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 1p6b_1_A DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDIGRDVSLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD GIPWSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWT FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR 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 3.961 3.960 0.001 0.000 0.244 34 G C 0.000 174.875 174.900 -0.041 0.000 0.946 34 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 35 D N 0.501 120.879 120.400 -0.036 0.000 2.354 35 D HA 0.172 4.813 4.640 0.001 0.000 0.209 35 D C 1.019 177.295 176.300 -0.039 0.000 1.015 35 D CA 0.155 54.135 54.000 -0.033 0.000 0.867 35 D CB 0.386 41.170 40.800 -0.027 0.000 0.933 35 D HN 0.297 nan 8.370 nan 0.000 0.520 36 R N 0.075 120.547 120.500 -0.046 0.000 2.803 36 R HA 0.672 5.013 4.340 0.001 0.000 0.276 36 R C -0.496 175.764 176.300 -0.067 0.000 0.978 36 R CA -0.858 55.208 56.100 -0.056 0.000 0.939 36 R CB 2.294 32.562 30.300 -0.053 0.000 1.179 36 R HN -0.023 nan 8.270 nan 0.000 0.472 37 I N 1.645 122.167 120.570 -0.080 0.000 2.474 37 I HA 0.230 4.400 4.170 0.001 0.000 0.294 37 I C -0.362 175.701 176.117 -0.090 0.000 1.005 37 I CA -1.036 60.211 61.300 -0.088 0.000 1.113 37 I CB 1.875 39.820 38.000 -0.092 0.000 1.289 37 I HN 0.286 nan 8.210 nan 0.000 0.436 38 N N 4.304 122.956 118.700 -0.080 0.000 2.430 38 N HA 0.271 5.012 4.740 0.001 0.000 0.265 38 N C -0.194 175.278 175.510 -0.063 0.000 1.100 38 N CA -0.073 52.936 53.050 -0.069 0.000 0.961 38 N CB 1.322 39.771 38.487 -0.063 0.000 1.075 38 N HN 0.694 nan 8.380 nan 0.000 0.478 39 T N -3.175 111.347 114.554 -0.054 0.000 2.910 39 T HA 0.332 4.683 4.350 0.001 0.000 0.287 39 T C 1.327 176.020 174.700 -0.012 0.000 1.050 39 T CA -0.835 61.248 62.100 -0.028 0.000 1.011 39 T CB 0.827 69.686 68.868 -0.016 0.000 1.195 39 T HN 0.115 nan 8.240 nan 0.000 0.540 40 V N -1.033 118.886 119.914 0.008 0.000 3.141 40 V HA 0.208 4.329 4.120 0.001 0.000 0.265 40 V C 1.822 177.922 176.094 0.010 0.000 1.126 40 V CA 0.715 63.018 62.300 0.006 0.000 1.141 40 V CB -1.221 30.609 31.823 0.012 0.000 0.743 40 V HN 0.829 nan 8.190 nan 0.000 0.492 41 R N 0.754 121.268 120.500 0.025 0.000 2.362 41 R HA 0.538 4.879 4.340 0.001 0.000 0.227 41 R C 0.917 177.222 176.300 0.008 0.000 0.905 41 R CA 0.548 56.663 56.100 0.025 0.000 1.067 41 R CB 0.802 31.134 30.300 0.054 0.000 1.078 41 R HN 0.717 nan 8.270 nan 0.000 0.516 42 G N 1.310 110.106 108.800 -0.008 0.000 2.343 42 G HA2 -0.124 3.837 3.960 0.001 0.000 0.562 42 G HA3 -0.124 3.837 3.960 0.001 0.000 0.562 42 G C -3.099 171.776 174.900 -0.042 0.000 1.269 42 G CA -1.272 43.813 45.100 -0.024 0.000 1.011 42 G HN -0.164 nan 8.290 nan 0.000 0.498 43 P HA 0.598 nan 4.420 nan 0.000 0.278 43 P C 0.003 177.254 177.300 -0.082 0.000 1.238 43 P CA -0.240 62.821 63.100 -0.065 0.000 0.794 43 P CB 1.000 32.669 31.700 -0.052 0.000 0.955 44 I N -1.498 119.002 120.570 -0.117 0.000 3.042 44 I HA 0.671 4.842 4.170 0.001 0.000 0.310 44 I C -0.197 175.856 176.117 -0.107 0.000 1.117 44 I CA -1.074 60.140 61.300 -0.144 0.000 1.003 44 I CB 2.406 40.221 38.000 -0.308 0.000 1.228 44 I HN 0.242 nan 8.210 nan 0.000 0.443 45 T N 0.419 114.924 114.554 -0.082 0.000 2.899 45 T HA 0.308 4.659 4.350 0.001 0.000 0.284 45 T C 0.902 175.567 174.700 -0.057 0.000 1.004 45 T CA -0.462 61.605 62.100 -0.055 0.000 1.043 45 T CB 1.749 70.598 68.868 -0.032 0.000 1.013 45 T HN 0.709 nan 8.240 nan 0.000 0.518 46 I N 1.886 122.431 120.570 -0.042 0.000 2.335 46 I HA -0.193 3.978 4.170 0.001 0.000 0.251 46 I C 2.437 178.546 176.117 -0.013 0.000 1.129 46 I CA 1.996 63.278 61.300 -0.031 0.000 1.402 46 I CB -0.257 37.728 38.000 -0.024 0.000 1.069 46 I HN 0.884 nan 8.210 nan 0.000 0.424 47 S N -1.078 114.618 115.700 -0.007 0.000 2.489 47 S HA -0.062 4.409 4.470 0.001 0.000 0.228 47 S C 1.754 176.369 174.600 0.025 0.000 0.995 47 S CA 0.601 58.807 58.200 0.010 0.000 0.934 47 S CB -0.469 62.736 63.200 0.010 0.000 0.771 47 S HN 0.569 nan 8.310 nan 0.000 0.522 48 E N 1.408 121.615 120.200 0.012 0.000 2.274 48 E HA 0.114 4.464 4.350 0.001 0.000 0.194 48 E C 2.203 178.849 176.600 0.077 0.000 0.996 48 E CA 0.612 57.036 56.400 0.041 0.000 0.840 48 E CB -0.260 29.430 29.700 -0.017 0.000 0.772 48 E HN 0.707 nan 8.360 nan 0.000 0.491 49 A N 1.333 124.173 122.820 0.033 0.000 1.933 49 A HA 0.014 4.335 4.320 0.001 0.000 0.218 49 A C 1.648 179.325 177.584 0.156 0.000 1.175 49 A CA 1.391 53.481 52.037 0.089 0.000 0.628 49 A CB -1.069 17.958 19.000 0.044 0.000 0.814 49 A HN 0.358 nan 8.150 nan 0.000 0.444 50 G N -1.108 107.765 108.800 0.121 0.000 2.581 50 G HA2 -0.277 3.684 3.960 0.001 0.000 0.291 50 G HA3 -0.277 3.684 3.960 0.001 0.000 0.291 50 G C 0.079 175.091 174.900 0.188 0.000 1.277 50 G CA 0.187 45.371 45.100 0.140 0.000 0.959 50 G HN 1.119 nan 8.290 nan 0.000 0.554 51 F N 3.033 123.010 119.950 0.045 0.000 2.546 51 F HA 0.474 5.002 4.527 0.001 0.000 0.388 51 F C 0.918 176.750 175.800 0.054 0.000 1.051 51 F CA 0.600 58.625 58.000 0.042 0.000 1.130 51 F CB -0.043 38.977 39.000 0.033 0.000 1.044 51 F HN 0.441 nan 8.300 nan 0.000 0.553 52 T N 7.791 122.590 114.554 0.409 0.000 2.824 52 T HA 0.458 4.809 4.350 0.001 0.000 0.282 52 T C -0.282 174.604 174.700 0.310 0.000 0.993 52 T CA -0.661 61.630 62.100 0.320 0.000 0.967 52 T CB 1.239 70.214 68.868 0.178 0.000 0.960 52 T HN 0.369 nan 8.240 nan 0.000 0.441 53 L N 3.487 124.870 121.223 0.268 0.000 2.260 53 L HA 0.295 4.636 4.340 0.001 0.000 0.289 53 L C 1.795 178.756 176.870 0.152 0.000 1.057 53 L CA -0.475 54.495 54.840 0.217 0.000 0.811 53 L CB 1.144 43.311 42.059 0.180 0.000 1.184 53 L HN 0.888 nan 8.230 nan 0.000 0.429 54 T N -1.736 112.898 114.554 0.134 0.000 3.100 54 T HA -0.037 4.314 4.350 0.001 0.000 0.253 54 T C 0.500 175.275 174.700 0.126 0.000 1.118 54 T CA 0.407 62.580 62.100 0.122 0.000 1.058 54 T CB -0.242 68.686 68.868 0.098 0.000 0.953 54 T HN 0.636 nan 8.240 nan 0.000 0.515 55 H N 0.373 119.438 119.070 -0.008 0.000 3.198 55 H HA 0.450 5.007 4.556 0.002 0.000 0.317 55 H C -1.189 174.086 175.328 -0.088 0.000 1.178 55 H CA -0.593 55.412 56.048 -0.071 0.000 1.609 55 H CB 0.603 30.330 29.762 -0.059 0.000 1.819 55 H HN 0.044 nan 8.280 nan 0.000 0.533 56 E N 2.465 122.622 120.200 -0.072 0.000 2.460 56 E HA 0.373 4.724 4.350 0.001 0.000 0.277 56 E C -0.958 175.357 176.600 -0.476 0.000 1.010 56 E CA -0.888 55.466 56.400 -0.078 0.000 0.838 56 E CB 2.178 31.893 29.700 0.025 0.000 1.448 56 E HN 0.600 nan 8.360 nan 0.000 0.462 57 H N 0.181 119.219 119.070 -0.053 0.000 2.996 57 H HA 0.311 4.868 4.556 0.001 0.000 0.368 57 H C 0.694 175.960 175.328 -0.103 0.000 1.185 57 H CA -0.563 55.411 56.048 -0.122 0.000 1.160 57 H CB 1.805 31.431 29.762 -0.227 0.000 1.820 57 H HN 0.244 nan 8.280 nan 0.000 0.547 58 I N 0.377 121.004 120.570 0.095 0.000 2.494 58 I HA -0.027 4.144 4.170 0.001 0.000 0.250 58 I C 1.087 177.272 176.117 0.115 0.000 1.112 58 I CA 0.896 62.322 61.300 0.209 0.000 1.438 58 I CB 0.066 38.163 38.000 0.161 0.000 1.111 58 I HN 0.373 nan 8.210 nan 0.000 0.431 59 C N 0.333 119.624 119.300 -0.016 0.000 2.686 59 C HA 0.754 5.214 4.460 0.001 0.000 0.318 59 C C 0.272 175.125 174.990 -0.228 0.000 1.160 59 C CA -0.600 58.339 59.018 -0.132 0.000 1.396 59 C CB 0.727 28.347 27.740 -0.201 0.000 1.924 59 C HN 0.512 nan 8.230 nan 0.000 0.471 60 G N 3.578 112.168 108.800 -0.349 0.000 2.547 60 G HA2 0.544 4.505 3.960 0.001 0.000 0.327 60 G HA3 0.544 4.505 3.960 0.001 0.000 0.327 60 G C -0.154 174.597 174.900 -0.250 0.000 1.118 60 G CA 0.282 45.051 45.100 -0.551 0.000 1.022 60 G HN 0.980 nan 8.290 nan 0.000 0.464 61 S N 1.413 116.976 115.700 -0.228 0.000 4.199 61 S HA 0.849 5.320 4.470 0.001 0.000 0.257 61 S C -0.107 174.390 174.600 -0.172 0.000 1.079 61 S CA -0.318 57.804 58.200 -0.130 0.000 1.498 61 S CB 1.222 64.444 63.200 0.037 0.000 1.260 61 S HN 0.538 nan 8.310 nan 0.000 0.749 62 S N 0.379 116.014 115.700 -0.109 0.000 2.564 62 S HA 0.767 5.238 4.470 0.001 0.000 0.274 62 S C -0.769 173.811 174.600 -0.034 0.000 1.124 62 S CA -0.232 57.925 58.200 -0.073 0.000 0.869 62 S CB 1.453 64.616 63.200 -0.061 0.000 1.105 62 S HN 1.059 nan 8.310 nan 0.000 0.472 63 A N 0.777 123.491 122.820 -0.176 0.000 2.565 63 A HA 0.465 4.786 4.320 0.001 0.000 0.237 63 A C 1.581 179.129 177.584 -0.060 0.000 1.053 63 A CA 0.748 52.606 52.037 -0.299 0.000 0.755 63 A CB -1.183 17.340 19.000 -0.794 0.000 0.980 63 A HN 2.115 nan 8.150 nan 0.000 0.506 64 G N 1.343 110.137 108.800 -0.011 0.000 2.196 64 G HA2 -0.393 3.568 3.960 0.001 0.000 0.268 64 G HA3 -0.393 3.568 3.960 0.001 0.000 0.268 64 G C 0.845 175.823 174.900 0.131 0.000 0.975 64 G CA 1.195 46.334 45.100 0.066 0.000 0.648 64 G HN 1.256 nan 8.290 nan 0.000 0.538 65 F N 0.627 120.602 119.950 0.041 0.000 2.069 65 F HA 0.053 4.581 4.527 0.001 0.000 0.298 65 F C 2.497 178.413 175.800 0.194 0.000 1.113 65 F CA 2.336 60.402 58.000 0.110 0.000 1.214 65 F CB -0.296 38.749 39.000 0.076 0.000 0.978 65 F HN 0.235 nan 8.300 nan 0.000 0.474 66 L N 0.674 122.096 121.223 0.331 0.000 2.127 66 L HA -0.172 4.169 4.340 0.001 0.000 0.211 66 L C 2.307 179.254 176.870 0.129 0.000 1.089 66 L CA 1.777 56.771 54.840 0.258 0.000 0.757 66 L CB -0.643 41.499 42.059 0.138 0.000 0.899 66 L HN 0.069 nan 8.230 nan 0.000 0.434 67 R N -1.010 119.541 120.500 0.085 0.000 2.119 67 R HA 0.093 4.434 4.340 0.001 0.000 0.222 67 R C 2.188 178.509 176.300 0.036 0.000 1.088 67 R CA 0.935 57.071 56.100 0.060 0.000 0.984 67 R CB -0.326 30.007 30.300 0.055 0.000 0.884 67 R HN 0.513 nan 8.270 nan 0.000 0.447 68 A N -0.374 122.445 122.820 -0.001 0.000 1.975 68 A HA -0.084 4.237 4.320 0.001 0.000 0.215 68 A C 0.544 178.115 177.584 -0.021 0.000 1.170 68 A CA 0.535 52.550 52.037 -0.037 0.000 0.656 68 A CB 0.057 19.016 19.000 -0.068 0.000 0.821 68 A HN 0.446 nan 8.150 nan 0.000 0.449 69 W N 0.827 121.912 121.300 -0.360 0.000 1.713 69 W HA 0.402 5.063 4.660 0.001 0.000 0.303 69 W C -2.648 173.789 176.519 -0.137 0.000 0.915 69 W CA -2.540 54.603 57.345 -0.337 0.000 1.751 69 W CB 0.918 29.968 29.460 -0.683 0.000 1.955 69 W HN 0.115 nan 8.180 nan 0.000 0.405 70 P HA -0.212 nan 4.420 nan 0.000 0.216 70 P C 0.970 178.442 177.300 0.287 0.000 1.150 70 P CA 1.953 65.234 63.100 0.301 0.000 0.837 70 P CB 0.447 32.269 31.700 0.202 0.000 0.786 71 E N -1.036 119.299 120.200 0.226 0.000 2.333 71 E HA -0.141 4.210 4.350 0.001 0.000 0.198 71 E C 1.586 178.143 176.600 -0.071 0.000 1.007 71 E CA 0.507 56.990 56.400 0.138 0.000 0.845 71 E CB -1.298 28.530 29.700 0.214 0.000 0.766 71 E HN 0.303 nan 8.360 nan 0.000 0.507 72 F N -0.343 119.280 119.950 -0.546 0.000 2.333 72 F HA -0.082 4.446 4.527 0.001 0.000 0.300 72 F C 0.687 176.052 175.800 -0.724 0.000 1.083 72 F CA 0.874 58.316 58.000 -0.930 0.000 1.395 72 F CB 0.162 38.318 39.000 -1.408 0.000 1.056 72 F HN -0.057 nan 8.300 nan 0.000 0.529 73 F N -0.015 119.941 119.950 0.011 0.000 2.684 73 F HA 0.423 4.951 4.527 0.002 0.000 0.298 73 F C 1.475 177.259 175.800 -0.027 0.000 1.120 73 F CA 0.309 58.316 58.000 0.012 0.000 1.332 73 F CB 0.329 39.407 39.000 0.130 0.000 0.986 73 F HN 0.118 nan 8.300 nan 0.000 0.524 74 G N 0.633 109.455 108.800 0.036 0.000 4.165 74 G HA2 -0.204 3.757 3.960 0.001 0.000 0.211 74 G HA3 -0.204 3.757 3.960 0.001 0.000 0.211 74 G C 0.236 175.188 174.900 0.086 0.000 1.469 74 G CA 0.103 45.229 45.100 0.043 0.000 0.964 74 G HN 0.958 nan 8.290 nan 0.000 0.613 75 S N -1.491 114.292 115.700 0.139 0.000 2.645 75 S HA 0.623 5.094 4.470 0.001 0.000 0.268 75 S C 0.334 175.016 174.600 0.138 0.000 1.110 75 S CA 0.656 58.936 58.200 0.134 0.000 0.823 75 S CB 1.276 64.527 63.200 0.085 0.000 1.091 75 S HN 0.894 nan 8.310 nan 0.000 0.466 76 R N 0.931 121.498 120.500 0.110 0.000 2.081 76 R HA -0.029 4.312 4.340 0.001 0.000 0.235 76 R C 1.722 178.043 176.300 0.035 0.000 1.131 76 R CA 1.808 57.949 56.100 0.068 0.000 0.960 76 R CB -0.487 29.847 30.300 0.057 0.000 0.856 76 R HN 0.757 nan 8.270 nan 0.000 0.436 77 K N -0.195 120.227 120.400 0.035 0.000 2.057 77 K HA -0.091 4.230 4.320 0.001 0.000 0.207 77 K C 2.088 178.695 176.600 0.013 0.000 1.049 77 K CA 1.433 57.730 56.287 0.017 0.000 0.931 77 K CB -0.136 32.374 32.500 0.017 0.000 0.714 77 K HN 0.190 nan 8.250 nan 0.000 0.440 78 A N 1.388 124.227 122.820 0.032 0.000 1.898 78 A HA -0.142 4.179 4.320 0.001 0.000 0.216 78 A C 2.133 179.732 177.584 0.026 0.000 1.181 78 A CA 1.181 53.236 52.037 0.031 0.000 0.620 78 A CB -0.525 18.506 19.000 0.052 0.000 0.819 78 A HN 0.272 nan 8.150 nan 0.000 0.442 79 L N -0.270 120.975 121.223 0.038 0.000 2.083 79 L HA -0.039 4.302 4.340 0.001 0.000 0.209 79 L C 2.582 179.429 176.870 -0.039 0.000 1.083 79 L CA 2.173 57.020 54.840 0.013 0.000 0.752 79 L CB -0.650 41.381 42.059 -0.047 0.000 0.899 79 L HN 0.323 nan 8.230 nan 0.000 0.433 80 A N -0.485 122.311 122.820 -0.041 0.000 1.877 80 A HA -0.247 4.074 4.320 0.001 0.000 0.216 80 A C 2.177 179.704 177.584 -0.094 0.000 1.186 80 A CA 1.967 53.965 52.037 -0.064 0.000 0.620 80 A CB -0.726 18.250 19.000 -0.040 0.000 0.822 80 A HN 0.620 nan 8.150 nan 0.000 0.443 81 E N -0.556 119.603 120.200 -0.068 0.000 2.110 81 E HA -0.194 4.157 4.350 0.001 0.000 0.193 81 E C 2.090 178.616 176.600 -0.123 0.000 0.988 81 E CA 1.307 57.660 56.400 -0.079 0.000 0.804 81 E CB -0.122 29.552 29.700 -0.044 0.000 0.745 81 E HN 0.659 nan 8.360 nan 0.000 0.458 82 K N 0.783 121.113 120.400 -0.115 0.000 2.063 82 K HA -0.179 4.142 4.320 0.001 0.000 0.208 82 K C 2.123 178.457 176.600 -0.443 0.000 1.048 82 K CA 1.290 57.489 56.287 -0.147 0.000 0.928 82 K CB -0.110 32.377 32.500 -0.021 0.000 0.713 82 K HN 0.099 nan 8.250 nan 0.000 0.442 83 A N 0.581 123.050 122.820 -0.585 0.000 1.873 83 A HA -0.100 4.221 4.320 0.001 0.000 0.215 83 A C 2.250 179.412 177.584 -0.703 0.000 1.186 83 A CA 1.569 52.932 52.037 -1.123 0.000 0.616 83 A CB -0.643 18.056 19.000 -0.501 0.000 0.823 83 A HN 0.178 nan 8.150 nan 0.000 0.442 84 V N 0.112 119.817 119.914 -0.349 0.000 2.295 84 V HA -0.285 3.836 4.120 0.001 0.000 0.246 84 V C 2.673 178.651 176.094 -0.193 0.000 1.049 84 V CA 2.289 64.463 62.300 -0.209 0.000 1.024 84 V CB -0.817 30.928 31.823 -0.130 0.000 0.648 84 V HN 0.522 nan 8.190 nan 0.000 0.447 85 R N -0.014 120.369 120.500 -0.196 0.000 2.083 85 R HA -0.136 4.205 4.340 0.001 0.000 0.237 85 R C 2.473 178.702 176.300 -0.118 0.000 1.137 85 R CA 1.631 57.654 56.100 -0.129 0.000 0.951 85 R CB -0.924 29.320 30.300 -0.094 0.000 0.851 85 R HN 0.595 nan 8.270 nan 0.000 0.434 86 G N 0.938 109.616 108.800 -0.204 0.000 2.422 86 G HA2 -0.202 3.759 3.960 0.001 0.000 0.218 86 G HA3 -0.202 3.759 3.960 0.001 0.000 0.218 86 G C 1.451 176.375 174.900 0.040 0.000 1.146 86 G CA 0.404 45.487 45.100 -0.028 0.000 0.769 86 G HN 0.128 nan 8.290 nan 0.000 0.547 87 L N -0.319 120.863 121.223 -0.068 0.000 2.109 87 L HA 0.027 4.368 4.340 0.001 0.000 0.207 87 L C 3.112 179.965 176.870 -0.028 0.000 1.086 87 L CA 0.681 55.526 54.840 0.008 0.000 0.760 87 L CB -0.310 41.738 42.059 -0.020 0.000 0.910 87 L HN 0.119 nan 8.230 nan 0.000 0.437 88 R N -0.084 120.382 120.500 -0.056 0.000 2.096 88 R HA -0.136 4.205 4.340 0.001 0.000 0.235 88 R C 2.420 178.693 176.300 -0.046 0.000 1.127 88 R CA 1.174 57.242 56.100 -0.053 0.000 0.968 88 R CB -0.275 29.991 30.300 -0.057 0.000 0.861 88 R HN 0.344 nan 8.270 nan 0.000 0.440 89 R N 0.183 120.663 120.500 -0.033 0.000 2.075 89 R HA -0.025 4.316 4.340 0.001 0.000 0.232 89 R C 2.326 178.599 176.300 -0.045 0.000 1.126 89 R CA 1.261 57.342 56.100 -0.031 0.000 0.963 89 R CB -0.227 30.065 30.300 -0.013 0.000 0.858 89 R HN 0.191 nan 8.270 nan 0.000 0.435 90 A N 0.933 123.734 122.820 -0.033 0.000 1.930 90 A HA -0.173 4.148 4.320 0.001 0.000 0.217 90 A C 2.085 179.594 177.584 -0.126 0.000 1.175 90 A CA 1.239 53.232 52.037 -0.073 0.000 0.627 90 A CB -0.416 18.568 19.000 -0.028 0.000 0.815 90 A HN 0.214 nan 8.150 nan 0.000 0.443 91 R N -0.298 120.146 120.500 -0.094 0.000 2.096 91 R HA -0.101 4.240 4.340 0.001 0.000 0.235 91 R C 2.158 178.400 176.300 -0.097 0.000 1.127 91 R CA 1.396 57.434 56.100 -0.103 0.000 0.968 91 R CB -0.365 29.887 30.300 -0.079 0.000 0.861 91 R HN 0.436 nan 8.270 nan 0.000 0.440 92 A N 0.277 123.049 122.820 -0.079 0.000 2.015 92 A HA -0.006 4.315 4.320 0.001 0.000 0.219 92 A C 2.134 179.671 177.584 -0.078 0.000 1.163 92 A CA 1.385 53.383 52.037 -0.066 0.000 0.646 92 A CB -0.432 18.537 19.000 -0.051 0.000 0.806 92 A HN 0.493 nan 8.150 nan 0.000 0.448 93 A N -2.071 120.683 122.820 -0.110 0.000 2.208 93 A HA 0.412 4.733 4.320 0.001 0.000 0.209 93 A C 1.707 179.188 177.584 -0.172 0.000 1.161 93 A CA 1.340 53.300 52.037 -0.127 0.000 0.782 93 A CB -0.582 18.332 19.000 -0.143 0.000 0.816 93 A HN 1.729 nan 8.150 nan 0.000 0.477 94 G N -2.124 106.558 108.800 -0.196 0.000 2.229 94 G HA2 -0.152 3.809 3.960 0.001 0.000 0.189 94 G HA3 -0.152 3.809 3.960 0.001 0.000 0.189 94 G C 0.111 174.789 174.900 -0.370 0.000 1.000 94 G CA -0.105 44.878 45.100 -0.194 0.000 0.663 94 G HN 0.666 nan 8.290 nan 0.000 0.493 95 V N 1.176 120.775 119.914 -0.525 0.000 2.521 95 V HA 0.376 4.496 4.120 0.001 0.000 0.286 95 V C 1.546 177.546 176.094 -0.157 0.000 1.034 95 V CA 0.813 62.817 62.300 -0.493 0.000 1.045 95 V CB 1.229 32.809 31.823 -0.406 0.000 0.974 95 V HN 0.406 nan 8.190 nan 0.000 0.480 96 R N 1.806 122.299 120.500 -0.013 0.000 2.250 96 R HA 0.214 4.554 4.340 0.001 0.000 0.194 96 R C 0.058 176.404 176.300 0.077 0.000 0.927 96 R CA 0.383 56.499 56.100 0.027 0.000 1.052 96 R CB 0.782 31.146 30.300 0.107 0.000 1.055 96 R HN 0.762 nan 8.270 nan 0.000 0.537 97 T N 1.037 115.677 114.554 0.143 0.000 2.933 97 T HA 0.485 4.836 4.350 0.001 0.000 0.305 97 T C -0.890 173.893 174.700 0.139 0.000 1.092 97 T CA -0.650 61.554 62.100 0.174 0.000 1.008 97 T CB 2.271 71.266 68.868 0.212 0.000 1.102 97 T HN 0.177 nan 8.240 nan 0.000 0.469 98 I N -0.857 119.782 120.570 0.114 0.000 2.647 98 I HA 0.856 5.027 4.170 0.001 0.000 0.295 98 I C -1.206 174.950 176.117 0.065 0.000 1.078 98 I CA -1.294 60.063 61.300 0.095 0.000 1.048 98 I CB 1.954 40.006 38.000 0.087 0.000 1.239 98 I HN 0.291 nan 8.210 nan 0.000 0.421 99 V N 4.262 124.202 119.914 0.044 0.000 2.333 99 V HA 0.234 4.355 4.120 0.001 0.000 0.274 99 V C -0.298 175.751 176.094 -0.075 0.000 1.028 99 V CA -0.153 62.146 62.300 -0.003 0.000 0.851 99 V CB 0.932 32.762 31.823 0.013 0.000 1.000 99 V HN 0.753 nan 8.190 nan 0.000 0.456 100 D N 4.613 124.961 120.400 -0.087 0.000 2.365 100 D HA 0.109 4.750 4.640 0.001 0.000 0.237 100 D C 0.777 176.945 176.300 -0.220 0.000 1.190 100 D CA -0.374 53.533 54.000 -0.156 0.000 0.867 100 D CB 1.794 42.552 40.800 -0.071 0.000 1.050 100 D HN 0.440 nan 8.370 nan 0.000 0.491 101 V N 1.799 121.467 119.914 -0.410 0.000 3.478 101 V HA 0.213 4.334 4.120 0.001 0.000 0.323 101 V C 0.312 176.255 176.094 -0.251 0.000 1.241 101 V CA -0.520 61.551 62.300 -0.381 0.000 1.274 101 V CB -1.055 30.432 31.823 -0.560 0.000 1.115 101 V HN 0.298 nan 8.190 nan 0.000 0.424 102 S N 2.467 118.083 115.700 -0.139 0.000 2.474 102 S HA 0.479 4.950 4.470 0.001 0.000 0.276 102 S C 0.778 175.347 174.600 -0.051 0.000 1.227 102 S CA 0.100 58.263 58.200 -0.061 0.000 1.050 102 S CB 0.932 64.122 63.200 -0.017 0.000 0.939 102 S HN 0.880 nan 8.310 nan 0.000 0.490 103 T N 0.420 114.952 114.554 -0.037 0.000 2.849 103 T HA 0.418 4.769 4.350 0.001 0.000 0.276 103 T C 0.984 175.781 174.700 0.163 0.000 0.971 103 T CA -0.821 61.336 62.100 0.094 0.000 0.949 103 T CB 0.159 69.125 68.868 0.163 0.000 1.093 103 T HN 0.361 nan 8.240 nan 0.000 0.545 104 F N 2.155 122.204 119.950 0.165 0.000 2.063 104 F HA -0.233 4.294 4.527 0.001 0.000 0.298 104 F C 2.112 177.990 175.800 0.130 0.000 1.109 104 F CA 2.583 60.696 58.000 0.188 0.000 1.212 104 F CB -0.550 38.641 39.000 0.318 0.000 0.973 104 F HN 0.756 nan 8.300 nan 0.000 0.480 105 D N 0.064 120.522 120.400 0.097 0.000 2.371 105 D HA -0.161 4.480 4.640 0.001 0.000 0.221 105 D C 1.865 178.146 176.300 -0.031 0.000 0.986 105 D CA 1.008 55.020 54.000 0.019 0.000 0.899 105 D CB -0.896 40.057 40.800 0.255 0.000 0.902 105 D HN 0.510 nan 8.370 nan 0.000 0.530 106 I N -0.087 120.399 120.570 -0.139 0.000 3.793 106 I HA 0.147 4.318 4.170 0.001 0.000 0.315 106 I C 1.432 177.407 176.117 -0.237 0.000 1.275 106 I CA 0.395 61.482 61.300 -0.355 0.000 1.214 106 I CB 0.013 37.672 38.000 -0.568 0.000 1.018 106 I HN 0.171 nan 8.210 nan 0.000 0.439 107 G N 2.374 111.066 108.800 -0.180 0.000 2.147 107 G HA2 -0.319 3.642 3.960 0.001 0.000 0.244 107 G HA3 -0.319 3.642 3.960 0.001 0.000 0.244 107 G C 0.532 175.386 174.900 -0.076 0.000 1.005 107 G CA -0.029 44.993 45.100 -0.130 0.000 0.713 107 G HN 0.473 nan 8.290 nan 0.000 0.515 108 R N 0.497 120.961 120.500 -0.060 0.000 2.523 108 R HA 0.181 4.522 4.340 0.001 0.000 0.281 108 R C -1.047 175.264 176.300 0.019 0.000 0.969 108 R CA 0.834 56.926 56.100 -0.012 0.000 1.093 108 R CB 0.267 30.583 30.300 0.027 0.000 0.917 108 R HN 0.138 nan 8.270 nan 0.000 0.408 109 D N 4.978 125.385 120.400 0.013 0.000 2.408 109 D HA 0.048 4.689 4.640 0.001 0.000 0.261 109 D C 0.721 177.035 176.300 0.024 0.000 1.190 109 D CA -0.438 53.578 54.000 0.026 0.000 0.910 109 D CB 1.559 42.367 40.800 0.014 0.000 1.097 109 D HN 0.336 nan 8.370 nan 0.000 0.522 110 V N 3.467 123.403 119.914 0.038 0.000 2.392 110 V HA -0.239 3.881 4.120 0.001 0.000 0.249 110 V C 2.330 178.437 176.094 0.021 0.000 1.059 110 V CA 2.828 65.145 62.300 0.029 0.000 1.051 110 V CB -0.289 31.555 31.823 0.036 0.000 0.658 110 V HN 0.694 nan 8.190 nan 0.000 0.455 111 S N -0.375 115.340 115.700 0.025 0.000 2.382 111 S HA -0.225 4.246 4.470 0.001 0.000 0.228 111 S C 1.978 176.585 174.600 0.011 0.000 1.027 111 S CA 1.924 60.134 58.200 0.018 0.000 0.991 111 S CB -0.626 62.588 63.200 0.023 0.000 0.823 111 S HN 0.491 nan 8.310 nan 0.000 0.469 112 L N 0.625 121.853 121.223 0.008 0.000 2.056 112 L HA 0.130 4.471 4.340 0.001 0.000 0.207 112 L C 2.209 179.080 176.870 0.000 0.000 1.078 112 L CA 1.425 56.264 54.840 -0.002 0.000 0.749 112 L CB -0.791 41.260 42.059 -0.013 0.000 0.901 112 L HN 0.271 nan 8.230 nan 0.000 0.433 113 L N -0.038 121.189 121.223 0.007 0.000 2.046 113 L HA -0.142 4.199 4.340 0.001 0.000 0.208 113 L C 2.699 179.576 176.870 0.011 0.000 1.077 113 L CA 2.049 56.896 54.840 0.013 0.000 0.747 113 L CB -1.569 40.499 42.059 0.014 0.000 0.896 113 L HN 0.361 nan 8.230 nan 0.000 0.432 114 A N -0.717 122.108 122.820 0.009 0.000 1.902 114 A HA -0.255 4.066 4.320 0.001 0.000 0.217 114 A C 2.327 179.912 177.584 0.002 0.000 1.181 114 A CA 1.729 53.770 52.037 0.008 0.000 0.623 114 A CB -0.599 18.404 19.000 0.006 0.000 0.818 114 A HN 0.569 nan 8.150 nan 0.000 0.443 115 E N 0.475 120.674 120.200 -0.001 0.000 2.072 115 E HA -0.151 4.200 4.350 0.001 0.000 0.191 115 E C 1.851 178.441 176.600 -0.017 0.000 0.985 115 E CA 2.047 58.442 56.400 -0.008 0.000 0.801 115 E CB -0.348 29.347 29.700 -0.008 0.000 0.750 115 E HN 0.537 nan 8.360 nan 0.000 0.452 116 V N -0.897 119.006 119.914 -0.019 0.000 2.719 116 V HA -0.106 4.015 4.120 0.001 0.000 0.252 116 V C 2.427 178.504 176.094 -0.027 0.000 1.065 116 V CA 1.667 63.947 62.300 -0.034 0.000 1.086 116 V CB -0.441 31.353 31.823 -0.048 0.000 0.700 116 V HN 0.289 nan 8.190 nan 0.000 0.467 117 S N 0.726 116.420 115.700 -0.010 0.000 2.356 117 S HA -0.212 4.259 4.470 0.001 0.000 0.223 117 S C 2.251 176.839 174.600 -0.019 0.000 1.032 117 S CA 1.950 60.147 58.200 -0.005 0.000 1.005 117 S CB -0.376 62.835 63.200 0.018 0.000 0.867 117 S HN 0.677 nan 8.310 nan 0.000 0.449 118 R N 0.459 120.951 120.500 -0.013 0.000 2.075 118 R HA 0.080 4.421 4.340 0.001 0.000 0.232 118 R C 2.643 178.927 176.300 -0.027 0.000 1.126 118 R CA 1.309 57.399 56.100 -0.016 0.000 0.963 118 R CB -0.507 29.787 30.300 -0.009 0.000 0.858 118 R HN 0.505 nan 8.270 nan 0.000 0.435 119 A N 0.690 123.492 122.820 -0.031 0.000 1.897 119 A HA 0.005 4.326 4.320 0.001 0.000 0.215 119 A C 2.176 179.731 177.584 -0.047 0.000 1.181 119 A CA 1.503 53.517 52.037 -0.038 0.000 0.620 119 A CB -0.420 18.555 19.000 -0.041 0.000 0.821 119 A HN 0.374 nan 8.150 nan 0.000 0.443 120 A N -1.463 121.324 122.820 -0.055 0.000 2.178 120 A HA 0.279 4.600 4.320 0.001 0.000 0.211 120 A C 0.786 178.329 177.584 -0.069 0.000 1.157 120 A CA 1.123 53.122 52.037 -0.063 0.000 0.780 120 A CB -0.260 18.701 19.000 -0.065 0.000 0.828 120 A HN 0.606 nan 8.150 nan 0.000 0.476 121 D N -1.216 119.141 120.400 -0.072 0.000 2.746 121 D HA -0.122 4.519 4.640 0.001 0.000 0.241 121 D C -0.850 175.355 176.300 -0.158 0.000 1.140 121 D CA 0.840 54.779 54.000 -0.102 0.000 0.707 121 D CB -1.571 39.176 40.800 -0.087 0.000 1.034 121 D HN 0.205 nan 8.370 nan 0.000 0.423 122 V N 2.864 122.692 119.914 -0.143 0.000 2.638 122 V HA 0.361 4.482 4.120 0.001 0.000 0.306 122 V C 0.277 176.298 176.094 -0.123 0.000 1.052 122 V CA -0.946 61.260 62.300 -0.156 0.000 0.885 122 V CB 2.027 33.812 31.823 -0.063 0.000 0.999 122 V HN 0.268 nan 8.190 nan 0.000 0.424 123 H N 4.645 123.722 119.070 0.013 0.000 2.652 123 H HA 0.531 5.088 4.556 0.001 0.000 0.349 123 H C -0.470 174.867 175.328 0.016 0.000 1.099 123 H CA 0.091 56.146 56.048 0.012 0.000 1.417 123 H CB 1.250 31.021 29.762 0.015 0.000 1.457 123 H HN 0.427 nan 8.280 nan 0.000 0.568 124 I N 2.778 123.435 120.570 0.144 0.000 2.478 124 I HA 0.123 4.294 4.170 0.001 0.000 0.287 124 I C -0.301 175.843 176.117 0.044 0.000 1.042 124 I CA -0.831 60.515 61.300 0.078 0.000 1.067 124 I CB 2.177 40.208 38.000 0.052 0.000 1.233 124 I HN 0.119 nan 8.210 nan 0.000 0.431 125 V N 5.492 125.419 119.914 0.023 0.000 2.407 125 V HA 0.567 4.688 4.120 0.001 0.000 0.278 125 V C 0.614 176.691 176.094 -0.029 0.000 1.037 125 V CA -0.363 61.930 62.300 -0.012 0.000 0.900 125 V CB 1.342 33.153 31.823 -0.021 0.000 0.983 125 V HN 0.841 nan 8.190 nan 0.000 0.459 126 A N 4.460 127.259 122.820 -0.036 0.000 2.279 126 A HA 0.930 5.251 4.320 0.001 0.000 0.303 126 A C 0.169 177.716 177.584 -0.063 0.000 1.108 126 A CA -0.068 51.945 52.037 -0.041 0.000 0.830 126 A CB 1.119 20.105 19.000 -0.024 0.000 1.106 126 A HN 1.220 nan 8.150 nan 0.000 0.493 127 A N 0.094 122.874 122.820 -0.066 0.000 2.354 127 A HA 0.833 5.154 4.320 0.001 0.000 0.321 127 A C 0.088 177.625 177.584 -0.077 0.000 1.125 127 A CA -0.066 51.918 52.037 -0.088 0.000 0.799 127 A CB 1.402 20.340 19.000 -0.104 0.000 1.293 127 A HN 1.123 nan 8.150 nan 0.000 0.452 128 T N -1.292 113.180 114.554 -0.136 0.000 2.804 128 T HA 0.787 5.138 4.350 0.001 0.000 0.272 128 T C 0.363 174.894 174.700 -0.281 0.000 0.986 128 T CA 0.929 62.924 62.100 -0.175 0.000 0.999 128 T CB 1.093 69.818 68.868 -0.237 0.000 1.307 128 T HN 2.671 nan 8.240 nan 0.000 0.586 129 G N -0.149 108.353 108.800 -0.498 0.000 2.466 129 G HA2 0.087 4.048 3.960 0.001 0.000 0.316 129 G HA3 0.087 4.048 3.960 0.001 0.000 0.316 129 G C -1.827 173.143 174.900 0.116 0.000 1.270 129 G CA -0.365 44.365 45.100 -0.617 0.000 0.982 129 G HN 0.889 nan 8.290 nan 0.000 0.506 130 L N -1.320 120.037 121.223 0.224 0.000 2.445 130 L HA 0.608 4.949 4.340 0.001 0.000 0.262 130 L C 0.035 177.123 176.870 0.362 0.000 0.974 130 L CA -0.765 54.305 54.840 0.385 0.000 0.822 130 L CB 2.218 44.567 42.059 0.484 0.000 1.339 130 L HN 0.823 nan 8.230 nan 0.000 0.409 131 W N 2.474 123.841 121.300 0.110 0.000 1.836 131 W HA 0.313 4.974 4.660 0.002 0.000 0.628 131 W C 0.767 177.311 176.519 0.042 0.000 1.626 131 W CA -0.054 57.286 57.345 -0.007 0.000 1.714 131 W CB 0.232 29.579 29.460 -0.187 0.000 3.166 131 W HN 0.329 nan 8.180 nan 0.000 0.772 132 F N 0.761 120.397 119.950 -0.524 0.000 2.684 132 F HA 0.336 4.864 4.527 0.002 0.000 0.298 132 F C 0.063 175.689 175.800 -0.289 0.000 1.120 132 F CA -0.546 57.176 58.000 -0.464 0.000 1.332 132 F CB -0.476 38.151 39.000 -0.620 0.000 0.986 132 F HN 0.001 nan 8.300 nan 0.000 0.524 133 D N 2.063 122.416 120.400 -0.078 0.000 2.945 133 D HA 0.255 4.896 4.640 0.001 0.000 0.366 133 D C -2.762 173.627 176.300 0.148 0.000 1.352 133 D CA -1.923 52.114 54.000 0.061 0.000 0.810 133 D CB 0.632 41.484 40.800 0.086 0.000 1.170 133 D HN 0.041 nan 8.370 nan 0.000 0.461 134 P HA 0.237 nan 4.420 nan 0.000 0.271 134 P C -2.535 174.825 177.300 0.099 0.000 1.216 134 P CA -1.015 62.208 63.100 0.204 0.000 0.771 134 P CB 0.765 32.611 31.700 0.243 0.000 0.864 135 P HA 0.215 nan 4.420 nan 0.000 0.279 135 P C 1.242 178.535 177.300 -0.011 0.000 1.282 135 P CA -0.484 62.655 63.100 0.064 0.000 0.788 135 P CB 0.972 32.741 31.700 0.116 0.000 1.139 136 L N -0.272 120.935 121.223 -0.026 0.000 2.079 136 L HA -0.185 4.156 4.340 0.001 0.000 0.210 136 L C 2.490 179.316 176.870 -0.074 0.000 1.081 136 L CA 1.773 56.573 54.840 -0.067 0.000 0.752 136 L CB -0.879 41.155 42.059 -0.042 0.000 0.896 136 L HN 0.345 nan 8.230 nan 0.000 0.433 137 S N -0.996 114.681 115.700 -0.038 0.000 2.442 137 S HA -0.108 4.363 4.470 0.001 0.000 0.236 137 S C 1.858 176.401 174.600 -0.096 0.000 1.007 137 S CA 1.048 59.213 58.200 -0.058 0.000 0.965 137 S CB -0.024 63.151 63.200 -0.042 0.000 0.773 137 S HN 0.295 nan 8.310 nan 0.000 0.504 138 M N 0.249 119.798 119.600 -0.084 0.000 2.556 138 M HA 0.218 4.699 4.480 0.001 0.000 0.264 138 M C 1.973 178.192 176.300 -0.135 0.000 1.163 138 M CA 0.841 56.104 55.300 -0.061 0.000 1.186 138 M CB -0.962 31.674 32.600 0.060 0.000 1.321 138 M HN 0.091 nan 8.290 nan 0.000 0.485 139 R N 0.540 120.774 120.500 -0.442 0.000 2.159 139 R HA -0.019 4.322 4.340 0.001 0.000 0.237 139 R C 1.773 177.757 176.300 -0.528 0.000 1.131 139 R CA 0.954 56.439 56.100 -1.025 0.000 0.982 139 R CB -0.286 29.604 30.300 -0.683 0.000 0.868 139 R HN 0.311 nan 8.270 nan 0.000 0.453 140 L N 0.516 121.607 121.223 -0.220 0.000 2.592 140 L HA 0.119 4.460 4.340 0.001 0.000 0.227 140 L C 0.369 177.234 176.870 -0.008 0.000 1.127 140 L CA -0.089 54.697 54.840 -0.090 0.000 0.884 140 L CB -0.119 41.897 42.059 -0.071 0.000 1.065 140 L HN 0.033 nan 8.230 nan 0.000 0.457 141 R N 0.829 121.359 120.500 0.049 0.000 2.560 141 R HA 0.282 4.622 4.340 0.001 0.000 0.270 141 R C 0.484 176.857 176.300 0.121 0.000 1.074 141 R CA -0.063 56.077 56.100 0.068 0.000 1.140 141 R CB 1.240 31.560 30.300 0.034 0.000 1.073 141 R HN 0.075 nan 8.270 nan 0.000 0.527 142 S N -0.770 114.961 115.700 0.051 0.000 2.693 142 S HA 0.091 4.562 4.470 0.001 0.000 0.276 142 S C 1.199 175.803 174.600 0.007 0.000 1.192 142 S CA -0.773 57.450 58.200 0.039 0.000 0.994 142 S CB 1.332 64.542 63.200 0.016 0.000 1.012 142 S HN 0.391 nan 8.310 nan 0.000 0.550 143 V N 1.093 121.006 119.914 -0.003 0.000 2.490 143 V HA -0.136 3.985 4.120 0.001 0.000 0.250 143 V C 2.165 178.235 176.094 -0.041 0.000 1.061 143 V CA 2.410 64.692 62.300 -0.031 0.000 1.064 143 V CB -1.178 30.636 31.823 -0.016 0.000 0.670 143 V HN 0.935 nan 8.190 nan 0.000 0.461 144 E N 0.186 120.372 120.200 -0.024 0.000 2.072 144 E HA -0.189 4.162 4.350 0.001 0.000 0.191 144 E C 2.163 178.736 176.600 -0.044 0.000 0.985 144 E CA 1.741 58.125 56.400 -0.026 0.000 0.801 144 E CB -0.212 29.480 29.700 -0.013 0.000 0.750 144 E HN 0.733 nan 8.360 nan 0.000 0.452 145 E N 0.285 120.458 120.200 -0.045 0.000 2.047 145 E HA -0.107 4.243 4.350 0.001 0.000 0.191 145 E C 2.096 178.635 176.600 -0.102 0.000 0.987 145 E CA 0.693 57.060 56.400 -0.054 0.000 0.799 145 E CB -0.115 29.559 29.700 -0.043 0.000 0.752 145 E HN 0.195 nan 8.360 nan 0.000 0.449 146 L N 0.815 121.946 121.223 -0.152 0.000 2.079 146 L HA -0.196 4.145 4.340 0.001 0.000 0.210 146 L C 2.554 179.111 176.870 -0.523 0.000 1.081 146 L CA 1.220 55.847 54.840 -0.356 0.000 0.752 146 L CB -0.736 41.106 42.059 -0.361 0.000 0.896 146 L HN 0.184 nan 8.230 nan 0.000 0.433 147 T N -1.325 113.074 114.554 -0.258 0.000 2.720 147 T HA -0.221 4.130 4.350 0.001 0.000 0.268 147 T C 1.947 176.596 174.700 -0.086 0.000 1.037 147 T CA 1.116 63.133 62.100 -0.137 0.000 1.144 147 T CB -0.152 68.699 68.868 -0.028 0.000 0.864 147 T HN 0.229 nan 8.240 nan 0.000 0.444 148 Q N 0.122 119.882 119.800 -0.066 0.000 2.084 148 Q HA -0.009 4.332 4.340 0.001 0.000 0.202 148 Q C 1.981 177.991 176.000 0.015 0.000 0.978 148 Q CA 1.191 56.984 55.803 -0.017 0.000 0.844 148 Q CB -0.750 27.982 28.738 -0.010 0.000 0.898 148 Q HN 0.590 nan 8.270 nan 0.000 0.426 149 F N 0.323 120.176 119.950 -0.162 0.000 2.102 149 F HA -0.201 4.327 4.527 0.001 0.000 0.298 149 F C 1.705 177.555 175.800 0.083 0.000 1.105 149 F CA 1.062 58.999 58.000 -0.104 0.000 1.239 149 F CB -0.388 38.489 39.000 -0.204 0.000 0.991 149 F HN -0.031 nan 8.300 nan 0.000 0.474 150 F N 0.729 120.578 119.950 -0.168 0.000 2.134 150 F HA -0.164 4.363 4.527 0.001 0.000 0.299 150 F C 2.334 178.019 175.800 -0.192 0.000 1.097 150 F CA 1.019 58.874 58.000 -0.241 0.000 1.264 150 F CB -1.660 37.302 39.000 -0.064 0.000 1.001 150 F HN 0.021 nan 8.300 nan 0.000 0.479 151 L N -0.478 120.796 121.223 0.085 0.000 2.083 151 L HA -0.184 4.156 4.340 0.001 0.000 0.209 151 L C 2.706 179.578 176.870 0.003 0.000 1.083 151 L CA 1.255 56.115 54.840 0.034 0.000 0.752 151 L CB -0.654 41.423 42.059 0.030 0.000 0.899 151 L HN 0.056 nan 8.230 nan 0.000 0.433 152 R N 0.773 121.257 120.500 -0.026 0.000 2.083 152 R HA -0.202 4.138 4.340 0.001 0.000 0.237 152 R C 2.059 178.367 176.300 0.013 0.000 1.137 152 R CA 1.918 58.020 56.100 0.003 0.000 0.951 152 R CB -0.199 30.096 30.300 -0.010 0.000 0.851 152 R HN 0.446 nan 8.270 nan 0.000 0.434 153 E N 0.035 120.158 120.200 -0.130 0.000 2.110 153 E HA -0.185 4.165 4.350 0.001 0.000 0.193 153 E C 2.091 178.656 176.600 -0.059 0.000 0.988 153 E CA 1.427 57.756 56.400 -0.119 0.000 0.804 153 E CB -0.088 29.458 29.700 -0.257 0.000 0.745 153 E HN 0.466 nan 8.360 nan 0.000 0.458 154 I N 0.643 121.181 120.570 -0.052 0.000 2.480 154 I HA -0.218 3.953 4.170 0.001 0.000 0.251 154 I C 2.282 178.389 176.117 -0.016 0.000 1.124 154 I CA 1.041 62.316 61.300 -0.041 0.000 1.444 154 I CB 0.029 38.005 38.000 -0.040 0.000 1.098 154 I HN 0.027 nan 8.210 nan 0.000 0.428 155 Q N -0.997 118.813 119.800 0.017 0.000 2.304 155 Q HA -0.070 4.271 4.340 0.001 0.000 0.204 155 Q C 1.851 177.899 176.000 0.080 0.000 0.936 155 Q CA 0.894 56.720 55.803 0.038 0.000 0.878 155 Q CB -0.009 28.756 28.738 0.044 0.000 0.983 155 Q HN 0.465 nan 8.270 nan 0.000 0.516 156 Y N 0.356 120.641 120.300 -0.025 0.000 2.301 156 Y HA 0.276 4.826 4.550 0.001 0.000 0.295 156 Y C 0.638 176.530 175.900 -0.014 0.000 1.119 156 Y CA 1.379 59.471 58.100 -0.015 0.000 1.162 156 Y CB 0.682 39.137 38.460 -0.008 0.000 1.046 156 Y HN 0.083 nan 8.280 nan 0.000 0.538 157 G N 0.262 109.073 108.800 0.017 0.000 2.357 157 G HA2 -0.005 3.956 3.960 0.001 0.000 0.643 157 G HA3 -0.005 3.956 3.960 0.001 0.000 0.643 157 G C -1.609 173.312 174.900 0.035 0.000 1.358 157 G CA -0.585 44.477 45.100 -0.063 0.000 0.986 157 G HN 0.192 nan 8.290 nan 0.000 0.620 158 I N 2.219 122.798 120.570 0.016 0.000 2.396 158 I HA 0.309 4.480 4.170 0.001 0.000 0.289 158 I C 1.198 177.373 176.117 0.096 0.000 1.056 158 I CA 0.480 61.817 61.300 0.063 0.000 1.365 158 I CB 0.629 38.659 38.000 0.050 0.000 1.407 158 I HN 0.947 nan 8.210 nan 0.000 0.509 159 E N 3.733 124.028 120.200 0.158 0.000 3.304 159 E HA -0.330 4.021 4.350 0.001 0.000 0.365 159 E C 0.038 176.734 176.600 0.159 0.000 1.512 159 E CA 1.775 58.274 56.400 0.167 0.000 1.642 159 E CB -0.490 29.294 29.700 0.140 0.000 1.738 159 E HN 0.925 nan 8.360 nan 0.000 0.483 160 D N 0.047 120.510 120.400 0.106 0.000 2.462 160 D HA 0.049 4.690 4.640 0.001 0.000 0.221 160 D C 1.036 177.333 176.300 -0.004 0.000 1.173 160 D CA 0.893 54.938 54.000 0.075 0.000 0.831 160 D CB -0.156 40.696 40.800 0.086 0.000 1.001 160 D HN 0.405 nan 8.370 nan 0.000 0.499 161 T N -3.963 110.583 114.554 -0.013 0.000 3.067 161 T HA 0.251 4.602 4.350 0.001 0.000 0.261 161 T C 1.905 176.552 174.700 -0.087 0.000 1.110 161 T CA 0.740 62.819 62.100 -0.034 0.000 1.113 161 T CB -0.290 68.573 68.868 -0.010 0.000 0.917 161 T HN 0.358 nan 8.240 nan 0.000 0.499 162 G N 1.400 110.104 108.800 -0.160 0.000 2.184 162 G HA2 -0.233 3.728 3.960 0.001 0.000 0.264 162 G HA3 -0.233 3.728 3.960 0.001 0.000 0.264 162 G C 0.087 174.913 174.900 -0.124 0.000 0.975 162 G CA 0.177 45.155 45.100 -0.203 0.000 0.642 162 G HN 0.665 nan 8.290 nan 0.000 0.536 163 I N 1.839 122.362 120.570 -0.078 0.000 2.396 163 I HA 0.272 4.442 4.170 0.001 0.000 0.289 163 I C 1.070 177.157 176.117 -0.050 0.000 1.056 163 I CA -0.353 60.917 61.300 -0.050 0.000 1.365 163 I CB 0.536 38.521 38.000 -0.025 0.000 1.407 163 I HN 0.080 nan 8.210 nan 0.000 0.509 164 R N 5.158 125.627 120.500 -0.051 0.000 2.486 164 R HA 0.680 5.021 4.340 0.001 0.000 0.286 164 R C -0.288 175.982 176.300 -0.050 0.000 0.999 164 R CA -0.827 55.243 56.100 -0.050 0.000 0.993 164 R CB 1.376 31.645 30.300 -0.052 0.000 1.084 164 R HN 0.662 nan 8.270 nan 0.000 0.487 165 A N 0.844 123.629 122.820 -0.058 0.000 2.388 165 A HA 0.415 4.736 4.320 0.001 0.000 0.257 165 A C 0.962 178.496 177.584 -0.084 0.000 1.095 165 A CA -0.140 51.854 52.037 -0.071 0.000 0.791 165 A CB 0.621 19.567 19.000 -0.090 0.000 1.029 165 A HN 0.922 nan 8.150 nan 0.000 0.489 166 G N 0.592 109.337 108.800 -0.091 0.000 3.324 166 G HA2 0.458 4.419 3.960 0.001 0.000 0.251 166 G HA3 0.458 4.419 3.960 0.001 0.000 0.251 166 G C 0.031 174.844 174.900 -0.145 0.000 1.072 166 G CA 0.275 45.310 45.100 -0.109 0.000 0.787 166 G HN 0.709 nan 8.290 nan 0.000 0.537 167 I N -0.492 119.991 120.570 -0.145 0.000 2.984 167 I HA 0.504 4.675 4.170 0.001 0.000 0.303 167 I C -1.422 174.592 176.117 -0.171 0.000 1.381 167 I CA -1.145 60.052 61.300 -0.172 0.000 0.988 167 I CB 2.421 40.330 38.000 -0.151 0.000 1.307 167 I HN -0.134 nan 8.210 nan 0.000 0.460 171 A N 0.894 123.869 122.820 0.258 0.000 2.574 171 A HA 1.041 5.362 4.320 0.001 0.000 0.297 171 A C -0.387 177.314 177.584 0.195 0.000 1.062 171 A CA -0.056 52.154 52.037 0.289 0.000 0.686 171 A CB 1.832 20.984 19.000 0.253 0.000 1.285 171 A HN 2.550 nan 8.150 nan 0.000 0.403 172 T N -1.425 113.256 114.554 0.212 0.000 2.907 172 T HA 0.732 5.083 4.350 0.001 0.000 0.292 172 T C -0.176 174.591 174.700 0.113 0.000 1.043 172 T CA -0.004 62.160 62.100 0.106 0.000 1.003 172 T CB 1.600 70.497 68.868 0.050 0.000 1.084 172 T HN 1.392 nan 8.240 nan 0.000 0.483 173 T N -1.025 113.519 114.554 -0.018 0.000 3.532 173 T HA 0.669 5.020 4.350 0.001 0.000 0.241 173 T C 0.963 175.618 174.700 -0.075 0.000 1.238 173 T CA -0.045 61.995 62.100 -0.100 0.000 1.405 173 T CB -0.362 68.299 68.868 -0.345 0.000 0.971 173 T HN 1.830 nan 8.240 nan 0.000 0.640 174 G N 1.867 110.647 108.800 -0.033 0.000 2.475 174 G HA2 -0.174 3.787 3.960 0.001 0.000 0.223 174 G HA3 -0.174 3.787 3.960 0.001 0.000 0.223 174 G C -0.532 174.345 174.900 -0.037 0.000 1.201 174 G CA -0.623 44.450 45.100 -0.044 0.000 0.962 174 G HN 0.703 nan 8.290 nan 0.000 0.586 175 K N 1.476 121.852 120.400 -0.041 0.000 2.472 175 K HA 0.465 4.786 4.320 0.001 0.000 0.280 175 K C 0.961 177.545 176.600 -0.027 0.000 1.028 175 K CA 0.376 56.642 56.287 -0.034 0.000 1.045 175 K CB 0.092 32.572 32.500 -0.032 0.000 0.902 175 K HN 1.305 nan 8.250 nan 0.000 0.478 176 A N 3.842 126.647 122.820 -0.026 0.000 2.540 176 A HA 0.060 4.381 4.320 0.001 0.000 0.239 176 A C 0.437 178.019 177.584 -0.003 0.000 1.061 176 A CA 0.138 52.164 52.037 -0.018 0.000 0.758 176 A CB -0.040 18.939 19.000 -0.035 0.000 0.991 176 A HN 0.851 nan 8.150 nan 0.000 0.502 177 T N 0.586 115.151 114.554 0.019 0.000 2.874 177 T HA 0.482 4.832 4.350 0.001 0.000 0.281 177 T C -1.957 172.777 174.700 0.056 0.000 0.994 177 T CA -1.485 60.641 62.100 0.043 0.000 1.015 177 T CB 0.838 69.753 68.868 0.079 0.000 1.028 177 T HN 0.321 nan 8.240 nan 0.000 0.523 178 P HA -0.020 nan 4.420 nan 0.000 0.216 178 P C 1.173 178.543 177.300 0.116 0.000 1.150 178 P CA 0.655 63.799 63.100 0.073 0.000 0.837 178 P CB -0.122 31.622 31.700 0.073 0.000 0.786 179 F N 0.706 120.667 119.950 0.018 0.000 2.113 179 F HA -0.138 4.390 4.527 0.001 0.000 0.297 179 F C 2.248 178.077 175.800 0.048 0.000 1.103 179 F CA 1.540 59.559 58.000 0.032 0.000 1.248 179 F CB -0.877 38.145 39.000 0.036 0.000 0.999 179 F HN -0.138 nan 8.300 nan 0.000 0.475 180 Q N 0.107 119.924 119.800 0.028 0.000 2.112 180 Q HA -0.258 4.083 4.340 0.001 0.000 0.206 180 Q C 2.162 178.094 176.000 -0.114 0.000 0.987 180 Q CA 2.123 57.892 55.803 -0.057 0.000 0.858 180 Q CB -0.374 28.380 28.738 0.026 0.000 0.905 180 Q HN 0.562 nan 8.270 nan 0.000 0.420 181 E N 0.398 120.551 120.200 -0.078 0.000 2.058 181 E HA -0.198 4.152 4.350 0.001 0.000 0.194 181 E C 2.066 178.606 176.600 -0.099 0.000 0.997 181 E CA 0.892 57.243 56.400 -0.082 0.000 0.801 181 E CB -0.094 29.578 29.700 -0.046 0.000 0.746 181 E HN 0.345 nan 8.360 nan 0.000 0.450 182 L N 0.546 121.687 121.223 -0.136 0.000 2.042 182 L HA -0.202 4.138 4.340 0.001 0.000 0.210 182 L C 2.523 179.294 176.870 -0.166 0.000 1.076 182 L CA 0.984 55.735 54.840 -0.149 0.000 0.749 182 L CB -0.523 41.401 42.059 -0.224 0.000 0.893 182 L HN 0.114 nan 8.230 nan 0.000 0.432 183 V N -0.242 119.503 119.914 -0.282 0.000 2.287 183 V HA -0.303 3.818 4.120 0.001 0.000 0.248 183 V C 2.462 178.618 176.094 0.104 0.000 1.053 183 V CA 1.416 63.657 62.300 -0.099 0.000 1.027 183 V CB -0.429 31.308 31.823 -0.142 0.000 0.646 183 V HN 0.260 nan 8.190 nan 0.000 0.447 184 L N -0.182 121.061 121.223 0.033 0.000 2.046 184 L HA -0.162 4.179 4.340 0.001 0.000 0.208 184 L C 2.388 179.359 176.870 0.169 0.000 1.077 184 L CA 1.834 56.723 54.840 0.081 0.000 0.747 184 L CB -0.959 40.982 42.059 -0.196 0.000 0.896 184 L HN 0.306 nan 8.230 nan 0.000 0.432 185 K N -0.997 119.449 120.400 0.076 0.000 2.057 185 K HA -0.093 4.228 4.320 0.001 0.000 0.207 185 K C 2.102 178.784 176.600 0.137 0.000 1.049 185 K CA 1.330 57.675 56.287 0.097 0.000 0.931 185 K CB -0.318 32.205 32.500 0.038 0.000 0.714 185 K HN 0.311 nan 8.250 nan 0.000 0.440 186 A N 1.505 124.408 122.820 0.139 0.000 1.930 186 A HA -0.033 4.288 4.320 0.001 0.000 0.217 186 A C 2.364 180.156 177.584 0.346 0.000 1.175 186 A CA 1.562 53.701 52.037 0.170 0.000 0.627 186 A CB -0.557 18.469 19.000 0.043 0.000 0.815 186 A HN 0.311 nan 8.150 nan 0.000 0.443 187 A N 0.113 123.175 122.820 0.404 0.000 1.877 187 A HA 0.135 4.455 4.320 0.001 0.000 0.216 187 A C 2.515 180.215 177.584 0.194 0.000 1.186 187 A CA 2.133 54.344 52.037 0.290 0.000 0.620 187 A CB -1.065 18.071 19.000 0.227 0.000 0.822 187 A HN 1.036 nan 8.150 nan 0.000 0.443 188 A N -0.029 122.936 122.820 0.241 0.000 1.883 188 A HA -0.193 4.127 4.320 0.001 0.000 0.217 188 A C 2.241 179.894 177.584 0.115 0.000 1.186 188 A CA 1.656 53.800 52.037 0.178 0.000 0.624 188 A CB -0.483 18.684 19.000 0.279 0.000 0.822 188 A HN 0.580 nan 8.150 nan 0.000 0.444 189 R N -0.514 120.060 120.500 0.124 0.000 2.092 189 R HA -0.001 4.340 4.340 0.001 0.000 0.231 189 R C 2.392 178.739 176.300 0.078 0.000 1.119 189 R CA 1.105 57.257 56.100 0.087 0.000 0.970 189 R CB -0.436 29.910 30.300 0.076 0.000 0.864 189 R HN 0.498 nan 8.270 nan 0.000 0.440 190 A N 0.449 123.338 122.820 0.116 0.000 1.969 190 A HA -0.140 4.180 4.320 0.001 0.000 0.218 190 A C 2.183 179.790 177.584 0.038 0.000 1.169 190 A CA 1.564 53.660 52.037 0.099 0.000 0.635 190 A CB -0.464 18.650 19.000 0.190 0.000 0.810 190 A HN 0.283 nan 8.150 nan 0.000 0.445 191 S N -0.313 115.399 115.700 0.019 0.000 2.356 191 S HA -0.111 4.360 4.470 0.001 0.000 0.223 191 S C 1.946 176.530 174.600 -0.028 0.000 1.032 191 S CA 1.442 59.623 58.200 -0.033 0.000 1.005 191 S CB -0.485 62.676 63.200 -0.064 0.000 0.867 191 S HN 0.505 nan 8.310 nan 0.000 0.449 192 L N 0.907 122.128 121.223 -0.004 0.000 2.042 192 L HA -0.103 4.238 4.340 0.001 0.000 0.210 192 L C 2.904 179.772 176.870 -0.004 0.000 1.076 192 L CA 1.400 56.239 54.840 -0.002 0.000 0.749 192 L CB -0.635 41.434 42.059 0.016 0.000 0.893 192 L HN 0.435 nan 8.230 nan 0.000 0.432 193 A N -0.566 122.257 122.820 0.004 0.000 1.968 193 A HA -0.138 4.182 4.320 0.001 0.000 0.217 193 A C 2.307 179.886 177.584 -0.008 0.000 1.169 193 A CA 1.896 53.934 52.037 0.003 0.000 0.638 193 A CB -0.527 18.481 19.000 0.013 0.000 0.812 193 A HN 0.517 nan 8.150 nan 0.000 0.446 194 T N -6.198 108.346 114.554 -0.016 0.000 3.000 194 T HA 0.431 4.782 4.350 0.001 0.000 0.248 194 T C 1.481 176.153 174.700 -0.048 0.000 1.034 194 T CA 1.150 63.232 62.100 -0.029 0.000 1.060 194 T CB 0.426 69.275 68.868 -0.032 0.000 0.983 194 T HN 1.619 nan 8.240 nan 0.000 0.482 195 G N 0.922 109.687 108.800 -0.057 0.000 2.194 195 G HA2 -0.218 3.743 3.960 0.001 0.000 0.236 195 G HA3 -0.218 3.743 3.960 0.001 0.000 0.236 195 G C 0.101 174.933 174.900 -0.113 0.000 0.987 195 G CA -0.077 44.978 45.100 -0.075 0.000 0.635 195 G HN 0.698 nan 8.290 nan 0.000 0.520 196 V N 3.816 123.658 119.914 -0.120 0.000 2.655 196 V HA 0.374 4.494 4.120 0.001 0.000 0.300 196 V C -0.858 175.104 176.094 -0.220 0.000 1.044 196 V CA -0.554 61.645 62.300 -0.168 0.000 1.095 196 V CB 1.216 32.958 31.823 -0.135 0.000 0.952 196 V HN 0.281 nan 8.190 nan 0.000 0.485 197 P HA 0.278 nan 4.420 nan 0.000 0.274 197 P C -0.999 176.127 177.300 -0.291 0.000 1.256 197 P CA -0.241 62.600 63.100 -0.430 0.000 0.795 197 P CB 0.846 31.920 31.700 -1.044 0.000 1.038 198 V N 0.104 119.907 119.914 -0.186 0.000 2.495 198 V HA 0.490 4.611 4.120 0.001 0.000 0.298 198 V C 0.326 176.455 176.094 0.059 0.000 1.031 198 V CA -0.266 61.966 62.300 -0.114 0.000 0.871 198 V CB 1.598 33.267 31.823 -0.257 0.000 0.988 198 V HN 0.619 nan 8.190 nan 0.000 0.432 199 T N 3.025 117.627 114.554 0.080 0.000 2.863 199 T HA 0.713 5.064 4.350 0.001 0.000 0.285 199 T C -0.274 174.499 174.700 0.121 0.000 1.009 199 T CA -0.127 62.059 62.100 0.144 0.000 0.989 199 T CB 1.486 70.449 68.868 0.158 0.000 1.004 199 T HN 1.032 nan 8.240 nan 0.000 0.455 200 T N 1.266 115.900 114.554 0.133 0.000 2.924 200 T HA 0.558 4.909 4.350 0.001 0.000 0.291 200 T C -0.766 174.016 174.700 0.137 0.000 1.045 200 T CA -0.778 61.429 62.100 0.179 0.000 1.015 200 T CB 1.310 70.313 68.868 0.225 0.000 1.103 200 T HN 0.791 nan 8.240 nan 0.000 0.496 201 H N 0.700 119.853 119.070 0.138 0.000 2.467 201 H HA 0.653 5.210 4.556 0.001 0.000 0.326 201 H C -0.065 175.386 175.328 0.205 0.000 1.094 201 H CA -0.256 55.893 56.048 0.169 0.000 1.253 201 H CB 1.213 31.264 29.762 0.482 0.000 1.439 201 H HN 1.036 nan 8.280 nan 0.000 0.479 202 T N 1.684 116.180 114.554 -0.097 0.000 2.865 202 T HA 0.656 5.007 4.350 0.001 0.000 0.294 202 T C -0.525 174.127 174.700 -0.080 0.000 1.119 202 T CA -0.784 61.327 62.100 0.019 0.000 1.007 202 T CB 1.449 70.351 68.868 0.057 0.000 1.225 202 T HN 0.733 nan 8.240 nan 0.000 0.515 203 A N 0.957 123.774 122.820 -0.005 0.000 2.838 203 A HA 0.743 5.064 4.320 0.001 0.000 0.337 203 A C 1.651 179.210 177.584 -0.041 0.000 1.383 203 A CA -0.153 51.865 52.037 -0.032 0.000 0.985 203 A CB -0.846 18.138 19.000 -0.027 0.000 1.157 203 A HN 1.404 nan 8.150 nan 0.000 0.497 204 A N 1.811 124.623 122.820 -0.013 0.000 1.896 204 A HA -0.256 4.065 4.320 0.001 0.000 0.220 204 A C 2.645 180.157 177.584 -0.120 0.000 1.206 204 A CA 2.836 54.892 52.037 0.031 0.000 0.647 204 A CB -1.099 17.954 19.000 0.088 0.000 0.828 204 A HN 1.693 nan 8.150 nan 0.000 0.455 205 S N -0.281 115.364 115.700 -0.092 0.000 2.374 205 S HA -0.282 4.189 4.470 0.001 0.000 0.227 205 S C 1.590 176.078 174.600 -0.185 0.000 1.037 205 S CA 1.752 59.881 58.200 -0.118 0.000 1.024 205 S CB -0.640 62.520 63.200 -0.067 0.000 0.861 205 S HN 0.724 nan 8.310 nan 0.000 0.456 206 Q N 0.499 120.197 119.800 -0.171 0.000 2.247 206 Q HA 0.341 4.682 4.340 0.001 0.000 0.205 206 Q C -0.228 175.619 176.000 -0.254 0.000 0.896 206 Q CA -0.251 55.446 55.803 -0.176 0.000 0.950 206 Q CB -0.032 28.641 28.738 -0.109 0.000 1.054 206 Q HN 0.512 nan 8.270 nan 0.000 0.482 207 R N 0.295 120.504 120.500 -0.486 0.000 3.627 207 R HA -0.221 4.120 4.340 0.001 0.000 0.281 207 R C -0.179 176.007 176.300 -0.190 0.000 1.140 207 R CA 0.513 56.177 56.100 -0.727 0.000 0.761 207 R CB -1.533 28.407 30.300 -0.599 0.000 1.181 207 R HN 0.341 nan 8.270 nan 0.000 0.472 208 D N -0.024 120.329 120.400 -0.078 0.000 2.203 208 D HA -0.146 4.495 4.640 0.001 0.000 0.199 208 D C 2.050 178.386 176.300 0.060 0.000 0.997 208 D CA 1.815 55.818 54.000 0.004 0.000 0.863 208 D CB -0.375 40.442 40.800 0.028 0.000 0.928 208 D HN 0.609 nan 8.370 nan 0.000 0.458 209 G N 0.507 109.424 108.800 0.195 0.000 2.503 209 G HA2 -0.335 3.626 3.960 0.001 0.000 0.221 209 G HA3 -0.335 3.626 3.960 0.001 0.000 0.221 209 G C 1.545 176.461 174.900 0.027 0.000 1.131 209 G CA 1.002 46.176 45.100 0.123 0.000 0.756 209 G HN 0.329 nan 8.290 nan 0.000 0.572 210 E N -0.041 120.230 120.200 0.118 0.000 2.051 210 E HA -0.181 4.169 4.350 0.001 0.000 0.192 210 E C 2.646 179.232 176.600 -0.024 0.000 0.991 210 E CA 1.320 57.745 56.400 0.042 0.000 0.799 210 E CB -0.189 29.554 29.700 0.073 0.000 0.748 210 E HN 0.761 nan 8.360 nan 0.000 0.449 211 Q N 0.870 120.649 119.800 -0.036 0.000 2.119 211 Q HA -0.231 4.110 4.340 0.001 0.000 0.201 211 Q C 1.888 177.802 176.000 -0.143 0.000 0.972 211 Q CA 1.332 57.092 55.803 -0.071 0.000 0.847 211 Q CB -0.115 28.585 28.738 -0.063 0.000 0.903 211 Q HN 0.350 nan 8.270 nan 0.000 0.433 212 Q N 0.654 120.351 119.800 -0.171 0.000 2.079 212 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 212 Q C 2.289 178.068 176.000 -0.368 0.000 0.974 212 Q CA 1.376 56.963 55.803 -0.360 0.000 0.840 212 Q CB -0.269 28.340 28.738 -0.215 0.000 0.898 212 Q HN 0.544 nan 8.270 nan 0.000 0.430 213 A N 1.645 124.370 122.820 -0.159 0.000 1.908 213 A HA -0.173 4.148 4.320 0.001 0.000 0.218 213 A C 2.384 180.014 177.584 0.076 0.000 1.181 213 A CA 1.739 53.744 52.037 -0.053 0.000 0.627 213 A CB -0.873 17.969 19.000 -0.263 0.000 0.818 213 A HN 0.407 nan 8.150 nan 0.000 0.445 214 A N -0.131 122.681 122.820 -0.013 0.000 1.883 214 A HA -0.115 4.206 4.320 0.001 0.000 0.217 214 A C 2.110 179.690 177.584 -0.007 0.000 1.186 214 A CA 1.703 53.744 52.037 0.007 0.000 0.624 214 A CB -0.648 18.341 19.000 -0.018 0.000 0.822 214 A HN 0.488 nan 8.150 nan 0.000 0.444 215 I N -1.687 118.814 120.570 -0.115 0.000 2.252 215 I HA -0.211 3.960 4.170 0.001 0.000 0.245 215 I C 2.179 178.289 176.117 -0.010 0.000 1.102 215 I CA 1.101 62.325 61.300 -0.127 0.000 1.385 215 I CB -0.361 37.484 38.000 -0.258 0.000 1.064 215 I HN 0.271 nan 8.210 nan 0.000 0.414 216 F N 1.116 121.104 119.950 0.063 0.000 2.134 216 F HA -0.173 4.355 4.527 0.002 0.000 0.299 216 F C 2.518 178.374 175.800 0.094 0.000 1.097 216 F CA 1.277 59.331 58.000 0.089 0.000 1.264 216 F CB -0.933 38.147 39.000 0.134 0.000 1.001 216 F HN 0.106 nan 8.300 nan 0.000 0.479 217 E N -0.278 120.100 120.200 0.296 0.000 2.150 217 E HA -0.160 4.190 4.350 0.001 0.000 0.193 217 E C 2.256 178.932 176.600 0.127 0.000 0.985 217 E CA 1.388 57.906 56.400 0.196 0.000 0.814 217 E CB -0.266 29.542 29.700 0.180 0.000 0.752 217 E HN 0.367 nan 8.360 nan 0.000 0.466 218 S N 0.643 116.405 115.700 0.103 0.000 2.507 218 S HA -0.086 4.384 4.470 0.001 0.000 0.235 218 S C 1.549 176.193 174.600 0.073 0.000 0.988 218 S CA 0.693 58.934 58.200 0.069 0.000 0.944 218 S CB 0.072 63.297 63.200 0.043 0.000 0.762 218 S HN 0.116 nan 8.310 nan 0.000 0.526 219 E N 0.564 120.827 120.200 0.105 0.000 2.472 219 E HA 0.216 4.566 4.350 0.001 0.000 0.196 219 E C 1.296 177.948 176.600 0.087 0.000 1.033 219 E CA 0.546 57.006 56.400 0.100 0.000 0.886 219 E CB 0.318 30.097 29.700 0.132 0.000 0.944 219 E HN 0.709 nan 8.360 nan 0.000 0.492 220 G N 1.826 110.679 108.800 0.089 0.000 2.132 220 G HA2 -0.260 3.701 3.960 0.001 0.000 0.234 220 G HA3 -0.260 3.701 3.960 0.001 0.000 0.234 220 G C -0.017 174.919 174.900 0.060 0.000 0.989 220 G CA 0.331 45.470 45.100 0.064 0.000 0.676 220 G HN 0.214 nan 8.290 nan 0.000 0.522 221 L N 1.771 123.048 121.223 0.090 0.000 2.349 221 L HA 0.747 5.088 4.340 0.001 0.000 0.275 221 L C 0.900 177.789 176.870 0.031 0.000 1.115 221 L CA 0.091 54.962 54.840 0.051 0.000 0.820 221 L CB 1.505 43.595 42.059 0.051 0.000 1.135 221 L HN 0.343 nan 8.230 nan 0.000 0.445 222 S N 5.736 121.423 115.700 -0.021 0.000 2.531 222 S HA 0.314 4.785 4.470 0.001 0.000 0.279 222 S C -1.600 172.922 174.600 -0.131 0.000 1.305 222 S CA -0.977 57.184 58.200 -0.066 0.000 1.058 222 S CB 0.746 63.907 63.200 -0.064 0.000 0.899 222 S HN 0.628 nan 8.310 nan 0.000 0.493 223 P HA -0.124 nan 4.420 nan 0.000 0.218 223 P C 1.457 178.531 177.300 -0.377 0.000 1.146 223 P CA 1.276 63.943 63.100 -0.722 0.000 0.813 223 P CB -0.156 30.690 31.700 -1.424 0.000 0.778 224 S N -1.601 113.963 115.700 -0.226 0.000 2.547 224 S HA -0.061 4.410 4.470 0.001 0.000 0.235 224 S C 1.562 176.178 174.600 0.026 0.000 0.980 224 S CA 0.623 58.769 58.200 -0.089 0.000 0.941 224 S CB -0.622 62.538 63.200 -0.066 0.000 0.763 224 S HN 0.002 nan 8.310 nan 0.000 0.532 225 R N 0.643 121.143 120.500 -0.000 0.000 2.393 225 R HA 0.450 4.791 4.340 0.001 0.000 0.244 225 R C -0.545 175.817 176.300 0.104 0.000 0.920 225 R CA -0.068 56.043 56.100 0.019 0.000 1.076 225 R CB 0.129 30.380 30.300 -0.082 0.000 1.119 225 R HN 0.366 nan 8.270 nan 0.000 0.524 226 V N 0.328 120.340 119.914 0.164 0.000 2.604 226 V HA 0.321 4.442 4.120 0.001 0.000 0.305 226 V C -0.385 175.836 176.094 0.213 0.000 1.043 226 V CA -1.283 61.118 62.300 0.169 0.000 0.888 226 V CB 2.590 34.468 31.823 0.092 0.000 0.995 226 V HN 0.144 nan 8.190 nan 0.000 0.429 227 C N 6.500 125.882 119.300 0.137 0.000 2.345 227 C HA 0.653 5.114 4.460 0.001 0.000 0.323 227 C C -0.041 174.952 174.990 0.005 0.000 1.276 227 C CA -0.540 58.441 59.018 -0.061 0.000 1.543 227 C CB -0.504 27.053 27.740 -0.305 0.000 2.211 227 C HN 0.826 nan 8.230 nan 0.000 0.493 228 I N 6.684 127.234 120.570 -0.032 0.000 2.281 228 I HA 0.313 4.484 4.170 0.001 0.000 0.293 228 I C 1.315 177.387 176.117 -0.075 0.000 1.085 228 I CA 0.337 61.611 61.300 -0.044 0.000 1.257 228 I CB 0.536 38.471 38.000 -0.110 0.000 1.430 228 I HN 0.907 nan 8.210 nan 0.000 0.489 229 G N 3.576 112.329 108.800 -0.079 0.000 2.606 229 G HA2 0.145 4.106 3.960 0.001 0.000 0.252 229 G HA3 0.145 4.106 3.960 0.001 0.000 0.252 229 G C 0.393 175.160 174.900 -0.221 0.000 1.206 229 G CA -0.146 44.833 45.100 -0.201 0.000 0.861 229 G HN 0.818 nan 8.290 nan 0.000 0.561 230 H N -0.634 118.337 119.070 -0.165 0.000 2.822 230 H HA -0.166 4.391 4.556 0.001 0.000 0.295 230 H C 1.955 177.208 175.328 -0.125 0.000 1.151 230 H CA 0.630 56.546 56.048 -0.221 0.000 1.151 230 H CB -1.746 27.843 29.762 -0.288 0.000 1.343 230 H HN 0.372 nan 8.280 nan 0.000 0.382 231 S N 0.163 115.862 115.700 -0.002 0.000 2.453 231 S HA -0.094 4.377 4.470 0.001 0.000 0.231 231 S C 1.686 176.304 174.600 0.031 0.000 1.005 231 S CA 0.976 59.188 58.200 0.020 0.000 0.949 231 S CB 0.082 63.251 63.200 -0.053 0.000 0.774 231 S HN 0.674 nan 8.310 nan 0.000 0.510 232 D N 0.966 121.370 120.400 0.007 0.000 2.363 232 D HA -0.059 4.582 4.640 0.001 0.000 0.226 232 D C 0.264 176.581 176.300 0.028 0.000 1.020 232 D CA 0.397 54.411 54.000 0.023 0.000 0.892 232 D CB -0.310 40.502 40.800 0.021 0.000 0.900 232 D HN 0.165 nan 8.370 nan 0.000 0.531 233 D N -0.011 120.398 120.400 0.016 0.000 2.349 233 D HA 0.006 4.647 4.640 0.001 0.000 0.224 233 D C 0.319 176.638 176.300 0.031 0.000 1.029 233 D CA 0.611 54.616 54.000 0.008 0.000 0.879 233 D CB 0.363 41.145 40.800 -0.030 0.000 0.906 233 D HN 0.169 nan 8.370 nan 0.000 0.528 234 T N -1.057 113.533 114.554 0.059 0.000 2.907 234 T HA 0.183 4.534 4.350 0.001 0.000 0.292 234 T C -0.167 174.577 174.700 0.073 0.000 1.043 234 T CA -0.755 61.384 62.100 0.065 0.000 1.003 234 T CB 1.658 70.581 68.868 0.091 0.000 1.084 234 T HN -0.314 nan 8.240 nan 0.000 0.483 235 D N 1.150 121.584 120.400 0.058 0.000 2.360 235 D HA 0.068 4.709 4.640 0.001 0.000 0.210 235 D C 0.108 176.447 176.300 0.065 0.000 1.047 235 D CA 0.114 54.147 54.000 0.055 0.000 0.854 235 D CB 0.283 41.106 40.800 0.039 0.000 0.936 235 D HN 0.545 nan 8.370 nan 0.000 0.514 236 D N 1.500 121.950 120.400 0.083 0.000 2.422 236 D HA -0.070 4.571 4.640 0.001 0.000 0.263 236 D C 1.324 177.697 176.300 0.121 0.000 1.334 236 D CA -0.147 53.912 54.000 0.099 0.000 1.105 236 D CB 0.277 41.136 40.800 0.098 0.000 1.107 236 D HN -0.031 nan 8.370 nan 0.000 0.522 237 L N 3.108 124.381 121.223 0.082 0.000 2.265 237 L HA -0.184 4.157 4.340 0.001 0.000 0.215 237 L C 2.422 179.336 176.870 0.073 0.000 1.117 237 L CA 1.441 56.323 54.840 0.070 0.000 0.782 237 L CB -0.453 41.642 42.059 0.059 0.000 0.914 237 L HN 0.425 nan 8.230 nan 0.000 0.441 238 S N -1.955 113.798 115.700 0.087 0.000 2.383 238 S HA -0.265 4.206 4.470 0.001 0.000 0.227 238 S C 2.089 176.758 174.600 0.115 0.000 1.026 238 S CA 1.041 59.292 58.200 0.086 0.000 0.981 238 S CB -0.981 62.262 63.200 0.071 0.000 0.818 238 S HN 0.529 nan 8.310 nan 0.000 0.472 239 Y N 2.985 123.284 120.300 -0.003 0.000 2.089 239 Y HA 0.019 4.570 4.550 0.001 0.000 0.282 239 Y C 1.968 177.854 175.900 -0.024 0.000 1.139 239 Y CA 1.216 59.308 58.100 -0.014 0.000 1.123 239 Y CB -0.847 37.602 38.460 -0.018 0.000 0.980 239 Y HN 0.215 nan 8.280 nan 0.000 0.493 240 L N -0.152 120.967 121.223 -0.173 0.000 1.990 240 L HA -0.301 4.040 4.340 0.001 0.000 0.213 240 L C 2.403 179.134 176.870 -0.232 0.000 1.072 240 L CA 2.421 57.090 54.840 -0.286 0.000 0.755 240 L CB -1.406 40.566 42.059 -0.145 0.000 0.889 240 L HN 0.356 nan 8.230 nan 0.000 0.432 241 T N -2.010 112.476 114.554 -0.113 0.000 2.915 241 T HA -0.021 4.330 4.350 0.001 0.000 0.269 241 T C 1.943 176.570 174.700 -0.121 0.000 1.071 241 T CA 0.801 62.838 62.100 -0.106 0.000 1.132 241 T CB -0.316 68.598 68.868 0.075 0.000 0.878 241 T HN 0.371 nan 8.240 nan 0.000 0.479 242 A N 1.870 124.646 122.820 -0.074 0.000 1.877 242 A HA 0.133 4.454 4.320 0.001 0.000 0.216 242 A C 2.346 179.891 177.584 -0.065 0.000 1.186 242 A CA 1.146 53.162 52.037 -0.035 0.000 0.620 242 A CB -0.849 18.160 19.000 0.014 0.000 0.822 242 A HN 0.501 nan 8.150 nan 0.000 0.443 243 L N -0.819 120.319 121.223 -0.142 0.000 2.072 243 L HA -0.118 4.222 4.340 0.001 0.000 0.205 243 L C 3.068 179.896 176.870 -0.070 0.000 1.079 243 L CA 0.939 55.729 54.840 -0.082 0.000 0.752 243 L CB -0.564 41.358 42.059 -0.228 0.000 0.906 243 L HN 0.408 nan 8.230 nan 0.000 0.436 244 A N 0.290 122.934 122.820 -0.294 0.000 1.940 244 A HA -0.185 4.136 4.320 0.001 0.000 0.219 244 A C 2.513 179.815 177.584 -0.471 0.000 1.176 244 A CA 1.739 53.456 52.037 -0.533 0.000 0.631 244 A CB -0.714 17.612 19.000 -1.123 0.000 0.814 244 A HN 0.394 nan 8.150 nan 0.000 0.446 245 A N -0.427 122.202 122.820 -0.317 0.000 2.070 245 A HA -0.125 4.196 4.320 0.001 0.000 0.220 245 A C 2.150 179.724 177.584 -0.016 0.000 1.159 245 A CA 1.434 53.437 52.037 -0.057 0.000 0.656 245 A CB -0.374 18.646 19.000 0.033 0.000 0.800 245 A HN 0.567 nan 8.150 nan 0.000 0.453 246 R N -1.879 118.610 120.500 -0.017 0.000 2.275 246 R HA 0.204 4.545 4.340 0.001 0.000 0.199 246 R C 1.338 177.545 176.300 -0.155 0.000 0.989 246 R CA 0.648 56.743 56.100 -0.008 0.000 1.016 246 R CB 0.049 30.428 30.300 0.132 0.000 0.918 246 R HN 0.655 nan 8.270 nan 0.000 0.473 247 G N -1.008 107.688 108.800 -0.173 0.000 2.192 247 G HA2 -0.241 3.720 3.960 0.001 0.000 0.193 247 G HA3 -0.241 3.720 3.960 0.001 0.000 0.193 247 G C -0.277 174.430 174.900 -0.321 0.000 0.999 247 G CA -0.659 44.297 45.100 -0.240 0.000 0.659 247 G HN 0.145 nan 8.290 nan 0.000 0.503 248 Y N -0.048 120.200 120.300 -0.087 0.000 2.314 248 Y HA 0.620 5.171 4.550 0.001 0.000 0.334 248 Y C 1.096 176.914 175.900 -0.136 0.000 1.266 248 Y CA -0.363 57.682 58.100 -0.092 0.000 1.391 248 Y CB 0.581 38.987 38.460 -0.090 0.000 1.306 248 Y HN 0.127 nan 8.280 nan 0.000 0.558 249 L N 3.317 124.563 121.223 0.038 0.000 2.325 249 L HA 0.312 4.653 4.340 0.001 0.000 0.279 249 L C -0.735 176.068 176.870 -0.111 0.000 1.054 249 L CA -0.187 54.585 54.840 -0.112 0.000 0.804 249 L CB 0.676 42.562 42.059 -0.290 0.000 1.200 249 L HN 0.367 nan 8.230 nan 0.000 0.436 250 I N 2.552 123.039 120.570 -0.138 0.000 2.330 250 I HA 0.299 4.470 4.170 0.001 0.000 0.289 250 I C 0.709 176.749 176.117 -0.130 0.000 1.001 250 I CA -0.335 60.884 61.300 -0.135 0.000 1.193 250 I CB 1.005 38.920 38.000 -0.141 0.000 1.345 250 I HN 0.615 nan 8.210 nan 0.000 0.461 251 G N 7.449 116.174 108.800 -0.126 0.000 2.448 251 G HA2 0.495 4.456 3.960 0.001 0.000 0.309 251 G HA3 0.495 4.456 3.960 0.001 0.000 0.309 251 G C -0.047 174.798 174.900 -0.092 0.000 1.027 251 G CA -0.402 44.629 45.100 -0.116 0.000 1.104 251 G HN 0.569 nan 8.290 nan 0.000 0.428 252 L N 3.111 124.297 121.223 -0.061 0.000 2.556 252 L HA 0.239 4.580 4.340 0.001 0.000 0.245 252 L C 0.298 177.151 176.870 -0.029 0.000 1.174 252 L CA -0.531 54.291 54.840 -0.029 0.000 1.117 252 L CB 0.524 42.589 42.059 0.010 0.000 1.409 252 L HN 0.677 nan 8.230 nan 0.000 0.411 253 D N -1.039 119.305 120.400 -0.094 0.000 2.369 253 D HA 0.046 4.687 4.640 0.001 0.000 0.211 253 D C 1.288 177.477 176.300 -0.185 0.000 1.077 253 D CA -0.046 53.876 54.000 -0.130 0.000 0.842 253 D CB 0.679 41.307 40.800 -0.287 0.000 0.947 253 D HN 0.278 nan 8.370 nan 0.000 0.509 254 G N 0.666 109.337 108.800 -0.215 0.000 4.144 254 G HA2 0.190 4.150 3.960 0.001 0.000 0.297 254 G HA3 0.190 4.150 3.960 0.001 0.000 0.297 254 G C 0.972 175.869 174.900 -0.005 0.000 1.090 254 G CA -0.368 44.493 45.100 -0.398 0.000 0.870 254 G HN 0.045 nan 8.290 nan 0.000 0.532 255 I N 1.901 122.537 120.570 0.111 0.000 2.113 255 I HA -0.138 4.032 4.170 0.001 0.000 0.242 255 I C -0.152 176.098 176.117 0.223 0.000 1.057 255 I CA 1.427 62.867 61.300 0.233 0.000 1.314 255 I CB -1.824 36.371 38.000 0.325 0.000 1.022 255 I HN 0.138 nan 8.210 nan 0.000 0.408 256 P HA -0.122 nan 4.420 nan 0.000 0.242 256 P C 0.032 177.381 177.300 0.081 0.000 1.197 256 P CA 0.367 63.208 63.100 -0.433 0.000 0.765 256 P CB -0.335 30.627 31.700 -1.230 0.000 0.936 257 W N 1.556 122.855 121.300 -0.000 0.000 2.565 257 W HA 0.384 5.045 4.660 0.001 0.000 0.325 257 W C 0.696 177.255 176.519 0.066 0.000 1.408 257 W CA 0.769 58.150 57.345 0.060 0.000 1.350 257 W CB -0.094 29.394 29.460 0.046 0.000 1.426 257 W HN -0.124 nan 8.180 nan 0.000 0.538 258 S N 1.929 117.736 115.700 0.179 0.000 2.563 258 S HA 0.583 5.054 4.470 0.001 0.000 0.279 258 S C -0.088 174.560 174.600 0.080 0.000 1.155 258 S CA -0.115 58.173 58.200 0.145 0.000 0.928 258 S CB 0.865 64.168 63.200 0.172 0.000 1.107 258 S HN 0.519 nan 8.310 nan 0.000 0.462 259 A N 4.819 127.681 122.820 0.070 0.000 2.423 259 A HA 0.448 4.769 4.320 0.001 0.000 0.246 259 A C 0.577 178.189 177.584 0.046 0.000 1.278 259 A CA -0.269 51.794 52.037 0.044 0.000 0.903 259 A CB -0.365 18.657 19.000 0.037 0.000 0.997 259 A HN 0.811 nan 8.150 nan 0.000 0.510 260 I N 0.499 121.103 120.570 0.057 0.000 2.821 260 I HA 0.084 4.255 4.170 0.001 0.000 0.294 260 I C 1.614 177.758 176.117 0.045 0.000 1.210 260 I CA 1.668 62.998 61.300 0.049 0.000 1.430 260 I CB 0.198 38.230 38.000 0.053 0.000 1.356 260 I HN 0.532 nan 8.210 nan 0.000 0.563 261 G N 5.332 114.153 108.800 0.035 0.000 2.358 261 G HA2 -0.295 3.666 3.960 0.001 0.000 0.224 261 G HA3 -0.295 3.666 3.960 0.001 0.000 0.224 261 G C 0.433 175.348 174.900 0.025 0.000 1.073 261 G CA -0.243 44.876 45.100 0.031 0.000 0.635 261 G HN 0.473 nan 8.290 nan 0.000 0.509 262 L N 1.676 122.915 121.223 0.026 0.000 2.688 262 L HA 0.438 4.779 4.340 0.001 0.000 0.234 262 L C 1.716 178.597 176.870 0.018 0.000 1.192 262 L CA 0.651 55.502 54.840 0.019 0.000 0.984 262 L CB 0.394 42.462 42.059 0.015 0.000 1.232 262 L HN 0.389 nan 8.230 nan 0.000 0.465 263 E N -0.796 119.416 120.200 0.020 0.000 2.472 263 E HA -0.196 4.155 4.350 0.001 0.000 0.200 263 E C 1.402 178.010 176.600 0.014 0.000 1.046 263 E CA 0.395 56.806 56.400 0.019 0.000 0.871 263 E CB 0.123 29.834 29.700 0.019 0.000 0.806 263 E HN 0.373 nan 8.360 nan 0.000 0.533 264 D N 0.539 120.945 120.400 0.011 0.000 2.097 264 D HA -0.114 4.527 4.640 0.001 0.000 0.197 264 D C 0.528 176.830 176.300 0.004 0.000 0.984 264 D CA 0.713 54.717 54.000 0.007 0.000 0.826 264 D CB -0.023 40.780 40.800 0.005 0.000 0.973 264 D HN -0.029 nan 8.370 nan 0.000 0.460 265 N N -0.092 118.611 118.700 0.005 0.000 2.405 265 N HA 0.141 4.882 4.740 0.001 0.000 0.260 265 N C 0.448 175.965 175.510 0.011 0.000 1.152 265 N CA 0.176 53.227 53.050 0.003 0.000 0.948 265 N CB 1.325 39.812 38.487 -0.001 0.000 1.111 265 N HN 0.061 nan 8.380 nan 0.000 0.485 266 A N 3.121 125.946 122.820 0.007 0.000 1.898 266 A HA -0.134 4.186 4.320 0.001 0.000 0.216 266 A C 2.089 179.693 177.584 0.033 0.000 1.181 266 A CA 1.818 53.865 52.037 0.016 0.000 0.620 266 A CB -0.656 18.348 19.000 0.006 0.000 0.819 266 A HN 0.738 nan 8.150 nan 0.000 0.442 267 S N 0.816 116.531 115.700 0.024 0.000 2.348 267 S HA -0.054 4.417 4.470 0.001 0.000 0.221 267 S C 2.200 176.891 174.600 0.152 0.000 1.033 267 S CA 1.356 59.595 58.200 0.064 0.000 1.010 267 S CB -0.936 62.236 63.200 -0.047 0.000 0.891 267 S HN 0.873 nan 8.310 nan 0.000 0.442 268 A N 1.724 124.597 122.820 0.089 0.000 1.902 268 A HA -0.034 4.287 4.320 0.001 0.000 0.217 268 A C 2.443 180.057 177.584 0.049 0.000 1.181 268 A CA 1.885 53.958 52.037 0.059 0.000 0.623 268 A CB -1.265 17.742 19.000 0.012 0.000 0.818 268 A HN 0.483 nan 8.150 nan 0.000 0.443 269 S N -0.490 115.239 115.700 0.049 0.000 2.383 269 S HA -0.076 4.395 4.470 0.001 0.000 0.229 269 S C 2.261 176.900 174.600 0.065 0.000 1.030 269 S CA 1.235 59.464 58.200 0.049 0.000 1.002 269 S CB -0.409 62.815 63.200 0.039 0.000 0.829 269 S HN 0.798 nan 8.310 nan 0.000 0.467 270 A N 0.639 123.507 122.820 0.081 0.000 1.933 270 A HA -0.020 4.301 4.320 0.001 0.000 0.218 270 A C 2.102 179.747 177.584 0.102 0.000 1.175 270 A CA 1.343 53.436 52.037 0.094 0.000 0.628 270 A CB -0.487 18.582 19.000 0.114 0.000 0.814 270 A HN 0.461 nan 8.150 nan 0.000 0.444 271 L N -0.861 120.419 121.223 0.096 0.000 2.102 271 L HA 0.125 4.466 4.340 0.001 0.000 0.202 271 L C 2.146 179.117 176.870 0.168 0.000 1.076 271 L CA 1.411 56.287 54.840 0.060 0.000 0.761 271 L CB -0.298 41.664 42.059 -0.162 0.000 0.921 271 L HN 0.322 nan 8.230 nan 0.000 0.444 272 L N -0.261 121.019 121.223 0.096 0.000 2.179 272 L HA 0.309 4.650 4.340 0.001 0.000 0.208 272 L C 1.273 178.259 176.870 0.194 0.000 1.096 272 L CA 0.438 55.372 54.840 0.157 0.000 0.779 272 L CB -1.043 41.020 42.059 0.007 0.000 0.922 272 L HN 0.494 nan 8.230 nan 0.000 0.443 273 G N 0.767 109.642 108.800 0.125 0.000 2.728 273 G HA2 -0.231 3.730 3.960 0.001 0.000 0.294 273 G HA3 -0.231 3.730 3.960 0.001 0.000 0.294 273 G C 0.030 174.981 174.900 0.085 0.000 1.342 273 G CA -0.137 45.025 45.100 0.104 0.000 0.866 273 G HN 0.358 nan 8.290 nan 0.000 0.534 274 I N -2.870 117.742 120.570 0.070 0.000 3.966 274 I HA 0.499 4.670 4.170 0.001 0.000 0.324 274 I C 0.573 176.721 176.117 0.051 0.000 1.517 274 I CA -0.630 60.703 61.300 0.056 0.000 1.117 274 I CB 0.264 38.289 38.000 0.041 0.000 1.190 274 I HN 0.333 nan 8.210 nan 0.000 0.466 275 R N 2.114 122.652 120.500 0.063 0.000 2.410 275 R HA 0.438 4.779 4.340 0.001 0.000 0.288 275 R C 0.551 176.888 176.300 0.063 0.000 1.051 275 R CA -0.140 55.991 56.100 0.052 0.000 1.021 275 R CB 1.551 31.885 30.300 0.057 0.000 1.032 275 R HN 0.469 nan 8.270 nan 0.000 0.481 276 S N 2.255 117.966 115.700 0.018 0.000 2.624 276 S HA 0.068 4.539 4.470 0.001 0.000 0.263 276 S C 1.251 175.871 174.600 0.034 0.000 1.287 276 S CA -0.918 57.282 58.200 0.000 0.000 0.990 276 S CB 0.480 63.604 63.200 -0.127 0.000 0.950 276 S HN 0.929 nan 8.310 nan 0.000 0.561 277 W N 0.352 121.674 121.300 0.036 0.000 2.465 277 W HA -0.070 4.591 4.660 0.002 0.000 0.268 277 W C 1.025 177.534 176.519 -0.015 0.000 1.242 277 W CA 0.808 58.182 57.345 0.048 0.000 1.248 277 W CB -0.925 28.602 29.460 0.112 0.000 1.118 277 W HN 0.638 nan 8.180 nan 0.000 0.587 278 Q N 1.393 120.666 119.800 -0.879 0.000 2.079 278 Q HA -0.116 4.225 4.340 0.001 0.000 0.200 278 Q C 2.423 178.279 176.000 -0.240 0.000 0.974 278 Q CA 3.390 58.659 55.803 -0.890 0.000 0.840 278 Q CB -0.825 27.399 28.738 -0.856 0.000 0.898 278 Q HN 0.111 nan 8.270 nan 0.000 0.430 279 T N 0.490 114.956 114.554 -0.146 0.000 2.699 279 T HA -0.198 4.153 4.350 0.001 0.000 0.268 279 T C 1.665 176.391 174.700 0.043 0.000 1.036 279 T CA 1.598 63.685 62.100 -0.023 0.000 1.147 279 T CB -0.173 68.689 68.868 -0.010 0.000 0.862 279 T HN 0.251 nan 8.240 nan 0.000 0.446 280 R N 0.926 121.473 120.500 0.079 0.000 2.066 280 R HA 0.108 4.449 4.340 0.001 0.000 0.232 280 R C 2.895 179.288 176.300 0.156 0.000 1.131 280 R CA 1.183 57.357 56.100 0.123 0.000 0.955 280 R CB -0.521 29.878 30.300 0.165 0.000 0.851 280 R HN 0.357 nan 8.270 nan 0.000 0.432 281 A N 1.406 124.352 122.820 0.210 0.000 1.940 281 A HA -0.146 4.175 4.320 0.001 0.000 0.219 281 A C 2.167 179.908 177.584 0.262 0.000 1.176 281 A CA 1.246 53.456 52.037 0.287 0.000 0.631 281 A CB -0.599 18.637 19.000 0.393 0.000 0.814 281 A HN 0.194 nan 8.150 nan 0.000 0.446 282 L N -0.548 120.799 121.223 0.206 0.000 2.131 282 L HA -0.194 4.147 4.340 0.001 0.000 0.210 282 L C 2.399 179.336 176.870 0.111 0.000 1.092 282 L CA 0.851 55.787 54.840 0.159 0.000 0.759 282 L CB -0.560 41.569 42.059 0.115 0.000 0.903 282 L HN 0.405 nan 8.230 nan 0.000 0.435 283 L N -0.496 120.788 121.223 0.102 0.000 2.079 283 L HA -0.247 4.094 4.340 0.001 0.000 0.210 283 L C 2.458 179.375 176.870 0.080 0.000 1.081 283 L CA 1.334 56.222 54.840 0.079 0.000 0.752 283 L CB -0.568 41.532 42.059 0.068 0.000 0.896 283 L HN 0.224 nan 8.230 nan 0.000 0.433 284 I N 0.109 120.738 120.570 0.100 0.000 2.127 284 I HA -0.344 3.827 4.170 0.001 0.000 0.241 284 I C 2.756 178.919 176.117 0.076 0.000 1.075 284 I CA 1.581 62.935 61.300 0.090 0.000 1.334 284 I CB -0.386 37.683 38.000 0.114 0.000 1.040 284 I HN 0.218 nan 8.210 nan 0.000 0.405 285 K N 1.196 121.643 120.400 0.079 0.000 2.032 285 K HA -0.230 4.091 4.320 0.001 0.000 0.209 285 K C 2.238 178.862 176.600 0.040 0.000 1.048 285 K CA 1.650 57.965 56.287 0.047 0.000 0.927 285 K CB -0.216 32.303 32.500 0.031 0.000 0.712 285 K HN 0.312 nan 8.250 nan 0.000 0.441 286 A N 1.370 124.220 122.820 0.051 0.000 1.873 286 A HA -0.200 4.121 4.320 0.001 0.000 0.218 286 A C 2.148 179.771 177.584 0.065 0.000 1.193 286 A CA 1.826 53.893 52.037 0.050 0.000 0.629 286 A CB -0.839 18.194 19.000 0.055 0.000 0.826 286 A HN 0.358 nan 8.150 nan 0.000 0.447 287 L N -0.959 120.317 121.223 0.089 0.000 2.083 287 L HA -0.156 4.185 4.340 0.001 0.000 0.209 287 L C 2.527 179.466 176.870 0.116 0.000 1.083 287 L CA 1.125 56.058 54.840 0.155 0.000 0.752 287 L CB -0.539 41.611 42.059 0.151 0.000 0.899 287 L HN 0.378 nan 8.230 nan 0.000 0.433 288 I N 0.050 120.655 120.570 0.059 0.000 2.226 288 I HA -0.299 3.872 4.170 0.001 0.000 0.245 288 I C 2.022 178.121 176.117 -0.030 0.000 1.100 288 I CA 1.243 62.552 61.300 0.015 0.000 1.374 288 I CB -0.297 37.707 38.000 0.008 0.000 1.057 288 I HN 0.259 nan 8.210 nan 0.000 0.413 289 D N 0.464 120.855 120.400 -0.014 0.000 2.265 289 D HA -0.173 4.468 4.640 0.001 0.000 0.208 289 D C 1.842 178.103 176.300 -0.065 0.000 0.977 289 D CA 0.983 54.963 54.000 -0.033 0.000 0.871 289 D CB -0.150 40.642 40.800 -0.013 0.000 0.925 289 D HN 0.478 nan 8.370 nan 0.000 0.485 290 Q N -0.820 118.932 119.800 -0.079 0.000 2.319 290 Q HA 0.266 4.607 4.340 0.001 0.000 0.202 290 Q C 1.111 176.838 176.000 -0.455 0.000 0.896 290 Q CA 0.515 56.220 55.803 -0.164 0.000 0.942 290 Q CB 1.191 29.915 28.738 -0.024 0.000 1.083 290 Q HN 0.263 nan 8.270 nan 0.000 0.510 291 G N 0.911 109.462 108.800 -0.415 0.000 2.134 291 G HA2 -0.275 3.686 3.960 0.001 0.000 0.209 291 G HA3 -0.275 3.686 3.960 0.001 0.000 0.209 291 G C 0.029 174.528 174.900 -0.669 0.000 0.993 291 G CA -0.348 44.452 45.100 -0.499 0.000 0.669 291 G HN 0.440 nan 8.290 nan 0.000 0.519 292 Y N 0.550 120.839 120.300 -0.018 0.000 2.756 292 Y HA 0.320 4.871 4.550 0.001 0.000 0.300 292 Y C 2.526 178.409 175.900 -0.028 0.000 1.113 292 Y CA 0.087 58.173 58.100 -0.023 0.000 1.291 292 Y CB -0.168 38.277 38.460 -0.024 0.000 1.175 292 Y HN 0.456 nan 8.280 nan 0.000 0.534 293 M N -1.236 118.399 119.600 0.059 0.000 2.202 293 M HA -0.178 4.303 4.480 0.001 0.000 0.262 293 M C 1.522 177.842 176.300 0.034 0.000 1.063 293 M CA 1.816 57.139 55.300 0.037 0.000 1.097 293 M CB -0.387 32.212 32.600 -0.002 0.000 1.382 293 M HN -0.012 nan 8.290 nan 0.000 0.413 294 K N 0.516 120.944 120.400 0.046 0.000 2.442 294 K HA -0.035 4.286 4.320 0.001 0.000 0.198 294 K C 1.163 177.774 176.600 0.019 0.000 1.042 294 K CA 0.764 57.068 56.287 0.028 0.000 0.958 294 K CB 0.021 32.540 32.500 0.032 0.000 0.766 294 K HN 0.588 nan 8.250 nan 0.000 0.474 295 Q N 0.240 120.065 119.800 0.040 0.000 2.172 295 Q HA 0.240 4.581 4.340 0.001 0.000 0.217 295 Q C 0.111 176.079 176.000 -0.054 0.000 0.832 295 Q CA 0.126 55.917 55.803 -0.020 0.000 1.010 295 Q CB 0.643 29.358 28.738 -0.037 0.000 1.133 295 Q HN 0.260 nan 8.270 nan 0.000 0.489 296 I N 1.303 121.851 120.570 -0.036 0.000 2.460 296 I HA 0.433 4.604 4.170 0.001 0.000 0.298 296 I C -0.431 175.636 176.117 -0.084 0.000 0.989 296 I CA -0.902 60.368 61.300 -0.050 0.000 1.173 296 I CB 1.571 39.566 38.000 -0.008 0.000 1.338 296 I HN -0.073 nan 8.210 nan 0.000 0.456 297 L N 6.491 127.653 121.223 -0.101 0.000 2.439 297 L HA 0.554 4.895 4.340 0.001 0.000 0.270 297 L C -0.622 176.216 176.870 -0.053 0.000 0.972 297 L CA -0.895 53.881 54.840 -0.107 0.000 0.836 297 L CB 2.134 44.071 42.059 -0.204 0.000 1.255 297 L HN 0.393 nan 8.230 nan 0.000 0.404 298 V N -0.236 119.671 119.914 -0.011 0.000 2.715 298 V HA 0.918 5.039 4.120 0.001 0.000 0.310 298 V C -0.293 175.846 176.094 0.075 0.000 1.054 298 V CA -0.107 62.214 62.300 0.035 0.000 0.928 298 V CB 1.924 33.782 31.823 0.058 0.000 1.007 298 V HN 0.778 nan 8.190 nan 0.000 0.437 299 S N 1.566 117.317 115.700 0.085 0.000 2.672 299 S HA 0.508 4.979 4.470 0.001 0.000 0.271 299 S C 0.083 174.760 174.600 0.129 0.000 1.171 299 S CA -0.494 57.777 58.200 0.118 0.000 0.817 299 S CB 2.041 65.311 63.200 0.118 0.000 1.150 299 S HN 0.910 nan 8.310 nan 0.000 0.478 300 N N 0.808 119.612 118.700 0.173 0.000 2.348 300 N HA 0.074 4.815 4.740 0.001 0.000 0.183 300 N C -0.648 175.062 175.510 0.333 0.000 1.094 300 N CA 0.303 53.493 53.050 0.234 0.000 0.885 300 N CB 0.069 38.702 38.487 0.242 0.000 1.065 300 N HN 0.735 nan 8.380 nan 0.000 0.472 301 D N -0.013 120.544 120.400 0.262 0.000 2.723 301 D HA -0.178 4.463 4.640 0.001 0.000 0.236 301 D C -0.554 176.083 176.300 0.562 0.000 1.138 301 D CA 0.348 54.535 54.000 0.312 0.000 0.676 301 D CB -1.197 39.535 40.800 -0.113 0.000 1.069 301 D HN 0.363 nan 8.370 nan 0.000 0.430 302 W N -0.405 121.006 121.300 0.184 0.000 2.213 302 W HA 0.534 5.195 4.660 0.001 0.000 0.356 302 W C 0.688 177.126 176.519 -0.135 0.000 1.273 302 W CA 0.090 57.446 57.345 0.018 0.000 1.391 302 W CB 1.632 31.030 29.460 -0.104 0.000 1.187 302 W HN 0.090 nan 8.180 nan 0.000 0.649 303 T N 0.951 115.080 114.554 -0.709 0.000 2.830 303 T HA 0.313 4.664 4.350 0.001 0.000 0.322 303 T C -0.378 173.842 174.700 -0.799 0.000 1.501 303 T CA -0.492 61.212 62.100 -0.659 0.000 1.036 303 T CB 0.528 69.069 68.868 -0.544 0.000 1.379 303 T HN 0.180 nan 8.240 nan 0.000 0.493 304 F N 1.157 121.080 119.950 -0.044 0.000 2.720 304 F HA 0.536 5.064 4.527 0.001 0.000 0.301 304 F C 1.462 177.274 175.800 0.021 0.000 1.103 304 F CA -0.038 57.971 58.000 0.015 0.000 1.291 304 F CB 0.947 39.967 39.000 0.034 0.000 1.086 304 F HN 0.646 nan 8.300 nan 0.000 0.592 305 G N -0.497 108.366 108.800 0.105 0.000 2.667 305 G HA2 0.516 4.477 3.960 0.001 0.000 0.298 305 G HA3 0.516 4.477 3.960 0.001 0.000 0.298 305 G C -2.104 172.945 174.900 0.250 0.000 1.377 305 G CA -0.388 44.832 45.100 0.201 0.000 0.964 305 G HN -0.161 nan 8.290 nan 0.000 0.493 306 F N 2.429 122.545 119.950 0.276 0.000 3.287 306 F HA 0.385 4.913 4.527 0.002 0.000 0.379 306 F C 0.786 176.696 175.800 0.185 0.000 1.268 306 F CA -1.529 56.548 58.000 0.127 0.000 1.220 306 F CB 1.578 40.568 39.000 -0.016 0.000 1.687 306 F HN 0.498 nan 8.300 nan 0.000 0.648 307 S N 0.688 116.640 115.700 0.420 0.000 2.502 307 S HA 0.013 4.484 4.470 0.001 0.000 0.215 307 S C 1.246 175.708 174.600 -0.231 0.000 1.009 307 S CA 0.649 58.743 58.200 -0.177 0.000 0.908 307 S CB -0.188 62.452 63.200 -0.933 0.000 0.801 307 S HN 0.487 nan 8.310 nan 0.000 0.505 308 S N 0.153 115.907 115.700 0.091 0.000 2.763 308 S HA 0.361 4.832 4.470 0.001 0.000 0.237 308 S C -0.278 174.473 174.600 0.252 0.000 0.966 308 S CA -0.584 57.689 58.200 0.121 0.000 1.017 308 S CB -0.754 62.578 63.200 0.220 0.000 0.780 308 S HN 0.592 nan 8.310 nan 0.000 0.476 309 Y N 0.473 120.663 120.300 -0.185 0.000 2.889 309 Y HA 0.536 5.087 4.550 0.001 0.000 0.317 309 Y C -0.308 175.435 175.900 -0.263 0.000 1.414 309 Y CA -1.747 56.162 58.100 -0.318 0.000 1.091 309 Y CB 0.954 38.926 38.460 -0.814 0.000 1.358 309 Y HN 0.145 nan 8.280 nan 0.000 0.487 310 V N 0.785 120.127 119.914 -0.954 0.000 2.901 310 V HA 0.237 4.358 4.120 0.001 0.000 0.307 310 V C 0.024 175.951 176.094 -0.278 0.000 1.084 310 V CA -0.352 61.608 62.300 -0.567 0.000 1.184 310 V CB -0.231 31.239 31.823 -0.588 0.000 0.941 310 V HN 0.737 nan 8.190 nan 0.000 0.493 311 T N 5.021 119.480 114.554 -0.159 0.000 2.928 311 T HA 0.210 4.561 4.350 0.001 0.000 0.305 311 T C 0.881 175.503 174.700 -0.130 0.000 1.035 311 T CA 1.023 63.070 62.100 -0.089 0.000 1.145 311 T CB -0.321 68.505 68.868 -0.070 0.000 0.963 311 T HN 1.151 nan 8.240 nan 0.000 0.545 312 N N -0.548 118.071 118.700 -0.135 0.000 2.948 312 N HA -0.184 4.556 4.740 0.001 0.000 0.239 312 N C 0.755 176.207 175.510 -0.097 0.000 0.954 312 N CA 0.534 53.515 53.050 -0.115 0.000 0.941 312 N CB -1.374 37.048 38.487 -0.108 0.000 1.101 312 N HN 0.546 nan 8.380 nan 0.000 0.579 313 I N 0.446 120.941 120.570 -0.126 0.000 2.454 313 I HA -0.126 4.044 4.170 0.001 0.000 0.254 313 I C 2.013 178.066 176.117 -0.107 0.000 1.156 313 I CA 1.465 62.691 61.300 -0.124 0.000 1.433 313 I CB -0.116 37.791 38.000 -0.155 0.000 1.082 313 I HN 0.307 nan 8.210 nan 0.000 0.432 314 M N -0.300 119.264 119.600 -0.060 0.000 2.117 314 M HA -0.223 4.258 4.480 0.001 0.000 0.262 314 M C 1.844 178.141 176.300 -0.006 0.000 1.065 314 M CA 1.764 57.056 55.300 -0.013 0.000 1.114 314 M CB -1.043 31.596 32.600 0.065 0.000 1.361 314 M HN 0.212 nan 8.290 nan 0.000 0.408 315 D N 0.057 120.452 120.400 -0.007 0.000 2.116 315 D HA -0.149 4.492 4.640 0.001 0.000 0.193 315 D C 2.046 178.353 176.300 0.010 0.000 0.998 315 D CA 1.149 55.153 54.000 0.006 0.000 0.836 315 D CB -0.307 40.484 40.800 -0.014 0.000 0.951 315 D HN 0.112 nan 8.370 nan 0.000 0.449 316 V N 0.345 120.249 119.914 -0.017 0.000 2.287 316 V HA -0.280 3.841 4.120 0.001 0.000 0.248 316 V C 2.421 178.511 176.094 -0.005 0.000 1.053 316 V CA 1.563 63.852 62.300 -0.018 0.000 1.027 316 V CB -0.386 31.414 31.823 -0.039 0.000 0.646 316 V HN 0.248 nan 8.190 nan 0.000 0.447 317 M N -0.493 119.085 119.600 -0.036 0.000 2.086 317 M HA -0.179 4.302 4.480 0.001 0.000 0.261 317 M C 1.966 178.421 176.300 0.259 0.000 1.067 317 M CA 1.854 57.148 55.300 -0.010 0.000 1.116 317 M CB -0.607 31.793 32.600 -0.335 0.000 1.348 317 M HN 0.287 nan 8.290 nan 0.000 0.407 318 D N -0.234 120.302 120.400 0.226 0.000 2.263 318 D HA -0.122 4.519 4.640 0.001 0.000 0.208 318 D C 1.975 178.368 176.300 0.155 0.000 0.971 318 D CA 1.078 55.251 54.000 0.288 0.000 0.867 318 D CB -0.165 40.761 40.800 0.210 0.000 0.929 318 D HN 0.267 nan 8.370 nan 0.000 0.492 319 R N -0.223 120.337 120.500 0.100 0.000 2.075 319 R HA 0.015 4.356 4.340 0.001 0.000 0.226 319 R C 2.316 178.644 176.300 0.047 0.000 1.114 319 R CA 0.319 56.453 56.100 0.058 0.000 0.972 319 R CB -0.150 30.173 30.300 0.037 0.000 0.869 319 R HN -0.015 nan 8.270 nan 0.000 0.437 320 V N 0.860 120.807 119.914 0.054 0.000 2.427 320 V HA -0.147 3.974 4.120 0.001 0.000 0.248 320 V C 0.419 176.496 176.094 -0.028 0.000 1.051 320 V CA 1.370 63.688 62.300 0.031 0.000 1.048 320 V CB -0.421 31.422 31.823 0.033 0.000 0.666 320 V HN 0.355 nan 8.190 nan 0.000 0.456 321 N N -0.441 118.229 118.700 -0.049 0.000 2.727 321 N HA 0.260 5.001 4.740 0.001 0.000 0.252 321 N C -2.130 173.220 175.510 -0.268 0.000 1.283 321 N CA -1.591 51.274 53.050 -0.309 0.000 0.782 321 N CB 1.621 39.589 38.487 -0.865 0.000 1.199 321 N HN -0.004 nan 8.380 nan 0.000 0.520 322 P HA 0.008 nan 4.420 nan 0.000 0.226 322 P C 0.230 177.478 177.300 -0.087 0.000 1.153 322 P CA 0.869 63.941 63.100 -0.046 0.000 0.777 322 P CB 0.474 32.168 31.700 -0.009 0.000 0.794 323 D N -0.809 119.506 120.400 -0.141 0.000 2.317 323 D HA 0.030 4.671 4.640 0.001 0.000 0.211 323 D C 1.685 177.850 176.300 -0.226 0.000 0.966 323 D CA 1.193 55.123 54.000 -0.117 0.000 0.876 323 D CB -0.250 40.529 40.800 -0.035 0.000 0.927 323 D HN 0.102 nan 8.370 nan 0.000 0.519 324 G N 1.578 110.041 108.800 -0.562 0.000 2.622 324 G HA2 -0.412 3.549 3.960 0.001 0.000 0.307 324 G HA3 -0.412 3.549 3.960 0.001 0.000 0.307 324 G C 1.077 175.599 174.900 -0.629 0.000 1.226 324 G CA 0.606 45.123 45.100 -0.971 0.000 0.997 324 G HN 0.271 nan 8.290 nan 0.000 0.551 325 M N 1.286 120.762 119.600 -0.206 0.000 2.460 325 M HA 0.122 4.603 4.480 0.001 0.000 0.263 325 M C 2.673 178.966 176.300 -0.011 0.000 1.071 325 M CA 1.533 56.822 55.300 -0.018 0.000 1.096 325 M CB -0.140 32.530 32.600 0.117 0.000 1.408 325 M HN 0.677 nan 8.290 nan 0.000 0.463 326 A N -0.661 122.133 122.820 -0.044 0.000 2.238 326 A HA -0.030 4.291 4.320 0.001 0.000 0.208 326 A C 1.747 179.294 177.584 -0.061 0.000 1.177 326 A CA 0.122 52.120 52.037 -0.064 0.000 0.804 326 A CB -0.823 18.134 19.000 -0.073 0.000 0.823 326 A HN 0.507 nan 8.150 nan 0.000 0.482 327 F N 0.754 120.568 119.950 -0.227 0.000 2.095 327 F HA -0.223 4.305 4.527 0.001 0.000 0.298 327 F C 1.907 177.592 175.800 -0.191 0.000 1.104 327 F CA 1.647 59.488 58.000 -0.265 0.000 1.232 327 F CB 0.000 38.785 39.000 -0.359 0.000 0.987 327 F HN 0.184 nan 8.300 nan 0.000 0.475 328 I N 1.716 122.301 120.570 0.024 0.000 2.069 328 I HA -0.239 3.932 4.170 0.001 0.000 0.237 328 I C -0.244 175.850 176.117 -0.039 0.000 1.053 328 I CA 1.968 63.284 61.300 0.027 0.000 1.311 328 I CB -2.950 35.165 38.000 0.192 0.000 1.030 328 I HN 0.119 nan 8.210 nan 0.000 0.398 329 P HA -0.143 nan 4.420 nan 0.000 0.215 329 P C 2.270 179.531 177.300 -0.065 0.000 1.153 329 P CA 1.637 64.762 63.100 0.041 0.000 0.853 329 P CB -0.094 31.582 31.700 -0.041 0.000 0.788 330 L N -1.268 119.856 121.223 -0.164 0.000 2.072 330 L HA -0.029 4.312 4.340 0.001 0.000 0.205 330 L C 2.747 179.447 176.870 -0.284 0.000 1.079 330 L CA 1.517 56.239 54.840 -0.197 0.000 0.752 330 L CB -0.470 41.462 42.059 -0.212 0.000 0.906 330 L HN -0.067 nan 8.230 nan 0.000 0.436 331 R N -1.717 118.459 120.500 -0.541 0.000 2.257 331 R HA 0.091 4.432 4.340 0.001 0.000 0.195 331 R C 2.058 178.095 176.300 -0.437 0.000 0.921 331 R CA 0.129 55.837 56.100 -0.653 0.000 1.069 331 R CB 0.230 29.769 30.300 -1.269 0.000 1.115 331 R HN 0.023 nan 8.270 nan 0.000 0.571 332 V N 1.523 121.192 119.914 -0.408 0.000 2.407 332 V HA -0.147 3.974 4.120 0.001 0.000 0.245 332 V C 2.139 178.360 176.094 0.213 0.000 1.041 332 V CA 1.228 63.532 62.300 0.006 0.000 1.040 332 V CB -0.237 31.610 31.823 0.040 0.000 0.671 332 V HN 0.163 nan 8.190 nan 0.000 0.455 333 I N 0.434 121.061 120.570 0.095 0.000 2.179 333 I HA -0.098 4.073 4.170 0.001 0.000 0.242 333 I C 0.073 176.256 176.117 0.110 0.000 1.088 333 I CA 1.577 62.941 61.300 0.106 0.000 1.357 333 I CB -2.762 35.288 38.000 0.084 0.000 1.051 333 I HN 0.322 nan 8.210 nan 0.000 0.409 334 P HA -0.170 nan 4.420 nan 0.000 0.217 334 P C 2.028 179.406 177.300 0.129 0.000 1.150 334 P CA 1.203 64.359 63.100 0.093 0.000 0.832 334 P CB -0.199 31.546 31.700 0.074 0.000 0.787 335 F N 0.260 120.247 119.950 0.062 0.000 2.102 335 F HA -0.133 4.394 4.527 0.001 0.000 0.298 335 F C 1.924 177.775 175.800 0.085 0.000 1.105 335 F CA 1.485 59.555 58.000 0.117 0.000 1.239 335 F CB -0.972 38.179 39.000 0.251 0.000 0.991 335 F HN -0.265 nan 8.300 nan 0.000 0.474 336 L N -0.085 121.091 121.223 -0.079 0.000 2.093 336 L HA -0.142 4.199 4.340 0.001 0.000 0.208 336 L C 2.608 179.381 176.870 -0.162 0.000 1.085 336 L CA 1.354 56.093 54.840 -0.168 0.000 0.755 336 L CB -0.582 41.512 42.059 0.058 0.000 0.904 336 L HN 0.098 nan 8.230 nan 0.000 0.435 337 R N 0.876 121.327 120.500 -0.081 0.000 2.073 337 R HA -0.211 4.130 4.340 0.001 0.000 0.234 337 R C 1.981 178.220 176.300 -0.101 0.000 1.134 337 R CA 1.616 57.678 56.100 -0.063 0.000 0.952 337 R CB -0.276 30.011 30.300 -0.021 0.000 0.850 337 R HN 0.249 nan 8.270 nan 0.000 0.433 338 E N -0.223 119.897 120.200 -0.133 0.000 2.396 338 E HA -0.129 4.222 4.350 0.001 0.000 0.200 338 E C 0.700 177.186 176.600 -0.190 0.000 1.023 338 E CA 0.919 57.235 56.400 -0.139 0.000 0.857 338 E CB 0.224 29.857 29.700 -0.112 0.000 0.775 338 E HN 0.260 nan 8.360 nan 0.000 0.525 339 K N -1.323 118.926 120.400 -0.251 0.000 2.373 339 K HA 0.176 4.497 4.320 0.001 0.000 0.202 339 K C 0.854 177.375 176.600 -0.131 0.000 1.025 339 K CA 0.643 56.798 56.287 -0.220 0.000 1.115 339 K CB 1.666 33.985 32.500 -0.301 0.000 0.858 339 K HN 0.201 nan 8.250 nan 0.000 0.525 340 G N 0.936 109.676 108.800 -0.101 0.000 2.231 340 G HA2 -0.216 3.745 3.960 0.001 0.000 0.206 340 G HA3 -0.216 3.745 3.960 0.001 0.000 0.206 340 G C 0.114 174.981 174.900 -0.056 0.000 0.996 340 G CA -0.322 44.737 45.100 -0.068 0.000 0.645 340 G HN 0.067 nan 8.290 nan 0.000 0.498 341 V N 3.405 123.283 119.914 -0.061 0.000 2.470 341 V HA 0.384 4.505 4.120 0.001 0.000 0.276 341 V C -1.462 174.611 176.094 -0.034 0.000 1.040 341 V CA -1.167 61.108 62.300 -0.042 0.000 1.008 341 V CB 0.975 32.778 31.823 -0.033 0.000 0.990 341 V HN 0.173 nan 8.190 nan 0.000 0.477 342 P HA 0.072 nan 4.420 nan 0.000 0.268 342 P C 0.508 177.796 177.300 -0.020 0.000 1.204 342 P CA 0.005 63.090 63.100 -0.024 0.000 0.768 342 P CB 0.764 32.450 31.700 -0.023 0.000 0.842 343 Q N 2.675 122.465 119.800 -0.016 0.000 2.112 343 Q HA -0.258 4.083 4.340 0.001 0.000 0.206 343 Q C 1.410 177.399 176.000 -0.018 0.000 0.987 343 Q CA 2.124 57.919 55.803 -0.012 0.000 0.858 343 Q CB -0.466 28.269 28.738 -0.006 0.000 0.905 343 Q HN 0.405 nan 8.270 nan 0.000 0.420 344 E N -0.940 119.249 120.200 -0.018 0.000 2.171 344 E HA -0.169 4.182 4.350 0.001 0.000 0.197 344 E C 1.943 178.526 176.600 -0.028 0.000 0.997 344 E CA 1.756 58.144 56.400 -0.021 0.000 0.810 344 E CB -0.477 29.212 29.700 -0.018 0.000 0.738 344 E HN 0.336 nan 8.360 nan 0.000 0.467 345 T N 0.650 115.188 114.554 -0.027 0.000 2.821 345 T HA -0.021 4.330 4.350 0.001 0.000 0.267 345 T C 1.759 176.438 174.700 -0.035 0.000 1.046 345 T CA 0.708 62.791 62.100 -0.029 0.000 1.139 345 T CB -0.149 68.705 68.868 -0.025 0.000 0.871 345 T HN 0.085 nan 8.240 nan 0.000 0.454 346 L N 0.707 121.909 121.223 -0.035 0.000 2.093 346 L HA -0.021 4.320 4.340 0.001 0.000 0.208 346 L C 2.984 179.798 176.870 -0.092 0.000 1.085 346 L CA 1.108 55.919 54.840 -0.047 0.000 0.755 346 L CB -0.616 41.429 42.059 -0.022 0.000 0.904 346 L HN 0.232 nan 8.230 nan 0.000 0.435 347 A N 0.204 122.976 122.820 -0.079 0.000 2.014 347 A HA -0.030 4.291 4.320 0.001 0.000 0.218 347 A C 2.369 179.888 177.584 -0.108 0.000 1.163 347 A CA 1.372 53.346 52.037 -0.105 0.000 0.652 347 A CB -0.894 18.071 19.000 -0.058 0.000 0.808 347 A HN 0.426 nan 8.150 nan 0.000 0.449 348 G N -0.003 108.751 108.800 -0.076 0.000 2.403 348 G HA2 -0.118 3.843 3.960 0.001 0.000 0.216 348 G HA3 -0.118 3.843 3.960 0.001 0.000 0.216 348 G C 1.472 176.327 174.900 -0.076 0.000 1.154 348 G CA 1.025 46.087 45.100 -0.062 0.000 0.784 348 G HN 0.463 nan 8.290 nan 0.000 0.538 349 I N 1.447 121.965 120.570 -0.087 0.000 2.439 349 I HA -0.102 4.069 4.170 0.001 0.000 0.251 349 I C 2.951 178.983 176.117 -0.142 0.000 1.139 349 I CA 1.664 62.910 61.300 -0.090 0.000 1.438 349 I CB -0.042 37.918 38.000 -0.067 0.000 1.085 349 I HN 0.319 nan 8.210 nan 0.000 0.427 350 T N -3.364 111.042 114.554 -0.247 0.000 3.037 350 T HA 0.151 4.502 4.350 0.001 0.000 0.251 350 T C 1.395 175.872 174.700 -0.372 0.000 1.079 350 T CA 0.290 62.124 62.100 -0.444 0.000 1.067 350 T CB 0.253 68.538 68.868 -0.971 0.000 0.948 350 T HN 0.087 nan 8.240 nan 0.000 0.496 351 V N 0.836 120.616 119.914 -0.223 0.000 2.948 351 V HA 0.061 4.182 4.120 0.001 0.000 0.234 351 V C 2.779 178.846 176.094 -0.046 0.000 1.205 351 V CA 1.179 63.414 62.300 -0.109 0.000 1.234 351 V CB -0.199 31.575 31.823 -0.081 0.000 1.020 351 V HN 0.380 nan 8.190 nan 0.000 0.491 352 T N 0.993 115.518 114.554 -0.049 0.000 2.701 352 T HA -0.144 4.207 4.350 0.001 0.000 0.263 352 T C 1.803 176.500 174.700 -0.005 0.000 1.040 352 T CA 1.857 63.945 62.100 -0.021 0.000 1.147 352 T CB -0.341 68.513 68.868 -0.022 0.000 0.865 352 T HN 0.316 nan 8.240 nan 0.000 0.426 353 N N 1.565 120.254 118.700 -0.018 0.000 2.036 353 N HA -0.068 4.673 4.740 0.001 0.000 0.195 353 N C -0.963 174.571 175.510 0.041 0.000 1.037 353 N CA 1.335 54.380 53.050 -0.007 0.000 0.855 353 N CB -1.516 36.944 38.487 -0.044 0.000 1.033 353 N HN 0.336 nan 8.380 nan 0.000 0.423 354 P HA -0.068 nan 4.420 nan 0.000 0.215 354 P C 1.114 178.497 177.300 0.138 0.000 1.157 354 P CA 1.759 64.929 63.100 0.117 0.000 0.868 354 P CB -0.184 31.570 31.700 0.090 0.000 0.788 355 A N 0.024 122.887 122.820 0.072 0.000 1.917 355 A HA -0.252 4.069 4.320 0.001 0.000 0.219 355 A C 2.488 180.098 177.584 0.044 0.000 1.182 355 A CA 1.882 53.946 52.037 0.045 0.000 0.633 355 A CB -1.292 17.722 19.000 0.024 0.000 0.819 355 A HN 0.030 nan 8.150 nan 0.000 0.448 356 R N -1.953 118.584 120.500 0.061 0.000 2.066 356 R HA -0.133 4.208 4.340 0.001 0.000 0.232 356 R C 2.025 178.385 176.300 0.100 0.000 1.131 356 R CA 1.741 57.876 56.100 0.059 0.000 0.955 356 R CB -0.452 29.880 30.300 0.053 0.000 0.851 356 R HN 0.516 nan 8.270 nan 0.000 0.432 357 F N 1.430 121.360 119.950 -0.033 0.000 2.069 357 F HA -0.164 4.364 4.527 0.002 0.000 0.298 357 F C 1.860 177.635 175.800 -0.042 0.000 1.113 357 F CA 1.540 59.517 58.000 -0.038 0.000 1.214 357 F CB -0.434 38.547 39.000 -0.033 0.000 0.978 357 F HN -0.021 nan 8.300 nan 0.000 0.474 358 L N 0.163 121.325 121.223 -0.102 0.000 2.217 358 L HA -0.075 4.265 4.340 0.001 0.000 0.211 358 L C 1.268 178.036 176.870 -0.170 0.000 1.107 358 L CA 0.586 55.292 54.840 -0.222 0.000 0.783 358 L CB -0.993 41.015 42.059 -0.085 0.000 0.919 358 L HN 0.196 nan 8.230 nan 0.000 0.442 359 S N 0.749 116.389 115.700 -0.099 0.000 2.537 359 S HA 0.164 4.635 4.470 0.001 0.000 0.286 359 S C -2.366 172.169 174.600 -0.108 0.000 1.299 359 S CA -1.378 56.770 58.200 -0.085 0.000 1.067 359 S CB 0.160 63.329 63.200 -0.051 0.000 0.864 359 S HN -0.061 nan 8.310 nan 0.000 0.494 360 P HA 0.204 nan 4.420 nan 0.000 0.265 360 P C -0.718 176.536 177.300 -0.077 0.000 1.222 360 P CA 0.043 63.083 63.100 -0.100 0.000 0.767 360 P CB 0.256 31.905 31.700 -0.085 0.000 0.801 361 T N 4.878 119.383 114.554 -0.083 0.000 2.833 361 T HA 0.356 4.707 4.350 0.001 0.000 0.297 361 T C -0.123 174.545 174.700 -0.054 0.000 1.015 361 T CA -0.470 61.593 62.100 -0.062 0.000 0.963 361 T CB 0.518 69.350 68.868 -0.059 0.000 0.955 361 T HN 0.032 nan 8.240 nan 0.000 0.449 362 L N 3.150 124.348 121.223 -0.041 0.000 2.350 362 L HA 0.517 4.858 4.340 0.001 0.000 0.275 362 L C 0.911 177.765 176.870 -0.027 0.000 1.099 362 L CA -0.448 54.373 54.840 -0.033 0.000 0.808 362 L CB 0.783 42.826 42.059 -0.026 0.000 1.149 362 L HN 0.559 nan 8.230 nan 0.000 0.442 363 R N 0.000 120.486 120.500 -0.023 0.000 2.786 363 R HA 0.000 4.341 4.340 0.001 0.000 0.208 363 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 363 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 363 R HN 0.000 nan 8.270 nan 0.000 0.535