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 2o4m_1_B DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDGGRDVSLL AEVSRAADVH IVAATGLWGD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD HIPYSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWL FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR A 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 34 G C 0.000 174.876 174.900 -0.040 0.000 0.946 34 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 35 D N -0.415 119.962 120.400 -0.038 0.000 2.441 35 D HA 0.134 4.757 4.640 -0.028 0.000 0.210 35 D C 0.470 176.745 176.300 -0.040 0.000 1.102 35 D CA -0.048 53.931 54.000 -0.035 0.000 0.840 35 D CB 0.984 41.767 40.800 -0.028 0.000 0.990 35 D HN 0.180 nan 8.370 nan 0.000 0.505 36 R N 0.560 121.032 120.500 -0.048 0.000 2.750 36 R HA 0.554 4.877 4.340 -0.028 0.000 0.281 36 R C -0.601 175.659 176.300 -0.067 0.000 0.972 36 R CA -0.737 55.330 56.100 -0.056 0.000 0.912 36 R CB 2.254 32.523 30.300 -0.052 0.000 1.187 36 R HN 0.027 nan 8.270 nan 0.000 0.464 37 I N 2.494 123.018 120.570 -0.078 0.000 2.354 37 I HA 0.209 4.362 4.170 -0.028 0.000 0.292 37 I C 0.083 176.148 176.117 -0.085 0.000 0.989 37 I CA -0.763 60.486 61.300 -0.085 0.000 1.188 37 I CB 1.234 39.182 38.000 -0.088 0.000 1.342 37 I HN 0.194 nan 8.210 nan 0.000 0.457 38 N N 4.847 123.501 118.700 -0.077 0.000 2.483 38 N HA 0.161 4.884 4.740 -0.028 0.000 0.264 38 N C 0.028 175.501 175.510 -0.061 0.000 1.197 38 N CA 0.115 53.126 53.050 -0.066 0.000 0.927 38 N CB 1.122 39.572 38.487 -0.062 0.000 1.065 38 N HN 0.699 nan 8.380 nan 0.000 0.461 39 T N -3.256 111.268 114.554 -0.051 0.000 2.883 39 T HA 0.335 4.669 4.350 -0.028 0.000 0.284 39 T C 1.290 175.984 174.700 -0.010 0.000 1.041 39 T CA -0.764 61.320 62.100 -0.026 0.000 1.007 39 T CB 0.692 69.550 68.868 -0.016 0.000 1.220 39 T HN 0.121 nan 8.240 nan 0.000 0.552 40 V N -1.039 118.881 119.914 0.010 0.000 3.141 40 V HA 0.253 4.357 4.120 -0.028 0.000 0.265 40 V C 1.637 177.739 176.094 0.015 0.000 1.126 40 V CA 0.718 63.025 62.300 0.012 0.000 1.141 40 V CB -1.240 30.595 31.823 0.020 0.000 0.743 40 V HN 0.812 nan 8.190 nan 0.000 0.492 41 R N 0.834 121.348 120.500 0.024 0.000 2.509 41 R HA 0.573 4.896 4.340 -0.028 0.000 0.300 41 R C 0.843 177.147 176.300 0.008 0.000 0.985 41 R CA 0.465 56.579 56.100 0.023 0.000 1.092 41 R CB 0.866 31.195 30.300 0.047 0.000 1.237 41 R HN 0.703 nan 8.270 nan 0.000 0.546 42 G N 1.528 110.322 108.800 -0.009 0.000 2.362 42 G HA2 -0.144 3.799 3.960 -0.028 0.000 0.517 42 G HA3 -0.144 3.799 3.960 -0.028 0.000 0.517 42 G C -3.036 171.839 174.900 -0.042 0.000 1.256 42 G CA -1.310 43.775 45.100 -0.025 0.000 1.027 42 G HN -0.110 nan 8.290 nan 0.000 0.491 43 P HA 0.563 nan 4.420 nan 0.000 0.275 43 P C -0.001 177.252 177.300 -0.079 0.000 1.227 43 P CA -0.152 62.911 63.100 -0.062 0.000 0.781 43 P CB 0.827 32.496 31.700 -0.051 0.000 0.906 44 I N -1.236 119.266 120.570 -0.113 0.000 2.892 44 I HA 0.670 4.824 4.170 -0.028 0.000 0.306 44 I C 0.114 176.168 176.117 -0.105 0.000 1.078 44 I CA -1.024 60.190 61.300 -0.143 0.000 1.032 44 I CB 2.308 40.122 38.000 -0.310 0.000 1.229 44 I HN 0.258 nan 8.210 nan 0.000 0.435 45 T N 0.885 115.391 114.554 -0.081 0.000 2.828 45 T HA 0.280 4.614 4.350 -0.028 0.000 0.290 45 T C 0.985 175.652 174.700 -0.055 0.000 1.019 45 T CA -0.359 61.709 62.100 -0.054 0.000 1.031 45 T CB 1.138 69.987 68.868 -0.032 0.000 1.001 45 T HN 0.532 nan 8.240 nan 0.000 0.531 46 I N 2.100 122.647 120.570 -0.039 0.000 2.208 46 I HA -0.144 4.009 4.170 -0.028 0.000 0.245 46 I C 2.909 179.018 176.117 -0.014 0.000 1.097 46 I CA 2.065 63.348 61.300 -0.029 0.000 1.363 46 I CB -1.049 36.938 38.000 -0.021 0.000 1.051 46 I HN 0.954 nan 8.210 nan 0.000 0.413 47 S N -0.334 115.362 115.700 -0.007 0.000 2.447 47 S HA -0.192 4.261 4.470 -0.028 0.000 0.233 47 S C 1.920 176.534 174.600 0.023 0.000 1.006 47 S CA 1.173 59.379 58.200 0.010 0.000 0.957 47 S CB -0.402 62.804 63.200 0.010 0.000 0.773 47 S HN 0.469 nan 8.310 nan 0.000 0.507 48 E N 1.994 122.198 120.200 0.006 0.000 2.274 48 E HA 0.196 4.529 4.350 -0.028 0.000 0.194 48 E C 1.897 178.534 176.600 0.062 0.000 0.996 48 E CA 0.934 57.352 56.400 0.031 0.000 0.840 48 E CB -0.710 28.973 29.700 -0.028 0.000 0.772 48 E HN 0.590 nan 8.360 nan 0.000 0.491 49 A N 0.511 123.339 122.820 0.013 0.000 1.883 49 A HA 0.146 4.449 4.320 -0.028 0.000 0.217 49 A C 1.723 179.395 177.584 0.146 0.000 1.186 49 A CA 1.570 53.642 52.037 0.058 0.000 0.624 49 A CB -1.413 17.600 19.000 0.021 0.000 0.822 49 A HN 0.535 nan 8.150 nan 0.000 0.444 50 G N -1.665 107.202 108.800 0.112 0.000 2.633 50 G HA2 -0.213 3.730 3.960 -0.028 0.000 0.263 50 G HA3 -0.213 3.730 3.960 -0.028 0.000 0.263 50 G C 0.008 175.010 174.900 0.170 0.000 1.310 50 G CA -0.031 45.151 45.100 0.138 0.000 0.914 50 G HN 1.240 nan 8.290 nan 0.000 0.569 51 F N 2.028 122.008 119.950 0.050 0.000 2.549 51 F HA 0.423 4.932 4.527 -0.029 0.000 0.400 51 F C 1.001 176.835 175.800 0.057 0.000 1.011 51 F CA 1.175 59.202 58.000 0.045 0.000 1.148 51 F CB 0.226 39.246 39.000 0.033 0.000 0.993 51 F HN 0.475 nan 8.300 nan 0.000 0.540 52 T N 7.999 122.584 114.554 0.051 0.000 2.841 52 T HA 0.445 4.778 4.350 -0.028 0.000 0.285 52 T C -0.424 174.327 174.700 0.085 0.000 0.991 52 T CA -0.641 61.532 62.100 0.122 0.000 0.966 52 T CB 0.995 69.903 68.868 0.067 0.000 0.962 52 T HN 0.386 nan 8.240 nan 0.000 0.438 53 L N 3.585 124.916 121.223 0.180 0.000 2.260 53 L HA 0.337 4.660 4.340 -0.028 0.000 0.289 53 L C 1.680 178.616 176.870 0.109 0.000 1.057 53 L CA -0.524 54.408 54.840 0.155 0.000 0.811 53 L CB 0.911 43.090 42.059 0.200 0.000 1.184 53 L HN 0.836 nan 8.230 nan 0.000 0.429 54 T N -2.233 112.376 114.554 0.092 0.000 3.086 54 T HA 0.016 4.349 4.350 -0.028 0.000 0.250 54 T C 0.433 175.192 174.700 0.099 0.000 1.074 54 T CA 0.209 62.361 62.100 0.087 0.000 0.988 54 T CB -0.248 68.657 68.868 0.062 0.000 0.988 54 T HN 0.610 nan 8.240 nan 0.000 0.530 55 H N 0.678 119.745 119.070 -0.005 0.000 2.974 55 H HA 0.475 5.014 4.556 -0.028 0.000 0.285 55 H C -1.189 174.093 175.328 -0.077 0.000 1.227 55 H CA -0.525 55.489 56.048 -0.057 0.000 1.569 55 H CB 0.505 30.248 29.762 -0.032 0.000 1.648 55 H HN 0.018 nan 8.280 nan 0.000 0.521 56 E N 2.332 122.474 120.200 -0.097 0.000 2.433 56 E HA 0.355 4.689 4.350 -0.028 0.000 0.273 56 E C -0.895 175.427 176.600 -0.463 0.000 0.950 56 E CA -0.861 55.486 56.400 -0.089 0.000 0.796 56 E CB 1.975 31.691 29.700 0.026 0.000 1.330 56 E HN 0.605 nan 8.360 nan 0.000 0.455 57 H N 1.004 120.029 119.070 -0.075 0.000 2.771 57 H HA 0.296 4.835 4.556 -0.029 0.000 0.361 57 H C 0.975 176.242 175.328 -0.102 0.000 1.108 57 H CA -0.573 55.391 56.048 -0.139 0.000 1.201 57 H CB 1.808 31.418 29.762 -0.253 0.000 1.681 57 H HN 0.267 nan 8.280 nan 0.000 0.534 58 I N 0.716 121.346 120.570 0.101 0.000 2.202 58 I HA -0.125 4.029 4.170 -0.028 0.000 0.242 58 I C 1.241 177.426 176.117 0.113 0.000 1.091 58 I CA 1.188 62.611 61.300 0.205 0.000 1.368 58 I CB -0.143 37.956 38.000 0.167 0.000 1.058 58 I HN 0.377 nan 8.210 nan 0.000 0.410 59 C N 1.095 120.398 119.300 0.005 0.000 2.705 59 C HA 0.678 5.121 4.460 -0.028 0.000 0.369 59 C C 0.409 175.321 174.990 -0.130 0.000 1.069 59 C CA -0.719 58.254 59.018 -0.076 0.000 1.260 59 C CB 0.234 27.877 27.740 -0.162 0.000 1.764 59 C HN 0.528 nan 8.230 nan 0.000 0.469 60 G N 4.244 112.912 108.800 -0.220 0.000 2.391 60 G HA2 0.513 4.456 3.960 -0.028 0.000 0.305 60 G HA3 0.513 4.456 3.960 -0.028 0.000 0.305 60 G C 0.008 174.877 174.900 -0.052 0.000 1.072 60 G CA 0.426 45.314 45.100 -0.353 0.000 1.016 60 G HN 1.023 nan 8.290 nan 0.000 0.418 61 S N 1.191 116.822 115.700 -0.115 0.000 3.359 61 S HA 0.838 5.291 4.470 -0.028 0.000 0.323 61 S C -0.166 174.372 174.600 -0.103 0.000 1.143 61 S CA -0.439 57.733 58.200 -0.047 0.000 0.989 61 S CB 1.274 64.544 63.200 0.115 0.000 1.375 61 S HN 0.551 nan 8.310 nan 0.000 0.728 62 S N 0.478 116.133 115.700 -0.075 0.000 2.599 62 S HA 0.779 5.232 4.470 -0.028 0.000 0.287 62 S C -0.694 173.889 174.600 -0.029 0.000 1.105 62 S CA -0.294 57.876 58.200 -0.049 0.000 0.899 62 S CB 1.489 64.650 63.200 -0.065 0.000 1.100 62 S HN 1.038 nan 8.310 nan 0.000 0.482 63 A N 0.624 123.332 122.820 -0.187 0.000 2.546 63 A HA 0.488 4.791 4.320 -0.028 0.000 0.243 63 A C 1.524 179.082 177.584 -0.042 0.000 1.063 63 A CA 0.691 52.542 52.037 -0.309 0.000 0.757 63 A CB -1.219 17.250 19.000 -0.885 0.000 0.991 63 A HN 1.992 nan 8.150 nan 0.000 0.503 64 G N 1.342 110.160 108.800 0.031 0.000 2.267 64 G HA2 -0.370 3.573 3.960 -0.028 0.000 0.257 64 G HA3 -0.370 3.573 3.960 -0.028 0.000 0.257 64 G C 0.890 175.887 174.900 0.162 0.000 0.998 64 G CA 1.031 46.190 45.100 0.098 0.000 0.620 64 G HN 1.262 nan 8.290 nan 0.000 0.529 65 F N 0.938 120.927 119.950 0.065 0.000 2.113 65 F HA 0.178 4.669 4.527 -0.061 0.000 0.297 65 F C 2.455 178.389 175.800 0.223 0.000 1.103 65 F CA 2.232 60.311 58.000 0.132 0.000 1.248 65 F CB -0.261 38.792 39.000 0.088 0.000 0.999 65 F HN 0.229 nan 8.300 nan 0.000 0.475 66 L N 0.979 122.429 121.223 0.379 0.000 2.079 66 L HA -0.185 4.138 4.340 -0.028 0.000 0.210 66 L C 2.496 179.458 176.870 0.153 0.000 1.081 66 L CA 1.830 56.845 54.840 0.292 0.000 0.752 66 L CB -0.959 41.172 42.059 0.120 0.000 0.896 66 L HN 0.176 nan 8.230 nan 0.000 0.433 67 R N -0.897 119.669 120.500 0.110 0.000 2.092 67 R HA -0.092 4.231 4.340 -0.028 0.000 0.231 67 R C 2.023 178.358 176.300 0.058 0.000 1.119 67 R CA 1.301 57.448 56.100 0.078 0.000 0.970 67 R CB -0.222 30.121 30.300 0.072 0.000 0.864 67 R HN 0.522 nan 8.270 nan 0.000 0.440 68 A N -0.869 121.968 122.820 0.029 0.000 1.984 68 A HA -0.063 4.240 4.320 -0.028 0.000 0.214 68 A C 0.613 178.201 177.584 0.005 0.000 1.173 68 A CA 0.402 52.435 52.037 -0.008 0.000 0.673 68 A CB 0.032 19.012 19.000 -0.033 0.000 0.830 68 A HN 0.520 nan 8.150 nan 0.000 0.453 69 W N 1.152 122.274 121.300 -0.297 0.000 1.590 69 W HA 0.385 5.015 4.660 -0.049 0.000 0.299 69 W C -2.597 173.865 176.519 -0.095 0.000 0.872 69 W CA -2.316 54.845 57.345 -0.306 0.000 1.961 69 W CB 1.018 30.076 29.460 -0.670 0.000 2.140 69 W HN 0.149 nan 8.180 nan 0.000 0.433 70 P HA -0.165 nan 4.420 nan 0.000 0.222 70 P C 0.757 178.236 177.300 0.298 0.000 1.147 70 P CA 1.588 64.882 63.100 0.323 0.000 0.790 70 P CB 0.492 32.319 31.700 0.211 0.000 0.780 71 E N -1.096 119.254 120.200 0.250 0.000 2.418 71 E HA -0.076 4.257 4.350 -0.028 0.000 0.197 71 E C 1.473 178.060 176.600 -0.022 0.000 1.026 71 E CA 0.353 56.850 56.400 0.162 0.000 0.862 71 E CB -1.121 28.718 29.700 0.232 0.000 0.799 71 E HN 0.253 nan 8.360 nan 0.000 0.518 72 F N -0.362 119.336 119.950 -0.419 0.000 2.269 72 F HA -0.085 4.439 4.527 -0.004 0.000 0.301 72 F C 0.712 176.120 175.800 -0.653 0.000 1.082 72 F CA 0.963 58.477 58.000 -0.809 0.000 1.360 72 F CB 0.157 38.363 39.000 -1.323 0.000 1.041 72 F HN -0.042 nan 8.300 nan 0.000 0.512 73 F N -0.090 119.858 119.950 -0.002 0.000 2.684 73 F HA 0.411 4.913 4.527 -0.042 0.000 0.298 73 F C 1.588 177.373 175.800 -0.026 0.000 1.120 73 F CA 0.298 58.302 58.000 0.006 0.000 1.332 73 F CB 0.183 39.261 39.000 0.130 0.000 0.986 73 F HN 0.125 nan 8.300 nan 0.000 0.524 74 G N 0.733 109.556 108.800 0.039 0.000 4.655 74 G HA2 -0.285 3.658 3.960 -0.028 0.000 0.220 74 G HA3 -0.285 3.658 3.960 -0.028 0.000 0.220 74 G C 0.347 175.302 174.900 0.093 0.000 1.403 74 G CA 0.285 45.414 45.100 0.047 0.000 0.931 74 G HN 0.891 nan 8.290 nan 0.000 0.654 75 S N -1.468 114.312 115.700 0.134 0.000 2.636 75 S HA 0.677 5.130 4.470 -0.028 0.000 0.266 75 S C 0.408 175.091 174.600 0.138 0.000 1.147 75 S CA 0.610 58.889 58.200 0.132 0.000 0.815 75 S CB 1.566 64.817 63.200 0.084 0.000 1.119 75 S HN 0.960 nan 8.310 nan 0.000 0.470 76 R N 0.996 121.562 120.500 0.110 0.000 2.066 76 R HA -0.014 4.310 4.340 -0.028 0.000 0.232 76 R C 2.136 178.458 176.300 0.037 0.000 1.131 76 R CA 1.753 57.893 56.100 0.068 0.000 0.955 76 R CB -0.522 29.812 30.300 0.057 0.000 0.851 76 R HN 0.757 nan 8.270 nan 0.000 0.432 77 K N -0.026 120.397 120.400 0.038 0.000 2.063 77 K HA -0.138 4.165 4.320 -0.028 0.000 0.208 77 K C 1.915 178.526 176.600 0.017 0.000 1.048 77 K CA 1.540 57.840 56.287 0.021 0.000 0.928 77 K CB -0.183 32.330 32.500 0.022 0.000 0.713 77 K HN 0.282 nan 8.250 nan 0.000 0.442 78 A N 1.054 123.895 122.820 0.036 0.000 1.902 78 A HA -0.154 4.149 4.320 -0.028 0.000 0.217 78 A C 2.044 179.647 177.584 0.032 0.000 1.181 78 A CA 1.434 53.493 52.037 0.037 0.000 0.623 78 A CB -0.610 18.424 19.000 0.057 0.000 0.818 78 A HN 0.401 nan 8.150 nan 0.000 0.443 79 L N -0.350 120.899 121.223 0.043 0.000 2.056 79 L HA -0.027 4.297 4.340 -0.028 0.000 0.207 79 L C 2.645 179.495 176.870 -0.033 0.000 1.078 79 L CA 2.121 56.973 54.840 0.019 0.000 0.749 79 L CB -0.711 41.327 42.059 -0.035 0.000 0.901 79 L HN 0.333 nan 8.230 nan 0.000 0.433 80 A N -0.690 122.107 122.820 -0.038 0.000 1.877 80 A HA -0.231 4.072 4.320 -0.028 0.000 0.216 80 A C 2.180 179.708 177.584 -0.093 0.000 1.186 80 A CA 1.844 53.844 52.037 -0.061 0.000 0.620 80 A CB -0.694 18.284 19.000 -0.036 0.000 0.822 80 A HN 0.586 nan 8.150 nan 0.000 0.443 81 E N -0.489 119.672 120.200 -0.064 0.000 2.077 81 E HA -0.221 4.113 4.350 -0.028 0.000 0.193 81 E C 2.118 178.652 176.600 -0.110 0.000 0.989 81 E CA 1.466 57.824 56.400 -0.070 0.000 0.800 81 E CB -0.133 29.546 29.700 -0.035 0.000 0.746 81 E HN 0.660 nan 8.360 nan 0.000 0.452 82 K N 0.798 121.138 120.400 -0.100 0.000 2.009 82 K HA -0.186 4.117 4.320 -0.028 0.000 0.210 82 K C 2.196 178.527 176.600 -0.448 0.000 1.049 82 K CA 1.294 57.500 56.287 -0.136 0.000 0.929 82 K CB -0.176 32.323 32.500 -0.002 0.000 0.714 82 K HN 0.094 nan 8.250 nan 0.000 0.440 83 A N 0.784 123.241 122.820 -0.606 0.000 1.892 83 A HA -0.170 4.134 4.320 -0.028 0.000 0.218 83 A C 2.283 179.445 177.584 -0.704 0.000 1.188 83 A CA 2.078 53.439 52.037 -1.126 0.000 0.631 83 A CB -0.883 17.842 19.000 -0.459 0.000 0.822 83 A HN 0.215 nan 8.150 nan 0.000 0.447 84 V N -0.171 119.534 119.914 -0.349 0.000 2.343 84 V HA -0.265 3.838 4.120 -0.028 0.000 0.247 84 V C 2.643 178.625 176.094 -0.187 0.000 1.051 84 V CA 2.215 64.389 62.300 -0.210 0.000 1.036 84 V CB -0.831 30.916 31.823 -0.126 0.000 0.654 84 V HN 0.519 nan 8.190 nan 0.000 0.451 85 R N 0.059 120.444 120.500 -0.192 0.000 2.073 85 R HA -0.116 4.208 4.340 -0.028 0.000 0.234 85 R C 2.494 178.730 176.300 -0.106 0.000 1.134 85 R CA 1.559 57.589 56.100 -0.117 0.000 0.952 85 R CB -0.870 29.381 30.300 -0.082 0.000 0.850 85 R HN 0.595 nan 8.270 nan 0.000 0.433 86 G N 1.152 109.828 108.800 -0.207 0.000 2.421 86 G HA2 -0.229 3.714 3.960 -0.028 0.000 0.216 86 G HA3 -0.229 3.714 3.960 -0.028 0.000 0.216 86 G C 1.469 176.412 174.900 0.072 0.000 1.171 86 G CA 0.438 45.549 45.100 0.019 0.000 0.775 86 G HN 0.120 nan 8.290 nan 0.000 0.543 87 L N -0.255 120.949 121.223 -0.032 0.000 2.046 87 L HA -0.073 4.251 4.340 -0.028 0.000 0.208 87 L C 3.199 180.068 176.870 -0.002 0.000 1.077 87 L CA 1.084 55.946 54.840 0.037 0.000 0.747 87 L CB -0.337 41.719 42.059 -0.006 0.000 0.896 87 L HN 0.158 nan 8.230 nan 0.000 0.432 88 R N -0.216 120.262 120.500 -0.038 0.000 2.091 88 R HA -0.149 4.174 4.340 -0.028 0.000 0.238 88 R C 2.427 178.709 176.300 -0.030 0.000 1.136 88 R CA 1.388 57.465 56.100 -0.039 0.000 0.959 88 R CB -0.260 30.012 30.300 -0.047 0.000 0.856 88 R HN 0.373 nan 8.270 nan 0.000 0.437 89 R N 0.006 120.496 120.500 -0.017 0.000 2.115 89 R HA -0.022 4.302 4.340 -0.028 0.000 0.230 89 R C 2.253 178.536 176.300 -0.028 0.000 1.111 89 R CA 1.153 57.242 56.100 -0.018 0.000 0.976 89 R CB -0.228 30.070 30.300 -0.003 0.000 0.870 89 R HN 0.194 nan 8.270 nan 0.000 0.445 90 A N 1.319 124.137 122.820 -0.003 0.000 1.929 90 A HA -0.153 4.150 4.320 -0.028 0.000 0.216 90 A C 2.138 179.678 177.584 -0.073 0.000 1.176 90 A CA 1.087 53.109 52.037 -0.025 0.000 0.628 90 A CB -0.394 18.629 19.000 0.040 0.000 0.816 90 A HN 0.217 nan 8.150 nan 0.000 0.444 91 R N -0.154 120.314 120.500 -0.052 0.000 2.083 91 R HA -0.126 4.198 4.340 -0.028 0.000 0.237 91 R C 2.265 178.511 176.300 -0.089 0.000 1.137 91 R CA 1.580 57.637 56.100 -0.071 0.000 0.951 91 R CB -0.466 29.800 30.300 -0.057 0.000 0.851 91 R HN 0.404 nan 8.270 nan 0.000 0.434 92 A N 0.694 123.469 122.820 -0.074 0.000 1.948 92 A HA -0.131 4.172 4.320 -0.028 0.000 0.220 92 A C 2.226 179.751 177.584 -0.099 0.000 1.177 92 A CA 1.797 53.790 52.037 -0.074 0.000 0.636 92 A CB -0.739 18.227 19.000 -0.058 0.000 0.815 92 A HN 0.554 nan 8.150 nan 0.000 0.449 93 A N -2.184 120.559 122.820 -0.128 0.000 2.235 93 A HA 0.408 4.711 4.320 -0.028 0.000 0.208 93 A C 1.725 179.137 177.584 -0.286 0.000 1.172 93 A CA 1.259 53.189 52.037 -0.179 0.000 0.786 93 A CB -0.842 18.049 19.000 -0.182 0.000 0.804 93 A HN 1.903 nan 8.150 nan 0.000 0.479 94 G N -2.012 106.628 108.800 -0.267 0.000 2.184 94 G HA2 -0.177 3.767 3.960 -0.028 0.000 0.206 94 G HA3 -0.177 3.767 3.960 -0.028 0.000 0.206 94 G C 0.143 174.800 174.900 -0.406 0.000 0.995 94 G CA -0.094 44.816 45.100 -0.316 0.000 0.651 94 G HN 0.711 nan 8.290 nan 0.000 0.511 95 V N 2.217 121.897 119.914 -0.390 0.000 2.529 95 V HA 0.274 4.378 4.120 -0.028 0.000 0.292 95 V C 1.617 177.713 176.094 0.002 0.000 1.028 95 V CA 0.311 62.516 62.300 -0.157 0.000 1.074 95 V CB 1.169 32.958 31.823 -0.057 0.000 0.958 95 V HN 0.354 nan 8.190 nan 0.000 0.481 96 R N 2.304 122.878 120.500 0.124 0.000 2.221 96 R HA 0.220 4.543 4.340 -0.028 0.000 0.195 96 R C 0.287 176.658 176.300 0.117 0.000 0.956 96 R CA 0.422 56.572 56.100 0.083 0.000 1.064 96 R CB 0.549 30.940 30.300 0.152 0.000 1.049 96 R HN 0.661 nan 8.270 nan 0.000 0.534 97 T N 2.068 116.743 114.554 0.201 0.000 2.952 97 T HA 0.565 4.898 4.350 -0.028 0.000 0.305 97 T C -0.258 174.544 174.700 0.171 0.000 1.064 97 T CA -0.631 61.598 62.100 0.214 0.000 1.008 97 T CB 2.272 71.277 68.868 0.229 0.000 1.078 97 T HN 0.152 nan 8.240 nan 0.000 0.459 98 I N -0.751 119.902 120.570 0.138 0.000 2.846 98 I HA 0.898 5.051 4.170 -0.028 0.000 0.307 98 I C -1.152 175.008 176.117 0.070 0.000 1.053 98 I CA -1.310 60.058 61.300 0.112 0.000 1.050 98 I CB 1.927 39.994 38.000 0.113 0.000 1.239 98 I HN 0.274 nan 8.210 nan 0.000 0.439 99 V N 3.408 123.344 119.914 0.037 0.000 2.328 99 V HA 0.245 4.348 4.120 -0.028 0.000 0.278 99 V C -0.443 175.594 176.094 -0.095 0.000 1.021 99 V CA -0.252 62.039 62.300 -0.015 0.000 0.838 99 V CB 0.964 32.786 31.823 -0.003 0.000 0.999 99 V HN 0.734 nan 8.190 nan 0.000 0.447 100 D N 4.492 124.830 120.400 -0.104 0.000 2.365 100 D HA 0.135 4.758 4.640 -0.028 0.000 0.237 100 D C 0.690 176.835 176.300 -0.259 0.000 1.190 100 D CA -0.251 53.640 54.000 -0.182 0.000 0.867 100 D CB 1.845 42.595 40.800 -0.083 0.000 1.050 100 D HN 0.446 nan 8.370 nan 0.000 0.491 101 V N 1.568 121.191 119.914 -0.484 0.000 3.252 101 V HA 0.249 4.353 4.120 -0.028 0.000 0.350 101 V C 0.456 176.378 176.094 -0.285 0.000 1.329 101 V CA -0.654 61.395 62.300 -0.419 0.000 1.258 101 V CB -0.795 30.660 31.823 -0.613 0.000 1.208 101 V HN 0.279 nan 8.190 nan 0.000 0.462 102 S N 2.707 118.300 115.700 -0.178 0.000 2.510 102 S HA 0.418 4.871 4.470 -0.028 0.000 0.279 102 S C 0.874 175.446 174.600 -0.046 0.000 1.284 102 S CA 0.263 58.418 58.200 -0.075 0.000 1.059 102 S CB 0.817 64.005 63.200 -0.019 0.000 0.901 102 S HN 0.892 nan 8.310 nan 0.000 0.491 103 T N 0.483 115.030 114.554 -0.013 0.000 2.880 103 T HA 0.429 4.762 4.350 -0.028 0.000 0.279 103 T C 0.961 175.779 174.700 0.196 0.000 0.990 103 T CA -0.804 61.370 62.100 0.124 0.000 0.938 103 T CB 0.129 69.126 68.868 0.215 0.000 1.206 103 T HN 0.371 nan 8.240 nan 0.000 0.573 104 F N 2.147 122.215 119.950 0.197 0.000 2.065 104 F HA -0.169 4.416 4.527 0.096 0.000 0.298 104 F C 2.151 178.065 175.800 0.190 0.000 1.112 104 F CA 2.466 60.604 58.000 0.230 0.000 1.212 104 F CB -0.553 38.669 39.000 0.371 0.000 0.975 104 F HN 0.735 nan 8.300 nan 0.000 0.476 105 D N -0.839 119.661 120.400 0.166 0.000 2.317 105 D HA -0.030 4.593 4.640 -0.028 0.000 0.211 105 D C 1.914 178.274 176.300 0.099 0.000 0.966 105 D CA 1.038 55.061 54.000 0.038 0.000 0.876 105 D CB -1.165 39.819 40.800 0.307 0.000 0.927 105 D HN 0.407 nan 8.370 nan 0.000 0.519 106 G N -0.341 108.481 108.800 0.037 0.000 3.327 106 G HA2 0.349 4.293 3.960 -0.028 0.000 0.240 106 G HA3 0.349 4.293 3.960 -0.028 0.000 0.240 106 G C 1.175 175.951 174.900 -0.207 0.000 1.222 106 G CA -0.057 44.886 45.100 -0.262 0.000 0.871 106 G HN 0.550 nan 8.290 nan 0.000 0.525 107 G N 0.058 108.781 108.800 -0.129 0.000 2.143 107 G HA2 -0.313 3.630 3.960 -0.028 0.000 0.248 107 G HA3 -0.313 3.630 3.960 -0.028 0.000 0.248 107 G C 0.585 175.460 174.900 -0.042 0.000 0.991 107 G CA 0.216 45.269 45.100 -0.079 0.000 0.689 107 G HN 0.791 nan 8.290 nan 0.000 0.522 108 R N 0.664 121.147 120.500 -0.028 0.000 2.523 108 R HA 0.176 4.500 4.340 -0.028 0.000 0.281 108 R C -1.033 175.290 176.300 0.038 0.000 0.969 108 R CA 0.731 56.837 56.100 0.011 0.000 1.093 108 R CB 0.231 30.560 30.300 0.049 0.000 0.917 108 R HN 0.127 nan 8.270 nan 0.000 0.408 109 D N 5.004 125.421 120.400 0.028 0.000 2.438 109 D HA 0.044 4.668 4.640 -0.028 0.000 0.257 109 D C 0.577 176.900 176.300 0.039 0.000 1.148 109 D CA -0.350 53.675 54.000 0.042 0.000 0.902 109 D CB 1.662 42.476 40.800 0.024 0.000 1.062 109 D HN 0.360 nan 8.370 nan 0.000 0.518 110 V N 3.596 123.542 119.914 0.054 0.000 2.626 110 V HA -0.196 3.908 4.120 -0.028 0.000 0.252 110 V C 2.227 178.341 176.094 0.034 0.000 1.067 110 V CA 2.577 64.903 62.300 0.042 0.000 1.081 110 V CB -0.219 31.633 31.823 0.050 0.000 0.686 110 V HN 0.663 nan 8.190 nan 0.000 0.468 111 S N 0.203 115.926 115.700 0.038 0.000 2.359 111 S HA -0.266 4.187 4.470 -0.028 0.000 0.224 111 S C 1.984 176.596 174.600 0.020 0.000 1.035 111 S CA 1.985 60.202 58.200 0.029 0.000 1.018 111 S CB -0.860 62.360 63.200 0.033 0.000 0.876 111 S HN 0.498 nan 8.310 nan 0.000 0.448 112 L N 1.044 122.277 121.223 0.017 0.000 2.012 112 L HA 0.022 4.345 4.340 -0.028 0.000 0.210 112 L C 2.258 179.134 176.870 0.009 0.000 1.073 112 L CA 1.540 56.383 54.840 0.005 0.000 0.748 112 L CB -0.959 41.096 42.059 -0.007 0.000 0.891 112 L HN 0.268 nan 8.230 nan 0.000 0.431 113 L N 0.096 121.329 121.223 0.017 0.000 1.990 113 L HA -0.229 4.095 4.340 -0.028 0.000 0.213 113 L C 2.751 179.633 176.870 0.021 0.000 1.072 113 L CA 2.254 57.108 54.840 0.024 0.000 0.755 113 L CB -1.728 40.346 42.059 0.025 0.000 0.889 113 L HN 0.375 nan 8.230 nan 0.000 0.432 114 A N -1.063 121.768 122.820 0.019 0.000 1.917 114 A HA -0.300 4.003 4.320 -0.028 0.000 0.219 114 A C 2.372 179.963 177.584 0.011 0.000 1.182 114 A CA 2.061 54.108 52.037 0.017 0.000 0.633 114 A CB -0.665 18.344 19.000 0.016 0.000 0.819 114 A HN 0.544 nan 8.150 nan 0.000 0.448 115 E N -0.100 120.104 120.200 0.007 0.000 2.051 115 E HA -0.152 4.181 4.350 -0.028 0.000 0.192 115 E C 2.002 178.597 176.600 -0.009 0.000 0.991 115 E CA 1.959 58.359 56.400 -0.001 0.000 0.799 115 E CB -0.186 29.512 29.700 -0.003 0.000 0.748 115 E HN 0.566 nan 8.360 nan 0.000 0.449 116 V N -1.226 118.681 119.914 -0.011 0.000 2.719 116 V HA -0.099 4.005 4.120 -0.028 0.000 0.252 116 V C 2.312 178.395 176.094 -0.017 0.000 1.065 116 V CA 1.729 64.013 62.300 -0.027 0.000 1.086 116 V CB -0.342 31.457 31.823 -0.040 0.000 0.700 116 V HN 0.185 nan 8.190 nan 0.000 0.467 117 S N 0.475 116.177 115.700 0.003 0.000 2.356 117 S HA -0.241 4.212 4.470 -0.028 0.000 0.223 117 S C 2.297 176.895 174.600 -0.004 0.000 1.032 117 S CA 1.894 60.100 58.200 0.010 0.000 1.005 117 S CB -0.501 62.719 63.200 0.033 0.000 0.867 117 S HN 0.692 nan 8.310 nan 0.000 0.449 118 R N 0.387 120.886 120.500 -0.001 0.000 2.080 118 R HA -0.063 4.260 4.340 -0.028 0.000 0.236 118 R C 2.484 178.774 176.300 -0.018 0.000 1.137 118 R CA 1.524 57.621 56.100 -0.005 0.000 0.943 118 R CB -0.760 29.539 30.300 -0.002 0.000 0.846 118 R HN 0.483 nan 8.270 nan 0.000 0.431 119 A N 0.247 123.054 122.820 -0.022 0.000 1.933 119 A HA -0.076 4.227 4.320 -0.028 0.000 0.218 119 A C 2.169 179.730 177.584 -0.038 0.000 1.175 119 A CA 1.762 53.781 52.037 -0.030 0.000 0.628 119 A CB -0.516 18.463 19.000 -0.035 0.000 0.814 119 A HN 0.540 nan 8.150 nan 0.000 0.444 120 A N -1.755 121.039 122.820 -0.043 0.000 2.147 120 A HA 0.294 4.598 4.320 -0.028 0.000 0.211 120 A C 0.841 178.393 177.584 -0.054 0.000 1.160 120 A CA 1.140 53.147 52.037 -0.050 0.000 0.781 120 A CB -0.182 18.787 19.000 -0.051 0.000 0.842 120 A HN 0.559 nan 8.150 nan 0.000 0.475 121 D N -1.181 119.185 120.400 -0.056 0.000 2.699 121 D HA -0.125 4.499 4.640 -0.028 0.000 0.239 121 D C -0.794 175.426 176.300 -0.135 0.000 1.136 121 D CA 0.856 54.805 54.000 -0.085 0.000 0.668 121 D CB -1.541 39.215 40.800 -0.074 0.000 1.060 121 D HN 0.183 nan 8.370 nan 0.000 0.429 122 V N 1.702 121.550 119.914 -0.110 0.000 2.487 122 V HA 0.363 4.467 4.120 -0.028 0.000 0.298 122 V C 0.490 176.541 176.094 -0.072 0.000 1.028 122 V CA -0.821 61.408 62.300 -0.117 0.000 0.860 122 V CB 1.726 33.535 31.823 -0.024 0.000 0.991 122 V HN 0.277 nan 8.190 nan 0.000 0.427 123 H N 4.491 123.579 119.070 0.031 0.000 2.897 123 H HA 0.419 4.958 4.556 -0.029 0.000 0.347 123 H C -0.322 175.025 175.328 0.031 0.000 1.068 123 H CA 0.223 56.286 56.048 0.026 0.000 1.426 123 H CB 0.600 30.378 29.762 0.027 0.000 1.410 123 H HN 0.462 nan 8.280 nan 0.000 0.597 124 I N 2.978 123.640 120.570 0.152 0.000 2.466 124 I HA 0.176 4.329 4.170 -0.028 0.000 0.289 124 I C -0.692 175.455 176.117 0.050 0.000 1.026 124 I CA -0.927 60.425 61.300 0.087 0.000 1.078 124 I CB 2.036 40.074 38.000 0.063 0.000 1.249 124 I HN 0.282 nan 8.210 nan 0.000 0.429 125 V N 5.318 125.247 119.914 0.026 0.000 2.407 125 V HA 0.530 4.633 4.120 -0.028 0.000 0.278 125 V C 0.633 176.710 176.094 -0.029 0.000 1.037 125 V CA -0.416 61.878 62.300 -0.010 0.000 0.900 125 V CB 1.338 33.148 31.823 -0.022 0.000 0.983 125 V HN 0.845 nan 8.190 nan 0.000 0.459 126 A N 4.370 127.170 122.820 -0.033 0.000 2.302 126 A HA 0.886 5.189 4.320 -0.028 0.000 0.285 126 A C 0.261 177.808 177.584 -0.062 0.000 1.105 126 A CA -0.080 51.934 52.037 -0.039 0.000 0.816 126 A CB 0.939 19.928 19.000 -0.018 0.000 1.067 126 A HN 1.221 nan 8.150 nan 0.000 0.489 127 A N 0.517 123.297 122.820 -0.067 0.000 2.320 127 A HA 0.767 5.070 4.320 -0.028 0.000 0.334 127 A C 0.284 177.823 177.584 -0.075 0.000 1.147 127 A CA 0.018 52.002 52.037 -0.089 0.000 0.820 127 A CB 1.152 20.089 19.000 -0.105 0.000 1.218 127 A HN 1.063 nan 8.150 nan 0.000 0.482 128 T N -0.769 113.704 114.554 -0.135 0.000 2.819 128 T HA 0.773 5.107 4.350 -0.028 0.000 0.271 128 T C 0.489 175.024 174.700 -0.275 0.000 0.986 128 T CA 0.930 62.927 62.100 -0.173 0.000 0.989 128 T CB 0.852 69.573 68.868 -0.245 0.000 1.396 128 T HN 2.632 nan 8.240 nan 0.000 0.597 129 G N -0.306 108.187 108.800 -0.513 0.000 2.526 129 G HA2 0.063 4.006 3.960 -0.028 0.000 0.250 129 G HA3 0.063 4.006 3.960 -0.028 0.000 0.250 129 G C -1.743 173.191 174.900 0.055 0.000 1.289 129 G CA -0.353 44.305 45.100 -0.736 0.000 0.947 129 G HN 0.857 nan 8.290 nan 0.000 0.517 130 L N -1.122 120.216 121.223 0.191 0.000 2.422 130 L HA 0.701 5.025 4.340 -0.028 0.000 0.264 130 L C 0.059 177.147 176.870 0.365 0.000 0.984 130 L CA -0.743 54.344 54.840 0.412 0.000 0.819 130 L CB 2.288 44.675 42.059 0.546 0.000 1.330 130 L HN 0.886 nan 8.230 nan 0.000 0.410 131 W N 1.725 123.122 121.300 0.161 0.000 2.312 131 W HA 0.542 5.159 4.660 -0.071 0.000 0.618 131 W C 1.183 177.744 176.519 0.071 0.000 1.381 131 W CA 0.162 57.553 57.345 0.077 0.000 1.158 131 W CB 0.682 30.177 29.460 0.058 0.000 3.296 131 W HN 0.403 nan 8.180 nan 0.000 0.749 132 G N 0.394 108.802 108.800 -0.653 0.000 3.088 132 G HA2 0.040 3.984 3.960 -0.028 0.000 0.212 132 G HA3 0.040 3.984 3.960 -0.028 0.000 0.212 132 G C -0.544 174.134 174.900 -0.371 0.000 1.173 132 G CA 0.366 45.054 45.100 -0.687 0.000 0.779 132 G HN 0.241 nan 8.290 nan 0.000 0.540 133 D N 0.336 120.687 120.400 -0.082 0.000 2.945 133 D HA 0.225 4.848 4.640 -0.028 0.000 0.369 133 D C -2.425 173.954 176.300 0.131 0.000 1.294 133 D CA -1.544 52.471 54.000 0.024 0.000 0.778 133 D CB 0.907 41.762 40.800 0.092 0.000 1.188 133 D HN 0.065 nan 8.370 nan 0.000 0.479 134 P HA 0.201 nan 4.420 nan 0.000 0.267 134 P C -2.499 174.827 177.300 0.043 0.000 1.205 134 P CA -0.911 62.279 63.100 0.150 0.000 0.765 134 P CB 0.858 32.633 31.700 0.125 0.000 0.828 135 P HA 0.186 nan 4.420 nan 0.000 0.279 135 P C 1.305 178.581 177.300 -0.039 0.000 1.282 135 P CA -0.488 62.633 63.100 0.035 0.000 0.788 135 P CB 1.139 32.897 31.700 0.097 0.000 1.139 136 L N -0.097 121.098 121.223 -0.046 0.000 2.013 136 L HA -0.217 4.106 4.340 -0.028 0.000 0.212 136 L C 2.581 179.395 176.870 -0.093 0.000 1.073 136 L CA 2.034 56.824 54.840 -0.084 0.000 0.753 136 L CB -1.095 40.932 42.059 -0.053 0.000 0.890 136 L HN 0.369 nan 8.230 nan 0.000 0.432 137 S N -1.093 114.575 115.700 -0.052 0.000 2.469 137 S HA -0.096 4.357 4.470 -0.028 0.000 0.238 137 S C 1.843 176.373 174.600 -0.116 0.000 0.998 137 S CA 1.020 59.177 58.200 -0.072 0.000 0.957 137 S CB -0.025 63.144 63.200 -0.052 0.000 0.764 137 S HN 0.289 nan 8.310 nan 0.000 0.514 138 M N 0.425 119.962 119.600 -0.105 0.000 2.557 138 M HA 0.211 4.674 4.480 -0.028 0.000 0.262 138 M C 1.963 178.111 176.300 -0.253 0.000 1.168 138 M CA 0.825 56.064 55.300 -0.101 0.000 1.194 138 M CB -0.927 31.691 32.600 0.030 0.000 1.311 138 M HN 0.152 nan 8.290 nan 0.000 0.489 139 R N 0.540 120.723 120.500 -0.527 0.000 2.159 139 R HA -0.046 4.277 4.340 -0.028 0.000 0.237 139 R C 1.804 177.743 176.300 -0.601 0.000 1.131 139 R CA 0.962 56.393 56.100 -1.115 0.000 0.982 139 R CB -0.372 29.536 30.300 -0.654 0.000 0.868 139 R HN 0.344 nan 8.270 nan 0.000 0.453 140 L N 0.546 121.615 121.223 -0.258 0.000 2.591 140 L HA 0.064 4.388 4.340 -0.028 0.000 0.228 140 L C 0.600 177.469 176.870 -0.001 0.000 1.133 140 L CA 0.048 54.830 54.840 -0.098 0.000 0.880 140 L CB -0.146 41.866 42.059 -0.078 0.000 1.033 140 L HN 0.002 nan 8.230 nan 0.000 0.450 141 R N 0.707 121.244 120.500 0.062 0.000 2.528 141 R HA 0.295 4.618 4.340 -0.028 0.000 0.271 141 R C 0.490 176.870 176.300 0.133 0.000 1.056 141 R CA -0.085 56.065 56.100 0.084 0.000 1.117 141 R CB 1.199 31.537 30.300 0.064 0.000 1.085 141 R HN 0.077 nan 8.270 nan 0.000 0.530 142 S N -0.716 115.018 115.700 0.056 0.000 2.681 142 S HA 0.083 4.536 4.470 -0.028 0.000 0.270 142 S C 1.265 175.870 174.600 0.008 0.000 1.209 142 S CA -0.731 57.493 58.200 0.040 0.000 0.988 142 S CB 1.103 64.310 63.200 0.013 0.000 1.006 142 S HN 0.385 nan 8.310 nan 0.000 0.558 143 V N 1.027 120.934 119.914 -0.012 0.000 2.392 143 V HA -0.161 3.942 4.120 -0.028 0.000 0.249 143 V C 2.269 178.330 176.094 -0.055 0.000 1.059 143 V CA 2.508 64.781 62.300 -0.045 0.000 1.051 143 V CB -1.177 30.628 31.823 -0.029 0.000 0.658 143 V HN 0.931 nan 8.190 nan 0.000 0.455 144 E N 0.111 120.290 120.200 -0.034 0.000 2.072 144 E HA -0.191 4.142 4.350 -0.028 0.000 0.191 144 E C 2.149 178.719 176.600 -0.051 0.000 0.985 144 E CA 1.688 58.067 56.400 -0.035 0.000 0.801 144 E CB -0.247 29.441 29.700 -0.019 0.000 0.750 144 E HN 0.728 nan 8.360 nan 0.000 0.452 145 E N 0.400 120.572 120.200 -0.046 0.000 2.058 145 E HA -0.182 4.152 4.350 -0.028 0.000 0.194 145 E C 2.101 178.645 176.600 -0.094 0.000 0.997 145 E CA 1.033 57.402 56.400 -0.052 0.000 0.801 145 E CB -0.201 29.476 29.700 -0.038 0.000 0.746 145 E HN 0.222 nan 8.360 nan 0.000 0.450 146 L N 0.748 121.877 121.223 -0.157 0.000 2.083 146 L HA -0.172 4.152 4.340 -0.028 0.000 0.209 146 L C 2.563 179.053 176.870 -0.634 0.000 1.083 146 L CA 1.124 55.731 54.840 -0.389 0.000 0.752 146 L CB -0.734 41.078 42.059 -0.410 0.000 0.899 146 L HN 0.185 nan 8.230 nan 0.000 0.433 147 T N -1.112 113.244 114.554 -0.329 0.000 2.684 147 T HA -0.205 4.128 4.350 -0.028 0.000 0.267 147 T C 1.945 176.582 174.700 -0.105 0.000 1.036 147 T CA 1.129 63.119 62.100 -0.184 0.000 1.148 147 T CB -0.162 68.669 68.868 -0.062 0.000 0.863 147 T HN 0.270 nan 8.240 nan 0.000 0.436 148 Q N 0.146 119.905 119.800 -0.069 0.000 2.135 148 Q HA -0.038 4.285 4.340 -0.028 0.000 0.204 148 Q C 2.062 178.078 176.000 0.026 0.000 0.981 148 Q CA 1.146 56.940 55.803 -0.015 0.000 0.856 148 Q CB -0.723 28.010 28.738 -0.010 0.000 0.902 148 Q HN 0.549 nan 8.270 nan 0.000 0.425 149 F N 0.928 120.788 119.950 -0.151 0.000 2.075 149 F HA -0.226 4.292 4.527 -0.016 0.000 0.297 149 F C 1.824 177.674 175.800 0.083 0.000 1.113 149 F CA 1.122 59.066 58.000 -0.093 0.000 1.218 149 F CB -0.505 38.396 39.000 -0.165 0.000 0.984 149 F HN -0.055 nan 8.300 nan 0.000 0.472 150 F N 0.572 120.387 119.950 -0.225 0.000 2.126 150 F HA -0.178 4.325 4.527 -0.040 0.000 0.299 150 F C 2.455 178.124 175.800 -0.219 0.000 1.096 150 F CA 0.968 58.786 58.000 -0.303 0.000 1.255 150 F CB -1.688 37.251 39.000 -0.103 0.000 0.997 150 F HN 0.023 nan 8.300 nan 0.000 0.479 151 L N -0.561 120.697 121.223 0.058 0.000 2.046 151 L HA -0.217 4.106 4.340 -0.028 0.000 0.208 151 L C 2.793 179.663 176.870 0.000 0.000 1.077 151 L CA 1.280 56.134 54.840 0.023 0.000 0.747 151 L CB -0.600 41.472 42.059 0.022 0.000 0.896 151 L HN 0.071 nan 8.230 nan 0.000 0.432 152 R N 0.699 121.187 120.500 -0.020 0.000 2.094 152 R HA -0.221 4.102 4.340 -0.028 0.000 0.239 152 R C 2.044 178.355 176.300 0.019 0.000 1.137 152 R CA 2.109 58.213 56.100 0.007 0.000 0.943 152 R CB -0.261 30.037 30.300 -0.004 0.000 0.850 152 R HN 0.473 nan 8.270 nan 0.000 0.433 153 E N -0.167 119.960 120.200 -0.121 0.000 2.204 153 E HA -0.171 4.163 4.350 -0.028 0.000 0.195 153 E C 2.085 178.654 176.600 -0.052 0.000 0.990 153 E CA 1.240 57.581 56.400 -0.099 0.000 0.821 153 E CB -0.071 29.483 29.700 -0.242 0.000 0.750 153 E HN 0.462 nan 8.360 nan 0.000 0.477 154 I N 0.724 121.264 120.570 -0.050 0.000 2.277 154 I HA -0.228 3.925 4.170 -0.028 0.000 0.243 154 I C 2.378 178.486 176.117 -0.015 0.000 1.094 154 I CA 1.109 62.385 61.300 -0.041 0.000 1.393 154 I CB -0.023 37.950 38.000 -0.045 0.000 1.078 154 I HN 0.012 nan 8.210 nan 0.000 0.417 155 Q N -0.922 118.888 119.800 0.016 0.000 2.226 155 Q HA -0.084 4.239 4.340 -0.028 0.000 0.199 155 Q C 1.900 177.940 176.000 0.068 0.000 0.945 155 Q CA 1.032 56.854 55.803 0.032 0.000 0.861 155 Q CB 0.045 28.808 28.738 0.042 0.000 0.953 155 Q HN 0.503 nan 8.270 nan 0.000 0.490 156 Y N 0.205 120.492 120.300 -0.023 0.000 2.343 156 Y HA 0.269 4.801 4.550 -0.030 0.000 0.294 156 Y C 0.648 176.542 175.900 -0.009 0.000 1.122 156 Y CA 1.247 59.341 58.100 -0.011 0.000 1.173 156 Y CB 0.770 39.229 38.460 -0.002 0.000 1.077 156 Y HN 0.088 nan 8.280 nan 0.000 0.542 157 G N 0.438 109.292 108.800 0.090 0.000 2.357 157 G HA2 0.003 3.947 3.960 -0.028 0.000 0.643 157 G HA3 0.003 3.947 3.960 -0.028 0.000 0.643 157 G C -1.710 173.268 174.900 0.130 0.000 1.358 157 G CA -0.567 44.545 45.100 0.020 0.000 0.986 157 G HN 0.194 nan 8.290 nan 0.000 0.620 158 I N 2.113 122.731 120.570 0.080 0.000 2.325 158 I HA 0.391 4.544 4.170 -0.028 0.000 0.291 158 I C 1.024 177.229 176.117 0.147 0.000 1.019 158 I CA 0.235 61.602 61.300 0.112 0.000 1.302 158 I CB 0.896 38.945 38.000 0.083 0.000 1.401 158 I HN 0.965 nan 8.210 nan 0.000 0.485 159 E N 3.316 123.632 120.200 0.194 0.000 3.259 159 E HA -0.357 3.976 4.350 -0.028 0.000 0.332 159 E C 0.017 176.735 176.600 0.195 0.000 1.477 159 E CA 1.470 57.982 56.400 0.187 0.000 1.742 159 E CB -0.466 29.330 29.700 0.161 0.000 1.842 159 E HN 0.806 nan 8.360 nan 0.000 0.499 160 D N -0.222 120.264 120.400 0.144 0.000 2.559 160 D HA 0.158 4.781 4.640 -0.028 0.000 0.234 160 D C 0.844 177.181 176.300 0.062 0.000 1.226 160 D CA 0.838 54.916 54.000 0.129 0.000 0.830 160 D CB 0.172 41.039 40.800 0.112 0.000 1.028 160 D HN 0.399 nan 8.370 nan 0.000 0.492 161 T N -4.447 110.135 114.554 0.046 0.000 3.037 161 T HA 0.245 4.578 4.350 -0.028 0.000 0.251 161 T C 1.867 176.548 174.700 -0.031 0.000 1.079 161 T CA 0.567 62.675 62.100 0.014 0.000 1.067 161 T CB 0.113 68.998 68.868 0.027 0.000 0.948 161 T HN 0.149 nan 8.240 nan 0.000 0.496 162 G N 1.686 110.439 108.800 -0.079 0.000 2.175 162 G HA2 -0.251 3.692 3.960 -0.028 0.000 0.265 162 G HA3 -0.251 3.692 3.960 -0.028 0.000 0.265 162 G C 0.083 174.931 174.900 -0.087 0.000 0.979 162 G CA 0.335 45.349 45.100 -0.143 0.000 0.663 162 G HN 0.683 nan 8.290 nan 0.000 0.533 163 I N 1.169 121.714 120.570 -0.041 0.000 2.452 163 I HA 0.250 4.403 4.170 -0.028 0.000 0.287 163 I C 1.073 177.174 176.117 -0.026 0.000 1.079 163 I CA -0.187 61.098 61.300 -0.026 0.000 1.387 163 I CB 0.525 38.523 38.000 -0.004 0.000 1.404 163 I HN 0.063 nan 8.210 nan 0.000 0.522 164 R N 5.234 125.712 120.500 -0.037 0.000 2.312 164 R HA 0.628 4.951 4.340 -0.028 0.000 0.311 164 R C -0.104 176.170 176.300 -0.044 0.000 1.004 164 R CA -0.700 55.376 56.100 -0.039 0.000 0.902 164 R CB 1.443 31.715 30.300 -0.047 0.000 1.073 164 R HN 0.714 nan 8.270 nan 0.000 0.457 165 A N 1.439 124.228 122.820 -0.050 0.000 2.445 165 A HA 0.324 4.627 4.320 -0.028 0.000 0.242 165 A C 1.066 178.602 177.584 -0.081 0.000 1.075 165 A CA 0.129 52.126 52.037 -0.067 0.000 0.777 165 A CB 0.378 19.325 19.000 -0.087 0.000 1.013 165 A HN 0.940 nan 8.150 nan 0.000 0.493 166 G N 0.258 109.005 108.800 -0.089 0.000 3.192 166 G HA2 0.455 4.398 3.960 -0.028 0.000 0.239 166 G HA3 0.455 4.398 3.960 -0.028 0.000 0.239 166 G C 0.050 174.863 174.900 -0.145 0.000 1.084 166 G CA 0.368 45.404 45.100 -0.107 0.000 0.784 166 G HN 0.705 nan 8.290 nan 0.000 0.540 167 I N -0.563 119.919 120.570 -0.146 0.000 3.066 167 I HA 0.562 4.715 4.170 -0.028 0.000 0.307 167 I C -1.482 174.530 176.117 -0.176 0.000 1.366 167 I CA -1.202 59.992 61.300 -0.176 0.000 0.972 167 I CB 2.454 40.371 38.000 -0.138 0.000 1.307 167 I HN -0.109 nan 8.210 nan 0.000 0.470 171 A N 0.773 123.682 122.820 0.149 0.000 2.540 171 A HA 1.024 5.328 4.320 -0.028 0.000 0.297 171 A C -0.411 177.215 177.584 0.070 0.000 1.056 171 A CA 0.031 52.139 52.037 0.118 0.000 0.700 171 A CB 1.685 20.641 19.000 -0.073 0.000 1.280 171 A HN 2.583 nan 8.150 nan 0.000 0.398 172 T N -1.580 113.047 114.554 0.122 0.000 2.901 172 T HA 0.827 5.160 4.350 -0.028 0.000 0.293 172 T C -0.591 174.202 174.700 0.154 0.000 1.084 172 T CA -0.594 61.552 62.100 0.077 0.000 1.008 172 T CB 1.969 70.858 68.868 0.035 0.000 1.170 172 T HN 0.707 nan 8.240 nan 0.000 0.509 173 T N 1.428 116.031 114.554 0.082 0.000 3.209 173 T HA 0.683 5.016 4.350 -0.028 0.000 0.366 173 T C 0.480 175.203 174.700 0.038 0.000 1.293 173 T CA 0.162 62.319 62.100 0.097 0.000 1.417 173 T CB 0.036 68.959 68.868 0.092 0.000 1.013 173 T HN 1.582 nan 8.240 nan 0.000 0.572 174 G N 2.559 111.373 108.800 0.024 0.000 2.615 174 G HA2 -0.176 3.767 3.960 -0.028 0.000 0.218 174 G HA3 -0.176 3.767 3.960 -0.028 0.000 0.218 174 G C -0.323 174.575 174.900 -0.004 0.000 1.339 174 G CA -0.713 44.386 45.100 -0.001 0.000 0.884 174 G HN 0.791 nan 8.290 nan 0.000 0.559 175 K N 0.757 121.150 120.400 -0.011 0.000 2.511 175 K HA 0.439 4.742 4.320 -0.028 0.000 0.280 175 K C 0.964 177.557 176.600 -0.011 0.000 1.008 175 K CA 0.393 56.671 56.287 -0.015 0.000 1.050 175 K CB 0.021 32.513 32.500 -0.013 0.000 0.889 175 K HN 1.571 nan 8.250 nan 0.000 0.484 176 A N 3.927 126.735 122.820 -0.020 0.000 2.511 176 A HA 0.072 4.375 4.320 -0.028 0.000 0.242 176 A C 0.396 177.979 177.584 -0.001 0.000 1.069 176 A CA 0.174 52.201 52.037 -0.018 0.000 0.763 176 A CB -0.132 18.841 19.000 -0.046 0.000 1.001 176 A HN 0.878 nan 8.150 nan 0.000 0.498 177 T N 1.246 115.812 114.554 0.020 0.000 2.856 177 T HA 0.296 4.630 4.350 -0.028 0.000 0.306 177 T C -1.644 173.085 174.700 0.048 0.000 1.062 177 T CA -0.862 61.265 62.100 0.045 0.000 1.083 177 T CB 0.333 69.252 68.868 0.085 0.000 0.984 177 T HN 0.396 nan 8.240 nan 0.000 0.542 178 P HA -0.111 nan 4.420 nan 0.000 0.216 178 P C 1.212 178.559 177.300 0.080 0.000 1.154 178 P CA 0.889 64.024 63.100 0.058 0.000 0.865 178 P CB -0.153 31.589 31.700 0.069 0.000 0.789 179 F N 0.597 120.554 119.950 0.010 0.000 2.146 179 F HA -0.172 4.343 4.527 -0.021 0.000 0.298 179 F C 2.232 178.055 175.800 0.039 0.000 1.096 179 F CA 1.602 59.615 58.000 0.023 0.000 1.275 179 F CB -0.887 38.126 39.000 0.023 0.000 1.008 179 F HN -0.114 nan 8.300 nan 0.000 0.480 180 Q N 0.055 119.811 119.800 -0.075 0.000 2.181 180 Q HA -0.223 4.101 4.340 -0.028 0.000 0.205 180 Q C 2.069 177.979 176.000 -0.151 0.000 0.980 180 Q CA 1.884 57.611 55.803 -0.127 0.000 0.862 180 Q CB -0.320 28.412 28.738 -0.009 0.000 0.905 180 Q HN 0.578 nan 8.270 nan 0.000 0.429 181 E N 0.633 120.765 120.200 -0.113 0.000 2.058 181 E HA -0.195 4.138 4.350 -0.028 0.000 0.194 181 E C 2.057 178.586 176.600 -0.118 0.000 0.997 181 E CA 0.973 57.313 56.400 -0.100 0.000 0.801 181 E CB -0.165 29.498 29.700 -0.062 0.000 0.746 181 E HN 0.358 nan 8.360 nan 0.000 0.450 182 L N 0.621 121.735 121.223 -0.181 0.000 2.042 182 L HA -0.199 4.124 4.340 -0.028 0.000 0.210 182 L C 2.522 179.277 176.870 -0.190 0.000 1.076 182 L CA 0.855 55.579 54.840 -0.195 0.000 0.749 182 L CB -0.552 41.360 42.059 -0.244 0.000 0.893 182 L HN 0.065 nan 8.230 nan 0.000 0.432 183 V N 0.018 119.754 119.914 -0.296 0.000 2.358 183 V HA -0.250 3.853 4.120 -0.028 0.000 0.246 183 V C 2.409 178.589 176.094 0.143 0.000 1.047 183 V CA 1.429 63.688 62.300 -0.068 0.000 1.035 183 V CB -0.297 31.460 31.823 -0.109 0.000 0.658 183 V HN 0.335 nan 8.190 nan 0.000 0.452 184 L N -0.491 120.770 121.223 0.063 0.000 2.046 184 L HA -0.194 4.129 4.340 -0.028 0.000 0.208 184 L C 2.586 179.600 176.870 0.240 0.000 1.077 184 L CA 1.721 56.658 54.840 0.162 0.000 0.747 184 L CB -0.577 41.427 42.059 -0.092 0.000 0.896 184 L HN 0.285 nan 8.230 nan 0.000 0.432 185 K N -0.053 120.416 120.400 0.115 0.000 2.097 185 K HA -0.100 4.203 4.320 -0.028 0.000 0.205 185 K C 2.221 178.905 176.600 0.142 0.000 1.050 185 K CA 1.262 57.620 56.287 0.119 0.000 0.938 185 K CB -0.212 32.315 32.500 0.045 0.000 0.718 185 K HN 0.267 nan 8.250 nan 0.000 0.442 186 A N 1.481 124.383 122.820 0.137 0.000 1.930 186 A HA -0.050 4.253 4.320 -0.028 0.000 0.217 186 A C 2.357 180.145 177.584 0.340 0.000 1.175 186 A CA 1.607 53.732 52.037 0.146 0.000 0.627 186 A CB -0.575 18.390 19.000 -0.058 0.000 0.815 186 A HN 0.308 nan 8.150 nan 0.000 0.443 187 A N 0.056 123.141 122.820 0.442 0.000 1.902 187 A HA 0.140 4.443 4.320 -0.028 0.000 0.217 187 A C 2.504 180.183 177.584 0.159 0.000 1.181 187 A CA 2.108 54.326 52.037 0.301 0.000 0.623 187 A CB -1.021 18.100 19.000 0.201 0.000 0.818 187 A HN 1.024 nan 8.150 nan 0.000 0.443 188 A N -0.094 122.842 122.820 0.193 0.000 1.877 188 A HA -0.182 4.121 4.320 -0.028 0.000 0.216 188 A C 2.243 179.874 177.584 0.078 0.000 1.186 188 A CA 1.608 53.715 52.037 0.115 0.000 0.620 188 A CB -0.492 18.644 19.000 0.227 0.000 0.822 188 A HN 0.567 nan 8.150 nan 0.000 0.443 189 R N -0.502 120.059 120.500 0.101 0.000 2.083 189 R HA -0.101 4.222 4.340 -0.028 0.000 0.237 189 R C 2.471 178.806 176.300 0.059 0.000 1.137 189 R CA 1.328 57.468 56.100 0.068 0.000 0.951 189 R CB -0.513 29.823 30.300 0.060 0.000 0.851 189 R HN 0.510 nan 8.270 nan 0.000 0.434 190 A N 0.313 123.191 122.820 0.097 0.000 1.930 190 A HA -0.169 4.134 4.320 -0.028 0.000 0.217 190 A C 2.191 179.786 177.584 0.018 0.000 1.175 190 A CA 1.787 53.873 52.037 0.082 0.000 0.627 190 A CB -0.524 18.581 19.000 0.176 0.000 0.815 190 A HN 0.325 nan 8.150 nan 0.000 0.443 191 S N -0.619 115.077 115.700 -0.006 0.000 2.387 191 S HA -0.042 4.411 4.470 -0.028 0.000 0.226 191 S C 1.921 176.490 174.600 -0.053 0.000 1.026 191 S CA 1.191 59.353 58.200 -0.064 0.000 0.972 191 S CB -0.452 62.681 63.200 -0.111 0.000 0.814 191 S HN 0.482 nan 8.310 nan 0.000 0.477 192 L N 1.000 122.207 121.223 -0.026 0.000 2.083 192 L HA -0.027 4.296 4.340 -0.028 0.000 0.209 192 L C 2.927 179.786 176.870 -0.018 0.000 1.083 192 L CA 1.212 56.039 54.840 -0.021 0.000 0.752 192 L CB -0.582 41.476 42.059 -0.002 0.000 0.899 192 L HN 0.432 nan 8.230 nan 0.000 0.433 193 A N -0.410 122.404 122.820 -0.009 0.000 1.930 193 A HA -0.171 4.132 4.320 -0.028 0.000 0.217 193 A C 2.333 179.906 177.584 -0.019 0.000 1.175 193 A CA 2.150 54.182 52.037 -0.008 0.000 0.627 193 A CB -0.613 18.389 19.000 0.003 0.000 0.815 193 A HN 0.499 nan 8.150 nan 0.000 0.443 194 T N -6.134 108.403 114.554 -0.029 0.000 3.000 194 T HA 0.431 4.764 4.350 -0.028 0.000 0.248 194 T C 1.491 176.155 174.700 -0.060 0.000 1.034 194 T CA 1.120 63.196 62.100 -0.040 0.000 1.060 194 T CB 0.389 69.231 68.868 -0.043 0.000 0.983 194 T HN 1.684 nan 8.240 nan 0.000 0.482 195 G N 1.052 109.809 108.800 -0.072 0.000 2.176 195 G HA2 -0.228 3.716 3.960 -0.028 0.000 0.253 195 G HA3 -0.228 3.716 3.960 -0.028 0.000 0.253 195 G C 0.097 174.914 174.900 -0.138 0.000 0.979 195 G CA -0.010 45.034 45.100 -0.094 0.000 0.641 195 G HN 0.719 nan 8.290 nan 0.000 0.530 196 V N 3.633 123.461 119.914 -0.143 0.000 2.614 196 V HA 0.404 4.507 4.120 -0.028 0.000 0.291 196 V C -0.762 175.173 176.094 -0.265 0.000 1.049 196 V CA -0.779 61.403 62.300 -0.196 0.000 1.038 196 V CB 1.328 33.055 31.823 -0.160 0.000 0.980 196 V HN 0.281 nan 8.190 nan 0.000 0.481 197 P HA 0.271 nan 4.420 nan 0.000 0.274 197 P C -0.997 176.093 177.300 -0.351 0.000 1.256 197 P CA -0.207 62.565 63.100 -0.548 0.000 0.795 197 P CB 1.174 32.043 31.700 -1.385 0.000 1.038 198 V N 0.171 119.949 119.914 -0.227 0.000 2.555 198 V HA 0.556 4.659 4.120 -0.028 0.000 0.302 198 V C 0.341 176.474 176.094 0.065 0.000 1.038 198 V CA -0.197 62.020 62.300 -0.138 0.000 0.887 198 V CB 1.683 33.321 31.823 -0.309 0.000 0.991 198 V HN 0.698 nan 8.190 nan 0.000 0.434 199 T N 2.536 117.145 114.554 0.091 0.000 2.912 199 T HA 0.687 5.020 4.350 -0.028 0.000 0.299 199 T C -0.564 174.215 174.700 0.131 0.000 1.052 199 T CA -0.139 62.061 62.100 0.166 0.000 0.996 199 T CB 1.624 70.607 68.868 0.191 0.000 1.070 199 T HN 1.035 nan 8.240 nan 0.000 0.465 200 T N 1.228 115.864 114.554 0.137 0.000 2.887 200 T HA 0.555 4.888 4.350 -0.028 0.000 0.288 200 T C -0.703 174.051 174.700 0.089 0.000 1.021 200 T CA -0.735 61.460 62.100 0.159 0.000 1.000 200 T CB 1.250 70.243 68.868 0.209 0.000 1.034 200 T HN 0.784 nan 8.240 nan 0.000 0.467 201 H N 1.489 120.583 119.070 0.039 0.000 2.527 201 H HA 0.602 5.147 4.556 -0.019 0.000 0.321 201 H C 0.219 175.581 175.328 0.057 0.000 1.087 201 H CA -0.153 55.894 56.048 -0.002 0.000 1.337 201 H CB 0.905 30.789 29.762 0.204 0.000 1.440 201 H HN 1.007 nan 8.280 nan 0.000 0.490 202 T N 1.765 116.250 114.554 -0.116 0.000 2.916 202 T HA 0.657 4.990 4.350 -0.028 0.000 0.292 202 T C -0.369 174.284 174.700 -0.080 0.000 1.064 202 T CA -0.859 61.243 62.100 0.003 0.000 1.011 202 T CB 1.495 70.387 68.868 0.040 0.000 1.152 202 T HN 0.724 nan 8.240 nan 0.000 0.510 203 A N 0.804 123.628 122.820 0.006 0.000 2.478 203 A HA 0.699 5.002 4.320 -0.028 0.000 0.327 203 A C 1.529 179.094 177.584 -0.031 0.000 1.431 203 A CA -0.260 51.770 52.037 -0.011 0.000 1.014 203 A CB -0.697 18.309 19.000 0.011 0.000 1.143 203 A HN 1.288 nan 8.150 nan 0.000 0.532 204 A N 2.054 124.866 122.820 -0.014 0.000 2.019 204 A HA -0.075 4.228 4.320 -0.028 0.000 0.219 204 A C 2.388 179.863 177.584 -0.182 0.000 1.164 204 A CA 2.014 54.030 52.037 -0.035 0.000 0.644 204 A CB -0.601 18.446 19.000 0.079 0.000 0.805 204 A HN 1.490 nan 8.150 nan 0.000 0.449 205 S N -0.411 115.223 115.700 -0.110 0.000 2.442 205 S HA -0.184 4.270 4.470 -0.028 0.000 0.236 205 S C 1.527 176.028 174.600 -0.166 0.000 1.007 205 S CA 1.292 59.413 58.200 -0.131 0.000 0.965 205 S CB -0.415 62.746 63.200 -0.066 0.000 0.773 205 S HN 0.715 nan 8.310 nan 0.000 0.504 206 Q N 0.405 120.114 119.800 -0.152 0.000 2.360 206 Q HA 0.301 4.624 4.340 -0.028 0.000 0.202 206 Q C -0.277 175.609 176.000 -0.190 0.000 0.915 206 Q CA -0.245 55.476 55.803 -0.136 0.000 0.943 206 Q CB 0.065 28.759 28.738 -0.072 0.000 1.064 206 Q HN 0.539 nan 8.270 nan 0.000 0.511 207 R N 0.445 120.723 120.500 -0.370 0.000 3.531 207 R HA -0.188 4.135 4.340 -0.028 0.000 0.280 207 R C -0.270 175.990 176.300 -0.066 0.000 1.130 207 R CA 0.532 56.326 56.100 -0.510 0.000 0.757 207 R CB -1.745 28.312 30.300 -0.405 0.000 1.218 207 R HN 0.265 nan 8.270 nan 0.000 0.454 208 D N 0.024 120.408 120.400 -0.026 0.000 2.190 208 D HA -0.120 4.504 4.640 -0.028 0.000 0.200 208 D C 2.079 178.410 176.300 0.053 0.000 0.992 208 D CA 1.779 55.790 54.000 0.019 0.000 0.854 208 D CB -0.344 40.471 40.800 0.024 0.000 0.936 208 D HN 0.599 nan 8.370 nan 0.000 0.462 209 G N 0.712 109.615 108.800 0.171 0.000 2.475 209 G HA2 -0.303 3.640 3.960 -0.028 0.000 0.220 209 G HA3 -0.303 3.640 3.960 -0.028 0.000 0.220 209 G C 1.451 176.309 174.900 -0.070 0.000 1.125 209 G CA 0.782 45.907 45.100 0.042 0.000 0.755 209 G HN 0.340 nan 8.290 nan 0.000 0.565 210 E N -0.299 119.933 120.200 0.054 0.000 2.047 210 E HA -0.162 4.171 4.350 -0.028 0.000 0.191 210 E C 2.419 178.984 176.600 -0.059 0.000 0.987 210 E CA 1.042 57.435 56.400 -0.011 0.000 0.799 210 E CB -0.202 29.540 29.700 0.070 0.000 0.752 210 E HN 0.590 nan 8.360 nan 0.000 0.449 211 Q N 0.928 120.693 119.800 -0.057 0.000 2.079 211 Q HA -0.218 4.105 4.340 -0.028 0.000 0.200 211 Q C 2.150 178.040 176.000 -0.183 0.000 0.974 211 Q CA 1.306 57.054 55.803 -0.092 0.000 0.840 211 Q CB 0.127 28.820 28.738 -0.074 0.000 0.898 211 Q HN 0.317 nan 8.270 nan 0.000 0.430 212 Q N -0.079 119.583 119.800 -0.229 0.000 2.020 212 Q HA -0.176 4.147 4.340 -0.028 0.000 0.202 212 Q C 2.154 177.818 176.000 -0.560 0.000 0.982 212 Q CA 1.488 57.003 55.803 -0.480 0.000 0.838 212 Q CB -0.277 28.257 28.738 -0.340 0.000 0.899 212 Q HN 0.477 nan 8.270 nan 0.000 0.423 213 A N 1.332 123.995 122.820 -0.261 0.000 1.892 213 A HA -0.236 4.067 4.320 -0.028 0.000 0.218 213 A C 2.343 179.962 177.584 0.057 0.000 1.188 213 A CA 1.896 53.894 52.037 -0.065 0.000 0.631 213 A CB -1.023 17.762 19.000 -0.358 0.000 0.822 213 A HN 0.434 nan 8.150 nan 0.000 0.447 214 A N -0.156 122.641 122.820 -0.038 0.000 1.883 214 A HA -0.139 4.164 4.320 -0.028 0.000 0.217 214 A C 2.149 179.724 177.584 -0.015 0.000 1.186 214 A CA 1.708 53.742 52.037 -0.006 0.000 0.624 214 A CB -0.648 18.334 19.000 -0.030 0.000 0.822 214 A HN 0.531 nan 8.150 nan 0.000 0.444 215 I N -1.792 118.708 120.570 -0.116 0.000 2.252 215 I HA -0.204 3.949 4.170 -0.028 0.000 0.245 215 I C 2.220 178.337 176.117 0.000 0.000 1.102 215 I CA 1.042 62.272 61.300 -0.117 0.000 1.385 215 I CB -0.383 37.476 38.000 -0.236 0.000 1.064 215 I HN 0.251 nan 8.210 nan 0.000 0.414 216 F N 1.400 121.390 119.950 0.067 0.000 2.102 216 F HA -0.175 4.333 4.527 -0.031 0.000 0.298 216 F C 2.556 178.407 175.800 0.086 0.000 1.105 216 F CA 1.271 59.326 58.000 0.091 0.000 1.239 216 F CB -0.971 38.119 39.000 0.150 0.000 0.991 216 F HN 0.089 nan 8.300 nan 0.000 0.474 217 E N -0.166 120.207 120.200 0.288 0.000 2.150 217 E HA -0.162 4.171 4.350 -0.028 0.000 0.193 217 E C 2.279 178.949 176.600 0.116 0.000 0.985 217 E CA 1.310 57.819 56.400 0.183 0.000 0.814 217 E CB -0.284 29.520 29.700 0.173 0.000 0.752 217 E HN 0.392 nan 8.360 nan 0.000 0.466 218 S N 0.928 116.687 115.700 0.098 0.000 2.440 218 S HA -0.149 4.305 4.470 -0.028 0.000 0.238 218 S C 1.618 176.259 174.600 0.069 0.000 1.010 218 S CA 0.918 59.157 58.200 0.066 0.000 0.972 218 S CB 0.010 63.235 63.200 0.042 0.000 0.774 218 S HN 0.133 nan 8.310 nan 0.000 0.501 219 E N 0.520 120.779 120.200 0.099 0.000 2.481 219 E HA 0.237 4.570 4.350 -0.028 0.000 0.198 219 E C 1.245 177.891 176.600 0.076 0.000 1.027 219 E CA 0.520 56.974 56.400 0.090 0.000 0.900 219 E CB 0.319 30.092 29.700 0.122 0.000 0.993 219 E HN 0.710 nan 8.360 nan 0.000 0.482 220 G N 1.945 110.792 108.800 0.078 0.000 2.137 220 G HA2 -0.268 3.676 3.960 -0.028 0.000 0.237 220 G HA3 -0.268 3.676 3.960 -0.028 0.000 0.237 220 G C 0.004 174.929 174.900 0.042 0.000 1.002 220 G CA 0.314 45.446 45.100 0.053 0.000 0.702 220 G HN 0.218 nan 8.290 nan 0.000 0.515 221 L N 1.652 122.913 121.223 0.065 0.000 2.380 221 L HA 0.691 5.014 4.340 -0.028 0.000 0.273 221 L C 1.020 177.886 176.870 -0.006 0.000 1.138 221 L CA 0.310 55.162 54.840 0.021 0.000 0.832 221 L CB 1.363 43.431 42.059 0.014 0.000 1.124 221 L HN 0.331 nan 8.230 nan 0.000 0.454 222 S N 5.743 121.411 115.700 -0.053 0.000 2.533 222 S HA 0.234 4.687 4.470 -0.028 0.000 0.282 222 S C -1.552 172.943 174.600 -0.174 0.000 1.304 222 S CA -0.912 57.231 58.200 -0.095 0.000 1.063 222 S CB 0.656 63.805 63.200 -0.086 0.000 0.881 222 S HN 0.625 nan 8.310 nan 0.000 0.493 223 P HA -0.112 nan 4.420 nan 0.000 0.218 223 P C 1.360 178.399 177.300 -0.434 0.000 1.146 223 P CA 1.193 63.818 63.100 -0.791 0.000 0.813 223 P CB -0.138 30.770 31.700 -1.320 0.000 0.778 224 S N -1.614 113.950 115.700 -0.226 0.000 2.555 224 S HA -0.014 4.440 4.470 -0.028 0.000 0.230 224 S C 1.680 176.298 174.600 0.030 0.000 0.978 224 S CA 0.405 58.560 58.200 -0.076 0.000 0.934 224 S CB -0.639 62.528 63.200 -0.055 0.000 0.766 224 S HN 0.017 nan 8.310 nan 0.000 0.533 225 R N 0.698 121.179 120.500 -0.031 0.000 2.317 225 R HA 0.359 4.682 4.340 -0.028 0.000 0.208 225 R C -0.460 175.887 176.300 0.078 0.000 0.914 225 R CA 0.108 56.187 56.100 -0.035 0.000 1.060 225 R CB 0.094 30.317 30.300 -0.128 0.000 1.015 225 R HN 0.349 nan 8.270 nan 0.000 0.498 226 V N 0.525 120.551 119.914 0.186 0.000 2.531 226 V HA 0.202 4.306 4.120 -0.028 0.000 0.301 226 V C -0.524 175.734 176.094 0.274 0.000 1.034 226 V CA -1.209 61.211 62.300 0.198 0.000 0.865 226 V CB 2.452 34.372 31.823 0.162 0.000 0.995 226 V HN 0.116 nan 8.190 nan 0.000 0.424 227 C N 7.161 126.586 119.300 0.208 0.000 2.264 227 C HA 0.562 5.005 4.460 -0.028 0.000 0.324 227 C C 0.016 175.037 174.990 0.051 0.000 1.267 227 C CA -0.690 58.307 59.018 -0.035 0.000 1.618 227 C CB -0.536 27.032 27.740 -0.287 0.000 2.278 227 C HN 0.699 nan 8.230 nan 0.000 0.499 228 I N 7.069 127.654 120.570 0.025 0.000 2.278 228 I HA 0.260 4.413 4.170 -0.028 0.000 0.296 228 I C 1.242 177.345 176.117 -0.024 0.000 1.121 228 I CA 0.599 61.905 61.300 0.009 0.000 1.267 228 I CB -0.245 37.712 38.000 -0.070 0.000 1.447 228 I HN 0.905 nan 8.210 nan 0.000 0.509 229 G N 4.452 113.226 108.800 -0.043 0.000 2.557 229 G HA2 0.231 4.175 3.960 -0.028 0.000 0.292 229 G HA3 0.231 4.175 3.960 -0.028 0.000 0.292 229 G C 0.363 175.157 174.900 -0.177 0.000 1.237 229 G CA -0.252 44.761 45.100 -0.145 0.000 0.978 229 G HN 0.743 nan 8.290 nan 0.000 0.498 230 H N -1.352 117.644 119.070 -0.124 0.000 2.781 230 H HA -0.149 4.389 4.556 -0.031 0.000 0.301 230 H C 1.918 177.283 175.328 0.061 0.000 1.124 230 H CA 0.568 56.538 56.048 -0.131 0.000 1.154 230 H CB -1.697 27.846 29.762 -0.366 0.000 1.355 230 H HN 0.295 nan 8.280 nan 0.000 0.385 231 S N 0.118 115.904 115.700 0.144 0.000 2.561 231 S HA -0.073 4.380 4.470 -0.028 0.000 0.225 231 S C 1.527 176.207 174.600 0.133 0.000 0.977 231 S CA 0.744 59.028 58.200 0.141 0.000 0.926 231 S CB 0.127 63.368 63.200 0.069 0.000 0.769 231 S HN 0.629 nan 8.310 nan 0.000 0.533 232 D N 0.700 121.177 120.400 0.129 0.000 2.349 232 D HA -0.029 4.594 4.640 -0.028 0.000 0.224 232 D C 0.397 176.698 176.300 0.003 0.000 1.029 232 D CA 0.267 54.298 54.000 0.052 0.000 0.879 232 D CB -0.202 40.602 40.800 0.007 0.000 0.906 232 D HN 0.150 nan 8.370 nan 0.000 0.528 233 D N 0.021 120.466 120.400 0.075 0.000 2.340 233 D HA -0.001 4.622 4.640 -0.028 0.000 0.220 233 D C 0.176 176.496 176.300 0.034 0.000 1.039 233 D CA 0.465 54.491 54.000 0.042 0.000 0.866 233 D CB 0.450 41.308 40.800 0.096 0.000 0.913 233 D HN 0.114 nan 8.370 nan 0.000 0.523 234 T N -0.046 114.544 114.554 0.060 0.000 2.895 234 T HA 0.156 4.490 4.350 -0.028 0.000 0.283 234 T C 0.204 174.934 174.700 0.050 0.000 1.014 234 T CA -0.701 61.426 62.100 0.045 0.000 1.037 234 T CB 1.314 70.215 68.868 0.054 0.000 1.006 234 T HN -0.167 nan 8.240 nan 0.000 0.468 235 D N 1.774 122.193 120.400 0.032 0.000 2.363 235 D HA 0.052 4.676 4.640 -0.028 0.000 0.214 235 D C -0.029 176.298 176.300 0.046 0.000 1.093 235 D CA -0.095 53.926 54.000 0.036 0.000 0.837 235 D CB 0.359 41.171 40.800 0.020 0.000 0.948 235 D HN 0.486 nan 8.370 nan 0.000 0.507 236 D N 1.898 122.332 120.400 0.056 0.000 2.455 236 D HA -0.028 4.595 4.640 -0.028 0.000 0.234 236 D C 1.308 177.678 176.300 0.118 0.000 1.224 236 D CA -0.319 53.723 54.000 0.070 0.000 0.999 236 D CB 0.548 41.374 40.800 0.043 0.000 1.072 236 D HN -0.055 nan 8.370 nan 0.000 0.514 237 L N 3.601 124.874 121.223 0.083 0.000 2.083 237 L HA -0.183 4.141 4.340 -0.028 0.000 0.209 237 L C 2.290 179.204 176.870 0.073 0.000 1.083 237 L CA 2.036 56.922 54.840 0.077 0.000 0.752 237 L CB -0.803 41.293 42.059 0.061 0.000 0.899 237 L HN 0.416 nan 8.230 nan 0.000 0.433 238 S N -1.692 114.055 115.700 0.078 0.000 2.399 238 S HA -0.286 4.167 4.470 -0.028 0.000 0.231 238 S C 2.109 176.756 174.600 0.079 0.000 1.022 238 S CA 1.085 59.325 58.200 0.067 0.000 0.983 238 S CB -1.279 61.959 63.200 0.063 0.000 0.803 238 S HN 0.617 nan 8.310 nan 0.000 0.480 239 Y N 2.726 123.017 120.300 -0.015 0.000 2.128 239 Y HA -0.066 4.466 4.550 -0.029 0.000 0.284 239 Y C 1.885 177.758 175.900 -0.045 0.000 1.154 239 Y CA 1.508 59.591 58.100 -0.028 0.000 1.149 239 Y CB -0.535 37.910 38.460 -0.025 0.000 0.976 239 Y HN 0.230 nan 8.280 nan 0.000 0.505 240 L N -0.199 120.916 121.223 -0.179 0.000 2.027 240 L HA -0.187 4.136 4.340 -0.028 0.000 0.206 240 L C 2.691 179.397 176.870 -0.274 0.000 1.074 240 L CA 1.923 56.586 54.840 -0.295 0.000 0.745 240 L CB -1.309 40.686 42.059 -0.108 0.000 0.898 240 L HN 0.383 nan 8.230 nan 0.000 0.433 241 T N -2.105 112.345 114.554 -0.174 0.000 2.788 241 T HA -0.140 4.194 4.350 -0.028 0.000 0.268 241 T C 1.975 176.500 174.700 -0.293 0.000 1.044 241 T CA 0.984 62.936 62.100 -0.246 0.000 1.139 241 T CB -0.449 68.412 68.868 -0.012 0.000 0.867 241 T HN 0.307 nan 8.240 nan 0.000 0.454 242 A N 1.583 124.306 122.820 -0.162 0.000 1.933 242 A HA 0.156 4.460 4.320 -0.028 0.000 0.218 242 A C 2.451 179.956 177.584 -0.131 0.000 1.175 242 A CA 1.328 53.300 52.037 -0.108 0.000 0.628 242 A CB -0.871 18.101 19.000 -0.047 0.000 0.814 242 A HN 0.545 nan 8.150 nan 0.000 0.444 243 L N -0.986 120.110 121.223 -0.211 0.000 2.072 243 L HA -0.130 4.194 4.340 -0.028 0.000 0.205 243 L C 3.117 179.944 176.870 -0.072 0.000 1.079 243 L CA 0.924 55.679 54.840 -0.143 0.000 0.752 243 L CB -0.553 41.305 42.059 -0.334 0.000 0.906 243 L HN 0.422 nan 8.230 nan 0.000 0.436 244 A N 0.238 122.887 122.820 -0.286 0.000 1.908 244 A HA -0.223 4.081 4.320 -0.028 0.000 0.218 244 A C 2.485 179.842 177.584 -0.379 0.000 1.181 244 A CA 1.854 53.644 52.037 -0.411 0.000 0.627 244 A CB -0.770 17.733 19.000 -0.827 0.000 0.818 244 A HN 0.407 nan 8.150 nan 0.000 0.445 245 A N -0.505 122.059 122.820 -0.427 0.000 2.070 245 A HA -0.123 4.180 4.320 -0.028 0.000 0.220 245 A C 2.125 179.714 177.584 0.009 0.000 1.159 245 A CA 1.443 53.437 52.037 -0.071 0.000 0.656 245 A CB -0.372 18.636 19.000 0.013 0.000 0.800 245 A HN 0.572 nan 8.150 nan 0.000 0.453 246 R N -1.822 118.681 120.500 0.004 0.000 2.297 246 R HA 0.239 4.562 4.340 -0.028 0.000 0.197 246 R C 1.283 177.536 176.300 -0.078 0.000 0.943 246 R CA 0.606 56.726 56.100 0.034 0.000 1.038 246 R CB 0.104 30.500 30.300 0.159 0.000 0.957 246 R HN 0.636 nan 8.270 nan 0.000 0.484 247 G N -0.714 108.033 108.800 -0.089 0.000 2.192 247 G HA2 -0.251 3.692 3.960 -0.028 0.000 0.193 247 G HA3 -0.251 3.692 3.960 -0.028 0.000 0.193 247 G C -0.262 174.505 174.900 -0.223 0.000 0.999 247 G CA -0.676 44.333 45.100 -0.152 0.000 0.659 247 G HN 0.165 nan 8.290 nan 0.000 0.503 248 Y N 1.163 121.431 120.300 -0.053 0.000 2.480 248 Y HA 0.468 5.001 4.550 -0.028 0.000 0.338 248 Y C 1.361 177.205 175.900 -0.093 0.000 1.220 248 Y CA -0.410 57.657 58.100 -0.056 0.000 1.430 248 Y CB 0.476 38.898 38.460 -0.064 0.000 1.311 248 Y HN 0.006 nan 8.280 nan 0.000 0.575 249 L N 4.486 125.732 121.223 0.039 0.000 2.371 249 L HA 0.177 4.500 4.340 -0.028 0.000 0.272 249 L C -0.203 176.619 176.870 -0.081 0.000 1.124 249 L CA -0.273 54.509 54.840 -0.096 0.000 0.816 249 L CB 0.607 42.467 42.059 -0.332 0.000 1.129 249 L HN 0.484 nan 8.230 nan 0.000 0.448 250 I N 2.152 122.661 120.570 -0.103 0.000 2.355 250 I HA 0.277 4.430 4.170 -0.028 0.000 0.288 250 I C 0.751 176.818 176.117 -0.084 0.000 0.999 250 I CA -0.377 60.870 61.300 -0.089 0.000 1.163 250 I CB 1.277 39.227 38.000 -0.083 0.000 1.316 250 I HN 0.564 nan 8.210 nan 0.000 0.454 251 G N 7.475 116.233 108.800 -0.071 0.000 2.457 251 G HA2 0.494 4.437 3.960 -0.028 0.000 0.316 251 G HA3 0.494 4.437 3.960 -0.028 0.000 0.316 251 G C -0.117 174.782 174.900 -0.001 0.000 1.030 251 G CA -0.392 44.674 45.100 -0.056 0.000 1.073 251 G HN 0.543 nan 8.290 nan 0.000 0.430 252 L N 3.375 124.607 121.223 0.015 0.000 2.397 252 L HA 0.258 4.581 4.340 -0.028 0.000 0.263 252 L C 0.234 177.149 176.870 0.075 0.000 1.136 252 L CA -0.539 54.335 54.840 0.056 0.000 1.019 252 L CB 0.686 42.778 42.059 0.055 0.000 1.352 252 L HN 0.676 nan 8.230 nan 0.000 0.420 253 D N -1.448 119.015 120.400 0.104 0.000 2.500 253 D HA -0.042 4.582 4.640 -0.028 0.000 0.217 253 D C 0.851 177.186 176.300 0.057 0.000 1.159 253 D CA -0.028 54.000 54.000 0.045 0.000 0.828 253 D CB 0.284 41.030 40.800 -0.090 0.000 1.039 253 D HN 0.466 nan 8.370 nan 0.000 0.512 254 H N 0.610 119.589 119.070 -0.151 0.000 2.674 254 H HA 0.297 4.838 4.556 -0.025 0.000 0.235 254 H C 0.808 176.096 175.328 -0.066 0.000 1.330 254 H CA -0.752 55.126 56.048 -0.283 0.000 1.052 254 H CB -0.460 28.756 29.762 -0.910 0.000 1.954 254 H HN -0.124 nan 8.280 nan 0.000 0.566 255 I N 1.419 122.033 120.570 0.073 0.000 2.194 255 I HA -0.133 4.020 4.170 -0.028 0.000 0.246 255 I C -0.701 175.469 176.117 0.089 0.000 1.093 255 I CA 0.689 62.066 61.300 0.128 0.000 1.355 255 I CB -2.113 36.048 38.000 0.269 0.000 1.046 255 I HN 0.273 nan 8.210 nan 0.000 0.413 256 P HA -0.109 nan 4.420 nan 0.000 0.245 256 P C 0.112 177.392 177.300 -0.033 0.000 1.212 256 P CA 0.386 63.137 63.100 -0.583 0.000 0.774 256 P CB -0.334 30.622 31.700 -1.239 0.000 0.999 257 Y N 1.050 121.316 120.300 -0.057 0.000 2.637 257 Y HA 0.325 4.856 4.550 -0.031 0.000 0.350 257 Y C 1.102 176.998 175.900 -0.008 0.000 1.069 257 Y CA 0.378 58.486 58.100 0.014 0.000 1.397 257 Y CB -0.034 38.446 38.460 0.034 0.000 1.163 257 Y HN -0.109 nan 8.280 nan 0.000 0.527 258 S N 1.665 117.426 115.700 0.101 0.000 2.535 258 S HA 0.700 5.153 4.470 -0.028 0.000 0.272 258 S C -0.104 174.526 174.600 0.051 0.000 1.149 258 S CA -0.107 58.141 58.200 0.080 0.000 0.888 258 S CB 0.938 64.200 63.200 0.102 0.000 1.110 258 S HN 0.615 nan 8.310 nan 0.000 0.463 259 A N 4.043 126.891 122.820 0.047 0.000 2.390 259 A HA 0.454 4.757 4.320 -0.028 0.000 0.232 259 A C 0.485 178.090 177.584 0.036 0.000 1.233 259 A CA -0.273 51.787 52.037 0.037 0.000 0.907 259 A CB -0.459 18.563 19.000 0.037 0.000 0.967 259 A HN 0.805 nan 8.150 nan 0.000 0.512 260 I N 0.798 121.392 120.570 0.040 0.000 2.943 260 I HA 0.093 4.247 4.170 -0.028 0.000 0.296 260 I C 1.506 177.646 176.117 0.039 0.000 1.220 260 I CA 1.691 63.013 61.300 0.036 0.000 1.409 260 I CB -0.065 37.956 38.000 0.035 0.000 1.374 260 I HN 0.477 nan 8.210 nan 0.000 0.545 261 G N 5.510 114.328 108.800 0.031 0.000 2.218 261 G HA2 -0.225 3.719 3.960 -0.028 0.000 0.216 261 G HA3 -0.225 3.719 3.960 -0.028 0.000 0.216 261 G C 0.274 175.190 174.900 0.026 0.000 0.994 261 G CA 0.067 45.185 45.100 0.030 0.000 0.637 261 G HN 0.724 nan 8.290 nan 0.000 0.505 262 L N -3.052 118.186 121.223 0.025 0.000 3.088 262 L HA 0.723 5.046 4.340 -0.028 0.000 0.337 262 L C 0.685 177.567 176.870 0.020 0.000 1.293 262 L CA -0.309 54.543 54.840 0.021 0.000 0.784 262 L CB 0.375 42.447 42.059 0.022 0.000 1.215 262 L HN -0.048 nan 8.230 nan 0.000 0.581 263 E N 0.777 120.988 120.200 0.019 0.000 2.427 263 E HA -0.130 4.204 4.350 -0.028 0.000 0.196 263 E C 1.304 177.914 176.600 0.016 0.000 1.028 263 E CA 1.103 57.515 56.400 0.020 0.000 0.864 263 E CB -0.064 29.648 29.700 0.019 0.000 0.813 263 E HN 0.821 nan 8.360 nan 0.000 0.514 264 D N 0.697 121.105 120.400 0.012 0.000 2.203 264 D HA -0.244 4.380 4.640 -0.028 0.000 0.199 264 D C 0.797 177.101 176.300 0.007 0.000 0.997 264 D CA 0.862 54.867 54.000 0.008 0.000 0.863 264 D CB -0.311 40.492 40.800 0.006 0.000 0.928 264 D HN -0.036 nan 8.370 nan 0.000 0.458 265 N N 0.165 118.871 118.700 0.010 0.000 2.448 265 N HA 0.222 4.945 4.740 -0.028 0.000 0.250 265 N C 0.733 176.253 175.510 0.018 0.000 1.136 265 N CA 0.252 53.307 53.050 0.008 0.000 0.953 265 N CB 0.909 39.402 38.487 0.010 0.000 1.251 265 N HN 0.233 nan 8.380 nan 0.000 0.502 266 A N 2.788 125.615 122.820 0.011 0.000 1.930 266 A HA -0.149 4.154 4.320 -0.028 0.000 0.217 266 A C 2.181 179.791 177.584 0.043 0.000 1.175 266 A CA 1.827 53.877 52.037 0.021 0.000 0.627 266 A CB -0.572 18.433 19.000 0.008 0.000 0.815 266 A HN 0.734 nan 8.150 nan 0.000 0.443 267 S N 0.190 115.906 115.700 0.026 0.000 2.368 267 S HA 0.068 4.521 4.470 -0.028 0.000 0.224 267 S C 2.132 176.857 174.600 0.208 0.000 1.029 267 S CA 1.256 59.492 58.200 0.059 0.000 0.988 267 S CB -0.700 62.427 63.200 -0.123 0.000 0.838 267 S HN 0.852 nan 8.310 nan 0.000 0.462 268 A N 1.886 124.783 122.820 0.128 0.000 1.898 268 A HA 0.025 4.328 4.320 -0.028 0.000 0.216 268 A C 2.452 180.088 177.584 0.088 0.000 1.181 268 A CA 1.822 53.927 52.037 0.114 0.000 0.620 268 A CB -1.244 17.789 19.000 0.055 0.000 0.819 268 A HN 0.574 nan 8.150 nan 0.000 0.442 269 S N 0.201 115.944 115.700 0.072 0.000 2.370 269 S HA -0.086 4.367 4.470 -0.028 0.000 0.226 269 S C 2.271 176.917 174.600 0.077 0.000 1.033 269 S CA 1.252 59.490 58.200 0.062 0.000 1.011 269 S CB -0.496 62.732 63.200 0.046 0.000 0.852 269 S HN 0.807 nan 8.310 nan 0.000 0.457 270 A N 1.126 124.006 122.820 0.100 0.000 1.933 270 A HA -0.001 4.302 4.320 -0.028 0.000 0.218 270 A C 2.145 179.789 177.584 0.100 0.000 1.175 270 A CA 1.352 53.453 52.037 0.107 0.000 0.628 270 A CB -0.553 18.530 19.000 0.138 0.000 0.814 270 A HN 0.430 nan 8.150 nan 0.000 0.444 271 L N -0.743 120.538 121.223 0.097 0.000 2.068 271 L HA 0.087 4.410 4.340 -0.028 0.000 0.204 271 L C 2.058 179.017 176.870 0.148 0.000 1.076 271 L CA 1.604 56.459 54.840 0.025 0.000 0.753 271 L CB -0.279 41.686 42.059 -0.156 0.000 0.910 271 L HN 0.334 nan 8.230 nan 0.000 0.439 272 L N -0.445 120.844 121.223 0.111 0.000 2.307 272 L HA 0.363 4.687 4.340 -0.028 0.000 0.211 272 L C 1.233 178.188 176.870 0.143 0.000 1.099 272 L CA 0.237 55.166 54.840 0.147 0.000 0.816 272 L CB -0.999 41.071 42.059 0.018 0.000 0.952 272 L HN 0.481 nan 8.230 nan 0.000 0.455 273 G N 1.356 110.213 108.800 0.095 0.000 2.828 273 G HA2 -0.274 3.669 3.960 -0.028 0.000 0.463 273 G HA3 -0.274 3.669 3.960 -0.028 0.000 0.463 273 G C 0.086 175.014 174.900 0.047 0.000 1.394 273 G CA -0.044 45.093 45.100 0.062 0.000 0.862 273 G HN 0.391 nan 8.290 nan 0.000 0.540 274 I N -2.772 117.816 120.570 0.031 0.000 4.009 274 I HA 0.489 4.642 4.170 -0.028 0.000 0.331 274 I C 0.853 176.978 176.117 0.013 0.000 1.462 274 I CA -0.648 60.667 61.300 0.024 0.000 1.117 274 I CB 0.238 38.249 38.000 0.019 0.000 1.091 274 I HN 0.324 nan 8.210 nan 0.000 0.410 275 R N 2.216 122.722 120.500 0.009 0.000 2.441 275 R HA 0.387 4.710 4.340 -0.028 0.000 0.284 275 R C 0.585 176.884 176.300 -0.001 0.000 1.070 275 R CA -0.077 56.020 56.100 -0.006 0.000 1.047 275 R CB 1.103 31.394 30.300 -0.014 0.000 1.016 275 R HN 0.476 nan 8.270 nan 0.000 0.477 276 S N 2.845 118.527 115.700 -0.031 0.000 2.593 276 S HA 0.005 4.459 4.470 -0.028 0.000 0.269 276 S C 1.424 176.014 174.600 -0.017 0.000 1.334 276 S CA -0.868 57.301 58.200 -0.052 0.000 1.015 276 S CB 0.493 63.590 63.200 -0.172 0.000 0.912 276 S HN 0.911 nan 8.310 nan 0.000 0.541 277 W N 1.708 122.983 121.300 -0.043 0.000 2.342 277 W HA -0.241 4.402 4.660 -0.028 0.000 0.297 277 W C 1.098 177.552 176.519 -0.107 0.000 1.213 277 W CA 1.369 58.693 57.345 -0.037 0.000 1.251 277 W CB -1.243 28.250 29.460 0.054 0.000 1.136 277 W HN 0.680 nan 8.180 nan 0.000 0.526 278 Q N 1.175 120.396 119.800 -0.964 0.000 2.096 278 Q HA -0.142 4.181 4.340 -0.028 0.000 0.204 278 Q C 2.337 178.154 176.000 -0.305 0.000 0.982 278 Q CA 3.394 58.586 55.803 -1.018 0.000 0.850 278 Q CB -1.116 26.939 28.738 -1.138 0.000 0.901 278 Q HN 0.196 nan 8.270 nan 0.000 0.422 279 T N 0.725 115.167 114.554 -0.187 0.000 2.635 279 T HA -0.209 4.124 4.350 -0.028 0.000 0.267 279 T C 1.675 176.374 174.700 -0.001 0.000 1.040 279 T CA 1.622 63.688 62.100 -0.057 0.000 1.156 279 T CB -0.248 68.590 68.868 -0.049 0.000 0.863 279 T HN 0.274 nan 8.240 nan 0.000 0.430 280 R N 1.082 121.585 120.500 0.006 0.000 2.112 280 R HA -0.124 4.199 4.340 -0.028 0.000 0.242 280 R C 2.831 179.188 176.300 0.095 0.000 1.137 280 R CA 1.598 57.721 56.100 0.039 0.000 0.944 280 R CB -0.717 29.607 30.300 0.039 0.000 0.857 280 R HN 0.417 nan 8.270 nan 0.000 0.435 281 A N 1.143 124.046 122.820 0.138 0.000 1.972 281 A HA -0.108 4.196 4.320 -0.028 0.000 0.219 281 A C 2.192 179.924 177.584 0.247 0.000 1.169 281 A CA 1.134 53.306 52.037 0.224 0.000 0.635 281 A CB -0.476 18.690 19.000 0.276 0.000 0.810 281 A HN 0.205 nan 8.150 nan 0.000 0.446 282 L N -0.583 120.769 121.223 0.215 0.000 2.275 282 L HA -0.114 4.209 4.340 -0.028 0.000 0.215 282 L C 2.242 179.179 176.870 0.111 0.000 1.119 282 L CA 0.443 55.391 54.840 0.181 0.000 0.790 282 L CB -0.402 41.746 42.059 0.148 0.000 0.919 282 L HN 0.384 nan 8.230 nan 0.000 0.443 283 L N -0.531 120.749 121.223 0.095 0.000 2.131 283 L HA -0.215 4.109 4.340 -0.028 0.000 0.210 283 L C 2.390 179.308 176.870 0.080 0.000 1.092 283 L CA 1.168 56.055 54.840 0.078 0.000 0.759 283 L CB -0.390 41.710 42.059 0.067 0.000 0.903 283 L HN 0.230 nan 8.230 nan 0.000 0.435 284 I N 0.100 120.728 120.570 0.097 0.000 2.127 284 I HA -0.342 3.811 4.170 -0.028 0.000 0.241 284 I C 2.709 178.872 176.117 0.078 0.000 1.075 284 I CA 1.543 62.896 61.300 0.088 0.000 1.334 284 I CB -0.395 37.669 38.000 0.107 0.000 1.040 284 I HN 0.224 nan 8.210 nan 0.000 0.405 285 K N 1.515 121.965 120.400 0.084 0.000 2.032 285 K HA -0.219 4.084 4.320 -0.028 0.000 0.209 285 K C 2.240 178.870 176.600 0.049 0.000 1.048 285 K CA 1.613 57.933 56.287 0.055 0.000 0.927 285 K CB -0.210 32.316 32.500 0.043 0.000 0.712 285 K HN 0.287 nan 8.250 nan 0.000 0.441 286 A N 1.499 124.355 122.820 0.059 0.000 1.873 286 A HA -0.195 4.109 4.320 -0.028 0.000 0.218 286 A C 2.190 179.819 177.584 0.075 0.000 1.193 286 A CA 1.798 53.870 52.037 0.059 0.000 0.629 286 A CB -0.813 18.223 19.000 0.061 0.000 0.826 286 A HN 0.378 nan 8.150 nan 0.000 0.447 287 L N -0.819 120.457 121.223 0.089 0.000 2.056 287 L HA -0.152 4.171 4.340 -0.028 0.000 0.207 287 L C 2.523 179.469 176.870 0.128 0.000 1.078 287 L CA 1.039 55.962 54.840 0.137 0.000 0.749 287 L CB -0.487 41.641 42.059 0.115 0.000 0.901 287 L HN 0.408 nan 8.230 nan 0.000 0.433 288 I N 0.147 120.760 120.570 0.072 0.000 2.087 288 I HA -0.380 3.774 4.170 -0.028 0.000 0.240 288 I C 2.049 178.168 176.117 0.003 0.000 1.054 288 I CA 1.575 62.894 61.300 0.032 0.000 1.311 288 I CB -0.446 37.567 38.000 0.023 0.000 1.024 288 I HN 0.292 nan 8.210 nan 0.000 0.402 289 D N 0.280 120.688 120.400 0.013 0.000 2.265 289 D HA -0.170 4.454 4.640 -0.028 0.000 0.208 289 D C 2.030 178.319 176.300 -0.017 0.000 0.977 289 D CA 0.985 54.983 54.000 -0.004 0.000 0.871 289 D CB -0.222 40.583 40.800 0.007 0.000 0.925 289 D HN 0.478 nan 8.370 nan 0.000 0.485 290 Q N -0.811 118.992 119.800 0.004 0.000 2.403 290 Q HA 0.201 4.524 4.340 -0.028 0.000 0.203 290 Q C 1.070 176.900 176.000 -0.284 0.000 0.932 290 Q CA 0.591 56.379 55.803 -0.025 0.000 0.945 290 Q CB 1.135 29.969 28.738 0.160 0.000 1.045 290 Q HN 0.322 nan 8.270 nan 0.000 0.511 291 G N 0.687 109.317 108.800 -0.283 0.000 2.144 291 G HA2 -0.262 3.681 3.960 -0.028 0.000 0.218 291 G HA3 -0.262 3.681 3.960 -0.028 0.000 0.218 291 G C -0.000 174.590 174.900 -0.516 0.000 0.988 291 G CA -0.333 44.517 45.100 -0.416 0.000 0.659 291 G HN 0.411 nan 8.290 nan 0.000 0.522 292 Y N 0.679 120.974 120.300 -0.008 0.000 2.801 292 Y HA 0.358 4.892 4.550 -0.027 0.000 0.318 292 Y C 2.434 178.324 175.900 -0.017 0.000 1.073 292 Y CA 0.087 58.179 58.100 -0.012 0.000 1.360 292 Y CB -0.196 38.257 38.460 -0.012 0.000 1.220 292 Y HN 0.439 nan 8.280 nan 0.000 0.536 293 M N -1.362 118.271 119.600 0.055 0.000 2.267 293 M HA -0.154 4.310 4.480 -0.028 0.000 0.263 293 M C 1.245 177.563 176.300 0.030 0.000 1.063 293 M CA 1.859 57.179 55.300 0.034 0.000 1.090 293 M CB -0.266 32.336 32.600 0.004 0.000 1.392 293 M HN 0.051 nan 8.290 nan 0.000 0.422 294 K N -0.026 120.398 120.400 0.040 0.000 2.459 294 K HA 0.042 4.346 4.320 -0.028 0.000 0.193 294 K C 1.190 177.800 176.600 0.018 0.000 1.030 294 K CA 0.310 56.610 56.287 0.022 0.000 1.026 294 K CB 0.271 32.784 32.500 0.022 0.000 0.809 294 K HN 0.383 nan 8.250 nan 0.000 0.504 295 Q N -0.040 119.783 119.800 0.039 0.000 2.219 295 Q HA 0.241 4.564 4.340 -0.028 0.000 0.209 295 Q C -0.090 175.887 176.000 -0.038 0.000 0.854 295 Q CA 0.206 56.012 55.803 0.005 0.000 0.960 295 Q CB 0.721 29.479 28.738 0.034 0.000 1.116 295 Q HN 0.252 nan 8.270 nan 0.000 0.500 296 I N 1.367 121.918 120.570 -0.032 0.000 2.354 296 I HA 0.326 4.479 4.170 -0.028 0.000 0.292 296 I C -0.491 175.577 176.117 -0.081 0.000 0.989 296 I CA -0.616 60.658 61.300 -0.042 0.000 1.188 296 I CB 1.290 39.288 38.000 -0.003 0.000 1.342 296 I HN -0.161 nan 8.210 nan 0.000 0.457 297 L N 7.041 128.200 121.223 -0.107 0.000 2.365 297 L HA 0.682 5.006 4.340 -0.028 0.000 0.273 297 L C -0.484 176.356 176.870 -0.051 0.000 1.000 297 L CA -1.040 53.731 54.840 -0.114 0.000 0.819 297 L CB 2.105 44.042 42.059 -0.203 0.000 1.284 297 L HN 0.381 nan 8.230 nan 0.000 0.418 298 V N -0.583 119.314 119.914 -0.028 0.000 2.680 298 V HA 0.909 5.013 4.120 -0.028 0.000 0.309 298 V C -0.383 175.746 176.094 0.058 0.000 1.052 298 V CA -0.185 62.130 62.300 0.025 0.000 0.908 298 V CB 1.775 33.622 31.823 0.039 0.000 1.001 298 V HN 0.778 nan 8.190 nan 0.000 0.431 299 S N 1.647 117.406 115.700 0.098 0.000 2.643 299 S HA 0.488 4.942 4.470 -0.028 0.000 0.270 299 S C 0.182 174.879 174.600 0.161 0.000 1.166 299 S CA -0.498 57.784 58.200 0.137 0.000 0.815 299 S CB 2.080 65.370 63.200 0.148 0.000 1.139 299 S HN 0.900 nan 8.310 nan 0.000 0.472 300 N N 0.945 119.764 118.700 0.198 0.000 2.402 300 N HA 0.031 4.754 4.740 -0.028 0.000 0.174 300 N C -0.439 175.263 175.510 0.319 0.000 1.027 300 N CA 0.510 53.707 53.050 0.245 0.000 0.891 300 N CB -0.108 38.520 38.487 0.236 0.000 1.016 300 N HN 0.748 nan 8.380 nan 0.000 0.439 301 D N -0.369 120.190 120.400 0.266 0.000 2.800 301 D HA -0.171 4.452 4.640 -0.028 0.000 0.232 301 D C -0.585 175.967 176.300 0.420 0.000 1.137 301 D CA 0.305 54.476 54.000 0.285 0.000 0.718 301 D CB -1.270 39.476 40.800 -0.089 0.000 1.084 301 D HN 0.364 nan 8.370 nan 0.000 0.432 302 W N -0.479 120.878 121.300 0.096 0.000 2.183 302 W HA 0.496 5.143 4.660 -0.021 0.000 0.348 302 W C 0.070 176.483 176.519 -0.177 0.000 1.257 302 W CA -0.498 56.816 57.345 -0.053 0.000 1.324 302 W CB 0.635 30.002 29.460 -0.155 0.000 1.144 302 W HN -0.016 nan 8.180 nan 0.000 0.622 303 L N 1.498 122.279 121.223 -0.737 0.000 2.415 303 L HA 0.360 4.683 4.340 -0.028 0.000 0.256 303 L C -0.090 176.313 176.870 -0.778 0.000 1.010 303 L CA -0.513 53.951 54.840 -0.628 0.000 0.826 303 L CB 1.294 43.007 42.059 -0.578 0.000 1.405 303 L HN 0.272 nan 8.230 nan 0.000 0.410 304 F N -0.403 119.529 119.950 -0.030 0.000 2.717 304 F HA 0.559 5.068 4.527 -0.030 0.000 0.295 304 F C 1.160 176.984 175.800 0.040 0.000 1.117 304 F CA -0.221 57.794 58.000 0.024 0.000 1.361 304 F CB 0.511 39.538 39.000 0.045 0.000 1.112 304 F HN 0.495 nan 8.300 nan 0.000 0.594 305 G N -0.907 107.982 108.800 0.149 0.000 2.660 305 G HA2 0.512 4.455 3.960 -0.028 0.000 0.294 305 G HA3 0.512 4.455 3.960 -0.028 0.000 0.294 305 G C -2.058 173.038 174.900 0.326 0.000 1.369 305 G CA -0.373 44.908 45.100 0.301 0.000 0.912 305 G HN -0.161 nan 8.290 nan 0.000 0.479 306 F N 1.966 122.091 119.950 0.293 0.000 3.282 306 F HA 0.326 4.829 4.527 -0.039 0.000 0.398 306 F C 0.971 176.865 175.800 0.158 0.000 1.205 306 F CA -1.467 56.599 58.000 0.109 0.000 1.273 306 F CB 1.074 40.051 39.000 -0.038 0.000 2.153 306 F HN 0.463 nan 8.300 nan 0.000 0.680 307 S N 0.130 116.014 115.700 0.307 0.000 2.478 307 S HA -0.034 4.419 4.470 -0.028 0.000 0.222 307 S C 1.405 175.775 174.600 -0.382 0.000 1.008 307 S CA 0.761 58.801 58.200 -0.266 0.000 0.928 307 S CB -0.287 62.362 63.200 -0.918 0.000 0.781 307 S HN 0.481 nan 8.310 nan 0.000 0.518 308 S N 0.063 115.696 115.700 -0.111 0.000 2.840 308 S HA 0.336 4.790 4.470 -0.028 0.000 0.235 308 S C -0.247 174.346 174.600 -0.012 0.000 0.968 308 S CA -0.559 57.623 58.200 -0.030 0.000 1.026 308 S CB -0.760 62.586 63.200 0.244 0.000 0.788 308 S HN 0.594 nan 8.310 nan 0.000 0.487 309 Y N 0.469 120.478 120.300 -0.485 0.000 3.059 309 Y HA 0.536 5.065 4.550 -0.034 0.000 0.301 309 Y C -0.300 175.391 175.900 -0.348 0.000 1.677 309 Y CA -1.757 56.044 58.100 -0.499 0.000 1.079 309 Y CB 0.774 38.644 38.460 -0.984 0.000 1.534 309 Y HN 0.120 nan 8.280 nan 0.000 0.473 310 V N 0.597 120.071 119.914 -0.733 0.000 2.999 310 V HA 0.292 4.395 4.120 -0.028 0.000 0.307 310 V C 0.061 176.029 176.094 -0.209 0.000 1.084 310 V CA -0.412 61.620 62.300 -0.446 0.000 1.155 310 V CB -0.083 31.438 31.823 -0.502 0.000 0.975 310 V HN 0.724 nan 8.190 nan 0.000 0.490 311 T N 4.212 118.695 114.554 -0.119 0.000 2.930 311 T HA 0.192 4.525 4.350 -0.028 0.000 0.306 311 T C 0.906 175.542 174.700 -0.106 0.000 1.045 311 T CA 1.038 63.099 62.100 -0.065 0.000 1.134 311 T CB -0.317 68.512 68.868 -0.065 0.000 0.961 311 T HN 1.120 nan 8.240 nan 0.000 0.545 312 N N -0.470 118.156 118.700 -0.124 0.000 2.828 312 N HA -0.201 4.523 4.740 -0.028 0.000 0.248 312 N C 0.801 176.280 175.510 -0.050 0.000 1.044 312 N CA 0.514 53.509 53.050 -0.092 0.000 0.851 312 N CB -1.236 37.200 38.487 -0.086 0.000 1.136 312 N HN 0.572 nan 8.380 nan 0.000 0.572 313 I N 0.241 120.781 120.570 -0.049 0.000 2.335 313 I HA -0.187 3.966 4.170 -0.028 0.000 0.251 313 I C 2.036 178.159 176.117 0.010 0.000 1.129 313 I CA 1.546 62.838 61.300 -0.013 0.000 1.402 313 I CB -0.090 37.909 38.000 -0.000 0.000 1.069 313 I HN 0.312 nan 8.210 nan 0.000 0.424 314 M N -0.183 119.435 119.600 0.031 0.000 2.117 314 M HA -0.210 4.253 4.480 -0.028 0.000 0.262 314 M C 1.848 178.168 176.300 0.033 0.000 1.065 314 M CA 1.707 57.027 55.300 0.034 0.000 1.114 314 M CB -1.076 31.576 32.600 0.087 0.000 1.361 314 M HN 0.252 nan 8.290 nan 0.000 0.408 315 D N 0.042 120.459 120.400 0.028 0.000 2.104 315 D HA -0.125 4.499 4.640 -0.028 0.000 0.194 315 D C 2.122 178.447 176.300 0.041 0.000 0.994 315 D CA 1.124 55.146 54.000 0.036 0.000 0.830 315 D CB -0.428 40.377 40.800 0.009 0.000 0.959 315 D HN 0.161 nan 8.370 nan 0.000 0.452 316 V N 0.974 120.902 119.914 0.022 0.000 2.332 316 V HA -0.274 3.830 4.120 -0.028 0.000 0.248 316 V C 2.521 178.640 176.094 0.042 0.000 1.055 316 V CA 1.529 63.843 62.300 0.024 0.000 1.038 316 V CB -0.438 31.391 31.823 0.010 0.000 0.651 316 V HN 0.218 nan 8.190 nan 0.000 0.450 317 M N -0.483 119.133 119.600 0.026 0.000 2.132 317 M HA -0.147 4.317 4.480 -0.028 0.000 0.263 317 M C 1.977 178.467 176.300 0.317 0.000 1.065 317 M CA 1.686 57.021 55.300 0.060 0.000 1.122 317 M CB -0.611 31.833 32.600 -0.260 0.000 1.365 317 M HN 0.303 nan 8.290 nan 0.000 0.411 318 D N 0.129 120.693 120.400 0.272 0.000 2.218 318 D HA -0.100 4.524 4.640 -0.028 0.000 0.204 318 D C 2.033 178.438 176.300 0.175 0.000 0.976 318 D CA 1.066 55.259 54.000 0.321 0.000 0.853 318 D CB -0.224 40.727 40.800 0.252 0.000 0.939 318 D HN 0.355 nan 8.370 nan 0.000 0.481 319 R N 0.197 120.768 120.500 0.119 0.000 2.115 319 R HA -0.007 4.316 4.340 -0.028 0.000 0.226 319 R C 2.365 178.700 176.300 0.059 0.000 1.100 319 R CA 0.324 56.468 56.100 0.073 0.000 0.980 319 R CB -0.108 30.224 30.300 0.053 0.000 0.875 319 R HN 0.052 nan 8.270 nan 0.000 0.445 320 V N 1.348 121.305 119.914 0.073 0.000 2.295 320 V HA -0.188 3.915 4.120 -0.028 0.000 0.246 320 V C 0.696 176.771 176.094 -0.032 0.000 1.049 320 V CA 1.445 63.768 62.300 0.039 0.000 1.024 320 V CB -0.440 31.414 31.823 0.051 0.000 0.648 320 V HN 0.334 nan 8.190 nan 0.000 0.447 321 N N -0.493 118.170 118.700 -0.061 0.000 2.762 321 N HA 0.275 4.998 4.740 -0.028 0.000 0.252 321 N C -2.195 173.166 175.510 -0.249 0.000 1.269 321 N CA -1.742 51.113 53.050 -0.325 0.000 0.799 321 N CB 1.716 39.687 38.487 -0.859 0.000 1.173 321 N HN -0.008 nan 8.380 nan 0.000 0.516 322 P HA -0.024 nan 4.420 nan 0.000 0.220 322 P C 0.412 177.662 177.300 -0.083 0.000 1.148 322 P CA 0.857 63.933 63.100 -0.040 0.000 0.803 322 P CB 0.410 32.104 31.700 -0.010 0.000 0.782 323 D N -1.008 119.310 120.400 -0.137 0.000 2.219 323 D HA -0.040 4.584 4.640 -0.028 0.000 0.205 323 D C 1.733 177.891 176.300 -0.237 0.000 0.970 323 D CA 1.503 55.425 54.000 -0.130 0.000 0.851 323 D CB -0.632 40.127 40.800 -0.068 0.000 0.943 323 D HN 0.095 nan 8.370 nan 0.000 0.488 324 G N 1.215 109.669 108.800 -0.577 0.000 2.622 324 G HA2 -0.422 3.521 3.960 -0.028 0.000 0.307 324 G HA3 -0.422 3.521 3.960 -0.028 0.000 0.307 324 G C 1.082 175.591 174.900 -0.651 0.000 1.226 324 G CA 0.625 45.083 45.100 -1.071 0.000 0.997 324 G HN 0.285 nan 8.290 nan 0.000 0.551 325 M N 1.358 120.837 119.600 -0.202 0.000 2.476 325 M HA 0.124 4.588 4.480 -0.028 0.000 0.262 325 M C 2.756 179.063 176.300 0.013 0.000 1.079 325 M CA 1.477 56.781 55.300 0.007 0.000 1.104 325 M CB -0.155 32.538 32.600 0.154 0.000 1.409 325 M HN 0.674 nan 8.290 nan 0.000 0.467 326 A N -0.476 122.324 122.820 -0.034 0.000 2.206 326 A HA -0.095 4.209 4.320 -0.028 0.000 0.211 326 A C 1.787 179.333 177.584 -0.064 0.000 1.158 326 A CA 0.395 52.399 52.037 -0.055 0.000 0.761 326 A CB -0.857 18.101 19.000 -0.070 0.000 0.801 326 A HN 0.518 nan 8.150 nan 0.000 0.473 327 F N 0.952 120.763 119.950 -0.233 0.000 2.126 327 F HA -0.238 4.273 4.527 -0.027 0.000 0.299 327 F C 1.909 177.591 175.800 -0.195 0.000 1.096 327 F CA 1.639 59.466 58.000 -0.287 0.000 1.255 327 F CB -0.035 38.724 39.000 -0.402 0.000 0.997 327 F HN 0.180 nan 8.300 nan 0.000 0.479 328 I N 1.771 122.369 120.570 0.045 0.000 2.069 328 I HA -0.248 3.905 4.170 -0.028 0.000 0.237 328 I C -0.234 175.885 176.117 0.004 0.000 1.053 328 I CA 2.045 63.379 61.300 0.057 0.000 1.311 328 I CB -3.011 35.121 38.000 0.220 0.000 1.030 328 I HN 0.136 nan 8.210 nan 0.000 0.398 329 P HA -0.115 nan 4.420 nan 0.000 0.217 329 P C 2.221 179.449 177.300 -0.120 0.000 1.150 329 P CA 1.519 64.586 63.100 -0.055 0.000 0.832 329 P CB -0.009 31.526 31.700 -0.275 0.000 0.787 330 L N -1.535 119.572 121.223 -0.193 0.000 2.131 330 L HA 0.012 4.335 4.340 -0.028 0.000 0.206 330 L C 2.814 179.515 176.870 -0.281 0.000 1.087 330 L CA 1.094 55.810 54.840 -0.207 0.000 0.767 330 L CB -0.377 41.562 42.059 -0.200 0.000 0.917 330 L HN -0.094 nan 8.230 nan 0.000 0.441 331 R N -1.065 119.127 120.500 -0.514 0.000 2.167 331 R HA 0.130 4.453 4.340 -0.028 0.000 0.195 331 R C 2.117 178.175 176.300 -0.404 0.000 1.027 331 R CA 0.623 56.324 56.100 -0.665 0.000 1.114 331 R CB -0.359 29.062 30.300 -1.465 0.000 1.075 331 R HN 0.094 nan 8.270 nan 0.000 0.538 332 V N 2.086 121.740 119.914 -0.434 0.000 2.379 332 V HA -0.152 3.951 4.120 -0.028 0.000 0.245 332 V C 2.377 178.566 176.094 0.157 0.000 1.044 332 V CA 1.316 63.607 62.300 -0.014 0.000 1.036 332 V CB -0.368 31.471 31.823 0.027 0.000 0.664 332 V HN 0.063 nan 8.190 nan 0.000 0.453 333 I N 0.176 120.794 120.570 0.080 0.000 2.252 333 I HA -0.075 4.078 4.170 -0.028 0.000 0.245 333 I C 0.080 176.261 176.117 0.107 0.000 1.102 333 I CA 1.219 62.588 61.300 0.114 0.000 1.385 333 I CB -2.549 35.526 38.000 0.125 0.000 1.064 333 I HN 0.311 nan 8.210 nan 0.000 0.414 334 P HA -0.189 nan 4.420 nan 0.000 0.216 334 P C 2.069 179.450 177.300 0.135 0.000 1.153 334 P CA 1.216 64.366 63.100 0.083 0.000 0.848 334 P CB -0.205 31.527 31.700 0.054 0.000 0.787 335 F N 0.369 120.364 119.950 0.075 0.000 2.091 335 F HA -0.209 4.301 4.527 -0.027 0.000 0.299 335 F C 1.894 177.739 175.800 0.076 0.000 1.103 335 F CA 1.612 59.684 58.000 0.121 0.000 1.228 335 F CB -0.908 38.261 39.000 0.282 0.000 0.984 335 F HN -0.248 nan 8.300 nan 0.000 0.477 336 L N -0.095 121.192 121.223 0.107 0.000 2.093 336 L HA -0.166 4.157 4.340 -0.028 0.000 0.208 336 L C 2.711 179.537 176.870 -0.073 0.000 1.085 336 L CA 1.491 56.317 54.840 -0.024 0.000 0.755 336 L CB -0.732 41.391 42.059 0.106 0.000 0.904 336 L HN 0.124 nan 8.230 nan 0.000 0.435 337 R N 0.249 120.736 120.500 -0.021 0.000 2.081 337 R HA -0.203 4.121 4.340 -0.028 0.000 0.235 337 R C 2.301 178.562 176.300 -0.065 0.000 1.131 337 R CA 1.404 57.487 56.100 -0.028 0.000 0.960 337 R CB -0.143 30.158 30.300 0.001 0.000 0.856 337 R HN 0.247 nan 8.270 nan 0.000 0.436 338 E N 0.756 120.900 120.200 -0.092 0.000 2.118 338 E HA -0.177 4.156 4.350 -0.028 0.000 0.195 338 E C 1.021 177.520 176.600 -0.169 0.000 0.992 338 E CA 1.112 57.443 56.400 -0.116 0.000 0.804 338 E CB 0.162 29.792 29.700 -0.117 0.000 0.741 338 E HN 0.174 nan 8.360 nan 0.000 0.458 339 K N -0.725 119.519 120.400 -0.260 0.000 2.505 339 K HA 0.033 4.336 4.320 -0.028 0.000 0.192 339 K C 1.111 177.628 176.600 -0.138 0.000 1.025 339 K CA 0.720 56.857 56.287 -0.249 0.000 1.086 339 K CB 0.439 32.714 32.500 -0.375 0.000 0.840 339 K HN 0.316 nan 8.250 nan 0.000 0.514 340 G N 0.536 109.275 108.800 -0.102 0.000 2.179 340 G HA2 -0.228 3.715 3.960 -0.028 0.000 0.220 340 G HA3 -0.228 3.715 3.960 -0.028 0.000 0.220 340 G C 0.127 175.000 174.900 -0.045 0.000 0.990 340 G CA -0.064 44.998 45.100 -0.063 0.000 0.646 340 G HN 0.108 nan 8.290 nan 0.000 0.517 341 V N 2.684 122.571 119.914 -0.044 0.000 2.479 341 V HA 0.341 4.444 4.120 -0.028 0.000 0.281 341 V C -1.351 174.736 176.094 -0.012 0.000 1.031 341 V CA -0.990 61.297 62.300 -0.021 0.000 1.038 341 V CB 0.979 32.798 31.823 -0.007 0.000 0.981 341 V HN 0.155 nan 8.190 nan 0.000 0.478 342 P HA 0.024 nan 4.420 nan 0.000 0.264 342 P C 0.600 177.903 177.300 0.003 0.000 1.193 342 P CA 0.153 63.250 63.100 -0.005 0.000 0.763 342 P CB 0.564 32.260 31.700 -0.007 0.000 0.810 343 Q N 3.196 123.001 119.800 0.008 0.000 2.112 343 Q HA -0.276 4.047 4.340 -0.028 0.000 0.206 343 Q C 1.327 177.338 176.000 0.018 0.000 0.987 343 Q CA 2.129 57.943 55.803 0.019 0.000 0.858 343 Q CB -0.398 28.352 28.738 0.020 0.000 0.905 343 Q HN 0.421 nan 8.270 nan 0.000 0.420 344 E N -0.883 119.323 120.200 0.010 0.000 2.118 344 E HA -0.150 4.183 4.350 -0.028 0.000 0.195 344 E C 1.969 178.569 176.600 0.001 0.000 0.992 344 E CA 1.738 58.141 56.400 0.006 0.000 0.804 344 E CB -0.290 29.412 29.700 0.002 0.000 0.741 344 E HN 0.366 nan 8.360 nan 0.000 0.458 345 T N 0.909 115.462 114.554 -0.001 0.000 2.737 345 T HA -0.073 4.261 4.350 -0.028 0.000 0.265 345 T C 1.836 176.533 174.700 -0.006 0.000 1.038 345 T CA 0.836 62.934 62.100 -0.004 0.000 1.144 345 T CB -0.242 68.624 68.868 -0.003 0.000 0.866 345 T HN 0.072 nan 8.240 nan 0.000 0.434 346 L N 0.953 122.178 121.223 0.004 0.000 2.013 346 L HA -0.174 4.150 4.340 -0.028 0.000 0.212 346 L C 3.101 179.956 176.870 -0.025 0.000 1.073 346 L CA 1.516 56.358 54.840 0.003 0.000 0.753 346 L CB -0.861 41.219 42.059 0.035 0.000 0.890 346 L HN 0.246 nan 8.230 nan 0.000 0.432 347 A N 0.532 123.348 122.820 -0.007 0.000 1.883 347 A HA -0.147 4.157 4.320 -0.028 0.000 0.217 347 A C 2.449 180.006 177.584 -0.045 0.000 1.186 347 A CA 1.825 53.852 52.037 -0.017 0.000 0.624 347 A CB -1.418 17.592 19.000 0.016 0.000 0.822 347 A HN 0.457 nan 8.150 nan 0.000 0.444 348 G N 0.029 108.811 108.800 -0.030 0.000 2.469 348 G HA2 -0.263 3.680 3.960 -0.028 0.000 0.219 348 G HA3 -0.263 3.680 3.960 -0.028 0.000 0.219 348 G C 1.509 176.377 174.900 -0.054 0.000 1.150 348 G CA 1.326 46.407 45.100 -0.033 0.000 0.763 348 G HN 0.502 nan 8.290 nan 0.000 0.561 349 I N 1.184 121.716 120.570 -0.064 0.000 2.286 349 I HA -0.105 4.049 4.170 -0.028 0.000 0.245 349 I C 3.018 179.043 176.117 -0.153 0.000 1.104 349 I CA 1.726 62.976 61.300 -0.083 0.000 1.397 349 I CB -0.173 37.793 38.000 -0.057 0.000 1.072 349 I HN 0.322 nan 8.210 nan 0.000 0.417 350 T N -3.165 111.242 114.554 -0.244 0.000 3.057 350 T HA 0.144 4.477 4.350 -0.028 0.000 0.254 350 T C 1.403 175.860 174.700 -0.404 0.000 1.094 350 T CA 0.395 62.194 62.100 -0.502 0.000 1.088 350 T CB 0.184 68.430 68.868 -1.036 0.000 0.934 350 T HN 0.110 nan 8.240 nan 0.000 0.497 351 V N 0.757 120.550 119.914 -0.201 0.000 3.029 351 V HA 0.054 4.157 4.120 -0.028 0.000 0.230 351 V C 2.748 178.816 176.094 -0.042 0.000 1.254 351 V CA 1.079 63.326 62.300 -0.090 0.000 1.276 351 V CB -0.234 31.571 31.823 -0.029 0.000 1.080 351 V HN 0.367 nan 8.190 nan 0.000 0.495 352 T N 1.120 115.652 114.554 -0.037 0.000 2.701 352 T HA -0.143 4.190 4.350 -0.028 0.000 0.263 352 T C 1.790 176.485 174.700 -0.008 0.000 1.040 352 T CA 1.880 63.971 62.100 -0.016 0.000 1.147 352 T CB -0.346 68.514 68.868 -0.013 0.000 0.865 352 T HN 0.336 nan 8.240 nan 0.000 0.426 353 N N 1.744 120.430 118.700 -0.023 0.000 2.043 353 N HA -0.063 4.660 4.740 -0.028 0.000 0.193 353 N C -0.942 174.580 175.510 0.021 0.000 1.037 353 N CA 1.347 54.388 53.050 -0.016 0.000 0.851 353 N CB -1.601 36.854 38.487 -0.053 0.000 1.027 353 N HN 0.333 nan 8.380 nan 0.000 0.422 354 P HA -0.031 nan 4.420 nan 0.000 0.216 354 P C 1.080 178.439 177.300 0.099 0.000 1.153 354 P CA 1.606 64.751 63.100 0.075 0.000 0.848 354 P CB -0.078 31.634 31.700 0.021 0.000 0.787 355 A N -0.075 122.773 122.820 0.047 0.000 1.877 355 A HA -0.227 4.076 4.320 -0.028 0.000 0.216 355 A C 2.427 180.034 177.584 0.038 0.000 1.186 355 A CA 1.705 53.761 52.037 0.032 0.000 0.620 355 A CB -1.250 17.758 19.000 0.014 0.000 0.822 355 A HN 0.014 nan 8.150 nan 0.000 0.443 356 R N -1.931 118.600 120.500 0.052 0.000 2.096 356 R HA -0.145 4.179 4.340 -0.028 0.000 0.235 356 R C 1.953 178.312 176.300 0.099 0.000 1.127 356 R CA 1.773 57.906 56.100 0.054 0.000 0.968 356 R CB -0.379 29.950 30.300 0.048 0.000 0.861 356 R HN 0.533 nan 8.270 nan 0.000 0.440 357 F N 0.773 120.698 119.950 -0.041 0.000 2.163 357 F HA -0.057 4.452 4.527 -0.030 0.000 0.297 357 F C 1.683 177.453 175.800 -0.051 0.000 1.094 357 F CA 1.268 59.240 58.000 -0.047 0.000 1.290 357 F CB -0.107 38.868 39.000 -0.041 0.000 1.017 357 F HN -0.041 nan 8.300 nan 0.000 0.483 358 L N -0.732 120.472 121.223 -0.032 0.000 2.240 358 L HA -0.028 4.295 4.340 -0.028 0.000 0.211 358 L C 1.326 178.107 176.870 -0.149 0.000 1.106 358 L CA 0.369 55.111 54.840 -0.163 0.000 0.793 358 L CB -0.665 41.367 42.059 -0.045 0.000 0.927 358 L HN -0.045 nan 8.230 nan 0.000 0.446 359 S N 0.974 116.621 115.700 -0.088 0.000 2.555 359 S HA 0.079 4.532 4.470 -0.028 0.000 0.293 359 S C -2.163 172.372 174.600 -0.107 0.000 1.248 359 S CA -1.301 56.851 58.200 -0.080 0.000 1.096 359 S CB 0.213 63.385 63.200 -0.047 0.000 0.881 359 S HN -0.077 nan 8.310 nan 0.000 0.498 360 P HA 0.146 nan 4.420 nan 0.000 0.264 360 P C -0.972 176.276 177.300 -0.087 0.000 1.193 360 P CA 0.086 63.120 63.100 -0.110 0.000 0.763 360 P CB 0.571 32.216 31.700 -0.092 0.000 0.810 361 T N 4.334 118.832 114.554 -0.092 0.000 3.078 361 T HA 0.270 4.603 4.350 -0.028 0.000 0.328 361 T C -0.287 174.374 174.700 -0.065 0.000 0.987 361 T CA -0.523 61.535 62.100 -0.070 0.000 1.049 361 T CB 0.241 69.069 68.868 -0.067 0.000 1.011 361 T HN 0.020 nan 8.240 nan 0.000 0.463 362 L N 3.719 124.911 121.223 -0.051 0.000 2.439 362 L HA 0.450 4.773 4.340 -0.028 0.000 0.269 362 L C 1.211 178.059 176.870 -0.037 0.000 1.179 362 L CA -0.298 54.517 54.840 -0.042 0.000 0.828 362 L CB 0.305 42.344 42.059 -0.033 0.000 1.106 362 L HN 0.629 nan 8.230 nan 0.000 0.467 363 R N 2.218 122.698 120.500 -0.033 0.000 2.707 363 R HA 0.639 4.962 4.340 -0.028 0.000 0.270 363 R C -0.061 176.227 176.300 -0.021 0.000 1.083 363 R CA -0.463 55.621 56.100 -0.027 0.000 1.182 363 R CB 0.176 30.461 30.300 -0.025 0.000 1.084 363 R HN 0.598 nan 8.270 nan 0.000 0.528 364 A N 0.000 122.809 122.820 -0.018 0.000 2.254 364 A HA 0.000 4.303 4.320 -0.028 0.000 0.244 364 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 364 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486