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 1qos_1_B DATA FIRST_RESID 3 DATA SEQUENCE SDDLSFNFDK FVPNQKNIIF QGDASVSTTG VLQVTKVSKP TTTSIGRALY DATA SEQUENCE AAPIQIWDSI TGKVASFATS FSFVVKADKS DGVDGLAFFL APANSQIPSG DATA SEQUENCE SSAGMFGLFS SSDSKSSNQI IAVEFDTYFG KAYNPWDPDF KHIGIDVNSI DATA SEQUENCE KSIKTVKWDW RNGEVADVVI TYRAPTKSLT VCLSYPSDGT SNIITASVDL DATA SEQUENCE KAILPEWVSV GFSGGVGNAA EFETHDVLSW YFTSNLE 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 0.000 174.595 174.600 -0.009 0.000 1.055 3 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 3 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 4 D N 0.457 120.847 120.400 -0.017 0.000 2.377 4 D HA 0.443 5.083 4.640 0.000 0.000 0.245 4 D C 0.232 176.525 176.300 -0.012 0.000 1.196 4 D CA -0.159 53.828 54.000 -0.022 0.000 0.962 4 D CB 0.447 41.219 40.800 -0.046 0.000 1.127 4 D HN 0.589 nan 8.370 nan 0.000 0.471 5 D N -0.733 119.663 120.400 -0.006 0.000 2.092 5 D HA -0.004 4.636 4.640 0.000 0.000 0.193 5 D C -0.012 176.302 176.300 0.023 0.000 0.994 5 D CA 1.087 55.095 54.000 0.014 0.000 0.828 5 D CB 0.121 40.931 40.800 0.018 0.000 0.963 5 D HN 0.057 nan 8.370 nan 0.000 0.450 6 L N -1.284 119.940 121.223 0.002 0.000 2.371 6 L HA 0.610 4.950 4.340 0.000 0.000 0.262 6 L C -1.531 175.269 176.870 -0.117 0.000 1.006 6 L CA -0.555 54.287 54.840 0.003 0.000 0.818 6 L CB 2.434 44.545 42.059 0.086 0.000 1.354 6 L HN -0.169 nan 8.230 nan 0.000 0.415 7 S N 3.203 118.815 115.700 -0.147 0.000 2.605 7 S HA 0.737 5.207 4.470 0.000 0.000 0.279 7 S C -1.690 172.736 174.600 -0.289 0.000 1.166 7 S CA -0.475 57.526 58.200 -0.332 0.000 0.975 7 S CB 0.349 63.431 63.200 -0.197 0.000 1.111 7 S HN 0.723 nan 8.310 nan 0.000 0.465 8 F N 2.369 121.977 119.950 -0.571 0.000 2.608 8 F HA 0.813 5.340 4.527 0.000 0.000 0.309 8 F C -1.033 174.324 175.800 -0.739 0.000 1.103 8 F CA -0.977 56.635 58.000 -0.646 0.000 0.954 8 F CB 1.021 39.511 39.000 -0.850 0.000 1.267 8 F HN 0.495 nan 8.300 nan 0.000 0.444 9 N N 1.878 120.416 118.700 -0.270 0.000 2.284 9 N HA 0.676 5.416 4.740 0.000 0.000 0.300 9 N C -2.198 173.231 175.510 -0.135 0.000 1.047 9 N CA -0.536 52.441 53.050 -0.121 0.000 0.821 9 N CB 1.306 39.866 38.487 0.122 0.000 1.337 9 N HN 0.531 nan 8.380 nan 0.000 0.482 10 F N 1.879 121.910 119.950 0.135 0.000 2.513 10 F HA 0.339 4.866 4.527 0.000 0.000 0.358 10 F C 0.816 176.563 175.800 -0.088 0.000 1.118 10 F CA -1.092 56.890 58.000 -0.029 0.000 1.037 10 F CB 1.416 40.325 39.000 -0.152 0.000 1.276 10 F HN 0.504 nan 8.300 nan 0.000 0.446 11 D N 1.888 122.370 120.400 0.136 0.000 2.144 11 D HA -0.099 4.541 4.640 0.000 0.000 0.200 11 D C 0.527 176.837 176.300 0.017 0.000 0.978 11 D CA 1.503 55.552 54.000 0.081 0.000 0.833 11 D CB 0.425 41.272 40.800 0.078 0.000 0.961 11 D HN 0.410 nan 8.370 nan 0.000 0.470 12 K N -1.075 119.290 120.400 -0.059 0.000 2.555 12 K HA 0.491 4.812 4.320 0.000 0.000 0.279 12 K C -1.245 175.221 176.600 -0.222 0.000 0.986 12 K CA -0.752 55.489 56.287 -0.077 0.000 0.880 12 K CB 0.554 33.084 32.500 0.051 0.000 1.474 12 K HN -0.272 nan 8.250 nan 0.000 0.433 13 F N 0.174 120.180 119.950 0.093 0.000 2.483 13 F HA 0.652 5.179 4.527 0.000 0.000 0.329 13 F C 0.230 176.050 175.800 0.034 0.000 1.064 13 F CA -0.888 57.127 58.000 0.024 0.000 0.986 13 F CB 1.988 41.016 39.000 0.046 0.000 1.218 13 F HN 0.423 nan 8.300 nan 0.000 0.484 14 V N -0.327 119.713 119.914 0.210 0.000 2.815 14 V HA 0.680 4.800 4.120 0.000 0.000 0.314 14 V C -2.718 173.449 176.094 0.121 0.000 1.064 14 V CA -2.861 59.518 62.300 0.131 0.000 0.952 14 V CB 1.524 33.398 31.823 0.085 0.000 1.020 14 V HN 0.540 nan 8.190 nan 0.000 0.439 15 P HA 0.164 nan 4.420 nan 0.000 0.267 15 P C -0.423 176.874 177.300 -0.005 0.000 1.209 15 P CA 0.467 63.569 63.100 0.003 0.000 0.763 15 P CB -0.120 31.573 31.700 -0.011 0.000 0.816 16 N N -0.208 118.447 118.700 -0.075 0.000 2.708 16 N HA -0.203 4.537 4.740 0.000 0.000 0.255 16 N C -0.127 175.460 175.510 0.128 0.000 1.046 16 N CA 0.406 53.438 53.050 -0.031 0.000 0.715 16 N CB -1.389 37.070 38.487 -0.046 0.000 0.895 16 N HN 0.606 nan 8.380 nan 0.000 0.545 17 Q N 0.517 120.478 119.800 0.268 0.000 2.313 17 Q HA 0.124 4.464 4.340 0.000 0.000 0.266 17 Q C 0.892 176.992 176.000 0.167 0.000 0.989 17 Q CA -0.090 55.827 55.803 0.190 0.000 0.890 17 Q CB 0.740 29.583 28.738 0.174 0.000 1.200 17 Q HN 0.192 nan 8.270 nan 0.000 0.396 18 K N 1.559 122.007 120.400 0.080 0.000 2.288 18 K HA -0.079 4.241 4.320 0.000 0.000 0.201 18 K C 0.627 177.217 176.600 -0.017 0.000 1.048 18 K CA 0.893 57.206 56.287 0.042 0.000 0.956 18 K CB 0.213 32.729 32.500 0.027 0.000 0.746 18 K HN 0.609 nan 8.250 nan 0.000 0.461 19 N N 0.012 118.694 118.700 -0.030 0.000 2.295 19 N HA 0.083 4.823 4.740 0.000 0.000 0.221 19 N C -0.462 174.945 175.510 -0.172 0.000 1.129 19 N CA 0.055 53.037 53.050 -0.113 0.000 0.836 19 N CB 0.110 38.590 38.487 -0.012 0.000 1.040 19 N HN 0.028 nan 8.380 nan 0.000 0.494 20 I N 0.660 121.125 120.570 -0.176 0.000 2.533 20 I HA 0.366 4.537 4.170 0.000 0.000 0.290 20 I C -0.612 175.228 176.117 -0.462 0.000 1.056 20 I CA -0.943 60.167 61.300 -0.317 0.000 1.057 20 I CB 2.425 40.167 38.000 -0.430 0.000 1.240 20 I HN -0.127 nan 8.210 nan 0.000 0.423 21 I N 5.895 126.224 120.570 -0.402 0.000 2.304 21 I HA 0.264 4.434 4.170 0.000 0.000 0.291 21 I C -0.824 175.077 176.117 -0.361 0.000 1.018 21 I CA -0.304 60.830 61.300 -0.276 0.000 1.260 21 I CB 0.550 38.461 38.000 -0.149 0.000 1.390 21 I HN 0.288 nan 8.210 nan 0.000 0.475 22 F N 5.109 125.049 119.950 -0.016 0.000 2.410 22 F HA 0.425 4.952 4.527 0.000 0.000 0.349 22 F C 0.377 176.170 175.800 -0.012 0.000 1.117 22 F CA -0.383 57.608 58.000 -0.015 0.000 1.104 22 F CB 0.940 39.926 39.000 -0.024 0.000 1.122 22 F HN 0.384 nan 8.300 nan 0.000 0.483 23 Q N 1.939 121.826 119.800 0.145 0.000 2.356 23 Q HA 0.622 4.962 4.340 0.000 0.000 0.270 23 Q C 0.362 176.404 176.000 0.071 0.000 1.058 23 Q CA -0.607 55.243 55.803 0.079 0.000 0.802 23 Q CB 2.516 31.275 28.738 0.034 0.000 1.303 23 Q HN 0.929 nan 8.270 nan 0.000 0.444 24 G N 2.259 111.087 108.800 0.046 0.000 2.512 24 G HA2 -0.278 3.683 3.960 0.000 0.000 0.254 24 G HA3 -0.278 3.683 3.960 0.000 0.000 0.254 24 G C -0.104 174.820 174.900 0.041 0.000 1.199 24 G CA 0.058 45.177 45.100 0.032 0.000 0.941 24 G HN 0.756 nan 8.290 nan 0.000 0.569 25 D N 1.910 122.333 120.400 0.038 0.000 2.349 25 D HA 0.333 4.973 4.640 0.000 0.000 0.224 25 D C 1.539 177.867 176.300 0.046 0.000 1.029 25 D CA 0.860 54.881 54.000 0.035 0.000 0.879 25 D CB -0.094 40.730 40.800 0.040 0.000 0.906 25 D HN 0.853 nan 8.370 nan 0.000 0.528 26 A N 1.341 124.212 122.820 0.085 0.000 2.546 26 A HA 0.310 4.630 4.320 0.000 0.000 0.243 26 A C 0.675 178.322 177.584 0.105 0.000 1.063 26 A CA 0.227 52.348 52.037 0.140 0.000 0.757 26 A CB 0.233 19.366 19.000 0.221 0.000 0.991 26 A HN 0.201 nan 8.150 nan 0.000 0.503 27 S N 0.187 115.899 115.700 0.020 0.000 2.636 27 S HA 0.596 5.067 4.470 0.000 0.000 0.268 27 S C -1.002 173.523 174.600 -0.124 0.000 1.159 27 S CA -0.122 57.931 58.200 -0.246 0.000 0.815 27 S CB 1.167 64.242 63.200 -0.209 0.000 1.130 27 S HN 2.024 nan 8.310 nan 0.000 0.471 28 V N 2.125 121.924 119.914 -0.192 0.000 2.443 28 V HA 0.737 4.858 4.120 0.000 0.000 0.293 28 V C 0.170 176.244 176.094 -0.033 0.000 1.021 28 V CA 0.180 62.448 62.300 -0.054 0.000 0.848 28 V CB 1.080 32.925 31.823 0.037 0.000 0.998 28 V HN 1.486 nan 8.190 nan 0.000 0.424 29 S N 3.904 119.608 115.700 0.006 0.000 2.589 29 S HA 0.086 4.556 4.470 0.000 0.000 0.265 29 S C 1.366 175.986 174.600 0.034 0.000 1.342 29 S CA 0.381 58.592 58.200 0.018 0.000 1.005 29 S CB 1.022 64.245 63.200 0.037 0.000 0.909 29 S HN 1.390 nan 8.310 nan 0.000 0.555 30 T N -2.120 112.450 114.554 0.027 0.000 3.098 30 T HA -0.045 4.305 4.350 0.000 0.000 0.266 30 T C 1.453 176.182 174.700 0.049 0.000 1.145 30 T CA 1.030 63.150 62.100 0.033 0.000 1.092 30 T CB -1.272 67.609 68.868 0.021 0.000 0.908 30 T HN 0.872 nan 8.240 nan 0.000 0.526 31 T N -2.193 112.397 114.554 0.059 0.000 3.129 31 T HA 0.462 4.812 4.350 0.000 0.000 0.251 31 T C 1.793 176.549 174.700 0.094 0.000 1.117 31 T CA 0.244 62.385 62.100 0.069 0.000 1.034 31 T CB -0.282 68.626 68.868 0.067 0.000 0.968 31 T HN 0.814 nan 8.240 nan 0.000 0.526 32 G N 0.545 109.413 108.800 0.112 0.000 2.131 32 G HA2 -0.163 3.797 3.960 0.000 0.000 0.223 32 G HA3 -0.163 3.797 3.960 0.000 0.000 0.223 32 G C 0.000 175.054 174.900 0.256 0.000 0.990 32 G CA -0.050 45.150 45.100 0.166 0.000 0.671 32 G HN 1.075 nan 8.290 nan 0.000 0.521 33 V N 0.547 120.581 119.914 0.199 0.000 2.483 33 V HA 0.817 4.937 4.120 0.000 0.000 0.295 33 V C 0.363 176.502 176.094 0.075 0.000 1.035 33 V CA -1.082 61.345 62.300 0.211 0.000 0.896 33 V CB 1.579 33.493 31.823 0.153 0.000 0.986 33 V HN 0.903 nan 8.190 nan 0.000 0.447 34 L N 6.997 128.160 121.223 -0.101 0.000 2.342 34 L HA 0.442 4.782 4.340 0.000 0.000 0.285 34 L C 0.218 176.992 176.870 -0.159 0.000 1.095 34 L CA 0.562 55.202 54.840 -0.333 0.000 0.843 34 L CB 0.624 42.088 42.059 -0.993 0.000 1.201 34 L HN 0.779 nan 8.230 nan 0.000 0.445 35 Q N 4.398 124.166 119.800 -0.054 0.000 2.456 35 Q HA 0.156 4.497 4.340 0.000 0.000 0.234 35 Q C 1.257 177.268 176.000 0.018 0.000 1.061 35 Q CA -0.088 55.719 55.803 0.006 0.000 0.896 35 Q CB 1.301 30.066 28.738 0.045 0.000 1.233 35 Q HN 0.786 nan 8.270 nan 0.000 0.506 36 V N -0.405 119.511 119.914 0.003 0.000 2.759 36 V HA -0.049 4.071 4.120 0.000 0.000 0.256 36 V C 0.732 176.861 176.094 0.059 0.000 1.080 36 V CA 1.069 63.383 62.300 0.023 0.000 1.101 36 V CB 0.168 31.986 31.823 -0.009 0.000 0.698 36 V HN 0.479 nan 8.190 nan 0.000 0.477 37 T N 1.120 115.734 114.554 0.101 0.000 2.823 37 T HA 0.334 4.684 4.350 0.000 0.000 0.279 37 T C -0.343 174.445 174.700 0.147 0.000 0.998 37 T CA -0.559 61.621 62.100 0.133 0.000 0.994 37 T CB 1.551 70.568 68.868 0.249 0.000 0.960 37 T HN 0.528 nan 8.240 nan 0.000 0.448 38 K N 3.004 123.492 120.400 0.147 0.000 2.447 38 K HA 0.205 4.525 4.320 0.000 0.000 0.281 38 K C -0.801 175.954 176.600 0.258 0.000 1.031 38 K CA -0.056 56.321 56.287 0.151 0.000 1.019 38 K CB 0.184 32.751 32.500 0.112 0.000 0.918 38 K HN 0.287 nan 8.250 nan 0.000 0.476 39 V N 4.192 124.229 119.914 0.204 0.000 2.275 39 V HA 0.240 4.360 4.120 0.000 0.000 0.272 39 V C -0.601 175.539 176.094 0.077 0.000 1.028 39 V CA -0.470 61.982 62.300 0.254 0.000 0.810 39 V CB 0.859 32.820 31.823 0.230 0.000 1.043 39 V HN 0.752 nan 8.190 nan 0.000 0.453 40 S N 2.878 118.561 115.700 -0.029 0.000 2.618 40 S HA 0.900 5.370 4.470 0.000 0.000 0.277 40 S C -0.143 174.353 174.600 -0.175 0.000 1.138 40 S CA -0.735 57.417 58.200 -0.080 0.000 0.844 40 S CB 2.070 65.248 63.200 -0.037 0.000 1.127 40 S HN 0.774 nan 8.310 nan 0.000 0.474 41 K N 2.355 122.683 120.400 -0.120 0.000 2.450 41 K HA 0.750 5.070 4.320 0.000 0.000 0.257 41 K C -2.399 174.152 176.600 -0.082 0.000 0.953 41 K CA -1.665 54.548 56.287 -0.124 0.000 0.844 41 K CB -0.300 32.142 32.500 -0.097 0.000 1.103 41 K HN 0.601 nan 8.250 nan 0.000 0.429 42 P HA 0.292 nan 4.420 nan 0.000 0.274 42 P C 0.059 177.271 177.300 -0.147 0.000 1.246 42 P CA -0.152 62.882 63.100 -0.110 0.000 0.795 42 P CB 0.701 32.357 31.700 -0.073 0.000 1.006 43 T N -1.815 112.611 114.554 -0.214 0.000 2.888 43 T HA 0.280 4.631 4.350 0.000 0.000 0.301 43 T C 0.244 174.905 174.700 -0.064 0.000 1.001 43 T CA -0.306 61.640 62.100 -0.257 0.000 1.147 43 T CB 0.122 68.754 68.868 -0.395 0.000 0.931 43 T HN 0.582 nan 8.240 nan 0.000 0.541 44 T N 1.856 116.415 114.554 0.008 0.000 2.908 44 T HA 0.444 4.794 4.350 0.000 0.000 0.290 44 T C 0.109 174.857 174.700 0.080 0.000 1.034 44 T CA -0.547 61.574 62.100 0.035 0.000 1.010 44 T CB 1.674 70.551 68.868 0.016 0.000 1.068 44 T HN 0.893 nan 8.240 nan 0.000 0.481 45 T N 2.546 117.126 114.554 0.043 0.000 2.908 45 T HA 0.418 4.768 4.350 0.000 0.000 0.301 45 T C -0.344 174.379 174.700 0.039 0.000 1.019 45 T CA 0.448 62.566 62.100 0.031 0.000 1.152 45 T CB -0.179 68.683 68.868 -0.010 0.000 0.966 45 T HN 0.704 nan 8.240 nan 0.000 0.540 46 S N 3.573 119.299 115.700 0.043 0.000 2.570 46 S HA 0.761 5.231 4.470 0.000 0.000 0.270 46 S C -1.642 172.970 174.600 0.019 0.000 1.149 46 S CA -0.838 57.387 58.200 0.042 0.000 0.837 46 S CB 0.932 64.183 63.200 0.085 0.000 1.124 46 S HN 0.676 nan 8.310 nan 0.000 0.465 47 I N 1.780 122.358 120.570 0.013 0.000 2.644 47 I HA 0.649 4.819 4.170 0.000 0.000 0.291 47 I C 0.001 176.124 176.117 0.010 0.000 1.180 47 I CA -0.552 60.747 61.300 -0.001 0.000 1.040 47 I CB 2.351 40.340 38.000 -0.019 0.000 1.255 47 I HN 0.816 nan 8.210 nan 0.000 0.422 48 G N 4.974 113.781 108.800 0.011 0.000 2.718 48 G HA2 0.787 4.747 3.960 0.000 0.000 0.295 48 G HA3 0.787 4.747 3.960 0.000 0.000 0.295 48 G C -1.645 173.274 174.900 0.033 0.000 1.421 48 G CA -0.730 44.389 45.100 0.031 0.000 0.902 48 G HN 0.498 nan 8.290 nan 0.000 0.501 49 R N -0.428 120.104 120.500 0.054 0.000 2.626 49 R HA 0.724 5.064 4.340 0.000 0.000 0.274 49 R C -1.137 175.208 176.300 0.075 0.000 1.031 49 R CA -0.900 55.252 56.100 0.086 0.000 0.898 49 R CB 2.597 32.933 30.300 0.061 0.000 1.222 49 R HN 0.820 nan 8.270 nan 0.000 0.455 50 A N 3.942 126.793 122.820 0.053 0.000 2.343 50 A HA 0.734 5.055 4.320 0.000 0.000 0.308 50 A C -0.855 176.665 177.584 -0.107 0.000 1.092 50 A CA -0.723 51.251 52.037 -0.104 0.000 0.751 50 A CB 0.921 19.824 19.000 -0.161 0.000 1.203 50 A HN 0.583 nan 8.150 nan 0.000 0.452 51 L N 1.073 122.213 121.223 -0.137 0.000 2.354 51 L HA 0.506 4.846 4.340 0.000 0.000 0.264 51 L C -0.513 176.358 176.870 0.002 0.000 1.008 51 L CA -1.068 53.719 54.840 -0.089 0.000 0.819 51 L CB 1.465 43.464 42.059 -0.100 0.000 1.339 51 L HN 0.724 nan 8.230 nan 0.000 0.420 52 Y N 1.269 121.576 120.300 0.013 0.000 2.526 52 Y HA 0.235 4.785 4.550 0.000 0.000 0.330 52 Y C 1.212 177.043 175.900 -0.114 0.000 1.156 52 Y CA 0.287 58.353 58.100 -0.058 0.000 1.419 52 Y CB 1.554 39.891 38.460 -0.205 0.000 1.250 52 Y HN 0.764 nan 8.280 nan 0.000 0.540 53 A N 5.594 127.985 122.820 -0.714 0.000 1.927 53 A HA -0.032 4.288 4.320 0.000 0.000 0.220 53 A C 1.321 178.623 177.584 -0.470 0.000 1.185 53 A CA 1.468 53.182 52.037 -0.537 0.000 0.639 53 A CB -1.230 17.494 19.000 -0.460 0.000 0.820 53 A HN 0.954 nan 8.150 nan 0.000 0.451 54 A N 0.012 122.422 122.820 -0.684 0.000 2.331 54 A HA 0.586 4.906 4.320 0.000 0.000 0.283 54 A C -2.452 175.140 177.584 0.013 0.000 1.142 54 A CA -1.452 50.449 52.037 -0.227 0.000 0.812 54 A CB 0.000 18.959 19.000 -0.068 0.000 1.074 54 A HN 0.258 nan 8.150 nan 0.000 0.497 55 P HA 0.449 nan 4.420 nan 0.000 0.274 55 P C -0.907 176.601 177.300 0.348 0.000 1.246 55 P CA -0.125 63.083 63.100 0.179 0.000 0.795 55 P CB 0.557 32.356 31.700 0.166 0.000 1.006 56 I N 0.628 121.378 120.570 0.300 0.000 2.474 56 I HA 0.258 4.428 4.170 0.000 0.000 0.294 56 I C 0.296 176.374 176.117 -0.065 0.000 1.005 56 I CA -0.479 60.936 61.300 0.192 0.000 1.113 56 I CB 1.776 39.826 38.000 0.082 0.000 1.289 56 I HN 0.247 nan 8.210 nan 0.000 0.436 57 Q N 4.740 124.231 119.800 -0.515 0.000 2.369 57 Q HA 0.235 4.576 4.340 0.000 0.000 0.247 57 Q C 0.441 176.151 176.000 -0.483 0.000 1.083 57 Q CA 0.099 55.199 55.803 -1.172 0.000 0.905 57 Q CB 0.601 28.468 28.738 -1.452 0.000 1.305 57 Q HN 0.695 nan 8.270 nan 0.000 0.465 58 I N 5.448 125.820 120.570 -0.330 0.000 2.876 58 I HA 0.115 4.285 4.170 0.000 0.000 0.264 58 I C -0.459 175.738 176.117 0.133 0.000 1.204 58 I CA 0.522 61.807 61.300 -0.025 0.000 1.485 58 I CB 0.269 38.314 38.000 0.076 0.000 1.103 58 I HN 0.688 nan 8.210 nan 0.000 0.446 59 W N -0.980 120.213 121.300 -0.179 0.000 3.146 59 W HA 0.424 5.084 4.660 0.000 0.000 0.319 59 W C -1.794 174.633 176.519 -0.154 0.000 1.258 59 W CA -1.177 56.101 57.345 -0.111 0.000 1.189 59 W CB 0.328 29.760 29.460 -0.046 0.000 1.412 59 W HN -0.258 nan 8.180 nan 0.000 0.567 60 D N 1.271 121.693 120.400 0.037 0.000 2.381 60 D HA 0.273 4.913 4.640 0.000 0.000 0.235 60 D C 1.294 177.610 176.300 0.027 0.000 1.068 60 D CA -0.151 53.772 54.000 -0.128 0.000 0.832 60 D CB 2.093 42.865 40.800 -0.046 0.000 1.101 60 D HN 0.367 nan 8.370 nan 0.000 0.515 61 S N 3.369 118.957 115.700 -0.186 0.000 2.399 61 S HA -0.147 4.324 4.470 0.000 0.000 0.231 61 S C 2.048 176.705 174.600 0.095 0.000 1.022 61 S CA 0.521 58.760 58.200 0.065 0.000 0.983 61 S CB -0.326 62.839 63.200 -0.059 0.000 0.803 61 S HN 0.624 nan 8.310 nan 0.000 0.480 62 I N 2.384 122.971 120.570 0.030 0.000 2.252 62 I HA -0.128 4.043 4.170 0.000 0.000 0.245 62 I C 2.774 178.924 176.117 0.055 0.000 1.102 62 I CA 1.674 62.997 61.300 0.039 0.000 1.385 62 I CB -0.630 37.382 38.000 0.020 0.000 1.064 62 I HN 0.585 nan 8.210 nan 0.000 0.414 63 T N -3.333 111.258 114.554 0.062 0.000 3.001 63 T HA 0.361 4.711 4.350 0.000 0.000 0.251 63 T C 1.573 176.327 174.700 0.089 0.000 1.040 63 T CA 0.432 62.571 62.100 0.064 0.000 0.985 63 T CB 0.880 69.776 68.868 0.047 0.000 1.011 63 T HN 0.472 nan 8.240 nan 0.000 0.509 64 G N 1.910 110.798 108.800 0.146 0.000 2.212 64 G HA2 -0.292 3.668 3.960 0.000 0.000 0.266 64 G HA3 -0.292 3.668 3.960 0.000 0.000 0.266 64 G C 0.053 175.041 174.900 0.148 0.000 0.978 64 G CA 0.297 45.495 45.100 0.162 0.000 0.632 64 G HN 0.678 nan 8.290 nan 0.000 0.537 65 K N 0.270 120.748 120.400 0.130 0.000 2.401 65 K HA 0.470 4.791 4.320 0.000 0.000 0.278 65 K C 0.232 176.931 176.600 0.164 0.000 1.018 65 K CA -0.113 56.239 56.287 0.109 0.000 0.981 65 K CB 1.586 34.130 32.500 0.073 0.000 0.933 65 K HN 0.087 nan 8.250 nan 0.000 0.477 66 V N 2.228 122.226 119.914 0.141 0.000 2.513 66 V HA 0.414 4.534 4.120 0.000 0.000 0.299 66 V C 0.006 176.209 176.094 0.180 0.000 1.035 66 V CA -1.072 61.345 62.300 0.195 0.000 0.889 66 V CB 1.598 33.524 31.823 0.173 0.000 0.988 66 V HN 0.924 nan 8.190 nan 0.000 0.440 67 A N 3.312 126.263 122.820 0.217 0.000 2.371 67 A HA 0.656 4.976 4.320 0.000 0.000 0.257 67 A C 0.323 178.085 177.584 0.298 0.000 1.089 67 A CA -0.140 52.018 52.037 0.201 0.000 0.794 67 A CB 0.380 19.488 19.000 0.179 0.000 1.029 67 A HN 0.764 nan 8.150 nan 0.000 0.488 68 S N 0.659 116.471 115.700 0.186 0.000 2.451 68 S HA 0.701 5.171 4.470 0.000 0.000 0.301 68 S C -0.609 174.072 174.600 0.135 0.000 1.116 68 S CA -0.341 57.934 58.200 0.125 0.000 1.093 68 S CB 0.551 63.720 63.200 -0.052 0.000 1.017 68 S HN 0.687 nan 8.310 nan 0.000 0.482 69 F N 0.414 120.418 119.950 0.090 0.000 2.654 69 F HA 1.004 5.532 4.527 0.000 0.000 0.334 69 F C -0.569 175.150 175.800 -0.135 0.000 1.078 69 F CA -1.506 56.419 58.000 -0.126 0.000 0.986 69 F CB 0.978 39.885 39.000 -0.156 0.000 1.362 69 F HN 0.598 nan 8.300 nan 0.000 0.498 70 A N 0.849 123.602 122.820 -0.111 0.000 2.540 70 A HA 0.648 4.968 4.320 0.000 0.000 0.297 70 A C -1.256 176.268 177.584 -0.100 0.000 1.056 70 A CA -0.410 51.572 52.037 -0.091 0.000 0.700 70 A CB 1.358 20.305 19.000 -0.088 0.000 1.280 70 A HN 1.101 nan 8.150 nan 0.000 0.398 71 T N 0.269 114.882 114.554 0.097 0.000 2.912 71 T HA 0.745 5.095 4.350 0.000 0.000 0.299 71 T C -0.982 173.877 174.700 0.265 0.000 1.052 71 T CA -0.118 62.111 62.100 0.215 0.000 0.996 71 T CB 1.444 70.547 68.868 0.391 0.000 1.070 71 T HN 1.463 nan 8.240 nan 0.000 0.465 72 S N 3.029 118.984 115.700 0.425 0.000 2.538 72 S HA 0.920 5.390 4.470 0.000 0.000 0.288 72 S C -1.511 173.426 174.600 0.560 0.000 1.108 72 S CA -0.671 57.699 58.200 0.283 0.000 0.971 72 S CB 0.472 63.780 63.200 0.181 0.000 1.041 72 S HN 0.689 nan 8.310 nan 0.000 0.483 73 F N 0.244 120.387 119.950 0.322 0.000 2.741 73 F HA 0.800 5.327 4.527 0.000 0.000 0.311 73 F C -0.993 174.940 175.800 0.222 0.000 1.149 73 F CA -0.900 57.311 58.000 0.352 0.000 0.930 73 F CB 1.041 40.298 39.000 0.428 0.000 1.312 73 F HN 0.329 nan 8.300 nan 0.000 0.450 74 S N 1.527 117.493 115.700 0.444 0.000 2.532 74 S HA 0.820 5.291 4.470 0.000 0.000 0.299 74 S C -1.274 173.539 174.600 0.355 0.000 1.105 74 S CA -0.636 57.711 58.200 0.245 0.000 1.018 74 S CB 1.424 64.706 63.200 0.138 0.000 1.021 74 S HN 0.791 nan 8.310 nan 0.000 0.483 75 F N 0.209 120.225 119.950 0.109 0.000 2.650 75 F HA 0.958 5.486 4.527 0.000 0.000 0.320 75 F C -1.454 174.417 175.800 0.118 0.000 1.091 75 F CA -1.217 56.832 58.000 0.082 0.000 0.962 75 F CB 0.880 39.891 39.000 0.020 0.000 1.363 75 F HN 0.293 nan 8.300 nan 0.000 0.482 76 V N 1.541 121.635 119.914 0.300 0.000 2.760 76 V HA 0.640 4.760 4.120 0.000 0.000 0.309 76 V C -1.239 175.062 176.094 0.345 0.000 1.077 76 V CA -0.838 61.597 62.300 0.226 0.000 0.910 76 V CB 1.828 33.743 31.823 0.154 0.000 1.008 76 V HN 0.796 nan 8.190 nan 0.000 0.424 77 V N 4.082 124.232 119.914 0.393 0.000 2.398 77 V HA 0.440 4.560 4.120 0.000 0.000 0.282 77 V C -0.232 176.075 176.094 0.354 0.000 1.014 77 V CA -0.665 61.827 62.300 0.321 0.000 0.838 77 V CB 1.586 33.666 31.823 0.429 0.000 1.018 77 V HN 0.859 nan 8.190 nan 0.000 0.432 78 K N 3.977 124.473 120.400 0.160 0.000 2.265 78 K HA 0.818 5.138 4.320 0.000 0.000 0.267 78 K C -0.315 176.373 176.600 0.145 0.000 0.994 78 K CA -0.336 56.054 56.287 0.173 0.000 0.860 78 K CB 1.567 34.141 32.500 0.124 0.000 1.099 78 K HN 0.733 nan 8.250 nan 0.000 0.448 79 A N 3.676 126.646 122.820 0.248 0.000 2.324 79 A HA 0.266 4.586 4.320 0.000 0.000 0.330 79 A C 0.099 177.809 177.584 0.210 0.000 1.165 79 A CA -0.698 51.474 52.037 0.224 0.000 0.813 79 A CB 0.800 19.995 19.000 0.324 0.000 1.197 79 A HN 0.918 nan 8.150 nan 0.000 0.484 80 D N 1.197 121.738 120.400 0.234 0.000 2.097 80 D HA -0.045 4.595 4.640 0.000 0.000 0.197 80 D C 0.699 177.079 176.300 0.134 0.000 0.984 80 D CA 1.440 55.546 54.000 0.178 0.000 0.826 80 D CB 0.121 41.029 40.800 0.181 0.000 0.973 80 D HN 0.447 nan 8.370 nan 0.000 0.460 81 K N 0.099 120.587 120.400 0.147 0.000 2.731 81 K HA 0.144 4.465 4.320 0.000 0.000 0.284 81 K C 1.599 178.286 176.600 0.144 0.000 1.027 81 K CA 0.128 56.489 56.287 0.123 0.000 1.040 81 K CB 0.221 32.793 32.500 0.119 0.000 1.334 81 K HN -0.065 nan 8.250 nan 0.000 0.498 82 S N -1.320 114.464 115.700 0.140 0.000 2.478 82 S HA 0.085 4.556 4.470 0.000 0.000 0.222 82 S C 0.072 174.847 174.600 0.291 0.000 1.008 82 S CA 0.316 58.611 58.200 0.159 0.000 0.928 82 S CB 0.068 63.334 63.200 0.109 0.000 0.781 82 S HN 0.486 nan 8.310 nan 0.000 0.518 83 D N -0.631 119.916 120.400 0.246 0.000 2.374 83 D HA 0.758 5.398 4.640 0.000 0.000 0.239 83 D C -0.185 176.205 176.300 0.149 0.000 0.991 83 D CA -0.046 54.094 54.000 0.233 0.000 0.960 83 D CB 1.998 42.905 40.800 0.178 0.000 1.284 83 D HN 0.366 nan 8.370 nan 0.000 0.512 84 G N -0.818 107.996 108.800 0.024 0.000 2.682 84 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 84 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 84 G C -1.445 173.455 174.900 0.001 0.000 1.425 84 G CA -0.550 44.538 45.100 -0.019 0.000 0.807 84 G HN 0.711 nan 8.290 nan 0.000 0.482 85 V N -2.928 117.001 119.914 0.025 0.000 3.114 85 V HA 0.719 4.839 4.120 0.000 0.000 0.308 85 V C -0.689 175.519 176.094 0.190 0.000 1.168 85 V CA -0.727 61.632 62.300 0.099 0.000 1.015 85 V CB 2.358 34.163 31.823 -0.030 0.000 1.050 85 V HN 0.645 nan 8.190 nan 0.000 0.433 86 D N 0.901 121.442 120.400 0.236 0.000 2.454 86 D HA 0.468 5.108 4.640 0.000 0.000 0.219 86 D C 0.672 177.252 176.300 0.467 0.000 1.081 86 D CA 1.427 55.576 54.000 0.249 0.000 0.867 86 D CB 1.759 42.615 40.800 0.094 0.000 1.054 86 D HN 1.309 nan 8.370 nan 0.000 0.500 87 G N 0.664 109.735 108.800 0.452 0.000 2.361 87 G HA2 0.265 4.225 3.960 0.000 0.000 0.305 87 G HA3 0.265 4.225 3.960 0.000 0.000 0.305 87 G C -2.285 172.636 174.900 0.035 0.000 1.367 87 G CA -0.827 44.554 45.100 0.469 0.000 0.951 87 G HN 0.069 nan 8.290 nan 0.000 0.615 88 L N 0.078 121.282 121.223 -0.032 0.000 2.323 88 L HA 1.023 5.363 4.340 0.000 0.000 0.265 88 L C 0.031 176.762 176.870 -0.230 0.000 1.012 88 L CA -0.009 54.744 54.840 -0.144 0.000 0.820 88 L CB 2.062 44.038 42.059 -0.139 0.000 1.334 88 L HN 2.096 nan 8.230 nan 0.000 0.427 89 A N 2.689 125.441 122.820 -0.112 0.000 2.517 89 A HA 0.615 4.936 4.320 0.000 0.000 0.297 89 A C -1.853 175.867 177.584 0.226 0.000 1.050 89 A CA -0.399 51.627 52.037 -0.018 0.000 0.694 89 A CB 0.848 19.680 19.000 -0.280 0.000 1.277 89 A HN 0.622 nan 8.150 nan 0.000 0.400 90 F N 3.337 123.373 119.950 0.144 0.000 2.421 90 F HA 0.829 5.356 4.527 0.000 0.000 0.337 90 F C -0.809 175.017 175.800 0.044 0.000 1.105 90 F CA -1.216 56.752 58.000 -0.054 0.000 1.049 90 F CB 0.931 39.942 39.000 0.019 0.000 1.139 90 F HN 0.661 nan 8.300 nan 0.000 0.479 91 F N 4.233 123.469 119.950 -1.190 0.000 2.662 91 F HA 0.788 5.315 4.527 0.000 0.000 0.312 91 F C -2.537 172.779 175.800 -0.806 0.000 1.113 91 F CA -1.663 55.870 58.000 -0.779 0.000 0.951 91 F CB 1.119 39.864 39.000 -0.425 0.000 1.344 91 F HN 0.274 nan 8.300 nan 0.000 0.462 92 L N 2.572 123.592 121.223 -0.338 0.000 2.349 92 L HA 0.906 5.246 4.340 0.000 0.000 0.278 92 L C -0.259 176.608 176.870 -0.005 0.000 0.996 92 L CA -0.446 54.223 54.840 -0.285 0.000 0.825 92 L CB 1.476 43.400 42.059 -0.225 0.000 1.243 92 L HN 1.086 nan 8.230 nan 0.000 0.412 93 A N 4.032 126.869 122.820 0.028 0.000 2.532 93 A HA 0.980 5.300 4.320 0.000 0.000 0.290 93 A C -2.856 174.750 177.584 0.036 0.000 1.143 93 A CA -1.854 50.228 52.037 0.075 0.000 0.728 93 A CB 1.411 20.509 19.000 0.163 0.000 1.317 93 A HN 0.419 nan 8.150 nan 0.000 0.414 94 P HA 0.243 nan 4.420 nan 0.000 0.267 94 P C -0.108 177.217 177.300 0.042 0.000 1.200 94 P CA 0.537 63.666 63.100 0.049 0.000 0.772 94 P CB 0.438 32.162 31.700 0.039 0.000 0.855 95 A N 3.674 126.531 122.820 0.062 0.000 2.573 95 A HA -0.047 4.273 4.320 0.000 0.000 0.250 95 A C 0.621 178.207 177.584 0.004 0.000 1.049 95 A CA 0.295 52.358 52.037 0.044 0.000 0.767 95 A CB -1.175 17.865 19.000 0.066 0.000 0.965 95 A HN 0.743 nan 8.150 nan 0.000 0.514 96 N N 0.390 119.083 118.700 -0.011 0.000 2.738 96 N HA -0.149 4.591 4.740 0.000 0.000 0.249 96 N C 0.096 175.597 175.510 -0.014 0.000 1.047 96 N CA 1.313 54.349 53.050 -0.024 0.000 0.707 96 N CB -1.652 36.810 38.487 -0.042 0.000 0.937 96 N HN 0.917 nan 8.380 nan 0.000 0.545 97 S N -0.125 115.576 115.700 0.002 0.000 2.562 97 S HA 0.150 4.620 4.470 0.000 0.000 0.281 97 S C 0.375 174.961 174.600 -0.023 0.000 1.333 97 S CA -0.194 58.000 58.200 -0.010 0.000 1.052 97 S CB 0.743 63.942 63.200 -0.002 0.000 0.884 97 S HN 0.146 nan 8.310 nan 0.000 0.506 98 Q N 2.668 122.444 119.800 -0.041 0.000 2.215 98 Q HA 0.424 4.764 4.340 0.000 0.000 0.256 98 Q C -0.063 175.893 176.000 -0.074 0.000 0.972 98 Q CA -0.633 55.143 55.803 -0.045 0.000 0.889 98 Q CB 1.144 29.860 28.738 -0.036 0.000 1.281 98 Q HN 0.747 nan 8.270 nan 0.000 0.456 99 I N 3.401 123.928 120.570 -0.072 0.000 2.581 99 I HA 0.002 4.172 4.170 0.000 0.000 0.285 99 I C -1.802 174.264 176.117 -0.085 0.000 1.129 99 I CA -1.351 59.890 61.300 -0.098 0.000 1.397 99 I CB -0.027 37.929 38.000 -0.074 0.000 1.399 99 I HN 0.171 nan 8.210 nan 0.000 0.537 100 P HA -0.087 nan 4.420 nan 0.000 0.261 100 P C -0.077 177.192 177.300 -0.051 0.000 1.173 100 P CA 0.261 63.314 63.100 -0.078 0.000 0.760 100 P CB 0.431 32.074 31.700 -0.096 0.000 0.783 101 S N 3.148 118.827 115.700 -0.034 0.000 2.552 101 S HA 0.323 4.793 4.470 0.000 0.000 0.289 101 S C 1.173 175.764 174.600 -0.016 0.000 1.304 101 S CA 0.642 58.828 58.200 -0.023 0.000 1.063 101 S CB -0.874 62.316 63.200 -0.016 0.000 0.848 101 S HN 0.928 nan 8.310 nan 0.000 0.499 102 G N 3.348 112.140 108.800 -0.014 0.000 2.314 102 G HA2 -0.218 3.742 3.960 0.000 0.000 0.292 102 G HA3 -0.218 3.742 3.960 0.000 0.000 0.292 102 G C 0.125 175.022 174.900 -0.006 0.000 1.059 102 G CA 0.468 45.563 45.100 -0.007 0.000 0.982 102 G HN 0.915 nan 8.290 nan 0.000 0.505 103 S N -0.986 114.704 115.700 -0.018 0.000 2.694 103 S HA 0.910 5.380 4.470 0.000 0.000 0.278 103 S C 0.643 175.231 174.600 -0.020 0.000 1.152 103 S CA 0.661 58.849 58.200 -0.021 0.000 1.010 103 S CB 1.211 64.383 63.200 -0.048 0.000 1.104 103 S HN 1.988 nan 8.310 nan 0.000 0.547 104 S N -0.434 115.249 115.700 -0.029 0.000 2.565 104 S HA 0.672 5.142 4.470 0.000 0.000 0.269 104 S C 0.572 175.124 174.600 -0.081 0.000 1.153 104 S CA -0.239 57.938 58.200 -0.038 0.000 0.835 104 S CB 0.807 64.004 63.200 -0.006 0.000 1.122 104 S HN 0.980 nan 8.310 nan 0.000 0.462 105 A N 1.404 124.167 122.820 -0.095 0.000 1.948 105 A HA 0.096 4.416 4.320 0.000 0.000 0.220 105 A C 2.065 179.483 177.584 -0.276 0.000 1.177 105 A CA 2.216 54.172 52.037 -0.134 0.000 0.636 105 A CB -1.695 17.239 19.000 -0.110 0.000 0.815 105 A HN 1.576 nan 8.150 nan 0.000 0.449 106 G N -1.421 107.262 108.800 -0.195 0.000 2.559 106 G HA2 0.004 3.964 3.960 0.000 0.000 0.216 106 G HA3 0.004 3.964 3.960 0.000 0.000 0.216 106 G C 1.219 175.857 174.900 -0.436 0.000 1.126 106 G CA 0.855 45.833 45.100 -0.203 0.000 0.778 106 G HN 0.528 nan 8.290 nan 0.000 0.543 107 M N -0.324 119.072 119.600 -0.340 0.000 2.404 107 M HA 0.316 4.796 4.480 0.000 0.000 0.271 107 M C 0.062 176.302 176.300 -0.100 0.000 1.128 107 M CA -0.480 54.713 55.300 -0.178 0.000 0.982 107 M CB 0.381 32.983 32.600 0.003 0.000 1.445 107 M HN 0.093 nan 8.290 nan 0.000 0.495 108 F N 1.248 121.217 119.950 0.032 0.000 3.099 108 F HA -0.284 4.244 4.527 0.000 0.000 0.276 108 F C 1.335 177.038 175.800 -0.163 0.000 0.914 108 F CA 1.086 59.048 58.000 -0.062 0.000 0.948 108 F CB -2.742 36.228 39.000 -0.049 0.000 0.983 108 F HN 0.578 nan 8.300 nan 0.000 0.638 109 G N -0.664 108.102 108.800 -0.058 0.000 2.160 109 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 109 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 109 G C 0.689 175.417 174.900 -0.286 0.000 1.008 109 G CA 0.405 45.422 45.100 -0.140 0.000 0.724 109 G HN 0.599 nan 8.290 nan 0.000 0.514 110 L N -2.389 118.624 121.223 -0.351 0.000 2.642 110 L HA 0.493 4.833 4.340 0.000 0.000 0.233 110 L C 0.471 176.813 176.870 -0.880 0.000 1.077 110 L CA 0.025 54.436 54.840 -0.714 0.000 0.879 110 L CB 0.262 41.770 42.059 -0.919 0.000 1.151 110 L HN 0.122 nan 8.230 nan 0.000 0.495 111 F N -1.473 118.393 119.950 -0.140 0.000 2.551 111 F HA 0.354 4.881 4.527 0.000 0.000 0.316 111 F C 1.198 176.932 175.800 -0.110 0.000 1.089 111 F CA -0.454 57.468 58.000 -0.130 0.000 0.915 111 F CB 1.853 40.755 39.000 -0.164 0.000 1.186 111 F HN -0.401 nan 8.300 nan 0.000 0.456 112 S N 0.100 115.862 115.700 0.103 0.000 2.446 112 S HA 0.074 4.545 4.470 0.000 0.000 0.225 112 S C 0.491 175.114 174.600 0.038 0.000 1.016 112 S CA 0.917 59.142 58.200 0.041 0.000 0.943 112 S CB -0.054 63.160 63.200 0.024 0.000 0.786 112 S HN 0.747 nan 8.310 nan 0.000 0.508 113 S N -0.476 115.246 115.700 0.036 0.000 2.752 113 S HA 0.387 4.857 4.470 0.000 0.000 0.284 113 S C 0.129 174.649 174.600 -0.134 0.000 1.189 113 S CA 0.089 58.278 58.200 -0.017 0.000 0.835 113 S CB 0.998 64.195 63.200 -0.006 0.000 1.192 113 S HN 0.203 nan 8.310 nan 0.000 0.506 114 S N -0.094 115.515 115.700 -0.152 0.000 2.614 114 S HA 0.300 4.771 4.470 0.000 0.000 0.230 114 S C -0.310 174.147 174.600 -0.239 0.000 0.952 114 S CA -0.458 57.558 58.200 -0.307 0.000 0.949 114 S CB -0.734 62.374 63.200 -0.154 0.000 0.786 114 S HN 0.590 nan 8.310 nan 0.000 0.478 115 D N 1.919 122.217 120.400 -0.171 0.000 2.423 115 D HA 0.213 4.853 4.640 0.000 0.000 0.255 115 D C -0.252 175.952 176.300 -0.161 0.000 1.174 115 D CA -0.211 53.716 54.000 -0.121 0.000 1.008 115 D CB 1.290 42.056 40.800 -0.058 0.000 1.101 115 D HN 0.223 nan 8.370 nan 0.000 0.516 116 S N -0.091 115.547 115.700 -0.103 0.000 2.460 116 S HA 0.117 4.588 4.470 0.000 0.000 0.211 116 S C -0.415 174.164 174.600 -0.035 0.000 1.312 116 S CA -0.679 57.468 58.200 -0.089 0.000 1.256 116 S CB -0.500 62.656 63.200 -0.074 0.000 1.086 116 S HN 0.135 nan 8.310 nan 0.000 0.507 117 K N 1.667 122.058 120.400 -0.014 0.000 2.312 117 K HA 0.139 4.460 4.320 0.000 0.000 0.287 117 K C 1.387 178.007 176.600 0.033 0.000 1.062 117 K CA -0.115 56.180 56.287 0.013 0.000 0.934 117 K CB 0.913 33.426 32.500 0.022 0.000 1.027 117 K HN 0.519 nan 8.250 nan 0.000 0.478 118 S N 0.876 116.591 115.700 0.025 0.000 2.500 118 S HA -0.174 4.297 4.470 0.000 0.000 0.239 118 S C 1.750 176.374 174.600 0.041 0.000 0.989 118 S CA 1.371 59.590 58.200 0.032 0.000 0.951 118 S CB -0.291 62.922 63.200 0.021 0.000 0.759 118 S HN 0.630 nan 8.310 nan 0.000 0.523 119 S N 2.221 117.944 115.700 0.040 0.000 2.428 119 S HA -0.052 4.418 4.470 0.000 0.000 0.230 119 S C 1.471 176.097 174.600 0.042 0.000 1.014 119 S CA 0.801 59.025 58.200 0.039 0.000 0.957 119 S CB -0.941 62.277 63.200 0.030 0.000 0.784 119 S HN 0.715 nan 8.310 nan 0.000 0.499 120 N N 1.854 120.590 118.700 0.061 0.000 2.149 120 N HA -0.106 4.634 4.740 0.000 0.000 0.188 120 N C -0.122 175.407 175.510 0.032 0.000 1.019 120 N CA 0.963 54.050 53.050 0.062 0.000 0.857 120 N CB -0.464 38.130 38.487 0.178 0.000 0.997 120 N HN 0.461 nan 8.380 nan 0.000 0.426 121 Q N -0.181 119.651 119.800 0.055 0.000 2.443 121 Q HA -0.186 4.154 4.340 0.000 0.000 0.337 121 Q C -1.166 174.855 176.000 0.034 0.000 1.401 121 Q CA 0.474 56.307 55.803 0.051 0.000 0.943 121 Q CB -1.581 27.190 28.738 0.056 0.000 1.177 121 Q HN 0.532 nan 8.270 nan 0.000 0.394 122 I N 0.870 121.468 120.570 0.047 0.000 2.533 122 I HA 0.514 4.684 4.170 0.000 0.000 0.290 122 I C -0.189 175.977 176.117 0.083 0.000 1.056 122 I CA -0.893 60.418 61.300 0.017 0.000 1.057 122 I CB 1.859 39.769 38.000 -0.151 0.000 1.240 122 I HN 0.110 nan 8.210 nan 0.000 0.423 123 I N 5.326 125.935 120.570 0.064 0.000 2.466 123 I HA 0.734 4.904 4.170 0.000 0.000 0.289 123 I C -0.380 175.791 176.117 0.090 0.000 1.026 123 I CA -0.324 61.027 61.300 0.085 0.000 1.078 123 I CB 1.967 40.001 38.000 0.057 0.000 1.249 123 I HN 0.631 nan 8.210 nan 0.000 0.429 124 A N 5.426 128.322 122.820 0.126 0.000 2.587 124 A HA 0.830 5.150 4.320 0.000 0.000 0.293 124 A C -1.476 176.182 177.584 0.123 0.000 1.087 124 A CA -0.533 51.580 52.037 0.126 0.000 0.692 124 A CB 2.000 21.068 19.000 0.114 0.000 1.291 124 A HN 0.333 nan 8.150 nan 0.000 0.407 125 V N 2.374 122.370 119.914 0.137 0.000 2.334 125 V HA 0.397 4.517 4.120 0.000 0.000 0.281 125 V C -0.013 175.956 176.094 -0.207 0.000 1.016 125 V CA -0.361 61.944 62.300 0.008 0.000 0.832 125 V CB 0.900 32.805 31.823 0.136 0.000 0.999 125 V HN 0.980 nan 8.190 nan 0.000 0.439 126 E N 4.016 124.016 120.200 -0.334 0.000 2.242 126 E HA 0.597 4.947 4.350 0.000 0.000 0.275 126 E C -1.443 174.714 176.600 -0.739 0.000 1.002 126 E CA -0.684 55.432 56.400 -0.473 0.000 0.841 126 E CB 1.514 31.056 29.700 -0.263 0.000 1.109 126 E HN 0.442 nan 8.360 nan 0.000 0.394 127 F N 1.522 121.263 119.950 -0.348 0.000 2.449 127 F HA 0.205 4.732 4.527 0.000 0.000 0.329 127 F C -0.137 175.686 175.800 0.039 0.000 1.245 127 F CA -0.903 56.890 58.000 -0.345 0.000 1.193 127 F CB 0.844 39.502 39.000 -0.570 0.000 1.425 127 F HN 0.431 nan 8.300 nan 0.000 0.544 128 D N 1.332 121.799 120.400 0.112 0.000 2.358 128 D HA 0.046 4.686 4.640 0.000 0.000 0.258 128 D C 1.280 177.763 176.300 0.306 0.000 1.223 128 D CA 0.444 54.566 54.000 0.204 0.000 0.886 128 D CB 1.364 41.961 40.800 -0.338 0.000 1.120 128 D HN 0.517 nan 8.370 nan 0.000 0.482 129 T N 0.951 115.717 114.554 0.355 0.000 3.037 129 T HA -0.009 4.341 4.350 0.000 0.000 0.252 129 T C 0.632 175.521 174.700 0.315 0.000 1.073 129 T CA 0.010 62.202 62.100 0.154 0.000 1.091 129 T CB 0.053 68.871 68.868 -0.083 0.000 0.935 129 T HN 0.343 nan 8.240 nan 0.000 0.488 130 Y N 2.243 122.708 120.300 0.276 0.000 2.335 130 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 130 Y C -0.411 175.712 175.900 0.371 0.000 0.977 130 Y CA -2.659 55.588 58.100 0.245 0.000 1.114 130 Y CB 1.144 39.665 38.460 0.103 0.000 1.182 130 Y HN 0.192 nan 8.280 nan 0.000 0.463 131 F N 2.079 121.630 119.950 -0.666 0.000 2.825 131 F HA 0.550 5.077 4.527 0.000 0.000 0.322 131 F C 0.602 175.996 175.800 -0.677 0.000 1.127 131 F CA -0.946 56.779 58.000 -0.457 0.000 1.164 131 F CB -0.460 38.491 39.000 -0.080 0.000 1.101 131 F HN 0.594 nan 8.300 nan 0.000 0.529 132 G N 1.884 109.714 108.800 -1.617 0.000 2.305 132 G HA2 0.064 4.024 3.960 0.000 0.000 0.243 132 G HA3 0.064 4.024 3.960 0.000 0.000 0.243 132 G C 0.612 175.251 174.900 -0.435 0.000 1.288 132 G CA -0.374 44.208 45.100 -0.864 0.000 0.901 132 G HN 0.438 nan 8.290 nan 0.000 0.516 133 K N 2.083 122.299 120.400 -0.308 0.000 2.439 133 K HA -0.020 4.300 4.320 0.000 0.000 0.197 133 K C 2.662 179.109 176.600 -0.254 0.000 1.041 133 K CA 0.805 56.934 56.287 -0.263 0.000 0.970 133 K CB 0.129 32.509 32.500 -0.200 0.000 0.773 133 K HN 0.539 nan 8.250 nan 0.000 0.479 134 A N 0.449 123.115 122.820 -0.256 0.000 1.902 134 A HA -0.161 4.159 4.320 0.000 0.000 0.217 134 A C 1.367 178.595 177.584 -0.592 0.000 1.181 134 A CA 1.367 53.132 52.037 -0.454 0.000 0.623 134 A CB -0.357 18.295 19.000 -0.580 0.000 0.818 134 A HN 0.329 nan 8.150 nan 0.000 0.443 135 Y N -1.957 118.317 120.300 -0.044 0.000 2.444 135 Y HA 0.279 4.829 4.550 0.000 0.000 0.252 135 Y C 0.649 176.403 175.900 -0.243 0.000 1.091 135 Y CA -0.189 57.872 58.100 -0.065 0.000 1.276 135 Y CB 0.350 38.804 38.460 -0.010 0.000 1.170 135 Y HN 0.225 nan 8.280 nan 0.000 0.517 136 N N 2.452 120.989 118.700 -0.271 0.000 2.844 136 N HA 0.138 4.879 4.740 0.000 0.000 0.268 136 N C -2.330 172.559 175.510 -1.034 0.000 1.574 136 N CA -1.149 51.295 53.050 -1.010 0.000 0.838 136 N CB 1.143 39.309 38.487 -0.535 0.000 1.177 136 N HN 0.029 nan 8.380 nan 0.000 0.495 137 P HA -0.113 nan 4.420 nan 0.000 0.223 137 P C 0.971 178.100 177.300 -0.285 0.000 1.151 137 P CA 0.855 63.703 63.100 -0.420 0.000 0.787 137 P CB -0.010 31.563 31.700 -0.211 0.000 0.788 138 W N 0.360 121.653 121.300 -0.011 0.000 2.436 138 W HA 0.130 4.790 4.660 0.001 0.000 0.284 138 W C 0.233 176.727 176.519 -0.041 0.000 1.225 138 W CA -0.054 57.275 57.345 -0.026 0.000 1.271 138 W CB -1.910 27.536 29.460 -0.023 0.000 1.114 138 W HN -0.250 nan 8.180 nan 0.000 0.559 139 D N 3.203 123.533 120.400 -0.116 0.000 2.400 139 D HA 0.052 4.692 4.640 0.000 0.000 0.238 139 D C -1.478 174.723 176.300 -0.164 0.000 1.157 139 D CA -1.148 52.840 54.000 -0.019 0.000 0.889 139 D CB 0.403 41.270 40.800 0.111 0.000 1.199 139 D HN -0.018 nan 8.370 nan 0.000 0.436 140 P HA 0.115 nan 4.420 nan 0.000 0.289 140 P C -0.216 176.775 177.300 -0.515 0.000 1.299 140 P CA -0.407 62.395 63.100 -0.497 0.000 0.766 140 P CB 0.773 32.022 31.700 -0.751 0.000 1.226 141 D N -0.272 119.698 120.400 -0.718 0.000 2.652 141 D HA 0.196 4.836 4.640 0.000 0.000 0.247 141 D C -0.140 175.779 176.300 -0.635 0.000 1.232 141 D CA 0.749 54.509 54.000 -0.400 0.000 0.863 141 D CB -0.820 39.855 40.800 -0.208 0.000 1.023 141 D HN 0.233 nan 8.370 nan 0.000 0.474 142 F N -2.446 117.058 119.950 -0.743 0.000 2.842 142 F HA 0.339 4.867 4.527 0.000 0.000 0.319 142 F C -0.542 174.785 175.800 -0.789 0.000 1.159 142 F CA -1.722 55.616 58.000 -1.103 0.000 0.902 142 F CB 0.412 39.195 39.000 -0.362 0.000 1.311 142 F HN -0.466 nan 8.300 nan 0.000 0.453 143 K N 2.211 122.477 120.400 -0.224 0.000 2.451 143 K HA 0.282 4.603 4.320 0.000 0.000 0.280 143 K C -0.448 176.438 176.600 0.478 0.000 1.020 143 K CA 0.015 56.392 56.287 0.150 0.000 1.008 143 K CB 0.072 32.608 32.500 0.060 0.000 0.917 143 K HN 0.842 nan 8.250 nan 0.000 0.478 144 H N 0.861 120.228 119.070 0.496 0.000 2.977 144 H HA 0.479 5.035 4.556 0.000 0.000 0.350 144 H C -0.832 174.708 175.328 0.353 0.000 1.238 144 H CA -1.047 55.275 56.048 0.457 0.000 1.124 144 H CB 1.041 31.065 29.762 0.437 0.000 1.866 144 H HN 0.328 nan 8.280 nan 0.000 0.550 145 I N 0.779 121.495 120.570 0.243 0.000 2.404 145 I HA 0.525 4.695 4.170 0.000 0.000 0.293 145 I C 0.150 176.289 176.117 0.036 0.000 0.992 145 I CA -0.526 60.699 61.300 -0.126 0.000 1.149 145 I CB 1.964 39.841 38.000 -0.205 0.000 1.315 145 I HN 0.799 nan 8.210 nan 0.000 0.446 146 G N 6.663 115.435 108.800 -0.046 0.000 2.667 146 G HA2 0.610 4.570 3.960 0.000 0.000 0.298 146 G HA3 0.610 4.570 3.960 0.000 0.000 0.298 146 G C -1.055 173.849 174.900 0.006 0.000 1.377 146 G CA -0.454 44.694 45.100 0.081 0.000 0.964 146 G HN 0.307 nan 8.290 nan 0.000 0.493 147 I N 2.060 122.658 120.570 0.046 0.000 2.304 147 I HA 0.288 4.458 4.170 0.000 0.000 0.291 147 I C -0.887 175.274 176.117 0.073 0.000 1.018 147 I CA -0.722 60.612 61.300 0.057 0.000 1.260 147 I CB 1.211 39.250 38.000 0.064 0.000 1.390 147 I HN 0.276 nan 8.210 nan 0.000 0.475 148 D N 6.354 126.810 120.400 0.094 0.000 2.256 148 D HA 0.433 5.073 4.640 0.000 0.000 0.240 148 D C -0.394 175.980 176.300 0.124 0.000 1.062 148 D CA -0.210 53.854 54.000 0.106 0.000 0.832 148 D CB 2.841 43.749 40.800 0.181 0.000 1.135 148 D HN 0.098 nan 8.370 nan 0.000 0.484 149 V N 2.971 122.933 119.914 0.080 0.000 2.380 149 V HA 0.242 4.363 4.120 0.000 0.000 0.286 149 V C 0.671 176.809 176.094 0.073 0.000 1.015 149 V CA -0.804 61.546 62.300 0.084 0.000 0.834 149 V CB 0.624 32.477 31.823 0.050 0.000 1.009 149 V HN 0.709 nan 8.190 nan 0.000 0.428 150 N N 1.635 120.432 118.700 0.163 0.000 2.857 150 N HA -0.205 4.535 4.740 0.000 0.000 0.242 150 N C 0.220 175.761 175.510 0.052 0.000 0.983 150 N CA 1.321 54.480 53.050 0.181 0.000 0.934 150 N CB -0.284 38.250 38.487 0.079 0.000 1.115 150 N HN 0.740 nan 8.380 nan 0.000 0.593 151 S N -1.127 114.435 115.700 -0.229 0.000 2.535 151 S HA 0.436 4.906 4.470 0.000 0.000 0.272 151 S C 0.160 174.184 174.600 -0.960 0.000 1.149 151 S CA -0.775 56.979 58.200 -0.744 0.000 0.888 151 S CB 1.454 64.427 63.200 -0.379 0.000 1.110 151 S HN 0.174 nan 8.310 nan 0.000 0.463 152 I N 3.278 123.012 120.570 -1.394 0.000 2.916 152 I HA 0.208 4.378 4.170 0.000 0.000 0.267 152 I C 1.014 176.763 176.117 -0.614 0.000 1.263 152 I CA 1.078 61.817 61.300 -0.935 0.000 1.471 152 I CB -0.275 37.076 38.000 -1.080 0.000 1.089 152 I HN 0.615 nan 8.210 nan 0.000 0.468 153 K N 1.291 121.382 120.400 -0.514 0.000 2.219 153 K HA 0.191 4.511 4.320 0.000 0.000 0.280 153 K C 0.050 176.599 176.600 -0.086 0.000 1.104 153 K CA -0.154 56.012 56.287 -0.200 0.000 0.925 153 K CB 0.193 32.623 32.500 -0.117 0.000 1.261 153 K HN 0.166 nan 8.250 nan 0.000 0.445 154 S N 3.696 119.402 115.700 0.010 0.000 2.554 154 S HA -0.078 4.393 4.470 0.000 0.000 0.290 154 S C 1.500 176.118 174.600 0.030 0.000 1.309 154 S CA -0.180 58.048 58.200 0.047 0.000 1.047 154 S CB 0.278 63.548 63.200 0.116 0.000 0.828 154 S HN 0.739 nan 8.310 nan 0.000 0.509 155 I N -1.575 119.013 120.570 0.031 0.000 3.419 155 I HA 0.361 4.531 4.170 0.000 0.000 0.286 155 I C 0.525 176.665 176.117 0.038 0.000 1.268 155 I CA 0.563 61.879 61.300 0.027 0.000 1.414 155 I CB 0.029 38.045 38.000 0.026 0.000 1.074 155 I HN 0.391 nan 8.210 nan 0.000 0.457 156 K N 1.290 121.721 120.400 0.052 0.000 2.569 156 K HA 0.395 4.715 4.320 0.000 0.000 0.259 156 K C -0.993 175.656 176.600 0.080 0.000 0.932 156 K CA -0.282 56.040 56.287 0.059 0.000 0.833 156 K CB 1.806 34.337 32.500 0.052 0.000 1.340 156 K HN 0.283 nan 8.250 nan 0.000 0.429 157 T N -1.182 113.432 114.554 0.100 0.000 2.864 157 T HA 0.765 5.116 4.350 0.000 0.000 0.289 157 T C -1.198 173.594 174.700 0.153 0.000 1.082 157 T CA -0.834 61.357 62.100 0.150 0.000 1.009 157 T CB 1.826 70.797 68.868 0.171 0.000 1.234 157 T HN 0.355 nan 8.240 nan 0.000 0.526 158 V N 0.014 120.034 119.914 0.175 0.000 2.969 158 V HA 0.569 4.690 4.120 0.000 0.000 0.304 158 V C -0.899 175.222 176.094 0.044 0.000 1.192 158 V CA -1.116 61.236 62.300 0.086 0.000 0.962 158 V CB 2.079 33.935 31.823 0.056 0.000 1.045 158 V HN 1.189 nan 8.190 nan 0.000 0.428 159 K N 4.472 124.714 120.400 -0.263 0.000 2.451 159 K HA 0.045 4.365 4.320 0.000 0.000 0.280 159 K C -1.086 175.541 176.600 0.045 0.000 1.020 159 K CA -0.177 55.829 56.287 -0.468 0.000 1.008 159 K CB 0.355 32.385 32.500 -0.783 0.000 0.917 159 K HN 0.655 nan 8.250 nan 0.000 0.478 160 W N 6.060 127.353 121.300 -0.013 0.000 2.316 160 W HA 0.197 4.857 4.660 0.001 0.000 0.308 160 W C -0.840 175.791 176.519 0.188 0.000 1.106 160 W CA -1.170 56.266 57.345 0.152 0.000 1.262 160 W CB 0.634 30.245 29.460 0.252 0.000 1.233 160 W HN 0.571 nan 8.180 nan 0.000 0.447 161 D N 6.235 126.884 120.400 0.416 0.000 2.801 161 D HA -0.074 4.567 4.640 0.000 0.000 0.232 161 D C 0.057 176.410 176.300 0.088 0.000 1.128 161 D CA -0.069 54.036 54.000 0.175 0.000 1.003 161 D CB -0.530 40.370 40.800 0.167 0.000 1.110 161 D HN 0.426 nan 8.370 nan 0.000 0.477 162 W N 2.525 123.501 121.300 -0.540 0.000 2.343 162 W HA -0.058 4.603 4.660 0.000 0.000 0.337 162 W C -0.075 176.178 176.519 -0.444 0.000 1.320 162 W CA -0.243 56.674 57.345 -0.714 0.000 1.290 162 W CB 0.511 29.299 29.460 -1.119 0.000 1.206 162 W HN -0.049 nan 8.180 nan 0.000 0.565 163 R N 6.272 126.110 120.500 -1.103 0.000 2.337 163 R HA 0.106 4.446 4.340 0.000 0.000 0.319 163 R C -0.185 175.286 176.300 -1.382 0.000 0.954 163 R CA -0.949 54.412 56.100 -1.232 0.000 0.840 163 R CB 0.719 30.263 30.300 -1.259 0.000 1.164 163 R HN 0.691 nan 8.270 nan 0.000 0.472 164 N N 0.902 118.627 118.700 -1.625 0.000 2.359 164 N HA -0.086 4.654 4.740 0.000 0.000 0.261 164 N C 0.898 176.152 175.510 -0.425 0.000 1.267 164 N CA 1.419 53.799 53.050 -1.116 0.000 0.864 164 N CB 0.427 38.402 38.487 -0.854 0.000 1.063 164 N HN 0.788 nan 8.380 nan 0.000 0.474 165 G N 2.116 110.843 108.800 -0.122 0.000 2.245 165 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 165 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 165 G C -0.020 174.859 174.900 -0.035 0.000 0.985 165 G CA 0.196 45.279 45.100 -0.029 0.000 0.625 165 G HN 0.631 nan 8.290 nan 0.000 0.536 166 E N 0.145 120.277 120.200 -0.115 0.000 2.343 166 E HA 0.489 4.839 4.350 0.000 0.000 0.269 166 E C 0.618 177.302 176.600 0.141 0.000 1.047 166 E CA -0.523 55.849 56.400 -0.047 0.000 0.874 166 E CB 1.631 31.191 29.700 -0.234 0.000 1.033 166 E HN 0.181 nan 8.360 nan 0.000 0.409 167 V N 1.788 121.780 119.914 0.129 0.000 2.530 167 V HA 0.357 4.478 4.120 0.000 0.000 0.282 167 V C 0.321 176.411 176.094 -0.006 0.000 1.048 167 V CA -0.403 61.928 62.300 0.053 0.000 0.997 167 V CB 0.964 32.805 31.823 0.030 0.000 0.987 167 V HN 0.689 nan 8.190 nan 0.000 0.477 168 A N 4.024 126.613 122.820 -0.384 0.000 2.330 168 A HA 0.681 5.001 4.320 0.000 0.000 0.327 168 A C -0.646 176.643 177.584 -0.492 0.000 1.155 168 A CA -0.693 50.893 52.037 -0.752 0.000 0.803 168 A CB 0.711 18.941 19.000 -1.284 0.000 1.208 168 A HN 0.752 nan 8.150 nan 0.000 0.477 169 D N 1.798 121.981 120.400 -0.361 0.000 2.349 169 D HA 0.467 5.107 4.640 0.000 0.000 0.232 169 D C -0.588 175.548 176.300 -0.274 0.000 1.071 169 D CA 0.157 54.019 54.000 -0.231 0.000 0.832 169 D CB 1.709 42.422 40.800 -0.144 0.000 1.086 169 D HN 0.180 nan 8.370 nan 0.000 0.504 170 V N 2.101 121.789 119.914 -0.377 0.000 2.513 170 V HA 0.521 4.642 4.120 0.000 0.000 0.299 170 V C 0.160 176.000 176.094 -0.423 0.000 1.035 170 V CA -0.846 61.183 62.300 -0.452 0.000 0.889 170 V CB 2.277 33.650 31.823 -0.749 0.000 0.988 170 V HN 0.218 nan 8.190 nan 0.000 0.440 171 V N 5.748 125.525 119.914 -0.228 0.000 2.482 171 V HA 0.527 4.647 4.120 0.000 0.000 0.295 171 V C -0.497 175.554 176.094 -0.072 0.000 1.026 171 V CA -0.239 61.984 62.300 -0.129 0.000 0.856 171 V CB 1.716 33.486 31.823 -0.088 0.000 1.001 171 V HN 0.712 nan 8.190 nan 0.000 0.424 172 I N 4.521 125.075 120.570 -0.026 0.000 2.474 172 I HA 0.660 4.831 4.170 0.000 0.000 0.294 172 I C 0.137 176.252 176.117 -0.003 0.000 1.005 172 I CA -0.300 61.019 61.300 0.031 0.000 1.113 172 I CB 2.485 40.559 38.000 0.123 0.000 1.289 172 I HN 0.717 nan 8.210 nan 0.000 0.436 173 T N 2.163 116.681 114.554 -0.060 0.000 2.893 173 T HA 0.540 4.890 4.350 0.000 0.000 0.291 173 T C -1.248 173.304 174.700 -0.247 0.000 1.028 173 T CA -0.743 61.255 62.100 -0.169 0.000 0.995 173 T CB 1.889 70.676 68.868 -0.136 0.000 1.051 173 T HN 0.415 nan 8.240 nan 0.000 0.470 174 Y N 1.685 121.614 120.300 -0.618 0.000 2.327 174 Y HA 0.558 5.108 4.550 0.000 0.000 0.325 174 Y C -0.486 175.195 175.900 -0.365 0.000 0.999 174 Y CA -1.182 56.557 58.100 -0.601 0.000 1.195 174 Y CB 1.488 39.272 38.460 -1.125 0.000 1.132 174 Y HN 0.755 nan 8.280 nan 0.000 0.455 175 R N 4.986 124.970 120.500 -0.859 0.000 2.280 175 R HA 0.486 4.826 4.340 0.000 0.000 0.326 175 R C 1.041 176.856 176.300 -0.809 0.000 1.080 175 R CA 0.262 55.984 56.100 -0.629 0.000 1.002 175 R CB 1.032 31.116 30.300 -0.360 0.000 1.136 175 R HN 0.913 nan 8.270 nan 0.000 0.509 176 A N 5.389 127.809 122.820 -0.668 0.000 1.903 176 A HA -0.153 4.168 4.320 0.000 0.000 0.219 176 A C -0.511 176.949 177.584 -0.206 0.000 1.191 176 A CA 1.419 53.249 52.037 -0.346 0.000 0.638 176 A CB -0.997 17.989 19.000 -0.023 0.000 0.823 176 A HN 0.489 nan 8.150 nan 0.000 0.451 177 P HA -0.142 nan 4.420 nan 0.000 0.216 177 P C 1.429 178.661 177.300 -0.114 0.000 1.153 177 P CA 2.200 65.233 63.100 -0.110 0.000 0.858 177 P CB -0.203 31.436 31.700 -0.101 0.000 0.789 178 T N -5.053 109.405 114.554 -0.161 0.000 3.105 178 T HA 0.229 4.579 4.350 0.000 0.000 0.253 178 T C 0.585 175.206 174.700 -0.132 0.000 1.047 178 T CA -0.454 61.570 62.100 -0.128 0.000 0.944 178 T CB -0.807 67.989 68.868 -0.120 0.000 1.016 178 T HN 0.034 nan 8.240 nan 0.000 0.544 179 K N 1.479 121.770 120.400 -0.182 0.000 2.975 179 K HA -0.175 4.145 4.320 0.000 0.000 0.257 179 K C -0.002 176.581 176.600 -0.028 0.000 1.005 179 K CA 0.715 56.955 56.287 -0.079 0.000 0.738 179 K CB -2.268 30.253 32.500 0.035 0.000 1.236 179 K HN 0.764 nan 8.250 nan 0.000 0.483 180 S N 0.084 115.671 115.700 -0.187 0.000 2.509 180 S HA 0.667 5.137 4.470 0.000 0.000 0.297 180 S C -0.591 174.000 174.600 -0.016 0.000 1.118 180 S CA -1.183 56.980 58.200 -0.062 0.000 1.074 180 S CB 2.100 65.251 63.200 -0.081 0.000 1.038 180 S HN 0.215 nan 8.310 nan 0.000 0.498 181 L N 2.740 124.030 121.223 0.111 0.000 2.333 181 L HA 0.674 5.014 4.340 0.000 0.000 0.280 181 L C -0.692 176.215 176.870 0.061 0.000 1.004 181 L CA 0.181 55.111 54.840 0.150 0.000 0.820 181 L CB 1.814 44.000 42.059 0.212 0.000 1.247 181 L HN 0.958 nan 8.230 nan 0.000 0.416 182 T N 4.345 118.915 114.554 0.027 0.000 2.847 182 T HA 0.526 4.876 4.350 0.000 0.000 0.291 182 T C -0.702 174.010 174.700 0.019 0.000 0.998 182 T CA -0.421 61.685 62.100 0.010 0.000 0.967 182 T CB 1.416 70.270 68.868 -0.022 0.000 0.954 182 T HN 0.265 nan 8.240 nan 0.000 0.441 183 V N 2.502 122.432 119.914 0.027 0.000 2.407 183 V HA 0.397 4.517 4.120 0.000 0.000 0.278 183 V C 0.072 176.173 176.094 0.012 0.000 1.037 183 V CA -0.705 61.615 62.300 0.033 0.000 0.900 183 V CB 1.283 33.123 31.823 0.027 0.000 0.983 183 V HN 1.058 nan 8.190 nan 0.000 0.459 184 C N 7.425 126.722 119.300 -0.005 0.000 2.437 184 C HA 0.617 5.077 4.460 0.000 0.000 0.307 184 C C -0.343 174.619 174.990 -0.047 0.000 1.093 184 C CA -0.617 58.386 59.018 -0.024 0.000 1.463 184 C CB -0.572 27.144 27.740 -0.041 0.000 1.926 184 C HN 0.916 nan 8.230 nan 0.000 0.420 185 L N 5.778 126.985 121.223 -0.027 0.000 2.325 185 L HA 0.886 5.226 4.340 0.000 0.000 0.278 185 L C -0.151 176.662 176.870 -0.095 0.000 1.023 185 L CA 0.417 55.212 54.840 -0.075 0.000 0.811 185 L CB 1.716 43.763 42.059 -0.021 0.000 1.249 185 L HN 0.759 nan 8.230 nan 0.000 0.431 186 S N 2.050 117.630 115.700 -0.199 0.000 2.535 186 S HA 0.468 4.938 4.470 0.000 0.000 0.272 186 S C -1.498 172.948 174.600 -0.257 0.000 1.149 186 S CA -0.735 57.378 58.200 -0.145 0.000 0.888 186 S CB 1.045 64.206 63.200 -0.065 0.000 1.110 186 S HN 0.432 nan 8.310 nan 0.000 0.463 187 Y N 2.985 123.285 120.300 0.000 0.000 2.417 187 Y HA 0.415 4.965 4.550 0.000 0.000 0.336 187 Y C -1.480 174.404 175.900 -0.028 0.000 0.961 187 Y CA -1.958 56.127 58.100 -0.025 0.000 1.215 187 Y CB 1.509 39.958 38.460 -0.018 0.000 1.120 187 Y HN 0.537 nan 8.280 nan 0.000 0.499 188 P HA -0.211 nan 4.420 nan 0.000 0.219 188 P C 1.433 178.762 177.300 0.047 0.000 1.146 188 P CA 1.821 64.948 63.100 0.045 0.000 0.808 188 P CB 0.317 32.028 31.700 0.018 0.000 0.779 189 S N 1.196 116.933 115.700 0.061 0.000 2.359 189 S HA -0.160 4.310 4.470 0.000 0.000 0.224 189 S C 1.419 176.023 174.600 0.007 0.000 1.035 189 S CA 1.706 59.920 58.200 0.022 0.000 1.018 189 S CB -1.107 62.093 63.200 -0.000 0.000 0.876 189 S HN 0.262 nan 8.310 nan 0.000 0.448 190 D N -0.941 119.470 120.400 0.017 0.000 2.563 190 D HA 0.285 4.926 4.640 0.000 0.000 0.237 190 D C 1.202 177.517 176.300 0.025 0.000 1.282 190 D CA 0.300 54.300 54.000 -0.000 0.000 0.816 190 D CB -0.271 40.502 40.800 -0.044 0.000 1.066 190 D HN 0.602 nan 8.370 nan 0.000 0.501 191 G N 0.544 109.374 108.800 0.050 0.000 2.196 191 G HA2 -0.317 3.644 3.960 0.000 0.000 0.268 191 G HA3 -0.317 3.644 3.960 0.000 0.000 0.268 191 G C 0.516 175.462 174.900 0.077 0.000 0.975 191 G CA 0.755 45.886 45.100 0.051 0.000 0.648 191 G HN 0.461 nan 8.290 nan 0.000 0.538 192 T N 1.639 116.263 114.554 0.117 0.000 2.867 192 T HA 0.486 4.836 4.350 0.000 0.000 0.297 192 T C 0.512 175.339 174.700 0.210 0.000 0.989 192 T CA 0.897 63.093 62.100 0.160 0.000 1.159 192 T CB 1.031 70.008 68.868 0.183 0.000 0.928 192 T HN 1.327 nan 8.240 nan 0.000 0.538 193 S N 3.532 119.322 115.700 0.150 0.000 2.541 193 S HA 0.697 5.167 4.470 0.000 0.000 0.271 193 S C -1.237 173.432 174.600 0.115 0.000 1.133 193 S CA -1.199 57.069 58.200 0.114 0.000 0.876 193 S CB 1.782 65.013 63.200 0.052 0.000 1.105 193 S HN 0.547 nan 8.310 nan 0.000 0.470 194 N N 0.560 119.325 118.700 0.109 0.000 2.321 194 N HA 0.690 5.430 4.740 0.000 0.000 0.290 194 N C -1.433 174.110 175.510 0.056 0.000 1.212 194 N CA -0.535 52.576 53.050 0.102 0.000 0.767 194 N CB 2.250 40.839 38.487 0.170 0.000 1.494 194 N HN 0.851 nan 8.380 nan 0.000 0.479 195 I N 0.661 121.257 120.570 0.043 0.000 2.841 195 I HA 0.551 4.721 4.170 0.000 0.000 0.298 195 I C -1.865 174.265 176.117 0.023 0.000 1.304 195 I CA -0.784 60.530 61.300 0.024 0.000 1.019 195 I CB 2.152 40.160 38.000 0.013 0.000 1.282 195 I HN 0.459 nan 8.210 nan 0.000 0.432 196 I N 4.709 125.290 120.570 0.017 0.000 2.775 196 I HA 0.586 4.756 4.170 0.000 0.000 0.295 196 I C -1.368 174.761 176.117 0.020 0.000 1.287 196 I CA 0.226 61.538 61.300 0.021 0.000 1.029 196 I CB 2.453 40.466 38.000 0.022 0.000 1.282 196 I HN 0.561 nan 8.210 nan 0.000 0.426 197 T N 5.741 120.308 114.554 0.022 0.000 2.900 197 T HA 0.994 5.344 4.350 0.000 0.000 0.295 197 T C -1.121 173.598 174.700 0.031 0.000 1.044 197 T CA -0.476 61.637 62.100 0.022 0.000 0.995 197 T CB 1.730 70.602 68.868 0.007 0.000 1.072 197 T HN 0.895 nan 8.240 nan 0.000 0.473 198 A N 1.343 124.189 122.820 0.043 0.000 2.604 198 A HA 0.768 5.089 4.320 0.000 0.000 0.295 198 A C -0.699 176.923 177.584 0.063 0.000 1.067 198 A CA -0.806 51.261 52.037 0.049 0.000 0.683 198 A CB 1.491 20.525 19.000 0.058 0.000 1.281 198 A HN 0.622 nan 8.150 nan 0.000 0.407 199 S N 0.094 115.827 115.700 0.054 0.000 2.499 199 S HA 0.641 5.111 4.470 0.000 0.000 0.279 199 S C -0.491 174.160 174.600 0.084 0.000 1.219 199 S CA -0.355 57.883 58.200 0.063 0.000 1.062 199 S CB 0.837 64.057 63.200 0.033 0.000 0.978 199 S HN 0.930 nan 8.310 nan 0.000 0.489 200 V N 2.658 122.655 119.914 0.137 0.000 2.851 200 V HA 0.369 4.489 4.120 0.000 0.000 0.307 200 V C -1.082 175.102 176.094 0.149 0.000 1.129 200 V CA -0.959 61.413 62.300 0.120 0.000 0.932 200 V CB 2.315 34.204 31.823 0.110 0.000 1.024 200 V HN 0.748 nan 8.190 nan 0.000 0.426 201 D N 3.223 123.660 120.400 0.062 0.000 2.454 201 D HA 0.432 5.072 4.640 0.000 0.000 0.225 201 D C 1.027 177.301 176.300 -0.044 0.000 1.081 201 D CA -0.277 53.743 54.000 0.035 0.000 0.864 201 D CB 1.343 42.130 40.800 -0.022 0.000 1.040 201 D HN 0.448 nan 8.370 nan 0.000 0.517 202 L N 3.139 124.332 121.223 -0.049 0.000 2.043 202 L HA -0.186 4.154 4.340 0.000 0.000 0.212 202 L C 2.460 179.179 176.870 -0.252 0.000 1.075 202 L CA 1.049 55.820 54.840 -0.115 0.000 0.752 202 L CB -0.361 41.645 42.059 -0.089 0.000 0.891 202 L HN 0.417 nan 8.230 nan 0.000 0.432 203 K N 0.583 120.718 120.400 -0.442 0.000 2.113 203 K HA -0.210 4.110 4.320 0.000 0.000 0.208 203 K C 1.929 178.112 176.600 -0.694 0.000 1.047 203 K CA 1.579 57.251 56.287 -1.026 0.000 0.928 203 K CB -0.084 31.909 32.500 -0.845 0.000 0.716 203 K HN 0.327 nan 8.250 nan 0.000 0.446 204 A N -0.054 122.558 122.820 -0.347 0.000 2.206 204 A HA 0.069 4.389 4.320 0.000 0.000 0.211 204 A C 1.582 179.098 177.584 -0.112 0.000 1.158 204 A CA 0.699 52.616 52.037 -0.201 0.000 0.761 204 A CB -0.067 18.858 19.000 -0.125 0.000 0.801 204 A HN 0.330 nan 8.150 nan 0.000 0.473 205 I N -1.824 118.687 120.570 -0.098 0.000 3.873 205 I HA 0.206 4.376 4.170 0.000 0.000 0.284 205 I C 0.126 176.266 176.117 0.039 0.000 1.186 205 I CA 0.127 61.417 61.300 -0.017 0.000 1.362 205 I CB 0.216 38.213 38.000 -0.005 0.000 1.432 205 I HN 0.044 nan 8.210 nan 0.000 0.454 206 L N 2.463 123.726 121.223 0.067 0.000 2.352 206 L HA 0.471 4.811 4.340 0.000 0.000 0.269 206 L C -2.331 174.765 176.870 0.376 0.000 1.034 206 L CA -1.851 53.088 54.840 0.164 0.000 0.806 206 L CB 0.541 42.685 42.059 0.140 0.000 1.244 206 L HN -0.161 nan 8.230 nan 0.000 0.447 207 P HA 0.137 nan 4.420 nan 0.000 0.277 207 P C -0.143 177.263 177.300 0.177 0.000 1.271 207 P CA -0.413 62.896 63.100 0.349 0.000 0.795 207 P CB 0.908 32.712 31.700 0.174 0.000 1.101 208 E N -0.226 119.733 120.200 -0.401 0.000 2.070 208 E HA -0.174 4.176 4.350 0.000 0.000 0.197 208 E C -0.083 176.125 176.600 -0.652 0.000 1.004 208 E CA 1.610 57.393 56.400 -1.028 0.000 0.805 208 E CB -0.187 28.888 29.700 -1.041 0.000 0.744 208 E HN 0.485 nan 8.360 nan 0.000 0.451 209 W N 1.307 122.499 121.300 -0.181 0.000 2.314 209 W HA 0.315 4.975 4.660 0.000 0.000 0.310 209 W C -0.122 176.365 176.519 -0.052 0.000 1.075 209 W CA -0.809 56.477 57.345 -0.099 0.000 1.253 209 W CB 0.919 30.322 29.460 -0.094 0.000 1.238 209 W HN -0.188 nan 8.180 nan 0.000 0.440 210 V N 0.274 120.267 119.914 0.132 0.000 3.204 210 V HA 0.817 4.938 4.120 0.000 0.000 0.316 210 V C -0.312 175.804 176.094 0.036 0.000 1.160 210 V CA -1.092 61.245 62.300 0.061 0.000 1.044 210 V CB 1.775 33.590 31.823 -0.012 0.000 1.136 210 V HN 0.279 nan 8.190 nan 0.000 0.455 211 S N 0.237 115.911 115.700 -0.044 0.000 2.557 211 S HA 0.773 5.243 4.470 0.000 0.000 0.291 211 S C -0.611 173.820 174.600 -0.281 0.000 1.116 211 S CA -0.394 57.749 58.200 -0.094 0.000 0.992 211 S CB 1.537 64.705 63.200 -0.054 0.000 1.028 211 S HN 1.458 nan 8.310 nan 0.000 0.484 212 V N 1.054 120.755 119.914 -0.354 0.000 2.881 212 V HA 1.123 5.243 4.120 0.000 0.000 0.316 212 V C 0.412 176.113 176.094 -0.655 0.000 1.070 212 V CA -0.124 61.783 62.300 -0.655 0.000 0.976 212 V CB 1.022 32.475 31.823 -0.618 0.000 1.038 212 V HN 1.086 nan 8.190 nan 0.000 0.446 213 G N 1.289 109.327 108.800 -1.269 0.000 2.335 213 G HA2 0.526 4.487 3.960 0.000 0.000 0.291 213 G HA3 0.526 4.487 3.960 0.000 0.000 0.291 213 G C -1.871 172.155 174.900 -1.456 0.000 1.261 213 G CA -0.714 43.698 45.100 -1.146 0.000 0.871 213 G HN 0.748 nan 8.290 nan 0.000 0.491 214 F N 0.579 120.250 119.950 -0.465 0.000 2.598 214 F HA 0.868 5.395 4.527 0.000 0.000 0.327 214 F C 0.707 176.592 175.800 0.141 0.000 1.057 214 F CA -0.108 57.783 58.000 -0.181 0.000 0.957 214 F CB 2.625 41.407 39.000 -0.363 0.000 1.278 214 F HN 0.811 nan 8.300 nan 0.000 0.484 215 S N -0.348 115.519 115.700 0.278 0.000 2.587 215 S HA 0.946 5.416 4.470 0.000 0.000 0.269 215 S C -0.927 173.688 174.600 0.025 0.000 1.154 215 S CA -0.360 57.904 58.200 0.106 0.000 0.824 215 S CB 1.760 64.924 63.200 -0.061 0.000 1.118 215 S HN 1.422 nan 8.310 nan 0.000 0.462 216 G N -0.996 107.813 108.800 0.015 0.000 2.495 216 G HA2 0.791 4.751 3.960 0.000 0.000 0.294 216 G HA3 0.791 4.751 3.960 0.000 0.000 0.294 216 G C -0.526 174.356 174.900 -0.030 0.000 1.397 216 G CA -0.123 44.962 45.100 -0.026 0.000 0.790 216 G HN 1.699 nan 8.290 nan 0.000 0.486 217 G N -2.248 106.481 108.800 -0.118 0.000 2.608 217 G HA2 0.673 4.633 3.960 0.000 0.000 0.291 217 G HA3 0.673 4.633 3.960 0.000 0.000 0.291 217 G C -2.010 172.852 174.900 -0.063 0.000 1.425 217 G CA -0.292 44.765 45.100 -0.071 0.000 0.787 217 G HN 1.431 nan 8.290 nan 0.000 0.484 218 V N 0.718 120.627 119.914 -0.008 0.000 2.555 218 V HA 0.499 4.619 4.120 0.000 0.000 0.283 218 V C 0.852 176.929 176.094 -0.029 0.000 1.020 218 V CA 0.167 62.481 62.300 0.022 0.000 0.883 218 V CB 1.337 33.215 31.823 0.092 0.000 1.030 218 V HN 1.270 nan 8.190 nan 0.000 0.448 219 G N 2.737 111.476 108.800 -0.102 0.000 3.088 219 G HA2 0.072 4.032 3.960 0.000 0.000 0.212 219 G HA3 0.072 4.032 3.960 0.000 0.000 0.212 219 G C 0.420 175.209 174.900 -0.186 0.000 1.173 219 G CA 0.149 45.153 45.100 -0.160 0.000 0.779 219 G HN 0.637 nan 8.290 nan 0.000 0.540 220 N N -0.779 117.845 118.700 -0.128 0.000 2.812 220 N HA 0.264 5.004 4.740 0.000 0.000 0.262 220 N C 0.953 176.459 175.510 -0.006 0.000 1.241 220 N CA -0.011 52.974 53.050 -0.107 0.000 0.854 220 N CB 1.088 39.463 38.487 -0.187 0.000 1.506 220 N HN -0.086 nan 8.380 nan 0.000 0.576 221 A N 2.727 125.564 122.820 0.028 0.000 2.186 221 A HA -0.050 4.271 4.320 0.000 0.000 0.219 221 A C 2.033 179.672 177.584 0.092 0.000 1.159 221 A CA 1.878 53.971 52.037 0.093 0.000 0.680 221 A CB -0.298 18.730 19.000 0.047 0.000 0.787 221 A HN 0.748 nan 8.150 nan 0.000 0.467 222 A N -0.174 122.673 122.820 0.045 0.000 1.898 222 A HA -0.068 4.252 4.320 0.000 0.000 0.216 222 A C 1.413 179.047 177.584 0.082 0.000 1.181 222 A CA 1.158 53.222 52.037 0.045 0.000 0.620 222 A CB -0.183 18.825 19.000 0.014 0.000 0.819 222 A HN 0.558 nan 8.150 nan 0.000 0.442 223 E N -0.558 119.687 120.200 0.075 0.000 2.462 223 E HA 0.236 4.586 4.350 0.000 0.000 0.255 223 E C -0.913 175.764 176.600 0.128 0.000 1.311 223 E CA -0.669 55.786 56.400 0.091 0.000 1.629 223 E CB -0.091 29.636 29.700 0.044 0.000 1.510 223 E HN 0.524 nan 8.360 nan 0.000 0.438 224 F N 2.995 122.964 119.950 0.032 0.000 2.506 224 F HA 0.011 4.538 4.527 0.000 0.000 0.351 224 F C 0.485 176.317 175.800 0.054 0.000 1.136 224 F CA 0.224 58.251 58.000 0.044 0.000 1.298 224 F CB 0.487 39.510 39.000 0.037 0.000 1.145 224 F HN 0.136 nan 8.300 nan 0.000 0.593 225 E N 2.454 122.049 120.200 -1.008 0.000 2.390 225 E HA 0.367 4.717 4.350 0.000 0.000 0.280 225 E C -1.537 174.399 176.600 -1.107 0.000 0.992 225 E CA -1.022 54.915 56.400 -0.772 0.000 0.790 225 E CB 1.355 30.835 29.700 -0.366 0.000 1.248 225 E HN 0.578 nan 8.360 nan 0.000 0.447 226 T N -0.644 113.523 114.554 -0.645 0.000 2.874 226 T HA 0.355 4.705 4.350 0.000 0.000 0.281 226 T C -0.064 174.299 174.700 -0.563 0.000 0.994 226 T CA -0.574 61.278 62.100 -0.413 0.000 1.015 226 T CB 0.687 69.518 68.868 -0.062 0.000 1.028 226 T HN 0.562 nan 8.240 nan 0.000 0.523 227 H N 0.902 119.972 119.070 0.000 0.000 2.490 227 H HA 0.284 4.840 4.556 0.000 0.000 0.230 227 H C -1.237 174.094 175.328 0.005 0.000 1.417 227 H CA -0.653 55.411 56.048 0.026 0.000 1.449 227 H CB 0.282 30.039 29.762 -0.008 0.000 1.649 227 H HN 0.612 nan 8.280 nan 0.000 0.519 228 D N 1.990 122.458 120.400 0.114 0.000 2.280 228 D HA 0.135 4.775 4.640 0.000 0.000 0.236 228 D C 0.235 176.588 176.300 0.089 0.000 1.082 228 D CA -0.366 53.681 54.000 0.078 0.000 0.834 228 D CB 2.915 43.775 40.800 0.101 0.000 1.100 228 D HN 0.197 nan 8.370 nan 0.000 0.486 229 V N 3.230 123.115 119.914 -0.049 0.000 2.394 229 V HA 0.170 4.290 4.120 0.000 0.000 0.282 229 V C 0.164 176.373 176.094 0.191 0.000 1.031 229 V CA -0.397 61.872 62.300 -0.052 0.000 0.881 229 V CB 1.129 32.593 31.823 -0.599 0.000 0.982 229 V HN 0.377 nan 8.190 nan 0.000 0.451 230 L N 5.301 126.708 121.223 0.308 0.000 2.202 230 L HA 0.369 4.709 4.340 0.000 0.000 0.205 230 L C 1.165 178.284 176.870 0.415 0.000 1.083 230 L CA 1.546 56.602 54.840 0.360 0.000 0.790 230 L CB -0.378 41.820 42.059 0.232 0.000 0.942 230 L HN 1.006 nan 8.230 nan 0.000 0.452 231 S N -3.147 112.807 115.700 0.423 0.000 2.579 231 S HA 0.570 5.040 4.470 0.000 0.000 0.272 231 S C -1.903 173.071 174.600 0.623 0.000 1.141 231 S CA -0.729 57.679 58.200 0.346 0.000 0.843 231 S CB 2.065 65.416 63.200 0.251 0.000 1.122 231 S HN 0.088 nan 8.310 nan 0.000 0.468 232 W N 2.002 123.536 121.300 0.390 0.000 3.326 232 W HA 0.602 5.262 4.660 0.001 0.000 0.333 232 W C -2.628 174.138 176.519 0.412 0.000 1.108 232 W CA -1.324 56.358 57.345 0.563 0.000 1.245 232 W CB 1.141 31.103 29.460 0.838 0.000 1.331 232 W HN 0.846 nan 8.180 nan 0.000 0.464 233 Y N 7.375 127.850 120.300 0.291 0.000 2.364 233 Y HA 0.716 5.266 4.550 0.000 0.000 0.340 233 Y C -1.938 173.746 175.900 -0.360 0.000 0.975 233 Y CA -1.606 56.411 58.100 -0.139 0.000 1.089 233 Y CB 1.255 39.691 38.460 -0.040 0.000 1.192 233 Y HN 0.255 nan 8.280 nan 0.000 0.454 234 F N 4.619 123.484 119.950 -1.808 0.000 2.574 234 F HA 0.583 5.110 4.527 0.000 0.000 0.313 234 F C -1.295 173.593 175.800 -1.520 0.000 1.130 234 F CA -0.268 56.773 58.000 -1.598 0.000 0.936 234 F CB 2.029 39.840 39.000 -1.982 0.000 1.219 234 F HN 0.506 nan 8.300 nan 0.000 0.445 235 T N 3.900 117.526 114.554 -1.546 0.000 2.971 235 T HA 0.611 4.961 4.350 0.000 0.000 0.304 235 T C -1.576 172.634 174.700 -0.817 0.000 1.038 235 T CA -0.371 61.175 62.100 -0.923 0.000 1.007 235 T CB 1.235 69.794 68.868 -0.515 0.000 1.055 235 T HN 0.857 nan 8.240 nan 0.000 0.451 236 S N 4.109 119.562 115.700 -0.411 0.000 2.599 236 S HA 0.771 5.241 4.470 0.000 0.000 0.287 236 S C -1.478 173.095 174.600 -0.046 0.000 1.105 236 S CA -0.648 57.473 58.200 -0.133 0.000 0.899 236 S CB 1.840 65.090 63.200 0.082 0.000 1.100 236 S HN 0.847 nan 8.310 nan 0.000 0.482 237 N N 2.731 121.440 118.700 0.014 0.000 2.554 237 N HA 0.188 4.928 4.740 0.000 0.000 0.271 237 N C -1.869 173.660 175.510 0.032 0.000 1.081 237 N CA -0.375 52.679 53.050 0.008 0.000 0.994 237 N CB 1.336 39.812 38.487 -0.017 0.000 1.641 237 N HN 0.725 nan 8.380 nan 0.000 0.511 238 L N 2.774 124.010 121.223 0.022 0.000 2.407 238 L HA 0.428 4.768 4.340 0.000 0.000 0.282 238 L C 0.672 177.556 176.870 0.024 0.000 1.110 238 L CA 0.693 55.550 54.840 0.027 0.000 0.863 238 L CB 0.119 42.180 42.059 0.004 0.000 1.207 238 L HN 0.874 nan 8.230 nan 0.000 0.454 239 E N 0.000 120.219 120.200 0.032 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 nan 56.400 nan 0.000 0.976 239 E CB 0.000 nan 29.700 nan 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440