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_B 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 0.000 175.529 175.510 0.032 0.000 1.280 2 N CA 0.000 53.064 53.050 0.024 0.000 0.885 2 N CB 0.000 38.502 38.487 0.026 0.000 1.341 3 R N 2.285 122.801 120.500 0.027 0.000 2.115 3 R HA -0.020 4.286 4.340 -0.058 0.000 0.230 3 R C 1.753 178.080 176.300 0.046 0.000 1.111 3 R CA 1.271 57.389 56.100 0.030 0.000 0.976 3 R CB 0.029 30.339 30.300 0.018 0.000 0.870 3 R HN 0.536 nan 8.270 nan 0.000 0.445 4 L N 0.957 122.207 121.223 0.045 0.000 2.044 4 L HA -0.059 4.247 4.340 -0.058 0.000 0.205 4 L C 2.477 179.412 176.870 0.107 0.000 1.075 4 L CA 1.690 56.567 54.840 0.061 0.000 0.747 4 L CB -0.575 41.502 42.059 0.031 0.000 0.903 4 L HN 0.095 nan 8.230 nan 0.000 0.435 5 R N -1.049 119.506 120.500 0.091 0.000 2.094 5 R HA -0.205 4.101 4.340 -0.058 0.000 0.239 5 R C 2.082 178.483 176.300 0.169 0.000 1.137 5 R CA 2.358 58.530 56.100 0.120 0.000 0.943 5 R CB -0.660 29.684 30.300 0.073 0.000 0.850 5 R HN 0.425 nan 8.270 nan 0.000 0.433 6 T N 0.506 115.126 114.554 0.110 0.000 2.580 6 T HA -0.246 4.069 4.350 -0.058 0.000 0.265 6 T C 1.894 176.656 174.700 0.103 0.000 1.063 6 T CA 2.328 64.483 62.100 0.091 0.000 1.170 6 T CB -0.522 68.380 68.868 0.057 0.000 0.863 6 T HN 0.624 nan 8.240 nan 0.000 0.418 7 S N 1.236 116.997 115.700 0.102 0.000 2.389 7 S HA -0.230 4.205 4.470 -0.058 0.000 0.231 7 S C 1.841 176.519 174.600 0.131 0.000 1.052 7 S CA 1.713 59.973 58.200 0.100 0.000 1.053 7 S CB -1.068 62.194 63.200 0.103 0.000 0.886 7 S HN 0.507 nan 8.310 nan 0.000 0.456 8 F N 2.370 122.341 119.950 0.035 0.000 2.128 8 F HA 0.048 4.540 4.527 -0.058 0.000 0.295 8 F C 2.824 178.637 175.800 0.022 0.000 1.100 8 F CA 1.560 59.581 58.000 0.036 0.000 1.260 8 F CB -0.460 38.571 39.000 0.052 0.000 1.009 8 F HN 0.131 nan 8.300 nan 0.000 0.476 9 Q N -0.281 119.620 119.800 0.169 0.000 2.181 9 Q HA -0.198 4.107 4.340 -0.058 0.000 0.205 9 Q C 1.676 177.655 176.000 -0.034 0.000 0.980 9 Q CA 1.079 56.918 55.803 0.060 0.000 0.862 9 Q CB -0.325 28.479 28.738 0.110 0.000 0.905 9 Q HN 0.474 nan 8.270 nan 0.000 0.429 10 Q N 0.227 120.015 119.800 -0.021 0.000 2.403 10 Q HA 0.030 4.335 4.340 -0.058 0.000 0.203 10 Q C 0.647 176.607 176.000 -0.067 0.000 0.932 10 Q CA 0.306 56.091 55.803 -0.031 0.000 0.945 10 Q CB -0.045 28.692 28.738 -0.002 0.000 1.045 10 Q HN 0.413 nan 8.270 nan 0.000 0.511 11 T N -1.871 112.603 114.554 -0.133 0.000 2.868 11 T HA 0.212 4.528 4.350 -0.058 0.000 0.292 11 T C 1.200 175.809 174.700 -0.152 0.000 1.028 11 T CA 0.064 62.069 62.100 -0.160 0.000 1.059 11 T CB 1.240 69.951 68.868 -0.262 0.000 0.991 11 T HN 0.204 nan 8.240 nan 0.000 0.531 12 T N -1.982 112.499 114.554 -0.122 0.000 3.069 12 T HA 0.500 4.815 4.350 -0.058 0.000 0.252 12 T C 0.734 175.367 174.700 -0.111 0.000 1.053 12 T CA -0.036 62.007 62.100 -0.096 0.000 0.964 12 T CB -0.249 68.580 68.868 -0.064 0.000 1.005 12 T HN 1.181 nan 8.240 nan 0.000 0.532 13 G N 0.049 108.752 108.800 -0.162 0.000 2.703 13 G HA2 0.584 4.510 3.960 -0.058 0.000 0.294 13 G HA3 0.584 4.510 3.960 -0.058 0.000 0.294 13 G C -2.241 172.506 174.900 -0.255 0.000 1.451 13 G CA -0.953 44.044 45.100 -0.172 0.000 0.869 13 G HN 0.240 nan 8.290 nan 0.000 0.516 14 Q N -0.665 119.000 119.800 -0.226 0.000 2.456 14 Q HA 0.483 4.788 4.340 -0.058 0.000 0.284 14 Q C 0.990 176.910 176.000 -0.134 0.000 1.061 14 Q CA -0.832 54.824 55.803 -0.246 0.000 0.799 14 Q CB 2.502 31.088 28.738 -0.253 0.000 1.445 14 Q HN 0.653 nan 8.270 nan 0.000 0.411 15 I N -2.289 118.227 120.570 -0.090 0.000 3.226 15 I HA 0.180 4.315 4.170 -0.058 0.000 0.277 15 I C 0.448 176.668 176.117 0.172 0.000 1.243 15 I CA 0.017 61.372 61.300 0.090 0.000 1.459 15 I CB 0.301 38.393 38.000 0.153 0.000 1.093 15 I HN 0.367 nan 8.210 nan 0.000 0.453 16 S N 0.578 116.359 115.700 0.135 0.000 2.537 16 S HA 0.824 5.260 4.470 -0.058 0.000 0.301 16 S C 0.243 174.868 174.600 0.041 0.000 1.092 16 S CA -0.009 58.247 58.200 0.092 0.000 1.048 16 S CB 1.496 64.779 63.200 0.139 0.000 1.053 16 S HN 0.932 nan 8.310 nan 0.000 0.501 17 G N 1.546 110.287 108.800 -0.098 0.000 2.693 17 G HA2 -0.160 3.765 3.960 -0.058 0.000 0.226 17 G HA3 -0.160 3.765 3.960 -0.058 0.000 0.226 17 G C -0.070 174.670 174.900 -0.268 0.000 1.354 17 G CA 0.039 45.043 45.100 -0.160 0.000 0.873 17 G HN 0.942 nan 8.290 nan 0.000 0.562 18 H N 1.028 120.093 119.070 -0.008 0.000 2.755 18 H HA 0.430 4.951 4.556 -0.058 0.000 0.273 18 H C 1.458 176.798 175.328 0.020 0.000 1.055 18 H CA 1.579 57.624 56.048 -0.004 0.000 1.191 18 H CB 0.838 30.597 29.762 -0.005 0.000 1.536 18 H HN 1.948 nan 8.280 nan 0.000 0.529 19 G N 1.178 110.044 108.800 0.110 0.000 2.362 19 G HA2 -0.170 3.755 3.960 -0.058 0.000 0.517 19 G HA3 -0.170 3.755 3.960 -0.058 0.000 0.517 19 G C -1.209 173.733 174.900 0.070 0.000 1.256 19 G CA -1.119 44.021 45.100 0.066 0.000 1.027 19 G HN 0.043 nan 8.290 nan 0.000 0.491 20 K N 0.347 120.775 120.400 0.047 0.000 2.412 20 K HA 0.357 4.643 4.320 -0.058 0.000 0.281 20 K C 0.956 177.591 176.600 0.058 0.000 1.027 20 K CA -0.012 56.305 56.287 0.050 0.000 0.989 20 K CB 0.575 33.094 32.500 0.032 0.000 0.935 20 K HN 0.539 nan 8.250 nan 0.000 0.475 21 R N 3.698 124.236 120.500 0.063 0.000 2.429 21 R HA 0.044 4.350 4.340 -0.058 0.000 0.302 21 R C -0.794 175.533 176.300 0.044 0.000 1.268 21 R CA -0.165 55.968 56.100 0.055 0.000 1.090 21 R CB -0.546 29.791 30.300 0.061 0.000 1.102 21 R HN 0.778 nan 8.270 nan 0.000 0.522 22 N N 0.472 119.198 118.700 0.043 0.000 2.831 22 N HA 0.078 4.784 4.740 -0.058 0.000 0.276 22 N C 0.400 175.935 175.510 0.041 0.000 1.416 22 N CA -0.921 52.151 53.050 0.037 0.000 0.799 22 N CB 0.631 39.138 38.487 0.034 0.000 1.554 22 N HN -0.086 nan 8.380 nan 0.000 0.541 23 V N 0.051 119.983 119.914 0.031 0.000 2.490 23 V HA -0.090 3.996 4.120 -0.058 0.000 0.250 23 V C 2.302 178.422 176.094 0.043 0.000 1.061 23 V CA 2.442 64.759 62.300 0.028 0.000 1.064 23 V CB -1.378 30.450 31.823 0.009 0.000 0.670 23 V HN 0.894 nan 8.190 nan 0.000 0.461 24 G N 0.092 108.920 108.800 0.047 0.000 2.503 24 G HA2 -0.255 3.671 3.960 -0.058 0.000 0.221 24 G HA3 -0.255 3.671 3.960 -0.058 0.000 0.221 24 G C 1.628 176.585 174.900 0.095 0.000 1.131 24 G CA 1.348 46.483 45.100 0.059 0.000 0.756 24 G HN 0.431 nan 8.290 nan 0.000 0.572 25 V N 0.462 120.443 119.914 0.112 0.000 2.469 25 V HA -0.162 3.923 4.120 -0.058 0.000 0.251 25 V C 2.629 178.876 176.094 0.255 0.000 1.064 25 V CA 1.712 64.121 62.300 0.182 0.000 1.066 25 V CB -0.429 31.441 31.823 0.078 0.000 0.667 25 V HN 0.374 nan 8.190 nan 0.000 0.461 26 L N -0.072 121.257 121.223 0.177 0.000 2.068 26 L HA -0.029 4.276 4.340 -0.058 0.000 0.204 26 L C 2.387 179.375 176.870 0.196 0.000 1.076 26 L CA 1.835 56.799 54.840 0.208 0.000 0.753 26 L CB -0.629 41.488 42.059 0.096 0.000 0.910 26 L HN 0.150 nan 8.230 nan 0.000 0.439 27 K N -1.100 119.357 120.400 0.097 0.000 2.097 27 K HA -0.121 4.165 4.320 -0.058 0.000 0.206 27 K C 1.874 178.490 176.600 0.026 0.000 1.049 27 K CA 1.785 58.112 56.287 0.066 0.000 0.933 27 K CB -0.436 32.081 32.500 0.029 0.000 0.717 27 K HN 0.372 nan 8.250 nan 0.000 0.442 28 T N 1.250 115.801 114.554 -0.005 0.000 2.720 28 T HA -0.174 4.142 4.350 -0.058 0.000 0.268 28 T C 2.016 176.413 174.700 -0.504 0.000 1.037 28 T CA 1.527 63.544 62.100 -0.137 0.000 1.144 28 T CB -0.257 68.595 68.868 -0.027 0.000 0.864 28 T HN 0.349 nan 8.240 nan 0.000 0.444 29 A N 0.244 122.743 122.820 -0.534 0.000 2.015 29 A HA 0.074 4.359 4.320 -0.058 0.000 0.219 29 A C 1.746 178.989 177.584 -0.567 0.000 1.163 29 A CA 1.101 52.576 52.037 -0.936 0.000 0.646 29 A CB -0.705 18.049 19.000 -0.410 0.000 0.806 29 A HN 0.509 nan 8.150 nan 0.000 0.448 30 F N -0.829 118.976 119.950 -0.242 0.000 2.749 30 F HA 0.290 4.782 4.527 -0.058 0.000 0.300 30 F C 2.393 178.130 175.800 -0.105 0.000 1.103 30 F CA 0.161 58.088 58.000 -0.121 0.000 1.342 30 F CB -0.029 38.936 39.000 -0.059 0.000 1.098 30 F HN 0.235 nan 8.300 nan 0.000 0.586 31 A N 0.248 123.056 122.820 -0.021 0.000 1.948 31 A HA -0.132 4.153 4.320 -0.058 0.000 0.220 31 A C 2.212 179.797 177.584 0.001 0.000 1.177 31 A CA 1.976 54.010 52.037 -0.005 0.000 0.636 31 A CB -0.912 18.070 19.000 -0.030 0.000 0.815 31 A HN 0.253 nan 8.150 nan 0.000 0.449 32 A N -1.126 121.680 122.820 -0.022 0.000 2.387 32 A HA 0.511 4.796 4.320 -0.058 0.000 0.234 32 A C 0.354 177.929 177.584 -0.015 0.000 1.253 32 A CA -0.048 51.986 52.037 -0.006 0.000 0.894 32 A CB 0.001 19.008 19.000 0.011 0.000 0.963 32 A HN 0.214 nan 8.150 nan 0.000 0.508 33 V N 1.438 121.340 119.914 -0.020 0.000 2.432 33 V HA 0.503 4.588 4.120 -0.058 0.000 0.275 33 V C 0.881 176.986 176.094 0.019 0.000 1.043 33 V CA -0.610 61.677 62.300 -0.022 0.000 0.925 33 V CB 0.730 32.508 31.823 -0.075 0.000 0.985 33 V HN 0.488 nan 8.190 nan 0.000 0.466 34 A N 3.467 126.286 122.820 -0.002 0.000 2.540 34 A HA 0.097 4.382 4.320 -0.058 0.000 0.239 34 A C 1.224 178.807 177.584 -0.002 0.000 1.061 34 A CA -0.192 51.843 52.037 -0.003 0.000 0.758 34 A CB -0.083 18.907 19.000 -0.015 0.000 0.991 34 A HN 0.902 nan 8.150 nan 0.000 0.502 35 D N 1.273 121.672 120.400 -0.001 0.000 2.203 35 D HA -0.106 4.499 4.640 -0.058 0.000 0.199 35 D C 0.715 176.990 176.300 -0.041 0.000 0.997 35 D CA 1.717 55.708 54.000 -0.014 0.000 0.863 35 D CB 0.004 40.796 40.800 -0.014 0.000 0.928 35 D HN 0.789 nan 8.370 nan 0.000 0.458 39 S N 1.329 116.890 115.700 -0.232 0.000 2.584 39 S HA 0.385 4.821 4.470 -0.058 0.000 0.270 39 S C 0.473 175.035 174.600 -0.064 0.000 1.346 39 S CA 0.256 58.329 58.200 -0.211 0.000 1.018 39 S CB 0.072 63.240 63.200 -0.053 0.000 0.899 39 S HN 0.981 nan 8.310 nan 0.000 0.542 40 D N 1.781 122.190 120.400 0.014 0.000 2.354 40 D HA 0.063 4.668 4.640 -0.058 0.000 0.238 40 D C -0.222 176.061 176.300 -0.029 0.000 1.250 40 D CA -0.024 53.977 54.000 0.002 0.000 0.911 40 D CB 0.207 41.009 40.800 0.004 0.000 1.163 40 D HN 0.619 nan 8.370 nan 0.000 0.456 41 Q N -0.003 119.776 119.800 -0.036 0.000 2.350 41 Q HA 0.185 4.491 4.340 -0.058 0.000 0.255 41 Q C -1.299 174.708 176.000 0.012 0.000 0.951 41 Q CA -0.837 54.912 55.803 -0.091 0.000 0.751 41 Q CB 0.366 29.101 28.738 -0.005 0.000 1.296 41 Q HN 0.411 nan 8.270 nan 0.000 0.453 42 Y N 2.270 122.583 120.300 0.022 0.000 2.981 42 Y HA -0.312 4.207 4.550 -0.052 0.000 0.204 42 Y C 1.208 177.114 175.900 0.010 0.000 1.265 42 Y CA 1.731 59.840 58.100 0.015 0.000 0.941 42 Y CB -1.671 36.795 38.460 0.011 0.000 1.254 42 Y HN 1.030 nan 8.280 nan 0.000 0.469 43 G N -1.389 107.475 108.800 0.106 0.000 2.225 43 G HA2 -0.234 3.691 3.960 -0.058 0.000 0.254 43 G HA3 -0.234 3.691 3.960 -0.058 0.000 0.254 43 G C 0.294 175.236 174.900 0.069 0.000 0.988 43 G CA 0.730 45.874 45.100 0.074 0.000 0.625 43 G HN 1.317 nan 8.290 nan 0.000 0.527 44 T N -2.841 111.757 114.554 0.073 0.000 2.864 44 T HA 0.927 5.242 4.350 -0.058 0.000 0.289 44 T C 1.048 175.775 174.700 0.045 0.000 1.082 44 T CA 0.652 62.790 62.100 0.062 0.000 1.009 44 T CB 2.113 71.020 68.868 0.065 0.000 1.234 44 T HN 2.257 nan 8.240 nan 0.000 0.526 45 G N 0.553 109.377 108.800 0.040 0.000 2.499 45 G HA2 0.330 4.256 3.960 -0.058 0.000 0.232 45 G HA3 0.330 4.256 3.960 -0.058 0.000 0.232 45 G C 0.227 175.138 174.900 0.017 0.000 1.251 45 G CA -0.111 45.005 45.100 0.026 0.000 0.917 45 G HN 1.898 nan 8.290 nan 0.000 0.580 46 A N -0.516 122.304 122.820 0.000 0.000 2.531 46 A HA 0.633 4.919 4.320 -0.058 0.000 0.236 46 A C 1.727 179.303 177.584 -0.014 0.000 1.062 46 A CA 1.615 53.645 52.037 -0.012 0.000 0.760 46 A CB -0.344 18.634 19.000 -0.037 0.000 0.995 46 A HN 2.115 nan 8.150 nan 0.000 0.501 47 I N -0.314 120.253 120.570 -0.006 0.000 4.452 47 I HA -0.379 3.757 4.170 -0.058 0.000 0.059 47 I C 1.694 177.818 176.117 0.011 0.000 0.601 47 I CA 1.602 62.896 61.300 -0.010 0.000 1.039 47 I CB -1.460 36.515 38.000 -0.042 0.000 0.930 47 I HN 0.713 nan 8.210 nan 0.000 0.165 48 I N 1.272 121.838 120.570 -0.008 0.000 2.233 48 I HA -0.224 3.911 4.170 -0.058 0.000 0.243 48 I C 2.358 178.546 176.117 0.117 0.000 1.093 48 I CA 2.048 63.350 61.300 0.004 0.000 1.380 48 I CB -0.111 37.879 38.000 -0.016 0.000 1.067 48 I HN 0.291 nan 8.210 nan 0.000 0.413 49 E N 0.791 121.047 120.200 0.093 0.000 2.051 49 E HA -0.203 4.113 4.350 -0.058 0.000 0.192 49 E C -0.606 176.067 176.600 0.122 0.000 0.991 49 E CA 1.455 57.919 56.400 0.107 0.000 0.799 49 E CB -1.202 28.542 29.700 0.074 0.000 0.748 49 E HN 0.494 nan 8.360 nan 0.000 0.449 50 P HA -0.161 nan 4.420 nan 0.000 0.217 50 P C 1.162 178.541 177.300 0.131 0.000 1.150 50 P CA 0.962 64.117 63.100 0.091 0.000 0.832 50 P CB -0.092 31.651 31.700 0.071 0.000 0.787 51 F N 1.021 121.004 119.950 0.054 0.000 2.102 51 F HA -0.161 4.331 4.527 -0.058 0.000 0.298 51 F C 2.087 178.039 175.800 0.254 0.000 1.105 51 F CA 1.650 59.729 58.000 0.132 0.000 1.239 51 F CB -0.473 38.540 39.000 0.021 0.000 0.991 51 F HN -0.105 nan 8.300 nan 0.000 0.474 52 E N -0.368 120.080 120.200 0.413 0.000 2.077 52 E HA -0.279 4.037 4.350 -0.058 0.000 0.193 52 E C 2.168 178.891 176.600 0.204 0.000 0.989 52 E CA 1.585 58.196 56.400 0.351 0.000 0.800 52 E CB -0.265 29.618 29.700 0.305 0.000 0.746 52 E HN 0.592 nan 8.360 nan 0.000 0.452 53 Q N 0.682 120.557 119.800 0.127 0.000 2.084 53 Q HA -0.181 4.124 4.340 -0.058 0.000 0.202 53 Q C 2.163 178.153 176.000 -0.018 0.000 0.978 53 Q CA 1.262 57.102 55.803 0.062 0.000 0.844 53 Q CB -0.094 28.670 28.738 0.044 0.000 0.898 53 Q HN 0.095 nan 8.270 nan 0.000 0.426 54 K N 0.316 120.654 120.400 -0.103 0.000 2.032 54 K HA -0.182 4.104 4.320 -0.058 0.000 0.209 54 K C 1.579 177.893 176.600 -0.477 0.000 1.048 54 K CA 1.521 57.611 56.287 -0.328 0.000 0.927 54 K CB -0.096 32.116 32.500 -0.480 0.000 0.712 54 K HN 0.094 nan 8.250 nan 0.000 0.441 55 F N 0.537 120.375 119.950 -0.186 0.000 2.367 55 F HA 0.089 4.581 4.527 -0.057 0.000 0.298 55 F C 2.355 178.169 175.800 0.024 0.000 1.094 55 F CA 0.676 58.620 58.000 -0.094 0.000 1.409 55 F CB -0.356 38.597 39.000 -0.078 0.000 1.064 55 F HN 0.135 nan 8.300 nan 0.000 0.528 56 A N 0.271 123.186 122.820 0.158 0.000 1.892 56 A HA -0.227 4.058 4.320 -0.058 0.000 0.218 56 A C 2.039 179.661 177.584 0.064 0.000 1.188 56 A CA 2.293 54.406 52.037 0.126 0.000 0.631 56 A CB -0.822 18.251 19.000 0.121 0.000 0.822 56 A HN 0.256 nan 8.150 nan 0.000 0.447 57 D N -0.379 120.023 120.400 0.003 0.000 2.097 57 D HA -0.092 4.513 4.640 -0.058 0.000 0.197 57 D C 2.147 178.435 176.300 -0.020 0.000 0.984 57 D CA 1.466 55.455 54.000 -0.019 0.000 0.826 57 D CB -0.603 40.163 40.800 -0.057 0.000 0.973 57 D HN 0.195 nan 8.370 nan 0.000 0.460 58 V N 1.217 121.089 119.914 -0.070 0.000 2.282 58 V HA -0.224 3.861 4.120 -0.058 0.000 0.249 58 V C 2.420 178.555 176.094 0.068 0.000 1.057 58 V CA 1.324 63.614 62.300 -0.017 0.000 1.032 58 V CB -0.413 31.351 31.823 -0.098 0.000 0.645 58 V HN 0.219 nan 8.190 nan 0.000 0.447 59 L N -0.416 120.862 121.223 0.090 0.000 2.591 59 L HA 0.347 4.653 4.340 -0.058 0.000 0.228 59 L C 1.289 178.198 176.870 0.066 0.000 1.133 59 L CA 0.445 55.334 54.840 0.082 0.000 0.880 59 L CB -0.954 41.166 42.059 0.103 0.000 1.033 59 L HN 0.554 nan 8.230 nan 0.000 0.450 63 D N -0.524 119.971 120.400 0.157 0.000 2.643 63 D HA 0.749 5.355 4.640 -0.058 0.000 0.283 63 D C -1.665 174.767 176.300 0.220 0.000 1.242 63 D CA -0.423 53.682 54.000 0.174 0.000 0.863 63 D CB 2.049 42.954 40.800 0.174 0.000 1.382 63 D HN 0.105 nan 8.370 nan 0.000 0.444 64 A N 0.069 123.034 122.820 0.241 0.000 2.594 64 A HA 0.698 4.983 4.320 -0.058 0.000 0.295 64 A C -1.710 176.064 177.584 0.316 0.000 1.071 64 A CA -0.516 51.702 52.037 0.302 0.000 0.685 64 A CB 1.623 20.816 19.000 0.322 0.000 1.285 64 A HN 0.364 nan 8.150 nan 0.000 0.405 65 V N 1.033 121.167 119.914 0.368 0.000 2.577 65 V HA 0.427 4.513 4.120 -0.058 0.000 0.303 65 V C -0.851 175.481 176.094 0.396 0.000 1.042 65 V CA -0.362 62.132 62.300 0.324 0.000 0.872 65 V CB 1.507 33.500 31.823 0.283 0.000 0.998 65 V HN 0.841 nan 8.190 nan 0.000 0.423 66 F N 5.099 125.154 119.950 0.176 0.000 2.467 66 F HA 0.605 5.097 4.527 -0.059 0.000 0.362 66 F C -0.485 175.321 175.800 0.010 0.000 1.090 66 F CA -0.091 58.008 58.000 0.165 0.000 1.202 66 F CB 0.317 39.353 39.000 0.060 0.000 1.113 66 F HN 0.355 nan 8.300 nan 0.000 0.541 67 F N 7.164 126.892 119.950 -0.371 0.000 2.492 67 F HA 0.384 4.873 4.527 -0.063 0.000 0.327 67 F C -1.375 174.213 175.800 -0.354 0.000 1.079 67 F CA -1.958 55.908 58.000 -0.223 0.000 0.967 67 F CB 1.341 40.236 39.000 -0.176 0.000 1.169 67 F HN 0.331 nan 8.300 nan 0.000 0.472 68 P HA -0.081 nan 4.420 nan 0.000 0.219 68 P C -0.222 177.010 177.300 -0.113 0.000 1.146 68 P CA 1.124 64.213 63.100 -0.018 0.000 0.808 68 P CB 0.230 31.971 31.700 0.069 0.000 0.779 69 S N -3.437 112.241 115.700 -0.038 0.000 2.596 69 S HA 0.592 5.027 4.470 -0.058 0.000 0.270 69 S C 1.123 175.617 174.600 -0.178 0.000 1.155 69 S CA -0.207 57.947 58.200 -0.076 0.000 0.827 69 S CB 1.074 64.234 63.200 -0.068 0.000 1.130 69 S HN 0.013 nan 8.310 nan 0.000 0.467 70 G N 0.615 109.259 108.800 -0.260 0.000 2.464 70 G HA2 0.169 4.094 3.960 -0.058 0.000 0.217 70 G HA3 0.169 4.094 3.960 -0.058 0.000 0.217 70 G C 0.642 175.161 174.900 -0.635 0.000 1.138 70 G CA 0.749 45.367 45.100 -0.803 0.000 0.793 70 G HN 0.790 nan 8.290 nan 0.000 0.539 74 Q N 0.206 119.630 119.800 -0.628 0.000 2.137 74 Q HA -0.084 4.221 4.340 -0.058 0.000 0.198 74 Q C 2.021 177.787 176.000 -0.390 0.000 0.960 74 Q CA 1.403 56.937 55.803 -0.448 0.000 0.847 74 Q CB -0.046 28.496 28.738 -0.327 0.000 0.915 74 Q HN 0.784 nan 8.270 nan 0.000 0.448 75 Q N 0.025 119.615 119.800 -0.349 0.000 2.096 75 Q HA -0.164 4.142 4.340 -0.058 0.000 0.204 75 Q C 2.221 177.948 176.000 -0.454 0.000 0.982 75 Q CA 1.530 57.168 55.803 -0.274 0.000 0.850 75 Q CB -0.082 28.594 28.738 -0.102 0.000 0.901 75 Q HN 0.189 nan 8.270 nan 0.000 0.422 76 V N 0.787 120.373 119.914 -0.547 0.000 2.343 76 V HA -0.290 3.795 4.120 -0.058 0.000 0.247 76 V C 2.250 177.994 176.094 -0.584 0.000 1.051 76 V CA 1.819 63.748 62.300 -0.619 0.000 1.036 76 V CB -0.942 30.577 31.823 -0.506 0.000 0.654 76 V HN 0.420 nan 8.190 nan 0.000 0.451 77 A N -0.356 122.177 122.820 -0.478 0.000 1.902 77 A HA -0.169 4.116 4.320 -0.058 0.000 0.217 77 A C 2.213 179.638 177.584 -0.265 0.000 1.181 77 A CA 1.802 53.650 52.037 -0.315 0.000 0.623 77 A CB -0.541 18.330 19.000 -0.216 0.000 0.818 77 A HN 0.497 nan 8.150 nan 0.000 0.443 78 L N -1.308 119.761 121.223 -0.256 0.000 2.046 78 L HA -0.182 4.123 4.340 -0.058 0.000 0.208 78 L C 2.793 179.570 176.870 -0.154 0.000 1.077 78 L CA 1.758 56.539 54.840 -0.097 0.000 0.747 78 L CB -0.436 41.574 42.059 -0.081 0.000 0.896 78 L HN 0.407 nan 8.230 nan 0.000 0.432 79 R N 0.872 121.123 120.500 -0.414 0.000 2.092 79 R HA -0.106 4.200 4.340 -0.058 0.000 0.231 79 R C 2.038 178.188 176.300 -0.250 0.000 1.119 79 R CA 1.468 57.282 56.100 -0.477 0.000 0.970 79 R CB -0.481 29.205 30.300 -1.023 0.000 0.864 79 R HN 0.260 nan 8.270 nan 0.000 0.440 80 I N -1.089 119.299 120.570 -0.302 0.000 2.179 80 I HA -0.262 3.874 4.170 -0.058 0.000 0.242 80 I C 1.885 178.002 176.117 0.000 0.000 1.088 80 I CA 1.559 62.745 61.300 -0.190 0.000 1.357 80 I CB -0.375 37.324 38.000 -0.501 0.000 1.051 80 I HN 0.251 nan 8.210 nan 0.000 0.409 81 W N 0.222 121.594 121.300 0.121 0.000 2.363 81 W HA -0.227 4.403 4.660 -0.051 0.000 0.296 81 W C 3.054 179.603 176.519 0.049 0.000 1.212 81 W CA 0.756 58.167 57.345 0.109 0.000 1.260 81 W CB -0.462 29.057 29.460 0.098 0.000 1.131 81 W HN 0.053 nan 8.180 nan 0.000 0.530 82 S N 0.508 116.339 115.700 0.219 0.000 2.356 82 S HA -0.214 4.221 4.470 -0.058 0.000 0.223 82 S C 1.492 176.164 174.600 0.121 0.000 1.032 82 S CA 2.025 60.299 58.200 0.123 0.000 1.005 82 S CB -0.530 62.696 63.200 0.043 0.000 0.867 82 S HN 0.104 nan 8.310 nan 0.000 0.449 83 D N 0.962 121.434 120.400 0.119 0.000 2.104 83 D HA -0.128 4.477 4.640 -0.058 0.000 0.194 83 D C 1.957 178.348 176.300 0.152 0.000 0.994 83 D CA 1.468 55.549 54.000 0.134 0.000 0.830 83 D CB -0.628 40.264 40.800 0.153 0.000 0.959 83 D HN 0.696 nan 8.370 nan 0.000 0.452 84 E N -0.128 120.196 120.200 0.207 0.000 2.204 84 E HA -0.137 4.179 4.350 -0.058 0.000 0.195 84 E C 1.382 178.094 176.600 0.186 0.000 0.990 84 E CA 1.499 58.038 56.400 0.231 0.000 0.821 84 E CB 0.131 30.060 29.700 0.382 0.000 0.750 84 E HN 0.350 nan 8.360 nan 0.000 0.477 85 T N -2.299 112.358 114.554 0.172 0.000 3.069 85 T HA 0.031 4.346 4.350 -0.058 0.000 0.252 85 T C 0.026 174.773 174.700 0.077 0.000 1.053 85 T CA 0.187 62.352 62.100 0.109 0.000 0.964 85 T CB -0.022 68.902 68.868 0.094 0.000 1.005 85 T HN 0.112 nan 8.240 nan 0.000 0.532 86 D N 2.509 122.958 120.400 0.083 0.000 2.810 86 D HA -0.171 4.434 4.640 -0.058 0.000 0.224 86 D C -0.469 175.861 176.300 0.050 0.000 1.222 86 D CA 0.578 54.616 54.000 0.063 0.000 0.698 86 D CB -1.276 39.555 40.800 0.051 0.000 0.961 86 D HN 0.572 nan 8.370 nan 0.000 0.403 87 N N 0.403 119.136 118.700 0.054 0.000 2.478 87 N HA 0.122 4.828 4.740 -0.058 0.000 0.291 87 N C 0.193 175.726 175.510 0.038 0.000 1.090 87 N CA -0.584 52.489 53.050 0.038 0.000 0.911 87 N CB 1.330 39.835 38.487 0.030 0.000 1.546 87 N HN -0.123 nan 8.380 nan 0.000 0.500 88 R N 1.270 121.786 120.500 0.028 0.000 2.359 88 R HA 0.215 4.521 4.340 -0.058 0.000 0.231 88 R C -0.224 176.081 176.300 0.008 0.000 0.913 88 R CA 0.059 56.173 56.100 0.024 0.000 1.075 88 R CB -0.144 30.173 30.300 0.027 0.000 1.087 88 R HN 0.443 nan 8.270 nan 0.000 0.515 89 T N 1.004 115.558 114.554 -0.001 0.000 2.823 89 T HA 0.473 4.789 4.350 -0.058 0.000 0.279 89 T C -0.163 174.518 174.700 -0.032 0.000 0.998 89 T CA -0.533 61.552 62.100 -0.025 0.000 0.994 89 T CB 2.197 71.048 68.868 -0.029 0.000 0.960 89 T HN -0.008 nan 8.240 nan 0.000 0.448 90 V N 0.019 119.889 119.914 -0.073 0.000 3.113 90 V HA 1.073 5.158 4.120 -0.058 0.000 0.316 90 V C -0.643 175.314 176.094 -0.228 0.000 1.125 90 V CA -1.343 60.902 62.300 -0.093 0.000 1.026 90 V CB 1.564 33.358 31.823 -0.048 0.000 1.080 90 V HN 1.055 nan 8.190 nan 0.000 0.444 91 A N 1.727 124.423 122.820 -0.207 0.000 2.475 91 A HA 1.070 5.356 4.320 -0.058 0.000 0.301 91 A C -1.174 176.332 177.584 -0.129 0.000 1.059 91 A CA -0.531 51.358 52.037 -0.246 0.000 0.710 91 A CB 1.727 20.680 19.000 -0.079 0.000 1.288 91 A HN 2.177 nan 8.150 nan 0.000 0.408 92 Y N -1.122 119.220 120.300 0.070 0.000 2.895 92 Y HA 0.502 5.017 4.550 -0.059 0.000 0.339 92 Y C -0.309 175.655 175.900 0.106 0.000 1.363 92 Y CA -1.289 56.874 58.100 0.105 0.000 1.085 92 Y CB 0.220 38.753 38.460 0.121 0.000 1.500 92 Y HN 0.840 nan 8.280 nan 0.000 0.442 93 H N 2.686 121.953 119.070 0.329 0.000 2.771 93 H HA 0.185 4.706 4.556 -0.058 0.000 0.364 93 H C -1.996 173.465 175.328 0.222 0.000 1.133 93 H CA -1.174 54.992 56.048 0.196 0.000 1.423 93 H CB 1.748 31.581 29.762 0.117 0.000 1.425 93 H HN 0.410 nan 8.280 nan 0.000 0.606 94 P HA -0.104 nan 4.420 nan 0.000 0.219 94 P C 0.801 178.142 177.300 0.068 0.000 1.146 94 P CA 1.356 64.394 63.100 -0.103 0.000 0.808 94 P CB 0.137 31.683 31.700 -0.256 0.000 0.779 95 L N -2.301 119.101 121.223 0.298 0.000 2.872 95 L HA 0.213 4.518 4.340 -0.058 0.000 0.245 95 L C 0.773 177.716 176.870 0.122 0.000 1.211 95 L CA -0.717 54.241 54.840 0.196 0.000 1.013 95 L CB -0.588 41.610 42.059 0.232 0.000 1.326 95 L HN -0.062 nan 8.230 nan 0.000 0.525 96 C N 0.630 119.979 119.300 0.083 0.000 2.502 96 C HA -0.148 4.278 4.460 -0.058 0.000 0.404 96 C C 2.324 177.233 174.990 -0.135 0.000 1.409 96 C CA 0.105 59.041 59.018 -0.136 0.000 1.648 96 C CB -0.078 27.259 27.740 -0.671 0.000 2.571 96 C HN 0.599 nan 8.230 nan 0.000 0.601 97 H N 2.524 121.525 119.070 -0.115 0.000 2.421 97 H HA -0.092 4.429 4.556 -0.059 0.000 0.298 97 H C 1.663 176.951 175.328 -0.067 0.000 1.087 97 H CA 2.336 58.384 56.048 0.000 0.000 1.330 97 H CB 0.209 30.003 29.762 0.053 0.000 1.388 97 H HN 0.740 nan 8.280 nan 0.000 0.526 98 L N 0.704 121.877 121.223 -0.083 0.000 2.217 98 L HA -0.082 4.224 4.340 -0.058 0.000 0.211 98 L C 2.558 179.384 176.870 -0.073 0.000 1.107 98 L CA 1.308 56.101 54.840 -0.080 0.000 0.783 98 L CB -0.403 41.588 42.059 -0.113 0.000 0.919 98 L HN 0.184 nan 8.230 nan 0.000 0.442 99 E N 0.308 120.419 120.200 -0.147 0.000 2.112 99 E HA -0.087 4.228 4.350 -0.058 0.000 0.190 99 E C 1.882 178.428 176.600 -0.089 0.000 0.979 99 E CA 1.233 57.625 56.400 -0.014 0.000 0.814 99 E CB 0.117 29.859 29.700 0.069 0.000 0.762 99 E HN 0.583 nan 8.360 nan 0.000 0.460 100 I N -3.943 116.491 120.570 -0.226 0.000 4.403 100 I HA 0.284 4.420 4.170 -0.058 0.000 0.331 100 I C 0.679 176.524 176.117 -0.453 0.000 1.327 100 I CA -0.059 61.031 61.300 -0.350 0.000 1.175 100 I CB 0.388 38.107 38.000 -0.467 0.000 1.165 100 I HN -0.070 nan 8.210 nan 0.000 0.413 101 H N 1.701 120.593 119.070 -0.296 0.000 2.662 101 H HA 0.425 4.946 4.556 -0.058 0.000 0.268 101 H C -0.104 175.059 175.328 -0.274 0.000 1.152 101 H CA 0.030 55.845 56.048 -0.388 0.000 1.072 101 H CB 0.620 29.875 29.762 -0.846 0.000 1.660 101 H HN 0.554 nan 8.280 nan 0.000 0.584 102 E N 0.829 120.996 120.200 -0.054 0.000 2.810 102 E HA 0.064 4.379 4.350 -0.058 0.000 0.214 102 E C -0.025 176.588 176.600 0.021 0.000 0.980 102 E CA -0.115 56.294 56.400 0.015 0.000 1.159 102 E CB 0.909 30.636 29.700 0.045 0.000 1.047 102 E HN 0.007 nan 8.360 nan 0.000 0.484 103 Q N 0.900 120.704 119.800 0.006 0.000 2.461 103 Q HA -0.227 4.078 4.340 -0.058 0.000 0.273 103 Q C -0.671 175.337 176.000 0.013 0.000 1.163 103 Q CA 1.374 57.182 55.803 0.009 0.000 0.929 103 Q CB -1.802 26.945 28.738 0.015 0.000 1.334 103 Q HN 0.584 nan 8.270 nan 0.000 0.499 104 D N -3.385 117.024 120.400 0.014 0.000 2.945 104 D HA -0.224 4.382 4.640 -0.058 0.000 0.225 104 D C 1.192 177.518 176.300 0.042 0.000 1.158 104 D CA 1.184 55.202 54.000 0.029 0.000 0.805 104 D CB -1.559 39.255 40.800 0.022 0.000 1.098 104 D HN 0.610 nan 8.370 nan 0.000 0.426 105 G N 0.932 109.762 108.800 0.050 0.000 2.553 105 G HA2 -0.296 3.630 3.960 -0.058 0.000 0.218 105 G HA3 -0.296 3.630 3.960 -0.058 0.000 0.218 105 G C 1.633 176.591 174.900 0.097 0.000 1.195 105 G CA 1.287 46.428 45.100 0.067 0.000 0.779 105 G HN 0.401 nan 8.290 nan 0.000 0.577 106 L N 0.670 121.972 121.223 0.132 0.000 2.021 106 L HA -0.120 4.186 4.340 -0.058 0.000 0.215 106 L C 2.660 179.637 176.870 0.178 0.000 1.074 106 L CA 2.440 57.401 54.840 0.200 0.000 0.760 106 L CB -0.366 41.784 42.059 0.151 0.000 0.889 106 L HN 0.261 nan 8.230 nan 0.000 0.433 107 K N -1.268 119.195 120.400 0.105 0.000 2.305 107 K HA -0.004 4.281 4.320 -0.058 0.000 0.199 107 K C 1.844 178.465 176.600 0.036 0.000 1.047 107 K CA 0.635 56.965 56.287 0.072 0.000 0.976 107 K CB 0.040 32.573 32.500 0.055 0.000 0.765 107 K HN 0.323 nan 8.250 nan 0.000 0.474 108 E N 0.739 120.949 120.200 0.016 0.000 2.170 108 E HA -0.001 4.315 4.350 -0.058 0.000 0.191 108 E C 1.734 178.288 176.600 -0.077 0.000 0.981 108 E CA 0.760 57.148 56.400 -0.020 0.000 0.830 108 E CB 0.278 29.968 29.700 -0.015 0.000 0.775 108 E HN 0.278 nan 8.360 nan 0.000 0.470 109 L N 0.073 121.207 121.223 -0.148 0.000 2.585 109 L HA 0.089 4.395 4.340 -0.058 0.000 0.226 109 L C 0.409 176.910 176.870 -0.616 0.000 1.113 109 L CA 0.339 54.945 54.840 -0.389 0.000 0.876 109 L CB 0.154 41.904 42.059 -0.514 0.000 1.072 109 L HN -0.009 nan 8.230 nan 0.000 0.468 110 H N -0.657 118.401 119.070 -0.020 0.000 2.930 110 H HA 0.278 4.797 4.556 -0.061 0.000 0.371 110 H C -2.298 173.027 175.328 -0.005 0.000 1.169 110 H CA -1.903 54.130 56.048 -0.026 0.000 1.157 110 H CB 1.808 31.527 29.762 -0.072 0.000 1.789 110 H HN -0.277 nan 8.280 nan 0.000 0.547 111 P HA 0.262 nan 4.420 nan 0.000 0.218 111 P C -0.256 177.083 177.300 0.066 0.000 1.793 111 P CA 0.272 63.418 63.100 0.077 0.000 0.941 111 P CB -0.343 31.399 31.700 0.071 0.000 1.919 112 I N 0.342 120.953 120.570 0.070 0.000 2.646 112 I HA 0.358 4.493 4.170 -0.058 0.000 0.299 112 I C 0.392 176.525 176.117 0.027 0.000 1.036 112 I CA -0.901 60.425 61.300 0.043 0.000 1.074 112 I CB 2.696 40.718 38.000 0.038 0.000 1.258 112 I HN -0.056 nan 8.210 nan 0.000 0.430 113 E N 2.814 123.015 120.200 0.002 0.000 2.256 113 E HA 0.478 4.793 4.350 -0.058 0.000 0.267 113 E C -1.106 175.458 176.600 -0.060 0.000 0.892 113 E CA -0.807 55.583 56.400 -0.016 0.000 0.775 113 E CB 2.506 32.198 29.700 -0.014 0.000 1.207 113 E HN 0.610 nan 8.360 nan 0.000 0.420 114 T N -0.475 114.027 114.554 -0.087 0.000 2.829 114 T HA 0.644 4.960 4.350 -0.058 0.000 0.280 114 T C -0.132 174.459 174.700 -0.182 0.000 0.999 114 T CA -0.711 61.263 62.100 -0.210 0.000 0.983 114 T CB 0.635 69.348 68.868 -0.258 0.000 0.968 114 T HN 0.302 nan 8.240 nan 0.000 0.446 115 I N 3.049 123.480 120.570 -0.231 0.000 2.412 115 I HA 0.379 4.515 4.170 -0.058 0.000 0.296 115 I C -0.315 175.696 176.117 -0.177 0.000 0.987 115 I CA -1.232 59.977 61.300 -0.152 0.000 1.180 115 I CB 1.728 39.664 38.000 -0.107 0.000 1.340 115 I HN 0.479 nan 8.210 nan 0.000 0.455 116 L N 6.612 127.780 121.223 -0.091 0.000 2.282 116 L HA 0.443 4.749 4.340 -0.058 0.000 0.288 116 L C -0.576 176.268 176.870 -0.043 0.000 1.033 116 L CA -0.898 53.915 54.840 -0.045 0.000 0.807 116 L CB 1.469 43.514 42.059 -0.024 0.000 1.209 116 L HN 0.289 nan 8.230 nan 0.000 0.423 117 V N 2.617 122.520 119.914 -0.017 0.000 2.311 117 V HA 0.809 4.895 4.120 -0.058 0.000 0.275 117 V C 0.722 176.804 176.094 -0.020 0.000 1.022 117 V CA 0.144 62.441 62.300 -0.004 0.000 0.830 117 V CB 0.088 31.935 31.823 0.040 0.000 1.012 117 V HN 1.119 nan 8.190 nan 0.000 0.452 118 G N 4.094 112.874 108.800 -0.032 0.000 2.594 118 G HA2 0.341 4.266 3.960 -0.058 0.000 0.217 118 G HA3 0.341 4.266 3.960 -0.058 0.000 0.217 118 G C -0.225 174.641 174.900 -0.056 0.000 1.163 118 G CA 0.175 45.261 45.100 -0.024 0.000 1.074 118 G HN 1.797 nan 8.290 nan 0.000 0.589 119 A N -1.144 121.644 122.820 -0.054 0.000 2.449 119 A HA 0.989 5.274 4.320 -0.058 0.000 0.302 119 A C 1.067 178.617 177.584 -0.056 0.000 1.048 119 A CA 0.907 52.916 52.037 -0.045 0.000 0.708 119 A CB 1.333 20.339 19.000 0.009 0.000 1.274 119 A HN 2.486 nan 8.150 nan 0.000 0.410 120 A N 1.253 124.033 122.820 -0.066 0.000 2.009 120 A HA -0.201 4.085 4.320 -0.058 0.000 0.222 120 A C 1.313 179.033 177.584 0.226 0.000 1.175 120 A CA 2.354 54.407 52.037 0.028 0.000 0.651 120 A CB -0.483 18.543 19.000 0.044 0.000 0.815 120 A HN 0.920 nan 8.150 nan 0.000 0.459 121 D N -1.049 119.445 120.400 0.157 0.000 2.340 121 D HA 0.105 4.710 4.640 -0.058 0.000 0.217 121 D C 0.530 176.913 176.300 0.139 0.000 1.081 121 D CA 0.142 54.228 54.000 0.143 0.000 0.842 121 D CB -0.112 40.745 40.800 0.094 0.000 0.934 121 D HN 0.760 nan 8.370 nan 0.000 0.511 122 R N -1.235 119.383 120.500 0.197 0.000 2.733 122 R HA 0.482 4.787 4.340 -0.058 0.000 0.272 122 R C -0.495 175.922 176.300 0.194 0.000 1.029 122 R CA -0.963 55.221 56.100 0.141 0.000 0.888 122 R CB 0.660 31.014 30.300 0.090 0.000 1.251 122 R HN -0.167 nan 8.270 nan 0.000 0.464 126 L N 1.038 122.222 121.223 -0.065 0.000 2.093 126 L HA 0.172 4.477 4.340 -0.058 0.000 0.208 126 L C 1.921 178.690 176.870 -0.168 0.000 1.085 126 L CA 2.055 56.817 54.840 -0.130 0.000 0.755 126 L CB -1.073 40.902 42.059 -0.141 0.000 0.904 126 L HN 0.779 nan 8.230 nan 0.000 0.435 127 D N -0.199 120.132 120.400 -0.116 0.000 2.144 127 D HA -0.181 4.425 4.640 -0.058 0.000 0.199 127 D C 2.043 178.292 176.300 -0.085 0.000 0.984 127 D CA 1.309 55.246 54.000 -0.106 0.000 0.834 127 D CB 0.046 40.807 40.800 -0.066 0.000 0.955 127 D HN 0.542 nan 8.370 nan 0.000 0.465 128 E N 0.130 120.294 120.200 -0.059 0.000 2.106 128 E HA -0.074 4.241 4.350 -0.058 0.000 0.192 128 E C 2.287 178.865 176.600 -0.037 0.000 0.984 128 E CA 0.324 56.702 56.400 -0.036 0.000 0.806 128 E CB 0.065 29.756 29.700 -0.015 0.000 0.750 128 E HN 0.297 nan 8.360 nan 0.000 0.458 129 I N 1.218 121.752 120.570 -0.061 0.000 2.179 129 I HA -0.283 3.852 4.170 -0.058 0.000 0.242 129 I C 2.182 178.267 176.117 -0.054 0.000 1.088 129 I CA 1.224 62.496 61.300 -0.046 0.000 1.357 129 I CB -0.138 37.815 38.000 -0.078 0.000 1.051 129 I HN 0.013 nan 8.210 nan 0.000 0.409 130 K N 0.831 121.110 120.400 -0.201 0.000 2.147 130 K HA -0.101 4.184 4.320 -0.058 0.000 0.205 130 K C 1.975 178.577 176.600 0.004 0.000 1.049 130 K CA 1.352 57.534 56.287 -0.175 0.000 0.936 130 K CB -0.212 32.098 32.500 -0.317 0.000 0.722 130 K HN 0.297 nan 8.250 nan 0.000 0.446 131 A N 1.157 123.968 122.820 -0.016 0.000 2.239 131 A HA 0.033 4.318 4.320 -0.058 0.000 0.209 131 A C 0.740 178.335 177.584 0.018 0.000 1.171 131 A CA 0.249 52.288 52.037 0.004 0.000 0.768 131 A CB -0.358 18.637 19.000 -0.010 0.000 0.790 131 A HN 0.125 nan 8.150 nan 0.000 0.478 132 L N 1.908 123.151 121.223 0.034 0.000 2.410 132 L HA 0.201 4.507 4.340 -0.058 0.000 0.273 132 L C -1.650 175.239 176.870 0.032 0.000 1.152 132 L CA -1.791 53.067 54.840 0.030 0.000 0.855 132 L CB 0.464 42.547 42.059 0.039 0.000 1.129 132 L HN 0.173 nan 8.230 nan 0.000 0.463 133 P HA -0.008 nan 4.420 nan 0.000 0.273 133 P C -0.927 176.374 177.300 0.002 0.000 1.258 133 P CA -0.460 62.644 63.100 0.007 0.000 0.802 133 P CB 0.370 32.068 31.700 -0.002 0.000 1.040 134 D N -0.024 120.374 120.400 -0.005 0.000 2.458 134 D HA 0.196 4.802 4.640 -0.058 0.000 0.243 134 D C 0.476 176.769 176.300 -0.012 0.000 1.146 134 D CA 0.688 54.680 54.000 -0.014 0.000 0.877 134 D CB -0.063 40.728 40.800 -0.015 0.000 1.176 134 D HN 0.269 nan 8.370 nan 0.000 0.461 135 I N -2.652 117.909 120.570 -0.016 0.000 2.994 135 I HA 0.598 4.733 4.170 -0.058 0.000 0.306 135 I C 0.725 176.836 176.117 -0.009 0.000 1.195 135 I CA -1.211 60.082 61.300 -0.012 0.000 1.001 135 I CB 2.036 40.026 38.000 -0.016 0.000 1.244 135 I HN 0.210 nan 8.210 nan 0.000 0.437 136 A N 2.161 124.988 122.820 0.012 0.000 1.873 136 A HA 0.069 4.355 4.320 -0.058 0.000 0.215 136 A C 0.960 178.553 177.584 0.015 0.000 1.186 136 A CA 1.492 53.551 52.037 0.037 0.000 0.616 136 A CB -0.408 18.645 19.000 0.088 0.000 0.823 136 A HN 0.844 nan 8.150 nan 0.000 0.442 137 C N -1.132 118.185 119.300 0.027 0.000 2.811 137 C HA 0.603 5.028 4.460 -0.058 0.000 0.352 137 C C -1.406 173.621 174.990 0.062 0.000 1.098 137 C CA -1.131 57.910 59.018 0.039 0.000 1.295 137 C CB 0.670 28.494 27.740 0.141 0.000 1.758 137 C HN 0.624 nan 8.230 nan 0.000 0.488 138 L N 6.313 127.580 121.223 0.072 0.000 2.282 138 L HA 0.722 5.028 4.340 -0.058 0.000 0.288 138 L C -0.676 176.323 176.870 0.215 0.000 1.033 138 L CA -0.130 54.783 54.840 0.121 0.000 0.807 138 L CB 1.260 43.374 42.059 0.092 0.000 1.209 138 L HN 0.778 nan 8.230 nan 0.000 0.423 139 L N 6.150 127.549 121.223 0.293 0.000 2.296 139 L HA 0.569 4.874 4.340 -0.058 0.000 0.286 139 L C -1.440 175.593 176.870 0.271 0.000 1.023 139 L CA -0.514 54.531 54.840 0.343 0.000 0.812 139 L CB 1.035 43.354 42.059 0.432 0.000 1.223 139 L HN 0.634 nan 8.230 nan 0.000 0.421 140 L N 4.863 126.216 121.223 0.217 0.000 2.329 140 L HA 0.512 4.818 4.340 -0.058 0.000 0.279 140 L C -0.367 176.534 176.870 0.051 0.000 1.014 140 L CA -0.510 54.435 54.840 0.176 0.000 0.814 140 L CB 1.930 44.161 42.059 0.286 0.000 1.257 140 L HN 0.640 nan 8.230 nan 0.000 0.424 141 E N 4.030 124.253 120.200 0.040 0.000 2.133 141 E HA 0.465 4.781 4.350 -0.058 0.000 0.274 141 E C -1.458 175.126 176.600 -0.026 0.000 0.930 141 E CA -0.593 55.793 56.400 -0.024 0.000 0.770 141 E CB 1.236 30.927 29.700 -0.015 0.000 1.104 141 E HN 0.492 nan 8.360 nan 0.000 0.403 142 L N 7.480 128.669 121.223 -0.057 0.000 2.298 142 L HA 0.476 4.782 4.340 -0.058 0.000 0.284 142 L C -2.062 174.780 176.870 -0.046 0.000 1.013 142 L CA -1.979 52.860 54.840 -0.001 0.000 0.824 142 L CB 1.302 43.400 42.059 0.066 0.000 1.221 142 L HN 0.465 nan 8.230 nan 0.000 0.418 143 P HA 0.106 nan 4.420 nan 0.000 0.279 143 P C -1.001 176.251 177.300 -0.080 0.000 1.276 143 P CA -0.743 62.319 63.100 -0.064 0.000 0.801 143 P CB 0.804 32.435 31.700 -0.114 0.000 1.127 144 Q N 0.505 120.244 119.800 -0.102 0.000 2.381 144 Q HA 0.029 4.335 4.340 -0.058 0.000 0.243 144 Q C 1.406 177.329 176.000 -0.128 0.000 1.154 144 Q CA 0.060 55.776 55.803 -0.144 0.000 0.899 144 Q CB -0.071 28.521 28.738 -0.243 0.000 1.396 144 Q HN 0.236 nan 8.270 nan 0.000 0.485 145 R N 3.191 123.643 120.500 -0.080 0.000 2.081 145 R HA -0.142 4.164 4.340 -0.058 0.000 0.235 145 R C 0.299 176.589 176.300 -0.016 0.000 1.131 145 R CA 1.509 57.573 56.100 -0.060 0.000 0.960 145 R CB 0.310 30.610 30.300 0.000 0.000 0.856 145 R HN 0.632 nan 8.270 nan 0.000 0.436 146 E N 0.846 121.087 120.200 0.069 0.000 2.418 146 E HA -0.110 4.205 4.350 -0.058 0.000 0.197 146 E C 1.554 178.288 176.600 0.224 0.000 1.026 146 E CA 0.958 57.482 56.400 0.207 0.000 0.862 146 E CB 0.011 29.815 29.700 0.173 0.000 0.799 146 E HN 0.628 nan 8.360 nan 0.000 0.518 147 I N -4.301 116.291 120.570 0.035 0.000 3.877 147 I HA 0.466 4.601 4.170 -0.058 0.000 0.332 147 I C 0.977 177.021 176.117 -0.123 0.000 1.525 147 I CA 0.200 61.525 61.300 0.042 0.000 1.146 147 I CB 0.512 38.533 38.000 0.035 0.000 1.137 147 I HN -0.001 nan 8.210 nan 0.000 0.424 148 G N 1.104 109.574 108.800 -0.550 0.000 2.213 148 G HA2 -0.098 3.828 3.960 -0.058 0.000 0.226 148 G HA3 -0.098 3.828 3.960 -0.058 0.000 0.226 148 G C 0.795 175.472 174.900 -0.373 0.000 0.992 148 G CA -0.269 44.383 45.100 -0.746 0.000 0.632 148 G HN 1.608 nan 8.290 nan 0.000 0.511 149 G N -1.412 107.237 108.800 -0.253 0.000 3.026 149 G HA2 0.275 4.200 3.960 -0.058 0.000 0.252 149 G HA3 0.275 4.200 3.960 -0.058 0.000 0.252 149 G C -0.245 174.560 174.900 -0.159 0.000 1.070 149 G CA 0.197 45.192 45.100 -0.174 0.000 1.183 149 G HN 1.525 nan 8.290 nan 0.000 0.571 150 V N 0.100 119.930 119.914 -0.142 0.000 2.769 150 V HA 1.009 5.094 4.120 -0.058 0.000 0.312 150 V C 0.597 176.626 176.094 -0.108 0.000 1.058 150 V CA -0.101 62.123 62.300 -0.127 0.000 0.952 150 V CB 1.840 33.615 31.823 -0.080 0.000 1.019 150 V HN 1.987 nan 8.190 nan 0.000 0.445 151 A N 3.855 126.618 122.820 -0.095 0.000 2.604 151 A HA 0.926 5.212 4.320 -0.058 0.000 0.295 151 A C -3.091 174.546 177.584 0.088 0.000 1.067 151 A CA -1.234 50.806 52.037 0.004 0.000 0.683 151 A CB 1.837 20.844 19.000 0.011 0.000 1.281 151 A HN 0.638 nan 8.150 nan 0.000 0.407 152 P HA 0.504 nan 4.420 nan 0.000 0.278 152 P C 0.130 177.617 177.300 0.310 0.000 1.238 152 P CA 0.071 63.277 63.100 0.176 0.000 0.794 152 P CB 1.149 32.922 31.700 0.122 0.000 0.955 153 A N 2.199 125.172 122.820 0.255 0.000 2.507 153 A HA -0.024 4.261 4.320 -0.058 0.000 0.235 153 A C 1.028 178.805 177.584 0.322 0.000 1.070 153 A CA -0.250 51.977 52.037 0.316 0.000 0.768 153 A CB -0.647 18.460 19.000 0.179 0.000 1.011 153 A HN 0.643 nan 8.150 nan 0.000 0.502 154 F N 2.302 122.395 119.950 0.239 0.000 2.154 154 F HA -0.240 4.252 4.527 -0.058 0.000 0.301 154 F C 2.603 178.392 175.800 -0.018 0.000 1.087 154 F CA 2.601 60.610 58.000 0.014 0.000 1.274 154 F CB -0.254 38.727 39.000 -0.033 0.000 1.009 154 F HN 0.614 nan 8.300 nan 0.000 0.485 155 S N -0.538 115.177 115.700 0.025 0.000 2.399 155 S HA -0.223 4.212 4.470 -0.058 0.000 0.231 155 S C 1.791 176.303 174.600 -0.147 0.000 1.022 155 S CA 1.428 59.582 58.200 -0.077 0.000 0.983 155 S CB -0.750 62.461 63.200 0.019 0.000 0.803 155 S HN 0.652 nan 8.310 nan 0.000 0.480 156 E N 1.371 121.518 120.200 -0.088 0.000 2.072 156 E HA 0.051 4.367 4.350 -0.058 0.000 0.190 156 E C 2.120 178.624 176.600 -0.159 0.000 0.982 156 E CA 1.054 57.402 56.400 -0.088 0.000 0.803 156 E CB -0.387 29.303 29.700 -0.016 0.000 0.755 156 E HN 0.484 nan 8.360 nan 0.000 0.453 157 L N 1.199 122.291 121.223 -0.218 0.000 2.042 157 L HA -0.238 4.068 4.340 -0.058 0.000 0.210 157 L C 2.378 178.985 176.870 -0.438 0.000 1.076 157 L CA 1.370 56.020 54.840 -0.317 0.000 0.749 157 L CB -0.484 41.358 42.059 -0.361 0.000 0.893 157 L HN 0.153 nan 8.230 nan 0.000 0.432 158 E N -0.394 119.471 120.200 -0.559 0.000 2.058 158 E HA -0.204 4.111 4.350 -0.058 0.000 0.194 158 E C 2.127 178.567 176.600 -0.267 0.000 0.997 158 E CA 1.903 58.028 56.400 -0.458 0.000 0.801 158 E CB -0.181 29.250 29.700 -0.448 0.000 0.746 158 E HN 0.458 nan 8.360 nan 0.000 0.450 159 T N 1.470 115.902 114.554 -0.203 0.000 2.652 159 T HA -0.174 4.142 4.350 -0.058 0.000 0.267 159 T C 1.979 176.624 174.700 -0.091 0.000 1.039 159 T CA 1.176 63.203 62.100 -0.121 0.000 1.153 159 T CB -0.267 68.539 68.868 -0.103 0.000 0.863 159 T HN 0.123 nan 8.240 nan 0.000 0.428 160 I N 0.889 121.385 120.570 -0.124 0.000 2.286 160 I HA -0.174 3.961 4.170 -0.058 0.000 0.248 160 I C 2.763 178.822 176.117 -0.098 0.000 1.115 160 I CA 1.013 62.263 61.300 -0.083 0.000 1.392 160 I CB -0.358 37.577 38.000 -0.108 0.000 1.065 160 I HN 0.252 nan 8.210 nan 0.000 0.418 161 S N 0.647 116.215 115.700 -0.220 0.000 2.371 161 S HA -0.180 4.255 4.470 -0.058 0.000 0.224 161 S C 2.251 176.748 174.600 -0.172 0.000 1.029 161 S CA 1.098 59.136 58.200 -0.270 0.000 0.978 161 S CB -0.189 62.783 63.200 -0.381 0.000 0.833 161 S HN 0.322 nan 8.310 nan 0.000 0.466 162 R N -1.120 119.302 120.500 -0.130 0.000 2.148 162 R HA -0.105 4.200 4.340 -0.058 0.000 0.227 162 R C 2.162 178.435 176.300 -0.044 0.000 1.103 162 R CA 1.518 57.566 56.100 -0.087 0.000 0.983 162 R CB -0.436 29.822 30.300 -0.069 0.000 0.874 162 R HN 0.640 nan 8.270 nan 0.000 0.451 163 Y N -0.020 120.206 120.300 -0.123 0.000 2.184 163 Y HA -0.207 4.309 4.550 -0.058 0.000 0.290 163 Y C 2.191 178.031 175.900 -0.100 0.000 1.129 163 Y CA 1.542 59.584 58.100 -0.098 0.000 1.144 163 Y CB -0.417 37.990 38.460 -0.088 0.000 0.995 163 Y HN 0.073 nan 8.280 nan 0.000 0.513 164 C N 0.701 119.934 119.300 -0.113 0.000 2.432 164 C HA -0.069 4.356 4.460 -0.058 0.000 0.280 164 C C 2.742 177.594 174.990 -0.231 0.000 1.353 164 C CA 1.006 59.907 59.018 -0.196 0.000 1.766 164 C CB -1.311 26.366 27.740 -0.104 0.000 1.924 164 C HN 0.525 nan 8.230 nan 0.000 0.509 165 R N 1.168 121.549 120.500 -0.197 0.000 2.096 165 R HA -0.177 4.128 4.340 -0.058 0.000 0.235 165 R C 2.164 178.355 176.300 -0.181 0.000 1.127 165 R CA 1.838 57.832 56.100 -0.176 0.000 0.968 165 R CB -0.259 29.956 30.300 -0.142 0.000 0.861 165 R HN 0.624 nan 8.270 nan 0.000 0.440 166 E N 0.257 120.327 120.200 -0.218 0.000 2.110 166 E HA -0.164 4.152 4.350 -0.058 0.000 0.193 166 E C 1.458 177.903 176.600 -0.259 0.000 0.988 166 E CA 1.331 57.596 56.400 -0.226 0.000 0.804 166 E CB 0.144 29.688 29.700 -0.259 0.000 0.745 166 E HN 0.178 nan 8.360 nan 0.000 0.458 167 R N -1.264 119.024 120.500 -0.353 0.000 2.359 167 R HA 0.184 4.489 4.340 -0.058 0.000 0.231 167 R C 0.676 176.858 176.300 -0.197 0.000 0.913 167 R CA 0.487 56.407 56.100 -0.300 0.000 1.075 167 R CB 0.646 30.692 30.300 -0.424 0.000 1.087 167 R HN 0.317 nan 8.270 nan 0.000 0.515 168 G N 1.847 110.538 108.800 -0.182 0.000 2.179 168 G HA2 -0.278 3.647 3.960 -0.058 0.000 0.257 168 G HA3 -0.278 3.647 3.960 -0.058 0.000 0.257 168 G C 0.120 174.928 174.900 -0.153 0.000 1.010 168 G CA 0.021 45.034 45.100 -0.145 0.000 0.736 168 G HN 0.267 nan 8.290 nan 0.000 0.513 169 I N 1.194 121.659 120.570 -0.176 0.000 2.342 169 I HA 0.311 4.447 4.170 -0.058 0.000 0.291 169 I C 0.845 176.825 176.117 -0.228 0.000 1.010 169 I CA -0.974 60.232 61.300 -0.158 0.000 1.308 169 I CB 0.719 38.651 38.000 -0.112 0.000 1.400 169 I HN -0.040 nan 8.210 nan 0.000 0.488 170 R N 5.426 125.739 120.500 -0.312 0.000 2.438 170 R HA 0.410 4.716 4.340 -0.058 0.000 0.287 170 R C -0.768 175.339 176.300 -0.321 0.000 1.077 170 R CA -0.722 55.045 56.100 -0.554 0.000 1.034 170 R CB 0.812 30.412 30.300 -1.167 0.000 0.993 170 R HN 0.395 nan 8.270 nan 0.000 0.459 171 L N 2.504 123.577 121.223 -0.250 0.000 2.333 171 L HA 0.333 4.639 4.340 -0.058 0.000 0.280 171 L C -0.932 176.083 176.870 0.242 0.000 1.004 171 L CA -0.564 54.283 54.840 0.011 0.000 0.820 171 L CB 1.203 43.218 42.059 -0.074 0.000 1.247 171 L HN 0.617 nan 8.230 nan 0.000 0.416 172 H N 4.042 123.267 119.070 0.259 0.000 2.529 172 H HA 0.605 5.128 4.556 -0.055 0.000 0.348 172 H C -1.632 173.765 175.328 0.114 0.000 1.079 172 H CA -0.734 55.455 56.048 0.233 0.000 1.198 172 H CB 1.724 31.638 29.762 0.252 0.000 1.521 172 H HN 0.612 nan 8.280 nan 0.000 0.514 173 L N 4.624 125.285 121.223 -0.937 0.000 2.262 173 L HA 0.281 4.587 4.340 -0.058 0.000 0.288 173 L C -0.508 175.841 176.870 -0.868 0.000 1.035 173 L CA -0.460 53.749 54.840 -1.052 0.000 0.820 173 L CB 0.796 41.877 42.059 -1.630 0.000 1.204 173 L HN 0.729 nan 8.230 nan 0.000 0.424 174 D N 3.933 124.095 120.400 -0.397 0.000 2.367 174 D HA 0.173 4.779 4.640 -0.058 0.000 0.255 174 D C 0.701 176.842 176.300 -0.264 0.000 1.300 174 D CA 0.247 54.195 54.000 -0.087 0.000 0.959 174 D CB 0.922 41.761 40.800 0.066 0.000 1.064 174 D HN 0.761 nan 8.370 nan 0.000 0.509 175 G N 2.682 111.212 108.800 -0.451 0.000 3.936 175 G HA2 0.327 4.253 3.960 -0.058 0.000 0.296 175 G HA3 0.327 4.253 3.960 -0.058 0.000 0.296 175 G C 1.279 175.784 174.900 -0.658 0.000 1.121 175 G CA 0.269 45.052 45.100 -0.528 0.000 0.899 175 G HN 0.537 nan 8.290 nan 0.000 0.542 176 A N 1.083 123.498 122.820 -0.675 0.000 2.009 176 A HA -0.137 4.148 4.320 -0.058 0.000 0.222 176 A C 2.088 179.462 177.584 -0.349 0.000 1.175 176 A CA 1.186 52.888 52.037 -0.559 0.000 0.651 176 A CB -0.108 18.743 19.000 -0.249 0.000 0.815 176 A HN 0.389 nan 8.150 nan 0.000 0.459 177 R N -1.526 118.813 120.500 -0.269 0.000 2.662 177 R HA 0.258 4.563 4.340 -0.058 0.000 0.396 177 R C 1.099 177.306 176.300 -0.156 0.000 1.096 177 R CA -0.232 55.776 56.100 -0.154 0.000 1.081 177 R CB 0.079 30.315 30.300 -0.107 0.000 1.382 177 R HN 0.391 nan 8.270 nan 0.000 0.580 178 L N 0.435 121.471 121.223 -0.311 0.000 2.042 178 L HA -0.099 4.206 4.340 -0.058 0.000 0.210 178 L C 1.352 178.059 176.870 -0.271 0.000 1.076 178 L CA 1.999 56.623 54.840 -0.360 0.000 0.749 178 L CB -0.350 41.347 42.059 -0.604 0.000 0.893 178 L HN 0.079 nan 8.230 nan 0.000 0.432 179 F N 0.053 119.989 119.950 -0.023 0.000 2.171 179 F HA -0.072 4.420 4.527 -0.058 0.000 0.300 179 F C 1.593 177.417 175.800 0.040 0.000 1.090 179 F CA 0.485 58.507 58.000 0.037 0.000 1.293 179 F CB -0.875 38.169 39.000 0.074 0.000 1.013 179 F HN 0.122 nan 8.300 nan 0.000 0.486 183 P HA -0.238 nan 4.420 nan 0.000 0.215 183 P C 1.320 178.546 177.300 -0.124 0.000 1.163 183 P CA 1.770 64.848 63.100 -0.036 0.000 0.894 183 P CB -0.070 31.618 31.700 -0.020 0.000 0.791 184 Y N -0.897 119.107 120.300 -0.493 0.000 2.070 184 Y HA -0.285 4.230 4.550 -0.058 0.000 0.280 184 Y C 2.292 178.040 175.900 -0.254 0.000 1.148 184 Y CA 1.665 59.465 58.100 -0.501 0.000 1.125 184 Y CB -1.304 36.740 38.460 -0.694 0.000 0.975 184 Y HN -0.117 nan 8.280 nan 0.000 0.492 185 Y N 0.902 121.137 120.300 -0.108 0.000 2.315 185 Y HA -0.182 4.333 4.550 -0.058 0.000 0.288 185 Y C 1.147 176.910 175.900 -0.227 0.000 1.154 185 Y CA 1.466 59.457 58.100 -0.182 0.000 1.229 185 Y CB -0.762 37.665 38.460 -0.056 0.000 0.980 185 Y HN 0.325 nan 8.280 nan 0.000 0.540 186 E N -0.497 119.687 120.200 -0.027 0.000 2.586 186 E HA -0.222 4.094 4.350 -0.058 0.000 0.259 186 E C -0.460 176.084 176.600 -0.093 0.000 1.107 186 E CA 0.383 56.748 56.400 -0.059 0.000 0.754 186 E CB -1.122 28.526 29.700 -0.086 0.000 1.335 186 E HN 0.223 nan 8.360 nan 0.000 0.411 187 K N 0.213 120.570 120.400 -0.071 0.000 2.385 187 K HA 0.408 4.693 4.320 -0.058 0.000 0.248 187 K C 0.148 176.717 176.600 -0.052 0.000 0.955 187 K CA -0.620 55.581 56.287 -0.144 0.000 0.816 187 K CB 1.863 34.188 32.500 -0.291 0.000 1.250 187 K HN 0.044 nan 8.250 nan 0.000 0.434 188 T N -0.089 114.435 114.554 -0.049 0.000 2.813 188 T HA 0.198 4.514 4.350 -0.058 0.000 0.297 188 T C 1.509 176.216 174.700 0.011 0.000 1.036 188 T CA 0.572 62.676 62.100 0.006 0.000 1.044 188 T CB 0.728 69.604 68.868 0.014 0.000 0.993 188 T HN 0.539 nan 8.240 nan 0.000 0.535 189 A N 2.681 125.531 122.820 0.050 0.000 1.908 189 A HA 0.075 4.360 4.320 -0.058 0.000 0.218 189 A C 2.680 180.271 177.584 0.011 0.000 1.181 189 A CA 2.247 54.289 52.037 0.009 0.000 0.627 189 A CB -1.464 17.576 19.000 0.066 0.000 0.818 189 A HN 1.145 nan 8.150 nan 0.000 0.445 190 A N -0.378 122.464 122.820 0.036 0.000 1.933 190 A HA -0.182 4.104 4.320 -0.058 0.000 0.218 190 A C 1.925 179.534 177.584 0.042 0.000 1.175 190 A CA 1.748 53.808 52.037 0.038 0.000 0.628 190 A CB -0.496 18.525 19.000 0.035 0.000 0.814 190 A HN 0.654 nan 8.150 nan 0.000 0.444 191 E N -0.398 119.815 120.200 0.023 0.000 2.072 191 E HA -0.115 4.201 4.350 -0.058 0.000 0.190 191 E C 1.892 178.565 176.600 0.122 0.000 0.982 191 E CA 0.989 57.409 56.400 0.035 0.000 0.803 191 E CB -0.151 29.506 29.700 -0.073 0.000 0.755 191 E HN 0.552 nan 8.360 nan 0.000 0.453 192 I N 1.141 121.760 120.570 0.082 0.000 2.163 192 I HA -0.197 3.938 4.170 -0.058 0.000 0.240 192 I C 2.537 178.786 176.117 0.219 0.000 1.081 192 I CA 1.157 62.542 61.300 0.142 0.000 1.353 192 I CB -1.418 36.582 38.000 -0.000 0.000 1.054 192 I HN 0.032 nan 8.210 nan 0.000 0.407 193 A N 1.103 123.992 122.820 0.115 0.000 1.978 193 A HA -0.120 4.166 4.320 -0.058 0.000 0.220 193 A C 2.390 180.098 177.584 0.205 0.000 1.170 193 A CA 1.799 53.914 52.037 0.130 0.000 0.636 193 A CB -1.339 17.675 19.000 0.024 0.000 0.810 193 A HN 0.483 nan 8.150 nan 0.000 0.448 194 G N -0.571 108.311 108.800 0.137 0.000 2.559 194 G HA2 0.028 3.954 3.960 -0.058 0.000 0.216 194 G HA3 0.028 3.954 3.960 -0.058 0.000 0.216 194 G C 1.197 176.120 174.900 0.038 0.000 1.126 194 G CA 0.687 45.839 45.100 0.087 0.000 0.778 194 G HN 0.488 nan 8.290 nan 0.000 0.543 195 L N -0.747 120.486 121.223 0.017 0.000 2.591 195 L HA 0.366 4.672 4.340 -0.058 0.000 0.228 195 L C -0.015 176.579 176.870 -0.460 0.000 1.133 195 L CA -0.204 54.477 54.840 -0.265 0.000 0.880 195 L CB -0.121 41.654 42.059 -0.473 0.000 1.033 195 L HN 0.025 nan 8.230 nan 0.000 0.450 196 F N -1.157 118.745 119.950 -0.080 0.000 2.579 196 F HA 0.279 4.772 4.527 -0.058 0.000 0.324 196 F C 1.230 176.981 175.800 -0.081 0.000 1.058 196 F CA -0.850 57.097 58.000 -0.087 0.000 0.944 196 F CB 1.085 40.032 39.000 -0.087 0.000 1.245 196 F HN -0.206 nan 8.300 nan 0.000 0.477 197 D N -0.050 120.392 120.400 0.071 0.000 2.120 197 D HA -0.022 4.583 4.640 -0.058 0.000 0.202 197 D C 0.376 176.754 176.300 0.129 0.000 0.972 197 D CA 1.291 55.283 54.000 -0.012 0.000 0.837 197 D CB 0.228 40.795 40.800 -0.388 0.000 0.989 197 D HN 0.423 nan 8.370 nan 0.000 0.469 198 S N -0.335 115.502 115.700 0.227 0.000 2.632 198 S HA 0.701 5.136 4.470 -0.058 0.000 0.289 198 S C -0.714 173.979 174.600 0.155 0.000 1.115 198 S CA -0.839 57.459 58.200 0.164 0.000 0.889 198 S CB 2.446 65.726 63.200 0.134 0.000 1.116 198 S HN -0.034 nan 8.310 nan 0.000 0.486 199 I N 1.587 122.224 120.570 0.112 0.000 2.607 199 I HA 0.411 4.547 4.170 -0.058 0.000 0.290 199 I C -1.494 174.682 176.117 0.098 0.000 1.129 199 I CA -0.528 60.721 61.300 -0.085 0.000 1.042 199 I CB 2.046 39.964 38.000 -0.137 0.000 1.242 199 I HN 0.823 nan 8.210 nan 0.000 0.421 200 Y N 7.618 127.854 120.300 -0.106 0.000 2.341 200 Y HA 0.871 5.389 4.550 -0.055 0.000 0.337 200 Y C -0.835 174.965 175.900 -0.168 0.000 1.014 200 Y CA -1.404 56.666 58.100 -0.051 0.000 1.111 200 Y CB 1.107 39.576 38.460 0.014 0.000 1.194 200 Y HN 0.492 nan 8.280 nan 0.000 0.462 201 I N 2.119 122.335 120.570 -0.590 0.000 2.892 201 I HA 0.759 4.894 4.170 -0.058 0.000 0.306 201 I C -0.721 174.911 176.117 -0.809 0.000 1.078 201 I CA -1.053 59.749 61.300 -0.830 0.000 1.032 201 I CB 2.173 39.868 38.000 -0.509 0.000 1.229 201 I HN 0.554 nan 8.210 nan 0.000 0.435 202 S N 1.749 117.004 115.700 -0.743 0.000 2.578 202 S HA 0.649 5.085 4.470 -0.058 0.000 0.301 202 S C -0.418 173.856 174.600 -0.543 0.000 1.091 202 S CA -0.484 57.471 58.200 -0.408 0.000 1.032 202 S CB 1.061 64.088 63.200 -0.290 0.000 1.064 202 S HN 0.551 nan 8.310 nan 0.000 0.508 203 F N 2.450 122.487 119.950 0.145 0.000 2.661 203 F HA 0.322 4.814 4.527 -0.059 0.000 0.306 203 F C 0.199 176.151 175.800 0.253 0.000 1.094 203 F CA -0.621 57.505 58.000 0.211 0.000 1.254 203 F CB 0.076 39.231 39.000 0.258 0.000 1.040 203 F HN 0.654 nan 8.300 nan 0.000 0.562 207 L N 1.398 122.767 121.223 0.243 0.000 2.291 207 L HA 0.297 4.602 4.340 -0.058 0.000 0.214 207 L C 2.130 179.035 176.870 0.058 0.000 1.120 207 L CA 1.096 56.053 54.840 0.196 0.000 0.799 207 L CB -0.227 41.959 42.059 0.211 0.000 0.925 207 L HN 0.554 nan 8.230 nan 0.000 0.446 208 G N -0.042 108.792 108.800 0.057 0.000 2.176 208 G HA2 -0.225 3.700 3.960 -0.058 0.000 0.252 208 G HA3 -0.225 3.700 3.960 -0.058 0.000 0.252 208 G C 0.569 175.312 174.900 -0.261 0.000 1.024 208 G CA 0.061 45.075 45.100 -0.144 0.000 0.755 208 G HN 0.528 nan 8.290 nan 0.000 0.507 209 G N -1.013 107.805 108.800 0.031 0.000 2.485 209 G HA2 0.585 4.510 3.960 -0.058 0.000 0.260 209 G HA3 0.585 4.510 3.960 -0.058 0.000 0.260 209 G C 1.278 176.273 174.900 0.158 0.000 1.459 209 G CA -0.039 45.123 45.100 0.104 0.000 1.060 209 G HN 0.361 nan 8.290 nan 0.000 0.546 210 I N -0.165 120.557 120.570 0.254 0.000 2.729 210 I HA 0.383 4.519 4.170 -0.058 0.000 0.256 210 I C 1.120 177.269 176.117 0.053 0.000 1.115 210 I CA 1.082 62.495 61.300 0.188 0.000 1.446 210 I CB 0.159 38.335 38.000 0.293 0.000 1.176 210 I HN 0.539 nan 8.210 nan 0.000 0.446 211 A N -0.197 122.667 122.820 0.072 0.000 2.544 211 A HA 0.650 4.936 4.320 -0.058 0.000 0.291 211 A C -0.568 176.975 177.584 -0.068 0.000 1.055 211 A CA 0.056 51.943 52.037 -0.250 0.000 0.651 211 A CB 0.701 19.224 19.000 -0.795 0.000 1.296 211 A HN 0.535 nan 8.150 nan 0.000 0.431 212 G N -1.672 107.073 108.800 -0.092 0.000 2.515 212 G HA2 0.665 4.590 3.960 -0.058 0.000 0.686 212 G HA3 0.665 4.590 3.960 -0.058 0.000 0.686 212 G C -0.453 174.491 174.900 0.075 0.000 1.274 212 G CA 0.361 45.399 45.100 -0.103 0.000 0.874 212 G HN 2.768 nan 8.290 nan 0.000 0.631 213 A N 0.228 122.903 122.820 -0.241 0.000 2.594 213 A HA 0.831 5.116 4.320 -0.058 0.000 0.295 213 A C -0.937 176.690 177.584 0.072 0.000 1.071 213 A CA -0.634 51.476 52.037 0.121 0.000 0.685 213 A CB 1.614 20.718 19.000 0.173 0.000 1.285 213 A HN 1.380 nan 8.150 nan 0.000 0.405 214 I N 1.471 122.245 120.570 0.339 0.000 2.474 214 I HA 0.432 4.568 4.170 -0.058 0.000 0.294 214 I C -1.241 175.090 176.117 0.356 0.000 1.005 214 I CA -0.594 60.941 61.300 0.392 0.000 1.113 214 I CB 1.662 39.944 38.000 0.468 0.000 1.289 214 I HN 0.632 nan 8.210 nan 0.000 0.436 215 L N 6.858 128.318 121.223 0.396 0.000 2.305 215 L HA 0.763 5.069 4.340 -0.058 0.000 0.284 215 L C -0.365 176.741 176.870 0.392 0.000 1.013 215 L CA -0.104 54.952 54.840 0.359 0.000 0.819 215 L CB 1.227 43.445 42.059 0.265 0.000 1.227 215 L HN 0.664 nan 8.230 nan 0.000 0.417 216 A N 3.123 126.141 122.820 0.330 0.000 2.356 216 A HA 1.033 5.319 4.320 -0.058 0.000 0.323 216 A C -0.067 177.651 177.584 0.222 0.000 1.119 216 A CA 0.156 52.362 52.037 0.282 0.000 0.790 216 A CB 1.502 20.630 19.000 0.214 0.000 1.273 216 A HN 1.201 nan 8.150 nan 0.000 0.452 217 G N -0.151 108.769 108.800 0.200 0.000 2.323 217 G HA2 0.511 4.436 3.960 -0.058 0.000 0.291 217 G HA3 0.511 4.436 3.960 -0.058 0.000 0.291 217 G C -3.538 171.468 174.900 0.176 0.000 1.278 217 G CA -0.587 44.557 45.100 0.073 0.000 0.860 217 G HN 0.561 nan 8.290 nan 0.000 0.504 218 P HA 0.398 nan 4.420 nan 0.000 0.272 218 P C 0.982 178.434 177.300 0.254 0.000 1.230 218 P CA 0.705 63.934 63.100 0.215 0.000 0.788 218 P CB 1.131 32.979 31.700 0.246 0.000 0.949 219 A N 2.720 125.652 122.820 0.188 0.000 1.892 219 A HA -0.230 4.056 4.320 -0.058 0.000 0.218 219 A C 2.126 179.809 177.584 0.164 0.000 1.188 219 A CA 2.524 54.658 52.037 0.163 0.000 0.631 219 A CB -1.781 17.291 19.000 0.119 0.000 0.822 219 A HN 0.555 nan 8.150 nan 0.000 0.447 220 A N -1.082 121.838 122.820 0.167 0.000 1.865 220 A HA -0.081 4.204 4.320 -0.058 0.000 0.217 220 A C 2.097 179.765 177.584 0.141 0.000 1.191 220 A CA 1.714 53.836 52.037 0.141 0.000 0.623 220 A CB -0.882 18.207 19.000 0.148 0.000 0.826 220 A HN 0.813 nan 8.150 nan 0.000 0.444 221 F N 0.691 120.647 119.950 0.010 0.000 2.065 221 F HA -0.315 4.183 4.527 -0.049 0.000 0.298 221 F C 2.437 178.216 175.800 -0.036 0.000 1.112 221 F CA 2.092 60.027 58.000 -0.108 0.000 1.212 221 F CB -0.654 38.226 39.000 -0.200 0.000 0.975 221 F HN 0.306 nan 8.300 nan 0.000 0.476 222 C N 0.574 120.002 119.300 0.213 0.000 2.425 222 C HA -0.171 4.255 4.460 -0.058 0.000 0.277 222 C C 2.669 177.683 174.990 0.040 0.000 1.280 222 C CA 1.158 60.250 59.018 0.123 0.000 1.744 222 C CB -1.357 26.526 27.740 0.239 0.000 1.989 222 C HN 0.591 nan 8.230 nan 0.000 0.491 223 Q N 0.241 120.070 119.800 0.048 0.000 2.061 223 Q HA -0.198 4.108 4.340 -0.058 0.000 0.204 223 Q C 2.222 178.214 176.000 -0.013 0.000 0.984 223 Q CA 2.191 58.008 55.803 0.025 0.000 0.846 223 Q CB -0.476 28.281 28.738 0.032 0.000 0.902 223 Q HN 0.648 nan 8.270 nan 0.000 0.421 224 T N 0.769 115.296 114.554 -0.046 0.000 2.788 224 T HA -0.121 4.194 4.350 -0.058 0.000 0.268 224 T C 1.878 176.581 174.700 0.005 0.000 1.044 224 T CA 1.113 63.183 62.100 -0.051 0.000 1.139 224 T CB -0.255 68.578 68.868 -0.058 0.000 0.867 224 T HN 0.401 nan 8.240 nan 0.000 0.454 225 A N 1.756 124.515 122.820 -0.100 0.000 1.972 225 A HA -0.085 4.201 4.320 -0.058 0.000 0.219 225 A C 2.353 180.033 177.584 0.160 0.000 1.169 225 A CA 1.159 53.209 52.037 0.022 0.000 0.635 225 A CB -0.433 18.484 19.000 -0.138 0.000 0.810 225 A HN 0.397 nan 8.150 nan 0.000 0.446 226 R N -0.708 119.826 120.500 0.057 0.000 2.148 226 R HA -0.016 4.289 4.340 -0.058 0.000 0.227 226 R C 1.798 178.111 176.300 0.021 0.000 1.103 226 R CA 1.349 57.457 56.100 0.015 0.000 0.983 226 R CB -0.428 29.876 30.300 0.006 0.000 0.874 226 R HN 0.585 nan 8.270 nan 0.000 0.451 227 I N -1.084 119.485 120.570 -0.002 0.000 2.252 227 I HA -0.238 3.897 4.170 -0.058 0.000 0.245 227 I C 1.775 177.877 176.117 -0.025 0.000 1.102 227 I CA 1.351 62.605 61.300 -0.077 0.000 1.385 227 I CB -0.214 37.667 38.000 -0.199 0.000 1.064 227 I HN 0.201 nan 8.210 nan 0.000 0.414 228 W N 1.303 122.650 121.300 0.079 0.000 2.388 228 W HA -0.160 4.490 4.660 -0.016 0.000 0.294 228 W C 2.660 179.347 176.519 0.280 0.000 1.212 228 W CA 0.989 58.450 57.345 0.194 0.000 1.271 228 W CB -0.182 29.393 29.460 0.191 0.000 1.126 228 W HN -0.002 nan 8.180 nan 0.000 0.535 229 K N 0.863 121.495 120.400 0.386 0.000 2.074 229 K HA -0.280 4.006 4.320 -0.058 0.000 0.209 229 K C 2.134 178.849 176.600 0.191 0.000 1.048 229 K CA 1.869 58.280 56.287 0.207 0.000 0.926 229 K CB -0.151 32.210 32.500 -0.230 0.000 0.713 229 K HN -0.037 nan 8.250 nan 0.000 0.444 230 R N 0.681 121.260 120.500 0.131 0.000 2.066 230 R HA -0.036 4.269 4.340 -0.058 0.000 0.232 230 R C 2.234 178.606 176.300 0.120 0.000 1.131 230 R CA 1.543 57.698 56.100 0.092 0.000 0.955 230 R CB -0.103 30.208 30.300 0.020 0.000 0.851 230 R HN 0.164 nan 8.270 nan 0.000 0.432 231 R N -1.182 119.402 120.500 0.140 0.000 2.096 231 R HA -0.196 4.109 4.340 -0.058 0.000 0.240 231 R C 2.099 178.493 176.300 0.157 0.000 1.139 231 R CA 1.995 58.167 56.100 0.119 0.000 0.952 231 R CB -0.563 29.810 30.300 0.121 0.000 0.854 231 R HN 0.310 nan 8.270 nan 0.000 0.436 232 Y N -0.042 120.368 120.300 0.184 0.000 2.574 232 Y HA -0.041 4.481 4.550 -0.047 0.000 0.294 232 Y C 1.609 177.577 175.900 0.112 0.000 1.142 232 Y CA 1.305 59.503 58.100 0.162 0.000 1.314 232 Y CB 0.016 38.601 38.460 0.208 0.000 0.991 232 Y HN 0.392 nan 8.280 nan 0.000 0.555 233 G N -0.425 108.508 108.800 0.222 0.000 2.160 233 G HA2 -0.253 3.672 3.960 -0.058 0.000 0.244 233 G HA3 -0.253 3.672 3.960 -0.058 0.000 0.244 233 G C 1.106 176.110 174.900 0.174 0.000 1.022 233 G CA 0.319 45.516 45.100 0.160 0.000 0.741 233 G HN 0.654 nan 8.290 nan 0.000 0.508 234 G N -0.791 108.125 108.800 0.195 0.000 3.020 234 G HA2 0.358 4.283 3.960 -0.058 0.000 0.217 234 G HA3 0.358 4.283 3.960 -0.058 0.000 0.217 234 G C 0.407 175.358 174.900 0.086 0.000 1.144 234 G CA 0.791 45.979 45.100 0.147 0.000 0.760 234 G HN 0.510 nan 8.290 nan 0.000 0.548 235 D N 1.171 121.631 120.400 0.100 0.000 2.639 235 D HA 0.295 4.901 4.640 -0.058 0.000 0.233 235 D C 0.084 176.498 176.300 0.189 0.000 1.161 235 D CA -0.577 53.486 54.000 0.106 0.000 1.003 235 D CB -0.146 40.715 40.800 0.101 0.000 1.034 235 D HN -0.186 nan 8.370 nan 0.000 0.514 236 L N 2.595 123.891 121.223 0.123 0.000 2.439 236 L HA 0.229 4.534 4.340 -0.058 0.000 0.269 236 L C 1.938 178.771 176.870 -0.062 0.000 1.179 236 L CA 0.139 55.026 54.840 0.079 0.000 0.828 236 L CB 0.652 42.738 42.059 0.045 0.000 1.106 236 L HN 0.345 nan 8.230 nan 0.000 0.467 237 I N 0.394 120.803 120.570 -0.267 0.000 2.194 237 I HA -0.223 3.913 4.170 -0.058 0.000 0.246 237 I C 0.352 176.227 176.117 -0.403 0.000 1.093 237 I CA 1.287 62.077 61.300 -0.850 0.000 1.355 237 I CB 0.298 37.838 38.000 -0.767 0.000 1.046 237 I HN 0.587 nan 8.210 nan 0.000 0.413 238 S N 0.349 115.925 115.700 -0.207 0.000 2.746 238 S HA 0.404 4.839 4.470 -0.058 0.000 0.273 238 S C 0.176 174.671 174.600 -0.176 0.000 1.172 238 S CA -0.617 57.513 58.200 -0.117 0.000 1.116 238 S CB 1.577 64.747 63.200 -0.050 0.000 1.057 238 S HN 0.174 nan 8.310 nan 0.000 0.483 239 L N 2.316 123.477 121.223 -0.103 0.000 2.592 239 L HA 0.076 4.382 4.340 -0.058 0.000 0.227 239 L C 1.988 178.734 176.870 -0.208 0.000 1.127 239 L CA 0.209 54.992 54.840 -0.094 0.000 0.884 239 L CB -0.414 41.682 42.059 0.061 0.000 1.065 239 L HN 0.850 nan 8.230 nan 0.000 0.457 240 Y N -0.449 119.757 120.300 -0.157 0.000 2.228 240 Y HA -0.138 4.377 4.550 -0.058 0.000 0.285 240 Y C -0.799 175.096 175.900 -0.008 0.000 1.178 240 Y CA 0.521 58.542 58.100 -0.132 0.000 1.202 240 Y CB -2.441 35.989 38.460 -0.049 0.000 0.974 240 Y HN 0.172 nan 8.280 nan 0.000 0.527 241 P HA -0.167 nan 4.420 nan 0.000 0.218 241 P C 0.879 178.139 177.300 -0.067 0.000 1.148 241 P CA 1.849 64.799 63.100 -0.250 0.000 0.822 241 P CB -0.210 31.074 31.700 -0.693 0.000 0.784 242 Y N -1.374 118.917 120.300 -0.015 0.000 2.347 242 Y HA 0.058 4.573 4.550 -0.059 0.000 0.294 242 Y C 2.317 178.139 175.900 -0.130 0.000 1.117 242 Y CA 0.164 58.294 58.100 0.049 0.000 1.184 242 Y CB -1.249 37.329 38.460 0.198 0.000 1.047 242 Y HN -0.132 nan 8.280 nan 0.000 0.546 243 I N -1.034 119.316 120.570 -0.366 0.000 2.142 243 I HA -0.259 3.876 4.170 -0.058 0.000 0.240 243 I C 2.132 177.926 176.117 -0.539 0.000 1.078 243 I CA 1.163 61.868 61.300 -0.992 0.000 1.343 243 I CB -0.615 36.744 38.000 -1.068 0.000 1.046 243 I HN -0.024 nan 8.210 nan 0.000 0.405 244 V N 0.909 120.673 119.914 -0.250 0.000 2.307 244 V HA -0.264 3.822 4.120 -0.058 0.000 0.245 244 V C 2.685 178.678 176.094 -0.168 0.000 1.045 244 V CA 2.217 64.374 62.300 -0.238 0.000 1.024 244 V CB -0.834 30.717 31.823 -0.455 0.000 0.651 244 V HN 0.611 nan 8.190 nan 0.000 0.449 245 S N 1.238 116.917 115.700 -0.035 0.000 2.368 245 S HA -0.177 4.259 4.470 -0.058 0.000 0.225 245 S C 2.157 176.945 174.600 0.314 0.000 1.030 245 S CA 1.401 59.708 58.200 0.179 0.000 0.999 245 S CB -0.680 62.740 63.200 0.366 0.000 0.844 245 S HN 0.576 nan 8.310 nan 0.000 0.459 246 A N 2.341 125.283 122.820 0.204 0.000 1.873 246 A HA -0.214 4.072 4.320 -0.058 0.000 0.218 246 A C 2.094 179.860 177.584 0.303 0.000 1.193 246 A CA 2.092 54.249 52.037 0.199 0.000 0.629 246 A CB -1.354 17.446 19.000 -0.333 0.000 0.826 246 A HN 0.530 nan 8.150 nan 0.000 0.447 247 D N -2.043 118.531 120.400 0.291 0.000 2.104 247 D HA -0.176 4.430 4.640 -0.058 0.000 0.194 247 D C 1.723 178.178 176.300 0.258 0.000 0.994 247 D CA 1.526 55.778 54.000 0.419 0.000 0.830 247 D CB -0.388 40.636 40.800 0.373 0.000 0.959 247 D HN 0.541 nan 8.370 nan 0.000 0.452 248 Y N 0.008 120.308 120.300 -0.000 0.000 2.081 248 Y HA -0.340 4.175 4.550 -0.058 0.000 0.280 248 Y C 2.008 177.776 175.900 -0.219 0.000 1.163 248 Y CA 1.908 59.882 58.100 -0.209 0.000 1.135 248 Y CB -0.572 37.607 38.460 -0.469 0.000 0.970 248 Y HN 0.047 nan 8.280 nan 0.000 0.498 249 Y N -1.977 118.461 120.300 0.229 0.000 2.286 249 Y HA -0.176 4.339 4.550 -0.058 0.000 0.293 249 Y C 2.336 178.297 175.900 0.101 0.000 1.124 249 Y CA 1.329 59.514 58.100 0.142 0.000 1.178 249 Y CB -1.306 37.289 38.460 0.225 0.000 1.010 249 Y HN 0.305 nan 8.280 nan 0.000 0.536 250 Y N 1.378 121.819 120.300 0.236 0.000 2.097 250 Y HA -0.258 4.258 4.550 -0.056 0.000 0.282 250 Y C 2.222 178.136 175.900 0.023 0.000 1.152 250 Y CA 1.923 60.121 58.100 0.163 0.000 1.136 250 Y CB -0.212 38.467 38.460 0.366 0.000 0.975 250 Y HN -0.003 nan 8.280 nan 0.000 0.498 251 E N 0.132 120.298 120.200 -0.057 0.000 2.077 251 E HA -0.200 4.115 4.350 -0.058 0.000 0.193 251 E C 2.243 178.668 176.600 -0.292 0.000 0.989 251 E CA 1.263 57.531 56.400 -0.220 0.000 0.800 251 E CB -0.772 28.856 29.700 -0.119 0.000 0.746 251 E HN 0.510 nan 8.360 nan 0.000 0.452 252 L N 0.843 121.873 121.223 -0.322 0.000 2.083 252 L HA -0.151 4.154 4.340 -0.058 0.000 0.209 252 L C 1.878 178.661 176.870 -0.145 0.000 1.083 252 L CA 1.834 56.512 54.840 -0.270 0.000 0.752 252 L CB 0.046 41.919 42.059 -0.310 0.000 0.899 252 L HN -0.047 nan 8.230 nan 0.000 0.433 253 R N -1.310 119.115 120.500 -0.125 0.000 2.476 253 R HA 0.083 4.388 4.340 -0.058 0.000 0.276 253 R C 1.881 178.062 176.300 -0.198 0.000 0.941 253 R CA 0.367 56.419 56.100 -0.080 0.000 1.088 253 R CB 0.130 30.483 30.300 0.088 0.000 1.216 253 R HN 0.385 nan 8.270 nan 0.000 0.533 254 K N 0.874 121.044 120.400 -0.385 0.000 2.113 254 K HA -0.155 4.131 4.320 -0.058 0.000 0.208 254 K C 0.194 176.632 176.600 -0.269 0.000 1.047 254 K CA 1.733 57.721 56.287 -0.499 0.000 0.928 254 K CB -0.036 31.912 32.500 -0.919 0.000 0.716 254 K HN 0.022 nan 8.250 nan 0.000 0.446 255 D N 0.887 121.152 120.400 -0.224 0.000 2.395 255 D HA 0.117 4.722 4.640 -0.058 0.000 0.226 255 D C 0.160 176.353 176.300 -0.177 0.000 1.146 255 D CA 0.062 53.968 54.000 -0.156 0.000 0.830 255 D CB 0.329 41.055 40.800 -0.123 0.000 0.958 255 D HN 0.236 nan 8.370 nan 0.000 0.501 259 Q N -0.139 119.643 119.800 -0.031 0.000 2.172 259 Q HA -0.028 4.277 4.340 -0.058 0.000 0.200 259 Q C 1.873 177.926 176.000 0.089 0.000 0.964 259 Q CA 1.305 57.104 55.803 -0.006 0.000 0.855 259 Q CB -0.336 28.387 28.738 -0.026 0.000 0.918 259 Q HN 0.445 nan 8.270 nan 0.000 0.444 260 Y N 0.065 120.392 120.300 0.044 0.000 2.242 260 Y HA -0.179 4.336 4.550 -0.058 0.000 0.291 260 Y C 2.253 178.183 175.900 0.050 0.000 1.137 260 Y CA 0.537 58.649 58.100 0.019 0.000 1.181 260 Y CB -1.132 37.362 38.460 0.056 0.000 0.989 260 Y HN 0.311 nan 8.280 nan 0.000 0.527 261 Y N 1.435 121.808 120.300 0.122 0.000 2.163 261 Y HA -0.138 4.378 4.550 -0.057 0.000 0.288 261 Y C 2.045 177.958 175.900 0.021 0.000 1.136 261 Y CA 1.584 59.724 58.100 0.066 0.000 1.147 261 Y CB -0.397 38.099 38.460 0.059 0.000 0.987 261 Y HN -0.019 nan 8.280 nan 0.000 0.509 262 E N 0.615 120.671 120.200 -0.241 0.000 2.085 262 E HA -0.253 4.063 4.350 -0.058 0.000 0.194 262 E C 2.111 178.575 176.600 -0.228 0.000 0.994 262 E CA 1.750 57.956 56.400 -0.324 0.000 0.801 262 E CB -0.404 29.189 29.700 -0.179 0.000 0.743 262 E HN 0.705 nan 8.360 nan 0.000 0.453 263 Q N 0.155 119.833 119.800 -0.204 0.000 2.119 263 Q HA -0.051 4.255 4.340 -0.058 0.000 0.201 263 Q C 2.164 177.959 176.000 -0.343 0.000 0.972 263 Q CA 1.283 56.822 55.803 -0.440 0.000 0.847 263 Q CB -0.150 28.145 28.738 -0.738 0.000 0.903 263 Q HN 0.246 nan 8.270 nan 0.000 0.433 264 A N 1.617 124.370 122.820 -0.112 0.000 1.877 264 A HA -0.230 4.055 4.320 -0.058 0.000 0.216 264 A C 1.910 179.503 177.584 0.015 0.000 1.186 264 A CA 1.535 53.636 52.037 0.107 0.000 0.620 264 A CB -0.331 18.808 19.000 0.231 0.000 0.822 264 A HN 0.173 nan 8.150 nan 0.000 0.443 265 K N -0.832 119.500 120.400 -0.113 0.000 2.103 265 K HA -0.164 4.122 4.320 -0.058 0.000 0.207 265 K C 2.312 178.811 176.600 -0.167 0.000 1.048 265 K CA 1.320 57.500 56.287 -0.178 0.000 0.930 265 K CB -0.153 32.191 32.500 -0.259 0.000 0.716 265 K HN 0.397 nan 8.250 nan 0.000 0.444 266 Q N 0.777 120.490 119.800 -0.145 0.000 2.084 266 Q HA -0.108 4.198 4.340 -0.058 0.000 0.202 266 Q C 2.215 178.139 176.000 -0.128 0.000 0.978 266 Q CA 1.319 57.053 55.803 -0.114 0.000 0.844 266 Q CB -0.185 28.527 28.738 -0.043 0.000 0.898 266 Q HN 0.370 nan 8.270 nan 0.000 0.426 267 L N -0.318 120.882 121.223 -0.038 0.000 2.044 267 L HA -0.122 4.183 4.340 -0.058 0.000 0.205 267 L C 2.364 179.180 176.870 -0.091 0.000 1.075 267 L CA 1.011 55.866 54.840 0.025 0.000 0.747 267 L CB -0.507 41.818 42.059 0.443 0.000 0.903 267 L HN 0.110 nan 8.230 nan 0.000 0.435 268 A N -0.560 122.123 122.820 -0.228 0.000 1.972 268 A HA -0.257 4.028 4.320 -0.058 0.000 0.219 268 A C 2.229 179.692 177.584 -0.201 0.000 1.169 268 A CA 1.800 53.598 52.037 -0.398 0.000 0.635 268 A CB -0.461 18.101 19.000 -0.730 0.000 0.810 268 A HN 0.491 nan 8.150 nan 0.000 0.446 269 E N -0.447 119.629 120.200 -0.206 0.000 2.072 269 E HA -0.211 4.105 4.350 -0.058 0.000 0.191 269 E C 2.148 178.624 176.600 -0.206 0.000 0.985 269 E CA 1.101 57.395 56.400 -0.177 0.000 0.801 269 E CB -0.148 29.451 29.700 -0.168 0.000 0.750 269 E HN 0.704 nan 8.360 nan 0.000 0.452 270 Q N -0.502 119.086 119.800 -0.354 0.000 2.084 270 Q HA -0.161 4.144 4.340 -0.058 0.000 0.202 270 Q C 2.120 177.953 176.000 -0.279 0.000 0.978 270 Q CA 1.242 56.717 55.803 -0.547 0.000 0.844 270 Q CB -0.186 27.747 28.738 -1.342 0.000 0.898 270 Q HN 0.327 nan 8.270 nan 0.000 0.426 271 F N 1.562 121.463 119.950 -0.083 0.000 2.113 271 F HA -0.139 4.354 4.527 -0.057 0.000 0.297 271 F C 2.179 177.928 175.800 -0.086 0.000 1.103 271 F CA 0.828 58.823 58.000 -0.009 0.000 1.248 271 F CB -0.616 38.383 39.000 -0.002 0.000 0.999 271 F HN 0.115 nan 8.300 nan 0.000 0.475 272 N N 0.187 118.932 118.700 0.075 0.000 2.166 272 N HA -0.116 4.589 4.740 -0.058 0.000 0.186 272 N C 1.945 177.462 175.510 0.011 0.000 1.019 272 N CA 1.244 54.308 53.050 0.024 0.000 0.856 272 N CB -0.467 38.011 38.487 -0.015 0.000 0.993 272 N HN 0.236 nan 8.380 nan 0.000 0.426 273 A N 1.076 123.889 122.820 -0.012 0.000 2.172 273 A HA 0.020 4.306 4.320 -0.058 0.000 0.216 273 A C 1.088 178.683 177.584 0.019 0.000 1.154 273 A CA 0.315 52.345 52.037 -0.012 0.000 0.701 273 A CB -0.351 18.624 19.000 -0.043 0.000 0.789 273 A HN 0.170 nan 8.150 nan 0.000 0.465 274 L N 1.072 122.320 121.223 0.042 0.000 2.380 274 L HA 0.259 4.564 4.340 -0.058 0.000 0.273 274 L C -2.268 174.641 176.870 0.065 0.000 1.138 274 L CA -2.017 52.862 54.840 0.064 0.000 0.832 274 L CB 0.677 42.769 42.059 0.055 0.000 1.124 274 L HN 0.051 nan 8.230 nan 0.000 0.454 275 P HA 0.145 nan 4.420 nan 0.000 0.276 275 P C 0.644 178.036 177.300 0.153 0.000 1.230 275 P CA 0.117 63.282 63.100 0.108 0.000 0.776 275 P CB 1.062 32.830 31.700 0.114 0.000 0.888 276 G N 0.955 109.836 108.800 0.135 0.000 2.148 276 G HA2 -0.155 3.771 3.960 -0.058 0.000 0.254 276 G HA3 -0.155 3.771 3.960 -0.058 0.000 0.254 276 G C -0.202 174.784 174.900 0.142 0.000 0.981 276 G CA 0.064 45.274 45.100 0.182 0.000 0.670 276 G HN 0.557 nan 8.290 nan 0.000 0.528 277 V N 2.264 122.202 119.914 0.040 0.000 2.709 277 V HA 0.849 4.935 4.120 -0.058 0.000 0.308 277 V C 0.092 176.182 176.094 -0.007 0.000 1.062 277 V CA -0.441 61.783 62.300 -0.126 0.000 0.901 277 V CB 1.954 33.612 31.823 -0.275 0.000 1.003 277 V HN 0.762 nan 8.190 nan 0.000 0.425 278 H N 1.374 120.341 119.070 -0.172 0.000 2.990 278 H HA 0.761 5.283 4.556 -0.057 0.000 0.343 278 H C -1.059 174.215 175.328 -0.090 0.000 1.270 278 H CA -0.329 55.658 56.048 -0.100 0.000 1.118 278 H CB 2.096 31.824 29.762 -0.057 0.000 1.861 278 H HN 0.650 nan 8.280 nan 0.000 0.544 279 T N -0.795 113.736 114.554 -0.040 0.000 2.912 279 T HA 0.532 4.847 4.350 -0.058 0.000 0.288 279 T C -0.257 174.506 174.700 0.105 0.000 1.030 279 T CA -0.629 61.426 62.100 -0.076 0.000 1.020 279 T CB 1.566 70.325 68.868 -0.181 0.000 1.056 279 T HN 0.841 nan 8.240 nan 0.000 0.480 280 T N 0.638 115.283 114.554 0.152 0.000 2.809 280 T HA 0.648 4.964 4.350 -0.058 0.000 0.284 280 T C -2.834 171.924 174.700 0.097 0.000 0.992 280 T CA -1.977 60.226 62.100 0.172 0.000 0.957 280 T CB 1.406 70.437 68.868 0.271 0.000 0.942 280 T HN 0.563 nan 8.240 nan 0.000 0.439 281 P HA 0.155 nan 4.420 nan 0.000 0.273 281 P C 0.837 178.136 177.300 -0.000 0.000 1.250 281 P CA -0.286 62.824 63.100 0.017 0.000 0.793 281 P CB 1.121 32.804 31.700 -0.028 0.000 1.011 282 E N 0.061 120.261 120.200 -0.000 0.000 2.049 282 E HA -0.108 4.208 4.350 -0.058 0.000 0.198 282 E C -0.137 176.410 176.600 -0.088 0.000 1.007 282 E CA 1.254 57.637 56.400 -0.029 0.000 0.809 282 E CB 0.003 29.692 29.700 -0.019 0.000 0.749 282 E HN 0.159 nan 8.360 nan 0.000 0.450 283 V N 2.605 122.479 119.914 -0.067 0.000 2.384 283 V HA 0.282 4.368 4.120 -0.058 0.000 0.287 283 V C -2.328 173.736 176.094 -0.049 0.000 1.020 283 V CA -1.777 60.480 62.300 -0.072 0.000 0.850 283 V CB 1.368 33.171 31.823 -0.033 0.000 0.987 283 V HN 0.165 nan 8.190 nan 0.000 0.436 284 P HA 0.067 nan 4.420 nan 0.000 0.268 284 P C 0.537 177.890 177.300 0.088 0.000 1.205 284 P CA 0.084 63.208 63.100 0.038 0.000 0.771 284 P CB 0.780 32.553 31.700 0.122 0.000 0.858 285 V N -0.166 119.677 119.914 -0.119 0.000 3.444 285 V HA 0.279 4.364 4.120 -0.058 0.000 0.308 285 V C 0.358 176.172 176.094 -0.467 0.000 1.371 285 V CA 0.673 62.683 62.300 -0.484 0.000 1.141 285 V CB -0.888 30.221 31.823 -1.191 0.000 1.037 285 V HN 0.624 nan 8.190 nan 0.000 0.433 286 S N 0.056 115.699 115.700 -0.095 0.000 2.873 286 S HA 0.426 4.862 4.470 -0.058 0.000 0.303 286 S C -0.414 174.315 174.600 0.215 0.000 1.222 286 S CA -0.279 57.894 58.200 -0.045 0.000 0.923 286 S CB 0.910 64.052 63.200 -0.096 0.000 1.286 286 S HN 0.627 nan 8.310 nan 0.000 0.571 290 H N 0.725 119.815 119.070 0.032 0.000 2.472 290 H HA 0.717 5.238 4.556 -0.058 0.000 0.335 290 H C -1.381 173.734 175.328 -0.354 0.000 1.136 290 H CA -1.114 54.805 56.048 -0.216 0.000 1.264 290 H CB 2.199 31.864 29.762 -0.161 0.000 1.486 290 H HN 0.586 nan 8.280 nan 0.000 0.517 291 L N 3.824 124.738 121.223 -0.515 0.000 2.333 291 L HA 0.265 4.570 4.340 -0.058 0.000 0.280 291 L C -1.142 175.151 176.870 -0.961 0.000 1.004 291 L CA -0.588 53.834 54.840 -0.696 0.000 0.820 291 L CB 0.891 42.563 42.059 -0.644 0.000 1.247 291 L HN 0.679 nan 8.230 nan 0.000 0.416 292 H N 5.415 124.120 119.070 -0.609 0.000 2.529 292 H HA 0.418 4.939 4.556 -0.058 0.000 0.348 292 H C -1.305 173.696 175.328 -0.546 0.000 1.079 292 H CA -0.348 55.429 56.048 -0.452 0.000 1.198 292 H CB 1.233 30.684 29.762 -0.519 0.000 1.521 292 H HN 0.438 nan 8.280 nan 0.000 0.514 293 F N 1.501 121.505 119.950 0.090 0.000 2.444 293 F HA 0.132 4.624 4.527 -0.058 0.000 0.342 293 F C 0.572 176.495 175.800 0.204 0.000 1.121 293 F CA -0.906 57.156 58.000 0.103 0.000 0.997 293 F CB 1.149 40.217 39.000 0.114 0.000 1.130 293 F HN 0.359 nan 8.300 nan 0.000 0.454 294 D N 2.556 123.169 120.400 0.355 0.000 2.458 294 D HA 0.420 5.026 4.640 -0.058 0.000 0.243 294 D C 0.554 177.022 176.300 0.280 0.000 1.146 294 D CA 1.060 55.236 54.000 0.294 0.000 0.877 294 D CB 0.860 41.794 40.800 0.224 0.000 1.176 294 D HN 0.888 nan 8.370 nan 0.000 0.461 295 G N 1.803 110.739 108.800 0.227 0.000 2.612 295 G HA2 -0.080 3.845 3.960 -0.058 0.000 0.686 295 G HA3 -0.080 3.845 3.960 -0.058 0.000 0.686 295 G C -0.806 174.171 174.900 0.128 0.000 1.274 295 G CA -0.932 44.260 45.100 0.153 0.000 0.849 295 G HN 0.334 nan 8.290 nan 0.000 0.595 296 Q N -0.376 119.464 119.800 0.067 0.000 2.256 296 Q HA 0.671 4.977 4.340 -0.058 0.000 0.232 296 Q C 1.774 177.785 176.000 0.017 0.000 0.965 296 Q CA 0.102 55.923 55.803 0.030 0.000 0.908 296 Q CB 1.083 29.826 28.738 0.007 0.000 1.209 296 Q HN 1.441 nan 8.270 nan 0.000 0.489 297 A N 1.156 123.974 122.820 -0.003 0.000 1.948 297 A HA -0.214 4.072 4.320 -0.058 0.000 0.220 297 A C 1.988 179.555 177.584 -0.028 0.000 1.177 297 A CA 2.254 54.279 52.037 -0.020 0.000 0.636 297 A CB -0.811 18.175 19.000 -0.022 0.000 0.815 297 A HN 0.799 nan 8.150 nan 0.000 0.449 298 A N 0.111 122.919 122.820 -0.019 0.000 1.917 298 A HA -0.246 4.039 4.320 -0.058 0.000 0.219 298 A C 1.764 179.329 177.584 -0.032 0.000 1.182 298 A CA 1.946 53.969 52.037 -0.022 0.000 0.633 298 A CB -0.520 18.471 19.000 -0.015 0.000 0.819 298 A HN 0.578 nan 8.150 nan 0.000 0.448 299 D N -0.663 119.721 120.400 -0.028 0.000 2.213 299 D HA -0.013 4.592 4.640 -0.058 0.000 0.205 299 D C 1.732 177.983 176.300 -0.081 0.000 0.961 299 D CA 0.762 54.736 54.000 -0.042 0.000 0.853 299 D CB -0.053 40.737 40.800 -0.015 0.000 0.967 299 D HN 0.367 nan 8.370 nan 0.000 0.496 300 I N 0.454 120.980 120.570 -0.073 0.000 2.628 300 I HA -0.070 4.066 4.170 -0.058 0.000 0.255 300 I C 2.458 178.475 176.117 -0.167 0.000 1.119 300 I CA 0.545 61.769 61.300 -0.126 0.000 1.448 300 I CB -1.010 36.943 38.000 -0.079 0.000 1.133 300 I HN -0.130 nan 8.210 nan 0.000 0.438 301 S N 1.431 117.060 115.700 -0.119 0.000 2.399 301 S HA -0.049 4.387 4.470 -0.058 0.000 0.231 301 S C -0.339 174.212 174.600 -0.082 0.000 1.022 301 S CA 1.267 59.407 58.200 -0.100 0.000 0.983 301 S CB -0.888 62.274 63.200 -0.062 0.000 0.803 301 S HN 0.143 nan 8.310 nan 0.000 0.480 302 P HA -0.062 nan 4.420 nan 0.000 0.217 302 P C 1.141 178.382 177.300 -0.099 0.000 1.150 302 P CA 1.304 64.359 63.100 -0.076 0.000 0.832 302 P CB -0.005 31.651 31.700 -0.075 0.000 0.787 303 K N -0.735 119.569 120.400 -0.161 0.000 2.025 303 K HA -0.053 4.232 4.320 -0.058 0.000 0.207 303 K C 2.127 178.645 176.600 -0.137 0.000 1.049 303 K CA 1.108 57.263 56.287 -0.220 0.000 0.933 303 K CB -0.781 31.439 32.500 -0.466 0.000 0.714 303 K HN 0.128 nan 8.250 nan 0.000 0.438 304 L N 1.274 122.430 121.223 -0.111 0.000 1.970 304 L HA -0.233 4.073 4.340 -0.058 0.000 0.212 304 L C 2.329 179.208 176.870 0.016 0.000 1.071 304 L CA 1.478 56.298 54.840 -0.033 0.000 0.751 304 L CB -0.498 41.516 42.059 -0.075 0.000 0.889 304 L HN 0.226 nan 8.230 nan 0.000 0.432 305 E N -0.449 119.750 120.200 -0.001 0.000 2.136 305 E HA -0.378 3.938 4.350 -0.058 0.000 0.208 305 E C 2.135 178.751 176.600 0.026 0.000 1.035 305 E CA 2.183 58.596 56.400 0.022 0.000 0.838 305 E CB -0.137 29.564 29.700 0.002 0.000 0.748 305 E HN 0.463 nan 8.360 nan 0.000 0.459 306 Q N 0.312 120.113 119.800 0.001 0.000 1.994 306 Q HA -0.129 4.176 4.340 -0.058 0.000 0.198 306 Q C 2.317 178.330 176.000 0.022 0.000 0.976 306 Q CA 1.282 57.086 55.803 0.002 0.000 0.828 306 Q CB 0.004 28.728 28.738 -0.023 0.000 0.894 306 Q HN 0.142 nan 8.270 nan 0.000 0.432 307 V N 1.510 121.437 119.914 0.022 0.000 2.277 307 V HA -0.375 3.710 4.120 -0.058 0.000 0.253 307 V C 2.343 178.502 176.094 0.109 0.000 1.067 307 V CA 2.470 64.802 62.300 0.053 0.000 1.047 307 V CB -0.603 31.238 31.823 0.029 0.000 0.649 307 V HN 0.505 nan 8.190 nan 0.000 0.447 308 Q N -1.068 118.810 119.800 0.130 0.000 2.123 308 Q HA -0.196 4.110 4.340 -0.058 0.000 0.199 308 Q C 2.268 178.312 176.000 0.073 0.000 0.966 308 Q CA 1.455 57.344 55.803 0.143 0.000 0.845 308 Q CB -0.149 28.694 28.738 0.176 0.000 0.907 308 Q HN 0.701 nan 8.270 nan 0.000 0.439 309 E N 1.051 121.284 120.200 0.056 0.000 2.051 309 E HA -0.194 4.121 4.350 -0.058 0.000 0.192 309 E C 1.881 178.496 176.600 0.026 0.000 0.991 309 E CA 1.071 57.491 56.400 0.033 0.000 0.799 309 E CB 0.109 29.825 29.700 0.025 0.000 0.748 309 E HN 0.355 nan 8.360 nan 0.000 0.449 310 E N -0.275 119.944 120.200 0.031 0.000 2.028 310 E HA -0.146 4.170 4.350 -0.058 0.000 0.191 310 E C 2.337 178.955 176.600 0.031 0.000 0.988 310 E CA 1.726 58.143 56.400 0.027 0.000 0.799 310 E CB -0.067 29.650 29.700 0.027 0.000 0.755 310 E HN 0.333 nan 8.360 nan 0.000 0.447 311 T N -2.513 112.071 114.554 0.049 0.000 2.942 311 T HA 0.063 4.379 4.350 -0.058 0.000 0.265 311 T C 1.686 176.395 174.700 0.014 0.000 1.062 311 T CA 0.699 62.828 62.100 0.048 0.000 1.139 311 T CB -0.114 68.814 68.868 0.101 0.000 0.883 311 T HN 0.317 nan 8.240 nan 0.000 0.468 312 G N 1.062 109.866 108.800 0.006 0.000 2.198 312 G HA2 -0.145 3.780 3.960 -0.058 0.000 0.260 312 G HA3 -0.145 3.780 3.960 -0.058 0.000 0.260 312 G C -0.295 174.556 174.900 -0.082 0.000 1.025 312 G CA 0.256 45.336 45.100 -0.034 0.000 0.769 312 G HN 0.731 nan 8.290 nan 0.000 0.507 313 L N 0.915 122.089 121.223 -0.081 0.000 2.333 313 L HA 0.791 5.096 4.340 -0.058 0.000 0.280 313 L C 0.586 177.304 176.870 -0.254 0.000 1.004 313 L CA -0.633 54.079 54.840 -0.214 0.000 0.820 313 L CB 1.490 43.401 42.059 -0.247 0.000 1.247 313 L HN 0.374 nan 8.230 nan 0.000 0.416 314 G N 3.622 112.202 108.800 -0.366 0.000 2.356 314 G HA2 0.386 4.311 3.960 -0.058 0.000 0.312 314 G HA3 0.386 4.311 3.960 -0.058 0.000 0.312 314 G C -0.034 174.802 174.900 -0.106 0.000 1.096 314 G CA -0.166 44.790 45.100 -0.240 0.000 0.950 314 G HN 0.625 nan 8.290 nan 0.000 0.428 315 F N 2.028 122.138 119.950 0.266 0.000 2.383 315 F HA 0.266 4.758 4.527 -0.058 0.000 0.287 315 F C 0.879 176.855 175.800 0.294 0.000 1.069 315 F CA 0.202 58.371 58.000 0.282 0.000 1.402 315 F CB 0.525 39.653 39.000 0.213 0.000 1.116 315 F HN 0.221 nan 8.300 nan 0.000 0.549 316 V N -0.484 119.697 119.914 0.445 0.000 2.711 316 V HA 0.483 4.569 4.120 -0.058 0.000 0.304 316 V C 0.509 176.510 176.094 -0.154 0.000 1.097 316 V CA -0.489 61.848 62.300 0.061 0.000 0.906 316 V CB 1.295 33.148 31.823 0.050 0.000 1.015 316 V HN 0.215 nan 8.190 nan 0.000 0.427 317 G N 3.167 111.620 108.800 -0.579 0.000 2.921 317 G HA2 0.313 4.239 3.960 -0.058 0.000 0.213 317 G HA3 0.313 4.239 3.960 -0.058 0.000 0.213 317 G C -0.023 174.847 174.900 -0.051 0.000 1.143 317 G CA 0.560 45.343 45.100 -0.528 0.000 0.764 317 G HN 0.924 nan 8.290 nan 0.000 0.542 318 Y N -1.831 118.340 120.300 -0.215 0.000 2.565 318 Y HA 0.710 5.226 4.550 -0.057 0.000 0.330 318 Y C -1.893 173.952 175.900 -0.091 0.000 1.150 318 Y CA -2.281 55.743 58.100 -0.127 0.000 1.055 318 Y CB 0.668 39.055 38.460 -0.122 0.000 1.337 318 Y HN -0.128 nan 8.280 nan 0.000 0.457 319 L N 3.431 124.559 121.223 -0.157 0.000 2.365 319 L HA 0.773 5.079 4.340 -0.058 0.000 0.273 319 L C -0.924 175.918 176.870 -0.047 0.000 1.000 319 L CA -1.377 53.348 54.840 -0.192 0.000 0.819 319 L CB 2.237 44.235 42.059 -0.101 0.000 1.284 319 L HN 0.630 nan 8.230 nan 0.000 0.418 320 V N 1.600 121.476 119.914 -0.063 0.000 2.350 320 V HA 0.201 4.286 4.120 -0.058 0.000 0.276 320 V C -0.240 175.825 176.094 -0.049 0.000 1.028 320 V CA -0.675 61.624 62.300 -0.002 0.000 0.860 320 V CB 1.294 33.131 31.823 0.023 0.000 0.990 320 V HN 0.582 nan 8.190 nan 0.000 0.453 321 D N 5.245 125.615 120.400 -0.050 0.000 2.371 321 D HA 0.282 4.888 4.640 -0.058 0.000 0.256 321 D C 0.198 176.403 176.300 -0.158 0.000 1.193 321 D CA 0.233 54.179 54.000 -0.091 0.000 0.881 321 D CB 0.881 41.647 40.800 -0.057 0.000 1.143 321 D HN 0.410 nan 8.370 nan 0.000 0.473 322 K N 1.301 121.516 120.400 -0.307 0.000 2.208 322 K HA 0.247 4.533 4.320 -0.058 0.000 0.240 322 K C -0.657 175.720 176.600 -0.373 0.000 1.088 322 K CA -0.781 55.241 56.287 -0.442 0.000 0.902 322 K CB 0.541 32.497 32.500 -0.906 0.000 1.355 322 K HN 0.200 nan 8.250 nan 0.000 0.526 323 D N 0.035 120.255 120.400 -0.300 0.000 2.402 323 D HA 0.293 4.899 4.640 -0.058 0.000 0.235 323 D C 0.767 177.092 176.300 0.041 0.000 1.226 323 D CA 1.019 54.972 54.000 -0.079 0.000 0.918 323 D CB -0.405 40.400 40.800 0.009 0.000 1.043 323 D HN 0.690 nan 8.370 nan 0.000 0.506 324 G N 2.917 111.742 108.800 0.041 0.000 2.195 324 G HA2 -0.251 3.675 3.960 -0.058 0.000 0.246 324 G HA3 -0.251 3.675 3.960 -0.058 0.000 0.246 324 G C -0.083 174.972 174.900 0.259 0.000 0.984 324 G CA 0.585 45.777 45.100 0.154 0.000 0.633 324 G HN 0.688 nan 8.290 nan 0.000 0.525 325 Y N -1.307 119.033 120.300 0.067 0.000 2.670 325 Y HA 0.712 5.228 4.550 -0.058 0.000 0.334 325 Y C 0.080 176.038 175.900 0.098 0.000 1.185 325 Y CA -1.852 56.307 58.100 0.099 0.000 1.053 325 Y CB 0.522 39.038 38.460 0.093 0.000 1.298 325 Y HN 0.884 nan 8.280 nan 0.000 0.459 326 C N -0.053 119.367 119.300 0.200 0.000 2.802 326 C HA 0.971 5.396 4.460 -0.058 0.000 0.307 326 C C -0.717 174.411 174.990 0.230 0.000 1.222 326 C CA -0.586 58.486 59.018 0.090 0.000 1.580 326 C CB 1.147 28.926 27.740 0.065 0.000 2.119 326 C HN 0.947 nan 8.230 nan 0.000 0.479 327 S N 0.196 115.956 115.700 0.100 0.000 2.634 327 S HA 0.929 5.364 4.470 -0.058 0.000 0.296 327 S C -0.562 173.905 174.600 -0.221 0.000 1.104 327 S CA -0.413 57.809 58.200 0.037 0.000 0.920 327 S CB 2.013 65.326 63.200 0.188 0.000 1.111 327 S HN 1.131 nan 8.310 nan 0.000 0.493 328 T N 0.727 115.051 114.554 -0.383 0.000 2.840 328 T HA 0.375 4.690 4.350 -0.058 0.000 0.317 328 T C -2.075 172.343 174.700 -0.470 0.000 1.401 328 T CA -0.566 61.172 62.100 -0.604 0.000 1.028 328 T CB 1.690 70.194 68.868 -0.607 0.000 1.317 328 T HN 0.669 nan 8.240 nan 0.000 0.495 329 E N 2.955 122.952 120.200 -0.337 0.000 2.166 329 E HA 0.547 4.863 4.350 -0.058 0.000 0.275 329 E C -0.880 175.609 176.600 -0.185 0.000 0.941 329 E CA -0.763 55.564 56.400 -0.122 0.000 0.784 329 E CB 0.648 30.392 29.700 0.073 0.000 1.115 329 E HN 0.360 nan 8.360 nan 0.000 0.399 330 I N 3.091 123.437 120.570 -0.373 0.000 2.378 330 I HA 0.277 4.413 4.170 -0.058 0.000 0.291 330 I C -0.560 175.327 176.117 -0.383 0.000 0.992 330 I CA -0.666 60.366 61.300 -0.447 0.000 1.154 330 I CB 1.329 38.811 38.000 -0.864 0.000 1.315 330 I HN 0.396 nan 8.210 nan 0.000 0.448 331 S N 5.043 120.622 115.700 -0.203 0.000 2.707 331 S HA 0.482 4.918 4.470 -0.058 0.000 0.303 331 S C -0.280 174.210 174.600 -0.182 0.000 1.132 331 S CA -0.518 57.584 58.200 -0.163 0.000 1.046 331 S CB 2.113 65.237 63.200 -0.126 0.000 1.004 331 S HN 0.276 nan 8.310 nan 0.000 0.483 332 V N 3.514 123.322 119.914 -0.176 0.000 2.530 332 V HA 0.699 4.785 4.120 -0.058 0.000 0.282 332 V C 0.982 176.671 176.094 -0.675 0.000 1.048 332 V CA 0.298 62.444 62.300 -0.257 0.000 0.997 332 V CB 1.046 32.786 31.823 -0.139 0.000 0.987 332 V HN 1.011 nan 8.190 nan 0.000 0.477 333 G N 2.220 110.505 108.800 -0.860 0.000 3.253 333 G HA2 0.266 4.191 3.960 -0.058 0.000 0.175 333 G HA3 0.266 4.191 3.960 -0.058 0.000 0.175 333 G C 0.058 174.560 174.900 -0.664 0.000 1.098 333 G CA -0.127 44.067 45.100 -1.510 0.000 0.790 333 G HN 0.470 nan 8.290 nan 0.000 0.648 334 D N 0.451 120.815 120.400 -0.060 0.000 2.348 334 D HA 0.073 4.679 4.640 -0.058 0.000 0.216 334 D C 2.406 178.793 176.300 0.145 0.000 0.970 334 D CA 0.977 55.126 54.000 0.249 0.000 0.889 334 D CB 0.146 41.176 40.800 0.384 0.000 0.912 334 D HN 0.305 nan 8.370 nan 0.000 0.524 335 A N -0.026 122.824 122.820 0.051 0.000 1.929 335 A HA -0.179 4.106 4.320 -0.058 0.000 0.216 335 A C 2.088 179.713 177.584 0.068 0.000 1.176 335 A CA 0.756 52.819 52.037 0.043 0.000 0.628 335 A CB -0.833 18.167 19.000 -0.000 0.000 0.816 335 A HN 0.320 nan 8.150 nan 0.000 0.444 336 Y N 0.756 121.042 120.300 -0.023 0.000 2.128 336 Y HA -0.142 4.374 4.550 -0.058 0.000 0.284 336 Y C 2.419 178.343 175.900 0.040 0.000 1.154 336 Y CA 1.752 59.859 58.100 0.011 0.000 1.149 336 Y CB -0.560 37.922 38.460 0.036 0.000 0.976 336 Y HN 0.260 nan 8.280 nan 0.000 0.505 337 G N -0.658 108.337 108.800 0.326 0.000 2.443 337 G HA2 -0.219 3.707 3.960 -0.058 0.000 0.219 337 G HA3 -0.219 3.707 3.960 -0.058 0.000 0.219 337 G C 1.366 176.325 174.900 0.099 0.000 1.131 337 G CA 0.875 46.119 45.100 0.240 0.000 0.775 337 G HN 0.519 nan 8.290 nan 0.000 0.547 338 E N -0.640 119.600 120.200 0.067 0.000 2.358 338 E HA 0.128 4.444 4.350 -0.058 0.000 0.195 338 E C 0.347 176.932 176.600 -0.025 0.000 1.010 338 E CA -0.229 56.188 56.400 0.028 0.000 0.856 338 E CB 0.037 29.759 29.700 0.037 0.000 0.795 338 E HN 0.329 nan 8.360 nan 0.000 0.504 339 L N 2.718 123.892 121.223 -0.081 0.000 2.265 339 L HA 0.143 4.448 4.340 -0.058 0.000 0.288 339 L C 0.026 176.823 176.870 -0.121 0.000 1.058 339 L CA -0.989 53.778 54.840 -0.122 0.000 0.809 339 L CB 0.519 42.456 42.059 -0.204 0.000 1.179 339 L HN 0.047 nan 8.230 nan 0.000 0.429 340 D N 1.163 121.519 120.400 -0.073 0.000 2.363 340 D HA -0.054 4.551 4.640 -0.058 0.000 0.240 340 D C 0.824 177.084 176.300 -0.066 0.000 1.236 340 D CA -0.458 53.511 54.000 -0.051 0.000 0.927 340 D CB 0.733 41.519 40.800 -0.024 0.000 1.150 340 D HN 0.444 nan 8.370 nan 0.000 0.458 341 Q N -0.186 119.591 119.800 -0.039 0.000 2.061 341 Q HA -0.250 4.056 4.340 -0.058 0.000 0.204 341 Q C 1.874 177.868 176.000 -0.010 0.000 0.984 341 Q CA 1.957 57.743 55.803 -0.028 0.000 0.846 341 Q CB -0.274 28.463 28.738 -0.002 0.000 0.902 341 Q HN 0.579 nan 8.270 nan 0.000 0.421 342 Q N -0.821 118.977 119.800 -0.004 0.000 2.084 342 Q HA -0.076 4.229 4.340 -0.058 0.000 0.202 342 Q C 2.109 178.118 176.000 0.015 0.000 0.978 342 Q CA 2.091 57.900 55.803 0.010 0.000 0.844 342 Q CB -0.652 28.091 28.738 0.008 0.000 0.898 342 Q HN 0.431 nan 8.270 nan 0.000 0.426 343 T N 0.408 114.957 114.554 -0.007 0.000 2.746 343 T HA -0.131 4.185 4.350 -0.058 0.000 0.267 343 T C 1.699 176.395 174.700 -0.007 0.000 1.039 343 T CA 1.390 63.480 62.100 -0.015 0.000 1.142 343 T CB -0.141 68.698 68.868 -0.047 0.000 0.866 343 T HN 0.248 nan 8.240 nan 0.000 0.444 344 R N 0.894 121.381 120.500 -0.023 0.000 2.092 344 R HA -0.054 4.252 4.340 -0.058 0.000 0.231 344 R C 2.202 178.631 176.300 0.214 0.000 1.119 344 R CA 1.320 57.444 56.100 0.040 0.000 0.970 344 R CB -0.253 30.021 30.300 -0.042 0.000 0.864 344 R HN 0.352 nan 8.270 nan 0.000 0.440 345 D N 0.800 121.285 120.400 0.141 0.000 2.117 345 D HA -0.125 4.481 4.640 -0.058 0.000 0.197 345 D C 1.787 178.188 176.300 0.168 0.000 0.987 345 D CA 1.543 55.638 54.000 0.157 0.000 0.829 345 D CB -0.222 40.623 40.800 0.075 0.000 0.961 345 D HN 0.235 nan 8.370 nan 0.000 0.460 346 A N 0.635 123.525 122.820 0.117 0.000 2.015 346 A HA 0.041 4.326 4.320 -0.058 0.000 0.219 346 A C 2.316 179.980 177.584 0.134 0.000 1.163 346 A CA 1.855 53.954 52.037 0.103 0.000 0.646 346 A CB -0.848 18.191 19.000 0.064 0.000 0.806 346 A HN 0.298 nan 8.150 nan 0.000 0.448 347 G N -1.195 107.706 108.800 0.170 0.000 2.404 347 G HA2 -0.122 3.803 3.960 -0.058 0.000 0.215 347 G HA3 -0.122 3.803 3.960 -0.058 0.000 0.215 347 G C 1.304 176.344 174.900 0.233 0.000 1.174 347 G CA 0.937 46.193 45.100 0.260 0.000 0.780 347 G HN 0.397 nan 8.290 nan 0.000 0.537 348 F N 1.868 121.967 119.950 0.249 0.000 2.269 348 F HA 0.047 4.539 4.527 -0.058 0.000 0.301 348 F C 2.928 178.755 175.800 0.044 0.000 1.082 348 F CA 0.900 58.958 58.000 0.096 0.000 1.360 348 F CB -0.065 38.965 39.000 0.051 0.000 1.041 348 F HN 0.246 nan 8.300 nan 0.000 0.512 349 A N -0.398 122.552 122.820 0.217 0.000 1.897 349 A HA -0.146 4.139 4.320 -0.058 0.000 0.215 349 A C 2.180 179.828 177.584 0.106 0.000 1.181 349 A CA 1.412 53.534 52.037 0.141 0.000 0.620 349 A CB -0.525 18.541 19.000 0.110 0.000 0.821 349 A HN 0.217 nan 8.150 nan 0.000 0.443 350 R N -0.489 120.066 120.500 0.091 0.000 2.081 350 R HA -0.080 4.225 4.340 -0.058 0.000 0.235 350 R C 1.810 178.143 176.300 0.056 0.000 1.131 350 R CA 1.493 57.631 56.100 0.064 0.000 0.960 350 R CB -0.948 29.390 30.300 0.063 0.000 0.856 350 R HN 0.379 nan 8.270 nan 0.000 0.436 351 L N 0.647 121.880 121.223 0.018 0.000 2.046 351 L HA -0.046 4.260 4.340 -0.058 0.000 0.208 351 L C 2.347 179.340 176.870 0.206 0.000 1.077 351 L CA 1.829 56.682 54.840 0.022 0.000 0.747 351 L CB -0.580 41.320 42.059 -0.265 0.000 0.896 351 L HN 0.182 nan 8.230 nan 0.000 0.432 352 R N -1.230 119.371 120.500 0.169 0.000 2.096 352 R HA -0.171 4.134 4.340 -0.058 0.000 0.235 352 R C 2.262 178.658 176.300 0.160 0.000 1.127 352 R CA 1.519 57.727 56.100 0.181 0.000 0.968 352 R CB -0.076 30.308 30.300 0.140 0.000 0.861 352 R HN 0.520 nan 8.270 nan 0.000 0.440 353 Q N -0.919 118.949 119.800 0.113 0.000 2.124 353 Q HA -0.094 4.211 4.340 -0.058 0.000 0.202 353 Q C 1.847 177.878 176.000 0.052 0.000 0.977 353 Q CA 1.460 57.307 55.803 0.073 0.000 0.850 353 Q CB 0.041 28.807 28.738 0.047 0.000 0.901 353 Q HN 0.373 nan 8.270 nan 0.000 0.429 354 A N -0.610 122.244 122.820 0.057 0.000 2.167 354 A HA 0.083 4.368 4.320 -0.058 0.000 0.214 354 A C 0.386 177.818 177.584 -0.253 0.000 1.151 354 A CA 0.505 52.484 52.037 -0.096 0.000 0.735 354 A CB 0.135 19.051 19.000 -0.140 0.000 0.802 354 A HN 0.147 nan 8.150 nan 0.000 0.467 355 F N 0.000 119.970 119.950 0.033 0.000 2.286 355 F HA 0.000 4.492 4.527 -0.058 0.000 0.279 355 F CA 0.000 58.037 58.000 0.061 0.000 1.383 355 F CB 0.000 39.065 39.000 0.109 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574