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 3bju_1_A DATA FIRST_RESID 70 DATA SEQUENCE SVDPNQYYKI RSQAIHQLKV NGEDPYPHKF HVDISLTDFI QKYSHLQPGD DATA SEQUENCE HLTDITLKVA GRIHAKRASG GKLIFYDLRG EGVKLQVMAN SRNYKSEEEF DATA SEQUENCE IHINNKLRRG DIIGVQGNPG KTKKGELSII PYEITLLSPC LHMLPHXXXX DATA SEQUENCE LKDKETRYRQ RYLDLILNDF VRQKFIIRSK IITYIRSFLD ELGFLEIETP DATA SEQUENCE MMNIIPGGAV AKPFITYHNE LDMNLYMRIA PELYHKMLVV GGIDRVYEIG DATA SEQUENCE RQFRNEGIDL THNPEFTTCE FYMAYADYHD LMEITEKMVS GMVKHITGSY DATA SEQUENCE KVTYHPDGPE GQAYDVDFTP PFRRINMVEE LEKALGMKLP ETNLFETEET DATA SEQUENCE RKILDDICVA KAVECPPPRT TARLLDKLVG EFLEVTCINP TFICDHPQIM DATA SEQUENCE SPLAKWHRSK EGLTERFELF VMKKEICNAY TELNDPMRQR QLFEEQAKAK DATA SEQUENCE AAGDDEAMFI DENFCTALEY GLPPTAGWGM GIDRVAMFLT DSNNIKEVLL DATA SEQUENCE FPAMKPE 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 70 S HA 0.000 nan 4.470 nan 0.000 0.327 70 S C 0.000 174.623 174.600 0.038 0.000 1.055 70 S CA 0.000 58.214 58.200 0.023 0.000 1.107 70 S CB 0.000 63.207 63.200 0.012 0.000 0.593 71 V N 1.590 121.539 119.914 0.058 0.000 2.567 71 V HA 0.531 4.649 4.120 -0.004 0.000 0.289 71 V C 0.352 176.495 176.094 0.081 0.000 1.049 71 V CA -0.423 61.931 62.300 0.090 0.000 0.969 71 V CB 1.275 33.200 31.823 0.170 0.000 0.995 71 V HN 1.040 nan 8.190 nan 0.000 0.471 72 D N 4.367 124.819 120.400 0.086 0.000 2.304 72 D HA 0.280 4.917 4.640 -0.004 0.000 0.250 72 D C -1.657 174.715 176.300 0.121 0.000 1.107 72 D CA -1.509 52.538 54.000 0.078 0.000 0.885 72 D CB 1.865 42.704 40.800 0.064 0.000 1.192 72 D HN 0.192 nan 8.370 nan 0.000 0.436 73 P HA -0.209 nan 4.420 nan 0.000 0.217 73 P C 0.748 178.178 177.300 0.216 0.000 1.158 73 P CA 1.222 64.397 63.100 0.125 0.000 0.887 73 P CB 0.113 31.854 31.700 0.067 0.000 0.792 74 N N -1.046 117.757 118.700 0.172 0.000 2.188 74 N HA -0.155 4.582 4.740 -0.004 0.000 0.184 74 N C 1.853 177.490 175.510 0.213 0.000 1.018 74 N CA 1.045 54.218 53.050 0.205 0.000 0.858 74 N CB -0.678 37.893 38.487 0.139 0.000 0.989 74 N HN 0.162 nan 8.380 nan 0.000 0.426 75 Q N 0.241 120.136 119.800 0.158 0.000 2.079 75 Q HA -0.084 4.254 4.340 -0.004 0.000 0.200 75 Q C 1.904 177.975 176.000 0.118 0.000 0.974 75 Q CA 1.186 57.056 55.803 0.111 0.000 0.840 75 Q CB -0.603 28.185 28.738 0.083 0.000 0.898 75 Q HN 0.463 nan 8.270 nan 0.000 0.430 76 Y N -0.501 119.835 120.300 0.059 0.000 2.151 76 Y HA -0.347 4.201 4.550 -0.004 0.000 0.284 76 Y C 2.078 178.008 175.900 0.050 0.000 1.166 76 Y CA 2.213 60.342 58.100 0.049 0.000 1.163 76 Y CB -0.442 38.056 38.460 0.063 0.000 0.974 76 Y HN 0.355 nan 8.280 nan 0.000 0.511 77 Y N 0.929 121.324 120.300 0.160 0.000 2.181 77 Y HA -0.200 4.348 4.550 -0.004 0.000 0.288 77 Y C 2.399 178.248 175.900 -0.086 0.000 1.146 77 Y CA 2.116 60.209 58.100 -0.013 0.000 1.164 77 Y CB -0.609 37.828 38.460 -0.038 0.000 0.982 77 Y HN 0.063 nan 8.280 nan 0.000 0.515 78 K N -0.164 120.105 120.400 -0.219 0.000 2.032 78 K HA -0.164 4.153 4.320 -0.004 0.000 0.209 78 K C 1.873 178.317 176.600 -0.261 0.000 1.048 78 K CA 1.859 57.975 56.287 -0.285 0.000 0.927 78 K CB -0.268 32.171 32.500 -0.101 0.000 0.712 78 K HN 0.272 nan 8.250 nan 0.000 0.441 79 I N 0.673 121.119 120.570 -0.207 0.000 2.179 79 I HA -0.215 3.952 4.170 -0.004 0.000 0.242 79 I C 2.350 178.311 176.117 -0.259 0.000 1.088 79 I CA 1.370 62.544 61.300 -0.209 0.000 1.357 79 I CB -0.944 36.930 38.000 -0.210 0.000 1.051 79 I HN 0.146 nan 8.210 nan 0.000 0.409 80 R N 0.960 121.247 120.500 -0.355 0.000 2.092 80 R HA -0.073 4.264 4.340 -0.004 0.000 0.231 80 R C 2.461 178.624 176.300 -0.228 0.000 1.119 80 R CA 1.563 57.473 56.100 -0.316 0.000 0.970 80 R CB -0.313 29.765 30.300 -0.369 0.000 0.864 80 R HN 0.221 nan 8.270 nan 0.000 0.440 81 S N 0.249 115.766 115.700 -0.305 0.000 2.368 81 S HA -0.154 4.313 4.470 -0.004 0.000 0.224 81 S C 1.778 176.294 174.600 -0.140 0.000 1.029 81 S CA 1.267 59.306 58.200 -0.268 0.000 0.988 81 S CB -0.178 62.717 63.200 -0.508 0.000 0.838 81 S HN 0.432 nan 8.310 nan 0.000 0.462 82 Q N 0.690 120.399 119.800 -0.151 0.000 2.084 82 Q HA -0.057 4.281 4.340 -0.004 0.000 0.202 82 Q C 2.502 178.489 176.000 -0.021 0.000 0.978 82 Q CA 1.393 57.160 55.803 -0.060 0.000 0.844 82 Q CB -0.358 28.332 28.738 -0.080 0.000 0.898 82 Q HN 0.594 nan 8.270 nan 0.000 0.426 83 A N 0.915 123.692 122.820 -0.073 0.000 1.877 83 A HA -0.178 4.139 4.320 -0.004 0.000 0.216 83 A C 1.962 179.514 177.584 -0.053 0.000 1.186 83 A CA 1.181 53.176 52.037 -0.069 0.000 0.620 83 A CB -0.472 18.465 19.000 -0.105 0.000 0.822 83 A HN 0.253 nan 8.150 nan 0.000 0.443 84 I N -0.465 120.075 120.570 -0.050 0.000 2.315 84 I HA -0.189 3.979 4.170 -0.004 0.000 0.248 84 I C 2.256 178.390 176.117 0.028 0.000 1.117 84 I CA 1.965 63.247 61.300 -0.029 0.000 1.404 84 I CB -1.694 36.295 38.000 -0.017 0.000 1.071 84 I HN 0.580 nan 8.210 nan 0.000 0.419 85 H N 1.091 120.141 119.070 -0.034 0.000 2.387 85 H HA -0.192 4.362 4.556 -0.004 0.000 0.299 85 H C 2.300 177.618 175.328 -0.018 0.000 1.090 85 H CA 2.097 58.135 56.048 -0.018 0.000 1.332 85 H CB -0.005 29.735 29.762 -0.036 0.000 1.386 85 H HN 0.340 nan 8.280 nan 0.000 0.516 86 Q N 0.003 119.751 119.800 -0.088 0.000 2.084 86 Q HA -0.138 4.199 4.340 -0.004 0.000 0.202 86 Q C 2.337 178.264 176.000 -0.121 0.000 0.978 86 Q CA 1.631 57.362 55.803 -0.119 0.000 0.844 86 Q CB -0.052 28.657 28.738 -0.049 0.000 0.898 86 Q HN 0.549 nan 8.270 nan 0.000 0.426 87 L N 0.486 121.658 121.223 -0.085 0.000 1.989 87 L HA -0.265 4.073 4.340 -0.004 0.000 0.211 87 L C 2.578 179.404 176.870 -0.072 0.000 1.071 87 L CA 1.641 56.442 54.840 -0.066 0.000 0.749 87 L CB -0.496 41.524 42.059 -0.064 0.000 0.890 87 L HN 0.206 nan 8.230 nan 0.000 0.431 88 K N -0.135 120.213 120.400 -0.087 0.000 2.001 88 K HA -0.225 4.092 4.320 -0.004 0.000 0.214 88 K C 1.960 178.489 176.600 -0.118 0.000 1.050 88 K CA 2.113 58.354 56.287 -0.076 0.000 0.934 88 K CB -0.603 31.861 32.500 -0.060 0.000 0.718 88 K HN 0.337 nan 8.250 nan 0.000 0.443 89 V N 0.045 119.818 119.914 -0.235 0.000 2.759 89 V HA -0.142 3.975 4.120 -0.004 0.000 0.256 89 V C 1.067 177.102 176.094 -0.098 0.000 1.080 89 V CA 1.755 63.947 62.300 -0.179 0.000 1.101 89 V CB -0.469 31.210 31.823 -0.241 0.000 0.698 89 V HN 0.208 nan 8.190 nan 0.000 0.477 90 N N 1.276 119.923 118.700 -0.088 0.000 2.461 90 N HA 0.223 4.960 4.740 -0.004 0.000 0.188 90 N C 1.468 176.962 175.510 -0.028 0.000 1.134 90 N CA 1.013 54.033 53.050 -0.049 0.000 0.878 90 N CB 0.400 38.862 38.487 -0.041 0.000 0.972 90 N HN 0.871 nan 8.380 nan 0.000 0.456 91 G N 0.583 109.367 108.800 -0.027 0.000 2.137 91 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.237 91 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.237 91 G C 0.679 175.583 174.900 0.006 0.000 1.002 91 G CA 0.047 45.144 45.100 -0.005 0.000 0.702 91 G HN 0.269 nan 8.290 nan 0.000 0.515 92 E N 0.054 120.253 120.200 -0.002 0.000 2.385 92 E HA 0.117 4.465 4.350 -0.004 0.000 0.194 92 E C 0.887 177.490 176.600 0.006 0.000 1.013 92 E CA 0.698 57.100 56.400 0.004 0.000 0.866 92 E CB 0.076 29.773 29.700 -0.004 0.000 0.832 92 E HN 0.541 nan 8.360 nan 0.000 0.500 93 D N -0.191 120.219 120.400 0.017 0.000 2.800 93 D HA -0.097 4.540 4.640 -0.004 0.000 0.248 93 D C -1.828 174.464 176.300 -0.015 0.000 1.091 93 D CA 0.479 54.502 54.000 0.038 0.000 0.746 93 D CB -0.406 40.431 40.800 0.061 0.000 1.062 93 D HN 0.164 nan 8.370 nan 0.000 0.431 94 P HA -0.103 nan 4.420 nan 0.000 0.230 94 P C 0.090 177.114 177.300 -0.459 0.000 1.158 94 P CA 0.941 63.875 63.100 -0.277 0.000 0.769 94 P CB -0.059 31.428 31.700 -0.355 0.000 0.807 95 Y N 1.428 121.711 120.300 -0.027 0.000 2.747 95 Y HA 0.351 4.898 4.550 -0.004 0.000 0.362 95 Y C -2.018 173.856 175.900 -0.044 0.000 1.026 95 Y CA -2.955 55.119 58.100 -0.045 0.000 1.135 95 Y CB 0.338 38.760 38.460 -0.064 0.000 1.175 95 Y HN -0.023 nan 8.280 nan 0.000 0.643 96 P HA 0.037 nan 4.420 nan 0.000 0.269 96 P C 0.215 177.588 177.300 0.121 0.000 1.209 96 P CA 0.252 63.429 63.100 0.129 0.000 0.776 96 P CB 1.419 33.190 31.700 0.119 0.000 0.876 97 H N 0.293 119.418 119.070 0.091 0.000 2.357 97 H HA 0.001 4.555 4.556 -0.004 0.000 0.301 97 H C 0.754 176.138 175.328 0.094 0.000 1.082 97 H CA 1.721 57.818 56.048 0.082 0.000 1.342 97 H CB 0.112 29.911 29.762 0.061 0.000 1.389 97 H HN 0.269 nan 8.280 nan 0.000 0.511 98 K N -0.240 120.302 120.400 0.237 0.000 2.581 98 K HA 0.266 4.584 4.320 -0.004 0.000 0.249 98 K C -2.163 174.580 176.600 0.238 0.000 0.966 98 K CA -0.555 55.852 56.287 0.200 0.000 0.811 98 K CB 0.696 33.288 32.500 0.155 0.000 1.223 98 K HN -0.006 nan 8.250 nan 0.000 0.438 99 F N 4.444 124.445 119.950 0.086 0.000 2.493 99 F HA 0.358 4.882 4.527 -0.004 0.000 0.329 99 F C -0.685 175.178 175.800 0.106 0.000 1.126 99 F CA -0.712 57.338 58.000 0.084 0.000 0.937 99 F CB 1.099 40.127 39.000 0.047 0.000 1.146 99 F HN 0.641 nan 8.300 nan 0.000 0.442 100 H N 6.513 125.289 119.070 -0.489 0.000 2.864 100 H HA 0.356 4.910 4.556 -0.004 0.000 0.281 100 H C -1.084 174.018 175.328 -0.376 0.000 1.093 100 H CA -0.134 55.718 56.048 -0.327 0.000 1.453 100 H CB 0.901 30.513 29.762 -0.250 0.000 1.462 100 H HN 0.435 nan 8.280 nan 0.000 0.480 101 V N 6.683 126.353 119.914 -0.406 0.000 2.407 101 V HA -0.016 4.101 4.120 -0.004 0.000 0.278 101 V C 0.750 176.649 176.094 -0.326 0.000 1.037 101 V CA -0.399 61.803 62.300 -0.162 0.000 0.900 101 V CB 1.521 33.367 31.823 0.037 0.000 0.983 101 V HN 0.841 nan 8.190 nan 0.000 0.459 102 D N 3.179 123.501 120.400 -0.131 0.000 2.240 102 D HA 0.231 4.869 4.640 -0.004 0.000 0.206 102 D C 0.288 176.605 176.300 0.027 0.000 0.963 102 D CA 1.130 55.097 54.000 -0.055 0.000 0.863 102 D CB 1.058 41.893 40.800 0.058 0.000 0.973 102 D HN 0.454 nan 8.370 nan 0.000 0.501 103 I N 0.059 120.675 120.570 0.078 0.000 2.787 103 I HA 0.074 4.242 4.170 -0.004 0.000 0.294 103 I C -0.818 175.381 176.117 0.136 0.000 1.365 103 I CA -0.526 60.855 61.300 0.135 0.000 1.029 103 I CB 1.889 40.032 38.000 0.237 0.000 1.313 103 I HN -0.162 nan 8.210 nan 0.000 0.431 104 S N 5.871 121.644 115.700 0.121 0.000 2.603 104 S HA 0.252 4.720 4.470 -0.004 0.000 0.268 104 S C 0.906 175.593 174.600 0.146 0.000 1.317 104 S CA -0.607 57.657 58.200 0.106 0.000 1.012 104 S CB 1.479 64.728 63.200 0.081 0.000 0.926 104 S HN 0.613 nan 8.310 nan 0.000 0.539 105 L N 2.103 123.384 121.223 0.097 0.000 2.079 105 L HA -0.047 4.290 4.340 -0.004 0.000 0.210 105 L C 2.824 179.793 176.870 0.164 0.000 1.081 105 L CA 1.972 56.870 54.840 0.097 0.000 0.752 105 L CB -1.932 40.146 42.059 0.032 0.000 0.896 105 L HN 0.952 nan 8.230 nan 0.000 0.433 106 T N -0.984 113.644 114.554 0.123 0.000 2.674 106 T HA -0.168 4.180 4.350 -0.004 0.000 0.265 106 T C 1.490 176.270 174.700 0.133 0.000 1.039 106 T CA 1.544 63.712 62.100 0.113 0.000 1.150 106 T CB -0.231 68.683 68.868 0.077 0.000 0.864 106 T HN 0.298 nan 8.240 nan 0.000 0.427 107 D N 0.286 120.768 120.400 0.135 0.000 2.178 107 D HA -0.014 4.624 4.640 -0.004 0.000 0.202 107 D C 1.695 178.098 176.300 0.172 0.000 0.974 107 D CA 0.556 54.628 54.000 0.119 0.000 0.841 107 D CB -0.408 40.451 40.800 0.099 0.000 0.953 107 D HN 0.354 nan 8.370 nan 0.000 0.478 108 F N 1.232 121.259 119.950 0.128 0.000 2.102 108 F HA -0.151 4.374 4.527 -0.004 0.000 0.298 108 F C 2.164 178.103 175.800 0.232 0.000 1.105 108 F CA 1.183 59.329 58.000 0.242 0.000 1.239 108 F CB -0.057 39.065 39.000 0.202 0.000 0.991 108 F HN -0.147 nan 8.300 nan 0.000 0.474 109 I N 0.237 121.056 120.570 0.416 0.000 2.202 109 I HA -0.322 3.846 4.170 -0.004 0.000 0.242 109 I C 2.548 178.743 176.117 0.129 0.000 1.091 109 I CA 1.745 63.212 61.300 0.279 0.000 1.368 109 I CB -0.801 37.326 38.000 0.212 0.000 1.058 109 I HN 0.280 nan 8.210 nan 0.000 0.410 110 Q N 1.722 121.574 119.800 0.086 0.000 2.061 110 Q HA -0.293 4.044 4.340 -0.004 0.000 0.204 110 Q C 2.251 178.226 176.000 -0.042 0.000 0.984 110 Q CA 1.997 57.816 55.803 0.026 0.000 0.846 110 Q CB -0.128 28.622 28.738 0.020 0.000 0.902 110 Q HN 0.356 nan 8.270 nan 0.000 0.421 111 K N -1.163 119.149 120.400 -0.147 0.000 2.217 111 K HA -0.127 4.190 4.320 -0.004 0.000 0.202 111 K C 0.517 176.787 176.600 -0.550 0.000 1.051 111 K CA 1.074 57.110 56.287 -0.419 0.000 0.952 111 K CB 0.185 32.285 32.500 -0.666 0.000 0.736 111 K HN 0.375 nan 8.250 nan 0.000 0.453 112 Y N -0.739 119.500 120.300 -0.103 0.000 2.527 112 Y HA 0.080 4.627 4.550 -0.004 0.000 0.247 112 Y C 1.914 177.678 175.900 -0.226 0.000 1.138 112 Y CA -0.094 57.861 58.100 -0.241 0.000 1.228 112 Y CB 0.870 39.015 38.460 -0.526 0.000 1.252 112 Y HN 0.097 nan 8.280 nan 0.000 0.531 113 S N -0.319 115.405 115.700 0.041 0.000 2.469 113 S HA -0.237 4.230 4.470 -0.004 0.000 0.238 113 S C 1.671 176.280 174.600 0.016 0.000 0.998 113 S CA 1.424 59.650 58.200 0.043 0.000 0.957 113 S CB -0.815 62.429 63.200 0.073 0.000 0.764 113 S HN 0.679 nan 8.310 nan 0.000 0.514 114 H N 0.449 119.535 119.070 0.026 0.000 2.545 114 H HA 0.174 4.727 4.556 -0.004 0.000 0.282 114 H C 0.415 175.767 175.328 0.040 0.000 1.020 114 H CA -0.117 55.944 56.048 0.021 0.000 1.243 114 H CB -0.633 29.128 29.762 -0.002 0.000 1.377 114 H HN 0.274 nan 8.280 nan 0.000 0.581 115 L N 2.334 123.299 121.223 -0.430 0.000 2.499 115 L HA -0.003 4.334 4.340 -0.004 0.000 0.281 115 L C 0.614 177.452 176.870 -0.054 0.000 1.234 115 L CA 0.707 55.398 54.840 -0.249 0.000 0.839 115 L CB 0.460 42.402 42.059 -0.194 0.000 1.104 115 L HN 0.310 nan 8.230 nan 0.000 0.500 116 Q N 2.930 122.726 119.800 -0.006 0.000 2.227 116 Q HA 0.361 4.699 4.340 -0.004 0.000 0.245 116 Q C -2.176 173.838 176.000 0.023 0.000 0.926 116 Q CA -1.707 54.108 55.803 0.020 0.000 0.895 116 Q CB 0.853 29.612 28.738 0.035 0.000 1.230 116 Q HN 0.384 nan 8.270 nan 0.000 0.450 117 P HA -0.066 nan 4.420 nan 0.000 0.264 117 P C 0.366 177.687 177.300 0.036 0.000 1.183 117 P CA 1.211 64.329 63.100 0.029 0.000 0.763 117 P CB 0.425 32.140 31.700 0.026 0.000 0.807 118 G N 1.672 110.498 108.800 0.043 0.000 2.199 118 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.254 118 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.254 118 G C 0.102 175.043 174.900 0.069 0.000 0.982 118 G CA -0.179 44.953 45.100 0.053 0.000 0.632 118 G HN 0.501 nan 8.290 nan 0.000 0.529 119 D N 0.267 120.705 120.400 0.063 0.000 2.423 119 D HA 0.471 5.109 4.640 -0.004 0.000 0.238 119 D C 0.332 176.718 176.300 0.143 0.000 1.142 119 D CA 0.667 54.715 54.000 0.080 0.000 0.884 119 D CB 0.379 41.206 40.800 0.045 0.000 1.199 119 D HN 0.542 nan 8.370 nan 0.000 0.438 120 H N 1.760 120.838 119.070 0.014 0.000 3.287 120 H HA 0.218 4.772 4.556 -0.004 0.000 0.329 120 H C -0.826 174.506 175.328 0.006 0.000 1.130 120 H CA -0.644 55.412 56.048 0.014 0.000 1.593 120 H CB 0.237 30.014 29.762 0.024 0.000 1.916 120 H HN 0.170 nan 8.280 nan 0.000 0.503 121 L N 5.275 126.588 121.223 0.150 0.000 2.369 121 L HA 0.119 4.457 4.340 -0.004 0.000 0.279 121 L C 0.923 177.758 176.870 -0.058 0.000 1.108 121 L CA 0.025 54.876 54.840 0.019 0.000 0.852 121 L CB 0.928 42.997 42.059 0.017 0.000 1.169 121 L HN 0.677 nan 8.230 nan 0.000 0.452 122 T N 0.014 114.486 114.554 -0.138 0.000 3.272 122 T HA -0.012 4.336 4.350 -0.004 0.000 0.250 122 T C 0.802 175.465 174.700 -0.062 0.000 1.082 122 T CA 0.257 62.275 62.100 -0.136 0.000 0.968 122 T CB -0.139 68.629 68.868 -0.166 0.000 1.015 122 T HN 0.499 nan 8.240 nan 0.000 0.563 123 D N 0.511 120.893 120.400 -0.030 0.000 2.423 123 D HA 0.260 4.897 4.640 -0.004 0.000 0.212 123 D C 0.115 176.421 176.300 0.009 0.000 1.060 123 D CA 0.200 54.196 54.000 -0.007 0.000 0.872 123 D CB 0.618 41.425 40.800 0.012 0.000 1.012 123 D HN 0.345 nan 8.370 nan 0.000 0.503 124 I N 0.482 121.057 120.570 0.009 0.000 2.499 124 I HA 0.291 4.458 4.170 -0.004 0.000 0.288 124 I C -0.732 175.395 176.117 0.016 0.000 1.048 124 I CA -0.488 60.825 61.300 0.022 0.000 1.062 124 I CB 2.415 40.427 38.000 0.021 0.000 1.238 124 I HN -0.354 nan 8.210 nan 0.000 0.426 125 T N 7.150 121.723 114.554 0.030 0.000 2.812 125 T HA 0.740 5.087 4.350 -0.004 0.000 0.282 125 T C -0.412 174.334 174.700 0.076 0.000 0.990 125 T CA -0.404 61.721 62.100 0.042 0.000 0.960 125 T CB 1.461 70.331 68.868 0.003 0.000 0.948 125 T HN 0.300 nan 8.240 nan 0.000 0.438 126 L N 2.441 123.733 121.223 0.115 0.000 2.393 126 L HA 0.607 4.945 4.340 -0.004 0.000 0.260 126 L C -0.356 176.608 176.870 0.156 0.000 1.002 126 L CA -1.099 53.833 54.840 0.152 0.000 0.818 126 L CB 2.443 44.643 42.059 0.235 0.000 1.369 126 L HN 0.320 nan 8.230 nan 0.000 0.412 127 K N 1.748 122.236 120.400 0.147 0.000 2.307 127 K HA 0.636 4.953 4.320 -0.004 0.000 0.263 127 K C -0.855 175.877 176.600 0.220 0.000 0.973 127 K CA -0.522 55.883 56.287 0.196 0.000 0.846 127 K CB 2.075 34.608 32.500 0.055 0.000 1.100 127 K HN 0.425 nan 8.250 nan 0.000 0.438 128 V N -0.854 119.188 119.914 0.213 0.000 3.158 128 V HA 0.993 5.111 4.120 -0.004 0.000 0.315 128 V C -0.746 175.401 176.094 0.088 0.000 1.148 128 V CA -0.941 61.425 62.300 0.110 0.000 1.042 128 V CB 1.736 33.513 31.823 -0.076 0.000 1.101 128 V HN 0.777 nan 8.190 nan 0.000 0.448 129 A N -0.685 122.132 122.820 -0.004 0.000 2.606 129 A HA 1.060 5.378 4.320 -0.004 0.000 0.293 129 A C -0.169 177.366 177.584 -0.082 0.000 1.082 129 A CA -0.049 51.924 52.037 -0.107 0.000 0.685 129 A CB 1.418 20.362 19.000 -0.093 0.000 1.284 129 A HN 2.526 nan 8.150 nan 0.000 0.408 130 G N -0.210 108.527 108.800 -0.106 0.000 2.340 130 G HA2 0.525 4.482 3.960 -0.004 0.000 0.299 130 G HA3 0.525 4.482 3.960 -0.004 0.000 0.299 130 G C -1.507 173.355 174.900 -0.062 0.000 1.291 130 G CA -0.707 44.356 45.100 -0.061 0.000 0.841 130 G HN 0.812 nan 8.290 nan 0.000 0.500 131 R N -0.092 120.396 120.500 -0.020 0.000 2.407 131 R HA 0.592 4.929 4.340 -0.004 0.000 0.303 131 R C -0.045 176.271 176.300 0.027 0.000 0.981 131 R CA -0.773 55.325 56.100 -0.002 0.000 0.905 131 R CB 0.813 31.130 30.300 0.027 0.000 1.099 131 R HN 0.426 nan 8.270 nan 0.000 0.459 132 I N 5.029 125.612 120.570 0.021 0.000 2.581 132 I HA -0.072 4.096 4.170 -0.004 0.000 0.285 132 I C 1.535 177.720 176.117 0.114 0.000 1.129 132 I CA 0.220 61.568 61.300 0.080 0.000 1.397 132 I CB 0.643 38.691 38.000 0.079 0.000 1.399 132 I HN 0.694 nan 8.210 nan 0.000 0.537 133 H N 6.870 125.973 119.070 0.055 0.000 2.451 133 H HA 0.333 4.887 4.556 -0.004 0.000 0.294 133 H C 0.161 175.516 175.328 0.046 0.000 1.028 133 H CA 0.769 56.842 56.048 0.041 0.000 1.349 133 H CB 0.814 30.594 29.762 0.030 0.000 1.444 133 H HN 0.683 nan 8.280 nan 0.000 0.538 134 A N 0.657 123.553 122.820 0.126 0.000 2.549 134 A HA 0.486 4.803 4.320 -0.004 0.000 0.297 134 A C -1.217 176.419 177.584 0.088 0.000 1.061 134 A CA -0.829 51.242 52.037 0.057 0.000 0.690 134 A CB 1.985 21.057 19.000 0.121 0.000 1.287 134 A HN 0.242 nan 8.150 nan 0.000 0.402 135 K N 1.691 122.098 120.400 0.013 0.000 2.535 135 K HA 0.531 4.849 4.320 -0.004 0.000 0.253 135 K C -0.827 175.707 176.600 -0.110 0.000 0.953 135 K CA -0.468 55.755 56.287 -0.106 0.000 0.863 135 K CB 0.833 33.306 32.500 -0.046 0.000 1.111 135 K HN 0.811 nan 8.250 nan 0.000 0.431 136 R N 2.565 123.000 120.500 -0.108 0.000 2.435 136 R HA 0.557 4.894 4.340 -0.004 0.000 0.308 136 R C -0.773 175.536 176.300 0.016 0.000 0.975 136 R CA -0.778 55.313 56.100 -0.014 0.000 0.867 136 R CB 1.644 31.968 30.300 0.040 0.000 1.171 136 R HN 0.437 nan 8.270 nan 0.000 0.470 137 A N 2.057 124.860 122.820 -0.028 0.000 2.425 137 A HA 0.338 4.656 4.320 -0.004 0.000 0.242 137 A C 0.229 177.847 177.584 0.057 0.000 1.077 137 A CA -0.106 51.916 52.037 -0.024 0.000 0.781 137 A CB 0.713 19.694 19.000 -0.030 0.000 1.020 137 A HN 0.805 nan 8.150 nan 0.000 0.494 138 S N 0.658 116.385 115.700 0.046 0.000 2.512 138 S HA 0.515 4.983 4.470 -0.004 0.000 0.161 138 S C 0.513 175.136 174.600 0.039 0.000 1.383 138 S CA 0.815 59.071 58.200 0.093 0.000 1.248 138 S CB -0.687 62.661 63.200 0.248 0.000 1.488 138 S HN 2.540 nan 8.310 nan 0.000 0.382 139 G N 1.090 109.906 108.800 0.026 0.000 2.905 139 G HA2 0.149 4.106 3.960 -0.004 0.000 0.199 139 G HA3 0.149 4.106 3.960 -0.004 0.000 0.199 139 G C 0.954 175.865 174.900 0.018 0.000 1.370 139 G CA 0.626 45.736 45.100 0.017 0.000 0.966 139 G HN 1.840 nan 8.290 nan 0.000 0.522 140 G N -0.643 108.174 108.800 0.029 0.000 2.901 140 G HA2 -0.058 3.899 3.960 -0.004 0.000 0.194 140 G HA3 -0.058 3.899 3.960 -0.004 0.000 0.194 140 G C 0.680 175.651 174.900 0.119 0.000 1.020 140 G CA 0.941 46.076 45.100 0.058 0.000 0.787 140 G HN 0.852 nan 8.290 nan 0.000 0.477 141 K N -0.168 120.255 120.400 0.038 0.000 2.413 141 K HA 0.546 4.864 4.320 -0.004 0.000 0.204 141 K C -0.233 176.290 176.600 -0.128 0.000 1.041 141 K CA -0.024 56.214 56.287 -0.081 0.000 1.082 141 K CB 1.161 33.572 32.500 -0.150 0.000 0.871 141 K HN 0.255 nan 8.250 nan 0.000 0.535 142 L N 1.937 123.149 121.223 -0.018 0.000 2.482 142 L HA 0.521 4.858 4.340 -0.004 0.000 0.269 142 L C -1.611 175.144 176.870 -0.192 0.000 0.967 142 L CA -0.629 54.124 54.840 -0.145 0.000 0.851 142 L CB 1.556 43.492 42.059 -0.204 0.000 1.242 142 L HN -0.016 nan 8.230 nan 0.000 0.404 143 I N 3.412 123.825 120.570 -0.263 0.000 2.582 143 I HA 0.393 4.561 4.170 -0.004 0.000 0.292 143 I C -1.192 174.598 176.117 -0.546 0.000 1.066 143 I CA -0.496 60.585 61.300 -0.365 0.000 1.053 143 I CB 2.327 40.134 38.000 -0.322 0.000 1.241 143 I HN 0.372 nan 8.210 nan 0.000 0.421 144 F N 4.812 124.617 119.950 -0.242 0.000 2.411 144 F HA 0.456 4.980 4.527 -0.004 0.000 0.352 144 F C -0.527 175.110 175.800 -0.272 0.000 1.123 144 F CA -0.569 57.335 58.000 -0.160 0.000 1.044 144 F CB 1.005 39.958 39.000 -0.077 0.000 1.135 144 F HN 0.248 nan 8.300 nan 0.000 0.461 145 Y N 1.579 121.976 120.300 0.162 0.000 2.331 145 Y HA 0.220 4.767 4.550 -0.004 0.000 0.338 145 Y C 0.025 175.981 175.900 0.095 0.000 0.992 145 Y CA -0.997 57.158 58.100 0.091 0.000 1.121 145 Y CB 1.122 39.598 38.460 0.026 0.000 1.184 145 Y HN 0.422 nan 8.280 nan 0.000 0.469 146 D N 4.656 125.199 120.400 0.239 0.000 2.393 146 D HA 0.134 4.771 4.640 -0.004 0.000 0.232 146 D C -0.973 175.420 176.300 0.155 0.000 1.192 146 D CA 0.050 54.153 54.000 0.172 0.000 0.882 146 D CB 0.446 41.361 40.800 0.190 0.000 1.038 146 D HN 0.494 nan 8.370 nan 0.000 0.499 147 L N 4.681 125.960 121.223 0.094 0.000 2.289 147 L HA 0.457 4.795 4.340 -0.004 0.000 0.285 147 L C 0.042 176.924 176.870 0.020 0.000 1.049 147 L CA -0.568 54.298 54.840 0.043 0.000 0.804 147 L CB 0.713 42.766 42.059 -0.009 0.000 1.195 147 L HN 0.278 nan 8.230 nan 0.000 0.428 148 R N 3.487 124.001 120.500 0.024 0.000 2.628 148 R HA 0.768 5.105 4.340 -0.004 0.000 0.288 148 R C -0.683 175.623 176.300 0.010 0.000 0.980 148 R CA -0.859 55.249 56.100 0.012 0.000 0.891 148 R CB 2.306 32.617 30.300 0.018 0.000 1.188 148 R HN 0.772 nan 8.270 nan 0.000 0.450 149 G N 0.213 109.017 108.800 0.008 0.000 2.667 149 G HA2 0.330 4.288 3.960 -0.004 0.000 0.294 149 G HA3 0.330 4.288 3.960 -0.004 0.000 0.294 149 G C -0.884 174.027 174.900 0.020 0.000 1.467 149 G CA -0.835 44.273 45.100 0.013 0.000 0.852 149 G HN 0.643 nan 8.290 nan 0.000 0.521 150 E N -0.921 119.293 120.200 0.024 0.000 2.791 150 E HA -0.205 4.143 4.350 -0.004 0.000 0.271 150 E C 1.304 177.921 176.600 0.027 0.000 1.044 150 E CA 1.362 57.780 56.400 0.029 0.000 0.814 150 E CB -1.459 28.262 29.700 0.036 0.000 1.400 150 E HN 2.473 nan 8.360 nan 0.000 0.423 151 G N -1.581 107.231 108.800 0.020 0.000 2.143 151 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.248 151 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.248 151 G C 0.199 175.107 174.900 0.013 0.000 0.991 151 G CA 0.239 45.349 45.100 0.016 0.000 0.689 151 G HN 0.454 nan 8.290 nan 0.000 0.522 152 V N -0.619 119.302 119.914 0.013 0.000 3.156 152 V HA 0.902 5.020 4.120 -0.004 0.000 0.310 152 V C -0.198 175.900 176.094 0.005 0.000 1.234 152 V CA -0.556 61.754 62.300 0.017 0.000 1.065 152 V CB 2.289 34.134 31.823 0.037 0.000 1.088 152 V HN 0.385 nan 8.190 nan 0.000 0.451 153 K N 1.428 121.835 120.400 0.012 0.000 2.498 153 K HA 0.696 5.013 4.320 -0.004 0.000 0.254 153 K C -2.497 174.113 176.600 0.016 0.000 0.933 153 K CA -0.547 55.740 56.287 -0.001 0.000 0.806 153 K CB 2.337 34.824 32.500 -0.023 0.000 1.301 153 K HN 0.441 nan 8.250 nan 0.000 0.432 154 L N 2.933 124.156 121.223 0.001 0.000 2.464 154 L HA 0.351 4.689 4.340 -0.004 0.000 0.266 154 L C -1.119 175.758 176.870 0.010 0.000 0.965 154 L CA -0.218 54.616 54.840 -0.010 0.000 0.833 154 L CB 2.080 44.068 42.059 -0.119 0.000 1.296 154 L HN 0.756 nan 8.230 nan 0.000 0.405 155 Q N 3.195 123.023 119.800 0.046 0.000 2.286 155 Q HA 0.542 4.880 4.340 -0.004 0.000 0.257 155 Q C -1.431 174.632 176.000 0.105 0.000 0.941 155 Q CA -0.561 55.300 55.803 0.098 0.000 0.912 155 Q CB 1.300 30.108 28.738 0.117 0.000 1.192 155 Q HN 0.625 nan 8.270 nan 0.000 0.410 156 V N 6.502 126.511 119.914 0.159 0.000 2.334 156 V HA 0.167 4.284 4.120 -0.004 0.000 0.267 156 V C 0.173 176.390 176.094 0.205 0.000 1.040 156 V CA -0.290 62.107 62.300 0.161 0.000 0.866 156 V CB 0.868 32.802 31.823 0.185 0.000 1.019 156 V HN 0.902 nan 8.190 nan 0.000 0.468 157 M N 5.459 125.146 119.600 0.146 0.000 2.775 157 M HA 0.436 4.914 4.480 -0.004 0.000 0.313 157 M C 0.460 176.757 176.300 -0.006 0.000 1.429 157 M CA -0.377 54.950 55.300 0.044 0.000 1.494 157 M CB 0.122 32.766 32.600 0.073 0.000 1.274 157 M HN 0.697 nan 8.290 nan 0.000 0.491 158 A N 4.501 127.329 122.820 0.013 0.000 2.437 158 A HA 0.298 4.615 4.320 -0.004 0.000 0.303 158 A C -0.476 177.201 177.584 0.155 0.000 1.324 158 A CA -0.429 51.724 52.037 0.193 0.000 0.983 158 A CB -0.242 18.945 19.000 0.311 0.000 1.142 158 A HN 0.839 nan 8.150 nan 0.000 0.541 159 N N 1.697 120.437 118.700 0.066 0.000 2.408 159 N HA 0.236 4.973 4.740 -0.004 0.000 0.280 159 N C 1.078 176.348 175.510 -0.400 0.000 1.002 159 N CA 0.299 53.257 53.050 -0.154 0.000 0.907 159 N CB 1.693 40.117 38.487 -0.104 0.000 1.161 159 N HN 0.389 nan 8.380 nan 0.000 0.488 160 S N 3.250 118.379 115.700 -0.953 0.000 2.380 160 S HA -0.230 4.238 4.470 -0.004 0.000 0.229 160 S C 1.688 176.023 174.600 -0.441 0.000 1.043 160 S CA 1.901 59.343 58.200 -1.264 0.000 1.038 160 S CB -0.143 62.481 63.200 -0.960 0.000 0.872 160 S HN 0.758 nan 8.310 nan 0.000 0.456 161 R N -0.050 120.304 120.500 -0.243 0.000 2.275 161 R HA 0.212 4.549 4.340 -0.004 0.000 0.199 161 R C 1.283 177.586 176.300 0.005 0.000 0.989 161 R CA 1.098 57.145 56.100 -0.089 0.000 1.016 161 R CB -0.324 29.940 30.300 -0.060 0.000 0.918 161 R HN 0.303 nan 8.270 nan 0.000 0.473 162 N N -0.330 118.390 118.700 0.033 0.000 2.254 162 N HA -0.009 4.728 4.740 -0.004 0.000 0.190 162 N C -0.679 174.936 175.510 0.176 0.000 1.107 162 N CA 0.034 53.162 53.050 0.130 0.000 0.869 162 N CB 0.245 38.825 38.487 0.155 0.000 0.983 162 N HN 0.131 nan 8.380 nan 0.000 0.487 163 Y N 3.073 123.385 120.300 0.019 0.000 2.299 163 Y HA 0.002 4.549 4.550 -0.004 0.000 0.335 163 Y C 1.945 177.784 175.900 -0.101 0.000 1.287 163 Y CA -0.222 57.884 58.100 0.010 0.000 1.424 163 Y CB 0.850 39.405 38.460 0.157 0.000 1.326 163 Y HN -0.056 nan 8.280 nan 0.000 0.567 164 K N 0.627 120.537 120.400 -0.816 0.000 2.152 164 K HA -0.063 4.255 4.320 -0.004 0.000 0.206 164 K C -0.106 176.417 176.600 -0.129 0.000 1.048 164 K CA 1.451 57.293 56.287 -0.740 0.000 0.933 164 K CB -0.220 31.591 32.500 -1.150 0.000 0.721 164 K HN 0.527 nan 8.250 nan 0.000 0.447 165 S N -1.315 114.433 115.700 0.079 0.000 2.595 165 S HA 0.179 4.647 4.470 -0.004 0.000 0.270 165 S C -0.008 174.717 174.600 0.209 0.000 1.145 165 S CA -0.979 57.296 58.200 0.125 0.000 0.825 165 S CB 1.630 64.884 63.200 0.089 0.000 1.107 165 S HN 0.181 nan 8.310 nan 0.000 0.461 166 E N 0.665 120.938 120.200 0.121 0.000 2.107 166 E HA -0.076 4.271 4.350 -0.004 0.000 0.191 166 E C 1.425 178.118 176.600 0.155 0.000 0.982 166 E CA 1.120 57.584 56.400 0.107 0.000 0.809 166 E CB -0.051 29.668 29.700 0.033 0.000 0.756 166 E HN 0.719 nan 8.360 nan 0.000 0.459 167 E N 0.856 121.125 120.200 0.116 0.000 2.072 167 E HA -0.167 4.181 4.350 -0.004 0.000 0.190 167 E C 1.885 178.561 176.600 0.127 0.000 0.982 167 E CA 0.737 57.194 56.400 0.094 0.000 0.803 167 E CB 0.004 29.732 29.700 0.046 0.000 0.755 167 E HN 0.268 nan 8.360 nan 0.000 0.453 168 E N 0.214 120.516 120.200 0.171 0.000 2.204 168 E HA -0.157 4.191 4.350 -0.004 0.000 0.194 168 E C 1.691 178.368 176.600 0.128 0.000 0.989 168 E CA 0.522 57.054 56.400 0.221 0.000 0.824 168 E CB -0.108 29.756 29.700 0.273 0.000 0.756 168 E HN 0.167 nan 8.360 nan 0.000 0.477 169 F N 1.638 121.530 119.950 -0.097 0.000 2.075 169 F HA -0.184 4.340 4.527 -0.004 0.000 0.297 169 F C 2.118 177.744 175.800 -0.290 0.000 1.113 169 F CA 1.697 59.403 58.000 -0.490 0.000 1.218 169 F CB -0.191 38.624 39.000 -0.308 0.000 0.984 169 F HN 0.001 nan 8.300 nan 0.000 0.472 170 I N -1.488 119.064 120.570 -0.031 0.000 2.439 170 I HA -0.187 3.980 4.170 -0.004 0.000 0.251 170 I C 2.419 178.474 176.117 -0.105 0.000 1.139 170 I CA 1.810 63.046 61.300 -0.107 0.000 1.438 170 I CB -0.940 37.093 38.000 0.054 0.000 1.085 170 I HN 0.188 nan 8.210 nan 0.000 0.427 171 H N 1.275 120.263 119.070 -0.137 0.000 2.321 171 H HA -0.136 4.418 4.556 -0.004 0.000 0.300 171 H C 2.090 177.326 175.328 -0.153 0.000 1.087 171 H CA 2.146 58.128 56.048 -0.110 0.000 1.319 171 H CB -0.104 29.624 29.762 -0.057 0.000 1.379 171 H HN 0.326 nan 8.280 nan 0.000 0.501 172 I N 0.677 121.056 120.570 -0.320 0.000 2.233 172 I HA -0.218 3.950 4.170 -0.004 0.000 0.243 172 I C 1.365 177.268 176.117 -0.356 0.000 1.093 172 I CA 1.150 62.220 61.300 -0.384 0.000 1.380 172 I CB -0.693 37.133 38.000 -0.289 0.000 1.067 172 I HN 0.380 nan 8.210 nan 0.000 0.413 173 N N 1.287 119.732 118.700 -0.425 0.000 2.309 173 N HA -0.154 4.584 4.740 -0.004 0.000 0.182 173 N C 1.334 176.731 175.510 -0.189 0.000 1.018 173 N CA 0.840 53.705 53.050 -0.308 0.000 0.876 173 N CB -0.389 37.800 38.487 -0.497 0.000 0.972 173 N HN 0.371 nan 8.380 nan 0.000 0.434 174 N N 1.505 120.092 118.700 -0.189 0.000 2.364 174 N HA -0.122 4.616 4.740 -0.004 0.000 0.183 174 N C 1.542 176.983 175.510 -0.114 0.000 1.022 174 N CA 0.848 53.828 53.050 -0.116 0.000 0.883 174 N CB -0.014 38.432 38.487 -0.068 0.000 0.965 174 N HN 0.581 nan 8.380 nan 0.000 0.438 175 K N -0.356 119.944 120.400 -0.168 0.000 2.361 175 K HA 0.131 4.448 4.320 -0.004 0.000 0.194 175 K C 0.303 176.824 176.600 -0.130 0.000 1.032 175 K CA 0.020 56.212 56.287 -0.158 0.000 1.048 175 K CB 0.306 32.678 32.500 -0.213 0.000 0.842 175 K HN 0.026 nan 8.250 nan 0.000 0.526 176 L N 2.716 123.871 121.223 -0.113 0.000 2.350 176 L HA 0.332 4.669 4.340 -0.004 0.000 0.275 176 L C 0.203 177.080 176.870 0.011 0.000 1.099 176 L CA -0.712 54.081 54.840 -0.079 0.000 0.808 176 L CB 0.870 42.858 42.059 -0.120 0.000 1.149 176 L HN 0.113 nan 8.230 nan 0.000 0.442 177 R N 1.824 122.339 120.500 0.026 0.000 2.808 177 R HA 0.394 4.731 4.340 -0.004 0.000 0.272 177 R C -0.743 175.610 176.300 0.088 0.000 0.995 177 R CA -1.168 54.982 56.100 0.083 0.000 0.917 177 R CB 1.650 32.024 30.300 0.123 0.000 1.217 177 R HN 0.553 nan 8.270 nan 0.000 0.471 178 R N 0.116 120.669 120.500 0.088 0.000 2.566 178 R HA 0.035 4.372 4.340 -0.004 0.000 0.273 178 R C 0.754 177.081 176.300 0.046 0.000 0.981 178 R CA 2.154 58.285 56.100 0.051 0.000 1.091 178 R CB -0.080 30.216 30.300 -0.007 0.000 0.924 178 R HN 0.873 nan 8.270 nan 0.000 0.411 179 G N 2.774 111.594 108.800 0.034 0.000 2.308 179 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.221 179 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.221 179 G C -0.372 174.547 174.900 0.032 0.000 1.032 179 G CA 0.139 45.265 45.100 0.043 0.000 0.623 179 G HN 0.685 nan 8.290 nan 0.000 0.506 180 D N 1.832 122.238 120.400 0.010 0.000 2.472 180 D HA 0.363 5.001 4.640 -0.004 0.000 0.237 180 D C 1.065 177.327 176.300 -0.063 0.000 1.141 180 D CA 0.111 54.088 54.000 -0.038 0.000 0.875 180 D CB 0.556 41.308 40.800 -0.080 0.000 1.192 180 D HN 0.248 nan 8.370 nan 0.000 0.450 181 I N 3.524 124.047 120.570 -0.077 0.000 2.371 181 I HA 0.269 4.437 4.170 -0.004 0.000 0.290 181 I C 0.675 176.688 176.117 -0.173 0.000 1.028 181 I CA -0.373 60.866 61.300 -0.101 0.000 1.345 181 I CB -0.162 37.795 38.000 -0.071 0.000 1.407 181 I HN 0.274 nan 8.210 nan 0.000 0.501 182 I N 2.009 122.447 120.570 -0.220 0.000 2.934 182 I HA 0.918 5.085 4.170 -0.004 0.000 0.306 182 I C 0.024 175.884 176.117 -0.428 0.000 1.110 182 I CA -0.819 60.297 61.300 -0.308 0.000 1.019 182 I CB 2.378 40.187 38.000 -0.318 0.000 1.227 182 I HN 0.488 nan 8.210 nan 0.000 0.434 183 G N 2.897 111.303 108.800 -0.657 0.000 2.400 183 G HA2 0.642 4.599 3.960 -0.004 0.000 0.333 183 G HA3 0.642 4.599 3.960 -0.004 0.000 0.333 183 G C -1.136 173.493 174.900 -0.452 0.000 1.143 183 G CA -0.686 43.750 45.100 -1.106 0.000 0.914 183 G HN 0.530 nan 8.290 nan 0.000 0.480 184 V N 1.442 121.279 119.914 -0.128 0.000 2.525 184 V HA 0.391 4.509 4.120 -0.004 0.000 0.299 184 V C -0.235 175.985 176.094 0.209 0.000 1.034 184 V CA -0.774 61.553 62.300 0.045 0.000 0.863 184 V CB 1.442 33.249 31.823 -0.027 0.000 0.999 184 V HN 0.843 nan 8.190 nan 0.000 0.423 185 Q N 2.784 122.720 119.800 0.227 0.000 2.290 185 Q HA 0.729 5.067 4.340 -0.004 0.000 0.259 185 Q C 0.022 176.123 176.000 0.168 0.000 0.941 185 Q CA 0.131 56.057 55.803 0.204 0.000 0.912 185 Q CB 1.794 30.657 28.738 0.210 0.000 1.244 185 Q HN 1.062 nan 8.270 nan 0.000 0.441 186 G N 2.739 111.626 108.800 0.145 0.000 2.341 186 G HA2 0.126 4.083 3.960 -0.004 0.000 0.299 186 G HA3 0.126 4.083 3.960 -0.004 0.000 0.299 186 G C -1.660 173.319 174.900 0.132 0.000 1.274 186 G CA -0.854 44.333 45.100 0.144 0.000 0.853 186 G HN 0.604 nan 8.290 nan 0.000 0.493 187 N N 1.173 119.959 118.700 0.144 0.000 2.443 187 N HA 0.563 5.301 4.740 -0.004 0.000 0.295 187 N C -2.803 172.779 175.510 0.121 0.000 1.076 187 N CA -1.103 52.026 53.050 0.131 0.000 0.919 187 N CB 1.829 40.449 38.487 0.222 0.000 1.176 187 N HN 0.128 nan 8.380 nan 0.000 0.487 188 P HA 0.242 nan 4.420 nan 0.000 0.269 188 P C -0.023 177.289 177.300 0.021 0.000 1.215 188 P CA -0.018 63.046 63.100 -0.060 0.000 0.780 188 P CB 0.612 31.869 31.700 -0.740 0.000 0.898 189 G N 0.382 109.209 108.800 0.044 0.000 2.559 189 G HA2 0.582 4.540 3.960 -0.004 0.000 0.291 189 G HA3 0.582 4.540 3.960 -0.004 0.000 0.291 189 G C -2.015 172.915 174.900 0.049 0.000 1.424 189 G CA -0.579 44.542 45.100 0.036 0.000 0.786 189 G HN 0.469 nan 8.290 nan 0.000 0.485 190 K N 0.167 120.592 120.400 0.042 0.000 2.535 190 K HA 0.598 4.915 4.320 -0.004 0.000 0.251 190 K C 0.374 177.003 176.600 0.049 0.000 0.942 190 K CA -0.573 55.744 56.287 0.049 0.000 0.798 190 K CB 1.897 34.417 32.500 0.034 0.000 1.267 190 K HN 0.884 nan 8.250 nan 0.000 0.434 191 T N 0.034 114.623 114.554 0.058 0.000 2.766 191 T HA 0.136 4.483 4.350 -0.004 0.000 0.295 191 T C 1.062 175.788 174.700 0.042 0.000 1.024 191 T CA -0.245 61.892 62.100 0.062 0.000 1.018 191 T CB 0.730 69.639 68.868 0.069 0.000 1.002 191 T HN 0.645 nan 8.240 nan 0.000 0.532 192 K N 0.540 120.965 120.400 0.042 0.000 2.103 192 K HA -0.110 4.207 4.320 -0.004 0.000 0.207 192 K C 2.059 178.670 176.600 0.018 0.000 1.048 192 K CA 1.394 57.699 56.287 0.031 0.000 0.930 192 K CB -0.228 32.291 32.500 0.031 0.000 0.716 192 K HN 0.563 nan 8.250 nan 0.000 0.444 193 K N 0.189 120.593 120.400 0.008 0.000 2.574 193 K HA -0.007 4.311 4.320 -0.004 0.000 0.193 193 K C 0.724 177.325 176.600 0.002 0.000 1.035 193 K CA 0.565 56.849 56.287 -0.005 0.000 0.982 193 K CB 0.017 32.499 32.500 -0.029 0.000 0.795 193 K HN 0.439 nan 8.250 nan 0.000 0.491 194 G N 2.380 111.188 108.800 0.013 0.000 2.171 194 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.238 194 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.238 194 G C -0.500 174.414 174.900 0.023 0.000 1.039 194 G CA -0.027 45.084 45.100 0.019 0.000 0.759 194 G HN 0.381 nan 8.290 nan 0.000 0.501 195 E N 0.222 120.437 120.200 0.024 0.000 2.081 195 E HA 0.543 4.890 4.350 -0.004 0.000 0.281 195 E C 0.922 177.560 176.600 0.063 0.000 0.986 195 E CA -0.851 55.568 56.400 0.032 0.000 0.796 195 E CB 0.441 30.145 29.700 0.007 0.000 1.085 195 E HN 0.311 nan 8.360 nan 0.000 0.398 196 L N 3.870 125.143 121.223 0.083 0.000 2.559 196 L HA 0.093 4.431 4.340 -0.004 0.000 0.274 196 L C -0.726 176.238 176.870 0.156 0.000 1.205 196 L CA 0.745 55.666 54.840 0.135 0.000 0.907 196 L CB 0.215 42.381 42.059 0.178 0.000 1.153 196 L HN 0.634 nan 8.230 nan 0.000 0.490 197 S N 5.250 121.054 115.700 0.172 0.000 2.627 197 S HA 0.588 5.056 4.470 -0.004 0.000 0.283 197 S C -0.780 173.921 174.600 0.168 0.000 1.127 197 S CA -0.597 57.686 58.200 0.139 0.000 0.863 197 S CB 2.428 65.697 63.200 0.114 0.000 1.121 197 S HN 0.609 nan 8.310 nan 0.000 0.479 198 I N 2.009 122.620 120.570 0.069 0.000 2.433 198 I HA 0.470 4.638 4.170 -0.004 0.000 0.292 198 I C -1.509 174.640 176.117 0.054 0.000 1.001 198 I CA -1.040 60.302 61.300 0.070 0.000 1.119 198 I CB 0.638 38.582 38.000 -0.092 0.000 1.289 198 I HN 0.454 nan 8.210 nan 0.000 0.438 199 I N 9.830 130.426 120.570 0.043 0.000 2.291 199 I HA 0.338 4.505 4.170 -0.004 0.000 0.290 199 I C -2.194 173.994 176.117 0.118 0.000 1.050 199 I CA -2.804 58.510 61.300 0.024 0.000 1.245 199 I CB 0.119 38.027 38.000 -0.153 0.000 1.405 199 I HN 0.332 nan 8.210 nan 0.000 0.478 200 P HA 0.061 nan 4.420 nan 0.000 0.275 200 P C 0.076 177.495 177.300 0.198 0.000 1.227 200 P CA -0.029 63.188 63.100 0.195 0.000 0.781 200 P CB 1.174 33.021 31.700 0.245 0.000 0.906 201 Y N 2.377 122.657 120.300 -0.032 0.000 2.436 201 Y HA 0.220 4.767 4.550 -0.004 0.000 0.288 201 Y C 0.599 176.139 175.900 -0.601 0.000 1.112 201 Y CA 0.681 58.655 58.100 -0.210 0.000 1.220 201 Y CB 0.800 39.194 38.460 -0.109 0.000 1.073 201 Y HN 0.415 nan 8.280 nan 0.000 0.552 202 E N 0.441 120.452 120.200 -0.314 0.000 2.321 202 E HA 0.434 4.781 4.350 -0.004 0.000 0.278 202 E C -1.867 174.776 176.600 0.072 0.000 0.902 202 E CA -0.599 55.600 56.400 -0.335 0.000 0.758 202 E CB 1.479 31.069 29.700 -0.185 0.000 1.213 202 E HN 0.186 nan 8.360 nan 0.000 0.426 203 I N 2.781 123.480 120.570 0.216 0.000 2.433 203 I HA 0.362 4.530 4.170 -0.004 0.000 0.292 203 I C -0.636 175.484 176.117 0.005 0.000 1.001 203 I CA -0.524 60.820 61.300 0.073 0.000 1.119 203 I CB 2.320 40.314 38.000 -0.011 0.000 1.289 203 I HN 0.430 nan 8.210 nan 0.000 0.438 204 T N 6.489 120.994 114.554 -0.083 0.000 2.812 204 T HA 0.371 4.718 4.350 -0.004 0.000 0.282 204 T C -0.479 174.108 174.700 -0.189 0.000 0.990 204 T CA -0.473 61.573 62.100 -0.091 0.000 0.960 204 T CB 1.529 70.391 68.868 -0.010 0.000 0.948 204 T HN 0.262 nan 8.240 nan 0.000 0.438 205 L N 4.566 125.688 121.223 -0.169 0.000 2.418 205 L HA 0.290 4.627 4.340 -0.004 0.000 0.274 205 L C 0.494 177.255 176.870 -0.181 0.000 1.135 205 L CA 0.328 55.049 54.840 -0.198 0.000 0.870 205 L CB -0.150 41.787 42.059 -0.203 0.000 1.154 205 L HN 0.736 nan 8.230 nan 0.000 0.462 206 L N 2.835 123.940 121.223 -0.196 0.000 2.425 206 L HA 0.300 4.638 4.340 -0.004 0.000 0.215 206 L C 0.575 177.373 176.870 -0.121 0.000 1.065 206 L CA 0.280 55.036 54.840 -0.140 0.000 0.842 206 L CB 0.045 42.009 42.059 -0.158 0.000 1.033 206 L HN 0.719 nan 8.230 nan 0.000 0.474 207 S N 0.141 115.747 115.700 -0.158 0.000 2.550 207 S HA 0.323 4.790 4.470 -0.004 0.000 0.274 207 S C -2.781 171.728 174.600 -0.151 0.000 1.110 207 S CA -0.879 57.231 58.200 -0.150 0.000 1.013 207 S CB 1.485 64.706 63.200 0.035 0.000 1.152 207 S HN -0.174 nan 8.310 nan 0.000 0.450 208 P HA 0.268 nan 4.420 nan 0.000 0.275 208 P C -0.378 176.929 177.300 0.011 0.000 1.228 208 P CA -0.438 62.585 63.100 -0.127 0.000 0.786 208 P CB 0.679 32.266 31.700 -0.188 0.000 0.927 209 C N 4.750 124.080 119.300 0.051 0.000 2.265 209 C HA 0.310 4.767 4.460 -0.004 0.000 0.332 209 C C 1.807 176.900 174.990 0.171 0.000 1.248 209 C CA -0.435 58.660 59.018 0.128 0.000 1.727 209 C CB -1.782 26.034 27.740 0.127 0.000 2.348 209 C HN 0.514 nan 8.230 nan 0.000 0.519 210 L N 5.284 126.616 121.223 0.181 0.000 2.558 210 L HA 0.196 4.534 4.340 -0.004 0.000 0.225 210 L C 0.914 177.893 176.870 0.182 0.000 1.128 210 L CA 0.494 55.413 54.840 0.132 0.000 0.868 210 L CB -0.594 41.530 42.059 0.107 0.000 1.006 210 L HN 0.700 nan 8.230 nan 0.000 0.454 211 H N -0.152 119.127 119.070 0.349 0.000 2.621 211 H HA 0.406 4.960 4.556 -0.004 0.000 0.360 211 H C -0.194 175.174 175.328 0.066 0.000 1.163 211 H CA -0.758 55.450 56.048 0.265 0.000 1.194 211 H CB 1.805 31.630 29.762 0.104 0.000 1.649 211 H HN -0.070 nan 8.280 nan 0.000 0.532 212 M N 2.839 122.370 119.600 -0.114 0.000 2.217 212 M HA 0.126 4.603 4.480 -0.004 0.000 0.352 212 M C 0.056 176.271 176.300 -0.142 0.000 1.376 212 M CA 0.036 55.076 55.300 -0.434 0.000 1.107 212 M CB 0.370 32.660 32.600 -0.517 0.000 1.723 212 M HN 0.183 nan 8.290 nan 0.000 0.461 213 L N 4.810 125.958 121.223 -0.124 0.000 2.417 213 L HA 0.308 4.645 4.340 -0.004 0.000 0.268 213 L C -1.832 174.980 176.870 -0.097 0.000 1.158 213 L CA -2.032 52.763 54.840 -0.075 0.000 0.819 213 L CB -0.035 41.989 42.059 -0.058 0.000 1.112 213 L HN 0.394 nan 8.230 nan 0.000 0.458 214 P HA 0.034 nan 4.420 nan 0.000 0.262 214 P C 0.092 177.348 177.300 -0.073 0.000 1.182 214 P CA 0.411 63.468 63.100 -0.071 0.000 0.761 214 P CB 0.103 31.767 31.700 -0.061 0.000 0.795 221 K N -0.026 120.358 120.400 -0.026 0.000 2.435 221 K HA 0.129 4.446 4.320 -0.004 0.000 0.199 221 K C -0.348 176.218 176.600 -0.056 0.000 1.153 221 K CA 0.047 56.325 56.287 -0.015 0.000 0.974 221 K CB 0.368 32.863 32.500 -0.009 0.000 0.997 221 K HN 0.166 nan 8.250 nan 0.000 0.547 222 D N 1.237 121.588 120.400 -0.081 0.000 2.342 222 D HA -0.012 4.626 4.640 -0.004 0.000 0.260 222 D C 0.674 176.863 176.300 -0.186 0.000 1.278 222 D CA 0.262 54.200 54.000 -0.102 0.000 0.910 222 D CB 0.724 41.473 40.800 -0.084 0.000 1.079 222 D HN -0.186 nan 8.370 nan 0.000 0.496 223 K N 3.344 123.617 120.400 -0.212 0.000 2.059 223 K HA -0.243 4.075 4.320 -0.004 0.000 0.212 223 K C 1.577 177.847 176.600 -0.551 0.000 1.050 223 K CA 1.224 57.235 56.287 -0.460 0.000 0.927 223 K CB -0.274 32.106 32.500 -0.199 0.000 0.714 223 K HN 0.653 nan 8.250 nan 0.000 0.447 224 E N 0.280 120.357 120.200 -0.204 0.000 2.077 224 E HA -0.132 4.215 4.350 -0.004 0.000 0.193 224 E C 1.738 178.273 176.600 -0.108 0.000 0.989 224 E CA 1.521 57.873 56.400 -0.080 0.000 0.800 224 E CB 0.108 29.801 29.700 -0.011 0.000 0.746 224 E HN 0.298 nan 8.360 nan 0.000 0.452 225 T N 0.701 115.171 114.554 -0.142 0.000 2.788 225 T HA -0.110 4.237 4.350 -0.004 0.000 0.268 225 T C 1.821 176.403 174.700 -0.196 0.000 1.044 225 T CA 1.035 63.049 62.100 -0.143 0.000 1.139 225 T CB -0.150 68.637 68.868 -0.134 0.000 0.867 225 T HN 0.188 nan 8.240 nan 0.000 0.454 226 R N -0.006 120.322 120.500 -0.287 0.000 2.096 226 R HA -0.077 4.260 4.340 -0.004 0.000 0.235 226 R C 2.136 178.319 176.300 -0.195 0.000 1.127 226 R CA 1.402 57.313 56.100 -0.315 0.000 0.968 226 R CB -0.347 29.693 30.300 -0.433 0.000 0.861 226 R HN 0.460 nan 8.270 nan 0.000 0.440 227 Y N 0.044 120.316 120.300 -0.047 0.000 2.397 227 Y HA 0.106 4.653 4.550 -0.004 0.000 0.292 227 Y C 2.130 178.023 175.900 -0.012 0.000 1.115 227 Y CA 0.271 58.355 58.100 -0.027 0.000 1.208 227 Y CB -0.207 38.260 38.460 0.013 0.000 1.046 227 Y HN -0.093 nan 8.280 nan 0.000 0.552 228 R N 0.213 120.773 120.500 0.100 0.000 2.193 228 R HA 0.022 4.359 4.340 -0.004 0.000 0.213 228 R C 0.130 176.436 176.300 0.011 0.000 1.055 228 R CA 0.772 56.915 56.100 0.073 0.000 0.995 228 R CB -0.028 30.294 30.300 0.038 0.000 0.893 228 R HN 0.359 nan 8.270 nan 0.000 0.459 229 Q N 0.252 119.969 119.800 -0.138 0.000 3.122 229 Q HA 0.166 4.503 4.340 -0.004 0.000 0.282 229 Q C 0.019 175.697 176.000 -0.537 0.000 0.947 229 Q CA -0.262 55.272 55.803 -0.449 0.000 0.812 229 Q CB 1.664 30.045 28.738 -0.596 0.000 1.333 229 Q HN -0.078 nan 8.270 nan 0.000 0.430 230 R N 0.662 121.006 120.500 -0.259 0.000 2.127 230 R HA -0.205 4.132 4.340 -0.004 0.000 0.238 230 R C 1.519 177.692 176.300 -0.211 0.000 1.134 230 R CA 2.032 57.994 56.100 -0.230 0.000 0.975 230 R CB -0.264 29.816 30.300 -0.367 0.000 0.865 230 R HN 0.612 nan 8.270 nan 0.000 0.447 231 Y N -1.364 118.930 120.300 -0.010 0.000 2.224 231 Y HA -0.068 4.479 4.550 -0.004 0.000 0.289 231 Y C 1.754 177.639 175.900 -0.025 0.000 1.146 231 Y CA 0.944 59.040 58.100 -0.007 0.000 1.182 231 Y CB -0.749 37.733 38.460 0.035 0.000 0.983 231 Y HN -0.049 nan 8.280 nan 0.000 0.524 232 L N 0.260 121.269 121.223 -0.358 0.000 2.027 232 L HA -0.171 4.167 4.340 -0.004 0.000 0.206 232 L C 2.343 179.125 176.870 -0.146 0.000 1.074 232 L CA 1.826 56.549 54.840 -0.195 0.000 0.745 232 L CB -0.676 41.212 42.059 -0.285 0.000 0.898 232 L HN 0.233 nan 8.230 nan 0.000 0.433 233 D N 0.531 120.815 120.400 -0.194 0.000 2.104 233 D HA -0.193 4.444 4.640 -0.004 0.000 0.194 233 D C 2.303 178.508 176.300 -0.158 0.000 0.994 233 D CA 1.434 55.330 54.000 -0.174 0.000 0.830 233 D CB -0.054 40.642 40.800 -0.173 0.000 0.959 233 D HN 0.176 nan 8.370 nan 0.000 0.452 234 L N -0.034 121.117 121.223 -0.121 0.000 2.056 234 L HA -0.115 4.222 4.340 -0.004 0.000 0.207 234 L C 2.663 179.506 176.870 -0.044 0.000 1.078 234 L CA 0.583 55.373 54.840 -0.084 0.000 0.749 234 L CB -0.288 41.735 42.059 -0.061 0.000 0.901 234 L HN 0.125 nan 8.230 nan 0.000 0.433 235 I N -0.349 120.214 120.570 -0.012 0.000 2.127 235 I HA -0.333 3.835 4.170 -0.004 0.000 0.241 235 I C 2.293 178.422 176.117 0.020 0.000 1.075 235 I CA 1.610 62.924 61.300 0.023 0.000 1.334 235 I CB -0.195 37.836 38.000 0.051 0.000 1.040 235 I HN 0.227 nan 8.210 nan 0.000 0.405 236 L N -0.497 120.722 121.223 -0.007 0.000 2.307 236 L HA 0.034 4.371 4.340 -0.004 0.000 0.211 236 L C 0.186 177.053 176.870 -0.005 0.000 1.099 236 L CA 0.557 55.408 54.840 0.018 0.000 0.816 236 L CB -0.231 41.829 42.059 0.002 0.000 0.952 236 L HN 0.251 nan 8.230 nan 0.000 0.455 237 N N 0.307 118.952 118.700 -0.091 0.000 2.518 237 N HA 0.055 4.793 4.740 -0.004 0.000 0.254 237 N C -0.057 175.312 175.510 -0.234 0.000 0.979 237 N CA -0.074 52.877 53.050 -0.165 0.000 0.930 237 N CB 1.696 39.949 38.487 -0.390 0.000 1.152 237 N HN -0.017 nan 8.380 nan 0.000 0.505 238 D N 1.384 121.742 120.400 -0.071 0.000 2.348 238 D HA -0.111 4.527 4.640 -0.004 0.000 0.216 238 D C 1.537 177.828 176.300 -0.016 0.000 0.970 238 D CA 0.671 54.647 54.000 -0.039 0.000 0.889 238 D CB 0.048 40.855 40.800 0.012 0.000 0.912 238 D HN 0.562 nan 8.370 nan 0.000 0.524 239 F N -1.368 118.587 119.950 0.008 0.000 2.451 239 F HA 0.028 4.553 4.527 -0.004 0.000 0.299 239 F C 1.624 177.429 175.800 0.009 0.000 1.101 239 F CA 0.229 58.229 58.000 -0.001 0.000 1.436 239 F CB -0.664 38.328 39.000 -0.014 0.000 1.074 239 F HN -0.118 nan 8.300 nan 0.000 0.553 240 V N 1.333 120.934 119.914 -0.523 0.000 2.407 240 V HA -0.173 3.945 4.120 -0.004 0.000 0.245 240 V C 2.775 178.896 176.094 0.045 0.000 1.041 240 V CA 1.917 64.036 62.300 -0.301 0.000 1.040 240 V CB -0.798 30.803 31.823 -0.370 0.000 0.671 240 V HN 0.427 nan 8.190 nan 0.000 0.455 241 R N 0.103 120.617 120.500 0.022 0.000 2.091 241 R HA -0.211 4.126 4.340 -0.004 0.000 0.238 241 R C 2.357 178.717 176.300 0.101 0.000 1.136 241 R CA 1.718 57.876 56.100 0.097 0.000 0.959 241 R CB -0.185 30.139 30.300 0.040 0.000 0.856 241 R HN 0.450 nan 8.270 nan 0.000 0.437 242 Q N 0.817 120.648 119.800 0.051 0.000 2.124 242 Q HA -0.137 4.200 4.340 -0.004 0.000 0.202 242 Q C 1.947 177.941 176.000 -0.009 0.000 0.977 242 Q CA 1.450 57.273 55.803 0.035 0.000 0.850 242 Q CB -0.167 28.599 28.738 0.045 0.000 0.901 242 Q HN 0.431 nan 8.270 nan 0.000 0.429 243 K N -0.171 120.190 120.400 -0.066 0.000 2.063 243 K HA -0.117 4.200 4.320 -0.004 0.000 0.208 243 K C 1.987 178.386 176.600 -0.334 0.000 1.048 243 K CA 1.248 57.390 56.287 -0.242 0.000 0.928 243 K CB -0.217 32.048 32.500 -0.393 0.000 0.713 243 K HN 0.134 nan 8.250 nan 0.000 0.442 244 F N 0.745 120.683 119.950 -0.021 0.000 2.456 244 F HA -0.004 4.521 4.527 -0.004 0.000 0.298 244 F C 2.026 177.820 175.800 -0.011 0.000 1.104 244 F CA 0.542 58.527 58.000 -0.024 0.000 1.435 244 F CB -0.279 38.698 39.000 -0.038 0.000 1.078 244 F HN -0.059 nan 8.300 nan 0.000 0.546 245 I N -0.370 120.275 120.570 0.124 0.000 2.202 245 I HA -0.281 3.886 4.170 -0.004 0.000 0.242 245 I C 2.276 178.413 176.117 0.033 0.000 1.091 245 I CA 0.759 62.103 61.300 0.074 0.000 1.368 245 I CB -0.328 37.703 38.000 0.053 0.000 1.058 245 I HN 0.010 nan 8.210 nan 0.000 0.410 246 I N 0.738 121.301 120.570 -0.013 0.000 2.208 246 I HA -0.324 3.844 4.170 -0.004 0.000 0.245 246 I C 2.651 178.742 176.117 -0.044 0.000 1.097 246 I CA 1.616 62.888 61.300 -0.047 0.000 1.363 246 I CB -1.362 36.583 38.000 -0.093 0.000 1.051 246 I HN 0.346 nan 8.210 nan 0.000 0.413 247 R N 0.887 121.360 120.500 -0.045 0.000 2.081 247 R HA -0.142 4.196 4.340 -0.004 0.000 0.235 247 R C 2.389 178.712 176.300 0.038 0.000 1.131 247 R CA 1.994 58.081 56.100 -0.021 0.000 0.960 247 R CB -0.024 30.276 30.300 -0.000 0.000 0.856 247 R HN 0.247 nan 8.270 nan 0.000 0.436 248 S N 0.698 116.441 115.700 0.071 0.000 2.383 248 S HA -0.074 4.393 4.470 -0.004 0.000 0.227 248 S C 1.641 176.292 174.600 0.085 0.000 1.026 248 S CA 1.279 59.529 58.200 0.084 0.000 0.981 248 S CB -0.056 63.198 63.200 0.090 0.000 0.818 248 S HN 0.396 nan 8.310 nan 0.000 0.472 249 K N 0.771 121.215 120.400 0.074 0.000 2.147 249 K HA 0.025 4.343 4.320 -0.004 0.000 0.205 249 K C 1.895 178.567 176.600 0.119 0.000 1.049 249 K CA 0.934 57.281 56.287 0.101 0.000 0.936 249 K CB -0.303 32.240 32.500 0.072 0.000 0.722 249 K HN 0.342 nan 8.250 nan 0.000 0.446 250 I N 1.057 121.660 120.570 0.056 0.000 2.113 250 I HA -0.301 3.866 4.170 -0.004 0.000 0.238 250 I C 2.236 178.425 176.117 0.119 0.000 1.070 250 I CA 1.355 62.682 61.300 0.045 0.000 1.332 250 I CB -0.253 37.725 38.000 -0.037 0.000 1.044 250 I HN 0.081 nan 8.210 nan 0.000 0.402 251 I N 0.256 120.886 120.570 0.101 0.000 2.194 251 I HA -0.321 3.846 4.170 -0.004 0.000 0.246 251 I C 2.499 178.698 176.117 0.136 0.000 1.093 251 I CA 1.708 63.081 61.300 0.121 0.000 1.355 251 I CB -0.677 37.388 38.000 0.108 0.000 1.046 251 I HN 0.277 nan 8.210 nan 0.000 0.413 252 T N -0.414 114.221 114.554 0.134 0.000 2.821 252 T HA -0.226 4.121 4.350 -0.004 0.000 0.267 252 T C 1.775 176.546 174.700 0.117 0.000 1.046 252 T CA 1.246 63.419 62.100 0.122 0.000 1.139 252 T CB -0.432 68.507 68.868 0.117 0.000 0.871 252 T HN 0.331 nan 8.240 nan 0.000 0.454 253 Y N 1.455 121.779 120.300 0.040 0.000 2.165 253 Y HA -0.126 4.422 4.550 -0.004 0.000 0.286 253 Y C 1.995 177.904 175.900 0.014 0.000 1.155 253 Y CA 1.078 59.184 58.100 0.010 0.000 1.164 253 Y CB -0.378 38.089 38.460 0.013 0.000 0.978 253 Y HN 0.174 nan 8.280 nan 0.000 0.513 254 I N -0.313 120.345 120.570 0.148 0.000 2.202 254 I HA -0.305 3.862 4.170 -0.004 0.000 0.242 254 I C 2.464 178.525 176.117 -0.093 0.000 1.091 254 I CA 1.273 62.593 61.300 0.033 0.000 1.368 254 I CB -0.401 37.653 38.000 0.090 0.000 1.058 254 I HN 0.140 nan 8.210 nan 0.000 0.410 255 R N 0.740 121.232 120.500 -0.014 0.000 2.091 255 R HA -0.164 4.173 4.340 -0.004 0.000 0.238 255 R C 2.543 178.796 176.300 -0.078 0.000 1.136 255 R CA 2.024 58.123 56.100 -0.002 0.000 0.959 255 R CB -0.627 29.770 30.300 0.162 0.000 0.856 255 R HN 0.473 nan 8.270 nan 0.000 0.437 256 S N 0.758 116.396 115.700 -0.102 0.000 2.368 256 S HA -0.160 4.307 4.470 -0.004 0.000 0.224 256 S C 1.827 176.298 174.600 -0.216 0.000 1.029 256 S CA 0.882 58.992 58.200 -0.150 0.000 0.988 256 S CB -0.686 62.398 63.200 -0.194 0.000 0.838 256 S HN 0.272 nan 8.310 nan 0.000 0.462 257 F N 2.291 121.982 119.950 -0.432 0.000 2.065 257 F HA -0.104 4.420 4.527 -0.004 0.000 0.298 257 F C 1.998 177.569 175.800 -0.382 0.000 1.112 257 F CA 1.338 59.085 58.000 -0.422 0.000 1.212 257 F CB -0.375 38.359 39.000 -0.444 0.000 0.975 257 F HN 0.111 nan 8.300 nan 0.000 0.476 258 L N 0.219 121.295 121.223 -0.245 0.000 2.072 258 L HA -0.169 4.168 4.340 -0.004 0.000 0.205 258 L C 2.153 178.918 176.870 -0.174 0.000 1.079 258 L CA 1.594 56.142 54.840 -0.487 0.000 0.752 258 L CB -1.600 39.756 42.059 -1.173 0.000 0.906 258 L HN 0.123 nan 8.230 nan 0.000 0.436 259 D N -0.393 119.934 120.400 -0.122 0.000 2.123 259 D HA -0.228 4.410 4.640 -0.004 0.000 0.196 259 D C 2.079 178.367 176.300 -0.019 0.000 0.992 259 D CA 1.029 55.053 54.000 0.041 0.000 0.833 259 D CB 0.011 40.844 40.800 0.054 0.000 0.954 259 D HN 0.406 nan 8.370 nan 0.000 0.455 260 E N 0.246 120.375 120.200 -0.119 0.000 2.268 260 E HA -0.104 4.244 4.350 -0.004 0.000 0.195 260 E C 1.682 178.190 176.600 -0.153 0.000 0.995 260 E CA 0.308 56.616 56.400 -0.154 0.000 0.836 260 E CB 0.018 29.574 29.700 -0.241 0.000 0.763 260 E HN 0.294 nan 8.360 nan 0.000 0.491 261 L N -0.455 120.689 121.223 -0.131 0.000 2.611 261 L HA 0.158 4.496 4.340 -0.004 0.000 0.229 261 L C 1.255 178.105 176.870 -0.033 0.000 1.137 261 L CA 0.494 55.290 54.840 -0.073 0.000 0.901 261 L CB 0.282 42.350 42.059 0.015 0.000 1.098 261 L HN 0.345 nan 8.230 nan 0.000 0.456 262 G N -0.405 108.395 108.800 -0.000 0.000 2.141 262 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.242 262 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.242 262 G C 0.116 175.002 174.900 -0.024 0.000 0.982 262 G CA -0.470 44.609 45.100 -0.035 0.000 0.662 262 G HN 0.157 nan 8.290 nan 0.000 0.527 263 F N -0.278 119.673 119.950 0.002 0.000 2.529 263 F HA 0.517 5.041 4.527 -0.005 0.000 0.365 263 F C 0.805 176.734 175.800 0.215 0.000 1.102 263 F CA -0.567 57.506 58.000 0.123 0.000 1.271 263 F CB 0.906 39.987 39.000 0.136 0.000 1.120 263 F HN 0.104 nan 8.300 nan 0.000 0.579 264 L N 4.038 125.452 121.223 0.319 0.000 2.265 264 L HA 0.271 4.609 4.340 -0.004 0.000 0.288 264 L C -0.026 176.886 176.870 0.070 0.000 1.058 264 L CA -0.277 54.666 54.840 0.171 0.000 0.809 264 L CB 0.745 42.846 42.059 0.071 0.000 1.179 264 L HN 0.635 nan 8.230 nan 0.000 0.429 265 E N 5.716 125.846 120.200 -0.117 0.000 2.259 265 E HA 0.474 4.822 4.350 -0.004 0.000 0.281 265 E C -0.855 175.581 176.600 -0.274 0.000 1.037 265 E CA -0.342 55.717 56.400 -0.569 0.000 0.854 265 E CB 0.647 30.017 29.700 -0.549 0.000 1.051 265 E HN 0.650 nan 8.360 nan 0.000 0.409 266 I N 0.090 120.503 120.570 -0.262 0.000 3.174 266 I HA 0.589 4.757 4.170 -0.004 0.000 0.313 266 I C -1.083 174.974 176.117 -0.100 0.000 1.155 266 I CA -1.011 60.200 61.300 -0.149 0.000 0.977 266 I CB 2.377 40.281 38.000 -0.161 0.000 1.248 266 I HN 0.362 nan 8.210 nan 0.000 0.453 267 E N 1.393 121.551 120.200 -0.070 0.000 2.263 267 E HA 0.514 4.861 4.350 -0.004 0.000 0.268 267 E C -1.332 175.230 176.600 -0.063 0.000 0.884 267 E CA -0.721 55.655 56.400 -0.040 0.000 0.766 267 E CB 2.430 32.105 29.700 -0.042 0.000 1.196 267 E HN 0.842 nan 8.360 nan 0.000 0.416 268 T N -0.378 114.142 114.554 -0.058 0.000 2.926 268 T HA 0.603 4.951 4.350 -0.004 0.000 0.289 268 T C -2.667 171.869 174.700 -0.274 0.000 1.054 268 T CA -2.501 59.479 62.100 -0.201 0.000 1.015 268 T CB 1.410 70.200 68.868 -0.131 0.000 1.167 268 T HN 0.031 nan 8.240 nan 0.000 0.526 269 P HA 0.230 nan 4.420 nan 0.000 0.264 269 P C 0.255 177.476 177.300 -0.131 0.000 1.193 269 P CA -0.083 62.821 63.100 -0.328 0.000 0.763 269 P CB 0.275 31.722 31.700 -0.422 0.000 0.810 270 M N 1.391 120.975 119.600 -0.027 0.000 2.502 270 M HA 0.150 4.627 4.480 -0.004 0.000 0.243 270 M C 0.295 176.625 176.300 0.050 0.000 1.130 270 M CA 0.906 56.249 55.300 0.072 0.000 1.055 270 M CB 0.077 32.751 32.600 0.123 0.000 1.457 270 M HN 0.334 nan 8.290 nan 0.000 0.488 271 M N 1.154 120.762 119.600 0.014 0.000 2.243 271 M HA 0.387 4.864 4.480 -0.004 0.000 0.324 271 M C -1.165 175.172 176.300 0.061 0.000 1.031 271 M CA -0.523 54.788 55.300 0.019 0.000 0.949 271 M CB 1.525 34.116 32.600 -0.015 0.000 1.615 271 M HN -0.057 nan 8.290 nan 0.000 0.430 272 N N 3.158 121.922 118.700 0.107 0.000 2.238 272 N HA 0.356 5.094 4.740 -0.004 0.000 0.302 272 N C 0.761 176.344 175.510 0.122 0.000 1.072 272 N CA -0.669 52.461 53.050 0.132 0.000 0.792 272 N CB 2.295 40.864 38.487 0.136 0.000 1.425 272 N HN 0.806 nan 8.380 nan 0.000 0.478 273 I N -0.923 119.694 120.570 0.078 0.000 2.546 273 I HA 0.156 4.324 4.170 -0.004 0.000 0.255 273 I C -0.170 175.965 176.117 0.029 0.000 1.163 273 I CA 1.516 62.861 61.300 0.076 0.000 1.457 273 I CB 0.050 38.070 38.000 0.034 0.000 1.092 273 I HN 0.333 nan 8.210 nan 0.000 0.434 274 I N 3.430 123.918 120.570 -0.137 0.000 2.478 274 I HA 0.402 4.569 4.170 -0.004 0.000 0.287 274 I C -2.515 173.325 176.117 -0.463 0.000 1.042 274 I CA -1.937 59.070 61.300 -0.488 0.000 1.067 274 I CB 2.260 40.052 38.000 -0.347 0.000 1.233 274 I HN -0.067 nan 8.210 nan 0.000 0.431 275 P HA 0.603 nan 4.420 nan 0.000 0.278 275 P C -0.343 176.832 177.300 -0.209 0.000 1.266 275 P CA -0.200 62.704 63.100 -0.326 0.000 0.807 275 P CB 1.599 33.124 31.700 -0.290 0.000 1.094 276 G N -2.836 105.922 108.800 -0.071 0.000 2.430 276 G HA2 0.463 4.421 3.960 -0.004 0.000 0.300 276 G HA3 0.463 4.421 3.960 -0.004 0.000 0.300 276 G C -0.087 174.812 174.900 -0.001 0.000 1.330 276 G CA 0.393 45.478 45.100 -0.026 0.000 0.813 276 G HN 0.808 nan 8.290 nan 0.000 0.487 277 G N -1.848 106.960 108.800 0.014 0.000 2.176 277 G HA2 0.457 4.414 3.960 -0.004 0.000 0.232 277 G HA3 0.457 4.414 3.960 -0.004 0.000 0.232 277 G C 0.488 175.429 174.900 0.068 0.000 0.986 277 G CA 1.232 46.339 45.100 0.011 0.000 0.643 277 G HN 2.583 nan 8.290 nan 0.000 0.522 278 A N -1.749 121.124 122.820 0.089 0.000 2.567 278 A HA 0.707 5.024 4.320 -0.004 0.000 0.291 278 A C -0.809 176.838 177.584 0.106 0.000 1.048 278 A CA 0.117 52.214 52.037 0.101 0.000 0.661 278 A CB 0.891 19.955 19.000 0.107 0.000 1.288 278 A HN 1.403 nan 8.150 nan 0.000 0.424 279 V N 1.252 121.224 119.914 0.097 0.000 2.372 279 V HA 0.624 4.742 4.120 -0.004 0.000 0.261 279 V C 0.522 176.670 176.094 0.091 0.000 1.055 279 V CA 1.084 63.437 62.300 0.087 0.000 0.930 279 V CB 0.032 31.897 31.823 0.071 0.000 1.031 279 V HN 1.891 nan 8.190 nan 0.000 0.479 280 A N 5.044 127.921 122.820 0.096 0.000 2.597 280 A HA 0.615 4.933 4.320 -0.004 0.000 0.292 280 A C -0.885 176.754 177.584 0.091 0.000 1.057 280 A CA -0.861 51.235 52.037 0.097 0.000 0.674 280 A CB 1.413 20.494 19.000 0.135 0.000 1.278 280 A HN 0.544 nan 8.150 nan 0.000 0.416 281 K N 1.792 122.228 120.400 0.059 0.000 2.276 281 K HA 0.496 4.813 4.320 -0.004 0.000 0.285 281 K C -2.500 174.112 176.600 0.020 0.000 1.062 281 K CA -1.774 54.538 56.287 0.041 0.000 0.918 281 K CB 0.892 33.386 32.500 -0.010 0.000 1.055 281 K HN 0.510 nan 8.250 nan 0.000 0.477 282 P HA 0.175 nan 4.420 nan 0.000 0.282 282 P C -0.736 176.598 177.300 0.057 0.000 1.259 282 P CA -0.445 62.744 63.100 0.149 0.000 0.826 282 P CB 0.590 32.469 31.700 0.297 0.000 1.064 283 F N 0.456 120.518 119.950 0.188 0.000 2.418 283 F HA 0.309 4.834 4.527 -0.003 0.000 0.341 283 F C 1.030 176.863 175.800 0.054 0.000 1.120 283 F CA 0.270 58.331 58.000 0.102 0.000 1.232 283 F CB 0.206 39.229 39.000 0.038 0.000 1.175 283 F HN 0.029 nan 8.300 nan 0.000 0.569 284 I N 1.411 122.077 120.570 0.160 0.000 2.509 284 I HA 0.473 4.641 4.170 -0.004 0.000 0.293 284 I C -0.101 175.981 176.117 -0.058 0.000 1.020 284 I CA -0.424 60.813 61.300 -0.105 0.000 1.088 284 I CB 2.229 40.128 38.000 -0.169 0.000 1.267 284 I HN 0.532 nan 8.210 nan 0.000 0.430 285 T N 3.540 118.025 114.554 -0.115 0.000 2.778 285 T HA 0.539 4.886 4.350 -0.004 0.000 0.293 285 T C -2.043 172.672 174.700 0.024 0.000 1.144 285 T CA -0.454 61.625 62.100 -0.035 0.000 1.010 285 T CB 1.718 70.555 68.868 -0.052 0.000 1.325 285 T HN 0.466 nan 8.240 nan 0.000 0.515 286 Y N 0.914 121.167 120.300 -0.078 0.000 2.406 286 Y HA 0.602 5.150 4.550 -0.004 0.000 0.340 286 Y C -0.980 174.908 175.900 -0.019 0.000 0.975 286 Y CA -0.778 57.294 58.100 -0.047 0.000 1.056 286 Y CB 1.479 39.911 38.460 -0.047 0.000 1.210 286 Y HN 0.868 nan 8.280 nan 0.000 0.448 287 H N 5.056 123.712 119.070 -0.690 0.000 2.597 287 H HA 0.337 4.890 4.556 -0.004 0.000 0.303 287 H C 0.091 174.904 175.328 -0.860 0.000 1.057 287 H CA -0.190 55.520 56.048 -0.564 0.000 1.261 287 H CB 0.888 30.452 29.762 -0.330 0.000 1.397 287 H HN 0.891 nan 8.280 nan 0.000 0.461 288 N N 2.959 121.323 118.700 -0.559 0.000 2.028 288 N HA -0.192 4.545 4.740 -0.004 0.000 0.194 288 N C 1.591 177.081 175.510 -0.032 0.000 1.050 288 N CA 1.436 54.365 53.050 -0.203 0.000 0.848 288 N CB 0.010 38.490 38.487 -0.011 0.000 1.038 288 N HN 0.710 nan 8.380 nan 0.000 0.423 289 E N 0.631 120.859 120.200 0.046 0.000 2.070 289 E HA -0.094 4.253 4.350 -0.004 0.000 0.197 289 E C 1.281 177.941 176.600 0.100 0.000 1.004 289 E CA 1.106 57.576 56.400 0.116 0.000 0.805 289 E CB -0.170 29.633 29.700 0.171 0.000 0.744 289 E HN 0.318 nan 8.360 nan 0.000 0.451 290 L N 0.266 121.577 121.223 0.147 0.000 2.591 290 L HA 0.047 4.385 4.340 -0.004 0.000 0.228 290 L C 0.314 177.135 176.870 -0.083 0.000 1.133 290 L CA 0.270 55.057 54.840 -0.089 0.000 0.880 290 L CB -0.303 41.536 42.059 -0.367 0.000 1.033 290 L HN 0.235 nan 8.230 nan 0.000 0.450 291 D N 1.299 121.643 120.400 -0.094 0.000 2.737 291 D HA -0.255 4.382 4.640 -0.004 0.000 0.238 291 D C -0.249 176.028 176.300 -0.038 0.000 1.157 291 D CA 0.938 54.912 54.000 -0.044 0.000 0.694 291 D CB -0.545 40.304 40.800 0.081 0.000 1.021 291 D HN 0.238 nan 8.370 nan 0.000 0.420 292 M N 0.860 120.308 119.600 -0.255 0.000 2.371 292 M HA 0.277 4.755 4.480 -0.004 0.000 0.287 292 M C -1.030 175.227 176.300 -0.072 0.000 1.149 292 M CA -0.792 54.458 55.300 -0.084 0.000 0.929 292 M CB 1.445 33.981 32.600 -0.107 0.000 1.683 292 M HN -0.097 nan 8.290 nan 0.000 0.470 293 N N 3.684 122.429 118.700 0.076 0.000 2.530 293 N HA 0.453 5.190 4.740 -0.004 0.000 0.273 293 N C -1.396 174.067 175.510 -0.078 0.000 1.173 293 N CA -0.056 53.012 53.050 0.030 0.000 0.967 293 N CB 1.132 39.618 38.487 -0.000 0.000 1.109 293 N HN 0.422 nan 8.380 nan 0.000 0.453 294 L N 2.253 123.385 121.223 -0.152 0.000 2.350 294 L HA 0.486 4.824 4.340 -0.004 0.000 0.260 294 L C -0.748 175.961 176.870 -0.269 0.000 1.015 294 L CA -0.638 54.134 54.840 -0.114 0.000 0.821 294 L CB 1.023 43.057 42.059 -0.043 0.000 1.370 294 L HN 0.456 nan 8.230 nan 0.000 0.416 295 Y N 0.791 121.073 120.300 -0.029 0.000 2.429 295 Y HA 0.511 5.059 4.550 -0.004 0.000 0.342 295 Y C 0.490 176.388 175.900 -0.003 0.000 1.004 295 Y CA -0.968 57.124 58.100 -0.013 0.000 1.075 295 Y CB 1.839 40.254 38.460 -0.075 0.000 1.214 295 Y HN 0.343 nan 8.280 nan 0.000 0.455 296 M N 2.883 122.575 119.600 0.154 0.000 2.242 296 M HA 0.239 4.716 4.480 -0.004 0.000 0.344 296 M C 0.204 176.645 176.300 0.234 0.000 1.140 296 M CA -0.416 54.915 55.300 0.051 0.000 1.160 296 M CB 0.572 33.052 32.600 -0.200 0.000 1.491 296 M HN 0.712 nan 8.290 nan 0.000 0.459 297 R N 1.995 122.664 120.500 0.282 0.000 2.594 297 R HA 0.262 4.600 4.340 -0.004 0.000 0.272 297 R C 0.102 176.570 176.300 0.281 0.000 1.074 297 R CA -0.433 55.827 56.100 0.266 0.000 1.105 297 R CB 0.674 31.110 30.300 0.226 0.000 1.008 297 R HN 0.559 nan 8.270 nan 0.000 0.472 298 I N 0.528 121.204 120.570 0.177 0.000 2.927 298 I HA 0.211 4.378 4.170 -0.004 0.000 0.268 298 I C 0.726 176.893 176.117 0.082 0.000 1.153 298 I CA 0.690 62.078 61.300 0.146 0.000 1.459 298 I CB -0.613 37.466 38.000 0.131 0.000 1.149 298 I HN 0.853 nan 8.210 nan 0.000 0.443 299 A N 1.231 124.091 122.820 0.067 0.000 2.605 299 A HA 0.577 4.895 4.320 -0.004 0.000 0.294 299 A C -2.306 175.305 177.584 0.046 0.000 1.062 299 A CA -0.524 51.530 52.037 0.028 0.000 0.682 299 A CB 0.854 19.870 19.000 0.027 0.000 1.278 299 A HN -0.087 nan 8.150 nan 0.000 0.410 300 P HA 0.024 nan 4.420 nan 0.000 0.249 300 P C 0.811 178.092 177.300 -0.032 0.000 1.229 300 P CA 0.582 63.725 63.100 0.071 0.000 0.788 300 P CB 0.394 32.091 31.700 -0.005 0.000 1.072 301 E N 0.583 120.720 120.200 -0.105 0.000 2.108 301 E HA -0.223 4.125 4.350 -0.004 0.000 0.203 301 E C 1.550 177.978 176.600 -0.288 0.000 1.022 301 E CA 1.401 57.702 56.400 -0.164 0.000 0.823 301 E CB -0.501 29.184 29.700 -0.026 0.000 0.744 301 E HN 0.030 nan 8.360 nan 0.000 0.456 302 L N -0.129 120.898 121.223 -0.327 0.000 2.093 302 L HA -0.108 4.229 4.340 -0.004 0.000 0.208 302 L C 2.116 178.845 176.870 -0.236 0.000 1.085 302 L CA 1.499 56.010 54.840 -0.548 0.000 0.755 302 L CB -0.913 40.687 42.059 -0.764 0.000 0.904 302 L HN 0.275 nan 8.230 nan 0.000 0.435 303 Y N -0.940 119.354 120.300 -0.010 0.000 2.200 303 Y HA -0.213 4.335 4.550 -0.004 0.000 0.290 303 Y C 2.775 178.737 175.900 0.103 0.000 1.137 303 Y CA 1.485 59.634 58.100 0.081 0.000 1.163 303 Y CB -0.716 37.809 38.460 0.109 0.000 0.988 303 Y HN 0.312 nan 8.280 nan 0.000 0.518 304 H N -0.124 118.954 119.070 0.012 0.000 2.319 304 H HA -0.165 4.389 4.556 -0.004 0.000 0.299 304 H C 2.013 177.233 175.328 -0.180 0.000 1.092 304 H CA 1.471 57.447 56.048 -0.120 0.000 1.302 304 H CB 0.018 29.576 29.762 -0.341 0.000 1.373 304 H HN 0.320 nan 8.280 nan 0.000 0.497 305 K N 0.341 120.667 120.400 -0.123 0.000 2.148 305 K HA -0.082 4.236 4.320 -0.004 0.000 0.204 305 K C 2.206 178.884 176.600 0.130 0.000 1.050 305 K CA 0.811 57.108 56.287 0.018 0.000 0.942 305 K CB 0.036 32.640 32.500 0.173 0.000 0.724 305 K HN 0.268 nan 8.250 nan 0.000 0.446 306 M N 0.540 120.244 119.600 0.172 0.000 2.296 306 M HA -0.128 4.349 4.480 -0.004 0.000 0.265 306 M C 1.815 178.159 176.300 0.073 0.000 1.064 306 M CA 1.317 56.693 55.300 0.128 0.000 1.109 306 M CB -0.146 32.547 32.600 0.155 0.000 1.396 306 M HN 0.138 nan 8.290 nan 0.000 0.430 307 L N -1.123 120.140 121.223 0.067 0.000 2.179 307 L HA -0.080 4.258 4.340 -0.004 0.000 0.208 307 L C 2.256 179.146 176.870 0.034 0.000 1.096 307 L CA 0.387 55.248 54.840 0.036 0.000 0.779 307 L CB -0.490 41.573 42.059 0.007 0.000 0.922 307 L HN 0.083 nan 8.230 nan 0.000 0.443 308 V N -0.505 119.437 119.914 0.047 0.000 2.548 308 V HA -0.188 3.929 4.120 -0.004 0.000 0.249 308 V C 2.428 178.533 176.094 0.019 0.000 1.055 308 V CA 1.464 63.788 62.300 0.039 0.000 1.065 308 V CB -0.004 31.855 31.823 0.060 0.000 0.681 308 V HN 0.410 nan 8.190 nan 0.000 0.462 309 V N 1.360 121.290 119.914 0.026 0.000 2.515 309 V HA -0.053 4.065 4.120 -0.004 0.000 0.250 309 V C 2.250 178.353 176.094 0.016 0.000 1.058 309 V CA 2.306 64.619 62.300 0.022 0.000 1.064 309 V CB -0.814 31.023 31.823 0.024 0.000 0.675 309 V HN 0.477 nan 8.190 nan 0.000 0.461 310 G N -0.549 108.256 108.800 0.009 0.000 2.625 310 G HA2 0.229 4.187 3.960 -0.004 0.000 0.214 310 G HA3 0.229 4.187 3.960 -0.004 0.000 0.214 310 G C 1.336 176.243 174.900 0.012 0.000 1.132 310 G CA 0.496 45.596 45.100 0.000 0.000 0.782 310 G HN 1.685 nan 8.290 nan 0.000 0.538 311 G N -0.464 108.349 108.800 0.022 0.000 2.159 311 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.227 311 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.227 311 G C 0.320 175.237 174.900 0.029 0.000 0.986 311 G CA -0.001 45.118 45.100 0.032 0.000 0.651 311 G HN 0.514 nan 8.290 nan 0.000 0.523 312 I N 1.803 122.387 120.570 0.022 0.000 2.269 312 I HA 0.215 4.383 4.170 -0.004 0.000 0.293 312 I C 0.786 176.919 176.117 0.026 0.000 1.106 312 I CA -0.724 60.588 61.300 0.020 0.000 1.248 312 I CB 0.782 38.791 38.000 0.016 0.000 1.444 312 I HN -0.124 nan 8.210 nan 0.000 0.497 313 D N 4.947 125.355 120.400 0.014 0.000 2.178 313 D HA -0.055 4.582 4.640 -0.004 0.000 0.201 313 D C 0.644 176.925 176.300 -0.032 0.000 0.980 313 D CA 1.432 55.434 54.000 0.003 0.000 0.842 313 D CB 0.227 41.042 40.800 0.025 0.000 0.948 313 D HN 0.482 nan 8.370 nan 0.000 0.472 314 R N 0.225 120.670 120.500 -0.091 0.000 2.473 314 R HA 0.440 4.777 4.340 -0.004 0.000 0.303 314 R C -0.895 175.495 176.300 0.149 0.000 1.002 314 R CA -0.503 55.465 56.100 -0.220 0.000 0.884 314 R CB 2.473 32.157 30.300 -1.028 0.000 1.173 314 R HN -0.147 nan 8.270 nan 0.000 0.464 315 V N 0.275 120.462 119.914 0.455 0.000 2.769 315 V HA 0.781 4.898 4.120 -0.004 0.000 0.312 315 V C -0.951 175.577 176.094 0.722 0.000 1.061 315 V CA -1.059 61.496 62.300 0.425 0.000 0.931 315 V CB 1.511 33.400 31.823 0.109 0.000 1.010 315 V HN 0.748 nan 8.190 nan 0.000 0.433 316 Y N -0.033 120.491 120.300 0.373 0.000 2.615 316 Y HA 0.888 5.435 4.550 -0.004 0.000 0.341 316 Y C -0.908 175.197 175.900 0.341 0.000 1.089 316 Y CA -1.258 57.095 58.100 0.422 0.000 1.049 316 Y CB 2.032 40.654 38.460 0.270 0.000 1.296 316 Y HN 0.888 nan 8.280 nan 0.000 0.470 317 E N 2.574 123.031 120.200 0.428 0.000 2.291 317 E HA 0.523 4.870 4.350 -0.004 0.000 0.276 317 E C -1.962 174.801 176.600 0.273 0.000 0.896 317 E CA -0.683 55.850 56.400 0.222 0.000 0.774 317 E CB 1.640 31.558 29.700 0.364 0.000 1.227 317 E HN 0.773 nan 8.360 nan 0.000 0.413 318 I N 4.114 124.799 120.570 0.193 0.000 2.330 318 I HA 0.615 4.782 4.170 -0.004 0.000 0.286 318 I C 0.415 176.584 176.117 0.087 0.000 1.025 318 I CA -0.440 60.966 61.300 0.177 0.000 1.197 318 I CB 1.289 39.415 38.000 0.209 0.000 1.358 318 I HN 0.560 nan 8.210 nan 0.000 0.467 319 G N 4.601 113.426 108.800 0.042 0.000 2.663 319 G HA2 0.582 4.540 3.960 -0.004 0.000 0.299 319 G HA3 0.582 4.540 3.960 -0.004 0.000 0.299 319 G C -1.560 173.268 174.900 -0.121 0.000 1.372 319 G CA -0.890 44.201 45.100 -0.014 0.000 0.781 319 G HN 0.374 nan 8.290 nan 0.000 0.491 320 R N 0.460 120.848 120.500 -0.185 0.000 2.308 320 R HA 0.503 4.841 4.340 -0.004 0.000 0.305 320 R C -0.138 175.732 176.300 -0.716 0.000 1.053 320 R CA -0.219 55.603 56.100 -0.463 0.000 0.957 320 R CB 0.736 30.765 30.300 -0.453 0.000 1.022 320 R HN 0.432 nan 8.270 nan 0.000 0.461 321 Q N 3.274 122.455 119.800 -1.031 0.000 2.297 321 Q HA 0.432 4.770 4.340 -0.004 0.000 0.268 321 Q C -0.951 174.344 176.000 -1.176 0.000 1.045 321 Q CA -0.484 54.729 55.803 -0.984 0.000 0.861 321 Q CB 1.703 29.843 28.738 -0.997 0.000 1.344 321 Q HN 0.444 nan 8.270 nan 0.000 0.452 322 F N 0.398 120.283 119.950 -0.108 0.000 2.539 322 F HA 0.529 5.053 4.527 -0.004 0.000 0.318 322 F C 0.150 176.157 175.800 0.344 0.000 1.135 322 F CA -0.695 57.419 58.000 0.191 0.000 0.915 322 F CB 1.873 41.032 39.000 0.264 0.000 1.176 322 F HN 0.126 nan 8.300 nan 0.000 0.440 323 R N 1.354 122.206 120.500 0.587 0.000 2.532 323 R HA 0.263 4.600 4.340 -0.004 0.000 0.297 323 R C -0.812 175.510 176.300 0.036 0.000 0.984 323 R CA -0.970 55.316 56.100 0.311 0.000 0.884 323 R CB 1.765 32.267 30.300 0.337 0.000 1.182 323 R HN 0.411 nan 8.270 nan 0.000 0.442 324 N N 3.977 122.382 118.700 -0.492 0.000 3.050 324 N HA -0.017 4.721 4.740 -0.004 0.000 0.289 324 N C -0.849 174.513 175.510 -0.247 0.000 1.209 324 N CA 0.188 52.744 53.050 -0.824 0.000 1.154 324 N CB 0.177 38.050 38.487 -1.023 0.000 1.444 324 N HN 0.687 nan 8.380 nan 0.000 0.529 325 E N -0.838 119.320 120.200 -0.070 0.000 2.442 325 E HA 0.594 4.941 4.350 -0.004 0.000 0.271 325 E C -0.306 176.310 176.600 0.028 0.000 1.002 325 E CA -1.391 55.000 56.400 -0.016 0.000 0.864 325 E CB 0.143 29.842 29.700 -0.002 0.000 1.573 325 E HN 0.096 nan 8.360 nan 0.000 0.456 326 G N 0.374 109.170 108.800 -0.006 0.000 2.476 326 G HA2 0.490 4.448 3.960 -0.004 0.000 0.269 326 G HA3 0.490 4.448 3.960 -0.004 0.000 0.269 326 G C -0.358 174.555 174.900 0.023 0.000 1.195 326 G CA -0.781 44.323 45.100 0.006 0.000 0.843 326 G HN 0.364 nan 8.290 nan 0.000 0.545 327 I N 1.478 122.081 120.570 0.055 0.000 2.396 327 I HA 0.410 4.577 4.170 -0.004 0.000 0.292 327 I C -0.115 176.038 176.117 0.060 0.000 0.999 327 I CA -0.273 61.076 61.300 0.080 0.000 1.310 327 I CB 1.765 39.817 38.000 0.088 0.000 1.404 327 I HN 0.767 nan 8.210 nan 0.000 0.496 328 D N 3.830 124.284 120.400 0.091 0.000 3.103 328 D HA 0.181 4.818 4.640 -0.004 0.000 0.337 328 D C 0.393 176.754 176.300 0.101 0.000 1.356 328 D CA -0.704 53.347 54.000 0.085 0.000 0.951 328 D CB 0.372 41.210 40.800 0.063 0.000 1.438 328 D HN 0.245 nan 8.370 nan 0.000 0.562 329 L N -0.666 120.613 121.223 0.093 0.000 2.187 329 L HA -0.040 4.297 4.340 -0.004 0.000 0.213 329 L C 1.548 178.445 176.870 0.046 0.000 1.100 329 L CA 2.114 56.995 54.840 0.067 0.000 0.765 329 L CB -0.738 41.363 42.059 0.069 0.000 0.904 329 L HN 0.756 nan 8.230 nan 0.000 0.437 330 T N -6.004 108.592 114.554 0.070 0.000 3.111 330 T HA 0.180 4.528 4.350 -0.004 0.000 0.284 330 T C 0.014 174.534 174.700 -0.300 0.000 0.983 330 T CA -0.447 61.595 62.100 -0.097 0.000 0.900 330 T CB -0.023 68.755 68.868 -0.150 0.000 1.132 330 T HN 0.157 nan 8.240 nan 0.000 0.531 331 H N 1.129 120.165 119.070 -0.056 0.000 2.744 331 H HA 0.713 5.266 4.556 -0.005 0.000 0.339 331 H C -0.871 174.452 175.328 -0.009 0.000 1.004 331 H CA -0.632 55.372 56.048 -0.073 0.000 1.257 331 H CB 1.371 31.100 29.762 -0.055 0.000 1.552 331 H HN 0.175 nan 8.280 nan 0.000 0.522 332 N N 2.438 121.205 118.700 0.111 0.000 2.319 332 N HA 0.325 5.062 4.740 -0.004 0.000 0.305 332 N C -2.009 173.672 175.510 0.285 0.000 1.103 332 N CA -2.264 50.888 53.050 0.170 0.000 0.815 332 N CB 2.011 40.581 38.487 0.138 0.000 1.288 332 N HN 0.218 nan 8.380 nan 0.000 0.493 333 P HA -0.003 nan 4.420 nan 0.000 0.229 333 P C -1.028 176.545 177.300 0.455 0.000 1.160 333 P CA 0.894 64.250 63.100 0.427 0.000 0.777 333 P CB -0.003 31.979 31.700 0.471 0.000 0.814 334 E N 0.449 120.823 120.200 0.291 0.000 2.234 334 E HA 0.564 4.912 4.350 -0.004 0.000 0.266 334 E C -0.810 175.848 176.600 0.096 0.000 0.877 334 E CA -1.074 55.345 56.400 0.030 0.000 0.758 334 E CB 1.626 31.312 29.700 -0.024 0.000 1.170 334 E HN 0.035 nan 8.360 nan 0.000 0.415 335 F N -1.226 118.630 119.950 -0.157 0.000 2.685 335 F HA 0.675 5.200 4.527 -0.004 0.000 0.315 335 F C -1.109 174.612 175.800 -0.131 0.000 1.126 335 F CA -1.078 56.861 58.000 -0.103 0.000 0.950 335 F CB 1.655 40.614 39.000 -0.069 0.000 1.360 335 F HN 0.205 nan 8.300 nan 0.000 0.469 336 T N 1.019 115.628 114.554 0.092 0.000 2.797 336 T HA 0.652 5.000 4.350 -0.004 0.000 0.279 336 T C -0.425 174.323 174.700 0.080 0.000 0.991 336 T CA -0.470 61.624 62.100 -0.011 0.000 0.979 336 T CB 1.410 70.290 68.868 0.022 0.000 0.943 336 T HN 0.933 nan 8.240 nan 0.000 0.444 337 T N -1.225 113.336 114.554 0.012 0.000 2.916 337 T HA 0.565 4.913 4.350 -0.004 0.000 0.292 337 T C -0.507 174.236 174.700 0.071 0.000 1.055 337 T CA -0.901 61.225 62.100 0.043 0.000 1.009 337 T CB 1.331 70.213 68.868 0.024 0.000 1.118 337 T HN 0.701 nan 8.240 nan 0.000 0.497 338 C N 2.394 121.758 119.300 0.107 0.000 2.281 338 C HA 0.602 5.060 4.460 -0.004 0.000 0.323 338 C C -0.201 174.940 174.990 0.252 0.000 1.270 338 C CA -0.333 58.841 59.018 0.259 0.000 1.559 338 C CB -0.919 27.062 27.740 0.401 0.000 2.239 338 C HN 0.914 nan 8.230 nan 0.000 0.488 339 E N 4.660 125.017 120.200 0.262 0.000 2.191 339 E HA 0.607 4.954 4.350 -0.004 0.000 0.274 339 E C -1.020 175.858 176.600 0.464 0.000 0.948 339 E CA -0.302 56.214 56.400 0.193 0.000 0.802 339 E CB 2.063 31.778 29.700 0.024 0.000 1.137 339 E HN 0.730 nan 8.360 nan 0.000 0.397 340 F N 0.065 120.170 119.950 0.258 0.000 2.578 340 F HA 0.578 5.103 4.527 -0.003 0.000 0.311 340 F C -1.723 174.078 175.800 0.001 0.000 1.094 340 F CA -1.099 57.076 58.000 0.292 0.000 0.923 340 F CB 1.082 40.075 39.000 -0.012 0.000 1.230 340 F HN 0.240 nan 8.300 nan 0.000 0.450 341 Y N 3.862 124.600 120.300 0.729 0.000 2.393 341 Y HA 0.583 5.130 4.550 -0.005 0.000 0.341 341 Y C -0.316 175.942 175.900 0.597 0.000 0.988 341 Y CA -1.245 57.166 58.100 0.518 0.000 1.078 341 Y CB 2.259 40.924 38.460 0.341 0.000 1.203 341 Y HN 0.794 nan 8.280 nan 0.000 0.453 342 M N 3.321 123.243 119.600 0.536 0.000 2.053 342 M HA 0.705 5.183 4.480 -0.004 0.000 0.297 342 M C -0.828 175.572 176.300 0.167 0.000 0.921 342 M CA -0.708 54.799 55.300 0.346 0.000 0.918 342 M CB 0.684 33.565 32.600 0.469 0.000 1.499 342 M HN 0.848 nan 8.290 nan 0.000 0.422 343 A N 3.690 126.534 122.820 0.039 0.000 2.531 343 A HA 0.256 4.573 4.320 -0.004 0.000 0.236 343 A C -0.229 177.298 177.584 -0.095 0.000 1.062 343 A CA 0.438 52.354 52.037 -0.202 0.000 0.760 343 A CB -0.354 18.391 19.000 -0.424 0.000 0.995 343 A HN 1.041 nan 8.150 nan 0.000 0.501 344 Y N -1.995 118.349 120.300 0.072 0.000 4.907 344 Y HA -0.220 4.327 4.550 -0.004 0.000 0.246 344 Y C 0.874 176.813 175.900 0.065 0.000 0.968 344 Y CA 0.624 58.756 58.100 0.053 0.000 1.961 344 Y CB -2.192 36.286 38.460 0.031 0.000 1.487 344 Y HN 1.159 nan 8.280 nan 0.000 0.575 345 A N 0.819 123.740 122.820 0.168 0.000 2.306 345 A HA 0.675 4.993 4.320 -0.004 0.000 0.330 345 A C 0.233 177.904 177.584 0.144 0.000 1.146 345 A CA 0.184 52.320 52.037 0.165 0.000 0.827 345 A CB 0.865 19.983 19.000 0.197 0.000 1.178 345 A HN 0.284 nan 8.150 nan 0.000 0.490 346 D N -1.122 119.372 120.400 0.156 0.000 2.553 346 D HA 0.270 4.907 4.640 -0.004 0.000 0.249 346 D C 0.451 176.897 176.300 0.242 0.000 1.062 346 D CA -0.380 53.722 54.000 0.170 0.000 1.085 346 D CB 0.031 40.924 40.800 0.156 0.000 1.350 346 D HN 0.506 nan 8.370 nan 0.000 0.575 347 Y N -0.820 119.473 120.300 -0.011 0.000 2.509 347 Y HA 0.067 4.613 4.550 -0.006 0.000 0.293 347 Y C 1.731 177.667 175.900 0.060 0.000 1.133 347 Y CA 1.225 59.365 58.100 0.067 0.000 1.283 347 Y CB -1.328 37.163 38.460 0.053 0.000 1.001 347 Y HN 0.498 nan 8.280 nan 0.000 0.555 348 H N 0.378 119.316 119.070 -0.220 0.000 2.357 348 H HA -0.111 4.442 4.556 -0.005 0.000 0.301 348 H C 1.550 176.787 175.328 -0.151 0.000 1.082 348 H CA 1.270 57.118 56.048 -0.334 0.000 1.342 348 H CB 0.111 29.727 29.762 -0.244 0.000 1.389 348 H HN 0.331 nan 8.280 nan 0.000 0.511 349 D N 0.506 120.968 120.400 0.103 0.000 2.117 349 D HA -0.128 4.510 4.640 -0.004 0.000 0.197 349 D C 1.959 178.319 176.300 0.100 0.000 0.987 349 D CA 0.769 54.824 54.000 0.093 0.000 0.829 349 D CB -0.156 40.721 40.800 0.127 0.000 0.961 349 D HN 0.204 nan 8.370 nan 0.000 0.460 350 L N 0.361 121.686 121.223 0.169 0.000 2.141 350 L HA -0.023 4.315 4.340 -0.004 0.000 0.209 350 L C 2.496 179.471 176.870 0.175 0.000 1.094 350 L CA 0.983 55.982 54.840 0.264 0.000 0.763 350 L CB -0.546 41.752 42.059 0.398 0.000 0.908 350 L HN 0.018 nan 8.230 nan 0.000 0.437 351 M N -1.158 118.327 119.600 -0.192 0.000 2.108 351 M HA -0.265 4.213 4.480 -0.004 0.000 0.261 351 M C 2.240 178.380 176.300 -0.267 0.000 1.066 351 M CA 1.788 56.625 55.300 -0.771 0.000 1.107 351 M CB -0.308 31.572 32.600 -1.200 0.000 1.356 351 M HN 0.263 nan 8.290 nan 0.000 0.406 352 E N 0.818 120.932 120.200 -0.143 0.000 2.072 352 E HA -0.166 4.181 4.350 -0.004 0.000 0.191 352 E C 1.802 178.402 176.600 0.001 0.000 0.985 352 E CA 1.091 57.450 56.400 -0.069 0.000 0.801 352 E CB -0.031 29.642 29.700 -0.045 0.000 0.750 352 E HN 0.490 nan 8.360 nan 0.000 0.452 353 I N 0.632 121.232 120.570 0.050 0.000 2.286 353 I HA -0.241 3.927 4.170 -0.004 0.000 0.248 353 I C 2.357 178.489 176.117 0.025 0.000 1.115 353 I CA 1.254 62.604 61.300 0.084 0.000 1.392 353 I CB -0.301 37.753 38.000 0.091 0.000 1.065 353 I HN 0.150 nan 8.210 nan 0.000 0.418 354 T N 0.066 114.690 114.554 0.116 0.000 2.708 354 T HA -0.188 4.160 4.350 -0.004 0.000 0.266 354 T C 1.764 176.593 174.700 0.216 0.000 1.037 354 T CA 1.402 63.676 62.100 0.290 0.000 1.146 354 T CB -0.259 69.021 68.868 0.687 0.000 0.865 354 T HN 0.389 nan 8.240 nan 0.000 0.435 355 E N 0.701 120.918 120.200 0.028 0.000 2.070 355 E HA -0.163 4.185 4.350 -0.004 0.000 0.197 355 E C 2.438 178.973 176.600 -0.108 0.000 1.004 355 E CA 0.909 57.061 56.400 -0.413 0.000 0.805 355 E CB -0.050 29.314 29.700 -0.561 0.000 0.744 355 E HN 0.190 nan 8.360 nan 0.000 0.451 356 K N 0.627 121.022 120.400 -0.008 0.000 2.002 356 K HA -0.157 4.160 4.320 -0.004 0.000 0.209 356 K C 2.155 178.818 176.600 0.106 0.000 1.048 356 K CA 1.197 57.548 56.287 0.107 0.000 0.930 356 K CB -0.262 32.363 32.500 0.208 0.000 0.714 356 K HN 0.177 nan 8.250 nan 0.000 0.438 357 M N 0.516 120.032 119.600 -0.140 0.000 2.064 357 M HA -0.174 4.304 4.480 -0.004 0.000 0.260 357 M C 2.073 178.362 176.300 -0.018 0.000 1.073 357 M CA 1.504 56.546 55.300 -0.430 0.000 1.124 357 M CB -0.023 32.056 32.600 -0.868 0.000 1.326 357 M HN -0.092 nan 8.290 nan 0.000 0.410 358 V N 0.571 120.570 119.914 0.141 0.000 2.343 358 V HA -0.251 3.866 4.120 -0.004 0.000 0.247 358 V C 2.598 178.852 176.094 0.268 0.000 1.051 358 V CA 2.102 64.562 62.300 0.268 0.000 1.036 358 V CB -1.140 30.989 31.823 0.509 0.000 0.654 358 V HN 0.730 nan 8.190 nan 0.000 0.451 359 S N 0.989 116.927 115.700 0.396 0.000 2.368 359 S HA -0.080 4.387 4.470 -0.004 0.000 0.224 359 S C 2.101 176.911 174.600 0.349 0.000 1.029 359 S CA 1.370 59.862 58.200 0.486 0.000 0.988 359 S CB -0.897 62.602 63.200 0.499 0.000 0.838 359 S HN 0.530 nan 8.310 nan 0.000 0.462 360 G N 1.289 110.239 108.800 0.251 0.000 2.422 360 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.218 360 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.218 360 G C 1.435 176.263 174.900 -0.120 0.000 1.140 360 G CA 0.836 46.048 45.100 0.187 0.000 0.775 360 G HN 0.511 nan 8.290 nan 0.000 0.545 361 M N 0.353 119.728 119.600 -0.375 0.000 2.132 361 M HA -0.029 4.449 4.480 -0.004 0.000 0.263 361 M C 2.483 178.516 176.300 -0.446 0.000 1.065 361 M CA 1.214 55.996 55.300 -0.863 0.000 1.122 361 M CB -0.069 32.193 32.600 -0.564 0.000 1.365 361 M HN 0.100 nan 8.290 nan 0.000 0.411 362 V N 0.868 120.610 119.914 -0.287 0.000 2.295 362 V HA -0.291 3.826 4.120 -0.004 0.000 0.246 362 V C 2.408 178.356 176.094 -0.244 0.000 1.049 362 V CA 2.016 64.145 62.300 -0.285 0.000 1.024 362 V CB -0.883 30.702 31.823 -0.396 0.000 0.648 362 V HN 0.509 nan 8.190 nan 0.000 0.447 363 K N -0.570 119.662 120.400 -0.279 0.000 2.032 363 K HA -0.280 4.038 4.320 -0.004 0.000 0.209 363 K C 2.281 178.771 176.600 -0.182 0.000 1.048 363 K CA 2.189 58.270 56.287 -0.344 0.000 0.927 363 K CB -0.300 31.857 32.500 -0.572 0.000 0.712 363 K HN 0.601 nan 8.250 nan 0.000 0.441 364 H N 0.474 119.410 119.070 -0.224 0.000 2.319 364 H HA -0.077 4.477 4.556 -0.004 0.000 0.299 364 H C 1.813 177.065 175.328 -0.127 0.000 1.092 364 H CA 2.255 58.221 56.048 -0.137 0.000 1.302 364 H CB -0.036 29.657 29.762 -0.116 0.000 1.373 364 H HN 0.189 nan 8.280 nan 0.000 0.497 365 I N -1.346 119.108 120.570 -0.194 0.000 2.716 365 I HA -0.114 4.054 4.170 -0.004 0.000 0.259 365 I C 1.792 177.809 176.117 -0.167 0.000 1.172 365 I CA 1.183 62.368 61.300 -0.192 0.000 1.478 365 I CB 0.144 38.056 38.000 -0.146 0.000 1.104 365 I HN 0.251 nan 8.210 nan 0.000 0.439 366 T N -1.081 113.378 114.554 -0.160 0.000 3.018 366 T HA 0.241 4.589 4.350 -0.004 0.000 0.246 366 T C 1.410 176.047 174.700 -0.104 0.000 1.026 366 T CA 0.893 62.923 62.100 -0.117 0.000 1.081 366 T CB 0.765 69.568 68.868 -0.109 0.000 0.970 366 T HN 0.519 nan 8.240 nan 0.000 0.475 367 G N 1.520 110.241 108.800 -0.132 0.000 2.254 367 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.225 367 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.225 367 G C 0.345 175.174 174.900 -0.120 0.000 1.003 367 G CA 0.534 45.568 45.100 -0.110 0.000 0.622 367 G HN 1.165 nan 8.290 nan 0.000 0.507 368 S N -1.762 113.855 115.700 -0.139 0.000 2.688 368 S HA 0.658 5.126 4.470 -0.004 0.000 0.275 368 S C 0.257 174.751 174.600 -0.176 0.000 1.175 368 S CA -0.049 58.060 58.200 -0.151 0.000 0.818 368 S CB 0.682 63.876 63.200 -0.009 0.000 1.157 368 S HN 0.435 nan 8.310 nan 0.000 0.482 369 Y N 0.253 120.608 120.300 0.090 0.000 2.529 369 Y HA 0.387 4.935 4.550 -0.004 0.000 0.290 369 Y C 0.564 176.590 175.900 0.211 0.000 1.177 369 Y CA 0.057 58.249 58.100 0.153 0.000 1.305 369 Y CB 0.172 38.731 38.460 0.164 0.000 1.047 369 Y HN 0.321 nan 8.280 nan 0.000 0.522 370 K N 0.371 120.925 120.400 0.257 0.000 2.206 370 K HA 0.527 4.844 4.320 -0.004 0.000 0.264 370 K C -0.988 175.723 176.600 0.186 0.000 0.967 370 K CA -0.342 56.077 56.287 0.220 0.000 0.844 370 K CB 1.906 34.495 32.500 0.149 0.000 1.099 370 K HN -0.257 nan 8.250 nan 0.000 0.441 371 V N 1.358 121.409 119.914 0.230 0.000 2.962 371 V HA 0.486 4.603 4.120 -0.004 0.000 0.313 371 V C -0.359 175.849 176.094 0.190 0.000 1.099 371 V CA -0.993 61.429 62.300 0.204 0.000 0.971 371 V CB 2.401 34.385 31.823 0.269 0.000 1.028 371 V HN 0.751 nan 8.190 nan 0.000 0.430 372 T N 2.608 117.265 114.554 0.173 0.000 2.837 372 T HA 0.514 4.862 4.350 -0.004 0.000 0.285 372 T C -1.149 173.693 174.700 0.237 0.000 0.984 372 T CA -0.075 62.114 62.100 0.150 0.000 1.049 372 T CB 0.670 69.606 68.868 0.113 0.000 0.947 372 T HN 0.651 nan 8.240 nan 0.000 0.472 373 Y N 2.451 122.752 120.300 0.002 0.000 2.338 373 Y HA 0.421 4.968 4.550 -0.005 0.000 0.333 373 Y C -0.764 175.098 175.900 -0.064 0.000 0.968 373 Y CA -0.969 57.169 58.100 0.065 0.000 1.123 373 Y CB 0.880 39.400 38.460 0.100 0.000 1.165 373 Y HN 0.755 nan 8.280 nan 0.000 0.452 374 H N 7.901 126.865 119.070 -0.177 0.000 2.643 374 H HA 0.243 4.797 4.556 -0.004 0.000 0.259 374 H C -1.975 173.111 175.328 -0.405 0.000 1.298 374 H CA -2.213 53.667 56.048 -0.281 0.000 1.301 374 H CB 0.836 30.524 29.762 -0.122 0.000 1.422 374 H HN 0.556 nan 8.280 nan 0.000 0.521 375 P HA -0.129 nan 4.420 nan 0.000 0.222 375 P C 0.126 177.371 177.300 -0.092 0.000 1.147 375 P CA 1.147 64.004 63.100 -0.404 0.000 0.790 375 P CB 0.668 32.149 31.700 -0.364 0.000 0.780 376 D N -1.006 119.358 120.400 -0.060 0.000 2.479 376 D HA 0.295 4.933 4.640 -0.004 0.000 0.218 376 D C 1.157 177.456 176.300 -0.001 0.000 1.177 376 D CA 0.379 54.371 54.000 -0.013 0.000 0.830 376 D CB 1.019 41.813 40.800 -0.010 0.000 1.014 376 D HN 0.129 nan 8.370 nan 0.000 0.503 377 G N 1.931 110.738 108.800 0.011 0.000 2.685 377 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.387 377 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.387 377 G C -2.155 172.717 174.900 -0.047 0.000 1.324 377 G CA -0.720 44.370 45.100 -0.016 0.000 0.878 377 G HN -0.091 nan 8.290 nan 0.000 0.527 378 P HA 0.033 nan 4.420 nan 0.000 0.217 378 P C 1.148 178.384 177.300 -0.106 0.000 1.150 378 P CA 1.615 64.566 63.100 -0.247 0.000 0.832 378 P CB 0.100 31.667 31.700 -0.221 0.000 0.787 379 E N -0.336 119.828 120.200 -0.060 0.000 2.403 379 E HA 0.244 4.592 4.350 -0.004 0.000 0.188 379 E C 1.088 177.678 176.600 -0.016 0.000 1.056 379 E CA 0.118 56.496 56.400 -0.036 0.000 0.892 379 E CB -0.087 29.590 29.700 -0.038 0.000 1.049 379 E HN 0.197 nan 8.360 nan 0.000 0.465 380 G N 0.115 108.921 108.800 0.010 0.000 2.932 380 G HA2 0.299 4.257 3.960 -0.004 0.000 0.283 380 G HA3 0.299 4.257 3.960 -0.004 0.000 0.283 380 G C -0.384 174.491 174.900 -0.042 0.000 1.336 380 G CA -0.680 44.415 45.100 -0.009 0.000 1.056 380 G HN -0.066 nan 8.290 nan 0.000 0.522 381 Q N -0.736 118.985 119.800 -0.132 0.000 2.395 381 Q HA 0.400 4.737 4.340 -0.004 0.000 0.271 381 Q C -0.174 175.494 176.000 -0.554 0.000 1.026 381 Q CA 0.281 55.880 55.803 -0.339 0.000 0.900 381 Q CB 1.176 29.669 28.738 -0.408 0.000 1.266 381 Q HN 0.554 nan 8.270 nan 0.000 0.430 382 A N 3.627 126.013 122.820 -0.723 0.000 2.323 382 A HA 0.494 4.811 4.320 -0.004 0.000 0.305 382 A C -1.616 175.558 177.584 -0.684 0.000 1.275 382 A CA -0.530 51.016 52.037 -0.817 0.000 0.804 382 A CB 0.400 19.014 19.000 -0.644 0.000 1.152 382 A HN 0.617 nan 8.150 nan 0.000 0.487 383 Y N 1.219 121.384 120.300 -0.224 0.000 2.323 383 Y HA 0.307 4.856 4.550 -0.002 0.000 0.331 383 Y C 0.217 176.116 175.900 -0.003 0.000 1.092 383 Y CA -0.480 57.585 58.100 -0.057 0.000 1.150 383 Y CB 1.242 39.731 38.460 0.047 0.000 1.200 383 Y HN 0.555 nan 8.280 nan 0.000 0.472 384 D N 2.896 123.377 120.400 0.135 0.000 2.316 384 D HA 0.207 4.845 4.640 -0.004 0.000 0.245 384 D C -0.807 175.547 176.300 0.090 0.000 1.171 384 D CA 0.054 54.116 54.000 0.103 0.000 0.856 384 D CB 1.727 42.567 40.800 0.066 0.000 1.090 384 D HN 0.192 nan 8.370 nan 0.000 0.476 385 V N 3.104 123.065 119.914 0.079 0.000 2.350 385 V HA 0.067 4.185 4.120 -0.004 0.000 0.276 385 V C 0.168 176.221 176.094 -0.069 0.000 1.028 385 V CA -0.698 61.559 62.300 -0.072 0.000 0.860 385 V CB 1.641 33.380 31.823 -0.141 0.000 0.990 385 V HN 0.382 nan 8.190 nan 0.000 0.453 386 D N 3.559 123.858 120.400 -0.169 0.000 2.359 386 D HA 0.320 4.958 4.640 -0.004 0.000 0.230 386 D C 0.115 176.302 176.300 -0.189 0.000 1.118 386 D CA -0.282 53.684 54.000 -0.057 0.000 0.844 386 D CB 0.921 41.699 40.800 -0.037 0.000 1.059 386 D HN 0.395 nan 8.370 nan 0.000 0.493 387 F N 1.419 121.400 119.950 0.051 0.000 2.692 387 F HA 0.114 4.639 4.527 -0.003 0.000 0.303 387 F C 1.152 177.079 175.800 0.212 0.000 1.114 387 F CA -0.151 57.904 58.000 0.092 0.000 1.361 387 F CB 0.238 39.338 39.000 0.167 0.000 1.063 387 F HN 0.139 nan 8.300 nan 0.000 0.550 388 T N 4.401 119.025 114.554 0.117 0.000 2.829 388 T HA 0.070 4.417 4.350 -0.004 0.000 0.293 388 T C -2.087 172.617 174.700 0.007 0.000 0.970 388 T CA -0.975 61.014 62.100 -0.183 0.000 1.168 388 T CB 0.283 69.032 68.868 -0.198 0.000 0.911 388 T HN -0.058 nan 8.240 nan 0.000 0.535 389 P HA 0.303 nan 4.420 nan 0.000 0.274 389 P C -2.431 174.821 177.300 -0.080 0.000 1.237 389 P CA -1.485 61.549 63.100 -0.110 0.000 0.793 389 P CB -0.261 31.304 31.700 -0.225 0.000 0.977 390 P HA 0.319 nan 4.420 nan 0.000 0.279 390 P C -0.684 176.666 177.300 0.083 0.000 1.252 390 P CA -0.302 62.750 63.100 -0.080 0.000 0.811 390 P CB 0.422 32.098 31.700 -0.040 0.000 1.035 391 F N 0.135 120.076 119.950 -0.014 0.000 2.389 391 F HA 0.356 4.880 4.527 -0.005 0.000 0.337 391 F C 1.765 177.532 175.800 -0.055 0.000 1.112 391 F CA -1.089 56.825 58.000 -0.144 0.000 1.192 391 F CB -0.092 38.636 39.000 -0.452 0.000 1.185 391 F HN 0.312 nan 8.300 nan 0.000 0.552 392 R N 1.532 122.092 120.500 0.100 0.000 2.640 392 R HA 0.183 4.520 4.340 -0.004 0.000 0.270 392 R C -0.719 175.669 176.300 0.147 0.000 1.024 392 R CA 0.029 56.171 56.100 0.069 0.000 1.085 392 R CB 0.398 30.691 30.300 -0.013 0.000 0.963 392 R HN 0.654 nan 8.270 nan 0.000 0.426 393 R N 4.244 124.839 120.500 0.158 0.000 2.534 393 R HA 0.434 4.772 4.340 -0.004 0.000 0.301 393 R C -0.829 175.552 176.300 0.135 0.000 0.961 393 R CA -0.498 55.727 56.100 0.209 0.000 0.871 393 R CB 1.547 31.961 30.300 0.190 0.000 1.170 393 R HN 0.597 nan 8.270 nan 0.000 0.446 394 I N -1.017 119.640 120.570 0.145 0.000 2.608 394 I HA 0.572 4.739 4.170 -0.004 0.000 0.295 394 I C -0.752 175.437 176.117 0.119 0.000 1.049 394 I CA -1.218 60.141 61.300 0.097 0.000 1.063 394 I CB 2.313 40.345 38.000 0.053 0.000 1.248 394 I HN 0.267 nan 8.210 nan 0.000 0.424 395 N N 5.290 124.042 118.700 0.086 0.000 2.444 395 N HA 0.243 4.981 4.740 -0.004 0.000 0.271 395 N C 0.590 176.123 175.510 0.038 0.000 1.069 395 N CA -0.435 52.664 53.050 0.082 0.000 0.965 395 N CB 1.948 40.470 38.487 0.058 0.000 1.092 395 N HN 0.901 nan 8.380 nan 0.000 0.476 396 M N 2.429 122.042 119.600 0.021 0.000 2.082 396 M HA -0.203 4.275 4.480 -0.004 0.000 0.258 396 M C 0.988 177.274 176.300 -0.023 0.000 1.071 396 M CA 2.009 57.286 55.300 -0.039 0.000 1.103 396 M CB 0.066 32.579 32.600 -0.145 0.000 1.307 396 M HN 0.292 nan 8.290 nan 0.000 0.409 397 V N 0.439 120.338 119.914 -0.025 0.000 2.323 397 V HA -0.229 3.889 4.120 -0.004 0.000 0.244 397 V C 2.052 178.144 176.094 -0.003 0.000 1.041 397 V CA 2.068 64.365 62.300 -0.005 0.000 1.025 397 V CB -0.816 30.970 31.823 -0.061 0.000 0.656 397 V HN 0.527 nan 8.190 nan 0.000 0.451 398 E N -0.359 119.832 120.200 -0.016 0.000 2.110 398 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 398 E C 2.311 178.904 176.600 -0.013 0.000 0.988 398 E CA 1.170 57.562 56.400 -0.012 0.000 0.804 398 E CB -0.058 29.636 29.700 -0.010 0.000 0.745 398 E HN 0.510 nan 8.360 nan 0.000 0.458 399 E N 0.571 120.766 120.200 -0.009 0.000 2.152 399 E HA -0.107 4.240 4.350 -0.004 0.000 0.192 399 E C 2.103 178.689 176.600 -0.024 0.000 0.983 399 E CA 0.272 56.665 56.400 -0.012 0.000 0.818 399 E CB -0.106 29.591 29.700 -0.005 0.000 0.758 399 E HN 0.261 nan 8.360 nan 0.000 0.467 400 L N 1.148 122.358 121.223 -0.022 0.000 2.017 400 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 400 L C 1.907 178.720 176.870 -0.094 0.000 1.073 400 L CA 1.675 56.491 54.840 -0.041 0.000 0.745 400 L CB -0.280 41.776 42.059 -0.006 0.000 0.894 400 L HN 0.129 nan 8.230 nan 0.000 0.432 401 E N -0.342 119.823 120.200 -0.057 0.000 2.110 401 E HA -0.282 4.066 4.350 -0.004 0.000 0.193 401 E C 2.108 178.657 176.600 -0.085 0.000 0.988 401 E CA 1.200 57.559 56.400 -0.067 0.000 0.804 401 E CB -0.009 29.675 29.700 -0.027 0.000 0.745 401 E HN 0.393 nan 8.360 nan 0.000 0.458 402 K N 0.755 121.116 120.400 -0.065 0.000 2.057 402 K HA -0.099 4.219 4.320 -0.004 0.000 0.206 402 K C 2.149 178.699 176.600 -0.084 0.000 1.050 402 K CA 1.067 57.318 56.287 -0.059 0.000 0.935 402 K CB -0.071 32.408 32.500 -0.035 0.000 0.715 402 K HN 0.077 nan 8.250 nan 0.000 0.439 403 A N 1.144 123.902 122.820 -0.104 0.000 1.972 403 A HA -0.094 4.223 4.320 -0.004 0.000 0.219 403 A C 2.025 179.411 177.584 -0.330 0.000 1.169 403 A CA 1.144 53.097 52.037 -0.140 0.000 0.635 403 A CB -0.438 18.521 19.000 -0.067 0.000 0.810 403 A HN 0.314 nan 8.150 nan 0.000 0.446 404 L N -1.426 119.561 121.223 -0.393 0.000 2.240 404 L HA 0.118 4.456 4.340 -0.004 0.000 0.211 404 L C 1.774 178.512 176.870 -0.220 0.000 1.106 404 L CA 0.606 55.189 54.840 -0.428 0.000 0.793 404 L CB -0.471 41.370 42.059 -0.363 0.000 0.927 404 L HN 0.571 nan 8.230 nan 0.000 0.446 405 G N 1.293 110.004 108.800 -0.148 0.000 2.221 405 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.265 405 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.265 405 G C 0.052 174.905 174.900 -0.078 0.000 1.041 405 G CA 0.748 45.794 45.100 -0.091 0.000 0.807 405 G HN 0.453 nan 8.290 nan 0.000 0.502 406 M N -2.919 116.630 119.600 -0.086 0.000 2.578 406 M HA 0.819 5.296 4.480 -0.004 0.000 0.276 406 M C -0.757 175.514 176.300 -0.047 0.000 1.245 406 M CA -1.407 53.856 55.300 -0.061 0.000 0.871 406 M CB 1.430 33.992 32.600 -0.063 0.000 1.722 406 M HN -0.077 nan 8.290 nan 0.000 0.473 407 K N 1.674 122.057 120.400 -0.027 0.000 2.276 407 K HA 0.654 4.971 4.320 -0.004 0.000 0.283 407 K C -1.333 175.270 176.600 0.005 0.000 1.044 407 K CA -0.144 56.139 56.287 -0.006 0.000 0.944 407 K CB 0.572 33.072 32.500 -0.001 0.000 1.012 407 K HN 0.744 nan 8.250 nan 0.000 0.472 408 L N 5.379 126.626 121.223 0.040 0.000 2.431 408 L HA 0.472 4.809 4.340 -0.004 0.000 0.260 408 L C -1.765 175.177 176.870 0.121 0.000 1.098 408 L CA -2.403 52.480 54.840 0.072 0.000 0.800 408 L CB 0.726 42.879 42.059 0.156 0.000 1.210 408 L HN 0.575 nan 8.230 nan 0.000 0.465 409 P HA -0.008 nan 4.420 nan 0.000 0.269 409 P C -0.824 176.650 177.300 0.290 0.000 1.217 409 P CA -0.270 62.932 63.100 0.170 0.000 0.783 409 P CB 0.287 32.057 31.700 0.117 0.000 0.898 410 E N 0.559 120.852 120.200 0.155 0.000 2.481 410 E HA -0.056 4.291 4.350 -0.004 0.000 0.263 410 E C 1.280 177.925 176.600 0.076 0.000 0.992 410 E CA 0.663 57.112 56.400 0.082 0.000 0.938 410 E CB -0.028 29.697 29.700 0.042 0.000 0.933 410 E HN 0.527 nan 8.360 nan 0.000 0.453 411 T N -0.798 113.665 114.554 -0.151 0.000 2.977 411 T HA -0.194 4.154 4.350 -0.004 0.000 0.271 411 T C 1.074 175.670 174.700 -0.173 0.000 1.105 411 T CA 1.299 63.124 62.100 -0.458 0.000 1.116 411 T CB -0.171 68.383 68.868 -0.524 0.000 0.878 411 T HN 0.549 nan 8.240 nan 0.000 0.509 412 N N 1.246 119.923 118.700 -0.038 0.000 2.521 412 N HA 0.003 4.741 4.740 -0.004 0.000 0.188 412 N C 1.428 176.982 175.510 0.074 0.000 1.146 412 N CA 0.270 53.325 53.050 0.009 0.000 0.893 412 N CB -0.230 38.256 38.487 -0.001 0.000 0.975 412 N HN 0.438 nan 8.380 nan 0.000 0.451 413 L N -0.576 120.741 121.223 0.156 0.000 2.640 413 L HA 0.253 4.591 4.340 -0.004 0.000 0.230 413 L C 0.752 177.774 176.870 0.253 0.000 1.123 413 L CA -0.269 54.674 54.840 0.173 0.000 0.900 413 L CB -0.180 41.961 42.059 0.136 0.000 1.146 413 L HN -0.103 nan 8.230 nan 0.000 0.484 414 F N 0.809 120.756 119.950 -0.006 0.000 2.699 414 F HA -0.080 4.425 4.527 -0.036 0.000 0.298 414 F C 1.876 177.674 175.800 -0.003 0.000 1.154 414 F CA 0.741 58.739 58.000 -0.003 0.000 1.457 414 F CB -0.193 38.807 39.000 0.000 0.000 1.106 414 F HN 0.095 nan 8.300 nan 0.000 0.585 415 E N -1.154 119.131 120.200 0.142 0.000 2.481 415 E HA 0.031 4.378 4.350 -0.004 0.000 0.198 415 E C 0.921 177.537 176.600 0.027 0.000 1.027 415 E CA 0.052 56.492 56.400 0.067 0.000 0.900 415 E CB 0.103 29.835 29.700 0.054 0.000 0.993 415 E HN 0.183 nan 8.360 nan 0.000 0.482 416 T N -1.443 113.122 114.554 0.019 0.000 2.910 416 T HA 0.119 4.467 4.350 -0.004 0.000 0.293 416 T C 1.206 175.893 174.700 -0.022 0.000 1.015 416 T CA -0.600 61.500 62.100 -0.000 0.000 1.094 416 T CB 1.666 70.535 68.868 0.002 0.000 0.968 416 T HN -0.167 nan 8.240 nan 0.000 0.521 417 E N 0.908 121.096 120.200 -0.019 0.000 2.097 417 E HA -0.203 4.145 4.350 -0.004 0.000 0.196 417 E C 1.893 178.471 176.600 -0.037 0.000 1.000 417 E CA 1.539 57.923 56.400 -0.026 0.000 0.804 417 E CB -0.392 29.297 29.700 -0.019 0.000 0.740 417 E HN 0.736 nan 8.360 nan 0.000 0.454 418 E N -0.273 119.908 120.200 -0.032 0.000 2.038 418 E HA -0.161 4.186 4.350 -0.004 0.000 0.195 418 E C 2.141 178.703 176.600 -0.063 0.000 1.000 418 E CA 1.881 58.258 56.400 -0.038 0.000 0.803 418 E CB -0.696 28.988 29.700 -0.027 0.000 0.750 418 E HN 0.343 nan 8.360 nan 0.000 0.448 419 T N 0.912 115.417 114.554 -0.081 0.000 2.759 419 T HA -0.176 4.172 4.350 -0.004 0.000 0.269 419 T C 1.910 176.507 174.700 -0.172 0.000 1.042 419 T CA 1.325 63.332 62.100 -0.156 0.000 1.140 419 T CB -0.125 68.612 68.868 -0.219 0.000 0.864 419 T HN 0.152 nan 8.240 nan 0.000 0.455 420 R N 0.776 121.203 120.500 -0.121 0.000 2.081 420 R HA -0.090 4.248 4.340 -0.004 0.000 0.235 420 R C 2.445 178.696 176.300 -0.082 0.000 1.131 420 R CA 1.171 57.211 56.100 -0.101 0.000 0.960 420 R CB -0.076 30.186 30.300 -0.064 0.000 0.856 420 R HN 0.093 nan 8.270 nan 0.000 0.436 421 K N 0.864 121.224 120.400 -0.066 0.000 2.057 421 K HA -0.096 4.221 4.320 -0.004 0.000 0.207 421 K C 2.068 178.635 176.600 -0.057 0.000 1.049 421 K CA 1.212 57.469 56.287 -0.051 0.000 0.931 421 K CB -0.305 32.171 32.500 -0.040 0.000 0.714 421 K HN 0.265 nan 8.250 nan 0.000 0.440 422 I N 0.928 121.454 120.570 -0.073 0.000 2.163 422 I HA -0.322 3.845 4.170 -0.004 0.000 0.243 422 I C 2.263 178.330 176.117 -0.083 0.000 1.085 422 I CA 1.137 62.392 61.300 -0.076 0.000 1.347 422 I CB -0.265 37.681 38.000 -0.090 0.000 1.044 422 I HN 0.069 nan 8.210 nan 0.000 0.408 423 L N -0.028 121.129 121.223 -0.111 0.000 2.093 423 L HA -0.219 4.118 4.340 -0.004 0.000 0.208 423 L C 2.373 179.209 176.870 -0.055 0.000 1.085 423 L CA 1.131 55.912 54.840 -0.098 0.000 0.755 423 L CB -0.674 41.303 42.059 -0.137 0.000 0.904 423 L HN 0.299 nan 8.230 nan 0.000 0.435 424 D N 0.323 120.693 120.400 -0.051 0.000 2.123 424 D HA -0.218 4.420 4.640 -0.004 0.000 0.196 424 D C 1.633 177.920 176.300 -0.022 0.000 0.992 424 D CA 1.471 55.452 54.000 -0.031 0.000 0.833 424 D CB 0.087 40.868 40.800 -0.031 0.000 0.954 424 D HN 0.264 nan 8.370 nan 0.000 0.455 425 D N 0.048 120.432 120.400 -0.027 0.000 2.097 425 D HA -0.078 4.559 4.640 -0.004 0.000 0.197 425 D C 2.330 178.622 176.300 -0.014 0.000 0.984 425 D CA 0.372 54.360 54.000 -0.020 0.000 0.826 425 D CB -0.353 40.432 40.800 -0.025 0.000 0.973 425 D HN 0.348 nan 8.370 nan 0.000 0.460 426 I N 0.555 121.112 120.570 -0.021 0.000 2.194 426 I HA -0.325 3.843 4.170 -0.004 0.000 0.246 426 I C 2.441 178.570 176.117 0.021 0.000 1.093 426 I CA 0.749 62.041 61.300 -0.012 0.000 1.355 426 I CB -0.187 37.793 38.000 -0.033 0.000 1.046 426 I HN 0.084 nan 8.210 nan 0.000 0.413 427 C N -0.153 119.159 119.300 0.021 0.000 2.432 427 C HA -0.122 4.335 4.460 -0.004 0.000 0.277 427 C C 2.882 177.891 174.990 0.032 0.000 1.249 427 C CA 0.566 59.608 59.018 0.039 0.000 1.725 427 C CB -0.688 27.065 27.740 0.022 0.000 2.028 427 C HN 0.351 nan 8.230 nan 0.000 0.477 428 V N 1.600 121.523 119.914 0.015 0.000 2.231 428 V HA -0.282 3.835 4.120 -0.004 0.000 0.248 428 V C 2.743 178.848 176.094 0.018 0.000 1.054 428 V CA 2.466 64.772 62.300 0.011 0.000 1.015 428 V CB -1.432 30.393 31.823 0.003 0.000 0.638 428 V HN 0.609 nan 8.190 nan 0.000 0.444 429 A N -0.814 122.017 122.820 0.018 0.000 1.978 429 A HA -0.210 4.108 4.320 -0.004 0.000 0.220 429 A C 2.061 179.671 177.584 0.044 0.000 1.170 429 A CA 1.703 53.753 52.037 0.022 0.000 0.636 429 A CB -0.330 18.677 19.000 0.012 0.000 0.810 429 A HN 0.443 nan 8.150 nan 0.000 0.448 430 K N -1.397 119.047 120.400 0.073 0.000 2.404 430 K HA 0.401 4.719 4.320 -0.004 0.000 0.194 430 K C 0.697 177.348 176.600 0.086 0.000 1.023 430 K CA 0.621 56.987 56.287 0.133 0.000 1.094 430 K CB -0.265 32.400 32.500 0.275 0.000 0.841 430 K HN 0.893 nan 8.250 nan 0.000 0.523 431 A N 0.493 123.340 122.820 0.045 0.000 2.869 431 A HA -0.140 4.177 4.320 -0.004 0.000 0.280 431 A C 0.100 177.683 177.584 -0.001 0.000 1.458 431 A CA 0.608 52.654 52.037 0.015 0.000 0.776 431 A CB -2.233 16.770 19.000 0.005 0.000 1.028 431 A HN 0.010 nan 8.150 nan 0.000 0.547 432 V N 2.146 122.069 119.914 0.014 0.000 2.304 432 V HA 0.312 4.429 4.120 -0.004 0.000 0.269 432 V C 0.455 176.548 176.094 -0.001 0.000 1.036 432 V CA -0.681 61.618 62.300 -0.002 0.000 0.840 432 V CB 1.115 32.960 31.823 0.037 0.000 1.036 432 V HN 0.513 nan 8.190 nan 0.000 0.466 433 E N 2.206 122.399 120.200 -0.013 0.000 2.398 433 E HA 0.218 4.566 4.350 -0.004 0.000 0.263 433 E C -0.191 176.405 176.600 -0.007 0.000 1.046 433 E CA -0.056 56.338 56.400 -0.009 0.000 0.908 433 E CB 1.423 31.115 29.700 -0.013 0.000 0.963 433 E HN 0.675 nan 8.360 nan 0.000 0.431 434 C N 4.704 124.001 119.300 -0.005 0.000 2.789 434 C HA 0.366 4.824 4.460 -0.004 0.000 0.367 434 C C -2.656 172.331 174.990 -0.006 0.000 1.062 434 C CA -1.604 57.411 59.018 -0.004 0.000 1.297 434 C CB 0.190 27.929 27.740 -0.001 0.000 1.794 434 C HN 0.486 nan 8.230 nan 0.000 0.474 435 P HA 0.291 nan 4.420 nan 0.000 0.270 435 P C -2.463 174.833 177.300 -0.007 0.000 1.223 435 P CA -0.546 62.550 63.100 -0.008 0.000 0.785 435 P CB 0.172 31.866 31.700 -0.010 0.000 0.923 436 P HA 0.133 nan 4.420 nan 0.000 0.268 436 P C -2.426 174.870 177.300 -0.007 0.000 1.208 436 P CA -0.871 62.224 63.100 -0.007 0.000 0.777 436 P CB -0.984 30.712 31.700 -0.007 0.000 0.875 437 P HA 0.317 nan 4.420 nan 0.000 0.285 437 P C -0.176 177.120 177.300 -0.007 0.000 1.259 437 P CA -0.333 62.762 63.100 -0.008 0.000 0.794 437 P CB 0.663 32.357 31.700 -0.009 0.000 0.940 438 R N 1.081 121.575 120.500 -0.009 0.000 4.556 438 R HA 0.159 4.496 4.340 -0.004 0.000 0.197 438 R C 0.601 176.893 176.300 -0.013 0.000 1.791 438 R CA -0.075 56.019 56.100 -0.010 0.000 1.526 438 R CB -0.732 29.560 30.300 -0.012 0.000 1.410 438 R HN 0.574 nan 8.270 nan 0.000 0.826 439 T N -3.366 111.183 114.554 -0.009 0.000 2.849 439 T HA 0.082 4.429 4.350 -0.004 0.000 0.284 439 T C 1.510 176.202 174.700 -0.013 0.000 1.004 439 T CA -0.618 61.476 62.100 -0.010 0.000 1.021 439 T CB 1.655 70.522 68.868 -0.002 0.000 1.013 439 T HN 0.055 nan 8.240 nan 0.000 0.527 440 T N 1.597 116.140 114.554 -0.019 0.000 2.652 440 T HA -0.087 4.261 4.350 -0.004 0.000 0.267 440 T C 2.413 177.113 174.700 -0.001 0.000 1.039 440 T CA 1.626 63.705 62.100 -0.034 0.000 1.153 440 T CB -0.969 67.870 68.868 -0.049 0.000 0.863 440 T HN 0.814 nan 8.240 nan 0.000 0.428 441 A N 1.963 124.799 122.820 0.026 0.000 1.884 441 A HA -0.248 4.069 4.320 -0.004 0.000 0.219 441 A C 2.361 179.972 177.584 0.045 0.000 1.197 441 A CA 2.028 54.096 52.037 0.051 0.000 0.637 441 A CB -0.598 18.433 19.000 0.052 0.000 0.827 441 A HN 0.494 nan 8.150 nan 0.000 0.450 442 R N -0.790 119.727 120.500 0.029 0.000 2.090 442 R HA 0.051 4.388 4.340 -0.004 0.000 0.228 442 R C 2.124 178.436 176.300 0.021 0.000 1.110 442 R CA 1.270 57.386 56.100 0.027 0.000 0.973 442 R CB -0.472 29.838 30.300 0.017 0.000 0.869 442 R HN 0.521 nan 8.270 nan 0.000 0.440 443 L N 0.570 121.798 121.223 0.008 0.000 2.056 443 L HA -0.167 4.171 4.340 -0.004 0.000 0.207 443 L C 2.394 179.272 176.870 0.014 0.000 1.078 443 L CA 1.130 55.972 54.840 0.003 0.000 0.749 443 L CB -0.424 41.623 42.059 -0.019 0.000 0.901 443 L HN 0.170 nan 8.230 nan 0.000 0.433 444 L N -0.262 120.970 121.223 0.015 0.000 2.012 444 L HA -0.270 4.067 4.340 -0.004 0.000 0.210 444 L C 2.272 179.172 176.870 0.050 0.000 1.073 444 L CA 1.506 56.368 54.840 0.037 0.000 0.748 444 L CB -0.434 41.665 42.059 0.066 0.000 0.891 444 L HN 0.290 nan 8.230 nan 0.000 0.431 445 D N -0.389 120.043 120.400 0.054 0.000 2.117 445 D HA -0.183 4.455 4.640 -0.004 0.000 0.197 445 D C 2.149 178.475 176.300 0.044 0.000 0.987 445 D CA 1.071 55.108 54.000 0.061 0.000 0.829 445 D CB 0.196 41.041 40.800 0.076 0.000 0.961 445 D HN -0.048 nan 8.370 nan 0.000 0.460 446 K N -0.002 120.419 120.400 0.035 0.000 2.097 446 K HA -0.048 4.269 4.320 -0.004 0.000 0.206 446 K C 2.294 178.911 176.600 0.029 0.000 1.049 446 K CA 0.484 56.784 56.287 0.022 0.000 0.933 446 K CB -0.559 31.950 32.500 0.015 0.000 0.717 446 K HN 0.322 nan 8.250 nan 0.000 0.442 447 L N 0.333 121.597 121.223 0.069 0.000 2.109 447 L HA -0.124 4.213 4.340 -0.004 0.000 0.207 447 L C 2.319 179.286 176.870 0.161 0.000 1.086 447 L CA 0.582 55.519 54.840 0.161 0.000 0.760 447 L CB -0.364 41.789 42.059 0.157 0.000 0.910 447 L HN -0.133 nan 8.230 nan 0.000 0.437 448 V N 0.010 119.965 119.914 0.069 0.000 2.427 448 V HA -0.168 3.949 4.120 -0.004 0.000 0.248 448 V C 2.604 178.665 176.094 -0.055 0.000 1.051 448 V CA 1.870 64.176 62.300 0.011 0.000 1.048 448 V CB -1.126 30.677 31.823 -0.033 0.000 0.666 448 V HN 0.558 nan 8.190 nan 0.000 0.456 449 G N -0.216 108.554 108.800 -0.050 0.000 2.418 449 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.217 449 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.217 449 G C 1.519 176.345 174.900 -0.124 0.000 1.158 449 G CA 1.156 46.207 45.100 -0.082 0.000 0.771 449 G HN 0.568 nan 8.290 nan 0.000 0.545 450 E N -0.292 119.815 120.200 -0.155 0.000 2.072 450 E HA 0.041 4.388 4.350 -0.004 0.000 0.190 450 E C 1.853 178.171 176.600 -0.471 0.000 0.982 450 E CA 0.843 57.030 56.400 -0.355 0.000 0.803 450 E CB -0.285 29.113 29.700 -0.503 0.000 0.755 450 E HN 0.477 nan 8.360 nan 0.000 0.453 451 F N -0.883 119.027 119.950 -0.067 0.000 2.678 451 F HA 0.264 4.804 4.527 0.021 0.000 0.291 451 F C 1.585 177.330 175.800 -0.091 0.000 1.123 451 F CA 0.115 58.074 58.000 -0.067 0.000 1.395 451 F CB 0.487 39.456 39.000 -0.052 0.000 1.121 451 F HN -0.002 nan 8.300 nan 0.000 0.592 452 L N -1.269 119.958 121.223 0.007 0.000 2.588 452 L HA 0.130 4.468 4.340 -0.004 0.000 0.194 452 L C 1.997 178.742 176.870 -0.209 0.000 1.070 452 L CA 0.293 55.081 54.840 -0.085 0.000 0.852 452 L CB -0.544 41.453 42.059 -0.104 0.000 1.199 452 L HN -0.116 nan 8.230 nan 0.000 0.486 453 E N 0.680 120.683 120.200 -0.328 0.000 2.085 453 E HA -0.206 4.142 4.350 -0.004 0.000 0.194 453 E C 2.152 178.602 176.600 -0.251 0.000 0.994 453 E CA 1.351 57.444 56.400 -0.512 0.000 0.801 453 E CB -0.157 29.186 29.700 -0.596 0.000 0.743 453 E HN 0.164 nan 8.360 nan 0.000 0.453 454 V N 1.565 121.380 119.914 -0.165 0.000 2.546 454 V HA -0.236 3.881 4.120 -0.004 0.000 0.254 454 V C 2.553 178.583 176.094 -0.107 0.000 1.076 454 V CA 2.168 64.403 62.300 -0.109 0.000 1.087 454 V CB -0.759 30.999 31.823 -0.109 0.000 0.674 454 V HN 0.519 nan 8.190 nan 0.000 0.470 455 T N -4.122 110.360 114.554 -0.119 0.000 3.107 455 T HA 0.004 4.352 4.350 -0.004 0.000 0.249 455 T C 0.644 175.264 174.700 -0.133 0.000 1.096 455 T CA 0.038 62.071 62.100 -0.111 0.000 1.012 455 T CB -0.768 68.051 68.868 -0.083 0.000 0.977 455 T HN 0.425 nan 8.240 nan 0.000 0.527 456 C N 3.233 122.445 119.300 -0.146 0.000 2.145 456 C HA 0.477 4.934 4.460 -0.004 0.000 0.374 456 C C 1.569 176.438 174.990 -0.203 0.000 1.035 456 C CA -1.078 57.847 59.018 -0.155 0.000 1.431 456 C CB -1.791 25.887 27.740 -0.103 0.000 1.789 456 C HN 0.481 nan 8.230 nan 0.000 0.483 457 I N 1.470 121.889 120.570 -0.252 0.000 2.499 457 I HA 0.061 4.228 4.170 -0.004 0.000 0.243 457 I C 1.248 177.098 176.117 -0.445 0.000 1.085 457 I CA 0.840 61.938 61.300 -0.337 0.000 1.422 457 I CB -1.182 36.655 38.000 -0.271 0.000 1.165 457 I HN 0.492 nan 8.210 nan 0.000 0.440 458 N N 3.317 121.768 118.700 -0.415 0.000 2.453 458 N HA 0.115 4.852 4.740 -0.004 0.000 0.253 458 N C -2.348 172.755 175.510 -0.678 0.000 1.252 458 N CA -1.186 51.519 53.050 -0.575 0.000 0.917 458 N CB -0.292 37.942 38.487 -0.422 0.000 1.117 458 N HN 0.081 nan 8.380 nan 0.000 0.442 459 P HA -0.003 nan 4.420 nan 0.000 0.260 459 P C -0.726 176.106 177.300 -0.780 0.000 1.185 459 P CA 0.485 62.928 63.100 -1.095 0.000 0.763 459 P CB 0.091 30.587 31.700 -2.007 0.000 0.776 460 T N 4.327 118.589 114.554 -0.487 0.000 2.928 460 T HA 0.400 4.747 4.350 -0.004 0.000 0.296 460 T C -0.418 174.224 174.700 -0.098 0.000 1.000 460 T CA -0.236 61.718 62.100 -0.243 0.000 0.989 460 T CB 0.355 69.154 68.868 -0.115 0.000 1.005 460 T HN 0.007 nan 8.240 nan 0.000 0.442 461 F N 2.925 122.962 119.950 0.146 0.000 2.445 461 F HA 0.451 4.974 4.527 -0.006 0.000 0.359 461 F C 0.667 176.605 175.800 0.229 0.000 1.101 461 F CA -1.175 56.946 58.000 0.202 0.000 1.177 461 F CB 0.246 39.276 39.000 0.051 0.000 1.110 461 F HN 0.350 nan 8.300 nan 0.000 0.522 462 I N 3.864 124.748 120.570 0.524 0.000 2.331 462 I HA 0.303 4.470 4.170 -0.004 0.000 0.292 462 I C -0.555 175.873 176.117 0.518 0.000 0.998 462 I CA -0.178 61.354 61.300 0.387 0.000 1.267 462 I CB 0.842 39.012 38.000 0.284 0.000 1.386 462 I HN 0.541 nan 8.210 nan 0.000 0.476 463 C N 3.936 123.469 119.300 0.388 0.000 2.667 463 C HA 0.388 4.846 4.460 -0.004 0.000 0.323 463 C C -0.252 174.977 174.990 0.399 0.000 1.214 463 C CA -0.429 58.871 59.018 0.471 0.000 1.721 463 C CB 1.341 29.307 27.740 0.377 0.000 2.275 463 C HN 0.899 nan 8.230 nan 0.000 0.491 464 D N 0.973 121.665 120.400 0.487 0.000 2.716 464 D HA -0.128 4.510 4.640 -0.004 0.000 0.239 464 D C -0.305 176.143 176.300 0.247 0.000 1.125 464 D CA 0.930 55.127 54.000 0.328 0.000 0.681 464 D CB -1.642 39.289 40.800 0.219 0.000 1.070 464 D HN 0.722 nan 8.370 nan 0.000 0.432 465 H N -0.633 118.495 119.070 0.096 0.000 3.064 465 H HA 0.215 4.771 4.556 0.001 0.000 0.329 465 H C -1.790 173.547 175.328 0.015 0.000 1.020 465 H CA -0.723 55.363 56.048 0.065 0.000 1.402 465 H CB -0.216 29.591 29.762 0.074 0.000 1.379 465 H HN 0.059 nan 8.280 nan 0.000 0.594 466 P HA -0.092 nan 4.420 nan 0.000 0.266 466 P C 0.717 178.065 177.300 0.079 0.000 1.193 466 P CA 0.119 63.248 63.100 0.048 0.000 0.770 466 P CB 0.672 32.453 31.700 0.134 0.000 0.836 467 Q N 3.189 123.018 119.800 0.048 0.000 2.124 467 Q HA -0.162 4.175 4.340 -0.004 0.000 0.202 467 Q C 1.657 177.678 176.000 0.036 0.000 0.977 467 Q CA 1.558 57.380 55.803 0.032 0.000 0.850 467 Q CB -1.013 27.748 28.738 0.037 0.000 0.901 467 Q HN 0.498 nan 8.270 nan 0.000 0.429 468 I N -0.629 119.986 120.570 0.075 0.000 2.530 468 I HA -0.216 3.951 4.170 -0.004 0.000 0.257 468 I C 1.349 177.506 176.117 0.066 0.000 1.179 468 I CA 1.061 62.404 61.300 0.073 0.000 1.440 468 I CB 0.148 38.212 38.000 0.106 0.000 1.087 468 I HN 0.321 nan 8.210 nan 0.000 0.440 469 M N -0.944 118.707 119.600 0.086 0.000 2.495 469 M HA 0.120 4.597 4.480 -0.004 0.000 0.237 469 M C 0.170 176.498 176.300 0.045 0.000 1.131 469 M CA 0.246 55.600 55.300 0.090 0.000 1.032 469 M CB 0.421 33.115 32.600 0.156 0.000 1.513 469 M HN 0.016 nan 8.290 nan 0.000 0.488 470 S N 0.687 116.377 115.700 -0.017 0.000 2.359 470 S HA 0.233 4.701 4.470 -0.004 0.000 0.148 470 S C -1.983 172.506 174.600 -0.185 0.000 1.610 470 S CA -0.814 57.303 58.200 -0.137 0.000 1.274 470 S CB 0.486 63.569 63.200 -0.195 0.000 1.380 470 S HN 0.128 nan 8.310 nan 0.000 0.380 471 P HA 0.040 nan 4.420 nan 0.000 0.231 471 P C 0.443 177.603 177.300 -0.233 0.000 1.158 471 P CA 0.673 63.683 63.100 -0.150 0.000 0.763 471 P CB 0.083 31.727 31.700 -0.093 0.000 0.805 472 L N -2.341 118.709 121.223 -0.288 0.000 3.086 472 L HA 0.388 4.725 4.340 -0.004 0.000 0.274 472 L C 0.921 177.561 176.870 -0.383 0.000 1.184 472 L CA -0.355 54.337 54.840 -0.247 0.000 1.002 472 L CB 0.401 42.417 42.059 -0.072 0.000 1.383 472 L HN -0.197 nan 8.230 nan 0.000 0.582 473 A N 0.521 122.958 122.820 -0.638 0.000 2.303 473 A HA 0.478 4.796 4.320 -0.004 0.000 0.317 473 A C -0.184 177.235 177.584 -0.275 0.000 1.149 473 A CA -0.375 51.247 52.037 -0.691 0.000 0.822 473 A CB 0.817 19.241 19.000 -0.959 0.000 1.131 473 A HN 0.099 nan 8.150 nan 0.000 0.493 474 K N 1.451 121.713 120.400 -0.231 0.000 2.350 474 K HA 0.247 4.565 4.320 -0.004 0.000 0.279 474 K C -0.178 176.277 176.600 -0.242 0.000 1.027 474 K CA -0.285 55.838 56.287 -0.274 0.000 0.969 474 K CB 0.354 32.571 32.500 -0.472 0.000 0.954 474 K HN 0.718 nan 8.250 nan 0.000 0.474 475 W N 2.743 123.990 121.300 -0.088 0.000 2.253 475 W HA 0.009 4.665 4.660 -0.007 0.000 0.348 475 W C -0.099 176.399 176.519 -0.035 0.000 1.267 475 W CA -0.577 56.738 57.345 -0.050 0.000 1.298 475 W CB -0.084 29.360 29.460 -0.026 0.000 1.181 475 W HN 0.570 nan 8.180 nan 0.000 0.585 476 H N 2.883 121.982 119.070 0.049 0.000 2.683 476 H HA 0.142 4.699 4.556 0.001 0.000 0.339 476 H C 1.917 177.292 175.328 0.078 0.000 1.081 476 H CA 0.011 56.040 56.048 -0.031 0.000 1.432 476 H CB 1.032 30.797 29.762 0.005 0.000 1.462 476 H HN 0.629 nan 8.280 nan 0.000 0.557 477 R N 1.693 122.159 120.500 -0.057 0.000 2.235 477 R HA -0.062 4.275 4.340 -0.004 0.000 0.213 477 R C 0.734 177.184 176.300 0.250 0.000 1.059 477 R CA 1.458 57.615 56.100 0.096 0.000 0.997 477 R CB 0.113 30.396 30.300 -0.028 0.000 0.884 477 R HN 0.547 nan 8.270 nan 0.000 0.462 478 S N -0.828 115.132 115.700 0.433 0.000 2.593 478 S HA 0.242 4.710 4.470 -0.004 0.000 0.235 478 S C 0.188 174.899 174.600 0.185 0.000 1.059 478 S CA -0.594 57.780 58.200 0.290 0.000 0.953 478 S CB 0.501 63.849 63.200 0.246 0.000 0.897 478 S HN 0.065 nan 8.310 nan 0.000 0.507 479 K N 3.655 124.145 120.400 0.149 0.000 2.404 479 K HA 0.279 4.596 4.320 -0.004 0.000 0.257 479 K C -0.462 176.131 176.600 -0.012 0.000 1.026 479 K CA -0.230 55.999 56.287 -0.095 0.000 0.951 479 K CB 1.084 33.326 32.500 -0.431 0.000 1.203 479 K HN 0.517 nan 8.250 nan 0.000 0.446 480 E N 1.728 121.933 120.200 0.008 0.000 2.376 480 E HA 0.190 4.538 4.350 -0.004 0.000 0.266 480 E C 0.544 177.123 176.600 -0.035 0.000 1.009 480 E CA 0.235 56.644 56.400 0.016 0.000 0.902 480 E CB 0.575 30.278 29.700 0.005 0.000 0.972 480 E HN 0.667 nan 8.360 nan 0.000 0.439 481 G N 3.087 111.880 108.800 -0.011 0.000 2.232 481 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.226 481 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.226 481 G C 0.138 175.005 174.900 -0.055 0.000 0.996 481 G CA 0.093 45.165 45.100 -0.047 0.000 0.626 481 G HN 0.454 nan 8.290 nan 0.000 0.509 482 L N 0.995 122.196 121.223 -0.037 0.000 2.376 482 L HA 0.815 5.153 4.340 -0.004 0.000 0.267 482 L C 1.017 177.941 176.870 0.090 0.000 1.035 482 L CA -0.248 54.584 54.840 -0.013 0.000 0.800 482 L CB 1.689 43.688 42.059 -0.100 0.000 1.290 482 L HN 0.411 nan 8.230 nan 0.000 0.462 483 T N -3.518 111.084 114.554 0.079 0.000 2.907 483 T HA 0.365 4.713 4.350 -0.004 0.000 0.290 483 T C -0.607 174.041 174.700 -0.085 0.000 1.066 483 T CA -0.944 61.154 62.100 -0.003 0.000 1.012 483 T CB 1.677 70.489 68.868 -0.094 0.000 1.184 483 T HN 0.529 nan 8.240 nan 0.000 0.522 484 E N 1.068 121.026 120.200 -0.403 0.000 1.932 484 E HA 0.336 4.683 4.350 -0.004 0.000 0.259 484 E C -0.201 175.883 176.600 -0.859 0.000 1.099 484 E CA -0.341 55.397 56.400 -1.103 0.000 0.970 484 E CB 0.572 29.437 29.700 -1.392 0.000 1.143 484 E HN 0.392 nan 8.360 nan 0.000 0.441 485 R N 2.743 123.057 120.500 -0.310 0.000 2.744 485 R HA 0.531 4.868 4.340 -0.004 0.000 0.279 485 R C -1.420 175.070 176.300 0.318 0.000 0.977 485 R CA -0.643 55.443 56.100 -0.024 0.000 0.906 485 R CB 1.160 31.353 30.300 -0.179 0.000 1.197 485 R HN 0.281 nan 8.270 nan 0.000 0.463 486 F N -0.598 119.477 119.950 0.208 0.000 2.643 486 F HA 0.649 5.173 4.527 -0.006 0.000 0.314 486 F C -1.374 174.558 175.800 0.221 0.000 1.096 486 F CA -0.971 57.204 58.000 0.291 0.000 0.953 486 F CB 1.805 40.959 39.000 0.256 0.000 1.345 486 F HN 0.437 nan 8.300 nan 0.000 0.468 487 E N 1.568 122.170 120.200 0.670 0.000 2.292 487 E HA 0.491 4.839 4.350 -0.004 0.000 0.272 487 E C -1.957 174.982 176.600 0.564 0.000 0.881 487 E CA -1.117 55.549 56.400 0.443 0.000 0.754 487 E CB 3.041 32.974 29.700 0.389 0.000 1.201 487 E HN 0.719 nan 8.360 nan 0.000 0.425 488 L N 3.583 124.993 121.223 0.312 0.000 2.276 488 L HA 0.483 4.821 4.340 -0.004 0.000 0.286 488 L C -1.638 175.109 176.870 -0.205 0.000 1.061 488 L CA 0.090 55.026 54.840 0.160 0.000 0.807 488 L CB 0.100 42.270 42.059 0.185 0.000 1.177 488 L HN 0.385 nan 8.230 nan 0.000 0.429 489 F N 4.391 124.301 119.950 -0.067 0.000 2.469 489 F HA 0.710 5.237 4.527 -0.000 0.000 0.332 489 F C -0.289 175.342 175.800 -0.281 0.000 1.103 489 F CA -0.616 57.308 58.000 -0.125 0.000 0.979 489 F CB 2.134 41.081 39.000 -0.088 0.000 1.137 489 F HN 0.110 nan 8.300 nan 0.000 0.463 490 V N 4.259 124.061 119.914 -0.188 0.000 2.668 490 V HA 0.232 4.350 4.120 -0.004 0.000 0.304 490 V C -0.065 175.802 176.094 -0.377 0.000 1.071 490 V CA -1.357 60.679 62.300 -0.441 0.000 0.894 490 V CB 1.798 33.175 31.823 -0.743 0.000 1.008 490 V HN 0.822 nan 8.190 nan 0.000 0.425 491 M N 4.510 123.812 119.600 -0.495 0.000 2.302 491 M HA -0.252 4.225 4.480 -0.004 0.000 0.200 491 M C 0.751 176.881 176.300 -0.284 0.000 0.366 491 M CA 0.970 55.877 55.300 -0.655 0.000 0.440 491 M CB -1.437 30.611 32.600 -0.921 0.000 1.475 491 M HN 0.915 nan 8.290 nan 0.000 0.905 492 K N -3.474 116.847 120.400 -0.131 0.000 3.512 492 K HA -0.170 4.147 4.320 -0.004 0.000 0.309 492 K C -0.375 176.303 176.600 0.130 0.000 1.350 492 K CA 1.414 57.707 56.287 0.010 0.000 0.960 492 K CB -1.155 31.358 32.500 0.022 0.000 1.290 492 K HN 0.604 nan 8.250 nan 0.000 0.454 493 K N 1.430 121.900 120.400 0.117 0.000 2.316 493 K HA 0.272 4.589 4.320 -0.004 0.000 0.251 493 K C -0.544 176.023 176.600 -0.054 0.000 0.934 493 K CA -0.690 55.645 56.287 0.081 0.000 0.802 493 K CB 2.111 34.614 32.500 0.006 0.000 1.171 493 K HN 0.108 nan 8.250 nan 0.000 0.426 494 E N 3.448 123.493 120.200 -0.258 0.000 2.344 494 E HA 0.020 4.368 4.350 -0.004 0.000 0.270 494 E C 0.208 176.538 176.600 -0.449 0.000 1.021 494 E CA -0.102 55.791 56.400 -0.845 0.000 0.887 494 E CB 0.532 29.814 29.700 -0.697 0.000 0.997 494 E HN 0.428 nan 8.360 nan 0.000 0.429 495 I N 3.066 123.380 120.570 -0.426 0.000 3.443 495 I HA 0.083 4.250 4.170 -0.004 0.000 0.277 495 I C 0.618 176.585 176.117 -0.250 0.000 1.169 495 I CA 0.295 61.476 61.300 -0.198 0.000 1.419 495 I CB -0.413 37.576 38.000 -0.019 0.000 1.331 495 I HN 0.460 nan 8.210 nan 0.000 0.458 496 C N 1.163 120.298 119.300 -0.276 0.000 2.779 496 C HA 0.660 5.118 4.460 -0.004 0.000 0.314 496 C C -0.005 174.769 174.990 -0.361 0.000 1.231 496 C CA -0.704 58.075 59.018 -0.399 0.000 1.652 496 C CB 1.903 29.450 27.740 -0.322 0.000 2.198 496 C HN 0.435 nan 8.230 nan 0.000 0.483 497 N N 0.665 119.055 118.700 -0.516 0.000 2.500 497 N HA 0.700 5.437 4.740 -0.004 0.000 0.291 497 N C -1.170 173.931 175.510 -0.682 0.000 1.092 497 N CA 0.110 52.893 53.050 -0.444 0.000 0.890 497 N CB 1.616 39.930 38.487 -0.289 0.000 1.466 497 N HN 1.084 nan 8.380 nan 0.000 0.507 498 A N 2.397 124.727 122.820 -0.817 0.000 2.572 498 A HA 0.829 5.147 4.320 -0.004 0.000 0.295 498 A C -1.901 175.248 177.584 -0.724 0.000 1.072 498 A CA -0.612 50.848 52.037 -0.962 0.000 0.691 498 A CB 1.042 19.442 19.000 -1.001 0.000 1.291 498 A HN 0.715 nan 8.150 nan 0.000 0.404 499 Y N -2.251 117.844 120.300 -0.342 0.000 2.702 499 Y HA 0.630 5.178 4.550 -0.003 0.000 0.336 499 Y C -0.124 175.694 175.900 -0.138 0.000 1.203 499 Y CA -1.082 56.872 58.100 -0.242 0.000 1.072 499 Y CB 0.544 38.845 38.460 -0.265 0.000 1.327 499 Y HN 0.477 nan 8.280 nan 0.000 0.456 500 T N 2.850 117.430 114.554 0.044 0.000 2.853 500 T HA 0.101 4.449 4.350 -0.004 0.000 0.298 500 T C -0.275 174.481 174.700 0.093 0.000 0.978 500 T CA -0.428 61.679 62.100 0.012 0.000 1.152 500 T CB 0.228 69.005 68.868 -0.151 0.000 0.914 500 T HN 0.396 nan 8.240 nan 0.000 0.539 501 E N 1.863 122.148 120.200 0.143 0.000 2.373 501 E HA 0.127 4.475 4.350 -0.004 0.000 0.267 501 E C -0.065 176.571 176.600 0.060 0.000 1.032 501 E CA -0.698 55.829 56.400 0.211 0.000 0.889 501 E CB 0.882 30.734 29.700 0.253 0.000 0.984 501 E HN 0.382 nan 8.360 nan 0.000 0.425 502 L N 4.078 125.334 121.223 0.056 0.000 2.361 502 L HA 0.070 4.407 4.340 -0.004 0.000 0.278 502 L C 0.645 177.559 176.870 0.074 0.000 1.113 502 L CA 0.164 55.020 54.840 0.026 0.000 0.849 502 L CB 0.015 42.090 42.059 0.026 0.000 1.155 502 L HN 0.408 nan 8.230 nan 0.000 0.452 503 N N 1.470 120.200 118.700 0.051 0.000 2.159 503 N HA 0.059 4.796 4.740 -0.004 0.000 0.217 503 N C -0.281 175.262 175.510 0.055 0.000 1.223 503 N CA -0.332 52.743 53.050 0.042 0.000 0.896 503 N CB -0.168 38.331 38.487 0.020 0.000 1.064 503 N HN 0.571 nan 8.380 nan 0.000 0.518 504 D N 2.844 123.322 120.400 0.129 0.000 2.338 504 D HA 0.142 4.779 4.640 -0.004 0.000 0.255 504 D C -1.364 174.972 176.300 0.060 0.000 1.237 504 D CA -1.713 52.366 54.000 0.131 0.000 0.883 504 D CB 1.805 42.754 40.800 0.248 0.000 1.087 504 D HN 0.051 nan 8.370 nan 0.000 0.485 505 P HA -0.147 nan 4.420 nan 0.000 0.218 505 P C 1.659 178.965 177.300 0.010 0.000 1.149 505 P CA 0.851 63.943 63.100 -0.013 0.000 0.817 505 P CB 0.257 31.937 31.700 -0.034 0.000 0.785 506 M N -0.526 119.079 119.600 0.008 0.000 2.123 506 M HA -0.053 4.424 4.480 -0.004 0.000 0.263 506 M C 2.333 178.632 176.300 -0.001 0.000 1.069 506 M CA 1.579 56.881 55.300 0.002 0.000 1.133 506 M CB -1.310 31.282 32.600 -0.014 0.000 1.356 506 M HN -0.042 nan 8.290 nan 0.000 0.415 507 R N -0.186 120.310 120.500 -0.005 0.000 2.092 507 R HA -0.174 4.163 4.340 -0.004 0.000 0.231 507 R C 2.276 178.567 176.300 -0.014 0.000 1.119 507 R CA 1.227 57.318 56.100 -0.016 0.000 0.970 507 R CB -0.338 29.958 30.300 -0.007 0.000 0.864 507 R HN 0.292 nan 8.270 nan 0.000 0.440 508 Q N 1.066 120.862 119.800 -0.006 0.000 2.084 508 Q HA -0.168 4.169 4.340 -0.004 0.000 0.202 508 Q C 1.980 177.940 176.000 -0.067 0.000 0.978 508 Q CA 1.714 57.469 55.803 -0.081 0.000 0.844 508 Q CB -0.120 28.604 28.738 -0.024 0.000 0.898 508 Q HN 0.154 nan 8.270 nan 0.000 0.426 509 R N -0.665 119.874 120.500 0.065 0.000 2.081 509 R HA -0.196 4.142 4.340 -0.004 0.000 0.235 509 R C 2.203 178.575 176.300 0.121 0.000 1.131 509 R CA 1.691 57.890 56.100 0.164 0.000 0.960 509 R CB -0.161 30.214 30.300 0.125 0.000 0.856 509 R HN 0.267 nan 8.270 nan 0.000 0.436 510 Q N 0.784 120.612 119.800 0.048 0.000 2.084 510 Q HA -0.099 4.239 4.340 -0.004 0.000 0.202 510 Q C 1.970 177.987 176.000 0.028 0.000 0.978 510 Q CA 1.634 57.456 55.803 0.032 0.000 0.844 510 Q CB -0.282 28.456 28.738 -0.000 0.000 0.898 510 Q HN 0.460 nan 8.270 nan 0.000 0.426 511 L N -0.794 120.417 121.223 -0.020 0.000 2.083 511 L HA -0.120 4.218 4.340 -0.004 0.000 0.209 511 L C 2.157 179.027 176.870 -0.001 0.000 1.083 511 L CA 1.067 55.874 54.840 -0.055 0.000 0.752 511 L CB -0.423 41.553 42.059 -0.138 0.000 0.899 511 L HN 0.262 nan 8.230 nan 0.000 0.433 512 F N 0.325 120.300 119.950 0.042 0.000 2.146 512 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 512 F C 2.515 178.328 175.800 0.021 0.000 1.096 512 F CA 0.939 58.964 58.000 0.041 0.000 1.275 512 F CB -0.056 38.984 39.000 0.067 0.000 1.008 512 F HN 0.095 nan 8.300 nan 0.000 0.480 513 E N 0.200 120.527 120.200 0.211 0.000 2.110 513 E HA -0.224 4.124 4.350 -0.004 0.000 0.193 513 E C 1.850 178.493 176.600 0.070 0.000 0.988 513 E CA 1.328 57.795 56.400 0.111 0.000 0.804 513 E CB -0.234 29.514 29.700 0.080 0.000 0.745 513 E HN 0.533 nan 8.360 nan 0.000 0.458 514 E N 0.577 120.816 120.200 0.064 0.000 2.106 514 E HA -0.179 4.169 4.350 -0.004 0.000 0.192 514 E C 2.197 178.819 176.600 0.037 0.000 0.984 514 E CA 0.671 57.093 56.400 0.037 0.000 0.806 514 E CB 0.079 29.795 29.700 0.026 0.000 0.750 514 E HN 0.197 nan 8.360 nan 0.000 0.458 515 Q N 0.071 119.911 119.800 0.066 0.000 2.079 515 Q HA -0.093 4.244 4.340 -0.004 0.000 0.200 515 Q C 2.248 178.252 176.000 0.006 0.000 0.974 515 Q CA 1.343 57.179 55.803 0.056 0.000 0.840 515 Q CB -0.261 28.555 28.738 0.130 0.000 0.898 515 Q HN 0.257 nan 8.270 nan 0.000 0.430 516 A N 1.343 124.172 122.820 0.014 0.000 1.898 516 A HA -0.194 4.123 4.320 -0.004 0.000 0.216 516 A C 2.140 179.698 177.584 -0.042 0.000 1.181 516 A CA 1.670 53.682 52.037 -0.043 0.000 0.620 516 A CB -0.421 18.568 19.000 -0.018 0.000 0.819 516 A HN 0.279 nan 8.150 nan 0.000 0.442 517 K N -0.228 120.165 120.400 -0.013 0.000 2.032 517 K HA -0.158 4.159 4.320 -0.004 0.000 0.209 517 K C 2.162 178.748 176.600 -0.024 0.000 1.048 517 K CA 1.398 57.677 56.287 -0.014 0.000 0.927 517 K CB -0.353 32.146 32.500 -0.001 0.000 0.712 517 K HN 0.373 nan 8.250 nan 0.000 0.441 518 A N 1.564 124.371 122.820 -0.022 0.000 1.902 518 A HA -0.230 4.088 4.320 -0.004 0.000 0.217 518 A C 2.035 179.590 177.584 -0.049 0.000 1.181 518 A CA 1.964 53.985 52.037 -0.027 0.000 0.623 518 A CB -0.550 18.440 19.000 -0.016 0.000 0.818 518 A HN 0.454 nan 8.150 nan 0.000 0.443 519 K N -0.169 120.182 120.400 -0.081 0.000 2.009 519 K HA -0.131 4.186 4.320 -0.004 0.000 0.210 519 K C 2.067 178.609 176.600 -0.096 0.000 1.049 519 K CA 1.570 57.780 56.287 -0.127 0.000 0.929 519 K CB -0.412 31.946 32.500 -0.236 0.000 0.714 519 K HN 0.327 nan 8.250 nan 0.000 0.440 520 A N 0.607 123.380 122.820 -0.079 0.000 2.015 520 A HA -0.017 4.301 4.320 -0.004 0.000 0.219 520 A C 2.207 179.770 177.584 -0.035 0.000 1.163 520 A CA 1.631 53.636 52.037 -0.052 0.000 0.646 520 A CB -0.606 18.371 19.000 -0.040 0.000 0.806 520 A HN 0.529 nan 8.150 nan 0.000 0.448 521 A N -2.114 120.686 122.820 -0.033 0.000 2.067 521 A HA 0.399 4.716 4.320 -0.004 0.000 0.217 521 A C 1.779 179.349 177.584 -0.023 0.000 1.156 521 A CA 1.871 53.894 52.037 -0.023 0.000 0.683 521 A CB -0.331 18.657 19.000 -0.020 0.000 0.808 521 A HN 1.385 nan 8.150 nan 0.000 0.455 522 G N -0.404 108.378 108.800 -0.029 0.000 4.018 522 G HA2 -0.005 3.952 3.960 -0.004 0.000 0.195 522 G HA3 -0.005 3.952 3.960 -0.004 0.000 0.195 522 G C -0.676 174.208 174.900 -0.028 0.000 1.019 522 G CA 0.101 45.187 45.100 -0.024 0.000 0.871 522 G HN 0.544 nan 8.290 nan 0.000 0.339 523 D N 2.309 122.690 120.400 -0.032 0.000 2.348 523 D HA 0.401 5.038 4.640 -0.004 0.000 0.253 523 D C 0.353 176.627 176.300 -0.044 0.000 1.161 523 D CA 0.008 53.990 54.000 -0.029 0.000 0.876 523 D CB 1.367 42.155 40.800 -0.020 0.000 1.160 523 D HN 0.369 nan 8.370 nan 0.000 0.459 524 D N 0.699 121.082 120.400 -0.029 0.000 2.340 524 D HA -0.072 4.566 4.640 -0.004 0.000 0.220 524 D C 0.627 176.919 176.300 -0.012 0.000 1.039 524 D CA 0.168 54.152 54.000 -0.027 0.000 0.866 524 D CB -0.109 40.691 40.800 -0.001 0.000 0.913 524 D HN 0.638 nan 8.370 nan 0.000 0.523 525 E N 0.146 120.340 120.200 -0.010 0.000 2.415 525 E HA 0.236 4.583 4.350 -0.004 0.000 0.197 525 E C 0.733 177.339 176.600 0.011 0.000 1.007 525 E CA -0.058 56.352 56.400 0.017 0.000 0.890 525 E CB 0.412 30.127 29.700 0.024 0.000 0.891 525 E HN 0.284 nan 8.360 nan 0.000 0.496 526 A N 1.458 124.260 122.820 -0.030 0.000 2.466 526 A HA 0.142 4.460 4.320 -0.004 0.000 0.238 526 A C 0.335 177.886 177.584 -0.054 0.000 1.074 526 A CA 0.077 52.095 52.037 -0.033 0.000 0.774 526 A CB 0.050 19.016 19.000 -0.058 0.000 1.015 526 A HN 0.097 nan 8.150 nan 0.000 0.498 527 M N 0.956 120.573 119.600 0.029 0.000 2.240 527 M HA 0.281 4.759 4.480 -0.004 0.000 0.333 527 M C -0.776 175.526 176.300 0.004 0.000 1.110 527 M CA 0.547 55.914 55.300 0.111 0.000 1.173 527 M CB 0.234 32.984 32.600 0.250 0.000 1.458 527 M HN 0.575 nan 8.290 nan 0.000 0.458 528 F N 1.593 121.477 119.950 -0.110 0.000 2.399 528 F HA 0.340 4.865 4.527 -0.004 0.000 0.342 528 F C 0.532 176.121 175.800 -0.351 0.000 1.106 528 F CA -0.733 57.156 58.000 -0.185 0.000 1.196 528 F CB 0.357 39.217 39.000 -0.233 0.000 1.163 528 F HN 0.351 nan 8.300 nan 0.000 0.547 529 I N 2.395 122.873 120.570 -0.153 0.000 2.668 529 I HA -0.059 4.109 4.170 -0.004 0.000 0.285 529 I C -0.054 175.764 176.117 -0.498 0.000 1.168 529 I CA 0.529 61.583 61.300 -0.409 0.000 1.424 529 I CB 0.150 38.085 38.000 -0.109 0.000 1.377 529 I HN 0.506 nan 8.210 nan 0.000 0.560 530 D N 6.432 126.289 120.400 -0.906 0.000 2.477 530 D HA 0.153 4.790 4.640 -0.004 0.000 0.239 530 D C 0.797 177.035 176.300 -0.104 0.000 1.102 530 D CA -0.259 53.495 54.000 -0.411 0.000 0.901 530 D CB 0.860 41.436 40.800 -0.372 0.000 1.026 530 D HN 0.483 nan 8.370 nan 0.000 0.515 531 E N 1.358 121.529 120.200 -0.047 0.000 2.150 531 E HA -0.137 4.211 4.350 -0.004 0.000 0.193 531 E C 1.339 177.972 176.600 0.056 0.000 0.985 531 E CA 0.698 57.115 56.400 0.029 0.000 0.814 531 E CB 0.337 30.049 29.700 0.019 0.000 0.752 531 E HN 0.368 nan 8.360 nan 0.000 0.466 532 N N 0.255 118.984 118.700 0.048 0.000 2.120 532 N HA -0.179 4.558 4.740 -0.004 0.000 0.188 532 N C 1.576 177.149 175.510 0.105 0.000 1.024 532 N CA 0.916 54.004 53.050 0.063 0.000 0.852 532 N CB -0.388 38.124 38.487 0.043 0.000 1.003 532 N HN 0.176 nan 8.380 nan 0.000 0.424 533 F N 1.495 121.439 119.950 -0.011 0.000 2.113 533 F HA -0.177 4.348 4.527 -0.005 0.000 0.297 533 F C 2.314 178.176 175.800 0.103 0.000 1.103 533 F CA 1.046 59.065 58.000 0.032 0.000 1.248 533 F CB -0.251 38.779 39.000 0.050 0.000 0.999 533 F HN -0.014 nan 8.300 nan 0.000 0.475 534 C N 0.301 119.623 119.300 0.036 0.000 2.413 534 C HA -0.202 4.256 4.460 -0.004 0.000 0.277 534 C C 2.695 177.643 174.990 -0.069 0.000 1.265 534 C CA 1.804 60.800 59.018 -0.037 0.000 1.752 534 C CB -1.493 26.326 27.740 0.132 0.000 1.998 534 C HN 0.577 nan 8.230 nan 0.000 0.489 535 T N 1.062 115.617 114.554 0.001 0.000 2.746 535 T HA -0.109 4.238 4.350 -0.004 0.000 0.267 535 T C 2.135 176.908 174.700 0.122 0.000 1.039 535 T CA 1.578 63.715 62.100 0.061 0.000 1.142 535 T CB -0.405 68.525 68.868 0.103 0.000 0.866 535 T HN 0.659 nan 8.240 nan 0.000 0.444 536 A N 1.453 124.284 122.820 0.019 0.000 1.908 536 A HA -0.016 4.302 4.320 -0.004 0.000 0.218 536 A C 2.251 179.818 177.584 -0.029 0.000 1.181 536 A CA 1.221 53.264 52.037 0.010 0.000 0.627 536 A CB -0.902 18.054 19.000 -0.073 0.000 0.818 536 A HN 0.491 nan 8.150 nan 0.000 0.445 537 L N -0.680 120.402 121.223 -0.235 0.000 2.353 537 L HA -0.168 4.169 4.340 -0.004 0.000 0.220 537 L C 2.189 179.015 176.870 -0.073 0.000 1.133 537 L CA 1.186 55.904 54.840 -0.203 0.000 0.798 537 L CB -0.501 41.367 42.059 -0.319 0.000 0.922 537 L HN 0.519 nan 8.230 nan 0.000 0.445 538 E N -1.119 119.054 120.200 -0.046 0.000 2.427 538 E HA -0.138 4.209 4.350 -0.004 0.000 0.196 538 E C 1.371 177.868 176.600 -0.171 0.000 1.028 538 E CA 0.591 56.931 56.400 -0.100 0.000 0.864 538 E CB 0.155 29.771 29.700 -0.139 0.000 0.813 538 E HN 0.517 nan 8.360 nan 0.000 0.514 539 Y N 0.155 120.428 120.300 -0.044 0.000 2.482 539 Y HA 0.198 4.745 4.550 -0.004 0.000 0.270 539 Y C 0.913 176.802 175.900 -0.018 0.000 1.152 539 Y CA 0.425 58.510 58.100 -0.025 0.000 1.292 539 Y CB 1.254 39.701 38.460 -0.022 0.000 1.070 539 Y HN -0.031 nan 8.280 nan 0.000 0.528 540 G N 1.335 110.185 108.800 0.084 0.000 3.017 540 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.680 540 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.680 540 G C -1.341 173.583 174.900 0.040 0.000 1.179 540 G CA -0.887 44.244 45.100 0.051 0.000 1.142 540 G HN 0.125 nan 8.290 nan 0.000 0.489 541 L N 5.234 126.464 121.223 0.011 0.000 2.260 541 L HA 0.683 5.020 4.340 -0.004 0.000 0.289 541 L C -1.543 175.315 176.870 -0.019 0.000 1.057 541 L CA -1.958 52.880 54.840 -0.002 0.000 0.811 541 L CB 0.565 42.623 42.059 -0.002 0.000 1.184 541 L HN 0.304 nan 8.230 nan 0.000 0.429 542 P HA 0.080 nan 4.420 nan 0.000 0.267 542 P C -2.634 174.580 177.300 -0.143 0.000 1.201 542 P CA -0.912 62.106 63.100 -0.136 0.000 0.775 542 P CB -0.592 30.860 31.700 -0.412 0.000 0.854 543 P HA 0.029 nan 4.420 nan 0.000 0.263 543 P C -0.611 176.626 177.300 -0.104 0.000 1.195 543 P CA 0.796 63.861 63.100 -0.058 0.000 0.762 543 P CB 0.237 31.947 31.700 0.016 0.000 0.799 544 T N 1.535 116.075 114.554 -0.024 0.000 2.894 544 T HA 0.654 5.001 4.350 -0.004 0.000 0.309 544 T C -1.029 173.731 174.700 0.101 0.000 1.208 544 T CA -0.393 61.728 62.100 0.036 0.000 1.016 544 T CB 1.949 70.868 68.868 0.087 0.000 1.192 544 T HN 0.414 nan 8.240 nan 0.000 0.491 545 A N 0.962 123.863 122.820 0.136 0.000 2.371 545 A HA 0.943 5.261 4.320 -0.004 0.000 0.311 545 A C 0.019 177.615 177.584 0.021 0.000 1.068 545 A CA -0.566 51.532 52.037 0.101 0.000 0.744 545 A CB 1.538 20.616 19.000 0.130 0.000 1.239 545 A HN 1.069 nan 8.150 nan 0.000 0.435 546 G N -0.631 108.037 108.800 -0.220 0.000 2.600 546 G HA2 0.654 4.612 3.960 -0.004 0.000 0.303 546 G HA3 0.654 4.612 3.960 -0.004 0.000 0.303 546 G C -1.560 172.861 174.900 -0.799 0.000 1.253 546 G CA -0.722 43.899 45.100 -0.799 0.000 0.974 546 G HN 1.273 nan 8.290 nan 0.000 0.483 547 W N -0.361 120.163 121.300 -1.292 0.000 3.479 547 W HA 0.570 5.228 4.660 -0.004 0.000 0.304 547 W C -0.637 175.427 176.519 -0.758 0.000 1.243 547 W CA -0.735 55.982 57.345 -1.046 0.000 1.202 547 W CB 1.804 30.442 29.460 -1.369 0.000 1.346 547 W HN 0.915 nan 8.180 nan 0.000 0.539 548 G N 5.167 113.409 108.800 -0.930 0.000 2.707 548 G HA2 0.589 4.546 3.960 -0.004 0.000 0.299 548 G HA3 0.589 4.546 3.960 -0.004 0.000 0.299 548 G C -1.935 172.383 174.900 -0.970 0.000 1.442 548 G CA -0.919 43.752 45.100 -0.715 0.000 1.009 548 G HN 0.596 nan 8.290 nan 0.000 0.515 549 M N 3.187 122.303 119.600 -0.807 0.000 2.326 549 M HA 0.600 5.078 4.480 -0.004 0.000 0.306 549 M C 0.128 176.298 176.300 -0.217 0.000 1.054 549 M CA -0.721 54.214 55.300 -0.609 0.000 0.922 549 M CB 1.873 34.058 32.600 -0.691 0.000 1.632 549 M HN 0.598 nan 8.290 nan 0.000 0.436 550 G N 4.937 113.644 108.800 -0.155 0.000 2.389 550 G HA2 0.272 4.229 3.960 -0.004 0.000 0.287 550 G HA3 0.272 4.229 3.960 -0.004 0.000 0.287 550 G C 0.795 175.674 174.900 -0.036 0.000 1.126 550 G CA -0.510 44.559 45.100 -0.050 0.000 1.073 550 G HN 0.762 nan 8.290 nan 0.000 0.429 551 I N 2.099 122.676 120.570 0.012 0.000 2.208 551 I HA -0.160 4.007 4.170 -0.004 0.000 0.245 551 I C 2.162 178.254 176.117 -0.043 0.000 1.097 551 I CA 1.054 62.353 61.300 -0.001 0.000 1.363 551 I CB -0.634 37.390 38.000 0.040 0.000 1.051 551 I HN 0.498 nan 8.210 nan 0.000 0.413 552 D N 0.620 121.011 120.400 -0.015 0.000 2.097 552 D HA -0.185 4.452 4.640 -0.004 0.000 0.195 552 D C 2.186 178.427 176.300 -0.098 0.000 0.989 552 D CA 0.952 54.928 54.000 -0.040 0.000 0.827 552 D CB -0.201 40.597 40.800 -0.002 0.000 0.966 552 D HN 0.326 nan 8.370 nan 0.000 0.456 553 R N 0.918 121.356 120.500 -0.104 0.000 2.083 553 R HA -0.088 4.250 4.340 -0.004 0.000 0.237 553 R C 2.608 178.828 176.300 -0.133 0.000 1.137 553 R CA 0.493 56.538 56.100 -0.093 0.000 0.951 553 R CB -1.106 29.141 30.300 -0.088 0.000 0.851 553 R HN 0.172 nan 8.270 nan 0.000 0.434 554 V N 1.387 121.157 119.914 -0.240 0.000 2.343 554 V HA -0.238 3.879 4.120 -0.004 0.000 0.247 554 V C 2.587 178.208 176.094 -0.788 0.000 1.051 554 V CA 1.919 63.805 62.300 -0.689 0.000 1.036 554 V CB -0.884 30.707 31.823 -0.387 0.000 0.654 554 V HN 0.354 nan 8.190 nan 0.000 0.451 555 A N -0.736 121.850 122.820 -0.392 0.000 1.933 555 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 555 A C 2.235 179.659 177.584 -0.267 0.000 1.175 555 A CA 2.112 53.966 52.037 -0.304 0.000 0.628 555 A CB -0.462 18.425 19.000 -0.190 0.000 0.814 555 A HN 0.506 nan 8.150 nan 0.000 0.444 556 M N -0.944 118.535 119.600 -0.203 0.000 2.065 556 M HA -0.150 4.328 4.480 -0.004 0.000 0.259 556 M C 2.237 178.527 176.300 -0.016 0.000 1.071 556 M CA 2.420 57.669 55.300 -0.086 0.000 1.109 556 M CB -0.732 31.854 32.600 -0.023 0.000 1.313 556 M HN 0.718 nan 8.290 nan 0.000 0.408 557 F N -0.630 119.305 119.950 -0.025 0.000 2.502 557 F HA 0.048 4.573 4.527 -0.003 0.000 0.298 557 F C 1.654 177.448 175.800 -0.011 0.000 1.111 557 F CA 0.559 58.557 58.000 -0.002 0.000 1.445 557 F CB -0.364 38.631 39.000 -0.008 0.000 1.081 557 F HN -0.009 nan 8.300 nan 0.000 0.558 558 L N 0.950 122.023 121.223 -0.249 0.000 2.446 558 L HA 0.013 4.350 4.340 -0.004 0.000 0.219 558 L C 1.892 178.720 176.870 -0.070 0.000 1.116 558 L CA 1.215 55.957 54.840 -0.164 0.000 0.844 558 L CB -0.273 41.577 42.059 -0.348 0.000 0.970 558 L HN 0.432 nan 8.230 nan 0.000 0.457 559 T N -5.977 108.540 114.554 -0.061 0.000 3.085 559 T HA 0.082 4.429 4.350 -0.004 0.000 0.264 559 T C 0.534 175.255 174.700 0.034 0.000 1.019 559 T CA -0.070 62.012 62.100 -0.030 0.000 0.910 559 T CB 0.109 68.927 68.868 -0.083 0.000 1.059 559 T HN 0.145 nan 8.240 nan 0.000 0.542 560 D N 1.223 121.684 120.400 0.102 0.000 2.689 560 D HA -0.157 4.481 4.640 -0.004 0.000 0.237 560 D C -0.831 175.548 176.300 0.132 0.000 1.148 560 D CA 0.443 54.551 54.000 0.179 0.000 0.656 560 D CB -1.523 39.401 40.800 0.207 0.000 1.050 560 D HN 0.552 nan 8.370 nan 0.000 0.426 561 S N 0.408 116.167 115.700 0.099 0.000 2.489 561 S HA 0.410 4.878 4.470 -0.004 0.000 0.291 561 S C 1.119 175.781 174.600 0.104 0.000 1.151 561 S CA -0.941 57.304 58.200 0.075 0.000 1.082 561 S CB 1.583 64.798 63.200 0.026 0.000 1.019 561 S HN 0.244 nan 8.310 nan 0.000 0.492 562 N N 1.801 120.562 118.700 0.102 0.000 2.299 562 N HA 0.055 4.793 4.740 -0.004 0.000 0.187 562 N C -0.409 175.146 175.510 0.075 0.000 1.099 562 N CA 0.261 53.378 53.050 0.112 0.000 0.867 562 N CB 0.076 38.629 38.487 0.109 0.000 0.974 562 N HN 0.440 nan 8.380 nan 0.000 0.477 563 N N 0.952 119.685 118.700 0.056 0.000 2.399 563 N HA 0.196 4.934 4.740 -0.004 0.000 0.280 563 N C 0.650 176.146 175.510 -0.023 0.000 1.008 563 N CA -0.338 52.729 53.050 0.028 0.000 0.894 563 N CB 1.501 40.023 38.487 0.058 0.000 1.273 563 N HN -0.078 nan 8.380 nan 0.000 0.486 564 I N 3.438 123.983 120.570 -0.041 0.000 2.423 564 I HA -0.240 3.927 4.170 -0.004 0.000 0.254 564 I C 1.618 177.668 176.117 -0.111 0.000 1.151 564 I CA 1.306 62.566 61.300 -0.066 0.000 1.421 564 I CB 0.251 38.215 38.000 -0.060 0.000 1.079 564 I HN 0.525 nan 8.210 nan 0.000 0.431 565 K N 0.302 120.576 120.400 -0.210 0.000 2.281 565 K HA -0.184 4.133 4.320 -0.004 0.000 0.203 565 K C 1.716 178.091 176.600 -0.375 0.000 1.046 565 K CA 0.942 56.951 56.287 -0.463 0.000 0.938 565 K CB -0.094 31.791 32.500 -1.025 0.000 0.737 565 K HN 0.381 nan 8.250 nan 0.000 0.458 566 E N 0.289 120.399 120.200 -0.151 0.000 2.274 566 E HA -0.099 4.248 4.350 -0.004 0.000 0.194 566 E C 1.680 178.196 176.600 -0.140 0.000 0.996 566 E CA 1.118 57.515 56.400 -0.005 0.000 0.840 566 E CB 0.297 30.023 29.700 0.043 0.000 0.772 566 E HN 0.285 nan 8.360 nan 0.000 0.491 567 V N -2.263 117.569 119.914 -0.137 0.000 3.380 567 V HA 0.324 4.442 4.120 -0.004 0.000 0.307 567 V C 0.397 176.561 176.094 0.118 0.000 1.434 567 V CA -0.240 61.919 62.300 -0.236 0.000 1.075 567 V CB -0.213 31.487 31.823 -0.206 0.000 0.954 567 V HN -0.111 nan 8.190 nan 0.000 0.444 568 L N 0.720 122.066 121.223 0.205 0.000 2.313 568 L HA 0.496 4.834 4.340 -0.004 0.000 0.283 568 L C 1.147 178.123 176.870 0.177 0.000 1.013 568 L CA -0.577 54.397 54.840 0.224 0.000 0.816 568 L CB 2.110 44.221 42.059 0.086 0.000 1.236 568 L HN 0.101 nan 8.230 nan 0.000 0.419 569 L N 2.629 123.804 121.223 -0.081 0.000 2.013 569 L HA -0.137 4.201 4.340 -0.004 0.000 0.212 569 L C 0.116 176.487 176.870 -0.832 0.000 1.073 569 L CA 1.928 56.342 54.840 -0.710 0.000 0.753 569 L CB -0.138 41.451 42.059 -0.784 0.000 0.890 569 L HN 0.453 nan 8.230 nan 0.000 0.432 570 F N -0.033 119.907 119.950 -0.015 0.000 2.550 570 F HA 0.341 4.866 4.527 -0.004 0.000 0.348 570 F C -1.931 173.886 175.800 0.028 0.000 1.219 570 F CA -2.317 55.692 58.000 0.016 0.000 1.203 570 F CB -0.069 38.938 39.000 0.012 0.000 1.436 570 F HN -0.110 nan 8.300 nan 0.000 0.541 571 P HA 0.229 nan 4.420 nan 0.000 0.272 571 P C -0.191 177.168 177.300 0.100 0.000 1.223 571 P CA -0.248 62.889 63.100 0.062 0.000 0.784 571 P CB 1.086 32.740 31.700 -0.075 0.000 0.923 572 A N 2.528 125.406 122.820 0.097 0.000 2.445 572 A HA 0.426 4.744 4.320 -0.004 0.000 0.242 572 A C 0.120 177.759 177.584 0.091 0.000 1.075 572 A CA 0.225 52.324 52.037 0.104 0.000 0.777 572 A CB -0.395 18.678 19.000 0.122 0.000 1.013 572 A HN 0.613 nan 8.150 nan 0.000 0.493 573 M N 1.354 121.011 119.600 0.095 0.000 2.378 573 M HA 0.317 4.795 4.480 -0.004 0.000 0.289 573 M C -0.658 175.691 176.300 0.082 0.000 1.136 573 M CA -0.206 55.150 55.300 0.092 0.000 0.917 573 M CB 2.221 34.884 32.600 0.104 0.000 1.669 573 M HN 0.679 nan 8.290 nan 0.000 0.461 574 K N 3.229 123.674 120.400 0.076 0.000 2.436 574 K HA 0.316 4.633 4.320 -0.004 0.000 0.275 574 K C -2.333 174.302 176.600 0.058 0.000 0.999 574 K CA -1.328 54.998 56.287 0.065 0.000 0.980 574 K CB -0.525 32.010 32.500 0.058 0.000 0.919 574 K HN 0.371 nan 8.250 nan 0.000 0.484 575 P HA -0.145 nan 4.420 nan 0.000 0.269 575 P C -0.083 177.240 177.300 0.039 0.000 1.205 575 P CA 0.006 63.133 63.100 0.044 0.000 0.780 575 P CB 0.401 32.124 31.700 0.039 0.000 0.858 576 E N 0.000 120.220 120.200 0.034 0.000 2.725 576 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 576 E CA 0.000 56.417 56.400 0.028 0.000 0.976 576 E CB 0.000 29.714 29.700 0.024 0.000 0.812 576 E HN 0.000 nan 8.360 nan 0.000 0.440