 nan 8.190 nan 0.000 0.423 95 K N 4.786 125.200 120.400 0.022 0.000 2.518 95 K HA 0.471 4.791 4.320 -0.000 0.000 0.244 95 K C -0.974 175.519 176.600 -0.178 0.000 1.232 95 K CA -0.232 56.106 56.287 0.085 0.000 1.189 95 K CB 0.126 32.717 32.500 0.152 0.000 1.737 95 K HN 0.279 nan 8.250 nan 0.000 0.333 96 L N 1.520 122.495 121.223 -0.413 0.000 2.376 96 L HA 0.507 4.847 4.340 -0.000 0.000 0.258 96 L C -2.425 173.880 176.870 -0.941 0.000 1.013 96 L CA -2.618 51.788 54.840 -0.722 0.000 0.822 96 L CB 2.038 43.899 42.059 -0.331 0.000 1.388 96 L HN 0.079 nan 8.230 nan 0.000 0.413 97 P HA 0.245 nan 4.420 nan 0.000 0.268 97 P C -0.726 176.516 177.300 -0.097 0.000 1.205 97 P CA 0.172 62.925 63.100 -0.579 0.000 0.771 97 P CB 0.643 32.125 31.700 -0.363 0.000 0.858 98 I N 1.596 122.345 120.570 0.299 0.000 2.441 98 I HA 0.256 4.426 4.170 -0.000 0.000 0.295 98 I C 0.545 176.730 176.117 0.113 0.000 0.994 98 I CA -0.561 60.833 61.300 0.156 0.000 1.144 98 I CB 1.805 39.884 38.000 0.132 0.000 1.314 98 I HN 0.321 nan 8.210 nan 0.000 0.445 99 S N 5.873 121.585 115.700 0.020 0.000 2.501 99 S HA 0.636 5.106 4.470 -0.000 0.000 0.301 99 S C -0.701 173.880 174.600 -0.033 0.000 1.096 99 S CA -0.755 57.438 58.200 -0.012 0.000 1.063 99 S CB 2.168 65.341 63.200 -0.045 0.000 1.042 99 S HN 0.469 nan 8.310 nan 0.000 0.494 100 I N 2.082 122.626 120.570 -0.043 0.000 2.304 100 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 100 I C -0.614 175.474 176.117 -0.049 0.000 1.018 100 I CA -0.607 60.662 61.300 -0.052 0.000 1.260 100 I CB 0.872 38.834 38.000 -0.065 0.000 1.390 100 I HN 0.781 nan 8.210 nan 0.000 0.475 101 D N 5.789 126.159 120.400 -0.049 0.000 2.483 101 D HA 0.273 4.913 4.640 -0.000 0.000 0.220 101 D C -0.701 175.576 176.300 -0.039 0.000 1.173 101 D CA 0.317 54.292 54.000 -0.042 0.000 0.964 101 D CB 0.061 40.835 40.800 -0.044 0.000 1.046 101 D HN 0.593 nan 8.370 nan 0.000 0.517 102 T N 2.283 116.821 114.554 -0.028 0.000 2.889 102 T HA 0.251 4.601 4.350 -0.000 0.000 0.315 102 T C -0.063 174.658 174.700 0.034 0.000 1.291 102 T CA -0.697 61.365 62.100 -0.063 0.000 1.028 102 T CB 0.496 69.293 68.868 -0.118 0.000 1.235 102 T HN 0.242 nan 8.240 nan 0.000 0.491 103 Y N 1.237 121.590 120.300 0.087 0.000 2.458 103 Y HA 0.589 5.139 4.550 -0.000 0.000 0.256 103 Y C 0.346 176.299 175.900 0.087 0.000 1.159 103 Y CA -0.757 57.419 58.100 0.127 0.000 1.261 103 Y CB -0.103 38.531 38.460 0.291 0.000 1.119 103 Y HN 0.221 nan 8.280 nan 0.000 0.524 104 K N 0.745 121.048 120.400 -0.161 0.000 2.159 104 K HA 0.629 4.949 4.320 -0.000 0.000 0.266 104 K C 0.728 177.311 176.600 -0.028 0.000 0.975 104 K CA -0.017 56.214 56.287 -0.092 0.000 0.865 104 K CB 1.866 34.245 32.500 -0.202 0.000 1.087 104 K HN 0.154 nan 8.250 nan 0.000 0.446 105 A N 2.167 124.996 122.820 0.015 0.000 1.933 105 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 105 A C 2.047 179.642 177.584 0.017 0.000 1.175 105 A CA 1.750 53.805 52.037 0.029 0.000 0.628 105 A CB -0.284 18.741 19.000 0.042 0.000 0.814 105 A HN 0.836 nan 8.150 nan 0.000 0.444 106 E N -0.255 119.945 120.200 0.000 0.000 2.112 106 E HA -0.056 4.293 4.350 -0.000 0.000 0.190 106 E C 1.810 178.395 176.600 -0.024 0.000 0.979 106 E CA 1.175 57.574 56.400 -0.002 0.000 0.814 106 E CB -0.326 29.371 29.700 -0.004 0.000 0.762 106 E HN 0.227 nan 8.360 nan 0.000 0.460 107 V N 0.980 120.865 119.914 -0.048 0.000 2.392 107 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 107 V C 2.353 178.409 176.094 -0.064 0.000 1.059 107 V CA 1.899 64.159 62.300 -0.066 0.000 1.051 107 V CB -0.980 30.784 31.823 -0.097 0.000 0.658 107 V HN 0.430 nan 8.190 nan 0.000 0.455 108 A N -0.298 122.493 122.820 -0.048 0.000 1.898 108 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 108 A C 2.359 179.903 177.584 -0.066 0.000 1.181 108 A CA 1.986 53.995 52.037 -0.046 0.000 0.620 108 A CB -0.439 18.557 19.000 -0.008 0.000 0.819 108 A HN 0.524 nan 8.150 nan 0.000 0.442 109 K N -0.630 119.756 120.400 -0.022 0.000 1.985 109 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 109 K C 2.153 178.676 176.600 -0.127 0.000 1.047 109 K CA 1.624 57.898 56.287 -0.023 0.000 0.932 109 K CB -0.255 32.301 32.500 0.094 0.000 0.716 109 K HN 0.436 nan 8.250 nan 0.000 0.439 110 Q N -0.013 119.740 119.800 -0.079 0.000 2.135 110 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 110 Q C 2.109 178.036 176.000 -0.122 0.000 0.981 110 Q CA 1.521 57.271 55.803 -0.088 0.000 0.856 110 Q CB -0.301 28.402 28.738 -0.058 0.000 0.902 110 Q HN 0.460 nan 8.270 nan 0.000 0.425 111 A N 0.723 123.468 122.820 -0.125 0.000 1.969 111 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 111 A C 2.127 179.594 177.584 -0.194 0.000 1.169 111 A CA 0.938 52.895 52.037 -0.133 0.000 0.635 111 A CB -0.508 18.426 19.000 -0.110 0.000 0.810 111 A HN 0.291 nan 8.150 nan 0.000 0.445 112 I N -0.450 119.955 120.570 -0.275 0.000 2.406 112 I HA -0.146 4.024 4.170 -0.000 0.000 0.249 112 I C 2.204 178.075 176.117 -0.409 0.000 1.122 112 I CA 0.854 61.913 61.300 -0.403 0.000 1.431 112 I CB -0.244 37.376 38.000 -0.634 0.000 1.087 112 I HN 0.283 nan 8.210 nan 0.000 0.424 113 E N 1.106 121.089 120.200 -0.363 0.000 2.153 113 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 113 E C 2.205 178.708 176.600 -0.161 0.000 0.988 113 E CA 1.311 57.569 56.400 -0.235 0.000 0.811 113 E CB -0.161 29.448 29.700 -0.152 0.000 0.746 113 E HN 0.485 nan 8.360 nan 0.000 0.466 114 A N 0.067 122.795 122.820 -0.154 0.000 2.206 114 A HA 0.215 4.535 4.320 -0.000 0.000 0.211 114 A C 1.736 179.244 177.584 -0.127 0.000 1.158 114 A CA 1.276 53.245 52.037 -0.114 0.000 0.761 114 A CB 0.008 18.950 19.000 -0.096 0.000 0.801 114 A HN 0.330 nan 8.150 nan 0.000 0.473 115 G N -2.710 105.975 108.800 -0.192 0.000 2.227 115 G HA2 0.226 4.186 3.960 -0.000 0.000 0.168 115 G HA3 0.226 4.186 3.960 -0.000 0.000 0.168 115 G C 0.345 174.981 174.900 -0.441 0.000 1.006 115 G CA 0.010 44.962 45.100 -0.246 0.000 0.684 115 G HN 1.365 nan 8.290 nan 0.000 0.489 116 A N -0.169 122.447 122.820 -0.341 0.000 2.407 116 A HA 0.661 4.981 4.320 -0.000 0.000 0.248 116 A C 0.735 178.069 177.584 -0.417 0.000 1.082 116 A CA 0.913 52.763 52.037 -0.312 0.000 0.785 116 A CB 0.211 19.115 19.000 -0.160 0.000 1.020 116 A HN 0.578 nan 8.150 nan 0.000 0.489 117 H N 0.493 119.560 119.070 -0.006 0.000 2.750 117 H HA 0.442 4.998 4.556 -0.000 0.000 0.263 117 H C -0.420 174.913 175.328 0.008 0.000 0.964 117 H CA 0.259 56.319 56.048 0.021 0.000 1.205 117 H CB 0.351 30.163 29.762 0.083 0.000 1.454 117 H HN 0.471 nan 8.280 nan 0.000 0.503 118 I N 1.045 121.666 120.570 0.086 0.000 2.656 118 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 118 I C -1.044 175.066 176.117 -0.012 0.000 1.144 118 I CA -0.776 60.542 61.300 0.031 0.000 1.038 118 I CB 3.044 41.047 38.000 0.006 0.000 1.244 118 I HN -0.057 nan 8.210 nan 0.000 0.420 119 I N 4.978 125.536 120.570 -0.019 0.000 2.353 119 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 119 I C -0.233 175.855 176.117 -0.050 0.000 0.992 119 I CA -0.318 60.966 61.300 -0.028 0.000 1.268 119 I CB 1.208 39.204 38.000 -0.006 0.000 1.387 119 I HN 0.455 nan 8.210 nan 0.000 0.478 120 N N 4.989 123.657 118.700 -0.053 0.000 2.518 120 N HA 0.197 4.937 4.740 -0.000 0.000 0.254 120 N C -1.497 173.987 175.510 -0.044 0.000 0.979 120 N CA -0.436 52.571 53.050 -0.073 0.000 0.930 120 N CB 0.878 39.313 38.487 -0.086 0.000 1.152 120 N HN 0.416 nan 8.380 nan 0.000 0.505 121 D N 3.440 123.814 120.400 -0.043 0.000 2.453 121 D HA 0.164 4.804 4.640 -0.000 0.000 0.238 121 D C 1.466 177.732 176.300 -0.056 0.000 1.088 121 D CA -0.634 53.374 54.000 0.014 0.000 0.854 121 D CB 0.634 41.468 40.800 0.057 0.000 1.076 121 D HN 0.609 nan 8.370 nan 0.000 0.533 122 I N -0.056 120.459 120.570 -0.091 0.000 2.916 122 I HA 0.089 4.259 4.170 -0.000 0.000 0.267 122 I C 0.757 176.532 176.117 -0.571 0.000 1.263 122 I CA 0.541 61.605 61.300 -0.393 0.000 1.471 122 I CB -0.121 37.599 38.000 -0.468 0.000 1.089 122 I HN 0.244 nan 8.210 nan 0.000 0.468 123 W N 1.757 122.986 121.300 -0.119 0.000 3.127 123 W HA 0.472 5.132 4.660 -0.000 0.000 0.344 123 W C 1.667 178.125 176.519 -0.102 0.000 1.151 123 W CA 0.201 57.457 57.345 -0.149 0.000 1.765 123 W CB 0.533 29.881 29.460 -0.186 0.000 1.085 123 W HN 0.253 nan 8.180 nan 0.000 0.596 124 G N 1.496 110.337 108.800 0.068 0.000 2.323 124 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.292 124 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.292 124 G C 0.933 175.872 174.900 0.065 0.000 1.040 124 G CA 0.241 45.359 45.100 0.030 0.000 0.942 124 G HN 1.165 nan 8.290 nan 0.000 0.506 125 A N -2.156 120.722 122.820 0.097 0.000 2.899 125 A HA -0.244 4.076 4.320 -0.000 0.000 0.257 125 A C 1.684 179.314 177.584 0.078 0.000 1.335 125 A CA 2.497 54.584 52.037 0.083 0.000 0.924 125 A CB -1.759 17.269 19.000 0.046 0.000 1.105 125 A HN 0.990 nan 8.150 nan 0.000 0.765 126 K N -1.070 119.393 120.400 0.106 0.000 2.334 126 K HA 0.401 4.721 4.320 -0.000 0.000 0.195 126 K C 2.253 178.819 176.600 -0.058 0.000 1.045 126 K CA 0.781 57.094 56.287 0.044 0.000 1.004 126 K CB -0.001 32.546 32.500 0.078 0.000 0.837 126 K HN 0.718 nan 8.250 nan 0.000 0.510 127 A N 1.513 124.288 122.820 -0.074 0.000 1.930 127 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 127 A C 0.563 178.117 177.584 -0.050 0.000 1.176 127 A CA 1.011 52.901 52.037 -0.245 0.000 0.632 127 A CB 0.165 18.899 19.000 -0.443 0.000 0.819 127 A HN 0.163 nan 8.150 nan 0.000 0.445 128 E N -1.071 119.159 120.200 0.051 0.000 2.923 128 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 128 E C -2.347 174.284 176.600 0.053 0.000 1.157 128 E CA -1.651 54.783 56.400 0.056 0.000 0.795 128 E CB 1.501 31.258 29.700 0.095 0.000 1.454 128 E HN 0.111 nan 8.360 nan 0.000 0.386 129 P HA -0.220 nan 4.420 nan 0.000 0.219 129 P C 0.878 178.197 177.300 0.032 0.000 1.144 129 P CA 1.169 64.286 63.100 0.029 0.000 0.806 129 P CB 0.220 31.928 31.700 0.015 0.000 0.771 130 K N -0.952 119.468 120.400 0.033 0.000 2.362 130 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 130 K C 1.989 178.619 176.600 0.049 0.000 1.046 130 K CA 0.618 56.926 56.287 0.035 0.000 0.952 130 K CB -0.567 31.953 32.500 0.032 0.000 0.753 130 K HN 0.246 nan 8.250 nan 0.000 0.466 131 I N 0.964 121.567 120.570 0.056 0.000 2.361 131 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 131 I C 2.128 178.282 176.117 0.061 0.000 1.133 131 I CA 0.922 62.261 61.300 0.064 0.000 1.413 131 I CB -0.029 38.014 38.000 0.073 0.000 1.073 131 I HN 0.111 nan 8.210 nan 0.000 0.424 132 A N 0.021 122.870 122.820 0.049 0.000 1.969 132 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 132 A C 2.130 179.739 177.584 0.041 0.000 1.169 132 A CA 1.441 53.501 52.037 0.040 0.000 0.635 132 A CB -0.502 18.514 19.000 0.027 0.000 0.810 132 A HN 0.525 nan 8.150 nan 0.000 0.445 133 E N -0.256 119.967 120.200 0.038 0.000 2.106 133 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 133 E C 1.964 178.605 176.600 0.068 0.000 0.984 133 E CA 1.165 57.584 56.400 0.030 0.000 0.806 133 E CB -0.229 29.481 29.700 0.016 0.000 0.750 133 E HN 0.417 nan 8.360 nan 0.000 0.458 134 V N 1.542 121.518 119.914 0.104 0.000 2.295 134 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 134 V C 2.381 178.607 176.094 0.220 0.000 1.049 134 V CA 1.947 64.357 62.300 0.183 0.000 1.024 134 V CB -0.743 31.188 31.823 0.180 0.000 0.648 134 V HN 0.308 nan 8.190 nan 0.000 0.447 135 A N -0.064 122.843 122.820 0.144 0.000 1.902 135 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 135 A C 2.418 180.070 177.584 0.113 0.000 1.181 135 A CA 2.113 54.227 52.037 0.128 0.000 0.623 135 A CB -0.792 18.252 19.000 0.074 0.000 0.818 135 A HN 0.577 nan 8.150 nan 0.000 0.443 136 A N -1.352 121.514 122.820 0.076 0.000 1.902 136 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 136 A C 2.035 179.653 177.584 0.056 0.000 1.181 136 A CA 1.825 53.890 52.037 0.046 0.000 0.623 136 A CB -0.925 18.081 19.000 0.010 0.000 0.818 136 A HN 0.797 nan 8.150 nan 0.000 0.443 137 H N -2.772 116.240 119.070 -0.096 0.000 2.326 137 H HA -0.149 4.407 4.556 -0.000 0.000 0.301 137 H C 1.495 176.637 175.328 -0.310 0.000 1.081 137 H CA 1.628 57.525 56.048 -0.252 0.000 1.334 137 H CB -0.002 29.507 29.762 -0.422 0.000 1.385 137 H HN 0.575 nan 8.280 nan 0.000 0.504 138 Y N 0.130 120.497 120.300 0.112 0.000 2.546 138 Y HA 0.012 4.562 4.550 -0.000 0.000 0.287 138 Y C 0.669 176.595 175.900 0.044 0.000 1.158 138 Y CA 0.775 58.888 58.100 0.021 0.000 1.307 138 Y CB 0.152 38.599 38.460 -0.021 0.000 1.036 138 Y HN 0.268 nan 8.280 nan 0.000 0.532 139 D N -0.113 120.378 120.400 0.151 0.000 2.800 139 D HA -0.151 4.489 4.640 -0.000 0.000 0.232 139 D C -0.613 175.755 176.300 0.114 0.000 1.137 139 D CA 0.789 54.853 54.000 0.108 0.000 0.718 139 D CB -1.091 39.762 40.800 0.088 0.000 1.084 139 D HN 0.147 nan 8.370 nan 0.000 0.432 140 V N -3.682 116.308 119.914 0.126 0.000 2.850 140 V HA 0.887 5.007 4.120 -0.000 0.000 0.315 140 V C -2.207 173.931 176.094 0.074 0.000 1.064 140 V CA -1.955 60.409 62.300 0.107 0.000 0.979 140 V CB 1.713 33.599 31.823 0.106 0.000 1.039 140 V HN -0.089 nan 8.190 nan 0.000 0.452 141 P HA 0.397 nan 4.420 nan 0.000 0.269 141 P C -0.664 176.635 177.300 -0.001 0.000 1.209 141 P CA 0.201 63.319 63.100 0.030 0.000 0.776 141 P CB 0.501 32.215 31.700 0.023 0.000 0.876 142 I N 2.658 123.213 120.570 -0.025 0.000 2.569 142 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 142 I C -1.231 174.834 176.117 -0.086 0.000 1.088 142 I CA -1.139 60.135 61.300 -0.043 0.000 1.047 142 I CB 1.298 39.288 38.000 -0.017 0.000 1.237 142 I HN 0.145 nan 8.210 nan 0.000 0.421 143 I N 7.811 128.316 120.570 -0.108 0.000 2.321 143 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 143 I C -0.796 175.255 176.117 -0.110 0.000 0.998 143 I CA -0.443 60.772 61.300 -0.143 0.000 1.227 143 I CB 1.335 39.221 38.000 -0.189 0.000 1.368 143 I HN 0.377 nan 8.210 nan 0.000 0.466 144 L N 7.228 128.383 121.223 -0.113 0.000 2.294 144 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 144 L C -0.214 176.594 176.870 -0.103 0.000 1.015 144 L CA -0.279 54.505 54.840 -0.093 0.000 0.831 144 L CB 1.255 43.258 42.059 -0.094 0.000 1.217 144 L HN 0.623 nan 8.230 nan 0.000 0.420 145 M N 3.269 122.791 119.600 -0.131 0.000 2.318 145 M HA 0.296 4.776 4.480 -0.000 0.000 0.347 145 M C 0.010 176.221 176.300 -0.149 0.000 1.175 145 M CA -0.497 54.703 55.300 -0.167 0.000 1.075 145 M CB 1.186 33.605 32.600 -0.301 0.000 1.614 145 M HN 0.591 nan 8.290 nan 0.000 0.456 146 H N 4.517 123.488 119.070 -0.165 0.000 2.886 146 H HA 0.172 4.728 4.556 -0.000 0.000 0.329 146 H C -1.405 173.809 175.328 -0.191 0.000 1.044 146 H CA 0.784 56.759 56.048 -0.122 0.000 1.456 146 H CB 0.565 30.286 29.762 -0.068 0.000 1.464 146 H HN 0.699 nan 8.280 nan 0.000 0.573 147 N N 2.869 121.055 118.700 -0.856 0.000 2.859 147 N HA 0.274 5.014 4.740 -0.000 0.000 0.250 147 N C -1.544 173.691 175.510 -0.457 0.000 1.341 147 N CA -0.617 52.003 53.050 -0.716 0.000 0.881 147 N CB 1.973 39.852 38.487 -1.013 0.000 1.516 147 N HN 0.895 nan 8.380 nan 0.000 0.503 148 R N -0.954 119.436 120.500 -0.183 0.000 2.741 148 R HA 0.396 4.736 4.340 -0.000 0.000 0.274 148 R C -0.941 175.465 176.300 0.177 0.000 1.029 148 R CA -0.653 55.505 56.100 0.097 0.000 0.880 148 R CB 0.077 30.371 30.300 -0.011 0.000 1.264 148 R HN 0.341 nan 8.270 nan 0.000 0.465 149 D N -0.244 120.243 120.400 0.145 0.000 2.342 149 D HA 0.087 4.727 4.640 -0.000 0.000 0.221 149 D C -0.654 175.659 176.300 0.021 0.000 1.101 149 D CA -0.065 54.000 54.000 0.109 0.000 0.837 149 D CB -0.412 40.418 40.800 0.050 0.000 0.938 149 D HN 0.592 nan 8.370 nan 0.000 0.508 150 N N -1.628 117.058 118.700 -0.023 0.000 2.732 150 N HA 0.349 5.089 4.740 -0.000 0.000 0.259 150 N C -0.474 174.960 175.510 -0.127 0.000 1.402 150 N CA -0.889 52.119 53.050 -0.071 0.000 0.829 150 N CB 1.109 39.535 38.487 -0.102 0.000 1.495 150 N HN -0.163 nan 8.380 nan 0.000 0.511 151 M N -0.003 119.533 119.600 -0.107 0.000 2.771 151 M HA 0.263 4.743 4.480 -0.000 0.000 0.341 151 M C -0.834 175.386 176.300 -0.133 0.000 1.226 151 M CA -0.214 55.059 55.300 -0.045 0.000 0.955 151 M CB -0.572 32.079 32.600 0.085 0.000 1.318 151 M HN 0.480 nan 8.290 nan 0.000 0.514 152 N N 0.759 119.246 118.700 -0.355 0.000 2.589 152 N HA 0.332 5.072 4.740 -0.000 0.000 0.232 152 N C -1.648 173.680 175.510 -0.304 0.000 1.015 152 N CA -0.211 52.712 53.050 -0.212 0.000 0.931 152 N CB 0.702 39.108 38.487 -0.136 0.000 1.150 152 N HN 0.164 nan 8.380 nan 0.000 0.512 153 Y N 0.224 120.537 120.300 0.023 0.000 2.393 153 Y HA 0.358 4.908 4.550 -0.000 0.000 0.341 153 Y C 1.363 177.272 175.900 0.015 0.000 0.988 153 Y CA -0.959 57.155 58.100 0.023 0.000 1.078 153 Y CB 1.732 40.202 38.460 0.017 0.000 1.203 153 Y HN 0.313 nan 8.280 nan 0.000 0.453 154 R N 1.477 122.075 120.500 0.163 0.000 2.062 154 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 154 R C -0.250 176.105 176.300 0.091 0.000 1.125 154 R CA 1.008 57.167 56.100 0.100 0.000 0.966 154 R CB 0.172 30.515 30.300 0.072 0.000 0.861 154 R HN 0.805 nan 8.270 nan 0.000 0.433 155 N N 0.113 118.874 118.700 0.102 0.000 2.558 155 N HA 0.023 4.763 4.740 -0.000 0.000 0.285 155 N C 0.187 175.717 175.510 0.033 0.000 1.112 155 N CA -0.269 52.813 53.050 0.053 0.000 0.857 155 N CB 1.239 39.750 38.487 0.040 0.000 1.376 155 N HN -0.038 nan 8.380 nan 0.000 0.526 156 L N 4.320 125.513 121.223 -0.049 0.000 1.990 156 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 156 L C 1.705 178.445 176.870 -0.215 0.000 1.072 156 L CA 1.930 56.623 54.840 -0.245 0.000 0.755 156 L CB -0.272 41.571 42.059 -0.360 0.000 0.889 156 L HN 0.744 nan 8.230 nan 0.000 0.432 157 M N -1.022 118.491 119.600 -0.144 0.000 2.156 157 M HA -0.069 4.410 4.480 -0.000 0.000 0.264 157 M C 2.441 178.702 176.300 -0.065 0.000 1.067 157 M CA 1.614 56.839 55.300 -0.125 0.000 1.131 157 M CB -1.530 31.017 32.600 -0.089 0.000 1.368 157 M HN 0.449 nan 8.290 nan 0.000 0.416 158 A N 0.824 123.634 122.820 -0.016 0.000 1.892 158 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 158 A C 1.854 179.470 177.584 0.053 0.000 1.188 158 A CA 2.235 54.289 52.037 0.028 0.000 0.631 158 A CB -0.845 18.179 19.000 0.040 0.000 0.822 158 A HN 0.427 nan 8.150 nan 0.000 0.447 159 D N -0.611 119.834 120.400 0.074 0.000 2.144 159 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 159 D C 2.019 178.389 176.300 0.117 0.000 0.978 159 D CA 1.296 55.383 54.000 0.145 0.000 0.833 159 D CB -0.384 40.590 40.800 0.291 0.000 0.961 159 D HN 0.518 nan 8.370 nan 0.000 0.470 160 M N -0.010 119.556 119.600 -0.056 0.000 2.159 160 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 160 M C 2.208 178.441 176.300 -0.111 0.000 1.063 160 M CA 1.076 56.181 55.300 -0.325 0.000 1.110 160 M CB -0.114 32.130 32.600 -0.593 0.000 1.374 160 M HN -0.015 nan 8.290 nan 0.000 0.411 161 I N -0.103 120.440 120.570 -0.046 0.000 2.252 161 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 161 I C 2.712 178.893 176.117 0.107 0.000 1.102 161 I CA 1.099 62.395 61.300 -0.007 0.000 1.385 161 I CB -0.514 37.511 38.000 0.042 0.000 1.064 161 I HN 0.247 nan 8.210 nan 0.000 0.414 162 A N 0.566 123.487 122.820 0.169 0.000 1.908 162 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 162 A C 1.951 179.658 177.584 0.205 0.000 1.181 162 A CA 2.168 54.339 52.037 0.224 0.000 0.627 162 A CB -0.614 18.482 19.000 0.161 0.000 0.818 162 A HN 0.344 nan 8.150 nan 0.000 0.445 163 D N -0.018 120.497 120.400 0.192 0.000 2.117 163 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 163 D C 1.945 178.345 176.300 0.167 0.000 0.987 163 D CA 1.037 55.165 54.000 0.213 0.000 0.829 163 D CB -0.378 40.646 40.800 0.373 0.000 0.961 163 D HN 0.448 nan 8.370 nan 0.000 0.460 164 L N -0.397 120.896 121.223 0.117 0.000 2.083 164 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 164 L C 2.403 179.239 176.870 -0.056 0.000 1.083 164 L CA 1.004 55.842 54.840 -0.005 0.000 0.752 164 L CB -0.449 41.549 42.059 -0.102 0.000 0.899 164 L HN 0.100 nan 8.230 nan 0.000 0.433 165 Y N 0.262 120.597 120.300 0.058 0.000 2.181 165 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 165 Y C 2.498 178.420 175.900 0.037 0.000 1.146 165 Y CA 1.132 59.261 58.100 0.049 0.000 1.164 165 Y CB -0.104 38.392 38.460 0.060 0.000 0.982 165 Y HN 0.260 nan 8.280 nan 0.000 0.515 166 D N -0.715 119.806 120.400 0.202 0.000 2.117 166 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 166 D C 2.247 178.599 176.300 0.086 0.000 0.987 166 D CA 1.531 55.607 54.000 0.127 0.000 0.829 166 D CB -0.398 40.464 40.800 0.103 0.000 0.961 166 D HN 0.188 nan 8.370 nan 0.000 0.460 167 S N 0.323 116.061 115.700 0.064 0.000 2.356 167 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 167 S C 2.202 176.803 174.600 0.001 0.000 1.032 167 S CA 0.458 58.674 58.200 0.026 0.000 1.005 167 S CB -0.165 63.037 63.200 0.003 0.000 0.867 167 S HN 0.247 nan 8.310 nan 0.000 0.449 168 I N 1.279 121.840 120.570 -0.015 0.000 2.208 168 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 168 I C 2.452 178.589 176.117 0.033 0.000 1.097 168 I CA 1.333 62.608 61.300 -0.042 0.000 1.363 168 I CB -0.228 37.749 38.000 -0.039 0.000 1.051 168 I HN 0.213 nan 8.210 nan 0.000 0.413 169 K N 1.614 122.064 120.400 0.084 0.000 2.057 169 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 169 K C 1.914 178.541 176.600 0.044 0.000 1.050 169 K CA 1.500 57.832 56.287 0.075 0.000 0.935 169 K CB -0.257 32.293 32.500 0.083 0.000 0.715 169 K HN 0.203 nan 8.250 nan 0.000 0.439 170 I N 0.887 121.480 120.570 0.037 0.000 2.163 170 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 170 I C 2.384 178.513 176.117 0.018 0.000 1.085 170 I CA 1.419 62.734 61.300 0.026 0.000 1.347 170 I CB -0.458 37.558 38.000 0.026 0.000 1.044 170 I HN 0.316 nan 8.210 nan 0.000 0.408 171 A N 0.564 123.390 122.820 0.010 0.000 1.883 171 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 171 A C 2.334 179.925 177.584 0.011 0.000 1.186 171 A CA 1.854 53.892 52.037 0.002 0.000 0.624 171 A CB -0.473 18.512 19.000 -0.026 0.000 0.822 171 A HN 0.336 nan 8.150 nan 0.000 0.444 172 K N -0.655 119.757 120.400 0.020 0.000 2.103 172 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 172 K C 1.458 178.072 176.600 0.024 0.000 1.052 172 K CA 1.220 57.526 56.287 0.032 0.000 0.945 172 K CB -0.174 32.360 32.500 0.056 0.000 0.722 172 K HN 0.357 nan 8.250 nan 0.000 0.443 173 D N 0.726 121.139 120.400 0.022 0.000 2.178 173 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 173 D C 1.532 177.835 176.300 0.006 0.000 0.980 173 D CA 1.100 55.109 54.000 0.014 0.000 0.842 173 D CB -0.040 40.769 40.800 0.015 0.000 0.948 173 D HN 0.214 nan 8.370 nan 0.000 0.472 174 A N -0.674 122.150 122.820 0.006 0.000 2.208 174 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 174 A C 1.719 179.299 177.584 -0.007 0.000 1.161 174 A CA 1.159 53.195 52.037 -0.001 0.000 0.782 174 A CB 0.083 19.087 19.000 0.006 0.000 0.816 174 A HN 0.268 nan 8.150 nan 0.000 0.477 175 G N -1.863 106.937 108.800 -0.000 0.000 2.159 175 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.170 175 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.170 175 G C 0.024 174.928 174.900 0.007 0.000 1.007 175 G CA -0.106 44.993 45.100 -0.003 0.000 0.672 175 G HN 0.640 nan 8.290 nan 0.000 0.507 176 V N 2.289 122.211 119.914 0.014 0.000 2.508 176 V HA 0.344 4.464 4.120 -0.000 0.000 0.281 176 V C 1.279 177.388 176.094 0.025 0.000 1.041 176 V CA -0.204 62.108 62.300 0.019 0.000 1.016 176 V CB 0.766 32.597 31.823 0.014 0.000 0.984 176 V HN 0.408 nan 8.190 nan 0.000 0.478 177 R N 3.197 123.711 120.500 0.023 0.000 2.582 177 R HA 0.171 4.511 4.340 -0.000 0.000 0.271 177 R C 0.694 177.021 176.300 0.045 0.000 1.078 177 R CA -0.719 55.394 56.100 0.022 0.000 1.127 177 R CB 0.594 30.891 30.300 -0.004 0.000 1.038 177 R HN 0.641 nan 8.270 nan 0.000 0.500 178 D N 2.211 122.653 120.400 0.071 0.000 2.133 178 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 178 D C 1.117 177.485 176.300 0.113 0.000 0.997 178 D CA 1.722 55.837 54.000 0.191 0.000 0.840 178 D CB 0.157 41.044 40.800 0.146 0.000 0.947 178 D HN 0.535 nan 8.370 nan 0.000 0.452 179 E N 0.259 120.371 120.200 -0.146 0.000 2.409 179 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 179 E C 0.929 177.523 176.600 -0.010 0.000 1.024 179 E CA 0.448 56.611 56.400 -0.396 0.000 0.861 179 E CB -0.296 29.001 29.700 -0.671 0.000 0.788 179 E HN 0.357 nan 8.360 nan 0.000 0.521 180 N N -0.401 118.319 118.700 0.033 0.000 2.203 180 N HA 0.204 4.944 4.740 -0.000 0.000 0.207 180 N C -0.540 174.996 175.510 0.043 0.000 1.130 180 N CA -0.171 52.913 53.050 0.056 0.000 0.861 180 N CB 0.664 39.175 38.487 0.040 0.000 1.005 180 N HN 0.044 nan 8.380 nan 0.000 0.507 181 I N 1.546 122.156 120.570 0.067 0.000 2.353 181 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 181 I C -0.528 175.596 176.117 0.011 0.000 0.992 181 I CA -0.447 60.831 61.300 -0.037 0.000 1.268 181 I CB 1.270 39.125 38.000 -0.242 0.000 1.387 181 I HN -0.142 nan 8.210 nan 0.000 0.478 182 I N 6.516 127.043 120.570 -0.073 0.000 2.608 182 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 182 I C -0.956 175.098 176.117 -0.105 0.000 1.049 182 I CA -0.761 60.499 61.300 -0.066 0.000 1.063 182 I CB 2.043 39.932 38.000 -0.185 0.000 1.248 182 I HN 0.233 nan 8.210 nan 0.000 0.424 183 L N 4.177 125.372 121.223 -0.046 0.000 2.330 183 L HA 0.619 4.959 4.340 -0.000 0.000 0.271 183 L C -0.628 176.219 176.870 -0.039 0.000 1.013 183 L CA -0.344 54.460 54.840 -0.059 0.000 0.816 183 L CB 1.419 43.461 42.059 -0.028 0.000 1.287 183 L HN 0.476 nan 8.230 nan 0.000 0.435 184 D N 2.119 122.488 120.400 -0.050 0.000 2.936 184 D HA 0.372 5.012 4.640 -0.000 0.000 0.238 184 D C -2.239 174.047 176.300 -0.023 0.000 1.248 184 D CA -1.566 52.409 54.000 -0.041 0.000 0.903 184 D CB 3.048 43.799 40.800 -0.082 0.000 1.544 184 D HN 0.191 nan 8.370 nan 0.000 0.543 185 P HA 0.108 nan 4.420 nan 0.000 0.237 185 P C 0.799 178.119 177.300 0.032 0.000 1.178 185 P CA 0.744 63.835 63.100 -0.015 0.000 0.766 185 P CB 0.137 31.812 31.700 -0.042 0.000 0.876 186 G N 0.845 109.658 108.800 0.022 0.000 2.295 186 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.287 186 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.287 186 G C 0.102 175.103 174.900 0.169 0.000 1.055 186 G CA -0.503 44.626 45.100 0.048 0.000 0.922 186 G HN 0.222 nan 8.290 nan 0.000 0.503 187 I N 0.068 120.685 120.570 0.078 0.000 2.752 187 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 187 I C 1.759 177.920 176.117 0.073 0.000 1.197 187 I CA 1.899 63.172 61.300 -0.045 0.000 1.432 187 I CB -0.141 37.775 38.000 -0.140 0.000 1.359 187 I HN 1.326 nan 8.210 nan 0.000 0.571 188 G N 5.695 114.444 108.800 -0.084 0.000 2.175 188 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 188 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 188 G C -0.106 174.586 174.900 -0.346 0.000 0.982 188 G CA -0.471 44.547 45.100 -0.138 0.000 0.641 188 G HN 0.424 nan 8.290 nan 0.000 0.527 189 F N 0.027 119.939 119.950 -0.063 0.000 2.493 189 F HA 0.659 5.186 4.527 -0.000 0.000 0.329 189 F C 0.908 176.678 175.800 -0.049 0.000 1.126 189 F CA -0.185 57.762 58.000 -0.089 0.000 0.937 189 F CB 2.130 41.032 39.000 -0.164 0.000 1.146 189 F HN 1.034 nan 8.300 nan 0.000 0.442 190 A N 2.407 125.288 122.820 0.102 0.000 2.822 190 A HA -0.222 4.098 4.320 -0.000 0.000 0.287 190 A C -0.254 177.468 177.584 0.230 0.000 1.479 190 A CA 0.922 53.037 52.037 0.129 0.000 0.779 190 A CB -2.179 16.895 19.000 0.123 0.000 1.022 190 A HN 0.687 nan 8.150 nan 0.000 0.532 191 K N -0.177 120.294 120.400 0.118 0.000 2.525 191 K HA 0.531 4.851 4.320 -0.000 0.000 0.254 191 K C 0.298 176.903 176.600 0.009 0.000 0.934 191 K CA -0.172 56.163 56.287 0.081 0.000 0.802 191 K CB 1.859 34.341 32.500 -0.030 0.000 1.295 191 K HN 0.547 nan 8.250 nan 0.000 0.433 192 T N -1.076 113.485 114.554 0.012 0.000 2.766 192 T HA 0.118 4.468 4.350 -0.000 0.000 0.295 192 T C -1.868 172.781 174.700 -0.086 0.000 1.024 192 T CA -1.249 60.833 62.100 -0.030 0.000 1.018 192 T CB 0.478 69.336 68.868 -0.016 0.000 1.002 192 T HN 0.182 nan 8.240 nan 0.000 0.532 193 P HA -0.097 nan 4.420 nan 0.000 0.216 193 P C 1.356 178.581 177.300 -0.125 0.000 1.153 193 P CA 1.251 64.246 63.100 -0.175 0.000 0.858 193 P CB 0.011 31.371 31.700 -0.568 0.000 0.789 194 E N -0.564 119.564 120.200 -0.120 0.000 2.106 194 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 194 E C 2.176 178.733 176.600 -0.071 0.000 0.984 194 E CA 0.843 57.204 56.400 -0.065 0.000 0.806 194 E CB -0.424 29.253 29.700 -0.039 0.000 0.750 194 E HN 0.406 nan 8.360 nan 0.000 0.458 195 Q N 0.533 120.277 119.800 -0.092 0.000 2.079 195 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 195 Q C 2.011 177.897 176.000 -0.191 0.000 0.974 195 Q CA 0.911 56.631 55.803 -0.139 0.000 0.840 195 Q CB -0.002 28.653 28.738 -0.139 0.000 0.898 195 Q HN 0.228 nan 8.270 nan 0.000 0.430 196 N N 0.359 118.920 118.700 -0.231 0.000 2.104 196 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 196 N C 1.601 176.937 175.510 -0.290 0.000 1.024 196 N CA 0.971 53.777 53.050 -0.406 0.000 0.853 196 N CB -0.099 37.926 38.487 -0.771 0.000 1.008 196 N HN 0.139 nan 8.380 nan 0.000 0.424 197 L N 1.704 122.863 121.223 -0.107 0.000 2.093 197 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 197 L C 2.359 179.213 176.870 -0.026 0.000 1.085 197 L CA 1.359 56.209 54.840 0.016 0.000 0.755 197 L CB -1.099 40.995 42.059 0.059 0.000 0.904 197 L HN 0.271 nan 8.230 nan 0.000 0.435 198 E N -0.676 119.484 120.200 -0.068 0.000 2.072 198 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 198 E C 2.207 178.751 176.600 -0.093 0.000 0.985 198 E CA 1.047 57.404 56.400 -0.072 0.000 0.801 198 E CB 0.064 29.710 29.700 -0.090 0.000 0.750 198 E HN 0.405 nan 8.360 nan 0.000 0.452 199 A N 1.298 124.034 122.820 -0.139 0.000 1.877 199 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 199 A C 2.206 179.737 177.584 -0.088 0.000 1.186 199 A CA 1.777 53.728 52.037 -0.143 0.000 0.620 199 A CB -0.509 18.376 19.000 -0.192 0.000 0.822 199 A HN 0.292 nan 8.150 nan 0.000 0.443 200 M N -0.814 118.744 119.600 -0.071 0.000 2.089 200 M HA -0.208 4.272 4.480 -0.000 0.000 0.257 200 M C 2.207 178.508 176.300 0.002 0.000 1.071 200 M CA 2.113 57.408 55.300 -0.008 0.000 1.096 200 M CB -1.245 31.386 32.600 0.052 0.000 1.330 200 M HN 0.561 nan 8.290 nan 0.000 0.403 201 R N 0.096 120.594 120.500 -0.005 0.000 2.193 201 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 201 R C 0.731 177.025 176.300 -0.010 0.000 1.110 201 R CA 1.067 57.166 56.100 -0.001 0.000 0.988 201 R CB 0.089 30.387 30.300 -0.003 0.000 0.871 201 R HN 0.433 nan 8.270 nan 0.000 0.458 202 N N -0.059 118.626 118.700 -0.025 0.000 2.238 202 N HA 0.042 4.782 4.740 -0.000 0.000 0.235 202 N C 0.734 176.228 175.510 -0.027 0.000 1.209 202 N CA -0.043 52.991 53.050 -0.027 0.000 0.879 202 N CB 0.739 39.201 38.487 -0.042 0.000 1.136 202 N HN 0.212 nan 8.380 nan 0.000 0.517 203 L N 1.367 122.579 121.223 -0.019 0.000 2.191 203 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 203 L C 2.535 179.407 176.870 0.003 0.000 1.103 203 L CA 1.135 55.968 54.840 -0.012 0.000 0.769 203 L CB -0.046 42.015 42.059 0.004 0.000 0.908 203 L HN 0.212 nan 8.230 nan 0.000 0.438 204 E N 0.159 120.363 120.200 0.007 0.000 2.333 204 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 204 E C 1.585 178.192 176.600 0.013 0.000 1.007 204 E CA 1.121 57.529 56.400 0.014 0.000 0.845 204 E CB -0.323 29.383 29.700 0.009 0.000 0.766 204 E HN 0.606 nan 8.360 nan 0.000 0.507 205 Q N 0.378 120.180 119.800 0.004 0.000 2.224 205 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 205 Q C 2.454 178.462 176.000 0.014 0.000 0.970 205 Q CA 0.887 56.694 55.803 0.007 0.000 0.865 205 Q CB -0.120 28.615 28.738 -0.005 0.000 0.922 205 Q HN 0.353 nan 8.270 nan 0.000 0.445 206 L N 0.933 122.163 121.223 0.010 0.000 2.265 206 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 206 L C 1.586 178.491 176.870 0.059 0.000 1.117 206 L CA 0.558 55.410 54.840 0.019 0.000 0.782 206 L CB -0.463 41.605 42.059 0.014 0.000 0.914 206 L HN 0.294 nan 8.230 nan 0.000 0.441 207 N N 0.092 118.831 118.700 0.064 0.000 2.381 207 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 207 N C 1.886 177.434 175.510 0.065 0.000 1.025 207 N CA 1.458 54.558 53.050 0.083 0.000 0.888 207 N CB -0.279 38.238 38.487 0.049 0.000 0.965 207 N HN 0.382 nan 8.380 nan 0.000 0.438 208 V N -0.907 119.039 119.914 0.054 0.000 2.913 208 V HA -0.039 4.081 4.120 -0.000 0.000 0.260 208 V C 1.798 177.948 176.094 0.094 0.000 1.098 208 V CA 1.065 63.400 62.300 0.057 0.000 1.121 208 V CB -0.761 31.098 31.823 0.060 0.000 0.714 208 V HN 0.156 nan 8.190 nan 0.000 0.487 209 L N 1.164 122.454 121.223 0.112 0.000 2.291 209 L HA 0.274 4.614 4.340 -0.000 0.000 0.214 209 L C 2.084 179.027 176.870 0.122 0.000 1.120 209 L CA 1.120 56.057 54.840 0.162 0.000 0.799 209 L CB -1.131 40.968 42.059 0.067 0.000 0.925 209 L HN 0.658 nan 8.230 nan 0.000 0.446 210 G N -0.976 107.863 108.800 0.065 0.000 2.141 210 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 210 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 210 G C -0.213 174.636 174.900 -0.085 0.000 0.984 210 G CA -0.360 44.706 45.100 -0.057 0.000 0.660 210 G HN 0.309 nan 8.290 nan 0.000 0.525 211 Y N -0.291 120.213 120.300 0.339 0.000 2.509 211 Y HA 0.593 5.143 4.550 -0.000 0.000 0.341 211 Y C -1.998 174.085 175.900 0.304 0.000 1.038 211 Y CA -2.651 55.635 58.100 0.309 0.000 1.089 211 Y CB 1.406 39.946 38.460 0.133 0.000 1.241 211 Y HN -0.066 nan 8.280 nan 0.000 0.468 212 P HA 0.020 nan 4.420 nan 0.000 0.265 212 P C -1.071 176.356 177.300 0.211 0.000 1.187 212 P CA 0.133 63.255 63.100 0.037 0.000 0.766 212 P CB 0.511 32.129 31.700 -0.136 0.000 0.820 213 V N 4.441 124.501 119.914 0.243 0.000 2.555 213 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 213 V C 0.013 176.258 176.094 0.251 0.000 1.038 213 V CA -0.681 61.735 62.300 0.192 0.000 0.887 213 V CB 1.711 33.630 31.823 0.159 0.000 0.991 213 V HN 0.399 nan 8.190 nan 0.000 0.434 214 L N 5.183 126.488 121.223 0.137 0.000 2.313 214 L HA 0.692 5.032 4.340 -0.000 0.000 0.283 214 L C -1.050 175.865 176.870 0.076 0.000 1.013 214 L CA -0.666 54.249 54.840 0.124 0.000 0.816 214 L CB 1.510 43.514 42.059 -0.091 0.000 1.236 214 L HN 0.629 nan 8.230 nan 0.000 0.419 215 L N 5.027 126.312 121.223 0.103 0.000 2.272 215 L HA 0.719 5.059 4.340 -0.000 0.000 0.289 215 L C 0.041 176.961 176.870 0.082 0.000 1.032 215 L CA 0.143 55.032 54.840 0.082 0.000 0.810 215 L CB 1.415 43.528 42.059 0.090 0.000 1.205 215 L HN 0.649 nan 8.230 nan 0.000 0.422 216 G N 1.744 110.592 108.800 0.080 0.000 2.938 216 G HA2 0.423 4.383 3.960 -0.000 0.000 0.308 216 G HA3 0.423 4.383 3.960 -0.000 0.000 0.308 216 G C 0.278 175.273 174.900 0.158 0.000 1.422 216 G CA 0.245 45.404 45.100 0.099 0.000 1.071 216 G HN 0.710 nan 8.290 nan 0.000 0.530 217 T N -1.828 112.837 114.554 0.185 0.000 3.003 217 T HA 0.259 4.609 4.350 -0.000 0.000 0.261 217 T C 1.254 176.112 174.700 0.263 0.000 1.003 217 T CA 0.028 62.295 62.100 0.280 0.000 0.917 217 T CB 0.464 69.527 68.868 0.324 0.000 1.084 217 T HN 0.428 nan 8.240 nan 0.000 0.522 218 S N 1.940 117.771 115.700 0.218 0.000 2.555 218 S HA 0.191 4.661 4.470 -0.000 0.000 0.293 218 S C 0.887 175.639 174.600 0.253 0.000 1.248 218 S CA -0.101 58.246 58.200 0.245 0.000 1.096 218 S CB -0.490 62.907 63.200 0.327 0.000 0.881 218 S HN 0.566 nan 8.310 nan 0.000 0.498 219 R N 1.071 121.637 120.500 0.110 0.000 3.963 219 R HA -0.132 4.208 4.340 -0.000 0.000 0.394 219 R C -0.135 176.180 176.300 0.026 0.000 1.131 219 R CA 1.126 57.230 56.100 0.006 0.000 1.059 219 R CB -1.488 28.738 30.300 -0.122 0.000 1.614 219 R HN 0.621 nan 8.270 nan 0.000 0.546 220 K N 0.083 120.541 120.400 0.096 0.000 2.180 220 K HA 0.095 4.415 4.320 -0.000 0.000 0.251 220 K C 1.229 177.891 176.600 0.104 0.000 1.014 220 K CA 0.433 56.811 56.287 0.152 0.000 0.913 220 K CB 0.914 33.606 32.500 0.320 0.000 1.008 220 K HN -0.034 nan 8.250 nan 0.000 0.490 221 S N 1.343 117.126 115.700 0.139 0.000 2.382 221 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 221 S C 1.823 176.509 174.600 0.143 0.000 1.027 221 S CA 1.617 59.880 58.200 0.105 0.000 0.991 221 S CB -0.365 62.886 63.200 0.086 0.000 0.823 221 S HN 0.574 nan 8.310 nan 0.000 0.469 222 F N 0.722 120.681 119.950 0.015 0.000 2.269 222 F HA 0.072 4.599 4.527 -0.000 0.000 0.301 222 F C 1.733 177.571 175.800 0.063 0.000 1.082 222 F CA 0.863 58.874 58.000 0.019 0.000 1.360 222 F CB -0.485 38.497 39.000 -0.031 0.000 1.041 222 F HN 0.186 nan 8.300 nan 0.000 0.512 223 I N 1.471 121.592 120.570 -0.748 0.000 2.252 223 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 223 I C 2.925 178.921 176.117 -0.201 0.000 1.102 223 I CA 1.296 62.255 61.300 -0.568 0.000 1.385 223 I CB -1.276 36.412 38.000 -0.521 0.000 1.064 223 I HN 0.366 nan 8.210 nan 0.000 0.414 224 G N 0.073 108.808 108.800 -0.108 0.000 2.442 224 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 224 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 224 G C 1.662 176.560 174.900 -0.003 0.000 1.141 224 G CA 0.872 45.946 45.100 -0.042 0.000 0.763 224 G HN 0.415 nan 8.290 nan 0.000 0.554 225 H N 0.329 119.373 119.070 -0.044 0.000 2.357 225 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 225 H C 2.568 177.885 175.328 -0.017 0.000 1.082 225 H CA 1.515 57.558 56.048 -0.009 0.000 1.342 225 H CB -0.061 29.722 29.762 0.035 0.000 1.389 225 H HN 0.190 nan 8.280 nan 0.000 0.511 226 V N 1.105 121.111 119.914 0.154 0.000 2.379 226 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 226 V C 2.765 178.854 176.094 -0.009 0.000 1.044 226 V CA 1.355 63.711 62.300 0.093 0.000 1.036 226 V CB -0.331 31.518 31.823 0.043 0.000 0.664 226 V HN 0.311 nan 8.190 nan 0.000 0.453 227 L N -0.482 120.717 121.223 -0.040 0.000 2.567 227 L HA 0.169 4.509 4.340 -0.000 0.000 0.225 227 L C 0.809 177.646 176.870 -0.054 0.000 1.119 227 L CA 0.316 55.127 54.840 -0.048 0.000 0.871 227 L CB -0.253 41.772 42.059 -0.057 0.000 1.036 227 L HN 0.387 nan 8.230 nan 0.000 0.459 228 D N 1.424 121.782 120.400 -0.070 0.000 2.735 228 D HA -0.210 4.430 4.640 -0.000 0.000 0.235 228 D C -0.770 175.497 176.300 -0.054 0.000 1.175 228 D CA 0.812 54.767 54.000 -0.074 0.000 0.683 228 D CB -0.906 39.847 40.800 -0.078 0.000 1.008 228 D HN 0.149 nan 8.370 nan 0.000 0.416 229 L N 0.267 121.460 121.223 -0.050 0.000 2.388 229 L HA 0.659 4.999 4.340 -0.000 0.000 0.264 229 L C -1.897 174.948 176.870 -0.041 0.000 0.998 229 L CA -1.920 52.894 54.840 -0.044 0.000 0.817 229 L CB 2.260 44.291 42.059 -0.045 0.000 1.338 229 L HN -0.105 nan 8.230 nan 0.000 0.414 230 P HA 0.042 nan 4.420 nan 0.000 0.277 230 P C 0.820 178.095 177.300 -0.042 0.000 1.271 230 P CA -0.325 62.754 63.100 -0.034 0.000 0.795 230 P CB 1.270 32.952 31.700 -0.030 0.000 1.101 231 V N 0.688 120.576 119.914 -0.043 0.000 2.453 231 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 231 V C 2.147 178.196 176.094 -0.075 0.000 1.068 231 V CA 2.588 64.853 62.300 -0.059 0.000 1.070 231 V CB -1.125 30.663 31.823 -0.058 0.000 0.664 231 V HN 0.730 nan 8.190 nan 0.000 0.461 232 E N -0.914 119.249 120.200 -0.062 0.000 2.481 232 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 232 E C 0.825 177.395 176.600 -0.050 0.000 1.047 232 E CA 0.473 56.836 56.400 -0.062 0.000 0.867 232 E CB -0.092 29.578 29.700 -0.050 0.000 0.858 232 E HN 0.616 nan 8.360 nan 0.000 0.513 233 E N 1.208 121.380 120.200 -0.047 0.000 2.651 233 E HA 0.219 4.569 4.350 -0.000 0.000 0.213 233 E C 0.152 176.724 176.600 -0.046 0.000 1.028 233 E CA -0.120 56.256 56.400 -0.041 0.000 1.183 233 E CB 0.452 30.130 29.700 -0.036 0.000 1.188 233 E HN 0.245 nan 8.360 nan 0.000 0.444 234 R N 0.058 120.526 120.500 -0.052 0.000 2.577 234 R HA 0.274 4.614 4.340 -0.000 0.000 0.344 234 R C 1.796 178.070 176.300 -0.042 0.000 1.037 234 R CA -0.104 55.961 56.100 -0.059 0.000 1.102 234 R CB 0.410 30.666 30.300 -0.073 0.000 1.313 234 R HN 0.096 nan 8.270 nan 0.000 0.561 235 L N 1.093 122.299 121.223 -0.028 0.000 2.017 235 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 235 L C 1.462 178.327 176.870 -0.009 0.000 1.073 235 L CA 1.853 56.687 54.840 -0.009 0.000 0.745 235 L CB 0.175 42.231 42.059 -0.005 0.000 0.894 235 L HN 0.103 nan 8.230 nan 0.000 0.432 236 E N -0.192 119.998 120.200 -0.017 0.000 2.047 236 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 236 E C 2.032 178.618 176.600 -0.023 0.000 0.987 236 E CA 1.218 57.609 56.400 -0.015 0.000 0.799 236 E CB -0.677 29.013 29.700 -0.018 0.000 0.752 236 E HN 0.602 nan 8.360 nan 0.000 0.449 237 G N 0.032 108.805 108.800 -0.045 0.000 2.446 237 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 237 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 237 G C 1.681 176.543 174.900 -0.064 0.000 1.168 237 G CA 1.454 46.510 45.100 -0.073 0.000 0.771 237 G HN 0.243 nan 8.290 nan 0.000 0.551 238 T N 1.042 115.570 114.554 -0.043 0.000 2.720 238 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 238 T C 2.491 177.209 174.700 0.029 0.000 1.037 238 T CA 1.569 63.671 62.100 0.004 0.000 1.144 238 T CB -0.662 68.227 68.868 0.035 0.000 0.864 238 T HN 0.376 nan 8.240 nan 0.000 0.444 239 G N 1.133 109.944 108.800 0.019 0.000 2.469 239 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.219 239 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.219 239 G C 1.817 176.733 174.900 0.027 0.000 1.150 239 G CA 1.030 46.145 45.100 0.025 0.000 0.763 239 G HN 0.600 nan 8.290 nan 0.000 0.561 240 A N 0.714 123.544 122.820 0.017 0.000 1.902 240 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 240 A C 2.678 180.288 177.584 0.044 0.000 1.181 240 A CA 2.804 54.855 52.037 0.023 0.000 0.623 240 A CB -1.143 17.863 19.000 0.010 0.000 0.818 240 A HN 0.580 nan 8.150 nan 0.000 0.443 241 T N -2.473 112.116 114.554 0.059 0.000 2.746 241 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 241 T C 1.714 176.468 174.700 0.090 0.000 1.039 241 T CA 1.535 63.699 62.100 0.105 0.000 1.142 241 T CB -0.878 68.095 68.868 0.175 0.000 0.866 241 T HN 0.058 nan 8.240 nan 0.000 0.444 242 V N 1.283 121.243 119.914 0.076 0.000 2.255 242 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 242 V C 3.223 179.349 176.094 0.054 0.000 1.051 242 V CA 1.877 64.217 62.300 0.067 0.000 1.018 242 V CB -1.076 30.784 31.823 0.060 0.000 0.641 242 V HN 0.685 nan 8.190 nan 0.000 0.445 243 C N -0.581 118.745 119.300 0.044 0.000 2.413 243 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 243 C C 2.637 177.648 174.990 0.036 0.000 1.248 243 C CA 1.247 60.286 59.018 0.035 0.000 1.742 243 C CB -1.117 26.639 27.740 0.028 0.000 2.017 243 C HN 0.606 nan 8.230 nan 0.000 0.481 244 L N 1.550 122.798 121.223 0.043 0.000 2.156 244 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 244 L C 2.399 179.295 176.870 0.044 0.000 1.095 244 L CA 2.168 57.033 54.840 0.042 0.000 0.770 244 L CB -1.201 40.887 42.059 0.048 0.000 0.914 244 L HN 0.318 nan 8.230 nan 0.000 0.439 245 G N -0.238 108.595 108.800 0.054 0.000 2.418 245 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 245 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 245 G C 1.621 176.551 174.900 0.051 0.000 1.158 245 G CA 1.131 46.265 45.100 0.057 0.000 0.771 245 G HN 0.446 nan 8.290 nan 0.000 0.545 246 I N 0.177 120.774 120.570 0.045 0.000 2.252 246 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 246 I C 2.707 178.841 176.117 0.028 0.000 1.102 246 I CA 0.999 62.320 61.300 0.035 0.000 1.385 246 I CB -0.146 37.870 38.000 0.027 0.000 1.064 246 I HN 0.140 nan 8.210 nan 0.000 0.414 247 E N 1.734 121.949 120.200 0.025 0.000 2.153 247 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 247 E C 1.652 178.264 176.600 0.019 0.000 0.988 247 E CA 1.273 57.684 56.400 0.019 0.000 0.811 247 E CB 0.080 29.791 29.700 0.018 0.000 0.746 247 E HN 0.445 nan 8.360 nan 0.000 0.466 248 K N -1.067 119.348 120.400 0.026 0.000 2.458 248 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 248 K C 0.802 177.423 176.600 0.035 0.000 1.024 248 K CA 0.472 56.775 56.287 0.026 0.000 1.108 248 K CB 0.458 32.973 32.500 0.026 0.000 0.846 248 K HN 0.237 nan 8.250 nan 0.000 0.518 249 G N 0.902 109.727 108.800 0.041 0.000 2.144 249 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 249 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 249 G C 0.253 175.209 174.900 0.094 0.000 0.988 249 G CA -0.541 44.593 45.100 0.057 0.000 0.659 249 G HN 0.294 nan 8.290 nan 0.000 0.522 250 C N 0.440 119.790 119.300 0.084 0.000 2.634 250 C HA 0.397 4.857 4.460 -0.000 0.000 0.417 250 C C 1.789 176.821 174.990 0.071 0.000 1.334 250 C CA 0.706 59.785 59.018 0.103 0.000 1.829 250 C CB 0.842 28.639 27.740 0.094 0.000 2.665 250 C HN 0.617 nan 8.230 nan 0.000 0.614 251 E N -0.042 120.193 120.200 0.058 0.000 2.389 251 E HA 0.244 4.594 4.350 -0.000 0.000 0.199 251 E C -0.482 175.839 176.600 -0.464 0.000 0.978 251 E CA 0.664 56.941 56.400 -0.205 0.000 0.912 251 E CB 0.201 29.686 29.700 -0.358 0.000 0.907 251 E HN 0.630 nan 8.360 nan 0.000 0.494 252 F N -0.486 119.452 119.950 -0.020 0.000 2.588 252 F HA 0.517 5.044 4.527 -0.000 0.000 0.314 252 F C -0.509 175.294 175.800 0.005 0.000 1.069 252 F CA -1.678 56.311 58.000 -0.017 0.000 0.931 252 F CB 1.667 40.649 39.000 -0.030 0.000 1.260 252 F HN -0.325 nan 8.300 nan 0.000 0.465 253 V N -0.158 119.879 119.914 0.205 0.000 2.709 253 V HA 0.690 4.810 4.120 -0.000 0.000 0.308 253 V C -0.949 175.207 176.094 0.104 0.000 1.062 253 V CA -1.034 61.346 62.300 0.133 0.000 0.901 253 V CB 1.867 33.749 31.823 0.098 0.000 1.003 253 V HN 0.894 nan 8.190 nan 0.000 0.425 254 R N 3.358 123.898 120.500 0.066 0.000 2.265 254 R HA 0.812 5.152 4.340 -0.000 0.000 0.328 254 R C -0.939 175.357 176.300 -0.006 0.000 0.969 254 R CA -0.275 55.833 56.100 0.014 0.000 0.832 254 R CB 1.564 31.857 30.300 -0.010 0.000 1.139 254 R HN 1.189 nan 8.270 nan 0.000 0.457 255 V N 0.965 120.856 119.914 -0.038 0.000 3.114 255 V HA 0.422 4.542 4.120 -0.000 0.000 0.308 255 V C -0.269 175.779 176.094 -0.076 0.000 1.168 255 V CA -0.767 61.524 62.300 -0.015 0.000 1.015 255 V CB 2.034 33.886 31.823 0.049 0.000 1.050 255 V HN 0.868 nan 8.190 nan 0.000 0.433 256 H N -0.435 118.663 119.070 0.046 0.000 2.451 256 H HA 0.285 4.841 4.556 -0.000 0.000 0.294 256 H C 0.148 175.509 175.328 0.056 0.000 1.028 256 H CA 1.259 57.343 56.048 0.059 0.000 1.349 256 H CB 0.400 30.197 29.762 0.059 0.000 1.444 256 H HN 0.704 nan 8.280 nan 0.000 0.538 257 D N 1.474 121.980 120.400 0.177 0.000 2.524 257 D HA 0.044 4.684 4.640 -0.000 0.000 0.222 257 D C 0.832 177.166 176.300 0.057 0.000 1.142 257 D CA 0.044 54.105 54.000 0.102 0.000 0.973 257 D CB 1.705 42.552 40.800 0.079 0.000 1.025 257 D HN 0.106 nan 8.370 nan 0.000 0.519 258 V N 2.231 122.165 119.914 0.035 0.000 2.307 258 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 258 V C 2.584 178.675 176.094 -0.004 0.000 1.045 258 V CA 1.545 63.844 62.300 -0.002 0.000 1.024 258 V CB -0.261 31.535 31.823 -0.045 0.000 0.651 258 V HN 0.436 nan 8.190 nan 0.000 0.449 259 K N 0.119 120.520 120.400 0.001 0.000 2.032 259 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 259 K C 2.076 178.679 176.600 0.005 0.000 1.048 259 K CA 2.183 58.468 56.287 -0.003 0.000 0.927 259 K CB -0.057 32.445 32.500 0.002 0.000 0.712 259 K HN 0.477 nan 8.250 nan 0.000 0.441 260 E N -0.064 120.145 120.200 0.014 0.000 2.051 260 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 260 E C 1.999 178.610 176.600 0.019 0.000 0.979 260 E CA 1.173 57.583 56.400 0.016 0.000 0.803 260 E CB 0.016 29.727 29.700 0.019 0.000 0.761 260 E HN 0.250 nan 8.360 nan 0.000 0.451 261 M N 0.121 119.736 119.600 0.025 0.000 2.254 261 M HA -0.021 4.459 4.480 -0.000 0.000 0.265 261 M C 2.335 178.651 176.300 0.028 0.000 1.066 261 M CA 1.044 56.363 55.300 0.031 0.000 1.123 261 M CB -0.939 31.686 32.600 0.042 0.000 1.388 261 M HN 0.067 nan 8.290 nan 0.000 0.425 262 S N 0.363 116.073 115.700 0.018 0.000 2.368 262 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 262 S C 2.082 176.693 174.600 0.018 0.000 1.030 262 S CA 1.215 59.425 58.200 0.016 0.000 0.999 262 S CB 0.043 63.236 63.200 -0.012 0.000 0.844 262 S HN 0.446 nan 8.310 nan 0.000 0.459 263 R N 0.149 120.656 120.500 0.012 0.000 2.066 263 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 263 R C 2.606 178.914 176.300 0.015 0.000 1.131 263 R CA 1.698 57.804 56.100 0.012 0.000 0.955 263 R CB -0.347 29.958 30.300 0.008 0.000 0.851 263 R HN 0.447 nan 8.270 nan 0.000 0.432 264 M N 0.044 119.654 119.600 0.017 0.000 2.108 264 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 264 M C 2.488 178.800 176.300 0.020 0.000 1.066 264 M CA 1.838 57.149 55.300 0.018 0.000 1.107 264 M CB -0.349 32.265 32.600 0.022 0.000 1.356 264 M HN 0.269 nan 8.290 nan 0.000 0.406 265 A N 0.051 122.886 122.820 0.025 0.000 1.930 265 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 265 A C 2.146 179.742 177.584 0.020 0.000 1.175 265 A CA 1.727 53.780 52.037 0.026 0.000 0.627 265 A CB -0.566 18.456 19.000 0.037 0.000 0.815 265 A HN 0.458 nan 8.150 nan 0.000 0.443 266 K N -1.327 119.086 120.400 0.021 0.000 2.097 266 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 266 K C 1.980 178.586 176.600 0.010 0.000 1.050 266 K CA 1.623 57.920 56.287 0.017 0.000 0.938 266 K CB -0.197 32.315 32.500 0.019 0.000 0.718 266 K HN 0.356 nan 8.250 nan 0.000 0.442 267 M N 0.558 120.165 119.600 0.011 0.000 2.132 267 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 267 M C 1.825 178.129 176.300 0.007 0.000 1.065 267 M CA 1.471 56.776 55.300 0.008 0.000 1.122 267 M CB -0.109 32.495 32.600 0.008 0.000 1.365 267 M HN 0.124 nan 8.290 nan 0.000 0.411 268 M N 0.154 119.760 119.600 0.009 0.000 2.108 268 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 268 M C 1.671 177.974 176.300 0.004 0.000 1.066 268 M CA 1.689 56.994 55.300 0.008 0.000 1.107 268 M CB -1.677 30.931 32.600 0.013 0.000 1.356 268 M HN 0.232 nan 8.290 nan 0.000 0.406 269 D N 0.436 120.838 120.400 0.002 0.000 2.117 269 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 269 D C 1.991 178.288 176.300 -0.005 0.000 0.987 269 D CA 1.669 55.666 54.000 -0.005 0.000 0.829 269 D CB -0.199 40.596 40.800 -0.009 0.000 0.961 269 D HN 0.347 nan 8.370 nan 0.000 0.460 270 A N 0.391 123.210 122.820 -0.002 0.000 1.930 270 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 270 A C 2.237 179.820 177.584 -0.003 0.000 1.175 270 A CA 1.060 53.095 52.037 -0.003 0.000 0.627 270 A CB -0.442 18.557 19.000 -0.001 0.000 0.815 270 A HN 0.145 nan 8.150 nan 0.000 0.443 271 M N -0.280 119.319 119.600 -0.001 0.000 2.200 271 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 271 M C 2.046 178.344 176.300 -0.003 0.000 1.066 271 M CA 1.536 56.836 55.300 -0.001 0.000 1.127 271 M CB -0.455 32.146 32.600 0.001 0.000 1.379 271 M HN 0.680 nan 8.290 nan 0.000 0.420 272 I N -2.957 117.611 120.570 -0.003 0.000 3.578 272 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 272 I C 1.010 177.121 176.117 -0.010 0.000 1.280 272 I CA 0.640 61.937 61.300 -0.006 0.000 1.347 272 I CB -0.425 37.573 38.000 -0.004 0.000 1.051 272 I HN 0.430 nan 8.210 nan 0.000 0.460 273 G N 2.239 111.033 108.800 -0.010 0.000 2.149 273 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.235 273 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.235 273 G C 0.179 175.069 174.900 -0.017 0.000 1.018 273 G CA 0.380 45.472 45.100 -0.013 0.000 0.728 273 G HN 0.588 nan 8.290 nan 0.000 0.508 274 K N 0.000 120.390 120.400 -0.016 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 274 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543