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 2bjs_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.016 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 V N 1.768 121.692 119.914 0.017 0.000 2.513 4 V HA 0.684 4.805 4.120 0.001 0.000 0.299 4 V C 0.230 176.335 176.094 0.019 0.000 1.035 4 V CA -0.527 61.788 62.300 0.025 0.000 0.889 4 V CB 1.683 33.524 31.823 0.029 0.000 0.988 4 V HN 0.881 nan 8.190 nan 0.000 0.440 5 S N 3.141 118.854 115.700 0.021 0.000 2.585 5 S HA 0.216 4.687 4.470 0.001 0.000 0.273 5 S C 0.052 174.660 174.600 0.013 0.000 1.339 5 S CA -0.290 57.919 58.200 0.015 0.000 1.028 5 S CB 0.466 63.674 63.200 0.013 0.000 0.906 5 S HN 0.705 nan 8.310 nan 0.000 0.528 6 K N 1.692 122.098 120.400 0.009 0.000 2.234 6 K HA 0.459 4.780 4.320 0.001 0.000 0.282 6 K C -0.047 176.557 176.600 0.008 0.000 1.039 6 K CA -0.589 55.702 56.287 0.007 0.000 0.928 6 K CB 0.593 33.098 32.500 0.007 0.000 1.039 6 K HN 0.649 nan 8.250 nan 0.000 0.470 7 A N 3.908 126.729 122.820 0.002 0.000 2.445 7 A HA 0.032 4.353 4.320 0.001 0.000 0.242 7 A C 0.088 177.684 177.584 0.020 0.000 1.075 7 A CA -0.399 51.639 52.037 0.003 0.000 0.777 7 A CB 0.128 19.113 19.000 -0.026 0.000 1.013 7 A HN 0.881 nan 8.150 nan 0.000 0.493 8 N N 1.550 120.267 118.700 0.029 0.000 2.399 8 N HA 0.245 4.985 4.740 0.001 0.000 0.259 8 N C -1.187 174.364 175.510 0.068 0.000 1.160 8 N CA 0.220 53.295 53.050 0.043 0.000 0.946 8 N CB 0.410 38.916 38.487 0.032 0.000 1.156 8 N HN 0.259 nan 8.380 nan 0.000 0.489 9 V N 6.664 126.633 119.914 0.092 0.000 2.380 9 V HA 0.299 4.419 4.120 0.001 0.000 0.268 9 V C -2.009 174.197 176.094 0.187 0.000 1.008 9 V CA -1.302 61.080 62.300 0.136 0.000 0.823 9 V CB 1.291 33.177 31.823 0.105 0.000 1.053 9 V HN 0.566 nan 8.190 nan 0.000 0.446 10 P HA 0.268 nan 4.420 nan 0.000 0.272 10 P C -0.641 176.798 177.300 0.233 0.000 1.223 10 P CA -0.403 62.788 63.100 0.151 0.000 0.784 10 P CB 1.134 32.882 31.700 0.080 0.000 0.923 11 K N 2.270 122.786 120.400 0.194 0.000 2.262 11 K HA 0.432 4.753 4.320 0.001 0.000 0.282 11 K C -0.087 176.612 176.600 0.164 0.000 1.066 11 K CA -0.299 56.121 56.287 0.221 0.000 0.901 11 K CB 0.353 32.942 32.500 0.149 0.000 1.089 11 K HN 0.423 nan 8.250 nan 0.000 0.476 12 I N 2.403 123.091 120.570 0.197 0.000 2.362 12 I HA 0.052 4.223 4.170 0.001 0.000 0.289 12 I C -0.079 176.122 176.117 0.140 0.000 0.994 12 I CA -0.858 60.497 61.300 0.092 0.000 1.158 12 I CB 1.358 39.316 38.000 -0.069 0.000 1.315 12 I HN 0.525 nan 8.210 nan 0.000 0.451 13 D N 6.586 127.040 120.400 0.090 0.000 2.342 13 D HA 0.050 4.691 4.640 0.001 0.000 0.260 13 D C 0.893 177.257 176.300 0.107 0.000 1.278 13 D CA -0.141 53.920 54.000 0.102 0.000 0.910 13 D CB 1.330 42.170 40.800 0.068 0.000 1.079 13 D HN 0.390 nan 8.370 nan 0.000 0.496 14 V N 1.809 121.826 119.914 0.171 0.000 3.649 14 V HA -0.005 4.116 4.120 0.001 0.000 0.275 14 V C 1.901 178.131 176.094 0.227 0.000 1.281 14 V CA 0.753 63.155 62.300 0.171 0.000 1.143 14 V CB -0.670 31.286 31.823 0.221 0.000 0.892 14 V HN 0.485 nan 8.190 nan 0.000 0.441 15 S N 1.465 117.308 115.700 0.239 0.000 2.400 15 S HA -0.068 4.403 4.470 0.001 0.000 0.232 15 S C 0.003 174.765 174.600 0.270 0.000 1.025 15 S CA 1.603 59.986 58.200 0.305 0.000 0.993 15 S CB -1.961 61.330 63.200 0.152 0.000 0.808 15 S HN 0.584 nan 8.310 nan 0.000 0.478 16 P HA 0.026 nan 4.420 nan 0.000 0.219 16 P C 1.226 178.579 177.300 0.089 0.000 1.146 16 P CA 0.756 63.919 63.100 0.105 0.000 0.808 16 P CB -0.243 31.492 31.700 0.057 0.000 0.779 17 L N -2.961 118.289 121.223 0.044 0.000 2.456 17 L HA -0.063 4.278 4.340 0.001 0.000 0.224 17 L C 1.536 178.309 176.870 -0.161 0.000 1.148 17 L CA 0.896 55.683 54.840 -0.088 0.000 0.825 17 L CB -0.702 41.245 42.059 -0.186 0.000 0.937 17 L HN -0.046 nan 8.230 nan 0.000 0.450 18 F N -0.497 119.487 119.950 0.056 0.000 2.789 18 F HA 0.188 4.718 4.527 0.004 0.000 0.300 18 F C 1.596 177.424 175.800 0.047 0.000 1.132 18 F CA 0.079 58.113 58.000 0.056 0.000 1.404 18 F CB -0.048 38.986 39.000 0.057 0.000 1.114 18 F HN -0.039 nan 8.300 nan 0.000 0.584 19 G N -1.032 107.874 108.800 0.176 0.000 3.212 19 G HA2 0.275 4.236 3.960 0.001 0.000 0.188 19 G HA3 0.275 4.236 3.960 0.001 0.000 0.188 19 G C -0.508 174.437 174.900 0.074 0.000 1.254 19 G CA -0.329 44.841 45.100 0.117 0.000 0.957 19 G HN -0.052 nan 8.290 nan 0.000 0.596 20 D N -0.200 120.235 120.400 0.058 0.000 2.563 20 D HA 0.133 4.774 4.640 0.001 0.000 0.237 20 D C -0.662 175.658 176.300 0.033 0.000 1.282 20 D CA -0.105 53.920 54.000 0.042 0.000 0.816 20 D CB 1.119 41.941 40.800 0.038 0.000 1.066 20 D HN 0.234 nan 8.370 nan 0.000 0.501 21 D N 1.717 122.138 120.400 0.034 0.000 2.441 21 D HA 0.045 4.686 4.640 0.001 0.000 0.221 21 D C 1.329 177.641 176.300 0.021 0.000 1.156 21 D CA -0.132 53.884 54.000 0.026 0.000 0.896 21 D CB 0.971 41.788 40.800 0.027 0.000 1.028 21 D HN -0.197 nan 8.370 nan 0.000 0.509 22 Q N 2.623 122.433 119.800 0.016 0.000 2.119 22 Q HA -0.100 4.241 4.340 0.001 0.000 0.201 22 Q C 1.814 177.819 176.000 0.008 0.000 0.972 22 Q CA 1.235 57.045 55.803 0.012 0.000 0.847 22 Q CB -0.425 28.319 28.738 0.010 0.000 0.903 22 Q HN 0.624 nan 8.270 nan 0.000 0.433 23 A N 1.281 124.105 122.820 0.007 0.000 1.933 23 A HA -0.052 4.269 4.320 0.001 0.000 0.218 23 A C 2.363 179.949 177.584 0.003 0.000 1.175 23 A CA 1.851 53.890 52.037 0.003 0.000 0.628 23 A CB -0.653 18.349 19.000 0.003 0.000 0.814 23 A HN 0.359 nan 8.150 nan 0.000 0.444 24 A N -0.096 122.729 122.820 0.008 0.000 1.902 24 A HA -0.164 4.157 4.320 0.001 0.000 0.217 24 A C 2.106 179.692 177.584 0.004 0.000 1.181 24 A CA 1.793 53.835 52.037 0.008 0.000 0.623 24 A CB -0.425 18.586 19.000 0.018 0.000 0.818 24 A HN 0.545 nan 8.150 nan 0.000 0.443 25 K N -0.954 119.450 120.400 0.007 0.000 2.057 25 K HA -0.096 4.225 4.320 0.001 0.000 0.207 25 K C 2.045 178.639 176.600 -0.011 0.000 1.049 25 K CA 1.462 57.749 56.287 -0.000 0.000 0.931 25 K CB -0.270 32.233 32.500 0.006 0.000 0.714 25 K HN 0.364 nan 8.250 nan 0.000 0.440 26 M N 0.597 120.193 119.600 -0.007 0.000 2.159 26 M HA -0.142 4.338 4.480 0.001 0.000 0.263 26 M C 1.922 178.209 176.300 -0.021 0.000 1.063 26 M CA 1.592 56.886 55.300 -0.011 0.000 1.110 26 M CB -0.794 31.803 32.600 -0.006 0.000 1.374 26 M HN 0.124 nan 8.290 nan 0.000 0.411 27 R N -0.562 119.927 120.500 -0.019 0.000 2.115 27 R HA -0.058 4.282 4.340 0.001 0.000 0.230 27 R C 2.242 178.512 176.300 -0.049 0.000 1.111 27 R CA 0.944 57.028 56.100 -0.028 0.000 0.976 27 R CB -0.405 29.884 30.300 -0.018 0.000 0.870 27 R HN 0.216 nan 8.270 nan 0.000 0.445 28 V N 1.004 120.886 119.914 -0.052 0.000 2.307 28 V HA -0.222 3.899 4.120 0.001 0.000 0.245 28 V C 2.472 178.481 176.094 -0.142 0.000 1.045 28 V CA 1.938 64.184 62.300 -0.091 0.000 1.024 28 V CB -0.717 31.067 31.823 -0.066 0.000 0.651 28 V HN 0.376 nan 8.190 nan 0.000 0.449 29 A N -0.568 122.193 122.820 -0.098 0.000 1.940 29 A HA -0.304 4.016 4.320 0.001 0.000 0.219 29 A C 2.264 179.789 177.584 -0.098 0.000 1.176 29 A CA 2.079 54.058 52.037 -0.097 0.000 0.631 29 A CB -0.573 18.411 19.000 -0.026 0.000 0.814 29 A HN 0.519 nan 8.150 nan 0.000 0.446 30 Q N -0.161 119.596 119.800 -0.072 0.000 2.084 30 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 30 Q C 2.087 178.019 176.000 -0.113 0.000 0.978 30 Q CA 2.160 57.928 55.803 -0.059 0.000 0.844 30 Q CB -0.294 28.422 28.738 -0.037 0.000 0.898 30 Q HN 0.829 nan 8.270 nan 0.000 0.426 31 Q N -0.171 119.534 119.800 -0.159 0.000 2.119 31 Q HA -0.081 4.260 4.340 0.001 0.000 0.201 31 Q C 2.291 178.073 176.000 -0.364 0.000 0.972 31 Q CA 1.279 56.951 55.803 -0.218 0.000 0.847 31 Q CB -0.039 28.573 28.738 -0.209 0.000 0.903 31 Q HN 0.413 nan 8.270 nan 0.000 0.433 32 I N 0.833 121.116 120.570 -0.478 0.000 2.179 32 I HA -0.286 3.884 4.170 0.001 0.000 0.242 32 I C 2.066 177.898 176.117 -0.474 0.000 1.088 32 I CA 1.448 62.336 61.300 -0.686 0.000 1.357 32 I CB -0.281 37.259 38.000 -0.766 0.000 1.051 32 I HN 0.234 nan 8.210 nan 0.000 0.409 33 D N 0.972 121.216 120.400 -0.260 0.000 2.104 33 D HA -0.210 4.431 4.640 0.001 0.000 0.194 33 D C 2.174 178.365 176.300 -0.181 0.000 0.994 33 D CA 1.719 55.645 54.000 -0.122 0.000 0.830 33 D CB 0.043 40.898 40.800 0.092 0.000 0.959 33 D HN 0.304 nan 8.370 nan 0.000 0.452 34 A N 0.357 123.089 122.820 -0.146 0.000 1.902 34 A HA 0.020 4.341 4.320 0.001 0.000 0.217 34 A C 2.376 179.877 177.584 -0.138 0.000 1.181 34 A CA 2.260 54.229 52.037 -0.113 0.000 0.623 34 A CB -1.121 17.828 19.000 -0.085 0.000 0.818 34 A HN 0.354 nan 8.150 nan 0.000 0.443 35 A N -0.746 121.968 122.820 -0.176 0.000 1.930 35 A HA -0.017 4.303 4.320 0.001 0.000 0.217 35 A C 2.385 179.888 177.584 -0.135 0.000 1.175 35 A CA 1.911 53.882 52.037 -0.108 0.000 0.627 35 A CB -0.702 18.257 19.000 -0.069 0.000 0.815 35 A HN 0.444 nan 8.150 nan 0.000 0.443 36 S N -0.501 115.023 115.700 -0.293 0.000 2.428 36 S HA -0.075 4.396 4.470 0.001 0.000 0.230 36 S C 1.893 176.285 174.600 -0.346 0.000 1.014 36 S CA 1.143 59.080 58.200 -0.438 0.000 0.957 36 S CB -0.184 62.361 63.200 -1.091 0.000 0.784 36 S HN 0.624 nan 8.310 nan 0.000 0.499 37 R N 0.439 120.775 120.500 -0.274 0.000 2.276 37 R HA 0.150 4.491 4.340 0.001 0.000 0.196 37 R C 1.266 177.503 176.300 -0.105 0.000 0.961 37 R CA 0.609 56.600 56.100 -0.182 0.000 1.024 37 R CB 0.071 30.272 30.300 -0.164 0.000 0.940 37 R HN 0.296 nan 8.270 nan 0.000 0.480 38 D N -0.495 119.854 120.400 -0.085 0.000 2.825 38 D HA -0.046 4.595 4.640 0.001 0.000 0.249 38 D C 1.614 177.904 176.300 -0.017 0.000 1.286 38 D CA 1.317 55.294 54.000 -0.038 0.000 1.168 38 D CB -0.150 40.635 40.800 -0.024 0.000 0.926 38 D HN -0.038 nan 8.370 nan 0.000 0.216 39 T N -3.137 111.430 114.554 0.021 0.000 3.043 39 T HA 0.293 4.643 4.350 0.001 0.000 0.263 39 T C 1.556 176.312 174.700 0.094 0.000 1.094 39 T CA 1.100 63.243 62.100 0.072 0.000 1.127 39 T CB 0.114 69.055 68.868 0.122 0.000 0.905 39 T HN 0.602 nan 8.240 nan 0.000 0.490 40 G N 0.395 109.201 108.800 0.010 0.000 2.176 40 G HA2 -0.132 3.829 3.960 0.001 0.000 0.232 40 G HA3 -0.132 3.829 3.960 0.001 0.000 0.232 40 G C -0.150 174.591 174.900 -0.265 0.000 0.986 40 G CA -0.198 44.822 45.100 -0.134 0.000 0.643 40 G HN 0.549 nan 8.290 nan 0.000 0.522 41 F N 0.147 120.072 119.950 -0.042 0.000 2.546 41 F HA 0.809 5.337 4.527 0.001 0.000 0.320 41 F C 0.172 175.990 175.800 0.030 0.000 1.076 41 F CA -1.063 56.880 58.000 -0.096 0.000 0.928 41 F CB 1.822 40.720 39.000 -0.170 0.000 1.189 41 F HN 0.236 nan 8.300 nan 0.000 0.465 42 F N -0.040 119.914 119.950 0.007 0.000 2.662 42 F HA 0.653 5.181 4.527 0.001 0.000 0.312 42 F C -2.235 173.515 175.800 -0.082 0.000 1.113 42 F CA -1.731 56.260 58.000 -0.015 0.000 0.951 42 F CB 0.962 39.951 39.000 -0.017 0.000 1.344 42 F HN 0.265 nan 8.300 nan 0.000 0.462 43 Y N 1.949 122.404 120.300 0.258 0.000 2.326 43 Y HA 0.643 5.194 4.550 0.002 0.000 0.337 43 Y C 0.404 176.513 175.900 0.348 0.000 1.023 43 Y CA -0.702 57.507 58.100 0.182 0.000 1.143 43 Y CB 1.557 40.103 38.460 0.144 0.000 1.183 43 Y HN 0.945 nan 8.280 nan 0.000 0.485 44 A N 4.369 127.459 122.820 0.450 0.000 2.354 44 A HA 0.578 4.899 4.320 0.001 0.000 0.281 44 A C -0.296 177.602 177.584 0.522 0.000 1.174 44 A CA -0.401 51.931 52.037 0.492 0.000 0.828 44 A CB -0.448 18.799 19.000 0.411 0.000 1.099 44 A HN 0.678 nan 8.150 nan 0.000 0.516 45 V N 0.816 120.969 119.914 0.399 0.000 3.019 45 V HA 0.632 4.752 4.120 0.001 0.000 0.317 45 V C 0.165 176.358 176.094 0.165 0.000 1.094 45 V CA -0.976 61.495 62.300 0.285 0.000 1.000 45 V CB 1.516 33.444 31.823 0.174 0.000 1.060 45 V HN 0.933 nan 8.190 nan 0.000 0.443 46 N N 1.041 119.724 118.700 -0.028 0.000 2.754 46 N HA -0.228 4.513 4.740 0.001 0.000 0.248 46 N C 0.553 176.059 175.510 -0.006 0.000 1.093 46 N CA 1.451 54.465 53.050 -0.061 0.000 0.699 46 N CB -1.566 36.934 38.487 0.021 0.000 1.016 46 N HN 1.250 nan 8.380 nan 0.000 0.552 47 H N -2.522 116.662 119.070 0.190 0.000 2.551 47 H HA 0.368 4.924 4.556 0.001 0.000 0.266 47 H C 1.730 177.108 175.328 0.084 0.000 0.964 47 H CA 1.181 57.365 56.048 0.227 0.000 1.180 47 H CB -0.013 29.931 29.762 0.303 0.000 1.408 47 H HN 0.346 nan 8.280 nan 0.000 0.563 48 G N 0.440 109.226 108.800 -0.022 0.000 2.199 48 G HA2 -0.286 3.675 3.960 0.001 0.000 0.254 48 G HA3 -0.286 3.675 3.960 0.001 0.000 0.254 48 G C 0.163 175.161 174.900 0.164 0.000 0.982 48 G CA 0.275 45.370 45.100 -0.009 0.000 0.632 48 G HN 0.441 nan 8.290 nan 0.000 0.529 49 I N 1.022 121.885 120.570 0.489 0.000 2.396 49 I HA 0.213 4.384 4.170 0.001 0.000 0.292 49 I C 0.331 176.664 176.117 0.360 0.000 0.999 49 I CA -0.844 60.696 61.300 0.400 0.000 1.310 49 I CB 1.264 39.526 38.000 0.437 0.000 1.404 49 I HN 0.043 nan 8.210 nan 0.000 0.496 50 N N 5.795 124.639 118.700 0.240 0.000 2.605 50 N HA 0.035 4.775 4.740 0.001 0.000 0.258 50 N C 0.793 176.383 175.510 0.134 0.000 1.156 50 N CA -0.185 52.968 53.050 0.172 0.000 1.008 50 N CB 0.742 39.312 38.487 0.139 0.000 1.354 50 N HN 0.535 nan 8.380 nan 0.000 0.509 51 V N 0.884 120.860 119.914 0.103 0.000 2.667 51 V HA -0.087 4.034 4.120 0.001 0.000 0.252 51 V C 2.123 178.086 176.094 -0.219 0.000 1.065 51 V CA 0.996 63.210 62.300 -0.143 0.000 1.083 51 V CB -0.464 31.250 31.823 -0.182 0.000 0.692 51 V HN 0.475 nan 8.190 nan 0.000 0.468 52 Q N 1.512 121.281 119.800 -0.052 0.000 2.119 52 Q HA -0.225 4.116 4.340 0.001 0.000 0.201 52 Q C 2.462 178.419 176.000 -0.071 0.000 0.972 52 Q CA 2.317 58.096 55.803 -0.040 0.000 0.847 52 Q CB -0.218 28.525 28.738 0.008 0.000 0.903 52 Q HN 0.749 nan 8.270 nan 0.000 0.433 53 R N -0.129 120.344 120.500 -0.044 0.000 2.073 53 R HA -0.112 4.229 4.340 0.001 0.000 0.229 53 R C 2.525 178.727 176.300 -0.163 0.000 1.120 53 R CA 0.993 57.049 56.100 -0.074 0.000 0.967 53 R CB -0.318 29.993 30.300 0.018 0.000 0.862 53 R HN 0.270 nan 8.270 nan 0.000 0.436 54 L N 0.503 121.684 121.223 -0.070 0.000 1.990 54 L HA -0.209 4.132 4.340 0.001 0.000 0.213 54 L C 2.279 179.011 176.870 -0.229 0.000 1.072 54 L CA 2.443 57.216 54.840 -0.112 0.000 0.755 54 L CB -0.990 40.883 42.059 -0.310 0.000 0.889 54 L HN 0.194 nan 8.230 nan 0.000 0.432 55 S N -1.459 114.076 115.700 -0.274 0.000 2.368 55 S HA -0.283 4.188 4.470 0.001 0.000 0.225 55 S C 2.042 176.603 174.600 -0.066 0.000 1.030 55 S CA 1.513 59.634 58.200 -0.132 0.000 0.999 55 S CB -0.397 62.763 63.200 -0.067 0.000 0.844 55 S HN 0.689 nan 8.310 nan 0.000 0.459 56 Q N 1.208 120.947 119.800 -0.101 0.000 2.050 56 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 56 Q C 2.056 177.982 176.000 -0.125 0.000 0.980 56 Q CA 1.753 57.502 55.803 -0.090 0.000 0.840 56 Q CB -0.247 28.433 28.738 -0.097 0.000 0.898 56 Q HN 0.308 nan 8.270 nan 0.000 0.424 57 K N -0.588 119.652 120.400 -0.266 0.000 2.057 57 K HA -0.046 4.274 4.320 0.001 0.000 0.206 57 K C 2.181 178.741 176.600 -0.066 0.000 1.050 57 K CA 1.653 57.757 56.287 -0.305 0.000 0.935 57 K CB -0.721 31.224 32.500 -0.925 0.000 0.715 57 K HN 0.292 nan 8.250 nan 0.000 0.439 58 T N 1.591 116.124 114.554 -0.036 0.000 2.746 58 T HA -0.140 4.210 4.350 0.001 0.000 0.267 58 T C 1.935 176.648 174.700 0.021 0.000 1.039 58 T CA 1.504 63.626 62.100 0.036 0.000 1.142 58 T CB -0.029 68.865 68.868 0.045 0.000 0.866 58 T HN 0.304 nan 8.240 nan 0.000 0.444 59 K N 1.078 121.516 120.400 0.063 0.000 2.032 59 K HA -0.169 4.151 4.320 0.001 0.000 0.209 59 K C 2.199 178.840 176.600 0.068 0.000 1.048 59 K CA 1.599 57.949 56.287 0.105 0.000 0.927 59 K CB -0.082 32.465 32.500 0.079 0.000 0.712 59 K HN 0.396 nan 8.250 nan 0.000 0.441 60 E N -0.282 119.940 120.200 0.036 0.000 2.085 60 E HA -0.219 4.132 4.350 0.001 0.000 0.194 60 E C 1.839 178.472 176.600 0.056 0.000 0.994 60 E CA 1.490 57.909 56.400 0.032 0.000 0.801 60 E CB -0.242 29.470 29.700 0.020 0.000 0.743 60 E HN 0.332 nan 8.360 nan 0.000 0.453 61 F N 1.128 120.993 119.950 -0.141 0.000 2.051 61 F HA -0.195 4.332 4.527 0.000 0.000 0.296 61 F C 2.065 177.783 175.800 -0.138 0.000 1.122 61 F CA 2.039 59.855 58.000 -0.306 0.000 1.201 61 F CB -0.575 37.968 39.000 -0.762 0.000 0.978 61 F HN 0.033 nan 8.300 nan 0.000 0.472 62 H N -1.047 117.889 119.070 -0.222 0.000 2.387 62 H HA -0.171 4.386 4.556 0.002 0.000 0.299 62 H C 1.963 177.166 175.328 -0.207 0.000 1.099 62 H CA 1.494 57.384 56.048 -0.263 0.000 1.315 62 H CB -0.008 29.747 29.762 -0.013 0.000 1.380 62 H HN 0.214 nan 8.280 nan 0.000 0.513 63 M N -0.030 119.578 119.600 0.014 0.000 2.506 63 M HA -0.012 4.469 4.480 0.001 0.000 0.260 63 M C 2.037 178.304 176.300 -0.056 0.000 1.104 63 M CA 0.739 56.031 55.300 -0.012 0.000 1.112 63 M CB -0.240 32.368 32.600 0.015 0.000 1.401 63 M HN 0.252 nan 8.290 nan 0.000 0.473 64 S N -0.962 114.692 115.700 -0.076 0.000 2.505 64 S HA 0.221 4.692 4.470 0.001 0.000 0.216 64 S C 0.814 175.371 174.600 -0.072 0.000 1.018 64 S CA -0.503 57.653 58.200 -0.074 0.000 0.911 64 S CB 0.105 63.257 63.200 -0.081 0.000 0.818 64 S HN 0.399 nan 8.310 nan 0.000 0.497 65 I N 3.961 124.445 120.570 -0.145 0.000 2.692 65 I HA 0.175 4.346 4.170 0.001 0.000 0.284 65 I C 0.395 176.381 176.117 -0.219 0.000 1.159 65 I CA 0.200 61.372 61.300 -0.214 0.000 1.423 65 I CB 1.093 38.713 38.000 -0.633 0.000 1.380 65 I HN 0.420 nan 8.210 nan 0.000 0.580 66 T N 3.639 118.091 114.554 -0.171 0.000 2.952 66 T HA 0.475 4.826 4.350 0.001 0.000 0.286 66 T C -1.954 172.625 174.700 -0.201 0.000 1.024 66 T CA -1.699 60.312 62.100 -0.147 0.000 1.029 66 T CB 1.429 70.252 68.868 -0.074 0.000 1.094 66 T HN 0.355 nan 8.240 nan 0.000 0.515 67 P HA -0.111 nan 4.420 nan 0.000 0.216 67 P C 1.408 178.627 177.300 -0.135 0.000 1.150 67 P CA 1.053 64.025 63.100 -0.213 0.000 0.843 67 P CB 0.115 31.756 31.700 -0.098 0.000 0.787 68 E N 0.303 120.510 120.200 0.012 0.000 2.051 68 E HA -0.231 4.120 4.350 0.001 0.000 0.192 68 E C 1.784 178.434 176.600 0.083 0.000 0.991 68 E CA 1.209 57.682 56.400 0.122 0.000 0.799 68 E CB -0.242 29.509 29.700 0.084 0.000 0.748 68 E HN 0.287 nan 8.360 nan 0.000 0.449 69 E N 0.310 120.499 120.200 -0.017 0.000 2.106 69 E HA -0.169 4.182 4.350 0.001 0.000 0.192 69 E C 2.131 178.668 176.600 -0.105 0.000 0.984 69 E CA 1.012 57.396 56.400 -0.028 0.000 0.806 69 E CB 0.053 29.718 29.700 -0.058 0.000 0.750 69 E HN 0.212 nan 8.360 nan 0.000 0.458 70 K N 0.115 120.328 120.400 -0.311 0.000 2.057 70 K HA -0.156 4.165 4.320 0.001 0.000 0.207 70 K C 1.857 178.354 176.600 -0.173 0.000 1.049 70 K CA 1.432 57.423 56.287 -0.493 0.000 0.931 70 K CB -0.206 31.817 32.500 -0.795 0.000 0.714 70 K HN 0.230 nan 8.250 nan 0.000 0.440 71 W N 1.879 123.162 121.300 -0.028 0.000 2.358 71 W HA -0.177 4.484 4.660 0.002 0.000 0.303 71 W C 1.732 178.327 176.519 0.126 0.000 1.208 71 W CA 0.344 57.712 57.345 0.038 0.000 1.274 71 W CB -0.154 29.311 29.460 0.010 0.000 1.138 71 W HN 0.089 nan 8.180 nan 0.000 0.515 72 D N -0.061 120.550 120.400 0.351 0.000 2.264 72 D HA -0.098 4.543 4.640 0.001 0.000 0.208 72 D C 1.873 178.388 176.300 0.359 0.000 0.966 72 D CA 1.189 55.392 54.000 0.339 0.000 0.864 72 D CB -0.370 40.560 40.800 0.217 0.000 0.933 72 D HN 0.227 nan 8.370 nan 0.000 0.499 73 L N -0.120 121.283 121.223 0.301 0.000 2.640 73 L HA 0.299 4.640 4.340 0.001 0.000 0.230 73 L C 0.866 177.959 176.870 0.370 0.000 1.123 73 L CA -0.362 54.656 54.840 0.296 0.000 0.900 73 L CB 0.141 42.400 42.059 0.334 0.000 1.146 73 L HN -0.153 nan 8.230 nan 0.000 0.484 74 A N 1.579 124.666 122.820 0.445 0.000 2.498 74 A HA 0.288 4.609 4.320 0.001 0.000 0.239 74 A C 0.523 178.346 177.584 0.398 0.000 1.068 74 A CA -0.381 51.904 52.037 0.412 0.000 0.766 74 A CB -0.089 19.156 19.000 0.409 0.000 1.003 74 A HN 0.331 nan 8.150 nan 0.000 0.497 75 I N 0.083 120.789 120.570 0.228 0.000 3.194 75 I HA 0.216 4.387 4.170 0.001 0.000 0.283 75 I C 1.566 177.762 176.117 0.132 0.000 1.199 75 I CA -0.262 61.095 61.300 0.095 0.000 1.328 75 I CB 0.514 38.389 38.000 -0.208 0.000 1.404 75 I HN 0.918 nan 8.210 nan 0.000 0.618 76 R N 2.802 123.339 120.500 0.062 0.000 2.193 76 R HA -0.079 4.262 4.340 0.001 0.000 0.229 76 R C 1.721 178.000 176.300 -0.036 0.000 1.110 76 R CA 1.320 57.443 56.100 0.038 0.000 0.988 76 R CB -0.744 29.570 30.300 0.023 0.000 0.871 76 R HN 0.822 nan 8.270 nan 0.000 0.458 77 A N 0.568 123.310 122.820 -0.129 0.000 2.019 77 A HA -0.121 4.200 4.320 0.001 0.000 0.219 77 A C 1.080 178.424 177.584 -0.399 0.000 1.164 77 A CA 0.938 52.793 52.037 -0.304 0.000 0.644 77 A CB -0.423 18.285 19.000 -0.487 0.000 0.805 77 A HN 0.540 nan 8.150 nan 0.000 0.449 78 Y N -2.033 118.293 120.300 0.043 0.000 2.462 78 Y HA 0.273 4.824 4.550 0.002 0.000 0.253 78 Y C 0.645 176.670 175.900 0.209 0.000 1.095 78 Y CA -0.011 58.183 58.100 0.157 0.000 1.283 78 Y CB 0.576 39.137 38.460 0.168 0.000 1.138 78 Y HN 0.314 nan 8.280 nan 0.000 0.522 79 N N 0.403 119.223 118.700 0.201 0.000 2.558 79 N HA 0.135 4.876 4.740 0.001 0.000 0.285 79 N C -0.079 175.398 175.510 -0.057 0.000 1.112 79 N CA -0.168 52.906 53.050 0.039 0.000 0.857 79 N CB 1.134 39.592 38.487 -0.048 0.000 1.376 79 N HN 0.021 nan 8.380 nan 0.000 0.526 80 K N 1.385 121.745 120.400 -0.067 0.000 2.280 80 K HA -0.061 4.260 4.320 0.001 0.000 0.202 80 K C 0.567 177.137 176.600 -0.050 0.000 1.047 80 K CA 1.031 57.288 56.287 -0.050 0.000 0.942 80 K CB 0.387 32.856 32.500 -0.051 0.000 0.739 80 K HN 0.616 nan 8.250 nan 0.000 0.457 81 E N -0.044 120.086 120.200 -0.117 0.000 2.418 81 E HA -0.109 4.242 4.350 0.001 0.000 0.197 81 E C 0.072 176.740 176.600 0.114 0.000 1.026 81 E CA 0.633 57.000 56.400 -0.054 0.000 0.862 81 E CB -0.009 29.620 29.700 -0.118 0.000 0.799 81 E HN 0.518 nan 8.360 nan 0.000 0.518 82 H N 0.585 119.681 119.070 0.044 0.000 2.452 82 H HA 0.165 4.722 4.556 0.001 0.000 0.240 82 H C 0.811 176.156 175.328 0.029 0.000 1.498 82 H CA -0.658 55.419 56.048 0.047 0.000 1.142 82 H CB 0.483 30.290 29.762 0.074 0.000 1.599 82 H HN -0.018 nan 8.280 nan 0.000 0.527 83 Q N 0.419 120.293 119.800 0.124 0.000 2.364 83 Q HA -0.106 4.235 4.340 0.001 0.000 0.207 83 Q C 0.741 176.770 176.000 0.049 0.000 0.970 83 Q CA 0.928 56.770 55.803 0.064 0.000 0.888 83 Q CB 0.240 29.001 28.738 0.039 0.000 0.951 83 Q HN 0.647 nan 8.270 nan 0.000 0.469 84 D N 0.398 120.830 120.400 0.054 0.000 2.347 84 D HA -0.030 4.611 4.640 0.001 0.000 0.213 84 D C 0.056 176.372 176.300 0.027 0.000 0.985 84 D CA 0.412 54.430 54.000 0.030 0.000 0.879 84 D CB 0.211 41.024 40.800 0.023 0.000 0.919 84 D HN 0.284 nan 8.370 nan 0.000 0.526 85 Q N 0.777 120.603 119.800 0.043 0.000 2.490 85 Q HA 0.213 4.554 4.340 0.001 0.000 0.226 85 Q C 0.688 176.698 176.000 0.017 0.000 1.132 85 Q CA -0.260 55.563 55.803 0.033 0.000 0.928 85 Q CB 1.666 30.435 28.738 0.052 0.000 1.299 85 Q HN -0.029 nan 8.270 nan 0.000 0.528 86 V N 1.864 121.782 119.914 0.006 0.000 2.581 86 V HA -0.052 4.069 4.120 0.001 0.000 0.240 86 V C 1.775 177.868 176.094 -0.003 0.000 1.054 86 V CA 1.158 63.451 62.300 -0.012 0.000 1.076 86 V CB 0.055 31.875 31.823 -0.004 0.000 0.748 86 V HN 0.580 nan 8.190 nan 0.000 0.474 87 R N 0.364 120.888 120.500 0.039 0.000 2.087 87 R HA 0.409 4.750 4.340 0.001 0.000 0.213 87 R C 1.008 177.393 176.300 0.141 0.000 1.137 87 R CA 0.757 56.920 56.100 0.105 0.000 1.022 87 R CB -0.048 30.293 30.300 0.069 0.000 0.920 87 R HN 0.402 nan 8.270 nan 0.000 0.451 88 A N 1.024 123.875 122.820 0.052 0.000 2.328 88 A HA 0.607 4.928 4.320 0.001 0.000 0.284 88 A C 0.238 177.814 177.584 -0.013 0.000 1.160 88 A CA 0.391 52.413 52.037 -0.025 0.000 0.818 88 A CB 0.674 19.633 19.000 -0.067 0.000 1.087 88 A HN 0.474 nan 8.150 nan 0.000 0.504 89 G N 0.157 108.914 108.800 -0.071 0.000 2.293 89 G HA2 0.165 4.126 3.960 0.001 0.000 0.282 89 G HA3 0.165 4.126 3.960 0.001 0.000 0.282 89 G C -1.131 173.967 174.900 0.329 0.000 1.299 89 G CA -0.616 44.549 45.100 0.108 0.000 1.018 89 G HN 1.035 nan 8.290 nan 0.000 0.478 90 Y N 0.312 120.839 120.300 0.379 0.000 2.308 90 Y HA 0.664 5.214 4.550 0.001 0.000 0.329 90 Y C -0.458 175.621 175.900 0.298 0.000 1.111 90 Y CA -0.136 58.211 58.100 0.412 0.000 1.179 90 Y CB 1.102 39.721 38.460 0.266 0.000 1.201 90 Y HN 0.444 nan 8.280 nan 0.000 0.483 91 Y N 5.935 126.104 120.300 -0.219 0.000 2.402 91 Y HA 0.341 4.892 4.550 0.002 0.000 0.332 91 Y C -0.853 174.803 175.900 -0.406 0.000 0.960 91 Y CA -1.255 56.740 58.100 -0.175 0.000 1.228 91 Y CB 0.365 38.801 38.460 -0.039 0.000 1.120 91 Y HN 0.415 nan 8.280 nan 0.000 0.491 92 L N 2.423 123.176 121.223 -0.783 0.000 2.436 92 L HA 0.344 4.684 4.340 0.001 0.000 0.265 92 L C 0.826 177.481 176.870 -0.359 0.000 1.168 92 L CA -0.033 54.484 54.840 -0.538 0.000 0.815 92 L CB 0.710 42.288 42.059 -0.800 0.000 1.109 92 L HN 0.677 nan 8.230 nan 0.000 0.462 93 S N 2.042 117.637 115.700 -0.176 0.000 2.624 93 S HA 0.610 5.081 4.470 0.001 0.000 0.263 93 S C -0.153 174.397 174.600 -0.084 0.000 1.287 93 S CA -0.542 57.598 58.200 -0.101 0.000 0.990 93 S CB 0.503 63.648 63.200 -0.093 0.000 0.950 93 S HN 0.404 nan 8.310 nan 0.000 0.561 94 I N 1.538 122.093 120.570 -0.025 0.000 2.563 94 I HA 0.319 4.490 4.170 0.001 0.000 0.276 94 I C -2.720 173.387 176.117 -0.016 0.000 1.074 94 I CA -2.248 59.057 61.300 0.008 0.000 1.124 94 I CB 1.635 39.676 38.000 0.067 0.000 1.225 94 I HN 0.398 nan 8.210 nan 0.000 0.482 95 P HA 0.062 nan 4.420 nan 0.000 0.264 95 P C 1.046 178.322 177.300 -0.039 0.000 1.183 95 P CA 0.952 64.021 63.100 -0.052 0.000 0.763 95 P CB 0.715 32.386 31.700 -0.048 0.000 0.807 96 G N 2.295 111.060 108.800 -0.058 0.000 2.225 96 G HA2 -0.255 3.705 3.960 0.001 0.000 0.254 96 G HA3 -0.255 3.705 3.960 0.001 0.000 0.254 96 G C 1.011 175.892 174.900 -0.032 0.000 0.988 96 G CA 0.324 45.397 45.100 -0.044 0.000 0.625 96 G HN 0.517 nan 8.290 nan 0.000 0.527 97 K N -0.760 119.625 120.400 -0.025 0.000 2.585 97 K HA 0.226 4.547 4.320 0.001 0.000 0.198 97 K C 0.651 177.257 176.600 0.009 0.000 1.403 97 K CA 0.589 56.874 56.287 -0.004 0.000 1.021 97 K CB 0.792 33.300 32.500 0.013 0.000 1.558 97 K HN 0.331 nan 8.250 nan 0.000 0.524 98 K N 0.958 121.363 120.400 0.008 0.000 2.579 98 K HA 0.472 4.793 4.320 0.001 0.000 0.250 98 K C 0.064 176.662 176.600 -0.002 0.000 0.952 98 K CA -0.077 56.229 56.287 0.032 0.000 0.857 98 K CB 1.712 34.249 32.500 0.062 0.000 1.123 98 K HN -0.005 nan 8.250 nan 0.000 0.433 99 A N 4.095 126.925 122.820 0.016 0.000 1.903 99 A HA 0.044 4.365 4.320 0.001 0.000 0.213 99 A C 0.679 178.247 177.584 -0.028 0.000 1.185 99 A CA 0.435 52.450 52.037 -0.036 0.000 0.628 99 A CB 0.023 19.030 19.000 0.011 0.000 0.830 99 A HN 0.468 nan 8.150 nan 0.000 0.446 100 V N 1.511 121.413 119.914 -0.021 0.000 2.843 100 V HA 0.337 4.458 4.120 0.001 0.000 0.305 100 V C -0.108 175.887 176.094 -0.165 0.000 1.065 100 V CA 0.264 62.442 62.300 -0.203 0.000 1.116 100 V CB 0.885 32.516 31.823 -0.320 0.000 0.968 100 V HN 0.735 nan 8.190 nan 0.000 0.487 101 E N 4.424 124.487 120.200 -0.230 0.000 2.433 101 E HA 0.798 5.149 4.350 0.001 0.000 0.278 101 E C -1.350 175.089 176.600 -0.267 0.000 0.976 101 E CA -0.764 55.526 56.400 -0.184 0.000 0.793 101 E CB 2.286 31.940 29.700 -0.076 0.000 1.311 101 E HN 0.771 nan 8.360 nan 0.000 0.460 102 S N 0.515 115.999 115.700 -0.360 0.000 2.611 102 S HA 0.642 5.113 4.470 0.001 0.000 0.268 102 S C -1.627 172.724 174.600 -0.414 0.000 1.156 102 S CA -1.013 57.020 58.200 -0.280 0.000 0.817 102 S CB 1.216 64.261 63.200 -0.258 0.000 1.122 102 S HN 0.580 nan 8.310 nan 0.000 0.466 103 F N 1.272 121.108 119.950 -0.191 0.000 2.507 103 F HA 0.716 5.244 4.527 0.002 0.000 0.328 103 F C -0.480 175.370 175.800 0.084 0.000 1.136 103 F CA -0.826 57.172 58.000 -0.003 0.000 0.930 103 F CB 1.463 40.664 39.000 0.335 0.000 1.166 103 F HN 1.060 nan 8.300 nan 0.000 0.436 104 C N 8.093 127.088 119.300 -0.508 0.000 2.382 104 C HA 0.846 5.307 4.460 0.001 0.000 0.327 104 C C -1.244 173.431 174.990 -0.525 0.000 1.250 104 C CA -0.393 58.398 59.018 -0.378 0.000 1.707 104 C CB -0.265 27.360 27.740 -0.192 0.000 2.272 104 C HN 0.836 nan 8.230 nan 0.000 0.506 105 Y N 4.179 124.230 120.300 -0.415 0.000 2.553 105 Y HA 0.827 5.378 4.550 0.001 0.000 0.347 105 Y C -1.075 174.789 175.900 -0.061 0.000 1.019 105 Y CA -1.454 56.438 58.100 -0.347 0.000 1.032 105 Y CB 0.496 38.691 38.460 -0.442 0.000 1.284 105 Y HN 0.603 nan 8.280 nan 0.000 0.466 106 L N 1.134 122.379 121.223 0.036 0.000 2.491 106 L HA 0.434 4.775 4.340 0.001 0.000 0.264 106 L C 0.086 176.749 176.870 -0.344 0.000 1.053 106 L CA -1.559 53.266 54.840 -0.024 0.000 0.858 106 L CB 0.664 42.762 42.059 0.064 0.000 1.519 106 L HN 0.731 nan 8.230 nan 0.000 0.508 107 N N 1.291 119.598 118.700 -0.655 0.000 2.301 107 N HA -0.042 4.699 4.740 0.001 0.000 0.267 107 N C -1.970 173.100 175.510 -0.733 0.000 1.304 107 N CA -0.749 51.643 53.050 -1.097 0.000 0.851 107 N CB 1.071 38.728 38.487 -1.384 0.000 1.070 107 N HN 0.236 nan 8.380 nan 0.000 0.483 108 P HA -0.041 nan 4.420 nan 0.000 0.222 108 P C 0.444 177.749 177.300 0.008 0.000 1.147 108 P CA 0.873 63.882 63.100 -0.152 0.000 0.790 108 P CB 0.280 31.935 31.700 -0.075 0.000 0.780 109 N N -1.255 117.449 118.700 0.006 0.000 2.515 109 N HA -0.024 4.716 4.740 0.001 0.000 0.185 109 N C -0.041 175.631 175.510 0.270 0.000 1.109 109 N CA 0.529 53.664 53.050 0.143 0.000 0.903 109 N CB -0.324 38.276 38.487 0.189 0.000 0.969 109 N HN 0.122 nan 8.380 nan 0.000 0.450 110 F N 2.082 122.033 119.950 0.000 0.000 2.619 110 F HA 0.131 4.660 4.527 0.002 0.000 0.350 110 F C 1.341 177.160 175.800 0.031 0.000 1.259 110 F CA -1.012 56.931 58.000 -0.094 0.000 1.204 110 F CB -1.270 37.655 39.000 -0.125 0.000 1.556 110 F HN -0.209 nan 8.300 nan 0.000 0.650 111 T N -0.650 114.070 114.554 0.276 0.000 2.897 111 T HA 0.359 4.710 4.350 0.001 0.000 0.278 111 T C -1.742 173.055 174.700 0.163 0.000 0.981 111 T CA -2.040 60.176 62.100 0.195 0.000 0.973 111 T CB 1.722 70.691 68.868 0.168 0.000 1.092 111 T HN -0.002 nan 8.240 nan 0.000 0.543 112 P HA -0.084 nan 4.420 nan 0.000 0.218 112 P C 0.994 178.341 177.300 0.080 0.000 1.148 112 P CA 1.136 64.286 63.100 0.084 0.000 0.822 112 P CB -0.088 31.652 31.700 0.067 0.000 0.784 113 D N -3.199 117.255 120.400 0.089 0.000 2.340 113 D HA -0.110 4.531 4.640 0.001 0.000 0.220 113 D C 0.690 177.037 176.300 0.079 0.000 1.039 113 D CA 0.098 54.137 54.000 0.065 0.000 0.866 113 D CB -1.311 39.516 40.800 0.044 0.000 0.913 113 D HN 0.216 nan 8.370 nan 0.000 0.523 114 H N 1.437 120.525 119.070 0.031 0.000 2.928 114 H HA 0.052 4.609 4.556 0.001 0.000 0.338 114 H C -1.602 173.705 175.328 -0.035 0.000 1.047 114 H CA -0.984 55.082 56.048 0.031 0.000 1.435 114 H CB 1.623 31.441 29.762 0.093 0.000 1.428 114 H HN -0.155 nan 8.280 nan 0.000 0.590 115 P HA -0.119 nan 4.420 nan 0.000 0.218 115 P C 1.369 178.649 177.300 -0.032 0.000 1.148 115 P CA 1.107 64.154 63.100 -0.088 0.000 0.822 115 P CB 0.354 31.963 31.700 -0.152 0.000 0.784 116 R N -1.014 119.545 120.500 0.099 0.000 2.153 116 R HA 0.074 4.415 4.340 0.001 0.000 0.218 116 R C 2.044 178.147 176.300 -0.328 0.000 1.072 116 R CA 0.751 56.664 56.100 -0.313 0.000 0.990 116 R CB -0.986 28.816 30.300 -0.830 0.000 0.889 116 R HN 0.267 nan 8.270 nan 0.000 0.452 117 I N 1.217 121.697 120.570 -0.150 0.000 2.233 117 I HA -0.196 3.975 4.170 0.001 0.000 0.243 117 I C 2.321 178.397 176.117 -0.068 0.000 1.093 117 I CA 1.127 62.359 61.300 -0.114 0.000 1.380 117 I CB -0.929 37.052 38.000 -0.033 0.000 1.067 117 I HN 0.110 nan 8.210 nan 0.000 0.413 118 Q N 0.775 120.553 119.800 -0.036 0.000 2.096 118 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 118 Q C 2.252 178.217 176.000 -0.059 0.000 0.982 118 Q CA 1.915 57.697 55.803 -0.034 0.000 0.850 118 Q CB -0.356 28.367 28.738 -0.025 0.000 0.901 118 Q HN 0.535 nan 8.270 nan 0.000 0.422 119 A N 0.660 123.425 122.820 -0.092 0.000 2.206 119 A HA -0.058 4.263 4.320 0.001 0.000 0.211 119 A C 0.365 177.881 177.584 -0.113 0.000 1.158 119 A CA 0.299 52.275 52.037 -0.102 0.000 0.761 119 A CB 0.072 18.995 19.000 -0.129 0.000 0.801 119 A HN 0.245 nan 8.150 nan 0.000 0.473 120 K N 0.362 120.688 120.400 -0.124 0.000 3.125 120 K HA -0.120 4.200 4.320 0.001 0.000 0.268 120 K C -0.426 176.089 176.600 -0.142 0.000 1.078 120 K CA 1.127 57.349 56.287 -0.108 0.000 0.775 120 K CB -3.101 29.362 32.500 -0.062 0.000 1.253 120 K HN 0.506 nan 8.250 nan 0.000 0.486 121 T N 2.502 116.902 114.554 -0.257 0.000 2.888 121 T HA 0.226 4.577 4.350 0.001 0.000 0.301 121 T C -2.054 172.554 174.700 -0.153 0.000 1.001 121 T CA -0.846 61.055 62.100 -0.332 0.000 1.147 121 T CB 0.801 69.236 68.868 -0.721 0.000 0.931 121 T HN 0.021 nan 8.240 nan 0.000 0.541 122 P HA 0.024 nan 4.420 nan 0.000 0.266 122 P C 1.002 178.376 177.300 0.124 0.000 1.193 122 P CA 0.746 63.878 63.100 0.053 0.000 0.770 122 P CB 0.212 31.991 31.700 0.131 0.000 0.836 123 T N -1.848 112.748 114.554 0.070 0.000 6.974 123 T HA -0.267 4.084 4.350 0.001 0.000 0.287 123 T C 0.062 174.688 174.700 -0.123 0.000 2.146 123 T CA 1.112 63.213 62.100 0.003 0.000 3.451 123 T CB -2.891 65.998 68.868 0.035 0.000 1.630 123 T HN 0.606 nan 8.240 nan 0.000 1.173 124 H N 1.981 120.956 119.070 -0.159 0.000 2.467 124 H HA 0.832 5.389 4.556 0.001 0.000 0.326 124 H C 0.260 175.469 175.328 -0.199 0.000 1.094 124 H CA -0.322 55.519 56.048 -0.344 0.000 1.253 124 H CB 1.149 30.492 29.762 -0.699 0.000 1.439 124 H HN 0.615 nan 8.280 nan 0.000 0.479 125 E N 1.255 121.476 120.200 0.035 0.000 2.408 125 E HA 0.358 4.709 4.350 0.001 0.000 0.275 125 E C -1.011 175.670 176.600 0.135 0.000 0.935 125 E CA -1.068 55.368 56.400 0.060 0.000 0.775 125 E CB 2.761 32.495 29.700 0.056 0.000 1.277 125 E HN 0.193 nan 8.360 nan 0.000 0.455 126 V N 2.760 122.732 119.914 0.097 0.000 2.488 126 V HA 0.095 4.216 4.120 0.001 0.000 0.277 126 V C 0.225 176.364 176.094 0.075 0.000 1.046 126 V CA -0.737 61.636 62.300 0.122 0.000 0.986 126 V CB 0.444 32.329 31.823 0.102 0.000 0.989 126 V HN 0.560 nan 8.190 nan 0.000 0.475 127 N N 2.738 121.485 118.700 0.078 0.000 2.374 127 N HA 0.180 4.921 4.740 0.001 0.000 0.241 127 N C -0.217 175.204 175.510 -0.149 0.000 1.262 127 N CA -0.039 52.957 53.050 -0.091 0.000 0.880 127 N CB 1.301 39.737 38.487 -0.085 0.000 1.105 127 N HN 0.654 nan 8.380 nan 0.000 0.438 128 V N -1.200 118.530 119.914 -0.307 0.000 2.581 128 V HA 0.773 4.894 4.120 0.001 0.000 0.303 128 V C -0.992 174.913 176.094 -0.314 0.000 1.041 128 V CA -0.890 61.312 62.300 -0.162 0.000 0.907 128 V CB 1.086 32.897 31.823 -0.020 0.000 0.994 128 V HN 0.574 nan 8.190 nan 0.000 0.442 129 W N 2.805 124.247 121.300 0.237 0.000 2.936 129 W HA 0.729 5.390 4.660 0.003 0.000 0.338 129 W C -2.257 174.357 176.519 0.158 0.000 1.121 129 W CA -1.662 55.812 57.345 0.214 0.000 1.209 129 W CB 1.644 31.181 29.460 0.127 0.000 1.420 129 W HN 0.527 nan 8.180 nan 0.000 0.516 130 P HA 0.045 nan 4.420 nan 0.000 0.273 130 P C -0.351 177.118 177.300 0.283 0.000 1.250 130 P CA -0.067 63.178 63.100 0.240 0.000 0.793 130 P CB 0.820 32.554 31.700 0.058 0.000 1.011 131 D N 0.678 121.228 120.400 0.249 0.000 2.458 131 D HA -0.035 4.605 4.640 0.001 0.000 0.243 131 D C 1.243 177.670 176.300 0.211 0.000 1.146 131 D CA 0.260 54.382 54.000 0.203 0.000 0.877 131 D CB 0.518 41.410 40.800 0.153 0.000 1.176 131 D HN 0.439 nan 8.370 nan 0.000 0.461 132 E N 1.339 121.631 120.200 0.154 0.000 2.110 132 E HA -0.198 4.153 4.350 0.001 0.000 0.193 132 E C 1.645 178.303 176.600 0.096 0.000 0.988 132 E CA 1.960 58.436 56.400 0.126 0.000 0.804 132 E CB -0.115 29.628 29.700 0.072 0.000 0.745 132 E HN 0.572 nan 8.360 nan 0.000 0.458 133 T N -1.706 112.889 114.554 0.068 0.000 2.915 133 T HA -0.089 4.262 4.350 0.001 0.000 0.269 133 T C 1.706 176.403 174.700 -0.005 0.000 1.071 133 T CA 1.240 63.358 62.100 0.030 0.000 1.132 133 T CB -0.188 68.694 68.868 0.023 0.000 0.878 133 T HN 0.129 nan 8.240 nan 0.000 0.479 134 K N 0.200 120.595 120.400 -0.008 0.000 2.243 134 K HA 0.036 4.357 4.320 0.001 0.000 0.201 134 K C 0.574 176.916 176.600 -0.431 0.000 1.051 134 K CA 0.704 56.888 56.287 -0.171 0.000 0.970 134 K CB 0.129 32.563 32.500 -0.109 0.000 0.755 134 K HN 0.539 nan 8.250 nan 0.000 0.465 135 H N 0.696 119.798 119.070 0.054 0.000 2.336 135 H HA 0.226 4.783 4.556 0.001 0.000 0.230 135 H C -2.623 172.770 175.328 0.109 0.000 1.426 135 H CA -2.151 53.943 56.048 0.077 0.000 1.359 135 H CB 0.619 30.440 29.762 0.098 0.000 1.555 135 H HN 0.012 nan 8.280 nan 0.000 0.512 136 P HA 0.034 nan 4.420 nan 0.000 0.267 136 P C 1.277 178.645 177.300 0.113 0.000 1.205 136 P CA 1.028 64.182 63.100 0.090 0.000 0.765 136 P CB 0.875 32.598 31.700 0.039 0.000 0.828 137 G N 2.704 111.559 108.800 0.091 0.000 2.234 137 G HA2 -0.396 3.565 3.960 0.001 0.000 0.260 137 G HA3 -0.396 3.565 3.960 0.001 0.000 0.260 137 G C 0.721 175.690 174.900 0.115 0.000 0.987 137 G CA 0.325 45.474 45.100 0.080 0.000 0.625 137 G HN 0.489 nan 8.290 nan 0.000 0.532 138 F N 1.314 121.273 119.950 0.015 0.000 2.075 138 F HA -0.002 4.525 4.527 -0.001 0.000 0.297 138 F C 2.673 178.393 175.800 -0.132 0.000 1.113 138 F CA 2.680 60.679 58.000 -0.002 0.000 1.218 138 F CB -0.434 38.568 39.000 0.003 0.000 0.984 138 F HN 0.359 nan 8.300 nan 0.000 0.472 139 Q N 0.159 119.692 119.800 -0.445 0.000 2.061 139 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 139 Q C 1.867 177.370 176.000 -0.829 0.000 0.984 139 Q CA 2.254 57.413 55.803 -1.073 0.000 0.846 139 Q CB -0.336 27.783 28.738 -1.031 0.000 0.902 139 Q HN 0.412 nan 8.270 nan 0.000 0.421 140 D N -0.200 119.941 120.400 -0.433 0.000 2.117 140 D HA -0.160 4.480 4.640 0.001 0.000 0.197 140 D C 1.616 177.779 176.300 -0.228 0.000 0.987 140 D CA 0.920 54.752 54.000 -0.280 0.000 0.829 140 D CB -0.404 40.313 40.800 -0.137 0.000 0.961 140 D HN 0.288 nan 8.370 nan 0.000 0.460 141 F N 1.902 121.700 119.950 -0.253 0.000 2.095 141 F HA -0.177 4.350 4.527 0.000 0.000 0.298 141 F C 2.249 177.940 175.800 -0.182 0.000 1.104 141 F CA 1.746 59.647 58.000 -0.165 0.000 1.232 141 F CB -0.267 38.664 39.000 -0.114 0.000 0.987 141 F HN -0.062 nan 8.300 nan 0.000 0.475 142 A N -0.052 122.467 122.820 -0.502 0.000 1.930 142 A HA -0.172 4.148 4.320 0.001 0.000 0.217 142 A C 2.134 179.556 177.584 -0.269 0.000 1.175 142 A CA 1.795 53.559 52.037 -0.455 0.000 0.627 142 A CB -0.844 17.652 19.000 -0.840 0.000 0.815 142 A HN 0.575 nan 8.150 nan 0.000 0.443 143 E N -1.055 118.910 120.200 -0.392 0.000 2.106 143 E HA -0.224 4.127 4.350 0.001 0.000 0.192 143 E C 2.233 178.746 176.600 -0.145 0.000 0.984 143 E CA 1.254 57.519 56.400 -0.225 0.000 0.806 143 E CB -0.114 29.434 29.700 -0.255 0.000 0.750 143 E HN 0.672 nan 8.360 nan 0.000 0.458 144 Q N 0.311 120.021 119.800 -0.150 0.000 2.084 144 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 144 Q C 1.842 177.758 176.000 -0.140 0.000 0.978 144 Q CA 1.458 57.220 55.803 -0.068 0.000 0.844 144 Q CB -0.443 28.225 28.738 -0.117 0.000 0.898 144 Q HN 0.378 nan 8.270 nan 0.000 0.426 145 Y N -0.396 119.655 120.300 -0.414 0.000 2.181 145 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 145 Y C 1.950 177.715 175.900 -0.225 0.000 1.146 145 Y CA 1.947 59.837 58.100 -0.350 0.000 1.164 145 Y CB -0.776 37.434 38.460 -0.418 0.000 0.982 145 Y HN 0.314 nan 8.280 nan 0.000 0.515 146 Y N -0.755 119.272 120.300 -0.455 0.000 2.069 146 Y HA -0.364 4.186 4.550 0.000 0.000 0.278 146 Y C 1.940 177.403 175.900 -0.727 0.000 1.175 146 Y CA 2.400 60.100 58.100 -0.667 0.000 1.134 146 Y CB -0.871 37.203 38.460 -0.644 0.000 0.965 146 Y HN 0.231 nan 8.280 nan 0.000 0.498 147 W N 0.117 121.403 121.300 -0.024 0.000 2.436 147 W HA -0.122 4.538 4.660 -0.001 0.000 0.284 147 W C 2.070 178.518 176.519 -0.120 0.000 1.225 147 W CA 0.508 57.817 57.345 -0.061 0.000 1.271 147 W CB -0.237 29.179 29.460 -0.073 0.000 1.114 147 W HN 0.038 nan 8.180 nan 0.000 0.559 148 D N 0.005 120.367 120.400 -0.062 0.000 2.097 148 D HA -0.177 4.464 4.640 0.001 0.000 0.197 148 D C 2.260 178.402 176.300 -0.263 0.000 0.984 148 D CA 1.307 55.243 54.000 -0.107 0.000 0.826 148 D CB -0.897 39.840 40.800 -0.105 0.000 0.973 148 D HN 0.018 nan 8.370 nan 0.000 0.460 149 V N 0.216 119.714 119.914 -0.692 0.000 2.548 149 V HA -0.153 3.968 4.120 0.001 0.000 0.249 149 V C 1.965 177.641 176.094 -0.696 0.000 1.055 149 V CA 0.940 62.710 62.300 -0.884 0.000 1.065 149 V CB -0.434 30.562 31.823 -1.378 0.000 0.681 149 V HN 0.055 nan 8.190 nan 0.000 0.462 150 F N 1.815 121.354 119.950 -0.685 0.000 2.095 150 F HA -0.061 4.466 4.527 0.001 0.000 0.298 150 F C 2.119 177.996 175.800 0.129 0.000 1.104 150 F CA 2.149 60.094 58.000 -0.093 0.000 1.232 150 F CB -0.878 38.130 39.000 0.014 0.000 0.987 150 F HN 0.205 nan 8.300 nan 0.000 0.475 151 G N 0.275 109.258 108.800 0.304 0.000 2.402 151 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 151 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 151 G C 1.561 176.585 174.900 0.207 0.000 1.162 151 G CA 0.856 46.132 45.100 0.293 0.000 0.777 151 G HN 0.436 nan 8.290 nan 0.000 0.539 152 L N 1.254 122.557 121.223 0.133 0.000 2.046 152 L HA -0.004 4.336 4.340 0.001 0.000 0.208 152 L C 2.797 179.643 176.870 -0.040 0.000 1.077 152 L CA 2.461 57.367 54.840 0.111 0.000 0.747 152 L CB -0.727 41.308 42.059 -0.040 0.000 0.896 152 L HN 0.156 nan 8.230 nan 0.000 0.432 153 S N -0.877 114.779 115.700 -0.074 0.000 2.383 153 S HA -0.137 4.334 4.470 0.001 0.000 0.227 153 S C 1.978 176.497 174.600 -0.135 0.000 1.026 153 S CA 1.271 59.407 58.200 -0.107 0.000 0.981 153 S CB -0.302 62.869 63.200 -0.049 0.000 0.818 153 S HN 0.572 nan 8.310 nan 0.000 0.472 154 S N 1.768 117.443 115.700 -0.042 0.000 2.368 154 S HA -0.073 4.398 4.470 0.001 0.000 0.225 154 S C 2.290 176.868 174.600 -0.037 0.000 1.030 154 S CA 1.040 59.249 58.200 0.015 0.000 0.999 154 S CB -0.520 62.726 63.200 0.076 0.000 0.844 154 S HN 0.616 nan 8.310 nan 0.000 0.459 155 A N 1.470 124.201 122.820 -0.149 0.000 1.902 155 A HA -0.027 4.294 4.320 0.001 0.000 0.217 155 A C 2.121 179.612 177.584 -0.155 0.000 1.181 155 A CA 1.216 53.066 52.037 -0.311 0.000 0.623 155 A CB -0.783 17.671 19.000 -0.911 0.000 0.818 155 A HN 0.455 nan 8.150 nan 0.000 0.443 156 L N -0.656 120.522 121.223 -0.074 0.000 2.083 156 L HA -0.178 4.163 4.340 0.001 0.000 0.209 156 L C 2.500 179.490 176.870 0.201 0.000 1.083 156 L CA 0.983 55.869 54.840 0.076 0.000 0.752 156 L CB -0.523 41.614 42.059 0.131 0.000 0.899 156 L HN 0.373 nan 8.230 nan 0.000 0.433 157 L N -0.433 120.862 121.223 0.121 0.000 2.141 157 L HA -0.204 4.137 4.340 0.001 0.000 0.209 157 L C 2.577 179.637 176.870 0.316 0.000 1.094 157 L CA 1.206 56.168 54.840 0.202 0.000 0.763 157 L CB -0.397 41.695 42.059 0.056 0.000 0.908 157 L HN 0.251 nan 8.230 nan 0.000 0.437 158 K N -0.070 120.437 120.400 0.178 0.000 2.057 158 K HA -0.105 4.216 4.320 0.001 0.000 0.207 158 K C 2.154 178.842 176.600 0.148 0.000 1.049 158 K CA 1.284 57.661 56.287 0.149 0.000 0.931 158 K CB -0.427 32.106 32.500 0.056 0.000 0.714 158 K HN 0.371 nan 8.250 nan 0.000 0.440 159 G N 0.240 109.100 108.800 0.099 0.000 2.402 159 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 159 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 159 G C 1.194 176.145 174.900 0.085 0.000 1.162 159 G CA 0.673 45.791 45.100 0.030 0.000 0.777 159 G HN 0.203 nan 8.290 nan 0.000 0.539 160 Y N 1.333 121.748 120.300 0.193 0.000 2.181 160 Y HA 0.002 4.553 4.550 0.001 0.000 0.288 160 Y C 3.157 179.337 175.900 0.467 0.000 1.146 160 Y CA 1.010 59.303 58.100 0.321 0.000 1.164 160 Y CB -0.337 38.270 38.460 0.246 0.000 0.982 160 Y HN 0.267 nan 8.280 nan 0.000 0.515 161 A N 0.093 123.294 122.820 0.635 0.000 1.877 161 A HA -0.179 4.141 4.320 0.001 0.000 0.216 161 A C 2.254 179.916 177.584 0.131 0.000 1.186 161 A CA 1.737 53.981 52.037 0.346 0.000 0.620 161 A CB -1.154 17.989 19.000 0.238 0.000 0.822 161 A HN 0.464 nan 8.150 nan 0.000 0.443 162 L N -0.735 120.563 121.223 0.125 0.000 2.042 162 L HA -0.235 4.106 4.340 0.001 0.000 0.210 162 L C 3.100 180.012 176.870 0.070 0.000 1.076 162 L CA 1.105 55.978 54.840 0.055 0.000 0.749 162 L CB -0.616 41.466 42.059 0.039 0.000 0.893 162 L HN 0.457 nan 8.230 nan 0.000 0.432 163 A N -0.069 122.832 122.820 0.134 0.000 1.940 163 A HA -0.166 4.155 4.320 0.001 0.000 0.219 163 A C 2.078 179.796 177.584 0.223 0.000 1.176 163 A CA 1.498 53.645 52.037 0.182 0.000 0.631 163 A CB -0.623 18.518 19.000 0.235 0.000 0.814 163 A HN 0.428 nan 8.150 nan 0.000 0.446 164 L N -1.153 120.189 121.223 0.198 0.000 2.611 164 L HA 0.238 4.579 4.340 0.001 0.000 0.229 164 L C 1.510 178.350 176.870 -0.050 0.000 1.137 164 L CA 0.444 55.351 54.840 0.110 0.000 0.901 164 L CB -0.080 42.091 42.059 0.187 0.000 1.098 164 L HN 0.578 nan 8.230 nan 0.000 0.456 165 G N -0.263 108.498 108.800 -0.065 0.000 2.143 165 G HA2 -0.224 3.736 3.960 0.001 0.000 0.248 165 G HA3 -0.224 3.736 3.960 0.001 0.000 0.248 165 G C 0.241 175.000 174.900 -0.236 0.000 0.991 165 G CA -0.009 45.011 45.100 -0.133 0.000 0.689 165 G HN 0.187 nan 8.290 nan 0.000 0.522 166 K N 0.479 120.701 120.400 -0.296 0.000 2.168 166 K HA 0.564 4.884 4.320 0.001 0.000 0.239 166 K C 0.648 177.140 176.600 -0.180 0.000 0.999 166 K CA -0.569 55.474 56.287 -0.406 0.000 0.900 166 K CB 1.073 33.034 32.500 -0.898 0.000 1.111 166 K HN 0.534 nan 8.250 nan 0.000 0.452 167 E N -0.062 120.073 120.200 -0.108 0.000 2.390 167 E HA -0.022 4.328 4.350 0.001 0.000 0.261 167 E C 0.660 177.279 176.600 0.031 0.000 1.076 167 E CA 0.078 56.466 56.400 -0.020 0.000 0.905 167 E CB 0.374 30.076 29.700 0.003 0.000 0.984 167 E HN 0.588 nan 8.360 nan 0.000 0.427 168 E N 1.915 122.143 120.200 0.045 0.000 2.338 168 E HA -0.214 4.136 4.350 0.001 0.000 0.197 168 E C 0.334 177.004 176.600 0.115 0.000 1.007 168 E CA 1.195 57.643 56.400 0.080 0.000 0.849 168 E CB -0.367 29.369 29.700 0.061 0.000 0.774 168 E HN 0.628 nan 8.360 nan 0.000 0.506 169 N N -0.315 118.444 118.700 0.099 0.000 2.314 169 N HA 0.082 4.822 4.740 0.001 0.000 0.200 169 N C 0.525 176.098 175.510 0.104 0.000 1.135 169 N CA -0.241 52.867 53.050 0.098 0.000 0.835 169 N CB -0.018 38.501 38.487 0.053 0.000 0.989 169 N HN 0.130 nan 8.380 nan 0.000 0.478 170 F N 0.508 120.411 119.950 -0.078 0.000 2.134 170 F HA -0.129 4.398 4.527 0.001 0.000 0.299 170 F C 1.074 176.791 175.800 -0.139 0.000 1.097 170 F CA 1.610 59.492 58.000 -0.196 0.000 1.264 170 F CB 0.026 38.779 39.000 -0.413 0.000 1.001 170 F HN -0.027 nan 8.300 nan 0.000 0.479 171 F N 0.015 120.121 119.950 0.261 0.000 2.262 171 F HA 0.216 4.744 4.527 0.001 0.000 0.292 171 F C 2.533 178.427 175.800 0.156 0.000 1.081 171 F CA 0.802 58.909 58.000 0.180 0.000 1.355 171 F CB -1.544 37.560 39.000 0.174 0.000 1.069 171 F HN -0.023 nan 8.300 nan 0.000 0.506 172 A N 1.246 124.255 122.820 0.314 0.000 2.019 172 A HA -0.188 4.133 4.320 0.001 0.000 0.219 172 A C 2.273 179.973 177.584 0.193 0.000 1.164 172 A CA 1.538 53.728 52.037 0.256 0.000 0.644 172 A CB -0.906 18.214 19.000 0.201 0.000 0.805 172 A HN 0.483 nan 8.150 nan 0.000 0.449 173 R N -1.305 119.229 120.500 0.056 0.000 2.241 173 R HA -0.111 4.230 4.340 0.001 0.000 0.224 173 R C 0.856 177.055 176.300 -0.167 0.000 1.101 173 R CA 1.571 57.615 56.100 -0.092 0.000 0.995 173 R CB -0.608 29.552 30.300 -0.233 0.000 0.870 173 R HN 0.616 nan 8.270 nan 0.000 0.463 174 H N -0.729 118.416 119.070 0.126 0.000 2.529 174 H HA 0.111 4.668 4.556 0.001 0.000 0.277 174 H C -0.709 174.751 175.328 0.221 0.000 1.004 174 H CA -0.083 56.045 56.048 0.133 0.000 1.167 174 H CB 0.276 30.091 29.762 0.088 0.000 1.445 174 H HN 0.097 nan 8.280 nan 0.000 0.554 175 F N 2.111 122.152 119.950 0.152 0.000 2.443 175 F HA 0.297 4.824 4.527 0.001 0.000 0.369 175 F C -0.741 175.252 175.800 0.321 0.000 1.090 175 F CA -0.790 57.295 58.000 0.142 0.000 1.129 175 F CB 0.396 39.388 39.000 -0.014 0.000 1.367 175 F HN -0.410 nan 8.300 nan 0.000 0.465 176 K N 5.415 125.927 120.400 0.186 0.000 2.371 176 K HA 0.441 4.762 4.320 0.001 0.000 0.251 176 K C -2.225 174.441 176.600 0.111 0.000 0.934 176 K CA -1.498 54.903 56.287 0.191 0.000 0.798 176 K CB 1.797 34.386 32.500 0.148 0.000 1.204 176 K HN 0.274 nan 8.250 nan 0.000 0.427 177 P HA -0.112 nan 4.420 nan 0.000 0.218 177 P C 0.403 177.720 177.300 0.029 0.000 1.149 177 P CA 1.138 64.115 63.100 -0.204 0.000 0.817 177 P CB 0.242 31.602 31.700 -0.566 0.000 0.785 178 D N -0.967 119.473 120.400 0.067 0.000 2.317 178 D HA -0.096 4.544 4.640 0.001 0.000 0.211 178 D C 0.905 177.436 176.300 0.386 0.000 0.966 178 D CA 1.221 55.332 54.000 0.185 0.000 0.876 178 D CB -0.190 40.685 40.800 0.125 0.000 0.927 178 D HN 0.380 nan 8.370 nan 0.000 0.519 179 D N -2.170 118.436 120.400 0.344 0.000 2.490 179 D HA -0.023 4.618 4.640 0.001 0.000 0.246 179 D C 0.460 177.019 176.300 0.431 0.000 1.196 179 D CA -0.198 54.096 54.000 0.490 0.000 0.812 179 D CB -0.537 40.519 40.800 0.426 0.000 1.191 179 D HN -0.196 nan 8.370 nan 0.000 0.531 180 T N 0.781 115.501 114.554 0.278 0.000 2.928 180 T HA 0.111 4.462 4.350 0.001 0.000 0.305 180 T C 1.040 175.883 174.700 0.239 0.000 1.035 180 T CA -0.101 62.151 62.100 0.253 0.000 1.145 180 T CB 0.324 69.337 68.868 0.242 0.000 0.963 180 T HN 0.170 nan 8.240 nan 0.000 0.545 181 L N 3.880 125.237 121.223 0.223 0.000 2.645 181 L HA 0.298 4.639 4.340 0.001 0.000 0.235 181 L C 1.595 178.534 176.870 0.115 0.000 1.150 181 L CA -0.452 54.502 54.840 0.191 0.000 0.911 181 L CB -0.736 41.420 42.059 0.161 0.000 1.077 181 L HN 0.706 nan 8.230 nan 0.000 0.438 182 A N 0.315 123.192 122.820 0.096 0.000 2.483 182 A HA 0.386 4.707 4.320 0.001 0.000 0.238 182 A C 0.524 178.109 177.584 0.003 0.000 1.070 182 A CA 0.132 52.111 52.037 -0.096 0.000 0.770 182 A CB 0.222 19.051 19.000 -0.285 0.000 1.008 182 A HN 0.334 nan 8.150 nan 0.000 0.497 183 S N 0.361 115.994 115.700 -0.112 0.000 2.568 183 S HA 0.688 5.159 4.470 0.001 0.000 0.293 183 S C -0.793 173.803 174.600 -0.006 0.000 1.089 183 S CA -0.729 57.483 58.200 0.020 0.000 0.945 183 S CB 1.503 64.742 63.200 0.066 0.000 1.077 183 S HN 0.801 nan 8.310 nan 0.000 0.485 184 V N 2.083 121.919 119.914 -0.131 0.000 2.483 184 V HA 0.589 4.710 4.120 0.001 0.000 0.295 184 V C -0.596 175.401 176.094 -0.161 0.000 1.035 184 V CA -0.594 61.597 62.300 -0.181 0.000 0.896 184 V CB 1.521 33.024 31.823 -0.532 0.000 0.986 184 V HN 0.837 nan 8.190 nan 0.000 0.447 185 V N 6.125 126.043 119.914 0.007 0.000 2.487 185 V HA 0.449 4.570 4.120 0.001 0.000 0.298 185 V C -0.289 175.891 176.094 0.144 0.000 1.028 185 V CA -0.535 61.789 62.300 0.040 0.000 0.860 185 V CB 1.754 33.602 31.823 0.042 0.000 0.991 185 V HN 0.648 nan 8.190 nan 0.000 0.427 186 L N 6.279 127.653 121.223 0.252 0.000 2.314 186 L HA 0.539 4.880 4.340 0.001 0.000 0.275 186 L C -0.445 176.673 176.870 0.414 0.000 1.068 186 L CA -0.079 54.981 54.840 0.366 0.000 0.894 186 L CB 0.410 42.739 42.059 0.451 0.000 1.275 186 L HN 0.498 nan 8.230 nan 0.000 0.432 187 I N 3.097 123.827 120.570 0.267 0.000 2.331 187 I HA 0.332 4.502 4.170 0.001 0.000 0.292 187 I C 0.431 176.559 176.117 0.019 0.000 0.998 187 I CA -0.354 60.985 61.300 0.065 0.000 1.267 187 I CB 1.306 39.296 38.000 -0.016 0.000 1.386 187 I HN 0.561 nan 8.210 nan 0.000 0.476 188 R N 6.117 126.422 120.500 -0.326 0.000 2.255 188 R HA 0.345 4.685 4.340 0.001 0.000 0.326 188 R C -1.698 174.435 176.300 -0.277 0.000 0.986 188 R CA -0.488 55.379 56.100 -0.389 0.000 0.847 188 R CB 0.680 30.532 30.300 -0.746 0.000 1.111 188 R HN 0.452 nan 8.270 nan 0.000 0.452 189 Y N 6.376 126.676 120.300 0.000 0.000 2.353 189 Y HA 0.334 4.885 4.550 0.001 0.000 0.340 189 Y C -1.816 174.131 175.900 0.079 0.000 0.972 189 Y CA -2.205 55.935 58.100 0.066 0.000 1.157 189 Y CB 1.531 40.046 38.460 0.092 0.000 1.157 189 Y HN 0.520 nan 8.280 nan 0.000 0.495 190 P HA 0.069 nan 4.420 nan 0.000 0.282 190 P C -1.242 176.214 177.300 0.262 0.000 1.259 190 P CA -0.490 62.708 63.100 0.163 0.000 0.826 190 P CB 1.358 33.084 31.700 0.043 0.000 1.064 191 Y N 2.566 122.941 120.300 0.126 0.000 2.335 191 Y HA 0.426 4.977 4.550 0.002 0.000 0.331 191 Y C -0.805 175.165 175.900 0.117 0.000 1.094 191 Y CA 0.173 58.361 58.100 0.146 0.000 1.253 191 Y CB 0.203 38.712 38.460 0.082 0.000 1.203 191 Y HN 0.170 nan 8.280 nan 0.000 0.508 192 L N 6.162 127.083 121.223 -0.503 0.000 2.436 192 L HA 0.368 4.709 4.340 0.001 0.000 0.268 192 L C -1.524 175.051 176.870 -0.493 0.000 0.974 192 L CA -0.892 53.686 54.840 -0.438 0.000 0.826 192 L CB 2.141 43.943 42.059 -0.428 0.000 1.291 192 L HN 0.551 nan 8.230 nan 0.000 0.406 193 D N 3.922 124.118 120.400 -0.339 0.000 2.476 193 D HA 0.452 5.093 4.640 0.001 0.000 0.251 193 D C -2.204 174.069 176.300 -0.044 0.000 1.291 193 D CA -0.864 53.048 54.000 -0.148 0.000 0.939 193 D CB 1.633 42.401 40.800 -0.052 0.000 1.221 193 D HN 0.276 nan 8.370 nan 0.000 0.567 194 P HA 0.267 nan 4.420 nan 0.000 0.279 194 P C -1.027 176.285 177.300 0.021 0.000 1.252 194 P CA -0.494 62.616 63.100 0.017 0.000 0.811 194 P CB 0.741 32.456 31.700 0.024 0.000 1.035 195 Y N 2.756 123.048 120.300 -0.014 0.000 2.316 195 Y HA 0.221 4.771 4.550 0.001 0.000 0.331 195 Y C -1.629 174.250 175.900 -0.035 0.000 1.083 195 Y CA -2.001 56.108 58.100 0.015 0.000 1.206 195 Y CB 0.533 39.103 38.460 0.183 0.000 1.195 195 Y HN 0.283 nan 8.280 nan 0.000 0.497 196 P HA -0.049 nan 4.420 nan 0.000 0.261 196 P C 0.057 177.389 177.300 0.054 0.000 1.203 196 P CA 0.293 63.384 63.100 -0.015 0.000 0.767 196 P CB 0.980 32.626 31.700 -0.090 0.000 0.785 197 E N 3.095 123.284 120.200 -0.018 0.000 2.160 197 E HA -0.168 4.183 4.350 0.001 0.000 0.195 197 E C 1.868 178.429 176.600 -0.064 0.000 0.991 197 E CA 1.488 57.837 56.400 -0.084 0.000 0.810 197 E CB -0.347 29.300 29.700 -0.088 0.000 0.742 197 E HN 0.604 nan 8.360 nan 0.000 0.466 198 A N 0.872 123.674 122.820 -0.030 0.000 2.121 198 A HA 0.022 4.343 4.320 0.001 0.000 0.218 198 A C 2.141 179.726 177.584 0.001 0.000 1.154 198 A CA 1.368 53.393 52.037 -0.020 0.000 0.679 198 A CB -0.138 18.853 19.000 -0.014 0.000 0.795 198 A HN 0.202 nan 8.150 nan 0.000 0.458 199 A N -0.816 122.027 122.820 0.038 0.000 2.275 199 A HA 0.480 4.801 4.320 0.001 0.000 0.212 199 A C 0.546 178.197 177.584 0.111 0.000 1.201 199 A CA -0.106 51.996 52.037 0.108 0.000 0.843 199 A CB -0.186 18.920 19.000 0.178 0.000 0.873 199 A HN 0.394 nan 8.150 nan 0.000 0.492 200 I N 1.105 121.652 120.570 -0.038 0.000 2.339 200 I HA 0.172 4.342 4.170 0.001 0.000 0.290 200 I C -0.217 175.836 176.117 -0.107 0.000 0.994 200 I CA -0.557 60.635 61.300 -0.181 0.000 1.191 200 I CB 1.797 39.481 38.000 -0.527 0.000 1.343 200 I HN -0.112 nan 8.210 nan 0.000 0.458 201 K N 3.041 123.410 120.400 -0.051 0.000 2.106 201 K HA 0.631 4.952 4.320 0.001 0.000 0.246 201 K C -0.266 176.310 176.600 -0.040 0.000 0.987 201 K CA -0.775 55.489 56.287 -0.039 0.000 0.904 201 K CB 2.044 34.533 32.500 -0.018 0.000 1.071 201 K HN 0.602 nan 8.250 nan 0.000 0.453 202 T N 1.010 115.545 114.554 -0.032 0.000 2.812 202 T HA 0.599 4.950 4.350 0.001 0.000 0.282 202 T C -0.324 174.375 174.700 -0.003 0.000 0.990 202 T CA -0.499 61.587 62.100 -0.024 0.000 0.960 202 T CB 1.495 70.343 68.868 -0.034 0.000 0.948 202 T HN 0.774 nan 8.240 nan 0.000 0.438 203 A N 2.044 124.862 122.820 -0.004 0.000 2.313 203 A HA 0.736 5.057 4.320 0.001 0.000 0.261 203 A C 1.719 179.306 177.584 0.006 0.000 1.090 203 A CA 0.019 52.057 52.037 0.003 0.000 0.807 203 A CB -0.138 18.828 19.000 -0.058 0.000 1.055 203 A HN 1.013 nan 8.150 nan 0.000 0.492 204 A N 0.298 123.131 122.820 0.022 0.000 1.978 204 A HA -0.139 4.181 4.320 0.001 0.000 0.220 204 A C 1.387 178.978 177.584 0.011 0.000 1.170 204 A CA 2.099 54.149 52.037 0.022 0.000 0.636 204 A CB -0.666 18.353 19.000 0.032 0.000 0.810 204 A HN 0.914 nan 8.150 nan 0.000 0.448 205 D N -2.182 118.220 120.400 0.003 0.000 2.336 205 D HA 0.275 4.916 4.640 0.001 0.000 0.229 205 D C 1.132 177.431 176.300 -0.001 0.000 1.061 205 D CA 0.969 54.973 54.000 0.006 0.000 0.875 205 D CB -0.543 40.267 40.800 0.017 0.000 0.904 205 D HN 0.772 nan 8.370 nan 0.000 0.525 206 G N -0.737 108.060 108.800 -0.005 0.000 2.195 206 G HA2 -0.259 3.702 3.960 0.001 0.000 0.246 206 G HA3 -0.259 3.702 3.960 0.001 0.000 0.246 206 G C 0.415 175.313 174.900 -0.004 0.000 0.984 206 G CA 0.219 45.317 45.100 -0.004 0.000 0.633 206 G HN 0.458 nan 8.290 nan 0.000 0.525 207 T N 2.279 116.825 114.554 -0.014 0.000 2.888 207 T HA 0.398 4.748 4.350 0.001 0.000 0.301 207 T C 0.617 175.323 174.700 0.011 0.000 1.001 207 T CA 0.271 62.368 62.100 -0.005 0.000 1.147 207 T CB 1.000 69.842 68.868 -0.043 0.000 0.931 207 T HN 0.351 nan 8.240 nan 0.000 0.541 208 K N 3.163 123.595 120.400 0.054 0.000 2.322 208 K HA 0.425 4.745 4.320 0.001 0.000 0.283 208 K C -0.384 176.293 176.600 0.129 0.000 1.042 208 K CA -0.215 56.116 56.287 0.073 0.000 0.958 208 K CB 0.544 33.121 32.500 0.129 0.000 0.984 208 K HN 0.446 nan 8.250 nan 0.000 0.473 209 L N 1.127 122.411 121.223 0.101 0.000 2.354 209 L HA 0.278 4.619 4.340 0.001 0.000 0.264 209 L C 0.658 177.635 176.870 0.178 0.000 1.008 209 L CA -0.560 54.356 54.840 0.128 0.000 0.819 209 L CB 2.173 44.281 42.059 0.082 0.000 1.339 209 L HN 0.615 nan 8.230 nan 0.000 0.420 210 S N 0.779 116.612 115.700 0.222 0.000 2.497 210 S HA 0.264 4.734 4.470 0.001 0.000 0.218 210 S C -0.346 174.457 174.600 0.338 0.000 1.023 210 S CA 0.232 58.612 58.200 0.300 0.000 0.913 210 S CB 0.319 63.718 63.200 0.332 0.000 0.800 210 S HN 0.431 nan 8.310 nan 0.000 0.505 211 F N 1.784 121.814 119.950 0.133 0.000 2.588 211 F HA 0.378 4.906 4.527 0.002 0.000 0.318 211 F C -0.350 175.507 175.800 0.095 0.000 1.155 211 F CA -0.746 57.319 58.000 0.107 0.000 0.967 211 F CB 1.176 40.259 39.000 0.139 0.000 1.236 211 F HN -0.187 nan 8.300 nan 0.000 0.455 212 E N 4.249 124.421 120.200 -0.047 0.000 2.376 212 E HA 0.038 4.388 4.350 0.001 0.000 0.254 212 E C -0.573 176.170 176.600 0.240 0.000 1.213 212 E CA -0.354 56.066 56.400 0.032 0.000 0.945 212 E CB 0.615 30.221 29.700 -0.156 0.000 1.057 212 E HN 0.665 nan 8.360 nan 0.000 0.479 213 W N 3.016 124.417 121.300 0.167 0.000 2.231 213 W HA 0.100 4.760 4.660 0.001 0.000 0.341 213 W C -0.196 176.467 176.519 0.240 0.000 1.298 213 W CA 0.001 57.465 57.345 0.199 0.000 1.266 213 W CB -0.246 29.326 29.460 0.188 0.000 1.172 213 W HN 0.468 nan 8.180 nan 0.000 0.568 214 H N -0.297 118.914 119.070 0.235 0.000 3.003 214 H HA 0.421 4.978 4.556 0.001 0.000 0.327 214 H C -1.655 173.736 175.328 0.104 0.000 1.353 214 H CA -0.949 55.132 56.048 0.055 0.000 1.142 214 H CB 0.880 30.647 29.762 0.009 0.000 1.864 214 H HN 0.562 nan 8.280 nan 0.000 0.529 215 E N 0.759 121.035 120.200 0.127 0.000 2.214 215 E HA 0.217 4.568 4.350 0.001 0.000 0.274 215 E C -0.890 175.864 176.600 0.258 0.000 0.977 215 E CA -0.958 55.528 56.400 0.144 0.000 0.827 215 E CB 1.447 31.257 29.700 0.183 0.000 1.130 215 E HN 0.379 nan 8.360 nan 0.000 0.394 216 D N 1.001 121.587 120.400 0.310 0.000 2.345 216 D HA 0.091 4.732 4.640 0.001 0.000 0.247 216 D C -0.585 175.838 176.300 0.204 0.000 1.108 216 D CA -0.187 54.002 54.000 0.314 0.000 0.894 216 D CB 1.249 42.260 40.800 0.351 0.000 1.203 216 D HN 0.004 nan 8.370 nan 0.000 0.430 217 V N 2.641 122.604 119.914 0.082 0.000 2.322 217 V HA 0.394 4.514 4.120 0.001 0.000 0.258 217 V C 0.201 176.370 176.094 0.124 0.000 1.074 217 V CA 0.061 62.382 62.300 0.036 0.000 0.909 217 V CB -0.569 31.131 31.823 -0.205 0.000 1.090 217 V HN 0.720 nan 8.190 nan 0.000 0.486 218 S N 3.591 119.495 115.700 0.339 0.000 2.627 218 S HA 0.427 4.897 4.470 0.001 0.000 0.268 218 S C -0.254 174.494 174.600 0.247 0.000 1.130 218 S CA -0.610 57.772 58.200 0.303 0.000 0.819 218 S CB 1.595 64.942 63.200 0.245 0.000 1.100 218 S HN 0.277 nan 8.310 nan 0.000 0.465 219 L N 1.201 122.493 121.223 0.115 0.000 2.034 219 L HA 0.539 4.880 4.340 0.001 0.000 0.203 219 L C 0.605 177.341 176.870 -0.224 0.000 1.074 219 L CA 1.799 56.606 54.840 -0.056 0.000 0.748 219 L CB -0.532 41.412 42.059 -0.191 0.000 0.905 219 L HN 0.852 nan 8.230 nan 0.000 0.439 220 I N -4.557 115.844 120.570 -0.280 0.000 3.042 220 I HA 0.521 4.692 4.170 0.001 0.000 0.310 220 I C -0.942 175.069 176.117 -0.176 0.000 1.117 220 I CA -0.592 60.533 61.300 -0.292 0.000 1.003 220 I CB 2.097 39.832 38.000 -0.442 0.000 1.228 220 I HN -0.210 nan 8.210 nan 0.000 0.443 221 T N 2.906 117.369 114.554 -0.151 0.000 2.841 221 T HA 0.591 4.942 4.350 0.001 0.000 0.283 221 T C -0.705 173.899 174.700 -0.161 0.000 1.000 221 T CA -0.476 61.538 62.100 -0.142 0.000 0.977 221 T CB 1.943 70.784 68.868 -0.044 0.000 0.979 221 T HN 0.437 nan 8.240 nan 0.000 0.446 222 V N 4.464 124.300 119.914 -0.131 0.000 2.357 222 V HA 0.474 4.595 4.120 0.001 0.000 0.281 222 V C -0.842 175.325 176.094 0.122 0.000 1.015 222 V CA -0.730 61.552 62.300 -0.031 0.000 0.827 222 V CB 1.089 32.883 31.823 -0.047 0.000 1.018 222 V HN 0.670 nan 8.190 nan 0.000 0.432 223 L N 5.591 126.926 121.223 0.187 0.000 2.333 223 L HA 0.638 4.978 4.340 0.001 0.000 0.280 223 L C -1.047 175.939 176.870 0.193 0.000 1.004 223 L CA -0.452 54.487 54.840 0.166 0.000 0.820 223 L CB 1.580 43.652 42.059 0.021 0.000 1.247 223 L HN 0.603 nan 8.230 nan 0.000 0.416 224 Y N 4.395 124.706 120.300 0.019 0.000 2.330 224 Y HA 0.635 5.187 4.550 0.003 0.000 0.336 224 Y C -0.735 175.142 175.900 -0.039 0.000 1.036 224 Y CA -0.153 57.834 58.100 -0.189 0.000 1.125 224 Y CB 1.076 39.364 38.460 -0.286 0.000 1.194 224 Y HN 0.684 nan 8.280 nan 0.000 0.469 225 Q N 3.293 122.536 119.800 -0.928 0.000 2.423 225 Q HA 0.427 4.768 4.340 0.001 0.000 0.278 225 Q C -0.635 174.809 176.000 -0.926 0.000 1.097 225 Q CA -1.218 54.180 55.803 -0.675 0.000 0.809 225 Q CB 2.338 30.923 28.738 -0.255 0.000 1.391 225 Q HN 0.764 nan 8.270 nan 0.000 0.428 226 S N 0.999 116.448 115.700 -0.419 0.000 2.580 226 S HA -0.059 4.412 4.470 0.001 0.000 0.261 226 S C 0.402 174.898 174.600 -0.172 0.000 1.366 226 S CA -0.299 57.789 58.200 -0.187 0.000 0.996 226 S CB 0.114 63.298 63.200 -0.027 0.000 0.902 226 S HN 0.658 nan 8.310 nan 0.000 0.566 227 N N 0.776 119.418 118.700 -0.097 0.000 3.303 227 N HA 0.221 4.962 4.740 0.001 0.000 0.304 227 N C -1.421 174.045 175.510 -0.074 0.000 1.302 227 N CA -0.200 52.796 53.050 -0.089 0.000 1.213 227 N CB -0.114 38.336 38.487 -0.061 0.000 1.481 227 N HN 0.184 nan 8.380 nan 0.000 0.546 228 V N 2.018 121.881 119.914 -0.084 0.000 2.482 228 V HA 0.146 4.267 4.120 0.001 0.000 0.295 228 V C 0.073 176.110 176.094 -0.096 0.000 1.026 228 V CA -0.921 61.328 62.300 -0.085 0.000 0.856 228 V CB 1.479 33.252 31.823 -0.083 0.000 1.001 228 V HN 0.415 nan 8.190 nan 0.000 0.424 229 Q N 3.849 123.596 119.800 -0.088 0.000 2.300 229 Q HA 0.081 4.422 4.340 0.001 0.000 0.280 229 Q C 0.450 176.390 176.000 -0.100 0.000 1.033 229 Q CA 1.180 56.935 55.803 -0.081 0.000 0.903 229 Q CB 0.873 29.572 28.738 -0.065 0.000 1.195 229 Q HN 1.083 nan 8.270 nan 0.000 0.386 230 N N 2.375 121.018 118.700 -0.095 0.000 2.003 230 N HA 0.086 4.827 4.740 0.001 0.000 0.271 230 N C -0.452 175.017 175.510 -0.069 0.000 1.166 230 N CA -0.264 52.723 53.050 -0.106 0.000 0.760 230 N CB -0.083 38.307 38.487 -0.161 0.000 1.607 230 N HN 0.322 nan 8.380 nan 0.000 0.588 231 L N 1.492 122.674 121.223 -0.068 0.000 2.395 231 L HA 0.393 4.734 4.340 0.001 0.000 0.269 231 L C -0.271 176.569 176.870 -0.049 0.000 1.133 231 L CA -0.172 54.638 54.840 -0.051 0.000 0.812 231 L CB 1.245 43.229 42.059 -0.125 0.000 1.125 231 L HN 0.298 nan 8.230 nan 0.000 0.452 232 Q N 1.752 121.570 119.800 0.031 0.000 2.397 232 Q HA 0.561 4.902 4.340 0.001 0.000 0.275 232 Q C -1.393 174.722 176.000 0.190 0.000 1.090 232 Q CA -0.665 55.194 55.803 0.093 0.000 0.809 232 Q CB 3.475 32.311 28.738 0.164 0.000 1.362 232 Q HN 0.400 nan 8.270 nan 0.000 0.431 233 V N 1.373 121.364 119.914 0.128 0.000 2.555 233 V HA 0.308 4.429 4.120 0.001 0.000 0.302 233 V C -0.847 175.237 176.094 -0.017 0.000 1.038 233 V CA -0.468 61.909 62.300 0.128 0.000 0.887 233 V CB 1.839 33.696 31.823 0.057 0.000 0.991 233 V HN 0.821 nan 8.190 nan 0.000 0.434 234 E N 3.908 123.958 120.200 -0.249 0.000 2.259 234 E HA 0.459 4.809 4.350 0.001 0.000 0.281 234 E C -0.189 176.253 176.600 -0.262 0.000 1.037 234 E CA -0.122 55.886 56.400 -0.653 0.000 0.854 234 E CB 0.938 30.129 29.700 -0.849 0.000 1.051 234 E HN 0.952 nan 8.360 nan 0.000 0.409 235 T N 0.378 114.797 114.554 -0.226 0.000 2.910 235 T HA 0.554 4.904 4.350 0.001 0.000 0.287 235 T C 1.020 175.645 174.700 -0.124 0.000 1.050 235 T CA -0.186 61.842 62.100 -0.121 0.000 1.011 235 T CB 1.445 70.274 68.868 -0.065 0.000 1.195 235 T HN 0.341 nan 8.240 nan 0.000 0.540 236 A N 0.389 123.162 122.820 -0.079 0.000 1.978 236 A HA 0.248 4.568 4.320 0.001 0.000 0.220 236 A C 2.337 179.888 177.584 -0.057 0.000 1.170 236 A CA 1.752 53.750 52.037 -0.066 0.000 0.636 236 A CB -1.415 17.559 19.000 -0.043 0.000 0.810 236 A HN 1.357 nan 8.150 nan 0.000 0.448 237 A N -1.511 121.280 122.820 -0.048 0.000 2.259 237 A HA 0.476 4.796 4.320 0.001 0.000 0.208 237 A C 1.311 178.876 177.584 -0.032 0.000 1.201 237 A CA 1.245 53.263 52.037 -0.031 0.000 0.824 237 A CB -1.105 17.883 19.000 -0.019 0.000 0.838 237 A HN 2.083 nan 8.150 nan 0.000 0.485 238 G N -1.977 106.782 108.800 -0.068 0.000 2.483 238 G HA2 -0.048 3.913 3.960 0.001 0.000 0.521 238 G HA3 -0.048 3.913 3.960 0.001 0.000 0.521 238 G C -0.639 174.205 174.900 -0.093 0.000 1.278 238 G CA -0.700 44.367 45.100 -0.055 0.000 0.965 238 G HN 0.266 nan 8.290 nan 0.000 0.504 239 Y N 1.495 121.792 120.300 -0.005 0.000 2.425 239 Y HA 0.500 5.051 4.550 0.001 0.000 0.331 239 Y C 1.340 177.240 175.900 0.000 0.000 1.157 239 Y CA 0.652 58.755 58.100 0.004 0.000 1.372 239 Y CB 0.974 39.442 38.460 0.014 0.000 1.253 239 Y HN 0.532 nan 8.280 nan 0.000 0.536 240 Q N 1.998 121.871 119.800 0.121 0.000 2.394 240 Q HA 0.269 4.609 4.340 0.001 0.000 0.273 240 Q C -1.482 174.544 176.000 0.043 0.000 1.089 240 Q CA -1.256 54.584 55.803 0.060 0.000 0.812 240 Q CB 2.075 30.825 28.738 0.019 0.000 1.353 240 Q HN 0.547 nan 8.270 nan 0.000 0.438 241 D N 1.916 122.327 120.400 0.019 0.000 2.351 241 D HA 0.208 4.849 4.640 0.001 0.000 0.251 241 D C -0.414 175.861 176.300 -0.042 0.000 1.137 241 D CA 0.257 54.252 54.000 -0.010 0.000 0.879 241 D CB 0.808 41.603 40.800 -0.008 0.000 1.181 241 D HN 0.341 nan 8.370 nan 0.000 0.448 242 I N 3.214 123.731 120.570 -0.088 0.000 2.312 242 I HA 0.012 4.183 4.170 0.001 0.000 0.291 242 I C 0.866 176.961 176.117 -0.036 0.000 1.031 242 I CA -0.646 60.583 61.300 -0.118 0.000 1.293 242 I CB 0.762 38.584 38.000 -0.297 0.000 1.403 242 I HN 0.017 nan 8.210 nan 0.000 0.484 243 E N 4.747 124.962 120.200 0.026 0.000 2.383 243 E HA 0.305 4.656 4.350 0.001 0.000 0.264 243 E C -0.013 176.630 176.600 0.073 0.000 1.050 243 E CA -0.212 56.206 56.400 0.030 0.000 0.896 243 E CB 1.128 30.843 29.700 0.025 0.000 0.982 243 E HN 0.633 nan 8.360 nan 0.000 0.424 244 A N 2.147 124.965 122.820 -0.003 0.000 2.351 244 A HA 0.300 4.621 4.320 0.001 0.000 0.257 244 A C -0.154 177.334 177.584 -0.160 0.000 1.087 244 A CA -0.187 51.833 52.037 -0.030 0.000 0.798 244 A CB 0.430 19.385 19.000 -0.074 0.000 1.033 244 A HN 0.480 nan 8.150 nan 0.000 0.488 245 D N 0.722 120.955 120.400 -0.279 0.000 2.319 245 D HA 0.131 4.772 4.640 0.001 0.000 0.237 245 D C -0.583 175.545 176.300 -0.288 0.000 1.353 245 D CA -0.340 53.393 54.000 -0.445 0.000 0.992 245 D CB 0.785 40.985 40.800 -1.001 0.000 1.368 245 D HN 0.498 nan 8.370 nan 0.000 0.564 246 D N 1.414 121.706 120.400 -0.180 0.000 2.338 246 D HA -0.080 4.561 4.640 0.001 0.000 0.239 246 D C 1.198 177.544 176.300 0.076 0.000 1.095 246 D CA 0.442 54.375 54.000 -0.111 0.000 0.888 246 D CB -0.093 40.669 40.800 -0.063 0.000 0.899 246 D HN 0.310 nan 8.370 nan 0.000 0.525 247 T N -4.537 110.029 114.554 0.021 0.000 2.990 247 T HA 0.344 4.695 4.350 0.001 0.000 0.250 247 T C 1.044 175.883 174.700 0.233 0.000 1.041 247 T CA 0.055 62.224 62.100 0.115 0.000 1.010 247 T CB 0.376 69.274 68.868 0.050 0.000 1.003 247 T HN 0.119 nan 8.240 nan 0.000 0.499 248 G N -0.417 108.464 108.800 0.136 0.000 2.597 248 G HA2 0.597 4.557 3.960 0.001 0.000 0.317 248 G HA3 0.597 4.557 3.960 0.001 0.000 0.317 248 G C -1.742 173.267 174.900 0.183 0.000 1.230 248 G CA -1.029 44.246 45.100 0.291 0.000 0.996 248 G HN 0.295 nan 8.290 nan 0.000 0.490 249 Y N -0.514 119.949 120.300 0.272 0.000 2.331 249 Y HA 0.400 4.950 4.550 0.000 0.000 0.338 249 Y C 0.209 176.157 175.900 0.080 0.000 0.992 249 Y CA -0.534 57.648 58.100 0.137 0.000 1.121 249 Y CB 2.015 40.460 38.460 -0.025 0.000 1.184 249 Y HN 0.370 nan 8.280 nan 0.000 0.469 250 L N 5.726 126.974 121.223 0.041 0.000 2.319 250 L HA 0.390 4.731 4.340 0.001 0.000 0.280 250 L C -1.049 175.675 176.870 -0.244 0.000 1.099 250 L CA -0.048 54.584 54.840 -0.347 0.000 0.828 250 L CB -0.084 41.746 42.059 -0.382 0.000 1.150 250 L HN 0.366 nan 8.230 nan 0.000 0.442 251 I N 5.741 126.024 120.570 -0.477 0.000 2.474 251 I HA 0.504 4.675 4.170 0.001 0.000 0.294 251 I C -0.359 175.433 176.117 -0.542 0.000 1.005 251 I CA -0.525 60.434 61.300 -0.568 0.000 1.113 251 I CB 1.401 38.779 38.000 -1.036 0.000 1.289 251 I HN 0.790 nan 8.210 nan 0.000 0.436 252 N N 3.943 122.376 118.700 -0.445 0.000 2.708 252 N HA 0.351 5.092 4.740 0.001 0.000 0.257 252 N C -1.385 173.922 175.510 -0.339 0.000 1.373 252 N CA -0.423 52.291 53.050 -0.558 0.000 0.843 252 N CB 1.752 39.549 38.487 -1.149 0.000 1.503 252 N HN 0.428 nan 8.380 nan 0.000 0.504 253 C N 0.145 119.269 119.300 -0.294 0.000 2.539 253 C HA 0.737 5.198 4.460 0.001 0.000 0.392 253 C C 1.430 176.348 174.990 -0.119 0.000 1.269 253 C CA 0.038 58.926 59.018 -0.217 0.000 2.250 253 C CB 0.274 27.926 27.740 -0.146 0.000 2.584 253 C HN 0.756 nan 8.230 nan 0.000 0.589 254 G N 0.745 109.516 108.800 -0.049 0.000 2.552 254 G HA2 0.440 4.400 3.960 0.001 0.000 0.318 254 G HA3 0.440 4.400 3.960 0.001 0.000 0.318 254 G C 0.832 175.789 174.900 0.096 0.000 1.240 254 G CA 0.262 45.407 45.100 0.076 0.000 1.002 254 G HN 0.851 nan 8.290 nan 0.000 0.493 255 S N -1.501 114.315 115.700 0.194 0.000 2.474 255 S HA -0.158 4.313 4.470 0.001 0.000 0.235 255 S C 1.830 176.469 174.600 0.065 0.000 0.997 255 S CA 0.978 59.286 58.200 0.180 0.000 0.949 255 S CB -0.424 62.930 63.200 0.257 0.000 0.766 255 S HN 0.569 nan 8.310 nan 0.000 0.517 256 Y N 1.536 121.673 120.300 -0.273 0.000 2.242 256 Y HA 0.051 4.602 4.550 0.001 0.000 0.291 256 Y C 2.382 178.176 175.900 -0.176 0.000 1.137 256 Y CA 1.503 59.270 58.100 -0.555 0.000 1.181 256 Y CB -0.369 37.572 38.460 -0.864 0.000 0.989 256 Y HN 0.315 nan 8.280 nan 0.000 0.527 257 M N 0.195 119.771 119.600 -0.040 0.000 2.117 257 M HA -0.113 4.367 4.480 0.001 0.000 0.262 257 M C 2.234 178.495 176.300 -0.066 0.000 1.065 257 M CA 2.008 57.264 55.300 -0.073 0.000 1.114 257 M CB -0.716 31.816 32.600 -0.114 0.000 1.361 257 M HN 0.254 nan 8.290 nan 0.000 0.408 258 A N -1.337 121.465 122.820 -0.030 0.000 1.908 258 A HA -0.246 4.075 4.320 0.001 0.000 0.218 258 A C 2.087 179.632 177.584 -0.064 0.000 1.181 258 A CA 2.256 54.285 52.037 -0.014 0.000 0.627 258 A CB -1.276 17.743 19.000 0.031 0.000 0.818 258 A HN 0.744 nan 8.150 nan 0.000 0.445 259 H N 0.015 118.970 119.070 -0.191 0.000 2.293 259 H HA -0.019 4.537 4.556 0.001 0.000 0.300 259 H C 1.726 176.880 175.328 -0.289 0.000 1.082 259 H CA 2.062 57.965 56.048 -0.242 0.000 1.308 259 H CB -0.315 29.244 29.762 -0.338 0.000 1.375 259 H HN 0.352 nan 8.280 nan 0.000 0.495 260 L N -0.246 120.738 121.223 -0.398 0.000 2.131 260 L HA -0.100 4.241 4.340 0.001 0.000 0.210 260 L C 2.037 178.575 176.870 -0.554 0.000 1.092 260 L CA 1.686 56.299 54.840 -0.378 0.000 0.759 260 L CB -0.441 41.555 42.059 -0.106 0.000 0.903 260 L HN 0.519 nan 8.230 nan 0.000 0.435 261 T N -4.897 109.362 114.554 -0.492 0.000 3.105 261 T HA 0.105 4.455 4.350 0.001 0.000 0.253 261 T C 0.837 175.309 174.700 -0.380 0.000 1.047 261 T CA -0.093 61.633 62.100 -0.624 0.000 0.944 261 T CB -0.191 68.455 68.868 -0.370 0.000 1.016 261 T HN 0.270 nan 8.240 nan 0.000 0.544 262 N N 2.246 120.755 118.700 -0.319 0.000 2.740 262 N HA -0.247 4.493 4.740 0.001 0.000 0.248 262 N C 0.181 175.639 175.510 -0.086 0.000 1.062 262 N CA 0.994 53.926 53.050 -0.197 0.000 0.704 262 N CB -2.066 36.309 38.487 -0.186 0.000 0.968 262 N HN 0.599 nan 8.380 nan 0.000 0.547 263 N N -2.535 116.132 118.700 -0.056 0.000 2.800 263 N HA -0.291 4.450 4.740 0.001 0.000 0.250 263 N C 0.557 176.106 175.510 0.064 0.000 1.078 263 N CA 1.278 54.333 53.050 0.008 0.000 0.804 263 N CB -1.642 36.852 38.487 0.012 0.000 1.135 263 N HN 0.645 nan 8.380 nan 0.000 0.565 264 Y N 0.181 120.429 120.300 -0.086 0.000 2.145 264 Y HA -0.056 4.495 4.550 0.001 0.000 0.286 264 Y C 0.182 176.183 175.900 0.169 0.000 1.145 264 Y CA 1.685 59.760 58.100 -0.042 0.000 1.148 264 Y CB 0.018 38.370 38.460 -0.180 0.000 0.981 264 Y HN 0.161 nan 8.280 nan 0.000 0.507 265 Y N 2.903 123.169 120.300 -0.056 0.000 2.595 265 Y HA 0.326 4.877 4.550 0.001 0.000 0.336 265 Y C 0.098 175.958 175.900 -0.068 0.000 0.996 265 Y CA -1.815 56.222 58.100 -0.104 0.000 1.260 265 Y CB -0.137 38.315 38.460 -0.014 0.000 1.108 265 Y HN -0.019 nan 8.280 nan 0.000 0.509 266 K N 1.607 122.047 120.400 0.067 0.000 2.319 266 K HA 0.449 4.770 4.320 0.001 0.000 0.265 266 K C 0.179 176.784 176.600 0.008 0.000 1.000 266 K CA -0.325 55.980 56.287 0.029 0.000 0.943 266 K CB 0.759 33.264 32.500 0.009 0.000 0.950 266 K HN 0.656 nan 8.250 nan 0.000 0.485 267 A N 4.724 127.559 122.820 0.025 0.000 2.376 267 A HA 0.229 4.550 4.320 0.001 0.000 0.298 267 A C -2.091 175.518 177.584 0.042 0.000 1.271 267 A CA -1.438 50.613 52.037 0.023 0.000 0.926 267 A CB -0.386 18.660 19.000 0.077 0.000 1.141 267 A HN 0.394 nan 8.150 nan 0.000 0.539 268 P HA 0.184 nan 4.420 nan 0.000 0.271 268 P C -0.369 177.083 177.300 0.254 0.000 1.216 268 P CA 0.102 63.252 63.100 0.083 0.000 0.776 268 P CB 0.714 32.425 31.700 0.018 0.000 0.881 269 I N 4.789 125.485 120.570 0.209 0.000 2.471 269 I HA 0.166 4.337 4.170 0.001 0.000 0.286 269 I C 1.173 177.486 176.117 0.327 0.000 1.079 269 I CA 0.127 61.562 61.300 0.224 0.000 1.398 269 I CB 0.062 38.148 38.000 0.142 0.000 1.403 269 I HN 0.526 nan 8.210 nan 0.000 0.530 270 H N 6.236 125.411 119.070 0.175 0.000 2.990 270 H HA 0.763 5.320 4.556 0.001 0.000 0.343 270 H C -1.350 174.139 175.328 0.270 0.000 1.270 270 H CA -1.294 54.892 56.048 0.230 0.000 1.118 270 H CB 1.677 31.567 29.762 0.214 0.000 1.861 270 H HN 0.670 nan 8.280 nan 0.000 0.544 271 R N 0.140 120.844 120.500 0.340 0.000 2.734 271 R HA 0.645 4.985 4.340 0.001 0.000 0.271 271 R C -1.981 174.473 176.300 0.257 0.000 1.021 271 R CA -1.057 55.237 56.100 0.324 0.000 0.893 271 R CB 1.726 32.164 30.300 0.231 0.000 1.244 271 R HN 0.265 nan 8.270 nan 0.000 0.464 272 V N 2.077 122.141 119.914 0.250 0.000 2.378 272 V HA 0.326 4.447 4.120 0.001 0.000 0.288 272 V C -0.052 176.092 176.094 0.083 0.000 1.016 272 V CA -0.893 61.488 62.300 0.135 0.000 0.840 272 V CB 1.462 33.366 31.823 0.135 0.000 0.994 272 V HN 0.617 nan 8.190 nan 0.000 0.431 273 K N 3.113 123.525 120.400 0.021 0.000 2.355 273 K HA 0.083 4.404 4.320 0.001 0.000 0.270 273 K C -0.307 176.303 176.600 0.017 0.000 1.003 273 K CA -0.327 55.973 56.287 0.022 0.000 0.957 273 K CB 0.971 33.459 32.500 -0.021 0.000 0.939 273 K HN 0.697 nan 8.250 nan 0.000 0.482 274 W N 3.864 125.106 121.300 -0.097 0.000 2.303 274 W HA 0.222 4.883 4.660 0.002 0.000 0.318 274 W C -1.136 175.284 176.519 -0.164 0.000 1.362 274 W CA -0.184 57.072 57.345 -0.147 0.000 1.234 274 W CB 0.423 29.781 29.460 -0.170 0.000 1.248 274 W HN 0.113 nan 8.180 nan 0.000 0.546 275 V N 7.150 126.497 119.914 -0.944 0.000 2.686 275 V HA 0.118 4.238 4.120 0.001 0.000 0.306 275 V C -0.300 175.195 176.094 -0.997 0.000 1.065 275 V CA -1.209 60.518 62.300 -0.955 0.000 0.894 275 V CB 1.714 33.270 31.823 -0.445 0.000 1.004 275 V HN 0.511 nan 8.190 nan 0.000 0.424 276 N N 3.453 121.562 118.700 -0.984 0.000 2.968 276 N HA 0.573 5.314 4.740 0.001 0.000 0.271 276 N C -0.431 175.111 175.510 0.052 0.000 1.174 276 N CA 0.220 53.058 53.050 -0.353 0.000 1.096 276 N CB 0.577 38.949 38.487 -0.192 0.000 1.403 276 N HN 0.975 nan 8.380 nan 0.000 0.522 277 A N 1.537 124.406 122.820 0.081 0.000 2.520 277 A HA 0.403 4.724 4.320 0.001 0.000 0.298 277 A C -0.742 176.944 177.584 0.169 0.000 1.051 277 A CA -0.787 51.321 52.037 0.118 0.000 0.690 277 A CB 1.022 20.013 19.000 -0.015 0.000 1.281 277 A HN 0.403 nan 8.150 nan 0.000 0.402 278 E N 1.548 121.851 120.200 0.171 0.000 2.220 278 E HA 0.423 4.774 4.350 0.001 0.000 0.272 278 E C 0.280 176.951 176.600 0.118 0.000 1.099 278 E CA 0.370 56.864 56.400 0.156 0.000 0.907 278 E CB 0.045 29.821 29.700 0.127 0.000 1.022 278 E HN 0.620 nan 8.360 nan 0.000 0.428 279 R N 2.335 122.924 120.500 0.148 0.000 2.766 279 R HA 0.491 4.831 4.340 0.001 0.000 0.270 279 R C -0.943 175.475 176.300 0.197 0.000 1.035 279 R CA -1.060 55.123 56.100 0.138 0.000 0.911 279 R CB 1.063 31.410 30.300 0.079 0.000 1.243 279 R HN 0.368 nan 8.270 nan 0.000 0.460 280 Q N 0.396 120.314 119.800 0.197 0.000 2.365 280 Q HA 0.446 4.787 4.340 0.001 0.000 0.269 280 Q C -1.386 174.747 176.000 0.222 0.000 1.061 280 Q CA -0.976 54.982 55.803 0.258 0.000 0.816 280 Q CB 2.633 31.562 28.738 0.320 0.000 1.325 280 Q HN 0.558 nan 8.270 nan 0.000 0.446 281 S N 2.945 118.803 115.700 0.263 0.000 2.756 281 S HA 0.502 4.973 4.470 0.001 0.000 0.303 281 S C -1.140 173.584 174.600 0.207 0.000 1.135 281 S CA -0.532 57.792 58.200 0.206 0.000 1.066 281 S CB 0.229 63.591 63.200 0.270 0.000 1.008 281 S HN 0.545 nan 8.310 nan 0.000 0.482 282 L N 6.800 128.152 121.223 0.215 0.000 2.502 282 L HA 0.443 4.784 4.340 0.001 0.000 0.247 282 L C -2.346 174.625 176.870 0.169 0.000 1.180 282 L CA -1.729 53.247 54.840 0.228 0.000 0.956 282 L CB 1.127 43.359 42.059 0.289 0.000 1.282 282 L HN 0.413 nan 8.230 nan 0.000 0.470 283 P HA 0.131 nan 4.420 nan 0.000 0.278 283 P C -1.074 176.107 177.300 -0.199 0.000 1.238 283 P CA -0.228 62.749 63.100 -0.205 0.000 0.794 283 P CB 1.374 32.722 31.700 -0.588 0.000 0.955 284 F N 3.070 122.773 119.950 -0.411 0.000 2.427 284 F HA 0.463 4.992 4.527 0.003 0.000 0.348 284 F C -1.147 174.356 175.800 -0.496 0.000 1.125 284 F CA -1.381 56.389 58.000 -0.385 0.000 0.989 284 F CB 0.491 39.323 39.000 -0.280 0.000 1.165 284 F HN 0.045 nan 8.300 nan 0.000 0.442 285 F N 6.054 125.741 119.950 -0.440 0.000 2.390 285 F HA 0.353 4.881 4.527 0.002 0.000 0.361 285 F C 0.025 175.420 175.800 -0.676 0.000 1.124 285 F CA -0.837 56.924 58.000 -0.398 0.000 1.149 285 F CB 0.841 39.721 39.000 -0.200 0.000 1.160 285 F HN 0.065 nan 8.300 nan 0.000 0.501 286 V N 5.258 124.912 119.914 -0.434 0.000 2.370 286 V HA 0.144 4.265 4.120 0.001 0.000 0.257 286 V C -0.060 175.822 176.094 -0.353 0.000 1.064 286 V CA -0.340 61.630 62.300 -0.550 0.000 0.975 286 V CB -0.473 30.984 31.823 -0.610 0.000 1.067 286 V HN 0.610 nan 8.190 nan 0.000 0.485 287 N N 4.510 123.043 118.700 -0.278 0.000 2.370 287 N HA 0.623 5.364 4.740 0.001 0.000 0.303 287 N C -0.187 175.035 175.510 -0.480 0.000 1.103 287 N CA -0.624 52.176 53.050 -0.416 0.000 0.848 287 N CB 2.438 40.897 38.487 -0.047 0.000 1.235 287 N HN 0.354 nan 8.380 nan 0.000 0.496 288 L N -0.103 120.460 121.223 -1.100 0.000 2.855 288 L HA 0.511 4.852 4.340 0.001 0.000 0.204 288 L C 1.609 178.405 176.870 -0.123 0.000 1.206 288 L CA -0.832 53.737 54.840 -0.452 0.000 0.942 288 L CB -0.060 41.691 42.059 -0.513 0.000 1.832 288 L HN 0.451 nan 8.230 nan 0.000 0.522 289 G N -2.028 106.828 108.800 0.092 0.000 2.562 289 G HA2 0.089 4.049 3.960 0.001 0.000 0.275 289 G HA3 0.089 4.049 3.960 0.001 0.000 0.275 289 G C 0.009 175.087 174.900 0.297 0.000 1.196 289 G CA -0.168 45.080 45.100 0.246 0.000 0.908 289 G HN 0.560 nan 8.290 nan 0.000 0.524 290 Y N -0.399 120.055 120.300 0.257 0.000 2.224 290 Y HA -0.116 4.435 4.550 0.001 0.000 0.289 290 Y C 1.990 178.012 175.900 0.202 0.000 1.146 290 Y CA 2.255 60.507 58.100 0.253 0.000 1.182 290 Y CB 0.442 39.108 38.460 0.344 0.000 0.983 290 Y HN 0.412 nan 8.280 nan 0.000 0.524 291 D N -0.768 119.801 120.400 0.282 0.000 2.349 291 D HA 0.067 4.707 4.640 0.001 0.000 0.214 291 D C 0.189 176.570 176.300 0.136 0.000 1.063 291 D CA 0.239 54.341 54.000 0.170 0.000 0.847 291 D CB 0.052 40.975 40.800 0.206 0.000 0.933 291 D HN 0.068 nan 8.370 nan 0.000 0.513 292 S N 0.382 116.172 115.700 0.149 0.000 2.537 292 S HA 0.220 4.691 4.470 0.001 0.000 0.286 292 S C 0.228 174.850 174.600 0.036 0.000 1.299 292 S CA -0.200 58.060 58.200 0.099 0.000 1.067 292 S CB 1.505 64.744 63.200 0.065 0.000 0.864 292 S HN -0.087 nan 8.310 nan 0.000 0.494 293 V N 5.022 124.919 119.914 -0.028 0.000 2.577 293 V HA 0.440 4.560 4.120 0.001 0.000 0.303 293 V C -0.352 175.692 176.094 -0.083 0.000 1.042 293 V CA -0.568 61.752 62.300 0.032 0.000 0.872 293 V CB 1.640 33.502 31.823 0.064 0.000 0.998 293 V HN 0.768 nan 8.190 nan 0.000 0.423 294 I N 3.159 123.734 120.570 0.008 0.000 2.354 294 I HA 0.379 4.549 4.170 0.001 0.000 0.292 294 I C -0.410 175.751 176.117 0.074 0.000 0.989 294 I CA -0.636 60.641 61.300 -0.038 0.000 1.188 294 I CB 1.778 39.770 38.000 -0.014 0.000 1.342 294 I HN 0.532 nan 8.210 nan 0.000 0.457 295 D N 8.375 128.831 120.400 0.093 0.000 2.417 295 D HA 0.158 4.799 4.640 0.001 0.000 0.250 295 D C -2.199 174.213 176.300 0.187 0.000 1.166 295 D CA -0.945 53.125 54.000 0.117 0.000 0.881 295 D CB 0.619 41.480 40.800 0.103 0.000 1.164 295 D HN 0.161 nan 8.370 nan 0.000 0.467 296 P HA 0.148 nan 4.420 nan 0.000 0.269 296 P C -0.572 176.803 177.300 0.124 0.000 1.209 296 P CA -0.090 62.997 63.100 -0.021 0.000 0.776 296 P CB 0.362 31.895 31.700 -0.278 0.000 0.876 297 F N -1.127 118.766 119.950 -0.096 0.000 2.692 297 F HA 0.752 5.279 4.527 0.001 0.000 0.320 297 F C -1.269 174.451 175.800 -0.132 0.000 1.123 297 F CA -1.210 56.731 58.000 -0.099 0.000 0.961 297 F CB 1.239 40.184 39.000 -0.092 0.000 1.383 297 F HN 0.048 nan 8.300 nan 0.000 0.483 298 D N 1.102 121.469 120.400 -0.054 0.000 2.386 298 D HA 0.395 5.035 4.640 0.001 0.000 0.247 298 D C -2.345 173.864 176.300 -0.151 0.000 1.336 298 D CA -2.198 51.690 54.000 -0.187 0.000 0.976 298 D CB 2.012 42.733 40.800 -0.131 0.000 1.257 298 D HN 0.222 nan 8.370 nan 0.000 0.570 299 P HA 0.053 nan 4.420 nan 0.000 0.239 299 P C 0.872 177.894 177.300 -0.463 0.000 1.184 299 P CA 0.372 63.240 63.100 -0.386 0.000 0.760 299 P CB 0.290 31.595 31.700 -0.657 0.000 0.884 300 R N -0.689 119.581 120.500 -0.383 0.000 2.276 300 R HA 0.094 4.435 4.340 0.001 0.000 0.196 300 R C 0.478 176.714 176.300 -0.107 0.000 0.961 300 R CA 0.340 56.319 56.100 -0.203 0.000 1.024 300 R CB 0.097 30.335 30.300 -0.103 0.000 0.940 300 R HN 0.197 nan 8.270 nan 0.000 0.480 301 E N 0.600 120.740 120.200 -0.099 0.000 2.197 301 E HA 0.134 4.484 4.350 0.001 0.000 0.281 301 E C -1.842 174.723 176.600 -0.059 0.000 0.995 301 E CA -2.373 53.989 56.400 -0.063 0.000 0.808 301 E CB 1.295 30.963 29.700 -0.054 0.000 1.093 301 E HN -0.169 nan 8.360 nan 0.000 0.394 302 P HA -0.223 nan 4.420 nan 0.000 0.219 302 P C 0.707 177.981 177.300 -0.042 0.000 1.158 302 P CA 1.603 64.679 63.100 -0.041 0.000 0.895 302 P CB 0.231 31.913 31.700 -0.031 0.000 0.792 303 N N -1.905 116.774 118.700 -0.036 0.000 2.322 303 N HA 0.104 4.845 4.740 0.001 0.000 0.194 303 N C 1.168 176.660 175.510 -0.030 0.000 1.126 303 N CA 0.644 53.674 53.050 -0.032 0.000 0.845 303 N CB -1.025 37.448 38.487 -0.024 0.000 0.976 303 N HN 0.200 nan 8.380 nan 0.000 0.475 304 G N -0.010 108.771 108.800 -0.032 0.000 2.186 304 G HA2 -0.375 3.585 3.960 0.001 0.000 0.266 304 G HA3 -0.375 3.585 3.960 0.001 0.000 0.266 304 G C -0.162 174.754 174.900 0.027 0.000 0.982 304 G CA 0.714 45.811 45.100 -0.004 0.000 0.670 304 G HN 0.525 nan 8.290 nan 0.000 0.533 305 K N 0.551 120.951 120.400 0.001 0.000 2.185 305 K HA 0.540 4.861 4.320 0.001 0.000 0.271 305 K C 0.507 177.099 176.600 -0.014 0.000 1.013 305 K CA 0.337 56.627 56.287 0.005 0.000 0.943 305 K CB 1.336 33.834 32.500 -0.003 0.000 0.998 305 K HN 0.395 nan 8.250 nan 0.000 0.468 306 S N 0.518 116.206 115.700 -0.020 0.000 2.566 306 S HA 0.276 4.747 4.470 0.001 0.000 0.298 306 S C -0.451 174.122 174.600 -0.045 0.000 1.083 306 S CA -0.899 57.267 58.200 -0.057 0.000 0.978 306 S CB 1.417 64.552 63.200 -0.108 0.000 1.073 306 S HN 0.473 nan 8.310 nan 0.000 0.491 307 D N 1.512 121.884 120.400 -0.047 0.000 2.561 307 D HA 0.243 4.884 4.640 0.001 0.000 0.232 307 D C 0.007 176.291 176.300 -0.028 0.000 1.198 307 D CA 0.057 54.040 54.000 -0.028 0.000 0.826 307 D CB 0.090 40.879 40.800 -0.018 0.000 0.992 307 D HN 0.393 nan 8.370 nan 0.000 0.490 308 R N 0.688 121.152 120.500 -0.059 0.000 2.604 308 R HA 0.300 4.641 4.340 0.001 0.000 0.287 308 R C 0.259 176.556 176.300 -0.005 0.000 0.970 308 R CA -0.696 55.374 56.100 -0.051 0.000 0.946 308 R CB 1.832 31.988 30.300 -0.240 0.000 1.127 308 R HN -0.077 nan 8.270 nan 0.000 0.473 309 E N 2.508 122.760 120.200 0.087 0.000 2.277 309 E HA 0.250 4.601 4.350 0.001 0.000 0.274 309 E C -2.238 174.459 176.600 0.162 0.000 1.022 309 E CA -2.235 54.221 56.400 0.093 0.000 0.853 309 E CB 0.939 30.686 29.700 0.078 0.000 1.086 309 E HN 0.262 nan 8.360 nan 0.000 0.397 310 P HA 0.027 nan 4.420 nan 0.000 0.266 310 P C -0.679 176.696 177.300 0.125 0.000 1.195 310 P CA -0.107 63.068 63.100 0.125 0.000 0.768 310 P CB 0.339 32.089 31.700 0.082 0.000 0.838 311 L N 2.777 124.083 121.223 0.139 0.000 2.406 311 L HA 0.453 4.794 4.340 0.001 0.000 0.272 311 L C -0.132 176.835 176.870 0.163 0.000 0.980 311 L CA -0.488 54.405 54.840 0.088 0.000 0.831 311 L CB 1.572 43.602 42.059 -0.048 0.000 1.253 311 L HN 0.407 nan 8.230 nan 0.000 0.406 312 S N 3.232 118.979 115.700 0.079 0.000 2.585 312 S HA 0.099 4.570 4.470 0.001 0.000 0.273 312 S C 0.963 175.566 174.600 0.005 0.000 1.339 312 S CA 0.015 58.244 58.200 0.049 0.000 1.028 312 S CB 0.360 63.535 63.200 -0.043 0.000 0.906 312 S HN 0.676 nan 8.310 nan 0.000 0.528 313 Y N 2.850 123.071 120.300 -0.132 0.000 2.242 313 Y HA 0.090 4.641 4.550 0.002 0.000 0.291 313 Y C 2.355 178.164 175.900 -0.152 0.000 1.137 313 Y CA 1.912 59.851 58.100 -0.269 0.000 1.181 313 Y CB -0.883 37.358 38.460 -0.365 0.000 0.989 313 Y HN 0.896 nan 8.280 nan 0.000 0.527 314 G N -0.480 108.202 108.800 -0.197 0.000 2.422 314 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 314 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 314 G C 1.316 176.003 174.900 -0.356 0.000 1.146 314 G CA 1.186 45.995 45.100 -0.484 0.000 0.769 314 G HN 0.319 nan 8.290 nan 0.000 0.547 315 D N -0.530 119.693 120.400 -0.295 0.000 2.097 315 D HA -0.132 4.509 4.640 0.001 0.000 0.195 315 D C 1.941 178.168 176.300 -0.120 0.000 0.989 315 D CA 0.863 54.772 54.000 -0.152 0.000 0.827 315 D CB -0.445 40.298 40.800 -0.096 0.000 0.966 315 D HN 0.365 nan 8.370 nan 0.000 0.456 316 Y N 1.095 121.237 120.300 -0.264 0.000 2.114 316 Y HA -0.228 4.322 4.550 0.001 0.000 0.282 316 Y C 2.136 177.859 175.900 -0.296 0.000 1.165 316 Y CA 1.317 59.239 58.100 -0.296 0.000 1.148 316 Y CB -0.510 37.694 38.460 -0.427 0.000 0.972 316 Y HN -0.025 nan 8.280 nan 0.000 0.504 317 L N 0.989 121.955 121.223 -0.428 0.000 2.044 317 L HA -0.189 4.152 4.340 0.001 0.000 0.205 317 L C 2.626 179.348 176.870 -0.247 0.000 1.075 317 L CA 2.206 56.824 54.840 -0.371 0.000 0.747 317 L CB -1.083 40.932 42.059 -0.074 0.000 0.903 317 L HN 0.547 nan 8.230 nan 0.000 0.435 318 Q N -1.220 118.499 119.800 -0.134 0.000 2.096 318 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 318 Q C 1.726 177.652 176.000 -0.124 0.000 0.982 318 Q CA 1.881 57.642 55.803 -0.071 0.000 0.850 318 Q CB -0.789 27.959 28.738 0.017 0.000 0.901 318 Q HN 0.466 nan 8.270 nan 0.000 0.422 319 N N 1.292 119.891 118.700 -0.169 0.000 2.120 319 N HA -0.087 4.654 4.740 0.001 0.000 0.188 319 N C 1.942 177.321 175.510 -0.219 0.000 1.024 319 N CA 1.613 54.562 53.050 -0.168 0.000 0.852 319 N CB -0.763 37.630 38.487 -0.157 0.000 1.003 319 N HN 0.487 nan 8.380 nan 0.000 0.424 320 G N 0.584 109.171 108.800 -0.355 0.000 2.422 320 G HA2 -0.105 3.855 3.960 0.001 0.000 0.218 320 G HA3 -0.105 3.855 3.960 0.001 0.000 0.218 320 G C 1.425 176.179 174.900 -0.244 0.000 1.140 320 G CA 0.202 45.085 45.100 -0.362 0.000 0.775 320 G HN 0.238 nan 8.290 nan 0.000 0.545 321 L N 0.798 121.895 121.223 -0.210 0.000 2.395 321 L HA 0.077 4.418 4.340 0.001 0.000 0.218 321 L C 1.390 178.200 176.870 -0.099 0.000 1.130 321 L CA -0.410 54.344 54.840 -0.143 0.000 0.826 321 L CB -0.363 41.629 42.059 -0.112 0.000 0.941 321 L HN 0.003 nan 8.230 nan 0.000 0.451 322 V N 0.000 119.853 119.914 -0.101 0.000 2.409 322 V HA 0.000 4.121 4.120 0.001 0.000 0.244 322 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 322 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556