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 1usk_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDIKVAVVGA MSGPIAQWGD MEFNGARQAI KDINAKGGIK GDKLVGVEYD DATA SEQUENCE DAcDPKQAVA VANKIVNDGI KYVIGHLcSS STQPASDIYE DEGILMISPG DATA SEQUENCE ATNPELTQRG YQHIMRTAGL DSSQGPTAAK YILETVKPQR IAIIHDKQQY DATA SEQUENCE GEGLARSVQD GLKAANANVV FFDGITAGEK DFSALIARLK KENIDFVYYG DATA SEQUENCE GYYPEMGQML RQARSVGLKT QFMGPEGVGN ASLSNIAGDA AEGMLVTMPK DATA SEQUENCE RYDQDPANQG IVDALKADKK DPSGPYVWIT YAAVQSLATA LERTGSDEPL DATA SEQUENCE ALVKDLKANG ANTVIGPLNW DEKGDLKGFD FGVFQWHADG SSTKAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.810 40.800 0.018 0.000 0.688 2 D N 0.695 121.108 120.400 0.022 0.000 2.450 2 D HA 0.202 4.682 4.640 -0.266 0.000 0.247 2 D C 0.108 176.434 176.300 0.042 0.000 1.162 2 D CA 0.415 54.431 54.000 0.027 0.000 0.879 2 D CB 0.352 41.165 40.800 0.021 0.000 1.163 2 D HN 0.195 nan 8.370 nan 0.000 0.472 3 I N 3.204 123.807 120.570 0.055 0.000 2.301 3 I HA 0.057 4.068 4.170 -0.266 0.000 0.292 3 I C 0.931 177.109 176.117 0.102 0.000 1.046 3 I CA -0.287 61.072 61.300 0.099 0.000 1.282 3 I CB 0.417 38.475 38.000 0.097 0.000 1.409 3 I HN -0.080 nan 8.210 nan 0.000 0.484 4 K N 5.283 125.744 120.400 0.102 0.000 2.249 4 K HA 0.592 4.752 4.320 -0.266 0.000 0.280 4 K C -0.927 175.754 176.600 0.135 0.000 1.033 4 K CA -0.497 55.843 56.287 0.088 0.000 0.946 4 K CB 1.744 34.276 32.500 0.053 0.000 1.005 4 K HN 0.286 nan 8.250 nan 0.000 0.469 5 V N 2.346 122.332 119.914 0.120 0.000 2.488 5 V HA 0.266 4.226 4.120 -0.266 0.000 0.293 5 V C -0.431 175.733 176.094 0.118 0.000 1.027 5 V CA -1.136 61.241 62.300 0.130 0.000 0.862 5 V CB 1.554 33.438 31.823 0.101 0.000 1.008 5 V HN 0.930 nan 8.190 nan 0.000 0.428 6 A N 4.822 127.709 122.820 0.111 0.000 2.488 6 A HA 0.619 4.779 4.320 -0.266 0.000 0.249 6 A C -0.227 177.429 177.584 0.120 0.000 1.083 6 A CA -0.013 52.130 52.037 0.178 0.000 0.768 6 A CB 0.418 19.432 19.000 0.024 0.000 1.017 6 A HN 0.785 nan 8.150 nan 0.000 0.496 7 V N 3.971 124.007 119.914 0.202 0.000 2.409 7 V HA 0.464 4.424 4.120 -0.266 0.000 0.291 7 V C -0.411 175.793 176.094 0.183 0.000 1.020 7 V CA -0.406 61.959 62.300 0.109 0.000 0.848 7 V CB 1.431 33.317 31.823 0.106 0.000 0.990 7 V HN 0.643 nan 8.190 nan 0.000 0.430 8 V N 3.891 123.783 119.914 -0.038 0.000 2.531 8 V HA 1.016 4.977 4.120 -0.266 0.000 0.301 8 V C 0.439 176.461 176.094 -0.121 0.000 1.034 8 V CA 0.114 62.373 62.300 -0.068 0.000 0.865 8 V CB 1.255 32.767 31.823 -0.518 0.000 0.995 8 V HN 1.081 nan 8.190 nan 0.000 0.424 9 G N 2.591 111.455 108.800 0.106 0.000 2.490 9 G HA2 0.653 4.454 3.960 -0.266 0.000 0.308 9 G HA3 0.653 4.454 3.960 -0.266 0.000 0.308 9 G C -1.117 173.948 174.900 0.274 0.000 1.286 9 G CA -0.143 45.014 45.100 0.095 0.000 0.825 9 G HN 1.032 nan 8.290 nan 0.000 0.479 10 A N 0.244 123.194 122.820 0.217 0.000 2.376 10 A HA 0.569 4.729 4.320 -0.266 0.000 0.298 10 A C 0.957 178.673 177.584 0.221 0.000 1.271 10 A CA -0.114 52.031 52.037 0.180 0.000 0.926 10 A CB -0.288 18.775 19.000 0.106 0.000 1.141 10 A HN 0.556 nan 8.150 nan 0.000 0.539 11 M N 1.968 121.648 119.600 0.133 0.000 2.441 11 M HA 0.094 4.414 4.480 -0.266 0.000 0.244 11 M C 0.579 176.885 176.300 0.011 0.000 1.122 11 M CA 0.387 55.698 55.300 0.018 0.000 1.041 11 M CB -0.168 32.347 32.600 -0.140 0.000 1.438 11 M HN 0.784 nan 8.290 nan 0.000 0.484 12 S N -0.802 114.918 115.700 0.032 0.000 2.720 12 S HA 0.921 5.232 4.470 -0.266 0.000 0.287 12 S C 0.015 174.632 174.600 0.028 0.000 1.168 12 S CA -0.203 58.010 58.200 0.021 0.000 0.832 12 S CB 1.837 65.044 63.200 0.010 0.000 1.166 12 S HN 0.494 nan 8.310 nan 0.000 0.493 13 G N 0.921 109.732 108.800 0.018 0.000 2.710 13 G HA2 -0.009 3.791 3.960 -0.266 0.000 0.668 13 G HA3 -0.009 3.791 3.960 -0.266 0.000 0.668 13 G C -2.129 172.773 174.900 0.003 0.000 1.320 13 G CA -0.242 44.864 45.100 0.009 0.000 0.860 13 G HN 0.760 nan 8.290 nan 0.000 0.538 14 P HA 0.087 nan 4.420 nan 0.000 0.233 14 P C 1.209 178.452 177.300 -0.094 0.000 1.167 14 P CA 1.618 64.691 63.100 -0.045 0.000 0.770 14 P CB -0.116 31.549 31.700 -0.058 0.000 0.837 15 I N -5.399 115.125 120.570 -0.076 0.000 3.283 15 I HA 0.567 4.577 4.170 -0.266 0.000 0.342 15 I C 1.256 177.442 176.117 0.116 0.000 1.510 15 I CA -0.715 60.577 61.300 -0.015 0.000 1.006 15 I CB 0.251 38.158 38.000 -0.155 0.000 1.596 15 I HN -0.327 nan 8.210 nan 0.000 0.509 16 A N 0.647 123.525 122.820 0.097 0.000 2.121 16 A HA -0.112 4.049 4.320 -0.266 0.000 0.218 16 A C 2.259 179.907 177.584 0.106 0.000 1.154 16 A CA 1.055 53.153 52.037 0.101 0.000 0.679 16 A CB -0.291 18.749 19.000 0.066 0.000 0.795 16 A HN 0.631 nan 8.150 nan 0.000 0.458 17 Q N -1.095 118.744 119.800 0.066 0.000 2.167 17 Q HA -0.183 3.997 4.340 -0.266 0.000 0.202 17 Q C 1.766 177.736 176.000 -0.050 0.000 0.970 17 Q CA 1.354 57.114 55.803 -0.070 0.000 0.855 17 Q CB -0.173 28.392 28.738 -0.288 0.000 0.911 17 Q HN 0.911 nan 8.270 nan 0.000 0.438 18 W N -0.193 121.177 121.300 0.117 0.000 2.355 18 W HA -0.116 4.617 4.660 0.121 0.000 0.309 18 W C 2.268 178.815 176.519 0.047 0.000 1.206 18 W CA 0.784 58.174 57.345 0.075 0.000 1.284 18 W CB -0.547 28.914 29.460 0.001 0.000 1.145 18 W HN 0.254 nan 8.180 nan 0.000 0.502 19 G N 0.171 109.146 108.800 0.292 0.000 2.450 19 G HA2 -0.278 3.523 3.960 -0.266 0.000 0.220 19 G HA3 -0.278 3.523 3.960 -0.266 0.000 0.220 19 G C 1.046 176.143 174.900 0.328 0.000 1.130 19 G CA 1.492 46.750 45.100 0.262 0.000 0.760 19 G HN 0.125 nan 8.290 nan 0.000 0.557 20 D N 0.509 121.054 120.400 0.242 0.000 2.123 20 D HA -0.089 4.392 4.640 -0.266 0.000 0.196 20 D C 2.601 179.012 176.300 0.184 0.000 0.992 20 D CA 0.854 54.972 54.000 0.197 0.000 0.833 20 D CB -0.262 40.594 40.800 0.093 0.000 0.954 20 D HN 0.340 nan 8.370 nan 0.000 0.455 21 M N 0.284 119.994 119.600 0.183 0.000 2.132 21 M HA -0.122 4.198 4.480 -0.266 0.000 0.263 21 M C 2.218 178.599 176.300 0.135 0.000 1.065 21 M CA 1.120 56.524 55.300 0.174 0.000 1.122 21 M CB -0.186 32.593 32.600 0.298 0.000 1.365 21 M HN -0.008 nan 8.290 nan 0.000 0.411 22 E N 0.486 120.752 120.200 0.110 0.000 2.058 22 E HA -0.201 3.990 4.350 -0.266 0.000 0.194 22 E C 1.728 178.242 176.600 -0.143 0.000 0.997 22 E CA 1.607 57.970 56.400 -0.062 0.000 0.801 22 E CB -0.017 29.532 29.700 -0.251 0.000 0.746 22 E HN 0.426 nan 8.360 nan 0.000 0.450 23 F N 1.025 121.005 119.950 0.049 0.000 2.259 23 F HA -0.051 4.325 4.527 -0.252 0.000 0.298 23 F C 2.248 178.055 175.800 0.011 0.000 1.088 23 F CA 0.641 58.655 58.000 0.024 0.000 1.358 23 F CB -0.260 38.750 39.000 0.016 0.000 1.040 23 F HN 0.048 nan 8.300 nan 0.000 0.505 24 N N 0.249 119.048 118.700 0.166 0.000 2.142 24 N HA -0.106 4.475 4.740 -0.266 0.000 0.186 24 N C 2.258 177.787 175.510 0.032 0.000 1.023 24 N CA 1.395 54.492 53.050 0.077 0.000 0.852 24 N CB -0.954 37.558 38.487 0.041 0.000 0.998 24 N HN 0.337 nan 8.380 nan 0.000 0.424 25 G N 0.166 108.973 108.800 0.012 0.000 2.403 25 G HA2 -0.053 3.748 3.960 -0.266 0.000 0.216 25 G HA3 -0.053 3.748 3.960 -0.266 0.000 0.216 25 G C 1.627 176.547 174.900 0.034 0.000 1.154 25 G CA 0.937 46.049 45.100 0.019 0.000 0.784 25 G HN 0.428 nan 8.290 nan 0.000 0.538 26 A N 0.965 123.781 122.820 -0.007 0.000 1.855 26 A HA 0.049 4.209 4.320 -0.266 0.000 0.215 26 A C 2.399 179.958 177.584 -0.042 0.000 1.191 26 A CA 1.546 53.554 52.037 -0.049 0.000 0.613 26 A CB -0.422 18.553 19.000 -0.041 0.000 0.829 26 A HN 0.307 nan 8.150 nan 0.000 0.442 27 R N -1.127 119.387 120.500 0.024 0.000 2.103 27 R HA -0.211 3.969 4.340 -0.266 0.000 0.242 27 R C 2.508 178.807 176.300 -0.002 0.000 1.142 27 R CA 1.863 57.978 56.100 0.025 0.000 0.960 27 R CB -0.254 30.079 30.300 0.055 0.000 0.858 27 R HN 0.622 nan 8.270 nan 0.000 0.439 28 Q N 0.203 120.013 119.800 0.017 0.000 2.119 28 Q HA -0.035 4.145 4.340 -0.266 0.000 0.201 28 Q C 1.820 177.815 176.000 -0.008 0.000 0.972 28 Q CA 1.782 57.623 55.803 0.065 0.000 0.847 28 Q CB -0.083 28.746 28.738 0.151 0.000 0.903 28 Q HN 0.351 nan 8.270 nan 0.000 0.433 29 A N 0.020 122.652 122.820 -0.313 0.000 1.898 29 A HA -0.088 4.072 4.320 -0.266 0.000 0.216 29 A C 2.092 179.478 177.584 -0.330 0.000 1.181 29 A CA 1.257 52.820 52.037 -0.789 0.000 0.620 29 A CB -0.640 17.673 19.000 -1.144 0.000 0.819 29 A HN 0.448 nan 8.150 nan 0.000 0.442 30 I N -0.471 119.984 120.570 -0.193 0.000 2.286 30 I HA -0.263 3.748 4.170 -0.266 0.000 0.248 30 I C 2.538 178.620 176.117 -0.058 0.000 1.115 30 I CA 1.840 63.081 61.300 -0.100 0.000 1.392 30 I CB -0.152 37.815 38.000 -0.054 0.000 1.065 30 I HN 0.376 nan 8.210 nan 0.000 0.418 31 K N 0.665 121.041 120.400 -0.039 0.000 2.103 31 K HA -0.185 3.975 4.320 -0.266 0.000 0.204 31 K C 1.523 178.127 176.600 0.007 0.000 1.052 31 K CA 1.548 57.831 56.287 -0.006 0.000 0.945 31 K CB 0.077 32.584 32.500 0.012 0.000 0.722 31 K HN 0.207 nan 8.250 nan 0.000 0.443 32 D N 0.621 121.028 120.400 0.011 0.000 2.149 32 D HA -0.073 4.407 4.640 -0.266 0.000 0.201 32 D C 1.872 178.185 176.300 0.023 0.000 0.972 32 D CA 0.908 54.937 54.000 0.048 0.000 0.835 32 D CB 0.021 40.900 40.800 0.132 0.000 0.966 32 D HN 0.262 nan 8.370 nan 0.000 0.476 33 I N 1.066 121.625 120.570 -0.018 0.000 2.286 33 I HA -0.204 3.806 4.170 -0.266 0.000 0.245 33 I C 1.875 177.986 176.117 -0.009 0.000 1.104 33 I CA 0.683 61.972 61.300 -0.019 0.000 1.397 33 I CB -0.114 37.854 38.000 -0.053 0.000 1.072 33 I HN -0.087 nan 8.210 nan 0.000 0.417 34 N N 1.199 119.893 118.700 -0.011 0.000 2.188 34 N HA -0.104 4.477 4.740 -0.266 0.000 0.184 34 N C 1.889 177.402 175.510 0.005 0.000 1.018 34 N CA 1.491 54.539 53.050 -0.003 0.000 0.858 34 N CB -0.358 38.127 38.487 -0.004 0.000 0.989 34 N HN 0.327 nan 8.380 nan 0.000 0.426 35 A N 0.984 123.810 122.820 0.011 0.000 2.019 35 A HA -0.082 4.079 4.320 -0.266 0.000 0.219 35 A C 1.918 179.513 177.584 0.018 0.000 1.164 35 A CA 1.210 53.257 52.037 0.017 0.000 0.644 35 A CB -0.163 18.852 19.000 0.025 0.000 0.805 35 A HN 0.187 nan 8.150 nan 0.000 0.449 36 K N -1.810 118.601 120.400 0.018 0.000 2.404 36 K HA 0.237 4.397 4.320 -0.266 0.000 0.194 36 K C 0.879 177.486 176.600 0.013 0.000 1.023 36 K CA 0.545 56.843 56.287 0.019 0.000 1.094 36 K CB 0.290 32.805 32.500 0.025 0.000 0.841 36 K HN 0.596 nan 8.250 nan 0.000 0.523 37 G N 0.320 109.126 108.800 0.009 0.000 2.273 37 G HA2 -0.104 3.696 3.960 -0.266 0.000 0.162 37 G HA3 -0.104 3.696 3.960 -0.266 0.000 0.162 37 G C 0.473 175.375 174.900 0.003 0.000 1.006 37 G CA -0.165 44.939 45.100 0.006 0.000 0.704 37 G HN 0.550 nan 8.290 nan 0.000 0.487 38 G N 0.091 108.891 108.800 -0.000 0.000 2.569 38 G HA2 -0.050 3.751 3.960 -0.266 0.000 0.259 38 G HA3 -0.050 3.751 3.960 -0.266 0.000 0.259 38 G C -0.006 174.888 174.900 -0.009 0.000 1.263 38 G CA 0.039 45.136 45.100 -0.005 0.000 0.928 38 G HN 1.079 nan 8.290 nan 0.000 0.572 39 I N 2.011 122.574 120.570 -0.012 0.000 2.316 39 I HA 0.290 4.300 4.170 -0.266 0.000 0.286 39 I C 0.941 177.053 176.117 -0.007 0.000 1.107 39 I CA -0.041 61.250 61.300 -0.016 0.000 1.219 39 I CB -0.092 37.892 38.000 -0.028 0.000 1.455 39 I HN 0.668 nan 8.210 nan 0.000 0.498 40 K N 3.967 124.364 120.400 -0.004 0.000 3.096 40 K HA -0.238 3.923 4.320 -0.266 0.000 0.266 40 K C 1.026 177.627 176.600 0.002 0.000 1.043 40 K CA 0.632 56.919 56.287 -0.000 0.000 0.758 40 K CB -1.609 30.890 32.500 -0.001 0.000 1.260 40 K HN 1.041 nan 8.250 nan 0.000 0.481 41 G N -0.377 108.424 108.800 0.002 0.000 2.254 41 G HA2 -0.227 3.574 3.960 -0.266 0.000 0.225 41 G HA3 -0.227 3.574 3.960 -0.266 0.000 0.225 41 G C -0.104 174.799 174.900 0.005 0.000 1.003 41 G CA 0.275 45.377 45.100 0.004 0.000 0.622 41 G HN 0.390 nan 8.290 nan 0.000 0.507 42 D N 0.893 121.297 120.400 0.005 0.000 2.304 42 D HA 0.450 4.930 4.640 -0.266 0.000 0.247 42 D C 0.256 176.560 176.300 0.006 0.000 1.089 42 D CA 0.089 54.094 54.000 0.008 0.000 0.910 42 D CB 1.452 42.260 40.800 0.013 0.000 1.199 42 D HN 0.338 nan 8.370 nan 0.000 0.426 43 K N 1.801 122.206 120.400 0.009 0.000 2.211 43 K HA 0.319 4.479 4.320 -0.266 0.000 0.275 43 K C -0.355 176.252 176.600 0.011 0.000 1.024 43 K CA -0.613 55.678 56.287 0.007 0.000 0.887 43 K CB 0.696 33.200 32.500 0.007 0.000 1.084 43 K HN 0.321 nan 8.250 nan 0.000 0.463 44 L N 4.395 125.620 121.223 0.003 0.000 2.410 44 L HA 0.186 4.367 4.340 -0.266 0.000 0.273 44 L C -0.624 176.252 176.870 0.011 0.000 1.152 44 L CA -0.445 54.399 54.840 0.006 0.000 0.855 44 L CB 1.112 43.163 42.059 -0.014 0.000 1.129 44 L HN 0.354 nan 8.230 nan 0.000 0.463 45 V N 3.005 122.933 119.914 0.024 0.000 2.443 45 V HA 0.423 4.383 4.120 -0.266 0.000 0.293 45 V C 0.543 176.659 176.094 0.037 0.000 1.021 45 V CA -0.685 61.629 62.300 0.024 0.000 0.848 45 V CB 1.608 33.445 31.823 0.022 0.000 0.998 45 V HN 0.849 nan 8.190 nan 0.000 0.424 46 G N 3.531 112.351 108.800 0.034 0.000 2.403 46 G HA2 0.505 4.306 3.960 -0.266 0.000 0.259 46 G HA3 0.505 4.306 3.960 -0.266 0.000 0.259 46 G C -0.625 174.305 174.900 0.050 0.000 1.244 46 G CA -0.192 44.941 45.100 0.055 0.000 0.849 46 G HN 0.607 nan 8.290 nan 0.000 0.532 47 V N 2.947 122.910 119.914 0.082 0.000 2.378 47 V HA 0.307 4.268 4.120 -0.266 0.000 0.288 47 V C -0.141 175.964 176.094 0.018 0.000 1.016 47 V CA -0.866 61.445 62.300 0.019 0.000 0.840 47 V CB 1.316 33.182 31.823 0.071 0.000 0.994 47 V HN 0.787 nan 8.190 nan 0.000 0.431 48 E N 4.208 124.335 120.200 -0.120 0.000 2.197 48 E HA 0.534 4.724 4.350 -0.266 0.000 0.281 48 E C -1.623 174.831 176.600 -0.242 0.000 0.995 48 E CA -0.461 55.933 56.400 -0.010 0.000 0.808 48 E CB 1.725 31.373 29.700 -0.086 0.000 1.093 48 E HN 0.635 nan 8.360 nan 0.000 0.394 49 Y N 0.733 121.090 120.300 0.096 0.000 2.446 49 Y HA 0.204 4.593 4.550 -0.269 0.000 0.345 49 Y C -0.176 175.769 175.900 0.076 0.000 0.984 49 Y CA -1.160 56.967 58.100 0.046 0.000 1.058 49 Y CB 1.676 40.151 38.460 0.026 0.000 1.220 49 Y HN 0.414 nan 8.280 nan 0.000 0.455 50 D N 1.921 122.418 120.400 0.162 0.000 2.392 50 D HA 0.130 4.610 4.640 -0.266 0.000 0.228 50 D C 0.040 176.418 176.300 0.130 0.000 1.074 50 D CA -0.555 53.517 54.000 0.120 0.000 0.838 50 D CB 0.896 41.713 40.800 0.029 0.000 1.067 50 D HN 0.670 nan 8.370 nan 0.000 0.511 51 D N 3.252 123.734 120.400 0.136 0.000 2.379 51 D HA 0.095 4.575 4.640 -0.266 0.000 0.208 51 D C 1.085 177.449 176.300 0.107 0.000 1.065 51 D CA 0.420 54.501 54.000 0.135 0.000 0.848 51 D CB -0.182 40.740 40.800 0.204 0.000 0.949 51 D HN 0.424 nan 8.370 nan 0.000 0.509 52 A N -0.614 122.263 122.820 0.094 0.000 2.861 52 A HA -0.273 3.887 4.320 -0.266 0.000 0.261 52 A C 1.295 178.908 177.584 0.049 0.000 1.351 52 A CA 0.506 52.582 52.037 0.065 0.000 0.904 52 A CB -2.778 16.251 19.000 0.048 0.000 1.076 52 A HN 0.782 nan 8.150 nan 0.000 0.729 53 c N -1.135 117.502 118.600 0.062 0.000 4.056 53 c HA -0.066 4.344 4.570 -0.266 0.000 0.302 53 c C 0.212 174.324 174.090 0.036 0.000 1.356 53 c CA 1.657 58.007 56.329 0.034 0.000 2.074 53 c CB -2.219 40.266 42.510 -0.040 0.000 1.328 53 c HN 1.345 nan 8.230 nan 0.000 0.684 54 D N -0.992 119.443 120.400 0.057 0.000 2.788 54 D HA 0.451 4.931 4.640 -0.266 0.000 0.247 54 D C -0.965 175.363 176.300 0.046 0.000 1.236 54 D CA -1.655 52.373 54.000 0.048 0.000 0.898 54 D CB 1.680 42.506 40.800 0.044 0.000 1.401 54 D HN -0.029 nan 8.370 nan 0.000 0.549 55 P HA -0.228 nan 4.420 nan 0.000 0.216 55 P C 1.156 178.460 177.300 0.007 0.000 1.157 55 P CA 1.359 64.466 63.100 0.011 0.000 0.880 55 P CB 0.274 31.981 31.700 0.011 0.000 0.791 56 K N -0.346 120.064 120.400 0.016 0.000 2.025 56 K HA -0.174 3.986 4.320 -0.266 0.000 0.207 56 K C 2.291 178.906 176.600 0.025 0.000 1.049 56 K CA 1.372 57.668 56.287 0.014 0.000 0.933 56 K CB -0.315 32.194 32.500 0.016 0.000 0.714 56 K HN 0.106 nan 8.250 nan 0.000 0.438 57 Q N -0.507 119.318 119.800 0.042 0.000 2.224 57 Q HA -0.103 4.077 4.340 -0.266 0.000 0.203 57 Q C 1.847 177.901 176.000 0.090 0.000 0.970 57 Q CA 1.122 56.962 55.803 0.061 0.000 0.865 57 Q CB 0.033 28.812 28.738 0.069 0.000 0.922 57 Q HN 0.381 nan 8.270 nan 0.000 0.445 58 A N -0.259 122.618 122.820 0.095 0.000 1.929 58 A HA -0.096 4.065 4.320 -0.266 0.000 0.216 58 A C 2.146 179.764 177.584 0.057 0.000 1.176 58 A CA 0.953 53.080 52.037 0.151 0.000 0.628 58 A CB -0.323 18.710 19.000 0.054 0.000 0.816 58 A HN 0.224 nan 8.150 nan 0.000 0.444 59 V N -0.272 119.634 119.914 -0.014 0.000 2.548 59 V HA -0.179 3.781 4.120 -0.266 0.000 0.249 59 V C 2.973 179.052 176.094 -0.025 0.000 1.055 59 V CA 1.683 63.948 62.300 -0.058 0.000 1.065 59 V CB -0.942 30.848 31.823 -0.055 0.000 0.681 59 V HN 0.594 nan 8.190 nan 0.000 0.462 60 A N -0.368 122.461 122.820 0.015 0.000 1.930 60 A HA -0.115 4.045 4.320 -0.266 0.000 0.217 60 A C 2.363 179.973 177.584 0.045 0.000 1.175 60 A CA 1.801 53.855 52.037 0.028 0.000 0.627 60 A CB -0.485 18.539 19.000 0.041 0.000 0.815 60 A HN 0.327 nan 8.150 nan 0.000 0.443 61 V N -0.295 119.663 119.914 0.073 0.000 2.379 61 V HA -0.171 3.789 4.120 -0.266 0.000 0.245 61 V C 3.031 179.121 176.094 -0.006 0.000 1.044 61 V CA 1.728 64.063 62.300 0.058 0.000 1.036 61 V CB -1.002 30.878 31.823 0.095 0.000 0.664 61 V HN 0.594 nan 8.190 nan 0.000 0.453 62 A N 0.326 123.178 122.820 0.053 0.000 1.902 62 A HA -0.270 3.890 4.320 -0.266 0.000 0.217 62 A C 2.014 179.598 177.584 -0.000 0.000 1.181 62 A CA 2.289 54.340 52.037 0.023 0.000 0.623 62 A CB -0.863 17.911 19.000 -0.377 0.000 0.818 62 A HN 0.679 nan 8.150 nan 0.000 0.443 63 N N -0.809 117.870 118.700 -0.035 0.000 2.166 63 N HA -0.171 4.409 4.740 -0.266 0.000 0.186 63 N C 1.843 177.356 175.510 0.004 0.000 1.019 63 N CA 1.491 54.529 53.050 -0.020 0.000 0.856 63 N CB -0.135 38.339 38.487 -0.021 0.000 0.993 63 N HN 0.552 nan 8.380 nan 0.000 0.426 64 K N 0.927 121.335 120.400 0.013 0.000 2.097 64 K HA 0.003 4.163 4.320 -0.266 0.000 0.205 64 K C 1.749 178.363 176.600 0.022 0.000 1.050 64 K CA 0.747 57.059 56.287 0.042 0.000 0.938 64 K CB 0.073 32.635 32.500 0.103 0.000 0.718 64 K HN 0.122 nan 8.250 nan 0.000 0.442 65 I N 0.306 120.838 120.570 -0.063 0.000 2.315 65 I HA -0.253 3.757 4.170 -0.266 0.000 0.248 65 I C 1.947 178.058 176.117 -0.011 0.000 1.117 65 I CA 0.741 61.985 61.300 -0.094 0.000 1.404 65 I CB -0.000 37.899 38.000 -0.168 0.000 1.071 65 I HN -0.026 nan 8.210 nan 0.000 0.419 66 V N 0.597 120.524 119.914 0.022 0.000 2.358 66 V HA -0.288 3.672 4.120 -0.266 0.000 0.246 66 V C 2.167 178.260 176.094 -0.001 0.000 1.047 66 V CA 1.997 64.304 62.300 0.011 0.000 1.035 66 V CB -0.816 31.014 31.823 0.013 0.000 0.658 66 V HN 0.524 nan 8.190 nan 0.000 0.452 67 N N -0.079 118.627 118.700 0.009 0.000 2.396 67 N HA -0.150 4.430 4.740 -0.266 0.000 0.180 67 N C 1.095 176.617 175.510 0.020 0.000 1.028 67 N CA 1.104 54.161 53.050 0.012 0.000 0.893 67 N CB 0.048 38.547 38.487 0.019 0.000 0.967 67 N HN 0.468 nan 8.380 nan 0.000 0.440 68 D N -0.620 119.799 120.400 0.033 0.000 2.348 68 D HA 0.091 4.571 4.640 -0.266 0.000 0.211 68 D C 1.254 177.565 176.300 0.018 0.000 0.998 68 D CA 0.642 54.670 54.000 0.047 0.000 0.873 68 D CB 0.083 40.948 40.800 0.108 0.000 0.925 68 D HN 0.393 nan 8.370 nan 0.000 0.524 69 G N 0.808 109.604 108.800 -0.008 0.000 2.176 69 G HA2 -0.281 3.520 3.960 -0.266 0.000 0.253 69 G HA3 -0.281 3.520 3.960 -0.266 0.000 0.253 69 G C 0.324 175.180 174.900 -0.073 0.000 0.979 69 G CA -0.195 44.884 45.100 -0.035 0.000 0.641 69 G HN 0.343 nan 8.290 nan 0.000 0.530 70 I N 0.532 121.060 120.570 -0.071 0.000 2.496 70 I HA 0.247 4.257 4.170 -0.266 0.000 0.285 70 I C 1.426 177.401 176.117 -0.236 0.000 1.080 70 I CA 0.043 61.267 61.300 -0.127 0.000 1.404 70 I CB 1.181 39.148 38.000 -0.055 0.000 1.403 70 I HN 0.026 nan 8.210 nan 0.000 0.539 71 K N 5.065 125.192 120.400 -0.455 0.000 2.360 71 K HA 0.161 4.322 4.320 -0.266 0.000 0.196 71 K C -1.015 175.197 176.600 -0.646 0.000 1.049 71 K CA 0.296 56.206 56.287 -0.629 0.000 1.049 71 K CB 0.470 32.444 32.500 -0.877 0.000 0.881 71 K HN 0.395 nan 8.250 nan 0.000 0.542 72 Y N -0.157 120.087 120.300 -0.093 0.000 2.442 72 Y HA 0.434 4.823 4.550 -0.268 0.000 0.344 72 Y C -0.488 175.323 175.900 -0.149 0.000 0.976 72 Y CA -1.517 56.515 58.100 -0.113 0.000 1.040 72 Y CB 1.737 40.153 38.460 -0.072 0.000 1.228 72 Y HN -0.406 nan 8.280 nan 0.000 0.451 73 V N 4.939 124.822 119.914 -0.051 0.000 2.524 73 V HA 0.333 4.294 4.120 -0.266 0.000 0.297 73 V C -0.699 175.356 176.094 -0.065 0.000 1.035 73 V CA -0.708 61.506 62.300 -0.143 0.000 0.867 73 V CB 1.739 33.305 31.823 -0.429 0.000 1.004 73 V HN 0.562 nan 8.190 nan 0.000 0.426 74 I N 4.980 125.531 120.570 -0.031 0.000 2.256 74 I HA 0.723 4.733 4.170 -0.266 0.000 0.294 74 I C 0.866 176.962 176.117 -0.035 0.000 1.127 74 I CA 0.591 61.877 61.300 -0.024 0.000 1.247 74 I CB -0.083 37.899 38.000 -0.030 0.000 1.460 74 I HN 0.854 nan 8.210 nan 0.000 0.511 75 G N 5.435 114.247 108.800 0.019 0.000 2.317 75 G HA2 0.211 4.011 3.960 -0.266 0.000 0.293 75 G HA3 0.211 4.011 3.960 -0.266 0.000 0.293 75 G C -0.714 174.341 174.900 0.257 0.000 1.287 75 G CA -0.763 44.380 45.100 0.070 0.000 0.850 75 G HN 0.494 nan 8.290 nan 0.000 0.515 76 H N -1.348 117.761 119.070 0.065 0.000 2.277 76 H HA 0.426 4.817 4.556 -0.275 0.000 0.301 76 H C 1.271 176.580 175.328 -0.032 0.000 1.655 76 H CA -0.294 55.772 56.048 0.029 0.000 1.483 76 H CB 1.232 31.027 29.762 0.054 0.000 1.741 76 H HN 0.253 nan 8.280 nan 0.000 0.712 77 L N -0.038 121.230 121.223 0.075 0.000 2.185 77 L HA 0.133 4.314 4.340 -0.266 0.000 0.198 77 L C 0.543 177.338 176.870 -0.125 0.000 1.079 77 L CA 1.048 55.840 54.840 -0.079 0.000 0.780 77 L CB 0.249 42.249 42.059 -0.099 0.000 0.955 77 L HN 0.465 nan 8.230 nan 0.000 0.462 78 c N -0.798 117.759 118.600 -0.070 0.000 2.422 78 c HA 0.342 4.752 4.570 -0.266 0.000 0.364 78 c C 2.226 176.309 174.090 -0.010 0.000 1.251 78 c CA -0.300 55.981 56.329 -0.081 0.000 2.441 78 c CB 1.159 43.633 42.510 -0.059 0.000 2.393 78 c HN 0.488 nan 8.230 nan 0.000 0.606 79 S N 1.163 116.878 115.700 0.025 0.000 2.371 79 S HA -0.131 4.179 4.470 -0.266 0.000 0.224 79 S C 2.081 176.706 174.600 0.041 0.000 1.029 79 S CA 1.672 59.903 58.200 0.052 0.000 0.978 79 S CB -0.302 62.966 63.200 0.114 0.000 0.833 79 S HN 0.961 nan 8.310 nan 0.000 0.466 80 S N 1.747 117.486 115.700 0.064 0.000 2.453 80 S HA -0.046 4.265 4.470 -0.266 0.000 0.231 80 S C 1.842 176.449 174.600 0.012 0.000 1.005 80 S CA 1.141 59.369 58.200 0.046 0.000 0.949 80 S CB -0.369 62.878 63.200 0.079 0.000 0.774 80 S HN 0.568 nan 8.310 nan 0.000 0.510 81 S N 0.360 116.065 115.700 0.008 0.000 2.483 81 S HA 0.065 4.375 4.470 -0.266 0.000 0.221 81 S C 1.754 176.263 174.600 -0.151 0.000 1.030 81 S CA 0.627 58.813 58.200 -0.022 0.000 0.925 81 S CB -0.949 62.288 63.200 0.062 0.000 0.795 81 S HN 0.435 nan 8.310 nan 0.000 0.511 82 T N 2.120 116.614 114.554 -0.100 0.000 2.857 82 T HA -0.007 4.183 4.350 -0.266 0.000 0.266 82 T C 1.888 176.506 174.700 -0.137 0.000 1.048 82 T CA 1.357 63.370 62.100 -0.145 0.000 1.139 82 T CB -0.313 68.556 68.868 0.001 0.000 0.874 82 T HN 0.482 nan 8.240 nan 0.000 0.455 83 Q N 0.436 120.188 119.800 -0.080 0.000 2.016 83 Q HA -0.064 4.116 4.340 -0.266 0.000 0.200 83 Q C -0.637 175.318 176.000 -0.075 0.000 0.978 83 Q CA 1.319 57.087 55.803 -0.058 0.000 0.833 83 Q CB -0.623 28.088 28.738 -0.044 0.000 0.895 83 Q HN 0.381 nan 8.270 nan 0.000 0.427 84 P HA -0.110 nan 4.420 nan 0.000 0.218 84 P C 0.682 177.863 177.300 -0.198 0.000 1.149 84 P CA 1.736 64.771 63.100 -0.109 0.000 0.817 84 P CB -0.103 31.541 31.700 -0.093 0.000 0.785 85 A N 0.962 123.588 122.820 -0.323 0.000 1.969 85 A HA -0.128 4.032 4.320 -0.266 0.000 0.218 85 A C 2.436 179.644 177.584 -0.628 0.000 1.169 85 A CA 2.039 53.737 52.037 -0.565 0.000 0.635 85 A CB -1.457 17.046 19.000 -0.829 0.000 0.810 85 A HN 0.382 nan 8.150 nan 0.000 0.445 86 S N 0.140 115.710 115.700 -0.215 0.000 2.447 86 S HA -0.149 4.162 4.470 -0.266 0.000 0.233 86 S C 1.247 175.897 174.600 0.084 0.000 1.006 86 S CA 1.246 59.484 58.200 0.062 0.000 0.957 86 S CB -0.401 62.919 63.200 0.200 0.000 0.773 86 S HN 0.502 nan 8.310 nan 0.000 0.507 87 D N 1.947 122.368 120.400 0.035 0.000 2.117 87 D HA 0.029 4.509 4.640 -0.266 0.000 0.197 87 D C 1.853 178.066 176.300 -0.145 0.000 0.987 87 D CA 1.084 55.096 54.000 0.022 0.000 0.829 87 D CB -0.348 40.469 40.800 0.028 0.000 0.961 87 D HN 0.465 nan 8.370 nan 0.000 0.460 88 I N 0.159 120.587 120.570 -0.236 0.000 2.252 88 I HA -0.269 3.741 4.170 -0.266 0.000 0.245 88 I C 2.068 178.074 176.117 -0.185 0.000 1.102 88 I CA 0.810 61.960 61.300 -0.250 0.000 1.385 88 I CB -0.155 37.647 38.000 -0.329 0.000 1.064 88 I HN -0.035 nan 8.210 nan 0.000 0.414 89 Y N 0.648 120.888 120.300 -0.100 0.000 2.200 89 Y HA -0.229 4.158 4.550 -0.272 0.000 0.290 89 Y C 2.566 178.324 175.900 -0.237 0.000 1.137 89 Y CA 1.188 59.215 58.100 -0.121 0.000 1.163 89 Y CB -0.936 37.494 38.460 -0.049 0.000 0.988 89 Y HN 0.173 nan 8.280 nan 0.000 0.518 90 E N 0.548 120.661 120.200 -0.144 0.000 2.077 90 E HA -0.178 4.012 4.350 -0.266 0.000 0.193 90 E C 1.589 177.932 176.600 -0.428 0.000 0.989 90 E CA 1.740 57.899 56.400 -0.402 0.000 0.800 90 E CB -0.252 29.021 29.700 -0.712 0.000 0.746 90 E HN 0.294 nan 8.360 nan 0.000 0.452 91 D N 0.094 120.315 120.400 -0.298 0.000 2.178 91 D HA -0.126 4.354 4.640 -0.266 0.000 0.201 91 D C 1.279 177.468 176.300 -0.185 0.000 0.980 91 D CA 0.925 54.794 54.000 -0.217 0.000 0.842 91 D CB 0.010 40.716 40.800 -0.157 0.000 0.948 91 D HN 0.270 nan 8.370 nan 0.000 0.472 92 E N -0.444 119.653 120.200 -0.171 0.000 2.474 92 E HA 0.177 4.367 4.350 -0.266 0.000 0.195 92 E C 0.926 177.432 176.600 -0.156 0.000 1.039 92 E CA 0.182 56.509 56.400 -0.122 0.000 0.881 92 E CB 0.574 30.240 29.700 -0.057 0.000 0.970 92 E HN 0.214 nan 8.360 nan 0.000 0.486 93 G N 2.111 110.719 108.800 -0.320 0.000 2.326 93 G HA2 -0.271 3.529 3.960 -0.266 0.000 0.286 93 G HA3 -0.271 3.529 3.960 -0.266 0.000 0.286 93 G C -0.036 174.793 174.900 -0.118 0.000 1.096 93 G CA 0.145 45.020 45.100 -0.376 0.000 1.003 93 G HN 0.208 nan 8.290 nan 0.000 0.503 94 I N -0.079 120.422 120.570 -0.116 0.000 2.433 94 I HA 0.441 4.452 4.170 -0.266 0.000 0.292 94 I C 0.684 176.829 176.117 0.046 0.000 1.001 94 I CA -1.139 60.139 61.300 -0.037 0.000 1.119 94 I CB 1.868 39.813 38.000 -0.092 0.000 1.289 94 I HN 0.257 nan 8.210 nan 0.000 0.438 95 L N 7.129 128.403 121.223 0.085 0.000 2.455 95 L HA 0.291 4.472 4.340 -0.266 0.000 0.272 95 L C -0.453 176.402 176.870 -0.026 0.000 1.174 95 L CA 0.624 55.523 54.840 0.098 0.000 0.869 95 L CB 0.248 42.415 42.059 0.181 0.000 1.130 95 L HN 0.658 nan 8.230 nan 0.000 0.474 96 M N 7.113 126.711 119.600 -0.002 0.000 2.124 96 M HA 0.430 4.750 4.480 -0.266 0.000 0.280 96 M C -1.641 174.672 176.300 0.021 0.000 0.954 96 M CA -0.386 54.896 55.300 -0.031 0.000 0.958 96 M CB 1.291 33.919 32.600 0.046 0.000 1.611 96 M HN 0.518 nan 8.290 nan 0.000 0.449 97 I N 2.849 123.422 120.570 0.006 0.000 2.359 97 I HA 0.221 4.231 4.170 -0.266 0.000 0.284 97 I C 0.156 176.307 176.117 0.057 0.000 1.018 97 I CA -0.414 60.900 61.300 0.024 0.000 1.173 97 I CB 1.819 39.818 38.000 -0.003 0.000 1.326 97 I HN 0.563 nan 8.210 nan 0.000 0.462 98 S N 8.312 124.062 115.700 0.083 0.000 2.474 98 S HA 0.333 4.644 4.470 -0.266 0.000 0.276 98 S C -1.366 173.286 174.600 0.086 0.000 1.227 98 S CA -1.318 56.932 58.200 0.083 0.000 1.050 98 S CB 0.784 64.035 63.200 0.085 0.000 0.939 98 S HN 0.444 nan 8.310 nan 0.000 0.490 99 P HA 0.232 nan 4.420 nan 0.000 0.251 99 P C 0.858 178.239 177.300 0.135 0.000 1.223 99 P CA 0.318 63.488 63.100 0.117 0.000 0.796 99 P CB 0.177 31.933 31.700 0.093 0.000 1.068 100 G N -0.390 108.404 108.800 -0.009 0.000 2.659 100 G HA2 0.333 4.134 3.960 -0.266 0.000 0.197 100 G HA3 0.333 4.134 3.960 -0.266 0.000 0.197 100 G C 0.417 175.230 174.900 -0.144 0.000 1.099 100 G CA 0.328 45.293 45.100 -0.226 0.000 0.759 100 G HN 0.353 nan 8.290 nan 0.000 0.715 101 A N 1.361 124.153 122.820 -0.047 0.000 2.491 101 A HA 0.492 4.653 4.320 -0.266 0.000 0.261 101 A C 1.365 178.978 177.584 0.048 0.000 1.101 101 A CA 0.961 52.995 52.037 -0.006 0.000 0.772 101 A CB 0.135 19.148 19.000 0.021 0.000 1.043 101 A HN 0.504 nan 8.150 nan 0.000 0.501 102 T N -0.070 114.543 114.554 0.099 0.000 2.985 102 T HA 0.090 4.280 4.350 -0.266 0.000 0.254 102 T C 0.642 175.415 174.700 0.121 0.000 1.021 102 T CA -0.094 62.091 62.100 0.142 0.000 0.957 102 T CB -0.306 68.714 68.868 0.253 0.000 1.047 102 T HN 0.641 nan 8.240 nan 0.000 0.511 103 N N 2.826 121.599 118.700 0.121 0.000 2.483 103 N HA 0.072 4.653 4.740 -0.266 0.000 0.264 103 N C -1.824 173.705 175.510 0.032 0.000 1.197 103 N CA -1.196 51.895 53.050 0.068 0.000 0.927 103 N CB 1.652 40.180 38.487 0.069 0.000 1.065 103 N HN -0.018 nan 8.380 nan 0.000 0.461 104 P HA -0.116 nan 4.420 nan 0.000 0.218 104 P C 0.866 178.157 177.300 -0.014 0.000 1.149 104 P CA 1.043 64.145 63.100 0.004 0.000 0.817 104 P CB 0.208 31.905 31.700 -0.004 0.000 0.785 105 E N -0.547 119.637 120.200 -0.028 0.000 2.219 105 E HA -0.214 3.977 4.350 -0.266 0.000 0.198 105 E C 1.799 178.347 176.600 -0.087 0.000 0.998 105 E CA 0.475 56.842 56.400 -0.055 0.000 0.818 105 E CB -0.582 29.086 29.700 -0.054 0.000 0.741 105 E HN 0.015 nan 8.360 nan 0.000 0.477 106 L N 0.730 121.916 121.223 -0.061 0.000 2.013 106 L HA -0.178 4.002 4.340 -0.266 0.000 0.212 106 L C 2.028 178.831 176.870 -0.110 0.000 1.073 106 L CA 2.487 57.281 54.840 -0.077 0.000 0.753 106 L CB -0.624 41.427 42.059 -0.013 0.000 0.890 106 L HN 0.253 nan 8.230 nan 0.000 0.432 107 T N -3.736 110.784 114.554 -0.055 0.000 3.243 107 T HA 0.234 4.424 4.350 -0.266 0.000 0.264 107 T C 0.743 175.419 174.700 -0.040 0.000 1.000 107 T CA -0.387 61.694 62.100 -0.031 0.000 0.901 107 T CB 0.043 68.929 68.868 0.031 0.000 1.083 107 T HN 0.324 nan 8.240 nan 0.000 0.559 108 Q N 0.849 120.599 119.800 -0.085 0.000 2.141 108 Q HA 0.335 4.515 4.340 -0.266 0.000 0.248 108 Q C 0.600 176.546 176.000 -0.090 0.000 0.834 108 Q CA -0.047 55.719 55.803 -0.062 0.000 1.096 108 Q CB 0.841 29.552 28.738 -0.046 0.000 1.189 108 Q HN 0.554 nan 8.270 nan 0.000 0.471 109 R N -0.993 119.414 120.500 -0.155 0.000 2.572 109 R HA 0.253 4.433 4.340 -0.266 0.000 0.370 109 R C 0.728 177.023 176.300 -0.009 0.000 1.005 109 R CA 0.378 56.377 56.100 -0.169 0.000 1.146 109 R CB 1.088 31.136 30.300 -0.420 0.000 1.390 109 R HN 0.266 nan 8.270 nan 0.000 0.553 110 G N 0.627 109.459 108.800 0.053 0.000 2.143 110 G HA2 -0.295 3.505 3.960 -0.266 0.000 0.249 110 G HA3 -0.295 3.505 3.960 -0.266 0.000 0.249 110 G C -0.366 174.708 174.900 0.291 0.000 0.981 110 G CA -0.232 44.957 45.100 0.149 0.000 0.665 110 G HN 0.172 nan 8.290 nan 0.000 0.528 111 Y N 0.831 121.159 120.300 0.046 0.000 2.402 111 Y HA 0.360 4.751 4.550 -0.265 0.000 0.333 111 Y C 1.587 177.531 175.900 0.075 0.000 1.076 111 Y CA -0.747 57.396 58.100 0.072 0.000 1.299 111 Y CB 1.039 39.542 38.460 0.071 0.000 1.197 111 Y HN 0.166 nan 8.280 nan 0.000 0.517 112 Q N 1.656 121.590 119.800 0.223 0.000 2.408 112 Q HA -0.021 4.160 4.340 -0.266 0.000 0.205 112 Q C 0.594 176.567 176.000 -0.045 0.000 0.919 112 Q CA 0.733 56.575 55.803 0.065 0.000 0.932 112 Q CB 0.120 28.851 28.738 -0.012 0.000 1.058 112 Q HN 0.826 nan 8.270 nan 0.000 0.517 113 H N -0.801 118.293 119.070 0.040 0.000 2.549 113 H HA 0.216 4.611 4.556 -0.268 0.000 0.279 113 H C -0.183 175.168 175.328 0.039 0.000 1.018 113 H CA -0.049 56.011 56.048 0.021 0.000 1.175 113 H CB 0.781 30.549 29.762 0.010 0.000 1.485 113 H HN -0.027 nan 8.280 nan 0.000 0.543 114 I N 1.554 122.220 120.570 0.161 0.000 2.406 114 I HA 0.332 4.343 4.170 -0.266 0.000 0.290 114 I C -0.068 176.079 176.117 0.051 0.000 0.999 114 I CA -0.441 60.943 61.300 0.139 0.000 1.124 114 I CB 0.941 39.074 38.000 0.222 0.000 1.289 114 I HN 0.129 nan 8.210 nan 0.000 0.441 115 M N 6.172 125.779 119.600 0.011 0.000 2.745 115 M HA 0.692 5.012 4.480 -0.266 0.000 0.290 115 M C -0.630 175.715 176.300 0.074 0.000 1.262 115 M CA -0.914 54.374 55.300 -0.020 0.000 0.795 115 M CB 3.449 35.896 32.600 -0.255 0.000 1.758 115 M HN 0.525 nan 8.290 nan 0.000 0.461 116 R N -1.240 119.367 120.500 0.179 0.000 2.663 116 R HA 0.562 4.743 4.340 -0.266 0.000 0.267 116 R C -0.620 175.885 176.300 0.341 0.000 1.038 116 R CA -0.603 55.619 56.100 0.204 0.000 0.886 116 R CB 1.191 31.570 30.300 0.131 0.000 1.249 116 R HN 0.782 nan 8.270 nan 0.000 0.463 117 T N -2.046 112.658 114.554 0.250 0.000 3.054 117 T HA 0.368 4.559 4.350 -0.266 0.000 0.255 117 T C 0.813 175.557 174.700 0.073 0.000 1.035 117 T CA 0.176 62.410 62.100 0.223 0.000 0.941 117 T CB 0.406 69.417 68.868 0.240 0.000 1.026 117 T HN 0.671 nan 8.240 nan 0.000 0.533 118 A N 1.001 123.823 122.820 0.004 0.000 2.287 118 A HA 0.779 4.939 4.320 -0.266 0.000 0.273 118 A C 1.039 178.261 177.584 -0.602 0.000 1.091 118 A CA -0.226 51.706 52.037 -0.174 0.000 0.817 118 A CB -0.135 18.900 19.000 0.059 0.000 1.069 118 A HN 0.466 nan 8.150 nan 0.000 0.492 119 G N -1.045 107.094 108.800 -1.102 0.000 2.516 119 G HA2 0.495 4.295 3.960 -0.266 0.000 0.276 119 G HA3 0.495 4.295 3.960 -0.266 0.000 0.276 119 G C -0.369 174.472 174.900 -0.098 0.000 1.390 119 G CA -0.619 43.894 45.100 -0.978 0.000 1.050 119 G HN 0.675 nan 8.290 nan 0.000 0.519 120 L N -0.742 120.582 121.223 0.167 0.000 2.354 120 L HA 0.331 4.511 4.340 -0.266 0.000 0.269 120 L C 0.242 177.194 176.870 0.137 0.000 1.005 120 L CA -0.820 54.106 54.840 0.142 0.000 0.819 120 L CB 2.411 44.536 42.059 0.111 0.000 1.311 120 L HN 0.431 nan 8.230 nan 0.000 0.423 121 D N -0.334 120.087 120.400 0.035 0.000 2.317 121 D HA -0.094 4.386 4.640 -0.266 0.000 0.211 121 D C 1.888 178.149 176.300 -0.065 0.000 0.966 121 D CA 1.039 54.993 54.000 -0.077 0.000 0.876 121 D CB 0.298 41.041 40.800 -0.094 0.000 0.927 121 D HN 0.605 nan 8.370 nan 0.000 0.519 122 S N -0.408 115.288 115.700 -0.008 0.000 2.500 122 S HA -0.103 4.207 4.470 -0.266 0.000 0.239 122 S C 1.863 176.476 174.600 0.023 0.000 0.989 122 S CA 1.159 59.358 58.200 -0.002 0.000 0.951 122 S CB 0.064 63.274 63.200 0.016 0.000 0.759 122 S HN 0.149 nan 8.310 nan 0.000 0.523 123 S N 0.344 116.082 115.700 0.063 0.000 2.564 123 S HA 0.114 4.425 4.470 -0.266 0.000 0.231 123 S C 1.926 176.564 174.600 0.063 0.000 1.067 123 S CA 0.351 58.624 58.200 0.122 0.000 0.908 123 S CB -0.408 62.948 63.200 0.260 0.000 0.809 123 S HN 0.573 nan 8.310 nan 0.000 0.491 124 Q N 0.797 120.503 119.800 -0.157 0.000 2.119 124 Q HA 0.066 4.246 4.340 -0.266 0.000 0.201 124 Q C 2.004 177.862 176.000 -0.235 0.000 0.972 124 Q CA 1.779 57.279 55.803 -0.505 0.000 0.847 124 Q CB -0.900 27.140 28.738 -1.163 0.000 0.903 124 Q HN 0.627 nan 8.270 nan 0.000 0.433 125 G N 1.058 109.744 108.800 -0.189 0.000 2.453 125 G HA2 -0.180 3.621 3.960 -0.266 0.000 0.215 125 G HA3 -0.180 3.621 3.960 -0.266 0.000 0.215 125 G C -0.939 173.880 174.900 -0.135 0.000 1.201 125 G CA 0.709 45.702 45.100 -0.179 0.000 0.784 125 G HN 0.412 nan 8.290 nan 0.000 0.545 126 P HA -0.038 nan 4.420 nan 0.000 0.219 126 P C 1.928 179.222 177.300 -0.011 0.000 1.146 126 P CA 1.519 64.592 63.100 -0.045 0.000 0.808 126 P CB -0.182 31.507 31.700 -0.018 0.000 0.779 127 T N -0.832 113.729 114.554 0.012 0.000 2.746 127 T HA -0.119 4.072 4.350 -0.266 0.000 0.267 127 T C 1.873 176.614 174.700 0.069 0.000 1.039 127 T CA 1.599 63.735 62.100 0.059 0.000 1.142 127 T CB -0.798 68.133 68.868 0.104 0.000 0.866 127 T HN 0.064 nan 8.240 nan 0.000 0.444 128 A N 1.406 124.247 122.820 0.036 0.000 1.898 128 A HA 0.209 4.370 4.320 -0.266 0.000 0.216 128 A C 2.646 180.267 177.584 0.061 0.000 1.181 128 A CA 1.734 53.822 52.037 0.084 0.000 0.620 128 A CB -1.102 17.937 19.000 0.065 0.000 0.819 128 A HN 0.491 nan 8.150 nan 0.000 0.442 129 A N -0.198 122.600 122.820 -0.038 0.000 1.902 129 A HA -0.190 3.970 4.320 -0.266 0.000 0.217 129 A C 2.141 179.709 177.584 -0.026 0.000 1.181 129 A CA 2.050 54.052 52.037 -0.060 0.000 0.623 129 A CB -0.496 18.452 19.000 -0.088 0.000 0.818 129 A HN 0.549 nan 8.150 nan 0.000 0.443 130 K N -1.795 118.611 120.400 0.009 0.000 2.009 130 K HA -0.228 3.932 4.320 -0.266 0.000 0.210 130 K C 1.951 178.570 176.600 0.033 0.000 1.049 130 K CA 1.961 58.258 56.287 0.016 0.000 0.929 130 K CB -0.408 32.115 32.500 0.039 0.000 0.714 130 K HN 0.518 nan 8.250 nan 0.000 0.440 131 Y N 1.261 121.544 120.300 -0.028 0.000 2.224 131 Y HA -0.186 4.208 4.550 -0.260 0.000 0.289 131 Y C 1.829 177.694 175.900 -0.059 0.000 1.146 131 Y CA 1.608 59.697 58.100 -0.019 0.000 1.182 131 Y CB -0.033 38.442 38.460 0.025 0.000 0.983 131 Y HN 0.054 nan 8.280 nan 0.000 0.524 132 I N -0.596 119.974 120.570 -0.001 0.000 2.179 132 I HA -0.335 3.676 4.170 -0.266 0.000 0.242 132 I C 2.121 178.076 176.117 -0.271 0.000 1.088 132 I CA 1.381 62.541 61.300 -0.232 0.000 1.357 132 I CB -0.410 37.389 38.000 -0.335 0.000 1.051 132 I HN 0.188 nan 8.210 nan 0.000 0.409 133 L N -0.192 120.919 121.223 -0.186 0.000 2.156 133 L HA -0.123 4.057 4.340 -0.266 0.000 0.208 133 L C 2.249 179.025 176.870 -0.157 0.000 1.095 133 L CA 1.303 56.047 54.840 -0.160 0.000 0.770 133 L CB -0.340 41.652 42.059 -0.112 0.000 0.914 133 L HN 0.234 nan 8.230 nan 0.000 0.439 134 E N -1.523 118.573 120.200 -0.174 0.000 2.290 134 E HA -0.002 4.188 4.350 -0.266 0.000 0.197 134 E C 1.616 178.083 176.600 -0.223 0.000 0.948 134 E CA 0.851 57.153 56.400 -0.164 0.000 0.895 134 E CB 0.499 30.125 29.700 -0.123 0.000 0.865 134 E HN 0.341 nan 8.360 nan 0.000 0.486 135 T N -0.051 114.283 114.554 -0.368 0.000 3.114 135 T HA 0.026 4.217 4.350 -0.266 0.000 0.240 135 T C 2.045 176.540 174.700 -0.342 0.000 0.983 135 T CA 0.232 62.069 62.100 -0.439 0.000 1.151 135 T CB 0.112 68.456 68.868 -0.873 0.000 0.974 135 T HN -0.108 nan 8.240 nan 0.000 0.442 136 V N 1.222 120.911 119.914 -0.375 0.000 2.307 136 V HA 0.004 3.965 4.120 -0.266 0.000 0.245 136 V C 0.730 176.730 176.094 -0.158 0.000 1.045 136 V CA 1.043 63.229 62.300 -0.189 0.000 1.024 136 V CB -0.873 30.866 31.823 -0.141 0.000 0.651 136 V HN 0.575 nan 8.190 nan 0.000 0.449 137 K N 0.061 120.338 120.400 -0.204 0.000 3.653 137 K HA -0.151 4.010 4.320 -0.266 0.000 0.275 137 K C -2.261 174.265 176.600 -0.124 0.000 0.962 137 K CA 0.291 56.484 56.287 -0.158 0.000 0.773 137 K CB -1.397 31.034 32.500 -0.115 0.000 1.463 137 K HN 0.536 nan 8.250 nan 0.000 0.450 138 P HA 0.074 nan 4.420 nan 0.000 0.279 138 P C 0.218 177.479 177.300 -0.065 0.000 1.252 138 P CA -0.360 62.688 63.100 -0.086 0.000 0.811 138 P CB 1.004 32.647 31.700 -0.096 0.000 1.035 139 Q N 0.648 120.434 119.800 -0.023 0.000 2.123 139 Q HA 0.059 4.239 4.340 -0.266 0.000 0.196 139 Q C 0.449 176.444 176.000 -0.008 0.000 0.958 139 Q CA 1.319 57.112 55.803 -0.016 0.000 0.841 139 Q CB 0.251 28.988 28.738 -0.002 0.000 0.915 139 Q HN 0.529 nan 8.270 nan 0.000 0.455 140 R N 0.050 120.555 120.500 0.008 0.000 2.502 140 R HA 0.567 4.747 4.340 -0.266 0.000 0.298 140 R C -0.842 175.472 176.300 0.023 0.000 1.018 140 R CA -0.248 55.862 56.100 0.017 0.000 0.899 140 R CB 1.638 31.956 30.300 0.029 0.000 1.181 140 R HN -0.019 nan 8.270 nan 0.000 0.444 141 I N 1.836 122.410 120.570 0.008 0.000 2.474 141 I HA 0.602 4.613 4.170 -0.266 0.000 0.294 141 I C -0.225 175.820 176.117 -0.119 0.000 1.005 141 I CA -0.772 60.548 61.300 0.034 0.000 1.113 141 I CB 2.162 40.202 38.000 0.067 0.000 1.289 141 I HN 0.608 nan 8.210 nan 0.000 0.436 142 A N 7.014 129.696 122.820 -0.230 0.000 2.365 142 A HA 0.879 5.040 4.320 -0.266 0.000 0.318 142 A C -0.871 176.550 177.584 -0.271 0.000 1.091 142 A CA -0.486 51.220 52.037 -0.552 0.000 0.763 142 A CB 1.022 19.391 19.000 -1.052 0.000 1.248 142 A HN 0.653 nan 8.150 nan 0.000 0.442 143 I N 3.377 123.812 120.570 -0.225 0.000 2.389 143 I HA 0.359 4.370 4.170 -0.266 0.000 0.288 143 I C -0.858 175.112 176.117 -0.244 0.000 0.999 143 I CA -0.403 60.849 61.300 -0.080 0.000 1.129 143 I CB 1.422 39.479 38.000 0.094 0.000 1.288 143 I HN 0.409 nan 8.210 nan 0.000 0.444 144 I N 5.720 126.222 120.570 -0.113 0.000 2.562 144 I HA 0.501 4.512 4.170 -0.266 0.000 0.301 144 I C -0.275 175.783 176.117 -0.098 0.000 1.003 144 I CA -0.548 60.691 61.300 -0.102 0.000 1.127 144 I CB 1.543 39.620 38.000 0.128 0.000 1.304 144 I HN 0.682 nan 8.210 nan 0.000 0.446 145 H N 0.877 119.847 119.070 -0.166 0.000 2.960 145 H HA 0.517 4.913 4.556 -0.268 0.000 0.338 145 H C -0.760 174.524 175.328 -0.073 0.000 1.261 145 H CA -0.845 55.039 56.048 -0.274 0.000 1.136 145 H CB 0.979 30.590 29.762 -0.251 0.000 1.875 145 H HN 0.447 nan 8.280 nan 0.000 0.550 146 D N -0.237 120.196 120.400 0.056 0.000 2.388 146 D HA 0.079 4.559 4.640 -0.266 0.000 0.221 146 D C -0.235 176.184 176.300 0.199 0.000 1.133 146 D CA -0.468 53.619 54.000 0.145 0.000 0.831 146 D CB -0.168 40.726 40.800 0.156 0.000 0.962 146 D HN 0.721 nan 8.370 nan 0.000 0.502 147 K N -0.988 119.644 120.400 0.388 0.000 3.341 147 K HA -0.238 3.922 4.320 -0.266 0.000 0.305 147 K C -0.175 176.514 176.600 0.148 0.000 1.270 147 K CA 0.749 57.211 56.287 0.292 0.000 0.897 147 K CB -1.664 30.960 32.500 0.206 0.000 1.264 147 K HN 0.400 nan 8.250 nan 0.000 0.468 148 Q N -0.314 119.557 119.800 0.117 0.000 2.359 148 Q HA 0.259 4.440 4.340 -0.266 0.000 0.275 148 Q C 0.854 176.887 176.000 0.055 0.000 1.082 148 Q CA -0.583 55.280 55.803 0.099 0.000 0.849 148 Q CB 1.533 30.365 28.738 0.156 0.000 1.377 148 Q HN 0.196 nan 8.270 nan 0.000 0.452 149 Q N 0.363 120.206 119.800 0.071 0.000 2.096 149 Q HA -0.266 3.914 4.340 -0.266 0.000 0.204 149 Q C 1.407 177.433 176.000 0.044 0.000 0.982 149 Q CA 1.925 57.754 55.803 0.044 0.000 0.850 149 Q CB 0.001 28.772 28.738 0.056 0.000 0.901 149 Q HN 0.741 nan 8.270 nan 0.000 0.422 150 Y N -0.511 119.761 120.300 -0.047 0.000 2.133 150 Y HA -0.033 4.428 4.550 -0.148 0.000 0.287 150 Y C 2.001 177.799 175.900 -0.171 0.000 1.134 150 Y CA 1.992 60.034 58.100 -0.097 0.000 1.133 150 Y CB -0.749 37.659 38.460 -0.086 0.000 0.987 150 Y HN 0.112 nan 8.280 nan 0.000 0.502 151 G N -0.394 108.218 108.800 -0.313 0.000 2.394 151 G HA2 -0.255 3.546 3.960 -0.266 0.000 0.214 151 G HA3 -0.255 3.546 3.960 -0.266 0.000 0.214 151 G C 1.557 176.283 174.900 -0.291 0.000 1.176 151 G CA 0.778 45.610 45.100 -0.446 0.000 0.786 151 G HN 0.515 nan 8.290 nan 0.000 0.533 152 E N 0.207 120.281 120.200 -0.209 0.000 2.150 152 E HA -0.023 4.167 4.350 -0.266 0.000 0.193 152 E C 2.596 179.078 176.600 -0.198 0.000 0.985 152 E CA 0.875 57.088 56.400 -0.313 0.000 0.814 152 E CB -0.390 29.086 29.700 -0.373 0.000 0.752 152 E HN 0.339 nan 8.360 nan 0.000 0.466 153 G N 0.842 109.540 108.800 -0.171 0.000 2.402 153 G HA2 -0.216 3.584 3.960 -0.266 0.000 0.216 153 G HA3 -0.216 3.584 3.960 -0.266 0.000 0.216 153 G C 1.514 176.322 174.900 -0.153 0.000 1.162 153 G CA 0.410 45.428 45.100 -0.138 0.000 0.777 153 G HN 0.193 nan 8.290 nan 0.000 0.539 154 L N 0.526 121.613 121.223 -0.228 0.000 2.156 154 L HA 0.095 4.276 4.340 -0.266 0.000 0.208 154 L C 3.290 180.095 176.870 -0.109 0.000 1.095 154 L CA 0.814 55.530 54.840 -0.207 0.000 0.770 154 L CB -0.148 41.730 42.059 -0.303 0.000 0.914 154 L HN 0.294 nan 8.230 nan 0.000 0.439 155 A N -0.373 122.433 122.820 -0.024 0.000 1.897 155 A HA -0.138 4.022 4.320 -0.266 0.000 0.215 155 A C 2.335 180.041 177.584 0.203 0.000 1.181 155 A CA 1.004 53.108 52.037 0.112 0.000 0.620 155 A CB -0.304 18.757 19.000 0.102 0.000 0.821 155 A HN 0.199 nan 8.150 nan 0.000 0.443 156 R N -0.176 120.411 120.500 0.146 0.000 2.096 156 R HA -0.083 4.098 4.340 -0.266 0.000 0.235 156 R C 2.523 178.793 176.300 -0.051 0.000 1.127 156 R CA 1.450 57.572 56.100 0.037 0.000 0.968 156 R CB -1.054 29.213 30.300 -0.056 0.000 0.861 156 R HN 0.580 nan 8.270 nan 0.000 0.440 157 S N 0.265 115.914 115.700 -0.084 0.000 2.383 157 S HA -0.056 4.255 4.470 -0.266 0.000 0.227 157 S C 2.005 176.519 174.600 -0.143 0.000 1.026 157 S CA 0.947 59.079 58.200 -0.113 0.000 0.981 157 S CB 0.027 63.151 63.200 -0.128 0.000 0.818 157 S HN 0.068 nan 8.310 nan 0.000 0.472 158 V N 1.643 121.430 119.914 -0.211 0.000 2.548 158 V HA -0.106 3.854 4.120 -0.266 0.000 0.249 158 V C 2.625 178.638 176.094 -0.135 0.000 1.055 158 V CA 1.942 64.072 62.300 -0.282 0.000 1.065 158 V CB -0.737 30.682 31.823 -0.674 0.000 0.681 158 V HN 0.574 nan 8.190 nan 0.000 0.462 159 Q N -0.079 119.697 119.800 -0.041 0.000 2.020 159 Q HA -0.249 3.931 4.340 -0.266 0.000 0.202 159 Q C 1.989 177.957 176.000 -0.054 0.000 0.982 159 Q CA 2.114 57.919 55.803 0.004 0.000 0.838 159 Q CB -0.097 28.661 28.738 0.033 0.000 0.899 159 Q HN 0.618 nan 8.270 nan 0.000 0.423 160 D N -0.588 119.766 120.400 -0.077 0.000 2.117 160 D HA -0.127 4.353 4.640 -0.266 0.000 0.197 160 D C 1.737 177.996 176.300 -0.068 0.000 0.987 160 D CA 1.411 55.365 54.000 -0.077 0.000 0.829 160 D CB -0.532 40.220 40.800 -0.079 0.000 0.961 160 D HN 0.490 nan 8.370 nan 0.000 0.460 161 G N 0.874 109.628 108.800 -0.077 0.000 2.418 161 G HA2 -0.190 3.611 3.960 -0.266 0.000 0.217 161 G HA3 -0.190 3.611 3.960 -0.266 0.000 0.217 161 G C 1.820 176.679 174.900 -0.069 0.000 1.158 161 G CA 0.281 45.337 45.100 -0.072 0.000 0.771 161 G HN 0.243 nan 8.290 nan 0.000 0.545 162 L N -0.324 120.855 121.223 -0.073 0.000 2.109 162 L HA 0.036 4.216 4.340 -0.266 0.000 0.207 162 L C 2.848 179.685 176.870 -0.055 0.000 1.086 162 L CA 0.992 55.790 54.840 -0.069 0.000 0.760 162 L CB -0.223 41.797 42.059 -0.066 0.000 0.910 162 L HN 0.154 nan 8.230 nan 0.000 0.437 163 K N 0.064 120.434 120.400 -0.049 0.000 2.288 163 K HA -0.017 4.143 4.320 -0.266 0.000 0.201 163 K C 2.172 178.747 176.600 -0.041 0.000 1.048 163 K CA 0.866 57.128 56.287 -0.042 0.000 0.956 163 K CB -0.062 32.411 32.500 -0.044 0.000 0.746 163 K HN 0.239 nan 8.250 nan 0.000 0.461 164 A N 1.332 124.126 122.820 -0.045 0.000 1.972 164 A HA -0.078 4.082 4.320 -0.266 0.000 0.219 164 A C 2.072 179.633 177.584 -0.038 0.000 1.169 164 A CA 1.811 53.824 52.037 -0.040 0.000 0.635 164 A CB -0.285 18.690 19.000 -0.041 0.000 0.810 164 A HN 0.287 nan 8.150 nan 0.000 0.446 165 A N -0.952 121.842 122.820 -0.043 0.000 2.423 165 A HA 0.298 4.458 4.320 -0.266 0.000 0.246 165 A C 0.543 178.102 177.584 -0.041 0.000 1.278 165 A CA 0.191 52.202 52.037 -0.043 0.000 0.903 165 A CB -0.407 18.562 19.000 -0.051 0.000 0.997 165 A HN 0.503 nan 8.150 nan 0.000 0.510 166 N N -0.778 117.900 118.700 -0.037 0.000 2.721 166 N HA -0.187 4.393 4.740 -0.266 0.000 0.249 166 N C 0.358 175.848 175.510 -0.034 0.000 1.072 166 N CA 0.801 53.832 53.050 -0.031 0.000 0.710 166 N CB -1.561 36.911 38.487 -0.026 0.000 0.993 166 N HN 0.767 nan 8.380 nan 0.000 0.547 167 A N 0.782 123.576 122.820 -0.043 0.000 2.386 167 A HA 0.171 4.331 4.320 -0.266 0.000 0.248 167 A C 0.842 178.407 177.584 -0.032 0.000 1.082 167 A CA -0.232 51.776 52.037 -0.049 0.000 0.789 167 A CB 0.287 19.243 19.000 -0.072 0.000 1.025 167 A HN 0.443 nan 8.150 nan 0.000 0.490 168 N N 1.778 120.461 118.700 -0.028 0.000 2.605 168 N HA 0.261 4.841 4.740 -0.266 0.000 0.258 168 N C -0.933 174.576 175.510 -0.001 0.000 1.156 168 N CA -0.397 52.648 53.050 -0.008 0.000 1.008 168 N CB 0.103 38.588 38.487 -0.003 0.000 1.354 168 N HN 0.325 nan 8.380 nan 0.000 0.509 169 V N 4.671 124.590 119.914 0.008 0.000 2.356 169 V HA 0.013 3.973 4.120 -0.266 0.000 0.258 169 V C 1.501 177.620 176.094 0.043 0.000 1.065 169 V CA -0.333 61.978 62.300 0.019 0.000 0.935 169 V CB 0.904 32.750 31.823 0.039 0.000 1.061 169 V HN 0.463 nan 8.190 nan 0.000 0.484 170 V N 5.203 125.134 119.914 0.029 0.000 2.307 170 V HA -0.037 3.923 4.120 -0.266 0.000 0.245 170 V C 0.571 176.814 176.094 0.248 0.000 1.045 170 V CA 1.844 64.215 62.300 0.119 0.000 1.024 170 V CB -0.640 31.273 31.823 0.149 0.000 0.651 170 V HN 0.861 nan 8.190 nan 0.000 0.449 171 F N -2.848 117.163 119.950 0.102 0.000 2.668 171 F HA 0.697 5.065 4.527 -0.265 0.000 0.309 171 F C -1.418 174.501 175.800 0.199 0.000 1.117 171 F CA -2.111 55.969 58.000 0.133 0.000 0.951 171 F CB 1.681 40.737 39.000 0.094 0.000 1.323 171 F HN -0.135 nan 8.300 nan 0.000 0.451 172 F N 2.200 122.322 119.950 0.287 0.000 2.536 172 F HA 0.674 5.040 4.527 -0.268 0.000 0.322 172 F C -1.446 174.517 175.800 0.272 0.000 1.144 172 F CA -0.190 57.930 58.000 0.200 0.000 0.924 172 F CB 1.145 40.230 39.000 0.142 0.000 1.181 172 F HN 0.753 nan 8.300 nan 0.000 0.438 173 D N 2.630 123.007 120.400 -0.038 0.000 2.596 173 D HA 0.627 5.107 4.640 -0.266 0.000 0.262 173 D C -0.967 175.074 176.300 -0.431 0.000 1.210 173 D CA -0.341 53.650 54.000 -0.014 0.000 0.873 173 D CB 2.444 43.329 40.800 0.142 0.000 1.408 173 D HN 0.777 nan 8.370 nan 0.000 0.441 174 G N -0.261 108.299 108.800 -0.401 0.000 2.454 174 G HA2 0.660 4.460 3.960 -0.266 0.000 0.329 174 G HA3 0.660 4.460 3.960 -0.266 0.000 0.329 174 G C -0.739 174.055 174.900 -0.176 0.000 1.177 174 G CA -0.608 44.110 45.100 -0.638 0.000 0.951 174 G HN 0.500 nan 8.290 nan 0.000 0.485 175 I N -2.294 118.233 120.570 -0.071 0.000 2.785 175 I HA 0.646 4.657 4.170 -0.266 0.000 0.302 175 I C -0.031 176.131 176.117 0.074 0.000 1.069 175 I CA -0.929 60.406 61.300 0.057 0.000 1.045 175 I CB 2.028 40.148 38.000 0.201 0.000 1.236 175 I HN 0.269 nan 8.210 nan 0.000 0.429 176 T N 3.901 118.482 114.554 0.046 0.000 2.794 176 T HA 0.583 4.774 4.350 -0.266 0.000 0.296 176 T C 0.430 175.173 174.700 0.071 0.000 0.949 176 T CA -0.157 61.974 62.100 0.051 0.000 1.101 176 T CB 0.700 69.578 68.868 0.016 0.000 0.905 176 T HN 0.911 nan 8.240 nan 0.000 0.516 177 A N 2.519 125.404 122.820 0.108 0.000 2.546 177 A HA 0.488 4.648 4.320 -0.266 0.000 0.243 177 A C 1.570 179.194 177.584 0.067 0.000 1.063 177 A CA 0.340 52.452 52.037 0.125 0.000 0.757 177 A CB -0.758 18.331 19.000 0.149 0.000 0.991 177 A HN 1.617 nan 8.150 nan 0.000 0.503 178 G N 1.145 109.979 108.800 0.057 0.000 2.159 178 G HA2 -0.172 3.628 3.960 -0.266 0.000 0.227 178 G HA3 -0.172 3.628 3.960 -0.266 0.000 0.227 178 G C 0.070 174.944 174.900 -0.043 0.000 0.986 178 G CA 0.389 45.496 45.100 0.012 0.000 0.651 178 G HN 1.146 nan 8.290 nan 0.000 0.523 179 E N 0.745 120.890 120.200 -0.091 0.000 2.376 179 E HA 0.495 4.685 4.350 -0.266 0.000 0.266 179 E C 1.462 177.851 176.600 -0.352 0.000 1.009 179 E CA 0.016 56.238 56.400 -0.296 0.000 0.902 179 E CB 0.534 29.908 29.700 -0.543 0.000 0.972 179 E HN 0.164 nan 8.360 nan 0.000 0.439 180 K N 2.624 122.833 120.400 -0.319 0.000 2.262 180 K HA 0.055 4.215 4.320 -0.266 0.000 0.200 180 K C -0.172 176.267 176.600 -0.269 0.000 1.058 180 K CA 0.263 56.429 56.287 -0.202 0.000 0.974 180 K CB 0.263 32.701 32.500 -0.104 0.000 0.910 180 K HN 0.471 nan 8.250 nan 0.000 0.484 181 D N 0.334 120.527 120.400 -0.345 0.000 2.443 181 D HA 0.140 4.620 4.640 -0.266 0.000 0.221 181 D C -0.517 175.574 176.300 -0.349 0.000 1.097 181 D CA -0.454 53.405 54.000 -0.235 0.000 0.865 181 D CB 0.134 40.850 40.800 -0.140 0.000 1.034 181 D HN -0.149 nan 8.370 nan 0.000 0.511 182 F N 1.444 121.372 119.950 -0.037 0.000 2.645 182 F HA 0.052 4.419 4.527 -0.267 0.000 0.300 182 F C 2.363 178.153 175.800 -0.017 0.000 1.115 182 F CA -0.172 57.807 58.000 -0.035 0.000 1.355 182 F CB -0.049 38.914 39.000 -0.061 0.000 1.026 182 F HN 0.320 nan 8.300 nan 0.000 0.536 183 S N -0.202 115.553 115.700 0.092 0.000 2.419 183 S HA -0.180 4.131 4.470 -0.266 0.000 0.233 183 S C 2.304 176.938 174.600 0.058 0.000 1.016 183 S CA 0.894 59.135 58.200 0.068 0.000 0.974 183 S CB -0.462 62.756 63.200 0.030 0.000 0.786 183 S HN 0.282 nan 8.310 nan 0.000 0.492 184 A N 1.869 124.715 122.820 0.043 0.000 1.898 184 A HA 0.151 4.311 4.320 -0.266 0.000 0.216 184 A C 2.195 179.812 177.584 0.054 0.000 1.181 184 A CA 1.382 53.436 52.037 0.029 0.000 0.620 184 A CB -0.851 18.151 19.000 0.005 0.000 0.819 184 A HN 0.512 nan 8.150 nan 0.000 0.442 185 L N 0.131 121.420 121.223 0.110 0.000 2.017 185 L HA -0.136 4.044 4.340 -0.266 0.000 0.208 185 L C 2.085 179.043 176.870 0.146 0.000 1.073 185 L CA 1.745 56.675 54.840 0.151 0.000 0.745 185 L CB -0.519 41.678 42.059 0.231 0.000 0.894 185 L HN 0.332 nan 8.230 nan 0.000 0.432 186 I N 0.267 120.920 120.570 0.137 0.000 2.264 186 I HA -0.267 3.743 4.170 -0.266 0.000 0.248 186 I C 2.674 178.846 176.117 0.092 0.000 1.111 186 I CA 1.500 62.871 61.300 0.118 0.000 1.382 186 I CB -2.014 36.046 38.000 0.100 0.000 1.060 186 I HN 0.387 nan 8.210 nan 0.000 0.418 187 A N 0.374 123.235 122.820 0.068 0.000 1.930 187 A HA -0.200 3.960 4.320 -0.266 0.000 0.217 187 A C 2.547 180.153 177.584 0.037 0.000 1.175 187 A CA 1.363 53.426 52.037 0.043 0.000 0.627 187 A CB -0.590 18.424 19.000 0.024 0.000 0.815 187 A HN 0.323 nan 8.150 nan 0.000 0.443 188 R N -0.453 120.065 120.500 0.031 0.000 2.115 188 R HA 0.037 4.218 4.340 -0.266 0.000 0.226 188 R C 1.842 178.212 176.300 0.116 0.000 1.100 188 R CA 0.988 57.084 56.100 -0.006 0.000 0.980 188 R CB -0.298 29.911 30.300 -0.152 0.000 0.875 188 R HN 0.550 nan 8.270 nan 0.000 0.445 189 L N 0.255 121.584 121.223 0.176 0.000 2.093 189 L HA -0.146 4.035 4.340 -0.266 0.000 0.208 189 L C 2.340 179.280 176.870 0.117 0.000 1.085 189 L CA 1.374 56.326 54.840 0.186 0.000 0.755 189 L CB -0.306 41.838 42.059 0.142 0.000 0.904 189 L HN 0.121 nan 8.230 nan 0.000 0.435 190 K N 0.280 120.733 120.400 0.089 0.000 2.025 190 K HA -0.191 3.970 4.320 -0.266 0.000 0.207 190 K C 2.208 178.843 176.600 0.059 0.000 1.049 190 K CA 1.137 57.464 56.287 0.065 0.000 0.933 190 K CB -0.067 32.465 32.500 0.053 0.000 0.714 190 K HN 0.116 nan 8.250 nan 0.000 0.438 191 K N 1.094 121.525 120.400 0.053 0.000 2.063 191 K HA -0.166 3.994 4.320 -0.266 0.000 0.208 191 K C 1.126 177.761 176.600 0.057 0.000 1.048 191 K CA 1.397 57.708 56.287 0.041 0.000 0.928 191 K CB 0.209 32.719 32.500 0.017 0.000 0.713 191 K HN 0.058 nan 8.250 nan 0.000 0.442 192 E N 0.468 120.725 120.200 0.095 0.000 2.444 192 E HA 0.017 4.207 4.350 -0.266 0.000 0.191 192 E C -0.527 176.136 176.600 0.106 0.000 1.041 192 E CA -0.046 56.429 56.400 0.125 0.000 0.883 192 E CB -0.097 29.748 29.700 0.242 0.000 1.024 192 E HN 0.369 nan 8.360 nan 0.000 0.470 193 N N 1.361 120.109 118.700 0.079 0.000 2.721 193 N HA -0.168 4.412 4.740 -0.266 0.000 0.249 193 N C -0.426 175.115 175.510 0.053 0.000 1.072 193 N CA -0.087 52.998 53.050 0.058 0.000 0.710 193 N CB -0.594 37.922 38.487 0.047 0.000 0.993 193 N HN 0.139 nan 8.380 nan 0.000 0.547 194 I N 1.785 122.390 120.570 0.059 0.000 2.505 194 I HA -0.044 3.967 4.170 -0.266 0.000 0.287 194 I C 1.625 177.735 176.117 -0.013 0.000 1.104 194 I CA 0.541 61.853 61.300 0.019 0.000 1.387 194 I CB 0.394 38.392 38.000 -0.003 0.000 1.404 194 I HN 0.279 nan 8.210 nan 0.000 0.528 195 D N 5.628 126.032 120.400 0.007 0.000 2.369 195 D HA -0.015 4.465 4.640 -0.266 0.000 0.211 195 D C 0.003 176.329 176.300 0.042 0.000 1.077 195 D CA 0.096 54.105 54.000 0.016 0.000 0.842 195 D CB 0.484 41.310 40.800 0.042 0.000 0.947 195 D HN 0.301 nan 8.370 nan 0.000 0.509 196 F N 0.860 120.710 119.950 -0.167 0.000 2.588 196 F HA 0.441 4.807 4.527 -0.268 0.000 0.314 196 F C -1.975 173.664 175.800 -0.268 0.000 1.134 196 F CA -0.848 57.034 58.000 -0.197 0.000 0.961 196 F CB 2.055 40.999 39.000 -0.094 0.000 1.239 196 F HN -0.287 nan 8.300 nan 0.000 0.448 197 V N 6.263 125.512 119.914 -1.108 0.000 2.577 197 V HA 0.306 4.266 4.120 -0.266 0.000 0.303 197 V C -1.495 174.169 176.094 -0.717 0.000 1.042 197 V CA -0.868 60.974 62.300 -0.762 0.000 0.872 197 V CB 1.783 33.084 31.823 -0.871 0.000 0.998 197 V HN 0.684 nan 8.190 nan 0.000 0.423 198 Y N 5.314 125.439 120.300 -0.292 0.000 2.335 198 Y HA 0.578 4.963 4.550 -0.274 0.000 0.339 198 Y C -1.005 174.894 175.900 -0.001 0.000 0.987 198 Y CA -0.668 57.383 58.100 -0.082 0.000 1.140 198 Y CB 1.129 39.652 38.460 0.106 0.000 1.173 198 Y HN 0.663 nan 8.280 nan 0.000 0.486 199 Y N 5.468 125.426 120.300 -0.570 0.000 2.342 199 Y HA 0.592 4.984 4.550 -0.263 0.000 0.338 199 Y C -0.008 175.594 175.900 -0.496 0.000 0.965 199 Y CA -1.329 56.548 58.100 -0.371 0.000 1.159 199 Y CB 1.237 39.548 38.460 -0.247 0.000 1.157 199 Y HN 0.795 nan 8.280 nan 0.000 0.486 200 G N 3.361 111.707 108.800 -0.758 0.000 2.350 200 G HA2 0.543 4.344 3.960 -0.266 0.000 0.306 200 G HA3 0.543 4.344 3.960 -0.266 0.000 0.306 200 G C -0.127 174.165 174.900 -1.014 0.000 1.094 200 G CA 0.249 44.961 45.100 -0.648 0.000 0.953 200 G HN 1.201 nan 8.290 nan 0.000 0.420 201 G N 1.190 109.519 108.800 -0.785 0.000 2.344 201 G HA2 0.377 4.178 3.960 -0.266 0.000 0.282 201 G HA3 0.377 4.178 3.960 -0.266 0.000 0.282 201 G C -1.637 173.138 174.900 -0.208 0.000 1.281 201 G CA -0.853 43.899 45.100 -0.581 0.000 0.877 201 G HN 0.456 nan 8.290 nan 0.000 0.494 202 Y N -0.775 119.683 120.300 0.263 0.000 2.631 202 Y HA 0.496 4.846 4.550 -0.334 0.000 0.328 202 Y C 1.632 177.650 175.900 0.197 0.000 1.118 202 Y CA -0.198 58.054 58.100 0.254 0.000 1.206 202 Y CB 0.691 39.220 38.460 0.115 0.000 1.337 202 Y HN 0.722 nan 8.280 nan 0.000 0.515 203 Y N -1.367 119.169 120.300 0.394 0.000 2.352 203 Y HA 0.081 4.458 4.550 -0.288 0.000 0.292 203 Y C -1.437 174.513 175.900 0.084 0.000 1.136 203 Y CA 0.372 58.565 58.100 0.155 0.000 1.227 203 Y CB -2.187 36.304 38.460 0.052 0.000 0.991 203 Y HN 0.333 nan 8.280 nan 0.000 0.545 204 P HA -0.101 nan 4.420 nan 0.000 0.217 204 P C 1.002 178.319 177.300 0.028 0.000 1.150 204 P CA 1.990 65.049 63.100 -0.069 0.000 0.832 204 P CB 0.163 31.764 31.700 -0.165 0.000 0.787 205 E N -1.565 118.667 120.200 0.053 0.000 2.086 205 E HA -0.066 4.124 4.350 -0.266 0.000 0.190 205 E C 1.922 178.319 176.600 -0.338 0.000 0.975 205 E CA 0.749 57.166 56.400 0.028 0.000 0.813 205 E CB -0.873 28.922 29.700 0.158 0.000 0.768 205 E HN 0.061 nan 8.360 nan 0.000 0.457 206 M N 0.282 119.707 119.600 -0.290 0.000 2.080 206 M HA -0.054 4.266 4.480 -0.266 0.000 0.260 206 M C 2.007 178.092 176.300 -0.358 0.000 1.068 206 M CA 2.075 57.131 55.300 -0.407 0.000 1.109 206 M CB -0.844 31.672 32.600 -0.140 0.000 1.342 206 M HN 0.172 nan 8.290 nan 0.000 0.405 207 G N -0.717 107.978 108.800 -0.174 0.000 2.459 207 G HA2 -0.235 3.566 3.960 -0.266 0.000 0.217 207 G HA3 -0.235 3.566 3.960 -0.266 0.000 0.217 207 G C 1.444 176.247 174.900 -0.161 0.000 1.183 207 G CA 0.782 45.804 45.100 -0.128 0.000 0.776 207 G HN 0.503 nan 8.290 nan 0.000 0.552 208 Q N -0.494 119.234 119.800 -0.120 0.000 2.172 208 Q HA 0.087 4.268 4.340 -0.266 0.000 0.200 208 Q C 2.439 178.314 176.000 -0.208 0.000 0.964 208 Q CA 0.702 56.477 55.803 -0.047 0.000 0.855 208 Q CB -0.286 28.561 28.738 0.181 0.000 0.918 208 Q HN 0.574 nan 8.270 nan 0.000 0.444 209 M N 0.023 119.256 119.600 -0.611 0.000 2.132 209 M HA -0.143 4.177 4.480 -0.266 0.000 0.263 209 M C 1.896 177.798 176.300 -0.663 0.000 1.065 209 M CA 1.157 55.923 55.300 -0.889 0.000 1.122 209 M CB 0.056 31.906 32.600 -1.251 0.000 1.365 209 M HN 0.149 nan 8.290 nan 0.000 0.411 210 L N -0.701 120.136 121.223 -0.642 0.000 2.027 210 L HA -0.208 3.973 4.340 -0.266 0.000 0.206 210 L C 2.677 179.364 176.870 -0.306 0.000 1.074 210 L CA 1.342 55.832 54.840 -0.585 0.000 0.745 210 L CB -0.692 41.097 42.059 -0.449 0.000 0.898 210 L HN 0.333 nan 8.230 nan 0.000 0.433 211 R N 0.024 120.401 120.500 -0.205 0.000 2.081 211 R HA -0.192 3.989 4.340 -0.266 0.000 0.235 211 R C 2.242 178.498 176.300 -0.074 0.000 1.131 211 R CA 1.604 57.643 56.100 -0.102 0.000 0.960 211 R CB -0.067 30.197 30.300 -0.060 0.000 0.856 211 R HN 0.441 nan 8.270 nan 0.000 0.436 212 Q N -0.678 119.074 119.800 -0.079 0.000 2.187 212 Q HA 0.000 4.181 4.340 -0.266 0.000 0.199 212 Q C 2.044 178.032 176.000 -0.021 0.000 0.957 212 Q CA 1.061 56.851 55.803 -0.023 0.000 0.857 212 Q CB 0.129 28.886 28.738 0.033 0.000 0.929 212 Q HN 0.414 nan 8.270 nan 0.000 0.453 213 A N 1.235 124.014 122.820 -0.069 0.000 1.898 213 A HA -0.154 4.006 4.320 -0.266 0.000 0.216 213 A C 1.985 179.581 177.584 0.019 0.000 1.181 213 A CA 1.050 53.084 52.037 -0.005 0.000 0.620 213 A CB -0.178 18.818 19.000 -0.007 0.000 0.819 213 A HN 0.104 nan 8.150 nan 0.000 0.442 214 R N 0.481 120.974 120.500 -0.011 0.000 2.148 214 R HA -0.057 4.123 4.340 -0.266 0.000 0.223 214 R C 2.407 178.716 176.300 0.014 0.000 1.088 214 R CA 1.402 57.509 56.100 0.011 0.000 0.985 214 R CB -1.102 29.198 30.300 -0.000 0.000 0.880 214 R HN 0.727 nan 8.270 nan 0.000 0.451 215 S N 0.515 116.219 115.700 0.007 0.000 2.447 215 S HA -0.075 4.236 4.470 -0.266 0.000 0.233 215 S C 1.710 176.322 174.600 0.019 0.000 1.006 215 S CA 1.063 59.270 58.200 0.012 0.000 0.957 215 S CB -0.240 62.966 63.200 0.009 0.000 0.773 215 S HN 0.180 nan 8.310 nan 0.000 0.507 216 V N -3.224 116.705 119.914 0.025 0.000 3.276 216 V HA 0.742 4.703 4.120 -0.266 0.000 0.319 216 V C 1.148 177.263 176.094 0.035 0.000 1.427 216 V CA -0.128 62.190 62.300 0.030 0.000 1.102 216 V CB -0.720 31.123 31.823 0.033 0.000 1.020 216 V HN 0.728 nan 8.190 nan 0.000 0.456 217 G N 0.914 109.736 108.800 0.037 0.000 2.149 217 G HA2 -0.226 3.575 3.960 -0.266 0.000 0.235 217 G HA3 -0.226 3.575 3.960 -0.266 0.000 0.235 217 G C -0.090 174.841 174.900 0.052 0.000 1.018 217 G CA 0.293 45.417 45.100 0.041 0.000 0.728 217 G HN 0.573 nan 8.290 nan 0.000 0.508 218 L N 0.066 121.328 121.223 0.066 0.000 2.462 218 L HA 0.206 4.386 4.340 -0.266 0.000 0.272 218 L C 1.568 178.493 176.870 0.092 0.000 1.166 218 L CA 0.144 55.035 54.840 0.085 0.000 0.880 218 L CB 0.591 42.723 42.059 0.123 0.000 1.142 218 L HN 0.143 nan 8.230 nan 0.000 0.473 219 K N 1.750 122.194 120.400 0.074 0.000 2.410 219 K HA 0.110 4.271 4.320 -0.266 0.000 0.200 219 K C 0.258 176.900 176.600 0.070 0.000 1.023 219 K CA -0.111 56.219 56.287 0.072 0.000 1.149 219 K CB 0.018 32.551 32.500 0.055 0.000 0.859 219 K HN 0.590 nan 8.250 nan 0.000 0.514 220 T N 2.195 116.786 114.554 0.061 0.000 2.940 220 T HA -0.037 4.153 4.350 -0.266 0.000 0.309 220 T C 0.181 174.858 174.700 -0.039 0.000 1.056 220 T CA 0.177 62.241 62.100 -0.059 0.000 1.137 220 T CB 0.807 69.534 68.868 -0.234 0.000 0.976 220 T HN 0.103 nan 8.240 nan 0.000 0.547 221 Q N 2.102 121.835 119.800 -0.112 0.000 2.274 221 Q HA 0.453 4.633 4.340 -0.266 0.000 0.256 221 Q C -1.528 174.234 176.000 -0.398 0.000 0.927 221 Q CA -0.129 55.647 55.803 -0.045 0.000 0.939 221 Q CB 0.191 29.011 28.738 0.136 0.000 1.201 221 Q HN 0.506 nan 8.270 nan 0.000 0.426 222 F N 3.030 122.847 119.950 -0.222 0.000 2.483 222 F HA 0.639 5.005 4.527 -0.269 0.000 0.329 222 F C 0.151 175.781 175.800 -0.284 0.000 1.064 222 F CA -0.764 57.032 58.000 -0.339 0.000 0.986 222 F CB 1.706 40.559 39.000 -0.243 0.000 1.218 222 F HN 0.549 nan 8.300 nan 0.000 0.484 223 M N 1.093 120.598 119.600 -0.159 0.000 2.465 223 M HA 0.723 5.044 4.480 -0.266 0.000 0.284 223 M C -1.213 174.920 176.300 -0.278 0.000 1.212 223 M CA -0.159 55.097 55.300 -0.073 0.000 0.910 223 M CB 2.405 35.093 32.600 0.147 0.000 1.725 223 M HN 0.708 nan 8.290 nan 0.000 0.477 224 G N 2.545 111.203 108.800 -0.237 0.000 2.682 224 G HA2 0.809 4.610 3.960 -0.266 0.000 0.290 224 G HA3 0.809 4.610 3.960 -0.266 0.000 0.290 224 G C -3.529 171.283 174.900 -0.147 0.000 1.425 224 G CA -1.014 43.840 45.100 -0.409 0.000 0.807 224 G HN 0.429 nan 8.290 nan 0.000 0.482 225 P HA 0.201 nan 4.420 nan 0.000 0.293 225 P C 0.494 177.902 177.300 0.179 0.000 1.304 225 P CA -0.274 62.865 63.100 0.066 0.000 0.767 225 P CB 1.266 32.958 31.700 -0.013 0.000 1.247 226 E N 0.095 120.455 120.200 0.267 0.000 2.333 226 E HA -0.122 4.068 4.350 -0.266 0.000 0.198 226 E C 1.754 178.565 176.600 0.351 0.000 1.007 226 E CA 1.865 58.462 56.400 0.328 0.000 0.845 226 E CB -1.541 28.399 29.700 0.399 0.000 0.766 226 E HN 0.600 nan 8.360 nan 0.000 0.507 227 G N 1.588 110.611 108.800 0.372 0.000 2.470 227 G HA2 -0.181 3.619 3.960 -0.266 0.000 0.220 227 G HA3 -0.181 3.619 3.960 -0.266 0.000 0.220 227 G C 1.644 177.013 174.900 0.782 0.000 1.121 227 G CA 1.277 46.675 45.100 0.497 0.000 0.766 227 G HN 0.361 nan 8.290 nan 0.000 0.553 228 V N -1.991 118.199 119.914 0.460 0.000 3.354 228 V HA 0.399 4.359 4.120 -0.266 0.000 0.258 228 V C 1.694 177.826 176.094 0.062 0.000 1.159 228 V CA 0.667 63.148 62.300 0.303 0.000 1.125 228 V CB -0.248 31.632 31.823 0.094 0.000 0.774 228 V HN 0.176 nan 8.190 nan 0.000 0.464 229 G N 2.660 111.523 108.800 0.105 0.000 3.213 229 G HA2 0.212 4.013 3.960 -0.266 0.000 0.263 229 G HA3 0.212 4.013 3.960 -0.266 0.000 0.263 229 G C -0.085 174.875 174.900 0.101 0.000 0.829 229 G CA -0.195 44.761 45.100 -0.239 0.000 1.983 229 G HN 0.465 nan 8.290 nan 0.000 0.616 230 N N 0.418 119.026 118.700 -0.153 0.000 2.328 230 N HA 0.409 4.990 4.740 -0.266 0.000 0.299 230 N C 1.263 176.691 175.510 -0.136 0.000 1.179 230 N CA -0.178 52.667 53.050 -0.342 0.000 0.793 230 N CB 2.104 39.999 38.487 -0.987 0.000 1.366 230 N HN 0.044 nan 8.380 nan 0.000 0.493 231 A N 1.346 124.071 122.820 -0.158 0.000 2.024 231 A HA -0.119 4.041 4.320 -0.266 0.000 0.220 231 A C 1.885 179.403 177.584 -0.110 0.000 1.164 231 A CA 1.824 53.830 52.037 -0.053 0.000 0.643 231 A CB -0.419 18.528 19.000 -0.089 0.000 0.806 231 A HN 0.671 nan 8.150 nan 0.000 0.451 232 S N -0.610 114.897 115.700 -0.322 0.000 2.423 232 S HA -0.087 4.224 4.470 -0.266 0.000 0.231 232 S C 1.741 176.273 174.600 -0.114 0.000 1.014 232 S CA 1.058 59.100 58.200 -0.264 0.000 0.965 232 S CB -0.364 62.540 63.200 -0.494 0.000 0.785 232 S HN 0.505 nan 8.310 nan 0.000 0.495 233 L N 2.694 123.836 121.223 -0.135 0.000 1.990 233 L HA -0.170 4.010 4.340 -0.266 0.000 0.213 233 L C 2.416 179.283 176.870 -0.004 0.000 1.072 233 L CA 2.376 57.169 54.840 -0.078 0.000 0.755 233 L CB -0.984 40.905 42.059 -0.284 0.000 0.889 233 L HN 0.420 nan 8.230 nan 0.000 0.432 234 S N -1.923 113.840 115.700 0.105 0.000 2.461 234 S HA -0.091 4.220 4.470 -0.266 0.000 0.228 234 S C 1.703 176.347 174.600 0.074 0.000 1.005 234 S CA 0.931 59.216 58.200 0.142 0.000 0.942 234 S CB -1.001 62.355 63.200 0.261 0.000 0.776 234 S HN 0.638 nan 8.310 nan 0.000 0.514 235 N N 1.406 120.135 118.700 0.048 0.000 2.188 235 N HA 0.090 4.671 4.740 -0.266 0.000 0.184 235 N C 1.588 177.112 175.510 0.022 0.000 1.018 235 N CA 1.600 54.666 53.050 0.026 0.000 0.858 235 N CB -0.310 38.182 38.487 0.008 0.000 0.989 235 N HN 0.422 nan 8.380 nan 0.000 0.426 236 I N 0.322 120.906 120.570 0.023 0.000 2.406 236 I HA -0.085 3.926 4.170 -0.266 0.000 0.249 236 I C 2.210 178.326 176.117 -0.001 0.000 1.122 236 I CA 0.538 61.850 61.300 0.021 0.000 1.431 236 I CB -0.083 37.941 38.000 0.041 0.000 1.087 236 I HN 0.138 nan 8.210 nan 0.000 0.424 237 A N 0.285 123.099 122.820 -0.011 0.000 2.030 237 A HA 0.389 4.550 4.320 -0.266 0.000 0.215 237 A C 1.632 179.208 177.584 -0.013 0.000 1.164 237 A CA 0.891 52.905 52.037 -0.038 0.000 0.697 237 A CB -0.649 18.312 19.000 -0.066 0.000 0.827 237 A HN 0.472 nan 8.150 nan 0.000 0.457 238 G N -0.065 108.745 108.800 0.015 0.000 2.547 238 G HA2 -0.334 3.466 3.960 -0.266 0.000 0.271 238 G HA3 -0.334 3.466 3.960 -0.266 0.000 0.271 238 G C 0.296 175.219 174.900 0.039 0.000 1.209 238 G CA 0.379 45.494 45.100 0.025 0.000 0.959 238 G HN 0.225 nan 8.290 nan 0.000 0.563 239 D N 0.817 121.237 120.400 0.034 0.000 2.265 239 D HA 0.095 4.575 4.640 -0.266 0.000 0.208 239 D C 2.618 178.946 176.300 0.046 0.000 0.977 239 D CA 1.804 55.831 54.000 0.045 0.000 0.871 239 D CB -0.649 40.172 40.800 0.036 0.000 0.925 239 D HN 0.898 nan 8.370 nan 0.000 0.485 240 A N 0.688 123.519 122.820 0.018 0.000 2.178 240 A HA 0.037 4.198 4.320 -0.266 0.000 0.218 240 A C 2.238 179.823 177.584 0.001 0.000 1.157 240 A CA 1.432 53.465 52.037 -0.007 0.000 0.689 240 A CB -0.346 18.615 19.000 -0.065 0.000 0.787 240 A HN 0.219 nan 8.150 nan 0.000 0.465 241 A N -0.284 122.562 122.820 0.044 0.000 2.067 241 A HA 0.052 4.212 4.320 -0.266 0.000 0.219 241 A C 1.098 178.789 177.584 0.178 0.000 1.158 241 A CA 0.959 53.058 52.037 0.104 0.000 0.661 241 A CB -0.246 18.869 19.000 0.192 0.000 0.801 241 A HN 0.468 nan 8.150 nan 0.000 0.452 242 E N -0.407 119.888 120.200 0.159 0.000 2.417 242 E HA 0.366 4.556 4.350 -0.266 0.000 0.261 242 E C 1.120 177.819 176.600 0.165 0.000 1.000 242 E CA 0.981 57.494 56.400 0.188 0.000 0.919 242 E CB -0.104 29.693 29.700 0.162 0.000 0.955 242 E HN 0.764 nan 8.360 nan 0.000 0.455 243 G N 3.855 112.761 108.800 0.176 0.000 2.217 243 G HA2 -0.327 3.474 3.960 -0.266 0.000 0.246 243 G HA3 -0.327 3.474 3.960 -0.266 0.000 0.246 243 G C 0.283 175.281 174.900 0.165 0.000 0.990 243 G CA 0.124 45.321 45.100 0.162 0.000 0.627 243 G HN 0.610 nan 8.290 nan 0.000 0.522 244 M N 2.005 121.704 119.600 0.165 0.000 2.284 244 M HA 0.509 4.830 4.480 -0.266 0.000 0.351 244 M C 0.380 176.785 176.300 0.175 0.000 1.443 244 M CA 0.038 55.426 55.300 0.145 0.000 1.031 244 M CB -0.057 32.593 32.600 0.084 0.000 1.893 244 M HN 0.204 nan 8.290 nan 0.000 0.456 245 L N 5.690 127.006 121.223 0.154 0.000 2.334 245 L HA 0.779 4.960 4.340 -0.266 0.000 0.277 245 L C -0.490 176.460 176.870 0.132 0.000 1.075 245 L CA -0.826 54.110 54.840 0.160 0.000 0.804 245 L CB 1.504 43.681 42.059 0.196 0.000 1.174 245 L HN 0.609 nan 8.230 nan 0.000 0.438 246 V N 1.516 121.536 119.914 0.176 0.000 2.891 246 V HA 0.425 4.385 4.120 -0.266 0.000 0.304 246 V C -0.378 175.882 176.094 0.275 0.000 1.171 246 V CA -0.368 62.041 62.300 0.180 0.000 0.943 246 V CB 2.674 34.564 31.823 0.111 0.000 1.037 246 V HN 0.854 nan 8.190 nan 0.000 0.427 247 T N 5.992 120.692 114.554 0.244 0.000 2.780 247 T HA 0.728 4.919 4.350 -0.266 0.000 0.294 247 T C -0.321 174.647 174.700 0.447 0.000 0.949 247 T CA -0.592 61.694 62.100 0.309 0.000 1.074 247 T CB 0.926 69.907 68.868 0.188 0.000 0.910 247 T HN 0.635 nan 8.240 nan 0.000 0.501 248 M N 2.597 122.559 119.600 0.603 0.000 2.631 248 M HA 0.461 4.781 4.480 -0.266 0.000 0.288 248 M C -2.789 173.780 176.300 0.448 0.000 1.260 248 M CA -2.427 53.190 55.300 0.529 0.000 0.842 248 M CB 2.133 34.897 32.600 0.274 0.000 1.743 248 M HN 0.329 nan 8.290 nan 0.000 0.461 249 P HA 0.121 nan 4.420 nan 0.000 0.272 249 P C -0.670 176.474 177.300 -0.260 0.000 1.240 249 P CA -0.388 62.608 63.100 -0.172 0.000 0.791 249 P CB 0.473 32.112 31.700 -0.102 0.000 0.978 250 K N 1.361 121.437 120.400 -0.540 0.000 2.559 250 K HA -0.078 4.082 4.320 -0.266 0.000 0.279 250 K C -0.152 175.961 176.600 -0.813 0.000 0.967 250 K CA 0.304 56.232 56.287 -0.598 0.000 1.000 250 K CB 0.172 32.243 32.500 -0.714 0.000 0.890 250 K HN 0.265 nan 8.250 nan 0.000 0.501 251 R N 3.734 123.955 120.500 -0.466 0.000 2.612 251 R HA 0.039 4.219 4.340 -0.266 0.000 0.273 251 R C 0.061 176.081 176.300 -0.467 0.000 1.376 251 R CA -0.051 55.813 56.100 -0.393 0.000 1.171 251 R CB -0.110 30.064 30.300 -0.209 0.000 1.151 251 R HN 0.567 nan 8.270 nan 0.000 0.560 252 Y N 0.579 120.637 120.300 -0.404 0.000 2.421 252 Y HA -0.197 4.180 4.550 -0.288 0.000 0.292 252 Y C 1.930 177.220 175.900 -1.017 0.000 1.136 252 Y CA 0.986 58.664 58.100 -0.704 0.000 1.255 252 Y CB -0.105 37.848 38.460 -0.845 0.000 0.991 252 Y HN 0.559 nan 8.280 nan 0.000 0.552 253 D N -0.092 119.899 120.400 -0.682 0.000 2.348 253 D HA -0.154 4.327 4.640 -0.266 0.000 0.216 253 D C 1.134 177.301 176.300 -0.223 0.000 0.970 253 D CA 0.748 54.505 54.000 -0.406 0.000 0.889 253 D CB -0.238 40.638 40.800 0.127 0.000 0.912 253 D HN 0.413 nan 8.370 nan 0.000 0.524 254 Q N -0.105 119.561 119.800 -0.222 0.000 2.282 254 Q HA 0.048 4.229 4.340 -0.266 0.000 0.206 254 Q C -0.271 175.637 176.000 -0.153 0.000 0.878 254 Q CA -0.301 55.415 55.803 -0.145 0.000 0.944 254 Q CB 0.523 29.193 28.738 -0.113 0.000 1.100 254 Q HN 0.102 nan 8.270 nan 0.000 0.509 255 D N 0.872 121.144 120.400 -0.213 0.000 2.371 255 D HA 0.019 4.499 4.640 -0.266 0.000 0.256 255 D C -1.722 174.492 176.300 -0.142 0.000 1.193 255 D CA -1.955 51.940 54.000 -0.176 0.000 0.881 255 D CB 1.371 42.046 40.800 -0.208 0.000 1.143 255 D HN -0.084 nan 8.370 nan 0.000 0.473 256 P HA -0.162 nan 4.420 nan 0.000 0.216 256 P C 0.886 178.150 177.300 -0.060 0.000 1.150 256 P CA 1.483 64.544 63.100 -0.065 0.000 0.843 256 P CB 0.145 31.815 31.700 -0.049 0.000 0.787 257 A N -0.505 122.274 122.820 -0.069 0.000 2.019 257 A HA -0.169 3.991 4.320 -0.266 0.000 0.219 257 A C 1.787 179.338 177.584 -0.055 0.000 1.164 257 A CA 1.530 53.535 52.037 -0.053 0.000 0.644 257 A CB -1.050 17.918 19.000 -0.052 0.000 0.805 257 A HN 0.166 nan 8.150 nan 0.000 0.449 258 N N -0.802 117.835 118.700 -0.106 0.000 2.322 258 N HA 0.028 4.609 4.740 -0.266 0.000 0.194 258 N C 1.333 176.849 175.510 0.011 0.000 1.126 258 N CA 0.435 53.429 53.050 -0.094 0.000 0.845 258 N CB 0.355 38.595 38.487 -0.411 0.000 0.976 258 N HN 0.567 nan 8.380 nan 0.000 0.475 259 Q N 0.765 120.564 119.800 -0.002 0.000 2.167 259 Q HA 0.049 4.229 4.340 -0.266 0.000 0.202 259 Q C 1.892 177.927 176.000 0.057 0.000 0.970 259 Q CA 1.405 57.225 55.803 0.029 0.000 0.855 259 Q CB -0.529 28.212 28.738 0.005 0.000 0.911 259 Q HN 0.363 nan 8.270 nan 0.000 0.438 260 G N 0.283 109.113 108.800 0.050 0.000 2.440 260 G HA2 -0.226 3.574 3.960 -0.266 0.000 0.218 260 G HA3 -0.226 3.574 3.960 -0.266 0.000 0.218 260 G C 1.348 176.294 174.900 0.076 0.000 1.154 260 G CA 1.019 46.153 45.100 0.056 0.000 0.767 260 G HN 0.427 nan 8.290 nan 0.000 0.552 261 I N 0.173 120.805 120.570 0.103 0.000 2.500 261 I HA -0.067 3.943 4.170 -0.266 0.000 0.252 261 I C 2.674 178.868 176.117 0.128 0.000 1.142 261 I CA 0.086 61.444 61.300 0.097 0.000 1.451 261 I CB -0.038 37.990 38.000 0.046 0.000 1.093 261 I HN 0.003 nan 8.210 nan 0.000 0.430 262 V N 0.787 120.840 119.914 0.230 0.000 2.343 262 V HA -0.307 3.654 4.120 -0.266 0.000 0.247 262 V C 2.064 178.219 176.094 0.102 0.000 1.051 262 V CA 1.989 64.412 62.300 0.205 0.000 1.036 262 V CB -0.577 31.365 31.823 0.199 0.000 0.654 262 V HN 0.414 nan 8.190 nan 0.000 0.451 263 D N 0.064 120.511 120.400 0.080 0.000 2.178 263 D HA -0.091 4.389 4.640 -0.266 0.000 0.202 263 D C 2.204 178.530 176.300 0.044 0.000 0.974 263 D CA 1.524 55.555 54.000 0.053 0.000 0.841 263 D CB -0.115 40.712 40.800 0.044 0.000 0.953 263 D HN 0.454 nan 8.370 nan 0.000 0.478 264 A N 0.606 123.455 122.820 0.047 0.000 1.898 264 A HA -0.088 4.073 4.320 -0.266 0.000 0.216 264 A C 2.373 179.974 177.584 0.028 0.000 1.181 264 A CA 0.755 52.816 52.037 0.039 0.000 0.620 264 A CB -0.666 18.364 19.000 0.049 0.000 0.819 264 A HN 0.184 nan 8.150 nan 0.000 0.442 265 L N -0.889 120.347 121.223 0.020 0.000 2.141 265 L HA -0.130 4.050 4.340 -0.266 0.000 0.209 265 L C 2.458 179.338 176.870 0.016 0.000 1.094 265 L CA 1.385 56.228 54.840 0.005 0.000 0.763 265 L CB -0.281 41.764 42.059 -0.025 0.000 0.908 265 L HN 0.304 nan 8.230 nan 0.000 0.437 266 K N -0.203 120.213 120.400 0.028 0.000 2.288 266 K HA -0.028 4.133 4.320 -0.266 0.000 0.201 266 K C 2.146 178.758 176.600 0.020 0.000 1.048 266 K CA 0.928 57.231 56.287 0.026 0.000 0.956 266 K CB -0.056 32.463 32.500 0.032 0.000 0.746 266 K HN 0.264 nan 8.250 nan 0.000 0.461 267 A N 1.380 124.213 122.820 0.020 0.000 1.968 267 A HA -0.115 4.045 4.320 -0.266 0.000 0.217 267 A C 1.105 178.697 177.584 0.013 0.000 1.169 267 A CA 1.362 53.409 52.037 0.017 0.000 0.638 267 A CB -0.017 18.995 19.000 0.019 0.000 0.812 267 A HN 0.122 nan 8.150 nan 0.000 0.446 268 D N -0.720 119.688 120.400 0.013 0.000 2.325 268 D HA 0.163 4.644 4.640 -0.266 0.000 0.225 268 D C -0.196 176.109 176.300 0.008 0.000 1.096 268 D CA 0.187 54.193 54.000 0.010 0.000 0.844 268 D CB 0.040 40.847 40.800 0.011 0.000 0.925 268 D HN 0.215 nan 8.370 nan 0.000 0.513 269 K N 0.140 120.546 120.400 0.009 0.000 3.419 269 K HA -0.221 3.939 4.320 -0.266 0.000 0.272 269 K C -0.563 176.040 176.600 0.006 0.000 0.973 269 K CA 0.567 56.858 56.287 0.007 0.000 0.749 269 K CB -1.089 31.414 32.500 0.005 0.000 1.403 269 K HN 0.108 nan 8.250 nan 0.000 0.456 270 K N 0.326 120.731 120.400 0.008 0.000 2.316 270 K HA 0.270 4.431 4.320 -0.266 0.000 0.251 270 K C -0.962 175.644 176.600 0.011 0.000 0.934 270 K CA -1.027 55.263 56.287 0.006 0.000 0.802 270 K CB 1.413 33.914 32.500 0.002 0.000 1.171 270 K HN 0.095 nan 8.250 nan 0.000 0.426 271 D N 3.310 123.717 120.400 0.012 0.000 2.358 271 D HA 0.067 4.547 4.640 -0.266 0.000 0.258 271 D C -1.565 174.758 176.300 0.039 0.000 1.223 271 D CA -1.729 52.286 54.000 0.025 0.000 0.886 271 D CB 1.110 41.922 40.800 0.019 0.000 1.120 271 D HN 0.232 nan 8.370 nan 0.000 0.482 272 P HA -0.002 nan 4.420 nan 0.000 0.255 272 P C 0.757 178.226 177.300 0.283 0.000 1.248 272 P CA 0.175 63.352 63.100 0.128 0.000 0.807 272 P CB 0.208 32.023 31.700 0.192 0.000 1.150 273 S N -1.346 114.475 115.700 0.202 0.000 2.562 273 S HA 0.160 4.470 4.470 -0.266 0.000 0.221 273 S C 1.271 176.021 174.600 0.250 0.000 0.975 273 S CA -0.099 58.228 58.200 0.210 0.000 0.918 273 S CB -0.913 62.344 63.200 0.094 0.000 0.772 273 S HN 0.162 nan 8.310 nan 0.000 0.531 274 G N 2.927 111.881 108.800 0.257 0.000 2.380 274 G HA2 0.449 4.249 3.960 -0.266 0.000 0.262 274 G HA3 0.449 4.249 3.960 -0.266 0.000 0.262 274 G C -1.263 173.879 174.900 0.403 0.000 1.243 274 G CA -1.428 43.860 45.100 0.312 0.000 0.865 274 G HN 0.143 nan 8.290 nan 0.000 0.513 275 P HA -0.191 nan 4.420 nan 0.000 0.215 275 P C 0.734 178.161 177.300 0.211 0.000 1.153 275 P CA 1.332 64.602 63.100 0.283 0.000 0.853 275 P CB 0.117 31.807 31.700 -0.018 0.000 0.788 276 Y N -0.753 119.761 120.300 0.356 0.000 2.583 276 Y HA -0.037 4.343 4.550 -0.284 0.000 0.293 276 Y C 2.485 178.469 175.900 0.140 0.000 1.157 276 Y CA 0.124 58.364 58.100 0.233 0.000 1.315 276 Y CB -1.188 37.382 38.460 0.183 0.000 1.021 276 Y HN -0.248 nan 8.280 nan 0.000 0.536 277 V N -1.465 118.553 119.914 0.173 0.000 2.295 277 V HA -0.312 3.649 4.120 -0.266 0.000 0.246 277 V C 1.695 177.665 176.094 -0.207 0.000 1.049 277 V CA 1.993 64.219 62.300 -0.123 0.000 1.024 277 V CB -0.641 30.937 31.823 -0.408 0.000 0.648 277 V HN 0.521 nan 8.190 nan 0.000 0.447 278 W N -0.659 120.710 121.300 0.115 0.000 2.494 278 W HA 0.147 4.637 4.660 -0.283 0.000 0.286 278 W C 2.216 178.719 176.519 -0.027 0.000 1.218 278 W CA 0.170 57.515 57.345 0.001 0.000 1.313 278 W CB -0.407 29.001 29.460 -0.086 0.000 1.105 278 W HN 0.126 nan 8.180 nan 0.000 0.561 279 I N 0.037 120.733 120.570 0.209 0.000 2.394 279 I HA -0.229 3.782 4.170 -0.266 0.000 0.251 279 I C 2.119 178.355 176.117 0.197 0.000 1.136 279 I CA 1.287 62.690 61.300 0.172 0.000 1.425 279 I CB -0.619 37.513 38.000 0.221 0.000 1.079 279 I HN -0.088 nan 8.210 nan 0.000 0.425 280 T N -0.564 114.106 114.554 0.194 0.000 2.851 280 T HA -0.176 4.014 4.350 -0.266 0.000 0.262 280 T C 1.791 176.559 174.700 0.113 0.000 1.043 280 T CA 0.950 63.123 62.100 0.122 0.000 1.140 280 T CB -0.419 68.486 68.868 0.061 0.000 0.872 280 T HN 0.256 nan 8.240 nan 0.000 0.446 281 Y N 2.297 122.601 120.300 0.007 0.000 2.151 281 Y HA -0.195 4.192 4.550 -0.273 0.000 0.284 281 Y C 2.547 178.476 175.900 0.048 0.000 1.166 281 Y CA 1.133 59.238 58.100 0.009 0.000 1.163 281 Y CB -0.634 37.821 38.460 -0.008 0.000 0.974 281 Y HN 0.205 nan 8.280 nan 0.000 0.511 282 A N -0.182 122.816 122.820 0.297 0.000 1.930 282 A HA -0.075 4.085 4.320 -0.266 0.000 0.217 282 A C 2.391 180.078 177.584 0.171 0.000 1.175 282 A CA 1.658 53.827 52.037 0.219 0.000 0.627 282 A CB -1.343 17.745 19.000 0.146 0.000 0.815 282 A HN 0.554 nan 8.150 nan 0.000 0.443 283 A N -0.579 122.326 122.820 0.141 0.000 1.930 283 A HA 0.061 4.222 4.320 -0.266 0.000 0.217 283 A C 2.165 179.775 177.584 0.043 0.000 1.175 283 A CA 1.641 53.747 52.037 0.116 0.000 0.627 283 A CB -0.706 18.349 19.000 0.092 0.000 0.815 283 A HN 0.367 nan 8.150 nan 0.000 0.443 284 V N -0.207 119.700 119.914 -0.010 0.000 2.453 284 V HA -0.271 3.689 4.120 -0.266 0.000 0.247 284 V C 2.541 178.596 176.094 -0.065 0.000 1.048 284 V CA 2.018 64.274 62.300 -0.073 0.000 1.049 284 V CB -0.889 30.841 31.823 -0.155 0.000 0.672 284 V HN 0.609 nan 8.190 nan 0.000 0.457 285 Q N -0.105 119.676 119.800 -0.031 0.000 2.170 285 Q HA -0.161 4.019 4.340 -0.266 0.000 0.203 285 Q C 2.480 178.515 176.000 0.059 0.000 0.976 285 Q CA 1.855 57.672 55.803 0.023 0.000 0.858 285 Q CB -0.153 28.654 28.738 0.114 0.000 0.907 285 Q HN 0.631 nan 8.270 nan 0.000 0.433 286 S N 0.841 116.601 115.700 0.099 0.000 2.371 286 S HA -0.100 4.210 4.470 -0.266 0.000 0.224 286 S C 1.782 176.372 174.600 -0.016 0.000 1.029 286 S CA 0.625 58.902 58.200 0.128 0.000 0.978 286 S CB -0.166 63.195 63.200 0.270 0.000 0.833 286 S HN 0.259 nan 8.310 nan 0.000 0.466 287 L N 2.073 123.258 121.223 -0.063 0.000 2.083 287 L HA 0.054 4.234 4.340 -0.266 0.000 0.209 287 L C 2.216 178.990 176.870 -0.159 0.000 1.083 287 L CA 1.797 56.548 54.840 -0.149 0.000 0.752 287 L CB -0.885 41.077 42.059 -0.161 0.000 0.899 287 L HN 0.240 nan 8.230 nan 0.000 0.433 288 A N -1.906 120.853 122.820 -0.101 0.000 1.970 288 A HA -0.092 4.068 4.320 -0.266 0.000 0.216 288 A C 2.221 179.770 177.584 -0.059 0.000 1.170 288 A CA 1.709 53.693 52.037 -0.088 0.000 0.645 288 A CB -0.966 17.995 19.000 -0.064 0.000 0.816 288 A HN 0.472 nan 8.150 nan 0.000 0.447 289 T N 0.095 114.632 114.554 -0.029 0.000 2.867 289 T HA 0.040 4.230 4.350 -0.266 0.000 0.268 289 T C 2.127 176.812 174.700 -0.025 0.000 1.057 289 T CA 1.392 63.490 62.100 -0.003 0.000 1.136 289 T CB -0.233 68.662 68.868 0.044 0.000 0.874 289 T HN 0.553 nan 8.240 nan 0.000 0.466 290 A N 0.907 123.689 122.820 -0.062 0.000 1.898 290 A HA 0.187 4.347 4.320 -0.266 0.000 0.214 290 A C 2.222 179.750 177.584 -0.094 0.000 1.183 290 A CA 0.735 52.722 52.037 -0.083 0.000 0.622 290 A CB -0.646 18.276 19.000 -0.130 0.000 0.824 290 A HN 0.435 nan 8.150 nan 0.000 0.444 291 L N -0.559 120.586 121.223 -0.131 0.000 2.083 291 L HA -0.203 3.978 4.340 -0.266 0.000 0.209 291 L C 2.635 179.465 176.870 -0.067 0.000 1.083 291 L CA 1.884 56.649 54.840 -0.124 0.000 0.752 291 L CB -0.371 41.584 42.059 -0.174 0.000 0.899 291 L HN 0.599 nan 8.230 nan 0.000 0.433 292 E N 0.247 120.415 120.200 -0.053 0.000 2.046 292 E HA -0.244 3.946 4.350 -0.266 0.000 0.190 292 E C 2.374 178.963 176.600 -0.019 0.000 0.982 292 E CA 0.913 57.296 56.400 -0.029 0.000 0.800 292 E CB 0.114 29.802 29.700 -0.020 0.000 0.756 292 E HN 0.265 nan 8.360 nan 0.000 0.449 293 R N -0.149 120.340 120.500 -0.018 0.000 2.075 293 R HA -0.092 4.088 4.340 -0.266 0.000 0.232 293 R C 2.497 178.791 176.300 -0.011 0.000 1.126 293 R CA 2.045 58.140 56.100 -0.009 0.000 0.963 293 R CB -0.249 30.049 30.300 -0.003 0.000 0.858 293 R HN 0.300 nan 8.270 nan 0.000 0.435 294 T N -3.646 110.896 114.554 -0.019 0.000 2.978 294 T HA 0.118 4.309 4.350 -0.266 0.000 0.262 294 T C 1.423 176.115 174.700 -0.012 0.000 1.063 294 T CA 0.659 62.749 62.100 -0.017 0.000 1.140 294 T CB -0.003 68.850 68.868 -0.025 0.000 0.886 294 T HN 0.408 nan 8.240 nan 0.000 0.470 295 G N 0.859 109.649 108.800 -0.015 0.000 2.198 295 G HA2 -0.219 3.582 3.960 -0.266 0.000 0.260 295 G HA3 -0.219 3.582 3.960 -0.266 0.000 0.260 295 G C 0.076 174.975 174.900 -0.003 0.000 1.025 295 G CA 0.489 45.584 45.100 -0.009 0.000 0.769 295 G HN 0.993 nan 8.290 nan 0.000 0.507 296 S N -0.599 115.097 115.700 -0.007 0.000 2.664 296 S HA 0.622 4.933 4.470 -0.266 0.000 0.304 296 S C 0.603 175.219 174.600 0.028 0.000 1.099 296 S CA 0.252 58.457 58.200 0.008 0.000 1.003 296 S CB 1.507 64.708 63.200 0.002 0.000 1.092 296 S HN 0.537 nan 8.310 nan 0.000 0.525 297 D N 0.990 121.429 120.400 0.065 0.000 2.513 297 D HA 0.127 4.607 4.640 -0.266 0.000 0.222 297 D C -0.575 175.826 176.300 0.169 0.000 1.210 297 D CA -0.153 53.936 54.000 0.149 0.000 0.825 297 D CB 0.128 41.009 40.800 0.135 0.000 1.037 297 D HN 0.392 nan 8.370 nan 0.000 0.506 298 E N 1.813 122.073 120.200 0.101 0.000 2.130 298 E HA 0.188 4.378 4.350 -0.266 0.000 0.284 298 E C -1.732 174.925 176.600 0.095 0.000 1.018 298 E CA -1.866 54.583 56.400 0.082 0.000 0.817 298 E CB 2.051 31.774 29.700 0.038 0.000 1.078 298 E HN -0.009 nan 8.360 nan 0.000 0.396 299 P HA -0.213 nan 4.420 nan 0.000 0.217 299 P C 1.412 178.697 177.300 -0.026 0.000 1.158 299 P CA 1.219 64.397 63.100 0.131 0.000 0.887 299 P CB 0.267 32.092 31.700 0.208 0.000 0.792 300 L N -1.501 119.663 121.223 -0.097 0.000 2.056 300 L HA -0.156 4.025 4.340 -0.266 0.000 0.207 300 L C 2.451 179.249 176.870 -0.119 0.000 1.078 300 L CA 1.558 56.273 54.840 -0.208 0.000 0.749 300 L CB -1.031 40.913 42.059 -0.193 0.000 0.901 300 L HN -0.047 nan 8.230 nan 0.000 0.433 301 A N -0.241 122.541 122.820 -0.063 0.000 2.015 301 A HA -0.115 4.046 4.320 -0.266 0.000 0.219 301 A C 2.205 179.752 177.584 -0.061 0.000 1.163 301 A CA 1.140 53.147 52.037 -0.049 0.000 0.646 301 A CB -0.499 18.487 19.000 -0.024 0.000 0.806 301 A HN 0.371 nan 8.150 nan 0.000 0.448 302 L N -0.802 120.380 121.223 -0.068 0.000 2.109 302 L HA -0.108 4.072 4.340 -0.266 0.000 0.207 302 L C 2.440 179.225 176.870 -0.142 0.000 1.086 302 L CA 0.795 55.575 54.840 -0.100 0.000 0.760 302 L CB -0.480 41.513 42.059 -0.111 0.000 0.910 302 L HN 0.230 nan 8.230 nan 0.000 0.437 303 V N 0.097 119.920 119.914 -0.151 0.000 2.379 303 V HA -0.265 3.695 4.120 -0.266 0.000 0.245 303 V C 2.526 178.523 176.094 -0.160 0.000 1.044 303 V CA 1.744 63.927 62.300 -0.196 0.000 1.036 303 V CB -0.464 31.246 31.823 -0.188 0.000 0.664 303 V HN 0.414 nan 8.190 nan 0.000 0.453 304 K N 0.418 120.750 120.400 -0.113 0.000 2.097 304 K HA -0.281 3.880 4.320 -0.266 0.000 0.206 304 K C 1.896 178.466 176.600 -0.051 0.000 1.049 304 K CA 2.159 58.404 56.287 -0.070 0.000 0.933 304 K CB -0.289 32.178 32.500 -0.055 0.000 0.717 304 K HN 0.557 nan 8.250 nan 0.000 0.442 305 D N 0.083 120.447 120.400 -0.060 0.000 2.144 305 D HA -0.151 4.330 4.640 -0.266 0.000 0.199 305 D C 1.878 178.164 176.300 -0.023 0.000 0.984 305 D CA 1.088 55.066 54.000 -0.036 0.000 0.834 305 D CB 0.077 40.851 40.800 -0.043 0.000 0.955 305 D HN 0.236 nan 8.370 nan 0.000 0.465 306 L N -0.131 121.037 121.223 -0.091 0.000 2.109 306 L HA -0.050 4.131 4.340 -0.266 0.000 0.207 306 L C 2.457 179.373 176.870 0.077 0.000 1.086 306 L CA 0.965 55.745 54.840 -0.100 0.000 0.760 306 L CB -0.245 41.506 42.059 -0.514 0.000 0.910 306 L HN -0.015 nan 8.230 nan 0.000 0.437 307 K N -0.133 120.272 120.400 0.009 0.000 2.148 307 K HA -0.090 4.070 4.320 -0.266 0.000 0.204 307 K C 2.129 178.808 176.600 0.131 0.000 1.050 307 K CA 1.198 57.557 56.287 0.121 0.000 0.942 307 K CB -0.131 32.397 32.500 0.046 0.000 0.724 307 K HN 0.290 nan 8.250 nan 0.000 0.446 308 A N 1.455 124.324 122.820 0.081 0.000 1.878 308 A HA -0.036 4.125 4.320 -0.266 0.000 0.213 308 A C 1.657 179.290 177.584 0.082 0.000 1.192 308 A CA 1.047 53.124 52.037 0.067 0.000 0.619 308 A CB -0.030 18.992 19.000 0.036 0.000 0.837 308 A HN 0.169 nan 8.150 nan 0.000 0.446 309 N N -1.166 117.591 118.700 0.095 0.000 2.348 309 N HA 0.261 4.842 4.740 -0.266 0.000 0.183 309 N C 1.054 176.644 175.510 0.133 0.000 1.094 309 N CA 0.995 54.099 53.050 0.091 0.000 0.885 309 N CB 0.695 39.221 38.487 0.065 0.000 1.065 309 N HN 0.605 nan 8.380 nan 0.000 0.472 310 G N 1.037 109.979 108.800 0.236 0.000 2.642 310 G HA2 0.114 3.914 3.960 -0.266 0.000 0.231 310 G HA3 0.114 3.914 3.960 -0.266 0.000 0.231 310 G C -0.912 174.175 174.900 0.311 0.000 1.338 310 G CA -0.245 45.055 45.100 0.334 0.000 0.883 310 G HN 0.639 nan 8.290 nan 0.000 0.570 311 A N -0.667 122.288 122.820 0.225 0.000 2.566 311 A HA 0.698 4.858 4.320 -0.266 0.000 0.297 311 A C -0.668 176.960 177.584 0.074 0.000 1.059 311 A CA -0.345 51.797 52.037 0.176 0.000 0.691 311 A CB 1.343 20.520 19.000 0.294 0.000 1.282 311 A HN 1.046 nan 8.150 nan 0.000 0.401 312 N N 2.117 120.854 118.700 0.063 0.000 2.414 312 N HA 0.529 5.109 4.740 -0.266 0.000 0.256 312 N C 0.027 175.571 175.510 0.057 0.000 1.029 312 N CA 0.454 53.526 53.050 0.036 0.000 0.948 312 N CB 1.514 40.019 38.487 0.030 0.000 1.102 312 N HN 0.902 nan 8.380 nan 0.000 0.496 313 T N -3.298 111.280 114.554 0.039 0.000 2.831 313 T HA 0.300 4.490 4.350 -0.266 0.000 0.287 313 T C 1.295 176.013 174.700 0.031 0.000 1.070 313 T CA -0.759 61.386 62.100 0.075 0.000 1.010 313 T CB 0.625 69.545 68.868 0.087 0.000 1.264 313 T HN 0.054 nan 8.240 nan 0.000 0.532 314 V N -0.272 119.679 119.914 0.061 0.000 3.141 314 V HA 0.159 4.119 4.120 -0.266 0.000 0.265 314 V C 1.731 177.719 176.094 -0.176 0.000 1.126 314 V CA 1.346 63.633 62.300 -0.022 0.000 1.141 314 V CB -1.501 30.356 31.823 0.057 0.000 0.743 314 V HN 0.815 nan 8.190 nan 0.000 0.492 315 I N -1.214 119.208 120.570 -0.246 0.000 3.914 315 I HA 0.796 4.806 4.170 -0.266 0.000 0.333 315 I C 0.725 176.722 176.117 -0.200 0.000 1.449 315 I CA 0.228 61.222 61.300 -0.511 0.000 1.135 315 I CB -0.291 37.232 38.000 -0.794 0.000 1.073 315 I HN 0.401 nan 8.210 nan 0.000 0.401 316 G N 2.207 110.936 108.800 -0.118 0.000 2.462 316 G HA2 -0.082 3.718 3.960 -0.266 0.000 0.685 316 G HA3 -0.082 3.718 3.960 -0.266 0.000 0.685 316 G C -3.240 171.609 174.900 -0.084 0.000 1.295 316 G CA -0.771 44.279 45.100 -0.084 0.000 0.941 316 G HN 0.102 nan 8.290 nan 0.000 0.554 317 P HA 0.385 nan 4.420 nan 0.000 0.276 317 P C 0.034 177.246 177.300 -0.148 0.000 1.264 317 P CA 0.041 63.092 63.100 -0.082 0.000 0.769 317 P CB 0.538 32.203 31.700 -0.057 0.000 0.840 318 L N 4.132 125.223 121.223 -0.220 0.000 2.276 318 L HA 0.384 4.564 4.340 -0.266 0.000 0.286 318 L C 0.751 177.314 176.870 -0.513 0.000 1.061 318 L CA -0.264 54.282 54.840 -0.490 0.000 0.807 318 L CB 0.815 42.413 42.059 -0.768 0.000 1.177 318 L HN 0.355 nan 8.230 nan 0.000 0.429 319 N N 4.014 122.415 118.700 -0.498 0.000 2.576 319 N HA 0.242 4.823 4.740 -0.266 0.000 0.269 319 N C -1.167 174.219 175.510 -0.208 0.000 1.058 319 N CA -0.436 52.479 53.050 -0.225 0.000 0.860 319 N CB 0.965 39.392 38.487 -0.100 0.000 1.249 319 N HN 0.365 nan 8.380 nan 0.000 0.525 320 W N 1.806 123.129 121.300 0.038 0.000 2.303 320 W HA 0.193 4.687 4.660 -0.277 0.000 0.334 320 W C 0.646 177.184 176.519 0.032 0.000 1.197 320 W CA -0.349 57.019 57.345 0.038 0.000 1.262 320 W CB 0.864 30.343 29.460 0.032 0.000 1.153 320 W HN 0.478 nan 8.180 nan 0.000 0.596 321 D N -0.359 120.199 120.400 0.262 0.000 2.466 321 D HA -0.012 4.468 4.640 -0.266 0.000 0.262 321 D C 1.227 177.616 176.300 0.148 0.000 1.177 321 D CA -0.245 53.852 54.000 0.162 0.000 1.035 321 D CB 0.226 41.094 40.800 0.112 0.000 1.105 321 D HN 0.430 nan 8.370 nan 0.000 0.551 322 E N 0.240 120.498 120.200 0.097 0.000 2.204 322 E HA -0.228 3.963 4.350 -0.266 0.000 0.195 322 E C 0.964 177.603 176.600 0.066 0.000 0.990 322 E CA 1.030 57.472 56.400 0.070 0.000 0.821 322 E CB -0.236 29.495 29.700 0.052 0.000 0.750 322 E HN 0.375 nan 8.360 nan 0.000 0.477 323 K N 0.008 120.454 120.400 0.078 0.000 2.296 323 K HA 0.045 4.206 4.320 -0.266 0.000 0.200 323 K C 1.354 178.004 176.600 0.082 0.000 1.048 323 K CA 0.942 57.272 56.287 0.071 0.000 0.966 323 K CB 0.275 32.812 32.500 0.063 0.000 0.754 323 K HN 0.416 nan 8.250 nan 0.000 0.466 324 G N 1.936 110.806 108.800 0.116 0.000 2.154 324 G HA2 -0.138 3.663 3.960 -0.266 0.000 0.186 324 G HA3 -0.138 3.663 3.960 -0.266 0.000 0.186 324 G C -0.599 174.469 174.900 0.280 0.000 1.000 324 G CA -0.353 44.823 45.100 0.127 0.000 0.664 324 G HN 0.184 nan 8.290 nan 0.000 0.513 325 D N 0.353 120.916 120.400 0.271 0.000 2.181 325 D HA 0.532 5.012 4.640 -0.266 0.000 0.248 325 D C 0.973 177.413 176.300 0.233 0.000 1.020 325 D CA -0.360 53.785 54.000 0.242 0.000 0.891 325 D CB 1.559 42.439 40.800 0.133 0.000 1.187 325 D HN 0.190 nan 8.370 nan 0.000 0.443 326 L N 1.604 122.888 121.223 0.101 0.000 2.426 326 L HA 0.132 4.313 4.340 -0.266 0.000 0.271 326 L C 0.695 177.570 176.870 0.008 0.000 1.169 326 L CA 0.129 54.913 54.840 -0.094 0.000 0.836 326 L CB 0.361 42.365 42.059 -0.091 0.000 1.112 326 L HN 0.055 nan 8.230 nan 0.000 0.465 327 K N 1.398 121.779 120.400 -0.031 0.000 2.185 327 K HA 0.481 4.641 4.320 -0.266 0.000 0.269 327 K C 0.561 177.171 176.600 0.015 0.000 0.987 327 K CA -0.076 56.220 56.287 0.016 0.000 0.865 327 K CB 1.570 34.075 32.500 0.008 0.000 1.090 327 K HN 0.776 nan 8.250 nan 0.000 0.450 328 G N 2.411 111.241 108.800 0.050 0.000 2.198 328 G HA2 -0.280 3.520 3.960 -0.266 0.000 0.257 328 G HA3 -0.280 3.520 3.960 -0.266 0.000 0.257 328 G C -0.615 174.309 174.900 0.039 0.000 1.042 328 G CA -0.380 44.740 45.100 0.032 0.000 0.791 328 G HN 0.519 nan 8.290 nan 0.000 0.502 329 F N 2.147 122.071 119.950 -0.043 0.000 2.375 329 F HA 0.482 4.859 4.527 -0.250 0.000 0.362 329 F C 0.025 175.770 175.800 -0.091 0.000 1.129 329 F CA -1.165 56.786 58.000 -0.082 0.000 1.154 329 F CB 0.690 39.646 39.000 -0.073 0.000 1.205 329 F HN 0.110 nan 8.300 nan 0.000 0.513 330 D N 6.056 126.334 120.400 -0.204 0.000 2.185 330 D HA 0.232 4.712 4.640 -0.266 0.000 0.247 330 D C -0.768 175.402 176.300 -0.216 0.000 1.027 330 D CA -0.055 53.906 54.000 -0.066 0.000 0.861 330 D CB 1.641 42.403 40.800 -0.063 0.000 1.202 330 D HN 0.207 nan 8.370 nan 0.000 0.453 331 F N 0.432 120.447 119.950 0.109 0.000 2.422 331 F HA 0.512 4.834 4.527 -0.342 0.000 0.333 331 F C 1.255 177.082 175.800 0.046 0.000 1.095 331 F CA -0.440 57.632 58.000 0.121 0.000 1.038 331 F CB 1.726 40.834 39.000 0.179 0.000 1.156 331 F HN 0.195 nan 8.300 nan 0.000 0.483 332 G N 0.802 109.722 108.800 0.201 0.000 2.597 332 G HA2 0.634 4.434 3.960 -0.266 0.000 0.317 332 G HA3 0.634 4.434 3.960 -0.266 0.000 0.317 332 G C -1.622 173.220 174.900 -0.097 0.000 1.230 332 G CA -0.790 44.286 45.100 -0.040 0.000 0.996 332 G HN 0.458 nan 8.290 nan 0.000 0.490 333 V N 0.043 119.725 119.914 -0.387 0.000 2.483 333 V HA 0.633 4.593 4.120 -0.266 0.000 0.295 333 V C -1.029 174.713 176.094 -0.587 0.000 1.035 333 V CA -0.430 61.641 62.300 -0.382 0.000 0.896 333 V CB 1.051 32.477 31.823 -0.661 0.000 0.986 333 V HN 0.513 nan 8.190 nan 0.000 0.447 334 F N 1.813 121.747 119.950 -0.027 0.000 2.565 334 F HA 0.491 4.857 4.527 -0.268 0.000 0.313 334 F C 0.096 175.933 175.800 0.062 0.000 1.091 334 F CA -0.576 57.445 58.000 0.036 0.000 0.915 334 F CB 2.042 41.121 39.000 0.131 0.000 1.208 334 F HN 0.391 nan 8.300 nan 0.000 0.453 335 Q N 3.560 123.466 119.800 0.177 0.000 2.274 335 Q HA 0.131 4.312 4.340 -0.266 0.000 0.256 335 Q C -1.039 174.900 176.000 -0.101 0.000 0.927 335 Q CA -0.418 55.428 55.803 0.073 0.000 0.939 335 Q CB 1.121 29.876 28.738 0.029 0.000 1.201 335 Q HN 0.725 nan 8.270 nan 0.000 0.426 336 W N 4.288 125.459 121.300 -0.215 0.000 2.303 336 W HA 0.247 4.748 4.660 -0.265 0.000 0.334 336 W C -0.452 175.848 176.519 -0.364 0.000 1.197 336 W CA -0.196 57.000 57.345 -0.248 0.000 1.262 336 W CB 1.203 30.622 29.460 -0.069 0.000 1.153 336 W HN 0.736 nan 8.180 nan 0.000 0.596 337 H N 1.145 120.187 119.070 -0.047 0.000 2.855 337 H HA 0.315 4.714 4.556 -0.263 0.000 0.363 337 H C 0.710 176.074 175.328 0.060 0.000 1.185 337 H CA -0.125 55.926 56.048 0.005 0.000 1.174 337 H CB 1.452 31.167 29.762 -0.079 0.000 1.857 337 H HN 0.469 nan 8.280 nan 0.000 0.565 338 A N 0.525 123.466 122.820 0.201 0.000 2.067 338 A HA -0.153 4.007 4.320 -0.266 0.000 0.219 338 A C 1.210 178.854 177.584 0.100 0.000 1.158 338 A CA 1.690 53.810 52.037 0.139 0.000 0.661 338 A CB -0.461 18.595 19.000 0.094 0.000 0.801 338 A HN 0.700 nan 8.150 nan 0.000 0.452 339 D N -2.459 117.981 120.400 0.066 0.000 2.328 339 D HA 0.295 4.775 4.640 -0.266 0.000 0.226 339 D C 1.174 177.478 176.300 0.007 0.000 1.066 339 D CA 0.863 54.879 54.000 0.026 0.000 0.861 339 D CB -0.425 40.373 40.800 -0.003 0.000 0.912 339 D HN 0.659 nan 8.370 nan 0.000 0.521 340 G N 0.203 109.008 108.800 0.009 0.000 2.241 340 G HA2 -0.309 3.491 3.960 -0.266 0.000 0.244 340 G HA3 -0.309 3.491 3.960 -0.266 0.000 0.244 340 G C 0.559 175.237 174.900 -0.371 0.000 0.998 340 G CA 0.417 45.502 45.100 -0.025 0.000 0.621 340 G HN 0.825 nan 8.290 nan 0.000 0.519 341 S N 0.044 115.560 115.700 -0.306 0.000 2.617 341 S HA 0.751 5.062 4.470 -0.266 0.000 0.259 341 S C 0.302 174.534 174.600 -0.614 0.000 1.301 341 S CA 0.909 58.899 58.200 -0.351 0.000 0.984 341 S CB 1.760 64.888 63.200 -0.119 0.000 0.954 341 S HN 2.066 nan 8.310 nan 0.000 0.572 342 S N -0.720 114.696 115.700 -0.474 0.000 2.596 342 S HA 0.799 5.110 4.470 -0.266 0.000 0.270 342 S C -1.042 173.516 174.600 -0.070 0.000 1.155 342 S CA -0.751 57.168 58.200 -0.468 0.000 0.827 342 S CB 1.283 64.022 63.200 -0.768 0.000 1.130 342 S HN 1.280 nan 8.310 nan 0.000 0.467 343 T N -1.100 113.497 114.554 0.071 0.000 2.912 343 T HA 0.603 4.794 4.350 -0.266 0.000 0.299 343 T C -0.738 174.102 174.700 0.233 0.000 1.052 343 T CA -1.221 60.997 62.100 0.197 0.000 0.996 343 T CB 1.305 70.296 68.868 0.205 0.000 1.070 343 T HN 0.975 nan 8.240 nan 0.000 0.465 344 K N 0.958 121.445 120.400 0.145 0.000 2.448 344 K HA 0.488 4.648 4.320 -0.266 0.000 0.278 344 K C 0.804 177.348 176.600 -0.092 0.000 1.009 344 K CA -0.297 55.870 56.287 -0.201 0.000 0.995 344 K CB 0.677 33.019 32.500 -0.263 0.000 0.917 344 K HN 0.667 nan 8.250 nan 0.000 0.481 345 A N 1.905 124.641 122.820 -0.138 0.000 2.115 345 A HA 0.255 4.415 4.320 -0.266 0.000 0.211 345 A C 0.709 178.339 177.584 0.077 0.000 1.169 345 A CA 1.200 53.245 52.037 0.014 0.000 0.787 345 A CB -0.142 18.883 19.000 0.040 0.000 0.858 345 A HN 0.992 nan 8.150 nan 0.000 0.474 346 K N 0.000 120.415 120.400 0.026 0.000 2.780 346 K HA 0.000 4.160 4.320 -0.266 0.000 0.191 346 K CA 0.000 nan 56.287 nan 0.000 0.838 346 K CB 0.000 nan 32.500 nan 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543