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 1lws_1_A DATA FIRST_RESID 1 DATA SEQUENCE CFAKGTNVLX ADGSIECIEN IEVGNKVXGK DGRPREVIKL PRGRETXYSV DATA SEQUENCE VQKSQHRAHK SDSSREVPEL LKFTCNATHE LVVRTPRSVR RLSRTIKGVX DATA SEQUENCE XFEVITFEXG QKKAPDGRIV ELVKEVSKSY PISXXPERAN ELVESYRKAS DATA SEQUENCE NKAYFEWTIE ARDLSLLGSH VRKATYQTYA PILYENDHFF DYXQKSKFHL DATA SEQUENCE TIEGPKVLAY LLGLWIGDGL SDRATFSVDS RDTSLXERVT EYAEKLNLCA DATA SEQUENCE XXXXXXXXXV AKTVNLYSXX XXXXXXXXXX XXENPLWDAI VGLGFLKDGV DATA SEQUENCE KNIPSFLSTD NIGTRETFLA GLIDSDGYVT DEHGIKATIK TIHTSVRDGL DATA SEQUENCE VSLARSLGLV VSVNAEPAKV DXNGTKHKIS YAIYXSGGDV LLNVLSKCAG DATA SEQUENCE SKKFRPAPAA AFARECRGFY FELQELKEDD YYGITLSDDS DHQFLLANQV DATA SEQUENCE VVHN 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.835 174.990 -0.258 0.000 1.270 1 C CA 0.000 58.906 59.018 -0.186 0.000 1.963 1 C CB 0.000 27.453 27.740 -0.479 0.000 2.134 2 F N 1.306 121.401 119.950 0.241 0.000 2.511 2 F HA 0.852 5.381 4.527 0.004 0.000 0.340 2 F C 1.014 176.961 175.800 0.244 0.000 1.094 2 F CA -0.374 57.758 58.000 0.220 0.000 1.119 2 F CB 0.336 39.453 39.000 0.194 0.000 1.775 2 F HN 0.625 nan 8.300 nan 0.000 0.536 3 A N 0.250 123.338 122.820 0.446 0.000 2.325 3 A HA 0.434 4.756 4.320 0.004 0.000 0.333 3 A C -0.631 177.032 177.584 0.131 0.000 1.155 3 A CA -0.781 51.413 52.037 0.261 0.000 0.814 3 A CB 0.717 19.835 19.000 0.196 0.000 1.206 3 A HN 0.612 nan 8.150 nan 0.000 0.482 4 K N 0.738 121.125 120.400 -0.022 0.000 2.436 4 K HA 0.333 4.656 4.320 0.004 0.000 0.282 4 K C 1.102 177.597 176.600 -0.175 0.000 1.044 4 K CA 1.373 57.468 56.287 -0.320 0.000 1.028 4 K CB -0.208 32.028 32.500 -0.439 0.000 0.919 4 K HN 1.537 nan 8.250 nan 0.000 0.474 5 G N 2.581 111.279 108.800 -0.170 0.000 2.253 5 G HA2 -0.223 3.739 3.960 0.004 0.000 0.209 5 G HA3 -0.223 3.739 3.960 0.004 0.000 0.209 5 G C 0.121 174.987 174.900 -0.056 0.000 0.997 5 G CA -0.045 44.998 45.100 -0.095 0.000 0.640 5 G HN 0.635 nan 8.290 nan 0.000 0.496 6 T N 3.083 117.619 114.554 -0.030 0.000 2.778 6 T HA 0.226 4.578 4.350 0.004 0.000 0.282 6 T C 0.403 175.048 174.700 -0.091 0.000 0.983 6 T CA 0.217 62.288 62.100 -0.048 0.000 1.193 6 T CB 0.155 69.000 68.868 -0.039 0.000 0.938 6 T HN 0.320 nan 8.240 nan 0.000 0.523 7 N N 3.359 121.999 118.700 -0.100 0.000 2.442 7 N HA 0.194 4.936 4.740 0.004 0.000 0.265 7 N C -0.032 175.402 175.510 -0.127 0.000 1.138 7 N CA -0.105 52.887 53.050 -0.097 0.000 0.956 7 N CB 1.029 39.463 38.487 -0.089 0.000 1.067 7 N HN 0.269 nan 8.380 nan 0.000 0.474 8 V N 2.557 122.426 119.914 -0.075 0.000 3.109 8 V HA 0.392 4.514 4.120 0.004 0.000 0.317 8 V C 0.441 176.517 176.094 -0.029 0.000 1.074 8 V CA -0.720 61.563 62.300 -0.029 0.000 1.033 8 V CB 1.795 33.665 31.823 0.078 0.000 1.111 8 V HN 0.455 nan 8.190 nan 0.000 0.458 12 D N 0.130 120.471 120.400 -0.097 0.000 2.384 12 D HA 0.312 4.954 4.640 0.004 0.000 0.222 12 D C 1.367 177.401 176.300 -0.443 0.000 0.976 12 D CA 2.011 55.925 54.000 -0.143 0.000 0.915 12 D CB -0.197 40.580 40.800 -0.039 0.000 0.896 12 D HN 1.650 nan 8.370 nan 0.000 0.523 13 G N -0.546 107.969 108.800 -0.475 0.000 2.259 13 G HA2 -0.291 3.671 3.960 0.004 0.000 0.217 13 G HA3 -0.291 3.671 3.960 0.004 0.000 0.217 13 G C 0.663 175.425 174.900 -0.230 0.000 1.001 13 G CA 0.421 45.239 45.100 -0.470 0.000 0.627 13 G HN 0.866 nan 8.290 nan 0.000 0.501 14 S N 0.085 115.688 115.700 -0.162 0.000 2.695 14 S HA 0.580 5.052 4.470 0.004 0.000 0.250 14 S C 0.430 174.973 174.600 -0.094 0.000 1.355 14 S CA 0.637 58.775 58.200 -0.104 0.000 0.965 14 S CB 0.676 63.833 63.200 -0.072 0.000 0.987 14 S HN 0.954 nan 8.310 nan 0.000 0.576 15 I N 0.239 120.766 120.570 -0.072 0.000 2.644 15 I HA 0.476 4.648 4.170 0.004 0.000 0.291 15 I C -0.814 175.274 176.117 -0.048 0.000 1.180 15 I CA -0.302 60.959 61.300 -0.064 0.000 1.040 15 I CB 2.291 40.247 38.000 -0.074 0.000 1.255 15 I HN 0.754 nan 8.210 nan 0.000 0.422 16 E N 3.165 123.343 120.200 -0.038 0.000 2.416 16 E HA 0.489 4.842 4.350 0.004 0.000 0.273 16 E C -1.580 175.007 176.600 -0.022 0.000 0.935 16 E CA -0.355 56.030 56.400 -0.025 0.000 0.784 16 E CB 2.358 32.049 29.700 -0.015 0.000 1.301 16 E HN 0.508 nan 8.360 nan 0.000 0.454 17 C N 2.728 122.019 119.300 -0.016 0.000 2.415 17 C HA 0.259 4.721 4.460 0.004 0.000 0.369 17 C C 2.264 177.264 174.990 0.017 0.000 1.279 17 C CA -0.287 58.719 59.018 -0.019 0.000 1.886 17 C CB -0.824 26.896 27.740 -0.034 0.000 2.468 17 C HN 0.919 nan 8.230 nan 0.000 0.553 18 I N 2.964 123.553 120.570 0.032 0.000 2.182 18 I HA -0.259 3.913 4.170 0.004 0.000 0.248 18 I C 2.243 178.479 176.117 0.198 0.000 1.073 18 I CA 2.008 63.379 61.300 0.117 0.000 1.335 18 I CB -0.093 38.008 38.000 0.169 0.000 1.031 18 I HN 0.883 nan 8.210 nan 0.000 0.420 19 E N 0.236 120.512 120.200 0.127 0.000 2.385 19 E HA -0.173 4.179 4.350 0.004 0.000 0.201 19 E C 0.636 177.364 176.600 0.213 0.000 1.250 19 E CA 0.311 56.848 56.400 0.229 0.000 1.104 19 E CB -0.418 29.122 29.700 -0.266 0.000 1.174 19 E HN 0.588 nan 8.360 nan 0.000 0.461 20 N N 0.298 119.090 118.700 0.152 0.000 1.885 20 N HA 0.099 4.841 4.740 0.004 0.000 0.229 20 N C -0.094 175.457 175.510 0.069 0.000 1.411 20 N CA -0.199 52.908 53.050 0.094 0.000 0.790 20 N CB 0.631 39.148 38.487 0.049 0.000 1.064 20 N HN 0.139 nan 8.380 nan 0.000 0.492 21 I N 2.506 123.121 120.570 0.075 0.000 2.742 21 I HA -0.048 4.124 4.170 0.004 0.000 0.287 21 I C 0.290 176.423 176.117 0.027 0.000 1.186 21 I CA 0.750 62.072 61.300 0.036 0.000 1.417 21 I CB 0.163 38.179 38.000 0.026 0.000 1.377 21 I HN -0.141 nan 8.210 nan 0.000 0.556 22 E N 5.018 125.223 120.200 0.009 0.000 2.204 22 E HA 0.341 4.693 4.350 0.004 0.000 0.276 22 E C -0.746 175.848 176.600 -0.010 0.000 0.974 22 E CA -0.967 55.434 56.400 0.003 0.000 0.815 22 E CB 2.009 31.711 29.700 0.003 0.000 1.119 22 E HN 0.363 nan 8.360 nan 0.000 0.393 23 V N 2.630 122.537 119.914 -0.012 0.000 2.475 23 V HA 0.183 4.306 4.120 0.004 0.000 0.292 23 V C 1.247 177.331 176.094 -0.017 0.000 1.003 23 V CA 1.395 63.684 62.300 -0.018 0.000 1.120 23 V CB -0.194 31.620 31.823 -0.016 0.000 0.937 23 V HN 1.080 nan 8.190 nan 0.000 0.476 24 G N 3.411 112.198 108.800 -0.022 0.000 2.159 24 G HA2 -0.160 3.802 3.960 0.004 0.000 0.170 24 G HA3 -0.160 3.802 3.960 0.004 0.000 0.170 24 G C -0.069 174.820 174.900 -0.017 0.000 1.007 24 G CA -0.243 44.847 45.100 -0.017 0.000 0.672 24 G HN 0.625 nan 8.290 nan 0.000 0.507 25 N N 0.292 118.977 118.700 -0.024 0.000 2.518 25 N HA 0.673 5.415 4.740 0.004 0.000 0.284 25 N C -0.323 175.167 175.510 -0.033 0.000 1.230 25 N CA -0.345 52.691 53.050 -0.023 0.000 0.941 25 N CB 0.824 39.296 38.487 -0.024 0.000 1.219 25 N HN 0.257 nan 8.380 nan 0.000 0.560 26 K N 0.677 121.060 120.400 -0.027 0.000 2.502 26 K HA 0.401 4.723 4.320 0.004 0.000 0.254 26 K C -0.247 176.333 176.600 -0.033 0.000 0.947 26 K CA -0.732 55.538 56.287 -0.029 0.000 0.834 26 K CB 1.844 34.342 32.500 -0.002 0.000 1.112 26 K HN 0.363 nan 8.250 nan 0.000 0.427 30 K N 0.036 120.477 120.400 0.069 0.000 2.218 30 K HA -0.153 4.169 4.320 0.004 0.000 0.205 30 K C 1.161 177.787 176.600 0.043 0.000 1.046 30 K CA 2.435 58.749 56.287 0.044 0.000 0.933 30 K CB -0.048 32.466 32.500 0.023 0.000 0.728 30 K HN 0.409 nan 8.250 nan 0.000 0.454 31 D N -0.927 119.498 120.400 0.042 0.000 2.340 31 D HA 0.151 4.793 4.640 0.004 0.000 0.220 31 D C 1.153 177.478 176.300 0.042 0.000 1.039 31 D CA 0.407 54.427 54.000 0.033 0.000 0.866 31 D CB 0.408 41.220 40.800 0.020 0.000 0.913 31 D HN 0.409 nan 8.370 nan 0.000 0.523 32 G N -0.168 108.677 108.800 0.074 0.000 2.194 32 G HA2 -0.286 3.677 3.960 0.004 0.000 0.236 32 G HA3 -0.286 3.677 3.960 0.004 0.000 0.236 32 G C 0.327 175.292 174.900 0.108 0.000 0.987 32 G CA -0.339 44.826 45.100 0.108 0.000 0.635 32 G HN 0.397 nan 8.290 nan 0.000 0.520 33 R N 0.912 121.455 120.500 0.071 0.000 2.474 33 R HA 0.491 4.833 4.340 0.004 0.000 0.295 33 R C -2.398 173.945 176.300 0.072 0.000 0.980 33 R CA -2.006 54.130 56.100 0.060 0.000 0.934 33 R CB 1.148 31.461 30.300 0.022 0.000 1.101 33 R HN 0.026 nan 8.270 nan 0.000 0.469 34 P HA -0.092 nan 4.420 nan 0.000 0.266 34 P C -0.900 176.417 177.300 0.027 0.000 1.180 34 P CA 0.535 63.667 63.100 0.053 0.000 0.765 34 P CB 0.548 32.274 31.700 0.044 0.000 0.806 35 R N 2.147 122.651 120.500 0.008 0.000 2.483 35 R HA 0.262 4.604 4.340 0.004 0.000 0.303 35 R C -0.231 176.042 176.300 -0.045 0.000 0.987 35 R CA -0.698 55.393 56.100 -0.016 0.000 0.881 35 R CB 1.174 31.462 30.300 -0.020 0.000 1.177 35 R HN 0.536 nan 8.270 nan 0.000 0.451 36 E N 2.342 122.522 120.200 -0.033 0.000 2.338 36 E HA 0.224 4.576 4.350 0.004 0.000 0.272 36 E C -0.432 176.134 176.600 -0.056 0.000 1.029 36 E CA -0.528 55.849 56.400 -0.038 0.000 0.872 36 E CB 0.954 30.642 29.700 -0.021 0.000 1.015 36 E HN 0.233 nan 8.360 nan 0.000 0.417 37 V N 5.541 125.415 119.914 -0.067 0.000 2.539 37 V HA 0.273 4.395 4.120 0.004 0.000 0.292 37 V C 0.889 176.956 176.094 -0.045 0.000 1.045 37 V CA -0.203 62.051 62.300 -0.076 0.000 0.945 37 V CB 1.009 32.779 31.823 -0.089 0.000 0.993 37 V HN 0.800 nan 8.190 nan 0.000 0.464 38 I N -1.127 119.419 120.570 -0.040 0.000 4.547 38 I HA 0.522 4.694 4.170 0.004 0.000 0.303 38 I C 0.554 176.656 176.117 -0.025 0.000 1.188 38 I CA -0.212 61.072 61.300 -0.026 0.000 1.320 38 I CB 0.410 38.400 38.000 -0.017 0.000 1.495 38 I HN 0.416 nan 8.210 nan 0.000 0.462 39 K N 1.965 122.347 120.400 -0.030 0.000 2.182 39 K HA 0.686 5.008 4.320 0.004 0.000 0.262 39 K C -1.015 175.571 176.600 -0.023 0.000 0.957 39 K CA -0.229 56.043 56.287 -0.025 0.000 0.842 39 K CB 2.110 34.594 32.500 -0.026 0.000 1.099 39 K HN 0.185 nan 8.250 nan 0.000 0.438 40 L N 5.679 126.893 121.223 -0.015 0.000 2.506 40 L HA 0.359 4.701 4.340 0.004 0.000 0.247 40 L C -2.236 174.636 176.870 0.003 0.000 1.141 40 L CA -1.950 52.886 54.840 -0.007 0.000 0.973 40 L CB 1.209 43.256 42.059 -0.020 0.000 1.319 40 L HN 0.378 nan 8.230 nan 0.000 0.455 41 P HA 0.126 nan 4.420 nan 0.000 0.263 41 P C -0.648 176.759 177.300 0.178 0.000 1.195 41 P CA 0.145 63.296 63.100 0.086 0.000 0.762 41 P CB 0.545 32.275 31.700 0.050 0.000 0.799 42 R N 2.046 122.644 120.500 0.164 0.000 2.867 42 R HA 0.895 5.237 4.340 0.004 0.000 0.268 42 R C 0.099 176.322 176.300 -0.129 0.000 1.014 42 R CA -0.748 55.364 56.100 0.021 0.000 0.946 42 R CB 2.129 32.309 30.300 -0.200 0.000 1.208 42 R HN 0.702 nan 8.270 nan 0.000 0.477 43 G N 0.578 108.952 108.800 -0.710 0.000 2.369 43 G HA2 0.073 4.035 3.960 0.004 0.000 0.307 43 G HA3 0.073 4.035 3.960 0.004 0.000 0.307 43 G C -1.434 172.674 174.900 -1.320 0.000 1.327 43 G CA -0.999 43.572 45.100 -0.882 0.000 0.963 43 G HN 0.375 nan 8.290 nan 0.000 0.590 44 R N -0.269 119.844 120.500 -0.646 0.000 2.782 44 R HA 0.872 5.214 4.340 0.004 0.000 0.258 44 R C -0.200 176.089 176.300 -0.018 0.000 1.055 44 R CA -0.645 55.269 56.100 -0.311 0.000 1.065 44 R CB 2.042 32.273 30.300 -0.115 0.000 1.172 44 R HN 0.843 nan 8.270 nan 0.000 0.510 45 E N -0.539 119.746 120.200 0.142 0.000 2.377 45 E HA 0.027 4.379 4.350 0.004 0.000 0.277 45 E C -1.246 175.468 176.600 0.191 0.000 1.190 45 E CA -0.386 56.142 56.400 0.214 0.000 0.917 45 E CB 0.840 30.752 29.700 0.353 0.000 1.296 45 E HN 0.680 nan 8.360 nan 0.000 0.417 49 S N 1.868 117.569 115.700 0.002 0.000 2.438 49 S HA 0.815 5.287 4.470 0.004 0.000 0.293 49 S C -1.055 173.496 174.600 -0.081 0.000 1.141 49 S CA -0.614 57.556 58.200 -0.050 0.000 1.080 49 S CB 0.807 63.977 63.200 -0.049 0.000 0.978 49 S HN 0.473 nan 8.310 nan 0.000 0.479 50 V N 3.088 122.869 119.914 -0.222 0.000 2.378 50 V HA 0.785 4.908 4.120 0.004 0.000 0.288 50 V C -0.218 175.820 176.094 -0.093 0.000 1.016 50 V CA -0.802 61.362 62.300 -0.227 0.000 0.840 50 V CB 0.827 32.107 31.823 -0.904 0.000 0.994 50 V HN 0.831 nan 8.190 nan 0.000 0.431 51 V N 4.698 124.674 119.914 0.103 0.000 2.808 51 V HA 0.514 4.636 4.120 0.004 0.000 0.308 51 V C -0.110 176.136 176.094 0.253 0.000 1.099 51 V CA -0.406 61.962 62.300 0.114 0.000 0.920 51 V CB 2.014 33.863 31.823 0.043 0.000 1.014 51 V HN 1.114 nan 8.190 nan 0.000 0.425 52 Q N 4.661 124.597 119.800 0.227 0.000 2.474 52 Q HA 0.217 4.559 4.340 0.004 0.000 0.256 52 Q C -0.601 175.538 176.000 0.230 0.000 1.048 52 Q CA 0.287 56.302 55.803 0.354 0.000 0.922 52 Q CB 0.685 29.476 28.738 0.089 0.000 1.288 52 Q HN 0.726 nan 8.270 nan 0.000 0.484 53 K N 1.518 122.095 120.400 0.295 0.000 2.159 53 K HA 0.378 4.700 4.320 0.004 0.000 0.266 53 K C -1.225 175.454 176.600 0.131 0.000 0.975 53 K CA -0.384 56.014 56.287 0.185 0.000 0.865 53 K CB 1.591 34.217 32.500 0.209 0.000 1.087 53 K HN 0.766 nan 8.250 nan 0.000 0.446 54 S N 1.131 116.867 115.700 0.061 0.000 2.541 54 S HA 0.143 4.615 4.470 0.004 0.000 0.271 54 S C -0.047 174.626 174.600 0.122 0.000 1.133 54 S CA -1.060 57.161 58.200 0.035 0.000 0.876 54 S CB 1.577 64.650 63.200 -0.210 0.000 1.105 54 S HN 0.598 nan 8.310 nan 0.000 0.470 55 Q N 0.467 120.358 119.800 0.151 0.000 2.425 55 Q HA 0.034 4.376 4.340 0.004 0.000 0.213 55 Q C -0.585 175.546 176.000 0.217 0.000 0.950 55 Q CA 0.414 56.302 55.803 0.142 0.000 0.979 55 Q CB -0.625 28.161 28.738 0.080 0.000 0.997 55 Q HN 0.569 nan 8.270 nan 0.000 0.509 56 H N 0.404 119.530 119.070 0.094 0.000 2.848 56 H HA 0.080 4.638 4.556 0.003 0.000 0.317 56 H C 0.548 176.015 175.328 0.231 0.000 1.046 56 H CA 0.241 56.395 56.048 0.177 0.000 1.470 56 H CB 0.703 30.583 29.762 0.197 0.000 1.483 56 H HN 0.170 nan 8.280 nan 0.000 0.548 57 R N 2.491 123.092 120.500 0.168 0.000 2.435 57 R HA 0.304 4.646 4.340 0.004 0.000 0.221 57 R C 1.969 178.145 176.300 -0.205 0.000 0.885 57 R CA 0.442 56.501 56.100 -0.069 0.000 1.018 57 R CB -0.144 30.131 30.300 -0.040 0.000 1.259 57 R HN 0.475 nan 8.270 nan 0.000 0.597 58 A N 2.753 125.579 122.820 0.009 0.000 1.881 58 A HA -0.309 4.013 4.320 0.004 0.000 0.219 58 A C 1.809 179.405 177.584 0.020 0.000 1.215 58 A CA 2.237 54.303 52.037 0.048 0.000 0.648 58 A CB -1.053 18.017 19.000 0.116 0.000 0.832 58 A HN 0.589 nan 8.150 nan 0.000 0.455 59 H N -0.830 118.256 119.070 0.027 0.000 2.352 59 H HA -0.144 4.415 4.556 0.004 0.000 0.299 59 H C 1.813 177.154 175.328 0.023 0.000 1.097 59 H CA 1.758 57.824 56.048 0.030 0.000 1.311 59 H CB -0.833 28.955 29.762 0.044 0.000 1.377 59 H HN 0.443 nan 8.280 nan 0.000 0.504 60 K N 1.054 121.182 120.400 -0.453 0.000 2.059 60 K HA -0.125 4.197 4.320 0.004 0.000 0.212 60 K C 2.522 179.059 176.600 -0.105 0.000 1.050 60 K CA 1.958 58.102 56.287 -0.239 0.000 0.927 60 K CB -0.060 32.276 32.500 -0.274 0.000 0.714 60 K HN 0.283 nan 8.250 nan 0.000 0.447 61 S N -0.141 115.502 115.700 -0.095 0.000 2.336 61 S HA -0.081 4.391 4.470 0.004 0.000 0.216 61 S C 0.424 175.012 174.600 -0.019 0.000 1.032 61 S CA 0.925 59.096 58.200 -0.047 0.000 0.973 61 S CB -0.292 62.883 63.200 -0.042 0.000 0.888 61 S HN 0.555 nan 8.310 nan 0.000 0.455 62 D N 0.899 121.296 120.400 -0.006 0.000 2.177 62 D HA 0.430 5.072 4.640 0.004 0.000 0.247 62 D C -0.565 175.754 176.300 0.032 0.000 1.063 62 D CA -0.284 53.723 54.000 0.013 0.000 0.867 62 D CB 1.403 42.213 40.800 0.016 0.000 1.168 62 D HN 0.063 nan 8.370 nan 0.000 0.445 63 S N 2.461 118.178 115.700 0.028 0.000 2.525 63 S HA 0.486 4.958 4.470 0.004 0.000 0.290 63 S C 0.310 174.931 174.600 0.035 0.000 1.152 63 S CA 0.132 58.354 58.200 0.038 0.000 1.072 63 S CB 0.594 63.811 63.200 0.028 0.000 1.027 63 S HN 0.713 nan 8.310 nan 0.000 0.500 64 S N 1.655 117.380 115.700 0.042 0.000 2.709 64 S HA -0.163 4.309 4.470 0.004 0.000 0.267 64 S C 0.015 174.641 174.600 0.044 0.000 1.341 64 S CA 0.488 58.710 58.200 0.037 0.000 1.165 64 S CB -1.236 61.979 63.200 0.026 0.000 1.432 64 S HN 0.896 nan 8.310 nan 0.000 0.678 65 R N 1.833 122.367 120.500 0.058 0.000 2.216 65 R HA 0.290 4.632 4.340 0.004 0.000 0.332 65 R C -0.065 176.281 176.300 0.076 0.000 1.056 65 R CA -0.332 55.808 56.100 0.067 0.000 0.901 65 R CB 0.447 30.796 30.300 0.082 0.000 1.039 65 R HN 0.494 nan 8.270 nan 0.000 0.456 66 E N 2.420 122.664 120.200 0.072 0.000 2.708 66 E HA -0.075 4.277 4.350 0.004 0.000 0.260 66 E C -0.164 176.453 176.600 0.029 0.000 0.937 66 E CA 0.113 56.550 56.400 0.063 0.000 0.953 66 E CB 0.490 30.250 29.700 0.101 0.000 0.915 66 E HN 0.288 nan 8.360 nan 0.000 0.487 67 V N 4.406 124.317 119.914 -0.005 0.000 2.637 67 V HA 0.087 4.209 4.120 0.004 0.000 0.296 67 V C -1.851 174.195 176.094 -0.080 0.000 1.046 67 V CA -1.515 60.737 62.300 -0.080 0.000 1.066 67 V CB 0.048 31.833 31.823 -0.063 0.000 0.968 67 V HN 0.608 nan 8.190 nan 0.000 0.483 68 P HA 0.158 nan 4.420 nan 0.000 0.271 68 P C -0.035 177.201 177.300 -0.107 0.000 1.226 68 P CA -0.224 62.846 63.100 -0.049 0.000 0.765 68 P CB 0.385 32.123 31.700 0.064 0.000 0.835 69 E N 3.762 123.900 120.200 -0.103 0.000 2.392 69 E HA 0.029 4.381 4.350 0.004 0.000 0.264 69 E C -0.472 176.032 176.600 -0.160 0.000 1.024 69 E CA -0.060 56.265 56.400 -0.124 0.000 0.903 69 E CB 0.820 30.442 29.700 -0.130 0.000 0.963 69 E HN 0.270 nan 8.360 nan 0.000 0.432 70 L N 3.562 124.683 121.223 -0.170 0.000 3.606 70 L HA 0.302 4.644 4.340 0.004 0.000 0.336 70 L C -0.809 175.925 176.870 -0.227 0.000 1.300 70 L CA -0.203 54.511 54.840 -0.211 0.000 1.050 70 L CB -0.100 41.829 42.059 -0.218 0.000 1.439 70 L HN 0.743 nan 8.230 nan 0.000 0.621 71 L N 1.353 122.440 121.223 -0.227 0.000 2.431 71 L HA -0.177 4.165 4.340 0.004 0.000 0.621 71 L C -0.820 175.972 176.870 -0.129 0.000 1.001 71 L CA 0.919 55.596 54.840 -0.271 0.000 1.325 71 L CB -0.731 41.008 42.059 -0.533 0.000 1.972 71 L HN 0.529 nan 8.230 nan 0.000 0.953 72 K N 2.462 122.851 120.400 -0.019 0.000 2.607 72 K HA 0.870 5.193 4.320 0.004 0.000 0.287 72 K C -1.217 175.520 176.600 0.229 0.000 0.996 72 K CA -1.072 55.262 56.287 0.079 0.000 0.876 72 K CB 2.629 35.130 32.500 0.002 0.000 1.496 72 K HN 0.257 nan 8.250 nan 0.000 0.415 73 F N -2.327 117.639 119.950 0.028 0.000 2.713 73 F HA 0.601 5.130 4.527 0.003 0.000 0.311 73 F C -1.664 174.207 175.800 0.119 0.000 1.141 73 F CA -0.823 57.208 58.000 0.052 0.000 0.939 73 F CB 1.929 40.960 39.000 0.051 0.000 1.325 73 F HN 0.376 nan 8.300 nan 0.000 0.453 74 T N 1.874 116.603 114.554 0.291 0.000 2.892 74 T HA 0.563 4.915 4.350 0.004 0.000 0.311 74 T C -0.620 174.263 174.700 0.305 0.000 1.033 74 T CA -0.543 61.657 62.100 0.166 0.000 0.991 74 T CB 0.381 69.326 68.868 0.129 0.000 0.981 74 T HN 1.012 nan 8.240 nan 0.000 0.457 75 C N 3.104 122.511 119.300 0.178 0.000 2.668 75 C HA 0.815 5.277 4.460 0.004 0.000 0.355 75 C C 0.600 175.606 174.990 0.027 0.000 1.277 75 C CA -1.360 57.672 59.018 0.022 0.000 1.787 75 C CB 0.909 28.470 27.740 -0.297 0.000 2.233 75 C HN 0.860 nan 8.230 nan 0.000 0.495 76 N N 0.976 119.655 118.700 -0.034 0.000 2.354 76 N HA 0.202 4.945 4.740 0.004 0.000 0.246 76 N C 0.954 176.373 175.510 -0.152 0.000 1.285 76 N CA 0.356 53.397 53.050 -0.015 0.000 0.925 76 N CB 1.068 39.493 38.487 -0.104 0.000 1.174 76 N HN 1.035 nan 8.380 nan 0.000 0.478 77 A N 0.141 122.860 122.820 -0.168 0.000 2.067 77 A HA -0.090 4.232 4.320 0.004 0.000 0.219 77 A C 1.599 178.976 177.584 -0.344 0.000 1.158 77 A CA 1.685 53.452 52.037 -0.449 0.000 0.661 77 A CB -0.864 18.057 19.000 -0.132 0.000 0.801 77 A HN 0.860 nan 8.150 nan 0.000 0.452 78 T N -2.514 111.922 114.554 -0.197 0.000 3.069 78 T HA 0.114 4.466 4.350 0.004 0.000 0.252 78 T C 0.692 175.300 174.700 -0.153 0.000 1.053 78 T CA -0.202 61.803 62.100 -0.158 0.000 0.964 78 T CB -0.323 68.467 68.868 -0.129 0.000 1.005 78 T HN 0.551 nan 8.240 nan 0.000 0.532 79 H N 2.668 121.586 119.070 -0.253 0.000 2.897 79 H HA 0.163 4.721 4.556 0.003 0.000 0.347 79 H C -0.364 174.852 175.328 -0.186 0.000 1.068 79 H CA 0.558 56.466 56.048 -0.234 0.000 1.426 79 H CB 0.461 30.064 29.762 -0.265 0.000 1.410 79 H HN 0.339 nan 8.280 nan 0.000 0.597 80 E N 5.213 125.200 120.200 -0.356 0.000 2.152 80 E HA 0.194 4.546 4.350 0.004 0.000 0.285 80 E C -0.114 176.534 176.600 0.080 0.000 1.043 80 E CA -0.456 55.819 56.400 -0.210 0.000 0.839 80 E CB 1.002 30.378 29.700 -0.540 0.000 1.069 80 E HN 0.406 nan 8.360 nan 0.000 0.399 81 L N 3.089 124.371 121.223 0.099 0.000 2.371 81 L HA 0.200 4.542 4.340 0.004 0.000 0.272 81 L C -0.118 176.710 176.870 -0.069 0.000 1.124 81 L CA -0.794 54.106 54.840 0.101 0.000 0.816 81 L CB 0.885 42.983 42.059 0.064 0.000 1.129 81 L HN 0.306 nan 8.230 nan 0.000 0.448 82 V N 4.319 124.194 119.914 -0.065 0.000 2.284 82 V HA 0.168 4.290 4.120 0.004 0.000 0.260 82 V C 0.416 176.323 176.094 -0.312 0.000 1.084 82 V CA -0.533 61.677 62.300 -0.150 0.000 0.894 82 V CB 0.494 32.282 31.823 -0.058 0.000 1.119 82 V HN 0.563 nan 8.190 nan 0.000 0.484 83 V N 2.849 122.448 119.914 -0.526 0.000 3.211 83 V HA 0.826 4.948 4.120 0.004 0.000 0.319 83 V C -0.198 175.417 176.094 -0.798 0.000 1.096 83 V CA -0.972 60.903 62.300 -0.709 0.000 1.029 83 V CB 1.991 33.293 31.823 -0.869 0.000 1.137 83 V HN 0.707 nan 8.190 nan 0.000 0.453 84 R N -0.661 119.318 120.500 -0.869 0.000 2.740 84 R HA 0.783 5.125 4.340 0.004 0.000 0.273 84 R C -1.387 174.481 176.300 -0.720 0.000 0.998 84 R CA -0.208 55.404 56.100 -0.814 0.000 0.900 84 R CB 2.654 32.331 30.300 -1.037 0.000 1.223 84 R HN 1.053 nan 8.270 nan 0.000 0.466 85 T N 3.283 117.733 114.554 -0.174 0.000 3.193 85 T HA 0.338 4.690 4.350 0.004 0.000 0.332 85 T C -2.836 171.930 174.700 0.110 0.000 1.208 85 T CA -1.035 61.099 62.100 0.056 0.000 1.080 85 T CB 2.108 71.249 68.868 0.456 0.000 1.180 85 T HN 0.304 nan 8.240 nan 0.000 0.469 86 P HA 0.214 nan 4.420 nan 0.000 0.267 86 P C -0.505 176.804 177.300 0.015 0.000 1.200 86 P CA -0.213 62.949 63.100 0.103 0.000 0.772 86 P CB 0.476 32.275 31.700 0.165 0.000 0.855 87 R N 1.509 122.014 120.500 0.008 0.000 2.204 87 R HA 0.389 4.731 4.340 0.004 0.000 0.341 87 R C 0.267 176.827 176.300 0.434 0.000 1.035 87 R CA -0.209 55.964 56.100 0.122 0.000 0.887 87 R CB 0.511 30.694 30.300 -0.195 0.000 1.114 87 R HN 0.529 nan 8.270 nan 0.000 0.473 88 S N 1.329 117.423 115.700 0.657 0.000 2.648 88 S HA 0.692 5.164 4.470 0.004 0.000 0.305 88 S C -0.649 173.959 174.600 0.014 0.000 1.094 88 S CA -0.755 57.688 58.200 0.404 0.000 0.983 88 S CB 2.325 65.843 63.200 0.529 0.000 1.101 88 S HN 0.305 nan 8.310 nan 0.000 0.514 89 V N 2.590 122.464 119.914 -0.068 0.000 2.823 89 V HA 0.728 4.850 4.120 0.004 0.000 0.296 89 V C -1.799 174.238 176.094 -0.097 0.000 1.250 89 V CA -0.635 61.526 62.300 -0.231 0.000 0.939 89 V CB 1.773 33.384 31.823 -0.353 0.000 1.062 89 V HN 1.280 nan 8.190 nan 0.000 0.433 90 R N 4.990 125.427 120.500 -0.105 0.000 2.628 90 R HA 0.637 4.979 4.340 0.004 0.000 0.288 90 R C -0.726 175.554 176.300 -0.033 0.000 0.980 90 R CA -0.958 55.115 56.100 -0.046 0.000 0.891 90 R CB 2.107 32.383 30.300 -0.040 0.000 1.188 90 R HN 0.698 nan 8.270 nan 0.000 0.450 91 R N 4.450 124.952 120.500 0.003 0.000 2.296 91 R HA 0.172 4.514 4.340 0.004 0.000 0.327 91 R C -0.558 175.768 176.300 0.043 0.000 1.137 91 R CA -0.414 55.707 56.100 0.035 0.000 1.020 91 R CB 0.572 30.911 30.300 0.066 0.000 1.110 91 R HN 0.655 nan 8.270 nan 0.000 0.499 92 L N 2.828 124.072 121.223 0.034 0.000 2.357 92 L HA 0.423 4.765 4.340 0.004 0.000 0.273 92 L C -1.018 175.876 176.870 0.040 0.000 1.080 92 L CA 0.177 55.032 54.840 0.026 0.000 0.803 92 L CB 1.876 43.942 42.059 0.013 0.000 1.174 92 L HN 0.496 nan 8.230 nan 0.000 0.443 93 S N 5.482 121.186 115.700 0.008 0.000 2.500 93 S HA 0.754 5.226 4.470 0.004 0.000 0.301 93 S C -0.555 174.013 174.600 -0.054 0.000 1.092 93 S CA -0.666 57.514 58.200 -0.033 0.000 1.030 93 S CB 2.338 65.490 63.200 -0.080 0.000 1.031 93 S HN 0.719 nan 8.310 nan 0.000 0.483 94 R N 0.914 121.373 120.500 -0.069 0.000 2.781 94 R HA 0.588 4.930 4.340 0.004 0.000 0.269 94 R C -1.724 174.531 176.300 -0.075 0.000 1.025 94 R CA -0.611 55.454 56.100 -0.059 0.000 0.914 94 R CB 1.721 32.004 30.300 -0.029 0.000 1.236 94 R HN 0.751 nan 8.270 nan 0.000 0.465 95 T N 1.902 116.420 114.554 -0.059 0.000 2.847 95 T HA 0.404 4.756 4.350 0.004 0.000 0.291 95 T C 0.878 175.555 174.700 -0.038 0.000 0.998 95 T CA -0.871 61.195 62.100 -0.057 0.000 0.967 95 T CB 0.855 69.687 68.868 -0.060 0.000 0.954 95 T HN 0.489 nan 8.240 nan 0.000 0.441 96 I N 0.261 120.811 120.570 -0.033 0.000 4.389 96 I HA 0.466 4.638 4.170 0.004 0.000 0.227 96 I C 1.479 177.583 176.117 -0.022 0.000 1.528 96 I CA -1.148 60.138 61.300 -0.023 0.000 1.068 96 I CB -0.193 37.797 38.000 -0.017 0.000 1.669 96 I HN 0.488 nan 8.210 nan 0.000 0.686 97 K N 0.294 120.684 120.400 -0.017 0.000 2.587 97 K HA -0.106 4.216 4.320 0.004 0.000 0.196 97 K C 1.030 177.619 176.600 -0.018 0.000 1.046 97 K CA 1.355 57.633 56.287 -0.015 0.000 0.930 97 K CB -0.269 32.224 32.500 -0.011 0.000 0.771 97 K HN 0.941 nan 8.250 nan 0.000 0.492 98 G N -0.446 108.340 108.800 -0.022 0.000 4.081 98 G HA2 -0.090 3.872 3.960 0.004 0.000 0.192 98 G HA3 -0.090 3.872 3.960 0.004 0.000 0.192 98 G C -0.185 174.695 174.900 -0.033 0.000 0.917 98 G CA -0.021 45.064 45.100 -0.025 0.000 0.915 98 G HN 0.133 nan 8.290 nan 0.000 0.330 103 E N -0.442 119.967 120.200 0.349 0.000 2.393 103 E HA 0.650 5.002 4.350 0.004 0.000 0.278 103 E C -2.388 174.287 176.600 0.126 0.000 1.171 103 E CA -0.638 55.880 56.400 0.197 0.000 0.904 103 E CB 2.249 32.011 29.700 0.104 0.000 1.309 103 E HN 0.461 nan 8.360 nan 0.000 0.423 104 V N 3.104 123.049 119.914 0.051 0.000 2.559 104 V HA 0.392 4.514 4.120 0.004 0.000 0.289 104 V C -0.593 175.459 176.094 -0.071 0.000 1.036 104 V CA -0.520 61.770 62.300 -0.016 0.000 0.887 104 V CB 1.171 32.975 31.823 -0.032 0.000 1.022 104 V HN 0.492 nan 8.190 nan 0.000 0.442 105 I N 4.489 124.994 120.570 -0.108 0.000 2.392 105 I HA 0.767 4.939 4.170 0.004 0.000 0.295 105 I C 0.350 176.296 176.117 -0.285 0.000 0.985 105 I CA -0.222 60.981 61.300 -0.162 0.000 1.221 105 I CB 2.198 40.116 38.000 -0.137 0.000 1.366 105 I HN 0.714 nan 8.210 nan 0.000 0.467 106 T N 1.179 115.540 114.554 -0.322 0.000 2.864 106 T HA 0.553 4.905 4.350 0.004 0.000 0.299 106 T C -0.818 173.727 174.700 -0.258 0.000 1.166 106 T CA -0.688 61.147 62.100 -0.442 0.000 1.007 106 T CB 1.604 70.088 68.868 -0.639 0.000 1.219 106 T HN 0.115 nan 8.240 nan 0.000 0.506 107 F N 1.553 121.551 119.950 0.080 0.000 2.390 107 F HA 0.535 5.065 4.527 0.004 0.000 0.361 107 F C 0.982 177.026 175.800 0.408 0.000 1.124 107 F CA -0.570 57.581 58.000 0.250 0.000 1.149 107 F CB 0.663 39.868 39.000 0.342 0.000 1.160 107 F HN 0.632 nan 8.300 nan 0.000 0.501 111 Q N -0.657 119.089 119.800 -0.090 0.000 2.445 111 Q HA 0.798 5.140 4.340 0.004 0.000 0.281 111 Q C -0.958 175.016 176.000 -0.043 0.000 1.101 111 Q CA -0.967 54.797 55.803 -0.065 0.000 0.833 111 Q CB 2.890 31.598 28.738 -0.050 0.000 1.416 111 Q HN 0.393 nan 8.270 nan 0.000 0.451 112 K N 1.076 121.459 120.400 -0.028 0.000 2.598 112 K HA 0.198 4.520 4.320 0.004 0.000 0.271 112 K C -1.922 174.674 176.600 -0.007 0.000 0.947 112 K CA -0.625 55.654 56.287 -0.015 0.000 0.854 112 K CB 2.108 34.603 32.500 -0.009 0.000 1.401 112 K HN 0.527 nan 8.250 nan 0.000 0.415 113 K N 1.750 122.148 120.400 -0.004 0.000 2.322 113 K HA 0.471 4.793 4.320 0.004 0.000 0.283 113 K C -0.291 176.311 176.600 0.005 0.000 1.042 113 K CA -0.082 56.204 56.287 -0.001 0.000 0.958 113 K CB 1.055 33.554 32.500 -0.002 0.000 0.984 113 K HN 0.608 nan 8.250 nan 0.000 0.473 114 A N 5.487 128.310 122.820 0.006 0.000 2.246 114 A HA 0.374 4.697 4.320 0.004 0.000 0.291 114 A C -1.744 175.847 177.584 0.010 0.000 1.103 114 A CA -1.471 50.572 52.037 0.010 0.000 0.844 114 A CB -0.064 18.942 19.000 0.009 0.000 1.136 114 A HN 0.776 nan 8.150 nan 0.000 0.500 115 P HA -0.109 nan 4.420 nan 0.000 0.216 115 P C -0.203 177.104 177.300 0.010 0.000 1.153 115 P CA 1.745 64.853 63.100 0.014 0.000 0.858 115 P CB -0.149 31.563 31.700 0.019 0.000 0.789 116 D N -2.095 118.310 120.400 0.009 0.000 2.478 116 D HA 0.193 4.835 4.640 0.004 0.000 0.274 116 D C 1.851 178.153 176.300 0.004 0.000 1.234 116 D CA -0.279 53.724 54.000 0.006 0.000 1.069 116 D CB -0.877 39.926 40.800 0.005 0.000 1.113 116 D HN -0.078 nan 8.370 nan 0.000 0.571 117 G N -1.276 107.525 108.800 0.002 0.000 2.422 117 G HA2 -0.239 3.724 3.960 0.004 0.000 0.218 117 G HA3 -0.239 3.724 3.960 0.004 0.000 0.218 117 G C 0.458 175.357 174.900 -0.002 0.000 1.146 117 G CA 0.065 45.165 45.100 -0.000 0.000 0.769 117 G HN 0.370 nan 8.290 nan 0.000 0.547 118 R N 0.240 120.738 120.500 -0.002 0.000 2.669 118 R HA -0.065 4.277 4.340 0.004 0.000 0.283 118 R C -0.560 175.737 176.300 -0.004 0.000 0.851 118 R CA 0.242 56.340 56.100 -0.004 0.000 1.126 118 R CB 0.178 30.475 30.300 -0.005 0.000 0.883 118 R HN 0.074 nan 8.270 nan 0.000 0.418 119 I N 5.011 125.577 120.570 -0.007 0.000 2.337 119 I HA 0.111 4.283 4.170 0.004 0.000 0.285 119 I C 0.361 176.472 176.117 -0.010 0.000 1.041 119 I CA -0.708 60.586 61.300 -0.009 0.000 1.199 119 I CB 0.821 38.814 38.000 -0.012 0.000 1.370 119 I HN 0.309 nan 8.210 nan 0.000 0.470 120 V N 3.269 123.180 119.914 -0.005 0.000 2.567 120 V HA 0.530 4.652 4.120 0.004 0.000 0.289 120 V C 0.289 176.375 176.094 -0.013 0.000 1.049 120 V CA -0.690 61.611 62.300 0.001 0.000 0.969 120 V CB 1.826 33.661 31.823 0.020 0.000 0.995 120 V HN 0.682 nan 8.190 nan 0.000 0.471 121 E N 2.797 122.989 120.200 -0.015 0.000 2.319 121 E HA 0.698 5.050 4.350 0.004 0.000 0.268 121 E C -0.963 175.578 176.600 -0.097 0.000 1.050 121 E CA -0.409 55.949 56.400 -0.070 0.000 0.878 121 E CB 1.529 31.190 29.700 -0.064 0.000 1.066 121 E HN 0.775 nan 8.360 nan 0.000 0.406 122 L N -1.545 119.513 121.223 -0.275 0.000 3.199 122 L HA 0.280 4.622 4.340 0.004 0.000 0.300 122 L C -1.378 175.144 176.870 -0.580 0.000 0.915 122 L CA -1.040 53.522 54.840 -0.464 0.000 1.051 122 L CB -0.120 41.897 42.059 -0.069 0.000 1.631 122 L HN 0.163 nan 8.230 nan 0.000 0.369 123 V N -0.213 119.322 119.914 -0.632 0.000 2.617 123 V HA 0.789 4.911 4.120 0.004 0.000 0.298 123 V C -0.078 175.963 176.094 -0.089 0.000 1.048 123 V CA -0.538 61.513 62.300 -0.414 0.000 0.964 123 V CB 1.346 32.917 31.823 -0.420 0.000 1.004 123 V HN 0.714 nan 8.190 nan 0.000 0.466 124 K N 1.665 122.071 120.400 0.009 0.000 2.502 124 K HA 0.416 4.738 4.320 0.004 0.000 0.257 124 K C -0.850 175.838 176.600 0.146 0.000 0.938 124 K CA -0.794 55.540 56.287 0.079 0.000 0.819 124 K CB 2.841 35.346 32.500 0.009 0.000 1.333 124 K HN 0.761 nan 8.250 nan 0.000 0.434 125 E N 2.140 122.412 120.200 0.121 0.000 2.290 125 E HA 0.143 4.495 4.350 0.004 0.000 0.277 125 E C -1.211 175.365 176.600 -0.039 0.000 1.035 125 E CA -0.245 56.154 56.400 -0.001 0.000 0.873 125 E CB 0.942 30.609 29.700 -0.056 0.000 1.029 125 E HN 0.175 nan 8.360 nan 0.000 0.419 126 V N 4.230 124.104 119.914 -0.067 0.000 2.407 126 V HA 0.160 4.282 4.120 0.004 0.000 0.291 126 V C 0.043 176.095 176.094 -0.069 0.000 1.018 126 V CA -0.479 61.792 62.300 -0.048 0.000 0.842 126 V CB 1.637 33.451 31.823 -0.015 0.000 0.996 126 V HN 0.657 nan 8.190 nan 0.000 0.426 127 S N 5.506 121.175 115.700 -0.052 0.000 2.654 127 S HA 0.814 5.286 4.470 0.004 0.000 0.283 127 S C -0.835 173.754 174.600 -0.019 0.000 1.180 127 S CA -0.633 57.542 58.200 -0.041 0.000 1.021 127 S CB 0.744 63.926 63.200 -0.031 0.000 1.018 127 S HN 0.784 nan 8.310 nan 0.000 0.532 128 K N 1.512 121.910 120.400 -0.004 0.000 2.589 128 K HA 0.289 4.611 4.320 0.004 0.000 0.298 128 K C -1.648 174.984 176.600 0.054 0.000 1.136 128 K CA -0.537 55.758 56.287 0.013 0.000 1.020 128 K CB 0.100 32.594 32.500 -0.010 0.000 1.345 128 K HN 0.657 nan 8.250 nan 0.000 0.478 129 S N 1.843 117.606 115.700 0.105 0.000 2.564 129 S HA 0.775 5.247 4.470 0.004 0.000 0.274 129 S C -0.421 174.370 174.600 0.318 0.000 1.124 129 S CA -0.824 57.516 58.200 0.234 0.000 0.869 129 S CB 1.285 64.597 63.200 0.186 0.000 1.105 129 S HN 0.624 nan 8.310 nan 0.000 0.472 130 Y N -1.099 119.256 120.300 0.091 0.000 2.675 130 Y HA 0.882 5.434 4.550 0.004 0.000 0.328 130 Y C -3.082 172.920 175.900 0.170 0.000 1.092 130 Y CA -3.231 54.924 58.100 0.090 0.000 1.190 130 Y CB -0.180 38.306 38.460 0.043 0.000 1.350 130 Y HN 0.338 nan 8.280 nan 0.000 0.525 131 P HA 0.231 nan 4.420 nan 0.000 0.276 131 P C 0.539 177.767 177.300 -0.120 0.000 1.235 131 P CA -0.031 63.039 63.100 -0.051 0.000 0.772 131 P CB 0.899 32.606 31.700 0.011 0.000 0.871 132 I N 0.274 120.764 120.570 -0.134 0.000 2.229 132 I HA -0.297 3.875 4.170 0.004 0.000 0.250 132 I C 1.390 177.550 176.117 0.072 0.000 1.096 132 I CA 1.327 62.507 61.300 -0.200 0.000 1.358 132 I CB -0.739 37.036 38.000 -0.376 0.000 1.047 132 I HN 0.432 nan 8.210 nan 0.000 0.422 137 E N -0.308 119.854 120.200 -0.063 0.000 2.301 137 E HA -0.302 4.050 4.350 0.004 0.000 0.202 137 E C 1.639 178.164 176.600 -0.125 0.000 1.017 137 E CA 1.428 57.786 56.400 -0.069 0.000 0.831 137 E CB 0.064 29.736 29.700 -0.047 0.000 0.742 137 E HN 0.256 nan 8.360 nan 0.000 0.491 138 R N 1.232 121.612 120.500 -0.200 0.000 2.126 138 R HA -0.181 4.161 4.340 0.004 0.000 0.224 138 R C 2.175 178.277 176.300 -0.330 0.000 1.128 138 R CA 2.180 58.044 56.100 -0.392 0.000 0.895 138 R CB -1.078 28.639 30.300 -0.973 0.000 0.817 138 R HN 0.060 nan 8.270 nan 0.000 0.435 139 A N 0.399 123.023 122.820 -0.327 0.000 1.971 139 A HA -0.320 4.002 4.320 0.004 0.000 0.222 139 A C 1.966 179.507 177.584 -0.071 0.000 1.182 139 A CA 2.383 54.349 52.037 -0.118 0.000 0.649 139 A CB -1.152 17.879 19.000 0.052 0.000 0.818 139 A HN 0.668 nan 8.150 nan 0.000 0.458 140 N N -0.280 118.378 118.700 -0.070 0.000 2.022 140 N HA -0.130 4.613 4.740 0.004 0.000 0.194 140 N C 1.701 177.188 175.510 -0.039 0.000 1.057 140 N CA 1.774 54.803 53.050 -0.034 0.000 0.849 140 N CB -0.446 38.025 38.487 -0.028 0.000 1.044 140 N HN 0.654 nan 8.380 nan 0.000 0.424 141 E N 0.528 120.690 120.200 -0.063 0.000 2.086 141 E HA -0.216 4.136 4.350 0.004 0.000 0.200 141 E C 1.815 178.387 176.600 -0.046 0.000 1.012 141 E CA 0.743 57.111 56.400 -0.054 0.000 0.812 141 E CB -0.377 29.278 29.700 -0.076 0.000 0.743 141 E HN 0.297 nan 8.360 nan 0.000 0.453 142 L N 0.689 121.862 121.223 -0.084 0.000 2.556 142 L HA -0.176 4.166 4.340 0.004 0.000 0.230 142 L C 1.661 178.521 176.870 -0.016 0.000 1.163 142 L CA 0.441 55.240 54.840 -0.067 0.000 0.819 142 L CB 0.143 42.132 42.059 -0.118 0.000 0.939 142 L HN 0.043 nan 8.230 nan 0.000 0.452 143 V N -1.829 118.085 119.914 -0.000 0.000 3.001 143 V HA -0.100 4.022 4.120 0.004 0.000 0.228 143 V C 2.010 178.152 176.094 0.080 0.000 1.204 143 V CA 0.716 63.038 62.300 0.035 0.000 1.247 143 V CB 0.278 32.109 31.823 0.014 0.000 1.093 143 V HN 0.284 nan 8.190 nan 0.000 0.504 144 E N 0.566 120.793 120.200 0.046 0.000 2.172 144 E HA -0.331 4.021 4.350 0.004 0.000 0.213 144 E C 2.205 178.844 176.600 0.065 0.000 1.051 144 E CA 2.307 58.735 56.400 0.047 0.000 0.860 144 E CB -0.129 29.583 29.700 0.021 0.000 0.755 144 E HN 0.526 nan 8.360 nan 0.000 0.462 145 S N -0.455 115.281 115.700 0.061 0.000 2.377 145 S HA -0.249 4.223 4.470 0.004 0.000 0.224 145 S C 1.607 176.275 174.600 0.113 0.000 1.042 145 S CA 1.642 59.882 58.200 0.066 0.000 1.086 145 S CB -0.772 62.462 63.200 0.056 0.000 0.995 145 S HN 0.479 nan 8.310 nan 0.000 0.428 146 Y N 2.446 122.755 120.300 0.015 0.000 2.228 146 Y HA -0.220 4.332 4.550 0.003 0.000 0.285 146 Y C 2.338 178.255 175.900 0.029 0.000 1.178 146 Y CA 1.586 59.707 58.100 0.034 0.000 1.202 146 Y CB -0.044 38.441 38.460 0.042 0.000 0.974 146 Y HN 0.130 nan 8.280 nan 0.000 0.527 147 R N -0.197 120.422 120.500 0.199 0.000 2.153 147 R HA -0.046 4.296 4.340 0.004 0.000 0.218 147 R C 1.157 177.462 176.300 0.008 0.000 1.072 147 R CA 1.219 57.381 56.100 0.104 0.000 0.990 147 R CB -0.108 30.255 30.300 0.105 0.000 0.889 147 R HN 0.249 nan 8.270 nan 0.000 0.452 148 K N 0.073 120.477 120.400 0.006 0.000 2.437 148 K HA 0.218 4.540 4.320 0.004 0.000 0.205 148 K C 0.463 177.043 176.600 -0.034 0.000 1.026 148 K CA -0.075 56.203 56.287 -0.014 0.000 1.153 148 K CB 1.346 33.845 32.500 -0.000 0.000 0.863 148 K HN 0.007 nan 8.250 nan 0.000 0.502 149 A N 0.614 123.393 122.820 -0.069 0.000 2.577 149 A HA 0.325 4.647 4.320 0.004 0.000 0.280 149 A C 0.055 177.587 177.584 -0.087 0.000 1.331 149 A CA -0.127 51.867 52.037 -0.072 0.000 0.935 149 A CB 0.203 19.154 19.000 -0.081 0.000 1.082 149 A HN 0.102 nan 8.150 nan 0.000 0.525 150 S N -1.442 114.206 115.700 -0.087 0.000 2.710 150 S HA 0.181 4.653 4.470 0.004 0.000 0.274 150 S C -0.495 174.051 174.600 -0.090 0.000 1.029 150 S CA -0.302 57.847 58.200 -0.084 0.000 0.864 150 S CB 0.067 63.198 63.200 -0.116 0.000 1.103 150 S HN 0.239 nan 8.310 nan 0.000 0.460 151 N N 1.182 119.831 118.700 -0.086 0.000 2.517 151 N HA 0.161 4.903 4.740 0.004 0.000 0.202 151 N C -0.365 175.055 175.510 -0.150 0.000 1.042 151 N CA 0.187 53.180 53.050 -0.095 0.000 0.952 151 N CB -0.531 37.911 38.487 -0.075 0.000 1.211 151 N HN 0.574 nan 8.380 nan 0.000 0.458 152 K N 1.264 121.561 120.400 -0.172 0.000 2.604 152 K HA -0.047 4.275 4.320 0.004 0.000 0.278 152 K C 0.356 176.752 176.600 -0.339 0.000 0.975 152 K CA 0.182 56.282 56.287 -0.311 0.000 1.066 152 K CB 0.370 32.740 32.500 -0.216 0.000 0.840 152 K HN 0.268 nan 8.250 nan 0.000 0.491 153 A N 3.253 125.801 122.820 -0.454 0.000 2.423 153 A HA 0.113 4.435 4.320 0.004 0.000 0.246 153 A C -0.577 176.890 177.584 -0.195 0.000 1.278 153 A CA 0.160 52.035 52.037 -0.270 0.000 0.903 153 A CB -0.170 18.722 19.000 -0.180 0.000 0.997 153 A HN 0.660 nan 8.150 nan 0.000 0.510 154 Y N -4.819 115.360 120.300 -0.201 0.000 2.705 154 Y HA 0.776 5.328 4.550 0.004 0.000 0.332 154 Y C -1.555 174.173 175.900 -0.285 0.000 1.221 154 Y CA -3.493 54.465 58.100 -0.236 0.000 1.059 154 Y CB 0.062 38.500 38.460 -0.037 0.000 1.298 154 Y HN -0.121 nan 8.280 nan 0.000 0.459 155 F N 1.141 121.328 119.950 0.396 0.000 2.436 155 F HA 0.522 5.051 4.527 0.003 0.000 0.340 155 F C 0.008 175.962 175.800 0.256 0.000 1.113 155 F CA -1.049 57.134 58.000 0.304 0.000 1.022 155 F CB 1.906 41.015 39.000 0.180 0.000 1.128 155 F HN 0.440 nan 8.300 nan 0.000 0.466 156 E N 3.675 124.113 120.200 0.397 0.000 2.092 156 E HA 0.320 4.672 4.350 0.004 0.000 0.271 156 E C -1.235 175.548 176.600 0.306 0.000 0.919 156 E CA -0.448 56.035 56.400 0.139 0.000 0.760 156 E CB 1.556 31.298 29.700 0.070 0.000 1.106 156 E HN 0.691 nan 8.360 nan 0.000 0.408 157 W N 1.789 123.067 121.300 -0.036 0.000 3.025 157 W HA 0.493 5.155 4.660 0.004 0.000 0.343 157 W C -1.224 175.271 176.519 -0.040 0.000 1.246 157 W CA -0.794 56.536 57.345 -0.025 0.000 1.178 157 W CB 0.418 29.860 29.460 -0.029 0.000 1.463 157 W HN 0.241 nan 8.180 nan 0.000 0.578 158 T N 0.887 115.396 114.554 -0.075 0.000 2.940 158 T HA 0.792 5.144 4.350 0.004 0.000 0.288 158 T C -1.056 173.562 174.700 -0.137 0.000 1.033 158 T CA -0.791 61.165 62.100 -0.240 0.000 1.033 158 T CB 2.000 70.782 68.868 -0.143 0.000 1.079 158 T HN 1.160 nan 8.240 nan 0.000 0.496 159 I N 0.121 120.594 120.570 -0.162 0.000 2.710 159 I HA 0.360 4.532 4.170 0.004 0.000 0.290 159 I C -1.112 174.987 176.117 -0.030 0.000 1.318 159 I CA -0.717 60.576 61.300 -0.011 0.000 1.045 159 I CB 2.077 40.139 38.000 0.105 0.000 1.307 159 I HN 0.798 nan 8.210 nan 0.000 0.424 160 E N 5.406 125.587 120.200 -0.032 0.000 2.360 160 E HA 0.290 4.642 4.350 0.004 0.000 0.269 160 E C 1.035 177.599 176.600 -0.060 0.000 1.022 160 E CA 0.440 56.803 56.400 -0.061 0.000 0.887 160 E CB 1.449 31.094 29.700 -0.093 0.000 0.990 160 E HN 0.732 nan 8.360 nan 0.000 0.426 161 A N 4.586 127.335 122.820 -0.118 0.000 1.873 161 A HA -0.367 3.955 4.320 0.004 0.000 0.219 161 A C 1.992 179.479 177.584 -0.161 0.000 1.269 161 A CA 2.706 54.618 52.037 -0.207 0.000 0.671 161 A CB -0.810 17.788 19.000 -0.670 0.000 0.842 161 A HN 0.845 nan 8.150 nan 0.000 0.460 162 R N -0.592 119.731 120.500 -0.294 0.000 2.276 162 R HA -0.150 4.192 4.340 0.004 0.000 0.243 162 R C 0.666 176.986 176.300 0.033 0.000 1.161 162 R CA 2.046 58.111 56.100 -0.057 0.000 1.007 162 R CB -0.662 29.595 30.300 -0.070 0.000 0.867 162 R HN 0.502 nan 8.270 nan 0.000 0.472 163 D N -0.368 120.045 120.400 0.020 0.000 2.389 163 D HA 0.027 4.669 4.640 0.004 0.000 0.206 163 D C 1.500 177.847 176.300 0.078 0.000 1.055 163 D CA 0.044 54.074 54.000 0.050 0.000 0.856 163 D CB 0.088 40.915 40.800 0.045 0.000 0.957 163 D HN 0.125 nan 8.370 nan 0.000 0.509 164 L N 1.831 123.106 121.223 0.088 0.000 2.051 164 L HA -0.265 4.077 4.340 0.004 0.000 0.214 164 L C 2.309 179.226 176.870 0.078 0.000 1.076 164 L CA 1.795 56.691 54.840 0.094 0.000 0.758 164 L CB -0.860 41.247 42.059 0.081 0.000 0.890 164 L HN -0.002 nan 8.230 nan 0.000 0.433 165 S N -1.171 114.573 115.700 0.074 0.000 2.402 165 S HA -0.225 4.247 4.470 0.004 0.000 0.233 165 S C 1.785 176.416 174.600 0.051 0.000 1.030 165 S CA 1.519 59.752 58.200 0.055 0.000 1.003 165 S CB -0.892 62.343 63.200 0.059 0.000 0.813 165 S HN 0.345 nan 8.310 nan 0.000 0.477 166 L N 0.975 122.232 121.223 0.057 0.000 2.456 166 L HA 0.292 4.635 4.340 0.004 0.000 0.224 166 L C 0.943 177.848 176.870 0.058 0.000 1.148 166 L CA 0.480 55.350 54.840 0.049 0.000 0.825 166 L CB -1.276 40.810 42.059 0.046 0.000 0.937 166 L HN 0.324 nan 8.230 nan 0.000 0.450 167 L N -0.480 120.790 121.223 0.078 0.000 2.461 167 L HA 0.205 4.547 4.340 0.004 0.000 0.272 167 L C 1.486 178.405 176.870 0.082 0.000 1.197 167 L CA -0.082 54.816 54.840 0.098 0.000 0.836 167 L CB 0.321 42.459 42.059 0.132 0.000 1.105 167 L HN 0.242 nan 8.230 nan 0.000 0.477 168 G N 0.983 109.839 108.800 0.094 0.000 2.443 168 G HA2 -0.019 3.943 3.960 0.004 0.000 0.286 168 G HA3 -0.019 3.943 3.960 0.004 0.000 0.286 168 G C 0.814 175.771 174.900 0.095 0.000 1.393 168 G CA 0.170 45.320 45.100 0.084 0.000 1.080 168 G HN 0.641 nan 8.290 nan 0.000 0.566 169 S N -2.288 113.466 115.700 0.090 0.000 2.510 169 S HA 0.081 4.553 4.470 0.004 0.000 0.230 169 S C 1.837 176.576 174.600 0.230 0.000 1.066 169 S CA 0.362 58.630 58.200 0.114 0.000 0.941 169 S CB -0.241 63.002 63.200 0.071 0.000 0.829 169 S HN 0.585 nan 8.310 nan 0.000 0.530 170 H N 0.256 119.409 119.070 0.137 0.000 2.293 170 H HA -0.054 4.505 4.556 0.004 0.000 0.300 170 H C 2.107 177.613 175.328 0.295 0.000 1.082 170 H CA 1.625 57.801 56.048 0.214 0.000 1.308 170 H CB 0.038 29.945 29.762 0.242 0.000 1.375 170 H HN 0.189 nan 8.280 nan 0.000 0.495 171 V N 0.959 121.167 119.914 0.489 0.000 2.343 171 V HA -0.248 3.874 4.120 0.004 0.000 0.247 171 V C 2.426 178.630 176.094 0.183 0.000 1.051 171 V CA 1.821 64.297 62.300 0.293 0.000 1.036 171 V CB -0.486 31.504 31.823 0.279 0.000 0.654 171 V HN 0.249 nan 8.190 nan 0.000 0.451 172 R N 0.905 121.511 120.500 0.178 0.000 2.117 172 R HA -0.157 4.185 4.340 0.004 0.000 0.243 172 R C 2.139 178.495 176.300 0.093 0.000 1.143 172 R CA 1.716 57.890 56.100 0.123 0.000 0.968 172 R CB -0.504 29.844 30.300 0.080 0.000 0.863 172 R HN 0.477 nan 8.270 nan 0.000 0.444 173 K N -0.903 119.551 120.400 0.089 0.000 2.116 173 K HA 0.082 4.404 4.320 0.004 0.000 0.203 173 K C 1.839 178.467 176.600 0.047 0.000 1.052 173 K CA 1.040 57.337 56.287 0.017 0.000 0.952 173 K CB -0.032 32.455 32.500 -0.022 0.000 0.729 173 K HN 0.237 nan 8.250 nan 0.000 0.446 174 A N 1.205 124.096 122.820 0.119 0.000 2.172 174 A HA -0.042 4.280 4.320 0.004 0.000 0.216 174 A C 0.863 178.677 177.584 0.385 0.000 1.154 174 A CA 0.913 53.071 52.037 0.201 0.000 0.701 174 A CB -0.302 18.693 19.000 -0.009 0.000 0.789 174 A HN 0.131 nan 8.150 nan 0.000 0.465 175 T N 0.860 115.597 114.554 0.304 0.000 2.780 175 T HA 0.502 4.854 4.350 0.004 0.000 0.294 175 T C -0.484 174.428 174.700 0.354 0.000 0.949 175 T CA 0.049 62.284 62.100 0.224 0.000 1.074 175 T CB 0.126 69.105 68.868 0.185 0.000 0.910 175 T HN 0.420 nan 8.240 nan 0.000 0.501 176 Y N 0.625 120.940 120.300 0.026 0.000 2.634 176 Y HA 0.734 5.287 4.550 0.003 0.000 0.340 176 Y C -0.027 175.581 175.900 -0.486 0.000 1.058 176 Y CA -1.448 56.504 58.100 -0.247 0.000 1.081 176 Y CB 1.112 39.157 38.460 -0.692 0.000 1.295 176 Y HN 0.397 nan 8.280 nan 0.000 0.487 177 Q N 0.306 119.669 119.800 -0.727 0.000 2.448 177 Q HA 0.717 5.059 4.340 0.004 0.000 0.192 177 Q C -0.868 174.976 176.000 -0.259 0.000 1.001 177 Q CA -0.728 54.656 55.803 -0.697 0.000 1.018 177 Q CB 2.030 30.177 28.738 -0.986 0.000 1.290 177 Q HN 0.931 nan 8.270 nan 0.000 0.517 178 T N -1.945 112.651 114.554 0.070 0.000 2.816 178 T HA 0.599 4.951 4.350 0.004 0.000 0.299 178 T C -1.603 173.262 174.700 0.275 0.000 1.230 178 T CA -0.825 61.401 62.100 0.210 0.000 1.007 178 T CB 1.002 69.868 68.868 -0.005 0.000 1.289 178 T HN 0.596 nan 8.240 nan 0.000 0.508 179 Y N -0.276 120.074 120.300 0.083 0.000 2.361 179 Y HA 0.839 5.391 4.550 0.004 0.000 0.328 179 Y C -0.580 175.308 175.900 -0.021 0.000 1.044 179 Y CA -1.630 56.453 58.100 -0.029 0.000 1.085 179 Y CB 0.898 39.286 38.460 -0.119 0.000 1.194 179 Y HN 1.022 nan 8.280 nan 0.000 0.438 180 A N 6.235 129.065 122.820 0.017 0.000 2.327 180 A HA 0.719 5.041 4.320 0.004 0.000 0.283 180 A C -2.463 175.147 177.584 0.043 0.000 1.127 180 A CA -1.984 50.038 52.037 -0.025 0.000 0.810 180 A CB 0.123 19.118 19.000 -0.007 0.000 1.066 180 A HN 0.637 nan 8.150 nan 0.000 0.492 181 P HA 0.056 nan 4.420 nan 0.000 0.269 181 P C -0.508 176.829 177.300 0.061 0.000 1.217 181 P CA 0.031 63.169 63.100 0.063 0.000 0.783 181 P CB 0.473 32.202 31.700 0.048 0.000 0.898 182 I N 2.968 123.576 120.570 0.063 0.000 2.294 182 I HA 0.082 4.254 4.170 0.004 0.000 0.295 182 I C 1.664 177.836 176.117 0.092 0.000 1.098 182 I CA -0.021 61.322 61.300 0.070 0.000 1.277 182 I CB -0.038 37.989 38.000 0.047 0.000 1.434 182 I HN 0.341 nan 8.210 nan 0.000 0.498 183 L N 6.204 127.487 121.223 0.099 0.000 2.446 183 L HA 0.028 4.370 4.340 0.004 0.000 0.219 183 L C 0.987 177.920 176.870 0.105 0.000 1.116 183 L CA 0.054 54.945 54.840 0.084 0.000 0.844 183 L CB -0.227 41.865 42.059 0.055 0.000 0.970 183 L HN 0.466 nan 8.230 nan 0.000 0.457 184 Y N 2.155 122.467 120.300 0.019 0.000 2.652 184 Y HA -0.076 4.476 4.550 0.004 0.000 0.344 184 Y C 0.174 176.091 175.900 0.029 0.000 1.254 184 Y CA 0.414 58.527 58.100 0.021 0.000 1.480 184 Y CB 0.448 38.919 38.460 0.019 0.000 1.345 184 Y HN 0.043 nan 8.280 nan 0.000 0.617 185 E N 4.670 124.742 120.200 -0.213 0.000 2.265 185 E HA 0.178 4.530 4.350 0.004 0.000 0.262 185 E C -1.387 175.261 176.600 0.080 0.000 0.889 185 E CA -0.706 55.719 56.400 0.042 0.000 0.789 185 E CB 1.340 31.024 29.700 -0.026 0.000 1.221 185 E HN 0.718 nan 8.360 nan 0.000 0.414 186 N N 1.299 120.218 118.700 0.365 0.000 2.476 186 N HA 0.202 4.944 4.740 0.004 0.000 0.276 186 N C -1.058 174.615 175.510 0.271 0.000 1.204 186 N CA -0.535 52.739 53.050 0.374 0.000 0.974 186 N CB 0.802 39.528 38.487 0.398 0.000 1.204 186 N HN 0.363 nan 8.380 nan 0.000 0.543 187 D N -0.466 120.088 120.400 0.257 0.000 2.861 187 D HA 0.045 4.687 4.640 0.004 0.000 0.357 187 D C -0.128 176.372 176.300 0.334 0.000 1.250 187 D CA -0.252 53.904 54.000 0.260 0.000 0.802 187 D CB -0.092 40.747 40.800 0.066 0.000 1.141 187 D HN 0.512 nan 8.370 nan 0.000 0.489 188 H N -0.008 119.245 119.070 0.305 0.000 2.526 188 H HA 0.144 4.701 4.556 0.003 0.000 0.274 188 H C -0.299 175.199 175.328 0.283 0.000 0.999 188 H CA -0.206 55.961 56.048 0.199 0.000 1.157 188 H CB 0.066 29.881 29.762 0.089 0.000 1.407 188 H HN 0.356 nan 8.280 nan 0.000 0.568 189 F N -0.622 119.569 119.950 0.402 0.000 2.602 189 F HA 0.100 4.629 4.527 0.003 0.000 0.284 189 F C 1.499 177.503 175.800 0.340 0.000 1.111 189 F CA -0.237 58.006 58.000 0.405 0.000 1.405 189 F CB -0.499 38.785 39.000 0.472 0.000 1.121 189 F HN 0.034 nan 8.300 nan 0.000 0.603 190 F N 1.840 121.885 119.950 0.158 0.000 2.037 190 F HA -0.072 4.457 4.527 0.003 0.000 0.291 190 F C 2.234 178.003 175.800 -0.053 0.000 1.137 190 F CA 2.136 60.141 58.000 0.010 0.000 1.178 190 F CB -0.908 38.147 39.000 0.091 0.000 0.995 190 F HN -0.138 nan 8.300 nan 0.000 0.472 191 D N -0.367 120.358 120.400 0.542 0.000 2.172 191 D HA -0.274 4.368 4.640 0.004 0.000 0.196 191 D C 0.940 177.240 176.300 -0.001 0.000 0.999 191 D CA 1.339 55.503 54.000 0.272 0.000 0.856 191 D CB -1.102 39.773 40.800 0.125 0.000 0.934 191 D HN 0.372 nan 8.370 nan 0.000 0.453 195 K N 1.230 121.411 120.400 -0.364 0.000 2.611 195 K HA 0.163 4.485 4.320 0.004 0.000 0.193 195 K C -0.156 176.205 176.600 -0.398 0.000 1.026 195 K CA 0.707 56.805 56.287 -0.314 0.000 1.063 195 K CB 0.294 32.641 32.500 -0.255 0.000 0.839 195 K HN 0.174 nan 8.250 nan 0.000 0.505 196 S N -0.637 114.775 115.700 -0.481 0.000 3.070 196 S HA 0.141 4.613 4.470 0.004 0.000 0.320 196 S C -1.439 172.915 174.600 -0.410 0.000 1.215 196 S CA -0.905 57.019 58.200 -0.459 0.000 0.956 196 S CB 0.784 63.628 63.200 -0.593 0.000 1.337 196 S HN 0.182 nan 8.310 nan 0.000 0.639 197 K N 0.791 120.986 120.400 -0.342 0.000 2.467 197 K HA -0.187 4.135 4.320 0.004 0.000 0.249 197 K C -1.071 175.439 176.600 -0.149 0.000 1.077 197 K CA 0.709 56.858 56.287 -0.231 0.000 1.115 197 K CB -0.180 32.312 32.500 -0.013 0.000 0.707 197 K HN 0.472 nan 8.250 nan 0.000 0.422 198 F N 5.132 125.071 119.950 -0.018 0.000 2.659 198 F HA 0.039 4.568 4.527 0.003 0.000 0.356 198 F C 1.137 176.993 175.800 0.093 0.000 1.273 198 F CA -0.285 57.733 58.000 0.029 0.000 1.243 198 F CB -1.055 37.954 39.000 0.016 0.000 1.683 198 F HN 0.356 nan 8.300 nan 0.000 0.679 199 H N 2.959 122.067 119.070 0.063 0.000 2.544 199 H HA 0.568 5.126 4.556 0.004 0.000 0.365 199 H C -0.510 174.820 175.328 0.002 0.000 1.268 199 H CA -1.769 54.287 56.048 0.013 0.000 1.400 199 H CB 1.012 30.732 29.762 -0.071 0.000 1.538 199 H HN 0.523 nan 8.280 nan 0.000 0.597 200 L N 0.166 121.167 121.223 -0.370 0.000 2.329 200 L HA 0.642 4.984 4.340 0.004 0.000 0.279 200 L C -0.441 176.059 176.870 -0.617 0.000 1.014 200 L CA -0.682 53.904 54.840 -0.423 0.000 0.814 200 L CB 2.033 43.985 42.059 -0.177 0.000 1.257 200 L HN 0.776 nan 8.230 nan 0.000 0.424 201 T N -0.038 114.179 114.554 -0.561 0.000 2.876 201 T HA 0.632 4.984 4.350 0.004 0.000 0.277 201 T C 0.718 175.337 174.700 -0.135 0.000 0.997 201 T CA -0.470 61.430 62.100 -0.333 0.000 0.966 201 T CB 1.454 70.192 68.868 -0.217 0.000 1.312 201 T HN 0.759 nan 8.240 nan 0.000 0.598 202 I N -1.734 118.805 120.570 -0.051 0.000 3.441 202 I HA -0.184 3.988 4.170 0.004 0.000 0.267 202 I C 0.260 176.380 176.117 0.006 0.000 1.003 202 I CA 1.286 62.581 61.300 -0.009 0.000 0.619 202 I CB -2.039 35.945 38.000 -0.026 0.000 3.948 202 I HN 0.871 nan 8.210 nan 0.000 1.031 203 E N -0.024 120.170 120.200 -0.010 0.000 2.614 203 E HA 0.359 4.712 4.350 0.004 0.000 0.192 203 E C 1.352 177.963 176.600 0.019 0.000 0.930 203 E CA 0.705 57.108 56.400 0.005 0.000 1.346 203 E CB -0.894 28.772 29.700 -0.057 0.000 1.252 203 E HN 0.298 nan 8.360 nan 0.000 0.647 204 G N 2.908 111.706 108.800 -0.003 0.000 2.721 204 G HA2 -0.271 3.691 3.960 0.004 0.000 0.218 204 G HA3 -0.271 3.691 3.960 0.004 0.000 0.218 204 G C -0.776 174.174 174.900 0.083 0.000 1.265 204 G CA 1.506 46.612 45.100 0.009 0.000 0.796 204 G HN 0.282 nan 8.290 nan 0.000 0.620 205 P HA -0.111 nan 4.420 nan 0.000 0.219 205 P C 1.698 179.306 177.300 0.514 0.000 1.144 205 P CA 1.505 64.746 63.100 0.234 0.000 0.806 205 P CB 0.007 31.840 31.700 0.221 0.000 0.771 206 K N 0.309 120.899 120.400 0.316 0.000 1.986 206 K HA -0.102 4.220 4.320 0.004 0.000 0.215 206 K C 1.941 178.753 176.600 0.353 0.000 1.033 206 K CA 2.046 58.519 56.287 0.310 0.000 0.962 206 K CB -1.007 31.610 32.500 0.196 0.000 0.755 206 K HN -0.002 nan 8.250 nan 0.000 0.444 207 V N 0.856 120.911 119.914 0.235 0.000 2.428 207 V HA -0.253 3.869 4.120 0.004 0.000 0.255 207 V C 2.389 178.725 176.094 0.402 0.000 1.080 207 V CA 1.895 64.392 62.300 0.329 0.000 1.083 207 V CB -0.960 30.861 31.823 -0.004 0.000 0.665 207 V HN 0.396 nan 8.190 nan 0.000 0.461 208 L N 1.766 123.196 121.223 0.344 0.000 1.976 208 L HA 0.037 4.379 4.340 0.004 0.000 0.209 208 L C 2.735 179.861 176.870 0.427 0.000 1.071 208 L CA 2.602 57.666 54.840 0.373 0.000 0.746 208 L CB -1.514 40.785 42.059 0.400 0.000 0.890 208 L HN 0.328 nan 8.230 nan 0.000 0.432 209 A N -1.358 121.771 122.820 0.516 0.000 1.892 209 A HA -0.351 3.971 4.320 0.004 0.000 0.218 209 A C 2.363 180.114 177.584 0.277 0.000 1.188 209 A CA 2.251 54.497 52.037 0.348 0.000 0.631 209 A CB -1.474 17.670 19.000 0.240 0.000 0.822 209 A HN 0.681 nan 8.150 nan 0.000 0.447 210 Y N -0.065 120.341 120.300 0.177 0.000 2.128 210 Y HA -0.223 4.329 4.550 0.004 0.000 0.284 210 Y C 2.015 177.900 175.900 -0.024 0.000 1.154 210 Y CA 2.045 60.173 58.100 0.046 0.000 1.149 210 Y CB -0.295 38.215 38.460 0.082 0.000 0.976 210 Y HN 0.223 nan 8.280 nan 0.000 0.505 211 L N -0.100 121.304 121.223 0.301 0.000 2.017 211 L HA -0.239 4.103 4.340 0.004 0.000 0.208 211 L C 2.376 179.272 176.870 0.044 0.000 1.073 211 L CA 1.596 56.542 54.840 0.177 0.000 0.745 211 L CB -1.293 40.952 42.059 0.309 0.000 0.894 211 L HN 0.285 nan 8.230 nan 0.000 0.432 212 L N -0.950 120.309 121.223 0.060 0.000 2.129 212 L HA -0.196 4.146 4.340 0.004 0.000 0.212 212 L C 2.416 179.265 176.870 -0.035 0.000 1.087 212 L CA 1.320 56.167 54.840 0.011 0.000 0.757 212 L CB -1.224 40.850 42.059 0.025 0.000 0.896 212 L HN 0.406 nan 8.230 nan 0.000 0.434 213 G N -0.097 108.424 108.800 -0.465 0.000 2.556 213 G HA2 -0.164 3.798 3.960 0.004 0.000 0.215 213 G HA3 -0.164 3.798 3.960 0.004 0.000 0.215 213 G C 1.460 176.017 174.900 -0.573 0.000 1.258 213 G CA 0.525 45.035 45.100 -0.982 0.000 0.811 213 G HN 0.151 nan 8.290 nan 0.000 0.557 214 L N -0.219 120.640 121.223 -0.607 0.000 2.017 214 L HA -0.285 4.057 4.340 0.004 0.000 0.234 214 L C 2.752 179.391 176.870 -0.385 0.000 1.097 214 L CA 2.639 57.127 54.840 -0.587 0.000 0.816 214 L CB -1.001 40.550 42.059 -0.846 0.000 0.914 214 L HN 0.660 nan 8.230 nan 0.000 0.444 215 W N 1.481 122.563 121.300 -0.364 0.000 2.277 215 W HA -0.328 4.334 4.660 0.003 0.000 0.327 215 W C 2.246 178.753 176.519 -0.021 0.000 1.284 215 W CA 2.005 59.303 57.345 -0.077 0.000 1.277 215 W CB -0.759 28.744 29.460 0.071 0.000 1.141 215 W HN 0.155 nan 8.180 nan 0.000 0.482 216 I N 1.731 122.051 120.570 -0.417 0.000 2.118 216 I HA -0.252 3.920 4.170 0.004 0.000 0.241 216 I C 2.815 178.710 176.117 -0.371 0.000 1.070 216 I CA 2.153 63.216 61.300 -0.394 0.000 1.327 216 I CB -2.152 35.868 38.000 0.033 0.000 1.034 216 I HN 0.135 nan 8.210 nan 0.000 0.405 217 G N 0.644 109.268 108.800 -0.293 0.000 2.556 217 G HA2 -0.124 3.838 3.960 0.004 0.000 0.215 217 G HA3 -0.124 3.838 3.960 0.004 0.000 0.215 217 G C 0.418 175.182 174.900 -0.226 0.000 1.258 217 G CA 0.386 45.348 45.100 -0.230 0.000 0.811 217 G HN 0.328 nan 8.290 nan 0.000 0.557 218 D N 1.081 121.343 120.400 -0.230 0.000 2.485 218 D HA 0.494 5.137 4.640 0.004 0.000 0.256 218 D C -0.137 176.117 176.300 -0.076 0.000 1.141 218 D CA 0.055 53.971 54.000 -0.141 0.000 0.942 218 D CB 0.758 41.503 40.800 -0.091 0.000 1.003 218 D HN 0.308 nan 8.370 nan 0.000 0.507 219 G N 1.499 110.197 108.800 -0.170 0.000 2.684 219 G HA2 0.292 4.254 3.960 0.004 0.000 0.289 219 G HA3 0.292 4.254 3.960 0.004 0.000 0.289 219 G C -0.285 174.494 174.900 -0.201 0.000 1.416 219 G CA -0.663 44.406 45.100 -0.052 0.000 1.235 219 G HN 0.219 nan 8.290 nan 0.000 0.576 220 L N 1.983 123.252 121.223 0.077 0.000 2.578 220 L HA 0.015 4.357 4.340 0.004 0.000 0.279 220 L C 1.681 178.662 176.870 0.184 0.000 1.227 220 L CA 0.281 55.177 54.840 0.093 0.000 0.900 220 L CB 0.961 43.098 42.059 0.129 0.000 1.144 220 L HN 0.763 nan 8.230 nan 0.000 0.496 221 S N -0.275 115.502 115.700 0.128 0.000 2.881 221 S HA -0.027 4.445 4.470 0.004 0.000 0.228 221 S C 0.456 175.310 174.600 0.423 0.000 0.965 221 S CA 0.361 58.722 58.200 0.268 0.000 0.998 221 S CB -0.536 62.746 63.200 0.137 0.000 0.795 221 S HN 0.850 nan 8.310 nan 0.000 0.518 222 D N -0.284 120.365 120.400 0.415 0.000 2.460 222 D HA 0.114 4.756 4.640 0.004 0.000 0.263 222 D C 0.317 176.583 176.300 -0.058 0.000 1.209 222 D CA -0.384 53.794 54.000 0.296 0.000 0.818 222 D CB 0.129 41.014 40.800 0.141 0.000 1.239 222 D HN 0.538 nan 8.370 nan 0.000 0.530 223 R N -0.310 120.167 120.500 -0.040 0.000 2.664 223 R HA 0.665 5.007 4.340 0.004 0.000 0.266 223 R C -1.368 174.928 176.300 -0.008 0.000 1.046 223 R CA -0.611 55.149 56.100 -0.566 0.000 0.885 223 R CB 0.701 30.755 30.300 -0.411 0.000 1.254 223 R HN -0.090 nan 8.270 nan 0.000 0.465 224 A N 1.896 124.647 122.820 -0.114 0.000 3.125 224 A HA 0.233 4.555 4.320 0.004 0.000 0.272 224 A C -0.138 177.467 177.584 0.036 0.000 1.976 224 A CA 0.751 52.870 52.037 0.135 0.000 1.502 224 A CB -1.352 17.711 19.000 0.106 0.000 0.959 224 A HN 0.697 nan 8.150 nan 0.000 0.608 225 T N -1.583 113.061 114.554 0.150 0.000 2.883 225 T HA 0.800 5.152 4.350 0.004 0.000 0.301 225 T C -0.661 174.126 174.700 0.146 0.000 1.158 225 T CA -0.673 61.388 62.100 -0.065 0.000 1.007 225 T CB 1.702 70.526 68.868 -0.074 0.000 1.186 225 T HN 1.148 nan 8.240 nan 0.000 0.499 226 F N -1.901 118.096 119.950 0.078 0.000 2.719 226 F HA 0.778 5.307 4.527 0.003 0.000 0.309 226 F C -0.803 175.011 175.800 0.023 0.000 1.138 226 F CA -1.432 56.603 58.000 0.059 0.000 0.943 226 F CB 0.571 39.623 39.000 0.085 0.000 1.304 226 F HN 0.621 nan 8.300 nan 0.000 0.445 227 S N 0.784 116.688 115.700 0.341 0.000 2.617 227 S HA 0.811 5.283 4.470 0.004 0.000 0.269 227 S C -0.654 174.092 174.600 0.244 0.000 1.292 227 S CA -0.586 57.740 58.200 0.209 0.000 1.010 227 S CB 1.656 64.912 63.200 0.093 0.000 0.944 227 S HN 0.655 nan 8.310 nan 0.000 0.536 228 V N 1.254 121.266 119.914 0.163 0.000 3.048 228 V HA 0.266 4.388 4.120 0.004 0.000 0.303 228 V C -1.048 175.088 176.094 0.069 0.000 1.214 228 V CA -0.961 61.413 62.300 0.123 0.000 0.984 228 V CB 2.334 34.269 31.823 0.186 0.000 1.054 228 V HN 0.900 nan 8.190 nan 0.000 0.430 229 D N 2.161 122.585 120.400 0.041 0.000 2.339 229 D HA 0.130 4.772 4.640 0.004 0.000 0.256 229 D C 1.408 177.727 176.300 0.031 0.000 1.214 229 D CA 0.737 54.752 54.000 0.026 0.000 0.877 229 D CB 1.856 42.663 40.800 0.012 0.000 1.111 229 D HN 0.674 nan 8.370 nan 0.000 0.478 230 S N 4.954 120.671 115.700 0.029 0.000 2.387 230 S HA -0.238 4.234 4.470 0.004 0.000 0.230 230 S C 1.847 176.459 174.600 0.020 0.000 1.035 230 S CA 0.537 58.753 58.200 0.027 0.000 1.014 230 S CB -0.125 63.087 63.200 0.021 0.000 0.836 230 S HN 0.513 nan 8.310 nan 0.000 0.466 231 R N 2.005 122.514 120.500 0.015 0.000 2.105 231 R HA -0.053 4.289 4.340 0.004 0.000 0.239 231 R C 0.121 176.427 176.300 0.010 0.000 1.135 231 R CA 1.532 57.638 56.100 0.010 0.000 0.967 231 R CB -1.261 29.043 30.300 0.006 0.000 0.861 231 R HN 0.508 nan 8.270 nan 0.000 0.442 232 D N 0.521 120.930 120.400 0.014 0.000 2.359 232 D HA 0.011 4.653 4.640 0.004 0.000 0.250 232 D C 0.146 176.456 176.300 0.016 0.000 1.264 232 D CA 0.213 54.222 54.000 0.014 0.000 0.911 232 D CB 1.298 42.108 40.800 0.017 0.000 1.056 232 D HN 0.072 nan 8.370 nan 0.000 0.499 233 T N 1.641 116.200 114.554 0.008 0.000 2.809 233 T HA -0.138 4.214 4.350 0.004 0.000 0.260 233 T C 1.938 176.641 174.700 0.005 0.000 1.039 233 T CA 0.889 62.994 62.100 0.008 0.000 1.141 233 T CB -0.105 68.763 68.868 0.001 0.000 0.869 233 T HN 0.366 nan 8.240 nan 0.000 0.437 234 S N 0.540 116.235 115.700 -0.008 0.000 2.372 234 S HA -0.107 4.365 4.470 0.004 0.000 0.227 234 S C 1.020 175.615 174.600 -0.008 0.000 1.044 234 S CA 0.680 58.868 58.200 -0.020 0.000 1.050 234 S CB -0.592 62.584 63.200 -0.038 0.000 0.901 234 S HN 0.265 nan 8.310 nan 0.000 0.447 238 R N 1.947 122.440 120.500 -0.012 0.000 2.091 238 R HA -0.101 4.241 4.340 0.004 0.000 0.238 238 R C 2.072 178.353 176.300 -0.032 0.000 1.136 238 R CA 2.071 58.094 56.100 -0.128 0.000 0.959 238 R CB -0.526 29.550 30.300 -0.372 0.000 0.856 238 R HN 0.090 nan 8.270 nan 0.000 0.437 239 V N -0.325 119.635 119.914 0.077 0.000 2.295 239 V HA -0.266 3.856 4.120 0.004 0.000 0.246 239 V C 2.108 178.327 176.094 0.208 0.000 1.049 239 V CA 2.379 64.811 62.300 0.219 0.000 1.024 239 V CB -1.022 30.994 31.823 0.322 0.000 0.648 239 V HN 0.415 nan 8.190 nan 0.000 0.447 240 T N -0.136 114.504 114.554 0.145 0.000 2.555 240 T HA -0.321 4.031 4.350 0.004 0.000 0.264 240 T C 1.870 176.645 174.700 0.125 0.000 1.083 240 T CA 2.258 64.425 62.100 0.111 0.000 1.179 240 T CB -0.354 68.560 68.868 0.077 0.000 0.863 240 T HN 0.692 nan 8.240 nan 0.000 0.412 241 E N -0.429 119.853 120.200 0.138 0.000 2.048 241 E HA -0.237 4.115 4.350 0.004 0.000 0.202 241 E C 2.137 178.829 176.600 0.153 0.000 1.021 241 E CA 1.644 58.128 56.400 0.139 0.000 0.825 241 E CB -0.284 29.522 29.700 0.178 0.000 0.756 241 E HN 0.562 nan 8.360 nan 0.000 0.454 242 Y N 0.277 120.576 120.300 -0.001 0.000 2.128 242 Y HA -0.206 4.346 4.550 0.003 0.000 0.284 242 Y C 2.380 178.313 175.900 0.055 0.000 1.154 242 Y CA 1.155 59.263 58.100 0.014 0.000 1.149 242 Y CB -1.063 37.394 38.460 -0.006 0.000 0.976 242 Y HN 0.223 nan 8.280 nan 0.000 0.505 243 A N 0.232 123.189 122.820 0.228 0.000 1.859 243 A HA -0.326 3.996 4.320 0.004 0.000 0.217 243 A C 2.188 179.821 177.584 0.083 0.000 1.198 243 A CA 2.223 54.350 52.037 0.150 0.000 0.629 243 A CB -1.012 18.061 19.000 0.122 0.000 0.830 243 A HN 0.458 nan 8.150 nan 0.000 0.446 244 E N 0.076 120.316 120.200 0.066 0.000 2.055 244 E HA -0.299 4.053 4.350 0.004 0.000 0.209 244 E C 1.884 178.488 176.600 0.006 0.000 1.036 244 E CA 2.438 58.856 56.400 0.031 0.000 0.849 244 E CB -0.433 29.283 29.700 0.026 0.000 0.767 244 E HN 0.425 nan 8.360 nan 0.000 0.461 245 K N -0.014 120.373 120.400 -0.022 0.000 2.077 245 K HA -0.138 4.184 4.320 0.004 0.000 0.213 245 K C 2.210 178.785 176.600 -0.042 0.000 1.051 245 K CA 1.735 57.980 56.287 -0.069 0.000 0.929 245 K CB -0.680 31.714 32.500 -0.177 0.000 0.715 245 K HN 0.380 nan 8.250 nan 0.000 0.451 246 L N 0.071 121.294 121.223 -0.000 0.000 2.551 246 L HA -0.090 4.252 4.340 0.004 0.000 0.228 246 L C -0.189 176.694 176.870 0.022 0.000 1.153 246 L CA 0.707 55.562 54.840 0.025 0.000 0.851 246 L CB -0.153 41.953 42.059 0.078 0.000 0.959 246 L HN 0.503 nan 8.230 nan 0.000 0.451 247 N N -0.104 118.603 118.700 0.012 0.000 2.862 247 N HA -0.168 4.574 4.740 0.004 0.000 0.246 247 N C -1.342 174.181 175.510 0.023 0.000 1.101 247 N CA 0.661 53.716 53.050 0.008 0.000 0.679 247 N CB -1.353 37.132 38.487 -0.003 0.000 0.986 247 N HN 0.344 nan 8.380 nan 0.000 0.557 248 L N -1.443 119.800 121.223 0.033 0.000 2.341 248 L HA 0.729 5.071 4.340 0.004 0.000 0.254 248 L C -0.079 176.813 176.870 0.036 0.000 1.040 248 L CA -1.065 53.798 54.840 0.037 0.000 0.837 248 L CB 1.992 44.075 42.059 0.040 0.000 1.425 248 L HN 0.108 nan 8.230 nan 0.000 0.414 249 C N 0.347 119.667 119.300 0.035 0.000 2.562 249 C HA 0.821 5.284 4.460 0.004 0.000 0.332 249 C C 0.855 175.848 174.990 0.005 0.000 1.201 249 C CA -0.450 58.588 59.018 0.035 0.000 1.803 249 C CB 1.688 29.462 27.740 0.056 0.000 2.328 249 C HN 0.914 nan 8.230 nan 0.000 0.500 261 A N 0.974 123.800 122.820 0.010 0.000 2.287 261 A HA 0.845 5.167 4.320 0.004 0.000 0.273 261 A C -0.147 177.451 177.584 0.023 0.000 1.091 261 A CA -0.106 51.941 52.037 0.017 0.000 0.817 261 A CB 0.407 19.415 19.000 0.013 0.000 1.069 261 A HN 0.758 nan 8.150 nan 0.000 0.492 262 K N -0.355 120.066 120.400 0.034 0.000 2.551 262 K HA 0.500 4.822 4.320 0.004 0.000 0.269 262 K C -1.412 175.219 176.600 0.051 0.000 0.949 262 K CA -0.598 55.711 56.287 0.036 0.000 0.849 262 K CB 2.295 34.816 32.500 0.035 0.000 1.411 262 K HN 0.564 nan 8.250 nan 0.000 0.432 263 T N 1.529 116.102 114.554 0.031 0.000 2.771 263 T HA 0.438 4.790 4.350 0.004 0.000 0.281 263 T C -0.940 173.737 174.700 -0.037 0.000 0.982 263 T CA -0.551 61.557 62.100 0.013 0.000 0.978 263 T CB 0.844 69.712 68.868 0.001 0.000 0.930 263 T HN 0.247 nan 8.240 nan 0.000 0.447 264 V N 5.570 125.406 119.914 -0.130 0.000 2.487 264 V HA 0.508 4.630 4.120 0.004 0.000 0.298 264 V C -0.073 175.774 176.094 -0.412 0.000 1.028 264 V CA -1.246 60.920 62.300 -0.224 0.000 0.860 264 V CB 1.655 33.352 31.823 -0.210 0.000 0.991 264 V HN 0.776 nan 8.190 nan 0.000 0.427 265 N N 4.366 122.876 118.700 -0.317 0.000 2.487 265 N HA 0.601 5.343 4.740 0.004 0.000 0.292 265 N C -1.053 174.116 175.510 -0.569 0.000 1.108 265 N CA -0.503 52.253 53.050 -0.491 0.000 0.956 265 N CB 2.756 40.974 38.487 -0.448 0.000 1.176 265 N HN 0.534 nan 8.380 nan 0.000 0.484 266 L N 3.009 123.839 121.223 -0.654 0.000 2.356 266 L HA 0.372 4.714 4.340 0.004 0.000 0.264 266 L C -0.975 175.632 176.870 -0.438 0.000 1.029 266 L CA -0.651 53.940 54.840 -0.415 0.000 0.897 266 L CB -0.035 41.897 42.059 -0.213 0.000 1.256 266 L HN 0.376 nan 8.230 nan 0.000 0.444 267 Y N 0.318 120.600 120.300 -0.031 0.000 2.403 267 Y HA 0.344 4.895 4.550 0.003 0.000 0.323 267 Y C 1.284 177.178 175.900 -0.010 0.000 1.226 267 Y CA -0.376 57.710 58.100 -0.023 0.000 1.235 267 Y CB 1.260 39.701 38.460 -0.031 0.000 1.248 267 Y HN 0.439 nan 8.280 nan 0.000 0.489 284 N N 1.185 119.973 118.700 0.146 0.000 2.399 284 N HA 0.389 5.131 4.740 0.004 0.000 0.280 284 N C -2.120 173.492 175.510 0.170 0.000 1.008 284 N CA -2.087 51.048 53.050 0.141 0.000 0.894 284 N CB 1.851 40.410 38.487 0.120 0.000 1.273 284 N HN -0.098 nan 8.380 nan 0.000 0.486 285 P HA -0.192 nan 4.420 nan 0.000 0.214 285 P C 1.523 178.900 177.300 0.128 0.000 1.169 285 P CA 1.024 64.203 63.100 0.132 0.000 0.908 285 P CB 0.284 32.054 31.700 0.116 0.000 0.791 286 L N -1.603 119.692 121.223 0.119 0.000 1.978 286 L HA -0.239 4.103 4.340 0.004 0.000 0.218 286 L C 2.513 179.421 176.870 0.064 0.000 1.075 286 L CA 1.950 56.838 54.840 0.080 0.000 0.767 286 L CB -0.896 41.226 42.059 0.105 0.000 0.890 286 L HN 0.145 nan 8.230 nan 0.000 0.434 287 W N 0.918 122.164 121.300 -0.091 0.000 2.321 287 W HA -0.250 4.412 4.660 0.003 0.000 0.306 287 W C 0.940 177.430 176.519 -0.050 0.000 1.217 287 W CA 1.352 58.630 57.345 -0.111 0.000 1.257 287 W CB -0.116 29.313 29.460 -0.052 0.000 1.145 287 W HN 0.266 nan 8.180 nan 0.000 0.509 288 D N 0.273 120.730 120.400 0.095 0.000 2.826 288 D HA 0.166 4.808 4.640 0.004 0.000 0.247 288 D C 0.959 177.316 176.300 0.096 0.000 1.238 288 D CA 0.813 54.847 54.000 0.057 0.000 0.894 288 D CB 0.150 41.026 40.800 0.127 0.000 1.100 288 D HN 0.198 nan 8.370 nan 0.000 0.453 289 A N -0.542 122.235 122.820 -0.071 0.000 1.546 289 A HA 0.098 4.420 4.320 0.004 0.000 0.212 289 A C 1.675 179.145 177.584 -0.189 0.000 1.754 289 A CA -0.282 51.705 52.037 -0.084 0.000 1.318 289 A CB -0.183 18.777 19.000 -0.066 0.000 1.228 289 A HN 0.153 nan 8.150 nan 0.000 0.426 290 I N 1.178 121.493 120.570 -0.425 0.000 2.657 290 I HA -0.214 3.958 4.170 0.004 0.000 0.261 290 I C 1.846 177.721 176.117 -0.403 0.000 1.212 290 I CA 1.358 62.337 61.300 -0.535 0.000 1.453 290 I CB -0.172 37.206 38.000 -1.036 0.000 1.092 290 I HN 0.233 nan 8.210 nan 0.000 0.452 291 V N 0.123 119.760 119.914 -0.462 0.000 2.602 291 V HA 0.130 4.252 4.120 0.004 0.000 0.235 291 V C 2.590 178.591 176.094 -0.154 0.000 1.087 291 V CA 1.300 63.381 62.300 -0.366 0.000 1.117 291 V CB -1.232 30.317 31.823 -0.457 0.000 0.820 291 V HN 0.392 nan 8.190 nan 0.000 0.490 292 G N 0.844 109.578 108.800 -0.110 0.000 2.529 292 G HA2 -0.248 3.714 3.960 0.004 0.000 0.219 292 G HA3 -0.248 3.714 3.960 0.004 0.000 0.219 292 G C 1.420 176.186 174.900 -0.223 0.000 1.177 292 G CA 1.338 46.392 45.100 -0.075 0.000 0.773 292 G HN 0.465 nan 8.290 nan 0.000 0.573 293 L N 0.704 121.782 121.223 -0.242 0.000 2.591 293 L HA 0.289 4.631 4.340 0.004 0.000 0.228 293 L C 1.753 178.550 176.870 -0.121 0.000 1.133 293 L CA 0.262 54.985 54.840 -0.196 0.000 0.880 293 L CB -0.280 41.834 42.059 0.092 0.000 1.033 293 L HN 0.394 nan 8.230 nan 0.000 0.450 294 G N -0.008 108.771 108.800 -0.036 0.000 2.272 294 G HA2 -0.302 3.660 3.960 0.004 0.000 0.280 294 G HA3 -0.302 3.660 3.960 0.004 0.000 0.280 294 G C 0.278 175.150 174.900 -0.047 0.000 1.067 294 G CA -0.017 45.052 45.100 -0.052 0.000 0.902 294 G HN 0.259 nan 8.290 nan 0.000 0.500 295 F N -1.105 118.829 119.950 -0.026 0.000 2.456 295 F HA 0.282 4.811 4.527 0.003 0.000 0.298 295 F C 1.617 177.501 175.800 0.140 0.000 1.104 295 F CA 0.588 58.637 58.000 0.082 0.000 1.435 295 F CB 0.310 39.381 39.000 0.118 0.000 1.078 295 F HN 0.330 nan 8.300 nan 0.000 0.546 296 L N 2.306 123.656 121.223 0.212 0.000 2.316 296 L HA 0.367 4.709 4.340 0.004 0.000 0.280 296 L C -0.814 176.096 176.870 0.068 0.000 1.006 296 L CA -0.774 54.176 54.840 0.184 0.000 0.836 296 L CB 0.825 42.971 42.059 0.146 0.000 1.221 296 L HN 0.132 nan 8.230 nan 0.000 0.418 297 K N 2.723 123.158 120.400 0.057 0.000 2.292 297 K HA 0.447 4.769 4.320 0.004 0.000 0.270 297 K C -0.478 176.136 176.600 0.024 0.000 1.062 297 K CA -0.353 55.946 56.287 0.020 0.000 0.916 297 K CB 0.637 33.138 32.500 0.001 0.000 1.166 297 K HN 0.456 nan 8.250 nan 0.000 0.458 298 D N 2.976 123.392 120.400 0.026 0.000 2.890 298 D HA -0.184 4.458 4.640 0.004 0.000 0.226 298 D C 1.074 177.402 176.300 0.047 0.000 1.207 298 D CA 2.224 56.245 54.000 0.035 0.000 0.764 298 D CB -1.061 39.753 40.800 0.023 0.000 0.948 298 D HN 0.996 nan 8.370 nan 0.000 0.404 299 G N -2.283 106.562 108.800 0.074 0.000 2.729 299 G HA2 -0.310 3.652 3.960 0.004 0.000 0.216 299 G HA3 -0.310 3.652 3.960 0.004 0.000 0.216 299 G C 0.469 175.422 174.900 0.088 0.000 1.252 299 G CA 0.007 45.162 45.100 0.091 0.000 0.751 299 G HN 0.798 nan 8.290 nan 0.000 0.527 300 V N 1.908 121.839 119.914 0.028 0.000 3.109 300 V HA 0.567 4.689 4.120 0.004 0.000 0.317 300 V C 0.914 177.015 176.094 0.011 0.000 1.074 300 V CA -0.725 61.544 62.300 -0.051 0.000 1.033 300 V CB 1.566 33.273 31.823 -0.193 0.000 1.111 300 V HN 0.453 nan 8.190 nan 0.000 0.458 301 K N 1.515 121.889 120.400 -0.043 0.000 2.138 301 K HA 0.404 4.726 4.320 0.004 0.000 0.251 301 K C -0.431 176.215 176.600 0.077 0.000 1.015 301 K CA -0.194 56.158 56.287 0.109 0.000 0.917 301 K CB 0.337 32.878 32.500 0.068 0.000 1.021 301 K HN 0.730 nan 8.250 nan 0.000 0.485 302 N N 1.054 119.850 118.700 0.160 0.000 4.251 302 N HA 0.096 4.838 4.740 0.004 0.000 0.189 302 N C -1.930 173.608 175.510 0.047 0.000 1.037 302 N CA -0.475 52.623 53.050 0.080 0.000 1.139 302 N CB 0.513 39.009 38.487 0.015 0.000 1.614 302 N HN 0.310 nan 8.380 nan 0.000 0.802 303 I N 4.646 125.219 120.570 0.006 0.000 2.389 303 I HA 0.223 4.395 4.170 0.004 0.000 0.295 303 I C -1.508 174.434 176.117 -0.292 0.000 1.117 303 I CA -1.455 59.765 61.300 -0.133 0.000 1.317 303 I CB 0.096 38.053 38.000 -0.070 0.000 1.431 303 I HN 0.393 nan 8.210 nan 0.000 0.521 304 P HA -0.019 nan 4.420 nan 0.000 0.269 304 P C 0.586 177.635 177.300 -0.418 0.000 1.211 304 P CA 0.081 62.957 63.100 -0.374 0.000 0.781 304 P CB 0.639 32.132 31.700 -0.346 0.000 0.877 305 S N 2.860 118.412 115.700 -0.247 0.000 2.329 305 S HA -0.218 4.254 4.470 0.004 0.000 0.215 305 S C 1.968 176.361 174.600 -0.345 0.000 1.031 305 S CA 1.184 59.234 58.200 -0.251 0.000 0.985 305 S CB -1.954 61.158 63.200 -0.147 0.000 0.917 305 S HN 0.570 nan 8.310 nan 0.000 0.441 306 F N 2.665 122.432 119.950 -0.306 0.000 2.085 306 F HA -0.286 4.243 4.527 0.004 0.000 0.293 306 F C 1.831 177.486 175.800 -0.243 0.000 1.062 306 F CA 1.454 59.263 58.000 -0.318 0.000 1.267 306 F CB -1.340 37.327 39.000 -0.556 0.000 1.001 306 F HN 0.256 nan 8.300 nan 0.000 0.492 307 L N 1.182 121.427 121.223 -1.629 0.000 2.197 307 L HA -0.237 4.105 4.340 0.004 0.000 0.215 307 L C 2.454 179.019 176.870 -0.509 0.000 1.095 307 L CA 2.119 56.237 54.840 -1.203 0.000 0.764 307 L CB -1.204 40.084 42.059 -1.286 0.000 0.897 307 L HN 0.409 nan 8.230 nan 0.000 0.436 308 S N -1.728 113.742 115.700 -0.383 0.000 2.442 308 S HA -0.099 4.373 4.470 0.004 0.000 0.236 308 S C 1.337 175.872 174.600 -0.107 0.000 1.007 308 S CA 1.299 59.376 58.200 -0.207 0.000 0.965 308 S CB -0.486 62.608 63.200 -0.177 0.000 0.773 308 S HN 0.729 nan 8.310 nan 0.000 0.504 309 T N -1.255 113.251 114.554 -0.081 0.000 3.380 309 T HA 0.443 4.795 4.350 0.004 0.000 0.289 309 T C -0.805 173.991 174.700 0.161 0.000 1.012 309 T CA -0.642 61.484 62.100 0.042 0.000 0.944 309 T CB 0.153 69.005 68.868 -0.027 0.000 1.172 309 T HN -0.069 nan 8.240 nan 0.000 0.502 310 D N 1.448 121.917 120.400 0.115 0.000 2.374 310 D HA 0.332 4.974 4.640 0.004 0.000 0.239 310 D C -0.109 176.289 176.300 0.162 0.000 0.991 310 D CA -0.535 53.587 54.000 0.205 0.000 0.960 310 D CB 1.173 42.137 40.800 0.272 0.000 1.284 310 D HN 0.182 nan 8.370 nan 0.000 0.512 311 N N 1.886 120.705 118.700 0.197 0.000 1.807 311 N HA -0.185 4.557 4.740 0.004 0.000 0.325 311 N C 1.222 176.809 175.510 0.128 0.000 1.287 311 N CA 0.379 53.527 53.050 0.163 0.000 0.790 311 N CB 0.336 38.953 38.487 0.217 0.000 1.020 311 N HN 0.501 nan 8.380 nan 0.000 0.505 312 I N 3.994 124.626 120.570 0.104 0.000 2.044 312 I HA -0.340 3.832 4.170 0.004 0.000 0.234 312 I C 2.415 178.592 176.117 0.100 0.000 1.031 312 I CA 1.858 63.212 61.300 0.090 0.000 1.305 312 I CB -0.897 37.157 38.000 0.091 0.000 1.026 312 I HN 0.799 nan 8.210 nan 0.000 0.392 313 G N 0.134 109.004 108.800 0.118 0.000 2.830 313 G HA2 -0.421 3.541 3.960 0.004 0.000 0.230 313 G HA3 -0.421 3.541 3.960 0.004 0.000 0.230 313 G C 1.470 176.452 174.900 0.136 0.000 1.172 313 G CA 2.120 47.299 45.100 0.132 0.000 0.764 313 G HN 0.386 nan 8.290 nan 0.000 0.640 314 T N 0.730 115.376 114.554 0.153 0.000 2.592 314 T HA -0.230 4.122 4.350 0.004 0.000 0.267 314 T C 2.399 177.138 174.700 0.066 0.000 1.060 314 T CA 1.837 64.010 62.100 0.121 0.000 1.167 314 T CB -0.278 68.654 68.868 0.107 0.000 0.863 314 T HN 0.440 nan 8.240 nan 0.000 0.431 315 R N 0.876 121.396 120.500 0.034 0.000 2.122 315 R HA -0.177 4.165 4.340 0.004 0.000 0.236 315 R C 2.567 178.921 176.300 0.090 0.000 1.129 315 R CA 2.092 58.203 56.100 0.019 0.000 0.925 315 R CB -0.487 29.811 30.300 -0.002 0.000 0.850 315 R HN 0.583 nan 8.270 nan 0.000 0.431 316 E N -0.210 120.037 120.200 0.077 0.000 2.086 316 E HA -0.225 4.127 4.350 0.004 0.000 0.200 316 E C 2.094 178.745 176.600 0.086 0.000 1.012 316 E CA 1.984 58.424 56.400 0.066 0.000 0.812 316 E CB -0.245 29.491 29.700 0.059 0.000 0.743 316 E HN 0.386 nan 8.360 nan 0.000 0.453 317 T N 0.985 115.618 114.554 0.131 0.000 2.595 317 T HA -0.204 4.148 4.350 0.004 0.000 0.264 317 T C 1.508 176.276 174.700 0.113 0.000 1.058 317 T CA 1.356 63.557 62.100 0.168 0.000 1.166 317 T CB -0.605 68.402 68.868 0.232 0.000 0.863 317 T HN 0.186 nan 8.240 nan 0.000 0.415 318 F N 1.129 121.076 119.950 -0.004 0.000 2.214 318 F HA -0.149 4.380 4.527 0.004 0.000 0.302 318 F C 1.946 177.700 175.800 -0.076 0.000 1.063 318 F CA 0.994 58.964 58.000 -0.050 0.000 1.319 318 F CB -0.301 38.655 39.000 -0.073 0.000 1.046 318 F HN 0.099 nan 8.300 nan 0.000 0.505 319 L N -0.985 120.251 121.223 0.022 0.000 2.068 319 L HA -0.064 4.278 4.340 0.004 0.000 0.204 319 L C 2.718 179.487 176.870 -0.168 0.000 1.076 319 L CA 1.094 55.898 54.840 -0.060 0.000 0.753 319 L CB -0.864 41.196 42.059 0.001 0.000 0.910 319 L HN 0.189 nan 8.230 nan 0.000 0.439 320 A N 0.244 122.999 122.820 -0.108 0.000 1.869 320 A HA -0.261 4.061 4.320 0.004 0.000 0.218 320 A C 2.259 179.662 177.584 -0.302 0.000 1.203 320 A CA 2.187 54.163 52.037 -0.101 0.000 0.638 320 A CB -1.669 17.373 19.000 0.070 0.000 0.831 320 A HN 0.516 nan 8.150 nan 0.000 0.450 321 G N -0.460 107.982 108.800 -0.597 0.000 2.672 321 G HA2 -0.328 3.634 3.960 0.004 0.000 0.218 321 G HA3 -0.328 3.634 3.960 0.004 0.000 0.218 321 G C 1.578 176.090 174.900 -0.646 0.000 1.238 321 G CA 1.209 45.674 45.100 -1.059 0.000 0.791 321 G HN 0.575 nan 8.290 nan 0.000 0.606 322 L N 0.286 121.162 121.223 -0.578 0.000 2.197 322 L HA -0.117 4.226 4.340 0.004 0.000 0.215 322 L C 2.797 179.507 176.870 -0.267 0.000 1.095 322 L CA 1.011 55.609 54.840 -0.402 0.000 0.764 322 L CB -0.153 41.697 42.059 -0.348 0.000 0.897 322 L HN 0.341 nan 8.230 nan 0.000 0.436 323 I N -1.035 119.390 120.570 -0.242 0.000 2.333 323 I HA -0.232 3.940 4.170 0.004 0.000 0.246 323 I C 1.940 177.972 176.117 -0.142 0.000 1.106 323 I CA 0.858 62.063 61.300 -0.159 0.000 1.411 323 I CB -0.422 37.500 38.000 -0.130 0.000 1.082 323 I HN 0.212 nan 8.210 nan 0.000 0.420 324 D N 0.742 121.034 120.400 -0.180 0.000 2.178 324 D HA -0.106 4.536 4.640 0.004 0.000 0.201 324 D C 2.337 178.546 176.300 -0.151 0.000 0.980 324 D CA 1.190 55.112 54.000 -0.129 0.000 0.842 324 D CB 0.080 40.812 40.800 -0.112 0.000 0.948 324 D HN 0.219 nan 8.370 nan 0.000 0.472 325 S N 0.185 115.746 115.700 -0.232 0.000 2.329 325 S HA -0.053 4.419 4.470 0.004 0.000 0.215 325 S C 0.541 175.057 174.600 -0.139 0.000 1.031 325 S CA 0.744 58.816 58.200 -0.213 0.000 0.985 325 S CB 0.242 63.268 63.200 -0.289 0.000 0.917 325 S HN 0.149 nan 8.310 nan 0.000 0.441 326 D N 0.403 120.723 120.400 -0.133 0.000 2.330 326 D HA 0.539 5.181 4.640 0.004 0.000 0.249 326 D C -0.518 175.750 176.300 -0.054 0.000 1.306 326 D CA 0.140 54.088 54.000 -0.086 0.000 0.956 326 D CB 1.120 41.863 40.800 -0.095 0.000 1.261 326 D HN 0.418 nan 8.370 nan 0.000 0.544 327 G N 1.841 110.635 108.800 -0.011 0.000 2.093 327 G HA2 0.246 4.208 3.960 0.004 0.000 0.298 327 G HA3 0.246 4.208 3.960 0.004 0.000 0.298 327 G C -1.220 173.734 174.900 0.089 0.000 1.713 327 G CA -1.041 44.079 45.100 0.032 0.000 0.907 327 G HN 0.261 nan 8.290 nan 0.000 0.702 328 Y N 1.162 121.422 120.300 -0.066 0.000 2.376 328 Y HA 0.825 5.377 4.550 0.003 0.000 0.325 328 Y C -0.424 175.435 175.900 -0.068 0.000 1.199 328 Y CA -1.364 56.701 58.100 -0.058 0.000 1.206 328 Y CB 1.870 40.304 38.460 -0.043 0.000 1.229 328 Y HN 0.370 nan 8.280 nan 0.000 0.480 329 V N 2.818 122.606 119.914 -0.209 0.000 2.667 329 V HA 0.650 4.772 4.120 0.004 0.000 0.308 329 V C -0.090 175.830 176.094 -0.289 0.000 1.048 329 V CA -0.422 61.699 62.300 -0.299 0.000 0.928 329 V CB 1.555 33.287 31.823 -0.151 0.000 1.004 329 V HN 1.016 nan 8.190 nan 0.000 0.444 330 T N 0.028 114.403 114.554 -0.297 0.000 2.868 330 T HA 0.450 4.802 4.350 0.004 0.000 0.306 330 T C -0.836 173.777 174.700 -0.145 0.000 1.224 330 T CA -0.465 61.517 62.100 -0.196 0.000 1.012 330 T CB 2.217 70.953 68.868 -0.221 0.000 1.221 330 T HN 0.625 nan 8.240 nan 0.000 0.499 331 D N 0.851 121.192 120.400 -0.098 0.000 2.500 331 D HA 0.150 4.792 4.640 0.004 0.000 0.218 331 D C 1.461 177.721 176.300 -0.066 0.000 1.140 331 D CA 0.071 54.030 54.000 -0.069 0.000 0.830 331 D CB 0.431 41.204 40.800 -0.044 0.000 1.055 331 D HN 0.774 nan 8.370 nan 0.000 0.512 332 E N 0.991 121.118 120.200 -0.122 0.000 2.110 332 E HA -0.256 4.097 4.350 0.004 0.000 0.225 332 E C 0.447 176.933 176.600 -0.190 0.000 1.063 332 E CA 1.597 57.859 56.400 -0.228 0.000 0.906 332 E CB -0.093 29.369 29.700 -0.397 0.000 0.795 332 E HN 0.239 nan 8.360 nan 0.000 0.479 333 H N -0.356 118.724 119.070 0.017 0.000 2.539 333 H HA 0.477 5.035 4.556 0.003 0.000 0.293 333 H C 0.076 175.418 175.328 0.023 0.000 1.156 333 H CA 0.543 56.606 56.048 0.026 0.000 1.012 333 H CB -0.019 29.768 29.762 0.041 0.000 1.600 333 H HN 0.431 nan 8.280 nan 0.000 0.538 334 G N 0.903 109.757 108.800 0.091 0.000 2.788 334 G HA2 -0.209 3.753 3.960 0.004 0.000 0.686 334 G HA3 -0.209 3.753 3.960 0.004 0.000 0.686 334 G C -0.421 174.480 174.900 0.001 0.000 1.147 334 G CA -0.792 44.336 45.100 0.046 0.000 0.755 334 G HN 0.307 nan 8.290 nan 0.000 0.634 335 I N 1.437 121.985 120.570 -0.037 0.000 2.948 335 I HA 0.473 4.645 4.170 0.004 0.000 0.303 335 I C 0.706 176.750 176.117 -0.121 0.000 1.224 335 I CA 0.885 62.133 61.300 -0.087 0.000 1.442 335 I CB 0.195 38.134 38.000 -0.101 0.000 1.328 335 I HN 1.081 nan 8.210 nan 0.000 0.578 336 K N 5.348 125.633 120.400 -0.191 0.000 2.711 336 K HA 0.831 5.153 4.320 0.004 0.000 0.294 336 K C -2.177 174.208 176.600 -0.358 0.000 1.037 336 K CA -0.870 55.233 56.287 -0.308 0.000 0.858 336 K CB 0.822 33.089 32.500 -0.388 0.000 1.521 336 K HN 0.732 nan 8.250 nan 0.000 0.386 337 A N 1.072 123.635 122.820 -0.428 0.000 2.437 337 A HA 0.591 4.913 4.320 0.004 0.000 0.293 337 A C -1.277 176.103 177.584 -0.340 0.000 1.038 337 A CA -0.672 51.153 52.037 -0.354 0.000 0.708 337 A CB 1.888 20.744 19.000 -0.240 0.000 1.251 337 A HN 0.564 nan 8.150 nan 0.000 0.409 338 T N 2.648 117.043 114.554 -0.264 0.000 2.771 338 T HA 0.593 4.945 4.350 0.004 0.000 0.281 338 T C -0.385 174.331 174.700 0.026 0.000 0.982 338 T CA -0.124 61.928 62.100 -0.080 0.000 0.978 338 T CB 0.693 69.597 68.868 0.060 0.000 0.930 338 T HN 0.399 nan 8.240 nan 0.000 0.447 339 I N 3.039 123.619 120.570 0.016 0.000 2.648 339 I HA 0.487 4.659 4.170 0.004 0.000 0.304 339 I C 0.312 176.453 176.117 0.040 0.000 1.009 339 I CA -0.779 60.531 61.300 0.017 0.000 1.114 339 I CB 1.574 39.566 38.000 -0.013 0.000 1.293 339 I HN 0.438 nan 8.210 nan 0.000 0.449 340 K N 1.947 122.360 120.400 0.022 0.000 2.312 340 K HA 0.864 5.186 4.320 0.004 0.000 0.236 340 K C -0.694 175.911 176.600 0.007 0.000 1.079 340 K CA -0.745 55.554 56.287 0.019 0.000 0.900 340 K CB 1.851 34.345 32.500 -0.010 0.000 1.297 340 K HN 0.636 nan 8.250 nan 0.000 0.498 341 T N -0.852 113.699 114.554 -0.004 0.000 3.109 341 T HA 0.055 4.407 4.350 0.004 0.000 0.352 341 T C -0.968 173.714 174.700 -0.029 0.000 1.779 341 T CA -0.608 61.475 62.100 -0.028 0.000 1.022 341 T CB 0.069 68.953 68.868 0.026 0.000 1.911 341 T HN 0.648 nan 8.240 nan 0.000 0.528 342 I N 1.772 122.247 120.570 -0.158 0.000 4.288 342 I HA 0.328 4.500 4.170 0.004 0.000 0.331 342 I C -0.201 175.860 176.117 -0.093 0.000 1.322 342 I CA -0.297 60.883 61.300 -0.200 0.000 1.149 342 I CB 0.108 37.928 38.000 -0.299 0.000 1.112 342 I HN 0.608 nan 8.210 nan 0.000 0.403 343 H N 1.404 120.527 119.070 0.089 0.000 2.620 343 H HA 0.198 4.757 4.556 0.004 0.000 0.313 343 H C 1.047 176.466 175.328 0.151 0.000 1.075 343 H CA -0.149 55.957 56.048 0.096 0.000 1.397 343 H CB 1.738 31.535 29.762 0.059 0.000 1.446 343 H HN 0.008 nan 8.280 nan 0.000 0.493 344 T N 2.330 117.057 114.554 0.288 0.000 2.788 344 T HA -0.197 4.155 4.350 0.004 0.000 0.268 344 T C 2.232 176.981 174.700 0.082 0.000 1.044 344 T CA 1.828 64.040 62.100 0.188 0.000 1.139 344 T CB 0.065 69.029 68.868 0.160 0.000 0.867 344 T HN 0.755 nan 8.240 nan 0.000 0.454 345 S N 1.275 117.030 115.700 0.091 0.000 2.369 345 S HA -0.166 4.306 4.470 0.004 0.000 0.225 345 S C 2.108 176.730 174.600 0.037 0.000 1.043 345 S CA 1.826 60.049 58.200 0.039 0.000 1.074 345 S CB -1.166 62.054 63.200 0.032 0.000 0.962 345 S HN 0.301 nan 8.310 nan 0.000 0.433 346 V N 3.368 123.336 119.914 0.090 0.000 2.282 346 V HA -0.217 3.905 4.120 0.004 0.000 0.249 346 V C 2.986 179.105 176.094 0.041 0.000 1.057 346 V CA 2.239 64.590 62.300 0.085 0.000 1.032 346 V CB -1.132 30.770 31.823 0.132 0.000 0.645 346 V HN 0.520 nan 8.190 nan 0.000 0.447 347 R N 0.572 121.095 120.500 0.040 0.000 2.196 347 R HA -0.254 4.088 4.340 0.004 0.000 0.227 347 R C 2.054 178.308 176.300 -0.078 0.000 1.108 347 R CA 2.796 58.872 56.100 -0.039 0.000 0.884 347 R CB -1.177 29.026 30.300 -0.161 0.000 0.839 347 R HN 0.554 nan 8.270 nan 0.000 0.431 348 D N -0.690 119.646 120.400 -0.105 0.000 2.230 348 D HA -0.199 4.443 4.640 0.004 0.000 0.189 348 D C 1.830 178.072 176.300 -0.096 0.000 1.006 348 D CA 1.884 55.818 54.000 -0.111 0.000 0.853 348 D CB -1.170 39.568 40.800 -0.103 0.000 0.959 348 D HN 0.633 nan 8.370 nan 0.000 0.449 349 G N 1.076 109.826 108.800 -0.083 0.000 2.547 349 G HA2 -0.296 3.667 3.960 0.004 0.000 0.221 349 G HA3 -0.296 3.667 3.960 0.004 0.000 0.221 349 G C 1.687 176.533 174.900 -0.091 0.000 1.140 349 G CA 1.121 46.159 45.100 -0.103 0.000 0.760 349 G HN 0.372 nan 8.290 nan 0.000 0.583 350 L N 0.094 121.291 121.223 -0.043 0.000 2.027 350 L HA -0.014 4.328 4.340 0.004 0.000 0.206 350 L C 2.857 179.698 176.870 -0.048 0.000 1.074 350 L CA 1.055 55.884 54.840 -0.018 0.000 0.745 350 L CB -0.344 41.720 42.059 0.007 0.000 0.898 350 L HN 0.116 nan 8.230 nan 0.000 0.433 351 V N 0.683 120.557 119.914 -0.067 0.000 2.231 351 V HA -0.375 3.747 4.120 0.004 0.000 0.250 351 V C 2.918 178.954 176.094 -0.097 0.000 1.058 351 V CA 2.327 64.577 62.300 -0.083 0.000 1.022 351 V CB -0.731 31.027 31.823 -0.109 0.000 0.640 351 V HN 0.821 nan 8.190 nan 0.000 0.445 352 S N -0.065 115.566 115.700 -0.114 0.000 2.353 352 S HA -0.249 4.223 4.470 0.004 0.000 0.222 352 S C 1.962 176.500 174.600 -0.103 0.000 1.035 352 S CA 1.823 59.950 58.200 -0.121 0.000 1.025 352 S CB -0.883 62.235 63.200 -0.136 0.000 0.902 352 S HN 0.357 nan 8.310 nan 0.000 0.440 353 L N 2.378 123.533 121.223 -0.113 0.000 2.021 353 L HA -0.091 4.251 4.340 0.004 0.000 0.215 353 L C 2.782 179.620 176.870 -0.053 0.000 1.074 353 L CA 2.100 56.878 54.840 -0.103 0.000 0.760 353 L CB -1.188 40.804 42.059 -0.112 0.000 0.889 353 L HN 0.429 nan 8.230 nan 0.000 0.433 354 A N -1.210 121.587 122.820 -0.039 0.000 1.969 354 A HA -0.203 4.119 4.320 0.004 0.000 0.218 354 A C 2.476 180.059 177.584 -0.002 0.000 1.169 354 A CA 1.620 53.645 52.037 -0.020 0.000 0.635 354 A CB -0.557 18.430 19.000 -0.023 0.000 0.810 354 A HN 0.478 nan 8.150 nan 0.000 0.445 355 R N 0.053 120.541 120.500 -0.020 0.000 2.193 355 R HA -0.069 4.273 4.340 0.004 0.000 0.213 355 R C 2.278 178.606 176.300 0.047 0.000 1.055 355 R CA 1.282 57.385 56.100 0.005 0.000 0.995 355 R CB -0.103 30.137 30.300 -0.100 0.000 0.893 355 R HN 0.681 nan 8.270 nan 0.000 0.459 356 S N -0.525 115.178 115.700 0.005 0.000 2.496 356 S HA 0.011 4.483 4.470 0.004 0.000 0.224 356 S C 1.625 176.248 174.600 0.039 0.000 0.996 356 S CA 0.358 58.568 58.200 0.017 0.000 0.927 356 S CB 0.088 63.275 63.200 -0.021 0.000 0.774 356 S HN 0.276 nan 8.310 nan 0.000 0.524 357 L N 1.044 122.288 121.223 0.036 0.000 2.592 357 L HA 0.318 4.660 4.340 0.004 0.000 0.227 357 L C 1.594 178.497 176.870 0.055 0.000 1.127 357 L CA 0.373 55.238 54.840 0.042 0.000 0.884 357 L CB -0.322 41.749 42.059 0.020 0.000 1.065 357 L HN 0.598 nan 8.230 nan 0.000 0.457 358 G N 0.782 109.627 108.800 0.075 0.000 2.160 358 G HA2 -0.269 3.693 3.960 0.004 0.000 0.244 358 G HA3 -0.269 3.693 3.960 0.004 0.000 0.244 358 G C -0.074 174.864 174.900 0.064 0.000 1.022 358 G CA -0.050 45.093 45.100 0.073 0.000 0.741 358 G HN 0.229 nan 8.290 nan 0.000 0.508 359 L N -0.537 120.730 121.223 0.074 0.000 2.344 359 L HA 0.695 5.037 4.340 0.004 0.000 0.272 359 L C 0.892 177.832 176.870 0.116 0.000 1.035 359 L CA -1.281 53.589 54.840 0.050 0.000 0.807 359 L CB 1.820 43.882 42.059 0.005 0.000 1.237 359 L HN -0.044 nan 8.230 nan 0.000 0.442 360 V N 2.669 122.654 119.914 0.118 0.000 2.607 360 V HA 0.436 4.559 4.120 0.004 0.000 0.289 360 V C -0.186 175.992 176.094 0.140 0.000 1.053 360 V CA -0.217 62.188 62.300 0.176 0.000 0.996 360 V CB 1.821 33.748 31.823 0.173 0.000 0.995 360 V HN 0.434 nan 8.190 nan 0.000 0.476 361 V N 4.265 124.242 119.914 0.105 0.000 2.851 361 V HA 0.605 4.727 4.120 0.004 0.000 0.307 361 V C -0.486 175.652 176.094 0.073 0.000 1.129 361 V CA -0.496 61.867 62.300 0.105 0.000 0.932 361 V CB 2.649 34.492 31.823 0.033 0.000 1.024 361 V HN 0.962 nan 8.190 nan 0.000 0.426 362 S N 3.195 118.984 115.700 0.148 0.000 2.542 362 S HA 0.885 5.357 4.470 0.004 0.000 0.293 362 S C -1.113 173.562 174.600 0.125 0.000 1.089 362 S CA -0.826 57.442 58.200 0.113 0.000 0.961 362 S CB 2.104 65.363 63.200 0.099 0.000 1.062 362 S HN 0.465 nan 8.310 nan 0.000 0.483 363 V N 2.577 122.557 119.914 0.112 0.000 2.459 363 V HA 0.557 4.679 4.120 0.004 0.000 0.295 363 V C -0.387 175.736 176.094 0.049 0.000 1.029 363 V CA -0.671 61.669 62.300 0.068 0.000 0.874 363 V CB 1.444 33.260 31.823 -0.012 0.000 0.985 363 V HN 1.002 nan 8.190 nan 0.000 0.438 364 N N 3.609 122.339 118.700 0.050 0.000 2.362 364 N HA 0.725 5.467 4.740 0.004 0.000 0.298 364 N C -0.705 174.881 175.510 0.126 0.000 1.048 364 N CA -0.225 52.835 53.050 0.017 0.000 0.858 364 N CB 1.960 40.451 38.487 0.007 0.000 1.218 364 N HN 0.842 nan 8.380 nan 0.000 0.488 365 A N 2.392 125.288 122.820 0.126 0.000 2.331 365 A HA 0.522 4.844 4.320 0.004 0.000 0.320 365 A C -0.658 176.953 177.584 0.044 0.000 1.138 365 A CA -0.630 51.532 52.037 0.209 0.000 0.790 365 A CB 0.656 19.873 19.000 0.362 0.000 1.206 365 A HN 0.777 nan 8.150 nan 0.000 0.470 366 E N 2.645 122.824 120.200 -0.035 0.000 2.175 366 E HA 0.456 4.808 4.350 0.004 0.000 0.278 366 E C -2.488 174.061 176.600 -0.085 0.000 0.969 366 E CA -1.750 54.617 56.400 -0.054 0.000 0.796 366 E CB 1.507 31.167 29.700 -0.066 0.000 1.104 366 E HN 0.431 nan 8.360 nan 0.000 0.395 367 P HA -0.032 nan 4.420 nan 0.000 0.270 367 P C -1.005 176.270 177.300 -0.040 0.000 1.227 367 P CA 0.009 63.087 63.100 -0.037 0.000 0.788 367 P CB 0.567 32.260 31.700 -0.011 0.000 0.926 368 A N 1.564 124.364 122.820 -0.033 0.000 3.135 368 A HA 0.093 4.415 4.320 0.004 0.000 0.253 368 A C 0.612 178.199 177.584 0.006 0.000 1.638 368 A CA -0.074 51.952 52.037 -0.018 0.000 1.295 368 A CB -1.264 17.720 19.000 -0.028 0.000 1.106 368 A HN 0.385 nan 8.150 nan 0.000 0.648 369 K N 0.106 120.521 120.400 0.026 0.000 2.485 369 K HA 0.290 4.612 4.320 0.004 0.000 0.277 369 K C -0.788 175.793 176.600 -0.031 0.000 0.990 369 K CA 0.324 56.620 56.287 0.015 0.000 0.994 369 K CB 0.478 33.004 32.500 0.043 0.000 0.906 369 K HN 0.177 nan 8.250 nan 0.000 0.488 370 V N 5.065 124.936 119.914 -0.071 0.000 2.444 370 V HA 0.170 4.292 4.120 0.004 0.000 0.294 370 V C -0.739 175.277 176.094 -0.130 0.000 1.022 370 V CA -0.707 61.518 62.300 -0.125 0.000 0.850 370 V CB 1.488 33.266 31.823 -0.075 0.000 0.992 370 V HN 1.039 nan 8.190 nan 0.000 0.426 374 G N 1.498 110.261 108.800 -0.062 0.000 2.274 374 G HA2 -0.216 3.746 3.960 0.004 0.000 0.251 374 G HA3 -0.216 3.746 3.960 0.004 0.000 0.251 374 G C -0.406 174.444 174.900 -0.083 0.000 0.836 374 G CA 1.208 46.270 45.100 -0.064 0.000 1.246 374 G HN 0.245 nan 8.290 nan 0.000 0.355 375 T N 1.936 116.406 114.554 -0.139 0.000 2.840 375 T HA 0.559 4.911 4.350 0.004 0.000 0.317 375 T C -0.580 173.976 174.700 -0.241 0.000 1.401 375 T CA -0.979 61.012 62.100 -0.181 0.000 1.028 375 T CB 1.782 70.488 68.868 -0.271 0.000 1.317 375 T HN 0.463 nan 8.240 nan 0.000 0.495 376 K N 1.947 122.252 120.400 -0.158 0.000 2.450 376 K HA 0.429 4.752 4.320 0.004 0.000 0.257 376 K C -0.944 175.662 176.600 0.010 0.000 0.953 376 K CA -0.622 55.604 56.287 -0.101 0.000 0.844 376 K CB 1.408 33.887 32.500 -0.035 0.000 1.103 376 K HN 0.661 nan 8.250 nan 0.000 0.429 377 H N 1.591 120.637 119.070 -0.040 0.000 2.472 377 H HA 0.296 4.855 4.556 0.003 0.000 0.338 377 H C -0.334 174.955 175.328 -0.066 0.000 1.133 377 H CA -0.869 55.146 56.048 -0.054 0.000 1.216 377 H CB 1.938 31.667 29.762 -0.055 0.000 1.497 377 H HN 0.229 nan 8.280 nan 0.000 0.500 378 K N 1.603 122.025 120.400 0.036 0.000 2.210 378 K HA 0.292 4.614 4.320 0.004 0.000 0.236 378 K C -0.130 176.401 176.600 -0.116 0.000 1.016 378 K CA -0.974 55.286 56.287 -0.045 0.000 0.913 378 K CB 1.808 34.269 32.500 -0.066 0.000 1.141 378 K HN 0.423 nan 8.250 nan 0.000 0.462 379 I N 1.733 122.194 120.570 -0.181 0.000 2.671 379 I HA -0.087 4.085 4.170 0.004 0.000 0.285 379 I C -0.145 175.680 176.117 -0.487 0.000 1.148 379 I CA 0.547 61.656 61.300 -0.317 0.000 1.386 379 I CB 0.285 38.059 38.000 -0.376 0.000 1.406 379 I HN 0.462 nan 8.210 nan 0.000 0.540 380 S N 7.153 122.635 115.700 -0.362 0.000 2.452 380 S HA 0.369 4.841 4.470 0.004 0.000 0.284 380 S C -0.857 173.597 174.600 -0.243 0.000 1.171 380 S CA -0.428 57.597 58.200 -0.292 0.000 1.064 380 S CB 0.383 63.481 63.200 -0.170 0.000 0.967 380 S HN 0.503 nan 8.310 nan 0.000 0.484 381 Y N 2.553 122.829 120.300 -0.041 0.000 2.328 381 Y HA 0.600 5.151 4.550 0.003 0.000 0.337 381 Y C 0.493 176.384 175.900 -0.015 0.000 1.008 381 Y CA -1.197 56.889 58.100 -0.023 0.000 1.129 381 Y CB 1.511 39.961 38.460 -0.016 0.000 1.185 381 Y HN 0.830 nan 8.280 nan 0.000 0.476 382 A N 5.706 128.634 122.820 0.180 0.000 2.328 382 A HA 0.493 4.815 4.320 0.004 0.000 0.318 382 A C -0.670 176.985 177.584 0.119 0.000 1.347 382 A CA -0.695 51.413 52.037 0.118 0.000 0.842 382 A CB 0.165 19.225 19.000 0.099 0.000 1.148 382 A HN 0.707 nan 8.150 nan 0.000 0.499 383 I N 3.459 124.086 120.570 0.095 0.000 2.416 383 I HA 0.428 4.600 4.170 0.004 0.000 0.288 383 I C -0.947 175.239 176.117 0.115 0.000 1.051 383 I CA 0.039 61.390 61.300 0.085 0.000 1.375 383 I CB 0.604 38.624 38.000 0.034 0.000 1.407 383 I HN 0.730 nan 8.210 nan 0.000 0.516 387 G N -0.815 107.975 108.800 -0.017 0.000 2.665 387 G HA2 0.484 4.446 3.960 0.004 0.000 0.220 387 G HA3 0.484 4.446 3.960 0.004 0.000 0.220 387 G C 1.427 176.299 174.900 -0.046 0.000 1.002 387 G CA 0.881 45.971 45.100 -0.018 0.000 0.893 387 G HN 2.256 nan 8.290 nan 0.000 0.586 388 G N 1.271 110.041 108.800 -0.050 0.000 2.702 388 G HA2 -0.461 3.501 3.960 0.004 0.000 0.342 388 G HA3 -0.461 3.501 3.960 0.004 0.000 0.342 388 G C 0.993 175.822 174.900 -0.117 0.000 1.258 388 G CA 1.879 46.941 45.100 -0.062 0.000 0.990 388 G HN 0.768 nan 8.290 nan 0.000 0.548 389 D N 0.026 120.366 120.400 -0.099 0.000 2.149 389 D HA -0.054 4.588 4.640 0.004 0.000 0.194 389 D C 2.535 178.546 176.300 -0.482 0.000 1.001 389 D CA 1.904 55.792 54.000 -0.187 0.000 0.849 389 D CB -0.311 40.497 40.800 0.013 0.000 0.939 389 D HN 0.298 nan 8.370 nan 0.000 0.449 390 V N 0.345 120.060 119.914 -0.333 0.000 2.407 390 V HA -0.192 3.930 4.120 0.004 0.000 0.248 390 V C 2.117 178.003 176.094 -0.348 0.000 1.055 390 V CA 1.152 63.222 62.300 -0.384 0.000 1.049 390 V CB -0.388 31.367 31.823 -0.113 0.000 0.662 390 V HN 0.194 nan 8.190 nan 0.000 0.455 391 L N -0.488 120.585 121.223 -0.250 0.000 2.049 391 L HA 0.021 4.363 4.340 0.004 0.000 0.203 391 L C 2.176 178.899 176.870 -0.245 0.000 1.074 391 L CA 1.596 56.311 54.840 -0.209 0.000 0.749 391 L CB -0.595 41.361 42.059 -0.170 0.000 0.907 391 L HN 0.154 nan 8.230 nan 0.000 0.439 392 L N 0.291 121.358 121.223 -0.261 0.000 2.151 392 L HA -0.301 4.041 4.340 0.004 0.000 0.215 392 L C 2.205 178.899 176.870 -0.293 0.000 1.084 392 L CA 1.902 56.585 54.840 -0.260 0.000 0.764 392 L CB -0.800 41.125 42.059 -0.223 0.000 0.891 392 L HN 0.472 nan 8.230 nan 0.000 0.435 393 N N -1.285 117.184 118.700 -0.385 0.000 2.520 393 N HA -0.114 4.628 4.740 0.004 0.000 0.185 393 N C 1.399 176.801 175.510 -0.180 0.000 1.068 393 N CA 0.624 53.484 53.050 -0.317 0.000 0.911 393 N CB 0.254 38.429 38.487 -0.521 0.000 0.961 393 N HN 0.108 nan 8.380 nan 0.000 0.446 394 V N -0.105 119.698 119.914 -0.185 0.000 2.436 394 V HA -0.008 4.114 4.120 0.004 0.000 0.240 394 V C 2.037 178.050 176.094 -0.136 0.000 1.040 394 V CA 0.753 62.982 62.300 -0.117 0.000 1.052 394 V CB -0.459 31.299 31.823 -0.109 0.000 0.707 394 V HN 0.248 nan 8.190 nan 0.000 0.469 395 L N 1.540 122.646 121.223 -0.196 0.000 2.261 395 L HA -0.149 4.194 4.340 0.004 0.000 0.216 395 L C 2.582 179.203 176.870 -0.415 0.000 1.114 395 L CA 1.658 56.351 54.840 -0.244 0.000 0.777 395 L CB -0.704 41.201 42.059 -0.257 0.000 0.910 395 L HN 0.565 nan 8.230 nan 0.000 0.440 396 S N -0.615 114.833 115.700 -0.419 0.000 2.453 396 S HA -0.115 4.357 4.470 0.004 0.000 0.231 396 S C 1.701 176.185 174.600 -0.193 0.000 1.005 396 S CA 0.461 58.319 58.200 -0.570 0.000 0.949 396 S CB -0.132 62.887 63.200 -0.301 0.000 0.774 396 S HN 0.430 nan 8.310 nan 0.000 0.510 397 K N 0.199 120.558 120.400 -0.068 0.000 2.404 397 K HA 0.260 4.582 4.320 0.004 0.000 0.194 397 K C 0.056 176.728 176.600 0.120 0.000 1.023 397 K CA -0.250 56.077 56.287 0.067 0.000 1.094 397 K CB -0.081 32.472 32.500 0.087 0.000 0.841 397 K HN 0.363 nan 8.250 nan 0.000 0.523 398 C N 0.070 119.433 119.300 0.104 0.000 2.500 398 C HA 0.385 4.848 4.460 0.004 0.000 0.367 398 C C 1.750 176.889 174.990 0.248 0.000 1.283 398 C CA -0.513 58.613 59.018 0.181 0.000 2.456 398 C CB 1.141 28.936 27.740 0.092 0.000 2.457 398 C HN 0.492 nan 8.230 nan 0.000 0.632 399 A N 0.660 123.587 122.820 0.179 0.000 2.127 399 A HA 0.453 4.775 4.320 0.004 0.000 0.204 399 A C 1.259 178.896 177.584 0.088 0.000 1.243 399 A CA 0.681 52.773 52.037 0.092 0.000 0.887 399 A CB -0.856 18.128 19.000 -0.026 0.000 0.933 399 A HN 1.127 nan 8.150 nan 0.000 0.479 400 G N 0.332 109.192 108.800 0.101 0.000 2.257 400 G HA2 0.186 4.148 3.960 0.004 0.000 0.235 400 G HA3 0.186 4.148 3.960 0.004 0.000 0.235 400 G C 1.002 175.946 174.900 0.073 0.000 1.225 400 G CA 0.536 45.676 45.100 0.067 0.000 0.878 400 G HN 0.442 nan 8.290 nan 0.000 0.505 401 S N 1.677 117.400 115.700 0.038 0.000 2.370 401 S HA -0.112 4.360 4.470 0.004 0.000 0.226 401 S C 2.041 176.672 174.600 0.051 0.000 1.033 401 S CA 1.762 59.976 58.200 0.023 0.000 1.011 401 S CB -0.176 63.029 63.200 0.008 0.000 0.852 401 S HN 0.652 nan 8.310 nan 0.000 0.457 402 K N -0.244 120.187 120.400 0.053 0.000 2.393 402 K HA 0.177 4.499 4.320 0.004 0.000 0.193 402 K C 1.726 178.364 176.600 0.063 0.000 1.026 402 K CA 0.103 56.425 56.287 0.058 0.000 1.064 402 K CB 0.250 32.780 32.500 0.050 0.000 0.833 402 K HN 0.229 nan 8.250 nan 0.000 0.521 403 K N 0.579 121.024 120.400 0.074 0.000 2.214 403 K HA 0.065 4.387 4.320 0.004 0.000 0.201 403 K C 0.818 177.458 176.600 0.067 0.000 1.049 403 K CA 0.005 56.319 56.287 0.046 0.000 0.978 403 K CB -0.396 32.121 32.500 0.028 0.000 0.842 403 K HN 0.041 nan 8.250 nan 0.000 0.474 404 F N 3.286 123.223 119.950 -0.021 0.000 2.628 404 F HA -0.074 4.455 4.527 0.003 0.000 0.362 404 F C 0.154 175.939 175.800 -0.025 0.000 1.148 404 F CA 0.458 58.446 58.000 -0.019 0.000 1.352 404 F CB 0.542 39.536 39.000 -0.011 0.000 1.081 404 F HN -0.103 nan 8.300 nan 0.000 0.605 405 R N 5.080 125.030 120.500 -0.917 0.000 2.522 405 R HA 0.280 4.622 4.340 0.004 0.000 0.283 405 R C -2.870 172.873 176.300 -0.929 0.000 1.074 405 R CA -2.063 53.708 56.100 -0.547 0.000 0.925 405 R CB 1.651 31.782 30.300 -0.283 0.000 1.205 405 R HN 0.358 nan 8.270 nan 0.000 0.436 406 P HA -0.035 nan 4.420 nan 0.000 0.264 406 P C -0.265 176.948 177.300 -0.144 0.000 1.183 406 P CA 0.335 63.400 63.100 -0.058 0.000 0.763 406 P CB 0.541 32.334 31.700 0.156 0.000 0.807 407 A N 5.848 128.613 122.820 -0.092 0.000 2.492 407 A HA 0.246 4.569 4.320 0.004 0.000 0.236 407 A C -1.875 175.706 177.584 -0.005 0.000 1.078 407 A CA -0.730 51.270 52.037 -0.061 0.000 0.773 407 A CB -1.436 17.571 19.000 0.011 0.000 1.023 407 A HN 0.438 nan 8.150 nan 0.000 0.504 408 P HA 0.198 nan 4.420 nan 0.000 0.265 408 P C 0.822 178.184 177.300 0.104 0.000 1.193 408 P CA 0.674 63.818 63.100 0.074 0.000 0.765 408 P CB 0.758 32.571 31.700 0.189 0.000 0.823 409 A N 3.734 126.601 122.820 0.078 0.000 1.849 409 A HA -0.022 4.300 4.320 0.004 0.000 0.216 409 A C 1.305 178.933 177.584 0.074 0.000 1.225 409 A CA 2.237 54.314 52.037 0.067 0.000 0.653 409 A CB -1.415 17.616 19.000 0.051 0.000 0.844 409 A HN 0.609 nan 8.150 nan 0.000 0.453 410 A N -1.520 121.342 122.820 0.069 0.000 3.179 410 A HA 0.710 5.032 4.320 0.004 0.000 0.213 410 A C 0.805 178.413 177.584 0.041 0.000 1.752 410 A CA 0.138 52.202 52.037 0.044 0.000 0.857 410 A CB -0.646 18.367 19.000 0.021 0.000 1.798 410 A HN 1.673 nan 8.150 nan 0.000 0.606 411 A N -0.498 122.298 122.820 -0.040 0.000 2.440 411 A HA 0.531 4.853 4.320 0.004 0.000 0.251 411 A C -0.265 177.252 177.584 -0.112 0.000 1.089 411 A CA -0.046 51.881 52.037 -0.182 0.000 0.779 411 A CB -0.912 17.978 19.000 -0.182 0.000 1.022 411 A HN 1.252 nan 8.150 nan 0.000 0.492 412 F N 0.600 120.549 119.950 -0.001 0.000 2.522 412 F HA 0.764 5.293 4.527 0.003 0.000 0.324 412 F C 0.423 176.221 175.800 -0.003 0.000 1.077 412 F CA -1.065 56.933 58.000 -0.004 0.000 0.944 412 F CB 1.089 40.085 39.000 -0.007 0.000 1.175 412 F HN 0.701 nan 8.300 nan 0.000 0.468 413 A N 2.775 125.737 122.820 0.237 0.000 2.531 413 A HA 0.324 4.646 4.320 0.004 0.000 0.236 413 A C 0.578 178.307 177.584 0.242 0.000 1.062 413 A CA -0.359 51.773 52.037 0.158 0.000 0.760 413 A CB 0.113 19.175 19.000 0.103 0.000 0.995 413 A HN 0.933 nan 8.150 nan 0.000 0.501 414 R N 0.914 121.492 120.500 0.130 0.000 2.688 414 R HA 0.115 4.457 4.340 0.004 0.000 0.396 414 R C -0.864 175.470 176.300 0.056 0.000 1.081 414 R CA -0.210 55.967 56.100 0.129 0.000 1.093 414 R CB 0.415 30.794 30.300 0.132 0.000 1.338 414 R HN 0.940 nan 8.270 nan 0.000 0.613 415 E N -0.093 120.133 120.200 0.043 0.000 2.349 415 E HA 0.156 4.508 4.350 0.004 0.000 0.265 415 E C 0.023 176.604 176.600 -0.032 0.000 1.064 415 E CA -0.612 55.800 56.400 0.020 0.000 0.886 415 E CB 0.400 30.127 29.700 0.044 0.000 1.036 415 E HN 0.062 nan 8.360 nan 0.000 0.413 416 C N 3.067 122.336 119.300 -0.051 0.000 2.563 416 C HA 0.123 4.585 4.460 0.004 0.000 0.411 416 C C 0.498 175.356 174.990 -0.219 0.000 1.386 416 C CA -0.640 58.287 59.018 -0.151 0.000 1.703 416 C CB -0.903 26.773 27.740 -0.105 0.000 2.596 416 C HN 0.442 nan 8.230 nan 0.000 0.605 417 R N 2.015 122.219 120.500 -0.494 0.000 2.357 417 R HA 0.494 4.836 4.340 0.004 0.000 0.296 417 R C 0.545 176.641 176.300 -0.339 0.000 1.052 417 R CA 0.159 55.971 56.100 -0.480 0.000 0.988 417 R CB 0.866 30.757 30.300 -0.682 0.000 1.025 417 R HN 0.990 nan 8.270 nan 0.000 0.469 418 G N 1.962 110.649 108.800 -0.189 0.000 2.451 418 G HA2 0.578 4.540 3.960 0.004 0.000 0.303 418 G HA3 0.578 4.540 3.960 0.004 0.000 0.303 418 G C -0.883 173.967 174.900 -0.083 0.000 1.166 418 G CA -0.380 44.628 45.100 -0.154 0.000 0.884 418 G HN 0.478 nan 8.290 nan 0.000 0.514 419 F N -0.544 119.274 119.950 -0.220 0.000 2.641 419 F HA 0.690 5.219 4.527 0.004 0.000 0.308 419 F C -1.643 174.076 175.800 -0.134 0.000 1.105 419 F CA -2.227 55.667 58.000 -0.177 0.000 0.964 419 F CB 0.820 39.844 39.000 0.040 0.000 1.294 419 F HN 0.427 nan 8.300 nan 0.000 0.442 420 Y N 2.507 122.901 120.300 0.156 0.000 2.334 420 Y HA 0.694 5.246 4.550 0.004 0.000 0.325 420 Y C -0.028 176.127 175.900 0.424 0.000 1.308 420 Y CA -0.545 57.694 58.100 0.231 0.000 1.389 420 Y CB 1.050 39.616 38.460 0.176 0.000 1.328 420 Y HN 0.663 nan 8.280 nan 0.000 0.532 421 F N -2.660 117.389 119.950 0.166 0.000 2.741 421 F HA 0.611 5.140 4.527 0.004 0.000 0.311 421 F C -1.520 174.335 175.800 0.091 0.000 1.149 421 F CA -2.009 56.078 58.000 0.145 0.000 0.930 421 F CB 1.009 40.083 39.000 0.123 0.000 1.312 421 F HN 0.402 nan 8.300 nan 0.000 0.450 422 E N 1.005 121.227 120.200 0.037 0.000 2.212 422 E HA 0.664 5.016 4.350 0.004 0.000 0.270 422 E C -1.843 174.712 176.600 -0.074 0.000 0.956 422 E CA -1.180 55.164 56.400 -0.093 0.000 0.825 422 E CB 2.681 32.373 29.700 -0.012 0.000 1.167 422 E HN 0.574 nan 8.360 nan 0.000 0.400 423 L N 2.615 123.763 121.223 -0.124 0.000 2.406 423 L HA 0.302 4.644 4.340 0.004 0.000 0.272 423 L C -1.512 175.293 176.870 -0.108 0.000 0.980 423 L CA -0.512 54.295 54.840 -0.056 0.000 0.831 423 L CB 1.700 43.749 42.059 -0.016 0.000 1.253 423 L HN 0.420 nan 8.230 nan 0.000 0.406 424 Q N 2.924 122.638 119.800 -0.143 0.000 2.330 424 Q HA 0.390 4.732 4.340 0.004 0.000 0.269 424 Q C -0.764 175.018 176.000 -0.362 0.000 1.022 424 Q CA -0.357 55.326 55.803 -0.200 0.000 0.796 424 Q CB 1.542 30.209 28.738 -0.118 0.000 1.271 424 Q HN 0.655 nan 8.270 nan 0.000 0.450 425 E N 2.992 122.921 120.200 -0.453 0.000 2.436 425 E HA 0.240 4.593 4.350 0.004 0.000 0.262 425 E C -0.811 175.613 176.600 -0.294 0.000 1.063 425 E CA 0.284 56.338 56.400 -0.576 0.000 0.944 425 E CB 0.499 29.978 29.700 -0.368 0.000 0.950 425 E HN 0.676 nan 8.360 nan 0.000 0.444 426 L N 1.459 122.558 121.223 -0.206 0.000 2.309 426 L HA 0.364 4.706 4.340 0.004 0.000 0.240 426 L C -0.735 176.134 176.870 -0.001 0.000 1.136 426 L CA -1.410 53.390 54.840 -0.068 0.000 0.985 426 L CB 0.976 43.019 42.059 -0.027 0.000 1.572 426 L HN 0.509 nan 8.230 nan 0.000 0.426 427 K N 1.048 121.460 120.400 0.021 0.000 2.295 427 K HA 0.079 4.402 4.320 0.004 0.000 0.270 427 K C -0.384 176.256 176.600 0.067 0.000 1.011 427 K CA -0.068 56.241 56.287 0.037 0.000 0.953 427 K CB 0.862 33.381 32.500 0.031 0.000 0.956 427 K HN 0.512 nan 8.250 nan 0.000 0.477 428 E N 1.992 122.230 120.200 0.063 0.000 2.029 428 E HA -0.021 4.332 4.350 0.004 0.000 0.276 428 E C -1.078 175.564 176.600 0.070 0.000 1.163 428 E CA -0.033 56.414 56.400 0.079 0.000 0.909 428 E CB 0.351 30.089 29.700 0.063 0.000 1.046 428 E HN 0.586 nan 8.360 nan 0.000 0.406 429 D N 2.654 123.109 120.400 0.092 0.000 2.687 429 D HA 0.187 4.830 4.640 0.004 0.000 0.264 429 D C -0.863 175.484 176.300 0.079 0.000 1.091 429 D CA -0.579 53.468 54.000 0.079 0.000 1.123 429 D CB 1.189 42.041 40.800 0.086 0.000 1.407 429 D HN 0.282 nan 8.370 nan 0.000 0.591 430 D N -0.289 120.152 120.400 0.069 0.000 2.344 430 D HA 0.218 4.860 4.640 0.004 0.000 0.244 430 D C -0.479 175.932 176.300 0.184 0.000 1.134 430 D CA 0.197 54.219 54.000 0.037 0.000 0.930 430 D CB 0.802 41.659 40.800 0.096 0.000 1.175 430 D HN 0.355 nan 8.370 nan 0.000 0.437 431 Y N -1.527 118.910 120.300 0.228 0.000 2.536 431 Y HA 0.607 5.159 4.550 0.003 0.000 0.347 431 Y C -1.663 174.475 175.900 0.397 0.000 1.000 431 Y CA -1.548 56.716 58.100 0.273 0.000 1.051 431 Y CB 0.769 39.325 38.460 0.161 0.000 1.259 431 Y HN 0.180 nan 8.280 nan 0.000 0.468 432 Y N 1.078 121.614 120.300 0.393 0.000 2.376 432 Y HA 0.780 5.332 4.550 0.003 0.000 0.340 432 Y C 0.332 176.421 175.900 0.315 0.000 0.965 432 Y CA -1.062 57.217 58.100 0.299 0.000 1.078 432 Y CB 2.356 40.942 38.460 0.210 0.000 1.193 432 Y HN 1.056 nan 8.280 nan 0.000 0.452 433 G N 2.722 111.717 108.800 0.324 0.000 2.680 433 G HA2 0.764 4.726 3.960 0.004 0.000 0.290 433 G HA3 0.764 4.726 3.960 0.004 0.000 0.290 433 G C -1.639 173.345 174.900 0.140 0.000 1.355 433 G CA -0.998 44.247 45.100 0.241 0.000 0.903 433 G HN 0.676 nan 8.290 nan 0.000 0.474 434 I N -2.194 118.435 120.570 0.099 0.000 2.722 434 I HA 0.740 4.912 4.170 0.004 0.000 0.295 434 I C -1.018 175.066 176.117 -0.055 0.000 1.161 434 I CA -0.788 60.505 61.300 -0.010 0.000 1.032 434 I CB 2.527 40.471 38.000 -0.095 0.000 1.244 434 I HN 0.337 nan 8.210 nan 0.000 0.421 435 T N 6.119 120.627 114.554 -0.076 0.000 2.807 435 T HA 0.588 4.940 4.350 0.004 0.000 0.279 435 T C -0.430 174.214 174.700 -0.093 0.000 0.993 435 T CA -0.447 61.594 62.100 -0.099 0.000 0.970 435 T CB 1.534 70.350 68.868 -0.087 0.000 0.950 435 T HN 0.318 nan 8.240 nan 0.000 0.441 436 L N 3.563 124.736 121.223 -0.084 0.000 2.326 436 L HA 0.351 4.694 4.340 0.004 0.000 0.278 436 L C 0.908 177.839 176.870 0.101 0.000 1.092 436 L CA -0.109 54.736 54.840 0.007 0.000 0.810 436 L CB 0.607 42.708 42.059 0.071 0.000 1.153 436 L HN 0.945 nan 8.230 nan 0.000 0.439 437 S N 1.290 117.019 115.700 0.049 0.000 3.255 437 S HA -0.182 4.290 4.470 0.004 0.000 0.393 437 S C 0.364 175.031 174.600 0.111 0.000 1.170 437 S CA -0.109 58.120 58.200 0.048 0.000 0.926 437 S CB -0.148 63.061 63.200 0.015 0.000 0.627 437 S HN 0.612 nan 8.310 nan 0.000 0.465 438 D N 2.533 122.985 120.400 0.086 0.000 2.801 438 D HA 0.041 4.683 4.640 0.004 0.000 0.249 438 D C 0.518 176.849 176.300 0.052 0.000 1.273 438 D CA 0.865 54.933 54.000 0.113 0.000 0.953 438 D CB -0.719 40.118 40.800 0.062 0.000 1.134 438 D HN 0.824 nan 8.370 nan 0.000 0.449 439 D N -1.213 119.184 120.400 -0.005 0.000 3.785 439 D HA -0.043 4.599 4.640 0.004 0.000 0.241 439 D C -0.707 175.516 176.300 -0.129 0.000 1.488 439 D CA -0.489 53.465 54.000 -0.077 0.000 0.912 439 D CB -0.525 40.255 40.800 -0.034 0.000 1.418 439 D HN 0.038 nan 8.370 nan 0.000 0.749 440 S N -0.444 115.086 115.700 -0.282 0.000 2.615 440 S HA 0.399 4.871 4.470 0.004 0.000 0.269 440 S C 0.532 174.900 174.600 -0.387 0.000 1.161 440 S CA -0.419 57.638 58.200 -0.237 0.000 0.817 440 S CB 1.496 64.625 63.200 -0.119 0.000 1.131 440 S HN -0.003 nan 8.310 nan 0.000 0.467 441 D N -0.210 120.079 120.400 -0.185 0.000 2.351 441 D HA -0.188 4.454 4.640 0.004 0.000 0.216 441 D C 0.523 176.773 176.300 -0.083 0.000 0.968 441 D CA 1.494 55.421 54.000 -0.121 0.000 0.899 441 D CB -1.044 39.736 40.800 -0.033 0.000 0.907 441 D HN 0.917 nan 8.370 nan 0.000 0.514 442 H N -0.734 118.288 119.070 -0.081 0.000 2.861 442 H HA -0.166 4.392 4.556 0.003 0.000 0.289 442 H C -0.455 174.745 175.328 -0.213 0.000 1.176 442 H CA 0.572 56.501 56.048 -0.198 0.000 1.146 442 H CB -1.542 28.003 29.762 -0.361 0.000 1.330 442 H HN 0.356 nan 8.280 nan 0.000 0.379 443 Q N 0.497 120.348 119.800 0.085 0.000 2.292 443 Q HA 0.468 4.810 4.340 0.004 0.000 0.270 443 Q C -0.680 175.461 176.000 0.236 0.000 1.024 443 Q CA -0.869 55.007 55.803 0.121 0.000 0.768 443 Q CB 1.693 30.458 28.738 0.045 0.000 1.250 443 Q HN 0.254 nan 8.270 nan 0.000 0.447 444 F N -0.082 119.856 119.950 -0.019 0.000 2.654 444 F HA 0.779 5.308 4.527 0.003 0.000 0.334 444 F C -1.585 174.189 175.800 -0.044 0.000 1.078 444 F CA -1.627 56.359 58.000 -0.023 0.000 0.986 444 F CB 0.595 39.583 39.000 -0.021 0.000 1.362 444 F HN 0.222 nan 8.300 nan 0.000 0.498 445 L N 2.299 123.513 121.223 -0.014 0.000 2.295 445 L HA 0.502 4.845 4.340 0.004 0.000 0.285 445 L C -0.355 176.373 176.870 -0.238 0.000 1.035 445 L CA -0.496 54.244 54.840 -0.168 0.000 0.806 445 L CB 1.324 43.355 42.059 -0.046 0.000 1.214 445 L HN 0.609 nan 8.230 nan 0.000 0.426 446 L N 2.542 123.534 121.223 -0.385 0.000 2.399 446 L HA 0.350 4.692 4.340 0.004 0.000 0.266 446 L C 1.649 178.388 176.870 -0.218 0.000 1.114 446 L CA -0.210 54.406 54.840 -0.373 0.000 0.804 446 L CB 1.184 42.922 42.059 -0.535 0.000 1.146 446 L HN 0.866 nan 8.230 nan 0.000 0.451 447 A N 2.735 125.453 122.820 -0.170 0.000 1.944 447 A HA -0.294 4.028 4.320 0.004 0.000 0.222 447 A C 1.828 179.322 177.584 -0.150 0.000 1.237 447 A CA 2.489 54.445 52.037 -0.136 0.000 0.668 447 A CB -1.036 17.890 19.000 -0.123 0.000 0.830 447 A HN 0.995 nan 8.150 nan 0.000 0.471 448 N N -1.146 117.447 118.700 -0.178 0.000 2.585 448 N HA -0.202 4.540 4.740 0.004 0.000 0.188 448 N C 0.506 175.896 175.510 -0.200 0.000 1.102 448 N CA 1.495 54.425 53.050 -0.200 0.000 0.920 448 N CB -0.340 38.019 38.487 -0.213 0.000 0.963 448 N HN 0.728 nan 8.380 nan 0.000 0.447 449 Q N -1.612 118.098 119.800 -0.150 0.000 2.431 449 Q HA -0.091 4.251 4.340 0.004 0.000 0.230 449 Q C -1.126 174.867 176.000 -0.011 0.000 0.701 449 Q CA 0.307 56.072 55.803 -0.063 0.000 1.290 449 Q CB -1.448 27.295 28.738 0.008 0.000 1.362 449 Q HN 0.204 nan 8.270 nan 0.000 0.762 450 V N 1.422 121.267 119.914 -0.116 0.000 2.498 450 V HA 0.207 4.329 4.120 0.004 0.000 0.279 450 V C 0.589 176.575 176.094 -0.179 0.000 1.048 450 V CA -0.243 62.013 62.300 -0.073 0.000 0.967 450 V CB 1.679 33.432 31.823 -0.117 0.000 0.988 450 V HN 0.067 nan 8.190 nan 0.000 0.473 451 V N 7.203 127.060 119.914 -0.095 0.000 2.479 451 V HA 0.259 4.381 4.120 0.004 0.000 0.281 451 V C 0.123 176.096 176.094 -0.202 0.000 1.031 451 V CA 0.101 62.312 62.300 -0.149 0.000 1.038 451 V CB 0.998 32.777 31.823 -0.072 0.000 0.981 451 V HN 0.720 nan 8.190 nan 0.000 0.478 452 V N 2.113 121.847 119.914 -0.300 0.000 2.914 452 V HA 0.590 4.712 4.120 0.004 0.000 0.314 452 V C -0.380 175.727 176.094 0.022 0.000 1.084 452 V CA -0.914 61.281 62.300 -0.174 0.000 0.963 452 V CB 1.975 33.636 31.823 -0.269 0.000 1.025 452 V HN 0.833 nan 8.190 nan 0.000 0.432 453 H N 3.703 122.852 119.070 0.131 0.000 2.487 453 H HA 0.423 4.981 4.556 0.004 0.000 0.333 453 H C 0.043 175.439 175.328 0.114 0.000 1.114 453 H CA -0.197 55.900 56.048 0.083 0.000 1.310 453 H CB 1.791 31.516 29.762 -0.063 0.000 1.462 453 H HN 1.038 nan 8.280 nan 0.000 0.516 454 N N 0.000 118.697 118.700 -0.004 0.000 1.763 454 N HA 0.000 4.742 4.740 0.004 0.000 0.220 454 N CA 0.000 53.138 53.050 0.146 0.000 0.885 454 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 454 N HN 0.000 nan 8.380 nan 0.000 0.667