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 3mf1_1_A DATA FIRST_RESID 18 DATA SEQUENCE DPLDHLADKL FHSMGSDGVY ARTALYESIV ERLAALITSH REAGTEALRF DATA SEQUENCE PPVMSRAQLE KSGYLKSFPN LLGCVCGLHG TEREINAAVS RFDAGGDWTT DATA SEQUENCE SLSPADLVLS PAACYPVYPI AASRGPLPKG GLRFDVAADC FRREPSKHLD DATA SEQUENCE RLQSFRMREY VCIGTPDDVS DFRERWMVRA QAIARDLGLT FRVDYASDPF DATA SEQUENCE FGRVGQMKAV SQKQQQLKFE LLIPLRSEEQ PTACMSFNYH REHFGTTWGI DATA SEQUENCE QDANGEPAHT GCVAFGMDRL AVAMFHTHGT DLSAWPAKVR DILGL 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.313 176.300 0.021 0.000 2.045 18 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 18 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 19 P HA 0.028 nan 4.420 nan 0.000 0.223 19 P C 0.977 178.405 177.300 0.214 0.000 1.144 19 P CA 0.779 63.931 63.100 0.087 0.000 0.783 19 P CB 0.210 31.936 31.700 0.044 0.000 0.771 20 L N -1.381 119.895 121.223 0.089 0.000 2.477 20 L HA 0.015 4.354 4.340 -0.000 0.000 0.220 20 L C 1.653 178.546 176.870 0.038 0.000 1.106 20 L CA 0.457 55.343 54.840 0.076 0.000 0.851 20 L CB -0.599 41.448 42.059 -0.021 0.000 0.994 20 L HN -0.104 nan 8.230 nan 0.000 0.462 21 D N 0.296 120.746 120.400 0.082 0.000 2.172 21 D HA -0.248 4.392 4.640 -0.000 0.000 0.196 21 D C 1.980 178.295 176.300 0.026 0.000 0.999 21 D CA 1.624 55.654 54.000 0.050 0.000 0.856 21 D CB -0.383 40.460 40.800 0.072 0.000 0.934 21 D HN 0.519 nan 8.370 nan 0.000 0.453 22 H N 0.541 119.629 119.070 0.030 0.000 2.489 22 H HA -0.069 4.487 4.556 -0.000 0.000 0.295 22 H C 2.115 177.447 175.328 0.008 0.000 1.082 22 H CA 0.665 56.727 56.048 0.022 0.000 1.295 22 H CB -0.752 29.032 29.762 0.037 0.000 1.380 22 H HN 0.224 nan 8.280 nan 0.000 0.548 23 L N 0.469 121.336 121.223 -0.593 0.000 2.240 23 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 23 L C 3.145 179.837 176.870 -0.297 0.000 1.106 23 L CA 0.542 55.114 54.840 -0.447 0.000 0.793 23 L CB -0.430 41.399 42.059 -0.383 0.000 0.927 23 L HN 0.310 nan 8.230 nan 0.000 0.446 24 A N 0.647 123.351 122.820 -0.194 0.000 1.927 24 A HA -0.313 4.006 4.320 -0.000 0.000 0.220 24 A C 1.862 179.317 177.584 -0.214 0.000 1.185 24 A CA 2.465 54.413 52.037 -0.148 0.000 0.639 24 A CB -0.657 18.277 19.000 -0.109 0.000 0.820 24 A HN 0.358 nan 8.150 nan 0.000 0.451 25 D N -0.518 119.779 120.400 -0.172 0.000 2.123 25 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 25 D C 1.958 178.119 176.300 -0.232 0.000 0.992 25 D CA 1.339 55.243 54.000 -0.160 0.000 0.833 25 D CB -0.070 40.682 40.800 -0.079 0.000 0.954 25 D HN 0.335 nan 8.370 nan 0.000 0.455 26 K N -0.240 120.005 120.400 -0.259 0.000 2.305 26 K HA 0.120 4.440 4.320 -0.000 0.000 0.199 26 K C 1.992 178.332 176.600 -0.434 0.000 1.047 26 K CA 0.277 56.391 56.287 -0.288 0.000 0.976 26 K CB 0.356 32.709 32.500 -0.244 0.000 0.765 26 K HN 0.269 nan 8.250 nan 0.000 0.474 27 L N -0.996 119.860 121.223 -0.612 0.000 2.388 27 L HA 0.192 4.532 4.340 -0.000 0.000 0.209 27 L C 0.242 176.463 176.870 -1.082 0.000 1.061 27 L CA 0.340 54.606 54.840 -0.956 0.000 0.834 27 L CB 0.130 41.365 42.059 -1.373 0.000 1.029 27 L HN -0.112 nan 8.230 nan 0.000 0.473 28 F N -1.893 117.766 119.950 -0.485 0.000 2.620 28 F HA 0.572 5.098 4.527 -0.000 0.000 0.320 28 F C -0.045 175.453 175.800 -0.504 0.000 1.069 28 F CA -1.023 56.709 58.000 -0.446 0.000 0.953 28 F CB 1.155 39.861 39.000 -0.491 0.000 1.322 28 F HN -0.188 nan 8.300 nan 0.000 0.479 29 H N -0.522 118.641 119.070 0.155 0.000 2.637 29 H HA 0.316 4.871 4.556 -0.000 0.000 0.363 29 H C -0.645 174.770 175.328 0.144 0.000 1.131 29 H CA -0.809 55.297 56.048 0.096 0.000 1.183 29 H CB 2.299 32.106 29.762 0.075 0.000 1.637 29 H HN 0.550 nan 8.280 nan 0.000 0.531 30 S N 1.609 117.457 115.700 0.247 0.000 2.562 30 S HA 0.095 4.564 4.470 -0.000 0.000 0.281 30 S C 0.913 175.626 174.600 0.189 0.000 1.333 30 S CA -0.213 58.127 58.200 0.234 0.000 1.052 30 S CB 0.228 63.523 63.200 0.158 0.000 0.884 30 S HN 0.638 nan 8.310 nan 0.000 0.506 31 M N 3.613 123.309 119.600 0.159 0.000 2.416 31 M HA 0.260 4.740 4.480 -0.000 0.000 0.337 31 M C 1.166 177.500 176.300 0.057 0.000 1.074 31 M CA 0.283 55.635 55.300 0.088 0.000 0.968 31 M CB 0.510 33.146 32.600 0.061 0.000 1.472 31 M HN 1.021 nan 8.290 nan 0.000 0.539 32 G N 1.328 110.169 108.800 0.069 0.000 2.147 32 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.244 32 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.244 32 G C -0.048 174.872 174.900 0.032 0.000 1.005 32 G CA 0.524 45.656 45.100 0.052 0.000 0.713 32 G HN 0.479 nan 8.290 nan 0.000 0.515 33 S N -0.460 115.246 115.700 0.009 0.000 2.562 33 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 33 S C -0.898 173.641 174.600 -0.101 0.000 1.160 33 S CA -0.604 57.578 58.200 -0.029 0.000 0.933 33 S CB 1.113 64.294 63.200 -0.032 0.000 1.100 33 S HN 0.188 nan 8.310 nan 0.000 0.468 34 D N 2.406 122.763 120.400 -0.071 0.000 2.450 34 D HA 0.387 5.027 4.640 -0.000 0.000 0.247 34 D C 1.383 177.526 176.300 -0.261 0.000 1.162 34 D CA 1.952 55.895 54.000 -0.096 0.000 0.879 34 D CB 0.685 41.462 40.800 -0.037 0.000 1.163 34 D HN 1.085 nan 8.370 nan 0.000 0.472 35 G N 1.456 109.951 108.800 -0.510 0.000 2.148 35 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 35 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 35 G C 0.084 174.534 174.900 -0.750 0.000 0.981 35 G CA 0.105 44.848 45.100 -0.596 0.000 0.670 35 G HN 0.494 nan 8.290 nan 0.000 0.528 36 V N 0.981 120.307 119.914 -0.980 0.000 2.357 36 V HA 0.631 4.751 4.120 -0.000 0.000 0.281 36 V C -0.723 174.985 176.094 -0.644 0.000 1.015 36 V CA -0.995 60.965 62.300 -0.566 0.000 0.827 36 V CB 0.607 32.301 31.823 -0.215 0.000 1.018 36 V HN 0.282 nan 8.190 nan 0.000 0.432 37 Y N 1.760 121.977 120.300 -0.137 0.000 2.499 37 Y HA 0.793 5.343 4.550 -0.000 0.000 0.347 37 Y C 0.463 176.374 175.900 0.017 0.000 0.987 37 Y CA -1.258 56.762 58.100 -0.133 0.000 1.044 37 Y CB 1.808 39.991 38.460 -0.461 0.000 1.245 37 Y HN 0.606 nan 8.280 nan 0.000 0.461 38 A N 3.490 126.475 122.820 0.274 0.000 2.409 38 A HA 0.571 4.891 4.320 -0.000 0.000 0.262 38 A C -0.070 177.694 177.584 0.301 0.000 1.113 38 A CA -0.840 51.348 52.037 0.251 0.000 0.790 38 A CB 0.147 19.301 19.000 0.256 0.000 1.046 38 A HN 0.655 nan 8.150 nan 0.000 0.496 39 R N 2.375 123.030 120.500 0.260 0.000 2.297 39 R HA 0.384 4.724 4.340 -0.000 0.000 0.308 39 R C 0.300 176.688 176.300 0.147 0.000 1.029 39 R CA -0.174 56.053 56.100 0.213 0.000 0.929 39 R CB 0.379 30.891 30.300 0.354 0.000 1.046 39 R HN 0.820 nan 8.270 nan 0.000 0.461 40 T N -1.529 113.039 114.554 0.025 0.000 2.788 40 T HA 0.243 4.592 4.350 -0.000 0.000 0.287 40 T C 1.571 176.315 174.700 0.073 0.000 1.007 40 T CA -0.135 61.981 62.100 0.026 0.000 1.005 40 T CB 1.138 69.939 68.868 -0.110 0.000 1.012 40 T HN 0.554 nan 8.240 nan 0.000 0.530 41 A N 0.770 123.624 122.820 0.057 0.000 1.940 41 A HA -0.001 4.318 4.320 -0.000 0.000 0.219 41 A C 2.150 179.761 177.584 0.045 0.000 1.176 41 A CA 1.666 53.735 52.037 0.052 0.000 0.631 41 A CB -1.036 17.984 19.000 0.034 0.000 0.814 41 A HN 0.876 nan 8.150 nan 0.000 0.446 42 L N -1.658 119.577 121.223 0.019 0.000 1.994 42 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 42 L C 2.313 179.261 176.870 0.131 0.000 1.071 42 L CA 2.563 57.420 54.840 0.028 0.000 0.745 42 L CB -0.988 41.041 42.059 -0.050 0.000 0.892 42 L HN 0.490 nan 8.230 nan 0.000 0.431 43 Y N 0.250 120.494 120.300 -0.094 0.000 2.128 43 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 43 Y C 2.631 178.613 175.900 0.137 0.000 1.154 43 Y CA 2.221 60.311 58.100 -0.017 0.000 1.149 43 Y CB -0.178 38.112 38.460 -0.283 0.000 0.976 43 Y HN 0.302 nan 8.280 nan 0.000 0.505 44 E N -0.023 120.286 120.200 0.183 0.000 2.110 44 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 44 E C 2.426 179.045 176.600 0.032 0.000 0.988 44 E CA 1.409 57.874 56.400 0.110 0.000 0.804 44 E CB -0.386 29.399 29.700 0.141 0.000 0.745 44 E HN 0.629 nan 8.360 nan 0.000 0.458 45 S N 0.346 116.066 115.700 0.034 0.000 2.399 45 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 45 S C 1.979 176.561 174.600 -0.030 0.000 1.022 45 S CA 0.800 58.998 58.200 -0.002 0.000 0.983 45 S CB -0.181 63.011 63.200 -0.014 0.000 0.803 45 S HN 0.102 nan 8.310 nan 0.000 0.480 46 I N 1.698 122.253 120.570 -0.024 0.000 2.333 46 I HA -0.005 4.165 4.170 -0.000 0.000 0.246 46 I C 2.567 178.633 176.117 -0.084 0.000 1.106 46 I CA 0.462 61.721 61.300 -0.069 0.000 1.411 46 I CB -1.499 36.429 38.000 -0.121 0.000 1.082 46 I HN 0.214 nan 8.210 nan 0.000 0.420 47 V N 1.109 120.945 119.914 -0.130 0.000 2.287 47 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 47 V C 2.433 178.500 176.094 -0.046 0.000 1.053 47 V CA 1.766 64.005 62.300 -0.101 0.000 1.027 47 V CB -0.769 30.998 31.823 -0.093 0.000 0.646 47 V HN 0.420 nan 8.190 nan 0.000 0.447 48 E N -0.234 119.947 120.200 -0.031 0.000 2.077 48 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 48 E C 2.480 179.064 176.600 -0.026 0.000 0.989 48 E CA 1.148 57.535 56.400 -0.021 0.000 0.800 48 E CB -0.176 29.518 29.700 -0.010 0.000 0.746 48 E HN 0.533 nan 8.360 nan 0.000 0.452 49 R N 0.283 120.766 120.500 -0.029 0.000 2.090 49 R HA -0.033 4.307 4.340 -0.000 0.000 0.228 49 R C 2.406 178.695 176.300 -0.018 0.000 1.110 49 R CA 0.681 56.768 56.100 -0.022 0.000 0.973 49 R CB -0.140 30.145 30.300 -0.024 0.000 0.869 49 R HN 0.157 nan 8.270 nan 0.000 0.440 50 L N 0.011 121.217 121.223 -0.027 0.000 2.056 50 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 50 L C 2.635 179.462 176.870 -0.072 0.000 1.078 50 L CA 1.162 55.978 54.840 -0.039 0.000 0.749 50 L CB -0.522 41.513 42.059 -0.040 0.000 0.901 50 L HN 0.240 nan 8.230 nan 0.000 0.433 51 A N 0.070 122.850 122.820 -0.067 0.000 1.883 51 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 51 A C 2.517 180.064 177.584 -0.063 0.000 1.186 51 A CA 1.861 53.847 52.037 -0.084 0.000 0.624 51 A CB -0.776 18.190 19.000 -0.057 0.000 0.822 51 A HN 0.408 nan 8.150 nan 0.000 0.444 52 A N -0.675 122.125 122.820 -0.033 0.000 1.933 52 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 52 A C 2.144 179.733 177.584 0.008 0.000 1.175 52 A CA 1.732 53.762 52.037 -0.012 0.000 0.628 52 A CB -0.605 18.390 19.000 -0.009 0.000 0.814 52 A HN 0.696 nan 8.150 nan 0.000 0.444 53 L N 0.109 121.339 121.223 0.012 0.000 2.046 53 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 53 L C 2.229 179.178 176.870 0.131 0.000 1.077 53 L CA 1.717 56.598 54.840 0.069 0.000 0.747 53 L CB -0.381 41.711 42.059 0.055 0.000 0.896 53 L HN 0.452 nan 8.230 nan 0.000 0.432 54 I N -1.151 119.409 120.570 -0.015 0.000 2.179 54 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 54 I C 2.232 178.442 176.117 0.156 0.000 1.088 54 I CA 1.713 62.961 61.300 -0.087 0.000 1.357 54 I CB -0.918 36.778 38.000 -0.507 0.000 1.051 54 I HN 0.266 nan 8.210 nan 0.000 0.409 55 T N 0.491 115.099 114.554 0.091 0.000 2.720 55 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 55 T C 2.052 176.833 174.700 0.135 0.000 1.037 55 T CA 1.925 64.106 62.100 0.135 0.000 1.144 55 T CB -0.383 68.516 68.868 0.052 0.000 0.864 55 T HN 0.566 nan 8.240 nan 0.000 0.444 56 S N 1.057 116.805 115.700 0.081 0.000 2.442 56 S HA -0.170 4.300 4.470 -0.000 0.000 0.236 56 S C 1.554 176.085 174.600 -0.116 0.000 1.007 56 S CA 0.911 59.096 58.200 -0.026 0.000 0.965 56 S CB -0.580 62.573 63.200 -0.078 0.000 0.773 56 S HN 0.634 nan 8.310 nan 0.000 0.504 57 H N 0.569 119.714 119.070 0.125 0.000 2.529 57 H HA 0.313 4.869 4.556 -0.000 0.000 0.277 57 H C 0.693 176.129 175.328 0.180 0.000 1.004 57 H CA -0.159 55.981 56.048 0.154 0.000 1.167 57 H CB 0.084 30.003 29.762 0.261 0.000 1.445 57 H HN 0.424 nan 8.280 nan 0.000 0.554 58 R N 2.407 123.028 120.500 0.201 0.000 2.449 58 R HA -0.004 4.336 4.340 -0.000 0.000 0.296 58 R C -0.192 176.117 176.300 0.015 0.000 1.047 58 R CA -0.043 56.081 56.100 0.040 0.000 1.018 58 R CB 0.434 30.823 30.300 0.149 0.000 0.962 58 R HN 0.254 nan 8.270 nan 0.000 0.428 59 E N 2.450 122.649 120.200 -0.000 0.000 2.404 59 E HA 0.105 4.455 4.350 -0.000 0.000 0.261 59 E C -0.157 176.453 176.600 0.017 0.000 1.074 59 E CA -0.109 56.301 56.400 0.017 0.000 0.917 59 E CB 0.708 30.453 29.700 0.075 0.000 0.965 59 E HN 0.720 nan 8.360 nan 0.000 0.433 60 A N 1.497 124.321 122.820 0.005 0.000 2.483 60 A HA 0.383 4.703 4.320 -0.000 0.000 0.238 60 A C 1.147 178.733 177.584 0.003 0.000 1.070 60 A CA 0.486 52.523 52.037 0.001 0.000 0.770 60 A CB -0.310 18.685 19.000 -0.007 0.000 1.008 60 A HN 0.842 nan 8.150 nan 0.000 0.497 61 G N 1.672 110.466 108.800 -0.009 0.000 2.221 61 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 61 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 61 G C 0.229 175.099 174.900 -0.050 0.000 1.041 61 G CA 0.542 45.625 45.100 -0.028 0.000 0.807 61 G HN 1.232 nan 8.290 nan 0.000 0.502 62 T N 0.309 114.849 114.554 -0.024 0.000 2.749 62 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 62 T C 0.106 174.787 174.700 -0.033 0.000 0.970 62 T CA -0.342 61.746 62.100 -0.020 0.000 0.980 62 T CB 1.867 70.779 68.868 0.074 0.000 0.924 62 T HN 0.397 nan 8.240 nan 0.000 0.456 63 E N 2.479 122.598 120.200 -0.135 0.000 2.180 63 E HA 0.461 4.810 4.350 -0.000 0.000 0.283 63 E C -0.368 176.271 176.600 0.066 0.000 1.061 63 E CA -0.663 55.693 56.400 -0.074 0.000 0.861 63 E CB 0.487 30.067 29.700 -0.199 0.000 1.056 63 E HN 0.728 nan 8.360 nan 0.000 0.407 64 A N 6.026 128.875 122.820 0.048 0.000 2.309 64 A HA 0.444 4.764 4.320 -0.000 0.000 0.290 64 A C -0.693 176.870 177.584 -0.035 0.000 1.206 64 A CA -0.406 51.645 52.037 0.023 0.000 0.850 64 A CB 0.204 19.211 19.000 0.011 0.000 1.118 64 A HN 0.675 nan 8.150 nan 0.000 0.523 65 L N 3.209 124.346 121.223 -0.143 0.000 2.386 65 L HA 0.591 4.930 4.340 -0.000 0.000 0.271 65 L C -0.264 176.269 176.870 -0.561 0.000 0.993 65 L CA -0.960 53.685 54.840 -0.326 0.000 0.819 65 L CB 1.951 43.762 42.059 -0.414 0.000 1.294 65 L HN 0.605 nan 8.230 nan 0.000 0.414 66 R N 2.392 122.624 120.500 -0.447 0.000 2.393 66 R HA 0.532 4.872 4.340 -0.000 0.000 0.315 66 R C -1.226 174.907 176.300 -0.278 0.000 0.952 66 R CA -0.603 55.275 56.100 -0.370 0.000 0.842 66 R CB 1.509 31.710 30.300 -0.165 0.000 1.163 66 R HN 0.229 nan 8.270 nan 0.000 0.450 67 F N 3.713 123.624 119.950 -0.064 0.000 2.425 67 F HA 0.481 5.007 4.527 -0.000 0.000 0.331 67 F C -1.228 174.536 175.800 -0.060 0.000 1.085 67 F CA -2.605 55.352 58.000 -0.072 0.000 1.028 67 F CB 0.315 39.260 39.000 -0.093 0.000 1.177 67 F HN 0.312 nan 8.300 nan 0.000 0.487 68 P HA 0.208 nan 4.420 nan 0.000 0.275 68 P C -2.345 174.974 177.300 0.031 0.000 1.266 68 P CA -1.297 61.837 63.100 0.056 0.000 0.793 68 P CB 0.279 31.996 31.700 0.027 0.000 1.074 69 P HA -0.005 nan 4.420 nan 0.000 0.242 69 P C 0.184 177.455 177.300 -0.048 0.000 1.197 69 P CA 0.613 63.699 63.100 -0.025 0.000 0.765 69 P CB -0.105 31.578 31.700 -0.029 0.000 0.936 70 V N -2.891 116.993 119.914 -0.050 0.000 2.960 70 V HA 0.825 4.945 4.120 -0.000 0.000 0.315 70 V C -0.352 175.689 176.094 -0.087 0.000 1.087 70 V CA -1.317 60.940 62.300 -0.072 0.000 0.982 70 V CB 2.061 33.844 31.823 -0.066 0.000 1.039 70 V HN -0.008 nan 8.190 nan 0.000 0.437 71 M N 0.714 120.251 119.600 -0.105 0.000 2.683 71 M HA 0.668 5.148 4.480 -0.000 0.000 0.274 71 M C -0.292 175.948 176.300 -0.100 0.000 1.272 71 M CA -0.521 54.701 55.300 -0.131 0.000 0.833 71 M CB 1.852 34.342 32.600 -0.182 0.000 1.708 71 M HN 0.762 nan 8.290 nan 0.000 0.463 72 S N 0.460 116.105 115.700 -0.092 0.000 2.544 72 S HA 0.117 4.587 4.470 -0.000 0.000 0.290 72 S C 0.946 175.522 174.600 -0.039 0.000 1.276 72 S CA 0.063 58.232 58.200 -0.051 0.000 1.075 72 S CB 0.474 63.655 63.200 -0.033 0.000 0.849 72 S HN 0.879 nan 8.310 nan 0.000 0.494 73 R N 4.330 124.811 120.500 -0.031 0.000 2.075 73 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 73 R C 2.275 178.577 176.300 0.003 0.000 1.126 73 R CA 1.657 57.740 56.100 -0.028 0.000 0.963 73 R CB -0.801 29.481 30.300 -0.031 0.000 0.858 73 R HN 0.799 nan 8.270 nan 0.000 0.435 74 A N 0.728 123.562 122.820 0.024 0.000 1.902 74 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 74 A C 2.068 179.725 177.584 0.122 0.000 1.181 74 A CA 1.542 53.611 52.037 0.054 0.000 0.623 74 A CB -0.513 18.520 19.000 0.055 0.000 0.818 74 A HN 0.525 nan 8.150 nan 0.000 0.443 75 Q N -1.327 118.576 119.800 0.170 0.000 2.084 75 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 75 Q C 2.073 178.248 176.000 0.292 0.000 0.978 75 Q CA 1.434 57.448 55.803 0.350 0.000 0.844 75 Q CB -0.266 28.572 28.738 0.167 0.000 0.898 75 Q HN 0.573 nan 8.270 nan 0.000 0.426 76 L N 1.036 122.312 121.223 0.087 0.000 2.072 76 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 76 L C 1.848 178.749 176.870 0.052 0.000 1.079 76 L CA 1.695 56.524 54.840 -0.018 0.000 0.752 76 L CB -0.181 41.771 42.059 -0.178 0.000 0.906 76 L HN 0.127 nan 8.230 nan 0.000 0.436 77 E N -0.522 119.710 120.200 0.053 0.000 2.058 77 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 77 E C 2.147 178.771 176.600 0.040 0.000 0.997 77 E CA 1.588 58.016 56.400 0.046 0.000 0.801 77 E CB -0.168 29.545 29.700 0.021 0.000 0.746 77 E HN 0.377 nan 8.360 nan 0.000 0.450 78 K N 0.469 120.889 120.400 0.033 0.000 2.147 78 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 78 K C 1.898 178.464 176.600 -0.055 0.000 1.049 78 K CA 1.232 57.472 56.287 -0.079 0.000 0.936 78 K CB 0.073 32.456 32.500 -0.195 0.000 0.722 78 K HN -0.062 nan 8.250 nan 0.000 0.446 79 S N -0.458 115.349 115.700 0.180 0.000 2.555 79 S HA 0.034 4.504 4.470 -0.000 0.000 0.230 79 S C 1.016 175.823 174.600 0.345 0.000 0.978 79 S CA 0.778 59.202 58.200 0.374 0.000 0.934 79 S CB 0.176 63.789 63.200 0.689 0.000 0.766 79 S HN 0.659 nan 8.310 nan 0.000 0.533 80 G N 0.325 109.234 108.800 0.183 0.000 2.143 80 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.248 80 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.248 80 G C 0.458 175.428 174.900 0.118 0.000 0.991 80 G CA 0.424 45.598 45.100 0.123 0.000 0.689 80 G HN 0.560 nan 8.290 nan 0.000 0.522 81 Y N 0.387 120.723 120.300 0.060 0.000 2.256 81 Y HA 0.008 4.558 4.550 -0.000 0.000 0.288 81 Y C 2.637 178.565 175.900 0.047 0.000 1.155 81 Y CA 2.286 60.432 58.100 0.077 0.000 1.203 81 Y CB -0.117 38.319 38.460 -0.040 0.000 0.980 81 Y HN 0.368 nan 8.280 nan 0.000 0.530 82 L N -0.362 120.899 121.223 0.064 0.000 2.141 82 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 82 L C 2.132 178.953 176.870 -0.083 0.000 1.094 82 L CA 0.973 55.806 54.840 -0.011 0.000 0.763 82 L CB -0.401 41.666 42.059 0.013 0.000 0.908 82 L HN 0.042 nan 8.230 nan 0.000 0.437 83 K N -0.540 119.805 120.400 -0.091 0.000 2.288 83 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 83 K C 2.019 178.503 176.600 -0.193 0.000 1.048 83 K CA 0.734 56.952 56.287 -0.116 0.000 0.956 83 K CB -0.003 32.431 32.500 -0.110 0.000 0.746 83 K HN 0.217 nan 8.250 nan 0.000 0.461 84 S N -0.388 115.111 115.700 -0.336 0.000 2.620 84 S HA 0.199 4.668 4.470 -0.000 0.000 0.234 84 S C 0.270 174.300 174.600 -0.949 0.000 1.064 84 S CA 0.017 57.822 58.200 -0.657 0.000 0.920 84 S CB 0.182 62.849 63.200 -0.889 0.000 0.826 84 S HN 0.193 nan 8.310 nan 0.000 0.557 85 F N 1.766 121.488 119.950 -0.379 0.000 2.577 85 F HA 0.412 4.938 4.527 -0.000 0.000 0.342 85 F C -2.211 173.389 175.800 -0.333 0.000 1.479 85 F CA -2.125 55.656 58.000 -0.365 0.000 1.110 85 F CB 0.831 39.546 39.000 -0.475 0.000 1.306 85 F HN 0.053 nan 8.300 nan 0.000 0.554 86 P HA -0.186 nan 4.420 nan 0.000 0.218 86 P C 1.219 178.397 177.300 -0.202 0.000 1.149 86 P CA 1.505 64.500 63.100 -0.174 0.000 0.817 86 P CB 0.194 31.749 31.700 -0.241 0.000 0.785 87 N N 0.632 119.077 118.700 -0.425 0.000 2.381 87 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 87 N C 1.699 177.182 175.510 -0.046 0.000 1.025 87 N CA 1.010 53.864 53.050 -0.327 0.000 0.888 87 N CB -1.173 37.031 38.487 -0.472 0.000 0.965 87 N HN 0.267 nan 8.380 nan 0.000 0.438 88 L N -0.252 121.014 121.223 0.072 0.000 2.477 88 L HA 0.221 4.561 4.340 -0.000 0.000 0.220 88 L C 0.589 177.603 176.870 0.240 0.000 1.106 88 L CA -0.402 54.530 54.840 0.153 0.000 0.851 88 L CB -0.126 42.050 42.059 0.195 0.000 0.994 88 L HN 0.075 nan 8.230 nan 0.000 0.462 89 L N 1.492 122.891 121.223 0.294 0.000 2.462 89 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 89 L C 0.601 177.600 176.870 0.215 0.000 1.166 89 L CA 0.290 55.291 54.840 0.267 0.000 0.880 89 L CB 0.716 42.926 42.059 0.252 0.000 1.142 89 L HN -0.074 nan 8.230 nan 0.000 0.473 90 G N 4.989 113.936 108.800 0.245 0.000 2.377 90 G HA2 0.415 4.375 3.960 -0.000 0.000 0.316 90 G HA3 0.415 4.375 3.960 -0.000 0.000 0.316 90 G C -0.871 173.980 174.900 -0.081 0.000 1.115 90 G CA -0.393 44.741 45.100 0.057 0.000 0.952 90 G HN 0.821 nan 8.290 nan 0.000 0.441 91 C N 3.467 122.718 119.300 -0.081 0.000 2.341 91 C HA 0.625 5.085 4.460 -0.000 0.000 0.338 91 C C 0.469 175.397 174.990 -0.103 0.000 1.257 91 C CA -0.439 58.530 59.018 -0.080 0.000 1.883 91 C CB 0.515 28.224 27.740 -0.051 0.000 2.334 91 C HN 0.545 nan 8.230 nan 0.000 0.524 92 V N 6.001 125.863 119.914 -0.087 0.000 2.488 92 V HA 0.355 4.474 4.120 -0.000 0.000 0.277 92 V C 0.547 176.626 176.094 -0.025 0.000 1.046 92 V CA -0.131 62.130 62.300 -0.066 0.000 0.986 92 V CB 0.148 31.941 31.823 -0.051 0.000 0.989 92 V HN 1.089 nan 8.190 nan 0.000 0.475 93 C N 2.948 122.246 119.300 -0.004 0.000 2.563 93 C HA 1.037 5.497 4.460 -0.000 0.000 0.314 93 C C 0.335 175.393 174.990 0.113 0.000 1.199 93 C CA -0.405 58.631 59.018 0.030 0.000 1.564 93 C CB 0.596 28.323 27.740 -0.021 0.000 2.173 93 C HN 1.066 nan 8.230 nan 0.000 0.485 94 G N 1.341 110.281 108.800 0.233 0.000 2.725 94 G HA2 0.658 4.618 3.960 -0.000 0.000 0.288 94 G HA3 0.658 4.618 3.960 -0.000 0.000 0.288 94 G C -1.486 173.608 174.900 0.323 0.000 1.399 94 G CA -1.057 44.191 45.100 0.246 0.000 0.859 94 G HN 0.905 nan 8.290 nan 0.000 0.479 95 L N 1.715 123.040 121.223 0.171 0.000 2.334 95 L HA 0.313 4.653 4.340 -0.000 0.000 0.286 95 L C 0.610 177.505 176.870 0.042 0.000 1.108 95 L CA -0.443 54.484 54.840 0.145 0.000 0.875 95 L CB 0.276 42.402 42.059 0.112 0.000 1.246 95 L HN 0.642 nan 8.230 nan 0.000 0.439 96 H N 1.873 120.959 119.070 0.027 0.000 2.586 96 H HA 0.145 4.701 4.556 -0.000 0.000 0.273 96 H C 1.212 176.547 175.328 0.012 0.000 0.997 96 H CA 0.029 56.085 56.048 0.013 0.000 1.177 96 H CB 0.943 30.709 29.762 0.007 0.000 1.471 96 H HN 0.738 nan 8.280 nan 0.000 0.538 97 G N 1.063 109.930 108.800 0.111 0.000 2.516 97 G HA2 0.098 4.058 3.960 -0.000 0.000 0.276 97 G HA3 0.098 4.058 3.960 -0.000 0.000 0.276 97 G C 0.469 175.394 174.900 0.040 0.000 1.390 97 G CA -0.207 44.935 45.100 0.070 0.000 1.050 97 G HN 0.239 nan 8.290 nan 0.000 0.519 98 T N -2.777 111.796 114.554 0.031 0.000 2.788 98 T HA 0.191 4.541 4.350 -0.000 0.000 0.287 98 T C 1.201 175.910 174.700 0.015 0.000 1.007 98 T CA 0.378 62.489 62.100 0.019 0.000 1.005 98 T CB 1.597 70.476 68.868 0.018 0.000 1.012 98 T HN 0.640 nan 8.240 nan 0.000 0.530 99 E N 0.236 120.440 120.200 0.007 0.000 2.118 99 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 99 E C 2.307 178.912 176.600 0.009 0.000 0.992 99 E CA 1.050 57.451 56.400 0.002 0.000 0.804 99 E CB -0.050 29.648 29.700 -0.002 0.000 0.741 99 E HN 0.687 nan 8.360 nan 0.000 0.458 100 R N 0.357 120.864 120.500 0.012 0.000 2.073 100 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 100 R C 2.123 178.437 176.300 0.024 0.000 1.134 100 R CA 1.814 57.923 56.100 0.016 0.000 0.952 100 R CB -0.021 30.288 30.300 0.015 0.000 0.850 100 R HN 0.230 nan 8.270 nan 0.000 0.433 101 E N 0.092 120.309 120.200 0.029 0.000 2.077 101 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 101 E C 2.041 178.671 176.600 0.050 0.000 0.989 101 E CA 1.414 57.839 56.400 0.040 0.000 0.800 101 E CB -0.065 29.660 29.700 0.042 0.000 0.746 101 E HN 0.406 nan 8.360 nan 0.000 0.452 102 I N 1.514 122.108 120.570 0.039 0.000 2.202 102 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 102 I C 1.979 178.113 176.117 0.029 0.000 1.091 102 I CA 0.735 62.056 61.300 0.035 0.000 1.368 102 I CB -0.315 37.690 38.000 0.008 0.000 1.058 102 I HN 0.061 nan 8.210 nan 0.000 0.410 103 N N 1.293 120.005 118.700 0.021 0.000 2.104 103 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 103 N C 1.885 177.418 175.510 0.040 0.000 1.024 103 N CA 1.716 54.778 53.050 0.020 0.000 0.853 103 N CB -0.466 38.029 38.487 0.014 0.000 1.008 103 N HN 0.377 nan 8.380 nan 0.000 0.424 104 A N 0.847 123.695 122.820 0.047 0.000 1.902 104 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 104 A C 2.368 180.007 177.584 0.091 0.000 1.181 104 A CA 1.910 53.982 52.037 0.059 0.000 0.623 104 A CB -0.890 18.140 19.000 0.051 0.000 0.818 104 A HN 0.315 nan 8.150 nan 0.000 0.443 105 A N -0.423 122.463 122.820 0.110 0.000 1.865 105 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 105 A C 2.232 179.943 177.584 0.211 0.000 1.191 105 A CA 1.997 54.142 52.037 0.181 0.000 0.623 105 A CB -1.080 18.044 19.000 0.207 0.000 0.826 105 A HN 0.452 nan 8.150 nan 0.000 0.444 106 V N -0.108 119.877 119.914 0.117 0.000 2.343 106 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 106 V C 2.755 178.951 176.094 0.170 0.000 1.051 106 V CA 2.300 64.659 62.300 0.097 0.000 1.036 106 V CB -0.878 30.947 31.823 0.004 0.000 0.654 106 V HN 0.552 nan 8.190 nan 0.000 0.451 107 S N -0.496 115.271 115.700 0.112 0.000 2.382 107 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 107 S C 2.098 176.755 174.600 0.095 0.000 1.027 107 S CA 1.333 59.583 58.200 0.083 0.000 0.991 107 S CB -0.290 62.942 63.200 0.054 0.000 0.823 107 S HN 0.546 nan 8.310 nan 0.000 0.469 108 R N 0.069 120.650 120.500 0.135 0.000 2.081 108 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 108 R C 2.122 178.530 176.300 0.179 0.000 1.131 108 R CA 1.517 57.701 56.100 0.140 0.000 0.960 108 R CB -0.548 29.845 30.300 0.156 0.000 0.856 108 R HN 0.479 nan 8.270 nan 0.000 0.436 109 F N 2.579 122.606 119.950 0.127 0.000 2.134 109 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 109 F C 1.419 177.256 175.800 0.063 0.000 1.097 109 F CA 1.645 59.728 58.000 0.139 0.000 1.264 109 F CB -0.202 38.860 39.000 0.104 0.000 1.001 109 F HN -0.094 nan 8.300 nan 0.000 0.479 110 D N 0.677 120.981 120.400 -0.161 0.000 2.178 110 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 110 D C 1.841 178.031 176.300 -0.184 0.000 0.980 110 D CA 1.444 55.296 54.000 -0.247 0.000 0.842 110 D CB -0.508 40.252 40.800 -0.067 0.000 0.948 110 D HN 0.357 nan 8.370 nan 0.000 0.472 111 A N -0.448 122.319 122.820 -0.088 0.000 2.476 111 A HA 0.501 4.821 4.320 -0.000 0.000 0.263 111 A C 1.601 179.153 177.584 -0.053 0.000 1.342 111 A CA 0.598 52.602 52.037 -0.055 0.000 0.926 111 A CB -0.599 18.392 19.000 -0.014 0.000 1.019 111 A HN 0.196 nan 8.150 nan 0.000 0.515 112 G N -1.521 107.220 108.800 -0.098 0.000 2.155 112 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.257 112 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.257 112 G C 0.773 175.678 174.900 0.008 0.000 0.983 112 G CA 0.596 45.657 45.100 -0.064 0.000 0.676 112 G HN 1.352 nan 8.290 nan 0.000 0.528 113 G N -0.925 107.902 108.800 0.045 0.000 2.532 113 G HA2 0.492 4.451 3.960 -0.000 0.000 0.291 113 G HA3 0.492 4.451 3.960 -0.000 0.000 0.291 113 G C -0.723 174.273 174.900 0.158 0.000 1.349 113 G CA 0.248 45.399 45.100 0.085 0.000 1.038 113 G HN 0.265 nan 8.290 nan 0.000 0.518 114 D N -0.083 120.391 120.400 0.123 0.000 2.412 114 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 114 D C 1.362 177.728 176.300 0.110 0.000 1.093 114 D CA -0.943 53.109 54.000 0.088 0.000 0.850 114 D CB 0.273 41.064 40.800 -0.015 0.000 1.046 114 D HN 0.496 nan 8.370 nan 0.000 0.507 115 W N 3.157 124.519 121.300 0.103 0.000 2.519 115 W HA -0.101 4.559 4.660 -0.000 0.000 0.266 115 W C 1.072 177.603 176.519 0.020 0.000 1.253 115 W CA 1.183 58.565 57.345 0.063 0.000 1.274 115 W CB -1.411 28.076 29.460 0.046 0.000 1.114 115 W HN 0.403 nan 8.180 nan 0.000 0.596 116 T N 0.034 114.094 114.554 -0.824 0.000 2.977 116 T HA -0.242 4.108 4.350 -0.000 0.000 0.271 116 T C 1.789 176.286 174.700 -0.339 0.000 1.105 116 T CA 2.237 63.824 62.100 -0.855 0.000 1.116 116 T CB -1.102 67.219 68.868 -0.912 0.000 0.878 116 T HN 0.275 nan 8.240 nan 0.000 0.509 117 T N -0.496 113.953 114.554 -0.175 0.000 2.929 117 T HA -0.021 4.329 4.350 -0.000 0.000 0.271 117 T C 1.999 176.677 174.700 -0.036 0.000 1.085 117 T CA 1.230 63.280 62.100 -0.083 0.000 1.125 117 T CB -0.715 68.130 68.868 -0.039 0.000 0.874 117 T HN 0.389 nan 8.240 nan 0.000 0.494 118 S N 0.717 116.420 115.700 0.004 0.000 2.593 118 S HA 0.371 4.841 4.470 -0.000 0.000 0.217 118 S C 0.577 175.214 174.600 0.063 0.000 0.966 118 S CA -0.323 57.911 58.200 0.056 0.000 0.914 118 S CB -0.425 62.844 63.200 0.115 0.000 0.776 118 S HN 0.474 nan 8.310 nan 0.000 0.523 119 L N 2.587 123.813 121.223 0.005 0.000 2.439 119 L HA 0.290 4.629 4.340 -0.000 0.000 0.269 119 L C 0.443 177.314 176.870 0.002 0.000 1.179 119 L CA -0.253 54.600 54.840 0.021 0.000 0.828 119 L CB 0.686 42.705 42.059 -0.067 0.000 1.106 119 L HN 0.170 nan 8.230 nan 0.000 0.467 120 S N 2.200 117.907 115.700 0.012 0.000 2.569 120 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 120 S C -2.881 171.622 174.600 -0.163 0.000 1.111 120 S CA -1.613 56.536 58.200 -0.084 0.000 0.887 120 S CB 2.103 65.236 63.200 -0.112 0.000 1.095 120 S HN 0.312 nan 8.310 nan 0.000 0.476 121 P HA 0.335 nan 4.420 nan 0.000 0.269 121 P C -0.199 176.945 177.300 -0.261 0.000 1.209 121 P CA -0.031 62.975 63.100 -0.155 0.000 0.776 121 P CB 0.527 32.162 31.700 -0.109 0.000 0.876 122 A N 2.648 125.391 122.820 -0.128 0.000 2.257 122 A HA 0.254 4.573 4.320 -0.000 0.000 0.290 122 A C 1.065 178.619 177.584 -0.050 0.000 1.201 122 A CA -0.278 51.728 52.037 -0.051 0.000 0.863 122 A CB -0.096 18.961 19.000 0.094 0.000 1.256 122 A HN 0.625 nan 8.150 nan 0.000 0.506 123 D N -0.841 119.555 120.400 -0.007 0.000 2.319 123 D HA 0.154 4.794 4.640 -0.000 0.000 0.230 123 D C -0.106 176.183 176.300 -0.018 0.000 1.094 123 D CA 0.294 54.286 54.000 -0.013 0.000 0.856 123 D CB -0.354 40.449 40.800 0.004 0.000 0.915 123 D HN 0.293 nan 8.370 nan 0.000 0.517 124 L N 0.286 121.494 121.223 -0.024 0.000 2.354 124 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 124 L C -0.221 176.614 176.870 -0.058 0.000 1.008 124 L CA -1.391 53.424 54.840 -0.041 0.000 0.819 124 L CB 2.431 44.468 42.059 -0.035 0.000 1.339 124 L HN -0.137 nan 8.230 nan 0.000 0.420 125 V N -0.496 119.371 119.914 -0.078 0.000 3.074 125 V HA 0.588 4.707 4.120 -0.000 0.000 0.314 125 V C -0.630 175.397 176.094 -0.112 0.000 1.117 125 V CA -1.076 61.166 62.300 -0.096 0.000 1.014 125 V CB 2.018 33.780 31.823 -0.102 0.000 1.057 125 V HN 0.470 nan 8.190 nan 0.000 0.438 126 L N 2.495 123.640 121.223 -0.129 0.000 2.319 126 L HA 0.425 4.765 4.340 -0.000 0.000 0.280 126 L C 1.009 177.830 176.870 -0.081 0.000 1.099 126 L CA 0.700 55.469 54.840 -0.118 0.000 0.828 126 L CB 1.270 43.204 42.059 -0.207 0.000 1.150 126 L HN 0.949 nan 8.230 nan 0.000 0.442 127 S N 5.429 121.079 115.700 -0.084 0.000 2.546 127 S HA 0.133 4.603 4.470 -0.000 0.000 0.290 127 S C -1.434 173.112 174.600 -0.090 0.000 1.262 127 S CA -0.878 57.263 58.200 -0.098 0.000 1.083 127 S CB 0.492 63.651 63.200 -0.069 0.000 0.859 127 S HN 0.498 nan 8.310 nan 0.000 0.495 128 P HA 0.293 nan 4.420 nan 0.000 0.245 128 P C -0.324 177.009 177.300 0.054 0.000 1.203 128 P CA 0.269 63.304 63.100 -0.109 0.000 0.792 128 P CB 0.178 31.600 31.700 -0.463 0.000 0.997 129 A N -0.888 122.019 122.820 0.146 0.000 2.547 129 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 129 A C 0.997 178.631 177.584 0.083 0.000 1.056 129 A CA -0.003 52.111 52.037 0.130 0.000 0.688 129 A CB 0.866 19.939 19.000 0.121 0.000 1.282 129 A HN -0.070 nan 8.150 nan 0.000 0.400 130 A N 0.347 123.186 122.820 0.031 0.000 1.972 130 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 130 A C 2.158 179.796 177.584 0.090 0.000 1.169 130 A CA 2.494 54.578 52.037 0.079 0.000 0.635 130 A CB -1.363 17.671 19.000 0.057 0.000 0.810 130 A HN 2.083 nan 8.150 nan 0.000 0.446 131 C N -2.770 116.491 119.300 -0.066 0.000 2.446 131 C HA 0.028 4.488 4.460 -0.000 0.000 0.279 131 C C 2.277 177.024 174.990 -0.405 0.000 1.366 131 C CA 0.465 59.356 59.018 -0.211 0.000 1.763 131 C CB -1.921 25.684 27.740 -0.225 0.000 1.929 131 C HN 0.571 nan 8.230 nan 0.000 0.509 132 Y N 3.081 123.272 120.300 -0.180 0.000 2.062 132 Y HA -0.151 4.399 4.550 -0.000 0.000 0.273 132 Y C 0.038 175.721 175.900 -0.363 0.000 1.206 132 Y CA 3.061 61.077 58.100 -0.141 0.000 1.125 132 Y CB -2.185 36.252 38.460 -0.039 0.000 0.951 132 Y HN 0.306 nan 8.280 nan 0.000 0.501 133 P HA -0.101 nan 4.420 nan 0.000 0.226 133 P C 1.840 178.689 177.300 -0.752 0.000 1.153 133 P CA 0.971 63.629 63.100 -0.736 0.000 0.777 133 P CB 0.014 30.965 31.700 -1.249 0.000 0.794 134 V N -1.394 118.070 119.914 -0.749 0.000 2.548 134 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 134 V C 1.793 177.391 176.094 -0.827 0.000 1.055 134 V CA 1.722 63.575 62.300 -0.744 0.000 1.065 134 V CB -0.990 30.375 31.823 -0.763 0.000 0.681 134 V HN 0.026 nan 8.190 nan 0.000 0.462 135 Y N 0.931 120.927 120.300 -0.508 0.000 2.145 135 Y HA -0.050 4.500 4.550 -0.000 0.000 0.286 135 Y C 0.200 175.728 175.900 -0.620 0.000 1.145 135 Y CA 1.495 59.322 58.100 -0.457 0.000 1.148 135 Y CB -2.409 35.869 38.460 -0.304 0.000 0.981 135 Y HN 0.385 nan 8.280 nan 0.000 0.507 136 P HA -0.121 nan 4.420 nan 0.000 0.218 136 P C 1.441 178.515 177.300 -0.376 0.000 1.149 136 P CA 1.533 64.118 63.100 -0.859 0.000 0.817 136 P CB -0.091 30.895 31.700 -1.190 0.000 0.785 137 I N -0.323 120.029 120.570 -0.363 0.000 2.179 137 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 137 I C 2.382 178.434 176.117 -0.109 0.000 1.088 137 I CA 1.567 62.738 61.300 -0.215 0.000 1.357 137 I CB -0.806 37.057 38.000 -0.228 0.000 1.051 137 I HN -0.083 nan 8.210 nan 0.000 0.409 138 A N 0.616 123.354 122.820 -0.136 0.000 1.933 138 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 138 A C 2.507 180.148 177.584 0.095 0.000 1.175 138 A CA 1.709 53.783 52.037 0.062 0.000 0.628 138 A CB -0.769 18.297 19.000 0.110 0.000 0.814 138 A HN 0.435 nan 8.150 nan 0.000 0.444 139 A N 0.374 123.236 122.820 0.070 0.000 1.972 139 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 139 A C 2.414 180.057 177.584 0.100 0.000 1.169 139 A CA 2.086 54.199 52.037 0.126 0.000 0.635 139 A CB -0.901 18.220 19.000 0.201 0.000 0.810 139 A HN 1.041 nan 8.150 nan 0.000 0.446 140 S N -0.407 115.327 115.700 0.057 0.000 2.507 140 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 140 S C 1.616 176.251 174.600 0.058 0.000 0.988 140 S CA 0.952 59.183 58.200 0.051 0.000 0.944 140 S CB -0.353 62.859 63.200 0.020 0.000 0.762 140 S HN 0.626 nan 8.310 nan 0.000 0.526 141 R N 1.023 121.566 120.500 0.072 0.000 2.317 141 R HA 0.378 4.718 4.340 -0.000 0.000 0.208 141 R C 1.409 177.753 176.300 0.073 0.000 0.914 141 R CA 0.335 56.480 56.100 0.074 0.000 1.060 141 R CB -0.122 30.235 30.300 0.094 0.000 1.015 141 R HN 0.549 nan 8.270 nan 0.000 0.498 142 G N 1.860 110.707 108.800 0.079 0.000 2.568 142 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.222 142 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.222 142 G C -2.452 172.499 174.900 0.085 0.000 1.321 142 G CA -0.906 44.240 45.100 0.076 0.000 0.893 142 G HN 0.090 nan 8.290 nan 0.000 0.569 143 P HA 0.405 nan 4.420 nan 0.000 0.268 143 P C 0.434 177.782 177.300 0.079 0.000 1.205 143 P CA -0.113 63.034 63.100 0.079 0.000 0.771 143 P CB 0.348 32.087 31.700 0.065 0.000 0.858 144 L N 4.459 125.736 121.223 0.090 0.000 2.461 144 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 144 L C -1.389 175.520 176.870 0.065 0.000 1.197 144 L CA -1.688 53.205 54.840 0.087 0.000 0.836 144 L CB -0.339 41.782 42.059 0.104 0.000 1.105 144 L HN 0.326 nan 8.230 nan 0.000 0.477 145 P HA 0.129 nan 4.420 nan 0.000 0.277 145 P C -1.048 176.275 177.300 0.039 0.000 1.271 145 P CA -0.673 62.450 63.100 0.038 0.000 0.795 145 P CB 0.578 32.293 31.700 0.026 0.000 1.101 146 K N -0.130 120.289 120.400 0.032 0.000 2.448 146 K HA 0.272 4.592 4.320 -0.000 0.000 0.278 146 K C 1.193 177.811 176.600 0.030 0.000 1.009 146 K CA 1.065 57.371 56.287 0.032 0.000 0.995 146 K CB -0.394 32.121 32.500 0.026 0.000 0.917 146 K HN 0.866 nan 8.250 nan 0.000 0.481 147 G N 1.685 110.506 108.800 0.035 0.000 2.241 147 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 147 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 147 G C 0.565 175.489 174.900 0.040 0.000 0.998 147 G CA 0.170 45.291 45.100 0.036 0.000 0.621 147 G HN 1.264 nan 8.290 nan 0.000 0.519 148 G N -0.906 107.919 108.800 0.043 0.000 2.642 148 G HA2 0.066 4.025 3.960 -0.000 0.000 0.231 148 G HA3 0.066 4.025 3.960 -0.000 0.000 0.231 148 G C -0.235 174.678 174.900 0.020 0.000 1.338 148 G CA -0.035 45.095 45.100 0.051 0.000 0.883 148 G HN 1.324 nan 8.290 nan 0.000 0.570 149 L N -0.434 120.803 121.223 0.022 0.000 2.342 149 L HA 0.826 5.166 4.340 -0.000 0.000 0.271 149 L C 0.402 177.203 176.870 -0.115 0.000 1.008 149 L CA -0.896 53.896 54.840 -0.080 0.000 0.818 149 L CB 2.319 44.355 42.059 -0.039 0.000 1.296 149 L HN 0.629 nan 8.230 nan 0.000 0.427 150 R N 1.384 121.717 120.500 -0.277 0.000 2.561 150 R HA 0.669 5.009 4.340 -0.000 0.000 0.297 150 R C -1.614 174.498 176.300 -0.313 0.000 0.969 150 R CA -0.226 55.782 56.100 -0.154 0.000 0.879 150 R CB 1.765 32.064 30.300 -0.002 0.000 1.178 150 R HN 0.273 nan 8.270 nan 0.000 0.445 151 F N 0.454 120.441 119.950 0.061 0.000 2.563 151 F HA 0.317 4.844 4.527 -0.000 0.000 0.316 151 F C -0.151 175.731 175.800 0.137 0.000 1.076 151 F CA -0.863 57.169 58.000 0.054 0.000 0.921 151 F CB 2.009 40.993 39.000 -0.028 0.000 1.209 151 F HN 0.305 nan 8.300 nan 0.000 0.462 152 D N 2.590 123.163 120.400 0.289 0.000 2.440 152 D HA 0.475 5.115 4.640 -0.000 0.000 0.239 152 D C -1.291 174.988 176.300 -0.035 0.000 1.084 152 D CA -0.265 53.837 54.000 0.171 0.000 0.843 152 D CB 1.408 42.352 40.800 0.240 0.000 1.097 152 D HN 0.391 nan 8.370 nan 0.000 0.531 153 V N 0.745 120.579 119.914 -0.133 0.000 3.001 153 V HA 1.055 5.175 4.120 -0.000 0.000 0.314 153 V C -0.734 175.229 176.094 -0.218 0.000 1.099 153 V CA -0.843 61.292 62.300 -0.274 0.000 0.989 153 V CB 1.288 32.975 31.823 -0.227 0.000 1.040 153 V HN 0.742 nan 8.190 nan 0.000 0.434 154 A N 1.792 124.465 122.820 -0.245 0.000 2.594 154 A HA 1.098 5.418 4.320 -0.000 0.000 0.295 154 A C -0.446 177.106 177.584 -0.053 0.000 1.071 154 A CA -0.215 51.750 52.037 -0.121 0.000 0.685 154 A CB 1.629 20.558 19.000 -0.119 0.000 1.285 154 A HN 2.759 nan 8.150 nan 0.000 0.405 155 A N 0.876 123.694 122.820 -0.003 0.000 2.597 155 A HA 0.661 4.980 4.320 -0.000 0.000 0.292 155 A C -1.820 175.742 177.584 -0.036 0.000 1.057 155 A CA -0.597 51.453 52.037 0.021 0.000 0.674 155 A CB 0.861 19.916 19.000 0.093 0.000 1.278 155 A HN 0.727 nan 8.150 nan 0.000 0.416 156 D N 0.929 121.303 120.400 -0.044 0.000 2.316 156 D HA 0.496 5.136 4.640 -0.000 0.000 0.245 156 D C -0.253 175.950 176.300 -0.161 0.000 1.171 156 D CA 0.520 54.466 54.000 -0.090 0.000 0.856 156 D CB 0.600 41.380 40.800 -0.033 0.000 1.090 156 D HN 0.616 nan 8.370 nan 0.000 0.476 157 C N 2.619 121.694 119.300 -0.376 0.000 2.349 157 C HA 0.614 5.074 4.460 -0.000 0.000 0.361 157 C C -0.288 174.441 174.990 -0.435 0.000 1.189 157 C CA -0.829 57.907 59.018 -0.469 0.000 2.155 157 C CB 0.211 27.536 27.740 -0.692 0.000 2.336 157 C HN 0.573 nan 8.230 nan 0.000 0.540 158 F N 2.114 121.861 119.950 -0.338 0.000 2.547 158 F HA 0.633 5.159 4.527 -0.000 0.000 0.316 158 F C -0.265 175.522 175.800 -0.021 0.000 1.121 158 F CA -0.488 57.418 58.000 -0.158 0.000 0.911 158 F CB 0.787 39.723 39.000 -0.107 0.000 1.179 158 F HN 0.495 nan 8.300 nan 0.000 0.443 159 R N 4.721 124.867 120.500 -0.589 0.000 2.538 159 R HA 0.285 4.625 4.340 -0.000 0.000 0.292 159 R C -0.669 175.252 176.300 -0.631 0.000 1.008 159 R CA -1.021 54.889 56.100 -0.316 0.000 0.896 159 R CB 2.196 32.503 30.300 0.011 0.000 1.187 159 R HN 0.722 nan 8.270 nan 0.000 0.440 160 R N 3.099 123.401 120.500 -0.330 0.000 4.154 160 R HA -0.015 4.325 4.340 -0.000 0.000 0.186 160 R C -0.483 175.749 176.300 -0.113 0.000 1.750 160 R CA 0.350 56.345 56.100 -0.176 0.000 1.431 160 R CB 0.004 30.372 30.300 0.114 0.000 1.383 160 R HN 0.635 nan 8.270 nan 0.000 0.788 161 E N 1.695 121.791 120.200 -0.173 0.000 3.374 161 E HA 0.281 4.631 4.350 -0.000 0.000 0.223 161 E C -2.664 173.868 176.600 -0.114 0.000 1.210 161 E CA -2.311 54.024 56.400 -0.108 0.000 0.987 161 E CB 0.974 30.618 29.700 -0.093 0.000 1.322 161 E HN 0.168 nan 8.360 nan 0.000 0.404 162 P HA 0.008 nan 4.420 nan 0.000 0.264 162 P C -0.521 176.724 177.300 -0.092 0.000 1.193 162 P CA 0.279 63.329 63.100 -0.084 0.000 0.763 162 P CB 1.165 32.835 31.700 -0.049 0.000 0.810 163 S N 1.969 117.607 115.700 -0.103 0.000 2.565 163 S HA 0.331 4.801 4.470 -0.000 0.000 0.269 163 S C 0.136 174.687 174.600 -0.080 0.000 1.153 163 S CA -0.782 57.335 58.200 -0.138 0.000 0.835 163 S CB 1.204 64.303 63.200 -0.167 0.000 1.122 163 S HN 0.262 nan 8.310 nan 0.000 0.462 164 K N 0.715 121.051 120.400 -0.107 0.000 2.404 164 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 164 K C -0.144 176.535 176.600 0.132 0.000 1.023 164 K CA 0.109 56.415 56.287 0.032 0.000 1.094 164 K CB -0.069 32.447 32.500 0.026 0.000 0.841 164 K HN 0.610 nan 8.250 nan 0.000 0.523 165 H N 0.727 119.818 119.070 0.036 0.000 2.722 165 H HA 0.079 4.635 4.556 -0.000 0.000 0.328 165 H C 1.161 176.511 175.328 0.036 0.000 1.067 165 H CA -0.558 55.504 56.048 0.023 0.000 1.447 165 H CB 1.044 30.808 29.762 0.003 0.000 1.469 165 H HN -0.031 nan 8.280 nan 0.000 0.544 166 L N 1.911 123.228 121.223 0.156 0.000 2.362 166 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 166 L C 1.338 178.289 176.870 0.135 0.000 1.134 166 L CA 0.822 55.736 54.840 0.122 0.000 0.807 166 L CB -0.263 41.886 42.059 0.149 0.000 0.927 166 L HN 0.752 nan 8.230 nan 0.000 0.447 167 D N -0.503 119.957 120.400 0.100 0.000 2.363 167 D HA -0.041 4.599 4.640 -0.000 0.000 0.214 167 D C 0.827 177.124 176.300 -0.005 0.000 1.093 167 D CA -0.101 53.932 54.000 0.055 0.000 0.837 167 D CB 0.162 40.975 40.800 0.023 0.000 0.948 167 D HN 0.138 nan 8.370 nan 0.000 0.507 168 R N 0.783 121.290 120.500 0.011 0.000 2.487 168 R HA 0.417 4.756 4.340 -0.000 0.000 0.288 168 R C -1.053 175.198 176.300 -0.082 0.000 1.394 168 R CA -0.429 55.632 56.100 -0.064 0.000 1.155 168 R CB 0.448 30.733 30.300 -0.025 0.000 1.156 168 R HN 0.003 nan 8.270 nan 0.000 0.553 169 L N 2.235 123.377 121.223 -0.135 0.000 2.332 169 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 169 L C 1.194 178.017 176.870 -0.078 0.000 1.016 169 L CA -0.777 54.005 54.840 -0.097 0.000 0.809 169 L CB 1.970 44.029 42.059 -0.000 0.000 1.280 169 L HN 0.554 nan 8.230 nan 0.000 0.447 170 Q N -0.313 119.416 119.800 -0.118 0.000 2.259 170 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 170 Q C 0.308 176.211 176.000 -0.162 0.000 0.938 170 Q CA 0.481 56.128 55.803 -0.261 0.000 0.872 170 Q CB 0.773 29.338 28.738 -0.289 0.000 0.971 170 Q HN 0.569 nan 8.270 nan 0.000 0.494 171 S N 0.352 116.080 115.700 0.047 0.000 2.530 171 S HA 0.562 5.032 4.470 -0.000 0.000 0.322 171 S C -1.106 173.587 174.600 0.156 0.000 1.085 171 S CA -0.795 57.461 58.200 0.094 0.000 1.096 171 S CB 0.172 63.444 63.200 0.120 0.000 0.988 171 S HN 0.229 nan 8.310 nan 0.000 0.466 172 F N 1.699 121.665 119.950 0.027 0.000 2.654 172 F HA 0.754 5.280 4.527 -0.000 0.000 0.308 172 F C -0.882 174.958 175.800 0.066 0.000 1.108 172 F CA -1.433 56.599 58.000 0.053 0.000 0.957 172 F CB 0.847 39.866 39.000 0.031 0.000 1.309 172 F HN 0.265 nan 8.300 nan 0.000 0.446 173 R N 2.344 122.950 120.500 0.177 0.000 2.340 173 R HA 0.570 4.910 4.340 -0.000 0.000 0.300 173 R C -0.746 175.648 176.300 0.156 0.000 1.069 173 R CA -0.325 55.830 56.100 0.092 0.000 0.984 173 R CB 1.113 31.485 30.300 0.119 0.000 1.003 173 R HN 0.924 nan 8.270 nan 0.000 0.459 174 M N 2.364 121.999 119.600 0.058 0.000 2.393 174 M HA 0.509 4.989 4.480 -0.000 0.000 0.316 174 M C -1.093 175.231 176.300 0.039 0.000 1.087 174 M CA -1.031 54.328 55.300 0.097 0.000 0.937 174 M CB 1.629 34.279 32.600 0.085 0.000 1.668 174 M HN 0.412 nan 8.290 nan 0.000 0.438 175 R N 3.128 123.660 120.500 0.054 0.000 2.561 175 R HA 0.576 4.915 4.340 -0.000 0.000 0.297 175 R C -1.777 174.535 176.300 0.020 0.000 0.969 175 R CA -0.191 55.904 56.100 -0.010 0.000 0.879 175 R CB 1.595 31.862 30.300 -0.055 0.000 1.178 175 R HN 0.762 nan 8.270 nan 0.000 0.445 176 E N 3.125 123.256 120.200 -0.115 0.000 2.383 176 E HA 0.296 4.646 4.350 -0.000 0.000 0.275 176 E C -1.316 175.139 176.600 -0.241 0.000 0.918 176 E CA -0.951 55.370 56.400 -0.132 0.000 0.764 176 E CB 1.941 31.608 29.700 -0.054 0.000 1.252 176 E HN 0.378 nan 8.360 nan 0.000 0.449 177 Y N 0.264 120.580 120.300 0.026 0.000 2.335 177 Y HA 0.394 4.944 4.550 -0.000 0.000 0.338 177 Y C -0.276 175.776 175.900 0.252 0.000 0.977 177 Y CA -0.823 57.333 58.100 0.093 0.000 1.114 177 Y CB 1.617 40.004 38.460 -0.123 0.000 1.182 177 Y HN 0.189 nan 8.280 nan 0.000 0.463 178 V N 3.080 123.185 119.914 0.317 0.000 2.495 178 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 178 V C -0.552 175.443 176.094 -0.166 0.000 1.031 178 V CA -0.997 61.373 62.300 0.115 0.000 0.871 178 V CB 1.809 33.697 31.823 0.108 0.000 0.988 178 V HN 0.913 nan 8.190 nan 0.000 0.432 179 C N 6.977 125.970 119.300 -0.511 0.000 2.322 179 C HA 0.755 5.215 4.460 -0.000 0.000 0.324 179 C C -0.350 174.606 174.990 -0.056 0.000 1.284 179 C CA -0.416 58.271 59.018 -0.552 0.000 1.606 179 C CB -0.586 26.445 27.740 -1.181 0.000 2.251 179 C HN 0.820 nan 8.230 nan 0.000 0.502 180 I N 6.501 127.116 120.570 0.076 0.000 2.439 180 I HA 0.701 4.871 4.170 -0.000 0.000 0.285 180 I C 0.592 176.801 176.117 0.154 0.000 1.021 180 I CA 0.257 61.678 61.300 0.202 0.000 1.091 180 I CB 1.414 39.596 38.000 0.303 0.000 1.242 180 I HN 0.937 nan 8.210 nan 0.000 0.439 181 G N 3.704 112.609 108.800 0.176 0.000 2.485 181 G HA2 0.268 4.228 3.960 -0.000 0.000 0.182 181 G HA3 0.268 4.228 3.960 -0.000 0.000 0.182 181 G C -0.583 174.418 174.900 0.170 0.000 1.172 181 G CA -0.059 45.129 45.100 0.146 0.000 0.996 181 G HN 0.510 nan 8.290 nan 0.000 0.496 182 T N -0.397 114.224 114.554 0.112 0.000 2.828 182 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 182 T C -1.534 173.194 174.700 0.047 0.000 1.019 182 T CA -0.656 61.484 62.100 0.067 0.000 1.031 182 T CB 1.793 70.679 68.868 0.030 0.000 1.001 182 T HN 0.140 nan 8.240 nan 0.000 0.531 183 P HA -0.069 nan 4.420 nan 0.000 0.218 183 P C 1.036 178.321 177.300 -0.025 0.000 1.148 183 P CA 0.929 63.976 63.100 -0.089 0.000 0.822 183 P CB 0.031 31.572 31.700 -0.265 0.000 0.784 184 D N -0.683 119.707 120.400 -0.017 0.000 2.097 184 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 184 D C 1.541 177.854 176.300 0.023 0.000 0.984 184 D CA 1.094 55.093 54.000 -0.001 0.000 0.826 184 D CB -0.667 40.136 40.800 0.006 0.000 0.973 184 D HN 0.134 nan 8.370 nan 0.000 0.460 185 D N 0.496 120.923 120.400 0.044 0.000 2.106 185 D HA -0.124 4.516 4.640 -0.000 0.000 0.191 185 D C 2.347 178.707 176.300 0.100 0.000 0.997 185 D CA 0.677 54.720 54.000 0.073 0.000 0.834 185 D CB -0.395 40.448 40.800 0.070 0.000 0.956 185 D HN 0.070 nan 8.370 nan 0.000 0.448 186 V N 0.541 120.499 119.914 0.074 0.000 2.295 186 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 186 V C 2.617 178.725 176.094 0.022 0.000 1.049 186 V CA 1.790 64.129 62.300 0.064 0.000 1.024 186 V CB -0.605 31.280 31.823 0.103 0.000 0.648 186 V HN 0.156 nan 8.190 nan 0.000 0.447 187 S N -0.435 115.197 115.700 -0.114 0.000 2.368 187 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 187 S C 1.750 176.351 174.600 0.001 0.000 1.030 187 S CA 1.709 59.827 58.200 -0.137 0.000 0.999 187 S CB -0.424 62.690 63.200 -0.144 0.000 0.844 187 S HN 0.654 nan 8.310 nan 0.000 0.459 188 D N 0.417 120.845 120.400 0.047 0.000 2.117 188 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 188 D C 1.547 177.915 176.300 0.114 0.000 0.987 188 D CA 0.915 54.950 54.000 0.057 0.000 0.829 188 D CB -0.548 40.288 40.800 0.059 0.000 0.961 188 D HN 0.496 nan 8.370 nan 0.000 0.460 189 F N 1.511 121.494 119.950 0.055 0.000 2.095 189 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 189 F C 2.467 178.402 175.800 0.226 0.000 1.104 189 F CA 1.582 59.681 58.000 0.164 0.000 1.232 189 F CB -0.001 39.116 39.000 0.194 0.000 0.987 189 F HN -0.214 nan 8.300 nan 0.000 0.475 190 R N 0.297 120.971 120.500 0.290 0.000 2.081 190 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 190 R C 2.218 178.516 176.300 -0.003 0.000 1.131 190 R CA 1.994 58.200 56.100 0.177 0.000 0.960 190 R CB -0.278 30.144 30.300 0.203 0.000 0.856 190 R HN 0.431 nan 8.270 nan 0.000 0.436 191 E N -0.421 119.747 120.200 -0.053 0.000 2.051 191 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 191 E C 2.147 178.640 176.600 -0.178 0.000 0.991 191 E CA 1.085 57.401 56.400 -0.141 0.000 0.799 191 E CB -0.094 29.543 29.700 -0.106 0.000 0.748 191 E HN 0.230 nan 8.360 nan 0.000 0.449 192 R N -0.032 120.365 120.500 -0.172 0.000 2.096 192 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 192 R C 1.866 177.916 176.300 -0.416 0.000 1.139 192 R CA 1.856 57.785 56.100 -0.285 0.000 0.952 192 R CB -0.215 29.908 30.300 -0.294 0.000 0.854 192 R HN 0.258 nan 8.270 nan 0.000 0.436 193 W N -0.334 120.807 121.300 -0.264 0.000 2.467 193 W HA -0.010 4.650 4.660 -0.000 0.000 0.275 193 W C 2.145 178.554 176.519 -0.183 0.000 1.239 193 W CA 0.597 57.821 57.345 -0.201 0.000 1.266 193 W CB -0.009 29.288 29.460 -0.271 0.000 1.112 193 W HN 0.116 nan 8.180 nan 0.000 0.576 194 M N -0.802 118.665 119.600 -0.222 0.000 2.254 194 M HA -0.174 4.306 4.480 -0.000 0.000 0.265 194 M C 1.750 177.835 176.300 -0.357 0.000 1.066 194 M CA 1.064 55.993 55.300 -0.618 0.000 1.123 194 M CB -0.316 31.806 32.600 -0.796 0.000 1.388 194 M HN -0.179 nan 8.290 nan 0.000 0.425 195 V N -0.422 119.339 119.914 -0.255 0.000 2.283 195 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 195 V C 2.264 178.264 176.094 -0.157 0.000 1.039 195 V CA 1.736 63.921 62.300 -0.191 0.000 1.016 195 V CB -0.619 31.092 31.823 -0.186 0.000 0.650 195 V HN 0.417 nan 8.190 nan 0.000 0.449 196 R N 0.003 120.378 120.500 -0.208 0.000 2.083 196 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 196 R C 2.302 178.577 176.300 -0.041 0.000 1.137 196 R CA 1.709 57.680 56.100 -0.216 0.000 0.951 196 R CB -0.498 29.461 30.300 -0.569 0.000 0.851 196 R HN 0.516 nan 8.270 nan 0.000 0.434 197 A N 0.363 123.274 122.820 0.153 0.000 1.972 197 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 197 A C 1.984 179.548 177.584 -0.033 0.000 1.169 197 A CA 1.307 53.490 52.037 0.244 0.000 0.635 197 A CB -0.349 18.945 19.000 0.490 0.000 0.810 197 A HN 0.453 nan 8.150 nan 0.000 0.446 198 Q N -0.809 118.918 119.800 -0.123 0.000 2.083 198 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 198 Q C 2.428 178.377 176.000 -0.085 0.000 0.969 198 Q CA 1.184 56.846 55.803 -0.234 0.000 0.838 198 Q CB -0.336 28.414 28.738 0.020 0.000 0.900 198 Q HN 0.683 nan 8.270 nan 0.000 0.436 199 A N 0.823 123.620 122.820 -0.039 0.000 1.933 199 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 199 A C 2.004 179.568 177.584 -0.033 0.000 1.175 199 A CA 1.055 53.086 52.037 -0.010 0.000 0.628 199 A CB -0.557 18.423 19.000 -0.033 0.000 0.814 199 A HN 0.288 nan 8.150 nan 0.000 0.444 200 I N -0.273 120.240 120.570 -0.096 0.000 2.142 200 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 200 I C 2.961 179.045 176.117 -0.055 0.000 1.078 200 I CA 1.148 62.387 61.300 -0.102 0.000 1.343 200 I CB -0.328 37.596 38.000 -0.127 0.000 1.046 200 I HN 0.339 nan 8.210 nan 0.000 0.405 201 A N 0.363 123.102 122.820 -0.135 0.000 1.972 201 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 201 A C 2.412 180.042 177.584 0.077 0.000 1.169 201 A CA 1.494 53.444 52.037 -0.145 0.000 0.635 201 A CB -0.591 18.066 19.000 -0.572 0.000 0.810 201 A HN 0.309 nan 8.150 nan 0.000 0.446 202 R N -0.414 120.185 120.500 0.164 0.000 2.066 202 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 202 R C 1.417 177.789 176.300 0.121 0.000 1.131 202 R CA 1.627 57.872 56.100 0.242 0.000 0.955 202 R CB -0.270 30.161 30.300 0.219 0.000 0.851 202 R HN 0.423 nan 8.270 nan 0.000 0.432 203 D N 0.436 120.881 120.400 0.075 0.000 2.221 203 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 203 D C 1.581 177.907 176.300 0.043 0.000 0.982 203 D CA 1.016 55.048 54.000 0.053 0.000 0.857 203 D CB 0.026 40.857 40.800 0.052 0.000 0.934 203 D HN 0.277 nan 8.370 nan 0.000 0.475 204 L N -0.696 120.556 121.223 0.049 0.000 2.599 204 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 204 L C 1.405 178.337 176.870 0.105 0.000 1.141 204 L CA 0.307 55.173 54.840 0.043 0.000 0.877 204 L CB -0.078 42.002 42.059 0.035 0.000 1.009 204 L HN 0.089 nan 8.230 nan 0.000 0.447 205 G N 0.760 109.631 108.800 0.117 0.000 2.160 205 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 205 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 205 G C 0.093 175.064 174.900 0.119 0.000 1.008 205 G CA -0.054 45.145 45.100 0.166 0.000 0.724 205 G HN 0.244 nan 8.290 nan 0.000 0.514 206 L N 0.587 121.887 121.223 0.127 0.000 2.334 206 L HA 0.529 4.869 4.340 -0.000 0.000 0.277 206 L C 0.760 177.765 176.870 0.225 0.000 1.075 206 L CA -0.631 54.279 54.840 0.116 0.000 0.804 206 L CB 1.488 43.621 42.059 0.125 0.000 1.174 206 L HN 0.087 nan 8.230 nan 0.000 0.438 207 T N 3.369 118.001 114.554 0.131 0.000 2.806 207 T HA 0.600 4.949 4.350 -0.000 0.000 0.290 207 T C -0.537 174.265 174.700 0.171 0.000 0.966 207 T CA -0.133 62.002 62.100 0.059 0.000 1.060 207 T CB 0.382 69.246 68.868 -0.007 0.000 0.927 207 T HN 0.412 nan 8.240 nan 0.000 0.485 208 F N 0.656 120.614 119.950 0.012 0.000 2.779 208 F HA 0.830 5.357 4.527 -0.000 0.000 0.316 208 F C -1.149 174.663 175.800 0.021 0.000 1.164 208 F CA -1.737 56.278 58.000 0.025 0.000 0.924 208 F CB 1.516 40.541 39.000 0.041 0.000 1.348 208 F HN 0.560 nan 8.300 nan 0.000 0.467 209 R N 0.615 121.269 120.500 0.257 0.000 2.626 209 R HA 0.795 5.135 4.340 -0.000 0.000 0.274 209 R C -2.537 173.922 176.300 0.266 0.000 1.031 209 R CA -1.102 55.099 56.100 0.169 0.000 0.898 209 R CB 1.955 32.290 30.300 0.059 0.000 1.222 209 R HN 0.595 nan 8.270 nan 0.000 0.455 210 V N 2.390 122.427 119.914 0.204 0.000 2.370 210 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 210 V C -0.584 175.581 176.094 0.117 0.000 1.029 210 V CA -0.221 62.177 62.300 0.163 0.000 0.870 210 V CB 1.265 33.107 31.823 0.031 0.000 0.984 210 V HN 0.761 nan 8.190 nan 0.000 0.451 211 D N 2.291 122.803 120.400 0.187 0.000 2.547 211 D HA 0.399 5.039 4.640 -0.000 0.000 0.231 211 D C -0.868 175.527 176.300 0.159 0.000 1.099 211 D CA -0.524 53.548 54.000 0.121 0.000 0.901 211 D CB 1.808 42.680 40.800 0.120 0.000 1.478 211 D HN 0.348 nan 8.370 nan 0.000 0.471 212 Y N 0.310 120.670 120.300 0.099 0.000 2.702 212 Y HA 0.391 4.941 4.550 -0.000 0.000 0.336 212 Y C 0.944 176.780 175.900 -0.106 0.000 1.235 212 Y CA 0.101 58.045 58.100 -0.260 0.000 1.492 212 Y CB 0.410 38.755 38.460 -0.191 0.000 1.308 212 Y HN 0.303 nan 8.280 nan 0.000 0.589 213 A N 1.414 124.238 122.820 0.007 0.000 2.564 213 A HA 0.893 5.213 4.320 -0.000 0.000 0.288 213 A C -0.921 176.691 177.584 0.047 0.000 1.164 213 A CA -0.429 51.639 52.037 0.051 0.000 0.712 213 A CB 1.414 20.456 19.000 0.070 0.000 1.303 213 A HN 0.785 nan 8.150 nan 0.000 0.418 214 S N 0.249 115.984 115.700 0.057 0.000 2.546 214 S HA 0.623 5.093 4.470 -0.000 0.000 0.274 214 S C -1.440 173.161 174.600 0.002 0.000 1.121 214 S CA -0.848 57.397 58.200 0.076 0.000 0.887 214 S CB 1.519 64.795 63.200 0.126 0.000 1.094 214 S HN 0.565 nan 8.310 nan 0.000 0.474 215 D N 2.661 122.991 120.400 -0.116 0.000 2.382 215 D HA 0.275 4.914 4.640 -0.000 0.000 0.240 215 D C -2.097 174.071 176.300 -0.221 0.000 1.146 215 D CA -1.045 52.792 54.000 -0.273 0.000 0.897 215 D CB 0.697 41.207 40.800 -0.483 0.000 1.197 215 D HN 0.386 nan 8.370 nan 0.000 0.432 216 P HA 0.151 nan 4.420 nan 0.000 0.225 216 P C -0.467 177.013 177.300 0.299 0.000 1.813 216 P CA -0.421 62.742 63.100 0.106 0.000 1.013 216 P CB -0.778 30.961 31.700 0.065 0.000 1.961 217 F N 1.376 121.481 119.950 0.258 0.000 2.607 217 F HA 0.048 4.575 4.527 -0.000 0.000 0.374 217 F C 1.348 177.169 175.800 0.035 0.000 1.104 217 F CA 0.103 58.079 58.000 -0.040 0.000 1.296 217 F CB -0.135 38.776 39.000 -0.149 0.000 1.085 217 F HN 0.142 nan 8.300 nan 0.000 0.584 218 F N 2.731 122.705 119.950 0.041 0.000 2.471 218 F HA 0.478 5.005 4.527 -0.000 0.000 0.353 218 F C 0.847 176.650 175.800 0.005 0.000 1.113 218 F CA 0.549 58.566 58.000 0.028 0.000 1.262 218 F CB 0.111 39.109 39.000 -0.003 0.000 1.146 218 F HN 0.777 nan 8.300 nan 0.000 0.578 219 G N 4.787 113.008 108.800 -0.965 0.000 2.752 219 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.234 219 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.234 219 G C 0.585 175.294 174.900 -0.318 0.000 1.367 219 G CA 0.002 44.644 45.100 -0.763 0.000 0.879 219 G HN 0.801 nan 8.290 nan 0.000 0.563 220 R N -0.738 119.620 120.500 -0.237 0.000 2.096 220 R HA -0.025 4.315 4.340 -0.000 0.000 0.240 220 R C 2.906 179.137 176.300 -0.116 0.000 1.139 220 R CA 1.885 57.899 56.100 -0.143 0.000 0.952 220 R CB -1.291 28.940 30.300 -0.114 0.000 0.854 220 R HN 0.912 nan 8.270 nan 0.000 0.436 221 V N 0.220 120.062 119.914 -0.119 0.000 2.407 221 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 221 V C 1.995 178.007 176.094 -0.135 0.000 1.055 221 V CA 2.252 64.479 62.300 -0.121 0.000 1.049 221 V CB -0.830 30.920 31.823 -0.122 0.000 0.662 221 V HN 0.513 nan 8.190 nan 0.000 0.455 222 G N -1.124 107.613 108.800 -0.105 0.000 2.469 222 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.220 222 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.220 222 G C 1.460 176.380 174.900 0.032 0.000 1.136 222 G CA 1.116 46.208 45.100 -0.013 0.000 0.759 222 G HN 0.547 nan 8.290 nan 0.000 0.562 223 Q N -0.073 119.716 119.800 -0.017 0.000 2.119 223 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 223 Q C 2.541 178.531 176.000 -0.017 0.000 0.972 223 Q CA 1.293 57.095 55.803 -0.002 0.000 0.847 223 Q CB -0.299 28.423 28.738 -0.027 0.000 0.903 223 Q HN 0.546 nan 8.270 nan 0.000 0.433 224 M N -0.577 118.986 119.600 -0.062 0.000 2.156 224 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 224 M C 1.900 178.130 176.300 -0.117 0.000 1.067 224 M CA 1.455 56.706 55.300 -0.081 0.000 1.131 224 M CB -0.058 32.484 32.600 -0.097 0.000 1.368 224 M HN 0.044 nan 8.290 nan 0.000 0.416 225 K N 0.275 120.551 120.400 -0.208 0.000 2.097 225 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 225 K C 2.054 178.532 176.600 -0.203 0.000 1.049 225 K CA 1.429 57.466 56.287 -0.418 0.000 0.933 225 K CB -0.254 31.679 32.500 -0.945 0.000 0.717 225 K HN 0.284 nan 8.250 nan 0.000 0.442 226 A N 0.919 123.803 122.820 0.107 0.000 1.873 226 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 226 A C 2.378 180.036 177.584 0.123 0.000 1.186 226 A CA 1.263 53.476 52.037 0.293 0.000 0.616 226 A CB -0.683 18.478 19.000 0.269 0.000 0.823 226 A HN 0.063 nan 8.150 nan 0.000 0.442 227 V N -0.206 119.735 119.914 0.046 0.000 2.343 227 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 227 V C 2.886 178.976 176.094 -0.007 0.000 1.051 227 V CA 2.401 64.707 62.300 0.010 0.000 1.036 227 V CB -0.561 31.257 31.823 -0.010 0.000 0.654 227 V HN 0.697 nan 8.190 nan 0.000 0.451 228 S N -1.153 114.532 115.700 -0.025 0.000 2.368 228 S HA -0.295 4.175 4.470 -0.000 0.000 0.225 228 S C 2.080 176.673 174.600 -0.012 0.000 1.030 228 S CA 2.164 60.340 58.200 -0.040 0.000 0.999 228 S CB -0.261 62.890 63.200 -0.081 0.000 0.844 228 S HN 0.684 nan 8.310 nan 0.000 0.459 229 Q N 0.302 120.121 119.800 0.032 0.000 2.050 229 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 229 Q C 2.142 178.178 176.000 0.059 0.000 0.980 229 Q CA 1.796 57.654 55.803 0.093 0.000 0.840 229 Q CB -0.216 28.678 28.738 0.260 0.000 0.898 229 Q HN 0.490 nan 8.270 nan 0.000 0.424 230 K N 0.335 120.761 120.400 0.043 0.000 2.032 230 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 230 K C 2.166 178.721 176.600 -0.076 0.000 1.048 230 K CA 1.756 58.038 56.287 -0.010 0.000 0.927 230 K CB -0.226 32.273 32.500 -0.001 0.000 0.712 230 K HN 0.152 nan 8.250 nan 0.000 0.441 231 Q N 0.690 120.450 119.800 -0.066 0.000 2.124 231 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 231 Q C 1.796 177.765 176.000 -0.052 0.000 0.977 231 Q CA 1.793 57.544 55.803 -0.087 0.000 0.850 231 Q CB -0.008 28.695 28.738 -0.059 0.000 0.901 231 Q HN 0.546 nan 8.270 nan 0.000 0.429 232 Q N -0.108 119.688 119.800 -0.008 0.000 2.488 232 Q HA -0.055 4.284 4.340 -0.000 0.000 0.211 232 Q C -0.112 175.939 176.000 0.085 0.000 0.967 232 Q CA 0.243 56.070 55.803 0.039 0.000 0.926 232 Q CB 0.226 28.988 28.738 0.040 0.000 0.992 232 Q HN 0.365 nan 8.270 nan 0.000 0.506 233 Q N -0.862 118.961 119.800 0.038 0.000 2.481 233 Q HA -0.229 4.111 4.340 -0.000 0.000 0.272 233 Q C 0.404 176.470 176.000 0.110 0.000 1.157 233 Q CA 0.216 56.035 55.803 0.026 0.000 0.935 233 Q CB -1.798 27.066 28.738 0.210 0.000 1.338 233 Q HN 0.463 nan 8.270 nan 0.000 0.494 234 L N -0.574 120.728 121.223 0.131 0.000 2.478 234 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 234 L C 0.968 177.980 176.870 0.237 0.000 1.140 234 L CA 0.995 55.971 54.840 0.227 0.000 0.842 234 L CB 0.052 42.206 42.059 0.157 0.000 0.953 234 L HN 0.110 nan 8.230 nan 0.000 0.452 235 K N 0.036 120.500 120.400 0.106 0.000 2.535 235 K HA 0.420 4.740 4.320 -0.000 0.000 0.250 235 K C -1.627 174.957 176.600 -0.027 0.000 0.948 235 K CA -0.495 55.873 56.287 0.135 0.000 0.796 235 K CB 1.692 34.270 32.500 0.129 0.000 1.216 235 K HN -0.271 nan 8.250 nan 0.000 0.432 236 F N 1.610 121.726 119.950 0.277 0.000 2.538 236 F HA 0.451 4.978 4.527 -0.000 0.000 0.325 236 F C 0.053 176.068 175.800 0.359 0.000 1.066 236 F CA -0.560 57.611 58.000 0.286 0.000 0.946 236 F CB 2.188 41.328 39.000 0.234 0.000 1.199 236 F HN 0.412 nan 8.300 nan 0.000 0.473 237 E N 1.665 122.143 120.200 0.463 0.000 2.317 237 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 237 E C -1.604 175.208 176.600 0.352 0.000 0.885 237 E CA -1.073 55.505 56.400 0.296 0.000 0.760 237 E CB 3.157 32.943 29.700 0.143 0.000 1.227 237 E HN 0.449 nan 8.360 nan 0.000 0.434 238 L N 3.900 125.297 121.223 0.289 0.000 2.255 238 L HA 0.375 4.715 4.340 -0.000 0.000 0.289 238 L C -1.537 175.428 176.870 0.157 0.000 1.046 238 L CA -0.320 54.668 54.840 0.247 0.000 0.816 238 L CB 0.183 42.351 42.059 0.181 0.000 1.197 238 L HN 0.397 nan 8.230 nan 0.000 0.427 239 L N 6.350 127.683 121.223 0.184 0.000 2.295 239 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 239 L C -0.479 176.485 176.870 0.157 0.000 1.035 239 L CA -0.255 54.666 54.840 0.136 0.000 0.806 239 L CB 1.575 43.702 42.059 0.114 0.000 1.214 239 L HN 0.509 nan 8.230 nan 0.000 0.426 240 I N 4.200 124.838 120.570 0.112 0.000 2.436 240 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 240 I C -2.309 173.845 176.117 0.063 0.000 1.010 240 I CA -2.131 59.237 61.300 0.112 0.000 1.098 240 I CB 2.183 40.247 38.000 0.107 0.000 1.266 240 I HN 0.319 nan 8.210 nan 0.000 0.434 241 P HA 0.163 nan 4.420 nan 0.000 0.270 241 P C 0.243 177.549 177.300 0.009 0.000 1.242 241 P CA 0.109 63.228 63.100 0.032 0.000 0.768 241 P CB 0.583 32.307 31.700 0.041 0.000 0.820 242 L N 2.542 123.715 121.223 -0.085 0.000 2.575 242 L HA 0.261 4.601 4.340 -0.000 0.000 0.228 242 L C 1.986 178.655 176.870 -0.335 0.000 1.075 242 L CA 0.545 55.194 54.840 -0.319 0.000 0.867 242 L CB 0.064 41.955 42.059 -0.280 0.000 1.097 242 L HN 0.296 nan 8.230 nan 0.000 0.485 243 R N -0.730 119.690 120.500 -0.134 0.000 2.320 243 R HA 0.207 4.547 4.340 -0.000 0.000 0.193 243 R C 0.166 176.457 176.300 -0.015 0.000 0.885 243 R CA 0.644 56.698 56.100 -0.076 0.000 1.085 243 R CB 1.032 31.276 30.300 -0.094 0.000 1.253 243 R HN 0.272 nan 8.270 nan 0.000 0.636 244 S N -1.054 114.641 115.700 -0.009 0.000 2.611 244 S HA 0.235 4.705 4.470 -0.000 0.000 0.268 244 S C -0.041 174.566 174.600 0.012 0.000 1.156 244 S CA -0.958 57.247 58.200 0.008 0.000 0.817 244 S CB 1.773 64.975 63.200 0.004 0.000 1.122 244 S HN 0.009 nan 8.310 nan 0.000 0.466 245 E N 0.416 120.625 120.200 0.015 0.000 2.285 245 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 245 E C 1.028 177.639 176.600 0.019 0.000 0.997 245 E CA 0.908 57.318 56.400 0.017 0.000 0.845 245 E CB -0.065 29.642 29.700 0.012 0.000 0.782 245 E HN 0.645 nan 8.360 nan 0.000 0.491 246 E N 0.944 121.153 120.200 0.015 0.000 2.051 246 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 246 E C 0.493 177.104 176.600 0.019 0.000 0.991 246 E CA 1.083 57.493 56.400 0.017 0.000 0.799 246 E CB 0.064 29.772 29.700 0.013 0.000 0.748 246 E HN 0.112 nan 8.360 nan 0.000 0.449 247 Q N 0.409 120.217 119.800 0.013 0.000 2.965 247 Q HA 0.246 4.586 4.340 -0.000 0.000 0.288 247 Q C -2.429 173.575 176.000 0.006 0.000 0.974 247 Q CA -1.668 54.142 55.803 0.011 0.000 0.849 247 Q CB 1.659 30.400 28.738 0.006 0.000 1.280 247 Q HN 0.120 nan 8.270 nan 0.000 0.441 248 P HA 0.147 nan 4.420 nan 0.000 0.276 248 P C -0.472 176.837 177.300 0.015 0.000 1.261 248 P CA -0.333 62.779 63.100 0.019 0.000 0.800 248 P CB 1.019 32.744 31.700 0.043 0.000 1.066 249 T N 0.392 114.953 114.554 0.011 0.000 2.767 249 T HA 0.507 4.856 4.350 -0.000 0.000 0.284 249 T C 0.056 174.766 174.700 0.017 0.000 0.973 249 T CA -0.281 61.821 62.100 0.002 0.000 0.996 249 T CB 0.663 69.523 68.868 -0.014 0.000 0.927 249 T HN 0.448 nan 8.240 nan 0.000 0.456 250 A N 1.958 124.780 122.820 0.003 0.000 2.410 250 A HA 0.309 4.629 4.320 -0.000 0.000 0.292 250 A C 1.177 178.747 177.584 -0.023 0.000 1.232 250 A CA -0.598 51.440 52.037 0.002 0.000 0.893 250 A CB -0.644 18.349 19.000 -0.012 0.000 1.131 250 A HN 1.085 nan 8.150 nan 0.000 0.530 251 C N 2.039 121.335 119.300 -0.007 0.000 2.912 251 C HA 0.426 4.885 4.460 -0.000 0.000 0.274 251 C C 0.725 175.687 174.990 -0.046 0.000 1.248 251 C CA 0.088 59.102 59.018 -0.007 0.000 1.694 251 C CB -1.672 26.086 27.740 0.030 0.000 2.024 251 C HN 0.792 nan 8.230 nan 0.000 0.605 252 M N -0.031 119.492 119.600 -0.128 0.000 2.569 252 M HA 0.404 4.884 4.480 -0.000 0.000 0.279 252 M C -0.858 175.160 176.300 -0.471 0.000 1.253 252 M CA 0.087 55.174 55.300 -0.355 0.000 0.867 252 M CB 2.323 34.653 32.600 -0.451 0.000 1.727 252 M HN 0.082 nan 8.290 nan 0.000 0.467 253 S N 0.610 115.883 115.700 -0.712 0.000 2.569 253 S HA 0.873 5.342 4.470 -0.000 0.000 0.280 253 S C -1.459 172.621 174.600 -0.866 0.000 1.111 253 S CA -0.747 57.116 58.200 -0.562 0.000 0.887 253 S CB 1.386 64.465 63.200 -0.202 0.000 1.095 253 S HN 0.511 nan 8.310 nan 0.000 0.476 254 F N 1.679 121.684 119.950 0.092 0.000 2.513 254 F HA 0.475 5.002 4.527 -0.000 0.000 0.358 254 F C 0.036 175.973 175.800 0.228 0.000 1.118 254 F CA -0.819 57.266 58.000 0.141 0.000 1.037 254 F CB 1.311 40.403 39.000 0.154 0.000 1.276 254 F HN 0.501 nan 8.300 nan 0.000 0.446 255 N N 2.160 121.038 118.700 0.298 0.000 2.372 255 N HA 0.182 4.922 4.740 -0.000 0.000 0.291 255 N C -1.699 173.934 175.510 0.206 0.000 1.024 255 N CA -0.569 52.656 53.050 0.290 0.000 0.873 255 N CB 2.453 41.145 38.487 0.341 0.000 1.206 255 N HN 0.447 nan 8.380 nan 0.000 0.486 256 Y N 1.672 122.029 120.300 0.096 0.000 2.334 256 Y HA 0.260 4.810 4.550 -0.000 0.000 0.336 256 Y C 0.439 176.381 175.900 0.071 0.000 0.960 256 Y CA -1.052 57.062 58.100 0.023 0.000 1.164 256 Y CB 0.231 38.789 38.460 0.163 0.000 1.155 256 Y HN 0.568 nan 8.280 nan 0.000 0.478 257 H N 4.657 123.851 119.070 0.207 0.000 2.539 257 H HA 0.314 4.870 4.556 -0.000 0.000 0.269 257 H C 0.880 176.057 175.328 -0.252 0.000 0.980 257 H CA 0.271 56.342 56.048 0.037 0.000 1.152 257 H CB 0.381 30.313 29.762 0.283 0.000 1.407 257 H HN 0.636 nan 8.280 nan 0.000 0.564 258 R N 0.405 120.523 120.500 -0.637 0.000 3.910 258 R HA -0.217 4.123 4.340 -0.000 0.000 0.415 258 R C 1.034 176.857 176.300 -0.795 0.000 0.241 258 R CA 1.634 57.242 56.100 -0.820 0.000 1.327 258 R CB -0.890 29.074 30.300 -0.559 0.000 1.012 258 R HN 0.482 nan 8.270 nan 0.000 0.557 259 E N 1.830 121.608 120.200 -0.704 0.000 2.465 259 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 259 E C 1.211 177.712 176.600 -0.166 0.000 1.028 259 E CA 0.895 57.064 56.400 -0.385 0.000 0.899 259 E CB -0.162 29.390 29.700 -0.247 0.000 1.032 259 E HN 0.682 nan 8.360 nan 0.000 0.468 260 H N 1.077 119.995 119.070 -0.254 0.000 2.265 260 H HA -0.192 4.364 4.556 -0.000 0.000 0.293 260 H C 0.921 176.029 175.328 -0.366 0.000 1.089 260 H CA 2.844 58.684 56.048 -0.347 0.000 1.244 260 H CB -0.350 29.122 29.762 -0.483 0.000 1.355 260 H HN 0.177 nan 8.280 nan 0.000 0.485 261 F N -0.237 119.558 119.950 -0.259 0.000 2.293 261 F HA 0.104 4.631 4.527 -0.000 0.000 0.297 261 F C 2.843 178.633 175.800 -0.017 0.000 1.089 261 F CA 0.997 58.857 58.000 -0.232 0.000 1.377 261 F CB -0.779 37.907 39.000 -0.523 0.000 1.051 261 F HN 0.344 nan 8.300 nan 0.000 0.511 262 G N -0.687 108.201 108.800 0.147 0.000 2.418 262 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 262 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 262 G C 1.743 176.687 174.900 0.074 0.000 1.158 262 G CA 1.566 46.760 45.100 0.156 0.000 0.771 262 G HN 0.285 nan 8.290 nan 0.000 0.545 263 T N 0.815 115.346 114.554 -0.039 0.000 2.770 263 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 263 T C 2.697 177.295 174.700 -0.170 0.000 1.039 263 T CA 1.728 63.773 62.100 -0.091 0.000 1.142 263 T CB -0.535 68.260 68.868 -0.122 0.000 0.868 263 T HN 0.275 nan 8.240 nan 0.000 0.435 264 T N 0.480 114.840 114.554 -0.323 0.000 2.665 264 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 264 T C 1.292 175.613 174.700 -0.631 0.000 1.035 264 T CA 1.370 63.132 62.100 -0.564 0.000 1.151 264 T CB -0.379 68.013 68.868 -0.794 0.000 0.862 264 T HN 0.589 nan 8.240 nan 0.000 0.438 265 W N 0.518 121.820 121.300 0.004 0.000 3.278 265 W HA 0.462 5.122 4.660 -0.000 0.000 0.308 265 W C 1.444 177.991 176.519 0.047 0.000 1.253 265 W CA -0.166 57.209 57.345 0.050 0.000 1.759 265 W CB -0.024 29.501 29.460 0.109 0.000 1.093 265 W HN 0.360 nan 8.180 nan 0.000 0.648 266 G N 1.843 110.732 108.800 0.148 0.000 2.272 266 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 266 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 266 G C -0.161 174.833 174.900 0.157 0.000 1.067 266 G CA -0.372 44.798 45.100 0.118 0.000 0.902 266 G HN 0.248 nan 8.290 nan 0.000 0.500 267 I N 0.389 121.073 120.570 0.191 0.000 2.379 267 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 267 I C 0.830 177.039 176.117 0.153 0.000 1.063 267 I CA 0.001 61.416 61.300 0.191 0.000 1.351 267 I CB 0.924 39.067 38.000 0.238 0.000 1.410 267 I HN 0.155 nan 8.210 nan 0.000 0.505 268 Q N 5.457 125.335 119.800 0.131 0.000 2.278 268 Q HA 0.185 4.525 4.340 -0.000 0.000 0.257 268 Q C -0.554 175.514 176.000 0.113 0.000 0.928 268 Q CA -0.843 55.027 55.803 0.111 0.000 0.932 268 Q CB 2.038 30.829 28.738 0.089 0.000 1.221 268 Q HN 0.647 nan 8.270 nan 0.000 0.434 269 D N 0.901 121.370 120.400 0.114 0.000 2.414 269 D HA 0.095 4.735 4.640 -0.000 0.000 0.259 269 D C 0.747 177.095 176.300 0.080 0.000 1.269 269 D CA -0.153 53.910 54.000 0.105 0.000 1.028 269 D CB 0.488 41.355 40.800 0.111 0.000 1.093 269 D HN 0.449 nan 8.370 nan 0.000 0.545 270 A N -0.290 122.571 122.820 0.068 0.000 2.070 270 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 270 A C 1.525 179.137 177.584 0.047 0.000 1.159 270 A CA 1.204 53.274 52.037 0.054 0.000 0.656 270 A CB -1.030 17.997 19.000 0.046 0.000 0.800 270 A HN 0.683 nan 8.150 nan 0.000 0.453 271 N N -0.952 117.778 118.700 0.049 0.000 2.314 271 N HA 0.283 5.023 4.740 -0.000 0.000 0.200 271 N C 0.940 176.478 175.510 0.047 0.000 1.135 271 N CA 0.265 53.340 53.050 0.043 0.000 0.835 271 N CB 0.194 38.705 38.487 0.039 0.000 0.989 271 N HN 0.548 nan 8.380 nan 0.000 0.478 272 G N 0.912 109.744 108.800 0.053 0.000 2.166 272 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 272 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 272 G C -0.038 174.899 174.900 0.061 0.000 0.986 272 G CA 0.250 45.383 45.100 0.055 0.000 0.683 272 G HN 0.294 nan 8.290 nan 0.000 0.527 273 E N 0.584 120.826 120.200 0.070 0.000 2.283 273 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 273 E C -2.400 174.265 176.600 0.110 0.000 1.031 273 E CA -1.999 54.450 56.400 0.082 0.000 0.868 273 E CB 0.964 30.711 29.700 0.080 0.000 1.094 273 E HN 0.074 nan 8.360 nan 0.000 0.401 274 P HA 0.011 nan 4.420 nan 0.000 0.267 274 P C -0.826 176.600 177.300 0.209 0.000 1.209 274 P CA 0.141 63.321 63.100 0.133 0.000 0.763 274 P CB 0.363 32.120 31.700 0.097 0.000 0.816 275 A N 4.281 127.224 122.820 0.205 0.000 2.498 275 A HA 0.086 4.406 4.320 -0.000 0.000 0.239 275 A C 0.162 177.937 177.584 0.318 0.000 1.068 275 A CA 0.133 52.326 52.037 0.261 0.000 0.766 275 A CB -0.352 18.787 19.000 0.231 0.000 1.003 275 A HN 0.577 nan 8.150 nan 0.000 0.497 276 H N 0.300 119.487 119.070 0.196 0.000 2.481 276 H HA 0.504 5.060 4.556 -0.000 0.000 0.339 276 H C 0.280 175.782 175.328 0.291 0.000 1.131 276 H CA 0.625 56.826 56.048 0.255 0.000 1.301 276 H CB 1.550 31.506 29.762 0.323 0.000 1.476 276 H HN 0.844 nan 8.280 nan 0.000 0.529 277 T N 0.151 114.941 114.554 0.393 0.000 2.906 277 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 277 T C -0.068 174.775 174.700 0.238 0.000 1.061 277 T CA -0.938 61.398 62.100 0.393 0.000 1.000 277 T CB 2.297 71.476 68.868 0.518 0.000 1.103 277 T HN 0.725 nan 8.240 nan 0.000 0.486 278 G N -0.419 108.425 108.800 0.072 0.000 2.704 278 G HA2 0.663 4.623 3.960 -0.000 0.000 0.293 278 G HA3 0.663 4.623 3.960 -0.000 0.000 0.293 278 G C -0.804 174.142 174.900 0.076 0.000 1.421 278 G CA -0.432 44.585 45.100 -0.139 0.000 0.870 278 G HN 1.684 nan 8.290 nan 0.000 0.492 279 C N -0.841 118.568 119.300 0.181 0.000 2.985 279 C HA 0.827 5.287 4.460 -0.000 0.000 0.314 279 C C -0.706 174.428 174.990 0.240 0.000 1.215 279 C CA -0.954 58.251 59.018 0.311 0.000 1.414 279 C CB 1.057 28.987 27.740 0.317 0.000 1.842 279 C HN 0.682 nan 8.230 nan 0.000 0.477 280 V N 2.745 122.738 119.914 0.132 0.000 2.334 280 V HA 0.727 4.847 4.120 -0.000 0.000 0.281 280 V C 0.633 176.437 176.094 -0.483 0.000 1.016 280 V CA 0.162 62.318 62.300 -0.240 0.000 0.832 280 V CB 1.039 32.667 31.823 -0.325 0.000 0.999 280 V HN 1.337 nan 8.190 nan 0.000 0.439 281 A N 5.569 128.045 122.820 -0.573 0.000 2.318 281 A HA 0.899 5.219 4.320 -0.000 0.000 0.324 281 A C -0.985 176.239 177.584 -0.600 0.000 1.170 281 A CA -0.360 51.415 52.037 -0.436 0.000 0.810 281 A CB 0.566 19.452 19.000 -0.190 0.000 1.198 281 A HN 0.635 nan 8.150 nan 0.000 0.484 282 F N 1.487 121.337 119.950 -0.167 0.000 2.426 282 F HA 0.504 5.031 4.527 -0.000 0.000 0.348 282 F C 1.151 176.923 175.800 -0.047 0.000 1.124 282 F CA -0.487 57.438 58.000 -0.124 0.000 1.008 282 F CB 2.097 41.020 39.000 -0.129 0.000 1.139 282 F HN 0.646 nan 8.300 nan 0.000 0.452 283 G N 4.710 113.582 108.800 0.119 0.000 2.621 283 G HA2 0.202 4.162 3.960 -0.000 0.000 0.306 283 G HA3 0.202 4.162 3.960 -0.000 0.000 0.306 283 G C 0.988 175.982 174.900 0.155 0.000 0.893 283 G CA -0.445 44.731 45.100 0.128 0.000 1.486 283 G HN 0.520 nan 8.290 nan 0.000 0.477 284 M N 1.271 120.978 119.600 0.177 0.000 2.106 284 M HA -0.089 4.391 4.480 -0.000 0.000 0.259 284 M C 1.796 178.195 176.300 0.166 0.000 1.068 284 M CA 1.288 56.672 55.300 0.140 0.000 1.100 284 M CB -0.608 32.059 32.600 0.113 0.000 1.351 284 M HN 0.416 nan 8.290 nan 0.000 0.404 285 D N -0.644 119.908 120.400 0.253 0.000 2.149 285 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 285 D C 2.237 178.724 176.300 0.311 0.000 0.972 285 D CA 0.871 55.092 54.000 0.369 0.000 0.835 285 D CB -0.062 41.000 40.800 0.437 0.000 0.966 285 D HN 0.391 nan 8.370 nan 0.000 0.476 286 R N 0.272 120.883 120.500 0.185 0.000 2.092 286 R HA 0.021 4.360 4.340 -0.000 0.000 0.231 286 R C 2.566 178.945 176.300 0.132 0.000 1.119 286 R CA 0.424 56.603 56.100 0.131 0.000 0.970 286 R CB -0.134 30.192 30.300 0.043 0.000 0.864 286 R HN 0.165 nan 8.270 nan 0.000 0.440 287 L N -0.111 121.182 121.223 0.117 0.000 2.056 287 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 287 L C 2.621 179.542 176.870 0.084 0.000 1.078 287 L CA 1.191 56.084 54.840 0.088 0.000 0.749 287 L CB -0.500 41.606 42.059 0.079 0.000 0.901 287 L HN 0.242 nan 8.230 nan 0.000 0.433 288 A N -0.408 122.473 122.820 0.102 0.000 1.873 288 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 288 A C 2.321 180.091 177.584 0.310 0.000 1.186 288 A CA 1.682 53.767 52.037 0.080 0.000 0.616 288 A CB -0.825 18.091 19.000 -0.140 0.000 0.823 288 A HN 0.174 nan 8.150 nan 0.000 0.442 289 V N -0.066 120.093 119.914 0.410 0.000 2.343 289 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 289 V C 3.053 179.325 176.094 0.297 0.000 1.051 289 V CA 1.913 64.475 62.300 0.435 0.000 1.036 289 V CB -1.187 30.862 31.823 0.377 0.000 0.654 289 V HN 0.622 nan 8.190 nan 0.000 0.451 290 A N -0.575 122.355 122.820 0.183 0.000 1.902 290 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 290 A C 2.230 179.845 177.584 0.052 0.000 1.181 290 A CA 2.019 54.127 52.037 0.118 0.000 0.623 290 A CB -0.460 18.583 19.000 0.072 0.000 0.818 290 A HN 0.401 nan 8.150 nan 0.000 0.443 291 M N -1.411 118.182 119.600 -0.011 0.000 2.086 291 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 291 M C 2.019 178.189 176.300 -0.217 0.000 1.067 291 M CA 1.444 56.624 55.300 -0.202 0.000 1.116 291 M CB -1.553 30.902 32.600 -0.242 0.000 1.348 291 M HN 0.451 nan 8.290 nan 0.000 0.407 292 F N -0.853 119.198 119.950 0.168 0.000 2.186 292 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 292 F C 2.641 178.521 175.800 0.135 0.000 1.090 292 F CA 1.642 59.785 58.000 0.238 0.000 1.307 292 F CB -1.148 37.992 39.000 0.234 0.000 1.019 292 F HN 0.322 nan 8.300 nan 0.000 0.489 293 H N -0.337 118.848 119.070 0.192 0.000 2.357 293 H HA -0.106 4.449 4.556 -0.000 0.000 0.301 293 H C 2.047 177.379 175.328 0.007 0.000 1.082 293 H CA 2.329 58.451 56.048 0.124 0.000 1.342 293 H CB -0.332 29.488 29.762 0.096 0.000 1.389 293 H HN 0.074 nan 8.280 nan 0.000 0.511 294 T N -0.974 113.450 114.554 -0.218 0.000 2.770 294 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 294 T C 1.059 175.411 174.700 -0.580 0.000 1.039 294 T CA 1.803 63.601 62.100 -0.503 0.000 1.142 294 T CB -0.216 68.229 68.868 -0.704 0.000 0.868 294 T HN 0.638 nan 8.240 nan 0.000 0.435 295 H N -0.191 118.674 119.070 -0.342 0.000 2.652 295 H HA 0.504 5.060 4.556 -0.000 0.000 0.274 295 H C 1.176 176.475 175.328 -0.049 0.000 1.021 295 H CA -0.013 55.760 56.048 -0.459 0.000 1.187 295 H CB 0.444 29.387 29.762 -1.365 0.000 1.505 295 H HN 0.517 nan 8.280 nan 0.000 0.530 296 G N 0.601 109.544 108.800 0.240 0.000 2.795 296 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.664 296 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.664 296 G C 0.962 176.280 174.900 0.698 0.000 1.381 296 G CA -0.049 45.291 45.100 0.399 0.000 0.853 296 G HN 0.375 nan 8.290 nan 0.000 0.545 297 T N -2.709 112.133 114.554 0.479 0.000 3.129 297 T HA 0.256 4.606 4.350 -0.000 0.000 0.251 297 T C 0.625 175.481 174.700 0.260 0.000 1.117 297 T CA 1.304 63.653 62.100 0.414 0.000 1.034 297 T CB 0.269 69.210 68.868 0.121 0.000 0.968 297 T HN 0.713 nan 8.240 nan 0.000 0.526 298 D N 1.102 121.647 120.400 0.241 0.000 2.428 298 D HA 0.263 4.902 4.640 -0.000 0.000 0.221 298 D C 1.177 177.458 176.300 -0.032 0.000 1.123 298 D CA -0.722 53.333 54.000 0.092 0.000 0.869 298 D CB 0.486 41.350 40.800 0.106 0.000 1.032 298 D HN 0.168 nan 8.370 nan 0.000 0.506 299 L N 2.531 123.565 121.223 -0.316 0.000 2.131 299 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 299 L C 2.352 179.030 176.870 -0.319 0.000 1.092 299 L CA 1.184 55.589 54.840 -0.725 0.000 0.759 299 L CB -0.627 41.031 42.059 -0.667 0.000 0.903 299 L HN 0.407 nan 8.230 nan 0.000 0.435 300 S N 0.226 115.849 115.700 -0.128 0.000 2.419 300 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 300 S C 1.861 176.482 174.600 0.036 0.000 1.016 300 S CA 0.814 58.990 58.200 -0.039 0.000 0.974 300 S CB -0.230 62.956 63.200 -0.023 0.000 0.786 300 S HN 0.362 nan 8.310 nan 0.000 0.492 301 A N -0.403 122.477 122.820 0.100 0.000 2.275 301 A HA 0.352 4.672 4.320 -0.000 0.000 0.212 301 A C 0.142 177.891 177.584 0.274 0.000 1.201 301 A CA -0.623 51.512 52.037 0.164 0.000 0.843 301 A CB -0.406 18.692 19.000 0.164 0.000 0.873 301 A HN 0.542 nan 8.150 nan 0.000 0.492 302 W N 0.953 122.233 121.300 -0.033 0.000 2.158 302 W HA 0.392 5.051 4.660 -0.000 0.000 0.339 302 W C -2.374 174.072 176.519 -0.122 0.000 1.294 302 W CA -2.080 55.199 57.345 -0.109 0.000 1.231 302 W CB -0.316 29.037 29.460 -0.178 0.000 1.143 302 W HN 0.045 nan 8.180 nan 0.000 0.571 303 P HA 0.017 nan 4.420 nan 0.000 0.266 303 P C 0.423 177.726 177.300 0.005 0.000 1.195 303 P CA 0.513 63.602 63.100 -0.018 0.000 0.768 303 P CB 0.541 32.199 31.700 -0.070 0.000 0.838 304 A N 4.037 126.866 122.820 0.015 0.000 1.917 304 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 304 A C 1.854 179.444 177.584 0.010 0.000 1.182 304 A CA 1.903 53.949 52.037 0.016 0.000 0.633 304 A CB -0.993 18.015 19.000 0.013 0.000 0.819 304 A HN 0.546 nan 8.150 nan 0.000 0.448 305 K N -0.619 119.782 120.400 0.002 0.000 2.057 305 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 305 K C 1.837 178.436 176.600 -0.001 0.000 1.049 305 K CA 1.459 57.748 56.287 0.002 0.000 0.931 305 K CB -0.388 32.113 32.500 0.003 0.000 0.714 305 K HN 0.307 nan 8.250 nan 0.000 0.440 306 V N 1.319 121.217 119.914 -0.027 0.000 2.307 306 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 306 V C 2.191 178.307 176.094 0.037 0.000 1.045 306 V CA 1.644 63.918 62.300 -0.043 0.000 1.024 306 V CB -0.462 31.220 31.823 -0.234 0.000 0.651 306 V HN 0.259 nan 8.190 nan 0.000 0.449 307 R N 0.009 120.545 120.500 0.061 0.000 2.105 307 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 307 R C 2.120 178.436 176.300 0.027 0.000 1.135 307 R CA 1.891 58.029 56.100 0.063 0.000 0.967 307 R CB -0.464 29.864 30.300 0.046 0.000 0.861 307 R HN 0.594 nan 8.270 nan 0.000 0.442 308 D N 1.016 121.428 120.400 0.020 0.000 2.084 308 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 308 D C 1.851 178.161 176.300 0.016 0.000 0.985 308 D CA 1.267 55.275 54.000 0.012 0.000 0.826 308 D CB -0.011 40.794 40.800 0.009 0.000 0.978 308 D HN 0.277 nan 8.370 nan 0.000 0.456 309 I N -1.473 119.112 120.570 0.024 0.000 2.361 309 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 309 I C 1.851 177.989 176.117 0.035 0.000 1.133 309 I CA 1.262 62.582 61.300 0.034 0.000 1.413 309 I CB -0.407 37.621 38.000 0.047 0.000 1.073 309 I HN -0.011 nan 8.210 nan 0.000 0.424 310 L N 1.513 122.757 121.223 0.036 0.000 2.591 310 L HA 0.331 4.671 4.340 -0.000 0.000 0.228 310 L C 1.485 178.359 176.870 0.006 0.000 1.133 310 L CA 0.484 55.342 54.840 0.030 0.000 0.880 310 L CB -0.615 41.477 42.059 0.055 0.000 1.033 310 L HN 0.614 nan 8.230 nan 0.000 0.450 311 G N 1.145 109.947 108.800 0.003 0.000 2.295 311 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 311 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 311 G C -0.015 174.872 174.900 -0.021 0.000 1.055 311 G CA 0.097 45.192 45.100 -0.009 0.000 0.922 311 G HN 0.226 nan 8.290 nan 0.000 0.503 312 L N 0.000 121.208 121.223 -0.025 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 312 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502