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 3id5_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKIYLIEHVI GAVAYDENGN IVDYITNPRD LGKITEELLN NEKGIPFSAT DATA SEQUENCE VELLKKVNPQ EVVVENEAEV PKLQALGYRV SYEPYSKVSR IFRESLPKVA DATA SEQUENCE IDIKFASNEE DYYNFLHELS LEYTRRKLRS AAQKRDLLAI QAVRAMDDID DATA SEQUENCE KTINLFSERL REWYSIHFPE LDKLIEDHEE YATIVSRFGD RGFLTIDSLK DATA SEQUENCE ELGFNEQRIN RILDAAKKSI GADISEDDLS AMRMIANTIL DLYNIRRNLN DATA SEQUENCE NYLEGVMKEV APNVTALVGP ALGARLLSIA GSLDELAKMP ASTIQVLGAE DATA SEQUENCE KALFRXXXXX XRPPKHGIIF QYPAIHTSPR WQRGKIARAL AAKLAIAARV DATA SEQUENCE DAFSGRFIGD QLNEQLKKRI DEIKEKF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.100 176.094 0.010 0.000 1.182 2 V CA 0.000 62.312 62.300 0.019 0.000 1.235 2 V CB 0.000 31.833 31.823 0.017 0.000 1.184 3 K N 2.479 122.887 120.400 0.014 0.000 2.227 3 K HA 0.745 5.064 4.320 -0.001 0.000 0.280 3 K C -1.073 175.527 176.600 -0.002 0.000 1.041 3 K CA -0.607 55.664 56.287 -0.027 0.000 0.905 3 K CB 1.317 33.790 32.500 -0.045 0.000 1.068 3 K HN 0.449 nan 8.250 nan 0.000 0.470 4 I N 4.583 125.116 120.570 -0.062 0.000 2.404 4 I HA 0.222 4.392 4.170 -0.001 0.000 0.293 4 I C -1.052 175.021 176.117 -0.074 0.000 0.992 4 I CA -0.433 60.870 61.300 0.005 0.000 1.149 4 I CB 1.215 39.208 38.000 -0.012 0.000 1.315 4 I HN 0.509 nan 8.210 nan 0.000 0.446 5 Y N 6.144 126.466 120.300 0.037 0.000 2.327 5 Y HA 0.388 4.937 4.550 -0.001 0.000 0.336 5 Y C -0.021 175.904 175.900 0.043 0.000 1.035 5 Y CA -0.599 57.520 58.100 0.032 0.000 1.165 5 Y CB 1.055 39.538 38.460 0.037 0.000 1.181 5 Y HN 0.293 nan 8.280 nan 0.000 0.494 6 L N 5.982 127.262 121.223 0.095 0.000 2.275 6 L HA 0.501 4.841 4.340 -0.001 0.000 0.288 6 L C -1.262 175.614 176.870 0.010 0.000 1.046 6 L CA -0.607 54.249 54.840 0.027 0.000 0.805 6 L CB 0.795 42.824 42.059 -0.051 0.000 1.193 6 L HN 0.623 nan 8.230 nan 0.000 0.426 7 I N 4.712 125.265 120.570 -0.028 0.000 2.378 7 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 7 I C -0.113 175.911 176.117 -0.155 0.000 0.992 7 I CA -0.103 61.095 61.300 -0.170 0.000 1.154 7 I CB 1.842 39.593 38.000 -0.415 0.000 1.315 7 I HN 0.550 nan 8.210 nan 0.000 0.448 8 E N 4.934 125.062 120.200 -0.120 0.000 2.158 8 E HA 0.553 4.902 4.350 -0.001 0.000 0.271 8 E C -1.301 175.421 176.600 0.203 0.000 0.911 8 E CA -0.642 55.753 56.400 -0.009 0.000 0.767 8 E CB 1.737 31.207 29.700 -0.384 0.000 1.120 8 E HN 0.521 nan 8.360 nan 0.000 0.405 9 H N 0.845 120.096 119.070 0.303 0.000 2.960 9 H HA 0.225 4.781 4.556 -0.001 0.000 0.323 9 H C 0.439 175.861 175.328 0.156 0.000 1.326 9 H CA -0.627 55.562 56.048 0.235 0.000 1.124 9 H CB 0.810 30.716 29.762 0.239 0.000 1.853 9 H HN 0.297 nan 8.280 nan 0.000 0.536 10 V N 1.906 121.453 119.914 -0.612 0.000 2.324 10 V HA -0.306 3.814 4.120 -0.001 0.000 0.250 10 V C 2.392 178.223 176.094 -0.438 0.000 1.060 10 V CA 2.555 64.589 62.300 -0.444 0.000 1.042 10 V CB -1.024 30.532 31.823 -0.445 0.000 0.650 10 V HN 0.713 nan 8.190 nan 0.000 0.450 11 I N -2.013 118.335 120.570 -0.369 0.000 2.493 11 I HA 0.321 4.490 4.170 -0.001 0.000 0.254 11 I C 1.131 177.095 176.117 -0.254 0.000 1.160 11 I CA 1.329 62.182 61.300 -0.744 0.000 1.445 11 I CB -0.478 37.296 38.000 -0.378 0.000 1.086 11 I HN 0.378 nan 8.210 nan 0.000 0.433 12 G N 0.559 109.334 108.800 -0.041 0.000 2.334 12 G HA2 0.453 4.412 3.960 -0.001 0.000 0.249 12 G HA3 0.453 4.412 3.960 -0.001 0.000 0.249 12 G C -1.675 173.340 174.900 0.192 0.000 1.327 12 G CA -0.295 44.840 45.100 0.059 0.000 0.979 12 G HN 0.583 nan 8.290 nan 0.000 0.471 13 A N -0.641 122.288 122.820 0.181 0.000 2.303 13 A HA 0.798 5.117 4.320 -0.001 0.000 0.320 13 A C -0.552 177.075 177.584 0.072 0.000 1.192 13 A CA -0.467 51.654 52.037 0.140 0.000 0.821 13 A CB 1.545 20.632 19.000 0.146 0.000 1.188 13 A HN 1.696 nan 8.150 nan 0.000 0.492 14 V N 1.660 121.570 119.914 -0.006 0.000 2.531 14 V HA 0.685 4.804 4.120 -0.001 0.000 0.301 14 V C 0.371 176.405 176.094 -0.099 0.000 1.034 14 V CA -0.527 61.734 62.300 -0.066 0.000 0.865 14 V CB 1.465 33.211 31.823 -0.129 0.000 0.995 14 V HN 1.170 nan 8.190 nan 0.000 0.424 15 A N 4.564 127.306 122.820 -0.130 0.000 2.260 15 A HA 0.815 5.134 4.320 -0.001 0.000 0.308 15 A C -1.144 176.341 177.584 -0.166 0.000 1.254 15 A CA -0.237 51.754 52.037 -0.076 0.000 0.874 15 A CB 0.239 19.208 19.000 -0.051 0.000 1.153 15 A HN 0.735 nan 8.150 nan 0.000 0.527 16 Y N 1.124 121.464 120.300 0.066 0.000 2.528 16 Y HA 0.407 4.956 4.550 -0.001 0.000 0.335 16 Y C 0.716 176.695 175.900 0.131 0.000 1.093 16 Y CA -0.588 57.559 58.100 0.077 0.000 1.134 16 Y CB 1.507 39.993 38.460 0.044 0.000 1.253 16 Y HN 0.840 nan 8.280 nan 0.000 0.478 17 D N -0.311 120.256 120.400 0.279 0.000 2.478 17 D HA 0.014 4.653 4.640 -0.001 0.000 0.274 17 D C 0.579 177.006 176.300 0.211 0.000 1.234 17 D CA -0.353 53.785 54.000 0.230 0.000 1.069 17 D CB 0.428 41.310 40.800 0.137 0.000 1.113 17 D HN 0.802 nan 8.370 nan 0.000 0.571 18 E N -0.950 119.365 120.200 0.193 0.000 2.338 18 E HA -0.136 4.213 4.350 -0.001 0.000 0.197 18 E C 0.499 177.039 176.600 -0.101 0.000 1.007 18 E CA 0.746 57.199 56.400 0.089 0.000 0.849 18 E CB -0.320 29.491 29.700 0.184 0.000 0.774 18 E HN 0.254 nan 8.360 nan 0.000 0.506 19 N N 0.187 118.865 118.700 -0.036 0.000 2.204 19 N HA 0.113 4.852 4.740 -0.001 0.000 0.219 19 N C 0.426 175.908 175.510 -0.047 0.000 1.151 19 N CA 0.668 53.690 53.050 -0.048 0.000 0.867 19 N CB 1.556 40.040 38.487 -0.005 0.000 1.043 19 N HN 0.363 nan 8.380 nan 0.000 0.516 20 G N 1.262 110.034 108.800 -0.046 0.000 2.149 20 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.235 20 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.235 20 G C -0.546 174.477 174.900 0.205 0.000 1.018 20 G CA -0.381 44.697 45.100 -0.037 0.000 0.728 20 G HN 0.393 nan 8.290 nan 0.000 0.508 21 N N -0.379 118.475 118.700 0.256 0.000 2.421 21 N HA 0.605 5.344 4.740 -0.001 0.000 0.285 21 N C 0.349 175.975 175.510 0.192 0.000 1.027 21 N CA -0.883 52.296 53.050 0.216 0.000 0.918 21 N CB 1.372 39.923 38.487 0.107 0.000 1.152 21 N HN 0.256 nan 8.380 nan 0.000 0.485 22 I N 1.915 122.507 120.570 0.037 0.000 2.598 22 I HA -0.054 4.115 4.170 -0.001 0.000 0.284 22 I C 0.981 177.049 176.117 -0.082 0.000 1.140 22 I CA -0.131 61.032 61.300 -0.227 0.000 1.420 22 I CB 0.452 38.345 38.000 -0.178 0.000 1.387 22 I HN 0.454 nan 8.210 nan 0.000 0.553 23 V N 3.876 123.728 119.914 -0.103 0.000 2.581 23 V HA 0.147 4.267 4.120 -0.001 0.000 0.240 23 V C 0.486 176.557 176.094 -0.038 0.000 1.054 23 V CA 1.193 63.472 62.300 -0.035 0.000 1.076 23 V CB -0.211 31.604 31.823 -0.014 0.000 0.748 23 V HN 0.836 nan 8.190 nan 0.000 0.474 24 D N -1.873 118.495 120.400 -0.053 0.000 2.685 24 D HA 0.350 4.989 4.640 -0.001 0.000 0.236 24 D C -2.018 174.275 176.300 -0.011 0.000 1.233 24 D CA -0.313 53.646 54.000 -0.069 0.000 0.760 24 D CB 2.647 43.386 40.800 -0.101 0.000 1.410 24 D HN 0.201 nan 8.370 nan 0.000 0.439 25 Y N -0.505 119.750 120.300 -0.076 0.000 2.534 25 Y HA 0.724 5.273 4.550 -0.001 0.000 0.345 25 Y C -1.285 174.601 175.900 -0.022 0.000 1.031 25 Y CA -1.059 57.004 58.100 -0.061 0.000 1.022 25 Y CB 1.398 39.821 38.460 -0.063 0.000 1.292 25 Y HN 0.184 nan 8.280 nan 0.000 0.459 26 I N 3.525 124.178 120.570 0.138 0.000 2.410 26 I HA 0.249 4.418 4.170 -0.001 0.000 0.286 26 I C -0.681 175.551 176.117 0.191 0.000 1.009 26 I CA -0.637 60.728 61.300 0.110 0.000 1.111 26 I CB 2.212 40.240 38.000 0.046 0.000 1.262 26 I HN 0.796 nan 8.210 nan 0.000 0.443 27 T N 5.164 119.860 114.554 0.236 0.000 2.832 27 T HA 0.177 4.526 4.350 -0.001 0.000 0.296 27 T C 0.324 175.123 174.700 0.164 0.000 0.968 27 T CA -0.466 61.769 62.100 0.224 0.000 1.107 27 T CB 0.275 69.299 68.868 0.259 0.000 0.916 27 T HN 0.354 nan 8.240 nan 0.000 0.517 28 N N 4.405 123.197 118.700 0.153 0.000 2.492 28 N HA 0.194 4.933 4.740 -0.001 0.000 0.260 28 N C -2.179 173.452 175.510 0.202 0.000 1.215 28 N CA -1.495 51.627 53.050 0.121 0.000 0.923 28 N CB 0.408 38.906 38.487 0.018 0.000 1.092 28 N HN 0.385 nan 8.380 nan 0.000 0.448 29 P HA 0.186 nan 4.420 nan 0.000 0.275 29 P C -0.424 176.886 177.300 0.016 0.000 1.228 29 P CA -0.228 62.894 63.100 0.037 0.000 0.786 29 P CB 0.768 32.488 31.700 0.034 0.000 0.927 30 R N 1.046 121.440 120.500 -0.177 0.000 4.980 30 R HA 0.099 4.439 4.340 -0.001 0.000 0.190 30 R C 0.002 176.387 176.300 0.141 0.000 2.095 30 R CA 0.146 56.058 56.100 -0.312 0.000 1.717 30 R CB -0.810 29.137 30.300 -0.590 0.000 1.337 30 R HN 0.425 nan 8.270 nan 0.000 0.820 31 D N 0.062 120.602 120.400 0.234 0.000 2.303 31 D HA 0.108 4.747 4.640 -0.001 0.000 0.236 31 D C 0.932 177.427 176.300 0.325 0.000 1.068 31 D CA -0.450 53.709 54.000 0.265 0.000 0.830 31 D CB 1.193 42.092 40.800 0.166 0.000 1.109 31 D HN 0.024 nan 8.370 nan 0.000 0.496 32 L N 2.914 124.301 121.223 0.274 0.000 2.056 32 L HA 0.044 4.384 4.340 -0.001 0.000 0.207 32 L C 2.381 179.324 176.870 0.122 0.000 1.078 32 L CA 1.275 56.161 54.840 0.076 0.000 0.749 32 L CB -0.293 41.641 42.059 -0.207 0.000 0.901 32 L HN 0.585 nan 8.230 nan 0.000 0.433 33 G N -0.019 108.947 108.800 0.277 0.000 2.446 33 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 33 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 33 G C 1.725 176.723 174.900 0.164 0.000 1.168 33 G CA 0.655 45.919 45.100 0.274 0.000 0.771 33 G HN 0.279 nan 8.290 nan 0.000 0.551 34 K N -0.220 120.265 120.400 0.140 0.000 2.007 34 K HA 0.116 4.436 4.320 -0.001 0.000 0.206 34 K C 2.504 179.141 176.600 0.062 0.000 1.047 34 K CA 0.857 57.201 56.287 0.094 0.000 0.937 34 K CB -0.223 32.324 32.500 0.078 0.000 0.718 34 K HN 0.304 nan 8.250 nan 0.000 0.438 35 I N 1.024 121.632 120.570 0.062 0.000 2.286 35 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 35 I C 2.108 178.241 176.117 0.027 0.000 1.115 35 I CA 1.196 62.489 61.300 -0.012 0.000 1.392 35 I CB -0.525 37.508 38.000 0.055 0.000 1.065 35 I HN 0.206 nan 8.210 nan 0.000 0.418 36 T N -0.153 114.451 114.554 0.084 0.000 2.708 36 T HA -0.215 4.134 4.350 -0.001 0.000 0.266 36 T C 1.826 176.630 174.700 0.174 0.000 1.037 36 T CA 1.514 63.705 62.100 0.151 0.000 1.146 36 T CB -0.226 68.710 68.868 0.112 0.000 0.865 36 T HN 0.228 nan 8.240 nan 0.000 0.435 37 E N 1.089 121.368 120.200 0.132 0.000 2.077 37 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 37 E C 2.248 178.939 176.600 0.152 0.000 0.989 37 E CA 1.103 57.581 56.400 0.129 0.000 0.800 37 E CB -0.120 29.647 29.700 0.112 0.000 0.746 37 E HN 0.535 nan 8.360 nan 0.000 0.452 38 E N -0.329 119.959 120.200 0.147 0.000 2.150 38 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 38 E C 2.086 178.912 176.600 0.376 0.000 0.985 38 E CA 0.542 57.081 56.400 0.231 0.000 0.814 38 E CB -0.042 29.739 29.700 0.135 0.000 0.752 38 E HN 0.293 nan 8.360 nan 0.000 0.466 39 L N 0.625 122.031 121.223 0.305 0.000 2.141 39 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 39 L C 2.321 179.386 176.870 0.326 0.000 1.094 39 L CA 0.670 55.710 54.840 0.333 0.000 0.763 39 L CB -0.120 42.044 42.059 0.175 0.000 0.908 39 L HN 0.181 nan 8.230 nan 0.000 0.437 40 L N -0.555 120.844 121.223 0.293 0.000 2.093 40 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 40 L C 2.138 179.095 176.870 0.144 0.000 1.085 40 L CA 0.794 55.755 54.840 0.202 0.000 0.755 40 L CB -0.545 41.587 42.059 0.120 0.000 0.904 40 L HN 0.364 nan 8.230 nan 0.000 0.435 41 N N 0.153 118.944 118.700 0.151 0.000 2.270 41 N HA -0.173 4.566 4.740 -0.001 0.000 0.181 41 N C 1.602 177.162 175.510 0.083 0.000 1.016 41 N CA 1.013 54.131 53.050 0.113 0.000 0.870 41 N CB -0.463 38.101 38.487 0.128 0.000 0.979 41 N HN 0.263 nan 8.380 nan 0.000 0.431 42 N N 1.131 119.891 118.700 0.101 0.000 2.309 42 N HA -0.079 4.660 4.740 -0.001 0.000 0.182 42 N C 1.316 176.831 175.510 0.008 0.000 1.018 42 N CA 0.764 53.812 53.050 -0.003 0.000 0.876 42 N CB 0.156 38.608 38.487 -0.059 0.000 0.972 42 N HN 0.328 nan 8.380 nan 0.000 0.434 43 E N -0.138 120.099 120.200 0.061 0.000 2.106 43 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 43 E C 1.441 178.055 176.600 0.023 0.000 0.984 43 E CA 0.840 57.272 56.400 0.053 0.000 0.806 43 E CB 0.092 29.844 29.700 0.086 0.000 0.750 43 E HN 0.377 nan 8.360 nan 0.000 0.458 44 K N -1.068 119.347 120.400 0.025 0.000 2.365 44 K HA 0.009 4.328 4.320 -0.001 0.000 0.197 44 K C 1.118 177.714 176.600 -0.007 0.000 1.042 44 K CA 0.640 56.933 56.287 0.011 0.000 0.987 44 K CB 0.635 33.147 32.500 0.021 0.000 0.779 44 K HN 0.244 nan 8.250 nan 0.000 0.484 45 G N 0.999 109.790 108.800 -0.015 0.000 2.192 45 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.193 45 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.193 45 G C -0.111 174.769 174.900 -0.033 0.000 0.999 45 G CA -0.610 44.468 45.100 -0.036 0.000 0.659 45 G HN 0.068 nan 8.290 nan 0.000 0.503 46 I N 3.251 123.815 120.570 -0.010 0.000 2.471 46 I HA 0.368 4.537 4.170 -0.001 0.000 0.286 46 I C -1.567 174.538 176.117 -0.020 0.000 1.079 46 I CA -1.962 59.342 61.300 0.006 0.000 1.398 46 I CB 0.877 38.901 38.000 0.041 0.000 1.403 46 I HN -0.084 nan 8.210 nan 0.000 0.530 47 P HA 0.176 nan 4.420 nan 0.000 0.274 47 P C -0.591 176.734 177.300 0.041 0.000 1.246 47 P CA -0.458 62.584 63.100 -0.097 0.000 0.795 47 P CB 0.355 32.020 31.700 -0.059 0.000 1.006 48 F N -0.091 119.871 119.950 0.021 0.000 2.553 48 F HA -0.001 4.525 4.527 -0.001 0.000 0.356 48 F C 2.120 177.937 175.800 0.029 0.000 1.142 48 F CA -0.182 57.835 58.000 0.028 0.000 1.322 48 F CB -0.807 38.208 39.000 0.025 0.000 1.126 48 F HN 0.320 nan 8.300 nan 0.000 0.599 49 S N 1.202 117.045 115.700 0.238 0.000 2.419 49 S HA -0.189 4.280 4.470 -0.001 0.000 0.235 49 S C 1.971 176.648 174.600 0.127 0.000 1.019 49 S CA 0.718 59.002 58.200 0.140 0.000 0.982 49 S CB -0.751 62.508 63.200 0.100 0.000 0.789 49 S HN 0.690 nan 8.310 nan 0.000 0.490 50 A N 1.688 124.606 122.820 0.163 0.000 1.969 50 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 50 A C 2.359 180.019 177.584 0.127 0.000 1.169 50 A CA 1.819 53.938 52.037 0.136 0.000 0.635 50 A CB -1.348 17.737 19.000 0.142 0.000 0.810 50 A HN 0.580 nan 8.150 nan 0.000 0.445 51 T N -0.413 114.232 114.554 0.152 0.000 2.770 51 T HA -0.076 4.273 4.350 -0.001 0.000 0.263 51 T C 1.894 176.606 174.700 0.019 0.000 1.039 51 T CA 1.403 63.538 62.100 0.058 0.000 1.142 51 T CB -0.446 68.427 68.868 0.009 0.000 0.868 51 T HN 0.154 nan 8.240 nan 0.000 0.435 52 V N 1.528 121.473 119.914 0.051 0.000 2.332 52 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 52 V C 2.544 178.670 176.094 0.053 0.000 1.055 52 V CA 1.839 64.174 62.300 0.059 0.000 1.038 52 V CB -0.668 31.202 31.823 0.078 0.000 0.651 52 V HN 0.418 nan 8.190 nan 0.000 0.450 53 E N -0.285 119.945 120.200 0.049 0.000 2.077 53 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 53 E C 1.975 178.583 176.600 0.013 0.000 0.989 53 E CA 1.133 57.553 56.400 0.034 0.000 0.800 53 E CB -0.307 29.413 29.700 0.034 0.000 0.746 53 E HN 0.449 nan 8.360 nan 0.000 0.452 54 L N 0.297 121.523 121.223 0.004 0.000 2.017 54 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 54 L C 1.864 178.705 176.870 -0.049 0.000 1.073 54 L CA 1.623 56.449 54.840 -0.024 0.000 0.745 54 L CB -0.290 41.758 42.059 -0.018 0.000 0.894 54 L HN 0.185 nan 8.230 nan 0.000 0.432 55 L N -0.913 120.262 121.223 -0.080 0.000 2.201 55 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 55 L C 2.542 179.414 176.870 0.003 0.000 1.105 55 L CA 1.093 55.834 54.840 -0.165 0.000 0.775 55 L CB -0.564 41.231 42.059 -0.440 0.000 0.913 55 L HN 0.301 nan 8.230 nan 0.000 0.440 56 K N 0.937 121.375 120.400 0.063 0.000 2.057 56 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 56 K C 1.706 178.336 176.600 0.050 0.000 1.050 56 K CA 1.302 57.645 56.287 0.094 0.000 0.935 56 K CB 0.012 32.556 32.500 0.072 0.000 0.715 56 K HN 0.351 nan 8.250 nan 0.000 0.439 57 K N 0.165 120.574 120.400 0.014 0.000 2.504 57 K HA 0.070 4.390 4.320 -0.001 0.000 0.199 57 K C 0.803 177.396 176.600 -0.011 0.000 1.028 57 K CA 0.293 56.577 56.287 -0.005 0.000 1.164 57 K CB 0.716 33.200 32.500 -0.027 0.000 0.877 57 K HN -0.101 nan 8.250 nan 0.000 0.508 58 V N 0.470 120.384 119.914 0.000 0.000 3.245 58 V HA -0.106 4.013 4.120 -0.001 0.000 0.246 58 V C -0.529 175.581 176.094 0.028 0.000 1.487 58 V CA 0.090 62.388 62.300 -0.003 0.000 1.154 58 V CB -0.333 31.472 31.823 -0.030 0.000 0.971 58 V HN 0.651 nan 8.190 nan 0.000 0.443 59 N N 0.911 119.654 118.700 0.072 0.000 2.725 59 N HA -0.167 4.572 4.740 -0.001 0.000 0.280 59 N C -2.475 173.103 175.510 0.114 0.000 1.017 59 N CA 0.503 53.652 53.050 0.165 0.000 0.813 59 N CB -1.698 36.883 38.487 0.157 0.000 0.931 59 N HN 0.366 nan 8.380 nan 0.000 0.570 60 P HA 0.072 nan 4.420 nan 0.000 0.273 60 P C 0.830 178.167 177.300 0.062 0.000 1.250 60 P CA -0.494 62.626 63.100 0.033 0.000 0.793 60 P CB 0.629 32.314 31.700 -0.025 0.000 1.011 61 Q N 0.179 119.997 119.800 0.031 0.000 2.049 61 Q HA -0.059 4.280 4.340 -0.001 0.000 0.198 61 Q C 0.404 176.418 176.000 0.024 0.000 0.971 61 Q CA 1.503 57.323 55.803 0.028 0.000 0.833 61 Q CB 0.045 28.790 28.738 0.012 0.000 0.896 61 Q HN 0.614 nan 8.270 nan 0.000 0.434 62 E N 0.427 120.622 120.200 -0.008 0.000 2.290 62 E HA 0.387 4.736 4.350 -0.001 0.000 0.274 62 E C -1.428 175.120 176.600 -0.086 0.000 0.889 62 E CA -0.504 55.875 56.400 -0.035 0.000 0.760 62 E CB 2.276 31.943 29.700 -0.055 0.000 1.206 62 E HN -0.018 nan 8.360 nan 0.000 0.419 63 V N 1.303 121.162 119.914 -0.092 0.000 2.581 63 V HA 0.745 4.864 4.120 -0.001 0.000 0.303 63 V C -0.524 175.474 176.094 -0.160 0.000 1.041 63 V CA -0.830 61.383 62.300 -0.145 0.000 0.907 63 V CB 1.457 33.184 31.823 -0.160 0.000 0.994 63 V HN 0.403 nan 8.190 nan 0.000 0.442 64 V N 5.326 125.104 119.914 -0.226 0.000 2.443 64 V HA 0.722 4.841 4.120 -0.001 0.000 0.293 64 V C -0.452 175.588 176.094 -0.090 0.000 1.021 64 V CA -0.164 62.013 62.300 -0.205 0.000 0.848 64 V CB 1.671 33.245 31.823 -0.414 0.000 0.998 64 V HN 0.901 nan 8.190 nan 0.000 0.424 65 V N 5.721 125.629 119.914 -0.009 0.000 2.713 65 V HA 0.480 4.599 4.120 -0.001 0.000 0.307 65 V C 1.145 177.302 176.094 0.106 0.000 1.052 65 V CA -0.426 61.890 62.300 0.027 0.000 0.967 65 V CB 1.577 33.403 31.823 0.006 0.000 1.019 65 V HN 0.961 nan 8.190 nan 0.000 0.459 66 E N 1.333 121.579 120.200 0.077 0.000 2.106 66 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 66 E C 0.431 177.166 176.600 0.226 0.000 0.984 66 E CA 0.961 57.426 56.400 0.109 0.000 0.806 66 E CB 0.068 29.801 29.700 0.054 0.000 0.750 66 E HN 0.592 nan 8.360 nan 0.000 0.458 67 N N 0.576 119.360 118.700 0.141 0.000 2.392 67 N HA -0.004 4.736 4.740 -0.001 0.000 0.283 67 N C 0.148 175.604 175.510 -0.089 0.000 1.003 67 N CA -0.222 52.868 53.050 0.067 0.000 0.892 67 N CB 1.337 39.819 38.487 -0.009 0.000 1.193 67 N HN 0.078 nan 8.380 nan 0.000 0.487 68 E N 2.117 122.066 120.200 -0.418 0.000 2.347 68 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 68 E C 0.934 177.340 176.600 -0.323 0.000 1.008 68 E CA 0.695 56.664 56.400 -0.719 0.000 0.852 68 E CB 0.043 28.975 29.700 -1.280 0.000 0.783 68 E HN 0.494 nan 8.360 nan 0.000 0.505 69 A N 1.375 124.076 122.820 -0.199 0.000 2.119 69 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 69 A C 1.825 179.355 177.584 -0.089 0.000 1.153 69 A CA 0.955 52.921 52.037 -0.119 0.000 0.692 69 A CB -0.214 18.739 19.000 -0.078 0.000 0.799 69 A HN 0.281 nan 8.150 nan 0.000 0.458 70 E N -0.438 119.707 120.200 -0.092 0.000 2.190 70 E HA -0.031 4.318 4.350 -0.001 0.000 0.191 70 E C 1.838 178.410 176.600 -0.048 0.000 0.978 70 E CA 0.655 57.015 56.400 -0.066 0.000 0.839 70 E CB -0.152 29.504 29.700 -0.074 0.000 0.787 70 E HN 0.344 nan 8.360 nan 0.000 0.473 71 V N 2.620 122.499 119.914 -0.058 0.000 2.236 71 V HA -0.294 3.825 4.120 -0.001 0.000 0.255 71 V C -0.598 175.487 176.094 -0.015 0.000 1.068 71 V CA 2.559 64.839 62.300 -0.032 0.000 1.044 71 V CB -1.692 30.104 31.823 -0.045 0.000 0.653 71 V HN 0.304 nan 8.190 nan 0.000 0.448 72 P HA -0.145 nan 4.420 nan 0.000 0.216 72 P C 1.428 178.730 177.300 0.002 0.000 1.153 72 P CA 1.507 64.600 63.100 -0.011 0.000 0.848 72 P CB -0.065 31.623 31.700 -0.019 0.000 0.787 73 K N -0.506 119.893 120.400 -0.001 0.000 2.280 73 K HA 0.007 4.326 4.320 -0.001 0.000 0.202 73 K C 2.127 178.749 176.600 0.035 0.000 1.047 73 K CA 0.865 57.158 56.287 0.011 0.000 0.942 73 K CB -0.765 31.736 32.500 0.002 0.000 0.739 73 K HN 0.161 nan 8.250 nan 0.000 0.457 74 L N -0.362 120.886 121.223 0.043 0.000 2.416 74 L HA -0.004 4.335 4.340 -0.001 0.000 0.216 74 L C 1.878 178.840 176.870 0.152 0.000 1.098 74 L CA 0.487 55.389 54.840 0.103 0.000 0.840 74 L CB 0.010 42.102 42.059 0.055 0.000 0.981 74 L HN 0.160 nan 8.230 nan 0.000 0.462 75 Q N -0.183 119.664 119.800 0.078 0.000 2.297 75 Q HA -0.056 4.283 4.340 -0.001 0.000 0.204 75 Q C 2.303 178.315 176.000 0.020 0.000 0.962 75 Q CA 1.061 56.896 55.803 0.054 0.000 0.879 75 Q CB 0.004 28.758 28.738 0.027 0.000 0.947 75 Q HN 0.506 nan 8.270 nan 0.000 0.462 76 A N 0.285 123.118 122.820 0.022 0.000 2.067 76 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 76 A C 1.604 179.177 177.584 -0.019 0.000 1.158 76 A CA 0.893 52.931 52.037 0.001 0.000 0.661 76 A CB -0.066 18.939 19.000 0.009 0.000 0.801 76 A HN 0.220 nan 8.150 nan 0.000 0.452 77 L N -1.556 119.662 121.223 -0.009 0.000 2.509 77 L HA 0.208 4.547 4.340 -0.001 0.000 0.222 77 L C 1.614 178.298 176.870 -0.309 0.000 1.123 77 L CA 1.339 56.122 54.840 -0.095 0.000 0.856 77 L CB -1.486 40.595 42.059 0.037 0.000 0.985 77 L HN 0.666 nan 8.230 nan 0.000 0.456 78 G N -1.235 107.422 108.800 -0.240 0.000 2.141 78 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.195 78 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.195 78 G C -0.200 174.506 174.900 -0.324 0.000 1.012 78 G CA -0.456 44.486 45.100 -0.264 0.000 0.696 78 G HN 0.294 nan 8.290 nan 0.000 0.508 79 Y N -0.489 119.802 120.300 -0.015 0.000 2.419 79 Y HA 0.625 5.174 4.550 -0.001 0.000 0.328 79 Y C 1.065 176.952 175.900 -0.022 0.000 1.162 79 Y CA -1.035 57.054 58.100 -0.019 0.000 1.174 79 Y CB 1.017 39.465 38.460 -0.021 0.000 1.228 79 Y HN 0.103 nan 8.280 nan 0.000 0.473 80 R N 2.297 122.885 120.500 0.147 0.000 2.242 80 R HA 0.418 4.757 4.340 -0.001 0.000 0.334 80 R C -1.672 174.656 176.300 0.046 0.000 1.071 80 R CA -0.136 56.003 56.100 0.065 0.000 0.922 80 R CB -0.010 30.311 30.300 0.035 0.000 1.023 80 R HN 0.533 nan 8.270 nan 0.000 0.458 81 V N 3.968 123.903 119.914 0.034 0.000 2.555 81 V HA 0.400 4.519 4.120 -0.001 0.000 0.302 81 V C -0.062 176.034 176.094 0.003 0.000 1.038 81 V CA -0.542 61.765 62.300 0.012 0.000 0.887 81 V CB 1.787 33.625 31.823 0.025 0.000 0.991 81 V HN 0.971 nan 8.190 nan 0.000 0.434 82 S N 3.453 119.146 115.700 -0.012 0.000 2.740 82 S HA 0.822 5.292 4.470 -0.001 0.000 0.300 82 S C -1.337 173.305 174.600 0.071 0.000 1.147 82 S CA -0.746 57.461 58.200 0.012 0.000 0.871 82 S CB 2.174 65.352 63.200 -0.037 0.000 1.173 82 S HN 0.867 nan 8.310 nan 0.000 0.510 83 Y N 0.261 120.521 120.300 -0.066 0.000 2.322 83 Y HA 0.563 5.112 4.550 -0.001 0.000 0.324 83 Y C -1.097 174.767 175.900 -0.061 0.000 1.027 83 Y CA -0.517 57.548 58.100 -0.059 0.000 1.179 83 Y CB 1.292 39.724 38.460 -0.047 0.000 1.136 83 Y HN 0.855 nan 8.280 nan 0.000 0.449 84 E N 8.002 127.916 120.200 -0.477 0.000 2.171 84 E HA 0.287 4.636 4.350 -0.001 0.000 0.271 84 E C -2.198 173.990 176.600 -0.688 0.000 0.916 84 E CA -2.140 53.915 56.400 -0.575 0.000 0.774 84 E CB 2.314 31.885 29.700 -0.215 0.000 1.128 84 E HN 0.485 nan 8.360 nan 0.000 0.403 85 P HA -0.076 nan 4.420 nan 0.000 0.207 85 P C -0.079 177.117 177.300 -0.172 0.000 1.212 85 P CA 0.964 63.795 63.100 -0.448 0.000 0.914 85 P CB -0.049 31.390 31.700 -0.434 0.000 0.750 86 Y N -0.288 119.966 120.300 -0.076 0.000 2.849 86 Y HA 0.567 5.116 4.550 -0.001 0.000 0.356 86 Y C 0.172 176.041 175.900 -0.052 0.000 1.236 86 Y CA -1.618 56.458 58.100 -0.039 0.000 1.508 86 Y CB -1.177 37.269 38.460 -0.023 0.000 1.619 86 Y HN -0.164 nan 8.280 nan 0.000 0.513 87 S N -0.166 115.513 115.700 -0.035 0.000 2.562 87 S HA 0.142 4.611 4.470 -0.001 0.000 0.281 87 S C 0.943 175.507 174.600 -0.059 0.000 1.333 87 S CA -0.872 57.294 58.200 -0.057 0.000 1.052 87 S CB 1.522 64.713 63.200 -0.014 0.000 0.884 87 S HN 0.731 nan 8.310 nan 0.000 0.506 88 K N 1.273 121.614 120.400 -0.099 0.000 2.281 88 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 88 K C 1.684 178.165 176.600 -0.199 0.000 1.046 88 K CA 1.150 57.366 56.287 -0.119 0.000 0.938 88 K CB -0.471 31.956 32.500 -0.121 0.000 0.737 88 K HN 0.521 nan 8.250 nan 0.000 0.458 89 V N 1.043 120.769 119.914 -0.313 0.000 2.283 89 V HA -0.244 3.875 4.120 -0.001 0.000 0.243 89 V C 2.369 178.281 176.094 -0.303 0.000 1.039 89 V CA 2.105 64.157 62.300 -0.413 0.000 1.016 89 V CB -0.498 30.958 31.823 -0.610 0.000 0.650 89 V HN 0.413 nan 8.190 nan 0.000 0.449 90 S N 0.565 116.172 115.700 -0.155 0.000 2.383 90 S HA -0.261 4.208 4.470 -0.001 0.000 0.229 90 S C 2.049 176.672 174.600 0.039 0.000 1.030 90 S CA 1.538 59.716 58.200 -0.036 0.000 1.002 90 S CB -0.503 62.708 63.200 0.018 0.000 0.829 90 S HN 0.546 nan 8.310 nan 0.000 0.467 91 R N 0.841 121.334 120.500 -0.011 0.000 2.070 91 R HA 0.140 4.480 4.340 -0.001 0.000 0.233 91 R C 2.416 178.683 176.300 -0.054 0.000 1.137 91 R CA 1.736 57.830 56.100 -0.011 0.000 0.945 91 R CB -0.675 29.615 30.300 -0.017 0.000 0.845 91 R HN 0.410 nan 8.270 nan 0.000 0.430 92 I N 0.454 120.958 120.570 -0.109 0.000 2.248 92 I HA -0.339 3.830 4.170 -0.001 0.000 0.248 92 I C 2.228 178.261 176.117 -0.140 0.000 1.107 92 I CA 1.332 62.548 61.300 -0.140 0.000 1.373 92 I CB -0.274 37.611 38.000 -0.192 0.000 1.055 92 I HN 0.153 nan 8.210 nan 0.000 0.418 93 F N 1.906 121.669 119.950 -0.312 0.000 2.069 93 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 93 F C 2.600 178.308 175.800 -0.152 0.000 1.113 93 F CA 1.707 59.566 58.000 -0.234 0.000 1.214 93 F CB -0.361 38.502 39.000 -0.228 0.000 0.978 93 F HN -0.155 nan 8.300 nan 0.000 0.474 94 R N 0.164 120.455 120.500 -0.348 0.000 2.189 94 R HA -0.071 4.269 4.340 -0.001 0.000 0.218 94 R C 2.026 178.165 176.300 -0.267 0.000 1.074 94 R CA 0.970 56.822 56.100 -0.414 0.000 0.991 94 R CB -0.340 29.893 30.300 -0.113 0.000 0.883 94 R HN 0.401 nan 8.270 nan 0.000 0.457 95 E N 0.458 120.547 120.200 -0.185 0.000 2.153 95 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 95 E C 1.189 177.705 176.600 -0.140 0.000 0.988 95 E CA 1.446 57.770 56.400 -0.126 0.000 0.811 95 E CB 0.100 29.744 29.700 -0.093 0.000 0.746 95 E HN 0.266 nan 8.360 nan 0.000 0.466 96 S N -0.194 115.385 115.700 -0.202 0.000 2.651 96 S HA 0.235 4.704 4.470 -0.001 0.000 0.246 96 S C 1.420 175.850 174.600 -0.283 0.000 1.039 96 S CA -0.378 57.712 58.200 -0.182 0.000 1.013 96 S CB 0.029 63.155 63.200 -0.124 0.000 0.861 96 S HN 0.078 nan 8.310 nan 0.000 0.485 97 L N 1.308 122.305 121.223 -0.377 0.000 2.093 97 L HA 0.064 4.403 4.340 -0.001 0.000 0.208 97 L C -0.929 175.718 176.870 -0.372 0.000 1.085 97 L CA 1.204 55.739 54.840 -0.509 0.000 0.755 97 L CB -1.024 40.721 42.059 -0.524 0.000 0.904 97 L HN 0.294 nan 8.230 nan 0.000 0.435 98 P HA -0.177 nan 4.420 nan 0.000 0.218 98 P C 1.282 178.461 177.300 -0.202 0.000 1.149 98 P CA 1.354 64.382 63.100 -0.119 0.000 0.817 98 P CB 0.098 31.858 31.700 0.101 0.000 0.785 99 K N 0.046 120.344 120.400 -0.171 0.000 2.044 99 K HA -0.058 4.261 4.320 -0.001 0.000 0.204 99 K C 1.861 178.353 176.600 -0.181 0.000 1.045 99 K CA 1.095 57.298 56.287 -0.140 0.000 0.951 99 K CB -0.566 31.879 32.500 -0.092 0.000 0.738 99 K HN -0.057 nan 8.250 nan 0.000 0.443 100 V N -0.725 119.065 119.914 -0.207 0.000 2.688 100 V HA -0.147 3.972 4.120 -0.001 0.000 0.256 100 V C 2.093 178.053 176.094 -0.222 0.000 1.084 100 V CA 1.716 63.905 62.300 -0.185 0.000 1.103 100 V CB -1.164 30.588 31.823 -0.119 0.000 0.688 100 V HN 0.314 nan 8.190 nan 0.000 0.480 101 A N 1.159 123.782 122.820 -0.328 0.000 1.933 101 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 101 A C 2.165 179.657 177.584 -0.154 0.000 1.175 101 A CA 2.234 54.069 52.037 -0.336 0.000 0.628 101 A CB -0.600 17.895 19.000 -0.842 0.000 0.814 101 A HN 0.623 nan 8.150 nan 0.000 0.444 102 I N -0.605 119.868 120.570 -0.163 0.000 2.406 102 I HA -0.130 4.039 4.170 -0.001 0.000 0.249 102 I C 1.630 177.691 176.117 -0.093 0.000 1.122 102 I CA 1.008 62.255 61.300 -0.089 0.000 1.431 102 I CB -0.400 37.558 38.000 -0.069 0.000 1.087 102 I HN 0.134 nan 8.210 nan 0.000 0.424 103 D N 1.409 121.731 120.400 -0.129 0.000 2.144 103 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 103 D C 2.006 178.161 176.300 -0.242 0.000 0.978 103 D CA 1.368 55.282 54.000 -0.143 0.000 0.833 103 D CB -0.152 40.566 40.800 -0.137 0.000 0.961 103 D HN 0.533 nan 8.370 nan 0.000 0.470 104 I N -2.233 118.128 120.570 -0.349 0.000 3.684 104 I HA 0.159 4.328 4.170 -0.001 0.000 0.304 104 I C -0.200 175.814 176.117 -0.170 0.000 1.278 104 I CA -0.035 60.888 61.300 -0.629 0.000 1.272 104 I CB -0.178 37.364 38.000 -0.762 0.000 1.029 104 I HN -0.220 nan 8.210 nan 0.000 0.458 105 K N -0.003 120.357 120.400 -0.066 0.000 3.161 105 K HA -0.264 4.055 4.320 -0.001 0.000 0.270 105 K C 0.480 177.106 176.600 0.043 0.000 1.115 105 K CA 0.783 57.074 56.287 0.007 0.000 0.789 105 K CB -2.227 30.298 32.500 0.041 0.000 1.256 105 K HN 0.608 nan 8.250 nan 0.000 0.492 106 F N -0.026 119.865 119.950 -0.099 0.000 2.335 106 F HA 0.156 4.682 4.527 -0.001 0.000 0.296 106 F C 0.819 176.553 175.800 -0.110 0.000 1.091 106 F CA 0.840 58.778 58.000 -0.104 0.000 1.399 106 F CB 0.454 39.392 39.000 -0.103 0.000 1.067 106 F HN 0.184 nan 8.300 nan 0.000 0.520 107 A N -0.790 121.997 122.820 -0.056 0.000 2.556 107 A HA 0.466 4.786 4.320 -0.001 0.000 0.294 107 A C 0.709 178.269 177.584 -0.040 0.000 1.091 107 A CA 0.065 52.046 52.037 -0.094 0.000 0.704 107 A CB 0.612 19.647 19.000 0.059 0.000 1.300 107 A HN 0.203 nan 8.150 nan 0.000 0.406 108 S N 0.441 116.122 115.700 -0.032 0.000 2.395 108 S HA 0.035 4.504 4.470 -0.001 0.000 0.225 108 S C 0.608 175.214 174.600 0.009 0.000 1.027 108 S CA 1.194 59.386 58.200 -0.013 0.000 0.965 108 S CB -0.604 62.589 63.200 -0.012 0.000 0.812 108 S HN 1.158 nan 8.310 nan 0.000 0.482 109 N N -0.397 118.325 118.700 0.036 0.000 3.157 109 N HA 0.367 5.107 4.740 -0.001 0.000 0.291 109 N C 0.080 175.659 175.510 0.115 0.000 1.515 109 N CA -0.853 52.232 53.050 0.058 0.000 0.807 109 N CB 0.410 38.930 38.487 0.056 0.000 1.672 109 N HN -0.085 nan 8.380 nan 0.000 0.592 110 E N -0.201 120.085 120.200 0.143 0.000 2.047 110 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 110 E C 0.995 177.813 176.600 0.362 0.000 0.987 110 E CA 1.088 57.648 56.400 0.266 0.000 0.799 110 E CB -0.051 29.804 29.700 0.257 0.000 0.752 110 E HN 0.754 nan 8.360 nan 0.000 0.449 111 E N 1.286 121.625 120.200 0.233 0.000 2.033 111 E HA -0.243 4.106 4.350 -0.001 0.000 0.199 111 E C 1.820 178.546 176.600 0.211 0.000 1.011 111 E CA 1.871 58.390 56.400 0.199 0.000 0.815 111 E CB -0.014 29.751 29.700 0.108 0.000 0.755 111 E HN 0.232 nan 8.360 nan 0.000 0.451 112 D N -0.456 120.049 120.400 0.174 0.000 2.312 112 D HA -0.203 4.436 4.640 -0.001 0.000 0.211 112 D C 1.916 178.350 176.300 0.223 0.000 0.964 112 D CA 0.668 54.764 54.000 0.159 0.000 0.877 112 D CB -0.644 40.215 40.800 0.098 0.000 0.924 112 D HN 0.390 nan 8.370 nan 0.000 0.515 113 Y N 0.788 121.165 120.300 0.129 0.000 2.133 113 Y HA -0.173 4.377 4.550 -0.001 0.000 0.287 113 Y C 1.788 177.769 175.900 0.136 0.000 1.134 113 Y CA 1.453 59.629 58.100 0.127 0.000 1.133 113 Y CB -0.778 37.686 38.460 0.006 0.000 0.987 113 Y HN -0.133 nan 8.280 nan 0.000 0.502 114 Y N 0.405 120.681 120.300 -0.040 0.000 2.352 114 Y HA -0.175 4.374 4.550 -0.001 0.000 0.292 114 Y C 2.372 178.256 175.900 -0.026 0.000 1.136 114 Y CA 1.275 59.295 58.100 -0.133 0.000 1.227 114 Y CB -0.362 38.094 38.460 -0.008 0.000 0.991 114 Y HN 0.223 nan 8.280 nan 0.000 0.545 115 N N -0.499 118.307 118.700 0.176 0.000 2.331 115 N HA -0.163 4.576 4.740 -0.001 0.000 0.180 115 N C 1.593 177.193 175.510 0.151 0.000 1.019 115 N CA 0.932 54.063 53.050 0.134 0.000 0.881 115 N CB -0.348 38.206 38.487 0.112 0.000 0.972 115 N HN 0.337 nan 8.380 nan 0.000 0.435 116 F N 1.240 121.198 119.950 0.014 0.000 2.149 116 F HA 0.104 4.630 4.527 -0.001 0.000 0.294 116 F C 2.195 177.977 175.800 -0.030 0.000 1.095 116 F CA 0.514 58.521 58.000 0.011 0.000 1.276 116 F CB -0.328 38.712 39.000 0.066 0.000 1.023 116 F HN -0.104 nan 8.300 nan 0.000 0.480 117 L N -0.216 121.008 121.223 0.002 0.000 2.187 117 L HA -0.276 4.064 4.340 -0.001 0.000 0.213 117 L C 2.655 179.470 176.870 -0.092 0.000 1.100 117 L CA 1.486 56.246 54.840 -0.133 0.000 0.765 117 L CB -0.705 41.149 42.059 -0.341 0.000 0.904 117 L HN 0.345 nan 8.230 nan 0.000 0.437 118 H N 0.071 119.073 119.070 -0.112 0.000 2.307 118 H HA -0.170 4.385 4.556 -0.001 0.000 0.303 118 H C 1.934 177.175 175.328 -0.145 0.000 1.073 118 H CA 1.849 57.845 56.048 -0.085 0.000 1.338 118 H CB 0.290 30.031 29.762 -0.035 0.000 1.389 118 H HN 0.419 nan 8.280 nan 0.000 0.503 119 E N 0.522 120.630 120.200 -0.154 0.000 2.160 119 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 119 E C 2.445 178.814 176.600 -0.385 0.000 0.991 119 E CA 0.812 57.045 56.400 -0.278 0.000 0.810 119 E CB 0.065 29.589 29.700 -0.293 0.000 0.742 119 E HN 0.399 nan 8.360 nan 0.000 0.466 120 L N 0.773 121.731 121.223 -0.442 0.000 2.007 120 L HA -0.184 4.156 4.340 -0.001 0.000 0.205 120 L C 2.601 179.350 176.870 -0.202 0.000 1.073 120 L CA 1.610 56.228 54.840 -0.371 0.000 0.744 120 L CB -0.364 41.466 42.059 -0.382 0.000 0.898 120 L HN 0.157 nan 8.230 nan 0.000 0.435 121 S N -0.096 115.496 115.700 -0.180 0.000 2.392 121 S HA -0.266 4.203 4.470 -0.001 0.000 0.232 121 S C 1.915 176.457 174.600 -0.097 0.000 1.041 121 S CA 1.729 59.869 58.200 -0.100 0.000 1.026 121 S CB -1.023 62.114 63.200 -0.104 0.000 0.845 121 S HN 0.467 nan 8.310 nan 0.000 0.465 122 L N 0.804 121.901 121.223 -0.210 0.000 2.027 122 L HA -0.021 4.319 4.340 -0.001 0.000 0.206 122 L C 3.258 180.037 176.870 -0.153 0.000 1.074 122 L CA 1.486 56.206 54.840 -0.201 0.000 0.745 122 L CB -0.544 41.350 42.059 -0.276 0.000 0.898 122 L HN 0.251 nan 8.230 nan 0.000 0.433 123 E N -0.367 119.722 120.200 -0.185 0.000 2.031 123 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 123 E C 2.021 178.573 176.600 -0.081 0.000 0.994 123 E CA 1.406 57.697 56.400 -0.181 0.000 0.800 123 E CB -0.418 29.104 29.700 -0.297 0.000 0.752 123 E HN 0.428 nan 8.360 nan 0.000 0.447 124 Y N 1.862 122.075 120.300 -0.146 0.000 2.114 124 Y HA -0.255 4.294 4.550 -0.001 0.000 0.282 124 Y C 2.339 178.198 175.900 -0.068 0.000 1.165 124 Y CA 2.589 60.636 58.100 -0.088 0.000 1.148 124 Y CB -0.512 37.902 38.460 -0.076 0.000 0.972 124 Y HN 0.094 nan 8.280 nan 0.000 0.504 125 T N -2.220 112.291 114.554 -0.072 0.000 3.148 125 T HA 0.112 4.461 4.350 -0.001 0.000 0.253 125 T C 1.593 176.207 174.700 -0.143 0.000 1.134 125 T CA 0.372 62.388 62.100 -0.140 0.000 1.051 125 T CB -0.184 68.677 68.868 -0.013 0.000 0.959 125 T HN 0.378 nan 8.240 nan 0.000 0.525 126 R N -0.159 120.258 120.500 -0.137 0.000 2.237 126 R HA 0.335 4.675 4.340 -0.001 0.000 0.195 126 R C 2.480 178.708 176.300 -0.120 0.000 0.956 126 R CA 0.007 56.038 56.100 -0.115 0.000 1.029 126 R CB -0.010 30.231 30.300 -0.098 0.000 0.972 126 R HN 0.210 nan 8.270 nan 0.000 0.493 127 R N 1.623 122.031 120.500 -0.153 0.000 2.090 127 R HA -0.023 4.316 4.340 -0.001 0.000 0.228 127 R C 1.594 177.795 176.300 -0.164 0.000 1.110 127 R CA 1.463 57.480 56.100 -0.137 0.000 0.973 127 R CB 0.126 30.346 30.300 -0.132 0.000 0.869 127 R HN -0.027 nan 8.270 nan 0.000 0.440 128 K N -0.285 119.970 120.400 -0.242 0.000 2.365 128 K HA -0.026 4.294 4.320 -0.001 0.000 0.199 128 K C 1.147 177.668 176.600 -0.132 0.000 1.045 128 K CA 0.431 56.595 56.287 -0.204 0.000 0.962 128 K CB 0.136 32.477 32.500 -0.265 0.000 0.759 128 K HN 0.168 nan 8.250 nan 0.000 0.469 129 L N 0.219 121.370 121.223 -0.120 0.000 2.477 129 L HA 0.072 4.411 4.340 -0.001 0.000 0.220 129 L C 2.060 178.883 176.870 -0.078 0.000 1.106 129 L CA 0.879 55.667 54.840 -0.086 0.000 0.851 129 L CB -0.381 41.631 42.059 -0.077 0.000 0.994 129 L HN 0.081 nan 8.230 nan 0.000 0.462 130 R N 0.408 120.858 120.500 -0.083 0.000 2.115 130 R HA -0.072 4.267 4.340 -0.001 0.000 0.230 130 R C 1.276 177.526 176.300 -0.083 0.000 1.111 130 R CA 0.999 57.055 56.100 -0.073 0.000 0.976 130 R CB 0.116 30.378 30.300 -0.063 0.000 0.870 130 R HN 0.349 nan 8.270 nan 0.000 0.445 131 S N 0.160 115.807 115.700 -0.089 0.000 4.175 131 S HA 0.381 4.850 4.470 -0.001 0.000 0.193 131 S C 0.179 174.736 174.600 -0.072 0.000 1.373 131 S CA -0.405 57.740 58.200 -0.092 0.000 0.908 131 S CB 0.579 63.725 63.200 -0.090 0.000 1.547 131 S HN 0.326 nan 8.310 nan 0.000 0.440 132 A N 2.210 124.990 122.820 -0.066 0.000 2.250 132 A HA 0.780 5.099 4.320 -0.001 0.000 0.283 132 A C 1.144 178.703 177.584 -0.042 0.000 1.206 132 A CA -0.338 51.668 52.037 -0.052 0.000 0.840 132 A CB -0.281 18.691 19.000 -0.048 0.000 1.220 132 A HN 1.285 nan 8.150 nan 0.000 0.505 133 A N -0.721 122.080 122.820 -0.032 0.000 2.604 133 A HA 0.357 4.676 4.320 -0.001 0.000 0.248 133 A C 0.988 178.559 177.584 -0.021 0.000 1.466 133 A CA 0.779 52.801 52.037 -0.024 0.000 1.222 133 A CB -1.465 17.526 19.000 -0.016 0.000 0.945 133 A HN 0.885 nan 8.150 nan 0.000 0.600 134 Q N -0.127 119.657 119.800 -0.028 0.000 2.286 134 Q HA -0.280 4.059 4.340 -0.001 0.000 0.417 134 Q C -0.186 175.803 176.000 -0.019 0.000 0.587 134 Q CA 2.037 57.824 55.803 -0.025 0.000 0.976 134 Q CB -0.944 27.782 28.738 -0.021 0.000 2.322 134 Q HN 0.725 nan 8.270 nan 0.000 0.927 135 K N 2.250 122.643 120.400 -0.011 0.000 2.320 135 K HA -0.010 4.309 4.320 -0.001 0.000 0.273 135 K C 0.862 177.461 176.600 -0.002 0.000 1.146 135 K CA 0.738 57.022 56.287 -0.005 0.000 1.144 135 K CB 0.353 32.853 32.500 -0.000 0.000 0.878 135 K HN 0.274 nan 8.250 nan 0.000 0.458 136 R N 1.947 122.443 120.500 -0.006 0.000 2.650 136 R HA -0.049 4.290 4.340 -0.001 0.000 0.212 136 R C 1.042 177.336 176.300 -0.009 0.000 0.904 136 R CA 0.748 56.843 56.100 -0.008 0.000 1.021 136 R CB 0.242 30.528 30.300 -0.023 0.000 1.519 136 R HN 0.644 nan 8.270 nan 0.000 0.639 137 D N 0.811 121.205 120.400 -0.010 0.000 2.117 137 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 137 D C 1.685 177.987 176.300 0.003 0.000 0.987 137 D CA 1.212 55.207 54.000 -0.008 0.000 0.829 137 D CB -0.457 40.339 40.800 -0.007 0.000 0.961 137 D HN 0.321 nan 8.370 nan 0.000 0.460 138 L N -0.431 120.797 121.223 0.008 0.000 2.131 138 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 138 L C 2.610 179.498 176.870 0.028 0.000 1.092 138 L CA 0.641 55.490 54.840 0.015 0.000 0.759 138 L CB -0.265 41.801 42.059 0.012 0.000 0.903 138 L HN 0.040 nan 8.230 nan 0.000 0.435 139 L N -0.927 120.319 121.223 0.039 0.000 2.056 139 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 139 L C 2.829 179.758 176.870 0.098 0.000 1.078 139 L CA 1.152 56.038 54.840 0.077 0.000 0.749 139 L CB -0.740 41.379 42.059 0.100 0.000 0.901 139 L HN 0.221 nan 8.230 nan 0.000 0.433 140 A N 0.292 123.140 122.820 0.046 0.000 1.933 140 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 140 A C 2.230 179.838 177.584 0.040 0.000 1.175 140 A CA 1.552 53.604 52.037 0.025 0.000 0.628 140 A CB -0.703 18.281 19.000 -0.027 0.000 0.814 140 A HN 0.358 nan 8.150 nan 0.000 0.444 141 I N -0.538 120.050 120.570 0.030 0.000 2.163 141 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 141 I C 2.610 178.747 176.117 0.033 0.000 1.085 141 I CA 1.292 62.607 61.300 0.025 0.000 1.347 141 I CB -0.345 37.665 38.000 0.017 0.000 1.044 141 I HN 0.307 nan 8.210 nan 0.000 0.408 142 Q N 0.486 120.312 119.800 0.043 0.000 2.226 142 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 142 Q C 2.378 178.410 176.000 0.054 0.000 0.975 142 Q CA 1.655 57.483 55.803 0.040 0.000 0.866 142 Q CB -0.411 28.350 28.738 0.038 0.000 0.915 142 Q HN 0.595 nan 8.270 nan 0.000 0.440 143 A N 0.119 122.998 122.820 0.099 0.000 1.897 143 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 143 A C 2.254 179.887 177.584 0.082 0.000 1.181 143 A CA 1.334 53.454 52.037 0.137 0.000 0.620 143 A CB -0.666 18.517 19.000 0.305 0.000 0.821 143 A HN 0.228 nan 8.150 nan 0.000 0.443 144 V N -0.120 119.829 119.914 0.058 0.000 2.719 144 V HA -0.125 3.994 4.120 -0.001 0.000 0.252 144 V C 2.429 178.533 176.094 0.016 0.000 1.065 144 V CA 1.790 64.109 62.300 0.031 0.000 1.086 144 V CB -0.663 31.172 31.823 0.021 0.000 0.700 144 V HN 0.567 nan 8.190 nan 0.000 0.467 145 R N -0.095 120.415 120.500 0.016 0.000 2.115 145 R HA -0.002 4.337 4.340 -0.001 0.000 0.226 145 R C 2.363 178.662 176.300 -0.002 0.000 1.100 145 R CA 1.280 57.384 56.100 0.005 0.000 0.980 145 R CB -0.470 29.833 30.300 0.006 0.000 0.875 145 R HN 0.581 nan 8.270 nan 0.000 0.445 146 A N 0.973 123.795 122.820 0.004 0.000 1.930 146 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 146 A C 2.129 179.704 177.584 -0.015 0.000 1.175 146 A CA 1.184 53.218 52.037 -0.006 0.000 0.627 146 A CB -0.341 18.656 19.000 -0.005 0.000 0.815 146 A HN 0.175 nan 8.150 nan 0.000 0.443 147 M N -0.623 118.972 119.600 -0.008 0.000 2.159 147 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 147 M C 1.383 177.661 176.300 -0.037 0.000 1.063 147 M CA 1.595 56.882 55.300 -0.021 0.000 1.110 147 M CB -0.489 32.106 32.600 -0.008 0.000 1.374 147 M HN 0.270 nan 8.290 nan 0.000 0.411 148 D N 0.421 120.805 120.400 -0.027 0.000 2.178 148 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 148 D C 1.523 177.798 176.300 -0.042 0.000 0.974 148 D CA 1.074 55.055 54.000 -0.033 0.000 0.841 148 D CB -0.289 40.498 40.800 -0.020 0.000 0.953 148 D HN 0.270 nan 8.370 nan 0.000 0.478 149 D N -0.262 120.116 120.400 -0.038 0.000 2.224 149 D HA 0.004 4.644 4.640 -0.001 0.000 0.205 149 D C 2.169 178.435 176.300 -0.057 0.000 0.965 149 D CA 0.226 54.199 54.000 -0.044 0.000 0.852 149 D CB 0.184 40.965 40.800 -0.032 0.000 0.947 149 D HN 0.279 nan 8.370 nan 0.000 0.494 150 I N 0.799 121.336 120.570 -0.055 0.000 2.277 150 I HA -0.167 4.002 4.170 -0.001 0.000 0.243 150 I C 1.911 177.969 176.117 -0.097 0.000 1.094 150 I CA 0.742 62.003 61.300 -0.064 0.000 1.393 150 I CB 0.071 38.036 38.000 -0.058 0.000 1.078 150 I HN -0.176 nan 8.210 nan 0.000 0.417 151 D N 1.042 121.378 120.400 -0.108 0.000 2.149 151 D HA -0.206 4.433 4.640 -0.001 0.000 0.198 151 D C 2.086 178.316 176.300 -0.117 0.000 0.990 151 D CA 1.151 55.074 54.000 -0.127 0.000 0.839 151 D CB -0.126 40.613 40.800 -0.102 0.000 0.948 151 D HN 0.176 nan 8.370 nan 0.000 0.460 152 K N 0.315 120.655 120.400 -0.099 0.000 2.217 152 K HA -0.044 4.275 4.320 -0.001 0.000 0.202 152 K C 1.883 178.398 176.600 -0.142 0.000 1.051 152 K CA 0.712 56.937 56.287 -0.103 0.000 0.952 152 K CB 0.036 32.487 32.500 -0.082 0.000 0.736 152 K HN 0.087 nan 8.250 nan 0.000 0.453 153 T N 1.514 115.977 114.554 -0.152 0.000 2.809 153 T HA -0.000 4.349 4.350 -0.001 0.000 0.260 153 T C 1.977 176.554 174.700 -0.205 0.000 1.039 153 T CA 0.753 62.712 62.100 -0.234 0.000 1.141 153 T CB -0.052 68.712 68.868 -0.174 0.000 0.869 153 T HN 0.120 nan 8.240 nan 0.000 0.437 154 I N 1.827 122.342 120.570 -0.091 0.000 2.151 154 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 154 I C 2.244 178.314 176.117 -0.079 0.000 1.080 154 I CA 1.520 62.813 61.300 -0.010 0.000 1.339 154 I CB -0.517 37.444 38.000 -0.065 0.000 1.039 154 I HN 0.297 nan 8.210 nan 0.000 0.409 155 N N 0.353 118.942 118.700 -0.186 0.000 2.205 155 N HA -0.216 4.523 4.740 -0.001 0.000 0.186 155 N C 1.742 177.174 175.510 -0.131 0.000 1.015 155 N CA 0.919 53.826 53.050 -0.239 0.000 0.862 155 N CB -0.101 38.269 38.487 -0.194 0.000 0.986 155 N HN 0.193 nan 8.380 nan 0.000 0.429 156 L N -0.366 120.768 121.223 -0.149 0.000 2.072 156 L HA 0.026 4.365 4.340 -0.001 0.000 0.205 156 L C 1.497 178.347 176.870 -0.034 0.000 1.079 156 L CA 1.469 56.218 54.840 -0.152 0.000 0.752 156 L CB -0.280 41.597 42.059 -0.303 0.000 0.906 156 L HN 0.174 nan 8.230 nan 0.000 0.436 157 F N -1.570 118.394 119.950 0.023 0.000 2.163 157 F HA -0.159 4.368 4.527 -0.001 0.000 0.297 157 F C 2.502 178.351 175.800 0.081 0.000 1.094 157 F CA 0.788 58.826 58.000 0.063 0.000 1.290 157 F CB -0.197 38.842 39.000 0.064 0.000 1.017 157 F HN -0.015 nan 8.300 nan 0.000 0.483 158 S N -0.177 115.671 115.700 0.246 0.000 2.368 158 S HA -0.217 4.252 4.470 -0.001 0.000 0.225 158 S C 1.723 176.408 174.600 0.142 0.000 1.030 158 S CA 1.293 59.607 58.200 0.191 0.000 0.999 158 S CB -0.279 63.030 63.200 0.181 0.000 0.844 158 S HN 0.278 nan 8.310 nan 0.000 0.459 159 E N 1.139 121.406 120.200 0.112 0.000 2.077 159 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 159 E C 2.150 178.826 176.600 0.126 0.000 0.989 159 E CA 0.990 57.444 56.400 0.090 0.000 0.800 159 E CB -0.072 29.663 29.700 0.059 0.000 0.746 159 E HN 0.217 nan 8.360 nan 0.000 0.452 160 R N 0.191 120.800 120.500 0.182 0.000 2.092 160 R HA -0.023 4.316 4.340 -0.001 0.000 0.231 160 R C 2.134 178.637 176.300 0.337 0.000 1.119 160 R CA 0.970 57.217 56.100 0.245 0.000 0.970 160 R CB -0.687 29.790 30.300 0.296 0.000 0.864 160 R HN 0.266 nan 8.270 nan 0.000 0.440 161 L N 0.435 121.843 121.223 0.309 0.000 2.093 161 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 161 L C 1.926 179.016 176.870 0.367 0.000 1.085 161 L CA 1.758 56.793 54.840 0.324 0.000 0.755 161 L CB -0.482 41.720 42.059 0.237 0.000 0.904 161 L HN 0.262 nan 8.230 nan 0.000 0.435 162 R N -0.229 120.377 120.500 0.177 0.000 2.066 162 R HA -0.198 4.141 4.340 -0.001 0.000 0.232 162 R C 2.127 178.568 176.300 0.235 0.000 1.131 162 R CA 1.602 57.733 56.100 0.052 0.000 0.955 162 R CB -0.192 29.956 30.300 -0.255 0.000 0.851 162 R HN 0.411 nan 8.270 nan 0.000 0.432 163 E N -0.371 119.955 120.200 0.209 0.000 2.150 163 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 163 E C 1.514 178.289 176.600 0.292 0.000 0.985 163 E CA 0.758 57.276 56.400 0.197 0.000 0.814 163 E CB 0.005 29.784 29.700 0.132 0.000 0.752 163 E HN 0.352 nan 8.360 nan 0.000 0.466 164 W N 0.139 121.540 121.300 0.168 0.000 2.408 164 W HA -0.191 4.468 4.660 -0.001 0.000 0.311 164 W C 1.777 178.436 176.519 0.233 0.000 1.190 164 W CA 1.087 58.537 57.345 0.175 0.000 1.321 164 W CB -1.008 28.557 29.460 0.174 0.000 1.143 164 W HN 0.147 nan 8.180 nan 0.000 0.501 165 Y N 1.335 121.897 120.300 0.437 0.000 2.439 165 Y HA -0.129 4.420 4.550 -0.001 0.000 0.292 165 Y C 2.638 178.745 175.900 0.346 0.000 1.130 165 Y CA 1.992 60.292 58.100 0.333 0.000 1.254 165 Y CB -0.483 38.168 38.460 0.318 0.000 1.000 165 Y HN -0.229 nan 8.280 nan 0.000 0.554 166 S N 0.177 116.094 115.700 0.361 0.000 2.442 166 S HA -0.172 4.297 4.470 -0.001 0.000 0.236 166 S C 1.965 176.651 174.600 0.144 0.000 1.007 166 S CA 1.389 59.720 58.200 0.219 0.000 0.965 166 S CB -0.424 62.884 63.200 0.181 0.000 0.773 166 S HN 0.489 nan 8.310 nan 0.000 0.504 167 I N 0.343 121.016 120.570 0.172 0.000 2.286 167 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 167 I C 2.378 178.564 176.117 0.116 0.000 1.115 167 I CA 1.449 62.834 61.300 0.142 0.000 1.392 167 I CB -0.256 37.856 38.000 0.187 0.000 1.065 167 I HN 0.319 nan 8.210 nan 0.000 0.418 168 H N -0.570 118.459 119.070 -0.068 0.000 2.520 168 H HA 0.176 4.731 4.556 -0.001 0.000 0.279 168 H C -0.057 175.227 175.328 -0.074 0.000 0.990 168 H CA 0.548 56.501 56.048 -0.158 0.000 1.288 168 H CB 0.586 30.127 29.762 -0.369 0.000 1.446 168 H HN 0.171 nan 8.280 nan 0.000 0.538 169 F N 0.617 120.383 119.950 -0.306 0.000 3.228 169 F HA 0.246 4.772 4.527 -0.001 0.000 0.390 169 F C -2.407 173.382 175.800 -0.019 0.000 1.235 169 F CA -2.242 55.626 58.000 -0.219 0.000 1.236 169 F CB 1.624 40.486 39.000 -0.229 0.000 1.855 169 F HN 0.005 nan 8.300 nan 0.000 0.647 170 P HA -0.061 nan 4.420 nan 0.000 0.222 170 P C 0.922 178.141 177.300 -0.135 0.000 1.153 170 P CA 1.069 64.167 63.100 -0.004 0.000 0.798 170 P CB 0.358 32.072 31.700 0.025 0.000 0.796 171 E N -0.659 119.350 120.200 -0.317 0.000 2.204 171 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 171 E C 1.726 178.035 176.600 -0.485 0.000 0.989 171 E CA 0.550 56.720 56.400 -0.383 0.000 0.824 171 E CB -0.965 28.528 29.700 -0.344 0.000 0.756 171 E HN 0.107 nan 8.360 nan 0.000 0.477 172 L N 0.635 121.414 121.223 -0.741 0.000 2.217 172 L HA -0.108 4.231 4.340 -0.001 0.000 0.211 172 L C 1.636 178.551 176.870 0.075 0.000 1.107 172 L CA 1.480 56.082 54.840 -0.397 0.000 0.783 172 L CB -0.225 41.609 42.059 -0.374 0.000 0.919 172 L HN 0.039 nan 8.230 nan 0.000 0.442 173 D N -0.313 120.154 120.400 0.112 0.000 2.149 173 D HA -0.219 4.420 4.640 -0.001 0.000 0.198 173 D C 1.913 178.217 176.300 0.007 0.000 0.990 173 D CA 1.499 55.557 54.000 0.095 0.000 0.839 173 D CB 0.159 40.984 40.800 0.042 0.000 0.948 173 D HN 0.295 nan 8.370 nan 0.000 0.460 174 K N -0.943 119.448 120.400 -0.015 0.000 2.361 174 K HA 0.083 4.402 4.320 -0.001 0.000 0.194 174 K C 1.523 178.113 176.600 -0.017 0.000 1.032 174 K CA -0.236 56.038 56.287 -0.022 0.000 1.048 174 K CB 0.520 33.005 32.500 -0.025 0.000 0.842 174 K HN 0.087 nan 8.250 nan 0.000 0.526 175 L N 0.653 121.863 121.223 -0.022 0.000 2.131 175 L HA 0.018 4.358 4.340 -0.001 0.000 0.206 175 L C 0.338 177.223 176.870 0.025 0.000 1.087 175 L CA 1.441 56.270 54.840 -0.018 0.000 0.767 175 L CB 0.145 42.164 42.059 -0.066 0.000 0.917 175 L HN 0.011 nan 8.230 nan 0.000 0.441 176 I N -0.358 120.248 120.570 0.060 0.000 2.439 176 I HA 0.136 4.305 4.170 -0.001 0.000 0.283 176 I C 0.966 177.100 176.117 0.029 0.000 1.023 176 I CA -0.171 61.183 61.300 0.089 0.000 1.100 176 I CB 1.483 39.580 38.000 0.161 0.000 1.238 176 I HN 0.079 nan 8.210 nan 0.000 0.445 177 E N 2.694 122.879 120.200 -0.024 0.000 2.481 177 E HA -0.052 4.297 4.350 -0.001 0.000 0.195 177 E C -0.071 176.390 176.600 -0.232 0.000 1.047 177 E CA 0.193 56.519 56.400 -0.123 0.000 0.867 177 E CB 0.102 29.755 29.700 -0.078 0.000 0.858 177 E HN 0.526 nan 8.360 nan 0.000 0.513 178 D N 0.698 121.034 120.400 -0.107 0.000 2.317 178 D HA 0.050 4.690 4.640 -0.001 0.000 0.252 178 D C 0.414 176.669 176.300 -0.076 0.000 1.174 178 D CA -0.213 53.739 54.000 -0.080 0.000 0.866 178 D CB 0.703 41.510 40.800 0.012 0.000 1.127 178 D HN 0.025 nan 8.370 nan 0.000 0.467 179 H N 1.844 120.965 119.070 0.086 0.000 2.423 179 H HA -0.043 4.512 4.556 -0.001 0.000 0.297 179 H C 1.592 176.939 175.328 0.032 0.000 1.075 179 H CA 1.281 57.384 56.048 0.091 0.000 1.342 179 H CB 0.375 30.239 29.762 0.170 0.000 1.395 179 H HN 0.564 nan 8.280 nan 0.000 0.530 180 E N 1.129 121.286 120.200 -0.071 0.000 2.015 180 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 180 E C 1.797 178.322 176.600 -0.126 0.000 0.991 180 E CA 0.954 57.100 56.400 -0.423 0.000 0.802 180 E CB 0.125 29.280 29.700 -0.908 0.000 0.759 180 E HN 0.547 nan 8.360 nan 0.000 0.447 181 E N -0.422 119.763 120.200 -0.025 0.000 2.130 181 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 181 E C 1.904 178.571 176.600 0.113 0.000 0.998 181 E CA 1.279 57.733 56.400 0.091 0.000 0.806 181 E CB -0.253 29.567 29.700 0.200 0.000 0.738 181 E HN 0.371 nan 8.360 nan 0.000 0.459 182 Y N 0.886 121.186 120.300 0.000 0.000 2.128 182 Y HA -0.276 4.273 4.550 -0.001 0.000 0.284 182 Y C 2.296 178.156 175.900 -0.068 0.000 1.154 182 Y CA 1.735 59.821 58.100 -0.023 0.000 1.149 182 Y CB -0.220 38.236 38.460 -0.007 0.000 0.976 182 Y HN 0.014 nan 8.280 nan 0.000 0.505 183 A N -1.212 121.690 122.820 0.138 0.000 2.015 183 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 183 A C 2.121 179.675 177.584 -0.050 0.000 1.163 183 A CA 1.899 53.955 52.037 0.031 0.000 0.646 183 A CB -1.084 17.953 19.000 0.062 0.000 0.806 183 A HN 0.516 nan 8.150 nan 0.000 0.448 184 T N 0.401 114.939 114.554 -0.025 0.000 2.821 184 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 184 T C 1.749 176.470 174.700 0.035 0.000 1.046 184 T CA 1.473 63.571 62.100 -0.003 0.000 1.139 184 T CB -0.390 68.499 68.868 0.035 0.000 0.871 184 T HN 0.457 nan 8.240 nan 0.000 0.454 185 I N 1.077 121.659 120.570 0.020 0.000 2.252 185 I HA -0.114 4.055 4.170 -0.001 0.000 0.245 185 I C 2.408 178.553 176.117 0.046 0.000 1.102 185 I CA 0.805 62.168 61.300 0.105 0.000 1.385 185 I CB -0.482 37.450 38.000 -0.113 0.000 1.064 185 I HN 0.069 nan 8.210 nan 0.000 0.414 186 V N -0.179 119.589 119.914 -0.243 0.000 2.515 186 V HA -0.249 3.870 4.120 -0.001 0.000 0.250 186 V C 2.559 178.555 176.094 -0.162 0.000 1.058 186 V CA 2.026 64.122 62.300 -0.340 0.000 1.064 186 V CB -0.521 30.979 31.823 -0.538 0.000 0.675 186 V HN 0.472 nan 8.190 nan 0.000 0.461 187 S N -0.087 115.538 115.700 -0.125 0.000 2.345 187 S HA -0.181 4.288 4.470 -0.001 0.000 0.220 187 S C 2.185 176.684 174.600 -0.169 0.000 1.031 187 S CA 1.449 59.572 58.200 -0.130 0.000 0.996 187 S CB -0.190 62.947 63.200 -0.106 0.000 0.882 187 S HN 0.517 nan 8.310 nan 0.000 0.445 188 R N -1.620 118.739 120.500 -0.235 0.000 2.276 188 R HA 0.191 4.531 4.340 -0.001 0.000 0.196 188 R C 0.902 176.814 176.300 -0.648 0.000 0.961 188 R CA 0.565 56.374 56.100 -0.484 0.000 1.024 188 R CB 0.072 29.966 30.300 -0.676 0.000 0.940 188 R HN 0.476 nan 8.270 nan 0.000 0.480 189 F N -2.057 117.843 119.950 -0.083 0.000 2.495 189 F HA 0.319 4.845 4.527 -0.001 0.000 0.271 189 F C 1.817 177.502 175.800 -0.192 0.000 0.889 189 F CA 0.542 58.499 58.000 -0.073 0.000 1.129 189 F CB -0.266 38.735 39.000 0.002 0.000 1.169 189 F HN 0.137 nan 8.300 nan 0.000 0.781 190 G N 0.048 108.899 108.800 0.084 0.000 4.315 190 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.280 190 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.280 190 G C -0.266 174.665 174.900 0.052 0.000 1.649 190 G CA 0.079 45.169 45.100 -0.018 0.000 1.108 190 G HN 0.335 nan 8.290 nan 0.000 0.667 191 D N 1.523 121.857 120.400 -0.110 0.000 2.382 191 D HA 0.411 5.050 4.640 -0.001 0.000 0.245 191 D C 1.934 178.372 176.300 0.231 0.000 1.120 191 D CA -0.229 53.808 54.000 0.061 0.000 0.890 191 D CB 0.875 41.695 40.800 0.033 0.000 1.201 191 D HN 0.440 nan 8.370 nan 0.000 0.433 192 R N 1.991 122.631 120.500 0.234 0.000 2.083 192 R HA -0.110 4.230 4.340 -0.001 0.000 0.237 192 R C 1.853 178.132 176.300 -0.033 0.000 1.137 192 R CA 1.365 57.394 56.100 -0.118 0.000 0.951 192 R CB -0.400 29.583 30.300 -0.530 0.000 0.851 192 R HN 0.478 nan 8.270 nan 0.000 0.434 193 G N -0.492 108.347 108.800 0.066 0.000 3.028 193 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.205 193 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.205 193 G C 0.436 175.380 174.900 0.073 0.000 1.182 193 G CA -0.007 45.118 45.100 0.042 0.000 0.860 193 G HN 0.175 nan 8.290 nan 0.000 0.507 194 F N -0.092 119.854 119.950 -0.006 0.000 2.695 194 F HA 0.434 4.960 4.527 -0.001 0.000 0.303 194 F C 0.883 176.721 175.800 0.063 0.000 1.091 194 F CA -0.526 57.516 58.000 0.070 0.000 1.300 194 F CB 0.440 39.535 39.000 0.158 0.000 1.071 194 F HN -0.091 nan 8.300 nan 0.000 0.578 195 L N 0.436 121.667 121.223 0.014 0.000 2.289 195 L HA 0.426 4.765 4.340 -0.001 0.000 0.285 195 L C 0.195 176.998 176.870 -0.113 0.000 1.049 195 L CA -0.183 54.536 54.840 -0.203 0.000 0.804 195 L CB 1.206 43.056 42.059 -0.348 0.000 1.195 195 L HN -0.066 nan 8.230 nan 0.000 0.428 196 T N 1.560 116.067 114.554 -0.077 0.000 2.926 196 T HA 0.456 4.805 4.350 -0.001 0.000 0.289 196 T C 1.401 176.074 174.700 -0.046 0.000 1.054 196 T CA -0.696 61.380 62.100 -0.040 0.000 1.015 196 T CB 1.932 70.805 68.868 0.008 0.000 1.167 196 T HN 0.348 nan 8.240 nan 0.000 0.526 197 I N 0.854 121.407 120.570 -0.029 0.000 2.226 197 I HA -0.153 4.016 4.170 -0.001 0.000 0.245 197 I C 2.088 178.209 176.117 0.008 0.000 1.100 197 I CA 1.503 62.791 61.300 -0.019 0.000 1.374 197 I CB -0.544 37.449 38.000 -0.012 0.000 1.057 197 I HN 0.723 nan 8.210 nan 0.000 0.413 198 D N -0.032 120.381 120.400 0.022 0.000 2.277 198 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 198 D C 1.926 178.270 176.300 0.074 0.000 0.962 198 D CA 0.736 54.761 54.000 0.043 0.000 0.865 198 D CB -0.376 40.446 40.800 0.036 0.000 0.939 198 D HN 0.116 nan 8.370 nan 0.000 0.510 199 S N -0.232 115.523 115.700 0.092 0.000 2.428 199 S HA 0.090 4.559 4.470 -0.001 0.000 0.230 199 S C 1.802 176.517 174.600 0.191 0.000 1.014 199 S CA 0.340 58.652 58.200 0.187 0.000 0.957 199 S CB -0.135 63.241 63.200 0.294 0.000 0.784 199 S HN 0.280 nan 8.310 nan 0.000 0.499 200 L N 0.659 121.927 121.223 0.075 0.000 2.307 200 L HA 0.141 4.480 4.340 -0.001 0.000 0.211 200 L C 2.297 179.278 176.870 0.186 0.000 1.099 200 L CA 0.714 55.589 54.840 0.059 0.000 0.816 200 L CB -0.233 41.762 42.059 -0.106 0.000 0.952 200 L HN 0.120 nan 8.230 nan 0.000 0.455 201 K N 0.404 120.887 120.400 0.138 0.000 2.283 201 K HA -0.172 4.147 4.320 -0.001 0.000 0.202 201 K C 1.582 178.258 176.600 0.126 0.000 1.048 201 K CA 0.782 57.153 56.287 0.139 0.000 0.948 201 K CB 0.088 32.640 32.500 0.087 0.000 0.742 201 K HN 0.280 nan 8.250 nan 0.000 0.458 202 E N 0.570 120.848 120.200 0.130 0.000 2.516 202 E HA -0.068 4.281 4.350 -0.001 0.000 0.199 202 E C 1.066 177.736 176.600 0.117 0.000 1.069 202 E CA 0.245 56.709 56.400 0.107 0.000 0.876 202 E CB 0.179 29.942 29.700 0.105 0.000 0.843 202 E HN 0.217 nan 8.360 nan 0.000 0.530 203 L N -1.686 119.638 121.223 0.169 0.000 2.781 203 L HA 0.321 4.660 4.340 -0.001 0.000 0.245 203 L C 0.795 177.685 176.870 0.033 0.000 1.118 203 L CA 0.219 55.154 54.840 0.158 0.000 0.918 203 L CB 1.161 43.408 42.059 0.314 0.000 1.246 203 L HN 0.149 nan 8.230 nan 0.000 0.526 204 G N 0.726 109.552 108.800 0.044 0.000 2.600 204 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.251 204 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.251 204 G C -0.567 174.191 174.900 -0.238 0.000 1.142 204 G CA -0.640 44.409 45.100 -0.085 0.000 0.994 204 G HN 0.047 nan 8.290 nan 0.000 0.511 205 F N 1.259 121.216 119.950 0.011 0.000 2.495 205 F HA 0.507 5.034 4.527 -0.001 0.000 0.327 205 F C 0.795 176.598 175.800 0.005 0.000 1.103 205 F CA -1.068 56.936 58.000 0.006 0.000 0.949 205 F CB 1.505 40.507 39.000 0.004 0.000 1.142 205 F HN 0.350 nan 8.300 nan 0.000 0.457 206 N N 1.873 120.686 118.700 0.187 0.000 2.482 206 N HA 0.031 4.770 4.740 -0.001 0.000 0.260 206 N C 0.256 175.834 175.510 0.114 0.000 1.236 206 N CA -0.237 52.881 53.050 0.113 0.000 0.938 206 N CB 0.841 39.372 38.487 0.072 0.000 1.128 206 N HN 0.598 nan 8.380 nan 0.000 0.448 207 E N 0.244 120.486 120.200 0.070 0.000 2.333 207 E HA -0.141 4.208 4.350 -0.001 0.000 0.198 207 E C 1.401 178.024 176.600 0.039 0.000 1.007 207 E CA 1.108 57.537 56.400 0.049 0.000 0.845 207 E CB -0.058 29.662 29.700 0.033 0.000 0.766 207 E HN 0.633 nan 8.360 nan 0.000 0.507 208 Q N -0.373 119.454 119.800 0.045 0.000 2.297 208 Q HA 0.017 4.357 4.340 -0.001 0.000 0.204 208 Q C 1.804 177.825 176.000 0.035 0.000 0.962 208 Q CA 0.660 56.484 55.803 0.035 0.000 0.879 208 Q CB 0.207 28.966 28.738 0.034 0.000 0.947 208 Q HN 0.160 nan 8.270 nan 0.000 0.462 209 R N -0.240 120.292 120.500 0.053 0.000 2.206 209 R HA 0.144 4.484 4.340 -0.001 0.000 0.198 209 R C 2.076 178.361 176.300 -0.025 0.000 0.986 209 R CA 0.155 56.276 56.100 0.035 0.000 1.029 209 R CB 0.241 30.599 30.300 0.098 0.000 0.966 209 R HN 0.222 nan 8.270 nan 0.000 0.487 210 I N 1.640 122.199 120.570 -0.019 0.000 2.226 210 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 210 I C 1.238 177.327 176.117 -0.047 0.000 1.100 210 I CA 1.247 62.509 61.300 -0.063 0.000 1.374 210 I CB -0.249 37.736 38.000 -0.025 0.000 1.057 210 I HN 0.082 nan 8.210 nan 0.000 0.413 211 N N 0.599 119.288 118.700 -0.019 0.000 2.515 211 N HA -0.047 4.692 4.740 -0.001 0.000 0.185 211 N C 1.718 177.222 175.510 -0.010 0.000 1.109 211 N CA 0.641 53.683 53.050 -0.013 0.000 0.903 211 N CB -0.148 38.336 38.487 -0.004 0.000 0.969 211 N HN 0.374 nan 8.380 nan 0.000 0.450 212 R N -0.061 120.431 120.500 -0.013 0.000 2.112 212 R HA 0.237 4.576 4.340 -0.001 0.000 0.216 212 R C 1.842 178.140 176.300 -0.004 0.000 1.080 212 R CA 0.408 56.503 56.100 -0.008 0.000 0.996 212 R CB 0.087 30.381 30.300 -0.010 0.000 0.902 212 R HN 0.180 nan 8.270 nan 0.000 0.449 213 I N 0.619 121.176 120.570 -0.021 0.000 2.193 213 I HA -0.240 3.929 4.170 -0.001 0.000 0.240 213 I C 2.010 178.166 176.117 0.064 0.000 1.084 213 I CA 1.208 62.515 61.300 0.012 0.000 1.365 213 I CB -0.115 37.839 38.000 -0.077 0.000 1.064 213 I HN 0.084 nan 8.210 nan 0.000 0.410 214 L N 0.260 121.479 121.223 -0.008 0.000 2.201 214 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 214 L C 1.956 178.821 176.870 -0.008 0.000 1.105 214 L CA 1.056 55.880 54.840 -0.026 0.000 0.775 214 L CB -0.478 41.549 42.059 -0.053 0.000 0.913 214 L HN 0.262 nan 8.230 nan 0.000 0.440 215 D N -0.070 120.335 120.400 0.008 0.000 2.224 215 D HA -0.103 4.536 4.640 -0.001 0.000 0.205 215 D C 2.072 178.395 176.300 0.039 0.000 0.965 215 D CA 1.048 55.055 54.000 0.012 0.000 0.852 215 D CB 0.275 41.079 40.800 0.007 0.000 0.947 215 D HN 0.233 nan 8.370 nan 0.000 0.494 216 A N -0.189 122.683 122.820 0.087 0.000 2.132 216 A HA 0.361 4.680 4.320 -0.001 0.000 0.213 216 A C 2.171 179.917 177.584 0.270 0.000 1.154 216 A CA 1.082 53.219 52.037 0.167 0.000 0.753 216 A CB -0.358 18.736 19.000 0.155 0.000 0.826 216 A HN 0.236 nan 8.150 nan 0.000 0.469 217 A N 0.197 123.093 122.820 0.126 0.000 1.898 217 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 217 A C 2.113 179.599 177.584 -0.163 0.000 1.181 217 A CA 1.801 53.727 52.037 -0.185 0.000 0.620 217 A CB -0.324 18.542 19.000 -0.223 0.000 0.819 217 A HN 0.453 nan 8.150 nan 0.000 0.442 218 K N -0.306 120.051 120.400 -0.072 0.000 2.116 218 K HA 0.016 4.336 4.320 -0.001 0.000 0.203 218 K C 0.950 177.530 176.600 -0.033 0.000 1.052 218 K CA 0.892 57.143 56.287 -0.060 0.000 0.952 218 K CB -0.054 32.422 32.500 -0.041 0.000 0.729 218 K HN 0.286 nan 8.250 nan 0.000 0.446 219 K N 1.391 121.792 120.400 0.002 0.000 2.790 219 K HA 0.057 4.376 4.320 -0.001 0.000 0.229 219 K C -0.221 176.404 176.600 0.041 0.000 1.040 219 K CA -0.243 56.055 56.287 0.018 0.000 1.211 219 K CB 0.461 32.976 32.500 0.025 0.000 1.002 219 K HN -0.046 nan 8.250 nan 0.000 0.479 220 S N 0.734 116.450 115.700 0.027 0.000 2.505 220 S HA 0.171 4.640 4.470 -0.001 0.000 0.276 220 S C 1.161 175.771 174.600 0.017 0.000 1.274 220 S CA -0.564 57.669 58.200 0.056 0.000 1.053 220 S CB 0.381 63.555 63.200 -0.042 0.000 0.919 220 S HN 0.241 nan 8.310 nan 0.000 0.490 221 I N 4.276 124.868 120.570 0.037 0.000 2.876 221 I HA 0.173 4.343 4.170 -0.001 0.000 0.264 221 I C 1.712 177.835 176.117 0.011 0.000 1.204 221 I CA -0.028 61.283 61.300 0.019 0.000 1.485 221 I CB -0.798 37.216 38.000 0.023 0.000 1.103 221 I HN 0.660 nan 8.210 nan 0.000 0.446 222 G N 1.184 109.990 108.800 0.011 0.000 2.614 222 G HA2 0.432 4.391 3.960 -0.001 0.000 0.239 222 G HA3 0.432 4.391 3.960 -0.001 0.000 0.239 222 G C -0.052 174.834 174.900 -0.022 0.000 1.240 222 G CA -0.022 45.076 45.100 -0.003 0.000 0.842 222 G HN 0.346 nan 8.290 nan 0.000 0.584 223 A N 0.813 123.644 122.820 0.019 0.000 2.286 223 A HA 0.499 4.819 4.320 -0.001 0.000 0.286 223 A C 0.279 177.917 177.584 0.089 0.000 1.097 223 A CA -0.606 51.454 52.037 0.040 0.000 0.821 223 A CB 0.438 19.468 19.000 0.051 0.000 1.076 223 A HN 0.634 nan 8.150 nan 0.000 0.490 224 D N 0.323 120.772 120.400 0.082 0.000 2.455 224 D HA 0.270 4.909 4.640 -0.001 0.000 0.241 224 D C -0.397 175.980 176.300 0.128 0.000 1.138 224 D CA 1.155 55.229 54.000 0.124 0.000 0.877 224 D CB 0.736 41.578 40.800 0.069 0.000 1.187 224 D HN 0.362 nan 8.370 nan 0.000 0.451 225 I N 0.930 121.564 120.570 0.105 0.000 2.646 225 I HA 0.152 4.321 4.170 -0.001 0.000 0.299 225 I C 0.096 176.162 176.117 -0.085 0.000 1.036 225 I CA -0.446 60.829 61.300 -0.043 0.000 1.074 225 I CB 1.779 39.650 38.000 -0.215 0.000 1.258 225 I HN 0.293 nan 8.210 nan 0.000 0.430 226 S N 3.079 118.745 115.700 -0.058 0.000 2.726 226 S HA 0.380 4.849 4.470 -0.001 0.000 0.308 226 S C 0.429 174.988 174.600 -0.069 0.000 1.115 226 S CA -0.901 57.269 58.200 -0.050 0.000 0.965 226 S CB 1.661 64.852 63.200 -0.014 0.000 1.145 226 S HN 0.591 nan 8.310 nan 0.000 0.532 227 E N 0.367 120.529 120.200 -0.063 0.000 2.472 227 E HA -0.135 4.214 4.350 -0.001 0.000 0.200 227 E C 0.314 176.880 176.600 -0.058 0.000 1.046 227 E CA 0.627 56.980 56.400 -0.078 0.000 0.871 227 E CB -0.184 29.474 29.700 -0.071 0.000 0.806 227 E HN 0.517 nan 8.360 nan 0.000 0.533 228 D N 1.261 121.644 120.400 -0.028 0.000 2.078 228 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 228 D C 1.499 177.799 176.300 0.000 0.000 0.990 228 D CA 1.119 55.118 54.000 -0.003 0.000 0.827 228 D CB -0.154 40.662 40.800 0.026 0.000 0.975 228 D HN 0.128 nan 8.370 nan 0.000 0.451 229 D N 0.219 120.625 120.400 0.009 0.000 2.144 229 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 229 D C 2.358 178.585 176.300 -0.122 0.000 0.984 229 D CA 0.434 54.449 54.000 0.025 0.000 0.834 229 D CB -0.334 40.509 40.800 0.071 0.000 0.955 229 D HN 0.242 nan 8.370 nan 0.000 0.465 230 L N 1.306 122.446 121.223 -0.138 0.000 2.017 230 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 230 L C 2.712 179.477 176.870 -0.176 0.000 1.073 230 L CA 1.551 56.288 54.840 -0.172 0.000 0.745 230 L CB -0.670 41.279 42.059 -0.182 0.000 0.894 230 L HN 0.092 nan 8.230 nan 0.000 0.432 231 S N -0.077 115.541 115.700 -0.136 0.000 2.399 231 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 231 S C 2.067 176.585 174.600 -0.136 0.000 1.022 231 S CA 0.829 58.957 58.200 -0.121 0.000 0.983 231 S CB -0.345 62.807 63.200 -0.081 0.000 0.803 231 S HN 0.369 nan 8.310 nan 0.000 0.480 232 A N 1.941 124.672 122.820 -0.148 0.000 1.874 232 A HA 0.243 4.562 4.320 -0.001 0.000 0.214 232 A C 2.332 179.645 177.584 -0.451 0.000 1.189 232 A CA 1.295 53.227 52.037 -0.174 0.000 0.615 232 A CB -0.708 18.292 19.000 -0.001 0.000 0.830 232 A HN 0.515 nan 8.150 nan 0.000 0.443 233 M N -0.898 118.304 119.600 -0.663 0.000 2.159 233 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 233 M C 2.316 178.373 176.300 -0.406 0.000 1.063 233 M CA 1.454 56.286 55.300 -0.781 0.000 1.110 233 M CB -0.282 31.951 32.600 -0.612 0.000 1.374 233 M HN 0.322 nan 8.290 nan 0.000 0.411 234 R N -0.164 120.165 120.500 -0.285 0.000 2.120 234 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 234 R C 2.139 178.333 176.300 -0.178 0.000 1.123 234 R CA 1.356 57.335 56.100 -0.203 0.000 0.975 234 R CB -0.304 29.896 30.300 -0.167 0.000 0.866 234 R HN 0.445 nan 8.270 nan 0.000 0.446 235 M N 0.020 119.511 119.600 -0.182 0.000 2.080 235 M HA -0.216 4.263 4.480 -0.001 0.000 0.260 235 M C 2.207 178.398 176.300 -0.182 0.000 1.068 235 M CA 1.833 57.042 55.300 -0.151 0.000 1.109 235 M CB -0.368 32.159 32.600 -0.121 0.000 1.342 235 M HN 0.143 nan 8.290 nan 0.000 0.405 236 I N -0.044 120.395 120.570 -0.218 0.000 2.286 236 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 236 I C 2.774 178.783 176.117 -0.180 0.000 1.104 236 I CA 0.970 62.113 61.300 -0.262 0.000 1.397 236 I CB -0.615 37.268 38.000 -0.195 0.000 1.072 236 I HN 0.237 nan 8.210 nan 0.000 0.417 237 A N 1.266 124.001 122.820 -0.143 0.000 1.908 237 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 237 A C 2.056 179.597 177.584 -0.071 0.000 1.181 237 A CA 2.037 54.019 52.037 -0.091 0.000 0.627 237 A CB -0.698 18.222 19.000 -0.133 0.000 0.818 237 A HN 0.442 nan 8.150 nan 0.000 0.445 238 N N -0.612 118.032 118.700 -0.093 0.000 2.270 238 N HA -0.079 4.660 4.740 -0.001 0.000 0.181 238 N C 1.633 177.115 175.510 -0.047 0.000 1.016 238 N CA 1.697 54.706 53.050 -0.068 0.000 0.870 238 N CB -0.577 37.864 38.487 -0.078 0.000 0.979 238 N HN 0.498 nan 8.380 nan 0.000 0.431 239 T N 1.852 116.357 114.554 -0.081 0.000 2.821 239 T HA 0.064 4.413 4.350 -0.001 0.000 0.267 239 T C 2.142 176.850 174.700 0.014 0.000 1.046 239 T CA 0.487 62.543 62.100 -0.072 0.000 1.139 239 T CB -0.043 68.704 68.868 -0.202 0.000 0.871 239 T HN 0.158 nan 8.240 nan 0.000 0.454 240 I N 0.786 121.375 120.570 0.032 0.000 2.163 240 I HA -0.152 4.017 4.170 -0.001 0.000 0.243 240 I C 2.241 178.483 176.117 0.208 0.000 1.085 240 I CA 1.272 62.673 61.300 0.169 0.000 1.347 240 I CB -0.391 37.716 38.000 0.179 0.000 1.044 240 I HN 0.188 nan 8.210 nan 0.000 0.408 241 L N 0.125 121.410 121.223 0.104 0.000 2.131 241 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 241 L C 2.139 179.077 176.870 0.112 0.000 1.092 241 L CA 1.128 56.021 54.840 0.089 0.000 0.759 241 L CB -0.583 41.485 42.059 0.015 0.000 0.903 241 L HN 0.285 nan 8.230 nan 0.000 0.435 242 D N 0.052 120.499 120.400 0.079 0.000 2.084 242 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 242 D C 2.374 178.727 176.300 0.089 0.000 0.985 242 D CA 1.217 55.256 54.000 0.064 0.000 0.826 242 D CB -0.125 40.694 40.800 0.033 0.000 0.978 242 D HN 0.257 nan 8.370 nan 0.000 0.456 243 L N -0.232 121.058 121.223 0.113 0.000 2.083 243 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 243 L C 2.477 179.388 176.870 0.069 0.000 1.083 243 L CA 0.943 55.837 54.840 0.090 0.000 0.752 243 L CB -0.452 41.674 42.059 0.112 0.000 0.899 243 L HN 0.055 nan 8.230 nan 0.000 0.433 244 Y N 0.208 120.534 120.300 0.044 0.000 2.274 244 Y HA -0.250 4.299 4.550 -0.001 0.000 0.290 244 Y C 2.589 178.506 175.900 0.029 0.000 1.145 244 Y CA 1.447 59.571 58.100 0.040 0.000 1.203 244 Y CB -0.113 38.376 38.460 0.048 0.000 0.984 244 Y HN 0.255 nan 8.280 nan 0.000 0.533 245 N N -0.056 118.743 118.700 0.166 0.000 2.207 245 N HA -0.098 4.641 4.740 -0.001 0.000 0.182 245 N C 1.829 177.371 175.510 0.053 0.000 1.020 245 N CA 1.243 54.351 53.050 0.096 0.000 0.858 245 N CB -0.295 38.235 38.487 0.071 0.000 0.991 245 N HN 0.314 nan 8.380 nan 0.000 0.427 246 I N 0.776 121.369 120.570 0.038 0.000 2.264 246 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 246 I C 2.606 178.724 176.117 0.001 0.000 1.111 246 I CA 0.867 62.175 61.300 0.013 0.000 1.382 246 I CB -0.147 37.857 38.000 0.007 0.000 1.060 246 I HN 0.112 nan 8.210 nan 0.000 0.418 247 R N 0.976 121.467 120.500 -0.015 0.000 2.073 247 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 247 R C 2.483 178.778 176.300 -0.008 0.000 1.134 247 R CA 1.433 57.511 56.100 -0.037 0.000 0.952 247 R CB -0.110 30.122 30.300 -0.113 0.000 0.850 247 R HN 0.290 nan 8.270 nan 0.000 0.433 248 R N -0.049 120.457 120.500 0.011 0.000 2.120 248 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 248 R C 1.957 178.280 176.300 0.038 0.000 1.123 248 R CA 1.177 57.295 56.100 0.031 0.000 0.975 248 R CB -0.264 30.068 30.300 0.053 0.000 0.866 248 R HN 0.224 nan 8.270 nan 0.000 0.446 249 N N 0.816 119.538 118.700 0.037 0.000 2.250 249 N HA -0.033 4.706 4.740 -0.001 0.000 0.181 249 N C 1.683 177.232 175.510 0.066 0.000 1.017 249 N CA 0.807 53.883 53.050 0.044 0.000 0.866 249 N CB 0.038 38.542 38.487 0.028 0.000 0.985 249 N HN 0.133 nan 8.380 nan 0.000 0.429 250 L N 0.547 121.802 121.223 0.054 0.000 2.093 250 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 250 L C 2.202 179.159 176.870 0.144 0.000 1.085 250 L CA 0.803 55.702 54.840 0.099 0.000 0.755 250 L CB -0.465 41.624 42.059 0.050 0.000 0.904 250 L HN 0.321 nan 8.230 nan 0.000 0.435 251 N N 0.342 119.089 118.700 0.079 0.000 2.223 251 N HA -0.240 4.499 4.740 -0.001 0.000 0.185 251 N C 1.647 177.191 175.510 0.058 0.000 1.016 251 N CA 1.304 54.388 53.050 0.057 0.000 0.863 251 N CB 0.031 38.536 38.487 0.030 0.000 0.983 251 N HN 0.280 nan 8.380 nan 0.000 0.429 252 N N 0.145 118.889 118.700 0.073 0.000 2.216 252 N HA -0.169 4.571 4.740 -0.001 0.000 0.183 252 N C 1.606 177.167 175.510 0.084 0.000 1.017 252 N CA 0.871 53.959 53.050 0.065 0.000 0.861 252 N CB -0.469 38.057 38.487 0.064 0.000 0.986 252 N HN 0.386 nan 8.380 nan 0.000 0.428 253 Y N 0.411 120.711 120.300 0.000 0.000 2.242 253 Y HA -0.054 4.496 4.550 -0.001 0.000 0.291 253 Y C 2.093 177.991 175.900 -0.003 0.000 1.137 253 Y CA 1.034 59.133 58.100 -0.002 0.000 1.181 253 Y CB -0.299 38.160 38.460 -0.002 0.000 0.989 253 Y HN 0.050 nan 8.280 nan 0.000 0.527 254 L N 1.171 122.369 121.223 -0.041 0.000 2.012 254 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 254 L C 2.264 179.043 176.870 -0.152 0.000 1.073 254 L CA 2.505 57.272 54.840 -0.123 0.000 0.748 254 L CB -1.115 40.948 42.059 0.006 0.000 0.891 254 L HN 0.493 nan 8.230 nan 0.000 0.431 255 E N -0.825 119.325 120.200 -0.084 0.000 2.085 255 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 255 E C 2.002 178.541 176.600 -0.101 0.000 0.994 255 E CA 1.216 57.576 56.400 -0.066 0.000 0.801 255 E CB -0.182 29.502 29.700 -0.028 0.000 0.743 255 E HN 0.598 nan 8.360 nan 0.000 0.453 256 G N 0.000 108.716 108.800 -0.140 0.000 2.422 256 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 256 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 256 G C 1.548 176.329 174.900 -0.197 0.000 1.140 256 G CA 0.818 45.829 45.100 -0.149 0.000 0.775 256 G HN 0.216 nan 8.290 nan 0.000 0.545 257 V N 0.226 119.957 119.914 -0.306 0.000 2.446 257 V HA -0.001 4.118 4.120 -0.001 0.000 0.244 257 V C 2.552 178.553 176.094 -0.155 0.000 1.039 257 V CA 1.619 63.755 62.300 -0.274 0.000 1.045 257 V CB -0.178 31.396 31.823 -0.416 0.000 0.681 257 V HN 0.309 nan 8.190 nan 0.000 0.459 258 M N 0.327 119.846 119.600 -0.134 0.000 2.159 258 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 258 M C 1.946 178.222 176.300 -0.041 0.000 1.063 258 M CA 1.768 57.026 55.300 -0.071 0.000 1.110 258 M CB -0.642 31.926 32.600 -0.053 0.000 1.374 258 M HN 0.108 nan 8.290 nan 0.000 0.411 259 K N -0.881 119.490 120.400 -0.048 0.000 2.432 259 K HA -0.115 4.204 4.320 -0.001 0.000 0.196 259 K C 1.846 178.425 176.600 -0.034 0.000 1.038 259 K CA 0.900 57.171 56.287 -0.026 0.000 0.986 259 K CB 0.042 32.515 32.500 -0.045 0.000 0.782 259 K HN 0.523 nan 8.250 nan 0.000 0.485 260 E N 0.222 120.388 120.200 -0.056 0.000 2.127 260 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 260 E C 1.828 178.405 176.600 -0.039 0.000 0.964 260 E CA 0.360 56.727 56.400 -0.056 0.000 0.832 260 E CB 0.390 30.045 29.700 -0.074 0.000 0.790 260 E HN 0.012 nan 8.360 nan 0.000 0.465 261 V N 0.071 119.961 119.914 -0.041 0.000 2.500 261 V HA 0.217 4.336 4.120 -0.001 0.000 0.243 261 V C 0.508 176.596 176.094 -0.011 0.000 1.039 261 V CA 1.396 63.678 62.300 -0.030 0.000 1.053 261 V CB 0.728 32.529 31.823 -0.036 0.000 0.695 261 V HN 0.298 nan 8.190 nan 0.000 0.463 262 A N 0.501 123.319 122.820 -0.003 0.000 3.266 262 A HA 0.576 4.895 4.320 -0.001 0.000 0.310 262 A C -1.791 175.814 177.584 0.035 0.000 1.066 262 A CA -0.523 51.522 52.037 0.013 0.000 0.839 262 A CB 0.507 19.508 19.000 0.002 0.000 1.192 262 A HN 0.355 nan 8.150 nan 0.000 0.496 263 P HA -0.105 nan 4.420 nan 0.000 0.221 263 P C 0.766 178.172 177.300 0.176 0.000 1.150 263 P CA 0.933 64.125 63.100 0.153 0.000 0.800 263 P CB 0.307 32.144 31.700 0.228 0.000 0.787 264 N N -0.192 118.544 118.700 0.060 0.000 2.300 264 N HA -0.047 4.693 4.740 -0.001 0.000 0.179 264 N C 1.824 177.296 175.510 -0.064 0.000 1.016 264 N CA 0.842 53.840 53.050 -0.087 0.000 0.876 264 N CB -0.559 37.854 38.487 -0.122 0.000 0.979 264 N HN 0.049 nan 8.380 nan 0.000 0.432 265 V N 1.243 121.142 119.914 -0.024 0.000 2.358 265 V HA -0.154 3.965 4.120 -0.001 0.000 0.246 265 V C 2.220 178.307 176.094 -0.012 0.000 1.047 265 V CA 1.673 63.956 62.300 -0.029 0.000 1.035 265 V CB -1.082 30.729 31.823 -0.019 0.000 0.658 265 V HN 0.298 nan 8.190 nan 0.000 0.452 266 T N 0.933 115.498 114.554 0.018 0.000 2.746 266 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 266 T C 2.074 176.809 174.700 0.058 0.000 1.039 266 T CA 1.614 63.736 62.100 0.037 0.000 1.142 266 T CB -0.481 68.416 68.868 0.049 0.000 0.866 266 T HN 0.561 nan 8.240 nan 0.000 0.444 267 A N 0.769 123.638 122.820 0.082 0.000 2.019 267 A HA 0.087 4.406 4.320 -0.001 0.000 0.219 267 A C 2.253 179.870 177.584 0.054 0.000 1.164 267 A CA 0.993 53.093 52.037 0.104 0.000 0.644 267 A CB -0.676 18.401 19.000 0.128 0.000 0.805 267 A HN 0.463 nan 8.150 nan 0.000 0.449 268 L N -0.713 120.510 121.223 -0.000 0.000 2.062 268 L HA -0.075 4.264 4.340 -0.001 0.000 0.202 268 L C 2.542 179.408 176.870 -0.007 0.000 1.079 268 L CA 1.497 56.315 54.840 -0.038 0.000 0.755 268 L CB -0.346 41.641 42.059 -0.119 0.000 0.913 268 L HN 0.390 nan 8.230 nan 0.000 0.445 269 V N -3.546 116.355 119.914 -0.021 0.000 3.125 269 V HA 0.541 4.660 4.120 -0.001 0.000 0.249 269 V C 0.870 177.027 176.094 0.106 0.000 1.113 269 V CA 0.307 62.626 62.300 0.031 0.000 1.106 269 V CB -0.454 31.347 31.823 -0.036 0.000 0.768 269 V HN 0.501 nan 8.190 nan 0.000 0.468 270 G N 0.180 109.020 108.800 0.066 0.000 2.423 270 G HA2 0.020 3.979 3.960 -0.001 0.000 0.684 270 G HA3 0.020 3.979 3.960 -0.001 0.000 0.684 270 G C -2.330 172.586 174.900 0.026 0.000 1.309 270 G CA -0.210 44.920 45.100 0.051 0.000 0.950 270 G HN 0.184 nan 8.290 nan 0.000 0.587 271 P HA 0.110 nan 4.420 nan 0.000 0.215 271 P C 2.214 179.513 177.300 -0.001 0.000 1.157 271 P CA 2.740 65.842 63.100 0.002 0.000 0.856 271 P CB 0.008 31.706 31.700 -0.004 0.000 0.786 272 A N -0.362 122.458 122.820 0.001 0.000 1.873 272 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 272 A C 2.158 179.742 177.584 -0.000 0.000 1.186 272 A CA 1.433 53.469 52.037 -0.001 0.000 0.616 272 A CB -1.703 17.293 19.000 -0.006 0.000 0.823 272 A HN 0.136 nan 8.150 nan 0.000 0.442 273 L N 0.155 121.380 121.223 0.004 0.000 2.056 273 L HA 0.015 4.354 4.340 -0.001 0.000 0.207 273 L C 2.376 179.248 176.870 0.003 0.000 1.078 273 L CA 2.214 57.058 54.840 0.006 0.000 0.749 273 L CB -1.117 40.953 42.059 0.018 0.000 0.901 273 L HN 0.306 nan 8.230 nan 0.000 0.433 274 G N -1.255 107.545 108.800 0.000 0.000 2.408 274 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 274 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 274 G C 1.594 176.491 174.900 -0.005 0.000 1.150 274 G CA 0.734 45.831 45.100 -0.005 0.000 0.776 274 G HN 0.607 nan 8.290 nan 0.000 0.542 275 A N 0.621 123.439 122.820 -0.004 0.000 1.877 275 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 275 A C 2.326 179.912 177.584 0.002 0.000 1.186 275 A CA 1.724 53.760 52.037 -0.002 0.000 0.620 275 A CB -0.418 18.581 19.000 -0.002 0.000 0.822 275 A HN 0.324 nan 8.150 nan 0.000 0.443 276 R N -0.732 119.771 120.500 0.004 0.000 2.148 276 R HA 0.040 4.379 4.340 -0.001 0.000 0.227 276 R C 1.853 178.158 176.300 0.008 0.000 1.103 276 R CA 0.824 56.928 56.100 0.007 0.000 0.983 276 R CB -0.326 29.978 30.300 0.007 0.000 0.874 276 R HN 0.552 nan 8.270 nan 0.000 0.451 277 L N 0.037 121.263 121.223 0.005 0.000 2.056 277 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 277 L C 2.042 178.914 176.870 0.003 0.000 1.078 277 L CA 1.067 55.909 54.840 0.004 0.000 0.749 277 L CB -0.220 41.838 42.059 -0.002 0.000 0.901 277 L HN 0.214 nan 8.230 nan 0.000 0.433 278 L N -1.328 119.896 121.223 0.001 0.000 2.141 278 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 278 L C 2.771 179.644 176.870 0.004 0.000 1.094 278 L CA 0.981 55.822 54.840 0.002 0.000 0.763 278 L CB -0.537 41.522 42.059 -0.000 0.000 0.908 278 L HN 0.212 nan 8.230 nan 0.000 0.437 279 S N 0.382 116.086 115.700 0.006 0.000 2.368 279 S HA -0.144 4.325 4.470 -0.001 0.000 0.225 279 S C 1.927 176.531 174.600 0.007 0.000 1.030 279 S CA 1.323 59.527 58.200 0.007 0.000 0.999 279 S CB -0.200 63.005 63.200 0.008 0.000 0.844 279 S HN 0.358 nan 8.310 nan 0.000 0.459 280 I N 1.322 121.897 120.570 0.007 0.000 2.406 280 I HA 0.008 4.177 4.170 -0.001 0.000 0.249 280 I C 2.748 178.869 176.117 0.006 0.000 1.122 280 I CA 0.919 62.224 61.300 0.008 0.000 1.431 280 I CB -0.490 37.516 38.000 0.010 0.000 1.087 280 I HN 0.329 nan 8.210 nan 0.000 0.424 281 A N 0.365 123.188 122.820 0.005 0.000 1.855 281 A HA 0.163 4.483 4.320 -0.001 0.000 0.215 281 A C 2.150 179.736 177.584 0.004 0.000 1.191 281 A CA 2.018 54.057 52.037 0.004 0.000 0.613 281 A CB -0.827 18.175 19.000 0.003 0.000 0.829 281 A HN 0.534 nan 8.150 nan 0.000 0.442 282 G N -2.369 106.433 108.800 0.004 0.000 2.541 282 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.201 282 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.201 282 G C 0.442 175.344 174.900 0.004 0.000 1.026 282 G CA 0.614 45.717 45.100 0.004 0.000 0.687 282 G HN 1.947 nan 8.290 nan 0.000 0.492 283 S N -1.118 114.584 115.700 0.003 0.000 2.672 283 S HA 0.688 5.158 4.470 -0.001 0.000 0.271 283 S C 0.550 175.151 174.600 0.002 0.000 1.171 283 S CA 0.194 58.395 58.200 0.002 0.000 0.817 283 S CB 1.439 64.640 63.200 0.002 0.000 1.150 283 S HN 1.298 nan 8.310 nan 0.000 0.478 284 L N 1.040 122.263 121.223 0.001 0.000 2.072 284 L HA 0.111 4.450 4.340 -0.001 0.000 0.205 284 L C 1.759 178.632 176.870 0.005 0.000 1.079 284 L CA 2.117 56.957 54.840 0.001 0.000 0.752 284 L CB -0.974 41.085 42.059 -0.001 0.000 0.906 284 L HN 0.785 nan 8.230 nan 0.000 0.436 285 D N -0.105 120.298 120.400 0.005 0.000 2.149 285 D HA -0.210 4.429 4.640 -0.001 0.000 0.198 285 D C 1.920 178.225 176.300 0.008 0.000 0.990 285 D CA 1.507 55.512 54.000 0.009 0.000 0.839 285 D CB -0.038 40.767 40.800 0.008 0.000 0.948 285 D HN 0.579 nan 8.370 nan 0.000 0.460 286 E N -0.132 120.071 120.200 0.005 0.000 2.347 286 E HA -0.086 4.263 4.350 -0.001 0.000 0.196 286 E C 1.886 178.488 176.600 0.003 0.000 1.008 286 E CA -0.055 56.348 56.400 0.004 0.000 0.852 286 E CB 0.145 29.847 29.700 0.004 0.000 0.783 286 E HN 0.112 nan 8.360 nan 0.000 0.505 287 L N 0.286 121.511 121.223 0.003 0.000 2.209 287 L HA 0.073 4.412 4.340 -0.001 0.000 0.207 287 L C 2.094 178.965 176.870 0.000 0.000 1.094 287 L CA 1.225 56.066 54.840 0.000 0.000 0.790 287 L CB -0.191 41.867 42.059 -0.002 0.000 0.932 287 L HN -0.031 nan 8.230 nan 0.000 0.447 288 A N -0.666 122.156 122.820 0.005 0.000 1.968 288 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 288 A C 2.236 179.823 177.584 0.005 0.000 1.169 288 A CA 1.494 53.535 52.037 0.007 0.000 0.638 288 A CB -0.375 18.635 19.000 0.017 0.000 0.812 288 A HN 0.453 nan 8.150 nan 0.000 0.446 289 K N -0.949 119.454 120.400 0.005 0.000 2.296 289 K HA 0.139 4.458 4.320 -0.001 0.000 0.200 289 K C 0.157 176.758 176.600 0.001 0.000 1.048 289 K CA 0.239 56.528 56.287 0.004 0.000 0.966 289 K CB -0.080 32.423 32.500 0.005 0.000 0.754 289 K HN 0.455 nan 8.250 nan 0.000 0.466 290 M N 3.039 122.639 119.600 0.000 0.000 2.194 290 M HA 0.104 4.583 4.480 -0.001 0.000 0.347 290 M C -2.140 174.158 176.300 -0.004 0.000 1.439 290 M CA -1.883 53.416 55.300 -0.001 0.000 1.131 290 M CB 0.582 33.182 32.600 -0.001 0.000 1.733 290 M HN -0.122 nan 8.290 nan 0.000 0.467 291 P HA 0.120 nan 4.420 nan 0.000 0.274 291 P C 0.040 177.335 177.300 -0.008 0.000 1.256 291 P CA -0.124 62.972 63.100 -0.006 0.000 0.795 291 P CB 0.525 32.222 31.700 -0.005 0.000 1.038 292 A N 1.363 124.177 122.820 -0.010 0.000 1.948 292 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 292 A C 2.278 179.857 177.584 -0.009 0.000 1.177 292 A CA 2.655 54.684 52.037 -0.013 0.000 0.636 292 A CB -1.841 17.151 19.000 -0.014 0.000 0.815 292 A HN 0.692 nan 8.150 nan 0.000 0.449 293 S N -1.349 114.347 115.700 -0.005 0.000 2.406 293 S HA -0.111 4.358 4.470 -0.001 0.000 0.228 293 S C 1.777 176.377 174.600 -0.001 0.000 1.020 293 S CA 1.732 59.931 58.200 -0.002 0.000 0.965 293 S CB -0.970 62.229 63.200 -0.001 0.000 0.798 293 S HN 0.494 nan 8.310 nan 0.000 0.488 294 T N 2.660 117.213 114.554 -0.001 0.000 2.857 294 T HA 0.223 4.572 4.350 -0.001 0.000 0.266 294 T C 1.724 176.424 174.700 0.001 0.000 1.048 294 T CA 1.153 63.253 62.100 0.000 0.000 1.139 294 T CB -0.424 68.444 68.868 -0.000 0.000 0.874 294 T HN 0.383 nan 8.240 nan 0.000 0.455 295 I N 1.177 121.746 120.570 -0.002 0.000 2.226 295 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 295 I C 2.831 178.949 176.117 0.003 0.000 1.100 295 I CA 1.326 62.625 61.300 -0.003 0.000 1.374 295 I CB -0.400 37.593 38.000 -0.012 0.000 1.057 295 I HN 0.247 nan 8.210 nan 0.000 0.413 296 Q N 0.639 120.440 119.800 0.003 0.000 2.234 296 Q HA -0.159 4.181 4.340 -0.001 0.000 0.206 296 Q C 1.342 177.352 176.000 0.017 0.000 0.980 296 Q CA 1.489 57.299 55.803 0.010 0.000 0.869 296 Q CB 0.215 28.957 28.738 0.007 0.000 0.912 296 Q HN 0.568 nan 8.270 nan 0.000 0.436 297 V N -1.908 118.014 119.914 0.012 0.000 2.982 297 V HA 0.258 4.377 4.120 -0.001 0.000 0.368 297 V C 0.510 176.613 176.094 0.015 0.000 1.350 297 V CA -0.127 62.181 62.300 0.012 0.000 1.251 297 V CB 0.068 31.895 31.823 0.006 0.000 1.284 297 V HN 0.123 nan 8.190 nan 0.000 0.533 298 L N 1.757 122.992 121.223 0.020 0.000 2.930 298 L HA 0.376 4.716 4.340 -0.001 0.000 0.250 298 L C 1.784 178.670 176.870 0.026 0.000 1.320 298 L CA 0.631 55.483 54.840 0.020 0.000 1.163 298 L CB -0.323 41.747 42.059 0.018 0.000 1.542 298 L HN 0.562 nan 8.230 nan 0.000 0.428 299 G N -1.470 107.345 108.800 0.025 0.000 2.709 299 G HA2 0.198 4.157 3.960 -0.001 0.000 0.208 299 G HA3 0.198 4.157 3.960 -0.001 0.000 0.208 299 G C 1.292 176.202 174.900 0.017 0.000 1.129 299 G CA 0.678 45.794 45.100 0.026 0.000 0.793 299 G HN 0.458 nan 8.290 nan 0.000 0.524 300 A N -0.814 122.013 122.820 0.012 0.000 4.414 300 A HA -0.271 4.049 4.320 -0.001 0.000 0.259 300 A C 1.752 179.340 177.584 0.006 0.000 0.774 300 A CA 2.963 55.005 52.037 0.008 0.000 1.184 300 A CB -1.763 17.242 19.000 0.008 0.000 1.070 300 A HN 1.261 nan 8.150 nan 0.000 0.747 301 E N -1.684 118.520 120.200 0.006 0.000 2.216 301 E HA 0.300 4.649 4.350 -0.001 0.000 0.192 301 E C 2.160 178.760 176.600 0.001 0.000 0.973 301 E CA 1.935 58.337 56.400 0.004 0.000 0.851 301 E CB -0.975 28.728 29.700 0.006 0.000 0.804 301 E HN 1.770 nan 8.360 nan 0.000 0.477 302 K N 0.411 120.811 120.400 -0.001 0.000 2.116 302 K HA 0.492 4.811 4.320 -0.001 0.000 0.203 302 K C 2.579 179.176 176.600 -0.005 0.000 1.052 302 K CA 1.396 57.680 56.287 -0.006 0.000 0.952 302 K CB -0.733 31.760 32.500 -0.011 0.000 0.729 302 K HN 0.671 nan 8.250 nan 0.000 0.446 303 A N 0.625 123.443 122.820 -0.002 0.000 1.970 303 A HA 0.351 4.670 4.320 -0.001 0.000 0.216 303 A C 2.621 180.205 177.584 -0.001 0.000 1.170 303 A CA 1.594 53.630 52.037 -0.002 0.000 0.645 303 A CB -0.648 18.352 19.000 0.000 0.000 0.816 303 A HN 1.066 nan 8.150 nan 0.000 0.447 304 L N -2.360 118.862 121.223 -0.000 0.000 2.610 304 L HA 0.408 4.747 4.340 -0.001 0.000 0.232 304 L C 2.437 179.307 176.870 -0.001 0.000 1.149 304 L CA 1.951 56.791 54.840 0.000 0.000 0.872 304 L CB -2.446 39.614 42.059 0.001 0.000 0.992 304 L HN 0.699 nan 8.230 nan 0.000 0.447 305 F N -0.327 119.622 119.950 -0.001 0.000 2.437 305 F HA 0.591 5.117 4.527 -0.001 0.000 0.288 305 F C 2.032 177.830 175.800 -0.002 0.000 1.085 305 F CA 1.006 59.005 58.000 -0.002 0.000 1.430 305 F CB -0.792 38.206 39.000 -0.003 0.000 1.120 305 F HN 0.639 nan 8.300 nan 0.000 0.556 314 P HA 0.560 nan 4.420 nan 0.000 0.260 314 P C -0.813 176.536 177.300 0.082 0.000 1.185 314 P CA 1.143 64.272 63.100 0.048 0.000 0.763 314 P CB -0.612 31.118 31.700 0.050 0.000 0.776 315 P HA 0.107 nan 4.420 nan 0.000 0.014 315 P C 0.577 177.870 177.300 -0.012 0.000 0.568 315 P CA 1.822 64.987 63.100 0.109 0.000 1.035 315 P CB -2.006 29.941 31.700 0.411 0.000 1.909 316 K N -0.094 120.240 120.400 -0.109 0.000 2.001 316 K HA 0.206 4.525 4.320 -0.001 0.000 0.221 316 K C 1.840 178.378 176.600 -0.104 0.000 0.991 316 K CA 2.658 58.893 56.287 -0.087 0.000 1.047 316 K CB -1.762 30.686 32.500 -0.087 0.000 0.867 316 K HN 2.091 nan 8.250 nan 0.000 0.469 317 H N 0.307 119.293 119.070 -0.140 0.000 4.854 317 H HA 0.410 4.965 4.556 -0.001 0.000 0.158 317 H C 1.310 176.608 175.328 -0.049 0.000 0.697 317 H CA 0.935 56.927 56.048 -0.095 0.000 1.332 317 H CB -1.758 27.939 29.762 -0.108 0.000 1.529 317 H HN 2.046 nan 8.280 nan 0.000 0.903 318 G N 1.004 109.808 108.800 0.007 0.000 3.019 318 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.686 318 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.686 318 G C 0.761 175.745 174.900 0.140 0.000 1.056 318 G CA -0.087 45.052 45.100 0.065 0.000 0.774 318 G HN 1.094 nan 8.290 nan 0.000 0.583 319 I N 3.053 123.697 120.570 0.124 0.000 2.830 319 I HA -0.038 4.131 4.170 -0.001 0.000 0.263 319 I C 2.465 178.682 176.117 0.167 0.000 1.230 319 I CA 1.472 62.863 61.300 0.152 0.000 1.480 319 I CB -0.270 37.782 38.000 0.086 0.000 1.095 319 I HN 0.664 nan 8.210 nan 0.000 0.455 320 I N -1.887 118.772 120.570 0.148 0.000 3.176 320 I HA -0.175 3.994 4.170 -0.001 0.000 0.275 320 I C 2.224 178.450 176.117 0.183 0.000 1.298 320 I CA 0.671 62.040 61.300 0.115 0.000 1.445 320 I CB -0.935 37.099 38.000 0.057 0.000 1.075 320 I HN 0.134 nan 8.210 nan 0.000 0.482 321 F N 2.032 122.033 119.950 0.085 0.000 2.604 321 F HA 0.070 4.596 4.527 -0.001 0.000 0.298 321 F C 2.080 177.990 175.800 0.184 0.000 1.131 321 F CA 0.642 58.716 58.000 0.123 0.000 1.457 321 F CB -0.779 38.272 39.000 0.084 0.000 1.095 321 F HN 0.073 nan 8.300 nan 0.000 0.574 322 Q N -0.143 119.441 119.800 -0.359 0.000 2.443 322 Q HA -0.215 4.124 4.340 -0.001 0.000 0.213 322 Q C 0.025 175.916 176.000 -0.181 0.000 0.982 322 Q CA 0.593 56.159 55.803 -0.395 0.000 0.894 322 Q CB -0.542 28.065 28.738 -0.219 0.000 0.947 322 Q HN 0.577 nan 8.270 nan 0.000 0.480 323 Y N 1.991 122.202 120.300 -0.149 0.000 2.729 323 Y HA -0.012 4.537 4.550 -0.001 0.000 0.331 323 Y C -1.770 174.093 175.900 -0.062 0.000 1.208 323 Y CA -2.182 55.870 58.100 -0.079 0.000 1.521 323 Y CB 0.790 39.236 38.460 -0.023 0.000 1.233 323 Y HN -0.027 nan 8.280 nan 0.000 0.539 324 P HA -0.229 nan 4.420 nan 0.000 0.219 324 P C 0.664 177.778 177.300 -0.311 0.000 1.144 324 P CA 2.338 65.220 63.100 -0.364 0.000 0.806 324 P CB 0.145 31.612 31.700 -0.389 0.000 0.771 325 A N -1.487 121.055 122.820 -0.463 0.000 2.132 325 A HA 0.039 4.358 4.320 -0.001 0.000 0.213 325 A C 1.885 179.476 177.584 0.012 0.000 1.154 325 A CA 0.649 52.584 52.037 -0.169 0.000 0.753 325 A CB -0.899 18.056 19.000 -0.076 0.000 0.826 325 A HN 0.168 nan 8.150 nan 0.000 0.469 326 I N -2.244 118.384 120.570 0.097 0.000 3.783 326 I HA 0.059 4.229 4.170 -0.001 0.000 0.310 326 I C 2.005 178.226 176.117 0.174 0.000 1.274 326 I CA 0.606 62.008 61.300 0.169 0.000 1.294 326 I CB -0.142 38.034 38.000 0.295 0.000 1.051 326 I HN 0.376 nan 8.210 nan 0.000 0.435 327 H N 0.622 119.681 119.070 -0.018 0.000 2.476 327 H HA 0.021 4.576 4.556 -0.001 0.000 0.292 327 H C 2.189 177.493 175.328 -0.041 0.000 1.019 327 H CA 1.534 57.555 56.048 -0.045 0.000 1.330 327 H CB 0.476 30.120 29.762 -0.197 0.000 1.451 327 H HN 0.007 nan 8.280 nan 0.000 0.535 328 T N -0.474 114.105 114.554 0.043 0.000 2.851 328 T HA 0.012 4.361 4.350 -0.001 0.000 0.262 328 T C 0.920 175.579 174.700 -0.067 0.000 1.043 328 T CA 0.632 62.725 62.100 -0.012 0.000 1.140 328 T CB -0.097 68.751 68.868 -0.034 0.000 0.872 328 T HN 0.097 nan 8.240 nan 0.000 0.446 329 S N 2.893 118.541 115.700 -0.087 0.000 2.572 329 S HA 0.240 4.709 4.470 -0.001 0.000 0.279 329 S C -2.020 172.427 174.600 -0.256 0.000 1.341 329 S CA -1.129 56.975 58.200 -0.160 0.000 1.043 329 S CB 0.595 63.712 63.200 -0.139 0.000 0.887 329 S HN 0.279 nan 8.310 nan 0.000 0.516 330 P HA 0.086 nan 4.420 nan 0.000 0.272 330 P C 0.462 177.382 177.300 -0.634 0.000 1.248 330 P CA -0.252 62.448 63.100 -0.667 0.000 0.799 330 P CB 0.524 31.413 31.700 -1.352 0.000 0.997 331 R N -0.425 119.812 120.500 -0.439 0.000 2.148 331 R HA -0.104 4.235 4.340 -0.001 0.000 0.227 331 R C 2.206 178.485 176.300 -0.035 0.000 1.103 331 R CA 1.882 57.899 56.100 -0.139 0.000 0.983 331 R CB -0.546 29.770 30.300 0.026 0.000 0.874 331 R HN 0.664 nan 8.270 nan 0.000 0.451 332 W N 0.539 121.844 121.300 0.009 0.000 2.658 332 W HA 0.097 4.756 4.660 -0.001 0.000 0.263 332 W C 1.347 177.879 176.519 0.022 0.000 1.274 332 W CA -0.080 57.273 57.345 0.013 0.000 1.343 332 W CB -0.241 29.230 29.460 0.017 0.000 1.106 332 W HN -0.119 nan 8.180 nan 0.000 0.615 333 Q N 0.892 120.558 119.800 -0.222 0.000 2.389 333 Q HA 0.036 4.375 4.340 -0.001 0.000 0.204 333 Q C 2.138 178.119 176.000 -0.031 0.000 0.944 333 Q CA 0.685 56.433 55.803 -0.092 0.000 0.908 333 Q CB -0.135 28.484 28.738 -0.198 0.000 1.002 333 Q HN 0.426 nan 8.270 nan 0.000 0.493 334 R N -0.095 120.378 120.500 -0.044 0.000 2.120 334 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 334 R C 2.231 178.546 176.300 0.024 0.000 1.123 334 R CA 1.263 57.362 56.100 -0.001 0.000 0.975 334 R CB -0.453 29.834 30.300 -0.022 0.000 0.866 334 R HN 0.252 nan 8.270 nan 0.000 0.446 335 G N 1.718 110.534 108.800 0.026 0.000 2.402 335 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 335 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 335 G C 1.319 176.241 174.900 0.036 0.000 1.162 335 G CA 0.446 45.564 45.100 0.030 0.000 0.777 335 G HN 0.253 nan 8.290 nan 0.000 0.539 336 K N -0.252 120.174 120.400 0.044 0.000 2.228 336 K HA 0.178 4.498 4.320 -0.001 0.000 0.202 336 K C 2.345 178.969 176.600 0.039 0.000 1.051 336 K CA 0.447 56.760 56.287 0.043 0.000 0.960 336 K CB -0.055 32.478 32.500 0.054 0.000 0.743 336 K HN 0.343 nan 8.250 nan 0.000 0.458 337 I N 0.804 121.401 120.570 0.045 0.000 2.406 337 I HA -0.156 4.013 4.170 -0.001 0.000 0.249 337 I C 2.454 178.602 176.117 0.051 0.000 1.122 337 I CA 0.664 61.998 61.300 0.056 0.000 1.431 337 I CB -0.331 37.717 38.000 0.081 0.000 1.087 337 I HN 0.057 nan 8.210 nan 0.000 0.424 338 A N 1.263 124.115 122.820 0.054 0.000 1.940 338 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 338 A C 2.387 179.981 177.584 0.017 0.000 1.176 338 A CA 1.625 53.689 52.037 0.046 0.000 0.631 338 A CB -0.553 18.478 19.000 0.052 0.000 0.814 338 A HN 0.331 nan 8.150 nan 0.000 0.446 339 R N -0.547 119.963 120.500 0.016 0.000 2.066 339 R HA -0.015 4.324 4.340 -0.001 0.000 0.232 339 R C 2.539 178.835 176.300 -0.006 0.000 1.131 339 R CA 1.256 57.359 56.100 0.005 0.000 0.955 339 R CB -0.520 29.786 30.300 0.010 0.000 0.851 339 R HN 0.483 nan 8.270 nan 0.000 0.432 340 A N 1.221 124.040 122.820 -0.002 0.000 1.908 340 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 340 A C 2.153 179.713 177.584 -0.041 0.000 1.181 340 A CA 1.132 53.161 52.037 -0.012 0.000 0.627 340 A CB -0.579 18.423 19.000 0.003 0.000 0.818 340 A HN 0.275 nan 8.150 nan 0.000 0.445 341 L N -0.946 120.241 121.223 -0.059 0.000 2.027 341 L HA -0.147 4.192 4.340 -0.001 0.000 0.206 341 L C 2.947 179.755 176.870 -0.104 0.000 1.074 341 L CA 1.307 56.068 54.840 -0.132 0.000 0.745 341 L CB -0.424 41.520 42.059 -0.192 0.000 0.898 341 L HN 0.436 nan 8.230 nan 0.000 0.433 342 A N -0.499 122.284 122.820 -0.061 0.000 1.969 342 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 342 A C 2.381 179.941 177.584 -0.041 0.000 1.169 342 A CA 1.469 53.479 52.037 -0.045 0.000 0.635 342 A CB -0.578 18.409 19.000 -0.022 0.000 0.810 342 A HN 0.526 nan 8.150 nan 0.000 0.445 343 A N -0.117 122.681 122.820 -0.037 0.000 1.898 343 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 343 A C 2.040 179.598 177.584 -0.043 0.000 1.181 343 A CA 1.625 53.642 52.037 -0.033 0.000 0.620 343 A CB -0.272 18.713 19.000 -0.026 0.000 0.819 343 A HN 0.329 nan 8.150 nan 0.000 0.442 344 K N -0.200 120.166 120.400 -0.057 0.000 2.228 344 K HA 0.119 4.438 4.320 -0.001 0.000 0.202 344 K C 1.787 178.342 176.600 -0.075 0.000 1.051 344 K CA 0.579 56.825 56.287 -0.068 0.000 0.960 344 K CB -0.493 31.959 32.500 -0.080 0.000 0.743 344 K HN 0.515 nan 8.250 nan 0.000 0.458 345 L N 0.673 121.849 121.223 -0.077 0.000 2.093 345 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 345 L C 2.505 179.346 176.870 -0.048 0.000 1.085 345 L CA 1.031 55.829 54.840 -0.070 0.000 0.755 345 L CB -0.560 41.456 42.059 -0.071 0.000 0.904 345 L HN 0.080 nan 8.230 nan 0.000 0.435 346 A N 0.605 123.401 122.820 -0.041 0.000 1.865 346 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 346 A C 2.186 179.752 177.584 -0.029 0.000 1.191 346 A CA 1.830 53.850 52.037 -0.029 0.000 0.623 346 A CB -0.757 18.228 19.000 -0.025 0.000 0.826 346 A HN 0.351 nan 8.150 nan 0.000 0.444 347 I N -0.164 120.384 120.570 -0.037 0.000 2.163 347 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 347 I C 2.973 179.066 176.117 -0.039 0.000 1.085 347 I CA 1.207 62.484 61.300 -0.039 0.000 1.347 347 I CB -0.455 37.516 38.000 -0.048 0.000 1.044 347 I HN 0.356 nan 8.210 nan 0.000 0.408 348 A N 0.732 123.522 122.820 -0.050 0.000 1.940 348 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 348 A C 2.525 180.094 177.584 -0.025 0.000 1.176 348 A CA 2.006 54.012 52.037 -0.051 0.000 0.631 348 A CB -0.804 18.156 19.000 -0.067 0.000 0.814 348 A HN 0.466 nan 8.150 nan 0.000 0.446 349 A N -0.017 122.791 122.820 -0.020 0.000 1.855 349 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 349 A C 2.220 179.810 177.584 0.011 0.000 1.191 349 A CA 1.510 53.543 52.037 -0.006 0.000 0.613 349 A CB -0.434 18.561 19.000 -0.008 0.000 0.829 349 A HN 0.541 nan 8.150 nan 0.000 0.442 350 R N -0.996 119.509 120.500 0.009 0.000 2.115 350 R HA -0.024 4.315 4.340 -0.001 0.000 0.230 350 R C 1.881 178.213 176.300 0.055 0.000 1.111 350 R CA 1.145 57.261 56.100 0.025 0.000 0.976 350 R CB -0.574 29.729 30.300 0.005 0.000 0.870 350 R HN 0.351 nan 8.270 nan 0.000 0.445 351 V N 1.236 121.172 119.914 0.037 0.000 2.809 351 V HA -0.141 3.978 4.120 -0.001 0.000 0.256 351 V C 0.740 176.902 176.094 0.114 0.000 1.080 351 V CA 1.776 64.116 62.300 0.066 0.000 1.102 351 V CB -0.053 31.778 31.823 0.013 0.000 0.705 351 V HN 0.238 nan 8.190 nan 0.000 0.475 352 D N -0.147 120.295 120.400 0.070 0.000 2.346 352 D HA 0.158 4.797 4.640 -0.001 0.000 0.206 352 D C 2.048 178.379 176.300 0.052 0.000 1.001 352 D CA 1.100 55.134 54.000 0.058 0.000 0.871 352 D CB 0.270 41.088 40.800 0.030 0.000 0.943 352 D HN 0.506 nan 8.370 nan 0.000 0.518 353 A N 0.369 123.230 122.820 0.068 0.000 1.929 353 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 353 A C 1.864 179.501 177.584 0.089 0.000 1.176 353 A CA 0.529 52.602 52.037 0.060 0.000 0.628 353 A CB -0.782 18.252 19.000 0.058 0.000 0.816 353 A HN 0.250 nan 8.150 nan 0.000 0.444 354 F N 0.573 120.518 119.950 -0.007 0.000 2.502 354 F HA 0.115 4.641 4.527 -0.001 0.000 0.298 354 F C 1.123 176.921 175.800 -0.003 0.000 1.111 354 F CA 0.984 58.981 58.000 -0.005 0.000 1.445 354 F CB 0.037 39.034 39.000 -0.004 0.000 1.081 354 F HN 0.233 nan 8.300 nan 0.000 0.558 355 S N 0.049 115.726 115.700 -0.038 0.000 3.884 355 S HA -0.113 4.356 4.470 -0.001 0.000 0.374 355 S C 0.438 175.022 174.600 -0.026 0.000 0.971 355 S CA 0.132 58.275 58.200 -0.095 0.000 1.152 355 S CB -1.809 61.271 63.200 -0.199 0.000 0.877 355 S HN 0.939 nan 8.310 nan 0.000 0.491 356 G N 1.455 110.391 108.800 0.227 0.000 2.509 356 G HA2 0.616 4.575 3.960 -0.001 0.000 0.269 356 G HA3 0.616 4.575 3.960 -0.001 0.000 0.269 356 G C 0.228 175.232 174.900 0.173 0.000 1.416 356 G CA -0.362 44.934 45.100 0.327 0.000 1.052 356 G HN 0.870 nan 8.290 nan 0.000 0.542 357 R N -1.919 118.678 120.500 0.163 0.000 2.983 357 R HA 0.410 4.749 4.340 -0.001 0.000 0.241 357 R C -0.809 175.599 176.300 0.180 0.000 1.202 357 R CA -0.513 55.678 56.100 0.151 0.000 1.080 357 R CB 0.036 30.417 30.300 0.135 0.000 1.019 357 R HN 0.257 nan 8.270 nan 0.000 0.527 358 F N 1.126 121.095 119.950 0.033 0.000 2.388 358 F HA 0.341 4.867 4.527 -0.001 0.000 0.358 358 F C 0.291 176.105 175.800 0.025 0.000 1.122 358 F CA -1.234 56.779 58.000 0.022 0.000 1.056 358 F CB 1.019 40.026 39.000 0.012 0.000 1.155 358 F HN 0.495 nan 8.300 nan 0.000 0.461 359 I N 2.772 123.056 120.570 -0.477 0.000 3.817 359 I HA 0.411 4.580 4.170 -0.001 0.000 0.325 359 I C 1.336 177.145 176.117 -0.514 0.000 1.550 359 I CA -0.033 61.056 61.300 -0.350 0.000 1.100 359 I CB 0.318 38.217 38.000 -0.169 0.000 1.216 359 I HN 0.641 nan 8.210 nan 0.000 0.481 360 G N 1.187 109.317 108.800 -1.117 0.000 2.422 360 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.218 360 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.218 360 G C 0.984 175.722 174.900 -0.270 0.000 1.140 360 G CA 0.874 45.527 45.100 -0.744 0.000 0.775 360 G HN 0.310 nan 8.290 nan 0.000 0.545 361 D N 0.338 120.662 120.400 -0.125 0.000 2.219 361 D HA -0.068 4.571 4.640 -0.001 0.000 0.205 361 D C 2.836 179.146 176.300 0.017 0.000 0.970 361 D CA 0.901 54.946 54.000 0.076 0.000 0.851 361 D CB 0.042 40.966 40.800 0.207 0.000 0.943 361 D HN 0.509 nan 8.370 nan 0.000 0.488 362 Q N -0.453 119.326 119.800 -0.034 0.000 2.259 362 Q HA 0.019 4.358 4.340 -0.001 0.000 0.201 362 Q C 2.097 178.072 176.000 -0.042 0.000 0.938 362 Q CA 0.250 56.037 55.803 -0.026 0.000 0.872 362 Q CB -0.396 28.328 28.738 -0.025 0.000 0.971 362 Q HN 0.224 nan 8.270 nan 0.000 0.494 363 L N 2.234 123.408 121.223 -0.082 0.000 2.046 363 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 363 L C 2.079 178.921 176.870 -0.047 0.000 1.077 363 L CA 1.430 56.224 54.840 -0.077 0.000 0.747 363 L CB -0.652 41.337 42.059 -0.116 0.000 0.896 363 L HN 0.194 nan 8.230 nan 0.000 0.432 364 N N -0.629 118.050 118.700 -0.034 0.000 2.244 364 N HA -0.202 4.537 4.740 -0.001 0.000 0.183 364 N C 1.823 177.347 175.510 0.023 0.000 1.016 364 N CA 0.986 54.042 53.050 0.011 0.000 0.866 364 N CB 0.044 38.553 38.487 0.037 0.000 0.980 364 N HN 0.449 nan 8.380 nan 0.000 0.430 365 E N 0.370 120.578 120.200 0.013 0.000 2.216 365 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 365 E C 1.550 178.156 176.600 0.009 0.000 0.988 365 E CA 0.472 56.881 56.400 0.016 0.000 0.834 365 E CB 0.206 29.915 29.700 0.016 0.000 0.772 365 E HN 0.395 nan 8.360 nan 0.000 0.479 366 Q N -0.098 119.701 119.800 -0.002 0.000 2.172 366 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 366 Q C 2.126 178.126 176.000 0.000 0.000 0.964 366 Q CA 0.655 56.455 55.803 -0.005 0.000 0.855 366 Q CB 0.131 28.858 28.738 -0.017 0.000 0.918 366 Q HN 0.230 nan 8.270 nan 0.000 0.444 367 L N 0.935 122.160 121.223 0.003 0.000 2.131 367 L HA -0.104 4.236 4.340 -0.001 0.000 0.206 367 L C 2.177 179.071 176.870 0.039 0.000 1.087 367 L CA 1.604 56.454 54.840 0.016 0.000 0.767 367 L CB -0.179 41.887 42.059 0.012 0.000 0.917 367 L HN -0.025 nan 8.230 nan 0.000 0.441 368 K N -0.563 119.862 120.400 0.042 0.000 2.057 368 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 368 K C 2.169 178.784 176.600 0.026 0.000 1.049 368 K CA 1.395 57.706 56.287 0.041 0.000 0.931 368 K CB 0.013 32.535 32.500 0.037 0.000 0.714 368 K HN 0.243 nan 8.250 nan 0.000 0.440 369 K N -0.005 120.406 120.400 0.018 0.000 2.097 369 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 369 K C 2.251 178.858 176.600 0.012 0.000 1.049 369 K CA 1.212 57.505 56.287 0.011 0.000 0.933 369 K CB -0.002 32.502 32.500 0.007 0.000 0.717 369 K HN 0.053 nan 8.250 nan 0.000 0.442 370 R N 0.624 121.133 120.500 0.015 0.000 2.127 370 R HA 0.081 4.421 4.340 -0.001 0.000 0.217 370 R C 2.048 178.362 176.300 0.024 0.000 1.074 370 R CA 0.497 56.607 56.100 0.017 0.000 0.991 370 R CB 0.075 30.384 30.300 0.014 0.000 0.895 370 R HN 0.089 nan 8.270 nan 0.000 0.450 371 I N 0.732 121.322 120.570 0.032 0.000 2.315 371 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 371 I C 1.110 177.240 176.117 0.022 0.000 1.117 371 I CA 1.227 62.550 61.300 0.037 0.000 1.404 371 I CB -0.131 37.903 38.000 0.058 0.000 1.071 371 I HN 0.127 nan 8.210 nan 0.000 0.419 372 D N 0.607 121.016 120.400 0.015 0.000 2.224 372 D HA -0.138 4.501 4.640 -0.001 0.000 0.205 372 D C 1.912 178.211 176.300 -0.002 0.000 0.965 372 D CA 0.928 54.931 54.000 0.004 0.000 0.852 372 D CB -0.075 40.726 40.800 0.002 0.000 0.947 372 D HN 0.357 nan 8.370 nan 0.000 0.494 373 E N -0.542 119.660 120.200 0.003 0.000 2.435 373 E HA 0.079 4.429 4.350 -0.001 0.000 0.195 373 E C 1.696 178.301 176.600 0.008 0.000 1.029 373 E CA 0.086 56.486 56.400 0.000 0.000 0.865 373 E CB 0.336 30.038 29.700 0.004 0.000 0.833 373 E HN 0.316 nan 8.360 nan 0.000 0.510 374 I N 0.465 121.046 120.570 0.019 0.000 2.731 374 I HA -0.125 4.044 4.170 -0.001 0.000 0.260 374 I C 2.088 178.230 176.117 0.041 0.000 1.138 374 I CA 0.579 61.901 61.300 0.037 0.000 1.461 374 I CB 0.107 38.132 38.000 0.042 0.000 1.128 374 I HN -0.088 nan 8.210 nan 0.000 0.438 375 K N 0.794 121.207 120.400 0.021 0.000 2.217 375 K HA -0.100 4.220 4.320 -0.001 0.000 0.202 375 K C 1.343 177.940 176.600 -0.006 0.000 1.051 375 K CA 0.980 57.279 56.287 0.021 0.000 0.952 375 K CB 0.055 32.558 32.500 0.005 0.000 0.736 375 K HN 0.327 nan 8.250 nan 0.000 0.453 376 E N 0.322 120.497 120.200 -0.043 0.000 2.465 376 E HA -0.006 4.343 4.350 -0.001 0.000 0.191 376 E C -0.036 176.441 176.600 -0.206 0.000 1.053 376 E CA 0.191 56.519 56.400 -0.120 0.000 0.869 376 E CB 0.412 30.053 29.700 -0.098 0.000 0.977 376 E HN 0.083 nan 8.360 nan 0.000 0.483 377 K N 0.808 121.147 120.400 -0.103 0.000 3.101 377 K HA 0.158 4.478 4.320 -0.001 0.000 0.229 377 K C -0.797 175.856 176.600 0.088 0.000 1.232 377 K CA -0.268 55.983 56.287 -0.060 0.000 1.210 377 K CB -0.140 32.388 32.500 0.046 0.000 1.284 377 K HN -0.043 nan 8.250 nan 0.000 0.448 378 F N 0.000 119.995 119.950 0.075 0.000 2.286 378 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 378 F CA 0.000 58.052 58.000 0.086 0.000 1.383 378 F CB 0.000 39.023 39.000 0.038 0.000 1.145 378 F HN 0.000 nan 8.300 nan 0.000 0.574