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 3mwf_1_A DATA FIRST_RESID 37 DATA SEQUENCE TTSIKHAMGT TEIKGKPKRV VTLYQGATDV AVSLGVKPVG AVESWTQKPK DATA SEQUENCE FEYIKNDLKD TKIVGQEPAP NLEEISKLKP DLIVASKVRN EKVYDQLSKI DATA SEQUENCE APTVSTDTVF KFKDTTKLMG KALGKEKEAE DLLKKYDDKV AAFQKDAKAK DATA SEQUENCE YKDAWPLKAS VVNFRADHTR IYAGGYAGEI LNDLGFKRNK DLQKQVDNGK DATA SEQUENCE DIIQLTSKES IPLMNADHIF VVKSDPNAKD AALVKKTESE WTSSKEWKNL DATA SEQUENCE DAVKNNQVSD DLDEITWNLA GGYKSSLKLI DDLYEKLNIE KQ 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.707 174.700 0.011 0.000 1.109 37 T CA 0.000 62.105 62.100 0.009 0.000 1.349 37 T CB 0.000 68.873 68.868 0.009 0.000 0.612 38 T N 1.967 116.530 114.554 0.015 0.000 2.879 38 T HA 0.612 4.980 4.350 0.032 0.000 0.290 38 T C -0.500 174.217 174.700 0.029 0.000 0.993 38 T CA -0.687 61.425 62.100 0.020 0.000 0.975 38 T CB 1.840 70.719 68.868 0.018 0.000 0.981 38 T HN 0.470 nan 8.240 nan 0.000 0.439 39 S N 2.922 118.640 115.700 0.031 0.000 2.442 39 S HA 0.694 5.183 4.470 0.032 0.000 0.297 39 S C -0.448 174.183 174.600 0.052 0.000 1.131 39 S CA -0.713 57.512 58.200 0.042 0.000 1.092 39 S CB -0.085 63.133 63.200 0.030 0.000 0.998 39 S HN 0.564 nan 8.310 nan 0.000 0.478 40 I N 4.637 125.258 120.570 0.085 0.000 2.436 40 I HA 0.371 4.560 4.170 0.032 0.000 0.289 40 I C -0.204 175.992 176.117 0.131 0.000 1.010 40 I CA -0.716 60.650 61.300 0.112 0.000 1.098 40 I CB 1.935 40.019 38.000 0.140 0.000 1.266 40 I HN 0.449 nan 8.210 nan 0.000 0.434 41 K N 5.650 126.085 120.400 0.059 0.000 2.258 41 K HA 0.415 4.754 4.320 0.032 0.000 0.284 41 K C -0.731 175.876 176.600 0.011 0.000 1.051 41 K CA -0.319 55.951 56.287 -0.029 0.000 0.923 41 K CB 0.714 33.194 32.500 -0.034 0.000 1.046 41 K HN 0.607 nan 8.250 nan 0.000 0.474 42 H N -0.489 118.569 119.070 -0.020 0.000 3.038 42 H HA 0.494 5.069 4.556 0.031 0.000 0.289 42 H C 0.463 175.750 175.328 -0.069 0.000 1.510 42 H CA -0.682 55.347 56.048 -0.031 0.000 1.227 42 H CB 0.679 30.436 29.762 -0.008 0.000 1.880 42 H HN 0.351 nan 8.280 nan 0.000 0.594 43 A N 0.100 122.982 122.820 0.104 0.000 2.067 43 A HA -0.024 4.315 4.320 0.032 0.000 0.219 43 A C 1.240 178.751 177.584 -0.121 0.000 1.158 43 A CA 1.436 53.460 52.037 -0.021 0.000 0.661 43 A CB -0.473 18.522 19.000 -0.008 0.000 0.801 43 A HN 0.592 nan 8.150 nan 0.000 0.452 44 M N -1.324 118.178 119.600 -0.164 0.000 2.405 44 M HA 0.283 4.782 4.480 0.032 0.000 0.292 44 M C 0.820 176.810 176.300 -0.516 0.000 1.111 44 M CA 0.851 55.891 55.300 -0.433 0.000 0.979 44 M CB -0.250 31.815 32.600 -0.892 0.000 1.426 44 M HN 0.531 nan 8.290 nan 0.000 0.509 45 G N 0.192 108.615 108.800 -0.627 0.000 2.236 45 G HA2 -0.067 3.912 3.960 0.032 0.000 0.231 45 G HA3 -0.067 3.912 3.960 0.032 0.000 0.231 45 G C -1.076 173.459 174.900 -0.608 0.000 1.334 45 G CA -0.847 43.986 45.100 -0.444 0.000 1.137 45 G HN 0.091 nan 8.290 nan 0.000 0.482 46 T N 1.013 115.429 114.554 -0.229 0.000 2.823 46 T HA 0.720 5.089 4.350 0.032 0.000 0.279 46 T C -0.552 174.223 174.700 0.126 0.000 0.998 46 T CA -0.007 62.044 62.100 -0.081 0.000 0.994 46 T CB 1.678 70.528 68.868 -0.029 0.000 0.960 46 T HN 0.685 nan 8.240 nan 0.000 0.448 47 T N 2.648 117.338 114.554 0.228 0.000 2.848 47 T HA 0.362 4.731 4.350 0.032 0.000 0.285 47 T C -0.686 174.091 174.700 0.128 0.000 0.995 47 T CA -0.681 61.559 62.100 0.233 0.000 0.970 47 T CB 1.782 70.837 68.868 0.311 0.000 0.976 47 T HN 0.607 nan 8.240 nan 0.000 0.441 48 E N 3.569 123.820 120.200 0.084 0.000 2.146 48 E HA 0.411 4.780 4.350 0.032 0.000 0.282 48 E C -0.830 175.793 176.600 0.039 0.000 0.989 48 E CA -0.473 55.958 56.400 0.052 0.000 0.799 48 E CB 0.596 30.318 29.700 0.037 0.000 1.088 48 E HN 0.528 nan 8.360 nan 0.000 0.397 49 I N 5.041 125.630 120.570 0.031 0.000 2.339 49 I HA 0.240 4.429 4.170 0.032 0.000 0.290 49 I C 0.072 176.196 176.117 0.012 0.000 0.994 49 I CA -0.684 60.627 61.300 0.018 0.000 1.191 49 I CB 1.325 39.334 38.000 0.015 0.000 1.343 49 I HN 0.258 nan 8.210 nan 0.000 0.458 50 K N 5.416 125.819 120.400 0.006 0.000 2.253 50 K HA 0.613 4.952 4.320 0.032 0.000 0.277 50 K C 0.291 176.891 176.600 -0.000 0.000 1.053 50 K CA -0.183 56.106 56.287 0.003 0.000 0.892 50 K CB 1.588 34.089 32.500 0.002 0.000 1.102 50 K HN 0.930 nan 8.250 nan 0.000 0.469 51 G N 2.419 111.219 108.800 0.000 0.000 2.660 51 G HA2 -0.221 3.758 3.960 0.032 0.000 0.247 51 G HA3 -0.221 3.758 3.960 0.032 0.000 0.247 51 G C -1.054 173.844 174.900 -0.003 0.000 1.328 51 G CA -0.822 44.276 45.100 -0.002 0.000 0.884 51 G HN 0.519 nan 8.290 nan 0.000 0.531 52 K N 1.415 121.812 120.400 -0.005 0.000 2.268 52 K HA 0.466 4.805 4.320 0.032 0.000 0.276 52 K C -2.246 174.348 176.600 -0.010 0.000 1.080 52 K CA -1.681 54.602 56.287 -0.007 0.000 0.910 52 K CB 0.853 33.349 32.500 -0.007 0.000 1.163 52 K HN 0.222 nan 8.250 nan 0.000 0.465 53 P HA 0.038 nan 4.420 nan 0.000 0.265 53 P C -0.440 176.849 177.300 -0.018 0.000 1.193 53 P CA 0.043 63.134 63.100 -0.016 0.000 0.765 53 P CB 0.783 32.472 31.700 -0.018 0.000 0.823 54 K N 1.192 121.581 120.400 -0.019 0.000 2.450 54 K HA 0.199 4.538 4.320 0.032 0.000 0.206 54 K C 0.240 176.826 176.600 -0.024 0.000 1.148 54 K CA 0.176 56.451 56.287 -0.020 0.000 1.014 54 K CB 0.622 33.112 32.500 -0.017 0.000 0.966 54 K HN 0.255 nan 8.250 nan 0.000 0.566 55 R N 1.279 121.763 120.500 -0.026 0.000 2.363 55 R HA 0.332 4.691 4.340 0.032 0.000 0.297 55 R C -1.192 175.087 176.300 -0.034 0.000 1.208 55 R CA -0.417 55.665 56.100 -0.029 0.000 1.121 55 R CB 1.579 31.863 30.300 -0.027 0.000 1.124 55 R HN -0.156 nan 8.270 nan 0.000 0.561 56 V N 2.886 122.777 119.914 -0.039 0.000 2.532 56 V HA 0.410 4.549 4.120 0.032 0.000 0.295 56 V C 0.159 176.221 176.094 -0.053 0.000 1.041 56 V CA -0.835 61.438 62.300 -0.046 0.000 0.926 56 V CB 2.109 33.903 31.823 -0.049 0.000 0.992 56 V HN 0.293 nan 8.190 nan 0.000 0.457 57 V N 3.430 123.310 119.914 -0.056 0.000 2.448 57 V HA 0.523 4.662 4.120 0.032 0.000 0.295 57 V C 0.154 176.202 176.094 -0.076 0.000 1.025 57 V CA -0.431 61.832 62.300 -0.062 0.000 0.859 57 V CB 2.204 33.996 31.823 -0.053 0.000 0.988 57 V HN 1.052 nan 8.190 nan 0.000 0.431 58 T N 3.283 117.780 114.554 -0.096 0.000 2.758 58 T HA 0.632 5.001 4.350 0.032 0.000 0.285 58 T C 0.284 174.911 174.700 -0.122 0.000 0.981 58 T CA -0.552 61.463 62.100 -0.141 0.000 0.965 58 T CB 1.205 69.967 68.868 -0.176 0.000 0.927 58 T HN 0.365 nan 8.240 nan 0.000 0.448 59 L N 2.144 123.313 121.223 -0.089 0.000 2.667 59 L HA 0.344 4.703 4.340 0.032 0.000 0.232 59 L C -0.410 176.539 176.870 0.132 0.000 1.138 59 L CA -0.592 54.255 54.840 0.012 0.000 0.921 59 L CB -0.359 41.741 42.059 0.069 0.000 1.180 59 L HN 0.789 nan 8.230 nan 0.000 0.487 60 Y N -4.637 115.658 120.300 -0.008 0.000 2.588 60 Y HA 0.410 4.977 4.550 0.029 0.000 0.343 60 Y C 0.855 176.775 175.900 0.034 0.000 1.065 60 Y CA -1.248 56.862 58.100 0.015 0.000 1.038 60 Y CB 0.576 39.085 38.460 0.082 0.000 1.297 60 Y HN -0.233 nan 8.280 nan 0.000 0.467 61 Q N 1.773 121.716 119.800 0.240 0.000 2.077 61 Q HA -0.116 4.243 4.340 0.032 0.000 0.206 61 Q C 1.995 178.103 176.000 0.180 0.000 0.989 61 Q CA 2.181 58.102 55.803 0.198 0.000 0.853 61 Q CB -0.938 28.021 28.738 0.368 0.000 0.907 61 Q HN 1.164 nan 8.270 nan 0.000 0.418 62 G N 0.646 109.621 108.800 0.291 0.000 2.422 62 G HA2 -0.083 3.896 3.960 0.032 0.000 0.218 62 G HA3 -0.083 3.896 3.960 0.032 0.000 0.218 62 G C 1.589 176.504 174.900 0.025 0.000 1.140 62 G CA 1.036 46.282 45.100 0.243 0.000 0.775 62 G HN 0.463 nan 8.290 nan 0.000 0.545 63 A N 0.460 123.029 122.820 -0.418 0.000 1.898 63 A HA 0.010 4.349 4.320 0.032 0.000 0.216 63 A C 2.525 179.977 177.584 -0.221 0.000 1.181 63 A CA 2.336 54.066 52.037 -0.510 0.000 0.620 63 A CB -0.873 17.507 19.000 -1.033 0.000 0.819 63 A HN 0.273 nan 8.150 nan 0.000 0.442 64 T N 0.025 114.479 114.554 -0.168 0.000 2.746 64 T HA -0.169 4.200 4.350 0.032 0.000 0.267 64 T C 1.778 176.471 174.700 -0.011 0.000 1.039 64 T CA 1.446 63.499 62.100 -0.079 0.000 1.142 64 T CB -0.381 68.450 68.868 -0.062 0.000 0.866 64 T HN 0.623 nan 8.240 nan 0.000 0.444 65 D N 0.788 121.224 120.400 0.059 0.000 2.097 65 D HA -0.098 4.561 4.640 0.032 0.000 0.195 65 D C 2.188 178.560 176.300 0.120 0.000 0.989 65 D CA 0.966 55.048 54.000 0.136 0.000 0.827 65 D CB -0.097 40.838 40.800 0.225 0.000 0.966 65 D HN 0.207 nan 8.370 nan 0.000 0.456 66 V N 1.461 121.432 119.914 0.095 0.000 2.427 66 V HA -0.204 3.935 4.120 0.032 0.000 0.248 66 V C 2.762 178.865 176.094 0.016 0.000 1.051 66 V CA 1.654 64.003 62.300 0.081 0.000 1.048 66 V CB -0.778 31.096 31.823 0.085 0.000 0.666 66 V HN 0.280 nan 8.190 nan 0.000 0.456 67 A N -0.098 122.714 122.820 -0.014 0.000 1.883 67 A HA -0.184 4.155 4.320 0.032 0.000 0.217 67 A C 2.404 179.978 177.584 -0.016 0.000 1.186 67 A CA 2.218 54.237 52.037 -0.029 0.000 0.624 67 A CB -0.794 18.176 19.000 -0.050 0.000 0.822 67 A HN 0.324 nan 8.150 nan 0.000 0.444 68 V N 0.000 119.913 119.914 -0.003 0.000 2.332 68 V HA -0.247 3.892 4.120 0.032 0.000 0.248 68 V C 2.777 178.883 176.094 0.020 0.000 1.055 68 V CA 2.393 64.697 62.300 0.006 0.000 1.038 68 V CB -0.847 30.981 31.823 0.008 0.000 0.651 68 V HN 0.568 nan 8.190 nan 0.000 0.450 69 S N -0.225 115.499 115.700 0.040 0.000 2.399 69 S HA -0.047 4.442 4.470 0.032 0.000 0.231 69 S C 1.645 176.219 174.600 -0.044 0.000 1.022 69 S CA 1.238 59.452 58.200 0.023 0.000 0.983 69 S CB -0.266 62.954 63.200 0.033 0.000 0.803 69 S HN 0.496 nan 8.310 nan 0.000 0.480 70 L N 0.513 121.710 121.223 -0.043 0.000 2.591 70 L HA 0.225 4.584 4.340 0.032 0.000 0.228 70 L C 1.534 178.386 176.870 -0.030 0.000 1.133 70 L CA 0.297 55.107 54.840 -0.050 0.000 0.880 70 L CB -0.315 41.715 42.059 -0.047 0.000 1.033 70 L HN 0.478 nan 8.230 nan 0.000 0.450 71 G N 0.329 109.118 108.800 -0.019 0.000 2.136 71 G HA2 -0.229 3.750 3.960 0.032 0.000 0.242 71 G HA3 -0.229 3.750 3.960 0.032 0.000 0.242 71 G C 0.010 174.900 174.900 -0.016 0.000 0.989 71 G CA 0.013 45.105 45.100 -0.014 0.000 0.682 71 G HN 0.119 nan 8.290 nan 0.000 0.522 72 V N 1.189 121.091 119.914 -0.020 0.000 2.304 72 V HA 0.399 4.538 4.120 0.032 0.000 0.278 72 V C 0.648 176.725 176.094 -0.028 0.000 1.018 72 V CA -0.852 61.434 62.300 -0.024 0.000 0.814 72 V CB 1.533 33.339 31.823 -0.028 0.000 1.021 72 V HN 0.420 nan 8.190 nan 0.000 0.440 73 K N 6.580 126.963 120.400 -0.028 0.000 2.383 73 K HA 0.280 4.619 4.320 0.032 0.000 0.286 73 K C -2.448 174.128 176.600 -0.040 0.000 1.051 73 K CA -1.282 54.984 56.287 -0.034 0.000 0.974 73 K CB 0.877 33.358 32.500 -0.032 0.000 0.968 73 K HN 0.330 nan 8.250 nan 0.000 0.475 74 P HA -0.081 nan 4.420 nan 0.000 0.271 74 P C 0.648 177.918 177.300 -0.051 0.000 1.216 74 P CA -0.414 62.654 63.100 -0.054 0.000 0.776 74 P CB 0.941 32.602 31.700 -0.067 0.000 0.881 75 V N 0.803 120.689 119.914 -0.047 0.000 2.871 75 V HA 0.241 4.380 4.120 0.032 0.000 0.256 75 V C 0.767 176.832 176.094 -0.050 0.000 1.082 75 V CA 1.410 63.684 62.300 -0.044 0.000 1.105 75 V CB -1.059 30.741 31.823 -0.038 0.000 0.713 75 V HN 0.584 nan 8.190 nan 0.000 0.473 76 G N -1.144 107.622 108.800 -0.057 0.000 2.706 76 G HA2 0.812 4.791 3.960 0.032 0.000 0.297 76 G HA3 0.812 4.791 3.960 0.032 0.000 0.297 76 G C -1.269 173.586 174.900 -0.076 0.000 1.403 76 G CA -0.214 44.848 45.100 -0.063 0.000 0.954 76 G HN 0.994 nan 8.290 nan 0.000 0.500 77 A N 0.339 123.107 122.820 -0.087 0.000 2.572 77 A HA 0.841 5.180 4.320 0.032 0.000 0.295 77 A C 0.014 177.524 177.584 -0.123 0.000 1.072 77 A CA -0.205 51.768 52.037 -0.106 0.000 0.691 77 A CB 1.282 20.213 19.000 -0.114 0.000 1.291 77 A HN 2.224 nan 8.150 nan 0.000 0.404 78 V N 0.005 119.836 119.914 -0.139 0.000 2.963 78 V HA 0.421 4.560 4.120 0.032 0.000 0.306 78 V C 0.518 176.467 176.094 -0.242 0.000 1.077 78 V CA 0.006 62.198 62.300 -0.180 0.000 1.124 78 V CB 0.351 32.055 31.823 -0.199 0.000 0.987 78 V HN 1.097 nan 8.190 nan 0.000 0.487 79 E N 2.999 123.040 120.200 -0.264 0.000 2.418 79 E HA 0.252 4.621 4.350 0.032 0.000 0.261 79 E C 0.272 176.598 176.600 -0.456 0.000 1.070 79 E CA -0.017 56.203 56.400 -0.301 0.000 0.931 79 E CB 0.641 30.200 29.700 -0.235 0.000 0.954 79 E HN 1.009 nan 8.360 nan 0.000 0.439 80 S N 1.826 117.203 115.700 -0.539 0.000 2.579 80 S HA -0.033 4.456 4.470 0.032 0.000 0.275 80 S C 0.286 174.567 174.600 -0.532 0.000 1.345 80 S CA -0.599 57.077 58.200 -0.873 0.000 1.031 80 S CB 0.344 62.623 63.200 -1.537 0.000 0.892 80 S HN 0.760 nan 8.310 nan 0.000 0.529 81 W N 1.432 122.577 121.300 -0.257 0.000 2.436 81 W HA 0.060 4.728 4.660 0.013 0.000 0.284 81 W C 1.556 178.092 176.519 0.029 0.000 1.225 81 W CA 0.874 58.221 57.345 0.004 0.000 1.271 81 W CB -0.218 29.346 29.460 0.174 0.000 1.114 81 W HN 0.932 nan 8.180 nan 0.000 0.559 82 T N -4.127 110.615 114.554 0.313 0.000 2.831 82 T HA 0.331 4.700 4.350 0.032 0.000 0.287 82 T C -0.048 174.744 174.700 0.152 0.000 1.070 82 T CA -0.733 61.518 62.100 0.253 0.000 1.010 82 T CB 1.507 70.570 68.868 0.325 0.000 1.264 82 T HN 0.113 nan 8.240 nan 0.000 0.532 83 Q N 0.177 120.065 119.800 0.146 0.000 2.457 83 Q HA -0.166 4.193 4.340 0.032 0.000 0.283 83 Q C -0.565 175.424 176.000 -0.019 0.000 1.234 83 Q CA 0.565 56.430 55.803 0.103 0.000 0.877 83 Q CB -1.430 27.443 28.738 0.226 0.000 1.250 83 Q HN 0.576 nan 8.270 nan 0.000 0.481 84 K N 1.135 121.509 120.400 -0.043 0.000 2.414 84 K HA 0.020 4.359 4.320 0.032 0.000 0.272 84 K C -0.990 175.564 176.600 -0.077 0.000 0.993 84 K CA -0.444 55.783 56.287 -0.101 0.000 0.964 84 K CB 0.370 32.830 32.500 -0.067 0.000 0.925 84 K HN 0.090 nan 8.250 nan 0.000 0.487 85 P HA 0.051 nan 4.420 nan 0.000 0.257 85 P C -0.801 176.366 177.300 -0.220 0.000 1.241 85 P CA 0.538 63.547 63.100 -0.151 0.000 0.816 85 P CB 0.620 32.251 31.700 -0.114 0.000 1.150 86 K N -0.028 120.253 120.400 -0.198 0.000 2.535 86 K HA 0.365 4.704 4.320 0.032 0.000 0.250 86 K C -0.862 175.655 176.600 -0.140 0.000 0.948 86 K CA -0.799 55.358 56.287 -0.216 0.000 0.796 86 K CB 1.383 33.801 32.500 -0.136 0.000 1.216 86 K HN -0.269 nan 8.250 nan 0.000 0.432 87 F N 2.520 122.435 119.950 -0.059 0.000 2.629 87 F HA -0.077 4.470 4.527 0.034 0.000 0.377 87 F C 1.839 177.603 175.800 -0.061 0.000 1.101 87 F CA 0.341 58.339 58.000 -0.004 0.000 1.301 87 F CB 0.279 39.336 39.000 0.094 0.000 1.062 87 F HN 0.670 nan 8.300 nan 0.000 0.583 88 E N 1.996 122.348 120.200 0.254 0.000 2.130 88 E HA -0.312 4.057 4.350 0.032 0.000 0.196 88 E C 1.831 178.495 176.600 0.107 0.000 0.998 88 E CA 2.097 58.581 56.400 0.140 0.000 0.806 88 E CB -0.411 29.376 29.700 0.145 0.000 0.738 88 E HN 0.859 nan 8.360 nan 0.000 0.459 89 Y N -0.441 119.916 120.300 0.094 0.000 2.421 89 Y HA -0.028 4.540 4.550 0.030 0.000 0.292 89 Y C 1.821 177.756 175.900 0.059 0.000 1.136 89 Y CA 0.824 58.954 58.100 0.050 0.000 1.255 89 Y CB -0.066 38.394 38.460 0.001 0.000 0.991 89 Y HN -0.020 nan 8.280 nan 0.000 0.552 90 I N 0.639 120.803 120.570 -0.676 0.000 4.227 90 I HA 0.019 4.208 4.170 0.032 0.000 0.334 90 I C 2.047 178.022 176.117 -0.236 0.000 1.341 90 I CA 0.040 61.014 61.300 -0.544 0.000 1.123 90 I CB -0.047 37.448 38.000 -0.841 0.000 1.097 90 I HN 0.255 nan 8.210 nan 0.000 0.399 91 K N 0.053 120.360 120.400 -0.155 0.000 2.147 91 K HA -0.116 4.223 4.320 0.032 0.000 0.205 91 K C 1.093 177.651 176.600 -0.069 0.000 1.049 91 K CA 1.432 57.661 56.287 -0.096 0.000 0.936 91 K CB -0.337 32.128 32.500 -0.059 0.000 0.722 91 K HN 0.211 nan 8.250 nan 0.000 0.446 92 N N 1.517 120.184 118.700 -0.055 0.000 2.459 92 N HA -0.083 4.676 4.740 0.032 0.000 0.181 92 N C 0.492 175.980 175.510 -0.037 0.000 1.046 92 N CA 1.014 54.043 53.050 -0.034 0.000 0.904 92 N CB 0.017 38.494 38.487 -0.017 0.000 0.964 92 N HN 0.379 nan 8.380 nan 0.000 0.444 93 D N -0.099 120.270 120.400 -0.053 0.000 2.350 93 D HA 0.104 4.763 4.640 0.032 0.000 0.213 93 D C 0.823 177.090 176.300 -0.054 0.000 1.031 93 D CA 0.196 54.168 54.000 -0.046 0.000 0.861 93 D CB 0.752 41.524 40.800 -0.046 0.000 0.926 93 D HN 0.268 nan 8.370 nan 0.000 0.520 94 L N 1.385 122.568 121.223 -0.066 0.000 3.110 94 L HA 0.140 4.499 4.340 0.032 0.000 0.266 94 L C 0.599 177.435 176.870 -0.057 0.000 1.257 94 L CA -0.414 54.386 54.840 -0.067 0.000 1.038 94 L CB 0.254 42.261 42.059 -0.088 0.000 1.395 94 L HN -0.160 nan 8.230 nan 0.000 0.566 95 K N -0.210 120.163 120.400 -0.046 0.000 2.412 95 K HA 0.049 4.388 4.320 0.032 0.000 0.281 95 K C -0.345 176.233 176.600 -0.037 0.000 1.027 95 K CA -0.039 56.225 56.287 -0.039 0.000 0.989 95 K CB 1.013 33.495 32.500 -0.030 0.000 0.935 95 K HN 0.068 nan 8.250 nan 0.000 0.475 96 D N 0.028 120.405 120.400 -0.037 0.000 2.653 96 D HA -0.132 4.526 4.640 0.032 0.000 0.184 96 D C -0.635 175.640 176.300 -0.041 0.000 0.993 96 D CA 1.545 55.524 54.000 -0.035 0.000 1.027 96 D CB -1.349 39.433 40.800 -0.030 0.000 1.089 96 D HN 0.773 nan 8.370 nan 0.000 0.447 97 T N 1.539 116.064 114.554 -0.048 0.000 2.867 97 T HA 0.154 4.523 4.350 0.032 0.000 0.297 97 T C 0.532 175.197 174.700 -0.059 0.000 0.989 97 T CA 0.196 62.263 62.100 -0.056 0.000 1.159 97 T CB 1.332 70.160 68.868 -0.066 0.000 0.928 97 T HN 0.133 nan 8.240 nan 0.000 0.538 98 K N 3.900 124.266 120.400 -0.056 0.000 2.218 98 K HA 0.265 4.604 4.320 0.032 0.000 0.276 98 K C -0.286 176.274 176.600 -0.067 0.000 1.022 98 K CA -0.532 55.721 56.287 -0.056 0.000 0.946 98 K CB 0.352 32.824 32.500 -0.047 0.000 1.000 98 K HN 0.316 nan 8.250 nan 0.000 0.468 99 I N 6.390 126.917 120.570 -0.071 0.000 2.396 99 I HA 0.014 4.203 4.170 0.032 0.000 0.289 99 I C 0.923 176.995 176.117 -0.074 0.000 1.056 99 I CA -0.177 61.072 61.300 -0.085 0.000 1.365 99 I CB 0.988 38.933 38.000 -0.093 0.000 1.407 99 I HN 0.673 nan 8.210 nan 0.000 0.509 100 V N 3.538 123.405 119.914 -0.079 0.000 3.444 100 V HA 0.680 4.819 4.120 0.032 0.000 0.308 100 V C 0.690 176.744 176.094 -0.066 0.000 1.371 100 V CA 0.440 62.701 62.300 -0.065 0.000 1.141 100 V CB -0.503 31.285 31.823 -0.059 0.000 1.037 100 V HN 1.048 nan 8.190 nan 0.000 0.433 101 G N 1.001 109.752 108.800 -0.082 0.000 2.362 101 G HA2 0.005 3.984 3.960 0.032 0.000 0.517 101 G HA3 0.005 3.984 3.960 0.032 0.000 0.517 101 G C -0.628 174.202 174.900 -0.117 0.000 1.256 101 G CA -0.353 44.699 45.100 -0.080 0.000 1.027 101 G HN 1.016 nan 8.290 nan 0.000 0.491 102 Q N -0.252 119.486 119.800 -0.104 0.000 2.259 102 Q HA 0.596 4.955 4.340 0.032 0.000 0.246 102 Q C 1.066 176.964 176.000 -0.170 0.000 0.920 102 Q CA 0.200 55.909 55.803 -0.156 0.000 0.895 102 Q CB 1.972 30.664 28.738 -0.076 0.000 1.220 102 Q HN 0.760 nan 8.270 nan 0.000 0.439 103 E N 1.767 121.766 120.200 -0.335 0.000 2.118 103 E HA -0.163 4.206 4.350 0.032 0.000 0.195 103 E C -0.855 175.741 176.600 -0.008 0.000 0.992 103 E CA 1.240 57.497 56.400 -0.237 0.000 0.804 103 E CB -0.564 28.841 29.700 -0.490 0.000 0.741 103 E HN 0.635 nan 8.360 nan 0.000 0.458 104 P HA -0.011 nan 4.420 nan 0.000 0.226 104 P C -0.697 176.651 177.300 0.080 0.000 1.153 104 P CA 1.271 64.457 63.100 0.145 0.000 0.777 104 P CB 0.456 32.274 31.700 0.196 0.000 0.794 105 A N -1.193 121.651 122.820 0.040 0.000 3.044 105 A HA 0.352 4.691 4.320 0.032 0.000 0.289 105 A C -2.847 174.740 177.584 0.004 0.000 1.236 105 A CA -0.897 51.157 52.037 0.028 0.000 0.871 105 A CB 0.157 19.177 19.000 0.034 0.000 1.424 105 A HN -0.106 nan 8.150 nan 0.000 0.564 106 P HA 0.062 nan 4.420 nan 0.000 0.272 106 P C -0.547 176.744 177.300 -0.016 0.000 1.230 106 P CA -0.226 62.860 63.100 -0.022 0.000 0.788 106 P CB 0.743 32.431 31.700 -0.021 0.000 0.949 107 N N 2.236 120.921 118.700 -0.025 0.000 2.415 107 N HA 0.032 4.791 4.740 0.032 0.000 0.246 107 N C 0.982 176.479 175.510 -0.022 0.000 1.078 107 N CA -0.207 52.830 53.050 -0.021 0.000 0.942 107 N CB 0.064 38.536 38.487 -0.025 0.000 1.140 107 N HN 0.121 nan 8.380 nan 0.000 0.501 108 L N 3.502 124.715 121.223 -0.017 0.000 2.131 108 L HA -0.089 4.270 4.340 0.032 0.000 0.210 108 L C 2.277 179.134 176.870 -0.023 0.000 1.092 108 L CA 1.377 56.205 54.840 -0.020 0.000 0.759 108 L CB -0.740 41.308 42.059 -0.017 0.000 0.903 108 L HN 0.672 nan 8.230 nan 0.000 0.435 109 E N -0.476 119.712 120.200 -0.020 0.000 2.077 109 E HA -0.219 4.150 4.350 0.032 0.000 0.193 109 E C 1.854 178.440 176.600 -0.023 0.000 0.989 109 E CA 1.086 57.474 56.400 -0.020 0.000 0.800 109 E CB 0.206 29.896 29.700 -0.017 0.000 0.746 109 E HN 0.432 nan 8.360 nan 0.000 0.452 110 E N 0.496 120.680 120.200 -0.026 0.000 2.106 110 E HA -0.161 4.208 4.350 0.032 0.000 0.192 110 E C 2.245 178.825 176.600 -0.033 0.000 0.984 110 E CA 0.738 57.120 56.400 -0.030 0.000 0.806 110 E CB -0.198 29.482 29.700 -0.033 0.000 0.750 110 E HN 0.466 nan 8.360 nan 0.000 0.458 111 I N 0.767 121.317 120.570 -0.033 0.000 2.179 111 I HA -0.266 3.923 4.170 0.032 0.000 0.242 111 I C 2.668 178.765 176.117 -0.034 0.000 1.088 111 I CA 1.088 62.367 61.300 -0.036 0.000 1.357 111 I CB -0.387 37.592 38.000 -0.035 0.000 1.051 111 I HN 0.034 nan 8.210 nan 0.000 0.409 112 S N 0.817 116.499 115.700 -0.031 0.000 2.370 112 S HA -0.226 4.263 4.470 0.032 0.000 0.226 112 S C 2.007 176.590 174.600 -0.027 0.000 1.033 112 S CA 1.579 59.761 58.200 -0.030 0.000 1.011 112 S CB -0.168 63.016 63.200 -0.027 0.000 0.852 112 S HN 0.327 nan 8.310 nan 0.000 0.457 113 K N 0.348 120.732 120.400 -0.026 0.000 2.280 113 K HA 0.029 4.368 4.320 0.032 0.000 0.202 113 K C 1.722 178.307 176.600 -0.026 0.000 1.047 113 K CA 0.913 57.185 56.287 -0.024 0.000 0.942 113 K CB -0.234 32.252 32.500 -0.023 0.000 0.739 113 K HN 0.421 nan 8.250 nan 0.000 0.457 114 L N 0.752 121.957 121.223 -0.029 0.000 2.552 114 L HA -0.008 4.351 4.340 0.032 0.000 0.227 114 L C 0.108 176.961 176.870 -0.028 0.000 1.146 114 L CA 0.270 55.092 54.840 -0.030 0.000 0.858 114 L CB -0.261 41.778 42.059 -0.034 0.000 0.969 114 L HN 0.110 nan 8.230 nan 0.000 0.451 115 K N -0.240 120.144 120.400 -0.027 0.000 3.451 115 K HA -0.155 4.184 4.320 0.032 0.000 0.273 115 K C -2.267 174.317 176.600 -0.027 0.000 0.944 115 K CA -0.201 56.070 56.287 -0.026 0.000 0.734 115 K CB -1.438 31.048 32.500 -0.022 0.000 1.437 115 K HN 0.244 nan 8.250 nan 0.000 0.454 116 P HA 0.030 nan 4.420 nan 0.000 0.274 116 P C -0.021 177.261 177.300 -0.030 0.000 1.237 116 P CA 0.082 63.163 63.100 -0.032 0.000 0.793 116 P CB 0.619 32.297 31.700 -0.037 0.000 0.977 117 D N -0.060 120.323 120.400 -0.028 0.000 2.398 117 D HA 0.235 4.894 4.640 0.032 0.000 0.210 117 D C 0.035 176.319 176.300 -0.027 0.000 1.094 117 D CA 0.088 54.073 54.000 -0.025 0.000 0.839 117 D CB -0.140 40.648 40.800 -0.020 0.000 0.963 117 D HN 0.124 nan 8.370 nan 0.000 0.506 118 L N 0.262 121.466 121.223 -0.032 0.000 2.565 118 L HA 0.484 4.843 4.340 0.032 0.000 0.261 118 L C -2.044 174.801 176.870 -0.042 0.000 0.932 118 L CA -0.781 54.038 54.840 -0.035 0.000 0.878 118 L CB 2.083 44.123 42.059 -0.033 0.000 1.333 118 L HN -0.056 nan 8.230 nan 0.000 0.409 119 I N 4.991 125.534 120.570 -0.044 0.000 2.433 119 I HA 0.554 4.743 4.170 0.032 0.000 0.292 119 I C -0.764 175.331 176.117 -0.037 0.000 1.001 119 I CA -1.017 60.258 61.300 -0.042 0.000 1.119 119 I CB 2.061 40.037 38.000 -0.039 0.000 1.289 119 I HN 0.247 nan 8.210 nan 0.000 0.438 120 V N 5.747 125.635 119.914 -0.043 0.000 2.347 120 V HA 0.741 4.880 4.120 0.032 0.000 0.280 120 V C 0.282 176.399 176.094 0.039 0.000 1.021 120 V CA -0.272 62.008 62.300 -0.033 0.000 0.847 120 V CB 1.086 32.846 31.823 -0.106 0.000 0.990 120 V HN 0.873 nan 8.190 nan 0.000 0.444 121 A N 4.152 127.052 122.820 0.134 0.000 2.389 121 A HA 1.025 5.364 4.320 0.032 0.000 0.293 121 A C -0.120 177.637 177.584 0.288 0.000 1.186 121 A CA -0.371 51.795 52.037 0.216 0.000 0.828 121 A CB 2.062 21.171 19.000 0.182 0.000 1.369 121 A HN 1.006 nan 8.150 nan 0.000 0.446 122 S N -0.899 114.912 115.700 0.185 0.000 2.570 122 S HA 0.474 4.963 4.470 0.032 0.000 0.286 122 S C 0.403 175.008 174.600 0.008 0.000 1.099 122 S CA -0.290 57.914 58.200 0.007 0.000 0.913 122 S CB 1.843 64.885 63.200 -0.263 0.000 1.085 122 S HN 0.827 nan 8.310 nan 0.000 0.480 123 K N 0.873 121.252 120.400 -0.035 0.000 2.057 123 K HA -0.041 4.298 4.320 0.032 0.000 0.206 123 K C 1.866 178.457 176.600 -0.016 0.000 1.050 123 K CA 1.556 57.827 56.287 -0.026 0.000 0.935 123 K CB -0.482 31.988 32.500 -0.051 0.000 0.715 123 K HN 0.501 nan 8.250 nan 0.000 0.439 124 V N 1.295 121.183 119.914 -0.044 0.000 2.332 124 V HA -0.237 3.902 4.120 0.032 0.000 0.248 124 V C 2.114 178.224 176.094 0.027 0.000 1.055 124 V CA 1.740 64.031 62.300 -0.015 0.000 1.038 124 V CB -0.280 31.525 31.823 -0.030 0.000 0.651 124 V HN 0.369 nan 8.190 nan 0.000 0.450 125 R N 0.296 120.817 120.500 0.035 0.000 2.112 125 R HA 0.127 4.486 4.340 0.032 0.000 0.216 125 R C 1.328 177.674 176.300 0.076 0.000 1.080 125 R CA 1.485 57.631 56.100 0.077 0.000 0.996 125 R CB -0.845 29.517 30.300 0.102 0.000 0.902 125 R HN 0.687 nan 8.270 nan 0.000 0.449 126 N N 0.207 118.954 118.700 0.078 0.000 2.197 126 N HA 0.038 4.797 4.740 0.032 0.000 0.228 126 N C 0.922 176.502 175.510 0.116 0.000 1.212 126 N CA -0.115 52.995 53.050 0.100 0.000 0.883 126 N CB 0.907 39.470 38.487 0.126 0.000 1.107 126 N HN 0.190 nan 8.380 nan 0.000 0.519 127 E N 2.115 122.364 120.200 0.082 0.000 2.097 127 E HA -0.197 4.171 4.350 0.032 0.000 0.196 127 E C 1.230 177.894 176.600 0.107 0.000 1.000 127 E CA 1.261 57.708 56.400 0.078 0.000 0.804 127 E CB 0.201 29.921 29.700 0.034 0.000 0.740 127 E HN 0.266 nan 8.360 nan 0.000 0.454 128 K N -0.084 120.366 120.400 0.083 0.000 2.288 128 K HA -0.061 4.278 4.320 0.032 0.000 0.201 128 K C 1.756 178.405 176.600 0.081 0.000 1.048 128 K CA 1.109 57.440 56.287 0.074 0.000 0.956 128 K CB 0.421 32.953 32.500 0.053 0.000 0.746 128 K HN 0.215 nan 8.250 nan 0.000 0.461 129 V N -2.473 117.497 119.914 0.093 0.000 3.427 129 V HA 0.066 4.205 4.120 0.032 0.000 0.305 129 V C 1.525 177.668 176.094 0.082 0.000 1.412 129 V CA -0.319 62.023 62.300 0.070 0.000 1.086 129 V CB -0.766 31.085 31.823 0.045 0.000 0.964 129 V HN 0.135 nan 8.190 nan 0.000 0.439 130 Y N 2.481 122.799 120.300 0.029 0.000 2.151 130 Y HA -0.206 4.362 4.550 0.030 0.000 0.284 130 Y C 1.990 177.910 175.900 0.033 0.000 1.166 130 Y CA 2.464 60.586 58.100 0.037 0.000 1.163 130 Y CB -0.172 38.320 38.460 0.053 0.000 0.974 130 Y HN 0.354 nan 8.280 nan 0.000 0.511 131 D N -0.405 119.974 120.400 -0.035 0.000 2.144 131 D HA -0.168 4.491 4.640 0.032 0.000 0.199 131 D C 2.087 178.300 176.300 -0.146 0.000 0.984 131 D CA 1.231 55.161 54.000 -0.117 0.000 0.834 131 D CB -0.259 40.548 40.800 0.013 0.000 0.955 131 D HN 0.419 nan 8.370 nan 0.000 0.465 132 Q N 0.134 119.882 119.800 -0.086 0.000 2.119 132 Q HA -0.004 4.355 4.340 0.032 0.000 0.201 132 Q C 2.608 178.544 176.000 -0.106 0.000 0.972 132 Q CA 0.411 56.171 55.803 -0.072 0.000 0.847 132 Q CB -0.368 28.350 28.738 -0.033 0.000 0.903 132 Q HN 0.383 nan 8.270 nan 0.000 0.433 133 L N 0.258 121.397 121.223 -0.140 0.000 2.042 133 L HA -0.182 4.177 4.340 0.032 0.000 0.210 133 L C 2.351 179.095 176.870 -0.210 0.000 1.076 133 L CA 1.172 55.921 54.840 -0.152 0.000 0.749 133 L CB -0.457 41.521 42.059 -0.135 0.000 0.893 133 L HN 0.091 nan 8.230 nan 0.000 0.432 134 S N -0.482 115.005 115.700 -0.355 0.000 2.419 134 S HA -0.153 4.336 4.470 0.032 0.000 0.233 134 S C 1.857 176.362 174.600 -0.159 0.000 1.016 134 S CA 1.082 59.097 58.200 -0.308 0.000 0.974 134 S CB -0.106 62.836 63.200 -0.430 0.000 0.786 134 S HN 0.363 nan 8.310 nan 0.000 0.492 135 K N 0.645 120.967 120.400 -0.130 0.000 2.288 135 K HA 0.104 4.442 4.320 0.032 0.000 0.201 135 K C 1.680 178.242 176.600 -0.064 0.000 1.048 135 K CA 0.798 57.038 56.287 -0.078 0.000 0.956 135 K CB -0.145 32.319 32.500 -0.060 0.000 0.746 135 K HN 0.381 nan 8.250 nan 0.000 0.461 136 I N 0.392 120.918 120.570 -0.072 0.000 2.296 136 I HA -0.070 4.119 4.170 0.032 0.000 0.242 136 I C 0.834 176.919 176.117 -0.053 0.000 1.087 136 I CA 0.243 61.509 61.300 -0.056 0.000 1.393 136 I CB 0.149 38.116 38.000 -0.055 0.000 1.093 136 I HN 0.004 nan 8.210 nan 0.000 0.421 137 A N -0.460 122.321 122.820 -0.064 0.000 2.601 137 A HA 0.589 4.928 4.320 0.032 0.000 0.291 137 A C -2.746 174.801 177.584 -0.061 0.000 1.075 137 A CA -1.080 50.925 52.037 -0.052 0.000 0.671 137 A CB 0.396 19.369 19.000 -0.045 0.000 1.277 137 A HN -0.195 nan 8.150 nan 0.000 0.417 138 P HA 0.226 nan 4.420 nan 0.000 0.261 138 P C -0.484 176.794 177.300 -0.038 0.000 1.183 138 P CA 0.891 63.976 63.100 -0.024 0.000 0.761 138 P CB 0.453 32.150 31.700 -0.005 0.000 0.785 139 T N 2.799 117.331 114.554 -0.036 0.000 2.841 139 T HA 0.485 4.854 4.350 0.032 0.000 0.285 139 T C -0.199 174.461 174.700 -0.067 0.000 0.991 139 T CA -0.527 61.551 62.100 -0.037 0.000 0.966 139 T CB 0.939 69.754 68.868 -0.089 0.000 0.962 139 T HN 0.206 nan 8.240 nan 0.000 0.438 140 V N 0.982 120.784 119.914 -0.187 0.000 2.815 140 V HA 1.022 5.161 4.120 0.032 0.000 0.314 140 V C -0.232 175.679 176.094 -0.305 0.000 1.064 140 V CA -0.925 61.045 62.300 -0.550 0.000 0.952 140 V CB 1.792 33.439 31.823 -0.294 0.000 1.020 140 V HN 0.973 nan 8.190 nan 0.000 0.439 141 S N 1.379 116.872 115.700 -0.345 0.000 2.569 141 S HA 0.849 5.338 4.470 0.032 0.000 0.280 141 S C -0.281 174.362 174.600 0.070 0.000 1.111 141 S CA -0.118 58.081 58.200 -0.001 0.000 0.887 141 S CB 1.802 65.028 63.200 0.044 0.000 1.095 141 S HN 1.572 nan 8.310 nan 0.000 0.476 142 T N -0.802 113.800 114.554 0.081 0.000 2.948 142 T HA 0.504 4.873 4.350 0.032 0.000 0.285 142 T C 0.139 174.804 174.700 -0.059 0.000 1.019 142 T CA -0.619 61.494 62.100 0.021 0.000 1.013 142 T CB 0.808 69.690 68.868 0.023 0.000 1.117 142 T HN 0.461 nan 8.240 nan 0.000 0.533 143 D N 0.329 120.671 120.400 -0.097 0.000 2.097 143 D HA 0.045 4.704 4.640 0.032 0.000 0.197 143 D C 1.073 177.253 176.300 -0.201 0.000 0.984 143 D CA 1.420 55.345 54.000 -0.124 0.000 0.826 143 D CB 0.141 40.869 40.800 -0.121 0.000 0.973 143 D HN 0.638 nan 8.370 nan 0.000 0.460 144 T N -1.975 112.384 114.554 -0.325 0.000 2.626 144 T HA 0.354 4.723 4.350 0.032 0.000 0.279 144 T C 0.722 175.044 174.700 -0.629 0.000 0.983 144 T CA -0.106 61.718 62.100 -0.460 0.000 1.059 144 T CB 1.291 69.786 68.868 -0.622 0.000 1.396 144 T HN -0.201 nan 8.240 nan 0.000 0.519 145 V N 0.358 119.916 119.914 -0.593 0.000 3.661 145 V HA 0.371 4.510 4.120 0.032 0.000 0.271 145 V C 1.195 177.270 176.094 -0.033 0.000 1.315 145 V CA 0.709 62.670 62.300 -0.566 0.000 1.072 145 V CB -0.676 31.020 31.823 -0.210 0.000 0.830 145 V HN 0.752 nan 8.190 nan 0.000 0.443 146 F N -0.002 120.025 119.950 0.129 0.000 2.682 146 F HA 0.560 5.104 4.527 0.029 0.000 0.308 146 F C 0.806 176.818 175.800 0.353 0.000 1.093 146 F CA -1.205 56.994 58.000 0.331 0.000 1.244 146 F CB -0.313 38.895 39.000 0.347 0.000 1.052 146 F HN -0.087 nan 8.300 nan 0.000 0.573 147 K N 2.451 122.886 120.400 0.058 0.000 2.187 147 K HA 0.132 4.471 4.320 0.032 0.000 0.242 147 K C 0.510 177.145 176.600 0.058 0.000 1.179 147 K CA -0.369 55.955 56.287 0.063 0.000 1.097 147 K CB -0.429 32.005 32.500 -0.111 0.000 1.634 147 K HN 0.428 nan 8.250 nan 0.000 0.335 148 F N 0.678 120.720 119.950 0.153 0.000 2.365 148 F HA -0.079 4.466 4.527 0.031 0.000 0.300 148 F C 1.242 177.093 175.800 0.085 0.000 1.090 148 F CA 0.728 58.826 58.000 0.164 0.000 1.408 148 F CB -0.128 38.999 39.000 0.212 0.000 1.060 148 F HN 0.078 nan 8.300 nan 0.000 0.534 149 K N 0.531 120.420 120.400 -0.852 0.000 2.103 149 K HA -0.110 4.229 4.320 0.032 0.000 0.204 149 K C 1.561 178.046 176.600 -0.192 0.000 1.052 149 K CA 1.493 57.457 56.287 -0.538 0.000 0.945 149 K CB -0.302 31.831 32.500 -0.611 0.000 0.722 149 K HN 0.209 nan 8.250 nan 0.000 0.443 150 D N 0.216 120.529 120.400 -0.145 0.000 2.117 150 D HA -0.098 4.561 4.640 0.032 0.000 0.198 150 D C 1.831 178.139 176.300 0.014 0.000 0.982 150 D CA 1.256 55.224 54.000 -0.053 0.000 0.828 150 D CB -0.426 40.341 40.800 -0.054 0.000 0.967 150 D HN 0.100 nan 8.370 nan 0.000 0.464 151 T N 0.251 114.848 114.554 0.071 0.000 2.720 151 T HA -0.127 4.242 4.350 0.032 0.000 0.268 151 T C 2.007 176.757 174.700 0.083 0.000 1.037 151 T CA 1.746 63.930 62.100 0.141 0.000 1.144 151 T CB -0.520 68.506 68.868 0.263 0.000 0.864 151 T HN 0.154 nan 8.240 nan 0.000 0.444 152 T N 1.850 116.449 114.554 0.076 0.000 2.737 152 T HA -0.044 4.325 4.350 0.032 0.000 0.265 152 T C 2.055 176.760 174.700 0.009 0.000 1.038 152 T CA 1.054 63.181 62.100 0.045 0.000 1.144 152 T CB -0.153 68.752 68.868 0.061 0.000 0.866 152 T HN 0.424 nan 8.240 nan 0.000 0.434 153 K N 0.537 120.938 120.400 0.001 0.000 2.026 153 K HA -0.031 4.308 4.320 0.032 0.000 0.208 153 K C 2.208 178.813 176.600 0.008 0.000 1.048 153 K CA 0.988 57.274 56.287 -0.001 0.000 0.929 153 K CB -0.434 32.062 32.500 -0.008 0.000 0.713 153 K HN 0.108 nan 8.250 nan 0.000 0.439 154 L N 1.193 122.427 121.223 0.019 0.000 2.012 154 L HA -0.159 4.200 4.340 0.032 0.000 0.210 154 L C 2.092 178.971 176.870 0.015 0.000 1.073 154 L CA 1.776 56.632 54.840 0.027 0.000 0.748 154 L CB -0.275 41.810 42.059 0.043 0.000 0.891 154 L HN 0.209 nan 8.230 nan 0.000 0.431 155 M N -1.264 118.342 119.600 0.010 0.000 2.254 155 M HA -0.051 4.448 4.480 0.032 0.000 0.265 155 M C 2.134 178.428 176.300 -0.010 0.000 1.066 155 M CA 1.275 56.571 55.300 -0.007 0.000 1.123 155 M CB -0.902 31.688 32.600 -0.016 0.000 1.388 155 M HN 0.467 nan 8.290 nan 0.000 0.425 156 G N 0.818 109.613 108.800 -0.009 0.000 2.446 156 G HA2 -0.266 3.712 3.960 0.032 0.000 0.217 156 G HA3 -0.266 3.712 3.960 0.032 0.000 0.217 156 G C 1.570 176.466 174.900 -0.006 0.000 1.168 156 G CA 1.205 46.297 45.100 -0.013 0.000 0.771 156 G HN 0.389 nan 8.290 nan 0.000 0.551 157 K N 0.401 120.802 120.400 0.002 0.000 2.025 157 K HA 0.099 4.438 4.320 0.032 0.000 0.207 157 K C 2.813 179.417 176.600 0.007 0.000 1.049 157 K CA 1.224 57.515 56.287 0.007 0.000 0.933 157 K CB -0.297 32.212 32.500 0.016 0.000 0.714 157 K HN 0.215 nan 8.250 nan 0.000 0.438 158 A N 0.633 123.456 122.820 0.005 0.000 1.969 158 A HA -0.057 4.282 4.320 0.032 0.000 0.218 158 A C 1.871 179.451 177.584 -0.006 0.000 1.169 158 A CA 1.111 53.149 52.037 0.001 0.000 0.635 158 A CB -0.320 18.675 19.000 -0.009 0.000 0.810 158 A HN 0.321 nan 8.150 nan 0.000 0.445 159 L N -1.120 120.097 121.223 -0.010 0.000 2.592 159 L HA 0.221 4.580 4.340 0.032 0.000 0.227 159 L C 1.457 178.321 176.870 -0.011 0.000 1.127 159 L CA 0.392 55.224 54.840 -0.014 0.000 0.884 159 L CB -0.108 41.939 42.059 -0.020 0.000 1.065 159 L HN 0.530 nan 8.230 nan 0.000 0.457 160 G N 1.137 109.933 108.800 -0.007 0.000 2.295 160 G HA2 -0.274 3.705 3.960 0.032 0.000 0.287 160 G HA3 -0.274 3.705 3.960 0.032 0.000 0.287 160 G C 0.426 175.321 174.900 -0.009 0.000 1.055 160 G CA 0.155 45.251 45.100 -0.006 0.000 0.922 160 G HN 0.273 nan 8.290 nan 0.000 0.503 161 K N -0.377 120.016 120.400 -0.012 0.000 3.045 161 K HA 0.205 4.544 4.320 0.032 0.000 0.211 161 K C 1.323 177.913 176.600 -0.017 0.000 1.141 161 K CA -0.240 56.037 56.287 -0.016 0.000 1.036 161 K CB 0.529 33.016 32.500 -0.023 0.000 0.851 161 K HN 0.591 nan 8.250 nan 0.000 0.462 162 E N 0.740 120.934 120.200 -0.010 0.000 2.077 162 E HA -0.228 4.141 4.350 0.032 0.000 0.193 162 E C 1.691 178.286 176.600 -0.009 0.000 0.989 162 E CA 1.373 57.768 56.400 -0.008 0.000 0.800 162 E CB 0.207 29.905 29.700 -0.002 0.000 0.746 162 E HN 0.059 nan 8.360 nan 0.000 0.452 163 K N 1.520 121.916 120.400 -0.007 0.000 2.057 163 K HA -0.179 4.160 4.320 0.032 0.000 0.206 163 K C 1.728 178.320 176.600 -0.012 0.000 1.050 163 K CA 1.490 57.774 56.287 -0.006 0.000 0.935 163 K CB 0.004 32.503 32.500 -0.003 0.000 0.715 163 K HN -0.058 nan 8.250 nan 0.000 0.439 164 E N 0.155 120.342 120.200 -0.021 0.000 2.077 164 E HA -0.107 4.262 4.350 0.032 0.000 0.193 164 E C 1.917 178.483 176.600 -0.058 0.000 0.989 164 E CA 1.563 57.942 56.400 -0.036 0.000 0.800 164 E CB -0.433 29.243 29.700 -0.040 0.000 0.746 164 E HN 0.434 nan 8.360 nan 0.000 0.452 165 A N 0.805 123.594 122.820 -0.052 0.000 1.902 165 A HA -0.264 4.075 4.320 0.032 0.000 0.217 165 A C 2.149 179.711 177.584 -0.037 0.000 1.181 165 A CA 1.722 53.722 52.037 -0.061 0.000 0.623 165 A CB -0.517 18.462 19.000 -0.036 0.000 0.818 165 A HN 0.252 nan 8.150 nan 0.000 0.443 166 E N -0.310 119.882 120.200 -0.013 0.000 2.085 166 E HA -0.228 4.141 4.350 0.032 0.000 0.194 166 E C 1.332 177.945 176.600 0.021 0.000 0.994 166 E CA 1.379 57.784 56.400 0.009 0.000 0.801 166 E CB -0.104 29.603 29.700 0.011 0.000 0.743 166 E HN 0.563 nan 8.360 nan 0.000 0.453 167 D N 0.429 120.833 120.400 0.007 0.000 2.117 167 D HA -0.153 4.506 4.640 0.032 0.000 0.197 167 D C 2.147 178.467 176.300 0.033 0.000 0.987 167 D CA 0.669 54.682 54.000 0.021 0.000 0.829 167 D CB -0.267 40.538 40.800 0.008 0.000 0.961 167 D HN 0.238 nan 8.370 nan 0.000 0.460 168 L N 0.379 121.576 121.223 -0.043 0.000 2.012 168 L HA -0.173 4.186 4.340 0.032 0.000 0.210 168 L C 2.607 179.581 176.870 0.173 0.000 1.073 168 L CA 0.923 55.688 54.840 -0.125 0.000 0.748 168 L CB -0.432 41.272 42.059 -0.591 0.000 0.891 168 L HN 0.060 nan 8.230 nan 0.000 0.431 169 L N -0.439 120.873 121.223 0.149 0.000 2.093 169 L HA -0.201 4.158 4.340 0.032 0.000 0.208 169 L C 2.642 179.670 176.870 0.263 0.000 1.085 169 L CA 0.932 55.928 54.840 0.261 0.000 0.755 169 L CB -0.450 41.691 42.059 0.137 0.000 0.904 169 L HN 0.209 nan 8.230 nan 0.000 0.435 170 K N 1.176 121.676 120.400 0.167 0.000 2.032 170 K HA -0.245 4.094 4.320 0.032 0.000 0.209 170 K C 2.099 178.794 176.600 0.160 0.000 1.048 170 K CA 1.656 58.025 56.287 0.136 0.000 0.927 170 K CB -0.122 32.431 32.500 0.087 0.000 0.712 170 K HN 0.013 nan 8.250 nan 0.000 0.441 171 K N -1.011 119.506 120.400 0.196 0.000 2.063 171 K HA -0.224 4.115 4.320 0.032 0.000 0.208 171 K C 2.185 178.927 176.600 0.237 0.000 1.048 171 K CA 1.688 58.099 56.287 0.206 0.000 0.928 171 K CB -0.415 32.234 32.500 0.248 0.000 0.713 171 K HN 0.301 nan 8.250 nan 0.000 0.442 172 Y N 1.622 122.060 120.300 0.230 0.000 2.163 172 Y HA -0.219 4.350 4.550 0.032 0.000 0.288 172 Y C 1.635 177.613 175.900 0.131 0.000 1.136 172 Y CA 1.980 60.188 58.100 0.180 0.000 1.147 172 Y CB -0.216 38.425 38.460 0.301 0.000 0.987 172 Y HN 0.176 nan 8.280 nan 0.000 0.509 173 D N 0.308 120.775 120.400 0.111 0.000 2.123 173 D HA -0.184 4.475 4.640 0.032 0.000 0.196 173 D C 1.721 177.994 176.300 -0.045 0.000 0.992 173 D CA 1.663 55.662 54.000 -0.001 0.000 0.833 173 D CB -0.399 40.460 40.800 0.099 0.000 0.954 173 D HN 0.448 nan 8.370 nan 0.000 0.455 174 D N 0.318 120.723 120.400 0.009 0.000 2.123 174 D HA -0.141 4.518 4.640 0.032 0.000 0.196 174 D C 1.918 178.211 176.300 -0.012 0.000 0.992 174 D CA 0.850 54.855 54.000 0.009 0.000 0.833 174 D CB -0.142 40.679 40.800 0.035 0.000 0.954 174 D HN 0.222 nan 8.370 nan 0.000 0.455 175 K N 0.488 120.862 120.400 -0.043 0.000 2.097 175 K HA -0.079 4.260 4.320 0.032 0.000 0.205 175 K C 2.028 178.598 176.600 -0.049 0.000 1.050 175 K CA 0.538 56.806 56.287 -0.031 0.000 0.938 175 K CB 0.067 32.538 32.500 -0.049 0.000 0.718 175 K HN -0.088 nan 8.250 nan 0.000 0.442 176 V N 1.172 120.953 119.914 -0.221 0.000 2.261 176 V HA -0.268 3.871 4.120 0.032 0.000 0.246 176 V C 2.369 178.462 176.094 -0.001 0.000 1.047 176 V CA 2.055 64.247 62.300 -0.180 0.000 1.015 176 V CB -0.704 30.915 31.823 -0.341 0.000 0.642 176 V HN 0.484 nan 8.190 nan 0.000 0.446 177 A N -0.004 122.806 122.820 -0.015 0.000 1.883 177 A HA -0.197 4.142 4.320 0.032 0.000 0.217 177 A C 2.422 180.019 177.584 0.022 0.000 1.186 177 A CA 2.404 54.449 52.037 0.014 0.000 0.624 177 A CB -0.902 18.102 19.000 0.007 0.000 0.822 177 A HN 0.606 nan 8.150 nan 0.000 0.444 178 A N -1.454 121.390 122.820 0.040 0.000 1.933 178 A HA -0.052 4.287 4.320 0.032 0.000 0.218 178 A C 2.066 179.698 177.584 0.080 0.000 1.175 178 A CA 1.601 53.671 52.037 0.055 0.000 0.628 178 A CB -0.705 18.343 19.000 0.079 0.000 0.814 178 A HN 0.699 nan 8.150 nan 0.000 0.444 179 F N 0.682 120.626 119.950 -0.010 0.000 2.134 179 F HA -0.207 4.339 4.527 0.033 0.000 0.299 179 F C 2.532 178.183 175.800 -0.248 0.000 1.097 179 F CA 2.204 60.130 58.000 -0.122 0.000 1.264 179 F CB -0.302 38.589 39.000 -0.182 0.000 1.001 179 F HN 0.301 nan 8.300 nan 0.000 0.479 180 Q N 0.297 120.065 119.800 -0.054 0.000 2.096 180 Q HA -0.235 4.124 4.340 0.032 0.000 0.204 180 Q C 2.201 177.972 176.000 -0.381 0.000 0.982 180 Q CA 1.930 57.619 55.803 -0.190 0.000 0.850 180 Q CB -0.250 28.509 28.738 0.035 0.000 0.901 180 Q HN 0.476 nan 8.270 nan 0.000 0.422 181 K N 0.520 120.779 120.400 -0.235 0.000 2.026 181 K HA -0.161 4.178 4.320 0.032 0.000 0.208 181 K C 1.661 178.073 176.600 -0.314 0.000 1.048 181 K CA 1.460 57.615 56.287 -0.219 0.000 0.929 181 K CB -0.055 32.376 32.500 -0.115 0.000 0.713 181 K HN 0.195 nan 8.250 nan 0.000 0.439 182 D N 0.583 120.774 120.400 -0.349 0.000 2.178 182 D HA -0.098 4.560 4.640 0.032 0.000 0.202 182 D C 1.821 177.767 176.300 -0.591 0.000 0.974 182 D CA 1.093 54.877 54.000 -0.360 0.000 0.841 182 D CB -0.131 40.563 40.800 -0.177 0.000 0.953 182 D HN 0.208 nan 8.370 nan 0.000 0.478 183 A N 0.979 123.218 122.820 -0.968 0.000 1.873 183 A HA -0.174 4.165 4.320 0.032 0.000 0.215 183 A C 2.107 179.138 177.584 -0.921 0.000 1.186 183 A CA 1.665 53.004 52.037 -1.164 0.000 0.616 183 A CB -0.337 17.445 19.000 -2.030 0.000 0.823 183 A HN 0.050 nan 8.150 nan 0.000 0.442 184 K N 0.451 120.277 120.400 -0.957 0.000 2.063 184 K HA -0.043 4.296 4.320 0.032 0.000 0.208 184 K C 1.971 178.422 176.600 -0.248 0.000 1.048 184 K CA 1.795 57.786 56.287 -0.493 0.000 0.928 184 K CB -0.701 31.603 32.500 -0.326 0.000 0.713 184 K HN 0.333 nan 8.250 nan 0.000 0.442 185 A N 0.767 123.421 122.820 -0.276 0.000 1.933 185 A HA -0.202 4.137 4.320 0.032 0.000 0.218 185 A C 2.177 179.637 177.584 -0.206 0.000 1.175 185 A CA 1.997 53.918 52.037 -0.194 0.000 0.628 185 A CB -0.526 18.366 19.000 -0.180 0.000 0.814 185 A HN 0.420 nan 8.150 nan 0.000 0.444 186 K N -1.970 118.238 120.400 -0.319 0.000 2.044 186 K HA -0.094 4.244 4.320 0.032 0.000 0.204 186 K C 1.596 177.984 176.600 -0.353 0.000 1.049 186 K CA 1.395 57.435 56.287 -0.412 0.000 0.945 186 K CB -0.215 31.875 32.500 -0.684 0.000 0.724 186 K HN 0.499 nan 8.250 nan 0.000 0.440 187 Y N 1.045 121.298 120.300 -0.078 0.000 2.510 187 Y HA 0.091 4.660 4.550 0.032 0.000 0.273 187 Y C 0.923 176.864 175.900 0.069 0.000 1.119 187 Y CA 0.193 58.321 58.100 0.045 0.000 1.286 187 Y CB 0.252 38.822 38.460 0.182 0.000 1.061 187 Y HN 0.068 nan 8.280 nan 0.000 0.542 188 K N -0.377 120.114 120.400 0.152 0.000 1.699 188 K HA -0.361 3.978 4.320 0.032 0.000 0.127 188 K C 0.649 177.345 176.600 0.160 0.000 1.157 188 K CA 1.746 58.098 56.287 0.109 0.000 0.341 188 K CB -1.361 31.173 32.500 0.057 0.000 0.645 188 K HN 0.102 nan 8.250 nan 0.000 0.848 189 D N 0.449 120.918 120.400 0.115 0.000 2.263 189 D HA -0.018 4.641 4.640 0.032 0.000 0.208 189 D C 1.574 177.940 176.300 0.110 0.000 0.971 189 D CA 1.415 55.474 54.000 0.097 0.000 0.867 189 D CB -0.214 40.624 40.800 0.063 0.000 0.929 189 D HN 0.508 nan 8.370 nan 0.000 0.492 190 A N -0.351 122.563 122.820 0.157 0.000 2.169 190 A HA -0.056 4.282 4.320 0.032 0.000 0.212 190 A C 0.808 178.473 177.584 0.135 0.000 1.153 190 A CA -0.237 51.881 52.037 0.134 0.000 0.756 190 A CB -0.393 18.705 19.000 0.163 0.000 0.813 190 A HN 0.289 nan 8.150 nan 0.000 0.471 191 W N 2.678 123.986 121.300 0.013 0.000 2.238 191 W HA 0.323 5.001 4.660 0.031 0.000 0.321 191 W C -2.536 173.955 176.519 -0.046 0.000 1.293 191 W CA -1.795 55.523 57.345 -0.045 0.000 1.204 191 W CB 0.935 30.387 29.460 -0.014 0.000 1.167 191 W HN 0.106 nan 8.180 nan 0.000 0.553 192 P HA 0.244 nan 4.420 nan 0.000 0.284 192 P C -0.611 176.193 177.300 -0.826 0.000 1.253 192 P CA -0.223 61.932 63.100 -1.574 0.000 0.800 192 P CB 1.690 32.631 31.700 -1.265 0.000 0.961 193 L N 2.222 122.927 121.223 -0.863 0.000 2.417 193 L HA 0.270 4.629 4.340 0.032 0.000 0.268 193 L C 1.138 177.936 176.870 -0.120 0.000 1.158 193 L CA -0.443 54.221 54.840 -0.293 0.000 0.819 193 L CB 0.172 42.194 42.059 -0.062 0.000 1.112 193 L HN 0.288 nan 8.230 nan 0.000 0.458 194 K N 1.694 122.076 120.400 -0.030 0.000 2.249 194 K HA 0.618 4.957 4.320 0.032 0.000 0.280 194 K C -0.501 176.167 176.600 0.113 0.000 1.033 194 K CA -0.360 55.947 56.287 0.034 0.000 0.946 194 K CB 1.476 33.968 32.500 -0.013 0.000 1.005 194 K HN 0.682 nan 8.250 nan 0.000 0.469 195 A N 1.419 124.317 122.820 0.130 0.000 2.413 195 A HA 0.670 5.009 4.320 0.032 0.000 0.307 195 A C -0.896 176.740 177.584 0.087 0.000 1.087 195 A CA -0.697 51.410 52.037 0.117 0.000 0.750 195 A CB 1.491 20.509 19.000 0.029 0.000 1.296 195 A HN 0.680 nan 8.150 nan 0.000 0.423 196 S N -0.243 115.515 115.700 0.097 0.000 2.569 196 S HA 0.731 5.220 4.470 0.032 0.000 0.280 196 S C -1.193 173.505 174.600 0.164 0.000 1.111 196 S CA -0.655 57.598 58.200 0.089 0.000 0.887 196 S CB 1.520 64.735 63.200 0.025 0.000 1.095 196 S HN 1.034 nan 8.310 nan 0.000 0.476 197 V N 2.312 122.312 119.914 0.142 0.000 2.350 197 V HA 0.488 4.627 4.120 0.032 0.000 0.285 197 V C -0.668 175.463 176.094 0.060 0.000 1.014 197 V CA -0.574 61.812 62.300 0.142 0.000 0.831 197 V CB 1.181 33.108 31.823 0.174 0.000 1.000 197 V HN 0.816 nan 8.190 nan 0.000 0.433 198 V N 5.276 125.164 119.914 -0.043 0.000 2.398 198 V HA 0.435 4.573 4.120 0.032 0.000 0.286 198 V C 0.130 175.992 176.094 -0.386 0.000 1.026 198 V CA -0.564 61.617 62.300 -0.198 0.000 0.868 198 V CB 1.741 33.446 31.823 -0.196 0.000 0.982 198 V HN 0.924 nan 8.190 nan 0.000 0.443 199 N N 4.213 122.677 118.700 -0.393 0.000 2.479 199 N HA 0.410 5.169 4.740 0.032 0.000 0.261 199 N C -1.447 173.739 175.510 -0.541 0.000 0.979 199 N CA -0.509 52.317 53.050 -0.374 0.000 0.930 199 N CB 0.938 39.371 38.487 -0.090 0.000 1.172 199 N HN 0.381 nan 8.380 nan 0.000 0.499 200 F N 2.826 122.621 119.950 -0.259 0.000 2.438 200 F HA 0.414 4.958 4.527 0.029 0.000 0.356 200 F C 1.282 176.886 175.800 -0.327 0.000 1.099 200 F CA -0.374 57.406 58.000 -0.366 0.000 1.185 200 F CB 0.798 39.598 39.000 -0.334 0.000 1.115 200 F HN 0.265 nan 8.300 nan 0.000 0.526 201 R N 1.311 121.666 120.500 -0.243 0.000 2.944 201 R HA 0.685 5.044 4.340 0.032 0.000 0.233 201 R C 0.933 177.138 176.300 -0.159 0.000 1.346 201 R CA -0.541 55.404 56.100 -0.258 0.000 1.082 201 R CB 0.734 30.720 30.300 -0.523 0.000 1.434 201 R HN 0.630 nan 8.270 nan 0.000 0.510 202 A N 0.703 123.470 122.820 -0.087 0.000 1.969 202 A HA -0.153 4.186 4.320 0.032 0.000 0.218 202 A C 0.673 178.265 177.584 0.013 0.000 1.169 202 A CA 2.064 54.087 52.037 -0.024 0.000 0.635 202 A CB -0.265 18.739 19.000 0.008 0.000 0.810 202 A HN 0.762 nan 8.150 nan 0.000 0.445 203 D N -2.934 117.499 120.400 0.056 0.000 2.562 203 D HA 0.126 4.785 4.640 0.032 0.000 0.246 203 D C 0.188 176.628 176.300 0.232 0.000 1.347 203 D CA 0.327 54.409 54.000 0.137 0.000 0.800 203 D CB -0.434 40.452 40.800 0.143 0.000 1.111 203 D HN 0.641 nan 8.370 nan 0.000 0.508 204 H N -2.342 116.719 119.070 -0.016 0.000 2.887 204 H HA 0.570 5.143 4.556 0.028 0.000 0.290 204 H C -1.653 173.512 175.328 -0.271 0.000 1.429 204 H CA -0.570 55.444 56.048 -0.056 0.000 1.137 204 H CB 0.632 30.388 29.762 -0.011 0.000 1.824 204 H HN -0.162 nan 8.280 nan 0.000 0.520 205 T N 1.337 115.615 114.554 -0.460 0.000 2.876 205 T HA 0.605 4.974 4.350 0.032 0.000 0.289 205 T C -0.141 174.371 174.700 -0.313 0.000 1.014 205 T CA -0.794 60.904 62.100 -0.671 0.000 0.986 205 T CB 1.971 70.062 68.868 -1.295 0.000 1.021 205 T HN 0.411 nan 8.240 nan 0.000 0.458 206 R N 1.297 121.628 120.500 -0.281 0.000 2.778 206 R HA 0.703 5.062 4.340 0.032 0.000 0.277 206 R C -0.805 175.433 176.300 -0.104 0.000 0.977 206 R CA -0.881 55.144 56.100 -0.126 0.000 0.950 206 R CB 1.818 32.070 30.300 -0.081 0.000 1.165 206 R HN 0.502 nan 8.270 nan 0.000 0.474 207 I N 2.171 122.684 120.570 -0.097 0.000 2.362 207 I HA 0.222 4.411 4.170 0.032 0.000 0.289 207 I C -0.818 175.239 176.117 -0.100 0.000 0.994 207 I CA -0.698 60.582 61.300 -0.034 0.000 1.158 207 I CB 1.203 39.192 38.000 -0.018 0.000 1.315 207 I HN 0.468 nan 8.210 nan 0.000 0.451 208 Y N 5.427 125.680 120.300 -0.078 0.000 2.636 208 Y HA 0.285 4.852 4.550 0.029 0.000 0.334 208 Y C 1.280 177.134 175.900 -0.077 0.000 1.286 208 Y CA -0.297 57.747 58.100 -0.093 0.000 1.688 208 Y CB 0.628 39.034 38.460 -0.089 0.000 1.662 208 Y HN 0.720 nan 8.280 nan 0.000 0.465 209 A N 1.792 124.591 122.820 -0.034 0.000 1.855 209 A HA 0.082 4.421 4.320 0.032 0.000 0.215 209 A C 1.923 179.494 177.584 -0.021 0.000 1.191 209 A CA 1.605 53.632 52.037 -0.016 0.000 0.613 209 A CB -0.784 18.198 19.000 -0.030 0.000 0.829 209 A HN 0.720 nan 8.150 nan 0.000 0.442 210 G N -2.388 106.372 108.800 -0.067 0.000 3.227 210 G HA2 0.520 4.499 3.960 0.032 0.000 0.171 210 G HA3 0.520 4.499 3.960 0.032 0.000 0.171 210 G C 0.888 175.649 174.900 -0.232 0.000 1.463 210 G CA 0.083 45.128 45.100 -0.092 0.000 1.016 210 G HN 1.689 nan 8.290 nan 0.000 0.594 211 G N -1.400 107.030 108.800 -0.617 0.000 2.697 211 G HA2 -0.260 3.719 3.960 0.032 0.000 0.240 211 G HA3 -0.260 3.719 3.960 0.032 0.000 0.240 211 G C 0.613 175.133 174.900 -0.633 0.000 1.346 211 G CA 0.801 45.131 45.100 -1.284 0.000 0.887 211 G HN 1.184 nan 8.290 nan 0.000 0.569 212 Y N 0.842 120.900 120.300 -0.403 0.000 2.070 212 Y HA 0.050 4.620 4.550 0.033 0.000 0.280 212 Y C 3.130 178.998 175.900 -0.053 0.000 1.148 212 Y CA 3.823 61.908 58.100 -0.025 0.000 1.125 212 Y CB -0.814 37.660 38.460 0.023 0.000 0.975 212 Y HN 0.908 nan 8.280 nan 0.000 0.492 213 A N -0.381 122.407 122.820 -0.053 0.000 1.930 213 A HA 0.038 4.377 4.320 0.032 0.000 0.215 213 A C 2.439 179.937 177.584 -0.144 0.000 1.176 213 A CA 1.268 53.197 52.037 -0.179 0.000 0.632 213 A CB -1.584 17.433 19.000 0.028 0.000 0.819 213 A HN 0.593 nan 8.150 nan 0.000 0.445 214 G N -0.156 108.617 108.800 -0.045 0.000 2.440 214 G HA2 -0.226 3.753 3.960 0.032 0.000 0.218 214 G HA3 -0.226 3.753 3.960 0.032 0.000 0.218 214 G C 1.413 176.290 174.900 -0.038 0.000 1.154 214 G CA 1.004 46.089 45.100 -0.027 0.000 0.767 214 G HN 0.645 nan 8.290 nan 0.000 0.552 215 E N -0.032 120.135 120.200 -0.055 0.000 2.106 215 E HA -0.041 4.328 4.350 0.032 0.000 0.192 215 E C 2.528 179.126 176.600 -0.004 0.000 0.984 215 E CA 0.484 56.882 56.400 -0.004 0.000 0.806 215 E CB -0.108 29.623 29.700 0.051 0.000 0.750 215 E HN 0.489 nan 8.360 nan 0.000 0.458 216 I N 1.213 121.729 120.570 -0.090 0.000 2.179 216 I HA -0.286 3.903 4.170 0.032 0.000 0.242 216 I C 2.385 178.475 176.117 -0.045 0.000 1.088 216 I CA 0.991 62.254 61.300 -0.062 0.000 1.357 216 I CB -0.213 37.629 38.000 -0.264 0.000 1.051 216 I HN 0.100 nan 8.210 nan 0.000 0.409 217 L N 0.304 121.472 121.223 -0.092 0.000 2.042 217 L HA -0.267 4.091 4.340 0.032 0.000 0.210 217 L C 2.447 179.439 176.870 0.202 0.000 1.076 217 L CA 1.456 56.316 54.840 0.034 0.000 0.749 217 L CB -0.933 41.057 42.059 -0.115 0.000 0.893 217 L HN 0.440 nan 8.230 nan 0.000 0.432 218 N N 0.242 119.007 118.700 0.109 0.000 2.104 218 N HA -0.222 4.537 4.740 0.032 0.000 0.190 218 N C 1.364 176.944 175.510 0.116 0.000 1.024 218 N CA 1.740 54.855 53.050 0.110 0.000 0.853 218 N CB 0.007 38.534 38.487 0.067 0.000 1.008 218 N HN 0.301 nan 8.380 nan 0.000 0.424 219 D N 0.939 121.406 120.400 0.112 0.000 2.149 219 D HA -0.110 4.549 4.640 0.032 0.000 0.198 219 D C 1.860 178.229 176.300 0.115 0.000 0.990 219 D CA 0.630 54.702 54.000 0.120 0.000 0.839 219 D CB -0.259 40.650 40.800 0.181 0.000 0.948 219 D HN 0.353 nan 8.370 nan 0.000 0.460 220 L N -0.757 120.547 121.223 0.135 0.000 2.551 220 L HA 0.099 4.458 4.340 0.032 0.000 0.228 220 L C 1.605 178.666 176.870 0.318 0.000 1.153 220 L CA 0.597 55.548 54.840 0.184 0.000 0.851 220 L CB -0.149 41.949 42.059 0.064 0.000 0.959 220 L HN 0.173 nan 8.230 nan 0.000 0.451 221 G N -0.901 108.033 108.800 0.223 0.000 2.176 221 G HA2 -0.276 3.703 3.960 0.032 0.000 0.232 221 G HA3 -0.276 3.703 3.960 0.032 0.000 0.232 221 G C 0.164 174.963 174.900 -0.169 0.000 0.986 221 G CA -0.561 44.614 45.100 0.125 0.000 0.643 221 G HN 0.138 nan 8.290 nan 0.000 0.522 222 F N 1.386 121.332 119.950 -0.007 0.000 2.506 222 F HA 0.552 5.099 4.527 0.033 0.000 0.351 222 F C 1.159 176.872 175.800 -0.145 0.000 1.136 222 F CA 0.183 58.090 58.000 -0.156 0.000 1.298 222 F CB 0.735 39.748 39.000 0.021 0.000 1.145 222 F HN -0.144 nan 8.300 nan 0.000 0.593 223 K N 2.091 122.494 120.400 0.006 0.000 2.303 223 K HA 0.631 4.970 4.320 0.032 0.000 0.233 223 K C -0.535 176.078 176.600 0.022 0.000 1.046 223 K CA -0.977 55.298 56.287 -0.018 0.000 0.895 223 K CB 1.667 34.107 32.500 -0.099 0.000 1.220 223 K HN 0.571 nan 8.250 nan 0.000 0.470 224 R N 0.664 121.166 120.500 0.003 0.000 2.803 224 R HA 0.248 4.607 4.340 0.032 0.000 0.276 224 R C -0.240 176.055 176.300 -0.009 0.000 0.978 224 R CA -1.049 55.056 56.100 0.007 0.000 0.939 224 R CB 1.133 31.439 30.300 0.011 0.000 1.179 224 R HN 0.756 nan 8.270 nan 0.000 0.472 225 N N 0.575 119.269 118.700 -0.010 0.000 2.374 225 N HA -0.104 4.655 4.740 0.032 0.000 0.241 225 N C 0.665 176.168 175.510 -0.012 0.000 1.262 225 N CA -0.102 52.938 53.050 -0.016 0.000 0.880 225 N CB 0.824 39.301 38.487 -0.018 0.000 1.105 225 N HN 0.635 nan 8.380 nan 0.000 0.438 226 K N 0.272 120.664 120.400 -0.014 0.000 2.063 226 K HA -0.273 4.066 4.320 0.032 0.000 0.208 226 K C 0.855 177.451 176.600 -0.006 0.000 1.048 226 K CA 1.780 58.060 56.287 -0.011 0.000 0.928 226 K CB -0.192 32.301 32.500 -0.012 0.000 0.713 226 K HN 0.692 nan 8.250 nan 0.000 0.442 227 D N 0.405 120.802 120.400 -0.005 0.000 2.117 227 D HA -0.142 4.517 4.640 0.032 0.000 0.198 227 D C 1.871 178.172 176.300 0.001 0.000 0.982 227 D CA 0.586 54.586 54.000 -0.000 0.000 0.828 227 D CB -0.021 40.780 40.800 0.002 0.000 0.967 227 D HN 0.183 nan 8.370 nan 0.000 0.464 228 L N 0.617 121.841 121.223 0.001 0.000 2.083 228 L HA -0.132 4.227 4.340 0.032 0.000 0.209 228 L C 2.179 179.049 176.870 0.001 0.000 1.083 228 L CA 1.651 56.492 54.840 0.002 0.000 0.752 228 L CB -0.760 41.301 42.059 0.004 0.000 0.899 228 L HN -0.033 nan 8.230 nan 0.000 0.433 229 Q N 0.065 119.865 119.800 -0.000 0.000 2.119 229 Q HA -0.251 4.108 4.340 0.032 0.000 0.201 229 Q C 2.289 178.289 176.000 0.000 0.000 0.972 229 Q CA 1.998 57.801 55.803 0.000 0.000 0.847 229 Q CB -0.279 28.457 28.738 -0.003 0.000 0.903 229 Q HN 0.539 nan 8.270 nan 0.000 0.433 230 K N -0.749 119.651 120.400 -0.001 0.000 2.103 230 K HA -0.204 4.135 4.320 0.032 0.000 0.207 230 K C 1.940 178.540 176.600 0.001 0.000 1.048 230 K CA 1.414 57.702 56.287 0.000 0.000 0.930 230 K CB 0.059 32.559 32.500 -0.000 0.000 0.716 230 K HN 0.196 nan 8.250 nan 0.000 0.444 231 Q N 0.320 120.120 119.800 0.000 0.000 2.050 231 Q HA -0.134 4.224 4.340 0.032 0.000 0.202 231 Q C 2.280 178.279 176.000 -0.002 0.000 0.980 231 Q CA 1.388 57.190 55.803 -0.002 0.000 0.840 231 Q CB -0.469 28.266 28.738 -0.005 0.000 0.898 231 Q HN 0.216 nan 8.270 nan 0.000 0.424 232 V N 2.035 121.949 119.914 -0.001 0.000 2.343 232 V HA -0.227 3.912 4.120 0.032 0.000 0.247 232 V C 1.673 177.772 176.094 0.009 0.000 1.051 232 V CA 2.003 64.305 62.300 0.004 0.000 1.036 232 V CB -0.577 31.250 31.823 0.006 0.000 0.654 232 V HN 0.248 nan 8.190 nan 0.000 0.451 233 D N 0.305 120.709 120.400 0.006 0.000 2.218 233 D HA -0.108 4.551 4.640 0.032 0.000 0.204 233 D C 1.614 177.918 176.300 0.006 0.000 0.976 233 D CA 0.872 54.876 54.000 0.007 0.000 0.853 233 D CB -0.374 40.428 40.800 0.004 0.000 0.939 233 D HN 0.396 nan 8.370 nan 0.000 0.481 234 N N -0.262 118.441 118.700 0.005 0.000 2.383 234 N HA 0.108 4.867 4.740 0.032 0.000 0.192 234 N C 1.224 176.738 175.510 0.006 0.000 1.141 234 N CA 0.711 53.763 53.050 0.004 0.000 0.851 234 N CB 0.831 39.319 38.487 0.002 0.000 0.976 234 N HN 0.228 nan 8.380 nan 0.000 0.465 235 G N 0.278 109.085 108.800 0.010 0.000 2.157 235 G HA2 -0.277 3.702 3.960 0.032 0.000 0.248 235 G HA3 -0.277 3.702 3.960 0.032 0.000 0.248 235 G C 0.009 174.920 174.900 0.018 0.000 0.979 235 G CA -0.215 44.895 45.100 0.017 0.000 0.650 235 G HN 0.302 nan 8.290 nan 0.000 0.529 236 K N 0.325 120.729 120.400 0.007 0.000 2.218 236 K HA 0.424 4.763 4.320 0.032 0.000 0.276 236 K C 0.199 176.795 176.600 -0.008 0.000 1.022 236 K CA -0.200 56.084 56.287 -0.004 0.000 0.946 236 K CB 0.940 33.430 32.500 -0.018 0.000 1.000 236 K HN 0.096 nan 8.250 nan 0.000 0.468 237 D N 1.306 121.693 120.400 -0.022 0.000 2.856 237 D HA 0.142 4.801 4.640 0.032 0.000 0.283 237 D C 0.286 176.475 176.300 -0.184 0.000 1.051 237 D CA 0.671 54.636 54.000 -0.058 0.000 0.965 237 D CB 0.639 41.452 40.800 0.021 0.000 1.201 237 D HN 0.341 nan 8.370 nan 0.000 0.474 238 I N 1.944 122.379 120.570 -0.224 0.000 2.410 238 I HA 0.292 4.481 4.170 0.032 0.000 0.286 238 I C -0.620 175.341 176.117 -0.260 0.000 1.009 238 I CA -0.499 60.550 61.300 -0.419 0.000 1.111 238 I CB 2.392 40.039 38.000 -0.587 0.000 1.262 238 I HN -0.263 nan 8.210 nan 0.000 0.443 239 I N 6.282 126.719 120.570 -0.222 0.000 2.315 239 I HA 0.247 4.436 4.170 0.032 0.000 0.291 239 I C 0.020 176.089 176.117 -0.079 0.000 1.006 239 I CA -0.415 60.819 61.300 -0.109 0.000 1.265 239 I CB 0.858 38.822 38.000 -0.061 0.000 1.387 239 I HN 0.479 nan 8.210 nan 0.000 0.475 240 Q N 6.844 126.622 119.800 -0.037 0.000 2.256 240 Q HA 0.566 4.924 4.340 0.032 0.000 0.254 240 Q C -1.043 174.998 176.000 0.069 0.000 0.916 240 Q CA -0.461 55.363 55.803 0.034 0.000 0.932 240 Q CB 2.105 30.811 28.738 -0.053 0.000 1.207 240 Q HN 0.553 nan 8.270 nan 0.000 0.426 241 L N 1.467 122.772 121.223 0.137 0.000 2.346 241 L HA 0.399 4.757 4.340 0.032 0.000 0.276 241 L C 0.957 178.024 176.870 0.328 0.000 1.006 241 L CA -0.376 54.594 54.840 0.217 0.000 0.817 241 L CB 1.915 44.147 42.059 0.288 0.000 1.272 241 L HN 0.766 nan 8.230 nan 0.000 0.421 242 T N -3.403 111.344 114.554 0.322 0.000 2.985 242 T HA 0.094 4.462 4.350 0.032 0.000 0.254 242 T C 0.553 175.463 174.700 0.350 0.000 1.021 242 T CA -0.180 62.115 62.100 0.326 0.000 0.957 242 T CB 0.495 69.460 68.868 0.162 0.000 1.047 242 T HN 0.355 nan 8.240 nan 0.000 0.511 243 S N 0.134 116.003 115.700 0.282 0.000 2.502 243 S HA 0.439 4.928 4.470 0.032 0.000 0.304 243 S C 0.657 175.110 174.600 -0.245 0.000 1.097 243 S CA -0.824 57.388 58.200 0.020 0.000 1.045 243 S CB 1.561 64.768 63.200 0.012 0.000 1.019 243 S HN 0.268 nan 8.310 nan 0.000 0.481 244 K N 2.414 122.412 120.400 -0.670 0.000 2.280 244 K HA -0.073 4.266 4.320 0.032 0.000 0.202 244 K C 1.363 177.787 176.600 -0.293 0.000 1.047 244 K CA 1.123 56.906 56.287 -0.840 0.000 0.942 244 K CB 0.021 32.043 32.500 -0.798 0.000 0.739 244 K HN 0.678 nan 8.250 nan 0.000 0.457 245 E N 0.468 120.566 120.200 -0.171 0.000 2.267 245 E HA -0.122 4.247 4.350 0.032 0.000 0.197 245 E C 1.338 177.936 176.600 -0.003 0.000 0.998 245 E CA 0.867 57.228 56.400 -0.065 0.000 0.830 245 E CB 0.053 29.726 29.700 -0.044 0.000 0.751 245 E HN 0.192 nan 8.360 nan 0.000 0.491 246 S N 0.488 116.210 115.700 0.037 0.000 2.593 246 S HA 0.072 4.561 4.470 0.032 0.000 0.217 246 S C 1.759 176.454 174.600 0.158 0.000 0.966 246 S CA -0.096 58.168 58.200 0.108 0.000 0.914 246 S CB 0.032 63.327 63.200 0.158 0.000 0.776 246 S HN 0.213 nan 8.310 nan 0.000 0.523 247 I N 2.211 122.885 120.570 0.174 0.000 2.248 247 I HA -0.168 4.021 4.170 0.032 0.000 0.248 247 I C -1.029 175.172 176.117 0.140 0.000 1.107 247 I CA 1.170 62.620 61.300 0.250 0.000 1.373 247 I CB -1.196 36.975 38.000 0.286 0.000 1.055 247 I HN 0.183 nan 8.210 nan 0.000 0.418 248 P HA -0.194 nan 4.420 nan 0.000 0.220 248 P C 1.718 179.034 177.300 0.027 0.000 1.144 248 P CA 1.024 64.142 63.100 0.031 0.000 0.800 248 P CB 0.004 31.714 31.700 0.017 0.000 0.772 249 L N -1.438 119.816 121.223 0.052 0.000 2.265 249 L HA -0.080 4.279 4.340 0.032 0.000 0.215 249 L C 1.911 178.800 176.870 0.032 0.000 1.117 249 L CA 1.754 56.619 54.840 0.041 0.000 0.782 249 L CB -0.931 41.161 42.059 0.055 0.000 0.914 249 L HN -0.030 nan 8.230 nan 0.000 0.441 250 M N -1.066 118.560 119.600 0.044 0.000 2.619 250 M HA -0.032 4.467 4.480 0.032 0.000 0.251 250 M C 0.553 176.828 176.300 -0.043 0.000 1.106 250 M CA -0.085 55.226 55.300 0.018 0.000 1.086 250 M CB -0.531 32.102 32.600 0.056 0.000 1.465 250 M HN 0.208 nan 8.290 nan 0.000 0.506 251 N N 1.780 120.451 118.700 -0.048 0.000 2.412 251 N HA 0.282 5.041 4.740 0.032 0.000 0.254 251 N C -0.964 174.502 175.510 -0.073 0.000 1.232 251 N CA 0.495 53.495 53.050 -0.083 0.000 0.880 251 N CB 0.514 38.962 38.487 -0.065 0.000 1.076 251 N HN 0.293 nan 8.380 nan 0.000 0.458 252 A N 2.346 125.107 122.820 -0.099 0.000 2.586 252 A HA 0.299 4.638 4.320 0.032 0.000 0.291 252 A C -0.063 177.469 177.584 -0.087 0.000 1.062 252 A CA -0.667 51.328 52.037 -0.071 0.000 0.666 252 A CB 0.535 19.501 19.000 -0.057 0.000 1.281 252 A HN 0.595 nan 8.150 nan 0.000 0.421 253 D N -0.254 120.120 120.400 -0.043 0.000 2.224 253 D HA 0.025 4.684 4.640 0.032 0.000 0.205 253 D C 0.263 176.545 176.300 -0.029 0.000 0.965 253 D CA 2.012 55.992 54.000 -0.032 0.000 0.852 253 D CB 0.080 40.877 40.800 -0.006 0.000 0.947 253 D HN 0.618 nan 8.370 nan 0.000 0.494 254 H N -1.221 117.765 119.070 -0.140 0.000 2.894 254 H HA 0.504 5.079 4.556 0.031 0.000 0.367 254 H C -1.242 173.826 175.328 -0.435 0.000 1.144 254 H CA -0.560 55.315 56.048 -0.289 0.000 1.180 254 H CB 1.548 31.136 29.762 -0.291 0.000 1.758 254 H HN -0.244 nan 8.280 nan 0.000 0.541 255 I N 4.719 124.888 120.570 -0.669 0.000 2.465 255 I HA 0.247 4.435 4.170 0.032 0.000 0.291 255 I C -1.066 174.726 176.117 -0.542 0.000 1.014 255 I CA -0.662 60.376 61.300 -0.437 0.000 1.093 255 I CB 1.408 39.218 38.000 -0.317 0.000 1.267 255 I HN 0.444 nan 8.210 nan 0.000 0.431 256 F N 5.593 125.498 119.950 -0.075 0.000 2.388 256 F HA 0.446 4.992 4.527 0.031 0.000 0.358 256 F C 0.038 175.676 175.800 -0.269 0.000 1.122 256 F CA -0.793 57.068 58.000 -0.232 0.000 1.056 256 F CB 1.520 40.283 39.000 -0.396 0.000 1.155 256 F HN -0.013 nan 8.300 nan 0.000 0.461 257 V N 4.849 124.692 119.914 -0.119 0.000 2.394 257 V HA 0.496 4.635 4.120 0.032 0.000 0.282 257 V C -0.384 175.586 176.094 -0.207 0.000 1.031 257 V CA -0.744 61.486 62.300 -0.117 0.000 0.881 257 V CB 1.660 33.511 31.823 0.047 0.000 0.982 257 V HN 0.472 nan 8.190 nan 0.000 0.451 258 V N 5.428 125.204 119.914 -0.231 0.000 2.409 258 V HA 0.418 4.557 4.120 0.032 0.000 0.291 258 V C -0.048 175.961 176.094 -0.141 0.000 1.020 258 V CA -1.014 61.158 62.300 -0.214 0.000 0.848 258 V CB 1.703 33.380 31.823 -0.242 0.000 0.990 258 V HN 0.780 nan 8.190 nan 0.000 0.430 259 K N 2.885 123.242 120.400 -0.073 0.000 2.264 259 K HA 0.649 4.988 4.320 0.032 0.000 0.277 259 K C -0.368 176.199 176.600 -0.054 0.000 1.067 259 K CA -0.019 56.254 56.287 -0.024 0.000 0.900 259 K CB 1.364 33.865 32.500 0.001 0.000 1.124 259 K HN 0.658 nan 8.250 nan 0.000 0.469 260 S N 2.913 118.569 115.700 -0.072 0.000 2.584 260 S HA 0.198 4.687 4.470 0.032 0.000 0.280 260 S C -2.183 172.365 174.600 -0.087 0.000 1.162 260 S CA -0.771 57.383 58.200 -0.077 0.000 0.951 260 S CB 0.996 64.128 63.200 -0.113 0.000 1.108 260 S HN 0.603 nan 8.310 nan 0.000 0.464 261 D N 4.892 125.257 120.400 -0.059 0.000 2.584 261 D HA 0.346 5.005 4.640 0.032 0.000 0.238 261 D C -2.153 174.133 176.300 -0.022 0.000 1.302 261 D CA -1.135 52.829 54.000 -0.060 0.000 0.884 261 D CB 1.637 42.406 40.800 -0.052 0.000 1.456 261 D HN 0.271 nan 8.370 nan 0.000 0.528 262 P HA 0.010 nan 4.420 nan 0.000 0.216 262 P C 0.608 177.965 177.300 0.095 0.000 1.150 262 P CA 1.049 64.186 63.100 0.062 0.000 0.837 262 P CB 0.270 32.028 31.700 0.097 0.000 0.786 263 N N -1.018 117.724 118.700 0.069 0.000 2.322 263 N HA 0.189 4.948 4.740 0.032 0.000 0.194 263 N C 0.170 175.718 175.510 0.062 0.000 1.126 263 N CA -0.470 52.635 53.050 0.093 0.000 0.845 263 N CB 0.034 38.593 38.487 0.120 0.000 0.976 263 N HN 0.067 nan 8.380 nan 0.000 0.475 264 A N 1.257 124.103 122.820 0.043 0.000 2.540 264 A HA -0.007 4.332 4.320 0.032 0.000 0.239 264 A C 1.088 178.694 177.584 0.038 0.000 1.061 264 A CA 0.203 52.261 52.037 0.035 0.000 0.758 264 A CB 0.387 19.400 19.000 0.021 0.000 0.991 264 A HN 0.245 nan 8.150 nan 0.000 0.502 265 K N 0.392 120.813 120.400 0.035 0.000 2.288 265 K HA -0.063 4.276 4.320 0.032 0.000 0.201 265 K C -0.220 176.396 176.600 0.025 0.000 1.048 265 K CA 1.048 57.354 56.287 0.032 0.000 0.956 265 K CB 0.198 32.715 32.500 0.029 0.000 0.746 265 K HN 0.753 nan 8.250 nan 0.000 0.461 266 D N -0.468 119.945 120.400 0.021 0.000 2.440 266 D HA 0.245 4.904 4.640 0.032 0.000 0.252 266 D C 0.310 176.616 176.300 0.010 0.000 1.180 266 D CA -0.311 53.698 54.000 0.015 0.000 0.894 266 D CB 1.478 42.285 40.800 0.012 0.000 1.111 266 D HN 0.022 nan 8.370 nan 0.000 0.544 267 A N 3.473 126.299 122.820 0.011 0.000 1.978 267 A HA -0.075 4.264 4.320 0.032 0.000 0.220 267 A C 2.069 179.651 177.584 -0.005 0.000 1.170 267 A CA 1.886 53.927 52.037 0.007 0.000 0.636 267 A CB -0.428 18.579 19.000 0.012 0.000 0.810 267 A HN 0.627 nan 8.150 nan 0.000 0.448 268 A N -0.349 122.467 122.820 -0.006 0.000 2.070 268 A HA -0.006 4.333 4.320 0.032 0.000 0.220 268 A C 2.047 179.617 177.584 -0.024 0.000 1.159 268 A CA 1.337 53.365 52.037 -0.015 0.000 0.656 268 A CB -0.525 18.468 19.000 -0.012 0.000 0.800 268 A HN 0.513 nan 8.150 nan 0.000 0.453 269 L N -0.880 120.333 121.223 -0.016 0.000 2.141 269 L HA -0.129 4.229 4.340 0.032 0.000 0.209 269 L C 2.438 179.285 176.870 -0.038 0.000 1.094 269 L CA 0.725 55.554 54.840 -0.019 0.000 0.763 269 L CB -0.583 41.475 42.059 -0.003 0.000 0.908 269 L HN 0.233 nan 8.230 nan 0.000 0.437 270 V N -0.023 119.867 119.914 -0.040 0.000 2.332 270 V HA -0.276 3.863 4.120 0.032 0.000 0.248 270 V C 2.600 178.638 176.094 -0.092 0.000 1.055 270 V CA 1.618 63.884 62.300 -0.056 0.000 1.038 270 V CB -0.488 31.312 31.823 -0.038 0.000 0.651 270 V HN 0.409 nan 8.190 nan 0.000 0.450 271 K N 0.116 120.466 120.400 -0.083 0.000 2.097 271 K HA -0.206 4.133 4.320 0.032 0.000 0.206 271 K C 2.157 178.671 176.600 -0.144 0.000 1.049 271 K CA 1.381 57.599 56.287 -0.115 0.000 0.933 271 K CB -0.282 32.171 32.500 -0.078 0.000 0.717 271 K HN 0.440 nan 8.250 nan 0.000 0.442 272 K N 0.784 121.124 120.400 -0.101 0.000 2.057 272 K HA -0.102 4.236 4.320 0.032 0.000 0.207 272 K C 1.995 178.531 176.600 -0.105 0.000 1.049 272 K CA 1.641 57.877 56.287 -0.086 0.000 0.931 272 K CB -0.005 32.469 32.500 -0.043 0.000 0.714 272 K HN -0.018 nan 8.250 nan 0.000 0.440 273 T N 1.049 115.534 114.554 -0.115 0.000 2.652 273 T HA -0.204 4.165 4.350 0.032 0.000 0.267 273 T C 1.637 176.095 174.700 -0.402 0.000 1.039 273 T CA 1.742 63.764 62.100 -0.130 0.000 1.153 273 T CB -0.263 68.514 68.868 -0.152 0.000 0.863 273 T HN 0.455 nan 8.240 nan 0.000 0.428 274 E N 0.607 120.387 120.200 -0.699 0.000 2.058 274 E HA -0.190 4.179 4.350 0.032 0.000 0.194 274 E C 2.423 178.561 176.600 -0.771 0.000 0.997 274 E CA 1.471 57.083 56.400 -1.314 0.000 0.801 274 E CB -0.246 28.943 29.700 -0.852 0.000 0.746 274 E HN 0.388 nan 8.360 nan 0.000 0.450 275 S N 0.041 115.492 115.700 -0.415 0.000 2.359 275 S HA -0.222 4.267 4.470 0.032 0.000 0.224 275 S C 1.799 176.267 174.600 -0.219 0.000 1.035 275 S CA 1.760 59.797 58.200 -0.272 0.000 1.018 275 S CB -0.250 62.849 63.200 -0.169 0.000 0.876 275 S HN 0.355 nan 8.310 nan 0.000 0.448 276 E N -0.682 119.435 120.200 -0.139 0.000 2.051 276 E HA -0.145 4.224 4.350 0.032 0.000 0.192 276 E C 1.844 178.394 176.600 -0.084 0.000 0.991 276 E CA 1.511 57.870 56.400 -0.068 0.000 0.799 276 E CB -0.236 29.476 29.700 0.020 0.000 0.748 276 E HN 0.664 nan 8.360 nan 0.000 0.449 277 W N 0.620 121.719 121.300 -0.335 0.000 2.381 277 W HA -0.110 4.570 4.660 0.033 0.000 0.301 277 W C 2.703 178.979 176.519 -0.405 0.000 1.205 277 W CA 1.823 59.006 57.345 -0.270 0.000 1.285 277 W CB -0.872 28.490 29.460 -0.163 0.000 1.133 277 W HN 0.130 nan 8.180 nan 0.000 0.521 278 T N -4.220 110.005 114.554 -0.548 0.000 3.085 278 T HA 0.005 4.374 4.350 0.032 0.000 0.263 278 T C 1.575 176.079 174.700 -0.326 0.000 1.127 278 T CA 1.219 62.737 62.100 -0.970 0.000 1.103 278 T CB -0.349 67.869 68.868 -1.082 0.000 0.921 278 T HN -0.090 nan 8.240 nan 0.000 0.510 279 S N 1.707 117.297 115.700 -0.183 0.000 2.558 279 S HA 0.177 4.666 4.470 0.032 0.000 0.217 279 S C 1.130 175.721 174.600 -0.014 0.000 0.975 279 S CA 0.049 58.207 58.200 -0.070 0.000 0.912 279 S CB -0.162 62.987 63.200 -0.086 0.000 0.776 279 S HN 0.840 nan 8.310 nan 0.000 0.526 280 S N 1.837 117.538 115.700 0.003 0.000 2.592 280 S HA 0.225 4.713 4.470 0.032 0.000 0.271 280 S C 1.025 175.672 174.600 0.078 0.000 1.326 280 S CA -0.712 57.494 58.200 0.010 0.000 1.024 280 S CB 0.998 64.174 63.200 -0.040 0.000 0.921 280 S HN 0.434 nan 8.310 nan 0.000 0.527 281 K N 1.120 121.540 120.400 0.034 0.000 2.147 281 K HA -0.142 4.197 4.320 0.032 0.000 0.205 281 K C 1.355 177.991 176.600 0.059 0.000 1.049 281 K CA 1.707 58.018 56.287 0.041 0.000 0.936 281 K CB -0.362 32.145 32.500 0.010 0.000 0.722 281 K HN 0.617 nan 8.250 nan 0.000 0.446 282 E N 0.549 120.786 120.200 0.061 0.000 2.077 282 E HA -0.156 4.213 4.350 0.032 0.000 0.193 282 E C 1.609 178.292 176.600 0.138 0.000 0.989 282 E CA 1.434 57.878 56.400 0.073 0.000 0.800 282 E CB -0.370 29.363 29.700 0.055 0.000 0.746 282 E HN 0.485 nan 8.360 nan 0.000 0.452 283 W N 1.758 123.070 121.300 0.020 0.000 2.358 283 W HA -0.170 4.509 4.660 0.033 0.000 0.303 283 W C 1.136 177.668 176.519 0.022 0.000 1.208 283 W CA 1.312 58.689 57.345 0.053 0.000 1.274 283 W CB -0.034 29.480 29.460 0.089 0.000 1.138 283 W HN 0.037 nan 8.180 nan 0.000 0.515 284 K N 0.043 120.548 120.400 0.176 0.000 2.362 284 K HA -0.110 4.229 4.320 0.032 0.000 0.200 284 K C 1.367 177.945 176.600 -0.037 0.000 1.046 284 K CA 0.894 57.220 56.287 0.064 0.000 0.952 284 K CB -0.243 32.316 32.500 0.099 0.000 0.753 284 K HN 0.178 nan 8.250 nan 0.000 0.466 285 N N 0.577 119.250 118.700 -0.045 0.000 2.299 285 N HA 0.058 4.817 4.740 0.032 0.000 0.187 285 N C 0.030 175.473 175.510 -0.112 0.000 1.099 285 N CA 0.069 53.082 53.050 -0.062 0.000 0.867 285 N CB 0.377 38.845 38.487 -0.031 0.000 0.974 285 N HN 0.094 nan 8.380 nan 0.000 0.477 286 L N 1.575 122.680 121.223 -0.197 0.000 2.485 286 L HA -0.036 4.323 4.340 0.032 0.000 0.275 286 L C 1.403 178.140 176.870 -0.222 0.000 1.207 286 L CA -0.290 54.399 54.840 -0.251 0.000 0.855 286 L CB 0.516 42.301 42.059 -0.457 0.000 1.114 286 L HN -0.059 nan 8.230 nan 0.000 0.485 287 D N 2.222 122.519 120.400 -0.172 0.000 2.106 287 D HA -0.197 4.462 4.640 0.032 0.000 0.191 287 D C 1.962 178.160 176.300 -0.169 0.000 0.997 287 D CA 1.852 55.770 54.000 -0.137 0.000 0.834 287 D CB 0.006 40.745 40.800 -0.102 0.000 0.956 287 D HN 0.731 nan 8.370 nan 0.000 0.448 288 A N 0.482 123.165 122.820 -0.229 0.000 1.972 288 A HA -0.109 4.230 4.320 0.032 0.000 0.219 288 A C 2.518 179.933 177.584 -0.282 0.000 1.169 288 A CA 1.086 52.962 52.037 -0.268 0.000 0.635 288 A CB -0.566 18.219 19.000 -0.358 0.000 0.810 288 A HN 0.156 nan 8.150 nan 0.000 0.446 289 V N 0.074 119.785 119.914 -0.339 0.000 2.323 289 V HA -0.241 3.898 4.120 0.032 0.000 0.244 289 V C 2.396 178.396 176.094 -0.157 0.000 1.041 289 V CA 2.210 64.328 62.300 -0.302 0.000 1.025 289 V CB -0.649 30.867 31.823 -0.513 0.000 0.656 289 V HN 0.527 nan 8.190 nan 0.000 0.451 290 K N 0.492 120.805 120.400 -0.144 0.000 2.113 290 K HA -0.170 4.169 4.320 0.032 0.000 0.208 290 K C 1.455 178.018 176.600 -0.062 0.000 1.047 290 K CA 1.613 57.851 56.287 -0.082 0.000 0.928 290 K CB -0.239 32.216 32.500 -0.074 0.000 0.716 290 K HN 0.417 nan 8.250 nan 0.000 0.446 291 N N 0.955 119.609 118.700 -0.077 0.000 2.322 291 N HA -0.051 4.708 4.740 0.032 0.000 0.194 291 N C -0.348 175.136 175.510 -0.044 0.000 1.126 291 N CA 0.170 53.191 53.050 -0.048 0.000 0.845 291 N CB 0.131 38.593 38.487 -0.041 0.000 0.976 291 N HN 0.127 nan 8.380 nan 0.000 0.475 292 N N 1.227 119.889 118.700 -0.064 0.000 2.738 292 N HA -0.186 4.573 4.740 0.032 0.000 0.249 292 N C -0.978 174.483 175.510 -0.082 0.000 1.047 292 N CA 0.435 53.453 53.050 -0.053 0.000 0.707 292 N CB -0.786 37.694 38.487 -0.011 0.000 0.937 292 N HN 0.153 nan 8.380 nan 0.000 0.545 293 Q N -0.172 119.513 119.800 -0.193 0.000 2.462 293 Q HA 0.333 4.692 4.340 0.032 0.000 0.395 293 Q C -0.844 174.650 176.000 -0.845 0.000 0.911 293 Q CA -0.183 55.402 55.803 -0.364 0.000 1.112 293 Q CB 0.815 29.406 28.738 -0.246 0.000 1.350 293 Q HN 0.230 nan 8.270 nan 0.000 0.407 294 V N 0.680 120.292 119.914 -0.503 0.000 2.448 294 V HA 0.414 4.553 4.120 0.032 0.000 0.295 294 V C 0.091 176.047 176.094 -0.231 0.000 1.025 294 V CA -0.574 61.467 62.300 -0.431 0.000 0.859 294 V CB 2.087 33.834 31.823 -0.127 0.000 0.988 294 V HN 0.187 nan 8.190 nan 0.000 0.431 295 S N 3.737 119.326 115.700 -0.184 0.000 2.422 295 S HA 0.395 4.884 4.470 0.032 0.000 0.298 295 S C -0.398 174.182 174.600 -0.033 0.000 1.118 295 S CA -0.455 57.754 58.200 0.014 0.000 1.083 295 S CB 0.738 64.044 63.200 0.178 0.000 0.971 295 S HN 0.785 nan 8.310 nan 0.000 0.478 296 D N 1.161 121.557 120.400 -0.007 0.000 2.385 296 D HA 0.254 4.912 4.640 0.032 0.000 0.254 296 D C -0.412 175.866 176.300 -0.036 0.000 1.053 296 D CA -0.630 53.365 54.000 -0.008 0.000 0.992 296 D CB 0.938 41.751 40.800 0.021 0.000 1.145 296 D HN 0.534 nan 8.370 nan 0.000 0.523 297 D N 0.123 120.499 120.400 -0.039 0.000 2.810 297 D HA -0.185 4.474 4.640 0.032 0.000 0.224 297 D C -0.464 175.791 176.300 -0.075 0.000 1.222 297 D CA 0.511 54.483 54.000 -0.046 0.000 0.698 297 D CB -0.623 40.168 40.800 -0.016 0.000 0.961 297 D HN 0.207 nan 8.370 nan 0.000 0.403 298 L N 0.320 121.438 121.223 -0.174 0.000 2.399 298 L HA 0.267 4.625 4.340 0.032 0.000 0.266 298 L C 1.054 177.854 176.870 -0.117 0.000 1.114 298 L CA -0.622 54.060 54.840 -0.263 0.000 0.804 298 L CB 0.650 42.217 42.059 -0.820 0.000 1.146 298 L HN 0.118 nan 8.230 nan 0.000 0.451 299 D N 1.641 122.066 120.400 0.041 0.000 2.346 299 D HA -0.034 4.625 4.640 0.032 0.000 0.260 299 D C 1.086 177.442 176.300 0.093 0.000 1.252 299 D CA -0.029 54.015 54.000 0.073 0.000 0.895 299 D CB 1.086 41.938 40.800 0.087 0.000 1.097 299 D HN 0.664 nan 8.370 nan 0.000 0.489 300 E N 3.739 123.947 120.200 0.012 0.000 2.209 300 E HA -0.200 4.169 4.350 0.032 0.000 0.196 300 E C 1.676 178.244 176.600 -0.054 0.000 0.993 300 E CA 0.867 57.260 56.400 -0.012 0.000 0.819 300 E CB -0.070 29.611 29.700 -0.033 0.000 0.745 300 E HN 0.561 nan 8.360 nan 0.000 0.477 301 I N 1.433 121.933 120.570 -0.116 0.000 2.202 301 I HA -0.200 3.989 4.170 0.032 0.000 0.242 301 I C 2.373 178.270 176.117 -0.368 0.000 1.091 301 I CA 1.510 62.606 61.300 -0.340 0.000 1.368 301 I CB -0.464 37.248 38.000 -0.481 0.000 1.058 301 I HN 0.131 nan 8.210 nan 0.000 0.410 302 T N -0.448 113.958 114.554 -0.246 0.000 2.746 302 T HA -0.203 4.166 4.350 0.032 0.000 0.267 302 T C 1.336 175.885 174.700 -0.252 0.000 1.039 302 T CA 1.583 63.515 62.100 -0.280 0.000 1.142 302 T CB -0.331 68.434 68.868 -0.171 0.000 0.866 302 T HN 0.374 nan 8.240 nan 0.000 0.444 303 W N 0.958 122.147 121.300 -0.184 0.000 2.770 303 W HA 0.240 4.917 4.660 0.030 0.000 0.256 303 W C 2.090 178.533 176.519 -0.128 0.000 1.291 303 W CA 0.237 57.504 57.345 -0.131 0.000 1.396 303 W CB -0.002 29.361 29.460 -0.162 0.000 1.114 303 W HN 0.271 nan 8.180 nan 0.000 0.637 304 N N -2.511 116.136 118.700 -0.089 0.000 2.143 304 N HA -0.004 4.755 4.740 0.032 0.000 0.294 304 N C 1.239 176.603 175.510 -0.243 0.000 0.929 304 N CA 0.376 53.310 53.050 -0.194 0.000 0.723 304 N CB -0.527 37.781 38.487 -0.298 0.000 1.981 304 N HN -0.145 nan 8.380 nan 0.000 0.854 305 L N 0.491 121.615 121.223 -0.166 0.000 2.109 305 L HA 0.227 4.586 4.340 0.032 0.000 0.207 305 L C 2.294 179.241 176.870 0.127 0.000 1.086 305 L CA 1.385 56.268 54.840 0.072 0.000 0.760 305 L CB -0.457 41.749 42.059 0.245 0.000 0.910 305 L HN 0.217 nan 8.230 nan 0.000 0.437 306 A N -0.026 122.654 122.820 -0.233 0.000 1.930 306 A HA -0.005 4.334 4.320 0.032 0.000 0.217 306 A C 1.997 179.524 177.584 -0.095 0.000 1.175 306 A CA 1.434 53.388 52.037 -0.139 0.000 0.627 306 A CB -0.869 17.897 19.000 -0.391 0.000 0.815 306 A HN 0.549 nan 8.150 nan 0.000 0.443 307 G N -2.594 105.899 108.800 -0.512 0.000 2.168 307 G HA2 -0.020 3.959 3.960 0.032 0.000 0.263 307 G HA3 -0.020 3.959 3.960 0.032 0.000 0.263 307 G C 0.739 175.625 174.900 -0.023 0.000 0.977 307 G CA 0.894 45.743 45.100 -0.418 0.000 0.659 307 G HN 1.513 nan 8.290 nan 0.000 0.533 308 G N -1.995 106.756 108.800 -0.081 0.000 3.209 308 G HA2 0.570 4.549 3.960 0.032 0.000 0.236 308 G HA3 0.570 4.549 3.960 0.032 0.000 0.236 308 G C 0.390 175.285 174.900 -0.008 0.000 1.329 308 G CA 0.178 45.362 45.100 0.141 0.000 1.015 308 G HN 0.384 nan 8.290 nan 0.000 0.571 309 Y N 0.214 120.508 120.300 -0.010 0.000 2.153 309 Y HA 0.054 4.622 4.550 0.031 0.000 0.289 309 Y C 2.881 178.678 175.900 -0.173 0.000 1.127 309 Y CA 2.139 60.175 58.100 -0.107 0.000 1.131 309 Y CB -0.018 38.497 38.460 0.093 0.000 0.995 309 Y HN 0.413 nan 8.280 nan 0.000 0.505 310 K N -0.028 120.348 120.400 -0.041 0.000 2.063 310 K HA -0.167 4.172 4.320 0.032 0.000 0.208 310 K C 2.176 178.585 176.600 -0.319 0.000 1.048 310 K CA 1.822 58.039 56.287 -0.118 0.000 0.928 310 K CB -0.333 32.236 32.500 0.115 0.000 0.713 310 K HN 0.459 nan 8.250 nan 0.000 0.442 311 S N 0.686 116.166 115.700 -0.365 0.000 2.447 311 S HA -0.138 4.351 4.470 0.032 0.000 0.233 311 S C 2.084 176.467 174.600 -0.362 0.000 1.006 311 S CA 1.285 59.243 58.200 -0.404 0.000 0.957 311 S CB -0.302 62.629 63.200 -0.447 0.000 0.773 311 S HN 0.343 nan 8.310 nan 0.000 0.507 312 S N 2.955 118.352 115.700 -0.505 0.000 2.355 312 S HA 0.017 4.506 4.470 0.032 0.000 0.222 312 S C 1.905 176.293 174.600 -0.354 0.000 1.031 312 S CA 0.994 58.831 58.200 -0.605 0.000 0.993 312 S CB -0.970 61.469 63.200 -1.270 0.000 0.859 312 S HN 0.534 nan 8.310 nan 0.000 0.453 313 L N 0.796 121.806 121.223 -0.356 0.000 2.056 313 L HA -0.002 4.357 4.340 0.032 0.000 0.207 313 L C 2.892 179.656 176.870 -0.177 0.000 1.078 313 L CA 1.599 56.318 54.840 -0.203 0.000 0.749 313 L CB -0.565 41.379 42.059 -0.191 0.000 0.901 313 L HN 0.308 nan 8.230 nan 0.000 0.433 314 K N 0.917 121.184 120.400 -0.222 0.000 2.097 314 K HA -0.183 4.155 4.320 0.032 0.000 0.206 314 K C 2.061 178.523 176.600 -0.230 0.000 1.049 314 K CA 1.262 57.432 56.287 -0.194 0.000 0.933 314 K CB -0.350 32.013 32.500 -0.228 0.000 0.717 314 K HN 0.162 nan 8.250 nan 0.000 0.442 315 L N 0.289 121.289 121.223 -0.370 0.000 2.046 315 L HA -0.146 4.213 4.340 0.032 0.000 0.208 315 L C 2.043 178.656 176.870 -0.428 0.000 1.077 315 L CA 1.419 55.909 54.840 -0.584 0.000 0.747 315 L CB -0.189 41.374 42.059 -0.827 0.000 0.896 315 L HN 0.246 nan 8.230 nan 0.000 0.432 316 I N -0.149 120.231 120.570 -0.318 0.000 2.226 316 I HA -0.321 3.868 4.170 0.032 0.000 0.245 316 I C 2.042 178.183 176.117 0.041 0.000 1.100 316 I CA 1.315 62.474 61.300 -0.235 0.000 1.374 316 I CB -0.545 37.353 38.000 -0.170 0.000 1.057 316 I HN 0.305 nan 8.210 nan 0.000 0.413 317 D N 0.694 121.138 120.400 0.073 0.000 2.123 317 D HA -0.222 4.437 4.640 0.032 0.000 0.196 317 D C 1.788 178.199 176.300 0.185 0.000 0.992 317 D CA 1.407 55.511 54.000 0.172 0.000 0.833 317 D CB -0.400 40.432 40.800 0.055 0.000 0.954 317 D HN 0.270 nan 8.370 nan 0.000 0.455 318 D N -0.223 120.234 120.400 0.095 0.000 2.144 318 D HA -0.078 4.581 4.640 0.032 0.000 0.199 318 D C 2.215 178.661 176.300 0.245 0.000 0.984 318 D CA 0.450 54.555 54.000 0.176 0.000 0.834 318 D CB -0.099 40.834 40.800 0.221 0.000 0.955 318 D HN 0.155 nan 8.370 nan 0.000 0.465 319 L N -0.769 120.554 121.223 0.167 0.000 2.056 319 L HA -0.191 4.168 4.340 0.032 0.000 0.207 319 L C 2.162 179.216 176.870 0.306 0.000 1.078 319 L CA 0.882 55.849 54.840 0.212 0.000 0.749 319 L CB -0.519 41.530 42.059 -0.016 0.000 0.901 319 L HN 0.139 nan 8.230 nan 0.000 0.433 320 Y N 0.229 120.708 120.300 0.298 0.000 2.151 320 Y HA -0.324 4.245 4.550 0.031 0.000 0.284 320 Y C 2.759 178.754 175.900 0.159 0.000 1.166 320 Y CA 1.971 60.207 58.100 0.226 0.000 1.163 320 Y CB -0.259 38.293 38.460 0.153 0.000 0.974 320 Y HN 0.248 nan 8.280 nan 0.000 0.511 321 E N 0.071 120.457 120.200 0.310 0.000 2.028 321 E HA -0.181 4.188 4.350 0.032 0.000 0.190 321 E C 1.948 178.669 176.600 0.202 0.000 0.984 321 E CA 1.001 57.529 56.400 0.213 0.000 0.800 321 E CB 0.120 29.924 29.700 0.175 0.000 0.758 321 E HN 0.190 nan 8.360 nan 0.000 0.448 322 K N 0.327 120.870 120.400 0.238 0.000 2.211 322 K HA -0.045 4.294 4.320 0.032 0.000 0.203 322 K C 2.000 178.733 176.600 0.222 0.000 1.050 322 K CA 0.662 57.093 56.287 0.239 0.000 0.945 322 K CB -0.039 32.650 32.500 0.316 0.000 0.732 322 K HN 0.299 nan 8.250 nan 0.000 0.451 323 L N 1.219 122.580 121.223 0.230 0.000 2.607 323 L HA 0.069 4.428 4.340 0.032 0.000 0.228 323 L C -0.502 176.468 176.870 0.168 0.000 1.123 323 L CA -0.183 54.785 54.840 0.215 0.000 0.890 323 L CB -0.375 41.870 42.059 0.310 0.000 1.103 323 L HN 0.188 nan 8.230 nan 0.000 0.468 324 N N 1.396 120.185 118.700 0.147 0.000 2.688 324 N HA -0.197 4.562 4.740 0.032 0.000 0.258 324 N C -0.453 175.082 175.510 0.041 0.000 1.016 324 N CA 0.887 53.993 53.050 0.094 0.000 0.747 324 N CB -1.646 36.881 38.487 0.067 0.000 0.895 324 N HN 0.362 nan 8.380 nan 0.000 0.543 325 I N 0.265 120.885 120.570 0.084 0.000 2.336 325 I HA 0.142 4.331 4.170 0.032 0.000 0.292 325 I C 0.942 177.142 176.117 0.137 0.000 0.991 325 I CA -0.619 60.689 61.300 0.014 0.000 1.227 325 I CB 1.446 39.384 38.000 -0.103 0.000 1.366 325 I HN 0.028 nan 8.210 nan 0.000 0.466 326 E N 5.704 125.918 120.200 0.022 0.000 2.324 326 E HA 0.065 4.434 4.350 0.032 0.000 0.271 326 E C 0.453 177.076 176.600 0.037 0.000 1.028 326 E CA -0.124 56.285 56.400 0.015 0.000 0.890 326 E CB 0.739 30.416 29.700 -0.039 0.000 1.004 326 E HN 0.391 nan 8.360 nan 0.000 0.431 327 K N 3.331 123.701 120.400 -0.051 0.000 2.574 327 K HA -0.124 4.215 4.320 0.032 0.000 0.193 327 K C 0.937 177.483 176.600 -0.091 0.000 1.035 327 K CA 0.128 56.311 56.287 -0.174 0.000 0.982 327 K CB -0.123 32.141 32.500 -0.393 0.000 0.795 327 K HN 0.641 nan 8.250 nan 0.000 0.491 328 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 328 Q HA 0.000 4.359 4.340 0.032 0.000 0.214 328 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 328 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481