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 3lws_1_E DATA FIRST_RESID 2 DATA SEQUENCE NRLRTSFQQT TGQISGHGKR NVGVLKTAFA AVADEXASDQ YGTGAIIEPF DATA SEQUENCE EQKFADVLGX DDAVFFPSGT XAQQVALRIW SDETDNRTVA YHPLCHLEIH DATA SEQUENCE EQDGLKELHP IETILVGAAD RLXTLDEIKA LPDIACLLLE LPQREIGGVA DATA SEQUENCE PAFSELETIS RYCRERGIRL HLDGARLFEX LPYYEKTAAE IAGLFDSIYI DATA SEQUENCE SFYXGLGGIA GAILAGPAAF CQTARIWKRR YGGDLISLYP YIVSADYYYE DATA SEQUENCE LRKDRXGQYY EQAKQLAEQF NALPGVHTTP EVPVSNXFHL HFDGQAADIS DATA SEQUENCE PKLEQVQEET GLGFVGYLVD KDGYCSTEIS VGDAYGELDQ QTRDAGFARL DATA SEQUENCE RQAF 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.527 175.510 0.029 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.499 38.487 0.020 0.000 1.341 3 R N 2.111 122.626 120.500 0.025 0.000 2.119 3 R HA 0.108 4.448 4.340 0.001 0.000 0.222 3 R C 1.683 178.011 176.300 0.047 0.000 1.088 3 R CA 0.646 56.764 56.100 0.032 0.000 0.984 3 R CB 0.103 30.415 30.300 0.020 0.000 0.884 3 R HN 0.439 nan 8.270 nan 0.000 0.447 4 L N 1.417 122.664 121.223 0.041 0.000 2.012 4 L HA -0.164 4.177 4.340 0.001 0.000 0.210 4 L C 2.461 179.393 176.870 0.102 0.000 1.073 4 L CA 1.842 56.715 54.840 0.055 0.000 0.748 4 L CB -0.492 41.577 42.059 0.017 0.000 0.891 4 L HN 0.135 nan 8.230 nan 0.000 0.431 5 R N -1.502 119.050 120.500 0.087 0.000 2.096 5 R HA -0.147 4.193 4.340 0.001 0.000 0.235 5 R C 1.930 178.324 176.300 0.157 0.000 1.127 5 R CA 1.911 58.082 56.100 0.117 0.000 0.968 5 R CB -0.306 30.038 30.300 0.073 0.000 0.861 5 R HN 0.409 nan 8.270 nan 0.000 0.440 6 T N 0.117 114.735 114.554 0.107 0.000 2.812 6 T HA -0.119 4.231 4.350 0.001 0.000 0.264 6 T C 1.846 176.603 174.700 0.096 0.000 1.042 6 T CA 1.514 63.668 62.100 0.090 0.000 1.140 6 T CB -0.196 68.706 68.868 0.056 0.000 0.870 6 T HN 0.484 nan 8.240 nan 0.000 0.445 7 S N 1.160 116.922 115.700 0.104 0.000 2.399 7 S HA -0.115 4.355 4.470 0.001 0.000 0.231 7 S C 1.841 176.515 174.600 0.123 0.000 1.022 7 S CA 0.789 59.047 58.200 0.095 0.000 0.983 7 S CB -0.794 62.462 63.200 0.093 0.000 0.803 7 S HN 0.455 nan 8.310 nan 0.000 0.480 8 F N 2.009 121.979 119.950 0.034 0.000 2.149 8 F HA 0.141 4.668 4.527 0.001 0.000 0.294 8 F C 2.693 178.508 175.800 0.026 0.000 1.095 8 F CA 1.467 59.488 58.000 0.036 0.000 1.276 8 F CB -0.395 38.633 39.000 0.047 0.000 1.023 8 F HN 0.193 nan 8.300 nan 0.000 0.480 9 Q N -0.502 119.412 119.800 0.190 0.000 2.291 9 Q HA -0.164 4.176 4.340 0.001 0.000 0.205 9 Q C 1.627 177.619 176.000 -0.014 0.000 0.970 9 Q CA 0.820 56.676 55.803 0.088 0.000 0.876 9 Q CB -0.083 28.732 28.738 0.129 0.000 0.935 9 Q HN 0.410 nan 8.270 nan 0.000 0.455 10 Q N 0.162 119.952 119.800 -0.017 0.000 2.403 10 Q HA 0.014 4.354 4.340 0.001 0.000 0.203 10 Q C 0.589 176.546 176.000 -0.072 0.000 0.932 10 Q CA 0.446 56.231 55.803 -0.029 0.000 0.945 10 Q CB 0.176 28.911 28.738 -0.004 0.000 1.045 10 Q HN 0.407 nan 8.270 nan 0.000 0.511 11 T N -1.686 112.781 114.554 -0.146 0.000 2.813 11 T HA 0.163 4.513 4.350 0.001 0.000 0.297 11 T C 1.327 175.936 174.700 -0.151 0.000 1.036 11 T CA 0.247 62.242 62.100 -0.175 0.000 1.044 11 T CB 1.117 69.808 68.868 -0.295 0.000 0.993 11 T HN 0.199 nan 8.240 nan 0.000 0.535 12 T N -2.868 111.609 114.554 -0.127 0.000 3.040 12 T HA 0.476 4.827 4.350 0.001 0.000 0.250 12 T C 0.755 175.391 174.700 -0.106 0.000 1.058 12 T CA 0.129 62.173 62.100 -0.093 0.000 0.988 12 T CB -0.170 68.659 68.868 -0.064 0.000 0.993 12 T HN 1.135 nan 8.240 nan 0.000 0.519 13 G N 0.021 108.727 108.800 -0.156 0.000 2.677 13 G HA2 0.606 4.567 3.960 0.001 0.000 0.291 13 G HA3 0.606 4.567 3.960 0.001 0.000 0.291 13 G C -2.331 172.420 174.900 -0.248 0.000 1.435 13 G CA -0.994 44.008 45.100 -0.162 0.000 0.826 13 G HN 0.282 nan 8.290 nan 0.000 0.491 14 Q N -0.689 118.986 119.800 -0.208 0.000 2.416 14 Q HA 0.428 4.768 4.340 0.001 0.000 0.281 14 Q C 1.021 176.963 176.000 -0.097 0.000 1.067 14 Q CA -0.828 54.841 55.803 -0.224 0.000 0.809 14 Q CB 2.644 31.258 28.738 -0.208 0.000 1.418 14 Q HN 0.677 nan 8.270 nan 0.000 0.411 15 I N -2.164 118.368 120.570 -0.063 0.000 2.716 15 I HA 0.113 4.283 4.170 0.001 0.000 0.259 15 I C 0.369 176.595 176.117 0.183 0.000 1.172 15 I CA 0.248 61.614 61.300 0.110 0.000 1.478 15 I CB 0.256 38.341 38.000 0.142 0.000 1.104 15 I HN 0.404 nan 8.210 nan 0.000 0.439 16 S N 0.585 116.372 115.700 0.146 0.000 2.638 16 S HA 0.793 5.263 4.470 0.001 0.000 0.298 16 S C 0.375 174.991 174.600 0.027 0.000 1.111 16 S CA -0.060 58.187 58.200 0.078 0.000 1.027 16 S CB 1.355 64.608 63.200 0.088 0.000 1.064 16 S HN 0.864 nan 8.310 nan 0.000 0.525 17 G N 0.903 109.635 108.800 -0.112 0.000 2.752 17 G HA2 -0.187 3.774 3.960 0.001 0.000 0.234 17 G HA3 -0.187 3.774 3.960 0.001 0.000 0.234 17 G C -0.129 174.630 174.900 -0.235 0.000 1.367 17 G CA 0.059 45.058 45.100 -0.168 0.000 0.879 17 G HN 0.945 nan 8.290 nan 0.000 0.563 18 H N 1.119 120.190 119.070 0.002 0.000 2.755 18 H HA 0.426 4.982 4.556 0.000 0.000 0.273 18 H C 1.506 176.854 175.328 0.034 0.000 1.055 18 H CA 1.482 57.534 56.048 0.007 0.000 1.191 18 H CB 0.473 30.234 29.762 -0.002 0.000 1.536 18 H HN 1.941 nan 8.280 nan 0.000 0.529 19 G N 1.290 110.167 108.800 0.127 0.000 2.549 19 G HA2 -0.203 3.757 3.960 0.001 0.000 0.404 19 G HA3 -0.203 3.757 3.960 0.001 0.000 0.404 19 G C -1.015 173.942 174.900 0.095 0.000 1.292 19 G CA -1.078 44.077 45.100 0.090 0.000 0.935 19 G HN 0.096 nan 8.290 nan 0.000 0.512 20 K N 0.240 120.683 120.400 0.072 0.000 2.412 20 K HA 0.344 4.664 4.320 0.001 0.000 0.281 20 K C 1.055 177.698 176.600 0.072 0.000 1.027 20 K CA -0.020 56.310 56.287 0.071 0.000 0.989 20 K CB 0.528 33.060 32.500 0.052 0.000 0.935 20 K HN 0.552 nan 8.250 nan 0.000 0.475 21 R N 3.586 124.130 120.500 0.074 0.000 2.878 21 R HA -0.005 4.335 4.340 0.001 0.000 0.239 21 R C -0.603 175.729 176.300 0.053 0.000 1.515 21 R CA -0.131 56.007 56.100 0.063 0.000 1.210 21 R CB -0.685 29.654 30.300 0.065 0.000 1.209 21 R HN 0.713 nan 8.270 nan 0.000 0.610 22 N N 0.023 118.755 118.700 0.053 0.000 2.653 22 N HA 0.066 4.806 4.740 0.001 0.000 0.294 22 N C 0.591 176.132 175.510 0.052 0.000 1.305 22 N CA -0.914 52.164 53.050 0.048 0.000 0.827 22 N CB 0.636 39.150 38.487 0.045 0.000 1.415 22 N HN -0.096 nan 8.380 nan 0.000 0.546 23 V N -0.127 119.812 119.914 0.043 0.000 2.568 23 V HA -0.085 4.035 4.120 0.001 0.000 0.253 23 V C 2.168 178.296 176.094 0.056 0.000 1.072 23 V CA 2.340 64.664 62.300 0.040 0.000 1.084 23 V CB -1.338 30.498 31.823 0.022 0.000 0.676 23 V HN 0.908 nan 8.190 nan 0.000 0.469 24 G N -0.439 108.397 108.800 0.060 0.000 2.470 24 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 24 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 24 G C 1.572 176.540 174.900 0.113 0.000 1.121 24 G CA 1.057 46.201 45.100 0.074 0.000 0.766 24 G HN 0.425 nan 8.290 nan 0.000 0.553 25 V N 0.582 120.571 119.914 0.125 0.000 2.295 25 V HA -0.141 3.979 4.120 0.001 0.000 0.246 25 V C 2.633 178.881 176.094 0.257 0.000 1.049 25 V CA 1.720 64.132 62.300 0.186 0.000 1.024 25 V CB -0.423 31.447 31.823 0.079 0.000 0.648 25 V HN 0.401 nan 8.190 nan 0.000 0.447 26 L N -0.132 121.204 121.223 0.189 0.000 2.072 26 L HA -0.112 4.229 4.340 0.001 0.000 0.205 26 L C 2.416 179.409 176.870 0.205 0.000 1.079 26 L CA 1.895 56.869 54.840 0.224 0.000 0.752 26 L CB -0.503 41.642 42.059 0.144 0.000 0.906 26 L HN 0.176 nan 8.230 nan 0.000 0.436 27 K N -1.179 119.291 120.400 0.116 0.000 2.097 27 K HA -0.103 4.217 4.320 0.001 0.000 0.205 27 K C 1.916 178.535 176.600 0.031 0.000 1.050 27 K CA 1.710 58.046 56.287 0.082 0.000 0.938 27 K CB -0.352 32.175 32.500 0.044 0.000 0.718 27 K HN 0.353 nan 8.250 nan 0.000 0.442 28 T N 1.206 115.761 114.554 0.001 0.000 2.684 28 T HA -0.183 4.167 4.350 0.001 0.000 0.267 28 T C 2.015 176.424 174.700 -0.484 0.000 1.036 28 T CA 1.551 63.578 62.100 -0.121 0.000 1.148 28 T CB -0.302 68.571 68.868 0.008 0.000 0.863 28 T HN 0.343 nan 8.240 nan 0.000 0.436 29 A N 0.404 122.873 122.820 -0.585 0.000 1.978 29 A HA -0.009 4.311 4.320 0.001 0.000 0.220 29 A C 1.853 179.027 177.584 -0.684 0.000 1.170 29 A CA 1.335 52.732 52.037 -1.067 0.000 0.636 29 A CB -0.858 17.828 19.000 -0.523 0.000 0.810 29 A HN 0.525 nan 8.150 nan 0.000 0.448 30 F N -0.701 119.090 119.950 -0.265 0.000 2.789 30 F HA 0.232 4.760 4.527 0.000 0.000 0.300 30 F C 2.430 178.157 175.800 -0.122 0.000 1.132 30 F CA 0.379 58.293 58.000 -0.143 0.000 1.404 30 F CB 0.050 39.005 39.000 -0.074 0.000 1.114 30 F HN 0.250 nan 8.300 nan 0.000 0.584 31 A N -0.009 122.788 122.820 -0.039 0.000 1.969 31 A HA 0.022 4.342 4.320 0.001 0.000 0.218 31 A C 2.156 179.728 177.584 -0.019 0.000 1.169 31 A CA 1.515 53.542 52.037 -0.016 0.000 0.635 31 A CB -0.825 18.156 19.000 -0.032 0.000 0.810 31 A HN 0.214 nan 8.150 nan 0.000 0.445 32 A N -0.735 122.053 122.820 -0.053 0.000 2.337 32 A HA 0.507 4.827 4.320 0.001 0.000 0.227 32 A C 0.223 177.790 177.584 -0.027 0.000 1.259 32 A CA -0.011 52.012 52.037 -0.024 0.000 0.870 32 A CB -0.176 18.826 19.000 0.003 0.000 0.927 32 A HN 0.207 nan 8.150 nan 0.000 0.497 33 V N 0.906 120.805 119.914 -0.026 0.000 2.398 33 V HA 0.575 4.696 4.120 0.001 0.000 0.286 33 V C 0.664 176.771 176.094 0.022 0.000 1.026 33 V CA -0.774 61.517 62.300 -0.015 0.000 0.868 33 V CB 1.056 32.848 31.823 -0.051 0.000 0.982 33 V HN 0.456 nan 8.190 nan 0.000 0.443 34 A N 3.046 125.866 122.820 -0.000 0.000 2.477 34 A HA 0.226 4.546 4.320 0.001 0.000 0.246 34 A C 1.144 178.723 177.584 -0.009 0.000 1.078 34 A CA -0.265 51.770 52.037 -0.004 0.000 0.770 34 A CB 0.011 19.002 19.000 -0.015 0.000 1.011 34 A HN 0.897 nan 8.150 nan 0.000 0.494 35 D N 1.428 121.821 120.400 -0.011 0.000 2.133 35 D HA -0.123 4.518 4.640 0.001 0.000 0.195 35 D C 0.699 176.967 176.300 -0.054 0.000 0.997 35 D CA 1.713 55.696 54.000 -0.029 0.000 0.840 35 D CB -0.147 40.637 40.800 -0.026 0.000 0.947 35 D HN 0.788 nan 8.370 nan 0.000 0.452 39 S N 1.466 117.021 115.700 -0.241 0.000 2.566 39 S HA 0.336 4.806 4.470 0.001 0.000 0.280 39 S C 0.507 175.060 174.600 -0.078 0.000 1.343 39 S CA 0.325 58.394 58.200 -0.218 0.000 1.036 39 S CB 0.008 63.168 63.200 -0.068 0.000 0.866 39 S HN 0.960 nan 8.310 nan 0.000 0.526 40 D N 2.224 122.621 120.400 -0.006 0.000 2.354 40 D HA 0.056 4.696 4.640 0.001 0.000 0.238 40 D C -0.184 176.091 176.300 -0.042 0.000 1.250 40 D CA -0.049 53.944 54.000 -0.012 0.000 0.911 40 D CB 0.274 41.066 40.800 -0.014 0.000 1.163 40 D HN 0.621 nan 8.370 nan 0.000 0.456 41 Q N 0.255 120.025 119.800 -0.049 0.000 2.350 41 Q HA 0.168 4.508 4.340 0.001 0.000 0.255 41 Q C -1.244 174.752 176.000 -0.008 0.000 0.951 41 Q CA -0.840 54.900 55.803 -0.105 0.000 0.751 41 Q CB 0.430 29.150 28.738 -0.030 0.000 1.296 41 Q HN 0.422 nan 8.270 nan 0.000 0.453 42 Y N 2.168 122.476 120.300 0.014 0.000 3.001 42 Y HA -0.308 4.243 4.550 0.001 0.000 0.207 42 Y C 1.163 177.066 175.900 0.004 0.000 1.231 42 Y CA 1.795 59.900 58.100 0.009 0.000 1.024 42 Y CB -1.693 36.771 38.460 0.006 0.000 1.267 42 Y HN 1.022 nan 8.280 nan 0.000 0.501 43 G N -1.231 107.626 108.800 0.095 0.000 2.159 43 G HA2 -0.172 3.789 3.960 0.001 0.000 0.256 43 G HA3 -0.172 3.789 3.960 0.001 0.000 0.256 43 G C 0.245 175.181 174.900 0.060 0.000 0.977 43 G CA 0.740 45.879 45.100 0.065 0.000 0.652 43 G HN 1.351 nan 8.290 nan 0.000 0.531 44 T N -3.351 111.239 114.554 0.060 0.000 2.838 44 T HA 0.957 5.307 4.350 0.001 0.000 0.292 44 T C 0.930 175.652 174.700 0.036 0.000 1.113 44 T CA 0.648 62.780 62.100 0.052 0.000 1.008 44 T CB 2.156 71.059 68.868 0.058 0.000 1.259 44 T HN 2.272 nan 8.240 nan 0.000 0.520 45 G N 0.521 109.340 108.800 0.033 0.000 2.508 45 G HA2 0.366 4.326 3.960 0.001 0.000 0.220 45 G HA3 0.366 4.326 3.960 0.001 0.000 0.220 45 G C 0.206 175.113 174.900 0.011 0.000 1.287 45 G CA -0.146 44.965 45.100 0.019 0.000 0.916 45 G HN 1.898 nan 8.290 nan 0.000 0.574 46 A N -0.529 122.287 122.820 -0.007 0.000 2.483 46 A HA 0.688 5.008 4.320 0.001 0.000 0.238 46 A C 1.781 179.352 177.584 -0.020 0.000 1.070 46 A CA 1.474 53.501 52.037 -0.017 0.000 0.770 46 A CB -0.268 18.707 19.000 -0.041 0.000 1.008 46 A HN 2.140 nan 8.150 nan 0.000 0.497 47 I N -0.698 119.864 120.570 -0.013 0.000 4.639 47 I HA -0.396 3.774 4.170 0.001 0.000 0.047 47 I C 1.765 177.883 176.117 0.002 0.000 0.623 47 I CA 1.765 63.051 61.300 -0.022 0.000 0.827 47 I CB -1.516 36.447 38.000 -0.061 0.000 0.758 47 I HN 0.716 nan 8.210 nan 0.000 0.158 48 I N 1.214 121.772 120.570 -0.021 0.000 2.252 48 I HA -0.236 3.935 4.170 0.001 0.000 0.245 48 I C 2.403 178.595 176.117 0.124 0.000 1.102 48 I CA 2.064 63.369 61.300 0.008 0.000 1.385 48 I CB -0.125 37.861 38.000 -0.023 0.000 1.064 48 I HN 0.329 nan 8.210 nan 0.000 0.414 49 E N 0.736 120.992 120.200 0.093 0.000 2.047 49 E HA -0.175 4.176 4.350 0.001 0.000 0.191 49 E C -0.654 176.019 176.600 0.122 0.000 0.987 49 E CA 1.246 57.709 56.400 0.105 0.000 0.799 49 E CB -1.083 28.659 29.700 0.071 0.000 0.752 49 E HN 0.490 nan 8.360 nan 0.000 0.449 50 P HA -0.154 nan 4.420 nan 0.000 0.218 50 P C 1.075 178.473 177.300 0.162 0.000 1.149 50 P CA 0.987 64.151 63.100 0.108 0.000 0.817 50 P CB -0.066 31.685 31.700 0.085 0.000 0.785 51 F N 0.822 120.811 119.950 0.065 0.000 2.163 51 F HA -0.085 4.442 4.527 0.000 0.000 0.297 51 F C 2.091 178.043 175.800 0.254 0.000 1.094 51 F CA 1.410 59.495 58.000 0.141 0.000 1.290 51 F CB -0.270 38.765 39.000 0.059 0.000 1.017 51 F HN -0.141 nan 8.300 nan 0.000 0.483 52 E N -0.176 120.255 120.200 0.385 0.000 2.077 52 E HA -0.279 4.071 4.350 0.001 0.000 0.193 52 E C 2.109 178.818 176.600 0.181 0.000 0.989 52 E CA 1.595 58.178 56.400 0.304 0.000 0.800 52 E CB -0.245 29.622 29.700 0.278 0.000 0.746 52 E HN 0.589 nan 8.360 nan 0.000 0.452 53 Q N 0.770 120.644 119.800 0.124 0.000 2.050 53 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 53 Q C 2.180 178.182 176.000 0.003 0.000 0.980 53 Q CA 1.402 57.245 55.803 0.067 0.000 0.840 53 Q CB -0.110 28.660 28.738 0.053 0.000 0.898 53 Q HN 0.085 nan 8.270 nan 0.000 0.424 54 K N 0.138 120.497 120.400 -0.069 0.000 2.026 54 K HA -0.160 4.161 4.320 0.001 0.000 0.208 54 K C 1.588 177.940 176.600 -0.413 0.000 1.048 54 K CA 1.359 57.489 56.287 -0.261 0.000 0.929 54 K CB -0.056 32.222 32.500 -0.370 0.000 0.713 54 K HN 0.107 nan 8.250 nan 0.000 0.439 55 F N 0.633 120.468 119.950 -0.191 0.000 2.416 55 F HA 0.093 4.620 4.527 0.000 0.000 0.296 55 F C 2.346 178.149 175.800 0.006 0.000 1.099 55 F CA 0.685 58.615 58.000 -0.115 0.000 1.427 55 F CB -0.330 38.585 39.000 -0.142 0.000 1.079 55 F HN 0.120 nan 8.300 nan 0.000 0.536 56 A N 0.234 123.147 122.820 0.155 0.000 1.892 56 A HA -0.230 4.090 4.320 0.001 0.000 0.218 56 A C 1.972 179.597 177.584 0.069 0.000 1.188 56 A CA 2.354 54.467 52.037 0.126 0.000 0.631 56 A CB -0.788 18.282 19.000 0.117 0.000 0.822 56 A HN 0.263 nan 8.150 nan 0.000 0.447 57 D N -0.644 119.764 120.400 0.012 0.000 2.194 57 D HA -0.035 4.605 4.640 0.001 0.000 0.204 57 D C 2.033 178.321 176.300 -0.020 0.000 0.964 57 D CA 1.069 55.064 54.000 -0.010 0.000 0.846 57 D CB -0.384 40.394 40.800 -0.037 0.000 0.962 57 D HN 0.204 nan 8.370 nan 0.000 0.490 58 V N 0.948 120.820 119.914 -0.070 0.000 2.392 58 V HA -0.186 3.935 4.120 0.001 0.000 0.249 58 V C 2.254 178.391 176.094 0.072 0.000 1.059 58 V CA 1.251 63.541 62.300 -0.017 0.000 1.051 58 V CB -0.235 31.525 31.823 -0.105 0.000 0.658 58 V HN 0.208 nan 8.190 nan 0.000 0.455 59 L N -0.750 120.525 121.223 0.088 0.000 2.607 59 L HA 0.430 4.770 4.340 0.001 0.000 0.228 59 L C 1.260 178.171 176.870 0.069 0.000 1.123 59 L CA 0.432 55.321 54.840 0.083 0.000 0.890 59 L CB -0.520 41.600 42.059 0.102 0.000 1.103 59 L HN 0.492 nan 8.230 nan 0.000 0.468 63 D N -0.590 119.905 120.400 0.157 0.000 2.664 63 D HA 0.782 5.423 4.640 0.001 0.000 0.292 63 D C -1.644 174.783 176.300 0.211 0.000 1.214 63 D CA -0.475 53.627 54.000 0.169 0.000 0.932 63 D CB 2.130 43.029 40.800 0.166 0.000 1.420 63 D HN 0.108 nan 8.370 nan 0.000 0.471 64 A N 0.023 122.977 122.820 0.223 0.000 2.589 64 A HA 0.615 4.935 4.320 0.001 0.000 0.296 64 A C -1.746 176.000 177.584 0.271 0.000 1.062 64 A CA -0.537 51.662 52.037 0.271 0.000 0.686 64 A CB 1.305 20.475 19.000 0.283 0.000 1.282 64 A HN 0.295 nan 8.150 nan 0.000 0.404 65 V N 1.342 121.440 119.914 0.307 0.000 2.495 65 V HA 0.494 4.614 4.120 0.001 0.000 0.298 65 V C -0.534 175.751 176.094 0.318 0.000 1.031 65 V CA -0.449 61.999 62.300 0.246 0.000 0.871 65 V CB 1.520 33.438 31.823 0.158 0.000 0.988 65 V HN 0.838 nan 8.190 nan 0.000 0.432 66 F N 4.760 124.794 119.950 0.141 0.000 2.467 66 F HA 0.598 5.125 4.527 0.001 0.000 0.362 66 F C -0.528 175.258 175.800 -0.023 0.000 1.090 66 F CA -0.091 58.009 58.000 0.166 0.000 1.202 66 F CB 0.348 39.418 39.000 0.116 0.000 1.113 66 F HN 0.349 nan 8.300 nan 0.000 0.541 67 F N 7.026 126.759 119.950 -0.361 0.000 2.522 67 F HA 0.388 4.916 4.527 0.000 0.000 0.324 67 F C -1.477 174.166 175.800 -0.263 0.000 1.077 67 F CA -1.866 56.028 58.000 -0.177 0.000 0.944 67 F CB 1.595 40.502 39.000 -0.155 0.000 1.175 67 F HN 0.328 nan 8.300 nan 0.000 0.468 68 P HA -0.045 nan 4.420 nan 0.000 0.223 68 P C -0.391 176.888 177.300 -0.035 0.000 1.151 68 P CA 0.931 64.080 63.100 0.081 0.000 0.787 68 P CB 0.239 32.018 31.700 0.131 0.000 0.788 69 S N -3.345 112.361 115.700 0.010 0.000 2.550 69 S HA 0.562 5.032 4.470 0.001 0.000 0.270 69 S C 1.183 175.688 174.600 -0.159 0.000 1.145 69 S CA -0.233 57.942 58.200 -0.042 0.000 0.852 69 S CB 1.071 64.245 63.200 -0.043 0.000 1.119 69 S HN 0.012 nan 8.310 nan 0.000 0.465 70 G N 1.221 109.876 108.800 -0.243 0.000 2.422 70 G HA2 0.062 4.022 3.960 0.001 0.000 0.218 70 G HA3 0.062 4.022 3.960 0.001 0.000 0.218 70 G C 0.696 175.204 174.900 -0.654 0.000 1.146 70 G CA 1.170 45.763 45.100 -0.845 0.000 0.769 70 G HN 0.843 nan 8.290 nan 0.000 0.547 74 Q N 0.295 119.720 119.800 -0.626 0.000 2.172 74 Q HA -0.100 4.241 4.340 0.001 0.000 0.200 74 Q C 1.956 177.704 176.000 -0.420 0.000 0.964 74 Q CA 1.464 56.991 55.803 -0.461 0.000 0.855 74 Q CB -0.048 28.493 28.738 -0.329 0.000 0.918 74 Q HN 0.803 nan 8.270 nan 0.000 0.444 75 Q N 0.030 119.594 119.800 -0.393 0.000 2.084 75 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 75 Q C 2.256 177.932 176.000 -0.539 0.000 0.978 75 Q CA 1.332 56.926 55.803 -0.347 0.000 0.844 75 Q CB 0.014 28.668 28.738 -0.141 0.000 0.898 75 Q HN 0.179 nan 8.270 nan 0.000 0.426 76 V N 1.058 120.601 119.914 -0.618 0.000 2.295 76 V HA -0.304 3.816 4.120 0.001 0.000 0.246 76 V C 2.315 178.043 176.094 -0.610 0.000 1.049 76 V CA 1.854 63.759 62.300 -0.658 0.000 1.024 76 V CB -1.098 30.405 31.823 -0.532 0.000 0.648 76 V HN 0.410 nan 8.190 nan 0.000 0.447 77 A N -0.134 122.380 122.820 -0.511 0.000 1.873 77 A HA -0.223 4.097 4.320 0.001 0.000 0.218 77 A C 2.237 179.622 177.584 -0.333 0.000 1.193 77 A CA 2.176 54.009 52.037 -0.340 0.000 0.629 77 A CB -0.674 18.116 19.000 -0.352 0.000 0.826 77 A HN 0.501 nan 8.150 nan 0.000 0.447 78 L N -1.396 119.637 121.223 -0.316 0.000 2.083 78 L HA -0.169 4.171 4.340 0.001 0.000 0.209 78 L C 2.775 179.529 176.870 -0.194 0.000 1.083 78 L CA 1.650 56.402 54.840 -0.147 0.000 0.752 78 L CB -0.400 41.578 42.059 -0.135 0.000 0.899 78 L HN 0.410 nan 8.230 nan 0.000 0.433 79 R N 0.926 121.161 120.500 -0.441 0.000 2.115 79 R HA -0.089 4.251 4.340 0.001 0.000 0.230 79 R C 1.969 178.095 176.300 -0.290 0.000 1.111 79 R CA 1.458 57.263 56.100 -0.493 0.000 0.976 79 R CB -0.539 29.161 30.300 -0.999 0.000 0.870 79 R HN 0.289 nan 8.270 nan 0.000 0.445 80 I N -1.187 119.179 120.570 -0.340 0.000 2.252 80 I HA -0.227 3.943 4.170 0.001 0.000 0.245 80 I C 1.772 177.898 176.117 0.016 0.000 1.102 80 I CA 1.378 62.564 61.300 -0.190 0.000 1.385 80 I CB -0.311 37.436 38.000 -0.422 0.000 1.064 80 I HN 0.226 nan 8.210 nan 0.000 0.414 81 W N 0.104 121.470 121.300 0.110 0.000 2.418 81 W HA -0.165 4.495 4.660 0.000 0.000 0.292 81 W C 3.028 179.573 176.519 0.043 0.000 1.213 81 W CA 0.635 58.037 57.345 0.094 0.000 1.283 81 W CB -0.303 29.198 29.460 0.068 0.000 1.119 81 W HN 0.027 nan 8.180 nan 0.000 0.542 82 S N 0.527 116.361 115.700 0.223 0.000 2.356 82 S HA -0.212 4.258 4.470 0.001 0.000 0.223 82 S C 1.505 176.177 174.600 0.120 0.000 1.032 82 S CA 2.007 60.280 58.200 0.122 0.000 1.005 82 S CB -0.531 62.695 63.200 0.043 0.000 0.867 82 S HN 0.074 nan 8.310 nan 0.000 0.449 83 D N 0.943 121.416 120.400 0.122 0.000 2.123 83 D HA -0.115 4.525 4.640 0.001 0.000 0.196 83 D C 1.992 178.384 176.300 0.153 0.000 0.992 83 D CA 1.362 55.447 54.000 0.141 0.000 0.833 83 D CB -0.417 40.487 40.800 0.174 0.000 0.954 83 D HN 0.691 nan 8.370 nan 0.000 0.455 84 E N -0.307 120.012 120.200 0.199 0.000 2.072 84 E HA -0.101 4.249 4.350 0.001 0.000 0.190 84 E C 1.334 178.035 176.600 0.167 0.000 0.982 84 E CA 1.366 57.895 56.400 0.214 0.000 0.803 84 E CB 0.159 30.062 29.700 0.338 0.000 0.755 84 E HN 0.298 nan 8.360 nan 0.000 0.453 85 T N -1.820 112.830 114.554 0.161 0.000 3.188 85 T HA 0.056 4.406 4.350 0.001 0.000 0.250 85 T C 0.276 175.018 174.700 0.071 0.000 1.077 85 T CA 0.313 62.471 62.100 0.096 0.000 0.967 85 T CB 0.092 69.002 68.868 0.070 0.000 1.006 85 T HN 0.119 nan 8.240 nan 0.000 0.552 86 D N 1.511 121.960 120.400 0.081 0.000 2.837 86 D HA -0.148 4.492 4.640 0.001 0.000 0.230 86 D C -0.408 175.921 176.300 0.048 0.000 1.152 86 D CA 0.711 54.748 54.000 0.062 0.000 0.736 86 D CB -1.037 39.793 40.800 0.049 0.000 1.084 86 D HN 0.575 nan 8.370 nan 0.000 0.429 87 N N 0.254 118.985 118.700 0.051 0.000 2.310 87 N HA 0.183 4.924 4.740 0.001 0.000 0.292 87 N C 0.140 175.670 175.510 0.032 0.000 1.049 87 N CA -0.462 52.608 53.050 0.033 0.000 0.849 87 N CB 1.184 39.684 38.487 0.022 0.000 1.532 87 N HN -0.194 nan 8.380 nan 0.000 0.479 88 R N 1.422 121.935 120.500 0.021 0.000 2.480 88 R HA 0.250 4.590 4.340 0.001 0.000 0.277 88 R C -0.389 175.908 176.300 -0.004 0.000 1.008 88 R CA 0.014 56.124 56.100 0.016 0.000 1.090 88 R CB -0.436 29.876 30.300 0.020 0.000 1.234 88 R HN 0.486 nan 8.270 nan 0.000 0.549 89 T N 0.141 114.687 114.554 -0.013 0.000 2.861 89 T HA 0.525 4.876 4.350 0.001 0.000 0.287 89 T C -0.089 174.579 174.700 -0.055 0.000 1.003 89 T CA -0.706 61.369 62.100 -0.041 0.000 0.977 89 T CB 2.511 71.355 68.868 -0.041 0.000 0.996 89 T HN -0.002 nan 8.240 nan 0.000 0.448 90 V N -0.851 118.997 119.914 -0.110 0.000 3.074 90 V HA 1.074 5.194 4.120 0.001 0.000 0.314 90 V C -0.726 175.219 176.094 -0.249 0.000 1.117 90 V CA -1.413 60.809 62.300 -0.130 0.000 1.014 90 V CB 1.510 33.267 31.823 -0.111 0.000 1.057 90 V HN 1.212 nan 8.190 nan 0.000 0.438 91 A N 2.110 124.806 122.820 -0.206 0.000 2.435 91 A HA 1.064 5.385 4.320 0.001 0.000 0.304 91 A C -1.221 176.320 177.584 -0.072 0.000 1.064 91 A CA -0.560 51.348 52.037 -0.214 0.000 0.727 91 A CB 1.767 20.731 19.000 -0.061 0.000 1.284 91 A HN 2.186 nan 8.150 nan 0.000 0.415 92 Y N -0.952 119.387 120.300 0.064 0.000 2.750 92 Y HA 0.519 5.069 4.550 0.001 0.000 0.335 92 Y C -0.320 175.642 175.900 0.103 0.000 1.252 92 Y CA -1.496 56.663 58.100 0.098 0.000 1.064 92 Y CB 0.225 38.749 38.460 0.107 0.000 1.321 92 Y HN 0.839 nan 8.280 nan 0.000 0.451 93 H N 3.075 122.316 119.070 0.285 0.000 2.871 93 H HA 0.131 4.687 4.556 0.001 0.000 0.355 93 H C -1.896 173.528 175.328 0.160 0.000 1.092 93 H CA -0.854 55.291 56.048 0.163 0.000 1.420 93 H CB 1.591 31.406 29.762 0.089 0.000 1.400 93 H HN 0.435 nan 8.280 nan 0.000 0.604 94 P HA -0.111 nan 4.420 nan 0.000 0.220 94 P C 0.927 178.291 177.300 0.107 0.000 1.144 94 P CA 1.304 64.385 63.100 -0.031 0.000 0.800 94 P CB 0.156 31.754 31.700 -0.169 0.000 0.772 95 L N -2.089 119.338 121.223 0.339 0.000 2.818 95 L HA 0.197 4.537 4.340 0.001 0.000 0.243 95 L C 0.842 177.744 176.870 0.053 0.000 1.185 95 L CA -0.693 54.247 54.840 0.166 0.000 0.988 95 L CB -0.309 41.870 42.059 0.200 0.000 1.292 95 L HN -0.058 nan 8.230 nan 0.000 0.519 96 C N 0.336 119.628 119.300 -0.013 0.000 2.563 96 C HA -0.129 4.331 4.460 0.001 0.000 0.411 96 C C 2.310 177.187 174.990 -0.189 0.000 1.386 96 C CA 0.029 58.922 59.018 -0.208 0.000 1.703 96 C CB -0.043 27.261 27.740 -0.727 0.000 2.596 96 C HN 0.594 nan 8.230 nan 0.000 0.605 97 H N 2.458 121.445 119.070 -0.138 0.000 2.390 97 H HA -0.126 4.430 4.556 0.001 0.000 0.298 97 H C 1.689 176.961 175.328 -0.094 0.000 1.106 97 H CA 2.653 58.685 56.048 -0.028 0.000 1.297 97 H CB 0.163 29.936 29.762 0.018 0.000 1.375 97 H HN 0.777 nan 8.280 nan 0.000 0.509 98 L N 0.612 121.778 121.223 -0.096 0.000 2.275 98 L HA -0.091 4.250 4.340 0.001 0.000 0.215 98 L C 2.562 179.377 176.870 -0.092 0.000 1.119 98 L CA 1.269 56.063 54.840 -0.077 0.000 0.790 98 L CB -0.271 41.764 42.059 -0.040 0.000 0.919 98 L HN 0.198 nan 8.230 nan 0.000 0.443 99 E N 0.555 120.628 120.200 -0.211 0.000 2.076 99 E HA -0.092 4.258 4.350 0.001 0.000 0.190 99 E C 1.852 178.385 176.600 -0.112 0.000 0.979 99 E CA 1.270 57.635 56.400 -0.059 0.000 0.807 99 E CB 0.105 29.791 29.700 -0.023 0.000 0.761 99 E HN 0.573 nan 8.360 nan 0.000 0.454 100 I N -3.678 116.744 120.570 -0.246 0.000 4.227 100 I HA 0.305 4.475 4.170 0.001 0.000 0.334 100 I C 0.691 176.499 176.117 -0.515 0.000 1.341 100 I CA -0.066 61.013 61.300 -0.368 0.000 1.123 100 I CB 0.409 38.125 38.000 -0.475 0.000 1.097 100 I HN -0.046 nan 8.210 nan 0.000 0.399 101 H N 1.371 120.254 119.070 -0.311 0.000 3.078 101 H HA 0.396 4.952 4.556 0.001 0.000 0.263 101 H C 0.092 175.254 175.328 -0.277 0.000 1.177 101 H CA 0.068 55.877 56.048 -0.397 0.000 1.128 101 H CB 0.702 29.971 29.762 -0.821 0.000 1.623 101 H HN 0.533 nan 8.280 nan 0.000 0.592 102 E N 0.929 121.087 120.200 -0.071 0.000 2.693 102 E HA 0.070 4.420 4.350 0.001 0.000 0.214 102 E C 0.017 176.631 176.600 0.022 0.000 0.990 102 E CA -0.114 56.295 56.400 0.016 0.000 1.047 102 E CB 0.867 30.600 29.700 0.055 0.000 1.039 102 E HN 0.036 nan 8.360 nan 0.000 0.475 103 Q N 0.949 120.750 119.800 0.002 0.000 2.457 103 Q HA -0.228 4.112 4.340 0.001 0.000 0.283 103 Q C -0.734 175.275 176.000 0.016 0.000 1.234 103 Q CA 1.272 57.080 55.803 0.007 0.000 0.877 103 Q CB -1.711 27.038 28.738 0.017 0.000 1.250 103 Q HN 0.581 nan 8.270 nan 0.000 0.481 104 D N -3.273 117.137 120.400 0.016 0.000 2.945 104 D HA -0.219 4.422 4.640 0.001 0.000 0.225 104 D C 1.130 177.461 176.300 0.053 0.000 1.158 104 D CA 1.095 55.115 54.000 0.034 0.000 0.805 104 D CB -1.512 39.303 40.800 0.026 0.000 1.098 104 D HN 0.636 nan 8.370 nan 0.000 0.426 105 G N 0.737 109.575 108.800 0.064 0.000 2.469 105 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 105 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 105 G C 1.617 176.598 174.900 0.135 0.000 1.150 105 G CA 1.196 46.351 45.100 0.092 0.000 0.763 105 G HN 0.407 nan 8.290 nan 0.000 0.561 106 L N 0.428 121.735 121.223 0.139 0.000 2.017 106 L HA 0.066 4.406 4.340 0.001 0.000 0.208 106 L C 2.641 179.607 176.870 0.160 0.000 1.073 106 L CA 2.164 57.106 54.840 0.170 0.000 0.745 106 L CB -0.422 41.702 42.059 0.108 0.000 0.894 106 L HN 0.169 nan 8.230 nan 0.000 0.432 107 K N -0.796 119.666 120.400 0.104 0.000 2.217 107 K HA -0.058 4.262 4.320 0.001 0.000 0.202 107 K C 1.922 178.554 176.600 0.053 0.000 1.051 107 K CA 0.952 57.283 56.287 0.073 0.000 0.952 107 K CB -0.030 32.502 32.500 0.054 0.000 0.736 107 K HN 0.348 nan 8.250 nan 0.000 0.453 108 E N 0.658 120.885 120.200 0.044 0.000 2.122 108 E HA -0.027 4.324 4.350 0.001 0.000 0.190 108 E C 1.811 178.390 176.600 -0.034 0.000 0.977 108 E CA 0.848 57.252 56.400 0.008 0.000 0.820 108 E CB 0.191 29.895 29.700 0.006 0.000 0.770 108 E HN 0.277 nan 8.360 nan 0.000 0.462 109 L N 0.029 121.222 121.223 -0.050 0.000 2.585 109 L HA 0.081 4.421 4.340 0.001 0.000 0.226 109 L C 0.472 177.037 176.870 -0.508 0.000 1.113 109 L CA 0.340 55.024 54.840 -0.260 0.000 0.876 109 L CB 0.168 42.041 42.059 -0.311 0.000 1.072 109 L HN 0.001 nan 8.230 nan 0.000 0.468 110 H N -0.559 118.498 119.070 -0.021 0.000 2.930 110 H HA 0.267 4.823 4.556 0.001 0.000 0.371 110 H C -2.261 173.062 175.328 -0.009 0.000 1.169 110 H CA -1.685 54.347 56.048 -0.026 0.000 1.157 110 H CB 2.054 31.775 29.762 -0.067 0.000 1.789 110 H HN -0.269 nan 8.280 nan 0.000 0.547 111 P HA 0.259 nan 4.420 nan 0.000 0.218 111 P C -0.311 177.023 177.300 0.058 0.000 1.793 111 P CA 0.164 63.305 63.100 0.068 0.000 0.941 111 P CB -0.418 31.318 31.700 0.060 0.000 1.919 112 I N 0.155 120.760 120.570 0.057 0.000 2.474 112 I HA 0.322 4.492 4.170 0.001 0.000 0.294 112 I C 0.546 176.667 176.117 0.006 0.000 1.005 112 I CA -0.812 60.501 61.300 0.023 0.000 1.113 112 I CB 2.492 40.495 38.000 0.005 0.000 1.289 112 I HN -0.083 nan 8.210 nan 0.000 0.436 113 E N 3.319 123.509 120.200 -0.017 0.000 2.212 113 E HA 0.530 4.880 4.350 0.001 0.000 0.270 113 E C -0.789 175.760 176.600 -0.085 0.000 0.956 113 E CA -0.736 55.644 56.400 -0.033 0.000 0.825 113 E CB 2.354 32.039 29.700 -0.024 0.000 1.167 113 E HN 0.616 nan 8.360 nan 0.000 0.400 114 T N -0.863 113.622 114.554 -0.115 0.000 2.841 114 T HA 0.603 4.954 4.350 0.001 0.000 0.283 114 T C -0.275 174.312 174.700 -0.189 0.000 1.000 114 T CA -0.742 61.208 62.100 -0.250 0.000 0.977 114 T CB 0.558 69.214 68.868 -0.352 0.000 0.979 114 T HN 0.285 nan 8.240 nan 0.000 0.446 115 I N 3.438 123.879 120.570 -0.215 0.000 2.336 115 I HA 0.331 4.501 4.170 0.001 0.000 0.292 115 I C -0.198 175.851 176.117 -0.115 0.000 0.991 115 I CA -1.099 60.128 61.300 -0.121 0.000 1.227 115 I CB 1.467 39.416 38.000 -0.084 0.000 1.366 115 I HN 0.488 nan 8.210 nan 0.000 0.466 116 L N 7.274 128.473 121.223 -0.040 0.000 2.261 116 L HA 0.397 4.737 4.340 0.001 0.000 0.289 116 L C -0.429 176.433 176.870 -0.013 0.000 1.059 116 L CA -0.700 54.151 54.840 0.018 0.000 0.816 116 L CB 0.868 42.947 42.059 0.032 0.000 1.191 116 L HN 0.296 nan 8.230 nan 0.000 0.431 117 V N 3.053 122.968 119.914 0.002 0.000 2.407 117 V HA 0.736 4.856 4.120 0.001 0.000 0.278 117 V C 0.863 176.929 176.094 -0.047 0.000 1.037 117 V CA -0.035 62.260 62.300 -0.008 0.000 0.900 117 V CB 0.711 32.554 31.823 0.033 0.000 0.983 117 V HN 1.046 nan 8.190 nan 0.000 0.459 118 G N 4.086 112.860 108.800 -0.044 0.000 2.750 118 G HA2 0.189 4.150 3.960 0.001 0.000 0.228 118 G HA3 0.189 4.150 3.960 0.001 0.000 0.228 118 G C -0.027 174.809 174.900 -0.107 0.000 1.367 118 G CA -0.188 44.883 45.100 -0.050 0.000 0.871 118 G HN 1.592 nan 8.290 nan 0.000 0.560 119 A N -0.675 122.097 122.820 -0.080 0.000 2.293 119 A HA 0.914 5.235 4.320 0.001 0.000 0.302 119 A C 1.537 179.047 177.584 -0.123 0.000 1.119 119 A CA 0.690 52.684 52.037 -0.071 0.000 0.823 119 A CB 1.199 20.193 19.000 -0.010 0.000 1.097 119 A HN 2.502 nan 8.150 nan 0.000 0.491 120 A N 0.448 123.220 122.820 -0.080 0.000 2.119 120 A HA -0.005 4.315 4.320 0.001 0.000 0.217 120 A C 1.137 178.817 177.584 0.160 0.000 1.153 120 A CA 1.722 53.747 52.037 -0.019 0.000 0.692 120 A CB -0.337 18.672 19.000 0.015 0.000 0.799 120 A HN 0.828 nan 8.150 nan 0.000 0.458 121 D N -0.774 119.700 120.400 0.123 0.000 2.398 121 D HA 0.101 4.742 4.640 0.001 0.000 0.210 121 D C 0.571 176.949 176.300 0.129 0.000 1.094 121 D CA -0.087 53.991 54.000 0.130 0.000 0.839 121 D CB -0.084 40.770 40.800 0.091 0.000 0.963 121 D HN 0.665 nan 8.370 nan 0.000 0.506 122 R N -1.031 119.570 120.500 0.169 0.000 2.795 122 R HA 0.580 4.921 4.340 0.001 0.000 0.268 122 R C -0.401 176.029 176.300 0.217 0.000 1.041 122 R CA -0.988 55.195 56.100 0.139 0.000 0.927 122 R CB 0.914 31.261 30.300 0.078 0.000 1.235 122 R HN -0.156 nan 8.270 nan 0.000 0.463 126 L N 1.132 122.324 121.223 -0.053 0.000 2.042 126 L HA 0.070 4.410 4.340 0.001 0.000 0.210 126 L C 2.043 178.827 176.870 -0.144 0.000 1.076 126 L CA 2.170 56.943 54.840 -0.111 0.000 0.749 126 L CB -1.172 40.812 42.059 -0.125 0.000 0.893 126 L HN 0.805 nan 8.230 nan 0.000 0.432 127 D N -0.193 120.145 120.400 -0.103 0.000 2.158 127 D HA -0.218 4.422 4.640 0.001 0.000 0.197 127 D C 2.085 178.341 176.300 -0.074 0.000 0.995 127 D CA 1.552 55.497 54.000 -0.093 0.000 0.846 127 D CB 0.027 40.792 40.800 -0.059 0.000 0.941 127 D HN 0.559 nan 8.370 nan 0.000 0.456 128 E N -0.163 120.007 120.200 -0.050 0.000 2.150 128 E HA -0.061 4.289 4.350 0.001 0.000 0.193 128 E C 2.303 178.889 176.600 -0.024 0.000 0.985 128 E CA 0.289 56.672 56.400 -0.028 0.000 0.814 128 E CB 0.085 29.778 29.700 -0.013 0.000 0.752 128 E HN 0.310 nan 8.360 nan 0.000 0.466 129 I N 1.116 121.661 120.570 -0.040 0.000 2.286 129 I HA -0.241 3.929 4.170 0.001 0.000 0.245 129 I C 2.125 178.232 176.117 -0.018 0.000 1.104 129 I CA 1.086 62.377 61.300 -0.016 0.000 1.397 129 I CB -0.064 37.918 38.000 -0.030 0.000 1.072 129 I HN -0.025 nan 8.210 nan 0.000 0.417 130 K N 0.784 121.074 120.400 -0.184 0.000 2.283 130 K HA -0.030 4.291 4.320 0.001 0.000 0.202 130 K C 1.858 178.463 176.600 0.007 0.000 1.048 130 K CA 1.123 57.283 56.287 -0.213 0.000 0.948 130 K CB -0.084 32.187 32.500 -0.382 0.000 0.742 130 K HN 0.280 nan 8.250 nan 0.000 0.458 131 A N 1.001 123.816 122.820 -0.009 0.000 2.238 131 A HA 0.102 4.422 4.320 0.001 0.000 0.208 131 A C 0.724 178.323 177.584 0.026 0.000 1.177 131 A CA -0.006 52.037 52.037 0.010 0.000 0.804 131 A CB -0.188 18.808 19.000 -0.008 0.000 0.823 131 A HN 0.102 nan 8.150 nan 0.000 0.482 132 L N 1.589 122.841 121.223 0.048 0.000 2.461 132 L HA 0.184 4.524 4.340 0.001 0.000 0.272 132 L C -1.408 175.484 176.870 0.037 0.000 1.197 132 L CA -1.558 53.306 54.840 0.040 0.000 0.836 132 L CB 0.389 42.481 42.059 0.055 0.000 1.105 132 L HN 0.232 nan 8.230 nan 0.000 0.477 133 P HA 0.090 nan 4.420 nan 0.000 0.297 133 P C -1.137 176.162 177.300 -0.002 0.000 1.303 133 P CA -0.596 62.508 63.100 0.006 0.000 0.753 133 P CB 0.414 32.113 31.700 -0.002 0.000 1.281 134 D N -0.059 120.334 120.400 -0.011 0.000 2.363 134 D HA 0.226 4.867 4.640 0.001 0.000 0.263 134 D C 0.253 176.541 176.300 -0.021 0.000 1.258 134 D CA 0.383 54.369 54.000 -0.023 0.000 0.907 134 D CB -0.587 40.199 40.800 -0.023 0.000 1.107 134 D HN 0.229 nan 8.370 nan 0.000 0.495 135 I N -1.540 119.013 120.570 -0.027 0.000 2.910 135 I HA 0.660 4.831 4.170 0.001 0.000 0.310 135 I C 1.145 177.249 176.117 -0.022 0.000 1.043 135 I CA -1.130 60.155 61.300 -0.024 0.000 1.053 135 I CB 1.928 39.912 38.000 -0.028 0.000 1.242 135 I HN 0.165 nan 8.210 nan 0.000 0.452 136 A N 2.299 125.117 122.820 -0.003 0.000 1.877 136 A HA 0.005 4.326 4.320 0.001 0.000 0.216 136 A C 1.055 178.643 177.584 0.006 0.000 1.186 136 A CA 1.625 53.677 52.037 0.026 0.000 0.620 136 A CB -0.527 18.512 19.000 0.066 0.000 0.822 136 A HN 0.922 nan 8.150 nan 0.000 0.443 137 C N -1.469 117.836 119.300 0.008 0.000 3.006 137 C HA 0.582 5.042 4.460 0.001 0.000 0.359 137 C C -1.543 173.468 174.990 0.035 0.000 1.103 137 C CA -1.155 57.869 59.018 0.009 0.000 1.286 137 C CB 0.584 28.399 27.740 0.125 0.000 1.694 137 C HN 0.667 nan 8.230 nan 0.000 0.511 138 L N 5.858 127.106 121.223 0.042 0.000 2.282 138 L HA 0.722 5.062 4.340 0.001 0.000 0.288 138 L C -0.585 176.398 176.870 0.189 0.000 1.033 138 L CA -0.178 54.720 54.840 0.098 0.000 0.807 138 L CB 1.261 43.366 42.059 0.077 0.000 1.209 138 L HN 0.807 nan 8.230 nan 0.000 0.423 139 L N 6.058 127.433 121.223 0.254 0.000 2.282 139 L HA 0.553 4.894 4.340 0.001 0.000 0.288 139 L C -1.283 175.746 176.870 0.264 0.000 1.033 139 L CA -0.316 54.715 54.840 0.317 0.000 0.807 139 L CB 0.815 43.109 42.059 0.392 0.000 1.209 139 L HN 0.620 nan 8.230 nan 0.000 0.423 140 L N 4.760 126.118 121.223 0.224 0.000 2.334 140 L HA 0.537 4.877 4.340 0.001 0.000 0.276 140 L C -0.405 176.498 176.870 0.056 0.000 1.014 140 L CA -0.584 54.358 54.840 0.170 0.000 0.815 140 L CB 1.943 44.151 42.059 0.249 0.000 1.268 140 L HN 0.620 nan 8.230 nan 0.000 0.428 141 E N 3.546 123.766 120.200 0.034 0.000 2.129 141 E HA 0.452 4.802 4.350 0.001 0.000 0.268 141 E C -1.563 175.016 176.600 -0.035 0.000 0.900 141 E CA -0.591 55.792 56.400 -0.028 0.000 0.755 141 E CB 1.342 31.027 29.700 -0.024 0.000 1.117 141 E HN 0.486 nan 8.360 nan 0.000 0.410 142 L N 7.395 128.580 121.223 -0.063 0.000 2.294 142 L HA 0.464 4.804 4.340 0.001 0.000 0.283 142 L C -2.075 174.765 176.870 -0.051 0.000 1.015 142 L CA -1.989 52.844 54.840 -0.012 0.000 0.831 142 L CB 1.297 43.383 42.059 0.046 0.000 1.217 142 L HN 0.446 nan 8.230 nan 0.000 0.420 143 P HA 0.059 nan 4.420 nan 0.000 0.277 143 P C -0.846 176.403 177.300 -0.085 0.000 1.271 143 P CA -0.713 62.345 63.100 -0.069 0.000 0.795 143 P CB 0.730 32.363 31.700 -0.112 0.000 1.101 144 Q N 0.727 120.463 119.800 -0.106 0.000 2.465 144 Q HA -0.026 4.315 4.340 0.001 0.000 0.237 144 Q C 1.520 177.431 176.000 -0.149 0.000 1.288 144 Q CA 0.194 55.901 55.803 -0.161 0.000 0.888 144 Q CB -0.397 28.196 28.738 -0.242 0.000 1.570 144 Q HN 0.239 nan 8.270 nan 0.000 0.532 145 R N 2.652 123.090 120.500 -0.102 0.000 2.096 145 R HA -0.195 4.145 4.340 0.001 0.000 0.240 145 R C 0.500 176.756 176.300 -0.073 0.000 1.139 145 R CA 1.804 57.861 56.100 -0.072 0.000 0.952 145 R CB 0.161 30.453 30.300 -0.013 0.000 0.854 145 R HN 0.602 nan 8.270 nan 0.000 0.436 146 E N 0.820 121.011 120.200 -0.015 0.000 2.265 146 E HA -0.159 4.191 4.350 0.001 0.000 0.196 146 E C 1.541 178.155 176.600 0.023 0.000 0.996 146 E CA 1.205 57.656 56.400 0.083 0.000 0.832 146 E CB -0.171 29.588 29.700 0.098 0.000 0.756 146 E HN 0.657 nan 8.360 nan 0.000 0.491 147 I N -3.716 116.783 120.570 -0.118 0.000 3.626 147 I HA 0.481 4.651 4.170 0.001 0.000 0.345 147 I C 0.917 176.871 176.117 -0.270 0.000 1.502 147 I CA 0.126 61.355 61.300 -0.118 0.000 1.135 147 I CB 0.308 38.294 38.000 -0.023 0.000 1.456 147 I HN 0.009 nan 8.210 nan 0.000 0.460 148 G N 1.262 109.654 108.800 -0.680 0.000 2.217 148 G HA2 -0.156 3.804 3.960 0.001 0.000 0.246 148 G HA3 -0.156 3.804 3.960 0.001 0.000 0.246 148 G C 0.874 175.605 174.900 -0.283 0.000 0.990 148 G CA -0.245 44.457 45.100 -0.664 0.000 0.627 148 G HN 1.713 nan 8.290 nan 0.000 0.522 149 G N -1.514 107.157 108.800 -0.216 0.000 2.580 149 G HA2 0.306 4.266 3.960 0.001 0.000 0.204 149 G HA3 0.306 4.266 3.960 0.001 0.000 0.204 149 G C 0.370 175.185 174.900 -0.141 0.000 1.107 149 G CA 0.663 45.678 45.100 -0.141 0.000 0.881 149 G HN 2.160 nan 8.290 nan 0.000 0.497 150 V N -2.064 117.770 119.914 -0.133 0.000 2.732 150 V HA 1.022 5.142 4.120 0.001 0.000 0.310 150 V C 0.380 176.411 176.094 -0.105 0.000 1.053 150 V CA -0.306 61.918 62.300 -0.126 0.000 0.957 150 V CB 1.925 33.699 31.823 -0.082 0.000 1.018 150 V HN 2.054 nan 8.190 nan 0.000 0.452 151 A N 3.942 126.699 122.820 -0.105 0.000 2.515 151 A HA 0.987 5.308 4.320 0.001 0.000 0.298 151 A C -2.948 174.679 177.584 0.072 0.000 1.059 151 A CA -1.594 50.434 52.037 -0.016 0.000 0.698 151 A CB 1.561 20.522 19.000 -0.065 0.000 1.289 151 A HN 0.803 nan 8.150 nan 0.000 0.404 152 P HA 0.506 nan 4.420 nan 0.000 0.274 152 P C -0.050 177.435 177.300 0.308 0.000 1.256 152 P CA -0.178 63.025 63.100 0.172 0.000 0.795 152 P CB 0.631 32.408 31.700 0.127 0.000 1.038 153 A N 0.511 123.487 122.820 0.260 0.000 2.386 153 A HA 0.146 4.466 4.320 0.001 0.000 0.248 153 A C 1.001 178.772 177.584 0.311 0.000 1.082 153 A CA -0.335 51.907 52.037 0.343 0.000 0.789 153 A CB -0.704 18.423 19.000 0.212 0.000 1.025 153 A HN 0.621 nan 8.150 nan 0.000 0.490 154 F N 2.347 122.422 119.950 0.210 0.000 2.115 154 F HA -0.295 4.233 4.527 0.001 0.000 0.300 154 F C 2.615 178.395 175.800 -0.032 0.000 1.092 154 F CA 2.929 60.912 58.000 -0.029 0.000 1.245 154 F CB -0.236 38.723 39.000 -0.068 0.000 0.995 154 F HN 0.587 nan 8.300 nan 0.000 0.481 155 S N -0.722 115.019 115.700 0.069 0.000 2.399 155 S HA -0.204 4.266 4.470 0.001 0.000 0.231 155 S C 1.803 176.346 174.600 -0.095 0.000 1.022 155 S CA 1.290 59.469 58.200 -0.036 0.000 0.983 155 S CB -0.730 62.499 63.200 0.049 0.000 0.803 155 S HN 0.621 nan 8.310 nan 0.000 0.480 156 E N 1.475 121.648 120.200 -0.045 0.000 2.047 156 E HA -0.026 4.324 4.350 0.001 0.000 0.191 156 E C 2.086 178.613 176.600 -0.122 0.000 0.987 156 E CA 1.277 57.645 56.400 -0.054 0.000 0.799 156 E CB -0.411 29.293 29.700 0.005 0.000 0.752 156 E HN 0.491 nan 8.360 nan 0.000 0.449 157 L N 1.064 122.183 121.223 -0.174 0.000 2.012 157 L HA -0.236 4.104 4.340 0.001 0.000 0.210 157 L C 2.382 179.022 176.870 -0.382 0.000 1.073 157 L CA 1.373 56.050 54.840 -0.271 0.000 0.748 157 L CB -0.544 41.317 42.059 -0.331 0.000 0.891 157 L HN 0.152 nan 8.230 nan 0.000 0.431 158 E N -0.394 119.520 120.200 -0.477 0.000 2.130 158 E HA -0.215 4.135 4.350 0.001 0.000 0.196 158 E C 2.106 178.562 176.600 -0.240 0.000 0.998 158 E CA 1.855 58.013 56.400 -0.403 0.000 0.806 158 E CB -0.203 29.269 29.700 -0.379 0.000 0.738 158 E HN 0.489 nan 8.360 nan 0.000 0.459 159 T N 1.253 115.700 114.554 -0.178 0.000 2.746 159 T HA -0.122 4.228 4.350 0.001 0.000 0.267 159 T C 1.972 176.624 174.700 -0.080 0.000 1.039 159 T CA 0.938 62.974 62.100 -0.107 0.000 1.142 159 T CB -0.154 68.659 68.868 -0.090 0.000 0.866 159 T HN 0.125 nan 8.240 nan 0.000 0.444 160 I N 0.762 121.265 120.570 -0.111 0.000 2.252 160 I HA -0.157 4.013 4.170 0.001 0.000 0.245 160 I C 2.783 178.841 176.117 -0.098 0.000 1.102 160 I CA 0.797 62.056 61.300 -0.068 0.000 1.385 160 I CB -0.452 37.497 38.000 -0.085 0.000 1.064 160 I HN 0.222 nan 8.210 nan 0.000 0.414 161 S N 0.802 116.365 115.700 -0.229 0.000 2.359 161 S HA -0.282 4.188 4.470 0.001 0.000 0.223 161 S C 2.280 176.775 174.600 -0.174 0.000 1.039 161 S CA 1.886 59.916 58.200 -0.283 0.000 1.042 161 S CB -0.259 62.718 63.200 -0.372 0.000 0.915 161 S HN 0.330 nan 8.310 nan 0.000 0.439 162 R N -1.293 119.133 120.500 -0.125 0.000 2.075 162 R HA -0.120 4.220 4.340 0.001 0.000 0.232 162 R C 2.289 178.564 176.300 -0.042 0.000 1.126 162 R CA 1.714 57.765 56.100 -0.082 0.000 0.963 162 R CB -0.600 29.664 30.300 -0.060 0.000 0.858 162 R HN 0.612 nan 8.270 nan 0.000 0.435 163 Y N 0.505 120.735 120.300 -0.117 0.000 2.114 163 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 163 Y C 2.291 178.132 175.900 -0.099 0.000 1.143 163 Y CA 1.610 59.653 58.100 -0.095 0.000 1.135 163 Y CB -0.680 37.730 38.460 -0.084 0.000 0.980 163 Y HN 0.126 nan 8.280 nan 0.000 0.499 164 C N 0.565 119.777 119.300 -0.146 0.000 2.413 164 C HA -0.183 4.278 4.460 0.001 0.000 0.277 164 C C 2.816 177.649 174.990 -0.261 0.000 1.228 164 C CA 1.568 60.445 59.018 -0.234 0.000 1.731 164 C CB -1.344 26.310 27.740 -0.143 0.000 2.042 164 C HN 0.620 nan 8.230 nan 0.000 0.468 165 R N 1.154 121.527 120.500 -0.213 0.000 2.096 165 R HA -0.223 4.117 4.340 0.001 0.000 0.240 165 R C 2.051 178.242 176.300 -0.182 0.000 1.139 165 R CA 2.361 58.347 56.100 -0.190 0.000 0.952 165 R CB -0.406 29.798 30.300 -0.160 0.000 0.854 165 R HN 0.509 nan 8.270 nan 0.000 0.436 166 E N 0.215 120.301 120.200 -0.191 0.000 2.208 166 E HA -0.092 4.258 4.350 0.001 0.000 0.193 166 E C 1.553 178.018 176.600 -0.224 0.000 0.988 166 E CA 1.098 57.394 56.400 -0.175 0.000 0.828 166 E CB 0.092 29.709 29.700 -0.138 0.000 0.763 166 E HN 0.272 nan 8.360 nan 0.000 0.478 167 R N -1.005 119.293 120.500 -0.336 0.000 2.310 167 R HA 0.125 4.465 4.340 0.001 0.000 0.202 167 R C 0.780 176.950 176.300 -0.216 0.000 0.933 167 R CA 0.573 56.477 56.100 -0.326 0.000 1.054 167 R CB 0.112 30.096 30.300 -0.527 0.000 0.985 167 R HN 0.283 nan 8.270 nan 0.000 0.489 168 G N 1.775 110.460 108.800 -0.192 0.000 2.198 168 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 168 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 168 G C 0.063 174.867 174.900 -0.159 0.000 1.025 168 G CA 0.060 45.068 45.100 -0.154 0.000 0.769 168 G HN 0.267 nan 8.290 nan 0.000 0.507 169 I N 1.200 121.655 120.570 -0.190 0.000 2.304 169 I HA 0.332 4.502 4.170 0.001 0.000 0.291 169 I C 0.852 176.824 176.117 -0.242 0.000 1.018 169 I CA -1.084 60.110 61.300 -0.175 0.000 1.260 169 I CB 0.813 38.729 38.000 -0.140 0.000 1.390 169 I HN -0.045 nan 8.210 nan 0.000 0.475 170 R N 4.976 125.279 120.500 -0.329 0.000 2.537 170 R HA 0.282 4.622 4.340 0.001 0.000 0.280 170 R C -0.694 175.399 176.300 -0.345 0.000 1.058 170 R CA -0.600 55.153 56.100 -0.578 0.000 1.057 170 R CB 0.586 30.168 30.300 -1.197 0.000 0.973 170 R HN 0.377 nan 8.270 nan 0.000 0.438 171 L N 2.949 124.004 121.223 -0.281 0.000 2.325 171 L HA 0.290 4.630 4.340 0.001 0.000 0.281 171 L C -0.777 176.219 176.870 0.210 0.000 1.004 171 L CA -0.542 54.283 54.840 -0.025 0.000 0.823 171 L CB 0.944 42.929 42.059 -0.122 0.000 1.236 171 L HN 0.577 nan 8.230 nan 0.000 0.415 172 H N 4.042 123.252 119.070 0.233 0.000 2.495 172 H HA 0.616 5.172 4.556 0.001 0.000 0.348 172 H C -1.384 174.008 175.328 0.107 0.000 1.113 172 H CA -0.762 55.428 56.048 0.237 0.000 1.195 172 H CB 1.638 31.558 29.762 0.263 0.000 1.521 172 H HN 0.604 nan 8.280 nan 0.000 0.509 173 L N 4.524 125.232 121.223 -0.857 0.000 2.272 173 L HA 0.283 4.623 4.340 0.001 0.000 0.289 173 L C -0.580 175.876 176.870 -0.690 0.000 1.032 173 L CA -0.459 53.777 54.840 -1.007 0.000 0.810 173 L CB 0.951 42.018 42.059 -1.654 0.000 1.205 173 L HN 0.724 nan 8.230 nan 0.000 0.422 174 D N 3.856 124.093 120.400 -0.272 0.000 2.402 174 D HA 0.229 4.869 4.640 0.001 0.000 0.235 174 D C 0.662 176.829 176.300 -0.222 0.000 1.226 174 D CA 0.085 54.057 54.000 -0.046 0.000 0.918 174 D CB 0.938 41.789 40.800 0.085 0.000 1.043 174 D HN 0.795 nan 8.370 nan 0.000 0.506 175 G N 2.639 111.210 108.800 -0.381 0.000 3.814 175 G HA2 0.318 4.278 3.960 0.001 0.000 0.293 175 G HA3 0.318 4.278 3.960 0.001 0.000 0.293 175 G C 1.255 175.791 174.900 -0.607 0.000 1.243 175 G CA 0.260 45.070 45.100 -0.483 0.000 1.053 175 G HN 0.523 nan 8.290 nan 0.000 0.562 176 A N 1.156 123.623 122.820 -0.588 0.000 1.948 176 A HA -0.082 4.238 4.320 0.001 0.000 0.220 176 A C 1.977 179.359 177.584 -0.338 0.000 1.177 176 A CA 0.934 52.650 52.037 -0.536 0.000 0.636 176 A CB -0.077 18.770 19.000 -0.255 0.000 0.815 176 A HN 0.374 nan 8.150 nan 0.000 0.449 177 R N -1.158 119.196 120.500 -0.243 0.000 2.816 177 R HA 0.326 4.666 4.340 0.001 0.000 0.382 177 R C 0.739 176.954 176.300 -0.141 0.000 1.140 177 R CA -0.327 55.688 56.100 -0.141 0.000 1.050 177 R CB 0.198 30.439 30.300 -0.099 0.000 1.396 177 R HN 0.385 nan 8.270 nan 0.000 0.583 178 L N 0.114 121.179 121.223 -0.263 0.000 2.023 178 L HA 0.034 4.375 4.340 0.001 0.000 0.205 178 L C 1.363 178.093 176.870 -0.233 0.000 1.073 178 L CA 1.906 56.562 54.840 -0.306 0.000 0.745 178 L CB -0.235 41.505 42.059 -0.531 0.000 0.900 178 L HN 0.143 nan 8.230 nan 0.000 0.435 179 F N 0.343 120.282 119.950 -0.019 0.000 2.192 179 F HA -0.160 4.368 4.527 0.001 0.000 0.301 179 F C 1.527 177.349 175.800 0.036 0.000 1.079 179 F CA 0.649 58.671 58.000 0.036 0.000 1.303 179 F CB -0.967 38.074 39.000 0.068 0.000 1.024 179 F HN 0.156 nan 8.300 nan 0.000 0.494 183 P HA -0.187 nan 4.420 nan 0.000 0.215 183 P C 1.337 178.534 177.300 -0.172 0.000 1.153 183 P CA 1.479 64.533 63.100 -0.077 0.000 0.853 183 P CB 0.001 31.663 31.700 -0.064 0.000 0.788 184 Y N -1.270 118.724 120.300 -0.510 0.000 2.200 184 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 184 Y C 2.031 177.778 175.900 -0.256 0.000 1.137 184 Y CA 1.574 59.377 58.100 -0.494 0.000 1.163 184 Y CB -0.846 37.216 38.460 -0.665 0.000 0.988 184 Y HN -0.115 nan 8.280 nan 0.000 0.518 185 Y N 0.757 121.015 120.300 -0.069 0.000 2.373 185 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 185 Y C 0.858 176.627 175.900 -0.218 0.000 1.129 185 Y CA 1.051 59.071 58.100 -0.133 0.000 1.226 185 Y CB -0.498 37.956 38.460 -0.010 0.000 1.000 185 Y HN 0.179 nan 8.280 nan 0.000 0.549 186 E N 0.474 120.658 120.200 -0.028 0.000 2.320 186 E HA -0.212 4.139 4.350 0.001 0.000 0.234 186 E C -0.668 175.868 176.600 -0.108 0.000 1.183 186 E CA 0.325 56.682 56.400 -0.070 0.000 0.713 186 E CB -1.020 28.620 29.700 -0.100 0.000 1.226 186 E HN 0.208 nan 8.360 nan 0.000 0.382 187 K N -0.114 120.244 120.400 -0.071 0.000 2.477 187 K HA 0.408 4.729 4.320 0.001 0.000 0.255 187 K C -0.050 176.528 176.600 -0.037 0.000 0.952 187 K CA -0.720 55.489 56.287 -0.130 0.000 0.826 187 K CB 1.962 34.300 32.500 -0.269 0.000 1.331 187 K HN -0.017 nan 8.250 nan 0.000 0.437 188 T N 0.617 115.150 114.554 -0.035 0.000 2.868 188 T HA 0.235 4.585 4.350 0.001 0.000 0.292 188 T C 1.497 176.213 174.700 0.026 0.000 1.028 188 T CA 0.511 62.620 62.100 0.015 0.000 1.059 188 T CB 0.886 69.762 68.868 0.014 0.000 0.991 188 T HN 0.564 nan 8.240 nan 0.000 0.531 189 A N 2.954 125.807 122.820 0.056 0.000 1.917 189 A HA -0.018 4.302 4.320 0.001 0.000 0.219 189 A C 2.533 180.125 177.584 0.013 0.000 1.182 189 A CA 2.202 54.244 52.037 0.008 0.000 0.633 189 A CB -1.195 17.828 19.000 0.038 0.000 0.819 189 A HN 0.977 nan 8.150 nan 0.000 0.448 190 A N -0.666 122.180 122.820 0.042 0.000 1.969 190 A HA -0.125 4.196 4.320 0.001 0.000 0.218 190 A C 1.916 179.534 177.584 0.056 0.000 1.169 190 A CA 1.562 53.627 52.037 0.047 0.000 0.635 190 A CB -0.408 18.619 19.000 0.046 0.000 0.810 190 A HN 0.656 nan 8.150 nan 0.000 0.445 191 E N -0.446 119.784 120.200 0.050 0.000 2.107 191 E HA -0.091 4.259 4.350 0.001 0.000 0.191 191 E C 1.784 178.488 176.600 0.173 0.000 0.982 191 E CA 0.766 57.212 56.400 0.077 0.000 0.809 191 E CB -0.098 29.600 29.700 -0.003 0.000 0.756 191 E HN 0.527 nan 8.360 nan 0.000 0.459 192 I N 1.030 121.685 120.570 0.141 0.000 2.193 192 I HA -0.178 3.992 4.170 0.001 0.000 0.240 192 I C 2.537 178.783 176.117 0.214 0.000 1.084 192 I CA 1.004 62.415 61.300 0.184 0.000 1.365 192 I CB -1.297 36.734 38.000 0.051 0.000 1.064 192 I HN 0.021 nan 8.210 nan 0.000 0.410 193 A N 1.172 124.067 122.820 0.125 0.000 1.940 193 A HA -0.147 4.173 4.320 0.001 0.000 0.219 193 A C 2.470 180.169 177.584 0.192 0.000 1.176 193 A CA 1.875 53.996 52.037 0.141 0.000 0.631 193 A CB -1.438 17.583 19.000 0.036 0.000 0.814 193 A HN 0.453 nan 8.150 nan 0.000 0.446 194 G N -0.065 108.805 108.800 0.117 0.000 2.517 194 G HA2 -0.216 3.744 3.960 0.001 0.000 0.222 194 G HA3 -0.216 3.744 3.960 0.001 0.000 0.222 194 G C 1.324 176.225 174.900 0.003 0.000 1.109 194 G CA 1.137 46.276 45.100 0.065 0.000 0.746 194 G HN 0.512 nan 8.290 nan 0.000 0.576 195 L N -1.072 120.133 121.223 -0.031 0.000 2.554 195 L HA 0.304 4.645 4.340 0.001 0.000 0.226 195 L C 0.171 176.718 176.870 -0.539 0.000 1.137 195 L CA -0.252 54.400 54.840 -0.314 0.000 0.863 195 L CB -0.133 41.623 42.059 -0.506 0.000 0.985 195 L HN 0.033 nan 8.230 nan 0.000 0.451 196 F N -0.707 119.180 119.950 -0.105 0.000 2.507 196 F HA 0.249 4.776 4.527 0.001 0.000 0.327 196 F C 1.312 177.048 175.800 -0.107 0.000 1.068 196 F CA -0.853 57.079 58.000 -0.114 0.000 0.965 196 F CB 0.921 39.850 39.000 -0.118 0.000 1.192 196 F HN -0.190 nan 8.300 nan 0.000 0.476 197 D N 0.168 120.580 120.400 0.019 0.000 2.117 197 D HA -0.051 4.589 4.640 0.001 0.000 0.198 197 D C 0.418 176.766 176.300 0.079 0.000 0.982 197 D CA 1.354 55.313 54.000 -0.069 0.000 0.828 197 D CB 0.120 40.659 40.800 -0.435 0.000 0.967 197 D HN 0.424 nan 8.370 nan 0.000 0.464 198 S N -0.657 115.148 115.700 0.176 0.000 2.588 198 S HA 0.690 5.160 4.470 0.001 0.000 0.275 198 S C -0.879 173.756 174.600 0.059 0.000 1.130 198 S CA -0.917 57.383 58.200 0.166 0.000 0.855 198 S CB 2.286 65.621 63.200 0.225 0.000 1.116 198 S HN -0.048 nan 8.310 nan 0.000 0.472 199 I N 1.650 122.240 120.570 0.033 0.000 2.656 199 I HA 0.453 4.624 4.170 0.001 0.000 0.292 199 I C -1.565 174.558 176.117 0.010 0.000 1.144 199 I CA -0.558 60.618 61.300 -0.205 0.000 1.038 199 I CB 2.116 40.020 38.000 -0.161 0.000 1.244 199 I HN 0.825 nan 8.210 nan 0.000 0.420 200 Y N 7.345 127.513 120.300 -0.220 0.000 2.335 200 Y HA 0.839 5.390 4.550 0.001 0.000 0.338 200 Y C -0.842 174.951 175.900 -0.178 0.000 0.977 200 Y CA -1.505 56.541 58.100 -0.089 0.000 1.114 200 Y CB 1.065 39.518 38.460 -0.013 0.000 1.182 200 Y HN 0.482 nan 8.280 nan 0.000 0.463 201 I N 2.634 122.904 120.570 -0.499 0.000 2.646 201 I HA 0.763 4.933 4.170 0.001 0.000 0.299 201 I C -0.633 175.029 176.117 -0.759 0.000 1.036 201 I CA -0.930 59.919 61.300 -0.752 0.000 1.074 201 I CB 2.162 39.876 38.000 -0.477 0.000 1.258 201 I HN 0.561 nan 8.210 nan 0.000 0.430 202 S N 2.952 118.190 115.700 -0.770 0.000 2.578 202 S HA 0.623 5.094 4.470 0.001 0.000 0.301 202 S C -0.336 173.941 174.600 -0.538 0.000 1.091 202 S CA -0.484 57.469 58.200 -0.412 0.000 1.032 202 S CB 1.092 64.093 63.200 -0.333 0.000 1.064 202 S HN 0.577 nan 8.310 nan 0.000 0.508 203 F N 2.339 122.377 119.950 0.147 0.000 2.653 203 F HA 0.328 4.856 4.527 0.000 0.000 0.304 203 F C 0.200 176.155 175.800 0.259 0.000 1.092 203 F CA -0.612 57.515 58.000 0.212 0.000 1.279 203 F CB 0.108 39.268 39.000 0.267 0.000 1.044 203 F HN 0.681 nan 8.300 nan 0.000 0.564 207 L N 1.364 122.711 121.223 0.207 0.000 2.395 207 L HA 0.297 4.637 4.340 0.001 0.000 0.218 207 L C 2.107 178.996 176.870 0.033 0.000 1.130 207 L CA 0.948 55.893 54.840 0.174 0.000 0.826 207 L CB -0.159 42.014 42.059 0.189 0.000 0.941 207 L HN 0.488 nan 8.230 nan 0.000 0.451 208 G N 0.274 109.083 108.800 0.015 0.000 2.198 208 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 208 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 208 G C 0.610 175.315 174.900 -0.325 0.000 1.025 208 G CA 0.103 45.065 45.100 -0.230 0.000 0.769 208 G HN 0.514 nan 8.290 nan 0.000 0.507 209 G N -1.021 107.768 108.800 -0.018 0.000 2.486 209 G HA2 0.557 4.518 3.960 0.001 0.000 0.272 209 G HA3 0.557 4.518 3.960 0.001 0.000 0.272 209 G C 1.261 176.236 174.900 0.125 0.000 1.426 209 G CA -0.047 45.095 45.100 0.069 0.000 1.058 209 G HN 0.380 nan 8.290 nan 0.000 0.531 210 I N -0.067 120.633 120.570 0.216 0.000 2.499 210 I HA 0.386 4.557 4.170 0.001 0.000 0.243 210 I C 1.248 177.379 176.117 0.023 0.000 1.085 210 I CA 1.204 62.600 61.300 0.159 0.000 1.422 210 I CB -0.003 38.156 38.000 0.265 0.000 1.165 210 I HN 0.555 nan 8.210 nan 0.000 0.440 211 A N -0.434 122.419 122.820 0.055 0.000 2.536 211 A HA 0.730 5.050 4.320 0.001 0.000 0.293 211 A C -0.613 176.984 177.584 0.021 0.000 1.119 211 A CA -0.034 51.859 52.037 -0.240 0.000 0.654 211 A CB 0.813 19.400 19.000 -0.689 0.000 1.291 211 A HN 0.562 nan 8.150 nan 0.000 0.439 212 G N -2.095 106.707 108.800 0.003 0.000 2.459 212 G HA2 0.666 4.626 3.960 0.001 0.000 0.685 212 G HA3 0.666 4.626 3.960 0.001 0.000 0.685 212 G C -0.514 174.492 174.900 0.176 0.000 1.303 212 G CA 0.298 45.439 45.100 0.068 0.000 0.907 212 G HN 2.712 nan 8.290 nan 0.000 0.632 213 A N 0.322 123.041 122.820 -0.167 0.000 2.604 213 A HA 0.809 5.129 4.320 0.001 0.000 0.295 213 A C -0.957 176.627 177.584 0.000 0.000 1.067 213 A CA -0.637 51.475 52.037 0.125 0.000 0.683 213 A CB 1.534 20.675 19.000 0.235 0.000 1.281 213 A HN 1.372 nan 8.150 nan 0.000 0.407 214 I N 1.324 122.067 120.570 0.288 0.000 2.493 214 I HA 0.497 4.667 4.170 0.001 0.000 0.298 214 I C -1.102 175.209 176.117 0.324 0.000 0.998 214 I CA -0.627 60.867 61.300 0.324 0.000 1.137 214 I CB 1.651 39.870 38.000 0.364 0.000 1.310 214 I HN 0.632 nan 8.210 nan 0.000 0.445 215 L N 6.410 127.862 121.223 0.382 0.000 2.342 215 L HA 0.752 5.092 4.340 0.001 0.000 0.276 215 L C -0.470 176.636 176.870 0.393 0.000 0.997 215 L CA -0.102 54.958 54.840 0.366 0.000 0.838 215 L CB 1.175 43.419 42.059 0.307 0.000 1.224 215 L HN 0.658 nan 8.230 nan 0.000 0.416 216 A N 3.105 126.129 122.820 0.340 0.000 2.356 216 A HA 1.036 5.357 4.320 0.001 0.000 0.323 216 A C -0.008 177.762 177.584 0.309 0.000 1.119 216 A CA 0.154 52.375 52.037 0.307 0.000 0.790 216 A CB 1.466 20.602 19.000 0.227 0.000 1.273 216 A HN 1.133 nan 8.150 nan 0.000 0.452 217 G N -0.074 108.905 108.800 0.298 0.000 2.341 217 G HA2 0.566 4.526 3.960 0.001 0.000 0.299 217 G HA3 0.566 4.526 3.960 0.001 0.000 0.299 217 G C -3.520 171.533 174.900 0.255 0.000 1.274 217 G CA -0.601 44.636 45.100 0.229 0.000 0.853 217 G HN 0.563 nan 8.290 nan 0.000 0.493 218 P HA 0.401 nan 4.420 nan 0.000 0.272 218 P C 0.980 178.440 177.300 0.267 0.000 1.240 218 P CA 0.655 63.896 63.100 0.235 0.000 0.791 218 P CB 1.001 32.846 31.700 0.242 0.000 0.978 219 A N 1.844 124.781 122.820 0.195 0.000 1.865 219 A HA -0.200 4.121 4.320 0.001 0.000 0.217 219 A C 2.150 179.833 177.584 0.166 0.000 1.191 219 A CA 2.541 54.677 52.037 0.164 0.000 0.623 219 A CB -1.835 17.238 19.000 0.121 0.000 0.826 219 A HN 0.551 nan 8.150 nan 0.000 0.444 220 A N -1.486 121.439 122.820 0.174 0.000 1.930 220 A HA 0.023 4.344 4.320 0.001 0.000 0.217 220 A C 2.047 179.724 177.584 0.154 0.000 1.175 220 A CA 1.501 53.627 52.037 0.148 0.000 0.627 220 A CB -0.720 18.370 19.000 0.149 0.000 0.815 220 A HN 0.707 nan 8.150 nan 0.000 0.443 221 F N 0.623 120.597 119.950 0.039 0.000 2.065 221 F HA -0.290 4.237 4.527 0.000 0.000 0.298 221 F C 2.410 178.204 175.800 -0.010 0.000 1.112 221 F CA 2.018 59.974 58.000 -0.073 0.000 1.212 221 F CB -0.669 38.254 39.000 -0.128 0.000 0.975 221 F HN 0.296 nan 8.300 nan 0.000 0.476 222 C N 0.393 119.764 119.300 0.118 0.000 2.440 222 C HA -0.145 4.315 4.460 0.001 0.000 0.278 222 C C 2.675 177.671 174.990 0.010 0.000 1.295 222 C CA 1.075 60.126 59.018 0.054 0.000 1.738 222 C CB -1.276 26.582 27.740 0.196 0.000 1.987 222 C HN 0.574 nan 8.230 nan 0.000 0.492 223 Q N 0.336 120.158 119.800 0.037 0.000 2.061 223 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 223 Q C 2.190 178.186 176.000 -0.007 0.000 0.984 223 Q CA 2.238 58.055 55.803 0.023 0.000 0.846 223 Q CB -0.432 28.329 28.738 0.038 0.000 0.902 223 Q HN 0.676 nan 8.270 nan 0.000 0.421 224 T N 0.881 115.419 114.554 -0.027 0.000 2.708 224 T HA -0.156 4.194 4.350 0.001 0.000 0.266 224 T C 1.966 176.697 174.700 0.053 0.000 1.037 224 T CA 1.191 63.285 62.100 -0.011 0.000 1.146 224 T CB -0.403 68.464 68.868 -0.002 0.000 0.865 224 T HN 0.416 nan 8.240 nan 0.000 0.435 225 A N 1.847 124.628 122.820 -0.066 0.000 1.948 225 A HA -0.180 4.141 4.320 0.001 0.000 0.220 225 A C 2.391 180.062 177.584 0.145 0.000 1.177 225 A CA 1.535 53.595 52.037 0.040 0.000 0.636 225 A CB -0.520 18.416 19.000 -0.107 0.000 0.815 225 A HN 0.430 nan 8.150 nan 0.000 0.449 226 R N -0.826 119.696 120.500 0.035 0.000 2.115 226 R HA -0.002 4.339 4.340 0.001 0.000 0.226 226 R C 1.817 178.123 176.300 0.011 0.000 1.100 226 R CA 1.066 57.160 56.100 -0.010 0.000 0.980 226 R CB -0.270 30.021 30.300 -0.016 0.000 0.875 226 R HN 0.442 nan 8.270 nan 0.000 0.445 227 I N -0.618 119.947 120.570 -0.009 0.000 2.252 227 I HA -0.232 3.938 4.170 0.001 0.000 0.245 227 I C 1.805 177.890 176.117 -0.054 0.000 1.102 227 I CA 1.255 62.504 61.300 -0.085 0.000 1.385 227 I CB -1.107 36.781 38.000 -0.187 0.000 1.064 227 I HN 0.235 nan 8.210 nan 0.000 0.414 228 W N 1.503 122.843 121.300 0.066 0.000 2.402 228 W HA -0.153 4.507 4.660 0.000 0.000 0.286 228 W C 2.676 179.336 176.519 0.235 0.000 1.221 228 W CA 1.064 58.509 57.345 0.167 0.000 1.257 228 W CB -0.304 29.254 29.460 0.163 0.000 1.120 228 W HN 0.092 nan 8.180 nan 0.000 0.551 229 K N 1.108 121.720 120.400 0.355 0.000 2.063 229 K HA -0.243 4.077 4.320 0.001 0.000 0.208 229 K C 2.166 178.886 176.600 0.200 0.000 1.048 229 K CA 1.756 58.177 56.287 0.224 0.000 0.928 229 K CB -0.193 32.197 32.500 -0.183 0.000 0.713 229 K HN 0.022 nan 8.250 nan 0.000 0.442 230 R N 0.499 121.076 120.500 0.127 0.000 2.092 230 R HA -0.048 4.292 4.340 0.001 0.000 0.231 230 R C 2.211 178.578 176.300 0.112 0.000 1.119 230 R CA 1.290 57.444 56.100 0.089 0.000 0.970 230 R CB -0.009 30.301 30.300 0.016 0.000 0.864 230 R HN 0.159 nan 8.270 nan 0.000 0.440 231 R N -1.009 119.571 120.500 0.134 0.000 2.091 231 R HA -0.166 4.174 4.340 0.001 0.000 0.238 231 R C 1.900 178.317 176.300 0.196 0.000 1.136 231 R CA 1.758 57.934 56.100 0.126 0.000 0.959 231 R CB -0.426 29.938 30.300 0.106 0.000 0.856 231 R HN 0.300 nan 8.270 nan 0.000 0.437 232 Y N 0.058 120.470 120.300 0.185 0.000 2.574 232 Y HA 0.001 4.551 4.550 0.001 0.000 0.294 232 Y C 1.519 177.493 175.900 0.124 0.000 1.142 232 Y CA 1.235 59.437 58.100 0.170 0.000 1.314 232 Y CB 0.106 38.697 38.460 0.219 0.000 0.991 232 Y HN 0.366 nan 8.280 nan 0.000 0.555 233 G N -0.339 108.605 108.800 0.240 0.000 2.182 233 G HA2 -0.235 3.725 3.960 0.001 0.000 0.248 233 G HA3 -0.235 3.725 3.960 0.001 0.000 0.248 233 G C 1.044 176.054 174.900 0.184 0.000 1.042 233 G CA 0.290 45.491 45.100 0.170 0.000 0.775 233 G HN 0.651 nan 8.290 nan 0.000 0.501 234 G N -0.871 108.054 108.800 0.207 0.000 3.159 234 G HA2 0.367 4.327 3.960 0.001 0.000 0.232 234 G HA3 0.367 4.327 3.960 0.001 0.000 0.232 234 G C 0.356 175.328 174.900 0.120 0.000 1.116 234 G CA 0.720 45.926 45.100 0.177 0.000 0.767 234 G HN 0.448 nan 8.290 nan 0.000 0.547 235 D N 1.211 121.685 120.400 0.122 0.000 2.713 235 D HA 0.292 4.932 4.640 0.001 0.000 0.229 235 D C 0.252 176.669 176.300 0.195 0.000 1.136 235 D CA -0.470 53.605 54.000 0.124 0.000 1.010 235 D CB -0.182 40.686 40.800 0.113 0.000 1.084 235 D HN -0.139 nan 8.370 nan 0.000 0.495 236 L N 2.133 123.436 121.223 0.134 0.000 2.452 236 L HA 0.182 4.522 4.340 0.001 0.000 0.267 236 L C 1.914 178.770 176.870 -0.023 0.000 1.188 236 L CA 0.253 55.148 54.840 0.091 0.000 0.821 236 L CB 0.580 42.670 42.059 0.052 0.000 1.102 236 L HN 0.317 nan 8.230 nan 0.000 0.470 237 I N 0.226 120.673 120.570 -0.204 0.000 2.194 237 I HA -0.224 3.946 4.170 0.001 0.000 0.246 237 I C 0.362 176.254 176.117 -0.376 0.000 1.093 237 I CA 1.294 62.150 61.300 -0.741 0.000 1.355 237 I CB 0.278 37.861 38.000 -0.694 0.000 1.046 237 I HN 0.582 nan 8.210 nan 0.000 0.413 238 S N 0.444 116.018 115.700 -0.209 0.000 2.774 238 S HA 0.436 4.906 4.470 0.001 0.000 0.297 238 S C 0.013 174.484 174.600 -0.214 0.000 1.143 238 S CA -0.612 57.502 58.200 -0.144 0.000 1.090 238 S CB 1.619 64.745 63.200 -0.124 0.000 1.019 238 S HN 0.176 nan 8.310 nan 0.000 0.482 239 L N 2.643 123.772 121.223 -0.156 0.000 2.769 239 L HA 0.157 4.497 4.340 0.001 0.000 0.240 239 L C 1.603 178.300 176.870 -0.287 0.000 1.163 239 L CA -0.072 54.669 54.840 -0.165 0.000 0.962 239 L CB -0.346 41.692 42.059 -0.036 0.000 1.258 239 L HN 0.835 nan 8.230 nan 0.000 0.513 240 Y N -0.878 119.300 120.300 -0.203 0.000 2.315 240 Y HA -0.033 4.517 4.550 0.001 0.000 0.288 240 Y C -0.843 175.024 175.900 -0.055 0.000 1.154 240 Y CA 0.178 58.175 58.100 -0.172 0.000 1.229 240 Y CB -2.251 36.158 38.460 -0.085 0.000 0.980 240 Y HN 0.150 nan 8.280 nan 0.000 0.540 241 P HA -0.163 nan 4.420 nan 0.000 0.218 241 P C 0.804 178.036 177.300 -0.114 0.000 1.148 241 P CA 1.871 64.792 63.100 -0.298 0.000 0.822 241 P CB -0.216 31.050 31.700 -0.722 0.000 0.784 242 Y N -1.584 118.694 120.300 -0.037 0.000 2.397 242 Y HA 0.096 4.647 4.550 0.001 0.000 0.292 242 Y C 2.294 178.088 175.900 -0.178 0.000 1.115 242 Y CA 0.101 58.213 58.100 0.020 0.000 1.208 242 Y CB -1.238 37.322 38.460 0.166 0.000 1.046 242 Y HN -0.123 nan 8.280 nan 0.000 0.552 243 I N -1.098 119.214 120.570 -0.431 0.000 2.202 243 I HA -0.216 3.954 4.170 0.001 0.000 0.242 243 I C 2.091 177.851 176.117 -0.594 0.000 1.091 243 I CA 0.950 61.655 61.300 -0.993 0.000 1.368 243 I CB -0.549 36.763 38.000 -1.147 0.000 1.058 243 I HN -0.029 nan 8.210 nan 0.000 0.410 244 V N 0.985 120.729 119.914 -0.283 0.000 2.358 244 V HA -0.244 3.877 4.120 0.001 0.000 0.246 244 V C 2.634 178.600 176.094 -0.213 0.000 1.047 244 V CA 2.247 64.380 62.300 -0.278 0.000 1.035 244 V CB -0.728 30.805 31.823 -0.483 0.000 0.658 244 V HN 0.570 nan 8.190 nan 0.000 0.452 245 S N 1.050 116.710 115.700 -0.067 0.000 2.383 245 S HA -0.099 4.371 4.470 0.001 0.000 0.227 245 S C 2.132 176.928 174.600 0.326 0.000 1.026 245 S CA 1.155 59.450 58.200 0.157 0.000 0.981 245 S CB -0.546 62.854 63.200 0.333 0.000 0.818 245 S HN 0.556 nan 8.310 nan 0.000 0.472 246 A N 2.187 125.132 122.820 0.209 0.000 1.902 246 A HA -0.142 4.178 4.320 0.001 0.000 0.217 246 A C 2.043 179.831 177.584 0.338 0.000 1.181 246 A CA 1.840 54.026 52.037 0.249 0.000 0.623 246 A CB -1.036 17.872 19.000 -0.154 0.000 0.818 246 A HN 0.480 nan 8.150 nan 0.000 0.443 247 D N -1.898 118.682 120.400 0.300 0.000 2.097 247 D HA -0.165 4.475 4.640 0.001 0.000 0.197 247 D C 1.731 178.224 176.300 0.321 0.000 0.984 247 D CA 1.402 55.687 54.000 0.475 0.000 0.826 247 D CB -0.361 40.695 40.800 0.427 0.000 0.973 247 D HN 0.506 nan 8.370 nan 0.000 0.460 248 Y N -0.232 120.094 120.300 0.043 0.000 2.151 248 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 248 Y C 1.733 177.546 175.900 -0.145 0.000 1.166 248 Y CA 1.778 59.795 58.100 -0.139 0.000 1.163 248 Y CB -0.445 37.782 38.460 -0.388 0.000 0.974 248 Y HN 0.051 nan 8.280 nan 0.000 0.511 249 Y N -2.113 118.306 120.300 0.198 0.000 2.420 249 Y HA -0.112 4.439 4.550 0.001 0.000 0.292 249 Y C 2.200 178.153 175.900 0.089 0.000 1.119 249 Y CA 1.058 59.221 58.100 0.105 0.000 1.229 249 Y CB -0.964 37.624 38.460 0.213 0.000 1.026 249 Y HN 0.299 nan 8.280 nan 0.000 0.554 250 Y N 1.268 121.704 120.300 0.227 0.000 2.133 250 Y HA -0.195 4.355 4.550 0.001 0.000 0.287 250 Y C 2.171 178.085 175.900 0.023 0.000 1.134 250 Y CA 1.720 59.915 58.100 0.159 0.000 1.133 250 Y CB -0.139 38.543 38.460 0.371 0.000 0.987 250 Y HN -0.062 nan 8.280 nan 0.000 0.502 251 E N 0.252 120.479 120.200 0.046 0.000 2.160 251 E HA -0.200 4.151 4.350 0.001 0.000 0.195 251 E C 2.161 178.606 176.600 -0.259 0.000 0.991 251 E CA 1.188 57.506 56.400 -0.136 0.000 0.810 251 E CB -0.585 29.078 29.700 -0.062 0.000 0.742 251 E HN 0.502 nan 8.360 nan 0.000 0.466 252 L N 0.651 121.693 121.223 -0.302 0.000 2.027 252 L HA -0.095 4.245 4.340 0.001 0.000 0.206 252 L C 1.851 178.635 176.870 -0.144 0.000 1.074 252 L CA 1.787 56.467 54.840 -0.267 0.000 0.745 252 L CB 0.054 41.926 42.059 -0.313 0.000 0.898 252 L HN -0.093 nan 8.230 nan 0.000 0.433 253 R N -1.047 119.384 120.500 -0.116 0.000 2.437 253 R HA 0.085 4.425 4.340 0.001 0.000 0.257 253 R C 1.850 178.029 176.300 -0.202 0.000 0.927 253 R CA 0.340 56.394 56.100 -0.076 0.000 1.078 253 R CB 0.122 30.490 30.300 0.112 0.000 1.161 253 R HN 0.384 nan 8.270 nan 0.000 0.529 254 K N 0.574 120.742 120.400 -0.386 0.000 2.160 254 K HA -0.138 4.182 4.320 0.001 0.000 0.206 254 K C 0.262 176.697 176.600 -0.275 0.000 1.047 254 K CA 1.617 57.598 56.287 -0.510 0.000 0.930 254 K CB 0.080 31.999 32.500 -0.969 0.000 0.720 254 K HN -0.029 nan 8.250 nan 0.000 0.450 255 D N 0.668 120.932 120.400 -0.227 0.000 2.427 255 D HA 0.134 4.774 4.640 0.001 0.000 0.224 255 D C 0.068 176.261 176.300 -0.178 0.000 1.157 255 D CA 0.024 53.930 54.000 -0.157 0.000 0.828 255 D CB 0.424 41.148 40.800 -0.126 0.000 0.974 255 D HN 0.219 nan 8.370 nan 0.000 0.498 259 Q N -0.130 119.657 119.800 -0.021 0.000 2.079 259 Q HA -0.078 4.262 4.340 0.001 0.000 0.200 259 Q C 2.042 178.099 176.000 0.094 0.000 0.974 259 Q CA 1.650 57.456 55.803 0.003 0.000 0.840 259 Q CB -0.488 28.235 28.738 -0.025 0.000 0.898 259 Q HN 0.393 nan 8.270 nan 0.000 0.430 260 Y N 0.105 120.433 120.300 0.047 0.000 2.207 260 Y HA -0.244 4.306 4.550 0.001 0.000 0.287 260 Y C 2.327 178.253 175.900 0.044 0.000 1.156 260 Y CA 0.830 58.942 58.100 0.020 0.000 1.182 260 Y CB -1.260 37.233 38.460 0.054 0.000 0.979 260 Y HN 0.339 nan 8.280 nan 0.000 0.521 261 Y N 1.292 121.668 120.300 0.127 0.000 2.133 261 Y HA -0.164 4.387 4.550 0.000 0.000 0.287 261 Y C 2.147 178.063 175.900 0.026 0.000 1.134 261 Y CA 1.699 59.841 58.100 0.069 0.000 1.133 261 Y CB -0.378 38.121 38.460 0.065 0.000 0.987 261 Y HN -0.011 nan 8.280 nan 0.000 0.502 262 E N 0.532 120.608 120.200 -0.207 0.000 2.077 262 E HA -0.241 4.109 4.350 0.001 0.000 0.193 262 E C 2.105 178.570 176.600 -0.225 0.000 0.989 262 E CA 1.723 57.943 56.400 -0.301 0.000 0.800 262 E CB -0.342 29.270 29.700 -0.147 0.000 0.746 262 E HN 0.707 nan 8.360 nan 0.000 0.452 263 Q N 0.147 119.827 119.800 -0.201 0.000 2.119 263 Q HA -0.035 4.305 4.340 0.001 0.000 0.201 263 Q C 2.170 177.980 176.000 -0.316 0.000 0.972 263 Q CA 1.355 56.916 55.803 -0.404 0.000 0.847 263 Q CB -0.165 28.089 28.738 -0.807 0.000 0.903 263 Q HN 0.236 nan 8.270 nan 0.000 0.433 264 A N 1.599 124.341 122.820 -0.129 0.000 1.902 264 A HA -0.221 4.099 4.320 0.001 0.000 0.217 264 A C 1.899 179.472 177.584 -0.018 0.000 1.181 264 A CA 1.474 53.567 52.037 0.094 0.000 0.623 264 A CB -0.306 18.833 19.000 0.231 0.000 0.818 264 A HN 0.173 nan 8.150 nan 0.000 0.443 265 K N -0.626 119.684 120.400 -0.150 0.000 2.097 265 K HA -0.154 4.166 4.320 0.001 0.000 0.206 265 K C 2.257 178.746 176.600 -0.185 0.000 1.049 265 K CA 1.357 57.518 56.287 -0.209 0.000 0.933 265 K CB -0.132 32.191 32.500 -0.296 0.000 0.717 265 K HN 0.485 nan 8.250 nan 0.000 0.442 266 Q N 0.746 120.454 119.800 -0.153 0.000 2.046 266 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 266 Q C 2.305 178.234 176.000 -0.119 0.000 0.975 266 Q CA 1.072 56.805 55.803 -0.116 0.000 0.836 266 Q CB -0.292 28.417 28.738 -0.049 0.000 0.896 266 Q HN 0.359 nan 8.270 nan 0.000 0.428 267 L N 0.280 121.487 121.223 -0.028 0.000 2.017 267 L HA -0.196 4.144 4.340 0.001 0.000 0.208 267 L C 2.468 179.322 176.870 -0.025 0.000 1.073 267 L CA 1.251 56.139 54.840 0.080 0.000 0.745 267 L CB -0.680 41.650 42.059 0.451 0.000 0.894 267 L HN 0.165 nan 8.230 nan 0.000 0.432 268 A N -0.268 122.410 122.820 -0.235 0.000 1.883 268 A HA -0.296 4.024 4.320 0.001 0.000 0.217 268 A C 2.175 179.633 177.584 -0.209 0.000 1.186 268 A CA 1.998 53.755 52.037 -0.466 0.000 0.624 268 A CB -0.650 17.872 19.000 -0.796 0.000 0.822 268 A HN 0.475 nan 8.150 nan 0.000 0.444 269 E N -0.456 119.622 120.200 -0.204 0.000 2.097 269 E HA -0.289 4.061 4.350 0.001 0.000 0.196 269 E C 2.219 178.707 176.600 -0.186 0.000 1.000 269 E CA 1.761 58.062 56.400 -0.165 0.000 0.804 269 E CB -0.143 29.462 29.700 -0.158 0.000 0.740 269 E HN 0.780 nan 8.360 nan 0.000 0.454 270 Q N -0.970 118.645 119.800 -0.308 0.000 2.123 270 Q HA -0.132 4.209 4.340 0.001 0.000 0.199 270 Q C 2.003 177.837 176.000 -0.276 0.000 0.966 270 Q CA 1.100 56.604 55.803 -0.498 0.000 0.845 270 Q CB -0.068 27.947 28.738 -1.206 0.000 0.907 270 Q HN 0.301 nan 8.270 nan 0.000 0.439 271 F N 1.494 121.403 119.950 -0.068 0.000 2.146 271 F HA -0.121 4.407 4.527 0.001 0.000 0.298 271 F C 2.041 177.790 175.800 -0.085 0.000 1.096 271 F CA 0.816 58.819 58.000 0.004 0.000 1.275 271 F CB -0.399 38.608 39.000 0.012 0.000 1.008 271 F HN 0.091 nan 8.300 nan 0.000 0.480 272 N N 0.131 118.883 118.700 0.086 0.000 2.364 272 N HA -0.110 4.630 4.740 0.001 0.000 0.183 272 N C 1.781 177.297 175.510 0.010 0.000 1.022 272 N CA 1.095 54.161 53.050 0.026 0.000 0.883 272 N CB -0.327 38.151 38.487 -0.014 0.000 0.965 272 N HN 0.247 nan 8.380 nan 0.000 0.438 273 A N 0.385 123.200 122.820 -0.009 0.000 2.208 273 A HA 0.149 4.469 4.320 0.001 0.000 0.209 273 A C 0.911 178.510 177.584 0.025 0.000 1.161 273 A CA -0.037 51.994 52.037 -0.010 0.000 0.782 273 A CB -0.054 18.917 19.000 -0.047 0.000 0.816 273 A HN 0.121 nan 8.150 nan 0.000 0.477 274 L N 1.621 122.874 121.223 0.051 0.000 2.349 274 L HA 0.309 4.650 4.340 0.001 0.000 0.275 274 L C -2.259 174.658 176.870 0.078 0.000 1.115 274 L CA -2.092 52.797 54.840 0.082 0.000 0.820 274 L CB 0.775 42.881 42.059 0.078 0.000 1.135 274 L HN 0.053 nan 8.230 nan 0.000 0.445 275 P HA 0.129 nan 4.420 nan 0.000 0.275 275 P C 0.691 178.083 177.300 0.154 0.000 1.227 275 P CA 0.106 63.273 63.100 0.113 0.000 0.781 275 P CB 1.151 32.921 31.700 0.116 0.000 0.906 276 G N 0.634 109.513 108.800 0.131 0.000 2.155 276 G HA2 -0.167 3.793 3.960 0.001 0.000 0.257 276 G HA3 -0.167 3.793 3.960 0.001 0.000 0.257 276 G C -0.171 174.798 174.900 0.116 0.000 0.983 276 G CA 0.150 45.350 45.100 0.167 0.000 0.676 276 G HN 0.569 nan 8.290 nan 0.000 0.528 277 V N 2.085 122.008 119.914 0.016 0.000 2.735 277 V HA 0.873 4.993 4.120 0.001 0.000 0.310 277 V C 0.056 176.124 176.094 -0.043 0.000 1.061 277 V CA -0.333 61.863 62.300 -0.172 0.000 0.913 277 V CB 2.078 33.686 31.823 -0.358 0.000 1.005 277 V HN 0.791 nan 8.190 nan 0.000 0.428 278 H N 1.097 120.060 119.070 -0.177 0.000 3.042 278 H HA 0.634 5.190 4.556 0.001 0.000 0.346 278 H C -1.237 174.072 175.328 -0.031 0.000 1.294 278 H CA -0.300 55.697 56.048 -0.085 0.000 1.141 278 H CB 2.029 31.753 29.762 -0.063 0.000 1.872 278 H HN 0.666 nan 8.280 nan 0.000 0.541 279 T N -0.029 114.556 114.554 0.052 0.000 2.940 279 T HA 0.610 4.960 4.350 0.001 0.000 0.288 279 T C -0.535 174.313 174.700 0.247 0.000 1.033 279 T CA -0.780 61.363 62.100 0.072 0.000 1.033 279 T CB 1.774 70.598 68.868 -0.073 0.000 1.079 279 T HN 0.621 nan 8.240 nan 0.000 0.496 280 T N 3.796 118.520 114.554 0.284 0.000 2.879 280 T HA 0.557 4.907 4.350 0.001 0.000 0.290 280 T C -2.776 172.014 174.700 0.150 0.000 0.993 280 T CA -1.091 61.150 62.100 0.234 0.000 0.975 280 T CB 1.698 70.756 68.868 0.317 0.000 0.981 280 T HN 0.586 nan 8.240 nan 0.000 0.439 281 P HA 0.149 nan 4.420 nan 0.000 0.272 281 P C 0.868 178.183 177.300 0.026 0.000 1.240 281 P CA -0.225 62.898 63.100 0.038 0.000 0.791 281 P CB 1.140 32.834 31.700 -0.010 0.000 0.978 282 E N 0.201 120.408 120.200 0.012 0.000 2.070 282 E HA -0.107 4.243 4.350 0.001 0.000 0.197 282 E C -0.121 176.438 176.600 -0.069 0.000 1.004 282 E CA 1.204 57.592 56.400 -0.019 0.000 0.805 282 E CB 0.055 29.743 29.700 -0.020 0.000 0.744 282 E HN 0.169 nan 8.360 nan 0.000 0.451 283 V N 2.952 122.837 119.914 -0.049 0.000 2.334 283 V HA 0.244 4.364 4.120 0.001 0.000 0.281 283 V C -2.276 173.800 176.094 -0.030 0.000 1.016 283 V CA -1.780 60.487 62.300 -0.056 0.000 0.832 283 V CB 1.153 32.966 31.823 -0.017 0.000 0.999 283 V HN 0.140 nan 8.190 nan 0.000 0.439 284 P HA -0.010 nan 4.420 nan 0.000 0.266 284 P C 0.586 177.948 177.300 0.103 0.000 1.193 284 P CA 0.258 63.394 63.100 0.060 0.000 0.770 284 P CB 0.536 32.318 31.700 0.138 0.000 0.836 285 V N -0.915 118.976 119.914 -0.039 0.000 3.376 285 V HA 0.321 4.441 4.120 0.001 0.000 0.313 285 V C 0.366 176.274 176.094 -0.309 0.000 1.393 285 V CA 0.610 62.721 62.300 -0.314 0.000 1.125 285 V CB -0.844 30.394 31.823 -0.975 0.000 1.037 285 V HN 0.667 nan 8.190 nan 0.000 0.440 286 S N -0.084 115.636 115.700 0.034 0.000 2.930 286 S HA 0.384 4.854 4.470 0.001 0.000 0.306 286 S C -0.514 174.245 174.600 0.264 0.000 1.238 286 S CA -0.265 57.958 58.200 0.037 0.000 1.000 286 S CB 0.781 63.942 63.200 -0.065 0.000 1.342 286 S HN 0.600 nan 8.310 nan 0.000 0.575 290 H N 0.804 119.881 119.070 0.011 0.000 2.472 290 H HA 0.682 5.238 4.556 0.000 0.000 0.335 290 H C -1.309 173.825 175.328 -0.324 0.000 1.136 290 H CA -1.020 54.894 56.048 -0.223 0.000 1.264 290 H CB 2.257 31.909 29.762 -0.184 0.000 1.486 290 H HN 0.562 nan 8.280 nan 0.000 0.517 291 L N 4.135 125.072 121.223 -0.477 0.000 2.322 291 L HA 0.249 4.589 4.340 0.001 0.000 0.281 291 L C -0.947 175.404 176.870 -0.864 0.000 1.014 291 L CA -0.482 53.984 54.840 -0.622 0.000 0.815 291 L CB 0.864 42.525 42.059 -0.663 0.000 1.247 291 L HN 0.666 nan 8.230 nan 0.000 0.421 292 H N 5.255 123.971 119.070 -0.590 0.000 2.529 292 H HA 0.447 5.003 4.556 0.001 0.000 0.348 292 H C -1.373 173.646 175.328 -0.516 0.000 1.079 292 H CA -0.351 55.443 56.048 -0.424 0.000 1.198 292 H CB 1.341 30.742 29.762 -0.602 0.000 1.521 292 H HN 0.405 nan 8.280 nan 0.000 0.514 293 F N 1.153 121.125 119.950 0.036 0.000 2.482 293 F HA 0.161 4.688 4.527 0.000 0.000 0.331 293 F C 0.608 176.515 175.800 0.179 0.000 1.115 293 F CA -0.997 57.033 58.000 0.051 0.000 0.955 293 F CB 1.104 40.128 39.000 0.040 0.000 1.136 293 F HN 0.355 nan 8.300 nan 0.000 0.452 294 D N 1.815 122.422 120.400 0.345 0.000 2.472 294 D HA 0.406 5.047 4.640 0.001 0.000 0.237 294 D C 0.685 177.156 176.300 0.284 0.000 1.141 294 D CA 1.277 55.454 54.000 0.296 0.000 0.875 294 D CB 0.860 41.794 40.800 0.223 0.000 1.192 294 D HN 0.900 nan 8.370 nan 0.000 0.450 295 G N 1.254 110.187 108.800 0.221 0.000 2.710 295 G HA2 -0.090 3.870 3.960 0.001 0.000 0.668 295 G HA3 -0.090 3.870 3.960 0.001 0.000 0.668 295 G C -0.945 174.032 174.900 0.128 0.000 1.320 295 G CA -0.794 44.397 45.100 0.152 0.000 0.860 295 G HN 0.400 nan 8.290 nan 0.000 0.538 296 Q N -0.741 119.100 119.800 0.068 0.000 2.297 296 Q HA 0.726 5.067 4.340 0.001 0.000 0.269 296 Q C 1.597 177.600 176.000 0.005 0.000 1.051 296 Q CA -0.126 55.695 55.803 0.030 0.000 0.869 296 Q CB 1.432 30.178 28.738 0.012 0.000 1.346 296 Q HN 1.458 nan 8.270 nan 0.000 0.457 297 A N 1.127 123.936 122.820 -0.018 0.000 1.917 297 A HA -0.234 4.086 4.320 0.001 0.000 0.219 297 A C 1.967 179.527 177.584 -0.040 0.000 1.182 297 A CA 2.517 54.528 52.037 -0.043 0.000 0.633 297 A CB -0.912 18.064 19.000 -0.041 0.000 0.819 297 A HN 0.816 nan 8.150 nan 0.000 0.448 298 A N -0.349 122.457 122.820 -0.024 0.000 1.997 298 A HA -0.251 4.070 4.320 0.001 0.000 0.221 298 A C 1.757 179.324 177.584 -0.029 0.000 1.172 298 A CA 2.124 54.148 52.037 -0.022 0.000 0.645 298 A CB -0.454 18.538 19.000 -0.014 0.000 0.813 298 A HN 0.576 nan 8.150 nan 0.000 0.454 299 D N -0.583 119.801 120.400 -0.026 0.000 2.290 299 D HA 0.012 4.652 4.640 0.001 0.000 0.224 299 D C 1.965 178.230 176.300 -0.057 0.000 0.967 299 D CA 0.684 54.664 54.000 -0.033 0.000 0.893 299 D CB -0.271 40.524 40.800 -0.009 0.000 1.037 299 D HN 0.309 nan 8.370 nan 0.000 0.477 300 I N 1.188 121.726 120.570 -0.052 0.000 2.252 300 I HA -0.163 4.007 4.170 0.001 0.000 0.245 300 I C 2.535 178.574 176.117 -0.131 0.000 1.102 300 I CA 0.772 62.019 61.300 -0.089 0.000 1.385 300 I CB -1.371 36.549 38.000 -0.134 0.000 1.064 300 I HN -0.084 nan 8.210 nan 0.000 0.414 301 S N 1.427 117.056 115.700 -0.119 0.000 2.381 301 S HA -0.152 4.319 4.470 0.001 0.000 0.230 301 S C -0.267 174.291 174.600 -0.070 0.000 1.052 301 S CA 2.138 60.278 58.200 -0.099 0.000 1.068 301 S CB -1.076 62.084 63.200 -0.066 0.000 0.918 301 S HN 0.219 nan 8.310 nan 0.000 0.448 302 P HA 0.004 nan 4.420 nan 0.000 0.221 302 P C 0.996 178.256 177.300 -0.067 0.000 1.150 302 P CA 1.055 64.123 63.100 -0.053 0.000 0.800 302 P CB -0.011 31.657 31.700 -0.052 0.000 0.787 303 K N -0.599 119.737 120.400 -0.108 0.000 2.097 303 K HA -0.037 4.283 4.320 0.001 0.000 0.205 303 K C 1.894 178.463 176.600 -0.052 0.000 1.050 303 K CA 1.088 57.286 56.287 -0.148 0.000 0.938 303 K CB -0.501 31.788 32.500 -0.351 0.000 0.718 303 K HN 0.203 nan 8.250 nan 0.000 0.442 304 L N 0.520 121.731 121.223 -0.020 0.000 2.162 304 L HA -0.077 4.264 4.340 0.001 0.000 0.205 304 L C 2.018 178.920 176.870 0.053 0.000 1.086 304 L CA 0.894 55.752 54.840 0.030 0.000 0.778 304 L CB -0.198 41.847 42.059 -0.023 0.000 0.928 304 L HN 0.155 nan 8.230 nan 0.000 0.446 305 E N 0.025 120.240 120.200 0.025 0.000 2.051 305 E HA -0.296 4.054 4.350 0.001 0.000 0.192 305 E C 2.107 178.729 176.600 0.036 0.000 0.991 305 E CA 1.254 57.678 56.400 0.039 0.000 0.799 305 E CB -0.057 29.654 29.700 0.018 0.000 0.748 305 E HN 0.404 nan 8.360 nan 0.000 0.449 306 Q N 0.748 120.557 119.800 0.014 0.000 2.050 306 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 306 Q C 2.293 178.310 176.000 0.028 0.000 0.980 306 Q CA 1.449 57.258 55.803 0.011 0.000 0.840 306 Q CB 0.076 28.808 28.738 -0.011 0.000 0.898 306 Q HN 0.145 nan 8.270 nan 0.000 0.424 307 V N 1.257 121.193 119.914 0.037 0.000 2.282 307 V HA -0.343 3.777 4.120 0.001 0.000 0.249 307 V C 2.303 178.462 176.094 0.110 0.000 1.057 307 V CA 2.375 64.714 62.300 0.065 0.000 1.032 307 V CB -0.681 31.172 31.823 0.050 0.000 0.645 307 V HN 0.473 nan 8.190 nan 0.000 0.447 308 Q N -0.688 119.188 119.800 0.127 0.000 2.119 308 Q HA -0.212 4.128 4.340 0.001 0.000 0.201 308 Q C 2.297 178.334 176.000 0.061 0.000 0.972 308 Q CA 1.578 57.455 55.803 0.125 0.000 0.847 308 Q CB -0.154 28.679 28.738 0.160 0.000 0.903 308 Q HN 0.708 nan 8.270 nan 0.000 0.433 309 E N 0.835 121.065 120.200 0.050 0.000 2.077 309 E HA -0.187 4.163 4.350 0.001 0.000 0.193 309 E C 1.817 178.431 176.600 0.023 0.000 0.989 309 E CA 0.990 57.407 56.400 0.029 0.000 0.800 309 E CB 0.098 29.812 29.700 0.024 0.000 0.746 309 E HN 0.335 nan 8.360 nan 0.000 0.452 310 E N -0.503 119.715 120.200 0.030 0.000 2.112 310 E HA -0.105 4.245 4.350 0.001 0.000 0.190 310 E C 2.158 178.775 176.600 0.028 0.000 0.979 310 E CA 1.542 57.957 56.400 0.025 0.000 0.814 310 E CB 0.164 29.880 29.700 0.027 0.000 0.762 310 E HN 0.321 nan 8.360 nan 0.000 0.460 311 T N -3.659 110.921 114.554 0.042 0.000 3.040 311 T HA 0.180 4.531 4.350 0.001 0.000 0.252 311 T C 1.638 176.341 174.700 0.005 0.000 1.064 311 T CA 0.624 62.747 62.100 0.040 0.000 1.110 311 T CB 0.529 69.449 68.868 0.087 0.000 0.921 311 T HN 0.226 nan 8.240 nan 0.000 0.480 312 G N 1.222 110.019 108.800 -0.006 0.000 2.155 312 G HA2 -0.187 3.773 3.960 0.001 0.000 0.257 312 G HA3 -0.187 3.773 3.960 0.001 0.000 0.257 312 G C -0.190 174.650 174.900 -0.101 0.000 0.983 312 G CA 0.348 45.420 45.100 -0.048 0.000 0.676 312 G HN 0.815 nan 8.290 nan 0.000 0.528 313 L N 1.336 122.499 121.223 -0.100 0.000 2.287 313 L HA 0.793 5.134 4.340 0.001 0.000 0.287 313 L C 0.614 177.314 176.870 -0.283 0.000 1.022 313 L CA -0.604 54.091 54.840 -0.242 0.000 0.814 313 L CB 1.217 43.100 42.059 -0.294 0.000 1.217 313 L HN 0.386 nan 8.230 nan 0.000 0.420 314 G N 3.883 112.438 108.800 -0.409 0.000 2.333 314 G HA2 0.376 4.336 3.960 0.001 0.000 0.290 314 G HA3 0.376 4.336 3.960 0.001 0.000 0.290 314 G C -0.101 174.737 174.900 -0.103 0.000 1.150 314 G CA -0.187 44.691 45.100 -0.369 0.000 0.895 314 G HN 0.683 nan 8.290 nan 0.000 0.444 315 F N 1.831 121.959 119.950 0.296 0.000 2.419 315 F HA 0.257 4.784 4.527 0.001 0.000 0.283 315 F C 0.855 176.848 175.800 0.321 0.000 1.044 315 F CA 0.205 58.396 58.000 0.318 0.000 1.376 315 F CB 0.500 39.643 39.000 0.238 0.000 1.131 315 F HN 0.228 nan 8.300 nan 0.000 0.585 316 V N -0.180 120.011 119.914 0.462 0.000 2.577 316 V HA 0.511 4.632 4.120 0.001 0.000 0.303 316 V C 0.591 176.577 176.094 -0.179 0.000 1.042 316 V CA -0.427 61.886 62.300 0.021 0.000 0.872 316 V CB 1.115 32.932 31.823 -0.010 0.000 0.998 316 V HN 0.286 nan 8.190 nan 0.000 0.423 317 G N 3.227 111.614 108.800 -0.689 0.000 2.719 317 G HA2 0.254 4.215 3.960 0.001 0.000 0.211 317 G HA3 0.254 4.215 3.960 0.001 0.000 0.211 317 G C 0.092 174.920 174.900 -0.121 0.000 1.140 317 G CA 0.610 45.353 45.100 -0.595 0.000 0.790 317 G HN 0.822 nan 8.290 nan 0.000 0.529 318 Y N -2.029 118.125 120.300 -0.243 0.000 2.638 318 Y HA 0.770 5.321 4.550 0.000 0.000 0.335 318 Y C -1.650 174.169 175.900 -0.134 0.000 1.155 318 Y CA -2.023 55.984 58.100 -0.155 0.000 1.046 318 Y CB 1.028 39.398 38.460 -0.149 0.000 1.303 318 Y HN -0.100 nan 8.280 nan 0.000 0.460 319 L N 1.968 123.137 121.223 -0.090 0.000 2.393 319 L HA 0.827 5.167 4.340 0.001 0.000 0.260 319 L C -1.348 175.538 176.870 0.027 0.000 1.002 319 L CA -1.373 53.378 54.840 -0.149 0.000 0.818 319 L CB 2.601 44.577 42.059 -0.138 0.000 1.369 319 L HN 0.625 nan 8.230 nan 0.000 0.412 320 V N 0.276 120.192 119.914 0.003 0.000 2.656 320 V HA 0.387 4.508 4.120 0.001 0.000 0.307 320 V C -0.948 175.127 176.094 -0.032 0.000 1.051 320 V CA -0.752 61.563 62.300 0.026 0.000 0.893 320 V CB 2.181 34.037 31.823 0.055 0.000 0.999 320 V HN 0.589 nan 8.190 nan 0.000 0.426 321 D N 3.844 124.216 120.400 -0.047 0.000 2.256 321 D HA 0.470 5.110 4.640 0.001 0.000 0.250 321 D C -0.168 176.038 176.300 -0.158 0.000 1.093 321 D CA -0.224 53.722 54.000 -0.090 0.000 0.882 321 D CB 1.595 42.361 40.800 -0.057 0.000 1.185 321 D HN 0.344 nan 8.370 nan 0.000 0.437 322 K N 0.690 120.902 120.400 -0.312 0.000 2.208 322 K HA 0.234 4.554 4.320 0.001 0.000 0.241 322 K C -0.725 175.675 176.600 -0.334 0.000 1.087 322 K CA -0.764 55.253 56.287 -0.451 0.000 0.883 322 K CB 0.662 32.546 32.500 -1.027 0.000 1.360 322 K HN 0.237 nan 8.250 nan 0.000 0.496 323 D N 0.240 120.505 120.400 -0.225 0.000 2.416 323 D HA 0.264 4.904 4.640 0.001 0.000 0.240 323 D C 0.715 177.069 176.300 0.090 0.000 1.250 323 D CA 0.938 54.920 54.000 -0.030 0.000 0.967 323 D CB -0.555 40.268 40.800 0.038 0.000 1.059 323 D HN 0.682 nan 8.370 nan 0.000 0.512 324 G N 2.907 111.750 108.800 0.071 0.000 2.157 324 G HA2 -0.232 3.728 3.960 0.001 0.000 0.239 324 G HA3 -0.232 3.728 3.960 0.001 0.000 0.239 324 G C -0.142 174.926 174.900 0.279 0.000 0.982 324 G CA 0.510 45.708 45.100 0.164 0.000 0.650 324 G HN 0.743 nan 8.290 nan 0.000 0.527 325 Y N -2.049 118.304 120.300 0.089 0.000 2.689 325 Y HA 0.699 5.250 4.550 0.000 0.000 0.333 325 Y C -0.055 175.919 175.900 0.123 0.000 1.208 325 Y CA -1.712 56.463 58.100 0.124 0.000 1.055 325 Y CB 0.538 39.079 38.460 0.136 0.000 1.304 325 Y HN 0.956 nan 8.280 nan 0.000 0.455 326 C N -0.011 119.444 119.300 0.259 0.000 2.888 326 C HA 0.956 5.417 4.460 0.001 0.000 0.308 326 C C -1.007 174.142 174.990 0.266 0.000 1.213 326 C CA -0.614 58.480 59.018 0.127 0.000 1.461 326 C CB 1.125 28.895 27.740 0.051 0.000 1.934 326 C HN 0.967 nan 8.230 nan 0.000 0.474 327 S N 0.561 116.326 115.700 0.108 0.000 2.599 327 S HA 0.920 5.391 4.470 0.001 0.000 0.287 327 S C -0.526 173.945 174.600 -0.216 0.000 1.105 327 S CA -0.424 57.774 58.200 -0.003 0.000 0.899 327 S CB 2.032 65.272 63.200 0.066 0.000 1.100 327 S HN 1.162 nan 8.310 nan 0.000 0.482 328 T N 0.461 114.779 114.554 -0.394 0.000 2.816 328 T HA 0.467 4.817 4.350 0.001 0.000 0.299 328 T C -1.984 172.365 174.700 -0.586 0.000 1.230 328 T CA -0.607 61.108 62.100 -0.642 0.000 1.007 328 T CB 1.757 70.144 68.868 -0.802 0.000 1.289 328 T HN 0.678 nan 8.240 nan 0.000 0.508 329 E N 2.373 122.290 120.200 -0.472 0.000 2.166 329 E HA 0.529 4.879 4.350 0.001 0.000 0.275 329 E C -0.853 175.567 176.600 -0.299 0.000 0.941 329 E CA -0.765 55.447 56.400 -0.314 0.000 0.784 329 E CB 0.677 30.298 29.700 -0.132 0.000 1.115 329 E HN 0.399 nan 8.360 nan 0.000 0.399 330 I N 2.935 123.230 120.570 -0.460 0.000 2.441 330 I HA 0.286 4.456 4.170 0.001 0.000 0.295 330 I C -0.486 175.382 176.117 -0.415 0.000 0.994 330 I CA -0.697 60.303 61.300 -0.501 0.000 1.144 330 I CB 1.491 38.957 38.000 -0.891 0.000 1.314 330 I HN 0.424 nan 8.210 nan 0.000 0.445 331 S N 4.833 120.394 115.700 -0.232 0.000 2.647 331 S HA 0.488 4.958 4.470 0.001 0.000 0.300 331 S C -0.277 174.211 174.600 -0.186 0.000 1.129 331 S CA -0.565 57.530 58.200 -0.175 0.000 1.029 331 S CB 2.123 65.240 63.200 -0.139 0.000 1.007 331 S HN 0.285 nan 8.310 nan 0.000 0.484 332 V N 3.287 123.099 119.914 -0.171 0.000 2.583 332 V HA 0.702 4.822 4.120 0.001 0.000 0.287 332 V C 0.966 176.682 176.094 -0.630 0.000 1.051 332 V CA 0.186 62.336 62.300 -0.250 0.000 1.010 332 V CB 1.109 32.834 31.823 -0.163 0.000 0.988 332 V HN 1.010 nan 8.190 nan 0.000 0.478 333 G N 2.041 110.366 108.800 -0.792 0.000 3.247 333 G HA2 0.337 4.297 3.960 0.001 0.000 0.226 333 G HA3 0.337 4.297 3.960 0.001 0.000 0.226 333 G C 0.083 174.615 174.900 -0.613 0.000 1.220 333 G CA -0.206 44.070 45.100 -1.373 0.000 0.875 333 G HN 0.488 nan 8.290 nan 0.000 0.606 334 D N 0.134 120.498 120.400 -0.060 0.000 2.221 334 D HA -0.080 4.560 4.640 0.001 0.000 0.204 334 D C 2.606 179.008 176.300 0.170 0.000 0.982 334 D CA 1.389 55.554 54.000 0.274 0.000 0.857 334 D CB -0.274 40.753 40.800 0.378 0.000 0.934 334 D HN 0.356 nan 8.370 nan 0.000 0.475 335 A N 0.237 123.104 122.820 0.079 0.000 1.908 335 A HA -0.254 4.067 4.320 0.001 0.000 0.218 335 A C 2.183 179.822 177.584 0.092 0.000 1.181 335 A CA 1.485 53.563 52.037 0.069 0.000 0.627 335 A CB -1.195 17.820 19.000 0.026 0.000 0.818 335 A HN 0.388 nan 8.150 nan 0.000 0.445 336 Y N 0.707 121.000 120.300 -0.012 0.000 2.114 336 Y HA -0.196 4.355 4.550 0.000 0.000 0.282 336 Y C 2.386 178.310 175.900 0.040 0.000 1.165 336 Y CA 1.859 59.967 58.100 0.013 0.000 1.148 336 Y CB -0.605 37.877 38.460 0.037 0.000 0.972 336 Y HN 0.247 nan 8.280 nan 0.000 0.504 337 G N -0.779 108.210 108.800 0.315 0.000 2.509 337 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 337 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 337 G C 1.313 176.267 174.900 0.090 0.000 1.124 337 G CA 0.767 46.004 45.100 0.227 0.000 0.776 337 G HN 0.537 nan 8.290 nan 0.000 0.547 338 E N -0.705 119.532 120.200 0.062 0.000 2.442 338 E HA 0.189 4.539 4.350 0.001 0.000 0.195 338 E C 0.354 176.938 176.600 -0.026 0.000 1.030 338 E CA -0.353 56.063 56.400 0.028 0.000 0.869 338 E CB 0.160 29.885 29.700 0.043 0.000 0.857 338 E HN 0.328 nan 8.360 nan 0.000 0.505 339 L N 2.057 123.230 121.223 -0.083 0.000 2.357 339 L HA 0.175 4.516 4.340 0.001 0.000 0.273 339 L C 0.069 176.864 176.870 -0.125 0.000 1.080 339 L CA -0.923 53.840 54.840 -0.128 0.000 0.803 339 L CB 0.738 42.669 42.059 -0.215 0.000 1.174 339 L HN 0.016 nan 8.230 nan 0.000 0.443 340 D N 0.266 120.613 120.400 -0.089 0.000 2.340 340 D HA 0.103 4.744 4.640 0.001 0.000 0.251 340 D C 0.587 176.838 176.300 -0.082 0.000 1.080 340 D CA -0.686 53.274 54.000 -0.066 0.000 0.971 340 D CB 0.793 41.574 40.800 -0.032 0.000 1.137 340 D HN 0.410 nan 8.370 nan 0.000 0.475 341 Q N -0.075 119.692 119.800 -0.055 0.000 2.077 341 Q HA -0.283 4.057 4.340 0.001 0.000 0.206 341 Q C 1.750 177.737 176.000 -0.022 0.000 0.989 341 Q CA 2.122 57.900 55.803 -0.041 0.000 0.853 341 Q CB -0.295 28.435 28.738 -0.013 0.000 0.907 341 Q HN 0.575 nan 8.270 nan 0.000 0.418 342 Q N -0.941 118.851 119.800 -0.014 0.000 2.119 342 Q HA -0.056 4.285 4.340 0.001 0.000 0.201 342 Q C 2.093 178.097 176.000 0.006 0.000 0.972 342 Q CA 2.006 57.809 55.803 0.001 0.000 0.847 342 Q CB -0.532 28.206 28.738 0.000 0.000 0.903 342 Q HN 0.428 nan 8.270 nan 0.000 0.433 343 T N 0.333 114.878 114.554 -0.015 0.000 2.737 343 T HA -0.091 4.259 4.350 0.001 0.000 0.265 343 T C 1.701 176.397 174.700 -0.006 0.000 1.038 343 T CA 1.168 63.257 62.100 -0.019 0.000 1.144 343 T CB -0.127 68.711 68.868 -0.051 0.000 0.866 343 T HN 0.226 nan 8.240 nan 0.000 0.434 344 R N 1.048 121.530 120.500 -0.030 0.000 2.083 344 R HA -0.118 4.222 4.340 0.001 0.000 0.237 344 R C 2.290 178.720 176.300 0.217 0.000 1.137 344 R CA 1.715 57.838 56.100 0.038 0.000 0.951 344 R CB -0.439 29.834 30.300 -0.045 0.000 0.851 344 R HN 0.354 nan 8.270 nan 0.000 0.434 345 D N 0.498 120.981 120.400 0.137 0.000 2.104 345 D HA -0.160 4.481 4.640 0.001 0.000 0.194 345 D C 1.862 178.260 176.300 0.164 0.000 0.994 345 D CA 1.666 55.754 54.000 0.147 0.000 0.830 345 D CB -0.422 40.415 40.800 0.062 0.000 0.959 345 D HN 0.254 nan 8.370 nan 0.000 0.452 346 A N 0.760 123.645 122.820 0.108 0.000 1.892 346 A HA -0.125 4.195 4.320 0.001 0.000 0.218 346 A C 2.422 180.085 177.584 0.132 0.000 1.188 346 A CA 2.527 54.621 52.037 0.095 0.000 0.631 346 A CB -1.266 17.768 19.000 0.056 0.000 0.822 346 A HN 0.328 nan 8.150 nan 0.000 0.447 347 G N -1.707 107.188 108.800 0.158 0.000 2.418 347 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 347 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 347 G C 1.369 176.406 174.900 0.229 0.000 1.158 347 G CA 1.068 46.306 45.100 0.229 0.000 0.771 347 G HN 0.419 nan 8.290 nan 0.000 0.545 348 F N 1.673 121.763 119.950 0.232 0.000 2.234 348 F HA 0.089 4.616 4.527 0.000 0.000 0.299 348 F C 2.963 178.785 175.800 0.037 0.000 1.087 348 F CA 0.906 58.958 58.000 0.086 0.000 1.340 348 F CB -0.116 38.905 39.000 0.035 0.000 1.031 348 F HN 0.234 nan 8.300 nan 0.000 0.500 349 A N -0.484 122.467 122.820 0.218 0.000 2.015 349 A HA -0.172 4.149 4.320 0.001 0.000 0.219 349 A C 2.129 179.773 177.584 0.100 0.000 1.163 349 A CA 1.609 53.727 52.037 0.134 0.000 0.646 349 A CB -0.501 18.560 19.000 0.102 0.000 0.806 349 A HN 0.271 nan 8.150 nan 0.000 0.448 350 R N -0.809 119.743 120.500 0.088 0.000 2.112 350 R HA 0.128 4.469 4.340 0.001 0.000 0.216 350 R C 1.775 178.100 176.300 0.042 0.000 1.080 350 R CA 0.957 57.093 56.100 0.060 0.000 0.996 350 R CB -0.803 29.534 30.300 0.061 0.000 0.902 350 R HN 0.358 nan 8.270 nan 0.000 0.449 351 L N 0.946 122.160 121.223 -0.014 0.000 1.989 351 L HA -0.102 4.238 4.340 0.001 0.000 0.211 351 L C 2.374 179.368 176.870 0.206 0.000 1.071 351 L CA 2.001 56.829 54.840 -0.020 0.000 0.749 351 L CB -0.560 41.269 42.059 -0.383 0.000 0.890 351 L HN 0.183 nan 8.230 nan 0.000 0.431 352 R N -0.941 119.664 120.500 0.175 0.000 2.096 352 R HA -0.235 4.106 4.340 0.001 0.000 0.240 352 R C 2.330 178.731 176.300 0.168 0.000 1.139 352 R CA 2.155 58.377 56.100 0.202 0.000 0.952 352 R CB -0.301 30.088 30.300 0.149 0.000 0.854 352 R HN 0.556 nan 8.270 nan 0.000 0.436 353 Q N -0.915 118.948 119.800 0.104 0.000 2.234 353 Q HA -0.161 4.179 4.340 0.001 0.000 0.206 353 Q C 1.938 177.944 176.000 0.010 0.000 0.980 353 Q CA 1.384 57.219 55.803 0.054 0.000 0.869 353 Q CB -0.019 28.740 28.738 0.035 0.000 0.912 353 Q HN 0.444 nan 8.270 nan 0.000 0.436 354 A N -0.111 122.713 122.820 0.007 0.000 1.929 354 A HA 0.003 4.324 4.320 0.001 0.000 0.216 354 A C 0.585 177.937 177.584 -0.387 0.000 1.176 354 A CA 0.920 52.831 52.037 -0.209 0.000 0.628 354 A CB 0.099 18.955 19.000 -0.240 0.000 0.816 354 A HN 0.186 nan 8.150 nan 0.000 0.444 355 F N 0.000 119.979 119.950 0.048 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 58.044 58.000 0.073 0.000 1.383 355 F CB 0.000 39.072 39.000 0.121 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574