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 1bug_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIQAPEISK cVVPPADLPP GAVVDNccPP VASNIVDYKL PAVTTMKVRP DATA SEQUENCE AAHTMDKDAI AKFAKAVELM KALPADDPRN FYQQALVHcA YCNGGYDQVN DATA SEQUENCE FPDQEIQVHN SWLFFPFHRW YLYFYERILG KLIGDPSFGL PFWNWDNPGG DATA SEQUENCE MVLPDFLNDS TSSLYDSNRN QSHLPPVVVD LGYNGADTDV TDQQRITDNL DATA SEQUENCE ALMYKQMVTN AGTAELFLGK AYRAGDAPSP GAGSIETSPH IPIHRWVGDP DATA SEQUENCE RNTNNEDMGN FYSAGRDIAF YCHHSNVDRM WTIWQQLAXX XXXRDYTDSD DATA SEQUENCE WLNATFLFYD ENGQAVKVRI GDSLDNQKMG YKYAKTPLPW L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.064 52.037 0.046 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 P HA 0.585 nan 4.420 nan 0.000 0.284 2 P C -0.467 176.814 177.300 -0.031 0.000 1.258 2 P CA -0.365 62.749 63.100 0.023 0.000 0.824 2 P CB 0.822 32.518 31.700 -0.006 0.000 1.038 3 I N -0.718 119.822 120.570 -0.050 0.000 2.634 3 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 3 I C -0.034 176.026 176.117 -0.095 0.000 1.124 3 I CA 0.204 61.453 61.300 -0.086 0.000 1.417 3 I CB -0.002 37.961 38.000 -0.062 0.000 1.396 3 I HN 0.269 nan 8.210 nan 0.000 0.571 4 Q N 4.431 124.194 119.800 -0.061 0.000 2.297 4 Q HA 0.766 5.106 4.340 -0.000 0.000 0.269 4 Q C -0.329 175.624 176.000 -0.078 0.000 1.051 4 Q CA -1.189 54.565 55.803 -0.083 0.000 0.869 4 Q CB 1.575 30.288 28.738 -0.041 0.000 1.346 4 Q HN 0.967 nan 8.270 nan 0.000 0.457 5 A N 2.626 125.383 122.820 -0.104 0.000 2.540 5 A HA 0.236 4.556 4.320 -0.000 0.000 0.239 5 A C -1.962 175.537 177.584 -0.141 0.000 1.061 5 A CA -0.726 51.255 52.037 -0.093 0.000 0.758 5 A CB -0.610 18.323 19.000 -0.112 0.000 0.991 5 A HN 0.459 nan 8.150 nan 0.000 0.502 6 P HA 0.130 nan 4.420 nan 0.000 0.272 6 P C -0.722 176.392 177.300 -0.309 0.000 1.240 6 P CA -0.169 62.674 63.100 -0.428 0.000 0.791 6 P CB 0.581 31.540 31.700 -1.235 0.000 0.978 7 E N 1.198 121.301 120.200 -0.163 0.000 2.130 7 E HA 0.188 4.538 4.350 -0.000 0.000 0.284 7 E C 1.094 177.702 176.600 0.014 0.000 1.018 7 E CA -0.489 55.875 56.400 -0.060 0.000 0.817 7 E CB 0.822 30.517 29.700 -0.008 0.000 1.078 7 E HN 0.363 nan 8.360 nan 0.000 0.396 8 I N 1.929 122.509 120.570 0.017 0.000 2.226 8 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 8 I C 2.526 178.713 176.117 0.117 0.000 1.100 8 I CA 1.463 62.836 61.300 0.121 0.000 1.374 8 I CB -0.209 37.852 38.000 0.103 0.000 1.057 8 I HN 0.469 nan 8.210 nan 0.000 0.413 9 S N 0.493 116.235 115.700 0.069 0.000 2.469 9 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 9 S C 1.401 176.031 174.600 0.051 0.000 0.998 9 S CA 0.813 59.045 58.200 0.053 0.000 0.957 9 S CB -0.270 62.950 63.200 0.034 0.000 0.764 9 S HN 0.419 nan 8.310 nan 0.000 0.514 10 K N 0.725 121.165 120.400 0.067 0.000 2.832 10 K HA 0.295 4.615 4.320 -0.000 0.000 0.211 10 K C -0.494 176.158 176.600 0.086 0.000 1.112 10 K CA -0.396 55.927 56.287 0.061 0.000 1.108 10 K CB 0.268 32.799 32.500 0.051 0.000 0.899 10 K HN 0.400 nan 8.250 nan 0.000 0.464 11 c N 1.356 120.003 118.600 0.079 0.000 2.632 11 c HA 0.162 4.732 4.570 -0.000 0.000 0.415 11 c C 0.850 174.894 174.090 -0.077 0.000 1.332 11 c CA -0.555 55.765 56.329 -0.016 0.000 1.874 11 c CB -0.244 42.232 42.510 -0.057 0.000 2.596 11 c HN 0.237 nan 8.230 nan 0.000 0.590 12 V N 8.143 127.979 119.914 -0.129 0.000 2.421 12 V HA 0.183 4.303 4.120 -0.000 0.000 0.271 12 V C 0.332 176.362 176.094 -0.107 0.000 1.031 12 V CA 0.344 62.587 62.300 -0.096 0.000 1.032 12 V CB 0.551 32.322 31.823 -0.087 0.000 1.009 12 V HN 0.729 nan 8.190 nan 0.000 0.477 13 V N 8.259 128.130 119.914 -0.070 0.000 2.384 13 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 13 V C -1.232 174.831 176.094 -0.051 0.000 1.020 13 V CA -1.221 61.041 62.300 -0.063 0.000 0.850 13 V CB 1.592 33.388 31.823 -0.046 0.000 0.987 13 V HN 0.805 nan 8.190 nan 0.000 0.436 14 P HA 0.400 nan 4.420 nan 0.000 0.277 14 P C -2.863 174.386 177.300 -0.084 0.000 1.276 14 P CA -1.753 61.306 63.100 -0.069 0.000 0.788 14 P CB 0.060 31.718 31.700 -0.070 0.000 1.114 15 P HA -0.023 nan 4.420 nan 0.000 0.266 15 P C 0.605 177.853 177.300 -0.086 0.000 1.193 15 P CA 0.391 63.423 63.100 -0.113 0.000 0.770 15 P CB 0.019 31.657 31.700 -0.104 0.000 0.836 16 A N 2.759 125.533 122.820 -0.076 0.000 2.234 16 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 16 A C 0.547 178.103 177.584 -0.048 0.000 1.167 16 A CA 1.861 53.867 52.037 -0.052 0.000 0.698 16 A CB -1.112 17.868 19.000 -0.034 0.000 0.779 16 A HN 0.722 nan 8.150 nan 0.000 0.475 17 D N -2.709 117.658 120.400 -0.055 0.000 3.279 17 D HA 0.302 4.942 4.640 -0.000 0.000 0.336 17 D C -0.404 175.851 176.300 -0.075 0.000 1.512 17 D CA -0.520 53.445 54.000 -0.058 0.000 0.754 17 D CB -0.942 39.831 40.800 -0.045 0.000 1.278 17 D HN 0.149 nan 8.370 nan 0.000 0.553 18 L N 1.341 122.501 121.223 -0.104 0.000 2.439 18 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 18 L C -2.169 174.581 176.870 -0.200 0.000 1.179 18 L CA -1.134 53.602 54.840 -0.174 0.000 0.828 18 L CB 0.369 42.294 42.059 -0.224 0.000 1.106 18 L HN 0.018 nan 8.230 nan 0.000 0.467 19 P HA 0.329 nan 4.420 nan 0.000 0.282 19 P C -2.734 174.451 177.300 -0.193 0.000 1.249 19 P CA -1.743 61.251 63.100 -0.177 0.000 0.806 19 P CB 0.240 31.885 31.700 -0.092 0.000 0.984 20 P HA 0.126 nan 4.420 nan 0.000 0.263 20 P C 0.951 178.205 177.300 -0.078 0.000 1.195 20 P CA 1.201 64.246 63.100 -0.092 0.000 0.762 20 P CB -0.121 31.542 31.700 -0.061 0.000 0.799 21 G N 2.170 110.924 108.800 -0.077 0.000 2.159 21 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.227 21 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.227 21 G C 0.398 175.276 174.900 -0.037 0.000 0.986 21 G CA -0.174 44.903 45.100 -0.039 0.000 0.651 21 G HN 0.824 nan 8.290 nan 0.000 0.523 22 A N 0.496 123.217 122.820 -0.166 0.000 2.546 22 A HA 0.556 4.876 4.320 -0.000 0.000 0.243 22 A C 1.923 179.499 177.584 -0.014 0.000 1.063 22 A CA 0.746 52.612 52.037 -0.285 0.000 0.757 22 A CB 0.426 18.954 19.000 -0.788 0.000 0.991 22 A HN 1.647 nan 8.150 nan 0.000 0.503 23 V N 1.928 121.972 119.914 0.217 0.000 2.867 23 V HA 0.005 4.125 4.120 -0.000 0.000 0.260 23 V C 0.958 177.121 176.094 0.114 0.000 1.099 23 V CA 1.507 63.899 62.300 0.154 0.000 1.122 23 V CB -2.357 29.565 31.823 0.165 0.000 0.708 23 V HN 1.137 nan 8.190 nan 0.000 0.490 24 V N -0.913 119.087 119.914 0.143 0.000 3.113 24 V HA 0.862 4.982 4.120 -0.000 0.000 0.316 24 V C -0.067 176.023 176.094 -0.005 0.000 1.125 24 V CA -0.034 62.318 62.300 0.088 0.000 1.026 24 V CB 1.841 33.765 31.823 0.168 0.000 1.080 24 V HN 0.476 nan 8.190 nan 0.000 0.444 25 D N -0.684 119.710 120.400 -0.010 0.000 2.602 25 D HA 0.259 4.899 4.640 -0.000 0.000 0.265 25 D C -0.324 175.954 176.300 -0.035 0.000 1.454 25 D CA 0.090 54.063 54.000 -0.044 0.000 0.795 25 D CB -0.296 40.480 40.800 -0.039 0.000 1.140 25 D HN 0.872 nan 8.370 nan 0.000 0.486 26 N N -0.726 117.965 118.700 -0.014 0.000 2.666 26 N HA 0.210 4.950 4.740 -0.000 0.000 0.260 26 N C -1.426 174.087 175.510 0.005 0.000 1.077 26 N CA -0.636 52.402 53.050 -0.019 0.000 1.026 26 N CB 1.241 39.720 38.487 -0.014 0.000 1.653 26 N HN 0.080 nan 8.380 nan 0.000 0.533 27 c N 2.524 121.112 118.600 -0.019 0.000 2.742 27 c HA 0.413 4.983 4.570 -0.000 0.000 0.283 27 c C -0.009 174.064 174.090 -0.027 0.000 1.451 27 c CA -0.475 55.857 56.329 0.005 0.000 1.785 27 c CB -1.985 40.530 42.510 0.008 0.000 2.664 27 c HN 0.717 nan 8.230 nan 0.000 0.544 28 c N 3.929 122.510 118.600 -0.031 0.000 2.435 28 c HA 0.438 5.008 4.570 -0.000 0.000 0.375 28 c C -1.266 172.855 174.090 0.051 0.000 1.281 28 c CA -1.035 55.287 56.329 -0.013 0.000 1.963 28 c CB 0.028 42.522 42.510 -0.025 0.000 2.490 28 c HN 0.491 nan 8.230 nan 0.000 0.557 29 P HA 0.275 nan 4.420 nan 0.000 0.274 29 P C -2.676 174.661 177.300 0.062 0.000 1.246 29 P CA -0.918 62.241 63.100 0.098 0.000 0.795 29 P CB -0.314 31.543 31.700 0.261 0.000 1.006 30 P HA -0.016 nan 4.420 nan 0.000 0.269 30 P C -0.302 177.065 177.300 0.113 0.000 1.217 30 P CA 0.006 63.097 63.100 -0.015 0.000 0.783 30 P CB 0.254 31.880 31.700 -0.123 0.000 0.898 31 V N 2.278 122.255 119.914 0.105 0.000 2.408 31 V HA 0.475 4.595 4.120 -0.000 0.000 0.267 31 V C 0.002 176.186 176.094 0.149 0.000 1.047 31 V CA -0.316 62.061 62.300 0.127 0.000 0.937 31 V CB -0.146 31.724 31.823 0.079 0.000 0.999 31 V HN 0.665 nan 8.190 nan 0.000 0.472 32 A N 4.945 127.869 122.820 0.174 0.000 2.316 32 A HA 0.616 4.936 4.320 -0.000 0.000 0.284 32 A C 1.114 178.734 177.584 0.060 0.000 1.115 32 A CA 0.183 52.300 52.037 0.133 0.000 0.812 32 A CB 1.076 20.117 19.000 0.067 0.000 1.064 32 A HN 1.201 nan 8.150 nan 0.000 0.489 33 S N 1.414 117.145 115.700 0.051 0.000 2.356 33 S HA -0.021 4.449 4.470 -0.000 0.000 0.219 33 S C 0.626 175.233 174.600 0.012 0.000 1.036 33 S CA 0.622 58.841 58.200 0.030 0.000 0.965 33 S CB -0.377 62.843 63.200 0.034 0.000 0.864 33 S HN 0.927 nan 8.310 nan 0.000 0.471 34 N N 1.013 119.717 118.700 0.008 0.000 2.314 34 N HA 0.515 5.255 4.740 -0.000 0.000 0.294 34 N C -1.794 173.698 175.510 -0.031 0.000 1.029 34 N CA -0.634 52.413 53.050 -0.006 0.000 0.845 34 N CB 1.353 39.843 38.487 0.005 0.000 1.321 34 N HN 0.143 nan 8.380 nan 0.000 0.481 35 I N 1.342 121.885 120.570 -0.044 0.000 2.441 35 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 35 I C 0.125 176.218 176.117 -0.039 0.000 0.994 35 I CA -0.923 60.331 61.300 -0.076 0.000 1.144 35 I CB 1.890 39.834 38.000 -0.093 0.000 1.314 35 I HN 0.503 nan 8.210 nan 0.000 0.445 36 V N 1.613 121.511 119.914 -0.026 0.000 2.769 36 V HA 0.598 4.718 4.120 -0.000 0.000 0.312 36 V C -0.460 175.658 176.094 0.041 0.000 1.058 36 V CA -0.864 61.446 62.300 0.018 0.000 0.952 36 V CB 1.827 33.679 31.823 0.048 0.000 1.019 36 V HN 0.558 nan 8.190 nan 0.000 0.445 37 D N 2.127 122.556 120.400 0.049 0.000 2.317 37 D HA 0.188 4.828 4.640 -0.000 0.000 0.252 37 D C -0.855 175.530 176.300 0.141 0.000 1.174 37 D CA 0.231 54.269 54.000 0.064 0.000 0.866 37 D CB 1.157 41.975 40.800 0.032 0.000 1.127 37 D HN 0.696 nan 8.370 nan 0.000 0.467 38 Y N 3.448 123.753 120.300 0.008 0.000 2.442 38 Y HA 0.028 4.578 4.550 -0.000 0.000 0.330 38 Y C 0.449 176.396 175.900 0.077 0.000 1.129 38 Y CA -0.211 57.929 58.100 0.066 0.000 1.365 38 Y CB 0.514 39.026 38.460 0.087 0.000 1.233 38 Y HN 0.194 nan 8.280 nan 0.000 0.529 39 K N 6.438 126.664 120.400 -0.291 0.000 2.413 39 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 39 K C -1.383 174.906 176.600 -0.518 0.000 0.946 39 K CA -0.778 55.357 56.287 -0.253 0.000 0.823 39 K CB 1.480 33.909 32.500 -0.119 0.000 1.109 39 K HN 0.582 nan 8.250 nan 0.000 0.427 40 L N 4.250 125.278 121.223 -0.325 0.000 2.514 40 L HA 0.103 4.443 4.340 -0.000 0.000 0.280 40 L C -1.320 175.458 176.870 -0.152 0.000 1.223 40 L CA -1.127 53.570 54.840 -0.238 0.000 0.864 40 L CB -0.151 41.869 42.059 -0.065 0.000 1.118 40 L HN 0.621 nan 8.230 nan 0.000 0.494 41 P HA 0.208 nan 4.420 nan 0.000 0.279 41 P C -1.107 176.200 177.300 0.011 0.000 1.282 41 P CA -0.686 62.411 63.100 -0.005 0.000 0.788 41 P CB 0.716 32.456 31.700 0.067 0.000 1.139 42 A N 0.421 123.250 122.820 0.016 0.000 2.354 42 A HA 0.281 4.601 4.320 -0.000 0.000 0.281 42 A C 0.335 177.934 177.584 0.024 0.000 1.174 42 A CA -0.551 51.493 52.037 0.012 0.000 0.828 42 A CB -0.451 18.554 19.000 0.009 0.000 1.099 42 A HN 0.304 nan 8.150 nan 0.000 0.516 43 V N 4.902 124.827 119.914 0.018 0.000 2.324 43 V HA -0.011 4.109 4.120 -0.000 0.000 0.244 43 V C 1.741 177.845 176.094 0.016 0.000 1.144 43 V CA 0.978 63.293 62.300 0.024 0.000 1.158 43 V CB -1.138 30.692 31.823 0.010 0.000 1.254 43 V HN 1.128 nan 8.190 nan 0.000 0.492 44 T N 0.769 115.337 114.554 0.023 0.000 2.770 44 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 44 T C 0.841 175.550 174.700 0.016 0.000 1.039 44 T CA 0.780 62.891 62.100 0.017 0.000 1.142 44 T CB -0.013 68.868 68.868 0.022 0.000 0.868 44 T HN 0.520 nan 8.240 nan 0.000 0.435 45 T N 2.289 116.856 114.554 0.022 0.000 2.840 45 T HA 0.616 4.966 4.350 -0.000 0.000 0.287 45 T C -0.563 174.150 174.700 0.022 0.000 0.991 45 T CA -0.719 61.392 62.100 0.018 0.000 0.964 45 T CB 1.823 70.704 68.868 0.021 0.000 0.954 45 T HN 0.295 nan 8.240 nan 0.000 0.438 46 M N 3.194 122.801 119.600 0.012 0.000 2.232 46 M HA 0.329 4.809 4.480 -0.000 0.000 0.321 46 M C -0.366 175.941 176.300 0.012 0.000 1.101 46 M CA 0.586 55.892 55.300 0.011 0.000 1.181 46 M CB 0.228 32.824 32.600 -0.007 0.000 1.432 46 M HN 0.372 nan 8.290 nan 0.000 0.457 47 K N 1.989 122.402 120.400 0.021 0.000 2.316 47 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 47 K C -1.720 174.860 176.600 -0.033 0.000 0.934 47 K CA -0.937 55.344 56.287 -0.009 0.000 0.802 47 K CB 2.034 34.529 32.500 -0.009 0.000 1.171 47 K HN 0.490 nan 8.250 nan 0.000 0.426 48 V N 2.851 122.719 119.914 -0.076 0.000 2.448 48 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 48 V C -0.259 175.759 176.094 -0.127 0.000 1.025 48 V CA -0.960 61.295 62.300 -0.074 0.000 0.859 48 V CB 1.409 33.207 31.823 -0.042 0.000 0.988 48 V HN 0.648 nan 8.190 nan 0.000 0.431 49 R N 5.839 126.264 120.500 -0.125 0.000 2.204 49 R HA 0.357 4.697 4.340 -0.000 0.000 0.341 49 R C -2.553 173.862 176.300 0.192 0.000 1.035 49 R CA -1.557 54.492 56.100 -0.084 0.000 0.887 49 R CB 1.496 31.671 30.300 -0.209 0.000 1.114 49 R HN 0.499 nan 8.270 nan 0.000 0.473 50 P HA 0.089 nan 4.420 nan 0.000 0.279 50 P C -0.686 176.269 177.300 -0.574 0.000 1.239 50 P CA -0.337 62.672 63.100 -0.151 0.000 0.789 50 P CB 1.279 32.855 31.700 -0.207 0.000 0.933 51 A N 3.158 125.450 122.820 -0.879 0.000 2.477 51 A HA 0.369 4.689 4.320 -0.000 0.000 0.246 51 A C 1.679 179.053 177.584 -0.349 0.000 1.078 51 A CA 0.302 51.655 52.037 -1.141 0.000 0.770 51 A CB -0.308 18.389 19.000 -0.505 0.000 1.011 51 A HN 0.639 nan 8.150 nan 0.000 0.494 52 A N 2.070 124.824 122.820 -0.110 0.000 1.842 52 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 52 A C 1.653 179.414 177.584 0.294 0.000 1.206 52 A CA 2.057 54.226 52.037 0.221 0.000 0.630 52 A CB -1.676 17.509 19.000 0.308 0.000 0.839 52 A HN 1.378 nan 8.150 nan 0.000 0.447 53 H N -0.724 118.412 119.070 0.111 0.000 2.559 53 H HA 0.081 4.637 4.556 0.000 0.000 0.290 53 H C 0.684 176.043 175.328 0.051 0.000 1.073 53 H CA 1.193 57.306 56.048 0.109 0.000 1.205 53 H CB -0.633 29.188 29.762 0.098 0.000 1.338 53 H HN 0.436 nan 8.280 nan 0.000 0.619 54 T N -2.669 111.735 114.554 -0.251 0.000 3.541 54 T HA 0.262 4.612 4.350 -0.000 0.000 0.309 54 T C -0.056 174.538 174.700 -0.176 0.000 0.973 54 T CA -0.687 61.247 62.100 -0.278 0.000 0.993 54 T CB -0.292 68.338 68.868 -0.396 0.000 1.206 54 T HN 0.195 nan 8.240 nan 0.000 0.489 55 M N 3.918 123.427 119.600 -0.152 0.000 2.108 55 M HA 0.364 4.844 4.480 -0.000 0.000 0.354 55 M C -0.283 175.921 176.300 -0.160 0.000 1.229 55 M CA -0.805 54.381 55.300 -0.190 0.000 1.081 55 M CB 0.876 33.292 32.600 -0.308 0.000 1.606 55 M HN 0.300 nan 8.290 nan 0.000 0.467 56 D N 3.572 123.899 120.400 -0.122 0.000 2.368 56 D HA 0.031 4.671 4.640 -0.000 0.000 0.240 56 D C 0.556 176.800 176.300 -0.093 0.000 1.169 56 D CA -0.310 53.638 54.000 -0.087 0.000 0.906 56 D CB 0.722 41.485 40.800 -0.062 0.000 1.187 56 D HN 0.303 nan 8.370 nan 0.000 0.435 57 K N 0.685 121.048 120.400 -0.063 0.000 2.173 57 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 57 K C 1.191 177.764 176.600 -0.045 0.000 1.046 57 K CA 1.147 57.404 56.287 -0.051 0.000 0.929 57 K CB -0.317 32.169 32.500 -0.025 0.000 0.720 57 K HN 0.503 nan 8.250 nan 0.000 0.453 58 D N 0.098 120.476 120.400 -0.038 0.000 2.123 58 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 58 D C 1.792 178.086 176.300 -0.010 0.000 0.976 58 D CA 1.262 55.251 54.000 -0.018 0.000 0.831 58 D CB -0.016 40.776 40.800 -0.014 0.000 0.974 58 D HN 0.153 nan 8.370 nan 0.000 0.469 59 A N 0.980 123.774 122.820 -0.044 0.000 1.898 59 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 59 A C 2.360 179.937 177.584 -0.012 0.000 1.181 59 A CA 0.775 52.787 52.037 -0.040 0.000 0.620 59 A CB -0.599 18.330 19.000 -0.120 0.000 0.819 59 A HN 0.162 nan 8.150 nan 0.000 0.442 60 I N -0.202 120.301 120.570 -0.112 0.000 2.142 60 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 60 I C 2.994 179.147 176.117 0.060 0.000 1.078 60 I CA 1.106 62.329 61.300 -0.128 0.000 1.343 60 I CB -0.656 37.160 38.000 -0.307 0.000 1.046 60 I HN 0.337 nan 8.210 nan 0.000 0.405 61 A N 0.749 123.585 122.820 0.027 0.000 1.997 61 A HA -0.302 4.018 4.320 -0.000 0.000 0.221 61 A C 2.393 180.020 177.584 0.073 0.000 1.172 61 A CA 2.200 54.262 52.037 0.042 0.000 0.645 61 A CB -0.629 18.382 19.000 0.019 0.000 0.813 61 A HN 0.408 nan 8.150 nan 0.000 0.454 62 K N -2.053 118.420 120.400 0.122 0.000 2.116 62 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 62 K C 1.786 178.523 176.600 0.230 0.000 1.052 62 K CA 0.991 57.365 56.287 0.145 0.000 0.952 62 K CB -0.242 32.390 32.500 0.220 0.000 0.729 62 K HN 0.401 nan 8.250 nan 0.000 0.446 63 F N 1.764 121.835 119.950 0.201 0.000 2.060 63 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 63 F C 2.056 177.936 175.800 0.133 0.000 1.120 63 F CA 1.302 59.489 58.000 0.312 0.000 1.205 63 F CB -1.110 38.074 39.000 0.306 0.000 0.986 63 F HN 0.051 nan 8.300 nan 0.000 0.470 64 A N 0.414 123.283 122.820 0.081 0.000 1.892 64 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 64 A C 2.241 179.779 177.584 -0.076 0.000 1.188 64 A CA 2.499 54.479 52.037 -0.096 0.000 0.631 64 A CB -1.012 17.976 19.000 -0.020 0.000 0.822 64 A HN 0.398 nan 8.150 nan 0.000 0.447 65 K N 0.121 120.504 120.400 -0.028 0.000 2.032 65 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 65 K C 2.015 178.562 176.600 -0.088 0.000 1.048 65 K CA 1.919 58.174 56.287 -0.053 0.000 0.927 65 K CB -0.735 31.742 32.500 -0.039 0.000 0.712 65 K HN 0.364 nan 8.250 nan 0.000 0.441 66 A N 0.142 122.894 122.820 -0.112 0.000 1.892 66 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 66 A C 2.383 179.896 177.584 -0.119 0.000 1.188 66 A CA 2.232 54.164 52.037 -0.174 0.000 0.631 66 A CB -1.005 17.805 19.000 -0.316 0.000 0.822 66 A HN 0.151 nan 8.150 nan 0.000 0.447 67 V N 0.101 119.953 119.914 -0.103 0.000 2.343 67 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 67 V C 2.542 178.546 176.094 -0.150 0.000 1.051 67 V CA 2.278 64.507 62.300 -0.118 0.000 1.036 67 V CB -0.778 30.921 31.823 -0.208 0.000 0.654 67 V HN 0.795 nan 8.190 nan 0.000 0.451 68 E N 0.028 120.145 120.200 -0.138 0.000 2.070 68 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 68 E C 2.179 178.728 176.600 -0.085 0.000 1.004 68 E CA 1.451 57.782 56.400 -0.114 0.000 0.805 68 E CB -0.059 29.591 29.700 -0.083 0.000 0.744 68 E HN 0.373 nan 8.360 nan 0.000 0.451 69 L N 0.550 121.725 121.223 -0.079 0.000 2.141 69 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 69 L C 2.484 179.323 176.870 -0.051 0.000 1.094 69 L CA 1.397 56.199 54.840 -0.063 0.000 0.763 69 L CB -1.071 40.944 42.059 -0.074 0.000 0.908 69 L HN 0.389 nan 8.230 nan 0.000 0.437 70 M N -0.543 119.020 119.600 -0.060 0.000 2.117 70 M HA -0.239 4.241 4.480 -0.000 0.000 0.262 70 M C 2.150 178.471 176.300 0.035 0.000 1.065 70 M CA 1.662 56.946 55.300 -0.028 0.000 1.114 70 M CB -0.007 32.580 32.600 -0.023 0.000 1.361 70 M HN 0.149 nan 8.290 nan 0.000 0.408 71 K N -0.343 120.054 120.400 -0.005 0.000 2.148 71 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 71 K C 1.689 178.317 176.600 0.046 0.000 1.050 71 K CA 1.192 57.491 56.287 0.020 0.000 0.942 71 K CB -0.137 32.289 32.500 -0.123 0.000 0.724 71 K HN 0.323 nan 8.250 nan 0.000 0.446 72 A N 1.282 124.107 122.820 0.009 0.000 2.206 72 A HA 0.063 4.383 4.320 -0.000 0.000 0.211 72 A C 0.902 178.499 177.584 0.021 0.000 1.158 72 A CA 0.195 52.240 52.037 0.013 0.000 0.761 72 A CB -0.355 18.641 19.000 -0.007 0.000 0.801 72 A HN 0.094 nan 8.150 nan 0.000 0.473 73 L N 0.122 121.361 121.223 0.026 0.000 2.473 73 L HA 0.169 4.509 4.340 -0.000 0.000 0.268 73 L C -2.156 174.736 176.870 0.037 0.000 1.215 73 L CA -1.828 53.025 54.840 0.023 0.000 0.823 73 L CB -0.081 41.989 42.059 0.018 0.000 1.099 73 L HN 0.028 nan 8.230 nan 0.000 0.483 74 P HA -0.026 nan 4.420 nan 0.000 0.266 74 P C -0.149 177.176 177.300 0.042 0.000 1.195 74 P CA 0.065 63.182 63.100 0.029 0.000 0.768 74 P CB 0.763 32.472 31.700 0.016 0.000 0.838 75 A N 2.848 125.699 122.820 0.052 0.000 2.121 75 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 75 A C 1.122 178.735 177.584 0.049 0.000 1.154 75 A CA 1.554 53.634 52.037 0.072 0.000 0.679 75 A CB -0.973 18.070 19.000 0.072 0.000 0.795 75 A HN 0.631 nan 8.150 nan 0.000 0.458 76 D N -0.832 119.582 120.400 0.022 0.000 2.325 76 D HA 0.066 4.706 4.640 -0.000 0.000 0.225 76 D C -0.095 176.187 176.300 -0.030 0.000 1.096 76 D CA -0.264 53.735 54.000 -0.001 0.000 0.844 76 D CB -0.174 40.625 40.800 -0.001 0.000 0.925 76 D HN 0.254 nan 8.370 nan 0.000 0.513 77 D N 1.222 121.611 120.400 -0.020 0.000 2.225 77 D HA 0.073 4.713 4.640 -0.000 0.000 0.248 77 D C -1.368 174.885 176.300 -0.079 0.000 1.096 77 D CA -1.910 52.062 54.000 -0.047 0.000 0.863 77 D CB 2.356 43.148 40.800 -0.013 0.000 1.156 77 D HN -0.088 nan 8.370 nan 0.000 0.450 78 P HA -0.099 nan 4.420 nan 0.000 0.222 78 P C 0.809 178.071 177.300 -0.062 0.000 1.147 78 P CA 0.776 63.717 63.100 -0.265 0.000 0.790 78 P CB 0.424 31.670 31.700 -0.757 0.000 0.780 79 R N -0.915 119.565 120.500 -0.033 0.000 2.280 79 R HA 0.072 4.412 4.340 -0.000 0.000 0.195 79 R C 1.014 177.307 176.300 -0.012 0.000 0.935 79 R CA -0.313 55.782 56.100 -0.009 0.000 1.033 79 R CB -0.643 29.648 30.300 -0.014 0.000 0.964 79 R HN 0.186 nan 8.270 nan 0.000 0.489 80 N N 1.066 119.779 118.700 0.021 0.000 2.294 80 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 80 N C 0.737 176.303 175.510 0.093 0.000 1.242 80 N CA 0.024 53.119 53.050 0.075 0.000 0.848 80 N CB 0.339 38.893 38.487 0.112 0.000 1.084 80 N HN -0.014 nan 8.380 nan 0.000 0.457 81 F N 3.367 123.285 119.950 -0.054 0.000 2.087 81 F HA -0.258 4.269 4.527 0.000 0.000 0.299 81 F C 1.008 176.711 175.800 -0.161 0.000 1.100 81 F CA 1.691 59.598 58.000 -0.155 0.000 1.226 81 F CB -0.279 38.553 39.000 -0.279 0.000 0.983 81 F HN 0.670 nan 8.300 nan 0.000 0.479 82 Y N -0.149 120.290 120.300 0.231 0.000 2.395 82 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 82 Y C 2.499 178.455 175.900 0.094 0.000 1.123 82 Y CA 0.915 59.099 58.100 0.140 0.000 1.227 82 Y CB -0.652 37.927 38.460 0.199 0.000 1.012 82 Y HN 0.109 nan 8.280 nan 0.000 0.552 83 Q N 0.007 119.931 119.800 0.207 0.000 2.046 83 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 83 Q C 1.965 178.074 176.000 0.182 0.000 0.975 83 Q CA 1.034 56.931 55.803 0.157 0.000 0.836 83 Q CB -0.276 28.515 28.738 0.088 0.000 0.896 83 Q HN 0.467 nan 8.270 nan 0.000 0.428 84 Q N -0.247 119.649 119.800 0.160 0.000 2.297 84 Q HA -0.085 4.255 4.340 -0.000 0.000 0.208 84 Q C 1.662 177.886 176.000 0.373 0.000 0.981 84 Q CA 1.269 57.246 55.803 0.289 0.000 0.876 84 Q CB -0.202 28.663 28.738 0.212 0.000 0.921 84 Q HN 0.355 nan 8.270 nan 0.000 0.446 85 A N -0.340 122.591 122.820 0.186 0.000 2.030 85 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 85 A C 2.111 179.834 177.584 0.232 0.000 1.164 85 A CA 0.096 52.231 52.037 0.163 0.000 0.697 85 A CB -0.205 18.814 19.000 0.032 0.000 0.827 85 A HN 0.278 nan 8.150 nan 0.000 0.457 86 L N -0.388 120.976 121.223 0.234 0.000 2.046 86 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 86 L C 2.444 179.457 176.870 0.238 0.000 1.077 86 L CA 0.982 55.948 54.840 0.210 0.000 0.747 86 L CB -0.704 41.456 42.059 0.168 0.000 0.896 86 L HN 0.217 nan 8.230 nan 0.000 0.432 87 V N -0.424 119.676 119.914 0.310 0.000 2.317 87 V HA -0.407 3.713 4.120 -0.000 0.000 0.251 87 V C 2.520 178.832 176.094 0.364 0.000 1.065 87 V CA 2.185 64.709 62.300 0.374 0.000 1.049 87 V CB -0.883 31.197 31.823 0.428 0.000 0.651 87 V HN 0.561 nan 8.190 nan 0.000 0.450 88 H N -1.152 118.025 119.070 0.179 0.000 2.357 88 H HA -0.224 4.332 4.556 0.000 0.000 0.301 88 H C 2.518 177.976 175.328 0.217 0.000 1.082 88 H CA 2.146 58.297 56.048 0.171 0.000 1.342 88 H CB 0.004 29.816 29.762 0.085 0.000 1.389 88 H HN 0.582 nan 8.280 nan 0.000 0.511 89 c N 1.041 119.770 118.600 0.215 0.000 2.432 89 c HA -0.027 4.543 4.570 -0.000 0.000 0.277 89 c C 3.146 177.274 174.090 0.063 0.000 1.249 89 c CA 1.351 57.776 56.329 0.161 0.000 1.725 89 c CB -1.407 41.232 42.510 0.214 0.000 2.028 89 c HN 0.657 nan 8.230 nan 0.000 0.477 90 A N -1.187 121.646 122.820 0.022 0.000 1.940 90 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 90 A C 1.865 179.351 177.584 -0.162 0.000 1.176 90 A CA 1.892 53.802 52.037 -0.211 0.000 0.631 90 A CB -1.040 17.794 19.000 -0.277 0.000 0.814 90 A HN 0.796 nan 8.150 nan 0.000 0.446 91 Y N -2.116 118.197 120.300 0.021 0.000 2.511 91 Y HA 0.026 4.576 4.550 -0.000 0.000 0.279 91 Y C 1.901 177.716 175.900 -0.143 0.000 1.157 91 Y CA 0.532 58.575 58.100 -0.094 0.000 1.300 91 Y CB 0.188 38.359 38.460 -0.483 0.000 1.052 91 Y HN 0.401 nan 8.280 nan 0.000 0.529 92 C N -1.170 118.182 119.300 0.087 0.000 3.580 92 C HA 0.205 4.665 4.460 -0.000 0.000 0.337 92 C C 1.084 176.208 174.990 0.223 0.000 1.412 92 C CA -0.246 58.896 59.018 0.207 0.000 1.797 92 C CB -0.136 27.650 27.740 0.078 0.000 2.470 92 C HN 0.403 nan 8.230 nan 0.000 0.691 93 N N 1.024 119.793 118.700 0.114 0.000 2.401 93 N HA 0.205 4.945 4.740 -0.000 0.000 0.264 93 N C 0.830 176.341 175.510 0.001 0.000 1.238 93 N CA 0.691 53.783 53.050 0.069 0.000 0.889 93 N CB 0.786 39.319 38.487 0.078 0.000 1.196 93 N HN 0.528 nan 8.380 nan 0.000 0.511 94 G N 0.840 109.645 108.800 0.008 0.000 2.333 94 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.296 94 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.296 94 G C 0.932 175.762 174.900 -0.116 0.000 1.059 94 G CA 0.261 45.347 45.100 -0.023 0.000 1.050 94 G HN 0.465 nan 8.290 nan 0.000 0.508 95 G N -1.487 107.163 108.800 -0.250 0.000 2.985 95 G HA2 0.411 4.371 3.960 -0.000 0.000 0.209 95 G HA3 0.411 4.371 3.960 -0.000 0.000 0.209 95 G C 0.247 174.737 174.900 -0.685 0.000 1.165 95 G CA 0.349 45.162 45.100 -0.478 0.000 0.776 95 G HN 0.518 nan 8.290 nan 0.000 0.541 96 Y N -0.401 119.838 120.300 -0.101 0.000 2.545 96 Y HA 0.531 5.081 4.550 -0.000 0.000 0.348 96 Y C -0.845 175.036 175.900 -0.032 0.000 1.002 96 Y CA -1.814 56.228 58.100 -0.097 0.000 1.039 96 Y CB 1.901 40.252 38.460 -0.181 0.000 1.271 96 Y HN -0.156 nan 8.280 nan 0.000 0.467 97 D N 0.628 121.142 120.400 0.189 0.000 2.269 97 D HA 0.299 4.939 4.640 -0.000 0.000 0.244 97 D C -0.868 175.506 176.300 0.124 0.000 0.992 97 D CA -0.664 53.412 54.000 0.126 0.000 0.894 97 D CB 1.443 42.298 40.800 0.093 0.000 1.248 97 D HN 0.453 nan 8.370 nan 0.000 0.468 98 Q N 0.370 120.250 119.800 0.133 0.000 2.304 98 Q HA 0.261 4.601 4.340 -0.000 0.000 0.260 98 Q C -0.343 175.761 176.000 0.174 0.000 0.965 98 Q CA -0.485 55.409 55.803 0.152 0.000 0.898 98 Q CB 1.383 30.224 28.738 0.171 0.000 1.196 98 Q HN 0.204 nan 8.270 nan 0.000 0.402 99 V N 4.894 124.884 119.914 0.126 0.000 2.450 99 V HA -0.086 4.034 4.120 -0.000 0.000 0.281 99 V C 0.616 176.769 176.094 0.098 0.000 1.019 99 V CA 0.385 62.728 62.300 0.073 0.000 1.062 99 V CB -0.266 31.578 31.823 0.034 0.000 0.979 99 V HN 0.932 nan 8.190 nan 0.000 0.477 100 N N 3.054 121.717 118.700 -0.062 0.000 2.997 100 N HA -0.185 4.555 4.740 -0.000 0.000 0.214 100 N C -0.377 174.665 175.510 -0.779 0.000 0.904 100 N CA 1.158 53.965 53.050 -0.405 0.000 1.021 100 N CB -0.960 37.194 38.487 -0.555 0.000 1.040 100 N HN 0.656 nan 8.380 nan 0.000 0.573 101 F N -0.657 119.285 119.950 -0.013 0.000 2.766 101 F HA 0.366 4.893 4.527 -0.000 0.000 0.355 101 F C -1.973 173.827 175.800 -0.001 0.000 1.434 101 F CA -1.342 56.651 58.000 -0.010 0.000 1.139 101 F CB 1.560 40.549 39.000 -0.019 0.000 1.816 101 F HN -0.245 nan 8.300 nan 0.000 0.600 102 P HA -0.169 nan 4.420 nan 0.000 0.216 102 P C 0.880 178.229 177.300 0.082 0.000 1.150 102 P CA 1.602 64.748 63.100 0.075 0.000 0.843 102 P CB 0.286 32.004 31.700 0.030 0.000 0.787 103 D N -1.930 118.522 120.400 0.087 0.000 2.309 103 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 103 D C 0.750 177.097 176.300 0.079 0.000 0.968 103 D CA 0.994 55.037 54.000 0.073 0.000 0.882 103 D CB -0.106 40.735 40.800 0.069 0.000 0.918 103 D HN 0.200 nan 8.370 nan 0.000 0.503 104 Q N 0.437 120.301 119.800 0.107 0.000 2.306 104 Q HA 0.291 4.631 4.340 -0.000 0.000 0.265 104 Q C -0.214 175.846 176.000 0.100 0.000 1.022 104 Q CA -0.446 55.410 55.803 0.090 0.000 0.853 104 Q CB 1.845 30.617 28.738 0.057 0.000 1.327 104 Q HN 0.370 nan 8.270 nan 0.000 0.449 105 E N 0.910 121.174 120.200 0.106 0.000 2.254 105 E HA 0.519 4.869 4.350 -0.000 0.000 0.261 105 E C -0.525 176.181 176.600 0.177 0.000 1.051 105 E CA -0.695 55.779 56.400 0.124 0.000 0.902 105 E CB 1.068 30.828 29.700 0.101 0.000 1.168 105 E HN 0.422 nan 8.360 nan 0.000 0.423 106 I N 1.963 122.649 120.570 0.194 0.000 2.291 106 I HA 0.063 4.233 4.170 -0.000 0.000 0.292 106 I C -0.482 175.788 176.117 0.255 0.000 1.064 106 I CA -0.317 61.135 61.300 0.255 0.000 1.269 106 I CB 0.841 38.975 38.000 0.223 0.000 1.418 106 I HN 0.513 nan 8.210 nan 0.000 0.485 107 Q N 6.147 126.133 119.800 0.309 0.000 2.413 107 Q HA 0.245 4.585 4.340 -0.000 0.000 0.258 107 Q C -0.057 175.925 176.000 -0.031 0.000 1.037 107 Q CA -0.302 55.570 55.803 0.116 0.000 0.764 107 Q CB 1.659 30.423 28.738 0.044 0.000 1.217 107 Q HN 0.547 nan 8.270 nan 0.000 0.490 108 V N 2.995 122.844 119.914 -0.108 0.000 2.427 108 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 108 V C 0.366 176.270 176.094 -0.316 0.000 1.051 108 V CA 1.457 63.572 62.300 -0.308 0.000 1.048 108 V CB -0.721 30.543 31.823 -0.931 0.000 0.666 108 V HN 0.759 nan 8.190 nan 0.000 0.456 109 H N 0.163 119.214 119.070 -0.032 0.000 2.597 109 H HA 0.288 4.844 4.556 -0.000 0.000 0.370 109 H C 0.787 176.073 175.328 -0.069 0.000 1.281 109 H CA -0.163 55.893 56.048 0.013 0.000 1.422 109 H CB -0.084 29.694 29.762 0.026 0.000 1.524 109 H HN 0.205 nan 8.280 nan 0.000 0.607 110 N N 0.609 119.317 118.700 0.015 0.000 2.696 110 N HA -0.193 4.547 4.740 -0.000 0.000 0.256 110 N C -1.079 174.362 175.510 -0.114 0.000 1.031 110 N CA 1.143 54.152 53.050 -0.068 0.000 0.730 110 N CB -1.126 37.335 38.487 -0.043 0.000 0.894 110 N HN 0.748 nan 8.380 nan 0.000 0.544 111 S N -1.804 113.875 115.700 -0.035 0.000 2.688 111 S HA 0.311 4.781 4.470 -0.000 0.000 0.266 111 S C 0.270 175.043 174.600 0.289 0.000 1.061 111 S CA -0.609 57.599 58.200 0.013 0.000 0.844 111 S CB 0.131 63.254 63.200 -0.128 0.000 1.103 111 S HN 0.345 nan 8.310 nan 0.000 0.471 112 W N 0.573 121.958 121.300 0.141 0.000 2.848 112 W HA 0.323 4.983 4.660 -0.000 0.000 0.241 112 W C 0.607 177.407 176.519 0.469 0.000 1.289 112 W CA -0.058 57.436 57.345 0.248 0.000 1.396 112 W CB -1.491 27.931 29.460 -0.063 0.000 1.138 112 W HN 0.469 nan 8.180 nan 0.000 0.677 113 L N -0.070 121.642 121.223 0.814 0.000 2.446 113 L HA 0.072 4.412 4.340 -0.000 0.000 0.219 113 L C 2.265 179.380 176.870 0.409 0.000 1.116 113 L CA 0.599 55.803 54.840 0.607 0.000 0.844 113 L CB -1.057 41.368 42.059 0.611 0.000 0.970 113 L HN -0.061 nan 8.230 nan 0.000 0.457 114 F N 0.296 120.353 119.950 0.178 0.000 1.990 114 F HA -0.322 4.205 4.527 -0.000 0.000 0.297 114 F C 2.209 178.070 175.800 0.101 0.000 1.199 114 F CA 1.870 59.903 58.000 0.056 0.000 1.184 114 F CB -0.986 37.907 39.000 -0.178 0.000 0.956 114 F HN 0.040 nan 8.300 nan 0.000 0.503 115 F N 0.458 120.148 119.950 -0.434 0.000 2.087 115 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 115 F C -0.314 175.303 175.800 -0.305 0.000 1.100 115 F CA 2.410 60.032 58.000 -0.630 0.000 1.226 115 F CB -2.430 35.917 39.000 -1.087 0.000 0.983 115 F HN 0.126 nan 8.300 nan 0.000 0.479 116 P HA -0.181 nan 4.420 nan 0.000 0.218 116 P C 1.664 179.152 177.300 0.313 0.000 1.149 116 P CA 1.227 64.468 63.100 0.234 0.000 0.817 116 P CB -0.213 31.642 31.700 0.257 0.000 0.785 117 F N 0.313 120.224 119.950 -0.065 0.000 2.075 117 F HA -0.218 4.309 4.527 0.000 0.000 0.297 117 F C 2.103 177.674 175.800 -0.381 0.000 1.113 117 F CA 1.882 59.560 58.000 -0.537 0.000 1.218 117 F CB -0.997 37.407 39.000 -0.994 0.000 0.984 117 F HN 0.002 nan 8.300 nan 0.000 0.472 118 H N -0.692 118.267 119.070 -0.185 0.000 2.389 118 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 118 H C 2.283 177.589 175.328 -0.037 0.000 1.081 118 H CA 1.629 57.602 56.048 -0.126 0.000 1.345 118 H CB -0.386 29.308 29.762 -0.114 0.000 1.393 118 H HN 0.236 nan 8.280 nan 0.000 0.520 119 R N 0.283 120.816 120.500 0.056 0.000 2.083 119 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 119 R C 1.484 177.723 176.300 -0.100 0.000 1.137 119 R CA 1.861 57.998 56.100 0.062 0.000 0.951 119 R CB -0.472 29.908 30.300 0.132 0.000 0.851 119 R HN 0.416 nan 8.270 nan 0.000 0.434 120 W N -0.649 120.583 121.300 -0.113 0.000 2.381 120 W HA -0.153 4.507 4.660 -0.000 0.000 0.301 120 W C 2.151 178.410 176.519 -0.433 0.000 1.205 120 W CA 0.643 57.809 57.345 -0.298 0.000 1.285 120 W CB -0.420 28.873 29.460 -0.278 0.000 1.133 120 W HN 0.166 nan 8.180 nan 0.000 0.521 121 Y N 0.909 120.957 120.300 -0.419 0.000 2.181 121 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 121 Y C 1.988 177.920 175.900 0.053 0.000 1.146 121 Y CA 1.636 59.542 58.100 -0.324 0.000 1.164 121 Y CB -0.821 37.402 38.460 -0.395 0.000 0.982 121 Y HN -0.130 nan 8.280 nan 0.000 0.515 122 L N -1.465 119.777 121.223 0.033 0.000 2.240 122 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 122 L C 2.243 179.111 176.870 -0.003 0.000 1.106 122 L CA 1.117 55.972 54.840 0.025 0.000 0.793 122 L CB -1.038 41.037 42.059 0.026 0.000 0.927 122 L HN 0.218 nan 8.230 nan 0.000 0.446 123 Y N 1.024 121.202 120.300 -0.203 0.000 2.128 123 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 123 Y C 2.182 177.916 175.900 -0.277 0.000 1.154 123 Y CA 1.630 59.529 58.100 -0.334 0.000 1.149 123 Y CB -0.308 37.851 38.460 -0.501 0.000 0.976 123 Y HN -0.031 nan 8.280 nan 0.000 0.505 124 F N -2.128 117.796 119.950 -0.043 0.000 2.270 124 F HA -0.050 4.477 4.527 -0.000 0.000 0.295 124 F C 2.220 177.981 175.800 -0.064 0.000 1.087 124 F CA 1.025 58.965 58.000 -0.100 0.000 1.365 124 F CB -1.419 37.583 39.000 0.004 0.000 1.056 124 F HN 0.043 nan 8.300 nan 0.000 0.506 125 Y N 1.253 121.578 120.300 0.042 0.000 2.151 125 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 125 Y C 2.582 178.431 175.900 -0.086 0.000 1.166 125 Y CA 2.240 60.283 58.100 -0.095 0.000 1.163 125 Y CB -0.358 37.937 38.460 -0.274 0.000 0.974 125 Y HN 0.204 nan 8.280 nan 0.000 0.511 126 E N -0.217 120.035 120.200 0.087 0.000 2.208 126 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 126 E C 2.049 178.641 176.600 -0.013 0.000 0.988 126 E CA 0.775 57.208 56.400 0.054 0.000 0.828 126 E CB -0.049 29.623 29.700 -0.047 0.000 0.763 126 E HN 0.469 nan 8.360 nan 0.000 0.478 127 R N -0.148 120.290 120.500 -0.104 0.000 2.240 127 R HA 0.109 4.449 4.340 -0.000 0.000 0.203 127 R C 2.191 178.460 176.300 -0.051 0.000 1.011 127 R CA 0.439 56.479 56.100 -0.100 0.000 1.007 127 R CB 0.109 30.293 30.300 -0.193 0.000 0.911 127 R HN 0.270 nan 8.270 nan 0.000 0.468 128 I N 0.571 121.096 120.570 -0.075 0.000 2.235 128 I HA -0.238 3.932 4.170 -0.000 0.000 0.241 128 I C 2.078 178.112 176.117 -0.138 0.000 1.085 128 I CA 1.101 62.339 61.300 -0.104 0.000 1.378 128 I CB -0.195 37.698 38.000 -0.178 0.000 1.076 128 I HN 0.088 nan 8.210 nan 0.000 0.415 129 L N 0.578 121.698 121.223 -0.173 0.000 1.990 129 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 129 L C 2.729 179.443 176.870 -0.259 0.000 1.072 129 L CA 1.991 56.712 54.840 -0.198 0.000 0.755 129 L CB -1.648 40.366 42.059 -0.075 0.000 0.889 129 L HN 0.366 nan 8.230 nan 0.000 0.432 130 G N 0.195 108.925 108.800 -0.117 0.000 2.476 130 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 130 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 130 G C 1.687 176.534 174.900 -0.087 0.000 1.164 130 G CA 1.158 46.216 45.100 -0.070 0.000 0.768 130 G HN 0.355 nan 8.290 nan 0.000 0.560 131 K N -0.102 120.261 120.400 -0.063 0.000 2.283 131 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 131 K C 2.356 178.919 176.600 -0.063 0.000 1.048 131 K CA 0.473 56.734 56.287 -0.043 0.000 0.948 131 K CB -0.191 32.298 32.500 -0.019 0.000 0.742 131 K HN 0.365 nan 8.250 nan 0.000 0.458 132 L N 1.029 122.191 121.223 -0.101 0.000 2.095 132 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 132 L C 2.285 179.092 176.870 -0.104 0.000 1.080 132 L CA 0.843 55.625 54.840 -0.097 0.000 0.759 132 L CB -0.362 41.629 42.059 -0.114 0.000 0.914 132 L HN 0.292 nan 8.230 nan 0.000 0.439 133 I N -2.847 117.631 120.570 -0.154 0.000 2.928 133 I HA 0.157 4.327 4.170 -0.000 0.000 0.266 133 I C 1.299 177.369 176.117 -0.078 0.000 1.234 133 I CA 0.834 62.051 61.300 -0.138 0.000 1.483 133 I CB -0.612 37.256 38.000 -0.220 0.000 1.097 133 I HN 0.317 nan 8.210 nan 0.000 0.455 134 G N 1.987 110.750 108.800 -0.062 0.000 2.171 134 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.238 134 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.238 134 G C -0.477 174.419 174.900 -0.007 0.000 1.039 134 G CA 0.356 45.440 45.100 -0.026 0.000 0.759 134 G HN 0.655 nan 8.290 nan 0.000 0.501 135 D N -0.866 119.534 120.400 -0.000 0.000 2.575 135 D HA 0.583 5.223 4.640 -0.000 0.000 0.250 135 D C -1.197 175.148 176.300 0.075 0.000 1.279 135 D CA -1.946 52.080 54.000 0.044 0.000 0.925 135 D CB 1.724 42.569 40.800 0.076 0.000 1.261 135 D HN -0.025 nan 8.370 nan 0.000 0.567 136 P HA -0.010 nan 4.420 nan 0.000 0.225 136 P C 0.812 178.155 177.300 0.073 0.000 1.156 136 P CA 0.491 63.627 63.100 0.060 0.000 0.787 136 P CB 0.355 32.079 31.700 0.040 0.000 0.802 137 S N -1.277 114.468 115.700 0.074 0.000 2.507 137 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 137 S C 0.615 175.250 174.600 0.059 0.000 0.988 137 S CA 0.058 58.289 58.200 0.051 0.000 0.944 137 S CB -1.005 62.218 63.200 0.040 0.000 0.762 137 S HN 0.074 nan 8.310 nan 0.000 0.526 138 F N 2.821 122.751 119.950 -0.033 0.000 2.602 138 F HA 0.412 4.939 4.527 -0.000 0.000 0.367 138 F C 0.920 176.678 175.800 -0.069 0.000 1.126 138 F CA 0.104 58.077 58.000 -0.046 0.000 1.321 138 F CB 0.196 39.176 39.000 -0.034 0.000 1.094 138 F HN 0.079 nan 8.300 nan 0.000 0.594 139 G N 5.461 113.816 108.800 -0.742 0.000 2.638 139 G HA2 0.495 4.455 3.960 -0.000 0.000 0.302 139 G HA3 0.495 4.455 3.960 -0.000 0.000 0.302 139 G C -2.103 172.377 174.900 -0.699 0.000 1.365 139 G CA -0.954 43.843 45.100 -0.506 0.000 0.987 139 G HN 0.727 nan 8.290 nan 0.000 0.495 140 L N 3.220 124.221 121.223 -0.371 0.000 2.385 140 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 140 L C -1.937 174.808 176.870 -0.208 0.000 1.106 140 L CA -1.450 53.238 54.840 -0.253 0.000 0.856 140 L CB 0.705 42.750 42.059 -0.023 0.000 1.186 140 L HN 0.213 nan 8.230 nan 0.000 0.453 141 P HA -0.039 nan 4.420 nan 0.000 0.264 141 P C -1.298 176.084 177.300 0.136 0.000 1.179 141 P CA 0.429 63.424 63.100 -0.175 0.000 0.763 141 P CB 0.095 31.648 31.700 -0.244 0.000 0.806 142 F N 0.660 120.680 119.950 0.117 0.000 2.492 142 F HA 0.620 5.147 4.527 0.000 0.000 0.327 142 F C -0.763 175.190 175.800 0.256 0.000 1.079 142 F CA -1.418 56.696 58.000 0.191 0.000 0.967 142 F CB 0.940 40.065 39.000 0.208 0.000 1.169 142 F HN 0.268 nan 8.300 nan 0.000 0.472 143 W N 5.980 127.402 121.300 0.204 0.000 2.360 143 W HA 0.311 4.971 4.660 0.000 0.000 0.344 143 W C -0.275 176.149 176.519 -0.159 0.000 1.025 143 W CA -1.528 55.866 57.345 0.083 0.000 1.480 143 W CB 0.202 29.809 29.460 0.245 0.000 1.350 143 W HN 0.800 nan 8.180 nan 0.000 0.382 144 N N 6.430 125.231 118.700 0.169 0.000 3.127 144 N HA -0.090 4.650 4.740 -0.000 0.000 0.317 144 N C 1.230 176.638 175.510 -0.169 0.000 1.242 144 N CA -0.133 52.912 53.050 -0.008 0.000 1.203 144 N CB -0.135 38.417 38.487 0.108 0.000 1.462 144 N HN 0.683 nan 8.380 nan 0.000 0.546 145 W N 1.075 122.296 121.300 -0.132 0.000 2.825 145 W HA -0.018 4.642 4.660 -0.000 0.000 0.243 145 W C 0.668 177.086 176.519 -0.168 0.000 1.293 145 W CA -0.039 57.136 57.345 -0.284 0.000 1.403 145 W CB -0.314 28.691 29.460 -0.758 0.000 1.134 145 W HN 0.318 nan 8.180 nan 0.000 0.666 146 D N 0.209 120.620 120.400 0.019 0.000 2.348 146 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 146 D C 0.128 176.561 176.300 0.223 0.000 0.998 146 D CA 0.187 54.259 54.000 0.120 0.000 0.873 146 D CB -0.537 40.262 40.800 -0.003 0.000 0.925 146 D HN -0.005 nan 8.370 nan 0.000 0.524 147 N N 0.971 119.755 118.700 0.140 0.000 2.400 147 N HA 0.175 4.915 4.740 -0.000 0.000 0.288 147 N C -2.030 173.524 175.510 0.072 0.000 1.024 147 N CA -2.038 51.096 53.050 0.140 0.000 0.894 147 N CB 2.478 41.038 38.487 0.122 0.000 1.173 147 N HN -0.326 nan 8.380 nan 0.000 0.487 148 P HA -0.082 nan 4.420 nan 0.000 0.216 148 P C 0.761 178.097 177.300 0.059 0.000 1.154 148 P CA 1.401 64.545 63.100 0.074 0.000 0.865 148 P CB 0.102 31.852 31.700 0.084 0.000 0.789 149 G N -1.757 107.082 108.800 0.065 0.000 3.181 149 G HA2 0.157 4.117 3.960 -0.000 0.000 0.219 149 G HA3 0.157 4.117 3.960 -0.000 0.000 0.219 149 G C 1.129 175.978 174.900 -0.086 0.000 1.182 149 G CA 0.489 45.654 45.100 0.108 0.000 0.791 149 G HN 0.397 nan 8.290 nan 0.000 0.537 150 G N -0.077 108.576 108.800 -0.245 0.000 2.945 150 G HA2 0.151 4.111 3.960 -0.000 0.000 0.225 150 G HA3 0.151 4.111 3.960 -0.000 0.000 0.225 150 G C 1.002 176.000 174.900 0.164 0.000 1.046 150 G CA -0.372 44.548 45.100 -0.300 0.000 0.842 150 G HN 0.354 nan 8.290 nan 0.000 0.543 151 M N 2.114 121.788 119.600 0.124 0.000 3.763 151 M HA 0.344 4.824 4.480 -0.000 0.000 0.183 151 M C -0.792 175.600 176.300 0.153 0.000 1.544 151 M CA 0.488 55.872 55.300 0.140 0.000 1.722 151 M CB -0.035 32.585 32.600 0.034 0.000 1.155 151 M HN -0.133 nan 8.290 nan 0.000 0.528 152 V N 1.075 121.171 119.914 0.303 0.000 3.077 152 V HA 0.293 4.413 4.120 -0.000 0.000 0.299 152 V C -1.014 175.183 176.094 0.171 0.000 1.276 152 V CA -1.186 61.258 62.300 0.241 0.000 0.993 152 V CB 3.082 34.998 31.823 0.153 0.000 1.076 152 V HN 0.403 nan 8.190 nan 0.000 0.434 153 L N 7.218 128.496 121.223 0.092 0.000 2.455 153 L HA 0.414 4.754 4.340 -0.000 0.000 0.272 153 L C -2.199 174.429 176.870 -0.403 0.000 1.174 153 L CA -0.543 54.073 54.840 -0.373 0.000 0.869 153 L CB 0.737 42.672 42.059 -0.206 0.000 1.130 153 L HN 0.434 nan 8.230 nan 0.000 0.474 154 P HA -0.059 nan 4.420 nan 0.000 0.255 154 P C -0.007 177.039 177.300 -0.424 0.000 1.173 154 P CA 0.267 63.060 63.100 -0.511 0.000 0.780 154 P CB 0.284 31.480 31.700 -0.841 0.000 0.758 155 D N 4.577 124.897 120.400 -0.132 0.000 2.133 155 D HA -0.264 4.376 4.640 -0.000 0.000 0.192 155 D C 1.451 177.757 176.300 0.010 0.000 1.001 155 D CA 1.713 55.703 54.000 -0.017 0.000 0.844 155 D CB -0.869 39.985 40.800 0.091 0.000 0.944 155 D HN 0.459 nan 8.370 nan 0.000 0.447 156 F N 0.391 120.364 119.950 0.039 0.000 2.449 156 F HA 0.066 4.593 4.527 0.000 0.000 0.299 156 F C 2.235 178.070 175.800 0.058 0.000 1.092 156 F CA 0.234 58.267 58.000 0.054 0.000 1.446 156 F CB -0.780 38.269 39.000 0.081 0.000 1.084 156 F HN -0.088 nan 8.300 nan 0.000 0.567 157 L N 0.560 121.589 121.223 -0.322 0.000 2.072 157 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 157 L C 1.721 178.609 176.870 0.031 0.000 1.079 157 L CA 1.476 56.203 54.840 -0.188 0.000 0.752 157 L CB -0.759 41.115 42.059 -0.308 0.000 0.906 157 L HN 0.195 nan 8.230 nan 0.000 0.436 158 N N 0.378 119.096 118.700 0.031 0.000 2.523 158 N HA -0.109 4.631 4.740 -0.000 0.000 0.208 158 N C -0.182 175.401 175.510 0.123 0.000 1.313 158 N CA 0.078 53.219 53.050 0.152 0.000 0.853 158 N CB -0.266 38.258 38.487 0.062 0.000 1.090 158 N HN 0.104 nan 8.380 nan 0.000 0.463 159 D N -0.552 119.913 120.400 0.109 0.000 2.428 159 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 159 D C 0.899 177.100 176.300 -0.165 0.000 1.123 159 D CA -0.277 53.716 54.000 -0.012 0.000 0.869 159 D CB 0.719 41.547 40.800 0.046 0.000 1.032 159 D HN 0.250 nan 8.370 nan 0.000 0.506 160 S N 1.876 117.265 115.700 -0.519 0.000 2.520 160 S HA -0.191 4.279 4.470 -0.000 0.000 0.249 160 S C 1.302 175.643 174.600 -0.432 0.000 0.983 160 S CA 1.529 59.126 58.200 -1.005 0.000 0.958 160 S CB -0.487 62.231 63.200 -0.803 0.000 0.750 160 S HN 0.497 nan 8.310 nan 0.000 0.527 161 T N -2.474 111.961 114.554 -0.199 0.000 3.132 161 T HA 0.420 4.770 4.350 -0.000 0.000 0.274 161 T C 0.199 174.877 174.700 -0.037 0.000 1.011 161 T CA -0.285 61.759 62.100 -0.094 0.000 0.899 161 T CB 0.305 69.128 68.868 -0.076 0.000 1.089 161 T HN 0.187 nan 8.240 nan 0.000 0.543 162 S N 1.168 116.862 115.700 -0.010 0.000 2.565 162 S HA 0.472 4.941 4.470 -0.000 0.000 0.290 162 S C 1.501 176.115 174.600 0.024 0.000 1.150 162 S CA -0.177 58.034 58.200 0.017 0.000 1.058 162 S CB 1.367 64.600 63.200 0.055 0.000 1.032 162 S HN 0.498 nan 8.310 nan 0.000 0.510 163 S N 3.935 119.612 115.700 -0.038 0.000 2.447 163 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 163 S C 1.501 176.024 174.600 -0.128 0.000 1.006 163 S CA 0.730 58.870 58.200 -0.100 0.000 0.957 163 S CB -0.614 62.493 63.200 -0.155 0.000 0.773 163 S HN 0.714 nan 8.310 nan 0.000 0.507 164 L N -0.453 120.720 121.223 -0.084 0.000 2.552 164 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 164 L C 1.166 178.043 176.870 0.011 0.000 1.146 164 L CA 0.045 54.835 54.840 -0.083 0.000 0.858 164 L CB -0.723 41.294 42.059 -0.069 0.000 0.969 164 L HN 0.280 nan 8.230 nan 0.000 0.451 165 Y N 1.700 121.960 120.300 -0.068 0.000 2.357 165 Y HA 0.221 4.771 4.550 0.000 0.000 0.340 165 Y C -0.090 175.799 175.900 -0.019 0.000 1.260 165 Y CA -0.307 57.769 58.100 -0.040 0.000 1.425 165 Y CB 0.596 39.037 38.460 -0.032 0.000 1.326 165 Y HN -0.033 nan 8.280 nan 0.000 0.580 166 D N 1.264 121.108 120.400 -0.927 0.000 2.726 166 D HA 0.111 4.751 4.640 -0.000 0.000 0.203 166 D C -0.223 175.577 176.300 -0.834 0.000 1.297 166 D CA 0.045 53.694 54.000 -0.585 0.000 0.863 166 D CB 1.033 41.710 40.800 -0.205 0.000 1.669 166 D HN 0.503 nan 8.370 nan 0.000 0.561 167 S N 2.544 117.899 115.700 -0.574 0.000 2.428 167 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 167 S C 0.874 175.374 174.600 -0.166 0.000 1.014 167 S CA 0.093 58.104 58.200 -0.315 0.000 0.957 167 S CB -0.171 62.992 63.200 -0.061 0.000 0.784 167 S HN 0.508 nan 8.310 nan 0.000 0.499 168 N N 2.993 121.616 118.700 -0.128 0.000 2.744 168 N HA 0.243 4.983 4.740 -0.000 0.000 0.290 168 N C -0.384 175.086 175.510 -0.067 0.000 1.206 168 N CA 0.382 53.393 53.050 -0.065 0.000 1.119 168 N CB -0.012 38.460 38.487 -0.025 0.000 1.449 168 N HN 0.488 nan 8.380 nan 0.000 0.514 169 R N 0.435 120.886 120.500 -0.083 0.000 2.680 169 R HA 0.220 4.560 4.340 -0.000 0.000 0.269 169 R C -0.689 175.541 176.300 -0.118 0.000 1.026 169 R CA -0.897 55.151 56.100 -0.087 0.000 0.889 169 R CB 1.255 31.492 30.300 -0.105 0.000 1.241 169 R HN 0.149 nan 8.270 nan 0.000 0.463 170 N N 2.541 121.141 118.700 -0.167 0.000 2.406 170 N HA -0.053 4.687 4.740 -0.000 0.000 0.269 170 N C 0.434 175.765 175.510 -0.299 0.000 1.210 170 N CA 0.379 53.266 53.050 -0.272 0.000 0.966 170 N CB 0.881 39.114 38.487 -0.423 0.000 1.293 170 N HN 0.473 nan 8.380 nan 0.000 0.491 171 Q N 1.387 121.065 119.800 -0.203 0.000 2.522 171 Q HA -0.076 4.264 4.340 -0.000 0.000 0.216 171 Q C 0.602 176.491 176.000 -0.185 0.000 0.986 171 Q CA 0.813 56.525 55.803 -0.151 0.000 0.901 171 Q CB -0.041 28.643 28.738 -0.091 0.000 0.954 171 Q HN 0.463 nan 8.270 nan 0.000 0.502 172 S N -0.895 114.612 115.700 -0.321 0.000 2.556 172 S HA 0.068 4.538 4.470 -0.000 0.000 0.216 172 S C 0.227 174.669 174.600 -0.263 0.000 0.970 172 S CA -0.177 57.847 58.200 -0.293 0.000 0.912 172 S CB 0.081 63.074 63.200 -0.345 0.000 0.790 172 S HN 0.471 nan 8.310 nan 0.000 0.504 173 H N 0.419 119.234 119.070 -0.426 0.000 2.587 173 H HA 0.373 4.929 4.556 -0.000 0.000 0.245 173 H C -0.661 174.384 175.328 -0.471 0.000 1.238 173 H CA -0.406 55.192 56.048 -0.749 0.000 0.963 173 H CB 0.389 29.116 29.762 -1.724 0.000 1.904 173 H HN 0.126 nan 8.280 nan 0.000 0.584 174 L N 0.530 121.704 121.223 -0.082 0.000 2.344 174 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 174 L C -1.366 175.536 176.870 0.054 0.000 1.035 174 L CA -1.964 52.864 54.840 -0.019 0.000 0.807 174 L CB 1.418 43.462 42.059 -0.025 0.000 1.237 174 L HN 0.067 nan 8.230 nan 0.000 0.442 175 P HA -0.296 nan 4.420 nan 0.000 0.245 175 P C -1.708 175.654 177.300 0.104 0.000 0.734 175 P CA 2.155 65.298 63.100 0.072 0.000 1.071 175 P CB -1.305 30.422 31.700 0.045 0.000 0.739 176 P HA 0.034 nan 4.420 nan 0.000 0.237 176 P C 0.055 177.434 177.300 0.131 0.000 1.178 176 P CA 0.529 63.688 63.100 0.099 0.000 0.766 176 P CB 0.053 31.799 31.700 0.075 0.000 0.876 177 V N 1.223 121.241 119.914 0.174 0.000 2.461 177 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 177 V C 0.065 176.360 176.094 0.334 0.000 1.047 177 V CA -0.960 61.484 62.300 0.241 0.000 0.955 177 V CB 0.856 32.837 31.823 0.263 0.000 0.988 177 V HN -0.101 nan 8.190 nan 0.000 0.471 178 V N 5.940 125.981 119.914 0.211 0.000 2.555 178 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 178 V C 0.490 176.485 176.094 -0.165 0.000 1.044 178 V CA -0.097 62.248 62.300 0.075 0.000 1.026 178 V CB 1.225 33.062 31.823 0.023 0.000 0.981 178 V HN 1.207 nan 8.190 nan 0.000 0.480 179 V N 5.010 124.567 119.914 -0.596 0.000 2.540 179 V HA 0.154 4.274 4.120 -0.000 0.000 0.297 179 V C 0.327 175.867 176.094 -0.924 0.000 1.024 179 V CA 0.346 61.699 62.300 -1.578 0.000 1.105 179 V CB 0.896 31.955 31.823 -1.273 0.000 0.938 179 V HN 1.180 nan 8.190 nan 0.000 0.482 180 D N 5.652 125.428 120.400 -1.040 0.000 2.396 180 D HA 0.186 4.826 4.640 -0.000 0.000 0.225 180 D C 0.972 176.987 176.300 -0.475 0.000 1.121 180 D CA -0.191 53.523 54.000 -0.477 0.000 0.853 180 D CB 1.368 42.045 40.800 -0.204 0.000 1.043 180 D HN 0.651 nan 8.370 nan 0.000 0.500 181 L N 2.809 123.810 121.223 -0.369 0.000 2.275 181 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 181 L C 1.937 178.676 176.870 -0.219 0.000 1.119 181 L CA 0.922 55.549 54.840 -0.356 0.000 0.790 181 L CB 0.037 41.919 42.059 -0.294 0.000 0.919 181 L HN 0.454 nan 8.230 nan 0.000 0.443 182 G N -1.785 106.941 108.800 -0.122 0.000 3.591 182 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.282 182 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.282 182 G C -0.145 174.764 174.900 0.016 0.000 1.238 182 G CA -0.411 44.655 45.100 -0.056 0.000 0.993 182 G HN 0.060 nan 8.290 nan 0.000 0.542 183 Y N 2.876 123.103 120.300 -0.122 0.000 2.650 183 Y HA 0.032 4.582 4.550 0.000 0.000 0.331 183 Y C 1.083 176.978 175.900 -0.009 0.000 1.165 183 Y CA -0.626 57.455 58.100 -0.032 0.000 1.473 183 Y CB 0.714 39.184 38.460 0.017 0.000 1.224 183 Y HN 0.404 nan 8.280 nan 0.000 0.533 184 N N 2.765 121.223 118.700 -0.404 0.000 2.177 184 N HA 0.223 4.963 4.740 -0.000 0.000 0.218 184 N C 1.038 176.241 175.510 -0.511 0.000 1.182 184 N CA 0.423 53.264 53.050 -0.350 0.000 0.882 184 N CB 0.701 39.081 38.487 -0.178 0.000 1.052 184 N HN 0.816 nan 8.380 nan 0.000 0.519 185 G N -1.077 107.058 108.800 -1.107 0.000 2.238 185 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 185 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 185 G C 0.001 174.707 174.900 -0.323 0.000 0.996 185 G CA -0.079 44.594 45.100 -0.711 0.000 0.632 185 G HN 0.781 nan 8.290 nan 0.000 0.503 186 A N 0.351 123.039 122.820 -0.220 0.000 2.304 186 A HA 0.662 4.982 4.320 -0.000 0.000 0.323 186 A C -0.806 176.915 177.584 0.229 0.000 1.195 186 A CA -0.296 51.763 52.037 0.037 0.000 0.826 186 A CB 0.893 19.896 19.000 0.005 0.000 1.184 186 A HN 0.106 nan 8.150 nan 0.000 0.496 187 D N 2.432 122.999 120.400 0.278 0.000 2.317 187 D HA 0.394 5.034 4.640 -0.000 0.000 0.252 187 D C 0.747 177.160 176.300 0.188 0.000 1.174 187 D CA 0.575 54.761 54.000 0.311 0.000 0.866 187 D CB 1.124 42.092 40.800 0.280 0.000 1.127 187 D HN 0.617 nan 8.370 nan 0.000 0.467 188 T N -0.552 114.106 114.554 0.174 0.000 2.874 188 T HA 0.275 4.625 4.350 -0.000 0.000 0.281 188 T C 0.162 174.921 174.700 0.099 0.000 0.994 188 T CA -0.946 61.221 62.100 0.112 0.000 1.015 188 T CB 1.308 70.232 68.868 0.093 0.000 1.028 188 T HN 0.049 nan 8.240 nan 0.000 0.523 189 D N 1.281 121.724 120.400 0.073 0.000 2.540 189 D HA 0.386 5.026 4.640 -0.000 0.000 0.251 189 D C -0.535 175.797 176.300 0.053 0.000 1.159 189 D CA -0.528 53.510 54.000 0.063 0.000 0.974 189 D CB -0.191 40.640 40.800 0.052 0.000 0.996 189 D HN 0.650 nan 8.370 nan 0.000 0.512 190 V N 0.398 120.346 119.914 0.057 0.000 2.789 190 V HA 0.718 4.838 4.120 -0.000 0.000 0.311 190 V C 0.386 176.509 176.094 0.048 0.000 1.073 190 V CA -0.824 61.504 62.300 0.046 0.000 0.921 190 V CB 1.212 33.059 31.823 0.041 0.000 1.009 190 V HN 0.327 nan 8.190 nan 0.000 0.426 191 T N 0.435 115.014 114.554 0.041 0.000 2.855 191 T HA 0.111 4.461 4.350 -0.000 0.000 0.314 191 T C 0.683 175.408 174.700 0.041 0.000 1.077 191 T CA 0.497 62.622 62.100 0.041 0.000 1.095 191 T CB 0.367 69.256 68.868 0.036 0.000 0.987 191 T HN 0.781 nan 8.240 nan 0.000 0.546 192 D N 0.674 121.100 120.400 0.044 0.000 2.123 192 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 192 D C 2.075 178.397 176.300 0.035 0.000 0.992 192 D CA 1.285 55.310 54.000 0.042 0.000 0.833 192 D CB -0.337 40.492 40.800 0.049 0.000 0.954 192 D HN 0.648 nan 8.370 nan 0.000 0.455 193 Q N 0.095 119.916 119.800 0.035 0.000 2.152 193 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 193 Q C 1.970 177.988 176.000 0.029 0.000 0.985 193 Q CA 1.455 57.278 55.803 0.032 0.000 0.863 193 Q CB -0.115 28.641 28.738 0.030 0.000 0.904 193 Q HN 0.129 nan 8.270 nan 0.000 0.422 194 Q N -0.469 119.348 119.800 0.028 0.000 2.062 194 Q HA -0.063 4.277 4.340 -0.000 0.000 0.196 194 Q C 1.865 177.877 176.000 0.020 0.000 0.967 194 Q CA 1.511 57.329 55.803 0.025 0.000 0.832 194 Q CB -0.145 28.609 28.738 0.026 0.000 0.899 194 Q HN 0.187 nan 8.270 nan 0.000 0.442 195 R N -0.205 120.306 120.500 0.018 0.000 2.105 195 R HA -0.034 4.306 4.340 -0.000 0.000 0.239 195 R C 1.997 178.292 176.300 -0.008 0.000 1.135 195 R CA 1.531 57.632 56.100 0.001 0.000 0.967 195 R CB -0.411 29.889 30.300 -0.000 0.000 0.861 195 R HN 0.415 nan 8.270 nan 0.000 0.442 196 I N -0.934 119.642 120.570 0.010 0.000 2.233 196 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 196 I C 1.914 178.050 176.117 0.032 0.000 1.093 196 I CA 1.503 62.815 61.300 0.020 0.000 1.380 196 I CB -0.491 37.530 38.000 0.035 0.000 1.067 196 I HN 0.192 nan 8.210 nan 0.000 0.413 197 T N 0.563 115.136 114.554 0.032 0.000 2.635 197 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 197 T C 1.509 176.231 174.700 0.037 0.000 1.040 197 T CA 1.942 64.064 62.100 0.037 0.000 1.156 197 T CB -0.384 68.502 68.868 0.030 0.000 0.863 197 T HN 0.309 nan 8.240 nan 0.000 0.430 198 D N 1.102 121.516 120.400 0.023 0.000 2.123 198 D HA -0.081 4.559 4.640 -0.000 0.000 0.196 198 D C 2.163 178.468 176.300 0.009 0.000 0.992 198 D CA 0.825 54.836 54.000 0.017 0.000 0.833 198 D CB -0.588 40.215 40.800 0.006 0.000 0.954 198 D HN 0.264 nan 8.370 nan 0.000 0.455 199 N N 0.510 119.207 118.700 -0.006 0.000 2.104 199 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 199 N C 2.093 177.613 175.510 0.016 0.000 1.024 199 N CA 0.511 53.544 53.050 -0.027 0.000 0.853 199 N CB -0.476 37.985 38.487 -0.043 0.000 1.008 199 N HN 0.268 nan 8.380 nan 0.000 0.424 200 L N 0.504 121.769 121.223 0.070 0.000 2.056 200 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 200 L C 2.390 179.357 176.870 0.161 0.000 1.078 200 L CA 1.127 56.058 54.840 0.152 0.000 0.749 200 L CB -0.526 41.637 42.059 0.173 0.000 0.901 200 L HN 0.110 nan 8.230 nan 0.000 0.433 201 A N -0.177 122.710 122.820 0.111 0.000 1.972 201 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 201 A C 2.240 179.899 177.584 0.126 0.000 1.169 201 A CA 1.292 53.402 52.037 0.123 0.000 0.635 201 A CB -0.557 18.490 19.000 0.078 0.000 0.810 201 A HN 0.335 nan 8.150 nan 0.000 0.446 202 L N -1.007 120.251 121.223 0.059 0.000 2.044 202 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 202 L C 2.242 179.101 176.870 -0.017 0.000 1.075 202 L CA 1.947 56.794 54.840 0.012 0.000 0.747 202 L CB -0.992 41.045 42.059 -0.038 0.000 0.903 202 L HN 0.288 nan 8.230 nan 0.000 0.435 203 M N -1.067 118.491 119.600 -0.070 0.000 2.108 203 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 203 M C 2.317 178.469 176.300 -0.247 0.000 1.066 203 M CA 1.640 56.757 55.300 -0.304 0.000 1.107 203 M CB -1.512 30.718 32.600 -0.615 0.000 1.356 203 M HN 0.337 nan 8.290 nan 0.000 0.406 204 Y N 0.953 121.257 120.300 0.007 0.000 2.242 204 Y HA -0.209 4.341 4.550 -0.000 0.000 0.291 204 Y C 2.510 178.482 175.900 0.120 0.000 1.137 204 Y CA 2.028 60.258 58.100 0.217 0.000 1.181 204 Y CB -0.259 38.368 38.460 0.278 0.000 0.989 204 Y HN 0.249 nan 8.280 nan 0.000 0.527 205 K N -0.522 119.936 120.400 0.097 0.000 2.097 205 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 205 K C 1.822 178.412 176.600 -0.017 0.000 1.050 205 K CA 1.566 57.869 56.287 0.026 0.000 0.938 205 K CB -0.015 32.528 32.500 0.071 0.000 0.718 205 K HN 0.291 nan 8.250 nan 0.000 0.442 206 Q N -0.450 119.336 119.800 -0.024 0.000 2.269 206 Q HA 0.029 4.369 4.340 -0.000 0.000 0.201 206 Q C 1.845 177.890 176.000 0.074 0.000 0.946 206 Q CA 0.841 56.646 55.803 0.003 0.000 0.877 206 Q CB 0.269 28.989 28.738 -0.029 0.000 0.963 206 Q HN 0.396 nan 8.270 nan 0.000 0.472 207 M N -0.802 118.810 119.600 0.020 0.000 2.516 207 M HA 0.054 4.534 4.480 -0.000 0.000 0.259 207 M C 1.583 177.973 176.300 0.150 0.000 1.146 207 M CA 0.449 55.841 55.300 0.153 0.000 1.122 207 M CB 0.569 33.182 32.600 0.021 0.000 1.341 207 M HN -0.071 nan 8.290 nan 0.000 0.478 208 V N -1.176 118.698 119.914 -0.066 0.000 3.430 208 V HA 0.006 4.126 4.120 -0.000 0.000 0.211 208 V C 2.091 178.102 176.094 -0.139 0.000 1.173 208 V CA 1.071 63.254 62.300 -0.196 0.000 1.310 208 V CB -0.743 30.660 31.823 -0.700 0.000 1.361 208 V HN 0.189 nan 8.190 nan 0.000 0.512 209 T N 1.463 115.884 114.554 -0.222 0.000 2.620 209 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 209 T C 1.076 175.780 174.700 0.007 0.000 1.044 209 T CA 2.461 64.521 62.100 -0.067 0.000 1.161 209 T CB -0.500 68.358 68.868 -0.018 0.000 0.862 209 T HN 0.526 nan 8.240 nan 0.000 0.438 210 N N 0.547 119.264 118.700 0.027 0.000 2.376 210 N HA 0.484 5.224 4.740 -0.000 0.000 0.249 210 N C 0.267 175.847 175.510 0.117 0.000 1.140 210 N CA -0.148 52.937 53.050 0.058 0.000 0.870 210 N CB 0.588 39.100 38.487 0.041 0.000 1.124 210 N HN 0.289 nan 8.380 nan 0.000 0.505 211 A N -0.401 122.522 122.820 0.171 0.000 2.605 211 A HA 0.369 4.689 4.320 -0.000 0.000 0.292 211 A C 1.764 179.584 177.584 0.393 0.000 1.055 211 A CA -0.335 51.907 52.037 0.340 0.000 0.969 211 A CB -0.104 19.191 19.000 0.490 0.000 1.236 211 A HN 0.325 nan 8.150 nan 0.000 0.534 212 G N 0.660 109.579 108.800 0.198 0.000 2.475 212 G HA2 0.020 3.980 3.960 -0.000 0.000 0.220 212 G HA3 0.020 3.980 3.960 -0.000 0.000 0.220 212 G C 0.998 175.993 174.900 0.158 0.000 1.125 212 G CA 1.739 46.915 45.100 0.126 0.000 0.755 212 G HN 0.898 nan 8.290 nan 0.000 0.565 213 T N -4.612 110.072 114.554 0.217 0.000 2.883 213 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 213 T C 1.419 176.279 174.700 0.267 0.000 1.041 213 T CA 0.297 62.508 62.100 0.184 0.000 1.007 213 T CB 1.723 70.634 68.868 0.072 0.000 1.220 213 T HN 0.241 nan 8.240 nan 0.000 0.552 214 A N 0.150 123.011 122.820 0.069 0.000 1.858 214 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 214 A C 2.223 179.669 177.584 -0.230 0.000 1.190 214 A CA 1.991 53.912 52.037 -0.193 0.000 0.617 214 A CB -1.353 17.196 19.000 -0.751 0.000 0.827 214 A HN 1.044 nan 8.150 nan 0.000 0.443 215 E N -0.210 119.889 120.200 -0.169 0.000 2.097 215 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 215 E C 1.873 178.513 176.600 0.067 0.000 1.000 215 E CA 1.319 57.751 56.400 0.054 0.000 0.804 215 E CB -0.230 29.515 29.700 0.076 0.000 0.740 215 E HN 0.609 nan 8.360 nan 0.000 0.454 216 L N -0.346 120.917 121.223 0.066 0.000 2.217 216 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 216 L C 2.151 179.066 176.870 0.075 0.000 1.107 216 L CA 0.646 55.532 54.840 0.076 0.000 0.783 216 L CB -0.141 41.980 42.059 0.104 0.000 0.919 216 L HN 0.258 nan 8.230 nan 0.000 0.442 217 F N -0.523 119.340 119.950 -0.146 0.000 2.453 217 F HA 0.100 4.627 4.527 -0.000 0.000 0.284 217 F C 1.879 177.533 175.800 -0.242 0.000 1.065 217 F CA 0.602 58.402 58.000 -0.335 0.000 1.411 217 F CB 0.245 38.682 39.000 -0.940 0.000 1.131 217 F HN -0.219 nan 8.300 nan 0.000 0.582 218 L N 0.392 121.510 121.223 -0.174 0.000 2.446 218 L HA 0.351 4.691 4.340 -0.000 0.000 0.219 218 L C 0.894 177.892 176.870 0.213 0.000 1.116 218 L CA 0.463 55.310 54.840 0.012 0.000 0.844 218 L CB -0.869 41.271 42.059 0.136 0.000 0.970 218 L HN 0.378 nan 8.230 nan 0.000 0.457 219 G N 0.408 109.300 108.800 0.154 0.000 2.555 219 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 219 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 219 G C -0.728 174.283 174.900 0.185 0.000 1.275 219 G CA -0.918 44.264 45.100 0.135 0.000 0.871 219 G HN -0.034 nan 8.290 nan 0.000 0.603 220 K N 0.001 120.418 120.400 0.029 0.000 2.120 220 K HA 0.600 4.920 4.320 -0.000 0.000 0.245 220 K C 0.900 177.239 176.600 -0.434 0.000 1.024 220 K CA 0.146 56.380 56.287 -0.087 0.000 0.906 220 K CB 0.915 33.353 32.500 -0.103 0.000 1.051 220 K HN 1.227 nan 8.250 nan 0.000 0.491 221 A N 1.478 123.886 122.820 -0.686 0.000 2.488 221 A HA 0.069 4.389 4.320 -0.000 0.000 0.249 221 A C -1.087 175.896 177.584 -1.002 0.000 1.083 221 A CA 0.237 51.359 52.037 -1.526 0.000 0.768 221 A CB -0.241 18.137 19.000 -1.036 0.000 1.017 221 A HN 0.594 nan 8.150 nan 0.000 0.496 222 Y N 2.851 122.320 120.300 -1.385 0.000 2.402 222 Y HA 0.487 5.037 4.550 -0.000 0.000 0.325 222 Y C 0.024 175.897 175.900 -0.045 0.000 1.009 222 Y CA -0.690 57.155 58.100 -0.424 0.000 1.278 222 Y CB 0.882 39.252 38.460 -0.150 0.000 1.105 222 Y HN 0.796 nan 8.280 nan 0.000 0.476 223 R N 2.833 123.166 120.500 -0.279 0.000 2.732 223 R HA 0.821 5.161 4.340 -0.000 0.000 0.278 223 R C -0.312 175.740 176.300 -0.414 0.000 0.976 223 R CA -0.971 55.013 56.100 -0.194 0.000 0.963 223 R CB 1.525 31.766 30.300 -0.098 0.000 1.150 223 R HN 0.787 nan 8.270 nan 0.000 0.478 224 A N 0.730 123.324 122.820 -0.377 0.000 2.624 224 A HA 0.237 4.557 4.320 -0.000 0.000 0.231 224 A C 1.280 178.263 177.584 -1.001 0.000 1.034 224 A CA 1.343 52.983 52.037 -0.660 0.000 0.754 224 A CB -0.638 18.076 19.000 -0.477 0.000 0.953 224 A HN 0.996 nan 8.150 nan 0.000 0.509 225 G N 1.515 109.442 108.800 -1.456 0.000 2.234 225 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 225 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 225 G C 0.030 174.670 174.900 -0.433 0.000 0.987 225 G CA 0.514 44.958 45.100 -1.093 0.000 0.625 225 G HN 0.928 nan 8.290 nan 0.000 0.532 226 D N 1.434 121.586 120.400 -0.414 0.000 2.341 226 D HA 0.566 5.206 4.640 -0.000 0.000 0.245 226 D C 0.999 177.280 176.300 -0.031 0.000 1.106 226 D CA 0.628 54.510 54.000 -0.198 0.000 0.905 226 D CB 1.210 41.900 40.800 -0.183 0.000 1.202 226 D HN 0.700 nan 8.370 nan 0.000 0.426 227 A N 3.219 126.070 122.820 0.051 0.000 2.466 227 A HA 0.287 4.607 4.320 -0.000 0.000 0.238 227 A C -1.915 175.817 177.584 0.246 0.000 1.074 227 A CA -0.735 51.365 52.037 0.105 0.000 0.774 227 A CB -0.379 18.652 19.000 0.053 0.000 1.015 227 A HN 0.400 nan 8.150 nan 0.000 0.498 228 P HA 0.098 nan 4.420 nan 0.000 0.273 228 P C -0.279 176.985 177.300 -0.060 0.000 1.250 228 P CA 0.182 63.334 63.100 0.087 0.000 0.793 228 P CB 0.257 31.997 31.700 0.066 0.000 1.011 229 S N 0.208 115.778 115.700 -0.217 0.000 3.292 229 S HA -0.100 4.370 4.470 -0.000 0.000 0.360 229 S C -1.063 173.459 174.600 -0.131 0.000 0.930 229 S CA 0.360 58.458 58.200 -0.170 0.000 1.317 229 S CB -1.633 61.528 63.200 -0.064 0.000 0.920 229 S HN 0.569 nan 8.310 nan 0.000 0.540 230 P HA 0.175 nan 4.420 nan 0.000 0.225 230 P C 0.751 177.998 177.300 -0.087 0.000 1.156 230 P CA 1.326 64.372 63.100 -0.091 0.000 0.787 230 P CB 0.039 31.693 31.700 -0.077 0.000 0.802 231 G N -0.919 107.821 108.800 -0.099 0.000 2.308 231 G HA2 0.416 4.376 3.960 -0.000 0.000 0.288 231 G HA3 0.416 4.376 3.960 -0.000 0.000 0.288 231 G C -1.394 173.463 174.900 -0.071 0.000 1.722 231 G CA -0.224 44.833 45.100 -0.072 0.000 0.924 231 G HN 0.235 nan 8.290 nan 0.000 0.732 232 A N 0.484 123.258 122.820 -0.078 0.000 2.279 232 A HA 0.965 5.285 4.320 -0.000 0.000 0.303 232 A C 1.101 178.623 177.584 -0.103 0.000 1.108 232 A CA 0.401 52.367 52.037 -0.118 0.000 0.830 232 A CB 0.927 19.834 19.000 -0.155 0.000 1.106 232 A HN 2.069 nan 8.150 nan 0.000 0.493 233 G N -0.734 107.979 108.800 -0.146 0.000 2.563 233 G HA2 0.393 4.353 3.960 -0.000 0.000 0.283 233 G HA3 0.393 4.353 3.960 -0.000 0.000 0.283 233 G C 1.171 175.977 174.900 -0.156 0.000 1.309 233 G CA 0.456 45.475 45.100 -0.134 0.000 1.022 233 G HN 1.300 nan 8.290 nan 0.000 0.501 234 S N -0.890 114.723 115.700 -0.144 0.000 2.371 234 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 234 S C 2.145 176.681 174.600 -0.107 0.000 1.029 234 S CA 0.707 58.857 58.200 -0.084 0.000 0.978 234 S CB -0.152 63.051 63.200 0.006 0.000 0.833 234 S HN 0.294 nan 8.310 nan 0.000 0.466 235 I N 2.335 122.807 120.570 -0.162 0.000 2.286 235 I HA -0.001 4.169 4.170 -0.000 0.000 0.245 235 I C 2.767 178.788 176.117 -0.161 0.000 1.104 235 I CA 1.147 62.395 61.300 -0.086 0.000 1.397 235 I CB -1.298 36.728 38.000 0.043 0.000 1.072 235 I HN 0.475 nan 8.210 nan 0.000 0.417 236 E N 0.257 120.240 120.200 -0.363 0.000 2.153 236 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 236 E C 1.970 178.449 176.600 -0.201 0.000 0.988 236 E CA 1.630 57.648 56.400 -0.636 0.000 0.811 236 E CB 0.272 29.311 29.700 -1.102 0.000 0.746 236 E HN 0.409 nan 8.360 nan 0.000 0.466 237 T N -0.747 113.707 114.554 -0.166 0.000 2.735 237 T HA -0.077 4.273 4.350 -0.000 0.000 0.256 237 T C 1.937 176.596 174.700 -0.069 0.000 1.042 237 T CA 1.383 63.426 62.100 -0.094 0.000 1.147 237 T CB -0.142 68.673 68.868 -0.089 0.000 0.865 237 T HN 0.012 nan 8.240 nan 0.000 0.421 238 S N 0.259 115.913 115.700 -0.077 0.000 2.468 238 S HA 0.130 4.600 4.470 -0.000 0.000 0.226 238 S C -1.050 173.469 174.600 -0.134 0.000 1.051 238 S CA -0.054 58.094 58.200 -0.088 0.000 0.943 238 S CB -0.560 62.595 63.200 -0.075 0.000 0.810 238 S HN 0.253 nan 8.310 nan 0.000 0.509 239 P HA 0.057 nan 4.420 nan 0.000 0.218 239 P C 1.331 178.423 177.300 -0.347 0.000 1.151 239 P CA 0.620 63.530 63.100 -0.317 0.000 0.850 239 P CB -0.198 31.303 31.700 -0.333 0.000 0.801 240 H N 0.214 119.119 119.070 -0.274 0.000 2.457 240 H HA -0.048 4.508 4.556 -0.000 0.000 0.297 240 H C 1.492 176.853 175.328 0.055 0.000 1.092 240 H CA 1.269 57.232 56.048 -0.143 0.000 1.309 240 H CB -0.177 29.475 29.762 -0.184 0.000 1.382 240 H HN 0.096 nan 8.280 nan 0.000 0.535 241 I N 0.208 120.670 120.570 -0.181 0.000 2.731 241 I HA -0.030 4.140 4.170 -0.000 0.000 0.260 241 I C -0.783 175.317 176.117 -0.029 0.000 1.138 241 I CA -0.201 61.028 61.300 -0.118 0.000 1.461 241 I CB -0.579 37.400 38.000 -0.034 0.000 1.128 241 I HN 0.161 nan 8.210 nan 0.000 0.438 242 P HA -0.087 nan 4.420 nan 0.000 0.220 242 P C 1.768 179.070 177.300 0.003 0.000 1.148 242 P CA 1.426 64.558 63.100 0.053 0.000 0.803 242 P CB 0.105 31.788 31.700 -0.028 0.000 0.782 243 I N -1.688 118.694 120.570 -0.313 0.000 2.286 243 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 243 I C 2.451 178.410 176.117 -0.263 0.000 1.104 243 I CA 1.194 62.167 61.300 -0.546 0.000 1.397 243 I CB -0.704 36.494 38.000 -1.337 0.000 1.072 243 I HN 0.084 nan 8.210 nan 0.000 0.417 244 H N 1.120 120.087 119.070 -0.172 0.000 2.387 244 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 244 H C 2.103 177.497 175.328 0.110 0.000 1.090 244 H CA 1.299 57.354 56.048 0.012 0.000 1.332 244 H CB -0.033 29.734 29.762 0.008 0.000 1.386 244 H HN 0.293 nan 8.280 nan 0.000 0.516 245 R N -1.090 119.578 120.500 0.280 0.000 2.299 245 R HA -0.083 4.257 4.340 -0.000 0.000 0.197 245 R C 1.689 178.288 176.300 0.498 0.000 0.971 245 R CA 0.256 56.574 56.100 0.362 0.000 1.030 245 R CB 0.093 30.594 30.300 0.335 0.000 0.932 245 R HN 0.299 nan 8.270 nan 0.000 0.477 246 W N -0.509 120.821 121.300 0.050 0.000 2.574 246 W HA 0.026 4.686 4.660 -0.000 0.000 0.282 246 W C 1.501 178.046 176.519 0.043 0.000 1.197 246 W CA 0.386 57.563 57.345 -0.280 0.000 1.376 246 W CB 0.152 29.284 29.460 -0.547 0.000 1.091 246 W HN -0.290 nan 8.180 nan 0.000 0.569 247 V N 1.015 121.059 119.914 0.216 0.000 2.488 247 V HA 0.083 4.202 4.120 -0.000 0.000 0.246 247 V C 1.643 177.768 176.094 0.052 0.000 1.046 247 V CA 1.182 63.550 62.300 0.114 0.000 1.053 247 V CB -1.606 30.346 31.823 0.215 0.000 0.679 247 V HN 0.107 nan 8.190 nan 0.000 0.458 248 G N 1.268 110.134 108.800 0.110 0.000 2.178 248 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.244 248 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.244 248 G C -0.251 174.659 174.900 0.018 0.000 1.213 248 G CA 0.073 45.222 45.100 0.081 0.000 0.912 248 G HN 0.326 nan 8.290 nan 0.000 0.474 249 D N 3.422 123.819 120.400 -0.005 0.000 2.346 249 D HA 0.102 4.742 4.640 -0.000 0.000 0.260 249 D C -0.621 175.668 176.300 -0.018 0.000 1.252 249 D CA -2.144 51.834 54.000 -0.037 0.000 0.895 249 D CB 1.525 42.304 40.800 -0.034 0.000 1.097 249 D HN 0.162 nan 8.370 nan 0.000 0.489 250 P HA -0.092 nan 4.420 nan 0.000 0.226 250 P C 0.914 178.206 177.300 -0.014 0.000 1.153 250 P CA 0.526 63.617 63.100 -0.014 0.000 0.777 250 P CB 0.372 32.055 31.700 -0.028 0.000 0.794 251 R N -0.903 119.583 120.500 -0.023 0.000 2.237 251 R HA 0.023 4.363 4.340 -0.000 0.000 0.219 251 R C 0.868 177.167 176.300 -0.002 0.000 1.080 251 R CA 0.427 56.517 56.100 -0.016 0.000 0.995 251 R CB -0.445 29.843 30.300 -0.021 0.000 0.875 251 R HN 0.287 nan 8.270 nan 0.000 0.462 252 N N -0.128 118.575 118.700 0.005 0.000 2.493 252 N HA 0.062 4.802 4.740 -0.000 0.000 0.275 252 N C 0.785 176.312 175.510 0.028 0.000 1.186 252 N CA -0.036 53.027 53.050 0.021 0.000 0.978 252 N CB 1.291 39.796 38.487 0.029 0.000 1.184 252 N HN -0.154 nan 8.380 nan 0.000 0.487 253 T N 0.621 115.197 114.554 0.038 0.000 2.595 253 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 253 T C 0.779 175.508 174.700 0.048 0.000 1.058 253 T CA 1.242 63.364 62.100 0.037 0.000 1.166 253 T CB -0.152 68.739 68.868 0.039 0.000 0.863 253 T HN 0.492 nan 8.240 nan 0.000 0.415 254 N N 1.747 120.498 118.700 0.084 0.000 2.455 254 N HA 0.194 4.934 4.740 -0.000 0.000 0.258 254 N C -0.281 175.281 175.510 0.086 0.000 1.158 254 N CA -0.063 53.047 53.050 0.099 0.000 0.893 254 N CB -0.287 38.313 38.487 0.189 0.000 1.173 254 N HN 0.348 nan 8.380 nan 0.000 0.503 255 N N 0.693 119.428 118.700 0.059 0.000 2.708 255 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 255 N C -0.887 174.651 175.510 0.047 0.000 1.097 255 N CA 0.570 53.650 53.050 0.050 0.000 0.710 255 N CB -0.883 37.641 38.487 0.062 0.000 1.032 255 N HN 0.356 nan 8.380 nan 0.000 0.551 256 E N 0.744 120.970 120.200 0.044 0.000 2.892 256 E HA -0.108 4.242 4.350 -0.000 0.000 0.273 256 E C 0.851 177.449 176.600 -0.003 0.000 0.921 256 E CA 1.384 57.789 56.400 0.009 0.000 0.968 256 E CB 0.264 29.977 29.700 0.023 0.000 0.941 256 E HN 0.274 nan 8.360 nan 0.000 0.492 257 D N 0.303 120.675 120.400 -0.048 0.000 5.008 257 D HA -0.229 4.411 4.640 -0.000 0.000 0.133 257 D C 1.143 177.473 176.300 0.051 0.000 0.637 257 D CA 1.211 55.200 54.000 -0.020 0.000 1.064 257 D CB -1.057 39.755 40.800 0.020 0.000 0.704 257 D HN 0.413 nan 8.370 nan 0.000 0.586 258 M N 0.635 120.315 119.600 0.132 0.000 2.267 258 M HA 0.011 4.491 4.480 -0.000 0.000 0.263 258 M C 1.984 178.446 176.300 0.271 0.000 1.063 258 M CA 2.100 57.566 55.300 0.277 0.000 1.090 258 M CB -1.104 31.669 32.600 0.288 0.000 1.392 258 M HN 0.436 nan 8.290 nan 0.000 0.422 259 G N 0.039 108.937 108.800 0.165 0.000 3.124 259 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.212 259 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.212 259 G C 0.054 175.024 174.900 0.117 0.000 1.181 259 G CA -0.002 45.187 45.100 0.149 0.000 0.803 259 G HN 0.496 nan 8.290 nan 0.000 0.529 260 N N -1.699 117.069 118.700 0.113 0.000 2.452 260 N HA 0.322 5.062 4.740 -0.000 0.000 0.277 260 N C 0.448 176.097 175.510 0.232 0.000 1.078 260 N CA -0.717 52.418 53.050 0.142 0.000 0.947 260 N CB 0.767 39.329 38.487 0.125 0.000 1.655 260 N HN -0.216 nan 8.380 nan 0.000 0.490 261 F N 1.752 121.706 119.950 0.006 0.000 2.063 261 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 261 F C 2.134 178.029 175.800 0.157 0.000 1.105 261 F CA 1.853 59.884 58.000 0.051 0.000 1.215 261 F CB -1.136 37.813 39.000 -0.085 0.000 0.972 261 F HN 0.725 nan 8.300 nan 0.000 0.483 262 Y N 0.775 121.233 120.300 0.263 0.000 2.207 262 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 262 Y C 2.158 178.154 175.900 0.159 0.000 1.156 262 Y CA 1.577 59.781 58.100 0.173 0.000 1.182 262 Y CB -1.058 37.459 38.460 0.096 0.000 0.979 262 Y HN 0.049 nan 8.280 nan 0.000 0.521 263 S N -0.312 115.036 115.700 -0.587 0.000 2.523 263 S HA 0.442 4.912 4.470 -0.000 0.000 0.217 263 S C 1.967 176.430 174.600 -0.228 0.000 0.996 263 S CA -0.079 57.797 58.200 -0.540 0.000 0.921 263 S CB -0.186 62.557 63.200 -0.761 0.000 0.829 263 S HN 0.592 nan 8.310 nan 0.000 0.495 264 A N 2.510 125.235 122.820 -0.160 0.000 1.884 264 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 264 A C 2.300 179.568 177.584 -0.526 0.000 1.197 264 A CA 1.876 53.803 52.037 -0.184 0.000 0.637 264 A CB -1.814 17.102 19.000 -0.141 0.000 0.827 264 A HN 0.711 nan 8.150 nan 0.000 0.450 265 G N -1.140 107.112 108.800 -0.914 0.000 2.586 265 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 265 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 265 G C 1.536 176.264 174.900 -0.286 0.000 1.128 265 G CA 0.717 45.281 45.100 -0.893 0.000 0.774 265 G HN 0.650 nan 8.290 nan 0.000 0.543 266 R N -0.166 120.271 120.500 -0.104 0.000 2.090 266 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 266 R C 0.351 176.824 176.300 0.288 0.000 1.110 266 R CA 0.641 56.819 56.100 0.131 0.000 0.973 266 R CB -0.106 30.333 30.300 0.232 0.000 0.869 266 R HN 0.241 nan 8.270 nan 0.000 0.440 267 D N 0.723 121.238 120.400 0.191 0.000 2.264 267 D HA -0.002 4.638 4.640 -0.000 0.000 0.250 267 D C 0.789 177.302 176.300 0.354 0.000 1.113 267 D CA -0.304 53.838 54.000 0.237 0.000 0.871 267 D CB 1.270 42.166 40.800 0.160 0.000 1.167 267 D HN -0.159 nan 8.370 nan 0.000 0.447 268 I N 4.533 125.363 120.570 0.432 0.000 2.454 268 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 268 I C 1.988 178.412 176.117 0.511 0.000 1.156 268 I CA 1.480 63.120 61.300 0.567 0.000 1.433 268 I CB -0.419 37.830 38.000 0.415 0.000 1.082 268 I HN 0.538 nan 8.210 nan 0.000 0.432 269 A N 0.191 123.215 122.820 0.340 0.000 1.997 269 A HA -0.319 4.001 4.320 -0.000 0.000 0.221 269 A C 2.321 180.171 177.584 0.443 0.000 1.172 269 A CA 2.077 54.305 52.037 0.319 0.000 0.645 269 A CB -1.474 17.640 19.000 0.189 0.000 0.813 269 A HN 0.605 nan 8.150 nan 0.000 0.454 270 F N -0.447 119.610 119.950 0.178 0.000 2.095 270 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 270 F C 2.042 177.835 175.800 -0.012 0.000 1.104 270 F CA 2.035 60.073 58.000 0.063 0.000 1.232 270 F CB -0.405 38.438 39.000 -0.262 0.000 0.987 270 F HN 0.319 nan 8.300 nan 0.000 0.475 271 Y N -0.535 119.983 120.300 0.364 0.000 2.242 271 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 271 Y C 2.786 178.820 175.900 0.224 0.000 1.137 271 Y CA 1.359 59.538 58.100 0.130 0.000 1.181 271 Y CB -1.372 37.057 38.460 -0.051 0.000 0.989 271 Y HN 0.154 nan 8.280 nan 0.000 0.527 272 C N -1.047 118.542 119.300 0.480 0.000 2.429 272 C HA -0.208 4.252 4.460 -0.000 0.000 0.277 272 C C 2.697 178.009 174.990 0.537 0.000 1.262 272 C CA 1.477 60.788 59.018 0.488 0.000 1.733 272 C CB -1.308 26.733 27.740 0.502 0.000 2.010 272 C HN 0.629 nan 8.230 nan 0.000 0.483 273 H N -0.623 118.714 119.070 0.445 0.000 2.353 273 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 273 H C 2.046 177.439 175.328 0.108 0.000 1.090 273 H CA 1.393 57.663 56.048 0.369 0.000 1.327 273 H CB -0.313 29.565 29.762 0.194 0.000 1.383 273 H HN 0.591 nan 8.280 nan 0.000 0.508 274 H N -0.413 118.541 119.070 -0.194 0.000 2.524 274 H HA -0.032 4.524 4.556 -0.000 0.000 0.282 274 H C 2.293 177.578 175.328 -0.072 0.000 1.016 274 H CA 0.684 56.533 56.048 -0.332 0.000 1.270 274 H CB 0.496 29.898 29.762 -0.600 0.000 1.394 274 H HN 0.321 nan 8.280 nan 0.000 0.568 275 S N 0.148 115.939 115.700 0.153 0.000 2.345 275 S HA -0.120 4.350 4.470 -0.000 0.000 0.219 275 S C 2.028 176.719 174.600 0.152 0.000 1.031 275 S CA 0.578 58.935 58.200 0.262 0.000 0.984 275 S CB -0.053 63.371 63.200 0.373 0.000 0.874 275 S HN 0.544 nan 8.310 nan 0.000 0.451 276 N N 0.848 119.592 118.700 0.073 0.000 2.309 276 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 276 N C 1.674 177.039 175.510 -0.243 0.000 1.018 276 N CA 0.882 53.787 53.050 -0.242 0.000 0.876 276 N CB -0.032 38.111 38.487 -0.574 0.000 0.972 276 N HN 0.194 nan 8.380 nan 0.000 0.434 277 V N 1.332 121.193 119.914 -0.088 0.000 2.358 277 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 277 V C 2.254 178.401 176.094 0.088 0.000 1.047 277 V CA 1.789 64.063 62.300 -0.043 0.000 1.035 277 V CB -0.471 31.079 31.823 -0.455 0.000 0.658 277 V HN 0.376 nan 8.190 nan 0.000 0.452 278 D N -0.079 120.350 120.400 0.048 0.000 2.144 278 D HA -0.217 4.423 4.640 -0.000 0.000 0.200 278 D C 2.297 178.604 176.300 0.011 0.000 0.978 278 D CA 1.176 55.314 54.000 0.230 0.000 0.833 278 D CB -0.048 40.916 40.800 0.273 0.000 0.961 278 D HN 0.347 nan 8.370 nan 0.000 0.470 279 R N -0.369 119.841 120.500 -0.484 0.000 2.200 279 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 279 R C 2.187 178.276 176.300 -0.351 0.000 1.127 279 R CA 0.831 56.322 56.100 -1.015 0.000 0.989 279 R CB -0.010 29.448 30.300 -1.403 0.000 0.869 279 R HN 0.180 nan 8.270 nan 0.000 0.459 280 M N -0.963 118.609 119.600 -0.048 0.000 2.254 280 M HA -0.149 4.331 4.480 -0.000 0.000 0.265 280 M C 1.726 178.242 176.300 0.359 0.000 1.066 280 M CA 0.834 56.244 55.300 0.183 0.000 1.123 280 M CB -1.034 31.744 32.600 0.296 0.000 1.388 280 M HN 0.297 nan 8.290 nan 0.000 0.425 281 W N 1.916 123.283 121.300 0.111 0.000 2.354 281 W HA -0.124 4.536 4.660 -0.000 0.000 0.315 281 W C 2.266 178.779 176.519 -0.010 0.000 1.206 281 W CA 1.856 59.174 57.345 -0.046 0.000 1.290 281 W CB -1.126 28.214 29.460 -0.199 0.000 1.152 281 W HN 0.154 nan 8.180 nan 0.000 0.489 282 T N 1.191 115.736 114.554 -0.016 0.000 2.720 282 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 282 T C 1.988 176.627 174.700 -0.102 0.000 1.037 282 T CA 2.186 64.178 62.100 -0.180 0.000 1.144 282 T CB -0.365 68.382 68.868 -0.202 0.000 0.864 282 T HN 0.092 nan 8.240 nan 0.000 0.444 283 I N -0.824 119.730 120.570 -0.026 0.000 2.163 283 I HA -0.143 4.027 4.170 -0.000 0.000 0.240 283 I C 2.285 178.417 176.117 0.025 0.000 1.081 283 I CA 1.338 62.649 61.300 0.019 0.000 1.353 283 I CB -0.300 37.785 38.000 0.140 0.000 1.054 283 I HN 0.416 nan 8.210 nan 0.000 0.407 284 W N 1.844 123.033 121.300 -0.186 0.000 2.318 284 W HA -0.303 4.357 4.660 -0.000 0.000 0.313 284 W C 2.598 178.916 176.519 -0.336 0.000 1.221 284 W CA 1.774 58.888 57.345 -0.386 0.000 1.266 284 W CB -0.308 28.521 29.460 -1.051 0.000 1.150 284 W HN 0.118 nan 8.180 nan 0.000 0.496 285 Q N -0.462 119.313 119.800 -0.041 0.000 2.112 285 Q HA -0.357 3.983 4.340 -0.000 0.000 0.206 285 Q C 2.300 178.112 176.000 -0.313 0.000 0.987 285 Q CA 2.412 58.092 55.803 -0.205 0.000 0.858 285 Q CB -0.521 28.092 28.738 -0.208 0.000 0.905 285 Q HN 0.666 nan 8.270 nan 0.000 0.420 286 Q N -0.008 119.650 119.800 -0.236 0.000 2.435 286 Q HA -0.040 4.300 4.340 -0.000 0.000 0.207 286 Q C 0.832 176.698 176.000 -0.224 0.000 0.956 286 Q CA 0.401 56.081 55.803 -0.205 0.000 0.917 286 Q CB 0.005 28.656 28.738 -0.146 0.000 0.997 286 Q HN 0.331 nan 8.270 nan 0.000 0.497 287 L N 1.575 122.623 121.223 -0.292 0.000 2.922 287 L HA 0.441 4.781 4.340 -0.000 0.000 0.244 287 L C 0.231 176.923 176.870 -0.296 0.000 1.324 287 L CA -0.416 54.265 54.840 -0.264 0.000 1.172 287 L CB -0.356 41.561 42.059 -0.237 0.000 1.545 287 L HN 0.281 nan 8.230 nan 0.000 0.438 295 D N -0.869 119.664 120.400 0.222 0.000 2.511 295 D HA 0.180 4.820 4.640 -0.000 0.000 0.276 295 D C -0.468 175.811 176.300 -0.036 0.000 1.220 295 D CA -0.003 54.141 54.000 0.241 0.000 1.077 295 D CB 0.355 41.438 40.800 0.471 0.000 1.126 295 D HN -0.100 nan 8.370 nan 0.000 0.583 296 Y N -0.298 119.779 120.300 -0.371 0.000 2.397 296 Y HA 0.143 4.692 4.550 -0.000 0.000 0.335 296 Y C 1.784 177.677 175.900 -0.011 0.000 1.213 296 Y CA 0.417 58.285 58.100 -0.387 0.000 1.391 296 Y CB 1.168 38.964 38.460 -1.107 0.000 1.293 296 Y HN 0.249 nan 8.280 nan 0.000 0.557 297 T N -0.507 114.207 114.554 0.267 0.000 2.990 297 T HA 0.065 4.415 4.350 -0.000 0.000 0.249 297 T C -0.261 174.598 174.700 0.265 0.000 1.039 297 T CA -0.146 62.102 62.100 0.247 0.000 1.036 297 T CB -0.353 68.614 68.868 0.165 0.000 0.994 297 T HN 0.622 nan 8.240 nan 0.000 0.489 298 D N 2.275 122.853 120.400 0.297 0.000 2.752 298 D HA 0.028 4.668 4.640 -0.000 0.000 0.225 298 D C 1.143 177.580 176.300 0.227 0.000 1.104 298 D CA 0.356 54.520 54.000 0.273 0.000 0.832 298 D CB 0.670 41.693 40.800 0.372 0.000 1.161 298 D HN 0.152 nan 8.370 nan 0.000 0.505 299 S N 1.548 117.352 115.700 0.172 0.000 2.419 299 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 299 S C 1.248 175.910 174.600 0.102 0.000 1.016 299 S CA 0.670 58.944 58.200 0.123 0.000 0.974 299 S CB 0.021 63.277 63.200 0.093 0.000 0.786 299 S HN 0.485 nan 8.310 nan 0.000 0.492 300 D N -0.255 120.235 120.400 0.151 0.000 2.264 300 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 300 D C 1.237 177.595 176.300 0.097 0.000 0.966 300 D CA 0.497 54.597 54.000 0.167 0.000 0.864 300 D CB -0.053 40.916 40.800 0.281 0.000 0.933 300 D HN 0.568 nan 8.370 nan 0.000 0.499 301 W N 0.950 122.024 121.300 -0.377 0.000 2.539 301 W HA 0.084 4.744 4.660 -0.000 0.000 0.299 301 W C 1.915 178.176 176.519 -0.430 0.000 1.165 301 W CA 0.477 57.247 57.345 -0.958 0.000 1.400 301 W CB -0.563 28.008 29.460 -1.481 0.000 1.123 301 W HN -0.175 nan 8.180 nan 0.000 0.533 302 L N 1.346 122.509 121.223 -0.100 0.000 2.081 302 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 302 L C 1.829 178.588 176.870 -0.184 0.000 1.080 302 L CA 1.562 56.297 54.840 -0.175 0.000 0.754 302 L CB -0.934 41.140 42.059 0.025 0.000 0.893 302 L HN 0.106 nan 8.230 nan 0.000 0.433 303 N N 0.038 118.667 118.700 -0.119 0.000 2.412 303 N HA 0.104 4.844 4.740 -0.000 0.000 0.184 303 N C 0.711 176.119 175.510 -0.170 0.000 1.101 303 N CA 0.394 53.379 53.050 -0.109 0.000 0.881 303 N CB 0.114 38.574 38.487 -0.045 0.000 0.969 303 N HN 0.193 nan 8.380 nan 0.000 0.459 304 A N 0.856 123.534 122.820 -0.237 0.000 2.555 304 A HA 0.269 4.589 4.320 -0.000 0.000 0.233 304 A C 0.424 177.723 177.584 -0.475 0.000 1.060 304 A CA 0.627 52.479 52.037 -0.309 0.000 0.759 304 A CB 0.209 19.009 19.000 -0.333 0.000 0.995 304 A HN 0.112 nan 8.150 nan 0.000 0.506 305 T N 0.867 115.094 114.554 -0.545 0.000 2.903 305 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 305 T C -1.143 173.150 174.700 -0.679 0.000 1.093 305 T CA -0.093 61.661 62.100 -0.575 0.000 1.002 305 T CB 0.786 69.488 68.868 -0.278 0.000 1.127 305 T HN 0.412 nan 8.240 nan 0.000 0.488 306 F N 0.864 120.747 119.950 -0.111 0.000 2.640 306 F HA 0.782 5.309 4.527 -0.000 0.000 0.324 306 F C -0.613 175.034 175.800 -0.254 0.000 1.077 306 F CA -1.421 56.484 58.000 -0.158 0.000 0.965 306 F CB 1.461 40.365 39.000 -0.160 0.000 1.351 306 F HN 0.348 nan 8.300 nan 0.000 0.487 307 L N 1.513 122.640 121.223 -0.160 0.000 2.381 307 L HA 0.749 5.089 4.340 -0.000 0.000 0.274 307 L C -1.942 174.609 176.870 -0.531 0.000 0.988 307 L CA -0.190 54.494 54.840 -0.260 0.000 0.824 307 L CB 1.251 43.191 42.059 -0.198 0.000 1.263 307 L HN 0.532 nan 8.230 nan 0.000 0.410 308 F N 2.581 122.419 119.950 -0.187 0.000 2.650 308 F HA 0.481 5.008 4.527 0.000 0.000 0.320 308 F C -1.113 174.396 175.800 -0.485 0.000 1.091 308 F CA -0.559 57.286 58.000 -0.258 0.000 0.962 308 F CB 1.641 40.366 39.000 -0.458 0.000 1.363 308 F HN 0.202 nan 8.300 nan 0.000 0.482 309 Y N 1.488 121.737 120.300 -0.086 0.000 2.331 309 Y HA 0.286 4.836 4.550 -0.000 0.000 0.338 309 Y C 0.110 175.812 175.900 -0.330 0.000 0.976 309 Y CA -0.908 57.107 58.100 -0.142 0.000 1.137 309 Y CB 0.805 39.260 38.460 -0.008 0.000 1.172 309 Y HN 0.512 nan 8.280 nan 0.000 0.478 310 D N 0.891 121.145 120.400 -0.243 0.000 2.451 310 D HA 0.032 4.672 4.640 -0.000 0.000 0.259 310 D C 0.686 177.037 176.300 0.085 0.000 1.201 310 D CA -0.430 53.471 54.000 -0.164 0.000 1.028 310 D CB 0.686 41.483 40.800 -0.004 0.000 1.095 310 D HN 0.560 nan 8.370 nan 0.000 0.539 311 E N -0.202 120.097 120.200 0.165 0.000 2.209 311 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 311 E C 0.916 177.566 176.600 0.085 0.000 0.993 311 E CA 1.487 57.948 56.400 0.102 0.000 0.819 311 E CB -0.791 28.959 29.700 0.083 0.000 0.745 311 E HN 0.567 nan 8.360 nan 0.000 0.477 312 N N -0.487 118.277 118.700 0.106 0.000 2.336 312 N HA 0.176 4.916 4.740 -0.000 0.000 0.189 312 N C 0.837 176.405 175.510 0.097 0.000 1.113 312 N CA 0.270 53.376 53.050 0.093 0.000 0.858 312 N CB 0.781 39.330 38.487 0.103 0.000 0.970 312 N HN 0.361 nan 8.380 nan 0.000 0.471 313 G N 0.087 108.960 108.800 0.122 0.000 2.284 313 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.230 313 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.230 313 G C 0.153 175.198 174.900 0.243 0.000 1.021 313 G CA -0.387 44.818 45.100 0.176 0.000 0.619 313 G HN 0.225 nan 8.290 nan 0.000 0.510 314 Q N 1.337 121.214 119.800 0.128 0.000 2.315 314 Q HA 0.522 4.862 4.340 -0.000 0.000 0.289 314 Q C 0.660 176.595 176.000 -0.109 0.000 1.044 314 Q CA 0.804 56.638 55.803 0.053 0.000 0.920 314 Q CB 0.989 29.761 28.738 0.058 0.000 1.214 314 Q HN 0.977 nan 8.270 nan 0.000 0.392 315 A N 3.127 125.791 122.820 -0.260 0.000 2.366 315 A HA 0.468 4.788 4.320 -0.000 0.000 0.272 315 A C -0.624 176.780 177.584 -0.300 0.000 1.135 315 A CA -0.401 51.285 52.037 -0.584 0.000 0.804 315 A CB 0.857 19.522 19.000 -0.559 0.000 1.064 315 A HN 0.468 nan 8.150 nan 0.000 0.499 316 V N 3.188 122.911 119.914 -0.318 0.000 2.760 316 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 316 V C -0.468 175.537 176.094 -0.148 0.000 1.077 316 V CA -0.829 61.368 62.300 -0.172 0.000 0.910 316 V CB 2.066 33.790 31.823 -0.165 0.000 1.008 316 V HN 0.933 nan 8.190 nan 0.000 0.424 317 K N 4.329 124.688 120.400 -0.069 0.000 2.263 317 K HA 0.683 5.003 4.320 -0.000 0.000 0.272 317 K C -1.351 175.208 176.600 -0.069 0.000 1.033 317 K CA -0.337 55.903 56.287 -0.078 0.000 0.884 317 K CB 1.657 34.118 32.500 -0.066 0.000 1.107 317 K HN 0.521 nan 8.250 nan 0.000 0.460 318 V N 5.161 124.974 119.914 -0.168 0.000 2.628 318 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 318 V C -0.606 175.263 176.094 -0.374 0.000 1.045 318 V CA -0.811 61.251 62.300 -0.397 0.000 0.905 318 V CB 1.825 33.145 31.823 -0.838 0.000 0.997 318 V HN 0.800 nan 8.190 nan 0.000 0.436 319 R N 4.733 125.087 120.500 -0.244 0.000 2.562 319 R HA 0.588 4.928 4.340 -0.000 0.000 0.298 319 R C 0.498 176.830 176.300 0.053 0.000 0.961 319 R CA -0.801 55.214 56.100 -0.143 0.000 0.881 319 R CB 1.481 31.726 30.300 -0.091 0.000 1.159 319 R HN 0.553 nan 8.270 nan 0.000 0.450 320 I N 2.179 122.711 120.570 -0.064 0.000 2.185 320 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 320 I C 2.375 178.454 176.117 -0.065 0.000 1.088 320 I CA 2.194 63.475 61.300 -0.031 0.000 1.347 320 I CB -0.685 37.001 38.000 -0.522 0.000 1.041 320 I HN 1.069 nan 8.210 nan 0.000 0.415 321 G N 0.742 109.468 108.800 -0.123 0.000 2.545 321 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.222 321 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.222 321 G C 1.119 176.039 174.900 0.033 0.000 1.126 321 G CA 1.512 46.577 45.100 -0.059 0.000 0.754 321 G HN 0.373 nan 8.290 nan 0.000 0.583 322 D N 0.182 120.676 120.400 0.156 0.000 2.234 322 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 322 D C 2.540 178.858 176.300 0.029 0.000 0.962 322 D CA 1.122 55.225 54.000 0.172 0.000 0.855 322 D CB -0.218 40.806 40.800 0.373 0.000 0.951 322 D HN 0.448 nan 8.370 nan 0.000 0.500 323 S N 0.289 116.010 115.700 0.035 0.000 2.859 323 S HA 0.076 4.546 4.470 -0.000 0.000 0.245 323 S C 1.300 175.804 174.600 -0.159 0.000 1.008 323 S CA -0.226 57.790 58.200 -0.306 0.000 1.089 323 S CB -0.237 62.661 63.200 -0.503 0.000 0.798 323 S HN 0.028 nan 8.310 nan 0.000 0.477 324 L N 0.901 122.033 121.223 -0.151 0.000 2.354 324 L HA 0.366 4.706 4.340 -0.000 0.000 0.212 324 L C 0.680 177.327 176.870 -0.373 0.000 1.091 324 L CA 1.040 55.750 54.840 -0.217 0.000 0.828 324 L CB -0.740 41.294 42.059 -0.043 0.000 0.973 324 L HN 0.475 nan 8.230 nan 0.000 0.461 325 D N -0.326 119.893 120.400 -0.302 0.000 2.425 325 D HA 0.088 4.728 4.640 -0.000 0.000 0.240 325 D C 0.757 176.836 176.300 -0.367 0.000 1.080 325 D CA -0.122 53.692 54.000 -0.310 0.000 0.836 325 D CB 1.463 42.136 40.800 -0.212 0.000 1.125 325 D HN 0.220 nan 8.370 nan 0.000 0.525 326 N N 2.600 121.022 118.700 -0.464 0.000 2.216 326 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 326 N C 1.372 176.533 175.510 -0.583 0.000 1.017 326 N CA 0.898 53.513 53.050 -0.726 0.000 0.861 326 N CB 0.042 37.925 38.487 -1.007 0.000 0.986 326 N HN 0.359 nan 8.380 nan 0.000 0.428 327 Q N 0.356 119.933 119.800 -0.372 0.000 2.084 327 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 327 Q C 1.695 177.589 176.000 -0.176 0.000 0.978 327 Q CA 1.235 56.896 55.803 -0.235 0.000 0.844 327 Q CB -0.215 28.421 28.738 -0.170 0.000 0.898 327 Q HN 0.301 nan 8.270 nan 0.000 0.426 328 K N 0.909 121.200 120.400 -0.182 0.000 2.209 328 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 328 K C 1.721 178.253 176.600 -0.113 0.000 1.048 328 K CA 1.032 57.241 56.287 -0.129 0.000 0.940 328 K CB -0.023 32.400 32.500 -0.128 0.000 0.729 328 K HN 0.164 nan 8.250 nan 0.000 0.451 329 M N -1.271 118.228 119.600 -0.168 0.000 2.618 329 M HA 0.139 4.619 4.480 -0.000 0.000 0.240 329 M C 0.695 177.080 176.300 0.141 0.000 1.123 329 M CA 0.733 55.986 55.300 -0.078 0.000 1.060 329 M CB 0.379 32.857 32.600 -0.203 0.000 1.535 329 M HN 0.319 nan 8.290 nan 0.000 0.507 330 G N 1.486 110.309 108.800 0.037 0.000 2.149 330 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.235 330 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.235 330 G C -0.442 174.544 174.900 0.144 0.000 1.018 330 G CA 0.407 45.559 45.100 0.087 0.000 0.728 330 G HN 0.652 nan 8.290 nan 0.000 0.508 331 Y N -1.624 118.641 120.300 -0.057 0.000 2.638 331 Y HA 0.777 5.327 4.550 -0.000 0.000 0.335 331 Y C -0.726 175.084 175.900 -0.151 0.000 1.155 331 Y CA -1.215 56.815 58.100 -0.116 0.000 1.046 331 Y CB 1.110 39.488 38.460 -0.137 0.000 1.303 331 Y HN 0.571 nan 8.280 nan 0.000 0.460 332 K N 0.552 120.940 120.400 -0.020 0.000 2.597 332 K HA 0.481 4.801 4.320 -0.000 0.000 0.282 332 K C -1.871 174.613 176.600 -0.193 0.000 0.975 332 K CA -0.950 55.270 56.287 -0.112 0.000 0.867 332 K CB 1.554 34.013 32.500 -0.067 0.000 1.465 332 K HN 0.621 nan 8.250 nan 0.000 0.417 333 Y N 0.480 120.796 120.300 0.026 0.000 2.455 333 Y HA 0.567 5.117 4.550 0.000 0.000 0.398 333 Y C 0.546 176.502 175.900 0.094 0.000 1.386 333 Y CA -0.070 58.029 58.100 -0.000 0.000 1.816 333 Y CB 0.588 38.857 38.460 -0.319 0.000 1.740 333 Y HN 0.789 nan 8.280 nan 0.000 0.612 334 A N -0.129 122.916 122.820 0.375 0.000 2.386 334 A HA 0.600 4.920 4.320 -0.000 0.000 0.311 334 A C -1.061 176.673 177.584 0.250 0.000 1.068 334 A CA -1.176 51.032 52.037 0.284 0.000 0.743 334 A CB 0.845 20.013 19.000 0.280 0.000 1.258 334 A HN 0.531 nan 8.150 nan 0.000 0.429 335 K N 1.799 122.281 120.400 0.137 0.000 2.405 335 K HA 0.236 4.556 4.320 -0.000 0.000 0.273 335 K C -0.139 176.536 176.600 0.125 0.000 1.116 335 K CA 1.314 57.659 56.287 0.097 0.000 1.155 335 K CB -0.378 32.152 32.500 0.050 0.000 0.858 335 K HN 0.766 nan 8.250 nan 0.000 0.477 336 T N 2.486 117.121 114.554 0.134 0.000 2.956 336 T HA 0.449 4.799 4.350 -0.000 0.000 0.312 336 T C -2.671 172.083 174.700 0.090 0.000 1.151 336 T CA -1.897 60.294 62.100 0.151 0.000 1.024 336 T CB 1.537 70.570 68.868 0.274 0.000 1.140 336 T HN 0.238 nan 8.240 nan 0.000 0.473 337 P HA 0.176 nan 4.420 nan 0.000 0.267 337 P C -0.653 176.633 177.300 -0.022 0.000 1.200 337 P CA -0.486 62.619 63.100 0.008 0.000 0.772 337 P CB 0.550 32.266 31.700 0.027 0.000 0.855 338 L N 4.465 125.583 121.223 -0.175 0.000 2.825 338 L HA 0.184 4.524 4.340 -0.000 0.000 0.236 338 L C -1.106 175.470 176.870 -0.489 0.000 1.301 338 L CA -1.583 52.974 54.840 -0.471 0.000 0.977 338 L CB 0.229 41.827 42.059 -0.769 0.000 1.300 338 L HN 0.287 nan 8.230 nan 0.000 0.486 339 P HA -0.209 nan 4.420 nan 0.000 0.219 339 P C 1.419 178.710 177.300 -0.016 0.000 1.144 339 P CA 1.472 64.538 63.100 -0.056 0.000 0.806 339 P CB -0.111 31.626 31.700 0.062 0.000 0.771 340 W N -1.053 120.282 121.300 0.058 0.000 3.180 340 W HA 0.273 4.933 4.660 -0.000 0.000 0.254 340 W C 0.409 177.001 176.519 0.122 0.000 1.318 340 W CA -0.540 56.856 57.345 0.085 0.000 1.608 340 W CB -1.154 28.383 29.460 0.128 0.000 1.124 340 W HN -0.133 nan 8.180 nan 0.000 0.694 341 L N 0.000 121.048 121.223 -0.291 0.000 2.949 341 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 341 L CA 0.000 54.716 54.840 -0.207 0.000 0.813 341 L CB 0.000 41.728 42.059 -0.551 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502