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 2qc8_1_F DATA FIRST_RESID 10 DATA SEQUENCE NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS EPKCVEELPE DATA SEQUENCE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC EVFKYNRRPA DATA SEQUENCE ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGTDGHPFGW PSNGFPGPQG DATA SEQUENCE PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP AQWEFQIGPC DATA SEQUENCE EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG AGCHTNFSTK DATA SEQUENCE AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR LTGFHETSNI DATA SEQUENCE NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF SVTEALIRTC DATA SEQUENCE LLNETG 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.495 175.510 -0.025 0.000 1.280 10 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 10 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 11 K N 0.893 121.267 120.400 -0.044 0.000 2.366 11 K HA 0.070 4.389 4.320 -0.000 0.000 0.198 11 K C 1.619 178.203 176.600 -0.028 0.000 1.044 11 K CA 0.910 57.164 56.287 -0.054 0.000 0.973 11 K CB -0.214 32.224 32.500 -0.104 0.000 0.767 11 K HN 0.676 nan 8.250 nan 0.000 0.475 12 G N 1.724 110.514 108.800 -0.016 0.000 2.408 12 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 12 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 12 G C 1.649 176.560 174.900 0.019 0.000 1.150 12 G CA 0.267 45.364 45.100 -0.005 0.000 0.776 12 G HN 0.160 nan 8.290 nan 0.000 0.542 13 I N 0.489 121.082 120.570 0.039 0.000 2.142 13 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 13 I C 2.658 178.882 176.117 0.178 0.000 1.078 13 I CA 1.504 62.862 61.300 0.098 0.000 1.343 13 I CB -0.282 37.781 38.000 0.105 0.000 1.046 13 I HN 0.112 nan 8.210 nan 0.000 0.405 14 K N 0.769 121.237 120.400 0.113 0.000 2.074 14 K HA -0.302 4.017 4.320 -0.000 0.000 0.209 14 K C 2.298 178.976 176.600 0.130 0.000 1.048 14 K CA 1.865 58.223 56.287 0.118 0.000 0.926 14 K CB -0.106 32.405 32.500 0.019 0.000 0.713 14 K HN 0.097 nan 8.250 nan 0.000 0.444 15 Q N 0.669 120.506 119.800 0.061 0.000 2.181 15 Q HA -0.103 4.236 4.340 -0.000 0.000 0.205 15 Q C 1.845 177.866 176.000 0.035 0.000 0.980 15 Q CA 1.367 57.190 55.803 0.033 0.000 0.862 15 Q CB -0.178 28.560 28.738 -0.000 0.000 0.905 15 Q HN 0.219 nan 8.270 nan 0.000 0.429 16 V N -0.264 119.665 119.914 0.025 0.000 2.358 16 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 16 V C 1.695 177.738 176.094 -0.085 0.000 1.047 16 V CA 1.875 64.139 62.300 -0.061 0.000 1.035 16 V CB -0.709 31.029 31.823 -0.142 0.000 0.658 16 V HN 0.370 nan 8.190 nan 0.000 0.452 17 Y N -1.276 119.019 120.300 -0.009 0.000 2.242 17 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 17 Y C 2.558 178.458 175.900 -0.001 0.000 1.137 17 Y CA 1.192 59.290 58.100 -0.004 0.000 1.181 17 Y CB -0.331 38.127 38.460 -0.004 0.000 0.989 17 Y HN 0.144 nan 8.280 nan 0.000 0.527 18 M N -0.964 118.726 119.600 0.150 0.000 2.394 18 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 18 M C 1.887 178.215 176.300 0.047 0.000 1.073 18 M CA 1.099 56.450 55.300 0.085 0.000 1.111 18 M CB -1.059 31.576 32.600 0.060 0.000 1.401 18 M HN 0.094 nan 8.290 nan 0.000 0.448 19 S N 0.632 116.347 115.700 0.026 0.000 2.515 19 S HA 0.115 4.584 4.470 -0.000 0.000 0.231 19 S C 0.948 175.550 174.600 0.004 0.000 0.987 19 S CA 0.110 58.313 58.200 0.005 0.000 0.936 19 S CB -0.346 62.845 63.200 -0.015 0.000 0.766 19 S HN 0.395 nan 8.310 nan 0.000 0.528 20 L N 3.649 124.880 121.223 0.013 0.000 2.455 20 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 20 L C -2.039 174.846 176.870 0.025 0.000 1.174 20 L CA -1.578 53.270 54.840 0.013 0.000 0.869 20 L CB -0.272 41.805 42.059 0.029 0.000 1.130 20 L HN 0.017 nan 8.230 nan 0.000 0.474 21 P HA 0.003 nan 4.420 nan 0.000 0.271 21 P C -0.231 177.086 177.300 0.028 0.000 1.220 21 P CA -0.318 62.796 63.100 0.022 0.000 0.768 21 P CB 0.708 32.417 31.700 0.015 0.000 0.848 22 Q N 2.405 122.225 119.800 0.033 0.000 2.432 22 Q HA 0.198 4.538 4.340 -0.000 0.000 0.205 22 Q C 0.881 176.899 176.000 0.029 0.000 0.945 22 Q CA 0.388 56.212 55.803 0.036 0.000 0.924 22 Q CB -0.209 28.555 28.738 0.043 0.000 1.016 22 Q HN 0.586 nan 8.270 nan 0.000 0.503 23 G N 0.581 109.396 108.800 0.025 0.000 2.568 23 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.222 23 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.222 23 G C 0.086 174.998 174.900 0.019 0.000 1.321 23 G CA 0.016 45.128 45.100 0.020 0.000 0.893 23 G HN 0.116 nan 8.290 nan 0.000 0.569 24 E N 0.827 121.036 120.200 0.015 0.000 2.216 24 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 24 E C 1.337 177.946 176.600 0.014 0.000 0.988 24 E CA 1.363 57.771 56.400 0.013 0.000 0.834 24 E CB -0.093 29.613 29.700 0.009 0.000 0.772 24 E HN 0.516 nan 8.360 nan 0.000 0.479 25 K N 0.702 121.111 120.400 0.015 0.000 2.380 25 K HA 0.239 4.559 4.320 -0.000 0.000 0.267 25 K C 0.052 176.666 176.600 0.024 0.000 0.990 25 K CA 0.050 56.346 56.287 0.015 0.000 0.946 25 K CB 0.903 33.411 32.500 0.014 0.000 0.937 25 K HN 0.025 nan 8.250 nan 0.000 0.491 26 V N 2.183 122.111 119.914 0.024 0.000 2.823 26 V HA 0.250 4.370 4.120 -0.000 0.000 0.312 26 V C -0.352 175.769 176.094 0.046 0.000 1.072 26 V CA -0.984 61.338 62.300 0.037 0.000 0.937 26 V CB 2.062 33.905 31.823 0.034 0.000 1.013 26 V HN 0.612 nan 8.190 nan 0.000 0.430 27 Q N 2.129 121.970 119.800 0.069 0.000 2.282 27 Q HA 0.795 5.135 4.340 -0.000 0.000 0.260 27 Q C -0.533 175.540 176.000 0.122 0.000 0.964 27 Q CA -0.545 55.312 55.803 0.090 0.000 0.880 27 Q CB 2.279 31.079 28.738 0.103 0.000 1.286 27 Q HN 0.905 nan 8.270 nan 0.000 0.445 28 A N 3.117 126.030 122.820 0.155 0.000 2.332 28 A HA 0.544 4.864 4.320 -0.000 0.000 0.300 28 A C -0.984 176.818 177.584 0.364 0.000 1.153 28 A CA -0.622 51.553 52.037 0.230 0.000 0.764 28 A CB 0.829 19.986 19.000 0.262 0.000 1.174 28 A HN 0.832 nan 8.150 nan 0.000 0.467 29 M N 3.339 123.131 119.600 0.320 0.000 2.080 29 M HA 0.519 4.998 4.480 -0.000 0.000 0.350 29 M C -1.737 174.789 176.300 0.376 0.000 1.173 29 M CA -0.360 55.151 55.300 0.351 0.000 1.052 29 M CB 0.339 33.085 32.600 0.244 0.000 1.577 29 M HN 0.640 nan 8.290 nan 0.000 0.455 30 Y N 5.402 125.858 120.300 0.261 0.000 2.313 30 Y HA 0.493 5.043 4.550 -0.000 0.000 0.332 30 Y C -0.320 175.696 175.900 0.193 0.000 1.071 30 Y CA -0.485 57.781 58.100 0.276 0.000 1.169 30 Y CB 0.786 39.509 38.460 0.438 0.000 1.192 30 Y HN 0.558 nan 8.280 nan 0.000 0.487 31 I N 3.960 124.624 120.570 0.157 0.000 2.474 31 I HA 0.443 4.613 4.170 -0.000 0.000 0.294 31 I C -0.959 175.231 176.117 0.121 0.000 1.005 31 I CA -0.616 60.610 61.300 -0.123 0.000 1.113 31 I CB 1.253 38.966 38.000 -0.479 0.000 1.289 31 I HN 0.722 nan 8.210 nan 0.000 0.436 32 W N 5.146 126.292 121.300 -0.256 0.000 3.042 32 W HA 0.796 5.456 4.660 -0.000 0.000 0.342 32 W C -2.107 174.232 176.519 -0.300 0.000 1.240 32 W CA -1.047 56.133 57.345 -0.277 0.000 1.166 32 W CB 0.366 29.642 29.460 -0.307 0.000 1.469 32 W HN 0.102 nan 8.180 nan 0.000 0.579 33 I N 3.260 123.757 120.570 -0.123 0.000 2.353 33 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 33 I C 0.425 176.518 176.117 -0.039 0.000 0.992 33 I CA -0.317 60.838 61.300 -0.243 0.000 1.268 33 I CB 0.694 38.454 38.000 -0.399 0.000 1.387 33 I HN 0.529 nan 8.210 nan 0.000 0.478 34 D N 4.198 124.554 120.400 -0.074 0.000 2.469 34 D HA 0.166 4.806 4.640 -0.000 0.000 0.278 34 D C 1.405 177.745 176.300 0.066 0.000 1.231 34 D CA -0.401 53.617 54.000 0.030 0.000 1.075 34 D CB 0.133 40.909 40.800 -0.041 0.000 1.121 34 D HN 0.519 nan 8.370 nan 0.000 0.571 35 G N -1.954 106.898 108.800 0.086 0.000 2.509 35 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 35 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 35 G C 1.375 176.309 174.900 0.057 0.000 1.124 35 G CA 1.309 46.456 45.100 0.078 0.000 0.776 35 G HN 0.690 nan 8.290 nan 0.000 0.547 36 T N -2.771 111.811 114.554 0.047 0.000 3.067 36 T HA 0.299 4.649 4.350 -0.000 0.000 0.261 36 T C 2.140 176.883 174.700 0.071 0.000 1.110 36 T CA 1.053 63.184 62.100 0.051 0.000 1.113 36 T CB -0.172 68.721 68.868 0.042 0.000 0.917 36 T HN 1.220 nan 8.240 nan 0.000 0.499 37 G N 1.084 109.925 108.800 0.069 0.000 2.196 37 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.268 37 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.268 37 G C 0.644 175.658 174.900 0.191 0.000 0.975 37 G CA 0.729 45.890 45.100 0.101 0.000 0.648 37 G HN 0.622 nan 8.290 nan 0.000 0.538 38 E N -0.723 119.586 120.200 0.182 0.000 2.441 38 E HA 0.270 4.620 4.350 -0.000 0.000 0.212 38 E C 1.541 178.292 176.600 0.252 0.000 0.840 38 E CA 0.163 56.740 56.400 0.294 0.000 1.143 38 E CB 0.599 30.430 29.700 0.218 0.000 1.153 38 E HN 0.437 nan 8.360 nan 0.000 0.539 39 G N 1.639 110.492 108.800 0.089 0.000 2.390 39 G HA2 0.467 4.427 3.960 -0.000 0.000 0.270 39 G HA3 0.467 4.427 3.960 -0.000 0.000 0.270 39 G C -0.480 174.373 174.900 -0.078 0.000 1.211 39 G CA -0.386 44.711 45.100 -0.004 0.000 0.842 39 G HN -0.055 nan 8.290 nan 0.000 0.519 40 L N 2.348 123.524 121.223 -0.079 0.000 2.325 40 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 40 L C 0.281 176.954 176.870 -0.329 0.000 1.054 40 L CA -0.946 53.809 54.840 -0.141 0.000 0.804 40 L CB 1.419 43.575 42.059 0.162 0.000 1.200 40 L HN 0.378 nan 8.230 nan 0.000 0.436 41 R N 1.758 121.829 120.500 -0.715 0.000 2.854 41 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 41 R C -1.022 174.562 176.300 -1.193 0.000 0.994 41 R CA -0.571 54.904 56.100 -1.042 0.000 0.945 41 R CB 2.076 31.370 30.300 -1.676 0.000 1.194 41 R HN 0.875 nan 8.270 nan 0.000 0.476 42 C N -0.994 117.788 119.300 -0.863 0.000 3.307 42 C HA 0.814 5.274 4.460 -0.000 0.000 0.333 42 C C -1.323 173.596 174.990 -0.118 0.000 1.291 42 C CA -0.960 57.771 59.018 -0.478 0.000 1.273 42 C CB 2.102 29.726 27.740 -0.195 0.000 1.580 42 C HN 0.991 nan 8.230 nan 0.000 0.481 43 K N 0.547 121.047 120.400 0.167 0.000 2.578 43 K HA 0.821 5.141 4.320 -0.000 0.000 0.287 43 K C -1.302 175.527 176.600 0.381 0.000 1.010 43 K CA -0.288 56.126 56.287 0.211 0.000 0.889 43 K CB 1.664 34.246 32.500 0.137 0.000 1.514 43 K HN 0.744 nan 8.250 nan 0.000 0.424 44 T N 1.172 115.952 114.554 0.377 0.000 2.863 44 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 44 T C -0.959 173.938 174.700 0.327 0.000 1.009 44 T CA -0.978 61.336 62.100 0.357 0.000 0.989 44 T CB 1.084 70.082 68.868 0.217 0.000 1.004 44 T HN 0.691 nan 8.240 nan 0.000 0.455 45 R N 0.216 120.774 120.500 0.096 0.000 2.837 45 R HA 0.733 5.073 4.340 -0.000 0.000 0.271 45 R C -1.206 175.045 176.300 -0.081 0.000 0.993 45 R CA -0.857 55.142 56.100 -0.168 0.000 0.931 45 R CB 0.942 30.738 30.300 -0.840 0.000 1.206 45 R HN 0.441 nan 8.270 nan 0.000 0.474 46 T N 2.875 117.378 114.554 -0.086 0.000 2.845 46 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 46 T C 0.037 174.695 174.700 -0.069 0.000 0.980 46 T CA -0.498 61.577 62.100 -0.042 0.000 1.071 46 T CB 0.624 69.479 68.868 -0.022 0.000 0.941 46 T HN 0.289 nan 8.240 nan 0.000 0.487 47 L N 2.204 123.407 121.223 -0.033 0.000 2.330 47 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 47 L C 0.793 177.652 176.870 -0.018 0.000 1.013 47 L CA -1.029 53.791 54.840 -0.034 0.000 0.816 47 L CB 1.407 43.459 42.059 -0.012 0.000 1.287 47 L HN 0.495 nan 8.230 nan 0.000 0.435 48 D N 0.032 120.420 120.400 -0.020 0.000 2.219 48 D HA -0.043 4.596 4.640 -0.000 0.000 0.205 48 D C 0.576 176.873 176.300 -0.004 0.000 0.970 48 D CA 0.927 54.919 54.000 -0.012 0.000 0.851 48 D CB 0.284 41.075 40.800 -0.014 0.000 0.943 48 D HN 0.580 nan 8.370 nan 0.000 0.488 49 S N -1.376 114.323 115.700 -0.002 0.000 2.625 49 S HA 0.291 4.761 4.470 -0.000 0.000 0.271 49 S C -0.720 173.884 174.600 0.006 0.000 1.161 49 S CA -1.090 57.112 58.200 0.003 0.000 0.820 49 S CB 2.447 65.647 63.200 -0.000 0.000 1.137 49 S HN -0.033 nan 8.310 nan 0.000 0.470 50 E N 2.291 122.496 120.200 0.008 0.000 2.299 50 E HA 0.297 4.647 4.350 -0.000 0.000 0.272 50 E C -2.182 174.420 176.600 0.003 0.000 1.043 50 E CA -1.866 54.540 56.400 0.010 0.000 0.895 50 E CB 0.404 30.110 29.700 0.010 0.000 1.011 50 E HN 0.386 nan 8.360 nan 0.000 0.432 51 P HA 0.129 nan 4.420 nan 0.000 0.279 51 P C -0.637 176.655 177.300 -0.014 0.000 1.239 51 P CA -0.255 62.843 63.100 -0.004 0.000 0.789 51 P CB 1.438 33.136 31.700 -0.002 0.000 0.933 52 K N 0.704 121.093 120.400 -0.019 0.000 2.348 52 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 52 K C 0.414 176.991 176.600 -0.039 0.000 1.052 52 K CA 0.593 56.864 56.287 -0.027 0.000 1.004 52 K CB 0.032 32.519 32.500 -0.022 0.000 0.873 52 K HN 0.650 nan 8.250 nan 0.000 0.523 53 C N -2.751 116.527 119.300 -0.036 0.000 2.779 53 C HA 0.439 4.899 4.460 -0.000 0.000 0.314 53 C C 1.746 176.708 174.990 -0.047 0.000 1.231 53 C CA -1.321 57.669 59.018 -0.046 0.000 1.652 53 C CB 1.033 28.753 27.740 -0.034 0.000 2.198 53 C HN 0.035 nan 8.230 nan 0.000 0.483 54 V N 1.164 121.041 119.914 -0.062 0.000 2.469 54 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 54 V C 2.239 178.314 176.094 -0.032 0.000 1.064 54 V CA 2.592 64.856 62.300 -0.061 0.000 1.066 54 V CB -0.581 31.198 31.823 -0.074 0.000 0.667 54 V HN 1.008 nan 8.190 nan 0.000 0.461 55 E N 0.029 120.217 120.200 -0.020 0.000 2.268 55 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 55 E C 2.066 178.667 176.600 0.001 0.000 0.995 55 E CA 1.162 57.559 56.400 -0.005 0.000 0.836 55 E CB -0.201 29.497 29.700 -0.004 0.000 0.763 55 E HN 0.724 nan 8.360 nan 0.000 0.491 56 E N 0.070 120.267 120.200 -0.005 0.000 2.265 56 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 56 E C -0.034 176.574 176.600 0.014 0.000 0.996 56 E CA 0.192 56.593 56.400 0.002 0.000 0.832 56 E CB 0.019 29.716 29.700 -0.004 0.000 0.756 56 E HN 0.234 nan 8.360 nan 0.000 0.491 57 L N 3.055 124.288 121.223 0.016 0.000 2.410 57 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 57 L C -1.889 175.036 176.870 0.092 0.000 1.152 57 L CA -1.829 53.038 54.840 0.046 0.000 0.855 57 L CB 0.082 42.139 42.059 -0.003 0.000 1.129 57 L HN -0.057 nan 8.230 nan 0.000 0.463 58 P HA 0.137 nan 4.420 nan 0.000 0.276 58 P C -0.650 176.796 177.300 0.244 0.000 1.244 58 P CA -0.579 62.595 63.100 0.122 0.000 0.801 58 P CB 0.726 32.451 31.700 0.042 0.000 1.006 59 E N -0.012 120.315 120.200 0.212 0.000 2.404 59 E HA 0.116 4.465 4.350 -0.000 0.000 0.261 59 E C -0.694 176.115 176.600 0.349 0.000 1.074 59 E CA 0.367 56.944 56.400 0.296 0.000 0.917 59 E CB 0.373 30.216 29.700 0.238 0.000 0.965 59 E HN 0.432 nan 8.360 nan 0.000 0.433 60 W N 1.569 122.939 121.300 0.118 0.000 3.163 60 W HA 0.316 4.975 4.660 -0.000 0.000 0.395 60 W C -1.354 175.134 176.519 -0.052 0.000 1.100 60 W CA -0.413 56.901 57.345 -0.052 0.000 1.134 60 W CB 0.678 29.946 29.460 -0.319 0.000 1.496 60 W HN 0.681 nan 8.180 nan 0.000 0.605 61 N N 0.519 119.043 118.700 -0.294 0.000 3.116 61 N HA 0.559 5.299 4.740 -0.000 0.000 0.244 61 N C -1.538 173.638 175.510 -0.556 0.000 1.485 61 N CA -0.404 52.417 53.050 -0.381 0.000 0.884 61 N CB 2.584 40.851 38.487 -0.366 0.000 1.415 61 N HN 0.420 nan 8.380 nan 0.000 0.524 62 F N -1.931 117.656 119.950 -0.605 0.000 2.789 62 F HA 0.477 5.004 4.527 -0.000 0.000 0.319 62 F C -1.279 174.347 175.800 -0.291 0.000 1.168 62 F CA -1.056 56.635 58.000 -0.515 0.000 0.934 62 F CB 0.799 39.414 39.000 -0.640 0.000 1.375 62 F HN 0.308 nan 8.300 nan 0.000 0.480 63 D N 1.031 121.384 120.400 -0.079 0.000 2.470 63 D HA 0.264 4.904 4.640 -0.000 0.000 0.226 63 D C 1.405 177.673 176.300 -0.052 0.000 1.196 63 D CA 0.482 54.417 54.000 -0.109 0.000 0.979 63 D CB 0.875 41.683 40.800 0.014 0.000 1.059 63 D HN 0.857 nan 8.370 nan 0.000 0.515 64 G N 2.244 110.792 108.800 -0.420 0.000 2.507 64 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.221 64 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.221 64 G C 1.458 176.372 174.900 0.024 0.000 1.119 64 G CA 1.179 46.167 45.100 -0.187 0.000 0.751 64 G HN 0.549 nan 8.290 nan 0.000 0.574 65 S N -0.619 115.069 115.700 -0.019 0.000 2.522 65 S HA 0.135 4.605 4.470 -0.000 0.000 0.227 65 S C 1.895 176.517 174.600 0.037 0.000 0.986 65 S CA 1.155 59.356 58.200 0.002 0.000 0.929 65 S CB 0.118 63.300 63.200 -0.029 0.000 0.769 65 S HN 0.112 nan 8.310 nan 0.000 0.529 66 S N 1.282 117.027 115.700 0.075 0.000 2.557 66 S HA 0.170 4.640 4.470 -0.000 0.000 0.223 66 S C 1.158 175.827 174.600 0.115 0.000 0.969 66 S CA 0.439 58.689 58.200 0.083 0.000 0.927 66 S CB 0.445 63.693 63.200 0.080 0.000 0.806 66 S HN 0.878 nan 8.310 nan 0.000 0.489 67 T N -1.133 113.521 114.554 0.167 0.000 3.170 67 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 67 T C 0.500 175.283 174.700 0.139 0.000 0.992 67 T CA -0.307 61.902 62.100 0.181 0.000 0.909 67 T CB -0.427 68.657 68.868 0.360 0.000 1.133 67 T HN 0.166 nan 8.240 nan 0.000 0.530 68 L N 0.339 121.622 121.223 0.099 0.000 3.717 68 L HA -0.259 4.081 4.340 -0.000 0.000 0.414 68 L C 0.898 177.820 176.870 0.086 0.000 1.228 68 L CA 0.819 55.702 54.840 0.072 0.000 0.918 68 L CB -1.621 40.471 42.059 0.055 0.000 1.865 68 L HN 0.526 nan 8.230 nan 0.000 0.922 69 Q N -1.465 118.398 119.800 0.104 0.000 2.245 69 Q HA 0.181 4.521 4.340 -0.000 0.000 0.250 69 Q C 0.665 176.697 176.000 0.052 0.000 0.830 69 Q CA 0.698 56.562 55.803 0.101 0.000 0.950 69 Q CB 1.290 30.137 28.738 0.181 0.000 1.124 69 Q HN 0.667 nan 8.270 nan 0.000 0.502 70 S N -0.947 114.764 115.700 0.018 0.000 2.752 70 S HA 0.428 4.897 4.470 -0.000 0.000 0.284 70 S C -1.293 173.288 174.600 -0.033 0.000 1.189 70 S CA -1.076 57.115 58.200 -0.015 0.000 0.835 70 S CB 1.677 64.844 63.200 -0.055 0.000 1.192 70 S HN -0.083 nan 8.310 nan 0.000 0.506 71 E N 0.274 120.436 120.200 -0.062 0.000 2.266 71 E HA 0.363 4.713 4.350 -0.000 0.000 0.277 71 E C 1.347 177.901 176.600 -0.076 0.000 1.018 71 E CA -0.123 56.237 56.400 -0.066 0.000 0.840 71 E CB 1.128 30.777 29.700 -0.085 0.000 1.082 71 E HN 0.881 nan 8.360 nan 0.000 0.395 72 G N 2.241 111.006 108.800 -0.058 0.000 2.556 72 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.220 72 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.220 72 G C 1.421 176.278 174.900 -0.072 0.000 1.156 72 G CA 1.588 46.654 45.100 -0.057 0.000 0.766 72 G HN 0.534 nan 8.290 nan 0.000 0.583 73 S N -0.769 114.885 115.700 -0.076 0.000 2.522 73 S HA 0.071 4.541 4.470 -0.000 0.000 0.227 73 S C 1.201 175.738 174.600 -0.104 0.000 0.986 73 S CA 0.869 59.021 58.200 -0.080 0.000 0.929 73 S CB 0.102 63.258 63.200 -0.074 0.000 0.769 73 S HN 0.287 nan 8.310 nan 0.000 0.529 74 N N 0.975 119.597 118.700 -0.131 0.000 2.672 74 N HA 0.288 5.027 4.740 -0.000 0.000 0.295 74 N C 0.334 175.749 175.510 -0.160 0.000 1.924 74 N CA 0.250 53.200 53.050 -0.166 0.000 0.851 74 N CB 0.820 39.151 38.487 -0.260 0.000 1.281 74 N HN 0.297 nan 8.380 nan 0.000 0.494 75 S N -1.540 114.072 115.700 -0.147 0.000 2.456 75 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 75 S C 0.241 174.690 174.600 -0.252 0.000 1.035 75 S CA -0.087 58.013 58.200 -0.167 0.000 0.940 75 S CB -0.076 63.042 63.200 -0.137 0.000 0.799 75 S HN 0.240 nan 8.310 nan 0.000 0.508 76 D N 2.442 122.686 120.400 -0.262 0.000 2.583 76 D HA 0.238 4.878 4.640 -0.000 0.000 0.232 76 D C -0.197 175.834 176.300 -0.447 0.000 1.128 76 D CA 1.130 54.902 54.000 -0.379 0.000 0.859 76 D CB 0.102 40.698 40.800 -0.341 0.000 1.169 76 D HN 0.340 nan 8.370 nan 0.000 0.481 77 M N 1.259 120.445 119.600 -0.689 0.000 2.572 77 M HA 0.332 4.812 4.480 -0.000 0.000 0.299 77 M C -0.883 175.097 176.300 -0.532 0.000 1.205 77 M CA -0.985 53.951 55.300 -0.606 0.000 0.876 77 M CB 1.726 33.836 32.600 -0.817 0.000 1.728 77 M HN 0.222 nan 8.290 nan 0.000 0.458 78 Y N 1.576 121.794 120.300 -0.136 0.000 2.299 78 Y HA 0.481 5.030 4.550 -0.000 0.000 0.326 78 Y C -0.313 175.640 175.900 0.088 0.000 1.164 78 Y CA -0.299 57.805 58.100 0.007 0.000 1.234 78 Y CB 0.717 39.238 38.460 0.101 0.000 1.219 78 Y HN 0.438 nan 8.280 nan 0.000 0.497 79 L N 3.927 125.304 121.223 0.258 0.000 2.316 79 L HA 0.484 4.824 4.340 -0.000 0.000 0.280 79 L C -1.085 175.998 176.870 0.356 0.000 1.006 79 L CA -0.725 54.263 54.840 0.247 0.000 0.836 79 L CB 1.153 43.310 42.059 0.164 0.000 1.221 79 L HN 0.330 nan 8.230 nan 0.000 0.418 80 V N 4.858 124.976 119.914 0.340 0.000 2.347 80 V HA 0.324 4.444 4.120 -0.000 0.000 0.280 80 V C -2.042 174.172 176.094 0.200 0.000 1.021 80 V CA -1.918 60.552 62.300 0.282 0.000 0.847 80 V CB 1.404 33.412 31.823 0.307 0.000 0.990 80 V HN 0.536 nan 8.190 nan 0.000 0.444 81 P HA 0.076 nan 4.420 nan 0.000 0.261 81 P C 0.235 177.563 177.300 0.047 0.000 1.173 81 P CA 0.543 63.655 63.100 0.021 0.000 0.760 81 P CB 0.964 32.643 31.700 -0.035 0.000 0.783 82 A N 2.979 125.822 122.820 0.038 0.000 1.964 82 A HA 0.640 4.960 4.320 -0.000 0.000 0.198 82 A C 0.515 178.125 177.584 0.042 0.000 1.599 82 A CA 0.925 52.995 52.037 0.056 0.000 0.968 82 A CB -0.013 19.032 19.000 0.075 0.000 1.029 82 A HN 0.557 nan 8.150 nan 0.000 0.508 83 A N -0.361 122.487 122.820 0.047 0.000 2.455 83 A HA 0.713 5.033 4.320 -0.000 0.000 0.300 83 A C -0.844 176.720 177.584 -0.034 0.000 1.040 83 A CA -0.193 51.843 52.037 -0.002 0.000 0.697 83 A CB 0.956 20.015 19.000 0.099 0.000 1.265 83 A HN 0.450 nan 8.150 nan 0.000 0.407 84 M N 2.213 121.674 119.600 -0.231 0.000 2.364 84 M HA 0.816 5.296 4.480 -0.000 0.000 0.334 84 M C -1.962 174.060 176.300 -0.463 0.000 1.107 84 M CA -0.401 54.787 55.300 -0.187 0.000 0.988 84 M CB 0.967 33.477 32.600 -0.150 0.000 1.673 84 M HN 0.676 nan 8.290 nan 0.000 0.441 85 F N 1.357 121.280 119.950 -0.045 0.000 2.650 85 F HA 0.572 5.099 4.527 -0.000 0.000 0.320 85 F C -0.245 175.548 175.800 -0.010 0.000 1.091 85 F CA -0.951 57.023 58.000 -0.042 0.000 0.962 85 F CB 1.649 40.619 39.000 -0.048 0.000 1.363 85 F HN 0.442 nan 8.300 nan 0.000 0.482 86 R N 0.624 121.235 120.500 0.185 0.000 2.490 86 R HA 0.162 4.502 4.340 -0.000 0.000 0.280 86 R C -0.946 175.481 176.300 0.212 0.000 1.077 86 R CA -0.532 55.645 56.100 0.128 0.000 1.065 86 R CB 0.367 30.648 30.300 -0.033 0.000 1.003 86 R HN 0.413 nan 8.270 nan 0.000 0.470 87 D N 3.866 124.400 120.400 0.224 0.000 2.339 87 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 87 D C -1.585 174.773 176.300 0.096 0.000 1.183 87 D CA -2.126 51.987 54.000 0.188 0.000 0.859 87 D CB 1.413 42.339 40.800 0.211 0.000 1.067 87 D HN 0.268 nan 8.370 nan 0.000 0.484 88 P HA 0.007 nan 4.420 nan 0.000 0.240 88 P C 0.967 177.900 177.300 -0.612 0.000 1.190 88 P CA 0.315 63.103 63.100 -0.520 0.000 0.781 88 P CB 0.086 31.420 31.700 -0.610 0.000 0.931 89 F N 0.199 120.128 119.950 -0.034 0.000 2.530 89 F HA 0.243 4.770 4.527 -0.000 0.000 0.292 89 F C 2.490 178.273 175.800 -0.030 0.000 1.109 89 F CA 0.667 58.644 58.000 -0.038 0.000 1.450 89 F CB -0.432 38.568 39.000 0.001 0.000 1.114 89 F HN -0.201 nan 8.300 nan 0.000 0.560 90 R N -0.458 120.128 120.500 0.142 0.000 2.316 90 R HA 0.224 4.564 4.340 -0.000 0.000 0.201 90 R C -0.135 176.198 176.300 0.055 0.000 0.888 90 R CA -0.021 56.142 56.100 0.105 0.000 1.041 90 R CB 0.506 30.893 30.300 0.144 0.000 1.115 90 R HN -0.040 nan 8.270 nan 0.000 0.559 91 K N 0.534 120.955 120.400 0.034 0.000 5.402 91 K HA -0.113 4.207 4.320 -0.000 0.000 0.866 91 K C -1.431 175.282 176.600 0.189 0.000 2.559 91 K CA 0.204 56.536 56.287 0.075 0.000 1.526 91 K CB -0.331 32.175 32.500 0.010 0.000 2.543 91 K HN 0.028 nan 8.250 nan 0.000 0.241 92 D N 1.945 122.506 120.400 0.268 0.000 2.472 92 D HA 0.038 4.678 4.640 -0.000 0.000 0.237 92 D C -1.597 174.767 176.300 0.107 0.000 1.141 92 D CA -0.524 53.573 54.000 0.162 0.000 0.875 92 D CB 0.471 41.346 40.800 0.124 0.000 1.192 92 D HN 0.209 nan 8.370 nan 0.000 0.450 93 P HA 0.134 nan 4.420 nan 0.000 0.274 93 P C -0.544 176.801 177.300 0.075 0.000 1.673 93 P CA -0.373 62.767 63.100 0.067 0.000 1.193 93 P CB 0.511 32.238 31.700 0.045 0.000 1.571 94 N N 1.625 120.386 118.700 0.102 0.000 2.513 94 N HA 0.213 4.953 4.740 -0.000 0.000 0.274 94 N C 0.235 175.822 175.510 0.129 0.000 1.189 94 N CA 0.132 53.249 53.050 0.113 0.000 0.975 94 N CB 1.094 39.657 38.487 0.125 0.000 1.157 94 N HN -0.003 nan 8.380 nan 0.000 0.465 95 K N 1.408 121.886 120.400 0.130 0.000 2.371 95 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 95 K C -0.415 176.277 176.600 0.154 0.000 0.934 95 K CA -0.524 55.837 56.287 0.124 0.000 0.798 95 K CB 1.987 34.532 32.500 0.075 0.000 1.204 95 K HN 0.385 nan 8.250 nan 0.000 0.427 96 L N 1.624 122.950 121.223 0.172 0.000 2.309 96 L HA 0.557 4.897 4.340 -0.000 0.000 0.282 96 L C -0.414 176.527 176.870 0.118 0.000 1.036 96 L CA -1.212 53.726 54.840 0.163 0.000 0.806 96 L CB 1.584 43.768 42.059 0.208 0.000 1.220 96 L HN 0.148 nan 8.230 nan 0.000 0.429 97 V N 4.143 124.068 119.914 0.018 0.000 2.445 97 V HA 0.228 4.348 4.120 -0.000 0.000 0.283 97 V C -0.286 175.770 176.094 -0.063 0.000 1.014 97 V CA -0.471 61.780 62.300 -0.082 0.000 0.852 97 V CB 1.793 33.394 31.823 -0.371 0.000 1.021 97 V HN 0.464 nan 8.190 nan 0.000 0.435 98 L N 5.339 126.586 121.223 0.040 0.000 2.380 98 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 98 L C -0.128 176.773 176.870 0.053 0.000 1.138 98 L CA 0.845 55.722 54.840 0.062 0.000 0.832 98 L CB 0.649 42.802 42.059 0.157 0.000 1.124 98 L HN 0.788 nan 8.230 nan 0.000 0.454 99 C N 3.173 122.520 119.300 0.079 0.000 2.779 99 C HA 0.517 4.976 4.460 -0.000 0.000 0.314 99 C C -0.157 174.868 174.990 0.058 0.000 1.231 99 C CA -0.996 58.080 59.018 0.096 0.000 1.652 99 C CB 1.701 29.542 27.740 0.168 0.000 2.198 99 C HN 0.781 nan 8.230 nan 0.000 0.483 100 E N 0.622 120.845 120.200 0.038 0.000 2.266 100 E HA 0.478 4.828 4.350 -0.000 0.000 0.277 100 E C -0.992 175.531 176.600 -0.128 0.000 1.018 100 E CA -0.274 56.063 56.400 -0.105 0.000 0.840 100 E CB 1.369 30.978 29.700 -0.152 0.000 1.082 100 E HN 0.429 nan 8.360 nan 0.000 0.395 101 V N 4.025 123.786 119.914 -0.255 0.000 2.481 101 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 101 V C -0.488 175.340 176.094 -0.442 0.000 1.042 101 V CA -0.344 61.865 62.300 -0.150 0.000 0.928 101 V CB 0.259 32.093 31.823 0.019 0.000 0.986 101 V HN 0.489 nan 8.190 nan 0.000 0.462 102 F N 2.048 122.034 119.950 0.060 0.000 2.611 102 F HA 0.617 5.143 4.527 -0.000 0.000 0.324 102 F C 0.485 176.329 175.800 0.073 0.000 1.061 102 F CA -1.049 56.956 58.000 0.007 0.000 0.954 102 F CB 1.697 40.640 39.000 -0.095 0.000 1.301 102 F HN 0.297 nan 8.300 nan 0.000 0.482 103 K N 0.099 120.619 120.400 0.201 0.000 2.179 103 K HA 0.176 4.496 4.320 -0.000 0.000 0.238 103 K C 0.808 177.502 176.600 0.156 0.000 1.033 103 K CA -0.479 55.880 56.287 0.120 0.000 0.926 103 K CB 0.391 32.898 32.500 0.011 0.000 1.151 103 K HN 0.755 nan 8.250 nan 0.000 0.492 104 Y N 0.581 120.933 120.300 0.086 0.000 2.181 104 Y HA -0.276 4.273 4.550 -0.000 0.000 0.284 104 Y C 1.210 177.199 175.900 0.147 0.000 1.179 104 Y CA 1.695 59.849 58.100 0.090 0.000 1.179 104 Y CB -0.701 37.759 38.460 -0.000 0.000 0.973 104 Y HN 0.598 nan 8.280 nan 0.000 0.519 105 N N 0.770 118.963 118.700 -0.845 0.000 2.362 105 N HA 0.005 4.745 4.740 -0.000 0.000 0.204 105 N C 0.091 175.422 175.510 -0.297 0.000 1.166 105 N CA 0.334 53.035 53.050 -0.581 0.000 0.831 105 N CB -0.406 37.603 38.487 -0.796 0.000 1.008 105 N HN 0.566 nan 8.380 nan 0.000 0.472 106 R N -1.585 118.792 120.500 -0.206 0.000 4.000 106 R HA -0.196 4.144 4.340 -0.000 0.000 0.362 106 R C -0.502 175.675 176.300 -0.206 0.000 1.183 106 R CA 0.843 56.753 56.100 -0.317 0.000 1.011 106 R CB -1.562 28.474 30.300 -0.440 0.000 1.501 106 R HN 0.443 nan 8.270 nan 0.000 0.553 107 R N 0.945 121.390 120.500 -0.092 0.000 2.500 107 R HA 0.282 4.622 4.340 -0.000 0.000 0.277 107 R C -2.290 174.091 176.300 0.136 0.000 1.026 107 R CA -1.989 54.105 56.100 -0.011 0.000 1.058 107 R CB 0.431 30.684 30.300 -0.077 0.000 1.078 107 R HN -0.192 nan 8.270 nan 0.000 0.509 108 P HA -0.074 nan 4.420 nan 0.000 0.264 108 P C -0.709 176.509 177.300 -0.136 0.000 1.183 108 P CA 0.343 63.323 63.100 -0.200 0.000 0.763 108 P CB 0.475 32.030 31.700 -0.241 0.000 0.807 109 A N 3.520 126.228 122.820 -0.186 0.000 2.406 109 A HA 0.039 4.358 4.320 -0.000 0.000 0.243 109 A C 1.400 178.951 177.584 -0.054 0.000 1.082 109 A CA 0.039 52.033 52.037 -0.072 0.000 0.786 109 A CB -0.028 18.946 19.000 -0.043 0.000 1.029 109 A HN 0.516 nan 8.150 nan 0.000 0.495 110 E N 0.035 120.232 120.200 -0.005 0.000 2.153 110 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 110 E C 1.815 178.422 176.600 0.011 0.000 0.988 110 E CA 2.099 58.504 56.400 0.008 0.000 0.811 110 E CB -0.259 29.457 29.700 0.027 0.000 0.746 110 E HN 0.840 nan 8.360 nan 0.000 0.466 111 T N -1.499 113.063 114.554 0.013 0.000 3.188 111 T HA 0.067 4.417 4.350 -0.000 0.000 0.250 111 T C 0.503 175.193 174.700 -0.018 0.000 1.077 111 T CA -0.395 61.717 62.100 0.019 0.000 0.967 111 T CB -0.251 68.636 68.868 0.033 0.000 1.006 111 T HN -0.133 nan 8.240 nan 0.000 0.552 112 N N 1.576 120.234 118.700 -0.071 0.000 2.602 112 N HA 0.243 4.983 4.740 -0.000 0.000 0.238 112 N C 0.475 175.933 175.510 -0.087 0.000 1.084 112 N CA -0.550 52.415 53.050 -0.142 0.000 0.952 112 N CB 0.205 38.514 38.487 -0.297 0.000 1.244 112 N HN 0.407 nan 8.380 nan 0.000 0.512 113 L N 2.268 123.474 121.223 -0.028 0.000 2.554 113 L HA 0.241 4.581 4.340 -0.000 0.000 0.225 113 L C 2.237 179.042 176.870 -0.108 0.000 1.104 113 L CA -0.021 54.834 54.840 0.025 0.000 0.866 113 L CB -0.011 42.145 42.059 0.162 0.000 1.047 113 L HN 0.437 nan 8.230 nan 0.000 0.468 114 R N -0.334 119.905 120.500 -0.436 0.000 2.148 114 R HA -0.213 4.126 4.340 -0.000 0.000 0.227 114 R C 2.194 178.275 176.300 -0.366 0.000 1.103 114 R CA 1.364 56.930 56.100 -0.891 0.000 0.983 114 R CB -0.096 29.449 30.300 -1.258 0.000 0.874 114 R HN 0.348 nan 8.270 nan 0.000 0.451 115 H N -0.474 118.440 119.070 -0.260 0.000 2.270 115 H HA -0.049 4.506 4.556 -0.000 0.000 0.299 115 H C 1.701 176.992 175.328 -0.060 0.000 1.077 115 H CA 2.601 58.577 56.048 -0.120 0.000 1.294 115 H CB -0.178 29.543 29.762 -0.068 0.000 1.371 115 H HN 0.060 nan 8.280 nan 0.000 0.491 116 T N -0.758 113.813 114.554 0.028 0.000 2.788 116 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 116 T C 2.337 177.028 174.700 -0.014 0.000 1.044 116 T CA 1.219 63.328 62.100 0.016 0.000 1.139 116 T CB -0.877 68.027 68.868 0.059 0.000 0.867 116 T HN 0.539 nan 8.240 nan 0.000 0.454 117 C N 1.440 120.727 119.300 -0.022 0.000 2.429 117 C HA 0.008 4.468 4.460 -0.000 0.000 0.277 117 C C 2.716 177.708 174.990 0.004 0.000 1.262 117 C CA 0.794 59.822 59.018 0.017 0.000 1.733 117 C CB -0.904 26.871 27.740 0.058 0.000 2.010 117 C HN 0.495 nan 8.230 nan 0.000 0.483 118 K N 0.118 120.477 120.400 -0.069 0.000 2.057 118 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 118 K C 2.319 178.896 176.600 -0.040 0.000 1.049 118 K CA 1.432 57.688 56.287 -0.052 0.000 0.931 118 K CB -0.260 32.170 32.500 -0.117 0.000 0.714 118 K HN 0.551 nan 8.250 nan 0.000 0.440 119 R N 0.244 120.697 120.500 -0.079 0.000 2.120 119 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 119 R C 2.277 178.578 176.300 0.002 0.000 1.123 119 R CA 0.937 57.008 56.100 -0.049 0.000 0.975 119 R CB -0.147 30.119 30.300 -0.058 0.000 0.866 119 R HN 0.223 nan 8.270 nan 0.000 0.446 120 I N 0.552 121.136 120.570 0.023 0.000 2.193 120 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 120 I C 2.321 178.485 176.117 0.078 0.000 1.084 120 I CA 1.205 62.538 61.300 0.055 0.000 1.365 120 I CB -0.699 37.344 38.000 0.072 0.000 1.064 120 I HN 0.148 nan 8.210 nan 0.000 0.410 121 M N 0.456 120.113 119.600 0.095 0.000 2.144 121 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 121 M C 1.715 178.072 176.300 0.094 0.000 1.067 121 M CA 1.666 57.044 55.300 0.130 0.000 1.095 121 M CB -1.461 31.230 32.600 0.153 0.000 1.365 121 M HN 0.181 nan 8.290 nan 0.000 0.406 122 D N -0.199 120.236 120.400 0.058 0.000 2.219 122 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 122 D C 1.913 178.229 176.300 0.027 0.000 0.970 122 D CA 0.874 54.896 54.000 0.037 0.000 0.851 122 D CB -0.223 40.588 40.800 0.017 0.000 0.943 122 D HN 0.365 nan 8.370 nan 0.000 0.488 123 M N -0.051 119.569 119.600 0.032 0.000 2.632 123 M HA -0.050 4.430 4.480 -0.000 0.000 0.256 123 M C 1.038 177.353 176.300 0.025 0.000 1.080 123 M CA 0.641 55.957 55.300 0.027 0.000 1.084 123 M CB 0.504 33.123 32.600 0.033 0.000 1.439 123 M HN -0.041 nan 8.290 nan 0.000 0.509 124 V N -5.328 114.605 119.914 0.032 0.000 3.172 124 V HA 0.252 4.372 4.120 -0.000 0.000 0.343 124 V C 1.211 177.285 176.094 -0.033 0.000 1.429 124 V CA -0.182 62.128 62.300 0.017 0.000 1.149 124 V CB -0.427 31.436 31.823 0.066 0.000 1.106 124 V HN 0.182 nan 8.190 nan 0.000 0.526 125 S N 1.808 117.479 115.700 -0.048 0.000 2.380 125 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 125 S C 1.635 175.980 174.600 -0.425 0.000 1.043 125 S CA 2.412 60.533 58.200 -0.132 0.000 1.038 125 S CB -0.637 62.526 63.200 -0.061 0.000 0.872 125 S HN 0.689 nan 8.310 nan 0.000 0.456 126 N N 1.281 119.805 118.700 -0.294 0.000 2.573 126 N HA -0.015 4.724 4.740 -0.000 0.000 0.187 126 N C 1.323 176.649 175.510 -0.306 0.000 1.107 126 N CA 0.620 53.480 53.050 -0.318 0.000 0.918 126 N CB -0.186 38.223 38.487 -0.130 0.000 0.966 126 N HN 0.613 nan 8.380 nan 0.000 0.448 127 Q N -0.752 118.892 119.800 -0.259 0.000 2.247 127 Q HA 0.121 4.460 4.340 -0.000 0.000 0.211 127 Q C -0.682 175.241 176.000 -0.128 0.000 0.861 127 Q CA -0.203 55.505 55.803 -0.159 0.000 0.949 127 Q CB 0.425 29.111 28.738 -0.085 0.000 1.115 127 Q HN 0.329 nan 8.270 nan 0.000 0.507 128 H N 0.394 119.441 119.070 -0.037 0.000 2.496 128 H HA -0.111 4.444 4.556 -0.000 0.000 0.323 128 H C -2.389 172.873 175.328 -0.109 0.000 1.054 128 H CA 0.440 56.472 56.048 -0.026 0.000 1.095 128 H CB -1.302 28.412 29.762 -0.080 0.000 1.595 128 H HN 0.326 nan 8.280 nan 0.000 0.388 129 P HA 0.001 nan 4.420 nan 0.000 0.271 129 P C 0.135 177.567 177.300 0.221 0.000 1.226 129 P CA 0.161 63.301 63.100 0.066 0.000 0.765 129 P CB 0.561 32.433 31.700 0.287 0.000 0.835 130 W N 3.732 124.904 121.300 -0.213 0.000 2.570 130 W HA 0.494 5.153 4.660 -0.000 0.000 0.337 130 W C -0.344 175.968 176.519 -0.345 0.000 1.067 130 W CA -0.442 56.816 57.345 -0.146 0.000 1.229 130 W CB 0.452 29.839 29.460 -0.121 0.000 1.355 130 W HN 0.253 nan 8.180 nan 0.000 0.555 131 F N 0.635 120.757 119.950 0.287 0.000 2.577 131 F HA 0.752 5.278 4.527 -0.000 0.000 0.318 131 F C 0.701 176.508 175.800 0.012 0.000 1.065 131 F CA -1.216 56.879 58.000 0.158 0.000 0.929 131 F CB 2.260 41.330 39.000 0.116 0.000 1.237 131 F HN 0.318 nan 8.300 nan 0.000 0.468 132 G N 2.354 111.244 108.800 0.149 0.000 2.737 132 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 132 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 132 G C -1.475 173.433 174.900 0.013 0.000 1.482 132 G CA -0.678 44.427 45.100 0.009 0.000 1.017 132 G HN 0.461 nan 8.290 nan 0.000 0.529 133 M N 1.648 121.229 119.600 -0.031 0.000 2.383 133 M HA 0.380 4.860 4.480 -0.000 0.000 0.325 133 M C -0.570 175.643 176.300 -0.146 0.000 1.092 133 M CA -0.534 54.711 55.300 -0.092 0.000 0.961 133 M CB 2.847 35.353 32.600 -0.157 0.000 1.672 133 M HN 0.413 nan 8.290 nan 0.000 0.438 134 E N 2.421 122.512 120.200 -0.182 0.000 2.070 134 E HA 0.201 4.551 4.350 -0.000 0.000 0.261 134 E C -0.936 175.420 176.600 -0.407 0.000 0.926 134 E CA -0.523 55.729 56.400 -0.247 0.000 0.760 134 E CB 1.050 30.637 29.700 -0.188 0.000 1.133 134 E HN 0.344 nan 8.360 nan 0.000 0.420 135 Q N 3.175 122.609 119.800 -0.611 0.000 2.344 135 Q HA 0.073 4.413 4.340 -0.000 0.000 0.253 135 Q C -0.779 174.912 176.000 -0.514 0.000 1.050 135 Q CA 0.211 55.567 55.803 -0.746 0.000 0.912 135 Q CB 0.434 28.425 28.738 -1.246 0.000 1.258 135 Q HN 0.337 nan 8.270 nan 0.000 0.443 136 E N 3.233 123.257 120.200 -0.294 0.000 2.283 136 E HA 0.445 4.795 4.350 -0.000 0.000 0.271 136 E C -1.051 175.614 176.600 0.108 0.000 1.031 136 E CA -0.583 55.742 56.400 -0.125 0.000 0.868 136 E CB 0.918 30.525 29.700 -0.155 0.000 1.094 136 E HN 0.653 nan 8.360 nan 0.000 0.401 137 Y N -2.322 118.005 120.300 0.045 0.000 2.677 137 Y HA 0.494 5.044 4.550 -0.000 0.000 0.334 137 Y C -1.127 174.837 175.900 0.107 0.000 1.196 137 Y CA -1.142 57.051 58.100 0.156 0.000 1.059 137 Y CB 1.185 39.816 38.460 0.285 0.000 1.315 137 Y HN 0.212 nan 8.280 nan 0.000 0.455 138 T N 3.242 117.876 114.554 0.134 0.000 2.841 138 T HA 0.548 4.898 4.350 -0.000 0.000 0.283 138 T C -0.724 174.032 174.700 0.093 0.000 1.000 138 T CA -0.703 61.411 62.100 0.024 0.000 0.977 138 T CB 1.069 69.896 68.868 -0.067 0.000 0.979 138 T HN 0.620 nan 8.240 nan 0.000 0.446 139 L N 4.210 125.501 121.223 0.114 0.000 2.290 139 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 139 L C 0.095 176.966 176.870 0.002 0.000 1.078 139 L CA -0.425 54.459 54.840 0.073 0.000 0.815 139 L CB 0.460 42.577 42.059 0.095 0.000 1.162 139 L HN 0.348 nan 8.230 nan 0.000 0.435 140 M N 2.087 121.658 119.600 -0.048 0.000 2.535 140 M HA 0.403 4.883 4.480 -0.000 0.000 0.314 140 M C 0.341 176.634 176.300 -0.010 0.000 1.153 140 M CA -0.456 54.794 55.300 -0.083 0.000 0.924 140 M CB 1.729 34.259 32.600 -0.116 0.000 1.710 140 M HN 0.574 nan 8.290 nan 0.000 0.451 141 G N 0.488 109.305 108.800 0.028 0.000 2.594 141 G HA2 0.174 4.133 3.960 -0.000 0.000 0.243 141 G HA3 0.174 4.133 3.960 -0.000 0.000 0.243 141 G C 0.873 175.775 174.900 0.004 0.000 1.229 141 G CA -0.020 45.120 45.100 0.066 0.000 0.843 141 G HN 0.872 nan 8.290 nan 0.000 0.578 142 T N -0.272 114.285 114.554 0.006 0.000 2.802 142 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 142 T C 1.734 176.419 174.700 -0.023 0.000 1.062 142 T CA 2.198 64.287 62.100 -0.018 0.000 1.133 142 T CB -0.402 68.459 68.868 -0.012 0.000 0.852 142 T HN 0.680 nan 8.240 nan 0.000 0.485 143 D N -0.447 119.945 120.400 -0.013 0.000 2.324 143 D HA 0.204 4.843 4.640 -0.000 0.000 0.235 143 D C 1.460 177.745 176.300 -0.024 0.000 1.095 143 D CA 0.774 54.761 54.000 -0.022 0.000 0.871 143 D CB -0.977 39.810 40.800 -0.022 0.000 0.906 143 D HN 0.545 nan 8.370 nan 0.000 0.522 144 G N -0.083 108.698 108.800 -0.032 0.000 2.184 144 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 144 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 144 G C -0.055 174.812 174.900 -0.054 0.000 0.975 144 G CA 0.488 45.558 45.100 -0.050 0.000 0.642 144 G HN 0.706 nan 8.290 nan 0.000 0.536 145 H N 1.134 120.094 119.070 -0.184 0.000 2.457 145 H HA 0.584 5.140 4.556 -0.000 0.000 0.335 145 H C -2.383 172.739 175.328 -0.344 0.000 1.115 145 H CA -1.867 54.014 56.048 -0.278 0.000 1.219 145 H CB 1.723 31.361 29.762 -0.206 0.000 1.471 145 H HN 0.056 nan 8.280 nan 0.000 0.491 146 P HA -0.082 nan 4.420 nan 0.000 0.264 146 P C -0.559 176.446 177.300 -0.492 0.000 1.183 146 P CA 0.107 62.671 63.100 -0.893 0.000 0.763 146 P CB 0.077 30.628 31.700 -1.915 0.000 0.807 147 F N 3.123 122.893 119.950 -0.299 0.000 2.623 147 F HA 0.245 4.772 4.527 -0.000 0.000 0.383 147 F C 1.631 177.354 175.800 -0.128 0.000 1.077 147 F CA 1.911 59.831 58.000 -0.133 0.000 1.268 147 F CB -0.440 38.537 39.000 -0.038 0.000 1.053 147 F HN 0.694 nan 8.300 nan 0.000 0.571 148 G N 3.718 111.997 108.800 -0.869 0.000 2.267 148 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.257 148 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.257 148 G C 0.102 174.636 174.900 -0.611 0.000 0.998 148 G CA 0.032 44.526 45.100 -1.010 0.000 0.620 148 G HN 0.663 nan 8.290 nan 0.000 0.529 149 W N 2.019 122.982 121.300 -0.563 0.000 2.148 149 W HA 0.532 5.192 4.660 0.000 0.000 0.347 149 W C -1.611 174.791 176.519 -0.194 0.000 1.288 149 W CA -1.587 55.538 57.345 -0.367 0.000 1.252 149 W CB -0.546 28.611 29.460 -0.504 0.000 1.156 149 W HN 0.040 nan 8.180 nan 0.000 0.580 150 P HA -0.020 nan 4.420 nan 0.000 0.267 150 P C -0.243 177.125 177.300 0.113 0.000 1.200 150 P CA -0.104 63.026 63.100 0.049 0.000 0.772 150 P CB 0.632 32.349 31.700 0.028 0.000 0.855 151 S N 2.752 118.458 115.700 0.010 0.000 2.488 151 S HA 0.091 4.560 4.470 -0.000 0.000 0.278 151 S C 0.599 175.091 174.600 -0.180 0.000 1.259 151 S CA 0.058 58.207 58.200 -0.085 0.000 1.061 151 S CB -1.285 61.873 63.200 -0.070 0.000 0.910 151 S HN 0.515 nan 8.310 nan 0.000 0.491 152 N N 1.837 120.273 118.700 -0.440 0.000 2.800 152 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 152 N C -0.171 175.206 175.510 -0.222 0.000 1.078 152 N CA 1.548 54.379 53.050 -0.365 0.000 0.804 152 N CB -1.299 37.079 38.487 -0.181 0.000 1.135 152 N HN 0.827 nan 8.380 nan 0.000 0.565 153 G N -2.103 106.601 108.800 -0.158 0.000 2.788 153 G HA2 0.704 4.664 3.960 -0.000 0.000 0.293 153 G HA3 0.704 4.664 3.960 -0.000 0.000 0.293 153 G C -1.412 173.359 174.900 -0.214 0.000 1.392 153 G CA -0.818 44.235 45.100 -0.079 0.000 0.810 153 G HN 0.030 nan 8.290 nan 0.000 0.508 154 F N 0.986 120.984 119.950 0.080 0.000 2.522 154 F HA 0.587 5.114 4.527 -0.000 0.000 0.324 154 F C -1.590 174.080 175.800 -0.215 0.000 1.077 154 F CA -1.611 56.304 58.000 -0.140 0.000 0.944 154 F CB 2.428 41.434 39.000 0.010 0.000 1.175 154 F HN 0.232 nan 8.300 nan 0.000 0.468 155 P HA 0.262 nan 4.420 nan 0.000 0.289 155 P C -0.152 177.219 177.300 0.118 0.000 1.299 155 P CA -0.370 62.642 63.100 -0.146 0.000 0.766 155 P CB 0.479 31.947 31.700 -0.387 0.000 1.226 156 G N 0.069 108.991 108.800 0.203 0.000 2.614 156 G HA2 0.314 4.274 3.960 -0.000 0.000 0.239 156 G HA3 0.314 4.274 3.960 -0.000 0.000 0.239 156 G C -2.336 172.748 174.900 0.306 0.000 1.240 156 G CA -0.657 44.568 45.100 0.208 0.000 0.842 156 G HN 0.356 nan 8.290 nan 0.000 0.584 157 P HA 0.043 nan 4.420 nan 0.000 0.270 157 P C 0.176 177.543 177.300 0.112 0.000 1.227 157 P CA -0.088 62.992 63.100 -0.032 0.000 0.788 157 P CB 0.412 32.036 31.700 -0.127 0.000 0.926 158 Q N 0.071 119.871 119.800 -0.001 0.000 2.479 158 Q HA 0.310 4.649 4.340 -0.000 0.000 0.267 158 Q C 1.097 177.115 176.000 0.031 0.000 1.071 158 Q CA 1.092 56.999 55.803 0.174 0.000 0.935 158 Q CB -0.058 28.726 28.738 0.078 0.000 1.295 158 Q HN 0.820 nan 8.270 nan 0.000 0.476 159 G N 1.163 109.973 108.800 0.017 0.000 4.241 159 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.193 159 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.193 159 G C -1.744 173.077 174.900 -0.132 0.000 1.789 159 G CA -0.032 45.025 45.100 -0.071 0.000 1.025 159 G HN 0.607 nan 8.290 nan 0.000 0.346 160 P HA 0.294 nan 4.420 nan 0.000 0.255 160 P C 0.751 177.807 177.300 -0.407 0.000 1.248 160 P CA 0.570 63.430 63.100 -0.400 0.000 0.807 160 P CB -0.107 31.278 31.700 -0.525 0.000 1.150 161 Y N -1.592 118.681 120.300 -0.045 0.000 2.436 161 Y HA 0.080 4.630 4.550 -0.000 0.000 0.288 161 Y C 1.327 177.147 175.900 -0.135 0.000 1.112 161 Y CA -0.600 57.421 58.100 -0.132 0.000 1.220 161 Y CB -1.240 37.129 38.460 -0.151 0.000 1.073 161 Y HN -0.156 nan 8.280 nan 0.000 0.552 162 Y N 0.956 121.240 120.300 -0.028 0.000 2.721 162 Y HA 0.029 4.579 4.550 -0.000 0.000 0.329 162 Y C 0.849 176.699 175.900 -0.084 0.000 1.211 162 Y CA -0.672 57.386 58.100 -0.070 0.000 1.512 162 Y CB 0.048 38.492 38.460 -0.028 0.000 1.249 162 Y HN 0.327 nan 8.280 nan 0.000 0.549 163 C N 4.641 123.530 119.300 -0.686 0.000 4.165 163 C HA -0.196 4.264 4.460 -0.000 0.000 0.299 163 C C 1.195 176.054 174.990 -0.219 0.000 1.445 163 C CA 0.606 59.330 59.018 -0.489 0.000 2.029 163 C CB -2.446 24.930 27.740 -0.607 0.000 1.288 163 C HN 1.235 nan 8.230 nan 0.000 0.752 164 G N -0.602 108.083 108.800 -0.190 0.000 2.507 164 G HA2 0.500 4.459 3.960 -0.000 0.000 0.271 164 G HA3 0.500 4.459 3.960 -0.000 0.000 0.271 164 G C -0.658 174.215 174.900 -0.044 0.000 1.189 164 G CA 0.298 45.333 45.100 -0.109 0.000 0.859 164 G HN 0.975 nan 8.290 nan 0.000 0.542 165 V N 0.415 120.318 119.914 -0.018 0.000 2.709 165 V HA 0.920 5.040 4.120 -0.000 0.000 0.308 165 V C 0.135 176.244 176.094 0.025 0.000 1.062 165 V CA 0.854 63.170 62.300 0.027 0.000 0.901 165 V CB 1.338 33.179 31.823 0.030 0.000 1.003 165 V HN 2.130 nan 8.190 nan 0.000 0.425 166 G N 4.123 112.957 108.800 0.057 0.000 2.535 166 G HA2 0.433 4.393 3.960 -0.000 0.000 0.662 166 G HA3 0.433 4.393 3.960 -0.000 0.000 0.662 166 G C 0.359 175.316 174.900 0.095 0.000 1.417 166 G CA -0.209 44.927 45.100 0.060 0.000 0.866 166 G HN 1.831 nan 8.290 nan 0.000 0.647 167 A N 0.463 123.351 122.820 0.114 0.000 2.131 167 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 167 A C 1.821 179.537 177.584 0.219 0.000 1.158 167 A CA 2.376 54.511 52.037 0.164 0.000 0.665 167 A CB -0.254 18.822 19.000 0.126 0.000 0.795 167 A HN 1.262 nan 8.150 nan 0.000 0.460 168 D N -1.281 119.210 120.400 0.151 0.000 2.342 168 D HA 0.013 4.653 4.640 -0.000 0.000 0.221 168 D C 1.161 177.506 176.300 0.075 0.000 1.101 168 D CA 0.393 54.498 54.000 0.174 0.000 0.837 168 D CB -0.166 40.698 40.800 0.106 0.000 0.938 168 D HN 0.736 nan 8.370 nan 0.000 0.508 169 R N -1.043 119.418 120.500 -0.064 0.000 2.880 169 R HA 0.307 4.647 4.340 -0.000 0.000 0.156 169 R C 0.211 176.319 176.300 -0.320 0.000 0.884 169 R CA -0.154 55.847 56.100 -0.165 0.000 1.623 169 R CB 0.063 30.288 30.300 -0.124 0.000 1.687 169 R HN 0.013 nan 8.270 nan 0.000 0.538 170 A N 2.370 125.133 122.820 -0.095 0.000 2.506 170 A HA 0.536 4.856 4.320 -0.000 0.000 0.320 170 A C -1.374 176.423 177.584 0.354 0.000 1.424 170 A CA -0.379 51.721 52.037 0.104 0.000 1.044 170 A CB -0.259 18.880 19.000 0.232 0.000 1.140 170 A HN 0.251 nan 8.150 nan 0.000 0.538 171 Y N 0.944 121.506 120.300 0.436 0.000 2.434 171 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 171 Y C 1.236 177.554 175.900 0.697 0.000 0.965 171 Y CA -0.509 57.862 58.100 0.453 0.000 1.205 171 Y CB 1.044 39.690 38.460 0.310 0.000 1.121 171 Y HN 1.061 nan 8.280 nan 0.000 0.507 172 G N 2.520 111.733 108.800 0.687 0.000 2.140 172 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.211 172 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.211 172 G C 1.360 176.114 174.900 -0.244 0.000 1.013 172 G CA 0.184 45.443 45.100 0.265 0.000 0.705 172 G HN 0.629 nan 8.290 nan 0.000 0.508 173 R N 0.063 120.474 120.500 -0.149 0.000 2.127 173 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 173 R C 2.030 178.107 176.300 -0.371 0.000 1.134 173 R CA 1.911 57.755 56.100 -0.426 0.000 0.975 173 R CB -0.243 30.028 30.300 -0.049 0.000 0.865 173 R HN 0.430 nan 8.270 nan 0.000 0.447 174 D N 0.589 120.822 120.400 -0.279 0.000 2.149 174 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 174 D C 1.793 177.727 176.300 -0.610 0.000 1.001 174 D CA 1.417 55.218 54.000 -0.332 0.000 0.849 174 D CB -0.210 40.414 40.800 -0.292 0.000 0.939 174 D HN 0.240 nan 8.370 nan 0.000 0.449 175 I N 0.341 120.388 120.570 -0.871 0.000 2.179 175 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 175 I C 2.560 178.443 176.117 -0.390 0.000 1.088 175 I CA 0.711 61.557 61.300 -0.757 0.000 1.357 175 I CB -0.507 37.095 38.000 -0.663 0.000 1.051 175 I HN -0.106 nan 8.210 nan 0.000 0.409 176 V N 0.278 119.915 119.914 -0.462 0.000 2.343 176 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 176 V C 2.498 178.556 176.094 -0.060 0.000 1.051 176 V CA 1.672 63.791 62.300 -0.300 0.000 1.036 176 V CB -0.699 30.749 31.823 -0.626 0.000 0.654 176 V HN 0.406 nan 8.190 nan 0.000 0.451 177 E N 0.450 120.590 120.200 -0.100 0.000 2.047 177 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 177 E C 2.386 179.010 176.600 0.040 0.000 0.987 177 E CA 1.554 57.955 56.400 0.001 0.000 0.799 177 E CB -0.490 29.189 29.700 -0.035 0.000 0.752 177 E HN 0.570 nan 8.360 nan 0.000 0.449 178 A N 1.345 124.176 122.820 0.017 0.000 1.898 178 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 178 A C 2.139 179.753 177.584 0.049 0.000 1.181 178 A CA 1.641 53.719 52.037 0.068 0.000 0.620 178 A CB -0.845 18.271 19.000 0.194 0.000 0.819 178 A HN 0.349 nan 8.150 nan 0.000 0.442 179 H N -2.182 116.851 119.070 -0.061 0.000 2.387 179 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 179 H C 1.918 177.185 175.328 -0.102 0.000 1.090 179 H CA 2.087 58.057 56.048 -0.130 0.000 1.332 179 H CB -0.305 29.312 29.762 -0.243 0.000 1.386 179 H HN 0.661 nan 8.280 nan 0.000 0.516 180 Y N 0.832 121.062 120.300 -0.117 0.000 2.097 180 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 180 Y C 3.014 178.825 175.900 -0.150 0.000 1.152 180 Y CA 1.609 59.637 58.100 -0.121 0.000 1.136 180 Y CB 0.016 38.463 38.460 -0.023 0.000 0.975 180 Y HN 0.111 nan 8.280 nan 0.000 0.498 181 R N 0.649 121.221 120.500 0.120 0.000 2.092 181 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 181 R C 2.167 178.451 176.300 -0.028 0.000 1.119 181 R CA 1.344 57.463 56.100 0.031 0.000 0.970 181 R CB -0.862 29.432 30.300 -0.010 0.000 0.864 181 R HN 0.415 nan 8.270 nan 0.000 0.440 182 A N -0.669 122.072 122.820 -0.130 0.000 1.902 182 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 182 A C 2.434 179.886 177.584 -0.220 0.000 1.181 182 A CA 1.657 53.547 52.037 -0.244 0.000 0.623 182 A CB -0.975 17.814 19.000 -0.352 0.000 0.818 182 A HN 0.513 nan 8.150 nan 0.000 0.443 183 C N -1.198 117.923 119.300 -0.298 0.000 2.457 183 C HA 0.017 4.477 4.460 -0.000 0.000 0.278 183 C C 2.494 177.443 174.990 -0.068 0.000 1.309 183 C CA 0.689 59.547 59.018 -0.266 0.000 1.735 183 C CB -1.256 26.231 27.740 -0.422 0.000 1.992 183 C HN 0.541 nan 8.230 nan 0.000 0.493 184 L N -0.009 121.221 121.223 0.011 0.000 2.012 184 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 184 L C 2.188 179.100 176.870 0.070 0.000 1.073 184 L CA 1.867 56.750 54.840 0.072 0.000 0.748 184 L CB -1.635 40.489 42.059 0.107 0.000 0.891 184 L HN 0.467 nan 8.230 nan 0.000 0.431 185 Y N 0.019 120.291 120.300 -0.047 0.000 2.200 185 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 185 Y C 2.346 178.230 175.900 -0.025 0.000 1.137 185 Y CA 1.595 59.667 58.100 -0.046 0.000 1.163 185 Y CB -0.078 38.332 38.460 -0.084 0.000 0.988 185 Y HN 0.140 nan 8.280 nan 0.000 0.518 186 A N -0.336 122.564 122.820 0.134 0.000 2.015 186 A HA 0.146 4.466 4.320 -0.000 0.000 0.219 186 A C 1.957 179.657 177.584 0.193 0.000 1.163 186 A CA 1.320 53.431 52.037 0.123 0.000 0.646 186 A CB -1.317 17.695 19.000 0.020 0.000 0.806 186 A HN 1.000 nan 8.150 nan 0.000 0.448 187 G N -1.932 106.954 108.800 0.143 0.000 2.131 187 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.223 187 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.223 187 G C 0.115 175.248 174.900 0.388 0.000 0.990 187 G CA 0.036 45.266 45.100 0.217 0.000 0.671 187 G HN 0.783 nan 8.290 nan 0.000 0.521 188 V N 0.518 120.561 119.914 0.215 0.000 2.715 188 V HA 0.262 4.382 4.120 -0.000 0.000 0.299 188 V C 1.334 177.581 176.094 0.255 0.000 1.054 188 V CA 0.435 62.866 62.300 0.218 0.000 1.077 188 V CB 1.634 33.379 31.823 -0.130 0.000 0.972 188 V HN 0.325 nan 8.190 nan 0.000 0.484 189 K N 4.829 125.426 120.400 0.328 0.000 2.502 189 K HA 0.289 4.609 4.320 -0.000 0.000 0.244 189 K C -0.096 176.505 176.600 0.001 0.000 1.249 189 K CA -0.213 56.094 56.287 0.033 0.000 1.193 189 K CB -0.211 32.166 32.500 -0.206 0.000 1.674 189 K HN 0.661 nan 8.250 nan 0.000 0.302 190 I N 1.918 122.488 120.570 -0.001 0.000 2.436 190 I HA -0.000 4.169 4.170 -0.000 0.000 0.289 190 I C 0.895 176.995 176.117 -0.029 0.000 1.083 190 I CA 0.125 61.388 61.300 -0.062 0.000 1.372 190 I CB 1.023 38.892 38.000 -0.217 0.000 1.408 190 I HN 0.540 nan 8.210 nan 0.000 0.516 191 A N 5.604 128.412 122.820 -0.020 0.000 2.081 191 A HA 0.537 4.857 4.320 -0.000 0.000 0.214 191 A C 0.947 178.573 177.584 0.069 0.000 1.158 191 A CA 0.872 52.921 52.037 0.020 0.000 0.724 191 A CB -0.222 18.776 19.000 -0.003 0.000 0.826 191 A HN 0.864 nan 8.150 nan 0.000 0.463 192 G N -2.321 106.484 108.800 0.008 0.000 2.322 192 G HA2 0.507 4.467 3.960 -0.000 0.000 0.295 192 G HA3 0.507 4.467 3.960 -0.000 0.000 0.295 192 G C -0.853 174.057 174.900 0.016 0.000 1.369 192 G CA 0.149 45.306 45.100 0.095 0.000 0.821 192 G HN 0.885 nan 8.290 nan 0.000 0.536 193 T N -1.389 113.273 114.554 0.180 0.000 2.894 193 T HA 0.789 5.139 4.350 -0.000 0.000 0.309 193 T C -1.001 173.833 174.700 0.223 0.000 1.208 193 T CA -0.830 61.399 62.100 0.215 0.000 1.016 193 T CB 2.210 71.254 68.868 0.294 0.000 1.192 193 T HN 1.578 nan 8.240 nan 0.000 0.491 194 N N -0.064 118.769 118.700 0.222 0.000 2.405 194 N HA 0.474 5.214 4.740 -0.000 0.000 0.274 194 N C -0.820 174.773 175.510 0.138 0.000 1.170 194 N CA -1.007 52.127 53.050 0.140 0.000 0.848 194 N CB 2.001 40.467 38.487 -0.036 0.000 1.629 194 N HN 1.035 nan 8.380 nan 0.000 0.481 195 A N 1.026 123.774 122.820 -0.120 0.000 2.540 195 A HA 0.165 4.485 4.320 -0.000 0.000 0.239 195 A C 0.443 177.735 177.584 -0.486 0.000 1.061 195 A CA 0.265 51.797 52.037 -0.841 0.000 0.758 195 A CB 0.098 18.469 19.000 -1.048 0.000 0.991 195 A HN 0.683 nan 8.150 nan 0.000 0.502 196 E N 1.150 121.100 120.200 -0.416 0.000 2.601 196 E HA 0.343 4.692 4.350 -0.000 0.000 0.250 196 E C 1.429 178.068 176.600 0.065 0.000 1.099 196 E CA -0.589 55.778 56.400 -0.056 0.000 0.968 196 E CB 1.090 30.751 29.700 -0.064 0.000 1.290 196 E HN 0.291 nan 8.360 nan 0.000 0.505 197 V N 0.543 120.561 119.914 0.174 0.000 2.323 197 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 197 V C 1.606 177.830 176.094 0.217 0.000 1.041 197 V CA 1.143 63.565 62.300 0.204 0.000 1.025 197 V CB -0.176 31.727 31.823 0.133 0.000 0.656 197 V HN 0.524 nan 8.190 nan 0.000 0.451 198 M N 2.404 122.106 119.600 0.170 0.000 2.219 198 M HA 0.223 4.703 4.480 -0.000 0.000 0.353 198 M C -2.342 173.963 176.300 0.009 0.000 1.304 198 M CA -1.628 53.803 55.300 0.218 0.000 1.115 198 M CB 1.202 33.954 32.600 0.254 0.000 1.664 198 M HN 0.007 nan 8.290 nan 0.000 0.459 199 P HA 0.103 nan 4.420 nan 0.000 0.268 199 P C -0.305 177.106 177.300 0.185 0.000 1.205 199 P CA 0.645 63.511 63.100 -0.391 0.000 0.771 199 P CB 0.751 31.845 31.700 -1.010 0.000 0.858 200 A N 0.962 123.900 122.820 0.196 0.000 3.383 200 A HA -0.243 4.077 4.320 -0.000 0.000 0.264 200 A C 0.503 178.168 177.584 0.135 0.000 1.154 200 A CA 1.155 53.394 52.037 0.337 0.000 1.179 200 A CB -2.598 16.578 19.000 0.292 0.000 1.133 200 A HN 0.656 nan 8.150 nan 0.000 0.933 201 Q N -1.240 118.482 119.800 -0.130 0.000 2.293 201 Q HA 0.564 4.903 4.340 -0.000 0.000 0.261 201 Q C -0.712 174.984 176.000 -0.506 0.000 0.960 201 Q CA -0.642 55.031 55.803 -0.217 0.000 0.882 201 Q CB 0.875 29.536 28.738 -0.128 0.000 1.275 201 Q HN 0.531 nan 8.270 nan 0.000 0.445 202 W N 1.226 122.204 121.300 -0.537 0.000 3.165 202 W HA 0.525 5.184 4.660 -0.000 0.000 0.351 202 W C -0.777 175.426 176.519 -0.526 0.000 1.164 202 W CA -0.514 56.534 57.345 -0.495 0.000 1.074 202 W CB 1.547 30.719 29.460 -0.480 0.000 1.499 202 W HN 0.552 nan 8.180 nan 0.000 0.600 203 E N 0.934 121.211 120.200 0.128 0.000 2.352 203 E HA 0.465 4.814 4.350 -0.000 0.000 0.280 203 E C -1.847 174.907 176.600 0.256 0.000 0.930 203 E CA -0.692 55.758 56.400 0.083 0.000 0.765 203 E CB 1.819 31.518 29.700 -0.002 0.000 1.219 203 E HN 0.274 nan 8.360 nan 0.000 0.434 204 F N 0.481 120.510 119.950 0.131 0.000 2.588 204 F HA 0.620 5.146 4.527 -0.000 0.000 0.314 204 F C -1.019 174.758 175.800 -0.039 0.000 1.069 204 F CA -0.915 57.093 58.000 0.014 0.000 0.931 204 F CB 1.322 40.313 39.000 -0.015 0.000 1.260 204 F HN 0.210 nan 8.300 nan 0.000 0.465 205 Q N 2.722 122.601 119.800 0.130 0.000 2.282 205 Q HA 0.632 4.972 4.340 -0.000 0.000 0.260 205 Q C -1.141 174.910 176.000 0.086 0.000 0.964 205 Q CA -0.607 55.219 55.803 0.037 0.000 0.880 205 Q CB 2.484 31.233 28.738 0.019 0.000 1.286 205 Q HN 0.539 nan 8.270 nan 0.000 0.445 206 I N 2.074 122.670 120.570 0.042 0.000 2.389 206 I HA 0.842 5.011 4.170 -0.000 0.000 0.288 206 I C 0.431 176.528 176.117 -0.033 0.000 0.999 206 I CA -0.120 61.199 61.300 0.032 0.000 1.129 206 I CB 0.672 38.710 38.000 0.063 0.000 1.288 206 I HN 0.750 nan 8.210 nan 0.000 0.444 207 G N 7.668 116.423 108.800 -0.075 0.000 2.369 207 G HA2 0.222 4.182 3.960 -0.000 0.000 0.293 207 G HA3 0.222 4.182 3.960 -0.000 0.000 0.293 207 G C -3.496 171.302 174.900 -0.170 0.000 1.301 207 G CA -0.772 44.253 45.100 -0.125 0.000 0.913 207 G HN 0.290 nan 8.290 nan 0.000 0.540 208 P HA 0.582 nan 4.420 nan 0.000 0.278 208 P C -0.569 176.526 177.300 -0.341 0.000 1.238 208 P CA -0.365 62.584 63.100 -0.253 0.000 0.794 208 P CB 1.244 32.745 31.700 -0.332 0.000 0.955 209 C N 1.813 121.016 119.300 -0.160 0.000 2.441 209 C HA 0.371 4.831 4.460 -0.000 0.000 0.318 209 C C 0.362 175.398 174.990 0.075 0.000 1.222 209 C CA -0.414 58.519 59.018 -0.141 0.000 1.474 209 C CB 0.644 28.327 27.740 -0.096 0.000 2.125 209 C HN 0.604 nan 8.230 nan 0.000 0.479 210 E N 1.730 121.958 120.200 0.048 0.000 2.338 210 E HA 0.455 4.804 4.350 -0.000 0.000 0.272 210 E C 1.126 177.942 176.600 0.361 0.000 1.029 210 E CA 0.998 57.594 56.400 0.327 0.000 0.872 210 E CB 0.699 30.593 29.700 0.324 0.000 1.015 210 E HN 0.969 nan 8.360 nan 0.000 0.417 211 G N 4.040 113.130 108.800 0.483 0.000 2.661 211 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.327 211 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.327 211 G C 0.860 175.944 174.900 0.307 0.000 1.320 211 G CA 0.424 45.771 45.100 0.412 0.000 0.997 211 G HN 0.684 nan 8.290 nan 0.000 0.543 212 I N 2.142 122.860 120.570 0.247 0.000 2.423 212 I HA -0.097 4.073 4.170 -0.000 0.000 0.254 212 I C 3.031 179.333 176.117 0.309 0.000 1.151 212 I CA 2.500 63.955 61.300 0.258 0.000 1.421 212 I CB -0.427 37.690 38.000 0.195 0.000 1.079 212 I HN 0.770 nan 8.210 nan 0.000 0.431 213 S N -0.576 115.290 115.700 0.277 0.000 2.474 213 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 213 S C 1.983 176.777 174.600 0.325 0.000 0.997 213 S CA 1.088 59.493 58.200 0.341 0.000 0.949 213 S CB -0.662 62.718 63.200 0.299 0.000 0.766 213 S HN 0.463 nan 8.310 nan 0.000 0.517 214 M N 2.993 122.704 119.600 0.186 0.000 2.065 214 M HA 0.089 4.569 4.480 -0.000 0.000 0.259 214 M C 2.164 178.450 176.300 -0.023 0.000 1.071 214 M CA 2.039 57.376 55.300 0.061 0.000 1.109 214 M CB -1.476 31.096 32.600 -0.047 0.000 1.313 214 M HN 0.343 nan 8.290 nan 0.000 0.408 215 G N -0.471 108.264 108.800 -0.109 0.000 2.446 215 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 215 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 215 G C 1.229 176.065 174.900 -0.107 0.000 1.168 215 G CA 1.240 46.025 45.100 -0.524 0.000 0.771 215 G HN 0.509 nan 8.290 nan 0.000 0.551 216 D N 0.123 120.715 120.400 0.319 0.000 2.127 216 D HA -0.125 4.515 4.640 -0.000 0.000 0.190 216 D C 2.148 178.614 176.300 0.275 0.000 1.000 216 D CA 1.107 55.358 54.000 0.418 0.000 0.839 216 D CB -0.604 40.457 40.800 0.434 0.000 0.955 216 D HN 0.405 nan 8.370 nan 0.000 0.446 217 H N -0.428 118.750 119.070 0.180 0.000 2.357 217 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 217 H C 2.257 177.558 175.328 -0.045 0.000 1.082 217 H CA 0.752 56.844 56.048 0.074 0.000 1.342 217 H CB -0.123 29.701 29.762 0.102 0.000 1.389 217 H HN 0.077 nan 8.280 nan 0.000 0.511 218 L N 0.085 121.326 121.223 0.030 0.000 2.027 218 L HA -0.108 4.231 4.340 -0.000 0.000 0.206 218 L C 2.125 178.920 176.870 -0.125 0.000 1.074 218 L CA 1.383 56.158 54.840 -0.108 0.000 0.745 218 L CB -0.750 41.122 42.059 -0.312 0.000 0.898 218 L HN 0.189 nan 8.230 nan 0.000 0.433 219 W N -0.913 120.333 121.300 -0.090 0.000 2.338 219 W HA -0.221 4.439 4.660 -0.000 0.000 0.304 219 W C 2.477 179.011 176.519 0.025 0.000 1.212 219 W CA 1.431 58.759 57.345 -0.030 0.000 1.264 219 W CB -0.384 29.066 29.460 -0.017 0.000 1.142 219 W HN -0.046 nan 8.180 nan 0.000 0.512 220 V N 0.177 120.186 119.914 0.158 0.000 2.453 220 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 220 V C 2.263 178.365 176.094 0.012 0.000 1.048 220 V CA 1.733 64.028 62.300 -0.008 0.000 1.049 220 V CB -1.425 30.110 31.823 -0.481 0.000 0.672 220 V HN 0.241 nan 8.190 nan 0.000 0.457 221 A N 0.252 123.045 122.820 -0.046 0.000 1.902 221 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 221 A C 2.381 180.025 177.584 0.100 0.000 1.181 221 A CA 1.870 53.882 52.037 -0.043 0.000 0.623 221 A CB -0.456 18.527 19.000 -0.028 0.000 0.818 221 A HN 0.506 nan 8.150 nan 0.000 0.443 222 R N -2.073 118.527 120.500 0.166 0.000 2.092 222 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 222 R C 1.983 178.439 176.300 0.260 0.000 1.119 222 R CA 1.489 57.724 56.100 0.225 0.000 0.970 222 R CB -0.445 30.016 30.300 0.269 0.000 0.864 222 R HN 0.602 nan 8.270 nan 0.000 0.440 223 F N 1.345 121.424 119.950 0.214 0.000 2.113 223 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 223 F C 1.890 177.790 175.800 0.167 0.000 1.103 223 F CA 1.329 59.459 58.000 0.216 0.000 1.248 223 F CB -0.127 38.967 39.000 0.158 0.000 0.999 223 F HN -0.133 nan 8.300 nan 0.000 0.475 224 I N -0.230 120.474 120.570 0.224 0.000 2.286 224 I HA -0.282 3.887 4.170 -0.000 0.000 0.248 224 I C 2.321 178.536 176.117 0.162 0.000 1.115 224 I CA 0.967 62.408 61.300 0.235 0.000 1.392 224 I CB -0.548 37.506 38.000 0.091 0.000 1.065 224 I HN 0.245 nan 8.210 nan 0.000 0.418 225 L N 0.374 121.628 121.223 0.052 0.000 2.012 225 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 225 L C 2.672 179.372 176.870 -0.282 0.000 1.073 225 L CA 2.044 56.742 54.840 -0.236 0.000 0.748 225 L CB -0.831 40.870 42.059 -0.597 0.000 0.891 225 L HN 0.256 nan 8.230 nan 0.000 0.431 226 H N -0.771 118.167 119.070 -0.221 0.000 2.321 226 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 226 H C 2.430 177.542 175.328 -0.360 0.000 1.087 226 H CA 1.282 57.150 56.048 -0.299 0.000 1.319 226 H CB -0.106 29.472 29.762 -0.306 0.000 1.379 226 H HN 0.199 nan 8.280 nan 0.000 0.501 227 R N 0.776 121.027 120.500 -0.416 0.000 2.083 227 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 227 R C 2.549 178.666 176.300 -0.304 0.000 1.137 227 R CA 0.675 56.417 56.100 -0.597 0.000 0.951 227 R CB -0.925 28.627 30.300 -1.247 0.000 0.851 227 R HN 0.169 nan 8.270 nan 0.000 0.434 228 V N 0.168 120.067 119.914 -0.024 0.000 2.261 228 V HA -0.336 3.783 4.120 -0.000 0.000 0.246 228 V C 2.623 178.811 176.094 0.156 0.000 1.047 228 V CA 1.926 64.330 62.300 0.173 0.000 1.015 228 V CB -0.633 31.326 31.823 0.226 0.000 0.642 228 V HN 0.340 nan 8.190 nan 0.000 0.446 229 C N -0.386 118.924 119.300 0.016 0.000 2.401 229 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 229 C C 2.742 177.731 174.990 -0.002 0.000 1.233 229 C CA 1.560 60.571 59.018 -0.012 0.000 1.753 229 C CB -1.054 26.617 27.740 -0.115 0.000 2.029 229 C HN 0.691 nan 8.230 nan 0.000 0.478 230 E N 0.787 120.941 120.200 -0.077 0.000 2.070 230 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 230 E C 1.565 178.107 176.600 -0.097 0.000 1.004 230 E CA 1.751 58.084 56.400 -0.112 0.000 0.805 230 E CB -0.184 29.405 29.700 -0.185 0.000 0.744 230 E HN 0.549 nan 8.360 nan 0.000 0.451 231 D N -0.269 120.065 120.400 -0.111 0.000 2.133 231 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 231 D C 1.463 177.620 176.300 -0.238 0.000 0.997 231 D CA 1.120 55.006 54.000 -0.191 0.000 0.840 231 D CB -0.361 40.283 40.800 -0.261 0.000 0.947 231 D HN 0.259 nan 8.370 nan 0.000 0.452 232 F N -0.370 119.513 119.950 -0.111 0.000 2.811 232 F HA 0.220 4.746 4.527 -0.000 0.000 0.301 232 F C 1.842 177.569 175.800 -0.121 0.000 1.151 232 F CA 0.429 58.358 58.000 -0.119 0.000 1.412 232 F CB 0.160 39.056 39.000 -0.173 0.000 1.113 232 F HN 0.010 nan 8.300 nan 0.000 0.579 233 G N 1.105 109.913 108.800 0.014 0.000 2.160 233 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 233 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 233 G C 0.065 174.949 174.900 -0.027 0.000 1.008 233 G CA 0.318 45.410 45.100 -0.013 0.000 0.724 233 G HN 0.524 nan 8.290 nan 0.000 0.514 234 V N -2.901 116.977 119.914 -0.061 0.000 3.158 234 V HA 0.918 5.038 4.120 -0.000 0.000 0.315 234 V C 0.341 176.374 176.094 -0.102 0.000 1.148 234 V CA -1.873 60.358 62.300 -0.115 0.000 1.042 234 V CB 2.134 33.784 31.823 -0.290 0.000 1.101 234 V HN 0.291 nan 8.190 nan 0.000 0.448 235 I N 1.513 122.023 120.570 -0.099 0.000 2.530 235 I HA 0.770 4.939 4.170 -0.000 0.000 0.297 235 I C 0.323 176.380 176.117 -0.099 0.000 1.011 235 I CA -0.652 60.593 61.300 -0.092 0.000 1.107 235 I CB 1.899 39.845 38.000 -0.090 0.000 1.285 235 I HN 0.973 nan 8.210 nan 0.000 0.436 236 A N 3.762 126.511 122.820 -0.118 0.000 2.276 236 A HA 0.658 4.978 4.320 -0.000 0.000 0.316 236 A C -0.245 177.165 177.584 -0.291 0.000 1.229 236 A CA -0.374 51.542 52.037 -0.202 0.000 0.851 236 A CB 0.951 19.670 19.000 -0.468 0.000 1.165 236 A HN 0.618 nan 8.150 nan 0.000 0.513 237 T N 1.476 115.913 114.554 -0.195 0.000 2.823 237 T HA 0.576 4.926 4.350 -0.000 0.000 0.279 237 T C -0.529 174.126 174.700 -0.075 0.000 0.998 237 T CA -0.277 61.706 62.100 -0.194 0.000 0.994 237 T CB 0.041 68.860 68.868 -0.082 0.000 0.960 237 T HN 0.351 nan 8.240 nan 0.000 0.448 238 F N 1.841 121.830 119.950 0.065 0.000 2.639 238 F HA 0.338 4.865 4.527 -0.000 0.000 0.302 238 F C 0.919 176.730 175.800 0.018 0.000 1.097 238 F CA -1.433 56.587 58.000 0.034 0.000 1.294 238 F CB -0.468 38.539 39.000 0.013 0.000 1.027 238 F HN 0.557 nan 8.300 nan 0.000 0.550 239 D N 2.624 123.119 120.400 0.158 0.000 2.458 239 D HA 0.016 4.656 4.640 -0.000 0.000 0.243 239 D C -1.399 174.956 176.300 0.091 0.000 1.146 239 D CA -1.075 52.984 54.000 0.100 0.000 0.877 239 D CB 1.213 42.043 40.800 0.050 0.000 1.176 239 D HN -0.059 nan 8.370 nan 0.000 0.461 240 P HA -0.045 nan 4.420 nan 0.000 0.229 240 P C -0.133 177.210 177.300 0.070 0.000 1.160 240 P CA 0.793 63.936 63.100 0.072 0.000 0.777 240 P CB 0.285 32.028 31.700 0.072 0.000 0.814 241 K N 0.307 120.746 120.400 0.065 0.000 3.157 241 K HA 0.250 4.569 4.320 -0.000 0.000 0.173 241 K C -2.076 174.552 176.600 0.046 0.000 1.127 241 K CA -1.746 54.580 56.287 0.066 0.000 0.849 241 K CB 0.438 32.987 32.500 0.082 0.000 1.038 241 K HN -0.163 nan 8.250 nan 0.000 0.603 242 P HA -0.033 nan 4.420 nan 0.000 0.219 242 P C 0.039 177.309 177.300 -0.049 0.000 1.150 242 P CA 0.634 63.715 63.100 -0.032 0.000 0.814 242 P CB 0.390 32.042 31.700 -0.080 0.000 0.787 243 I N 2.239 122.799 120.570 -0.016 0.000 2.382 243 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 243 I C -2.435 173.791 176.117 0.181 0.000 1.007 243 I CA -3.362 57.958 61.300 0.033 0.000 1.142 243 I CB 1.083 39.036 38.000 -0.078 0.000 1.289 243 I HN -0.146 nan 8.210 nan 0.000 0.453 244 P HA 0.373 nan 4.420 nan 0.000 0.272 244 P C 0.420 177.897 177.300 0.295 0.000 1.223 244 P CA 0.619 63.838 63.100 0.198 0.000 0.784 244 P CB 1.355 33.148 31.700 0.154 0.000 0.923 245 G N 1.882 110.806 108.800 0.206 0.000 2.418 245 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.206 245 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.206 245 G C -0.061 174.854 174.900 0.026 0.000 1.202 245 G CA -0.266 44.925 45.100 0.151 0.000 1.061 245 G HN 0.595 nan 8.290 nan 0.000 0.563 246 N N 1.244 119.832 118.700 -0.185 0.000 2.906 246 N HA 0.283 5.023 4.740 -0.000 0.000 0.282 246 N C -0.973 174.032 175.510 -0.841 0.000 1.293 246 N CA 0.108 52.935 53.050 -0.372 0.000 1.059 246 N CB -0.633 37.600 38.487 -0.424 0.000 1.388 246 N HN 0.408 nan 8.380 nan 0.000 0.533 247 W N -0.193 120.952 121.300 -0.258 0.000 2.844 247 W HA 0.420 5.080 4.660 -0.000 0.000 0.340 247 W C 0.095 176.382 176.519 -0.386 0.000 1.093 247 W CA -1.022 56.220 57.345 -0.171 0.000 1.212 247 W CB 0.581 30.081 29.460 0.068 0.000 1.422 247 W HN -0.110 nan 8.180 nan 0.000 0.515 248 N N 0.668 119.399 118.700 0.052 0.000 2.479 248 N HA 0.351 5.091 4.740 -0.000 0.000 0.257 248 N C 0.496 176.048 175.510 0.070 0.000 1.232 248 N CA 0.350 53.416 53.050 0.027 0.000 0.920 248 N CB 0.626 39.187 38.487 0.123 0.000 1.105 248 N HN 0.608 nan 8.380 nan 0.000 0.444 249 G N -0.635 108.206 108.800 0.070 0.000 2.535 249 G HA2 0.594 4.554 3.960 -0.000 0.000 0.282 249 G HA3 0.594 4.554 3.960 -0.000 0.000 0.282 249 G C -1.110 173.831 174.900 0.067 0.000 1.350 249 G CA -0.366 44.781 45.100 0.078 0.000 1.039 249 G HN 0.634 nan 8.290 nan 0.000 0.509 250 A N -0.937 121.916 122.820 0.054 0.000 2.335 250 A HA 0.809 5.128 4.320 -0.000 0.000 0.304 250 A C 0.237 177.825 177.584 0.006 0.000 1.118 250 A CA 0.124 52.173 52.037 0.021 0.000 0.757 250 A CB 1.374 20.399 19.000 0.041 0.000 1.188 250 A HN 1.380 nan 8.150 nan 0.000 0.460 251 G N -0.850 107.921 108.800 -0.049 0.000 2.932 251 G HA2 0.494 4.454 3.960 -0.000 0.000 0.283 251 G HA3 0.494 4.454 3.960 -0.000 0.000 0.283 251 G C -0.661 174.110 174.900 -0.214 0.000 1.336 251 G CA -0.255 44.806 45.100 -0.066 0.000 1.056 251 G HN 1.203 nan 8.290 nan 0.000 0.522 252 C N 1.189 120.374 119.300 -0.192 0.000 3.465 252 C HA 0.451 4.911 4.460 -0.000 0.000 0.193 252 C C 0.237 175.133 174.990 -0.156 0.000 1.515 252 C CA -0.780 58.077 59.018 -0.270 0.000 1.340 252 C CB -2.268 25.291 27.740 -0.301 0.000 1.928 252 C HN 0.732 nan 8.230 nan 0.000 0.510 253 H N 1.442 120.449 119.070 -0.105 0.000 3.094 253 H HA 0.082 4.637 4.556 -0.000 0.000 0.320 253 H C 0.527 175.820 175.328 -0.059 0.000 1.000 253 H CA 0.584 56.601 56.048 -0.052 0.000 1.413 253 H CB 0.576 30.340 29.762 0.003 0.000 1.405 253 H HN 0.408 nan 8.280 nan 0.000 0.586 254 T N 5.073 119.680 114.554 0.090 0.000 2.821 254 T HA 0.118 4.467 4.350 -0.000 0.000 0.307 254 T C 0.249 175.029 174.700 0.133 0.000 1.034 254 T CA -0.947 61.196 62.100 0.070 0.000 0.953 254 T CB 0.122 68.997 68.868 0.011 0.000 0.968 254 T HN 0.555 nan 8.240 nan 0.000 0.462 255 N N 2.533 121.305 118.700 0.119 0.000 2.530 255 N HA 0.488 5.228 4.740 -0.000 0.000 0.277 255 N C -1.048 174.512 175.510 0.083 0.000 1.168 255 N CA -0.118 52.984 53.050 0.086 0.000 0.979 255 N CB 1.167 39.637 38.487 -0.029 0.000 1.141 255 N HN 0.460 nan 8.380 nan 0.000 0.459 256 F N 0.730 120.503 119.950 -0.295 0.000 2.604 256 F HA 0.339 4.866 4.527 -0.000 0.000 0.316 256 F C -1.178 174.377 175.800 -0.409 0.000 1.136 256 F CA -0.781 56.936 58.000 -0.472 0.000 0.989 256 F CB 1.040 39.705 39.000 -0.558 0.000 1.258 256 F HN 0.454 nan 8.300 nan 0.000 0.451 257 S N 2.614 117.721 115.700 -0.988 0.000 2.556 257 S HA 0.838 5.308 4.470 -0.000 0.000 0.271 257 S C -0.724 173.306 174.600 -0.951 0.000 1.135 257 S CA -0.263 57.428 58.200 -0.849 0.000 0.858 257 S CB 1.737 64.736 63.200 -0.335 0.000 1.114 257 S HN 0.989 nan 8.310 nan 0.000 0.468 258 T N -1.194 112.943 114.554 -0.695 0.000 2.937 258 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 258 T C 0.970 175.412 174.700 -0.430 0.000 1.012 258 T CA -0.878 60.931 62.100 -0.485 0.000 0.997 258 T CB 1.415 70.095 68.868 -0.312 0.000 1.136 258 T HN 0.741 nan 8.240 nan 0.000 0.551 259 K N 0.166 120.346 120.400 -0.366 0.000 2.074 259 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 259 K C 2.423 178.872 176.600 -0.252 0.000 1.048 259 K CA 1.551 57.649 56.287 -0.316 0.000 0.926 259 K CB -0.898 31.499 32.500 -0.172 0.000 0.713 259 K HN 0.720 nan 8.250 nan 0.000 0.444 260 A N 1.076 123.732 122.820 -0.273 0.000 1.908 260 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 260 A C 2.095 179.599 177.584 -0.133 0.000 1.181 260 A CA 2.025 53.871 52.037 -0.319 0.000 0.627 260 A CB -0.498 18.058 19.000 -0.739 0.000 0.818 260 A HN 0.372 nan 8.150 nan 0.000 0.445 261 M N -1.304 118.218 119.600 -0.130 0.000 2.394 261 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 261 M C 2.124 178.395 176.300 -0.048 0.000 1.073 261 M CA 1.081 56.368 55.300 -0.021 0.000 1.111 261 M CB -0.172 32.389 32.600 -0.065 0.000 1.401 261 M HN 0.326 nan 8.290 nan 0.000 0.448 262 R N 0.009 120.429 120.500 -0.134 0.000 2.200 262 R HA 0.090 4.430 4.340 -0.000 0.000 0.208 262 R C 0.482 176.745 176.300 -0.062 0.000 1.033 262 R CA 0.336 56.368 56.100 -0.114 0.000 1.000 262 R CB 0.027 30.180 30.300 -0.245 0.000 0.906 262 R HN 0.466 nan 8.270 nan 0.000 0.462 263 E N 1.070 121.236 120.200 -0.058 0.000 2.397 263 E HA 0.012 4.362 4.350 -0.000 0.000 0.254 263 E C -0.205 176.405 176.600 0.017 0.000 1.231 263 E CA -0.418 55.969 56.400 -0.022 0.000 0.954 263 E CB 0.529 30.214 29.700 -0.027 0.000 1.024 263 E HN -0.055 nan 8.360 nan 0.000 0.481 264 E N 1.262 121.474 120.200 0.020 0.000 2.415 264 E HA -0.069 4.281 4.350 -0.000 0.000 0.263 264 E C -0.446 176.177 176.600 0.039 0.000 0.995 264 E CA 0.387 56.801 56.400 0.024 0.000 0.915 264 E CB 0.076 29.786 29.700 0.017 0.000 0.951 264 E HN 0.515 nan 8.360 nan 0.000 0.449 265 N N 1.186 119.901 118.700 0.024 0.000 2.735 265 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 265 N C 0.956 176.491 175.510 0.041 0.000 1.083 265 N CA 0.354 53.411 53.050 0.013 0.000 0.703 265 N CB -0.685 37.798 38.487 -0.006 0.000 1.005 265 N HN 0.667 nan 8.380 nan 0.000 0.550 266 G N -0.154 108.692 108.800 0.078 0.000 2.509 266 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 266 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 266 G C 1.371 176.334 174.900 0.104 0.000 1.124 266 G CA 0.577 45.771 45.100 0.157 0.000 0.776 266 G HN 0.320 nan 8.290 nan 0.000 0.547 267 L N 1.189 122.427 121.223 0.026 0.000 2.129 267 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 267 L C 2.600 179.441 176.870 -0.049 0.000 1.087 267 L CA 2.382 57.220 54.840 -0.003 0.000 0.757 267 L CB -0.535 41.509 42.059 -0.024 0.000 0.896 267 L HN 0.310 nan 8.230 nan 0.000 0.434 268 K N -1.483 118.836 120.400 -0.136 0.000 2.044 268 K HA -0.265 4.054 4.320 -0.000 0.000 0.210 268 K C 2.069 178.483 176.600 -0.311 0.000 1.049 268 K CA 2.314 58.427 56.287 -0.290 0.000 0.927 268 K CB -0.418 31.784 32.500 -0.497 0.000 0.713 268 K HN 0.424 nan 8.250 nan 0.000 0.443 269 Y N 0.704 121.000 120.300 -0.007 0.000 2.337 269 Y HA -0.010 4.539 4.550 -0.000 0.000 0.293 269 Y C 2.073 177.989 175.900 0.026 0.000 1.123 269 Y CA 0.618 58.721 58.100 0.004 0.000 1.201 269 Y CB -0.141 38.316 38.460 -0.005 0.000 1.011 269 Y HN 0.013 nan 8.280 nan 0.000 0.545 270 I N 0.227 120.894 120.570 0.161 0.000 2.099 270 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 270 I C 2.116 178.218 176.117 -0.026 0.000 1.066 270 I CA 1.743 63.127 61.300 0.140 0.000 1.324 270 I CB -0.397 37.699 38.000 0.161 0.000 1.037 270 I HN 0.208 nan 8.210 nan 0.000 0.401 271 E N 0.423 120.598 120.200 -0.042 0.000 2.209 271 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 271 E C 2.061 178.622 176.600 -0.065 0.000 0.993 271 E CA 1.130 57.484 56.400 -0.075 0.000 0.819 271 E CB -0.020 29.639 29.700 -0.068 0.000 0.745 271 E HN 0.500 nan 8.360 nan 0.000 0.477 272 E N 0.141 120.323 120.200 -0.030 0.000 2.072 272 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 272 E C 2.070 178.680 176.600 0.017 0.000 0.985 272 E CA 0.837 57.239 56.400 0.002 0.000 0.801 272 E CB -0.060 29.670 29.700 0.051 0.000 0.750 272 E HN 0.237 nan 8.360 nan 0.000 0.452 273 A N 1.219 124.064 122.820 0.042 0.000 1.898 273 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 273 A C 2.153 179.673 177.584 -0.106 0.000 1.181 273 A CA 0.904 52.978 52.037 0.062 0.000 0.620 273 A CB -0.531 18.628 19.000 0.266 0.000 0.819 273 A HN 0.137 nan 8.150 nan 0.000 0.442 274 I N -0.496 119.910 120.570 -0.274 0.000 2.286 274 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 274 I C 2.548 178.617 176.117 -0.081 0.000 1.115 274 I CA 1.841 63.011 61.300 -0.218 0.000 1.392 274 I CB -0.318 37.554 38.000 -0.213 0.000 1.065 274 I HN 0.451 nan 8.210 nan 0.000 0.418 275 E N 1.838 121.985 120.200 -0.087 0.000 2.058 275 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 275 E C 2.033 178.552 176.600 -0.135 0.000 0.997 275 E CA 1.729 58.071 56.400 -0.097 0.000 0.801 275 E CB -0.068 29.593 29.700 -0.064 0.000 0.746 275 E HN 0.300 nan 8.360 nan 0.000 0.450 276 K N -0.311 120.037 120.400 -0.085 0.000 2.211 276 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 276 K C 2.165 178.690 176.600 -0.125 0.000 1.050 276 K CA 1.018 57.261 56.287 -0.072 0.000 0.945 276 K CB -0.069 32.434 32.500 0.004 0.000 0.732 276 K HN 0.194 nan 8.250 nan 0.000 0.451 277 L N 0.801 121.931 121.223 -0.156 0.000 2.131 277 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 277 L C 2.458 178.951 176.870 -0.628 0.000 1.087 277 L CA 1.021 55.720 54.840 -0.236 0.000 0.767 277 L CB -0.468 41.586 42.059 -0.007 0.000 0.917 277 L HN 0.227 nan 8.230 nan 0.000 0.441 278 S N -0.167 114.911 115.700 -1.038 0.000 2.440 278 S HA -0.213 4.257 4.470 -0.000 0.000 0.238 278 S C 1.702 175.863 174.600 -0.732 0.000 1.010 278 S CA 1.066 58.269 58.200 -1.661 0.000 0.972 278 S CB -0.334 62.298 63.200 -0.946 0.000 0.774 278 S HN 0.444 nan 8.310 nan 0.000 0.501 279 K N 0.225 120.385 120.400 -0.401 0.000 2.404 279 K HA 0.262 4.581 4.320 -0.000 0.000 0.194 279 K C 0.828 177.359 176.600 -0.115 0.000 1.023 279 K CA 0.073 56.239 56.287 -0.201 0.000 1.094 279 K CB 0.239 32.655 32.500 -0.140 0.000 0.841 279 K HN 0.203 nan 8.250 nan 0.000 0.523 280 R N 0.056 120.486 120.500 -0.116 0.000 2.711 280 R HA 0.073 4.413 4.340 -0.000 0.000 0.350 280 R C 0.461 176.817 176.300 0.093 0.000 1.146 280 R CA -0.045 56.074 56.100 0.031 0.000 1.190 280 R CB 0.084 30.431 30.300 0.078 0.000 1.312 280 R HN 0.122 nan 8.270 nan 0.000 0.635 281 H N 0.637 119.688 119.070 -0.031 0.000 2.293 281 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 281 H C 1.608 177.000 175.328 0.106 0.000 1.082 281 H CA 1.922 58.017 56.048 0.078 0.000 1.308 281 H CB 0.608 30.449 29.762 0.131 0.000 1.375 281 H HN 0.163 nan 8.280 nan 0.000 0.495 282 Q N -0.753 119.066 119.800 0.032 0.000 2.119 282 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 282 Q C 2.166 178.156 176.000 -0.017 0.000 0.972 282 Q CA 1.460 57.242 55.803 -0.035 0.000 0.847 282 Q CB -0.572 28.199 28.738 0.054 0.000 0.903 282 Q HN 0.620 nan 8.270 nan 0.000 0.433 283 Y N 0.908 121.190 120.300 -0.030 0.000 2.181 283 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 283 Y C 2.169 177.979 175.900 -0.150 0.000 1.146 283 Y CA 1.730 59.807 58.100 -0.038 0.000 1.164 283 Y CB -0.187 38.292 38.460 0.031 0.000 0.982 283 Y HN 0.258 nan 8.280 nan 0.000 0.515 284 H N -1.099 117.803 119.070 -0.279 0.000 2.333 284 H HA -0.133 4.423 4.556 -0.000 0.000 0.302 284 H C 2.234 176.999 175.328 -0.938 0.000 1.075 284 H CA 1.378 56.986 56.048 -0.733 0.000 1.348 284 H CB 0.066 29.415 29.762 -0.688 0.000 1.393 284 H HN 0.274 nan 8.280 nan 0.000 0.509 285 I N 1.345 121.635 120.570 -0.467 0.000 2.185 285 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 285 I C 2.438 178.448 176.117 -0.177 0.000 1.088 285 I CA 1.322 62.457 61.300 -0.275 0.000 1.347 285 I CB -0.863 36.993 38.000 -0.240 0.000 1.041 285 I HN 0.241 nan 8.210 nan 0.000 0.415 286 R N 0.304 120.671 120.500 -0.222 0.000 2.092 286 R HA -0.063 4.276 4.340 -0.000 0.000 0.231 286 R C 2.085 178.275 176.300 -0.184 0.000 1.119 286 R CA 1.409 57.403 56.100 -0.176 0.000 0.970 286 R CB -0.328 29.854 30.300 -0.197 0.000 0.864 286 R HN 0.360 nan 8.270 nan 0.000 0.440 287 A N -0.258 122.373 122.820 -0.315 0.000 2.235 287 A HA -0.067 4.253 4.320 -0.000 0.000 0.208 287 A C 0.782 178.457 177.584 0.151 0.000 1.172 287 A CA 0.668 52.598 52.037 -0.179 0.000 0.786 287 A CB -0.044 18.743 19.000 -0.354 0.000 0.804 287 A HN 0.249 nan 8.150 nan 0.000 0.479 288 Y N 0.074 120.326 120.300 -0.079 0.000 2.458 288 Y HA 0.255 4.805 4.550 -0.000 0.000 0.256 288 Y C -0.059 175.830 175.900 -0.018 0.000 1.159 288 Y CA -0.782 57.299 58.100 -0.032 0.000 1.261 288 Y CB 0.023 38.487 38.460 0.006 0.000 1.119 288 Y HN 0.665 nan 8.280 nan 0.000 0.524 289 D N -3.404 117.075 120.400 0.131 0.000 2.609 289 D HA 0.294 4.934 4.640 -0.000 0.000 0.239 289 D C -2.752 173.590 176.300 0.070 0.000 1.229 289 D CA -1.950 52.100 54.000 0.083 0.000 0.808 289 D CB 1.793 42.640 40.800 0.078 0.000 1.448 289 D HN -0.325 nan 8.370 nan 0.000 0.433 290 P HA 0.036 nan 4.420 nan 0.000 0.233 290 P C 0.109 177.445 177.300 0.061 0.000 1.167 290 P CA 0.691 63.839 63.100 0.079 0.000 0.770 290 P CB 0.178 31.940 31.700 0.103 0.000 0.837 291 K N -0.371 120.061 120.400 0.054 0.000 2.681 291 K HA 0.364 4.683 4.320 -0.000 0.000 0.211 291 K C 0.792 177.411 176.600 0.032 0.000 1.075 291 K CA 0.120 56.433 56.287 0.043 0.000 1.141 291 K CB -0.421 32.106 32.500 0.046 0.000 0.896 291 K HN 0.007 nan 8.250 nan 0.000 0.470 292 G N 0.659 109.473 108.800 0.022 0.000 2.233 292 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.270 292 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.270 292 G C 0.700 175.600 174.900 -0.000 0.000 1.011 292 G CA 0.533 45.633 45.100 -0.001 0.000 0.762 292 G HN 0.623 nan 8.290 nan 0.000 0.511 293 G N -1.865 106.947 108.800 0.021 0.000 2.296 293 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.188 293 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.188 293 G C 1.153 176.079 174.900 0.044 0.000 1.000 293 G CA 0.566 45.683 45.100 0.028 0.000 0.672 293 G HN 0.956 nan 8.290 nan 0.000 0.483 294 L N 0.614 121.863 121.223 0.043 0.000 2.156 294 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 294 L C 2.395 179.299 176.870 0.056 0.000 1.095 294 L CA 1.444 56.313 54.840 0.048 0.000 0.770 294 L CB -0.254 41.830 42.059 0.043 0.000 0.914 294 L HN 0.087 nan 8.230 nan 0.000 0.439 295 D N -0.136 120.300 120.400 0.059 0.000 2.117 295 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 295 D C 1.904 178.248 176.300 0.074 0.000 0.982 295 D CA 0.929 54.968 54.000 0.065 0.000 0.828 295 D CB -0.174 40.666 40.800 0.067 0.000 0.967 295 D HN 0.174 nan 8.370 nan 0.000 0.464 296 N N 0.676 119.423 118.700 0.078 0.000 2.381 296 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 296 N C 1.669 177.234 175.510 0.091 0.000 1.025 296 N CA 0.730 53.834 53.050 0.090 0.000 0.888 296 N CB -0.020 38.529 38.487 0.104 0.000 0.965 296 N HN 0.072 nan 8.380 nan 0.000 0.438 297 A N 1.470 124.338 122.820 0.081 0.000 1.958 297 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 297 A C 2.185 179.824 177.584 0.092 0.000 1.178 297 A CA 1.361 53.447 52.037 0.082 0.000 0.642 297 A CB -0.446 18.597 19.000 0.071 0.000 0.816 297 A HN 0.311 nan 8.150 nan 0.000 0.453 298 R N -1.572 118.982 120.500 0.089 0.000 2.235 298 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 298 R C 2.344 178.712 176.300 0.113 0.000 1.059 298 R CA 1.276 57.434 56.100 0.096 0.000 0.997 298 R CB -0.125 30.225 30.300 0.084 0.000 0.884 298 R HN 0.639 nan 8.270 nan 0.000 0.462 299 R N 0.443 121.010 120.500 0.112 0.000 2.102 299 R HA 0.142 4.482 4.340 -0.000 0.000 0.208 299 R C 0.269 176.653 176.300 0.140 0.000 1.131 299 R CA 0.174 56.350 56.100 0.126 0.000 1.054 299 R CB 0.325 30.692 30.300 0.111 0.000 0.954 299 R HN 0.040 nan 8.270 nan 0.000 0.465 300 L N 3.063 124.359 121.223 0.122 0.000 2.448 300 L HA 0.138 4.478 4.340 -0.000 0.000 0.278 300 L C 0.587 177.512 176.870 0.093 0.000 1.201 300 L CA -0.093 54.812 54.840 0.109 0.000 1.036 300 L CB 1.050 43.178 42.059 0.115 0.000 1.325 300 L HN 0.455 nan 8.230 nan 0.000 0.441 301 T N -3.553 111.056 114.554 0.092 0.000 2.971 301 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 301 T C 1.360 175.982 174.700 -0.131 0.000 1.022 301 T CA 0.460 62.606 62.100 0.077 0.000 0.980 301 T CB 0.924 69.944 68.868 0.253 0.000 1.044 301 T HN 0.629 nan 8.240 nan 0.000 0.501 302 G N 0.892 109.593 108.800 -0.165 0.000 2.217 302 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.246 302 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.246 302 G C -0.081 174.525 174.900 -0.489 0.000 0.990 302 G CA -0.020 44.861 45.100 -0.364 0.000 0.627 302 G HN 0.571 nan 8.290 nan 0.000 0.522 303 F N -1.288 118.649 119.950 -0.022 0.000 2.525 303 F HA 0.666 5.193 4.527 -0.000 0.000 0.346 303 F C 1.497 177.269 175.800 -0.046 0.000 1.072 303 F CA -0.405 57.519 58.000 -0.128 0.000 1.033 303 F CB 0.647 39.490 39.000 -0.261 0.000 1.324 303 F HN 0.197 nan 8.300 nan 0.000 0.491 304 H N -0.600 118.598 119.070 0.213 0.000 2.713 304 H HA -0.176 4.379 4.556 -0.000 0.000 0.311 304 H C -0.260 175.117 175.328 0.082 0.000 1.175 304 H CA 0.673 56.790 56.048 0.114 0.000 1.143 304 H CB -1.813 28.021 29.762 0.120 0.000 1.434 304 H HN 0.625 nan 8.280 nan 0.000 0.418 305 E N -2.030 118.235 120.200 0.107 0.000 2.513 305 E HA -0.227 4.123 4.350 -0.000 0.000 0.257 305 E C 0.202 176.840 176.600 0.063 0.000 1.098 305 E CA 0.851 57.285 56.400 0.057 0.000 0.752 305 E CB -1.553 28.180 29.700 0.055 0.000 1.324 305 E HN 0.733 nan 8.360 nan 0.000 0.403 306 T N -2.493 112.098 114.554 0.062 0.000 2.942 306 T HA 0.619 4.969 4.350 -0.000 0.000 0.289 306 T C 0.317 175.006 174.700 -0.019 0.000 1.044 306 T CA -0.269 61.860 62.100 0.049 0.000 1.023 306 T CB 2.109 71.038 68.868 0.101 0.000 1.123 306 T HN 0.201 nan 8.240 nan 0.000 0.512 307 S N 1.579 117.267 115.700 -0.020 0.000 2.672 307 S HA 0.371 4.841 4.470 -0.000 0.000 0.276 307 S C 0.105 174.689 174.600 -0.026 0.000 1.207 307 S CA -1.036 57.132 58.200 -0.054 0.000 1.002 307 S CB 0.467 63.630 63.200 -0.061 0.000 0.998 307 S HN 0.857 nan 8.310 nan 0.000 0.542 308 N N 0.393 119.059 118.700 -0.057 0.000 2.513 308 N HA 0.068 4.808 4.740 -0.000 0.000 0.268 308 N C 0.902 176.450 175.510 0.064 0.000 1.180 308 N CA -0.167 52.870 53.050 -0.022 0.000 0.948 308 N CB 0.601 39.051 38.487 -0.062 0.000 1.083 308 N HN 0.804 nan 8.380 nan 0.000 0.455 309 I N 3.311 123.945 120.570 0.107 0.000 2.530 309 I HA -0.256 3.914 4.170 -0.000 0.000 0.257 309 I C 0.969 177.260 176.117 0.290 0.000 1.179 309 I CA 1.032 62.444 61.300 0.187 0.000 1.440 309 I CB 0.066 38.142 38.000 0.128 0.000 1.087 309 I HN 0.519 nan 8.210 nan 0.000 0.440 310 N N 0.481 119.284 118.700 0.173 0.000 2.336 310 N HA 0.057 4.796 4.740 -0.000 0.000 0.189 310 N C -0.580 174.954 175.510 0.041 0.000 1.113 310 N CA 0.417 53.559 53.050 0.153 0.000 0.858 310 N CB 0.246 38.783 38.487 0.083 0.000 0.970 310 N HN 0.310 nan 8.380 nan 0.000 0.471 311 D N 0.414 120.778 120.400 -0.061 0.000 2.549 311 D HA 0.155 4.794 4.640 -0.000 0.000 0.251 311 D C -0.963 175.133 176.300 -0.340 0.000 1.153 311 D CA -0.468 53.430 54.000 -0.169 0.000 0.861 311 D CB 1.439 42.181 40.800 -0.096 0.000 1.207 311 D HN -0.057 nan 8.370 nan 0.000 0.543 312 F N 2.405 122.021 119.950 -0.557 0.000 2.412 312 F HA 0.348 4.875 4.527 -0.000 0.000 0.348 312 F C 0.292 175.976 175.800 -0.192 0.000 1.102 312 F CA 0.095 57.843 58.000 -0.420 0.000 1.196 312 F CB 0.704 39.499 39.000 -0.341 0.000 1.144 312 F HN 0.258 nan 8.300 nan 0.000 0.541 313 S N 3.928 119.223 115.700 -0.675 0.000 2.552 313 S HA 0.879 5.349 4.470 -0.000 0.000 0.272 313 S C -1.357 172.965 174.600 -0.464 0.000 1.150 313 S CA -0.668 57.318 58.200 -0.356 0.000 0.849 313 S CB 1.203 64.279 63.200 -0.207 0.000 1.113 313 S HN 1.152 nan 8.310 nan 0.000 0.458 314 A N 0.453 123.143 122.820 -0.216 0.000 2.449 314 A HA 1.039 5.359 4.320 -0.000 0.000 0.302 314 A C -0.035 177.495 177.584 -0.091 0.000 1.048 314 A CA -0.408 51.535 52.037 -0.156 0.000 0.708 314 A CB 1.472 20.428 19.000 -0.073 0.000 1.274 314 A HN 2.144 nan 8.150 nan 0.000 0.410 315 G N -0.275 108.479 108.800 -0.076 0.000 2.702 315 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 315 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 315 G C -1.287 173.586 174.900 -0.045 0.000 1.463 315 G CA -0.476 44.589 45.100 -0.057 0.000 0.890 315 G HN 1.064 nan 8.290 nan 0.000 0.534 316 V N 1.781 121.672 119.914 -0.038 0.000 2.521 316 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 316 V C 1.556 177.631 176.094 -0.033 0.000 1.034 316 V CA 1.275 63.555 62.300 -0.034 0.000 1.045 316 V CB 0.536 32.340 31.823 -0.032 0.000 0.974 316 V HN 2.427 nan 8.190 nan 0.000 0.480 317 A N 4.423 127.226 122.820 -0.029 0.000 2.816 317 A HA -0.222 4.098 4.320 -0.000 0.000 0.270 317 A C 0.748 178.313 177.584 -0.032 0.000 1.413 317 A CA 1.195 53.218 52.037 -0.024 0.000 0.866 317 A CB -1.909 17.079 19.000 -0.019 0.000 1.032 317 A HN 0.849 nan 8.150 nan 0.000 0.642 318 N N -0.114 118.560 118.700 -0.043 0.000 2.437 318 N HA 0.370 5.110 4.740 -0.000 0.000 0.243 318 N C 0.927 176.397 175.510 -0.066 0.000 1.041 318 N CA -0.403 52.614 53.050 -0.055 0.000 0.940 318 N CB 0.413 38.862 38.487 -0.063 0.000 1.133 318 N HN 0.493 nan 8.380 nan 0.000 0.506 319 R N 1.143 121.606 120.500 -0.062 0.000 2.310 319 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 319 R C 0.796 177.054 176.300 -0.069 0.000 0.933 319 R CA 0.256 56.315 56.100 -0.069 0.000 1.054 319 R CB 0.380 30.650 30.300 -0.050 0.000 0.985 319 R HN 0.352 nan 8.270 nan 0.000 0.489 320 S N 0.318 115.974 115.700 -0.074 0.000 2.575 320 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 320 S C 0.494 175.031 174.600 -0.104 0.000 0.966 320 S CA -0.190 57.959 58.200 -0.084 0.000 0.911 320 S CB 0.602 63.748 63.200 -0.089 0.000 0.780 320 S HN 0.332 nan 8.310 nan 0.000 0.514 321 A N 0.829 123.582 122.820 -0.112 0.000 2.279 321 A HA 0.610 4.929 4.320 -0.000 0.000 0.303 321 A C 1.235 178.721 177.584 -0.163 0.000 1.108 321 A CA -0.481 51.468 52.037 -0.148 0.000 0.830 321 A CB 0.478 19.391 19.000 -0.144 0.000 1.106 321 A HN 0.232 nan 8.150 nan 0.000 0.493 322 S N 0.221 115.774 115.700 -0.246 0.000 2.356 322 S HA -0.025 4.444 4.470 -0.000 0.000 0.223 322 S C 0.612 175.104 174.600 -0.179 0.000 1.032 322 S CA 1.007 59.064 58.200 -0.239 0.000 1.005 322 S CB -0.274 62.639 63.200 -0.479 0.000 0.867 322 S HN 0.570 nan 8.310 nan 0.000 0.449 323 I N 1.184 121.605 120.570 -0.248 0.000 2.474 323 I HA 0.477 4.646 4.170 -0.000 0.000 0.294 323 I C -0.014 176.073 176.117 -0.050 0.000 1.005 323 I CA -0.977 60.285 61.300 -0.063 0.000 1.113 323 I CB 1.621 39.589 38.000 -0.052 0.000 1.289 323 I HN 0.107 nan 8.210 nan 0.000 0.436 324 R N 6.341 126.858 120.500 0.029 0.000 2.480 324 R HA 0.673 5.013 4.340 -0.000 0.000 0.306 324 R C -1.451 174.888 176.300 0.065 0.000 0.958 324 R CA -0.503 55.602 56.100 0.008 0.000 0.861 324 R CB 1.294 31.579 30.300 -0.024 0.000 1.171 324 R HN 0.575 nan 8.270 nan 0.000 0.445 325 I N 6.925 127.510 120.570 0.025 0.000 2.301 325 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 325 I C -1.936 174.157 176.117 -0.041 0.000 1.046 325 I CA -2.473 58.831 61.300 0.006 0.000 1.282 325 I CB 1.402 39.398 38.000 -0.007 0.000 1.409 325 I HN 0.445 nan 8.210 nan 0.000 0.484 326 P HA 0.031 nan 4.420 nan 0.000 0.269 326 P C 0.656 177.915 177.300 -0.069 0.000 1.217 326 P CA -0.182 62.875 63.100 -0.072 0.000 0.783 326 P CB 0.680 32.305 31.700 -0.125 0.000 0.898 327 R N 1.022 121.501 120.500 -0.035 0.000 2.094 327 R HA -0.165 4.174 4.340 -0.000 0.000 0.239 327 R C 1.746 178.025 176.300 -0.034 0.000 1.137 327 R CA 2.476 58.560 56.100 -0.027 0.000 0.943 327 R CB -1.028 29.267 30.300 -0.009 0.000 0.850 327 R HN 0.457 nan 8.270 nan 0.000 0.433 328 T N 0.308 114.844 114.554 -0.030 0.000 2.653 328 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 328 T C 1.794 176.461 174.700 -0.056 0.000 1.035 328 T CA 1.786 63.870 62.100 -0.027 0.000 1.154 328 T CB -0.270 68.595 68.868 -0.006 0.000 0.862 328 T HN 0.078 nan 8.240 nan 0.000 0.441 329 V N 1.124 120.967 119.914 -0.119 0.000 2.427 329 V HA -0.065 4.055 4.120 -0.000 0.000 0.248 329 V C 2.809 178.858 176.094 -0.075 0.000 1.051 329 V CA 1.782 64.002 62.300 -0.133 0.000 1.048 329 V CB -1.371 30.301 31.823 -0.251 0.000 0.666 329 V HN 0.609 nan 8.190 nan 0.000 0.456 330 G N -0.656 108.106 108.800 -0.063 0.000 2.453 330 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 330 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 330 G C 1.469 176.351 174.900 -0.030 0.000 1.201 330 G CA 0.669 45.744 45.100 -0.041 0.000 0.784 330 G HN 0.434 nan 8.290 nan 0.000 0.545 331 Q N 0.581 120.366 119.800 -0.026 0.000 2.045 331 Q HA -0.118 4.221 4.340 -0.000 0.000 0.206 331 Q C 2.355 178.347 176.000 -0.013 0.000 0.991 331 Q CA 1.592 57.385 55.803 -0.016 0.000 0.851 331 Q CB -0.534 28.198 28.738 -0.010 0.000 0.911 331 Q HN 0.649 nan 8.270 nan 0.000 0.418 332 E N 0.384 120.575 120.200 -0.014 0.000 2.482 332 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 332 E C -0.107 176.488 176.600 -0.009 0.000 1.047 332 E CA -0.064 56.332 56.400 -0.007 0.000 0.869 332 E CB 0.080 29.781 29.700 0.001 0.000 0.836 332 E HN 0.244 nan 8.360 nan 0.000 0.520 333 K N 0.556 120.946 120.400 -0.017 0.000 3.088 333 K HA -0.255 4.065 4.320 -0.000 0.000 0.273 333 K C -0.509 176.086 176.600 -0.007 0.000 1.111 333 K CA 1.197 57.474 56.287 -0.017 0.000 0.803 333 K CB -1.430 31.060 32.500 -0.016 0.000 1.226 333 K HN 0.261 nan 8.250 nan 0.000 0.485 334 K N -2.635 117.760 120.400 -0.009 0.000 2.615 334 K HA 0.677 4.997 4.320 -0.000 0.000 0.291 334 K C 0.260 176.857 176.600 -0.005 0.000 1.017 334 K CA -0.761 55.528 56.287 0.004 0.000 0.882 334 K CB 1.845 34.353 32.500 0.013 0.000 1.522 334 K HN 0.138 nan 8.250 nan 0.000 0.412 335 G N 0.141 108.950 108.800 0.016 0.000 2.460 335 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.208 335 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.208 335 G C -1.634 173.330 174.900 0.106 0.000 1.185 335 G CA -0.046 45.097 45.100 0.071 0.000 1.262 335 G HN 1.292 nan 8.290 nan 0.000 0.522 336 Y N -0.482 119.817 120.300 -0.003 0.000 2.625 336 Y HA 0.802 5.352 4.550 -0.000 0.000 0.338 336 Y C -0.481 175.463 175.900 0.073 0.000 1.123 336 Y CA -1.624 56.446 58.100 -0.051 0.000 1.046 336 Y CB 0.851 39.256 38.460 -0.093 0.000 1.299 336 Y HN 1.226 nan 8.280 nan 0.000 0.464 337 F N -0.524 119.527 119.950 0.169 0.000 2.541 337 F HA 0.756 5.283 4.527 -0.000 0.000 0.331 337 F C -0.650 175.323 175.800 0.288 0.000 1.057 337 F CA -1.279 56.802 58.000 0.133 0.000 0.975 337 F CB 1.950 41.016 39.000 0.112 0.000 1.246 337 F HN 0.700 nan 8.300 nan 0.000 0.484 338 E N 1.439 121.869 120.200 0.384 0.000 2.155 338 E HA 0.128 4.477 4.350 -0.000 0.000 0.264 338 E C -1.707 175.071 176.600 0.297 0.000 0.886 338 E CA -0.717 55.844 56.400 0.269 0.000 0.752 338 E CB 1.027 30.842 29.700 0.192 0.000 1.133 338 E HN 0.697 nan 8.360 nan 0.000 0.414 339 D N 4.181 124.751 120.400 0.284 0.000 2.365 339 D HA 0.114 4.754 4.640 -0.000 0.000 0.237 339 D C 0.363 176.743 176.300 0.133 0.000 1.190 339 D CA -0.095 54.072 54.000 0.278 0.000 0.867 339 D CB 0.586 41.601 40.800 0.359 0.000 1.050 339 D HN 0.463 nan 8.370 nan 0.000 0.491 340 R N 2.555 123.079 120.500 0.041 0.000 2.320 340 R HA 0.154 4.494 4.340 -0.000 0.000 0.211 340 R C 1.585 177.936 176.300 0.084 0.000 0.931 340 R CA 0.123 56.167 56.100 -0.093 0.000 1.071 340 R CB 0.626 30.750 30.300 -0.293 0.000 1.025 340 R HN 0.288 nan 8.270 nan 0.000 0.495 341 R N 0.370 120.961 120.500 0.151 0.000 2.100 341 R HA 0.059 4.399 4.340 -0.000 0.000 0.220 341 R C -1.649 174.751 176.300 0.167 0.000 1.091 341 R CA -0.033 56.206 56.100 0.232 0.000 0.986 341 R CB -0.993 29.569 30.300 0.437 0.000 0.888 341 R HN 0.073 nan 8.270 nan 0.000 0.444 342 P HA -0.062 nan 4.420 nan 0.000 0.264 342 P C -0.242 177.015 177.300 -0.071 0.000 1.183 342 P CA 0.617 63.559 63.100 -0.262 0.000 0.763 342 P CB 0.919 32.316 31.700 -0.505 0.000 0.807 343 S N 2.757 118.437 115.700 -0.034 0.000 2.585 343 S HA 0.312 4.782 4.470 -0.000 0.000 0.273 343 S C 1.635 176.182 174.600 -0.088 0.000 1.339 343 S CA 0.054 58.247 58.200 -0.011 0.000 1.028 343 S CB 0.198 63.415 63.200 0.029 0.000 0.906 343 S HN 0.437 nan 8.310 nan 0.000 0.528 344 A N 3.221 125.999 122.820 -0.070 0.000 2.024 344 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 344 A C 1.633 179.107 177.584 -0.183 0.000 1.164 344 A CA 1.892 53.846 52.037 -0.138 0.000 0.643 344 A CB -0.793 18.195 19.000 -0.021 0.000 0.806 344 A HN 0.953 nan 8.150 nan 0.000 0.451 345 N N 0.023 118.699 118.700 -0.039 0.000 2.276 345 N HA 0.036 4.776 4.740 -0.000 0.000 0.212 345 N C 0.470 175.959 175.510 -0.034 0.000 1.127 345 N CA 0.339 53.401 53.050 0.020 0.000 0.834 345 N CB -1.692 36.881 38.487 0.144 0.000 1.014 345 N HN 0.573 nan 8.380 nan 0.000 0.491 346 C N -0.372 118.856 119.300 -0.120 0.000 2.705 346 C HA 0.381 4.841 4.460 -0.000 0.000 0.382 346 C C 0.497 175.393 174.990 -0.157 0.000 1.322 346 C CA -1.238 57.719 59.018 -0.102 0.000 2.290 346 C CB 0.263 27.914 27.740 -0.148 0.000 2.650 346 C HN 0.383 nan 8.230 nan 0.000 0.695 347 D N 3.071 123.458 120.400 -0.023 0.000 2.317 347 D HA 0.313 4.953 4.640 -0.000 0.000 0.234 347 D C -1.163 175.079 176.300 -0.098 0.000 1.112 347 D CA -2.095 51.942 54.000 0.062 0.000 0.840 347 D CB 1.514 42.530 40.800 0.359 0.000 1.078 347 D HN 0.445 nan 8.370 nan 0.000 0.486 348 P HA -0.127 nan 4.420 nan 0.000 0.221 348 P C 1.294 178.434 177.300 -0.266 0.000 1.145 348 P CA 0.710 63.556 63.100 -0.423 0.000 0.795 348 P CB 0.040 31.350 31.700 -0.649 0.000 0.775 349 F N 0.314 120.302 119.950 0.064 0.000 2.325 349 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 349 F C 2.850 178.660 175.800 0.016 0.000 1.090 349 F CA 1.156 59.188 58.000 0.052 0.000 1.392 349 F CB -1.426 37.656 39.000 0.136 0.000 1.053 349 F HN -0.003 nan 8.300 nan 0.000 0.521 350 S N -0.160 115.655 115.700 0.190 0.000 2.377 350 S HA -0.076 4.394 4.470 -0.000 0.000 0.223 350 S C 2.196 176.838 174.600 0.069 0.000 1.030 350 S CA 1.126 59.394 58.200 0.114 0.000 0.970 350 S CB -0.518 62.744 63.200 0.104 0.000 0.830 350 S HN 0.055 nan 8.310 nan 0.000 0.473 351 V N 2.369 122.298 119.914 0.026 0.000 2.237 351 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 351 V C 2.999 179.085 176.094 -0.014 0.000 1.046 351 V CA 2.283 64.593 62.300 0.018 0.000 1.007 351 V CB -1.709 29.984 31.823 -0.217 0.000 0.638 351 V HN 0.832 nan 8.190 nan 0.000 0.445 352 T N -1.370 113.064 114.554 -0.200 0.000 2.759 352 T HA -0.300 4.050 4.350 -0.000 0.000 0.269 352 T C 1.744 176.390 174.700 -0.090 0.000 1.042 352 T CA 1.935 63.790 62.100 -0.409 0.000 1.140 352 T CB -0.411 67.933 68.868 -0.873 0.000 0.864 352 T HN 0.629 nan 8.240 nan 0.000 0.455 353 E N 1.498 121.701 120.200 0.005 0.000 2.047 353 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 353 E C 2.518 179.180 176.600 0.103 0.000 0.987 353 E CA 0.900 57.346 56.400 0.077 0.000 0.799 353 E CB -0.474 29.282 29.700 0.093 0.000 0.752 353 E HN 0.624 nan 8.360 nan 0.000 0.449 354 A N 1.190 124.058 122.820 0.080 0.000 1.908 354 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 354 A C 2.215 179.902 177.584 0.171 0.000 1.181 354 A CA 1.216 53.285 52.037 0.054 0.000 0.627 354 A CB -0.736 18.092 19.000 -0.287 0.000 0.818 354 A HN 0.325 nan 8.150 nan 0.000 0.445 355 L N -0.371 120.981 121.223 0.216 0.000 2.042 355 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 355 L C 2.357 179.288 176.870 0.102 0.000 1.076 355 L CA 0.920 55.878 54.840 0.197 0.000 0.749 355 L CB -0.447 41.571 42.059 -0.068 0.000 0.893 355 L HN 0.337 nan 8.230 nan 0.000 0.432 356 I N -0.404 120.235 120.570 0.115 0.000 2.353 356 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 356 I C 2.630 178.840 176.117 0.156 0.000 1.119 356 I CA 1.361 62.757 61.300 0.160 0.000 1.417 356 I CB -0.996 37.117 38.000 0.189 0.000 1.078 356 I HN 0.284 nan 8.210 nan 0.000 0.421 357 R N 0.028 120.616 120.500 0.146 0.000 2.075 357 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 357 R C 2.272 178.634 176.300 0.104 0.000 1.126 357 R CA 1.811 57.976 56.100 0.108 0.000 0.963 357 R CB -0.401 29.954 30.300 0.091 0.000 0.858 357 R HN 0.316 nan 8.270 nan 0.000 0.435 358 T N -0.142 114.517 114.554 0.174 0.000 2.809 358 T HA -0.089 4.261 4.350 -0.000 0.000 0.260 358 T C 2.004 176.797 174.700 0.156 0.000 1.039 358 T CA 1.101 63.302 62.100 0.170 0.000 1.141 358 T CB -0.114 68.946 68.868 0.320 0.000 0.869 358 T HN 0.337 nan 8.240 nan 0.000 0.437 359 C N 0.412 119.843 119.300 0.218 0.000 2.504 359 C HA 0.380 4.840 4.460 -0.000 0.000 0.279 359 C C 2.527 177.649 174.990 0.220 0.000 1.358 359 C CA -0.103 59.068 59.018 0.255 0.000 1.747 359 C CB -0.945 27.056 27.740 0.435 0.000 2.037 359 C HN 0.462 nan 8.230 nan 0.000 0.503 360 L N -0.352 120.991 121.223 0.200 0.000 2.433 360 L HA 0.199 4.539 4.340 -0.000 0.000 0.200 360 L C 2.060 178.990 176.870 0.100 0.000 1.059 360 L CA 0.819 55.751 54.840 0.153 0.000 0.835 360 L CB -0.506 41.656 42.059 0.172 0.000 1.076 360 L HN 0.199 nan 8.230 nan 0.000 0.481 361 L N -0.183 121.096 121.223 0.093 0.000 2.554 361 L HA 0.077 4.417 4.340 -0.000 0.000 0.226 361 L C 0.096 176.993 176.870 0.044 0.000 1.137 361 L CA 0.042 54.918 54.840 0.061 0.000 0.863 361 L CB -0.229 41.865 42.059 0.057 0.000 0.985 361 L HN 0.387 nan 8.230 nan 0.000 0.451 362 N N 1.535 120.265 118.700 0.051 0.000 2.756 362 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 362 N C -0.172 175.339 175.510 0.002 0.000 1.062 362 N CA 0.788 53.856 53.050 0.031 0.000 0.696 362 N CB -0.992 37.512 38.487 0.028 0.000 0.946 362 N HN 0.524 nan 8.380 nan 0.000 0.548 363 E N 0.107 120.298 120.200 -0.014 0.000 2.313 363 E HA 0.466 4.816 4.350 -0.000 0.000 0.272 363 E C 0.753 177.296 176.600 -0.094 0.000 1.038 363 E CA -0.252 56.111 56.400 -0.061 0.000 0.863 363 E CB 1.048 30.690 29.700 -0.096 0.000 1.060 363 E HN 0.394 nan 8.360 nan 0.000 0.402 364 T N -0.894 113.600 114.554 -0.101 0.000 2.896 364 T HA 0.820 5.170 4.350 -0.000 0.000 0.297 364 T C -0.105 174.530 174.700 -0.109 0.000 1.108 364 T CA -0.473 61.567 62.100 -0.101 0.000 1.004 364 T CB 2.096 70.929 68.868 -0.059 0.000 1.159 364 T HN 0.616 nan 8.240 nan 0.000 0.499 365 G N 0.000 108.742 108.800 -0.096 0.000 5.446 365 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 365 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 365 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925