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 1qnr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSFVTISGT QFNIDGKVGY FAGTNCYWCS FLTNHADVDS TFSHISSSGL DATA SEQUENCE KVVRVWGFND VNTQPSPGQI WFQKLSATGS TINTGADGLQ TLDYVVQSAE DATA SEQUENCE QHNLKLIIPF VNNWSDYGGI NAYVNAFGGN ATTWYTNTAA QTQYRKYVQA DATA SEQUENCE VVSRYANSTA IFAWELGNEP RCNGCSTDVI VQWATSVSQY VKSLDSNHLV DATA SEQUENCE TLGDEGLGLS TGDGAYPYTY GEGTDFAKNV QIKSLDFGTF HLYPDSWGTN DATA SEQUENCE YTWGNGWIQT HAAAcLAAGK PcVFEEYGAQ QNPcTNEAPW QTTSLTTRGM DATA SEQUENCE GGDMFWQWGD TFANGAQSNS DPYTVWYNSS NWQcLVKNHV DAIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.537 177.584 -0.079 0.000 1.274 1 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 2 S N 0.246 115.886 115.700 -0.101 0.000 2.776 2 S HA 0.786 5.253 4.470 -0.004 0.000 0.284 2 S C -0.526 173.968 174.600 -0.178 0.000 1.160 2 S CA 0.300 58.423 58.200 -0.129 0.000 1.051 2 S CB 0.695 63.816 63.200 -0.133 0.000 1.037 2 S HN 1.467 nan 8.310 nan 0.000 0.485 3 S N 2.849 118.438 115.700 -0.184 0.000 2.732 3 S HA 0.713 5.181 4.470 -0.004 0.000 0.293 3 S C -1.180 173.263 174.600 -0.261 0.000 1.159 3 S CA -0.764 57.285 58.200 -0.252 0.000 0.847 3 S CB 0.300 63.419 63.200 -0.136 0.000 1.169 3 S HN 0.538 nan 8.310 nan 0.000 0.501 4 F N 1.416 121.325 119.950 -0.068 0.000 2.418 4 F HA 0.350 4.875 4.527 -0.004 0.000 0.341 4 F C 0.465 176.208 175.800 -0.094 0.000 1.120 4 F CA -0.919 57.033 58.000 -0.080 0.000 1.232 4 F CB 0.320 39.235 39.000 -0.141 0.000 1.175 4 F HN 0.130 nan 8.300 nan 0.000 0.569 5 V N 2.528 122.487 119.914 0.074 0.000 2.521 5 V HA 0.310 4.428 4.120 -0.004 0.000 0.286 5 V C 0.325 176.370 176.094 -0.080 0.000 1.034 5 V CA -0.120 62.109 62.300 -0.119 0.000 1.045 5 V CB 0.399 31.960 31.823 -0.437 0.000 0.974 5 V HN 0.949 nan 8.190 nan 0.000 0.480 6 T N 2.954 117.485 114.554 -0.039 0.000 2.858 6 T HA 0.757 5.105 4.350 -0.004 0.000 0.285 6 T C -0.629 174.086 174.700 0.025 0.000 1.052 6 T CA -0.835 61.267 62.100 0.004 0.000 1.009 6 T CB 1.728 70.605 68.868 0.015 0.000 1.241 6 T HN 0.255 nan 8.240 nan 0.000 0.542 7 I N 1.342 121.911 120.570 -0.002 0.000 2.377 7 I HA 0.484 4.652 4.170 -0.004 0.000 0.293 7 I C -0.195 175.888 176.117 -0.056 0.000 0.987 7 I CA -0.635 60.614 61.300 -0.084 0.000 1.185 7 I CB 1.987 39.915 38.000 -0.121 0.000 1.341 7 I HN 0.601 nan 8.210 nan 0.000 0.455 8 S N 3.906 119.567 115.700 -0.066 0.000 2.659 8 S HA 0.686 5.153 4.470 -0.004 0.000 0.312 8 S C 0.428 175.002 174.600 -0.044 0.000 1.114 8 S CA 0.059 58.239 58.200 -0.033 0.000 1.063 8 S CB 1.589 64.783 63.200 -0.009 0.000 0.996 8 S HN 1.105 nan 8.310 nan 0.000 0.478 9 G N 3.107 111.887 108.800 -0.033 0.000 2.583 9 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.292 9 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.292 9 G C 0.446 175.313 174.900 -0.055 0.000 1.203 9 G CA 0.505 45.587 45.100 -0.030 0.000 0.987 9 G HN 1.270 nan 8.290 nan 0.000 0.554 10 T N -1.578 112.944 114.554 -0.053 0.000 3.275 10 T HA 0.629 4.976 4.350 -0.004 0.000 0.265 10 T C 0.310 174.932 174.700 -0.129 0.000 0.978 10 T CA 0.500 62.551 62.100 -0.080 0.000 0.923 10 T CB 0.449 69.304 68.868 -0.022 0.000 1.126 10 T HN 0.713 nan 8.240 nan 0.000 0.538 11 Q N 0.185 119.888 119.800 -0.162 0.000 2.458 11 Q HA 0.601 4.939 4.340 -0.004 0.000 0.282 11 Q C -1.286 174.542 176.000 -0.285 0.000 1.106 11 Q CA -1.010 54.704 55.803 -0.147 0.000 0.814 11 Q CB 1.888 30.637 28.738 0.019 0.000 1.425 11 Q HN 0.347 nan 8.270 nan 0.000 0.437 12 F N 1.082 121.080 119.950 0.079 0.000 2.379 12 F HA 0.255 4.780 4.527 -0.003 0.000 0.332 12 F C 0.696 176.503 175.800 0.011 0.000 1.096 12 F CA -0.612 57.402 58.000 0.024 0.000 1.105 12 F CB 0.733 39.774 39.000 0.069 0.000 1.189 12 F HN 0.317 nan 8.300 nan 0.000 0.515 13 N N 3.820 122.605 118.700 0.141 0.000 2.511 13 N HA 0.366 5.104 4.740 -0.004 0.000 0.249 13 N C -1.360 174.165 175.510 0.026 0.000 0.971 13 N CA -0.199 52.892 53.050 0.068 0.000 0.938 13 N CB 0.390 38.895 38.487 0.030 0.000 1.131 13 N HN 0.540 nan 8.380 nan 0.000 0.505 14 I N 2.360 122.945 120.570 0.024 0.000 2.382 14 I HA 0.173 4.341 4.170 -0.004 0.000 0.286 14 I C -0.148 175.951 176.117 -0.029 0.000 1.002 14 I CA -0.638 60.644 61.300 -0.030 0.000 1.135 14 I CB 1.123 39.102 38.000 -0.036 0.000 1.288 14 I HN 0.355 nan 8.210 nan 0.000 0.448 15 D N 5.570 125.941 120.400 -0.049 0.000 2.701 15 D HA -0.205 4.432 4.640 -0.004 0.000 0.235 15 D C 1.159 177.441 176.300 -0.031 0.000 1.155 15 D CA 1.702 55.672 54.000 -0.052 0.000 0.649 15 D CB -0.886 39.879 40.800 -0.058 0.000 1.050 15 D HN 1.143 nan 8.370 nan 0.000 0.425 16 G N -1.227 107.561 108.800 -0.020 0.000 2.199 16 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.254 16 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.254 16 G C 0.227 175.131 174.900 0.006 0.000 0.982 16 G CA 0.430 45.525 45.100 -0.009 0.000 0.632 16 G HN 0.344 nan 8.290 nan 0.000 0.529 17 K N 0.980 121.389 120.400 0.015 0.000 2.263 17 K HA 0.580 4.898 4.320 -0.004 0.000 0.272 17 K C -0.100 176.534 176.600 0.057 0.000 1.033 17 K CA -0.480 55.827 56.287 0.033 0.000 0.884 17 K CB 2.348 34.868 32.500 0.034 0.000 1.107 17 K HN 0.109 nan 8.250 nan 0.000 0.460 18 V N 2.123 122.073 119.914 0.060 0.000 2.383 18 V HA 0.704 4.822 4.120 -0.004 0.000 0.275 18 V C 0.641 176.796 176.094 0.102 0.000 1.036 18 V CA -0.265 62.082 62.300 0.079 0.000 0.889 18 V CB 1.005 32.859 31.823 0.052 0.000 0.985 18 V HN 0.995 nan 8.190 nan 0.000 0.459 19 G N 3.373 112.265 108.800 0.152 0.000 2.339 19 G HA2 0.217 4.175 3.960 -0.004 0.000 0.302 19 G HA3 0.217 4.175 3.960 -0.004 0.000 0.302 19 G C -1.541 173.523 174.900 0.274 0.000 1.425 19 G CA -0.916 44.295 45.100 0.184 0.000 0.899 19 G HN 0.525 nan 8.290 nan 0.000 0.619 20 Y N 0.444 120.827 120.300 0.138 0.000 2.702 20 Y HA 0.444 4.992 4.550 -0.004 0.000 0.336 20 Y C 0.528 176.522 175.900 0.157 0.000 1.235 20 Y CA 0.731 58.906 58.100 0.125 0.000 1.492 20 Y CB 0.338 38.825 38.460 0.045 0.000 1.308 20 Y HN 0.670 nan 8.280 nan 0.000 0.589 21 F N 3.115 122.900 119.950 -0.275 0.000 2.577 21 F HA 0.899 5.423 4.527 -0.004 0.000 0.318 21 F C -1.207 174.478 175.800 -0.191 0.000 1.065 21 F CA -1.400 56.514 58.000 -0.144 0.000 0.929 21 F CB 0.941 39.851 39.000 -0.149 0.000 1.237 21 F HN 0.550 nan 8.300 nan 0.000 0.468 22 A N 1.489 124.384 122.820 0.124 0.000 2.324 22 A HA 0.921 5.239 4.320 -0.004 0.000 0.330 22 A C -0.158 177.565 177.584 0.231 0.000 1.165 22 A CA -0.107 52.010 52.037 0.133 0.000 0.813 22 A CB 0.753 19.859 19.000 0.176 0.000 1.197 22 A HN 1.519 nan 8.150 nan 0.000 0.484 23 G N -0.847 108.045 108.800 0.153 0.000 2.975 23 G HA2 0.704 4.662 3.960 -0.004 0.000 0.291 23 G HA3 0.704 4.662 3.960 -0.004 0.000 0.291 23 G C -0.780 173.992 174.900 -0.212 0.000 1.334 23 G CA 0.127 45.213 45.100 -0.024 0.000 0.843 23 G HN 1.103 nan 8.290 nan 0.000 0.548 24 T N -0.679 113.620 114.554 -0.425 0.000 2.821 24 T HA 0.461 4.809 4.350 -0.004 0.000 0.306 24 T C -1.517 172.818 174.700 -0.607 0.000 1.313 24 T CA -0.764 60.883 62.100 -0.755 0.000 1.012 24 T CB 1.531 69.909 68.868 -0.816 0.000 1.298 24 T HN 0.384 nan 8.240 nan 0.000 0.502 25 N N 1.417 119.723 118.700 -0.657 0.000 2.455 25 N HA 0.403 5.141 4.740 -0.004 0.000 0.280 25 N C -1.002 174.071 175.510 -0.728 0.000 1.055 25 N CA -0.143 52.561 53.050 -0.578 0.000 0.961 25 N CB 1.445 39.626 38.487 -0.510 0.000 1.121 25 N HN 0.542 nan 8.380 nan 0.000 0.476 26 C N 5.327 124.157 119.300 -0.782 0.000 3.445 26 C HA 0.199 4.656 4.460 -0.004 0.000 0.213 26 C C 1.453 175.703 174.990 -1.233 0.000 1.319 26 C CA -0.821 57.518 59.018 -1.132 0.000 1.402 26 C CB -1.843 25.264 27.740 -1.056 0.000 1.819 26 C HN 0.884 nan 8.230 nan 0.000 0.491 27 Y N 1.686 121.271 120.300 -1.193 0.000 2.207 27 Y HA -0.088 4.459 4.550 -0.005 0.000 0.287 27 Y C 1.907 177.180 175.900 -1.046 0.000 1.156 27 Y CA 1.983 59.292 58.100 -1.319 0.000 1.182 27 Y CB -0.619 36.676 38.460 -1.942 0.000 0.979 27 Y HN 0.707 nan 8.280 nan 0.000 0.521 28 W N -1.049 119.387 121.300 -1.439 0.000 2.905 28 W HA 0.095 4.754 4.660 -0.002 0.000 0.251 28 W C 1.443 177.596 176.519 -0.610 0.000 1.305 28 W CA 0.144 56.850 57.345 -1.064 0.000 1.465 28 W CB -1.376 27.488 29.460 -0.993 0.000 1.122 28 W HN 0.159 nan 8.180 nan 0.000 0.659 29 C N 1.510 120.280 119.300 -0.884 0.000 2.411 29 C HA -0.184 4.274 4.460 -0.004 0.000 0.279 29 C C 2.849 177.603 174.990 -0.393 0.000 1.288 29 C CA 1.991 60.648 59.018 -0.601 0.000 1.764 29 C CB -1.305 25.997 27.740 -0.730 0.000 1.974 29 C HN 0.371 nan 8.230 nan 0.000 0.498 30 S N 0.304 115.687 115.700 -0.528 0.000 2.507 30 S HA -0.025 4.442 4.470 -0.004 0.000 0.235 30 S C 0.825 175.398 174.600 -0.045 0.000 0.988 30 S CA 1.028 59.034 58.200 -0.325 0.000 0.944 30 S CB -0.261 62.651 63.200 -0.480 0.000 0.762 30 S HN 0.643 nan 8.310 nan 0.000 0.526 31 F N 0.681 120.659 119.950 0.045 0.000 2.661 31 F HA 0.438 4.963 4.527 -0.004 0.000 0.306 31 F C 0.334 176.177 175.800 0.071 0.000 1.094 31 F CA -1.289 56.751 58.000 0.066 0.000 1.254 31 F CB -0.640 38.370 39.000 0.018 0.000 1.040 31 F HN -0.010 nan 8.300 nan 0.000 0.562 32 L N 1.143 122.465 121.223 0.164 0.000 2.455 32 L HA 0.112 4.450 4.340 -0.004 0.000 0.272 32 L C 1.605 178.507 176.870 0.055 0.000 1.174 32 L CA 0.229 55.103 54.840 0.056 0.000 0.869 32 L CB 0.826 42.854 42.059 -0.052 0.000 1.130 32 L HN 0.223 nan 8.230 nan 0.000 0.474 33 T N -2.189 112.370 114.554 0.008 0.000 3.014 33 T HA 0.035 4.383 4.350 -0.004 0.000 0.250 33 T C 0.719 175.356 174.700 -0.105 0.000 1.060 33 T CA -0.293 61.805 62.100 -0.004 0.000 1.040 33 T CB -0.041 68.829 68.868 0.003 0.000 0.971 33 T HN 0.407 nan 8.240 nan 0.000 0.497 34 N N 1.282 119.895 118.700 -0.146 0.000 2.414 34 N HA 0.195 4.933 4.740 -0.004 0.000 0.256 34 N C 0.641 176.051 175.510 -0.167 0.000 1.029 34 N CA -0.254 52.673 53.050 -0.204 0.000 0.948 34 N CB 0.584 38.957 38.487 -0.190 0.000 1.102 34 N HN 0.384 nan 8.380 nan 0.000 0.496 35 H N 2.181 121.041 119.070 -0.349 0.000 2.422 35 H HA -0.139 4.415 4.556 -0.004 0.000 0.298 35 H C 1.469 176.659 175.328 -0.230 0.000 1.098 35 H CA 1.280 57.011 56.048 -0.530 0.000 1.315 35 H CB 0.478 29.712 29.762 -0.880 0.000 1.382 35 H HN 0.715 nan 8.280 nan 0.000 0.523 36 A N 0.953 123.748 122.820 -0.042 0.000 1.972 36 A HA -0.176 4.142 4.320 -0.004 0.000 0.219 36 A C 1.686 179.247 177.584 -0.038 0.000 1.169 36 A CA 1.807 53.836 52.037 -0.013 0.000 0.635 36 A CB -0.074 18.916 19.000 -0.016 0.000 0.810 36 A HN 0.325 nan 8.150 nan 0.000 0.446 37 D N -0.473 119.842 120.400 -0.142 0.000 2.194 37 D HA -0.036 4.602 4.640 -0.004 0.000 0.204 37 D C 2.004 178.208 176.300 -0.160 0.000 0.964 37 D CA 1.058 54.907 54.000 -0.253 0.000 0.846 37 D CB -0.276 40.051 40.800 -0.788 0.000 0.962 37 D HN 0.239 nan 8.370 nan 0.000 0.490 38 V N 1.531 121.347 119.914 -0.163 0.000 2.358 38 V HA -0.178 3.940 4.120 -0.004 0.000 0.246 38 V C 1.843 177.766 176.094 -0.285 0.000 1.047 38 V CA 1.568 63.691 62.300 -0.295 0.000 1.035 38 V CB -0.294 31.412 31.823 -0.196 0.000 0.658 38 V HN 0.070 nan 8.190 nan 0.000 0.452 39 D N 0.442 120.810 120.400 -0.054 0.000 2.144 39 D HA -0.106 4.532 4.640 -0.004 0.000 0.200 39 D C 2.451 178.680 176.300 -0.118 0.000 0.978 39 D CA 1.742 55.750 54.000 0.012 0.000 0.833 39 D CB -0.186 40.714 40.800 0.166 0.000 0.961 39 D HN 0.596 nan 8.370 nan 0.000 0.470 40 S N -0.222 115.410 115.700 -0.113 0.000 2.383 40 S HA -0.106 4.362 4.470 -0.004 0.000 0.227 40 S C 2.064 176.328 174.600 -0.560 0.000 1.026 40 S CA 1.273 59.308 58.200 -0.275 0.000 0.981 40 S CB -0.652 62.495 63.200 -0.088 0.000 0.818 40 S HN 0.081 nan 8.310 nan 0.000 0.472 41 T N 1.957 116.384 114.554 -0.211 0.000 2.737 41 T HA 0.070 4.418 4.350 -0.004 0.000 0.265 41 T C 1.310 175.903 174.700 -0.178 0.000 1.038 41 T CA 1.206 63.269 62.100 -0.062 0.000 1.144 41 T CB -0.467 68.492 68.868 0.153 0.000 0.866 41 T HN 0.343 nan 8.240 nan 0.000 0.434 42 F N 1.440 121.073 119.950 -0.528 0.000 2.234 42 F HA 0.055 4.580 4.527 -0.004 0.000 0.299 42 F C 2.824 178.142 175.800 -0.803 0.000 1.087 42 F CA 0.033 57.611 58.000 -0.704 0.000 1.340 42 F CB -1.322 37.241 39.000 -0.729 0.000 1.031 42 F HN 0.135 nan 8.300 nan 0.000 0.500 43 S N -0.713 114.631 115.700 -0.594 0.000 2.370 43 S HA -0.216 4.252 4.470 -0.004 0.000 0.226 43 S C 1.955 176.478 174.600 -0.128 0.000 1.033 43 S CA 1.617 59.644 58.200 -0.288 0.000 1.011 43 S CB -0.478 62.657 63.200 -0.110 0.000 0.852 43 S HN 0.557 nan 8.310 nan 0.000 0.457 44 H N 0.021 118.957 119.070 -0.223 0.000 2.357 44 H HA 0.071 4.625 4.556 -0.004 0.000 0.301 44 H C 2.168 177.381 175.328 -0.191 0.000 1.082 44 H CA 1.452 57.294 56.048 -0.343 0.000 1.342 44 H CB -0.075 29.242 29.762 -0.740 0.000 1.389 44 H HN 0.358 nan 8.280 nan 0.000 0.511 45 I N 0.807 121.172 120.570 -0.342 0.000 2.226 45 I HA -0.267 3.900 4.170 -0.004 0.000 0.245 45 I C 2.662 178.630 176.117 -0.247 0.000 1.100 45 I CA 1.333 62.279 61.300 -0.591 0.000 1.374 45 I CB -0.216 37.195 38.000 -0.981 0.000 1.057 45 I HN 0.343 nan 8.210 nan 0.000 0.413 46 S N 0.453 116.021 115.700 -0.220 0.000 2.368 46 S HA -0.180 4.288 4.470 -0.004 0.000 0.224 46 S C 2.127 176.745 174.600 0.029 0.000 1.029 46 S CA 1.235 59.372 58.200 -0.104 0.000 0.988 46 S CB -0.866 62.285 63.200 -0.081 0.000 0.838 46 S HN 0.539 nan 8.310 nan 0.000 0.462 47 S N 1.469 117.226 115.700 0.095 0.000 2.447 47 S HA 0.035 4.503 4.470 -0.004 0.000 0.233 47 S C 1.778 176.539 174.600 0.269 0.000 1.006 47 S CA 0.951 59.258 58.200 0.178 0.000 0.957 47 S CB -0.818 62.507 63.200 0.209 0.000 0.773 47 S HN 0.459 nan 8.310 nan 0.000 0.507 48 S N 0.690 116.602 115.700 0.354 0.000 2.515 48 S HA 0.349 4.817 4.470 -0.004 0.000 0.231 48 S C 1.559 176.307 174.600 0.247 0.000 0.987 48 S CA 0.616 59.101 58.200 0.474 0.000 0.936 48 S CB -0.340 63.309 63.200 0.749 0.000 0.766 48 S HN 1.119 nan 8.310 nan 0.000 0.528 49 G N 0.714 109.603 108.800 0.148 0.000 2.176 49 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.232 49 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.232 49 G C 0.001 174.933 174.900 0.053 0.000 0.986 49 G CA -0.278 44.873 45.100 0.084 0.000 0.643 49 G HN 0.419 nan 8.290 nan 0.000 0.522 50 L N -0.211 121.033 121.223 0.035 0.000 2.417 50 L HA 0.470 4.808 4.340 -0.004 0.000 0.268 50 L C 1.547 178.351 176.870 -0.110 0.000 1.158 50 L CA -0.125 54.706 54.840 -0.015 0.000 0.819 50 L CB 1.030 43.053 42.059 -0.060 0.000 1.112 50 L HN 0.063 nan 8.230 nan 0.000 0.458 51 K N 1.019 121.350 120.400 -0.114 0.000 2.425 51 K HA 0.284 4.601 4.320 -0.004 0.000 0.201 51 K C -0.773 175.620 176.600 -0.345 0.000 1.128 51 K CA 0.122 56.292 56.287 -0.195 0.000 1.000 51 K CB 1.207 33.628 32.500 -0.132 0.000 0.961 51 K HN 0.327 nan 8.250 nan 0.000 0.555 52 V N 1.637 121.307 119.914 -0.408 0.000 2.760 52 V HA 0.354 4.472 4.120 -0.004 0.000 0.309 52 V C -0.829 174.961 176.094 -0.506 0.000 1.077 52 V CA -0.996 60.967 62.300 -0.562 0.000 0.910 52 V CB 2.256 33.514 31.823 -0.941 0.000 1.008 52 V HN -0.257 nan 8.190 nan 0.000 0.424 53 V N 3.820 123.415 119.914 -0.531 0.000 2.656 53 V HA 0.580 4.698 4.120 -0.004 0.000 0.307 53 V C -0.176 175.683 176.094 -0.393 0.000 1.051 53 V CA -0.836 61.153 62.300 -0.518 0.000 0.893 53 V CB 2.052 33.486 31.823 -0.650 0.000 0.999 53 V HN 0.885 nan 8.190 nan 0.000 0.426 54 R N 3.253 123.551 120.500 -0.336 0.000 2.255 54 R HA 0.746 5.084 4.340 -0.004 0.000 0.326 54 R C -0.868 175.311 176.300 -0.202 0.000 0.986 54 R CA -0.320 55.675 56.100 -0.175 0.000 0.847 54 R CB 1.482 31.747 30.300 -0.059 0.000 1.111 54 R HN 0.741 nan 8.270 nan 0.000 0.452 55 V N 0.939 120.801 119.914 -0.087 0.000 2.914 55 V HA 0.595 4.713 4.120 -0.004 0.000 0.314 55 V C -0.621 175.582 176.094 0.182 0.000 1.084 55 V CA -1.378 60.830 62.300 -0.155 0.000 0.963 55 V CB 1.476 33.177 31.823 -0.203 0.000 1.025 55 V HN 0.789 nan 8.190 nan 0.000 0.432 56 W N 1.504 122.636 121.300 -0.280 0.000 2.216 56 W HA 0.539 5.195 4.660 -0.007 0.000 0.326 56 W C 1.183 177.609 176.519 -0.155 0.000 1.319 56 W CA -0.372 56.739 57.345 -0.390 0.000 1.213 56 W CB 1.437 30.437 29.460 -0.766 0.000 1.171 56 W HN 0.939 nan 8.180 nan 0.000 0.557 57 G N 3.231 112.186 108.800 0.259 0.000 3.434 57 G HA2 0.227 4.184 3.960 -0.004 0.000 0.258 57 G HA3 0.227 4.184 3.960 -0.004 0.000 0.258 57 G C -0.782 174.639 174.900 0.869 0.000 1.128 57 G CA -0.194 45.225 45.100 0.533 0.000 0.792 57 G HN 0.404 nan 8.290 nan 0.000 0.539 58 F N -1.829 118.626 119.950 0.841 0.000 2.626 58 F HA 0.748 5.271 4.527 -0.006 0.000 0.311 58 F C -1.067 175.040 175.800 0.511 0.000 1.088 58 F CA -2.309 56.128 58.000 0.728 0.000 0.949 58 F CB 1.793 41.053 39.000 0.434 0.000 1.322 58 F HN -0.153 nan 8.300 nan 0.000 0.461 59 N N 1.632 120.612 118.700 0.466 0.000 3.151 59 N HA 0.111 4.849 4.740 -0.004 0.000 0.219 59 N C -2.300 173.333 175.510 0.205 0.000 1.434 59 N CA -0.213 52.919 53.050 0.136 0.000 0.767 59 N CB 0.741 38.828 38.487 -0.667 0.000 1.564 59 N HN 0.760 nan 8.380 nan 0.000 0.612 60 D N 1.316 121.865 120.400 0.249 0.000 2.177 60 D HA 0.440 5.078 4.640 -0.004 0.000 0.247 60 D C 0.398 176.746 176.300 0.081 0.000 1.063 60 D CA -0.146 53.931 54.000 0.128 0.000 0.867 60 D CB 2.548 43.381 40.800 0.055 0.000 1.168 60 D HN 0.281 nan 8.370 nan 0.000 0.445 61 V N -0.082 119.858 119.914 0.043 0.000 3.078 61 V HA 0.486 4.604 4.120 -0.004 0.000 0.311 61 V C 0.015 176.053 176.094 -0.094 0.000 1.138 61 V CA -0.813 61.469 62.300 -0.030 0.000 1.007 61 V CB 2.087 33.877 31.823 -0.057 0.000 1.045 61 V HN 0.389 nan 8.190 nan 0.000 0.432 62 N N 0.426 119.054 118.700 -0.119 0.000 2.294 62 N HA 0.181 4.919 4.740 -0.004 0.000 0.186 62 N C 0.241 175.658 175.510 -0.156 0.000 1.107 62 N CA 0.712 53.676 53.050 -0.143 0.000 0.884 62 N CB 0.646 39.054 38.487 -0.132 0.000 1.030 62 N HN 1.010 nan 8.380 nan 0.000 0.482 63 T N -2.079 112.373 114.554 -0.170 0.000 2.876 63 T HA 0.306 4.654 4.350 -0.004 0.000 0.289 63 T C -0.694 173.827 174.700 -0.297 0.000 1.014 63 T CA -0.907 61.075 62.100 -0.196 0.000 0.986 63 T CB 2.022 70.804 68.868 -0.143 0.000 1.021 63 T HN -0.134 nan 8.240 nan 0.000 0.458 64 Q N 2.901 122.463 119.800 -0.397 0.000 2.364 64 Q HA 0.282 4.620 4.340 -0.004 0.000 0.267 64 Q C -1.753 174.018 176.000 -0.381 0.000 0.999 64 Q CA -1.342 54.081 55.803 -0.634 0.000 0.886 64 Q CB 0.628 28.978 28.738 -0.646 0.000 1.243 64 Q HN 0.581 nan 8.270 nan 0.000 0.415 65 P HA 0.062 nan 4.420 nan 0.000 0.279 65 P C -0.700 176.551 177.300 -0.081 0.000 1.282 65 P CA -0.410 62.599 63.100 -0.151 0.000 0.788 65 P CB 0.552 32.215 31.700 -0.062 0.000 1.139 66 S N 0.874 116.557 115.700 -0.028 0.000 2.558 66 S HA 0.083 4.551 4.470 -0.004 0.000 0.287 66 S C -2.069 172.551 174.600 0.033 0.000 1.321 66 S CA -0.318 57.881 58.200 -0.001 0.000 1.048 66 S CB -1.262 61.945 63.200 0.012 0.000 0.844 66 S HN 0.381 nan 8.310 nan 0.000 0.512 67 P HA 0.152 nan 4.420 nan 0.000 0.261 67 P C 1.002 178.351 177.300 0.082 0.000 1.183 67 P CA 1.155 64.298 63.100 0.072 0.000 0.761 67 P CB 0.064 31.796 31.700 0.053 0.000 0.785 68 G N 1.530 110.397 108.800 0.113 0.000 2.232 68 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.226 68 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.226 68 G C 0.107 175.082 174.900 0.126 0.000 0.996 68 G CA -0.483 44.679 45.100 0.103 0.000 0.626 68 G HN 0.518 nan 8.290 nan 0.000 0.509 69 Q N 0.826 120.713 119.800 0.145 0.000 2.352 69 Q HA 0.417 4.755 4.340 -0.004 0.000 0.260 69 Q C 0.742 176.888 176.000 0.244 0.000 0.976 69 Q CA -0.166 55.731 55.803 0.155 0.000 0.881 69 Q CB 1.106 29.916 28.738 0.120 0.000 1.235 69 Q HN 0.379 nan 8.270 nan 0.000 0.419 70 I N 3.217 123.895 120.570 0.180 0.000 2.529 70 I HA 0.233 4.401 4.170 -0.004 0.000 0.284 70 I C 0.105 176.356 176.117 0.224 0.000 1.082 70 I CA -0.048 61.356 61.300 0.173 0.000 1.406 70 I CB -0.022 38.027 38.000 0.082 0.000 1.405 70 I HN 0.570 nan 8.210 nan 0.000 0.548 71 W N 6.264 127.593 121.300 0.049 0.000 3.425 71 W HA 0.348 5.006 4.660 -0.004 0.000 0.318 71 W C -1.661 175.037 176.519 0.298 0.000 1.201 71 W CA -0.859 56.508 57.345 0.037 0.000 1.212 71 W CB 0.473 29.964 29.460 0.051 0.000 1.355 71 W HN 0.229 nan 8.180 nan 0.000 0.515 72 F N 1.434 121.516 119.950 0.219 0.000 2.622 72 F HA 0.234 4.760 4.527 -0.001 0.000 0.288 72 F C 0.847 176.756 175.800 0.181 0.000 1.120 72 F CA 0.282 58.372 58.000 0.149 0.000 1.423 72 F CB 0.124 39.332 39.000 0.348 0.000 1.127 72 F HN 0.414 nan 8.300 nan 0.000 0.588 73 Q N 0.351 120.432 119.800 0.468 0.000 2.320 73 Q HA 0.282 4.620 4.340 -0.004 0.000 0.272 73 Q C -1.285 174.964 176.000 0.416 0.000 1.023 73 Q CA -0.726 55.306 55.803 0.381 0.000 0.855 73 Q CB 2.521 31.284 28.738 0.041 0.000 1.367 73 Q HN 0.063 nan 8.270 nan 0.000 0.406 74 K N 4.764 125.412 120.400 0.414 0.000 2.265 74 K HA 0.457 4.775 4.320 -0.004 0.000 0.267 74 K C -1.380 175.247 176.600 0.045 0.000 0.994 74 K CA -0.473 55.888 56.287 0.124 0.000 0.860 74 K CB 0.786 33.272 32.500 -0.022 0.000 1.099 74 K HN 0.618 nan 8.250 nan 0.000 0.448 75 L N 3.221 124.397 121.223 -0.079 0.000 2.272 75 L HA 0.364 4.702 4.340 -0.004 0.000 0.289 75 L C -0.199 176.526 176.870 -0.241 0.000 1.032 75 L CA -0.451 54.288 54.840 -0.167 0.000 0.810 75 L CB 1.619 43.476 42.059 -0.338 0.000 1.205 75 L HN 0.640 nan 8.230 nan 0.000 0.422 76 S N 1.619 117.195 115.700 -0.207 0.000 2.541 76 S HA 0.613 5.080 4.470 -0.004 0.000 0.271 76 S C 0.587 175.088 174.600 -0.164 0.000 1.133 76 S CA 0.060 58.142 58.200 -0.197 0.000 0.876 76 S CB 1.931 65.087 63.200 -0.073 0.000 1.105 76 S HN 0.636 nan 8.310 nan 0.000 0.470 77 A N 1.926 124.653 122.820 -0.155 0.000 2.067 77 A HA 0.075 4.393 4.320 -0.004 0.000 0.219 77 A C 1.664 179.290 177.584 0.070 0.000 1.158 77 A CA 1.897 53.929 52.037 -0.009 0.000 0.661 77 A CB -0.943 18.044 19.000 -0.022 0.000 0.801 77 A HN 1.287 nan 8.150 nan 0.000 0.452 78 T N -3.882 110.695 114.554 0.037 0.000 3.214 78 T HA 0.493 4.841 4.350 -0.004 0.000 0.264 78 T C 0.452 175.189 174.700 0.063 0.000 1.012 78 T CA 0.419 62.548 62.100 0.049 0.000 0.901 78 T CB -0.145 68.737 68.868 0.024 0.000 1.070 78 T HN 1.683 nan 8.240 nan 0.000 0.561 79 G N 0.370 109.226 108.800 0.093 0.000 3.088 79 G HA2 0.242 4.199 3.960 -0.004 0.000 0.620 79 G HA3 0.242 4.199 3.960 -0.004 0.000 0.620 79 G C -0.727 174.239 174.900 0.110 0.000 1.375 79 G CA -0.867 44.296 45.100 0.106 0.000 1.016 79 G HN 0.360 nan 8.290 nan 0.000 0.590 80 S N 0.340 116.133 115.700 0.155 0.000 2.654 80 S HA 0.909 5.376 4.470 -0.004 0.000 0.283 80 S C 0.286 174.991 174.600 0.175 0.000 1.180 80 S CA -0.391 57.907 58.200 0.164 0.000 1.021 80 S CB 1.784 65.123 63.200 0.232 0.000 1.018 80 S HN 0.861 nan 8.310 nan 0.000 0.532 81 T N 1.838 116.524 114.554 0.219 0.000 2.861 81 T HA 0.513 4.861 4.350 -0.004 0.000 0.287 81 T C -0.565 174.330 174.700 0.324 0.000 1.003 81 T CA -0.384 61.876 62.100 0.267 0.000 0.977 81 T CB 0.676 69.752 68.868 0.347 0.000 0.996 81 T HN 0.401 nan 8.240 nan 0.000 0.448 82 I N 3.463 124.175 120.570 0.237 0.000 2.321 82 I HA 0.312 4.480 4.170 -0.004 0.000 0.291 82 I C 0.122 176.274 176.117 0.059 0.000 0.998 82 I CA -0.795 60.636 61.300 0.218 0.000 1.227 82 I CB 1.077 39.217 38.000 0.234 0.000 1.368 82 I HN 0.434 nan 8.210 nan 0.000 0.466 83 N N 4.487 123.106 118.700 -0.134 0.000 2.415 83 N HA 0.107 4.845 4.740 -0.004 0.000 0.246 83 N C 0.618 176.001 175.510 -0.212 0.000 1.078 83 N CA -0.215 52.590 53.050 -0.409 0.000 0.942 83 N CB 0.819 38.542 38.487 -1.274 0.000 1.140 83 N HN 0.658 nan 8.380 nan 0.000 0.501 84 T N -0.150 114.326 114.554 -0.130 0.000 3.186 84 T HA 0.343 4.691 4.350 -0.004 0.000 0.257 84 T C 0.930 175.590 174.700 -0.067 0.000 1.029 84 T CA -0.508 61.539 62.100 -0.088 0.000 0.916 84 T CB -0.148 68.684 68.868 -0.059 0.000 1.041 84 T HN 0.291 nan 8.240 nan 0.000 0.562 85 G N 0.432 109.179 108.800 -0.088 0.000 2.535 85 G HA2 0.540 4.498 3.960 -0.004 0.000 0.282 85 G HA3 0.540 4.498 3.960 -0.004 0.000 0.282 85 G C 1.203 176.094 174.900 -0.015 0.000 1.350 85 G CA -0.382 44.694 45.100 -0.039 0.000 1.039 85 G HN 0.328 nan 8.290 nan 0.000 0.509 86 A N -0.541 122.289 122.820 0.016 0.000 2.067 86 A HA 0.011 4.329 4.320 -0.004 0.000 0.219 86 A C 1.609 179.227 177.584 0.056 0.000 1.158 86 A CA 2.035 54.096 52.037 0.040 0.000 0.661 86 A CB -0.268 18.753 19.000 0.035 0.000 0.801 86 A HN 0.566 nan 8.150 nan 0.000 0.452 87 D N -1.570 118.854 120.400 0.041 0.000 2.358 87 D HA 0.347 4.985 4.640 -0.004 0.000 0.224 87 D C 0.802 177.109 176.300 0.012 0.000 1.123 87 D CA 0.667 54.708 54.000 0.070 0.000 0.833 87 D CB -0.214 40.657 40.800 0.118 0.000 0.946 87 D HN 0.275 nan 8.370 nan 0.000 0.505 88 G N -0.096 108.704 108.800 0.000 0.000 3.377 88 G HA2 0.264 4.222 3.960 -0.004 0.000 0.182 88 G HA3 0.264 4.222 3.960 -0.004 0.000 0.182 88 G C 0.644 175.603 174.900 0.099 0.000 1.166 88 G CA -0.648 44.469 45.100 0.027 0.000 0.771 88 G HN 0.135 nan 8.290 nan 0.000 0.701 89 L N 0.855 121.994 121.223 -0.139 0.000 2.456 89 L HA -0.038 4.300 4.340 -0.004 0.000 0.224 89 L C 2.927 179.748 176.870 -0.082 0.000 1.148 89 L CA 0.679 55.324 54.840 -0.325 0.000 0.825 89 L CB -0.184 41.701 42.059 -0.291 0.000 0.937 89 L HN 0.469 nan 8.230 nan 0.000 0.450 90 Q N -0.560 119.246 119.800 0.009 0.000 2.291 90 Q HA -0.192 4.145 4.340 -0.004 0.000 0.206 90 Q C 2.254 178.337 176.000 0.140 0.000 0.976 90 Q CA 1.919 57.770 55.803 0.080 0.000 0.875 90 Q CB -0.216 28.570 28.738 0.080 0.000 0.927 90 Q HN 0.680 nan 8.270 nan 0.000 0.450 91 T N -0.600 114.063 114.554 0.181 0.000 2.777 91 T HA -0.146 4.202 4.350 -0.004 0.000 0.266 91 T C 1.759 176.571 174.700 0.188 0.000 1.040 91 T CA 0.826 63.068 62.100 0.237 0.000 1.141 91 T CB -0.273 68.794 68.868 0.330 0.000 0.868 91 T HN 0.153 nan 8.240 nan 0.000 0.444 92 L N 1.766 123.069 121.223 0.133 0.000 2.201 92 L HA 0.046 4.383 4.340 -0.004 0.000 0.212 92 L C 1.772 178.658 176.870 0.027 0.000 1.105 92 L CA 1.646 56.520 54.840 0.057 0.000 0.775 92 L CB -0.831 41.221 42.059 -0.012 0.000 0.913 92 L HN 0.125 nan 8.230 nan 0.000 0.440 93 D N -1.484 118.989 120.400 0.122 0.000 2.144 93 D HA -0.259 4.379 4.640 -0.004 0.000 0.199 93 D C 1.931 178.233 176.300 0.003 0.000 0.984 93 D CA 1.384 55.470 54.000 0.144 0.000 0.834 93 D CB -0.255 40.649 40.800 0.173 0.000 0.955 93 D HN 0.440 nan 8.370 nan 0.000 0.465 94 Y N 1.356 121.604 120.300 -0.086 0.000 2.242 94 Y HA -0.190 4.357 4.550 -0.004 0.000 0.291 94 Y C 2.234 178.005 175.900 -0.214 0.000 1.137 94 Y CA 0.878 58.853 58.100 -0.209 0.000 1.181 94 Y CB -0.201 38.041 38.460 -0.365 0.000 0.989 94 Y HN -0.214 nan 8.280 nan 0.000 0.527 95 V N -1.081 118.719 119.914 -0.190 0.000 2.332 95 V HA -0.332 3.786 4.120 -0.004 0.000 0.248 95 V C 2.275 178.237 176.094 -0.221 0.000 1.055 95 V CA 1.865 64.003 62.300 -0.270 0.000 1.038 95 V CB -0.905 30.799 31.823 -0.200 0.000 0.651 95 V HN 0.308 nan 8.190 nan 0.000 0.450 96 V N -0.304 119.440 119.914 -0.284 0.000 2.427 96 V HA -0.312 3.805 4.120 -0.004 0.000 0.248 96 V C 2.401 178.348 176.094 -0.244 0.000 1.051 96 V CA 2.228 64.341 62.300 -0.312 0.000 1.048 96 V CB -0.687 30.810 31.823 -0.544 0.000 0.666 96 V HN 0.637 nan 8.190 nan 0.000 0.456 97 Q N -0.105 119.514 119.800 -0.302 0.000 2.061 97 Q HA -0.249 4.088 4.340 -0.004 0.000 0.204 97 Q C 2.474 178.261 176.000 -0.355 0.000 0.984 97 Q CA 2.248 57.851 55.803 -0.333 0.000 0.846 97 Q CB -0.241 28.235 28.738 -0.436 0.000 0.902 97 Q HN 0.582 nan 8.270 nan 0.000 0.421 98 S N -0.649 114.773 115.700 -0.463 0.000 2.383 98 S HA -0.084 4.383 4.470 -0.004 0.000 0.227 98 S C 1.896 176.595 174.600 0.165 0.000 1.026 98 S CA 1.023 59.122 58.200 -0.168 0.000 0.981 98 S CB -0.295 62.732 63.200 -0.288 0.000 0.818 98 S HN 0.542 nan 8.310 nan 0.000 0.472 99 A N 1.191 124.084 122.820 0.121 0.000 1.902 99 A HA -0.100 4.217 4.320 -0.004 0.000 0.217 99 A C 1.952 179.484 177.584 -0.086 0.000 1.181 99 A CA 1.672 53.696 52.037 -0.021 0.000 0.623 99 A CB -0.737 18.189 19.000 -0.124 0.000 0.818 99 A HN 0.694 nan 8.150 nan 0.000 0.443 100 E N -0.794 119.341 120.200 -0.109 0.000 2.085 100 E HA -0.267 4.081 4.350 -0.004 0.000 0.194 100 E C 2.255 178.782 176.600 -0.121 0.000 0.994 100 E CA 1.399 57.730 56.400 -0.116 0.000 0.801 100 E CB -0.170 29.462 29.700 -0.114 0.000 0.743 100 E HN 0.825 nan 8.360 nan 0.000 0.453 101 Q N 0.172 119.886 119.800 -0.142 0.000 2.123 101 Q HA -0.160 4.177 4.340 -0.004 0.000 0.199 101 Q C 1.052 176.885 176.000 -0.278 0.000 0.966 101 Q CA 1.321 56.990 55.803 -0.222 0.000 0.845 101 Q CB 0.069 28.627 28.738 -0.300 0.000 0.907 101 Q HN 0.431 nan 8.270 nan 0.000 0.439 102 H N 0.314 119.326 119.070 -0.096 0.000 2.539 102 H HA 0.194 4.748 4.556 -0.003 0.000 0.269 102 H C -0.369 174.874 175.328 -0.142 0.000 0.980 102 H CA 0.276 56.261 56.048 -0.105 0.000 1.152 102 H CB 0.466 30.167 29.762 -0.101 0.000 1.407 102 H HN 0.284 nan 8.280 nan 0.000 0.564 103 N N 0.595 119.252 118.700 -0.071 0.000 2.758 103 N HA -0.175 4.563 4.740 -0.004 0.000 0.248 103 N C -0.976 174.444 175.510 -0.150 0.000 1.076 103 N CA 0.518 53.506 53.050 -0.103 0.000 0.696 103 N CB -1.478 36.961 38.487 -0.080 0.000 0.979 103 N HN 0.370 nan 8.380 nan 0.000 0.550 104 L N -0.157 120.943 121.223 -0.206 0.000 2.322 104 L HA 0.499 4.837 4.340 -0.004 0.000 0.269 104 L C 0.568 177.259 176.870 -0.298 0.000 1.012 104 L CA -0.763 53.884 54.840 -0.322 0.000 0.815 104 L CB 1.303 43.026 42.059 -0.560 0.000 1.295 104 L HN -0.182 nan 8.230 nan 0.000 0.438 105 K N 2.597 122.809 120.400 -0.315 0.000 2.208 105 K HA 0.694 5.012 4.320 -0.004 0.000 0.247 105 K C -1.044 175.368 176.600 -0.315 0.000 0.953 105 K CA -0.564 55.575 56.287 -0.247 0.000 0.837 105 K CB 2.328 34.759 32.500 -0.115 0.000 1.131 105 K HN 0.409 nan 8.250 nan 0.000 0.431 106 L N 2.662 123.725 121.223 -0.266 0.000 2.365 106 L HA 0.550 4.888 4.340 -0.004 0.000 0.273 106 L C -0.108 176.630 176.870 -0.219 0.000 1.000 106 L CA -0.873 53.800 54.840 -0.279 0.000 0.819 106 L CB 1.545 43.444 42.059 -0.268 0.000 1.284 106 L HN 0.386 nan 8.230 nan 0.000 0.418 107 I N 4.112 124.569 120.570 -0.189 0.000 2.331 107 I HA 0.384 4.552 4.170 -0.004 0.000 0.292 107 I C -0.436 175.678 176.117 -0.005 0.000 0.998 107 I CA -0.254 61.006 61.300 -0.067 0.000 1.267 107 I CB 1.392 39.376 38.000 -0.027 0.000 1.386 107 I HN 0.427 nan 8.210 nan 0.000 0.476 108 I N 8.623 129.203 120.570 0.017 0.000 2.476 108 I HA 0.312 4.480 4.170 -0.004 0.000 0.281 108 I C -2.444 173.692 176.117 0.031 0.000 1.040 108 I CA -1.863 59.496 61.300 0.099 0.000 1.094 108 I CB 1.923 40.019 38.000 0.161 0.000 1.219 108 I HN 0.259 nan 8.210 nan 0.000 0.450 109 P HA 0.249 nan 4.420 nan 0.000 0.282 109 P C -0.160 177.325 177.300 0.309 0.000 1.249 109 P CA -0.246 62.936 63.100 0.137 0.000 0.806 109 P CB 1.038 32.919 31.700 0.301 0.000 0.984 110 F N 0.690 120.999 119.950 0.598 0.000 2.698 110 F HA 0.222 4.747 4.527 -0.004 0.000 0.295 110 F C 1.216 177.443 175.800 0.712 0.000 1.124 110 F CA 0.253 58.665 58.000 0.686 0.000 1.426 110 F CB 0.265 39.574 39.000 0.515 0.000 1.120 110 F HN 0.066 nan 8.300 nan 0.000 0.583 111 V N -0.434 119.770 119.914 0.484 0.000 3.178 111 V HA 0.427 4.545 4.120 -0.004 0.000 0.302 111 V C -1.505 174.086 176.094 -0.839 0.000 1.262 111 V CA -0.915 61.284 62.300 -0.168 0.000 1.030 111 V CB 2.266 34.129 31.823 0.066 0.000 1.074 111 V HN -0.025 nan 8.190 nan 0.000 0.438 112 N N 2.749 120.698 118.700 -1.252 0.000 2.430 112 N HA 0.333 5.071 4.740 -0.004 0.000 0.292 112 N C 0.528 175.657 175.510 -0.634 0.000 1.051 112 N CA 0.108 52.621 53.050 -0.896 0.000 0.917 112 N CB 1.638 39.681 38.487 -0.741 0.000 1.164 112 N HN 0.804 nan 8.380 nan 0.000 0.484 113 N N 2.161 120.498 118.700 -0.605 0.000 2.188 113 N HA -0.035 4.702 4.740 -0.004 0.000 0.184 113 N C -0.293 174.741 175.510 -0.793 0.000 1.018 113 N CA 1.223 53.774 53.050 -0.832 0.000 0.858 113 N CB 0.150 38.007 38.487 -1.049 0.000 0.989 113 N HN 0.504 nan 8.380 nan 0.000 0.426 114 W N -0.179 121.021 121.300 -0.167 0.000 2.298 114 W HA 0.274 4.933 4.660 -0.001 0.000 0.358 114 W C 1.657 178.119 176.519 -0.095 0.000 1.241 114 W CA -0.753 56.533 57.345 -0.098 0.000 1.385 114 W CB 0.507 29.953 29.460 -0.024 0.000 1.225 114 W HN -0.098 nan 8.180 nan 0.000 0.654 115 S N -0.937 114.889 115.700 0.210 0.000 2.603 115 S HA -0.030 4.438 4.470 -0.004 0.000 0.220 115 S C -0.028 174.622 174.600 0.083 0.000 0.967 115 S CA -0.098 58.153 58.200 0.084 0.000 0.920 115 S CB -0.585 62.648 63.200 0.056 0.000 0.773 115 S HN 0.367 nan 8.310 nan 0.000 0.529 116 D N 2.083 122.578 120.400 0.158 0.000 2.417 116 D HA 0.059 4.696 4.640 -0.004 0.000 0.250 116 D C -0.260 176.196 176.300 0.260 0.000 1.166 116 D CA 0.207 54.281 54.000 0.123 0.000 0.881 116 D CB 0.017 40.973 40.800 0.260 0.000 1.164 116 D HN 0.376 nan 8.370 nan 0.000 0.467 117 Y N 1.003 121.462 120.300 0.265 0.000 3.589 117 Y HA -0.274 4.276 4.550 0.001 0.000 0.218 117 Y C 1.595 177.627 175.900 0.219 0.000 1.234 117 Y CA 0.747 59.015 58.100 0.279 0.000 1.576 117 Y CB -1.848 36.911 38.460 0.497 0.000 1.487 117 Y HN 0.817 nan 8.280 nan 0.000 0.616 118 G N -1.905 106.979 108.800 0.140 0.000 4.890 118 G HA2 0.121 4.079 3.960 -0.004 0.000 0.221 118 G HA3 0.121 4.079 3.960 -0.004 0.000 0.221 118 G C 1.550 176.456 174.900 0.010 0.000 1.472 118 G CA 1.077 46.215 45.100 0.063 0.000 0.962 118 G HN 2.121 nan 8.290 nan 0.000 0.671 119 G N -0.358 108.421 108.800 -0.036 0.000 2.698 119 G HA2 -0.037 3.920 3.960 -0.004 0.000 0.233 119 G HA3 -0.037 3.920 3.960 -0.004 0.000 0.233 119 G C 0.948 175.745 174.900 -0.172 0.000 1.352 119 G CA 0.423 45.403 45.100 -0.199 0.000 0.879 119 G HN 1.423 nan 8.290 nan 0.000 0.567 120 I N 0.767 121.045 120.570 -0.487 0.000 2.194 120 I HA -0.248 3.920 4.170 -0.004 0.000 0.246 120 I C 2.710 178.664 176.117 -0.272 0.000 1.093 120 I CA 2.017 62.863 61.300 -0.757 0.000 1.355 120 I CB -0.287 37.052 38.000 -1.102 0.000 1.046 120 I HN 0.689 nan 8.210 nan 0.000 0.413 121 N N 1.158 119.752 118.700 -0.176 0.000 2.149 121 N HA -0.201 4.536 4.740 -0.004 0.000 0.188 121 N C 1.887 177.384 175.510 -0.021 0.000 1.019 121 N CA 1.513 54.521 53.050 -0.070 0.000 0.857 121 N CB 0.105 38.562 38.487 -0.050 0.000 0.997 121 N HN 0.372 nan 8.380 nan 0.000 0.426 122 A N -0.001 122.811 122.820 -0.013 0.000 1.930 122 A HA -0.115 4.203 4.320 -0.004 0.000 0.217 122 A C 1.763 179.318 177.584 -0.048 0.000 1.175 122 A CA 0.857 52.864 52.037 -0.051 0.000 0.627 122 A CB -0.833 18.121 19.000 -0.075 0.000 0.815 122 A HN 0.425 nan 8.150 nan 0.000 0.443 123 Y N -0.318 120.001 120.300 0.032 0.000 2.181 123 Y HA -0.159 4.388 4.550 -0.005 0.000 0.288 123 Y C 2.592 178.592 175.900 0.166 0.000 1.146 123 Y CA 1.493 59.732 58.100 0.232 0.000 1.164 123 Y CB -0.527 38.256 38.460 0.538 0.000 0.982 123 Y HN 0.097 nan 8.280 nan 0.000 0.515 124 V N 0.469 120.534 119.914 0.252 0.000 2.407 124 V HA -0.305 3.813 4.120 -0.004 0.000 0.248 124 V C 1.891 178.011 176.094 0.042 0.000 1.055 124 V CA 1.943 64.335 62.300 0.153 0.000 1.049 124 V CB -0.583 31.286 31.823 0.077 0.000 0.662 124 V HN 0.469 nan 8.190 nan 0.000 0.455 125 N N 0.499 119.185 118.700 -0.023 0.000 2.166 125 N HA -0.112 4.626 4.740 -0.004 0.000 0.186 125 N C 1.772 177.186 175.510 -0.161 0.000 1.019 125 N CA 1.703 54.706 53.050 -0.079 0.000 0.856 125 N CB -0.352 38.078 38.487 -0.094 0.000 0.993 125 N HN 0.526 nan 8.380 nan 0.000 0.426 126 A N -0.652 121.974 122.820 -0.324 0.000 1.943 126 A HA 0.127 4.444 4.320 -0.004 0.000 0.213 126 A C 0.995 178.237 177.584 -0.570 0.000 1.181 126 A CA 0.675 52.338 52.037 -0.623 0.000 0.653 126 A CB -0.147 18.094 19.000 -1.265 0.000 0.833 126 A HN 0.187 nan 8.150 nan 0.000 0.451 127 F N -0.736 119.259 119.950 0.076 0.000 2.688 127 F HA 0.469 4.994 4.527 -0.003 0.000 0.310 127 F C 1.400 177.236 175.800 0.060 0.000 1.098 127 F CA -0.153 57.892 58.000 0.074 0.000 1.228 127 F CB -0.156 38.911 39.000 0.112 0.000 1.042 127 F HN 0.426 nan 8.300 nan 0.000 0.557 128 G N 0.369 109.259 108.800 0.151 0.000 2.693 128 G HA2 0.297 4.255 3.960 -0.004 0.000 0.226 128 G HA3 0.297 4.255 3.960 -0.004 0.000 0.226 128 G C 0.498 175.466 174.900 0.114 0.000 1.354 128 G CA -0.372 44.793 45.100 0.108 0.000 0.873 128 G HN 1.258 nan 8.290 nan 0.000 0.562 129 G N -0.597 108.250 108.800 0.078 0.000 2.569 129 G HA2 0.323 4.281 3.960 -0.004 0.000 0.259 129 G HA3 0.323 4.281 3.960 -0.004 0.000 0.259 129 G C 0.028 174.967 174.900 0.064 0.000 1.263 129 G CA 1.205 46.346 45.100 0.069 0.000 0.928 129 G HN 3.028 nan 8.290 nan 0.000 0.572 130 N N -2.158 116.581 118.700 0.065 0.000 3.316 130 N HA 0.754 5.491 4.740 -0.004 0.000 0.300 130 N C 1.132 176.668 175.510 0.043 0.000 1.567 130 N CA 0.842 53.920 53.050 0.047 0.000 0.821 130 N CB 0.683 39.190 38.487 0.033 0.000 1.748 130 N HN 1.659 nan 8.380 nan 0.000 0.603 131 A N -1.047 121.772 122.820 -0.002 0.000 2.067 131 A HA -0.047 4.271 4.320 -0.004 0.000 0.219 131 A C 1.637 179.210 177.584 -0.020 0.000 1.158 131 A CA 2.319 54.316 52.037 -0.068 0.000 0.661 131 A CB -1.396 17.541 19.000 -0.105 0.000 0.801 131 A HN 0.868 nan 8.150 nan 0.000 0.452 132 T N -3.879 110.706 114.554 0.052 0.000 3.040 132 T HA -0.046 4.301 4.350 -0.004 0.000 0.252 132 T C 1.711 176.506 174.700 0.159 0.000 1.064 132 T CA 1.421 63.598 62.100 0.129 0.000 1.110 132 T CB -0.760 68.158 68.868 0.084 0.000 0.921 132 T HN 0.511 nan 8.240 nan 0.000 0.480 133 T N -2.568 112.044 114.554 0.098 0.000 3.113 133 T HA -0.006 4.341 4.350 -0.004 0.000 0.256 133 T C 1.470 176.200 174.700 0.049 0.000 1.131 133 T CA 0.073 62.218 62.100 0.075 0.000 1.074 133 T CB -0.859 68.038 68.868 0.048 0.000 0.944 133 T HN 0.562 nan 8.240 nan 0.000 0.516 134 W N 1.604 122.790 121.300 -0.190 0.000 2.321 134 W HA -0.211 4.449 4.660 -0.001 0.000 0.306 134 W C 1.335 177.593 176.519 -0.435 0.000 1.217 134 W CA 1.127 58.262 57.345 -0.350 0.000 1.257 134 W CB -0.534 28.580 29.460 -0.577 0.000 1.145 134 W HN 0.302 nan 8.180 nan 0.000 0.509 135 Y N -0.215 119.944 120.300 -0.234 0.000 2.315 135 Y HA -0.171 4.377 4.550 -0.004 0.000 0.288 135 Y C 2.460 178.171 175.900 -0.315 0.000 1.154 135 Y CA 2.071 59.877 58.100 -0.488 0.000 1.229 135 Y CB -0.939 37.313 38.460 -0.346 0.000 0.980 135 Y HN 0.057 nan 8.280 nan 0.000 0.540 136 T N -3.622 110.875 114.554 -0.095 0.000 3.200 136 T HA 0.121 4.469 4.350 -0.004 0.000 0.284 136 T C 0.084 174.713 174.700 -0.117 0.000 1.009 136 T CA -0.541 61.519 62.100 -0.067 0.000 0.907 136 T CB -0.433 68.434 68.868 -0.002 0.000 1.120 136 T HN 0.018 nan 8.240 nan 0.000 0.534 137 N N 1.906 120.483 118.700 -0.204 0.000 2.401 137 N HA 0.123 4.861 4.740 -0.004 0.000 0.255 137 N C 0.934 176.317 175.510 -0.212 0.000 1.110 137 N CA 0.141 53.090 53.050 -0.169 0.000 0.949 137 N CB 1.315 39.715 38.487 -0.145 0.000 1.110 137 N HN 0.138 nan 8.380 nan 0.000 0.490 138 T N 2.699 117.166 114.554 -0.144 0.000 2.746 138 T HA -0.124 4.223 4.350 -0.004 0.000 0.267 138 T C 1.755 176.325 174.700 -0.217 0.000 1.039 138 T CA 1.758 63.763 62.100 -0.157 0.000 1.142 138 T CB -0.122 68.683 68.868 -0.104 0.000 0.866 138 T HN 0.676 nan 8.240 nan 0.000 0.444 139 A N 1.341 124.020 122.820 -0.236 0.000 1.930 139 A HA 0.216 4.534 4.320 -0.004 0.000 0.217 139 A C 2.631 179.761 177.584 -0.758 0.000 1.175 139 A CA 1.723 53.509 52.037 -0.418 0.000 0.627 139 A CB -1.024 17.785 19.000 -0.318 0.000 0.815 139 A HN 0.506 nan 8.150 nan 0.000 0.443 140 A N -1.234 121.237 122.820 -0.581 0.000 1.898 140 A HA -0.142 4.176 4.320 -0.004 0.000 0.216 140 A C 2.114 179.509 177.584 -0.316 0.000 1.181 140 A CA 1.564 53.369 52.037 -0.387 0.000 0.620 140 A CB -0.412 18.509 19.000 -0.132 0.000 0.819 140 A HN 0.453 nan 8.150 nan 0.000 0.442 141 Q N -0.465 119.090 119.800 -0.409 0.000 2.167 141 Q HA -0.089 4.248 4.340 -0.004 0.000 0.202 141 Q C 2.141 178.073 176.000 -0.114 0.000 0.970 141 Q CA 1.828 57.465 55.803 -0.278 0.000 0.855 141 Q CB -0.956 27.619 28.738 -0.272 0.000 0.911 141 Q HN 0.656 nan 8.270 nan 0.000 0.438 142 T N 1.159 115.608 114.554 -0.175 0.000 2.746 142 T HA -0.183 4.165 4.350 -0.004 0.000 0.267 142 T C 1.826 176.489 174.700 -0.061 0.000 1.039 142 T CA 1.615 63.631 62.100 -0.139 0.000 1.142 142 T CB -0.038 68.736 68.868 -0.158 0.000 0.866 142 T HN 0.171 nan 8.240 nan 0.000 0.444 143 Q N 0.047 119.825 119.800 -0.037 0.000 2.083 143 Q HA -0.064 4.274 4.340 -0.004 0.000 0.198 143 Q C 1.909 178.123 176.000 0.356 0.000 0.969 143 Q CA 1.339 57.233 55.803 0.151 0.000 0.838 143 Q CB -0.611 28.238 28.738 0.185 0.000 0.900 143 Q HN 0.683 nan 8.270 nan 0.000 0.436 144 Y N 0.573 121.063 120.300 0.317 0.000 2.128 144 Y HA -0.218 4.330 4.550 -0.004 0.000 0.284 144 Y C 1.906 177.932 175.900 0.209 0.000 1.154 144 Y CA 2.063 60.377 58.100 0.357 0.000 1.149 144 Y CB -0.063 38.490 38.460 0.156 0.000 0.976 144 Y HN 0.044 nan 8.280 nan 0.000 0.505 145 R N 0.154 120.635 120.500 -0.032 0.000 2.115 145 R HA -0.129 4.208 4.340 -0.004 0.000 0.230 145 R C 2.387 178.636 176.300 -0.085 0.000 1.111 145 R CA 1.350 57.326 56.100 -0.207 0.000 0.976 145 R CB -0.229 29.829 30.300 -0.403 0.000 0.870 145 R HN 0.322 nan 8.270 nan 0.000 0.445 146 K N -0.049 120.346 120.400 -0.010 0.000 2.097 146 K HA -0.199 4.119 4.320 -0.004 0.000 0.205 146 K C 1.842 178.459 176.600 0.030 0.000 1.050 146 K CA 1.259 57.560 56.287 0.024 0.000 0.938 146 K CB -0.094 32.447 32.500 0.068 0.000 0.718 146 K HN 0.100 nan 8.250 nan 0.000 0.442 147 Y N 0.878 121.169 120.300 -0.016 0.000 2.220 147 Y HA -0.169 4.379 4.550 -0.003 0.000 0.291 147 Y C 1.830 177.620 175.900 -0.182 0.000 1.129 147 Y CA 0.985 59.083 58.100 -0.004 0.000 1.161 147 Y CB -0.221 38.344 38.460 0.175 0.000 0.997 147 Y HN -0.191 nan 8.280 nan 0.000 0.522 148 V N 0.886 120.502 119.914 -0.497 0.000 2.252 148 V HA -0.376 3.742 4.120 -0.004 0.000 0.249 148 V C 2.528 178.191 176.094 -0.718 0.000 1.056 148 V CA 2.432 64.160 62.300 -0.955 0.000 1.022 148 V CB -0.825 30.382 31.823 -1.026 0.000 0.641 148 V HN 0.451 nan 8.190 nan 0.000 0.445 149 Q N 0.011 119.573 119.800 -0.397 0.000 2.135 149 Q HA -0.217 4.121 4.340 -0.004 0.000 0.204 149 Q C 2.248 178.036 176.000 -0.352 0.000 0.981 149 Q CA 2.264 57.862 55.803 -0.342 0.000 0.856 149 Q CB -0.349 28.307 28.738 -0.136 0.000 0.902 149 Q HN 0.631 nan 8.270 nan 0.000 0.425 150 A N -0.218 122.400 122.820 -0.335 0.000 1.972 150 A HA -0.092 4.225 4.320 -0.004 0.000 0.219 150 A C 2.272 179.611 177.584 -0.408 0.000 1.169 150 A CA 1.509 53.358 52.037 -0.313 0.000 0.635 150 A CB -0.387 18.469 19.000 -0.239 0.000 0.810 150 A HN 0.262 nan 8.150 nan 0.000 0.446 151 V N -0.858 118.738 119.914 -0.529 0.000 2.379 151 V HA -0.139 3.979 4.120 -0.004 0.000 0.243 151 V C 2.532 178.374 176.094 -0.419 0.000 1.035 151 V CA 1.585 63.646 62.300 -0.398 0.000 1.035 151 V CB -0.520 31.172 31.823 -0.219 0.000 0.673 151 V HN 0.333 nan 8.190 nan 0.000 0.457 152 V N 1.334 120.879 119.914 -0.615 0.000 2.343 152 V HA -0.235 3.883 4.120 -0.004 0.000 0.247 152 V C 2.712 178.620 176.094 -0.310 0.000 1.051 152 V CA 2.372 64.240 62.300 -0.721 0.000 1.036 152 V CB -0.871 30.413 31.823 -0.899 0.000 0.654 152 V HN 0.758 nan 8.190 nan 0.000 0.451 153 S N 0.181 115.689 115.700 -0.319 0.000 2.447 153 S HA -0.173 4.295 4.470 -0.004 0.000 0.233 153 S C 1.966 176.435 174.600 -0.218 0.000 1.006 153 S CA 1.037 59.111 58.200 -0.210 0.000 0.957 153 S CB -0.459 62.622 63.200 -0.198 0.000 0.773 153 S HN 0.602 nan 8.310 nan 0.000 0.507 154 R N -0.263 119.996 120.500 -0.402 0.000 2.090 154 R HA 0.039 4.376 4.340 -0.004 0.000 0.228 154 R C 0.694 176.744 176.300 -0.416 0.000 1.110 154 R CA 1.411 57.164 56.100 -0.578 0.000 0.973 154 R CB -0.224 29.363 30.300 -1.188 0.000 0.869 154 R HN 0.591 nan 8.270 nan 0.000 0.440 155 Y N -1.670 118.743 120.300 0.188 0.000 2.641 155 Y HA 0.416 4.963 4.550 -0.004 0.000 0.248 155 Y C 1.461 177.588 175.900 0.379 0.000 1.170 155 Y CA -0.626 57.628 58.100 0.257 0.000 1.201 155 Y CB -0.006 38.625 38.460 0.285 0.000 1.232 155 Y HN -0.036 nan 8.280 nan 0.000 0.537 156 A N 0.685 123.758 122.820 0.422 0.000 2.032 156 A HA -0.238 4.080 4.320 -0.004 0.000 0.221 156 A C 1.356 179.178 177.584 0.397 0.000 1.165 156 A CA 2.204 54.513 52.037 0.453 0.000 0.645 156 A CB -0.527 18.592 19.000 0.199 0.000 0.807 156 A HN 0.504 nan 8.150 nan 0.000 0.453 157 N N -1.007 117.896 118.700 0.339 0.000 2.214 157 N HA 0.155 4.893 4.740 -0.004 0.000 0.214 157 N C 0.034 175.794 175.510 0.417 0.000 1.132 157 N CA 0.320 53.585 53.050 0.359 0.000 0.856 157 N CB 0.629 39.249 38.487 0.222 0.000 1.020 157 N HN 0.238 nan 8.380 nan 0.000 0.509 158 S N 0.146 116.112 115.700 0.442 0.000 2.545 158 S HA 0.107 4.575 4.470 -0.004 0.000 0.275 158 S C 1.375 176.194 174.600 0.365 0.000 1.299 158 S CA -0.514 57.864 58.200 0.296 0.000 1.048 158 S CB 0.521 63.850 63.200 0.215 0.000 0.938 158 S HN 0.405 nan 8.310 nan 0.000 0.496 159 T N 2.198 116.804 114.554 0.086 0.000 3.148 159 T HA 0.205 4.553 4.350 -0.004 0.000 0.253 159 T C 1.325 176.032 174.700 0.012 0.000 1.134 159 T CA 0.398 62.501 62.100 0.004 0.000 1.051 159 T CB -0.115 68.589 68.868 -0.273 0.000 0.959 159 T HN 0.613 nan 8.240 nan 0.000 0.525 160 A N 1.215 124.018 122.820 -0.027 0.000 2.251 160 A HA 0.393 4.710 4.320 -0.004 0.000 0.209 160 A C 0.818 178.285 177.584 -0.195 0.000 1.187 160 A CA -0.180 51.783 52.037 -0.123 0.000 0.823 160 A CB -0.255 18.655 19.000 -0.151 0.000 0.846 160 A HN 0.524 nan 8.150 nan 0.000 0.486 161 I N 0.318 120.727 120.570 -0.267 0.000 2.379 161 I HA 0.112 4.279 4.170 -0.004 0.000 0.290 161 I C 0.979 176.872 176.117 -0.374 0.000 1.063 161 I CA -0.321 60.643 61.300 -0.559 0.000 1.351 161 I CB -0.159 37.090 38.000 -1.251 0.000 1.410 161 I HN 0.323 nan 8.210 nan 0.000 0.505 162 F N 5.748 125.448 119.950 -0.417 0.000 2.098 162 F HA 0.219 4.745 4.527 -0.003 0.000 0.294 162 F C 1.001 176.663 175.800 -0.230 0.000 1.107 162 F CA 1.038 58.843 58.000 -0.324 0.000 1.234 162 F CB 0.467 39.223 39.000 -0.407 0.000 1.002 162 F HN 0.541 nan 8.300 nan 0.000 0.472 163 A N -1.877 120.944 122.820 0.001 0.000 2.605 163 A HA 0.423 4.741 4.320 -0.004 0.000 0.294 163 A C -1.836 175.628 177.584 -0.199 0.000 1.062 163 A CA -0.731 51.308 52.037 0.002 0.000 0.682 163 A CB -0.263 19.032 19.000 0.492 0.000 1.278 163 A HN 0.254 nan 8.150 nan 0.000 0.410 164 W N 0.652 122.001 121.300 0.082 0.000 2.251 164 W HA 0.579 5.236 4.660 -0.005 0.000 0.329 164 W C 0.656 177.155 176.519 -0.034 0.000 1.234 164 W CA 0.145 57.478 57.345 -0.020 0.000 1.228 164 W CB 0.969 30.532 29.460 0.172 0.000 1.135 164 W HN 0.800 nan 8.180 nan 0.000 0.576 165 E N 2.459 122.694 120.200 0.058 0.000 2.256 165 E HA 0.206 4.554 4.350 -0.004 0.000 0.268 165 E C 0.368 177.052 176.600 0.141 0.000 0.877 165 E CA -0.499 55.969 56.400 0.114 0.000 0.757 165 E CB 1.357 31.148 29.700 0.152 0.000 1.183 165 E HN 0.536 nan 8.360 nan 0.000 0.418 166 L N 2.493 123.911 121.223 0.324 0.000 2.046 166 L HA 0.155 4.493 4.340 -0.004 0.000 0.208 166 L C 1.175 178.425 176.870 0.633 0.000 1.077 166 L CA 1.320 56.489 54.840 0.550 0.000 0.747 166 L CB -0.381 41.900 42.059 0.370 0.000 0.896 166 L HN 0.616 nan 8.230 nan 0.000 0.432 167 G N -1.262 107.798 108.800 0.434 0.000 2.608 167 G HA2 0.219 4.177 3.960 -0.004 0.000 0.291 167 G HA3 0.219 4.177 3.960 -0.004 0.000 0.291 167 G C -1.794 173.220 174.900 0.192 0.000 1.425 167 G CA -0.619 44.656 45.100 0.292 0.000 0.787 167 G HN -0.046 nan 8.290 nan 0.000 0.484 168 N N 0.389 119.116 118.700 0.045 0.000 2.406 168 N HA 0.329 5.066 4.740 -0.004 0.000 0.251 168 N C 0.244 175.807 175.510 0.088 0.000 1.069 168 N CA 0.120 53.232 53.050 0.103 0.000 0.947 168 N CB 0.052 38.497 38.487 -0.070 0.000 1.111 168 N HN 0.646 nan 8.380 nan 0.000 0.497 169 E N 0.408 120.724 120.200 0.193 0.000 2.320 169 E HA -0.169 4.178 4.350 -0.004 0.000 0.234 169 E C -2.211 174.363 176.600 -0.043 0.000 1.183 169 E CA 0.024 56.513 56.400 0.148 0.000 0.713 169 E CB -1.331 28.608 29.700 0.399 0.000 1.226 169 E HN 0.612 nan 8.360 nan 0.000 0.382 170 P HA -0.021 nan 4.420 nan 0.000 0.264 170 P C -0.175 177.082 177.300 -0.072 0.000 1.193 170 P CA 0.872 63.926 63.100 -0.076 0.000 0.763 170 P CB 0.638 32.390 31.700 0.087 0.000 0.810 171 R N 1.826 122.242 120.500 -0.141 0.000 2.836 171 R HA 0.644 4.981 4.340 -0.004 0.000 0.269 171 R C -1.117 175.146 176.300 -0.062 0.000 1.010 171 R CA -0.730 55.310 56.100 -0.099 0.000 0.930 171 R CB 2.003 32.233 30.300 -0.116 0.000 1.218 171 R HN 0.450 nan 8.270 nan 0.000 0.473 172 C N 2.242 121.505 119.300 -0.062 0.000 3.164 172 C HA 0.256 4.714 4.460 -0.004 0.000 0.250 172 C C -0.347 174.645 174.990 0.002 0.000 1.151 172 C CA -0.765 58.237 59.018 -0.027 0.000 1.449 172 C CB -0.644 26.988 27.740 -0.179 0.000 1.825 172 C HN 0.781 nan 8.230 nan 0.000 0.478 173 N N 1.884 120.598 118.700 0.023 0.000 2.411 173 N HA 0.169 4.907 4.740 -0.004 0.000 0.261 173 N C 1.336 176.878 175.510 0.054 0.000 1.248 173 N CA 2.003 55.086 53.050 0.054 0.000 0.885 173 N CB 0.747 39.274 38.487 0.066 0.000 1.062 173 N HN 1.212 nan 8.380 nan 0.000 0.471 174 G N 2.615 111.455 108.800 0.067 0.000 2.189 174 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.267 174 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.267 174 G C 0.403 175.328 174.900 0.041 0.000 0.975 174 G CA 0.543 45.680 45.100 0.060 0.000 0.644 174 G HN 0.698 nan 8.290 nan 0.000 0.537 175 C N 0.509 119.825 119.300 0.026 0.000 2.520 175 C HA 0.698 5.156 4.460 -0.004 0.000 0.376 175 C C 1.660 176.653 174.990 0.006 0.000 1.268 175 C CA 0.176 59.199 59.018 0.008 0.000 2.414 175 C CB 1.155 28.881 27.740 -0.023 0.000 2.521 175 C HN 0.810 nan 8.230 nan 0.000 0.618 176 S N 0.743 116.440 115.700 -0.004 0.000 2.558 176 S HA 0.014 4.482 4.470 -0.004 0.000 0.288 176 S C 1.453 176.042 174.600 -0.019 0.000 1.318 176 S CA 0.433 58.627 58.200 -0.010 0.000 1.056 176 S CB 0.542 63.733 63.200 -0.015 0.000 0.853 176 S HN 0.984 nan 8.310 nan 0.000 0.505 177 T N 0.858 115.406 114.554 -0.010 0.000 3.072 177 T HA -0.053 4.295 4.350 -0.004 0.000 0.266 177 T C 1.121 175.811 174.700 -0.018 0.000 1.127 177 T CA 1.302 63.401 62.100 -0.001 0.000 1.107 177 T CB -0.361 68.526 68.868 0.032 0.000 0.910 177 T HN 0.698 nan 8.240 nan 0.000 0.513 178 D N 0.635 121.021 120.400 -0.023 0.000 2.277 178 D HA -0.004 4.633 4.640 -0.004 0.000 0.208 178 D C 1.926 178.215 176.300 -0.019 0.000 0.962 178 D CA 0.276 54.266 54.000 -0.016 0.000 0.865 178 D CB -0.132 40.659 40.800 -0.015 0.000 0.939 178 D HN 0.299 nan 8.370 nan 0.000 0.510 179 V N 0.439 120.323 119.914 -0.051 0.000 2.295 179 V HA -0.203 3.914 4.120 -0.004 0.000 0.246 179 V C 2.453 178.481 176.094 -0.111 0.000 1.049 179 V CA 1.289 63.543 62.300 -0.077 0.000 1.024 179 V CB -0.355 31.388 31.823 -0.132 0.000 0.648 179 V HN 0.306 nan 8.190 nan 0.000 0.447 180 I N -0.446 120.008 120.570 -0.193 0.000 2.394 180 I HA -0.161 4.007 4.170 -0.004 0.000 0.251 180 I C 2.304 178.481 176.117 0.100 0.000 1.136 180 I CA 0.790 62.031 61.300 -0.099 0.000 1.425 180 I CB -0.212 37.688 38.000 -0.167 0.000 1.079 180 I HN 0.148 nan 8.210 nan 0.000 0.425 181 V N 0.423 120.367 119.914 0.049 0.000 2.295 181 V HA -0.276 3.841 4.120 -0.004 0.000 0.246 181 V C 2.483 178.618 176.094 0.069 0.000 1.049 181 V CA 1.642 63.974 62.300 0.055 0.000 1.024 181 V CB -0.611 31.225 31.823 0.022 0.000 0.648 181 V HN 0.439 nan 8.190 nan 0.000 0.447 182 Q N -1.567 118.276 119.800 0.071 0.000 2.119 182 Q HA -0.217 4.121 4.340 -0.004 0.000 0.201 182 Q C 1.889 177.961 176.000 0.119 0.000 0.972 182 Q CA 1.832 57.677 55.803 0.071 0.000 0.847 182 Q CB -0.501 28.270 28.738 0.055 0.000 0.903 182 Q HN 0.854 nan 8.270 nan 0.000 0.433 183 W N 1.380 122.676 121.300 -0.007 0.000 2.379 183 W HA -0.072 4.587 4.660 -0.003 0.000 0.307 183 W C 2.199 178.764 176.519 0.077 0.000 1.200 183 W CA 2.130 59.499 57.345 0.041 0.000 1.297 183 W CB -0.320 29.198 29.460 0.097 0.000 1.140 183 W HN 0.095 nan 8.180 nan 0.000 0.507 184 A N -0.229 122.640 122.820 0.081 0.000 1.969 184 A HA -0.140 4.178 4.320 -0.004 0.000 0.218 184 A C 1.886 179.386 177.584 -0.139 0.000 1.169 184 A CA 2.214 54.160 52.037 -0.152 0.000 0.635 184 A CB -1.277 17.778 19.000 0.092 0.000 0.810 184 A HN 0.317 nan 8.150 nan 0.000 0.445 185 T N -0.686 113.834 114.554 -0.056 0.000 2.674 185 T HA -0.137 4.211 4.350 -0.004 0.000 0.265 185 T C 2.309 176.965 174.700 -0.073 0.000 1.039 185 T CA 1.794 63.866 62.100 -0.047 0.000 1.150 185 T CB -0.347 68.510 68.868 -0.017 0.000 0.864 185 T HN 0.519 nan 8.240 nan 0.000 0.427 186 S N 0.212 115.857 115.700 -0.093 0.000 2.368 186 S HA -0.092 4.376 4.470 -0.004 0.000 0.225 186 S C 2.148 176.677 174.600 -0.118 0.000 1.030 186 S CA 1.069 59.213 58.200 -0.093 0.000 0.999 186 S CB -0.449 62.698 63.200 -0.089 0.000 0.844 186 S HN 0.280 nan 8.310 nan 0.000 0.459 187 V N 2.176 121.932 119.914 -0.263 0.000 2.453 187 V HA -0.092 4.026 4.120 -0.004 0.000 0.247 187 V C 2.745 178.795 176.094 -0.074 0.000 1.048 187 V CA 1.850 64.027 62.300 -0.206 0.000 1.049 187 V CB -0.932 30.611 31.823 -0.466 0.000 0.672 187 V HN 0.748 nan 8.190 nan 0.000 0.457 188 S N -0.107 115.536 115.700 -0.096 0.000 2.383 188 S HA -0.285 4.183 4.470 -0.004 0.000 0.227 188 S C 1.907 176.506 174.600 -0.001 0.000 1.026 188 S CA 1.438 59.629 58.200 -0.014 0.000 0.981 188 S CB -0.509 62.684 63.200 -0.011 0.000 0.818 188 S HN 0.661 nan 8.310 nan 0.000 0.472 189 Q N -0.275 119.521 119.800 -0.007 0.000 2.096 189 Q HA -0.153 4.185 4.340 -0.004 0.000 0.204 189 Q C 2.004 178.020 176.000 0.026 0.000 0.982 189 Q CA 1.833 57.639 55.803 0.005 0.000 0.850 189 Q CB -0.420 28.320 28.738 0.004 0.000 0.901 189 Q HN 0.759 nan 8.270 nan 0.000 0.422 190 Y N 0.746 120.987 120.300 -0.098 0.000 2.181 190 Y HA -0.220 4.327 4.550 -0.004 0.000 0.288 190 Y C 2.027 177.850 175.900 -0.129 0.000 1.146 190 Y CA 1.077 59.106 58.100 -0.119 0.000 1.164 190 Y CB -0.328 38.041 38.460 -0.151 0.000 0.982 190 Y HN -0.153 nan 8.280 nan 0.000 0.515 191 V N 0.901 120.682 119.914 -0.221 0.000 2.343 191 V HA -0.301 3.816 4.120 -0.004 0.000 0.247 191 V C 2.390 178.373 176.094 -0.185 0.000 1.051 191 V CA 2.161 64.287 62.300 -0.290 0.000 1.036 191 V CB -0.586 31.201 31.823 -0.060 0.000 0.654 191 V HN 0.282 nan 8.190 nan 0.000 0.451 192 K N 0.865 121.218 120.400 -0.078 0.000 2.209 192 K HA -0.107 4.211 4.320 -0.004 0.000 0.204 192 K C 2.394 178.939 176.600 -0.091 0.000 1.048 192 K CA 1.636 57.898 56.287 -0.043 0.000 0.940 192 K CB -0.591 31.902 32.500 -0.012 0.000 0.729 192 K HN 0.684 nan 8.250 nan 0.000 0.451 193 S N 0.381 115.997 115.700 -0.141 0.000 2.481 193 S HA 0.005 4.472 4.470 -0.004 0.000 0.231 193 S C 1.905 176.388 174.600 -0.195 0.000 0.996 193 S CA 0.425 58.542 58.200 -0.139 0.000 0.942 193 S CB -0.209 62.931 63.200 -0.100 0.000 0.768 193 S HN 0.210 nan 8.310 nan 0.000 0.520 194 L N 0.464 121.508 121.223 -0.298 0.000 2.513 194 L HA 0.380 4.718 4.340 -0.004 0.000 0.222 194 L C 0.114 176.888 176.870 -0.161 0.000 1.096 194 L CA 0.256 54.922 54.840 -0.291 0.000 0.857 194 L CB 0.085 41.863 42.059 -0.470 0.000 1.026 194 L HN 0.295 nan 8.230 nan 0.000 0.469 195 D N -0.809 119.533 120.400 -0.098 0.000 2.452 195 D HA 0.050 4.688 4.640 -0.004 0.000 0.226 195 D C 0.320 176.604 176.300 -0.027 0.000 1.366 195 D CA -0.067 53.931 54.000 -0.003 0.000 0.986 195 D CB 1.295 42.216 40.800 0.202 0.000 1.420 195 D HN -0.049 nan 8.370 nan 0.000 0.583 196 S N 2.459 118.097 115.700 -0.104 0.000 2.605 196 S HA 0.077 4.545 4.470 -0.004 0.000 0.217 196 S C 0.942 175.395 174.600 -0.245 0.000 0.958 196 S CA -0.208 57.917 58.200 -0.126 0.000 0.919 196 S CB 0.000 63.135 63.200 -0.108 0.000 0.780 196 S HN 0.370 nan 8.310 nan 0.000 0.507 197 N N 1.346 119.770 118.700 -0.459 0.000 2.395 197 N HA 0.097 4.835 4.740 -0.004 0.000 0.175 197 N C -0.214 174.814 175.510 -0.803 0.000 1.029 197 N CA 0.631 53.111 53.050 -0.950 0.000 0.897 197 N CB -0.043 37.293 38.487 -1.919 0.000 0.991 197 N HN 0.619 nan 8.380 nan 0.000 0.441 198 H N -0.543 118.401 119.070 -0.210 0.000 2.569 198 H HA 0.403 4.957 4.556 -0.003 0.000 0.357 198 H C 0.028 175.351 175.328 -0.009 0.000 1.153 198 H CA -0.853 55.117 56.048 -0.129 0.000 1.193 198 H CB 1.843 31.499 29.762 -0.177 0.000 1.602 198 H HN -0.163 nan 8.280 nan 0.000 0.523 199 L N 1.953 123.263 121.223 0.145 0.000 2.467 199 L HA 0.204 4.542 4.340 -0.004 0.000 0.270 199 L C -0.414 176.592 176.870 0.226 0.000 1.205 199 L CA -0.214 54.747 54.840 0.202 0.000 0.828 199 L CB 0.330 42.573 42.059 0.307 0.000 1.101 199 L HN 0.275 nan 8.230 nan 0.000 0.479 200 V N 0.893 120.916 119.914 0.182 0.000 2.789 200 V HA 0.621 4.739 4.120 -0.004 0.000 0.311 200 V C -0.150 175.891 176.094 -0.088 0.000 1.073 200 V CA -0.468 61.918 62.300 0.143 0.000 0.921 200 V CB 2.038 33.967 31.823 0.177 0.000 1.009 200 V HN 0.856 nan 8.190 nan 0.000 0.426 201 T N 1.928 116.407 114.554 -0.125 0.000 2.864 201 T HA 0.475 4.822 4.350 -0.004 0.000 0.299 201 T C 0.080 174.765 174.700 -0.025 0.000 1.166 201 T CA -0.285 61.631 62.100 -0.307 0.000 1.007 201 T CB 1.717 70.082 68.868 -0.839 0.000 1.219 201 T HN 0.452 nan 8.240 nan 0.000 0.506 202 L N 2.803 124.041 121.223 0.025 0.000 2.127 202 L HA 0.444 4.782 4.340 -0.004 0.000 0.203 202 L C 1.927 178.930 176.870 0.221 0.000 1.080 202 L CA 2.637 57.568 54.840 0.152 0.000 0.768 202 L CB -0.798 41.354 42.059 0.155 0.000 0.924 202 L HN 1.145 nan 8.230 nan 0.000 0.444 203 G N -0.514 108.417 108.800 0.219 0.000 2.175 203 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.244 203 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.244 203 G C 0.073 175.089 174.900 0.194 0.000 0.982 203 G CA 0.370 45.633 45.100 0.271 0.000 0.641 203 G HN 0.673 nan 8.290 nan 0.000 0.527 204 D N 0.292 120.797 120.400 0.175 0.000 2.361 204 D HA 0.201 4.839 4.640 -0.004 0.000 0.239 204 D C 1.003 177.279 176.300 -0.039 0.000 1.200 204 D CA 0.168 54.238 54.000 0.117 0.000 0.915 204 D CB 0.672 41.597 40.800 0.208 0.000 1.170 204 D HN 0.365 nan 8.370 nan 0.000 0.444 205 E N -0.617 119.583 120.200 0.000 0.000 2.358 205 E HA 0.113 4.461 4.350 -0.004 0.000 0.195 205 E C 1.160 177.953 176.600 0.322 0.000 1.010 205 E CA 0.570 57.021 56.400 0.085 0.000 0.856 205 E CB -0.139 29.768 29.700 0.344 0.000 0.795 205 E HN 0.808 nan 8.360 nan 0.000 0.504 206 G N 0.900 109.870 108.800 0.284 0.000 2.159 206 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.227 206 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.227 206 G C 0.191 175.215 174.900 0.207 0.000 0.986 206 G CA -0.209 44.975 45.100 0.141 0.000 0.651 206 G HN 0.111 nan 8.290 nan 0.000 0.523 207 L N 0.398 121.754 121.223 0.221 0.000 2.461 207 L HA 0.476 4.814 4.340 -0.004 0.000 0.272 207 L C 1.393 178.277 176.870 0.022 0.000 1.197 207 L CA 0.866 55.765 54.840 0.099 0.000 0.836 207 L CB 0.547 42.567 42.059 -0.064 0.000 1.105 207 L HN 1.250 nan 8.230 nan 0.000 0.477 208 G N 2.762 111.454 108.800 -0.180 0.000 2.830 208 G HA2 0.000 3.958 3.960 -0.004 0.000 0.298 208 G HA3 0.000 3.958 3.960 -0.004 0.000 0.298 208 G C -1.355 173.403 174.900 -0.235 0.000 1.031 208 G CA -0.656 44.117 45.100 -0.546 0.000 1.179 208 G HN 0.495 nan 8.290 nan 0.000 0.527 209 L N 1.212 122.324 121.223 -0.185 0.000 2.588 209 L HA 0.780 5.118 4.340 -0.004 0.000 0.263 209 L C 0.646 177.555 176.870 0.064 0.000 0.935 209 L CA 0.025 54.883 54.840 0.030 0.000 0.891 209 L CB 1.904 43.853 42.059 -0.183 0.000 1.318 209 L HN 0.297 nan 8.230 nan 0.000 0.409 210 S N 0.534 116.293 115.700 0.098 0.000 2.575 210 S HA 0.007 4.475 4.470 -0.004 0.000 0.215 210 S C 1.122 175.670 174.600 -0.086 0.000 0.966 210 S CA 0.724 58.959 58.200 0.057 0.000 0.911 210 S CB -0.241 63.036 63.200 0.128 0.000 0.780 210 S HN 0.840 nan 8.310 nan 0.000 0.514 211 T N -0.909 113.544 114.554 -0.168 0.000 3.163 211 T HA 0.369 4.717 4.350 -0.004 0.000 0.252 211 T C 0.965 175.437 174.700 -0.380 0.000 1.056 211 T CA -0.069 61.902 62.100 -0.215 0.000 0.947 211 T CB 0.410 69.172 68.868 -0.176 0.000 1.016 211 T HN 0.230 nan 8.240 nan 0.000 0.554 212 G N 1.808 110.174 108.800 -0.723 0.000 2.630 212 G HA2 0.409 4.367 3.960 -0.004 0.000 0.223 212 G HA3 0.409 4.367 3.960 -0.004 0.000 0.223 212 G C 0.175 174.682 174.900 -0.655 0.000 1.434 212 G CA 0.010 44.330 45.100 -1.300 0.000 1.057 212 G HN 0.371 nan 8.290 nan 0.000 0.570 213 D N -2.344 117.751 120.400 -0.508 0.000 2.402 213 D HA 0.245 4.883 4.640 -0.004 0.000 0.216 213 D C 1.449 177.798 176.300 0.082 0.000 1.128 213 D CA 0.632 54.610 54.000 -0.037 0.000 0.833 213 D CB 0.014 40.917 40.800 0.172 0.000 0.971 213 D HN 1.130 nan 8.370 nan 0.000 0.503 214 G N -0.087 108.752 108.800 0.064 0.000 2.179 214 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.260 214 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.260 214 G C 0.645 175.691 174.900 0.243 0.000 0.977 214 G CA 0.215 45.404 45.100 0.148 0.000 0.641 214 G HN 0.831 nan 8.290 nan 0.000 0.533 215 A N -0.823 122.238 122.820 0.401 0.000 2.429 215 A HA 0.546 4.863 4.320 -0.004 0.000 0.242 215 A C 1.049 178.754 177.584 0.203 0.000 1.088 215 A CA 0.985 53.180 52.037 0.263 0.000 0.784 215 A CB 0.123 19.251 19.000 0.213 0.000 1.038 215 A HN 1.147 nan 8.150 nan 0.000 0.501 216 Y N 1.711 121.995 120.300 -0.027 0.000 2.139 216 Y HA -0.170 4.379 4.550 -0.003 0.000 0.282 216 Y C -0.783 175.027 175.900 -0.149 0.000 1.179 216 Y CA 3.048 61.099 58.100 -0.082 0.000 1.161 216 Y CB -1.205 37.182 38.460 -0.122 0.000 0.970 216 Y HN 0.519 nan 8.280 nan 0.000 0.511 217 P HA -0.167 nan 4.420 nan 0.000 0.220 217 P C 0.879 178.049 177.300 -0.217 0.000 1.148 217 P CA 1.741 64.519 63.100 -0.536 0.000 0.803 217 P CB -0.251 30.900 31.700 -0.914 0.000 0.782 218 Y N -0.585 119.757 120.300 0.070 0.000 2.561 218 Y HA -0.030 4.518 4.550 -0.003 0.000 0.291 218 Y C 1.803 177.483 175.900 -0.366 0.000 1.141 218 Y CA 0.647 58.743 58.100 -0.007 0.000 1.303 218 Y CB -1.457 37.068 38.460 0.108 0.000 1.015 218 Y HN 0.002 nan 8.280 nan 0.000 0.547 219 T N -3.129 111.253 114.554 -0.287 0.000 2.793 219 T HA 0.069 4.417 4.350 -0.004 0.000 0.299 219 T C -0.268 174.050 174.700 -0.637 0.000 1.038 219 T CA -0.287 61.582 62.100 -0.384 0.000 0.948 219 T CB 0.345 69.099 68.868 -0.190 0.000 1.231 219 T HN 0.129 nan 8.240 nan 0.000 0.538 220 Y N -0.806 119.434 120.300 -0.100 0.000 2.722 220 Y HA 0.492 5.040 4.550 -0.003 0.000 0.314 220 Y C 1.657 177.525 175.900 -0.054 0.000 1.008 220 Y CA -0.903 57.159 58.100 -0.063 0.000 1.294 220 Y CB 0.146 38.597 38.460 -0.015 0.000 1.231 220 Y HN 0.871 nan 8.280 nan 0.000 0.558 221 G N -0.585 108.193 108.800 -0.038 0.000 2.939 221 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.210 221 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.210 221 G C 1.068 176.026 174.900 0.096 0.000 1.160 221 G CA 0.150 45.301 45.100 0.084 0.000 0.770 221 G HN 0.160 nan 8.290 nan 0.000 0.543 222 E N 0.178 120.392 120.200 0.023 0.000 2.558 222 E HA 0.211 4.559 4.350 -0.004 0.000 0.205 222 E C 1.543 178.157 176.600 0.024 0.000 1.006 222 E CA 0.234 56.660 56.400 0.043 0.000 0.961 222 E CB 0.438 30.158 29.700 0.033 0.000 1.044 222 E HN 0.330 nan 8.360 nan 0.000 0.465 223 G N 2.100 110.923 108.800 0.038 0.000 2.162 223 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.260 223 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.260 223 G C 0.543 175.458 174.900 0.024 0.000 0.976 223 G CA 0.947 46.054 45.100 0.011 0.000 0.655 223 G HN 0.367 nan 8.290 nan 0.000 0.533 224 T N -2.255 112.345 114.554 0.078 0.000 2.863 224 T HA 0.611 4.959 4.350 -0.004 0.000 0.285 224 T C -1.361 173.470 174.700 0.219 0.000 1.009 224 T CA -0.256 61.914 62.100 0.116 0.000 0.989 224 T CB 3.009 71.946 68.868 0.116 0.000 1.004 224 T HN 0.110 nan 8.240 nan 0.000 0.455 225 D N 2.070 122.606 120.400 0.227 0.000 2.462 225 D HA 0.242 4.879 4.640 -0.004 0.000 0.245 225 D C 0.298 176.744 176.300 0.243 0.000 1.122 225 D CA -0.963 53.229 54.000 0.320 0.000 0.864 225 D CB 1.024 41.947 40.800 0.205 0.000 1.098 225 D HN 0.436 nan 8.370 nan 0.000 0.541 226 F N 4.026 124.045 119.950 0.114 0.000 2.095 226 F HA -0.152 4.372 4.527 -0.004 0.000 0.298 226 F C 2.033 177.864 175.800 0.052 0.000 1.104 226 F CA 2.066 60.109 58.000 0.073 0.000 1.232 226 F CB -0.022 38.986 39.000 0.014 0.000 0.987 226 F HN 0.486 nan 8.300 nan 0.000 0.475 227 A N -0.060 122.809 122.820 0.081 0.000 1.933 227 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 227 A C 2.261 179.800 177.584 -0.076 0.000 1.175 227 A CA 1.745 53.756 52.037 -0.042 0.000 0.628 227 A CB -0.639 18.382 19.000 0.035 0.000 0.814 227 A HN 0.452 nan 8.150 nan 0.000 0.444 228 K N -0.322 120.065 120.400 -0.022 0.000 2.057 228 K HA -0.113 4.205 4.320 -0.004 0.000 0.206 228 K C 1.677 178.246 176.600 -0.052 0.000 1.050 228 K CA 1.346 57.617 56.287 -0.027 0.000 0.935 228 K CB -0.208 32.291 32.500 -0.001 0.000 0.715 228 K HN 0.406 nan 8.250 nan 0.000 0.439 229 N N 0.739 119.397 118.700 -0.070 0.000 2.142 229 N HA -0.126 4.611 4.740 -0.004 0.000 0.186 229 N C 1.863 177.289 175.510 -0.139 0.000 1.023 229 N CA 1.530 54.535 53.050 -0.075 0.000 0.852 229 N CB -0.332 38.132 38.487 -0.038 0.000 0.998 229 N HN 0.129 nan 8.380 nan 0.000 0.424 230 V N -1.094 118.651 119.914 -0.282 0.000 3.305 230 V HA -0.011 4.107 4.120 -0.004 0.000 0.269 230 V C 1.545 177.565 176.094 -0.123 0.000 1.157 230 V CA 1.040 63.193 62.300 -0.246 0.000 1.157 230 V CB -0.732 30.852 31.823 -0.398 0.000 0.772 230 V HN 0.122 nan 8.190 nan 0.000 0.498 231 Q N 0.335 120.076 119.800 -0.097 0.000 2.451 231 Q HA 0.345 4.683 4.340 -0.004 0.000 0.206 231 Q C 0.547 176.525 176.000 -0.036 0.000 0.947 231 Q CA 0.090 55.860 55.803 -0.054 0.000 0.937 231 Q CB 0.110 28.822 28.738 -0.045 0.000 1.025 231 Q HN 0.634 nan 8.270 nan 0.000 0.511 232 I N 1.938 122.486 120.570 -0.037 0.000 2.668 232 I HA -0.126 4.042 4.170 -0.004 0.000 0.285 232 I C 1.172 177.280 176.117 -0.015 0.000 1.168 232 I CA 0.337 61.623 61.300 -0.023 0.000 1.424 232 I CB 0.682 38.670 38.000 -0.020 0.000 1.377 232 I HN 0.102 nan 8.210 nan 0.000 0.560 233 K N 3.246 123.640 120.400 -0.010 0.000 2.148 233 K HA -0.105 4.213 4.320 -0.004 0.000 0.204 233 K C 1.617 178.219 176.600 0.004 0.000 1.050 233 K CA 1.513 57.799 56.287 -0.003 0.000 0.942 233 K CB -0.085 32.413 32.500 -0.004 0.000 0.724 233 K HN 0.750 nan 8.250 nan 0.000 0.446 234 S N 0.504 116.204 115.700 0.000 0.000 2.631 234 S HA 0.155 4.623 4.470 -0.004 0.000 0.217 234 S C 0.519 175.126 174.600 0.012 0.000 0.958 234 S CA -0.253 57.952 58.200 0.008 0.000 0.920 234 S CB -0.220 62.981 63.200 0.002 0.000 0.776 234 S HN 0.061 nan 8.310 nan 0.000 0.517 235 L N 1.746 122.969 121.223 0.000 0.000 2.307 235 L HA 0.469 4.807 4.340 -0.004 0.000 0.284 235 L C 0.257 177.130 176.870 0.007 0.000 1.023 235 L CA -0.576 54.253 54.840 -0.019 0.000 0.810 235 L CB 1.390 43.423 42.059 -0.042 0.000 1.231 235 L HN 0.051 nan 8.230 nan 0.000 0.423 236 D N 2.512 122.929 120.400 0.028 0.000 2.327 236 D HA 0.097 4.735 4.640 -0.004 0.000 0.205 236 D C -0.168 176.318 176.300 0.311 0.000 0.989 236 D CA 1.017 55.115 54.000 0.164 0.000 0.873 236 D CB 0.606 41.565 40.800 0.266 0.000 0.955 236 D HN 0.339 nan 8.370 nan 0.000 0.515 237 F N -1.365 118.696 119.950 0.186 0.000 2.713 237 F HA 0.629 5.154 4.527 -0.004 0.000 0.311 237 F C -0.239 175.708 175.800 0.246 0.000 1.141 237 F CA -1.528 56.613 58.000 0.235 0.000 0.939 237 F CB 0.989 40.239 39.000 0.416 0.000 1.325 237 F HN -0.229 nan 8.300 nan 0.000 0.453 238 G N 0.075 109.169 108.800 0.490 0.000 2.412 238 G HA2 0.577 4.535 3.960 -0.004 0.000 0.318 238 G HA3 0.577 4.535 3.960 -0.004 0.000 0.318 238 G C -1.131 174.161 174.900 0.652 0.000 1.146 238 G CA -0.451 44.901 45.100 0.420 0.000 0.882 238 G HN 1.000 nan 8.290 nan 0.000 0.501 239 T N -1.518 113.395 114.554 0.599 0.000 2.887 239 T HA 0.765 5.113 4.350 -0.004 0.000 0.288 239 T C -0.733 174.342 174.700 0.625 0.000 1.021 239 T CA -0.746 61.692 62.100 0.564 0.000 1.000 239 T CB 1.629 70.765 68.868 0.448 0.000 1.034 239 T HN 1.012 nan 8.240 nan 0.000 0.467 240 F N -1.218 118.967 119.950 0.391 0.000 2.631 240 F HA 0.734 5.258 4.527 -0.004 0.000 0.308 240 F C -0.834 175.313 175.800 0.578 0.000 1.097 240 F CA -1.257 56.872 58.000 0.216 0.000 0.952 240 F CB 1.096 39.857 39.000 -0.399 0.000 1.307 240 F HN 0.775 nan 8.300 nan 0.000 0.450 241 H N 1.038 120.472 119.070 0.607 0.000 2.737 241 H HA 0.840 5.393 4.556 -0.004 0.000 0.358 241 H C -1.702 173.939 175.328 0.521 0.000 1.187 241 H CA -1.444 54.891 56.048 0.478 0.000 1.221 241 H CB 2.775 32.824 29.762 0.478 0.000 1.799 241 H HN 0.700 nan 8.280 nan 0.000 0.568 242 L N 1.722 122.933 121.223 -0.019 0.000 2.580 242 L HA 0.267 4.604 4.340 -0.004 0.000 0.266 242 L C -2.175 174.029 176.870 -1.110 0.000 0.955 242 L CA -0.361 54.207 54.840 -0.454 0.000 0.886 242 L CB 0.835 42.815 42.059 -0.131 0.000 1.263 242 L HN 0.583 nan 8.230 nan 0.000 0.406 243 Y N 6.305 125.826 120.300 -1.299 0.000 2.544 243 Y HA 0.393 4.943 4.550 -0.001 0.000 0.347 243 Y C -2.084 173.347 175.900 -0.782 0.000 1.089 243 Y CA -1.461 56.098 58.100 -0.902 0.000 1.230 243 Y CB 1.182 39.076 38.460 -0.944 0.000 1.101 243 Y HN 0.481 nan 8.280 nan 0.000 0.641 244 P HA -0.171 nan 4.420 nan 0.000 0.216 244 P C 1.019 178.310 177.300 -0.014 0.000 1.150 244 P CA 1.735 64.823 63.100 -0.021 0.000 0.843 244 P CB 0.493 32.313 31.700 0.200 0.000 0.787 245 D N -1.166 119.302 120.400 0.112 0.000 2.218 245 D HA -0.070 4.567 4.640 -0.004 0.000 0.204 245 D C 1.658 177.985 176.300 0.045 0.000 0.976 245 D CA 1.190 55.245 54.000 0.092 0.000 0.853 245 D CB -0.276 40.657 40.800 0.221 0.000 0.939 245 D HN 0.181 nan 8.370 nan 0.000 0.481 246 S N -0.509 115.193 115.700 0.003 0.000 2.503 246 S HA -0.017 4.451 4.470 -0.004 0.000 0.217 246 S C 0.996 175.730 174.600 0.223 0.000 0.999 246 S CA -0.097 58.125 58.200 0.037 0.000 0.914 246 S CB 0.232 63.406 63.200 -0.045 0.000 0.782 246 S HN 0.335 nan 8.310 nan 0.000 0.520 247 W N 0.960 122.226 121.300 -0.058 0.000 3.220 247 W HA 0.453 5.110 4.660 -0.005 0.000 0.328 247 W C 1.442 177.837 176.519 -0.207 0.000 1.205 247 W CA -0.292 56.974 57.345 -0.132 0.000 1.773 247 W CB -0.919 28.406 29.460 -0.224 0.000 1.086 247 W HN 0.339 nan 8.180 nan 0.000 0.622 248 G N 1.293 110.100 108.800 0.012 0.000 2.136 248 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.242 248 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.242 248 G C 0.349 175.133 174.900 -0.193 0.000 0.989 248 G CA 0.677 45.726 45.100 -0.086 0.000 0.682 248 G HN 0.262 nan 8.290 nan 0.000 0.522 249 T N -1.833 112.553 114.554 -0.281 0.000 2.949 249 T HA 0.680 5.027 4.350 -0.004 0.000 0.287 249 T C 0.242 174.794 174.700 -0.246 0.000 1.034 249 T CA -0.073 61.762 62.100 -0.442 0.000 1.018 249 T CB 1.861 70.061 68.868 -1.114 0.000 1.135 249 T HN 0.782 nan 8.240 nan 0.000 0.532 250 N N -0.441 118.180 118.700 -0.131 0.000 2.434 250 N HA 0.209 4.946 4.740 -0.004 0.000 0.266 250 N C 0.283 175.886 175.510 0.156 0.000 1.223 250 N CA -0.741 52.270 53.050 -0.064 0.000 0.972 250 N CB -0.073 38.423 38.487 0.016 0.000 1.207 250 N HN 0.561 nan 8.380 nan 0.000 0.525 251 Y N -1.130 119.353 120.300 0.305 0.000 2.242 251 Y HA -0.049 4.498 4.550 -0.005 0.000 0.291 251 Y C 2.560 178.818 175.900 0.597 0.000 1.137 251 Y CA 1.258 59.656 58.100 0.496 0.000 1.181 251 Y CB -0.871 37.778 38.460 0.315 0.000 0.989 251 Y HN 0.643 nan 8.280 nan 0.000 0.527 252 T N -0.702 114.181 114.554 0.548 0.000 2.962 252 T HA -0.216 4.132 4.350 -0.004 0.000 0.270 252 T C 1.564 176.524 174.700 0.434 0.000 1.088 252 T CA 0.982 63.352 62.100 0.450 0.000 1.127 252 T CB -0.503 68.538 68.868 0.288 0.000 0.883 252 T HN 0.631 nan 8.240 nan 0.000 0.493 253 W N 1.275 122.716 121.300 0.234 0.000 2.421 253 W HA 0.024 4.683 4.660 -0.002 0.000 0.270 253 W C 2.025 178.641 176.519 0.161 0.000 1.233 253 W CA 0.842 58.297 57.345 0.183 0.000 1.226 253 W CB -0.509 29.039 29.460 0.146 0.000 1.121 253 W HN 0.239 nan 8.180 nan 0.000 0.579 254 G N 0.726 109.700 108.800 0.290 0.000 2.448 254 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.219 254 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.219 254 G C 1.442 176.198 174.900 -0.240 0.000 1.127 254 G CA 1.128 46.107 45.100 -0.202 0.000 0.766 254 G HN 0.313 nan 8.290 nan 0.000 0.552 255 N N 1.196 119.904 118.700 0.013 0.000 2.084 255 N HA -0.106 4.631 4.740 -0.004 0.000 0.190 255 N C 2.415 177.866 175.510 -0.097 0.000 1.030 255 N CA 1.378 54.434 53.050 0.009 0.000 0.849 255 N CB -0.596 37.961 38.487 0.116 0.000 1.012 255 N HN 0.323 nan 8.380 nan 0.000 0.423 256 G N 0.726 109.450 108.800 -0.126 0.000 2.422 256 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.218 256 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.218 256 G C 1.288 176.070 174.900 -0.196 0.000 1.146 256 G CA 0.112 45.117 45.100 -0.158 0.000 0.769 256 G HN 0.416 nan 8.290 nan 0.000 0.547 257 W N 1.118 122.061 121.300 -0.594 0.000 2.338 257 W HA -0.129 4.530 4.660 -0.002 0.000 0.304 257 W C 2.184 178.398 176.519 -0.507 0.000 1.212 257 W CA 1.166 58.151 57.345 -0.600 0.000 1.264 257 W CB -0.153 28.771 29.460 -0.893 0.000 1.142 257 W HN 0.235 nan 8.180 nan 0.000 0.512 258 I N 0.819 121.146 120.570 -0.404 0.000 2.179 258 I HA -0.378 3.790 4.170 -0.004 0.000 0.242 258 I C 2.639 178.519 176.117 -0.396 0.000 1.088 258 I CA 1.667 62.661 61.300 -0.510 0.000 1.357 258 I CB -0.778 37.002 38.000 -0.367 0.000 1.051 258 I HN 0.025 nan 8.210 nan 0.000 0.409 259 Q N 0.167 119.817 119.800 -0.250 0.000 2.084 259 Q HA -0.211 4.127 4.340 -0.004 0.000 0.202 259 Q C 2.319 178.184 176.000 -0.225 0.000 0.978 259 Q CA 2.417 58.114 55.803 -0.177 0.000 0.844 259 Q CB -0.381 28.285 28.738 -0.121 0.000 0.898 259 Q HN 0.664 nan 8.270 nan 0.000 0.426 260 T N -2.148 112.231 114.554 -0.291 0.000 2.821 260 T HA -0.177 4.171 4.350 -0.004 0.000 0.267 260 T C 1.366 175.765 174.700 -0.502 0.000 1.046 260 T CA 1.566 63.460 62.100 -0.343 0.000 1.139 260 T CB -0.414 68.257 68.868 -0.329 0.000 0.871 260 T HN 0.320 nan 8.240 nan 0.000 0.454 261 H N 1.670 120.293 119.070 -0.745 0.000 2.363 261 H HA 0.413 4.967 4.556 -0.003 0.000 0.301 261 H C 2.710 177.862 175.328 -0.293 0.000 1.074 261 H CA 1.291 56.839 56.048 -0.835 0.000 1.354 261 H CB -0.626 28.005 29.762 -1.885 0.000 1.397 261 H HN 0.517 nan 8.280 nan 0.000 0.516 262 A N 0.951 123.684 122.820 -0.144 0.000 1.892 262 A HA -0.213 4.105 4.320 -0.004 0.000 0.218 262 A C 2.516 180.122 177.584 0.036 0.000 1.188 262 A CA 1.924 53.986 52.037 0.042 0.000 0.631 262 A CB -1.186 17.839 19.000 0.041 0.000 0.822 262 A HN 0.486 nan 8.150 nan 0.000 0.447 263 A N -0.499 122.297 122.820 -0.040 0.000 1.930 263 A HA 0.220 4.538 4.320 -0.004 0.000 0.217 263 A C 2.455 180.040 177.584 0.001 0.000 1.175 263 A CA 1.914 53.936 52.037 -0.025 0.000 0.627 263 A CB -0.860 18.103 19.000 -0.063 0.000 0.815 263 A HN 1.060 nan 8.150 nan 0.000 0.443 264 A N -1.146 121.683 122.820 0.014 0.000 1.930 264 A HA -0.116 4.202 4.320 -0.004 0.000 0.217 264 A C 2.267 179.917 177.584 0.111 0.000 1.175 264 A CA 1.526 53.608 52.037 0.075 0.000 0.627 264 A CB -1.146 17.953 19.000 0.166 0.000 0.815 264 A HN 0.569 nan 8.150 nan 0.000 0.443 265 c N -1.365 117.350 118.600 0.192 0.000 2.432 265 c HA -0.058 4.509 4.570 -0.004 0.000 0.277 265 c C 2.521 176.668 174.090 0.096 0.000 1.249 265 c CA 1.190 57.618 56.329 0.166 0.000 1.725 265 c CB -1.281 41.392 42.510 0.272 0.000 2.028 265 c HN 0.670 nan 8.230 nan 0.000 0.477 266 L N 1.702 122.975 121.223 0.082 0.000 2.141 266 L HA 0.020 4.358 4.340 -0.004 0.000 0.209 266 L C 2.507 179.395 176.870 0.029 0.000 1.094 266 L CA 2.159 57.029 54.840 0.050 0.000 0.763 266 L CB -0.845 41.239 42.059 0.043 0.000 0.908 266 L HN 0.264 nan 8.230 nan 0.000 0.437 267 A N -0.555 122.279 122.820 0.023 0.000 1.972 267 A HA -0.023 4.295 4.320 -0.004 0.000 0.219 267 A C 2.254 179.841 177.584 0.005 0.000 1.169 267 A CA 1.416 53.459 52.037 0.009 0.000 0.635 267 A CB -0.920 18.080 19.000 0.001 0.000 0.810 267 A HN 0.517 nan 8.150 nan 0.000 0.446 268 A N -1.797 121.028 122.820 0.008 0.000 2.238 268 A HA 0.422 4.739 4.320 -0.004 0.000 0.208 268 A C 1.704 179.293 177.584 0.010 0.000 1.177 268 A CA 1.109 53.145 52.037 -0.001 0.000 0.804 268 A CB -0.938 18.050 19.000 -0.019 0.000 0.823 268 A HN 1.862 nan 8.150 nan 0.000 0.482 269 G N -0.777 108.033 108.800 0.017 0.000 2.136 269 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.242 269 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.242 269 G C 0.047 174.960 174.900 0.021 0.000 0.989 269 G CA 0.684 45.793 45.100 0.015 0.000 0.682 269 G HN 0.612 nan 8.290 nan 0.000 0.522 270 K N 0.026 120.451 120.400 0.041 0.000 2.443 270 K HA 0.599 4.917 4.320 -0.004 0.000 0.251 270 K C -2.832 173.816 176.600 0.081 0.000 0.972 270 K CA -2.289 54.034 56.287 0.060 0.000 0.833 270 K CB 2.728 35.291 32.500 0.105 0.000 1.317 270 K HN -0.041 nan 8.250 nan 0.000 0.441 271 P HA 0.180 nan 4.420 nan 0.000 0.274 271 P C -0.684 176.801 177.300 0.308 0.000 1.237 271 P CA -0.581 62.561 63.100 0.069 0.000 0.793 271 P CB 0.608 32.139 31.700 -0.282 0.000 0.977 272 c N 1.374 120.191 118.600 0.362 0.000 2.435 272 c HA 0.542 5.110 4.570 -0.004 0.000 0.333 272 c C -0.168 174.206 174.090 0.473 0.000 1.202 272 c CA -0.289 56.356 56.329 0.527 0.000 1.830 272 c CB 1.279 44.144 42.510 0.593 0.000 2.326 272 c HN 0.276 nan 8.230 nan 0.000 0.507 273 V N 4.145 124.351 119.914 0.487 0.000 2.409 273 V HA 0.288 4.405 4.120 -0.004 0.000 0.291 273 V C -0.296 175.815 176.094 0.029 0.000 1.020 273 V CA -0.439 62.015 62.300 0.258 0.000 0.848 273 V CB 1.267 33.273 31.823 0.306 0.000 0.990 273 V HN 0.716 nan 8.190 nan 0.000 0.430 274 F N 4.656 124.398 119.950 -0.346 0.000 2.566 274 F HA 0.287 4.811 4.527 -0.004 0.000 0.349 274 F C 1.193 176.878 175.800 -0.192 0.000 1.245 274 F CA -0.503 57.088 58.000 -0.682 0.000 1.169 274 F CB 0.177 38.950 39.000 -0.379 0.000 1.470 274 F HN 0.766 nan 8.300 nan 0.000 0.634 275 E N 2.546 122.759 120.200 0.021 0.000 2.318 275 E HA 0.038 4.385 4.350 -0.004 0.000 0.193 275 E C -0.322 176.209 176.600 -0.114 0.000 0.998 275 E CA 0.508 56.940 56.400 0.052 0.000 0.859 275 E CB 0.418 30.295 29.700 0.294 0.000 0.812 275 E HN 0.678 nan 8.360 nan 0.000 0.492 276 E N -0.948 119.132 120.200 -0.199 0.000 2.366 276 E HA 0.328 4.676 4.350 -0.004 0.000 0.278 276 E C -1.656 174.753 176.600 -0.319 0.000 0.923 276 E CA -0.826 55.395 56.400 -0.299 0.000 0.761 276 E CB 1.884 31.348 29.700 -0.393 0.000 1.231 276 E HN 0.111 nan 8.360 nan 0.000 0.443 277 Y N -1.326 118.715 120.300 -0.432 0.000 2.604 277 Y HA 0.776 5.323 4.550 -0.004 0.000 0.331 277 Y C -0.588 175.155 175.900 -0.262 0.000 1.158 277 Y CA -1.005 56.765 58.100 -0.550 0.000 1.056 277 Y CB 1.489 39.737 38.460 -0.354 0.000 1.330 277 Y HN 0.646 nan 8.280 nan 0.000 0.457 278 G N 0.112 108.884 108.800 -0.047 0.000 2.632 278 G HA2 0.737 4.694 3.960 -0.004 0.000 0.292 278 G HA3 0.737 4.694 3.960 -0.004 0.000 0.292 278 G C -2.227 172.962 174.900 0.480 0.000 1.465 278 G CA -0.460 44.777 45.100 0.228 0.000 0.824 278 G HN 1.324 nan 8.290 nan 0.000 0.509 279 A N 0.218 123.300 122.820 0.436 0.000 2.356 279 A HA 0.686 5.004 4.320 -0.004 0.000 0.310 279 A C 0.625 178.379 177.584 0.283 0.000 1.075 279 A CA -0.450 51.749 52.037 0.270 0.000 0.746 279 A CB 1.706 20.396 19.000 -0.517 0.000 1.221 279 A HN 0.643 nan 8.150 nan 0.000 0.443 280 Q N 0.405 120.400 119.800 0.325 0.000 2.123 280 Q HA -0.061 4.277 4.340 -0.004 0.000 0.199 280 Q C 0.084 176.114 176.000 0.049 0.000 0.966 280 Q CA 0.922 56.754 55.803 0.048 0.000 0.845 280 Q CB 0.084 28.811 28.738 -0.018 0.000 0.907 280 Q HN 0.740 nan 8.270 nan 0.000 0.439 281 Q N 0.908 120.782 119.800 0.124 0.000 2.256 281 Q HA 0.198 4.536 4.340 -0.004 0.000 0.257 281 Q C -0.701 175.262 176.000 -0.060 0.000 0.936 281 Q CA -0.353 55.489 55.803 0.065 0.000 0.903 281 Q CB 1.098 29.939 28.738 0.172 0.000 1.263 281 Q HN 0.239 nan 8.270 nan 0.000 0.440 282 N N 1.884 120.549 118.700 -0.059 0.000 2.650 282 N HA -0.192 4.545 4.740 -0.004 0.000 0.272 282 N C -2.003 173.392 175.510 -0.193 0.000 1.058 282 N CA 0.248 53.237 53.050 -0.101 0.000 0.765 282 N CB -0.475 37.965 38.487 -0.079 0.000 0.902 282 N HN 0.474 nan 8.380 nan 0.000 0.551 283 P HA -0.210 nan 4.420 nan 0.000 0.218 283 P C 1.531 178.692 177.300 -0.231 0.000 1.149 283 P CA 0.823 63.798 63.100 -0.208 0.000 0.817 283 P CB 0.077 31.720 31.700 -0.095 0.000 0.785 284 c N -0.093 118.404 118.600 -0.171 0.000 2.429 284 c HA -0.089 4.478 4.570 -0.004 0.000 0.277 284 c C 2.816 176.790 174.090 -0.193 0.000 1.262 284 c CA 1.924 58.153 56.329 -0.168 0.000 1.733 284 c CB -1.815 40.624 42.510 -0.119 0.000 2.010 284 c HN 0.221 nan 8.230 nan 0.000 0.483 285 T N 1.227 115.672 114.554 -0.182 0.000 2.737 285 T HA -0.101 4.246 4.350 -0.004 0.000 0.265 285 T C 1.575 176.114 174.700 -0.269 0.000 1.038 285 T CA 1.807 63.801 62.100 -0.176 0.000 1.144 285 T CB -0.347 68.446 68.868 -0.125 0.000 0.866 285 T HN 0.578 nan 8.240 nan 0.000 0.434 286 N N 0.744 119.203 118.700 -0.401 0.000 2.415 286 N HA 0.037 4.774 4.740 -0.004 0.000 0.176 286 N C 1.650 176.527 175.510 -1.055 0.000 1.042 286 N CA 0.603 53.276 53.050 -0.630 0.000 0.902 286 N CB 0.116 38.083 38.487 -0.867 0.000 0.986 286 N HN 0.565 nan 8.380 nan 0.000 0.447 287 E N 0.509 120.194 120.200 -0.860 0.000 2.364 287 E HA 0.200 4.548 4.350 -0.004 0.000 0.196 287 E C 1.760 178.092 176.600 -0.446 0.000 0.990 287 E CA 0.112 55.993 56.400 -0.865 0.000 0.886 287 E CB 0.204 29.707 29.700 -0.327 0.000 0.866 287 E HN 0.205 nan 8.360 nan 0.000 0.493 288 A N 2.588 125.207 122.820 -0.335 0.000 1.883 288 A HA -0.126 4.191 4.320 -0.004 0.000 0.217 288 A C -0.288 177.203 177.584 -0.154 0.000 1.186 288 A CA 1.296 53.206 52.037 -0.211 0.000 0.624 288 A CB -1.435 17.465 19.000 -0.167 0.000 0.822 288 A HN 0.122 nan 8.150 nan 0.000 0.444 289 P HA -0.147 nan 4.420 nan 0.000 0.218 289 P C 1.002 178.369 177.300 0.111 0.000 1.149 289 P CA 1.023 64.102 63.100 -0.036 0.000 0.817 289 P CB -0.191 31.488 31.700 -0.034 0.000 0.785 290 W N 0.373 121.652 121.300 -0.034 0.000 2.358 290 W HA -0.036 4.620 4.660 -0.006 0.000 0.303 290 W C 2.247 178.751 176.519 -0.025 0.000 1.208 290 W CA 0.752 58.084 57.345 -0.023 0.000 1.274 290 W CB -1.765 27.693 29.460 -0.002 0.000 1.138 290 W HN 0.172 nan 8.180 nan 0.000 0.515 291 Q N -0.678 119.173 119.800 0.086 0.000 2.119 291 Q HA -0.124 4.214 4.340 -0.004 0.000 0.201 291 Q C 2.042 178.062 176.000 0.034 0.000 0.972 291 Q CA 2.122 57.876 55.803 -0.082 0.000 0.847 291 Q CB -0.611 27.801 28.738 -0.542 0.000 0.903 291 Q HN 0.149 nan 8.270 nan 0.000 0.433 292 T N 0.410 114.980 114.554 0.026 0.000 2.777 292 T HA -0.110 4.238 4.350 -0.004 0.000 0.266 292 T C 1.929 176.654 174.700 0.040 0.000 1.040 292 T CA 1.603 63.726 62.100 0.038 0.000 1.141 292 T CB -0.310 68.570 68.868 0.021 0.000 0.868 292 T HN 0.320 nan 8.240 nan 0.000 0.444 293 T N 1.430 116.024 114.554 0.067 0.000 2.684 293 T HA -0.136 4.211 4.350 -0.004 0.000 0.267 293 T C 2.301 177.028 174.700 0.046 0.000 1.036 293 T CA 1.595 63.725 62.100 0.050 0.000 1.148 293 T CB -0.529 68.375 68.868 0.061 0.000 0.863 293 T HN 0.359 nan 8.240 nan 0.000 0.436 294 S N 0.713 116.470 115.700 0.095 0.000 2.368 294 S HA -0.071 4.396 4.470 -0.004 0.000 0.225 294 S C 1.981 176.648 174.600 0.112 0.000 1.030 294 S CA 0.876 59.181 58.200 0.175 0.000 0.999 294 S CB -0.458 62.972 63.200 0.383 0.000 0.844 294 S HN 0.321 nan 8.310 nan 0.000 0.459 295 L N 1.978 123.150 121.223 -0.085 0.000 2.141 295 L HA 0.047 4.384 4.340 -0.004 0.000 0.209 295 L C 2.053 178.774 176.870 -0.249 0.000 1.094 295 L CA 2.325 56.859 54.840 -0.510 0.000 0.763 295 L CB -0.982 40.859 42.059 -0.364 0.000 0.908 295 L HN 0.556 nan 8.230 nan 0.000 0.437 296 T N -4.264 110.235 114.554 -0.091 0.000 3.223 296 T HA 0.216 4.564 4.350 -0.004 0.000 0.259 296 T C 0.390 175.086 174.700 -0.007 0.000 1.015 296 T CA -0.211 61.861 62.100 -0.045 0.000 0.908 296 T CB -0.690 68.161 68.868 -0.028 0.000 1.054 296 T HN 0.179 nan 8.240 nan 0.000 0.567 297 T N 3.004 117.569 114.554 0.019 0.000 2.786 297 T HA 0.434 4.782 4.350 -0.004 0.000 0.283 297 T C 0.052 174.789 174.700 0.061 0.000 0.992 297 T CA -0.831 61.289 62.100 0.033 0.000 0.954 297 T CB 1.238 70.123 68.868 0.028 0.000 0.934 297 T HN 0.139 nan 8.240 nan 0.000 0.440 298 R N 1.617 122.143 120.500 0.044 0.000 2.585 298 R HA 0.317 4.655 4.340 -0.004 0.000 0.275 298 R C 1.466 177.809 176.300 0.072 0.000 1.018 298 R CA 1.249 57.382 56.100 0.055 0.000 1.072 298 R CB 0.187 30.507 30.300 0.033 0.000 0.953 298 R HN 1.128 nan 8.270 nan 0.000 0.419 299 G N 1.489 110.343 108.800 0.091 0.000 2.254 299 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.225 299 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.225 299 G C 0.102 175.104 174.900 0.169 0.000 1.003 299 G CA -0.378 44.789 45.100 0.111 0.000 0.622 299 G HN 0.399 nan 8.290 nan 0.000 0.507 300 M N 1.701 121.423 119.600 0.205 0.000 2.146 300 M HA 0.532 5.010 4.480 -0.004 0.000 0.357 300 M C 1.569 178.028 176.300 0.264 0.000 1.261 300 M CA 0.233 55.701 55.300 0.281 0.000 1.106 300 M CB 0.736 33.557 32.600 0.367 0.000 1.612 300 M HN 0.270 nan 8.290 nan 0.000 0.470 301 G N 1.550 110.462 108.800 0.188 0.000 2.762 301 G HA2 0.472 4.430 3.960 -0.004 0.000 0.209 301 G HA3 0.472 4.430 3.960 -0.004 0.000 0.209 301 G C 0.524 175.208 174.900 -0.361 0.000 1.134 301 G CA 0.435 45.624 45.100 0.148 0.000 0.781 301 G HN 0.892 nan 8.290 nan 0.000 0.528 302 G N -0.436 107.899 108.800 -0.773 0.000 2.349 302 G HA2 0.474 4.432 3.960 -0.004 0.000 0.294 302 G HA3 0.474 4.432 3.960 -0.004 0.000 0.294 302 G C -2.400 171.986 174.900 -0.857 0.000 1.380 302 G CA -0.101 43.876 45.100 -1.872 0.000 0.811 302 G HN 0.454 nan 8.290 nan 0.000 0.519 303 D N -2.091 117.916 120.400 -0.655 0.000 2.753 303 D HA 0.666 5.304 4.640 -0.004 0.000 0.224 303 D C -0.619 175.667 176.300 -0.023 0.000 1.213 303 D CA -0.730 53.229 54.000 -0.068 0.000 0.833 303 D CB 1.874 42.865 40.800 0.319 0.000 1.607 303 D HN 0.510 nan 8.370 nan 0.000 0.463 304 M N 2.067 121.647 119.600 -0.034 0.000 2.124 304 M HA 0.339 4.817 4.480 -0.004 0.000 0.280 304 M C -1.203 174.826 176.300 -0.452 0.000 0.954 304 M CA -0.979 54.214 55.300 -0.179 0.000 0.958 304 M CB 1.557 34.039 32.600 -0.196 0.000 1.611 304 M HN 0.485 nan 8.290 nan 0.000 0.449 305 F N 0.675 120.265 119.950 -0.600 0.000 2.450 305 F HA 0.384 4.908 4.527 -0.005 0.000 0.339 305 F C -0.492 175.018 175.800 -0.483 0.000 1.146 305 F CA -0.617 56.725 58.000 -1.096 0.000 1.267 305 F CB 0.534 39.110 39.000 -0.706 0.000 1.178 305 F HN 0.649 nan 8.300 nan 0.000 0.585 306 W N 6.318 127.365 121.300 -0.421 0.000 2.291 306 W HA 0.451 5.107 4.660 -0.006 0.000 0.312 306 W C -1.474 175.104 176.519 0.099 0.000 1.061 306 W CA -0.565 56.687 57.345 -0.155 0.000 1.296 306 W CB 1.079 30.486 29.460 -0.088 0.000 1.223 306 W HN 0.933 nan 8.180 nan 0.000 0.421 307 Q N 4.833 124.610 119.800 -0.038 0.000 2.575 307 Q HA 0.233 4.571 4.340 -0.004 0.000 0.290 307 Q C -1.237 174.717 176.000 -0.077 0.000 0.963 307 Q CA -0.945 54.575 55.803 -0.472 0.000 0.783 307 Q CB 1.579 29.588 28.738 -1.214 0.000 1.467 307 Q HN 0.459 nan 8.270 nan 0.000 0.402 308 W N 1.319 122.425 121.300 -0.323 0.000 2.210 308 W HA 0.515 5.173 4.660 -0.004 0.000 0.330 308 W C -0.538 176.004 176.519 0.038 0.000 1.334 308 W CA 1.202 58.525 57.345 -0.037 0.000 1.227 308 W CB 1.350 30.718 29.460 -0.152 0.000 1.178 308 W HN 0.855 nan 8.180 nan 0.000 0.560 309 G N 4.200 112.705 108.800 -0.491 0.000 2.495 309 G HA2 0.398 4.356 3.960 -0.004 0.000 0.318 309 G HA3 0.398 4.356 3.960 -0.004 0.000 0.318 309 G C -1.715 173.057 174.900 -0.213 0.000 1.257 309 G CA -0.325 44.398 45.100 -0.628 0.000 0.962 309 G HN 0.443 nan 8.290 nan 0.000 0.483 310 D N -0.845 119.626 120.400 0.118 0.000 2.626 310 D HA 0.703 5.341 4.640 -0.004 0.000 0.278 310 D C -0.403 175.832 176.300 -0.107 0.000 1.211 310 D CA -0.141 54.000 54.000 0.234 0.000 0.903 310 D CB 2.481 43.626 40.800 0.574 0.000 1.408 310 D HN 0.619 nan 8.370 nan 0.000 0.454 311 T N -1.951 112.480 114.554 -0.205 0.000 2.906 311 T HA 0.764 5.111 4.350 -0.004 0.000 0.295 311 T C -0.827 173.655 174.700 -0.363 0.000 1.075 311 T CA -0.581 61.209 62.100 -0.516 0.000 1.005 311 T CB 1.047 69.768 68.868 -0.246 0.000 1.136 311 T HN 0.162 nan 8.240 nan 0.000 0.498 312 F N -0.175 119.824 119.950 0.080 0.000 2.594 312 F HA 0.783 5.307 4.527 -0.005 0.000 0.335 312 F C 1.750 177.581 175.800 0.052 0.000 1.058 312 F CA -1.463 56.581 58.000 0.072 0.000 0.981 312 F CB 0.656 39.684 39.000 0.046 0.000 1.289 312 F HN 0.812 nan 8.300 nan 0.000 0.490 313 A N 0.918 123.892 122.820 0.257 0.000 1.986 313 A HA -0.231 4.087 4.320 -0.004 0.000 0.220 313 A C 1.711 179.359 177.584 0.106 0.000 1.171 313 A CA 2.120 54.242 52.037 0.142 0.000 0.640 313 A CB -1.067 17.995 19.000 0.103 0.000 0.811 313 A HN 0.755 nan 8.150 nan 0.000 0.451 314 N N -1.088 117.685 118.700 0.122 0.000 2.449 314 N HA 0.214 4.952 4.740 -0.004 0.000 0.191 314 N C 1.011 176.560 175.510 0.065 0.000 1.161 314 N CA 1.272 54.369 53.050 0.079 0.000 0.863 314 N CB -0.328 38.203 38.487 0.073 0.000 0.980 314 N HN 0.841 nan 8.380 nan 0.000 0.458 315 G N -1.267 107.573 108.800 0.065 0.000 2.195 315 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.246 315 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.246 315 G C 0.246 175.144 174.900 -0.005 0.000 0.984 315 G CA 0.174 45.280 45.100 0.010 0.000 0.633 315 G HN 0.815 nan 8.290 nan 0.000 0.525 316 A N 0.337 123.194 122.820 0.062 0.000 2.386 316 A HA 0.645 4.962 4.320 -0.004 0.000 0.248 316 A C 0.657 178.165 177.584 -0.126 0.000 1.082 316 A CA 0.766 52.834 52.037 0.051 0.000 0.789 316 A CB 0.300 19.424 19.000 0.207 0.000 1.025 316 A HN 1.199 nan 8.150 nan 0.000 0.490 317 Q N 1.290 120.985 119.800 -0.176 0.000 2.214 317 Q HA 0.572 4.910 4.340 -0.004 0.000 0.251 317 Q C 0.049 175.869 176.000 -0.300 0.000 0.936 317 Q CA -0.267 55.347 55.803 -0.315 0.000 0.894 317 Q CB 1.068 29.668 28.738 -0.231 0.000 1.252 317 Q HN 0.807 nan 8.270 nan 0.000 0.448 318 S N 1.953 117.344 115.700 -0.515 0.000 2.606 318 S HA 0.100 4.568 4.470 -0.004 0.000 0.257 318 S C 0.157 174.455 174.600 -0.502 0.000 1.327 318 S CA -0.554 57.253 58.200 -0.655 0.000 0.984 318 S CB 0.111 62.394 63.200 -1.527 0.000 0.941 318 S HN 0.686 nan 8.310 nan 0.000 0.576 319 N N 1.025 119.321 118.700 -0.674 0.000 2.374 319 N HA 0.347 5.084 4.740 -0.004 0.000 0.241 319 N C -0.142 175.117 175.510 -0.419 0.000 1.262 319 N CA 0.661 53.487 53.050 -0.373 0.000 0.880 319 N CB 0.336 38.693 38.487 -0.217 0.000 1.105 319 N HN 0.901 nan 8.380 nan 0.000 0.438 320 S N -1.038 114.608 115.700 -0.090 0.000 2.611 320 S HA 0.681 5.149 4.470 -0.004 0.000 0.268 320 S C -1.685 172.982 174.600 0.113 0.000 1.156 320 S CA -0.955 57.205 58.200 -0.068 0.000 0.817 320 S CB 2.111 65.266 63.200 -0.075 0.000 1.122 320 S HN 0.594 nan 8.310 nan 0.000 0.466 321 D N -1.010 119.466 120.400 0.126 0.000 2.752 321 D HA 0.556 5.193 4.640 -0.004 0.000 0.313 321 D C -2.736 173.628 176.300 0.106 0.000 1.225 321 D CA -1.414 52.693 54.000 0.178 0.000 0.976 321 D CB -0.068 40.933 40.800 0.336 0.000 1.443 321 D HN 0.276 nan 8.370 nan 0.000 0.515 322 P HA 0.050 nan 4.420 nan 0.000 0.234 322 P C 0.107 177.326 177.300 -0.136 0.000 1.167 322 P CA 0.894 63.920 63.100 -0.123 0.000 0.763 322 P CB -0.108 31.428 31.700 -0.274 0.000 0.835 323 Y N -1.941 118.465 120.300 0.177 0.000 2.458 323 Y HA 0.168 4.717 4.550 -0.003 0.000 0.256 323 Y C 0.943 176.898 175.900 0.092 0.000 1.159 323 Y CA -0.129 58.096 58.100 0.208 0.000 1.261 323 Y CB -0.919 37.817 38.460 0.460 0.000 1.119 323 Y HN -0.252 nan 8.280 nan 0.000 0.524 324 T N 1.546 116.141 114.554 0.069 0.000 2.902 324 T HA 0.200 4.548 4.350 -0.004 0.000 0.301 324 T C 0.022 174.541 174.700 -0.303 0.000 1.012 324 T CA 0.119 62.071 62.100 -0.246 0.000 1.151 324 T CB 0.735 69.230 68.868 -0.622 0.000 0.946 324 T HN -0.203 nan 8.240 nan 0.000 0.542 325 V N 4.927 124.686 119.914 -0.257 0.000 2.311 325 V HA 0.249 4.367 4.120 -0.004 0.000 0.275 325 V C -0.313 175.577 176.094 -0.340 0.000 1.022 325 V CA -1.076 61.095 62.300 -0.216 0.000 0.830 325 V CB 0.273 31.960 31.823 -0.227 0.000 1.012 325 V HN 0.841 nan 8.190 nan 0.000 0.452 326 W N 3.613 124.814 121.300 -0.164 0.000 2.266 326 W HA 0.346 5.002 4.660 -0.007 0.000 0.317 326 W C 0.336 176.655 176.519 -0.333 0.000 1.310 326 W CA -0.332 56.862 57.345 -0.253 0.000 1.207 326 W CB 0.310 29.653 29.460 -0.195 0.000 1.199 326 W HN 0.592 nan 8.180 nan 0.000 0.544 327 Y N 4.709 124.762 120.300 -0.412 0.000 2.712 327 Y HA -0.127 4.420 4.550 -0.005 0.000 0.333 327 Y C 1.139 176.687 175.900 -0.587 0.000 1.225 327 Y CA 0.701 58.419 58.100 -0.638 0.000 1.499 327 Y CB 0.179 38.377 38.460 -0.436 0.000 1.288 327 Y HN 0.691 nan 8.280 nan 0.000 0.575 328 N N 0.750 118.380 118.700 -1.784 0.000 2.965 328 N HA -0.231 4.507 4.740 -0.004 0.000 0.232 328 N C -0.292 174.917 175.510 -0.502 0.000 0.913 328 N CA 1.184 53.358 53.050 -1.460 0.000 0.981 328 N CB -1.482 36.249 38.487 -1.260 0.000 1.077 328 N HN 0.722 nan 8.380 nan 0.000 0.589 329 S N -1.796 113.786 115.700 -0.198 0.000 2.634 329 S HA 0.476 4.944 4.470 -0.004 0.000 0.261 329 S C 1.548 176.203 174.600 0.090 0.000 1.271 329 S CA 0.191 58.375 58.200 -0.026 0.000 0.985 329 S CB 1.315 64.539 63.200 0.040 0.000 0.968 329 S HN 0.132 nan 8.310 nan 0.000 0.568 330 S N 1.001 116.726 115.700 0.042 0.000 2.399 330 S HA -0.113 4.355 4.470 -0.004 0.000 0.231 330 S C 1.647 176.265 174.600 0.031 0.000 1.022 330 S CA 1.493 59.718 58.200 0.041 0.000 0.983 330 S CB -0.850 62.352 63.200 0.003 0.000 0.803 330 S HN 0.791 nan 8.310 nan 0.000 0.480 331 N N -0.194 118.520 118.700 0.023 0.000 2.270 331 N HA -0.101 4.637 4.740 -0.004 0.000 0.181 331 N C 1.466 176.956 175.510 -0.034 0.000 1.016 331 N CA 0.916 53.948 53.050 -0.030 0.000 0.870 331 N CB -0.138 38.327 38.487 -0.037 0.000 0.979 331 N HN 0.571 nan 8.380 nan 0.000 0.431 332 W N 2.399 123.602 121.300 -0.161 0.000 2.358 332 W HA -0.221 4.436 4.660 -0.005 0.000 0.303 332 W C 2.498 178.958 176.519 -0.099 0.000 1.208 332 W CA 1.314 58.562 57.345 -0.161 0.000 1.274 332 W CB -0.204 29.150 29.460 -0.177 0.000 1.138 332 W HN 0.022 nan 8.180 nan 0.000 0.515 333 Q N 0.312 120.111 119.800 -0.001 0.000 2.050 333 Q HA -0.251 4.087 4.340 -0.004 0.000 0.202 333 Q C 2.376 178.224 176.000 -0.254 0.000 0.980 333 Q CA 2.688 58.353 55.803 -0.230 0.000 0.840 333 Q CB -1.369 27.372 28.738 0.004 0.000 0.898 333 Q HN 0.406 nan 8.270 nan 0.000 0.424 334 c N -0.868 117.635 118.600 -0.161 0.000 2.446 334 c HA 0.026 4.594 4.570 -0.004 0.000 0.277 334 c C 2.191 176.173 174.090 -0.179 0.000 1.275 334 c CA 0.835 57.075 56.329 -0.148 0.000 1.727 334 c CB -0.863 41.574 42.510 -0.121 0.000 2.010 334 c HN 0.643 nan 8.230 nan 0.000 0.486 335 L N -0.385 120.695 121.223 -0.238 0.000 2.664 335 L HA 0.169 4.507 4.340 -0.004 0.000 0.233 335 L C 1.735 178.451 176.870 -0.257 0.000 1.113 335 L CA 0.091 54.772 54.840 -0.265 0.000 0.896 335 L CB 0.196 42.035 42.059 -0.366 0.000 1.163 335 L HN 0.249 nan 8.230 nan 0.000 0.497 336 V N -1.018 118.697 119.914 -0.332 0.000 3.240 336 V HA -0.007 4.110 4.120 -0.004 0.000 0.218 336 V C 2.027 177.923 176.094 -0.329 0.000 1.190 336 V CA 0.422 62.560 62.300 -0.270 0.000 1.280 336 V CB -0.031 31.581 31.823 -0.353 0.000 1.244 336 V HN 0.149 nan 8.190 nan 0.000 0.512 337 K N 0.880 120.842 120.400 -0.731 0.000 2.057 337 K HA -0.180 4.137 4.320 -0.004 0.000 0.207 337 K C 1.799 178.254 176.600 -0.241 0.000 1.049 337 K CA 2.297 58.276 56.287 -0.512 0.000 0.931 337 K CB -0.262 31.763 32.500 -0.791 0.000 0.714 337 K HN 0.548 nan 8.250 nan 0.000 0.440 338 N N -0.799 117.781 118.700 -0.199 0.000 2.244 338 N HA -0.180 4.558 4.740 -0.004 0.000 0.183 338 N C 1.806 177.317 175.510 0.002 0.000 1.016 338 N CA 0.821 53.820 53.050 -0.085 0.000 0.866 338 N CB -0.124 38.317 38.487 -0.076 0.000 0.980 338 N HN 0.258 nan 8.380 nan 0.000 0.430 339 H N 0.860 119.872 119.070 -0.096 0.000 2.363 339 H HA 0.078 4.632 4.556 -0.004 0.000 0.301 339 H C 1.889 177.219 175.328 0.004 0.000 1.074 339 H CA 0.860 56.891 56.048 -0.030 0.000 1.354 339 H CB -0.309 29.456 29.762 0.005 0.000 1.397 339 H HN -0.092 nan 8.280 nan 0.000 0.516 340 V N 0.860 120.738 119.914 -0.060 0.000 2.392 340 V HA -0.235 3.883 4.120 -0.004 0.000 0.249 340 V C 1.876 177.932 176.094 -0.064 0.000 1.059 340 V CA 2.160 64.410 62.300 -0.085 0.000 1.051 340 V CB -0.388 31.427 31.823 -0.012 0.000 0.658 340 V HN 0.466 nan 8.190 nan 0.000 0.455 341 D N 0.267 120.639 120.400 -0.047 0.000 2.178 341 D HA -0.064 4.573 4.640 -0.004 0.000 0.202 341 D C 2.167 178.448 176.300 -0.031 0.000 0.974 341 D CA 1.484 55.466 54.000 -0.030 0.000 0.841 341 D CB -0.192 40.591 40.800 -0.028 0.000 0.953 341 D HN 0.462 nan 8.370 nan 0.000 0.478 342 A N 0.260 123.059 122.820 -0.036 0.000 1.970 342 A HA -0.024 4.293 4.320 -0.004 0.000 0.216 342 A C 2.267 179.812 177.584 -0.065 0.000 1.170 342 A CA 0.435 52.453 52.037 -0.031 0.000 0.645 342 A CB -0.446 18.560 19.000 0.010 0.000 0.816 342 A HN 0.167 nan 8.150 nan 0.000 0.447 343 I N -1.246 119.255 120.570 -0.114 0.000 2.315 343 I HA -0.094 4.074 4.170 -0.004 0.000 0.248 343 I C 0.911 177.011 176.117 -0.029 0.000 1.117 343 I CA 0.906 62.148 61.300 -0.097 0.000 1.404 343 I CB -0.107 37.834 38.000 -0.099 0.000 1.071 343 I HN 0.382 nan 8.210 nan 0.000 0.419 344 N N 0.000 118.688 118.700 -0.020 0.000 1.763 344 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 344 N CA 0.000 53.051 53.050 0.002 0.000 0.885 344 N CB 0.000 38.500 38.487 0.022 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667