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 3gai_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIYTKNGDKG QTRIIGKQIL YKNDPRVAAY GEVDELNSWV GYTKSLINSH DATA SEQUENCE TQVLSNELEE IQQLLFDCGH DLATPADDER HSFKFKQEQP TVWLEEKIDN DATA SEQUENCE YTQVVPAVKK AILPGGTQLA SALHVARTIT RRAERQIVQL MREEQINQDV DATA SEQUENCE LIFINRLSDY FFAAARYANY LEQQPDMLYR N 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.461 176.600 -0.231 0.000 0.988 2 K CA 0.000 56.093 56.287 -0.323 0.000 0.838 2 K CB 0.000 32.026 32.500 -0.789 0.000 1.064 3 I N -1.186 119.324 120.570 -0.100 0.000 2.676 3 I HA -0.059 4.111 4.170 0.001 0.000 0.259 3 I C 0.474 176.631 176.117 0.067 0.000 1.194 3 I CA 0.673 61.983 61.300 0.017 0.000 1.473 3 I CB -0.338 37.716 38.000 0.090 0.000 1.096 3 I HN 0.474 nan 8.210 nan 0.000 0.443 4 Y N 1.458 121.771 120.300 0.022 0.000 2.425 4 Y HA 0.538 5.088 4.550 0.001 0.000 0.347 4 Y C 1.432 177.343 175.900 0.017 0.000 0.976 4 Y CA -0.568 57.544 58.100 0.020 0.000 1.190 4 Y CB 0.381 38.852 38.460 0.018 0.000 1.136 4 Y HN 0.058 nan 8.280 nan 0.000 0.517 5 T N -0.898 113.702 114.554 0.077 0.000 3.037 5 T HA 0.115 4.466 4.350 0.001 0.000 0.252 5 T C 0.843 175.583 174.700 0.067 0.000 1.073 5 T CA 0.354 62.468 62.100 0.022 0.000 1.091 5 T CB -0.277 68.598 68.868 0.011 0.000 0.935 5 T HN 0.826 nan 8.240 nan 0.000 0.488 6 K N 0.190 120.656 120.400 0.110 0.000 3.547 6 K HA -0.202 4.118 4.320 0.001 0.000 0.309 6 K C 0.669 177.301 176.600 0.054 0.000 1.324 6 K CA 0.964 57.306 56.287 0.091 0.000 0.988 6 K CB -1.937 30.620 32.500 0.096 0.000 1.261 6 K HN 0.324 nan 8.250 nan 0.000 0.444 7 N N 0.526 119.250 118.700 0.041 0.000 2.443 7 N HA -0.073 4.668 4.740 0.001 0.000 0.184 7 N C 1.623 177.145 175.510 0.020 0.000 1.037 7 N CA 1.597 54.661 53.050 0.024 0.000 0.896 7 N CB -0.089 38.407 38.487 0.015 0.000 0.959 7 N HN 0.529 nan 8.380 nan 0.000 0.442 8 G N -0.378 108.441 108.800 0.032 0.000 3.141 8 G HA2 -0.042 3.918 3.960 0.001 0.000 0.218 8 G HA3 -0.042 3.918 3.960 0.001 0.000 0.218 8 G C 0.769 175.689 174.900 0.033 0.000 1.170 8 G CA -0.171 44.946 45.100 0.029 0.000 0.769 8 G HN 0.076 nan 8.290 nan 0.000 0.546 9 D N 0.767 121.187 120.400 0.034 0.000 2.310 9 D HA -0.001 4.639 4.640 0.001 0.000 0.212 9 D C 1.880 178.200 176.300 0.034 0.000 0.965 9 D CA 0.812 54.833 54.000 0.034 0.000 0.879 9 D CB 0.223 41.043 40.800 0.034 0.000 0.921 9 D HN 0.314 nan 8.370 nan 0.000 0.510 10 K N -0.840 119.581 120.400 0.035 0.000 2.440 10 K HA 0.308 4.629 4.320 0.001 0.000 0.206 10 K C 0.763 177.408 176.600 0.076 0.000 1.025 10 K CA 0.178 56.494 56.287 0.048 0.000 1.135 10 K CB 1.268 33.793 32.500 0.041 0.000 0.856 10 K HN 0.040 nan 8.250 nan 0.000 0.502 11 G N 1.491 110.331 108.800 0.066 0.000 2.141 11 G HA2 -0.255 3.706 3.960 0.001 0.000 0.231 11 G HA3 -0.255 3.706 3.960 0.001 0.000 0.231 11 G C -0.218 174.741 174.900 0.099 0.000 0.984 11 G CA -0.207 44.957 45.100 0.106 0.000 0.660 11 G HN 0.338 nan 8.290 nan 0.000 0.525 12 Q N -0.533 119.263 119.800 -0.006 0.000 2.351 12 Q HA 0.797 5.137 4.340 0.001 0.000 0.273 12 Q C -0.293 175.680 176.000 -0.046 0.000 1.077 12 Q CA -0.293 55.446 55.803 -0.107 0.000 0.843 12 Q CB 2.477 31.069 28.738 -0.243 0.000 1.367 12 Q HN 0.195 nan 8.270 nan 0.000 0.449 13 T N -0.280 114.248 114.554 -0.043 0.000 2.762 13 T HA 0.480 4.831 4.350 0.001 0.000 0.301 13 T C -1.613 173.089 174.700 0.003 0.000 1.299 13 T CA -0.657 61.442 62.100 -0.001 0.000 1.005 13 T CB 1.398 70.284 68.868 0.029 0.000 1.377 13 T HN 0.473 nan 8.240 nan 0.000 0.504 14 R N 1.290 121.806 120.500 0.026 0.000 2.664 14 R HA 0.698 5.039 4.340 0.001 0.000 0.286 14 R C 0.136 176.464 176.300 0.047 0.000 0.967 14 R CA -0.786 55.326 56.100 0.019 0.000 0.933 14 R CB 1.470 31.771 30.300 0.001 0.000 1.146 14 R HN 0.667 nan 8.270 nan 0.000 0.468 15 I N -1.255 119.327 120.570 0.021 0.000 3.501 15 I HA 0.468 4.638 4.170 0.001 0.000 0.297 15 I C 0.116 176.156 176.117 -0.127 0.000 1.199 15 I CA -1.070 60.219 61.300 -0.018 0.000 0.987 15 I CB 0.749 38.760 38.000 0.018 0.000 1.365 15 I HN 0.413 nan 8.210 nan 0.000 0.574 16 I N 1.653 122.079 120.570 -0.240 0.000 2.618 16 I HA 0.194 4.365 4.170 0.001 0.000 0.284 16 I C 1.265 177.134 176.117 -0.414 0.000 1.146 16 I CA 1.371 62.447 61.300 -0.375 0.000 1.425 16 I CB 0.535 38.242 38.000 -0.489 0.000 1.383 16 I HN 1.059 nan 8.210 nan 0.000 0.562 17 G N 4.670 113.185 108.800 -0.475 0.000 2.213 17 G HA2 -0.299 3.662 3.960 0.001 0.000 0.236 17 G HA3 -0.299 3.662 3.960 0.001 0.000 0.236 17 G C 0.721 175.590 174.900 -0.051 0.000 0.991 17 G CA 0.212 45.198 45.100 -0.190 0.000 0.629 17 G HN 0.710 nan 8.290 nan 0.000 0.517 18 K N -1.438 118.918 120.400 -0.072 0.000 3.533 18 K HA -0.150 4.171 4.320 0.001 0.000 0.289 18 K C 0.522 177.109 176.600 -0.022 0.000 1.317 18 K CA 1.289 57.556 56.287 -0.032 0.000 0.967 18 K CB -1.141 31.353 32.500 -0.009 0.000 1.323 18 K HN 0.550 nan 8.250 nan 0.000 0.477 19 Q N 0.838 120.625 119.800 -0.022 0.000 2.386 19 Q HA 0.172 4.513 4.340 0.001 0.000 0.282 19 Q C 0.456 176.445 176.000 -0.018 0.000 1.050 19 Q CA 0.704 56.498 55.803 -0.015 0.000 0.918 19 Q CB 0.431 29.165 28.738 -0.007 0.000 1.266 19 Q HN 0.301 nan 8.270 nan 0.000 0.423 20 I N 3.273 123.824 120.570 -0.031 0.000 2.353 20 I HA 0.333 4.504 4.170 0.001 0.000 0.293 20 I C -0.038 176.036 176.117 -0.072 0.000 0.992 20 I CA -0.338 60.928 61.300 -0.057 0.000 1.268 20 I CB 0.757 38.707 38.000 -0.084 0.000 1.387 20 I HN 0.249 nan 8.210 nan 0.000 0.478 21 L N 5.377 126.558 121.223 -0.070 0.000 2.350 21 L HA 0.481 4.821 4.340 0.001 0.000 0.260 21 L C -0.952 175.856 176.870 -0.103 0.000 1.015 21 L CA -1.020 53.789 54.840 -0.052 0.000 0.821 21 L CB 1.890 43.969 42.059 0.033 0.000 1.370 21 L HN 0.327 nan 8.230 nan 0.000 0.416 22 Y N 0.675 120.979 120.300 0.007 0.000 2.457 22 Y HA 0.010 4.561 4.550 0.001 0.000 0.341 22 Y C 1.352 177.245 175.900 -0.012 0.000 1.240 22 Y CA 0.154 58.253 58.100 -0.001 0.000 1.437 22 Y CB 0.593 39.051 38.460 -0.004 0.000 1.328 22 Y HN 0.439 nan 8.280 nan 0.000 0.588 23 K N 1.043 121.541 120.400 0.164 0.000 2.362 23 K HA -0.142 4.178 4.320 0.001 0.000 0.200 23 K C 1.071 177.687 176.600 0.027 0.000 1.046 23 K CA 1.150 57.472 56.287 0.058 0.000 0.952 23 K CB -0.063 32.462 32.500 0.041 0.000 0.753 23 K HN 0.636 nan 8.250 nan 0.000 0.466 24 N N 0.618 119.352 118.700 0.057 0.000 2.398 24 N HA -0.101 4.639 4.740 0.001 0.000 0.188 24 N C -0.093 175.424 175.510 0.013 0.000 1.122 24 N CA 0.248 53.304 53.050 0.009 0.000 0.866 24 N CB -0.075 38.404 38.487 -0.014 0.000 0.970 24 N HN 0.053 nan 8.380 nan 0.000 0.462 25 D N 1.892 122.321 120.400 0.049 0.000 2.488 25 D HA 0.006 4.647 4.640 0.001 0.000 0.238 25 D C -1.391 174.912 176.300 0.006 0.000 1.138 25 D CA -1.173 52.855 54.000 0.046 0.000 0.873 25 D CB 1.713 42.557 40.800 0.073 0.000 1.183 25 D HN 0.009 nan 8.370 nan 0.000 0.458 26 P HA -0.150 nan 4.420 nan 0.000 0.217 26 P C 1.335 178.638 177.300 0.004 0.000 1.148 26 P CA 1.098 64.199 63.100 0.002 0.000 0.828 26 P CB 0.118 31.827 31.700 0.015 0.000 0.783 27 R N -0.156 120.364 120.500 0.033 0.000 2.066 27 R HA -0.087 4.254 4.340 0.001 0.000 0.232 27 R C 1.861 178.151 176.300 -0.016 0.000 1.131 27 R CA 1.454 57.604 56.100 0.084 0.000 0.955 27 R CB -0.782 29.607 30.300 0.149 0.000 0.851 27 R HN 0.006 nan 8.270 nan 0.000 0.432 28 V N 1.183 121.013 119.914 -0.140 0.000 2.407 28 V HA -0.193 3.928 4.120 0.001 0.000 0.248 28 V C 2.484 178.291 176.094 -0.477 0.000 1.055 28 V CA 1.809 63.803 62.300 -0.510 0.000 1.049 28 V CB -0.686 30.988 31.823 -0.248 0.000 0.662 28 V HN 0.525 nan 8.190 nan 0.000 0.455 29 A N 0.061 122.749 122.820 -0.220 0.000 1.933 29 A HA -0.098 4.223 4.320 0.001 0.000 0.218 29 A C 2.426 179.926 177.584 -0.140 0.000 1.175 29 A CA 2.046 53.989 52.037 -0.156 0.000 0.628 29 A CB -0.686 18.265 19.000 -0.082 0.000 0.814 29 A HN 0.555 nan 8.150 nan 0.000 0.444 30 A N -0.265 122.495 122.820 -0.099 0.000 1.858 30 A HA -0.057 4.263 4.320 0.001 0.000 0.216 30 A C 2.161 179.751 177.584 0.009 0.000 1.190 30 A CA 1.616 53.641 52.037 -0.020 0.000 0.617 30 A CB -1.052 17.972 19.000 0.040 0.000 0.827 30 A HN 1.034 nan 8.150 nan 0.000 0.443 31 Y N -1.061 119.231 120.300 -0.014 0.000 2.457 31 Y HA 0.278 4.829 4.550 0.001 0.000 0.292 31 Y C 2.093 177.978 175.900 -0.024 0.000 1.125 31 Y CA 0.317 58.404 58.100 -0.023 0.000 1.254 31 Y CB -1.112 37.335 38.460 -0.023 0.000 1.012 31 Y HN 0.095 nan 8.280 nan 0.000 0.555 32 G N 0.939 109.569 108.800 -0.282 0.000 2.402 32 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 32 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 32 G C 1.541 176.402 174.900 -0.065 0.000 1.162 32 G CA 0.875 45.875 45.100 -0.166 0.000 0.777 32 G HN 0.385 nan 8.290 nan 0.000 0.539 33 E N 0.362 120.529 120.200 -0.056 0.000 2.106 33 E HA -0.060 4.291 4.350 0.001 0.000 0.192 33 E C 2.825 179.429 176.600 0.007 0.000 0.984 33 E CA 0.592 56.978 56.400 -0.023 0.000 0.806 33 E CB -0.260 29.426 29.700 -0.023 0.000 0.750 33 E HN 0.327 nan 8.360 nan 0.000 0.458 34 V N 1.781 121.707 119.914 0.020 0.000 2.407 34 V HA -0.232 3.889 4.120 0.001 0.000 0.248 34 V C 2.178 178.274 176.094 0.005 0.000 1.055 34 V CA 1.957 64.276 62.300 0.032 0.000 1.049 34 V CB -0.467 31.380 31.823 0.040 0.000 0.662 34 V HN 0.161 nan 8.190 nan 0.000 0.455 35 D N 0.102 120.495 120.400 -0.010 0.000 2.117 35 D HA -0.215 4.426 4.640 0.001 0.000 0.197 35 D C 2.186 178.486 176.300 -0.000 0.000 0.987 35 D CA 1.618 55.591 54.000 -0.045 0.000 0.829 35 D CB -0.024 40.763 40.800 -0.021 0.000 0.961 35 D HN 0.581 nan 8.370 nan 0.000 0.460 36 E N -0.716 119.496 120.200 0.019 0.000 2.051 36 E HA -0.191 4.160 4.350 0.001 0.000 0.192 36 E C 2.151 178.811 176.600 0.101 0.000 0.991 36 E CA 0.876 57.305 56.400 0.049 0.000 0.799 36 E CB -0.279 29.433 29.700 0.020 0.000 0.748 36 E HN 0.261 nan 8.360 nan 0.000 0.449 37 L N 1.546 122.823 121.223 0.089 0.000 2.012 37 L HA -0.207 4.133 4.340 0.001 0.000 0.210 37 L C 1.922 178.899 176.870 0.179 0.000 1.073 37 L CA 2.272 57.199 54.840 0.144 0.000 0.748 37 L CB -0.884 41.252 42.059 0.130 0.000 0.891 37 L HN 0.234 nan 8.230 nan 0.000 0.431 38 N N -1.564 117.200 118.700 0.107 0.000 2.104 38 N HA -0.204 4.537 4.740 0.001 0.000 0.190 38 N C 1.739 177.312 175.510 0.106 0.000 1.024 38 N CA 1.243 54.345 53.050 0.087 0.000 0.853 38 N CB 0.028 38.481 38.487 -0.057 0.000 1.008 38 N HN 0.422 nan 8.380 nan 0.000 0.424 39 S N 0.018 115.780 115.700 0.102 0.000 2.368 39 S HA -0.146 4.325 4.470 0.001 0.000 0.225 39 S C 1.379 176.066 174.600 0.145 0.000 1.030 39 S CA 0.656 58.924 58.200 0.114 0.000 0.999 39 S CB -0.461 62.803 63.200 0.107 0.000 0.844 39 S HN 0.521 nan 8.310 nan 0.000 0.459 40 W N 2.383 123.713 121.300 0.050 0.000 2.363 40 W HA -0.134 4.527 4.660 0.003 0.000 0.296 40 W C 1.686 178.264 176.519 0.098 0.000 1.212 40 W CA 0.921 58.303 57.345 0.062 0.000 1.260 40 W CB -0.308 29.144 29.460 -0.013 0.000 1.131 40 W HN 0.101 nan 8.180 nan 0.000 0.530 41 V N 1.233 121.194 119.914 0.077 0.000 2.343 41 V HA -0.242 3.879 4.120 0.001 0.000 0.247 41 V C 2.689 178.774 176.094 -0.016 0.000 1.051 41 V CA 2.119 64.452 62.300 0.056 0.000 1.036 41 V CB -1.608 30.356 31.823 0.236 0.000 0.654 41 V HN 0.327 nan 8.190 nan 0.000 0.451 42 G N -1.361 107.446 108.800 0.013 0.000 2.440 42 G HA2 -0.351 3.610 3.960 0.001 0.000 0.218 42 G HA3 -0.351 3.610 3.960 0.001 0.000 0.218 42 G C 1.557 176.398 174.900 -0.099 0.000 1.154 42 G CA 1.209 46.308 45.100 -0.001 0.000 0.767 42 G HN 0.554 nan 8.290 nan 0.000 0.552 43 Y N 1.848 121.961 120.300 -0.312 0.000 2.181 43 Y HA -0.150 4.402 4.550 0.002 0.000 0.288 43 Y C 3.122 178.727 175.900 -0.493 0.000 1.146 43 Y CA 2.231 60.058 58.100 -0.456 0.000 1.164 43 Y CB -0.448 37.574 38.460 -0.731 0.000 0.982 43 Y HN 0.197 nan 8.280 nan 0.000 0.515 44 T N 0.454 114.660 114.554 -0.581 0.000 2.720 44 T HA -0.242 4.108 4.350 0.001 0.000 0.268 44 T C 1.880 176.429 174.700 -0.252 0.000 1.037 44 T CA 1.845 63.698 62.100 -0.412 0.000 1.144 44 T CB -0.310 68.404 68.868 -0.256 0.000 0.864 44 T HN 0.293 nan 8.240 nan 0.000 0.444 45 K N 1.178 121.481 120.400 -0.161 0.000 2.152 45 K HA -0.118 4.202 4.320 0.001 0.000 0.206 45 K C 2.429 178.949 176.600 -0.133 0.000 1.048 45 K CA 1.561 57.802 56.287 -0.077 0.000 0.933 45 K CB -0.180 32.316 32.500 -0.006 0.000 0.721 45 K HN 0.435 nan 8.250 nan 0.000 0.447 46 S N 0.191 115.752 115.700 -0.232 0.000 2.515 46 S HA -0.037 4.434 4.470 0.001 0.000 0.231 46 S C 1.649 176.097 174.600 -0.254 0.000 0.987 46 S CA 0.490 58.549 58.200 -0.235 0.000 0.936 46 S CB -0.222 62.802 63.200 -0.292 0.000 0.766 46 S HN 0.334 nan 8.310 nan 0.000 0.528 47 L N 0.635 121.681 121.223 -0.294 0.000 2.558 47 L HA 0.395 4.735 4.340 0.001 0.000 0.225 47 L C 0.665 177.465 176.870 -0.117 0.000 1.128 47 L CA -0.135 54.572 54.840 -0.222 0.000 0.868 47 L CB -0.369 41.542 42.059 -0.246 0.000 1.006 47 L HN 0.277 nan 8.230 nan 0.000 0.454 48 I N 1.838 122.353 120.570 -0.091 0.000 2.752 48 I HA -0.116 4.055 4.170 0.001 0.000 0.287 48 I C 0.306 176.405 176.117 -0.031 0.000 1.188 48 I CA 0.282 61.556 61.300 -0.044 0.000 1.427 48 I CB 0.419 38.406 38.000 -0.022 0.000 1.365 48 I HN 0.365 nan 8.210 nan 0.000 0.585 49 N N 1.938 120.634 118.700 -0.006 0.000 3.091 49 N HA 0.248 4.989 4.740 0.001 0.000 0.329 49 N C 0.421 175.928 175.510 -0.005 0.000 1.430 49 N CA -0.344 52.713 53.050 0.011 0.000 0.755 49 N CB 0.399 38.924 38.487 0.064 0.000 1.626 49 N HN 0.435 nan 8.380 nan 0.000 0.614 50 S N -1.373 114.293 115.700 -0.055 0.000 2.400 50 S HA -0.214 4.257 4.470 0.001 0.000 0.232 50 S C 1.008 175.491 174.600 -0.196 0.000 1.025 50 S CA 1.261 59.364 58.200 -0.162 0.000 0.993 50 S CB -0.980 62.059 63.200 -0.268 0.000 0.808 50 S HN 0.673 nan 8.310 nan 0.000 0.478 51 H N 1.643 120.676 119.070 -0.061 0.000 2.529 51 H HA 0.150 4.701 4.556 -0.007 0.000 0.277 51 H C 1.869 177.136 175.328 -0.102 0.000 0.999 51 H CA 1.415 57.412 56.048 -0.085 0.000 1.256 51 H CB -0.043 29.657 29.762 -0.102 0.000 1.402 51 H HN 0.713 nan 8.280 nan 0.000 0.566 52 T N -2.446 112.124 114.554 0.028 0.000 3.200 52 T HA 0.061 4.412 4.350 0.001 0.000 0.284 52 T C 1.335 176.033 174.700 -0.003 0.000 1.009 52 T CA -0.363 61.722 62.100 -0.026 0.000 0.907 52 T CB 0.397 69.241 68.868 -0.040 0.000 1.120 52 T HN 0.065 nan 8.240 nan 0.000 0.534 53 Q N 0.923 120.725 119.800 0.004 0.000 2.234 53 Q HA -0.049 4.292 4.340 0.001 0.000 0.206 53 Q C 2.234 178.268 176.000 0.056 0.000 0.980 53 Q CA 0.909 56.725 55.803 0.021 0.000 0.869 53 Q CB -0.671 28.072 28.738 0.007 0.000 0.912 53 Q HN 0.510 nan 8.270 nan 0.000 0.436 54 V N 0.734 120.689 119.914 0.068 0.000 2.688 54 V HA -0.196 3.925 4.120 0.001 0.000 0.256 54 V C 1.843 178.041 176.094 0.173 0.000 1.084 54 V CA 1.178 63.554 62.300 0.126 0.000 1.103 54 V CB -0.206 31.715 31.823 0.163 0.000 0.688 54 V HN 0.298 nan 8.190 nan 0.000 0.480 55 L N -0.005 121.307 121.223 0.148 0.000 2.591 55 L HA 0.037 4.377 4.340 0.001 0.000 0.228 55 L C 2.468 179.447 176.870 0.182 0.000 1.133 55 L CA 0.835 55.791 54.840 0.194 0.000 0.880 55 L CB -0.254 41.900 42.059 0.159 0.000 1.033 55 L HN 0.514 nan 8.230 nan 0.000 0.450 56 S N -0.378 115.403 115.700 0.135 0.000 2.345 56 S HA -0.148 4.323 4.470 0.001 0.000 0.220 56 S C 1.771 176.457 174.600 0.144 0.000 1.031 56 S CA 1.056 59.326 58.200 0.116 0.000 0.996 56 S CB -0.335 62.910 63.200 0.076 0.000 0.882 56 S HN 0.382 nan 8.310 nan 0.000 0.445 57 N N 2.655 121.447 118.700 0.153 0.000 2.069 57 N HA -0.132 4.609 4.740 0.001 0.000 0.191 57 N C 1.955 177.604 175.510 0.231 0.000 1.031 57 N CA 1.845 54.993 53.050 0.164 0.000 0.852 57 N CB -0.562 38.021 38.487 0.160 0.000 1.018 57 N HN 0.887 nan 8.380 nan 0.000 0.423 58 E N 0.894 121.272 120.200 0.297 0.000 2.150 58 E HA -0.121 4.229 4.350 0.001 0.000 0.193 58 E C 1.958 178.767 176.600 0.349 0.000 0.985 58 E CA 0.709 57.358 56.400 0.415 0.000 0.814 58 E CB -0.530 29.350 29.700 0.301 0.000 0.752 58 E HN 0.311 nan 8.360 nan 0.000 0.466 59 L N 0.985 122.380 121.223 0.287 0.000 2.083 59 L HA -0.144 4.196 4.340 0.001 0.000 0.209 59 L C 2.842 179.854 176.870 0.237 0.000 1.083 59 L CA 1.729 56.739 54.840 0.283 0.000 0.752 59 L CB -0.466 41.749 42.059 0.259 0.000 0.899 59 L HN 0.235 nan 8.230 nan 0.000 0.433 60 E N 0.316 120.629 120.200 0.190 0.000 2.106 60 E HA -0.271 4.079 4.350 0.001 0.000 0.192 60 E C 2.042 178.731 176.600 0.147 0.000 0.984 60 E CA 1.054 57.545 56.400 0.151 0.000 0.806 60 E CB 0.189 29.956 29.700 0.111 0.000 0.750 60 E HN 0.324 nan 8.360 nan 0.000 0.458 61 E N 0.941 121.231 120.200 0.150 0.000 2.077 61 E HA -0.177 4.173 4.350 0.001 0.000 0.193 61 E C 1.877 178.545 176.600 0.114 0.000 0.989 61 E CA 1.339 57.776 56.400 0.063 0.000 0.800 61 E CB -0.315 29.351 29.700 -0.056 0.000 0.746 61 E HN 0.387 nan 8.360 nan 0.000 0.452 62 I N 0.579 121.299 120.570 0.251 0.000 2.208 62 I HA -0.341 3.830 4.170 0.001 0.000 0.245 62 I C 2.540 178.816 176.117 0.265 0.000 1.097 62 I CA 1.492 62.974 61.300 0.302 0.000 1.363 62 I CB -0.330 37.851 38.000 0.302 0.000 1.051 62 I HN 0.253 nan 8.210 nan 0.000 0.413 63 Q N 0.057 120.001 119.800 0.240 0.000 2.084 63 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 63 Q C 2.282 178.453 176.000 0.286 0.000 0.978 63 Q CA 1.192 57.140 55.803 0.241 0.000 0.844 63 Q CB -0.155 28.721 28.738 0.229 0.000 0.898 63 Q HN 0.556 nan 8.270 nan 0.000 0.426 64 Q N 0.487 120.417 119.800 0.216 0.000 2.084 64 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 64 Q C 2.267 178.368 176.000 0.168 0.000 0.978 64 Q CA 1.025 56.941 55.803 0.188 0.000 0.844 64 Q CB -0.233 28.537 28.738 0.054 0.000 0.898 64 Q HN 0.432 nan 8.270 nan 0.000 0.426 65 L N 0.277 121.560 121.223 0.100 0.000 2.083 65 L HA -0.173 4.168 4.340 0.001 0.000 0.209 65 L C 2.414 179.287 176.870 0.005 0.000 1.083 65 L CA 0.767 55.620 54.840 0.021 0.000 0.752 65 L CB -0.437 41.581 42.059 -0.069 0.000 0.899 65 L HN 0.173 nan 8.230 nan 0.000 0.433 66 L N -1.732 119.560 121.223 0.115 0.000 2.141 66 L HA -0.198 4.143 4.340 0.001 0.000 0.209 66 L C 2.445 179.327 176.870 0.020 0.000 1.094 66 L CA 1.060 55.943 54.840 0.072 0.000 0.763 66 L CB -0.392 41.734 42.059 0.111 0.000 0.908 66 L HN 0.130 nan 8.230 nan 0.000 0.437 67 F N 0.711 120.685 119.950 0.040 0.000 2.134 67 F HA -0.237 4.290 4.527 0.000 0.000 0.299 67 F C 2.300 178.121 175.800 0.035 0.000 1.097 67 F CA 1.533 59.559 58.000 0.044 0.000 1.264 67 F CB -0.263 38.760 39.000 0.040 0.000 1.001 67 F HN 0.142 nan 8.300 nan 0.000 0.479 68 D N -0.735 119.784 120.400 0.199 0.000 2.117 68 D HA -0.169 4.472 4.640 0.001 0.000 0.197 68 D C 2.440 178.774 176.300 0.057 0.000 0.987 68 D CA 1.302 55.385 54.000 0.138 0.000 0.829 68 D CB -0.864 40.052 40.800 0.193 0.000 0.961 68 D HN 0.254 nan 8.370 nan 0.000 0.460 69 C N 0.746 119.948 119.300 -0.164 0.000 2.432 69 C HA -0.030 4.431 4.460 0.001 0.000 0.277 69 C C 2.836 177.778 174.990 -0.081 0.000 1.249 69 C CA 1.038 59.879 59.018 -0.294 0.000 1.725 69 C CB -1.196 26.332 27.740 -0.354 0.000 2.028 69 C HN 0.459 nan 8.230 nan 0.000 0.477 70 G N -0.705 108.087 108.800 -0.014 0.000 2.440 70 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 70 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 70 G C 1.216 176.101 174.900 -0.025 0.000 1.154 70 G CA 1.518 46.628 45.100 0.016 0.000 0.767 70 G HN 0.764 nan 8.290 nan 0.000 0.552 71 H N 0.792 119.844 119.070 -0.030 0.000 2.319 71 H HA -0.098 4.458 4.556 0.001 0.000 0.297 71 H C 2.078 177.397 175.328 -0.014 0.000 1.097 71 H CA 2.184 58.216 56.048 -0.027 0.000 1.285 71 H CB -0.096 29.701 29.762 0.059 0.000 1.368 71 H HN 0.249 nan 8.280 nan 0.000 0.495 72 D N 0.061 120.548 120.400 0.144 0.000 2.144 72 D HA -0.111 4.530 4.640 0.001 0.000 0.200 72 D C 2.303 178.595 176.300 -0.013 0.000 0.978 72 D CA 1.011 55.078 54.000 0.112 0.000 0.833 72 D CB -0.197 40.601 40.800 -0.004 0.000 0.961 72 D HN 0.430 nan 8.370 nan 0.000 0.470 73 L N 0.184 121.373 121.223 -0.056 0.000 2.201 73 L HA -0.048 4.292 4.340 0.001 0.000 0.212 73 L C 2.101 178.964 176.870 -0.012 0.000 1.105 73 L CA 0.845 55.686 54.840 0.002 0.000 0.775 73 L CB -0.236 41.870 42.059 0.079 0.000 0.913 73 L HN -0.026 nan 8.230 nan 0.000 0.440 74 A N -1.398 121.248 122.820 -0.290 0.000 2.251 74 A HA 0.079 4.400 4.320 0.001 0.000 0.209 74 A C 0.880 178.302 177.584 -0.271 0.000 1.187 74 A CA 0.292 52.009 52.037 -0.533 0.000 0.823 74 A CB -0.294 18.039 19.000 -1.113 0.000 0.846 74 A HN 0.216 nan 8.150 nan 0.000 0.486 75 T N 3.186 117.664 114.554 -0.127 0.000 2.743 75 T HA 0.469 4.819 4.350 0.001 0.000 0.292 75 T C -2.856 171.896 174.700 0.086 0.000 0.972 75 T CA -1.123 60.946 62.100 -0.051 0.000 0.967 75 T CB 1.367 70.272 68.868 0.061 0.000 0.926 75 T HN 0.088 nan 8.240 nan 0.000 0.459 76 P HA 0.293 nan 4.420 nan 0.000 0.276 76 P C 0.480 177.781 177.300 0.002 0.000 1.230 76 P CA -0.385 62.741 63.100 0.044 0.000 0.776 76 P CB 0.693 32.403 31.700 0.016 0.000 0.888 77 A N 3.632 126.477 122.820 0.042 0.000 1.933 77 A HA -0.201 4.120 4.320 0.001 0.000 0.218 77 A C 1.596 179.127 177.584 -0.087 0.000 1.175 77 A CA 1.994 53.998 52.037 -0.055 0.000 0.628 77 A CB -1.117 17.932 19.000 0.082 0.000 0.814 77 A HN 0.624 nan 8.150 nan 0.000 0.444 78 D N -0.428 119.956 120.400 -0.027 0.000 2.347 78 D HA -0.054 4.586 4.640 0.001 0.000 0.213 78 D C 0.051 176.335 176.300 -0.027 0.000 0.985 78 D CA 0.404 54.391 54.000 -0.023 0.000 0.879 78 D CB -0.442 40.358 40.800 0.000 0.000 0.919 78 D HN 0.252 nan 8.370 nan 0.000 0.526 79 D N 1.289 121.676 120.400 -0.021 0.000 2.422 79 D HA 0.031 4.672 4.640 0.001 0.000 0.227 79 D C 0.477 176.763 176.300 -0.024 0.000 1.190 79 D CA -0.109 53.895 54.000 0.006 0.000 0.905 79 D CB 0.630 41.473 40.800 0.071 0.000 1.034 79 D HN 0.134 nan 8.370 nan 0.000 0.507 80 E N 2.015 122.185 120.200 -0.049 0.000 2.472 80 E HA -0.108 4.243 4.350 0.001 0.000 0.200 80 E C 1.399 177.937 176.600 -0.104 0.000 1.046 80 E CA 0.403 56.756 56.400 -0.078 0.000 0.871 80 E CB 0.337 29.998 29.700 -0.064 0.000 0.806 80 E HN 0.417 nan 8.360 nan 0.000 0.533 81 R N 0.162 120.583 120.500 -0.132 0.000 2.235 81 R HA 0.018 4.358 4.340 0.001 0.000 0.213 81 R C 0.348 176.358 176.300 -0.483 0.000 1.059 81 R CA 0.644 56.570 56.100 -0.290 0.000 0.997 81 R CB 0.138 30.228 30.300 -0.349 0.000 0.884 81 R HN 0.172 nan 8.270 nan 0.000 0.462 82 H N -0.090 118.947 119.070 -0.056 0.000 2.800 82 H HA 0.301 4.857 4.556 0.001 0.000 0.322 82 H C -0.546 174.728 175.328 -0.091 0.000 0.979 82 H CA -0.481 55.543 56.048 -0.040 0.000 1.277 82 H CB 1.721 31.454 29.762 -0.049 0.000 1.484 82 H HN -0.055 nan 8.280 nan 0.000 0.512 83 S N 2.637 118.365 115.700 0.048 0.000 2.616 83 S HA 0.341 4.812 4.470 0.001 0.000 0.277 83 S C 0.060 174.748 174.600 0.146 0.000 1.234 83 S CA -0.710 57.477 58.200 -0.021 0.000 1.028 83 S CB 0.725 63.929 63.200 0.008 0.000 0.988 83 S HN 0.226 nan 8.310 nan 0.000 0.522 84 F N 2.213 122.242 119.950 0.131 0.000 2.471 84 F HA 0.229 4.757 4.527 0.001 0.000 0.353 84 F C 1.639 177.517 175.800 0.131 0.000 1.113 84 F CA -0.813 57.283 58.000 0.160 0.000 1.262 84 F CB 0.485 39.559 39.000 0.125 0.000 1.146 84 F HN 0.662 nan 8.300 nan 0.000 0.578 85 K N 1.418 122.034 120.400 0.360 0.000 2.370 85 K HA 0.133 4.454 4.320 0.001 0.000 0.194 85 K C 0.168 176.843 176.600 0.126 0.000 1.070 85 K CA 0.028 56.407 56.287 0.153 0.000 0.998 85 K CB 0.120 32.618 32.500 -0.004 0.000 0.911 85 K HN 0.313 nan 8.250 nan 0.000 0.533 86 F N 3.204 123.173 119.950 0.031 0.000 2.424 86 F HA 0.257 4.785 4.527 0.001 0.000 0.356 86 F C -0.884 174.888 175.800 -0.047 0.000 1.110 86 F CA -0.367 57.601 58.000 -0.053 0.000 1.161 86 F CB 1.008 39.956 39.000 -0.087 0.000 1.115 86 F HN -0.326 nan 8.300 nan 0.000 0.507 87 K N 5.479 125.424 120.400 -0.759 0.000 2.358 87 K HA 0.214 4.535 4.320 0.001 0.000 0.260 87 K C 0.489 176.602 176.600 -0.813 0.000 0.956 87 K CA -0.618 55.348 56.287 -0.535 0.000 0.834 87 K CB 1.421 33.745 32.500 -0.293 0.000 1.102 87 K HN 0.804 nan 8.250 nan 0.000 0.431 88 Q N 0.882 120.421 119.800 -0.435 0.000 2.230 88 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 88 Q C 1.796 177.736 176.000 -0.100 0.000 0.963 88 Q CA 1.765 57.444 55.803 -0.207 0.000 0.866 88 Q CB -0.167 28.658 28.738 0.144 0.000 0.931 88 Q HN 0.772 nan 8.270 nan 0.000 0.452 89 E N 0.611 120.750 120.200 -0.102 0.000 2.033 89 E HA -0.346 4.005 4.350 0.001 0.000 0.199 89 E C 2.174 178.764 176.600 -0.015 0.000 1.011 89 E CA 1.894 58.275 56.400 -0.032 0.000 0.815 89 E CB -0.093 29.584 29.700 -0.039 0.000 0.755 89 E HN 0.456 nan 8.360 nan 0.000 0.451 90 Q N -0.256 119.499 119.800 -0.074 0.000 2.050 90 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 90 Q C -1.011 175.002 176.000 0.021 0.000 0.980 90 Q CA 1.890 57.665 55.803 -0.046 0.000 0.840 90 Q CB -1.247 27.426 28.738 -0.108 0.000 0.898 90 Q HN 0.428 nan 8.270 nan 0.000 0.424 91 P HA -0.036 nan 4.420 nan 0.000 0.218 91 P C 1.403 178.975 177.300 0.453 0.000 1.149 91 P CA 1.916 65.106 63.100 0.150 0.000 0.817 91 P CB -0.361 31.303 31.700 -0.060 0.000 0.785 92 T N -0.801 113.968 114.554 0.358 0.000 2.812 92 T HA -0.060 4.290 4.350 0.001 0.000 0.264 92 T C 1.873 176.695 174.700 0.204 0.000 1.042 92 T CA 0.997 63.298 62.100 0.335 0.000 1.140 92 T CB -0.977 68.059 68.868 0.279 0.000 0.870 92 T HN -0.120 nan 8.240 nan 0.000 0.445 93 V N 0.279 120.290 119.914 0.162 0.000 2.407 93 V HA -0.166 3.955 4.120 0.001 0.000 0.248 93 V C 2.020 178.204 176.094 0.151 0.000 1.055 93 V CA 1.464 63.833 62.300 0.115 0.000 1.049 93 V CB -0.670 31.203 31.823 0.084 0.000 0.662 93 V HN 0.641 nan 8.190 nan 0.000 0.455 94 W N 0.558 121.858 121.300 -0.000 0.000 2.335 94 W HA -0.206 4.455 4.660 0.000 0.000 0.311 94 W C 2.158 178.652 176.519 -0.043 0.000 1.213 94 W CA 1.818 59.151 57.345 -0.021 0.000 1.274 94 W CB -0.321 29.133 29.460 -0.011 0.000 1.148 94 W HN 0.152 nan 8.180 nan 0.000 0.498 95 L N 0.370 121.618 121.223 0.042 0.000 2.012 95 L HA -0.242 4.099 4.340 0.001 0.000 0.210 95 L C 2.457 179.230 176.870 -0.161 0.000 1.073 95 L CA 2.006 56.721 54.840 -0.208 0.000 0.748 95 L CB -1.010 41.004 42.059 -0.075 0.000 0.891 95 L HN 0.070 nan 8.230 nan 0.000 0.431 96 E N 0.018 120.178 120.200 -0.067 0.000 2.077 96 E HA -0.239 4.112 4.350 0.001 0.000 0.193 96 E C 2.070 178.593 176.600 -0.128 0.000 0.989 96 E CA 1.232 57.590 56.400 -0.070 0.000 0.800 96 E CB -0.061 29.627 29.700 -0.021 0.000 0.746 96 E HN 0.523 nan 8.360 nan 0.000 0.452 97 E N 0.890 121.005 120.200 -0.143 0.000 2.110 97 E HA -0.186 4.165 4.350 0.001 0.000 0.193 97 E C 1.959 178.360 176.600 -0.332 0.000 0.988 97 E CA 0.987 57.276 56.400 -0.185 0.000 0.804 97 E CB 0.032 29.651 29.700 -0.136 0.000 0.745 97 E HN 0.153 nan 8.360 nan 0.000 0.458 98 K N 0.422 120.538 120.400 -0.475 0.000 2.057 98 K HA -0.096 4.224 4.320 0.001 0.000 0.206 98 K C 2.181 178.315 176.600 -0.778 0.000 1.050 98 K CA 0.951 56.759 56.287 -0.797 0.000 0.935 98 K CB -0.118 31.934 32.500 -0.745 0.000 0.715 98 K HN 0.115 nan 8.250 nan 0.000 0.439 99 I N 1.720 122.068 120.570 -0.370 0.000 2.163 99 I HA -0.310 3.861 4.170 0.001 0.000 0.243 99 I C 1.733 177.740 176.117 -0.183 0.000 1.085 99 I CA 1.309 62.484 61.300 -0.207 0.000 1.347 99 I CB -0.314 37.637 38.000 -0.082 0.000 1.044 99 I HN 0.132 nan 8.210 nan 0.000 0.408 100 D N 0.731 121.021 120.400 -0.183 0.000 2.097 100 D HA -0.151 4.490 4.640 0.001 0.000 0.195 100 D C 1.944 178.151 176.300 -0.156 0.000 0.989 100 D CA 1.146 55.067 54.000 -0.131 0.000 0.827 100 D CB -0.513 40.221 40.800 -0.111 0.000 0.966 100 D HN 0.285 nan 8.370 nan 0.000 0.456 101 N N 0.047 118.596 118.700 -0.252 0.000 2.084 101 N HA -0.151 4.590 4.740 0.001 0.000 0.190 101 N C 1.806 177.221 175.510 -0.158 0.000 1.030 101 N CA 0.841 53.752 53.050 -0.231 0.000 0.849 101 N CB -0.498 37.803 38.487 -0.309 0.000 1.012 101 N HN 0.293 nan 8.380 nan 0.000 0.423 102 Y N 1.343 121.451 120.300 -0.319 0.000 2.314 102 Y HA 0.041 4.593 4.550 0.003 0.000 0.293 102 Y C 2.516 178.280 175.900 -0.227 0.000 1.129 102 Y CA 0.476 58.341 58.100 -0.393 0.000 1.201 102 Y CB -1.184 37.039 38.460 -0.395 0.000 0.999 102 Y HN 0.030 nan 8.280 nan 0.000 0.541 103 T N -0.216 114.337 114.554 -0.002 0.000 2.788 103 T HA -0.241 4.110 4.350 0.001 0.000 0.268 103 T C 2.337 177.016 174.700 -0.035 0.000 1.044 103 T CA 1.897 63.995 62.100 -0.004 0.000 1.139 103 T CB -0.442 68.432 68.868 0.009 0.000 0.867 103 T HN 0.543 nan 8.240 nan 0.000 0.454 104 Q N 0.425 120.191 119.800 -0.057 0.000 2.079 104 Q HA 0.043 4.384 4.340 0.001 0.000 0.200 104 Q C 2.533 178.480 176.000 -0.090 0.000 0.974 104 Q CA 1.599 57.367 55.803 -0.059 0.000 0.840 104 Q CB -1.195 27.508 28.738 -0.058 0.000 0.898 104 Q HN 0.468 nan 8.270 nan 0.000 0.430 105 V N 0.747 120.577 119.914 -0.141 0.000 2.548 105 V HA 0.015 4.136 4.120 0.001 0.000 0.249 105 V C 1.455 177.296 176.094 -0.421 0.000 1.055 105 V CA 1.256 63.404 62.300 -0.253 0.000 1.065 105 V CB 0.287 31.945 31.823 -0.275 0.000 0.681 105 V HN 0.700 nan 8.190 nan 0.000 0.462 106 V N -1.276 118.447 119.914 -0.319 0.000 3.036 106 V HA 0.508 4.629 4.120 0.001 0.000 0.308 106 V C -2.282 173.761 176.094 -0.085 0.000 1.070 106 V CA -2.238 59.906 62.300 -0.260 0.000 1.056 106 V CB 0.059 31.810 31.823 -0.120 0.000 1.084 106 V HN 0.259 nan 8.190 nan 0.000 0.471 107 P HA 0.302 nan 4.420 nan 0.000 0.263 107 P C -0.172 177.143 177.300 0.025 0.000 1.195 107 P CA 0.381 63.497 63.100 0.026 0.000 0.762 107 P CB 0.246 31.979 31.700 0.055 0.000 0.799 108 A N 3.569 126.403 122.820 0.024 0.000 2.477 108 A HA 0.428 4.749 4.320 0.001 0.000 0.246 108 A C 0.345 177.957 177.584 0.046 0.000 1.078 108 A CA -0.091 51.967 52.037 0.034 0.000 0.770 108 A CB -0.194 18.822 19.000 0.026 0.000 1.011 108 A HN 0.488 nan 8.150 nan 0.000 0.494 109 V N 0.133 120.085 119.914 0.064 0.000 2.864 109 V HA 0.678 4.798 4.120 0.001 0.000 0.314 109 V C 0.081 176.217 176.094 0.069 0.000 1.073 109 V CA -0.774 61.569 62.300 0.072 0.000 0.956 109 V CB 1.863 33.745 31.823 0.098 0.000 1.023 109 V HN 0.866 nan 8.190 nan 0.000 0.435 110 K N 0.916 121.352 120.400 0.059 0.000 2.402 110 K HA 0.419 4.740 4.320 0.001 0.000 0.204 110 K C -0.023 176.611 176.600 0.057 0.000 1.056 110 K CA -0.158 56.159 56.287 0.050 0.000 1.069 110 K CB 0.688 33.209 32.500 0.035 0.000 0.888 110 K HN 0.664 nan 8.250 nan 0.000 0.546 111 K N 0.475 120.921 120.400 0.076 0.000 2.395 111 K HA 0.522 4.843 4.320 0.001 0.000 0.247 111 K C -0.841 175.831 176.600 0.120 0.000 0.973 111 K CA -0.831 55.512 56.287 0.094 0.000 0.828 111 K CB 2.023 34.577 32.500 0.090 0.000 1.272 111 K HN -0.021 nan 8.250 nan 0.000 0.439 112 A N 1.922 124.825 122.820 0.138 0.000 2.483 112 A HA 0.271 4.592 4.320 0.001 0.000 0.238 112 A C 0.235 177.916 177.584 0.161 0.000 1.070 112 A CA -0.161 51.953 52.037 0.128 0.000 0.770 112 A CB -0.497 18.539 19.000 0.060 0.000 1.008 112 A HN 0.720 nan 8.150 nan 0.000 0.497 113 I N -0.094 120.582 120.570 0.176 0.000 2.577 113 I HA 0.569 4.740 4.170 0.001 0.000 0.305 113 I C -0.355 175.798 176.117 0.060 0.000 0.986 113 I CA -0.943 60.438 61.300 0.135 0.000 1.189 113 I CB 1.107 39.194 38.000 0.146 0.000 1.355 113 I HN 0.479 nan 8.210 nan 0.000 0.476 114 L N 4.976 126.214 121.223 0.025 0.000 2.416 114 L HA 0.323 4.664 4.340 0.001 0.000 0.272 114 L C -1.990 174.780 176.870 -0.167 0.000 1.161 114 L CA -1.580 53.234 54.840 -0.044 0.000 0.845 114 L CB 0.151 42.204 42.059 -0.011 0.000 1.119 114 L HN 0.469 nan 8.230 nan 0.000 0.464 115 P HA 0.279 nan 4.420 nan 0.000 0.279 115 P C -0.157 176.974 177.300 -0.283 0.000 1.318 115 P CA 0.177 62.846 63.100 -0.719 0.000 0.819 115 P CB 1.172 32.507 31.700 -0.609 0.000 0.927 116 G N 1.085 109.824 108.800 -0.102 0.000 2.335 116 G HA2 0.567 4.528 3.960 0.001 0.000 0.291 116 G HA3 0.567 4.528 3.960 0.001 0.000 0.291 116 G C -0.453 174.489 174.900 0.070 0.000 1.261 116 G CA 0.444 45.565 45.100 0.034 0.000 0.871 116 G HN 0.700 nan 8.290 nan 0.000 0.491 117 G N -1.503 107.322 108.800 0.041 0.000 2.390 117 G HA2 0.459 4.420 3.960 0.001 0.000 0.202 117 G HA3 0.459 4.420 3.960 0.001 0.000 0.202 117 G C 0.711 175.619 174.900 0.014 0.000 1.210 117 G CA 0.787 45.901 45.100 0.023 0.000 1.271 117 G HN 2.450 nan 8.290 nan 0.000 0.543 118 T N -0.759 113.793 114.554 -0.003 0.000 2.748 118 T HA 0.386 4.737 4.350 0.001 0.000 0.304 118 T C 1.397 176.106 174.700 0.015 0.000 1.041 118 T CA 1.214 63.305 62.100 -0.015 0.000 1.033 118 T CB 1.415 70.253 68.868 -0.050 0.000 0.995 118 T HN 0.850 nan 8.240 nan 0.000 0.536 119 Q N -0.403 119.404 119.800 0.012 0.000 2.061 119 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 119 Q C 2.043 178.071 176.000 0.046 0.000 0.984 119 Q CA 1.481 57.309 55.803 0.041 0.000 0.846 119 Q CB -0.287 28.466 28.738 0.024 0.000 0.902 119 Q HN 0.725 nan 8.270 nan 0.000 0.421 120 L N 0.345 121.571 121.223 0.004 0.000 2.017 120 L HA -0.086 4.254 4.340 0.001 0.000 0.208 120 L C 2.190 179.071 176.870 0.018 0.000 1.073 120 L CA 2.200 57.038 54.840 -0.003 0.000 0.745 120 L CB -0.794 41.243 42.059 -0.035 0.000 0.894 120 L HN 0.235 nan 8.230 nan 0.000 0.432 121 A N -1.511 121.312 122.820 0.004 0.000 1.933 121 A HA -0.182 4.139 4.320 0.001 0.000 0.218 121 A C 2.382 180.018 177.584 0.086 0.000 1.175 121 A CA 1.973 54.008 52.037 -0.003 0.000 0.628 121 A CB -0.922 18.076 19.000 -0.003 0.000 0.814 121 A HN 0.533 nan 8.150 nan 0.000 0.444 122 S N -0.164 115.618 115.700 0.138 0.000 2.368 122 S HA -0.023 4.447 4.470 0.001 0.000 0.225 122 S C 2.298 177.039 174.600 0.235 0.000 1.030 122 S CA 1.113 59.432 58.200 0.199 0.000 0.999 122 S CB -0.444 62.843 63.200 0.145 0.000 0.844 122 S HN 0.800 nan 8.310 nan 0.000 0.459 123 A N 1.278 124.250 122.820 0.254 0.000 1.972 123 A HA -0.002 4.319 4.320 0.001 0.000 0.219 123 A C 2.079 179.882 177.584 0.365 0.000 1.169 123 A CA 1.087 53.386 52.037 0.438 0.000 0.635 123 A CB -0.655 18.525 19.000 0.300 0.000 0.810 123 A HN 0.456 nan 8.150 nan 0.000 0.446 124 L N -1.482 119.825 121.223 0.140 0.000 2.093 124 L HA -0.156 4.185 4.340 0.001 0.000 0.208 124 L C 2.601 179.443 176.870 -0.047 0.000 1.085 124 L CA 1.063 55.916 54.840 0.022 0.000 0.755 124 L CB -0.631 41.422 42.059 -0.009 0.000 0.904 124 L HN 0.451 nan 8.230 nan 0.000 0.435 125 H N -0.808 118.303 119.070 0.068 0.000 2.387 125 H HA -0.107 4.449 4.556 0.000 0.000 0.299 125 H C 2.410 177.727 175.328 -0.019 0.000 1.090 125 H CA 1.579 57.656 56.048 0.049 0.000 1.332 125 H CB -0.074 29.714 29.762 0.043 0.000 1.386 125 H HN 0.144 nan 8.280 nan 0.000 0.516 126 V N 1.206 121.166 119.914 0.077 0.000 2.343 126 V HA -0.264 3.856 4.120 0.001 0.000 0.247 126 V C 2.846 178.748 176.094 -0.320 0.000 1.051 126 V CA 1.578 63.749 62.300 -0.214 0.000 1.036 126 V CB -1.048 30.503 31.823 -0.455 0.000 0.654 126 V HN 0.460 nan 8.190 nan 0.000 0.451 127 A N 0.020 122.742 122.820 -0.163 0.000 1.908 127 A HA -0.290 4.030 4.320 0.001 0.000 0.218 127 A C 2.414 179.779 177.584 -0.365 0.000 1.181 127 A CA 2.195 54.009 52.037 -0.371 0.000 0.627 127 A CB -0.626 17.824 19.000 -0.916 0.000 0.818 127 A HN 0.511 nan 8.150 nan 0.000 0.445 128 R N -0.311 120.108 120.500 -0.135 0.000 2.091 128 R HA -0.166 4.175 4.340 0.001 0.000 0.238 128 R C 2.302 178.656 176.300 0.091 0.000 1.136 128 R CA 2.391 58.589 56.100 0.163 0.000 0.959 128 R CB -0.564 29.891 30.300 0.258 0.000 0.856 128 R HN 0.670 nan 8.270 nan 0.000 0.437 129 T N -1.728 112.829 114.554 0.006 0.000 2.942 129 T HA 0.029 4.380 4.350 0.001 0.000 0.265 129 T C 2.015 176.676 174.700 -0.066 0.000 1.062 129 T CA 0.852 62.936 62.100 -0.027 0.000 1.139 129 T CB -0.193 68.641 68.868 -0.055 0.000 0.883 129 T HN 0.215 nan 8.240 nan 0.000 0.468 130 I N 1.638 122.134 120.570 -0.123 0.000 2.353 130 I HA -0.121 4.050 4.170 0.001 0.000 0.248 130 I C 2.843 178.952 176.117 -0.013 0.000 1.119 130 I CA 1.193 62.429 61.300 -0.108 0.000 1.417 130 I CB -0.780 37.115 38.000 -0.176 0.000 1.078 130 I HN 0.261 nan 8.210 nan 0.000 0.421 131 T N 0.708 115.289 114.554 0.045 0.000 2.684 131 T HA -0.208 4.143 4.350 0.001 0.000 0.267 131 T C 2.018 176.760 174.700 0.069 0.000 1.036 131 T CA 1.504 63.676 62.100 0.120 0.000 1.148 131 T CB -0.260 68.767 68.868 0.264 0.000 0.863 131 T HN 0.315 nan 8.240 nan 0.000 0.436 132 R N 0.339 120.870 120.500 0.052 0.000 2.115 132 R HA 0.059 4.399 4.340 0.001 0.000 0.230 132 R C 2.652 178.954 176.300 0.004 0.000 1.111 132 R CA 1.033 57.148 56.100 0.026 0.000 0.976 132 R CB -0.181 30.131 30.300 0.020 0.000 0.870 132 R HN 0.292 nan 8.270 nan 0.000 0.445 133 R N 0.816 121.310 120.500 -0.010 0.000 2.073 133 R HA -0.096 4.245 4.340 0.001 0.000 0.234 133 R C 2.155 178.448 176.300 -0.011 0.000 1.134 133 R CA 1.568 57.655 56.100 -0.021 0.000 0.952 133 R CB -0.273 30.002 30.300 -0.043 0.000 0.850 133 R HN 0.218 nan 8.270 nan 0.000 0.433 134 A N 0.853 123.673 122.820 0.001 0.000 1.908 134 A HA -0.234 4.087 4.320 0.001 0.000 0.218 134 A C 2.055 179.647 177.584 0.013 0.000 1.181 134 A CA 1.740 53.783 52.037 0.010 0.000 0.627 134 A CB -0.664 18.354 19.000 0.030 0.000 0.818 134 A HN 0.626 nan 8.150 nan 0.000 0.445 135 E N -0.258 119.952 120.200 0.018 0.000 2.085 135 E HA -0.238 4.113 4.350 0.001 0.000 0.194 135 E C 2.271 178.875 176.600 0.008 0.000 0.994 135 E CA 1.239 57.648 56.400 0.015 0.000 0.801 135 E CB -0.113 29.597 29.700 0.017 0.000 0.743 135 E HN 0.611 nan 8.360 nan 0.000 0.453 136 R N -0.016 120.485 120.500 0.001 0.000 2.091 136 R HA -0.192 4.148 4.340 0.001 0.000 0.238 136 R C 2.487 178.785 176.300 -0.003 0.000 1.136 136 R CA 1.614 57.711 56.100 -0.004 0.000 0.959 136 R CB -0.304 29.989 30.300 -0.011 0.000 0.856 136 R HN 0.149 nan 8.270 nan 0.000 0.437 137 Q N 1.152 120.949 119.800 -0.005 0.000 2.172 137 Q HA -0.028 4.312 4.340 0.001 0.000 0.200 137 Q C 1.821 177.824 176.000 0.004 0.000 0.964 137 Q CA 1.282 57.081 55.803 -0.006 0.000 0.855 137 Q CB -0.085 28.643 28.738 -0.016 0.000 0.918 137 Q HN 0.347 nan 8.270 nan 0.000 0.444 138 I N -0.760 119.815 120.570 0.010 0.000 2.226 138 I HA -0.253 3.917 4.170 0.001 0.000 0.245 138 I C 1.929 178.055 176.117 0.015 0.000 1.100 138 I CA 0.854 62.163 61.300 0.016 0.000 1.374 138 I CB -0.218 37.791 38.000 0.015 0.000 1.057 138 I HN 0.048 nan 8.210 nan 0.000 0.413 139 V N 0.235 120.156 119.914 0.011 0.000 2.427 139 V HA -0.305 3.816 4.120 0.001 0.000 0.248 139 V C 2.437 178.538 176.094 0.012 0.000 1.051 139 V CA 1.845 64.152 62.300 0.012 0.000 1.048 139 V CB -0.624 31.204 31.823 0.008 0.000 0.666 139 V HN 0.465 nan 8.190 nan 0.000 0.456 140 Q N -0.396 119.409 119.800 0.008 0.000 2.096 140 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 140 Q C 2.153 178.163 176.000 0.015 0.000 0.982 140 Q CA 2.173 57.981 55.803 0.008 0.000 0.850 140 Q CB -0.271 28.468 28.738 0.001 0.000 0.901 140 Q HN 0.566 nan 8.270 nan 0.000 0.422 141 L N 0.080 121.315 121.223 0.020 0.000 2.027 141 L HA -0.133 4.207 4.340 0.001 0.000 0.206 141 L C 2.276 179.168 176.870 0.036 0.000 1.074 141 L CA 2.032 56.891 54.840 0.032 0.000 0.745 141 L CB -0.591 41.493 42.059 0.041 0.000 0.898 141 L HN 0.437 nan 8.230 nan 0.000 0.433 142 M N -0.787 118.831 119.600 0.031 0.000 2.144 142 M HA -0.276 4.205 4.480 0.001 0.000 0.260 142 M C 2.178 178.497 176.300 0.032 0.000 1.067 142 M CA 1.778 57.098 55.300 0.033 0.000 1.095 142 M CB -0.166 32.450 32.600 0.026 0.000 1.365 142 M HN 0.250 nan 8.290 nan 0.000 0.406 143 R N -0.237 120.279 120.500 0.025 0.000 2.280 143 R HA -0.051 4.290 4.340 0.001 0.000 0.207 143 R C 1.281 177.596 176.300 0.025 0.000 1.043 143 R CA 1.020 57.133 56.100 0.023 0.000 1.006 143 R CB 0.023 30.332 30.300 0.016 0.000 0.885 143 R HN 0.595 nan 8.270 nan 0.000 0.467 144 E N -0.583 119.635 120.200 0.029 0.000 2.434 144 E HA 0.084 4.435 4.350 0.001 0.000 0.207 144 E C -0.159 176.465 176.600 0.040 0.000 0.929 144 E CA 0.272 56.691 56.400 0.032 0.000 1.001 144 E CB 0.823 30.542 29.700 0.031 0.000 1.016 144 E HN 0.090 nan 8.360 nan 0.000 0.502 145 E N 0.891 121.119 120.200 0.048 0.000 2.390 145 E HA 0.226 4.577 4.350 0.001 0.000 0.277 145 E C -1.062 175.581 176.600 0.072 0.000 0.939 145 E CA -0.452 55.984 56.400 0.060 0.000 0.769 145 E CB 1.562 31.304 29.700 0.069 0.000 1.251 145 E HN 0.011 nan 8.360 nan 0.000 0.450 146 Q N 1.435 121.288 119.800 0.088 0.000 2.289 146 Q HA 0.343 4.683 4.340 0.001 0.000 0.273 146 Q C 0.363 176.460 176.000 0.162 0.000 1.029 146 Q CA 0.200 56.072 55.803 0.115 0.000 0.896 146 Q CB 0.371 29.184 28.738 0.126 0.000 1.182 146 Q HN 0.422 nan 8.270 nan 0.000 0.385 147 I N -1.292 119.354 120.570 0.127 0.000 3.067 147 I HA 0.487 4.657 4.170 0.001 0.000 0.312 147 I C -0.365 175.716 176.117 -0.061 0.000 1.073 147 I CA -1.393 59.946 61.300 0.065 0.000 1.016 147 I CB 1.669 39.669 38.000 -0.000 0.000 1.227 147 I HN 0.310 nan 8.210 nan 0.000 0.456 148 N N 2.870 121.253 118.700 -0.528 0.000 2.400 148 N HA 0.058 4.799 4.740 0.001 0.000 0.267 148 N C 0.596 175.983 175.510 -0.206 0.000 1.208 148 N CA 0.151 52.816 53.050 -0.641 0.000 0.951 148 N CB 0.661 38.433 38.487 -1.191 0.000 1.227 148 N HN 0.591 nan 8.380 nan 0.000 0.488 149 Q N 1.848 121.613 119.800 -0.057 0.000 2.291 149 Q HA -0.116 4.225 4.340 0.001 0.000 0.205 149 Q C 0.318 176.348 176.000 0.051 0.000 0.970 149 Q CA 0.981 56.789 55.803 0.009 0.000 0.876 149 Q CB 0.128 28.888 28.738 0.037 0.000 0.935 149 Q HN 0.632 nan 8.270 nan 0.000 0.455 150 D N -0.014 120.431 120.400 0.075 0.000 2.178 150 D HA -0.108 4.533 4.640 0.001 0.000 0.201 150 D C 1.927 178.414 176.300 0.312 0.000 0.980 150 D CA 0.580 54.694 54.000 0.190 0.000 0.842 150 D CB 0.037 40.953 40.800 0.194 0.000 0.948 150 D HN 0.021 nan 8.370 nan 0.000 0.472 151 V N 0.611 120.614 119.914 0.148 0.000 2.343 151 V HA -0.203 3.918 4.120 0.001 0.000 0.247 151 V C 2.335 178.471 176.094 0.070 0.000 1.051 151 V CA 1.054 63.344 62.300 -0.017 0.000 1.036 151 V CB -0.385 31.345 31.823 -0.155 0.000 0.654 151 V HN 0.194 nan 8.190 nan 0.000 0.451 152 L N -0.131 121.127 121.223 0.059 0.000 2.083 152 L HA -0.112 4.229 4.340 0.001 0.000 0.209 152 L C 2.130 179.054 176.870 0.090 0.000 1.083 152 L CA 1.786 56.661 54.840 0.058 0.000 0.752 152 L CB -0.501 41.580 42.059 0.036 0.000 0.899 152 L HN 0.220 nan 8.230 nan 0.000 0.433 153 I N -1.364 119.285 120.570 0.131 0.000 2.127 153 I HA -0.339 3.831 4.170 0.001 0.000 0.241 153 I C 2.340 178.567 176.117 0.183 0.000 1.075 153 I CA 1.800 63.185 61.300 0.142 0.000 1.334 153 I CB -0.462 37.633 38.000 0.158 0.000 1.040 153 I HN 0.302 nan 8.210 nan 0.000 0.405 154 F N 1.383 121.416 119.950 0.138 0.000 2.134 154 F HA -0.219 4.309 4.527 0.001 0.000 0.299 154 F C 2.328 178.170 175.800 0.070 0.000 1.097 154 F CA 1.556 59.645 58.000 0.148 0.000 1.264 154 F CB -0.101 39.060 39.000 0.268 0.000 1.001 154 F HN -0.096 nan 8.300 nan 0.000 0.479 155 I N 0.636 121.215 120.570 0.015 0.000 2.315 155 I HA -0.276 3.894 4.170 0.001 0.000 0.248 155 I C 2.127 178.199 176.117 -0.075 0.000 1.117 155 I CA 1.317 62.574 61.300 -0.073 0.000 1.404 155 I CB -1.640 36.378 38.000 0.030 0.000 1.071 155 I HN 0.279 nan 8.210 nan 0.000 0.419 156 N N 1.595 120.277 118.700 -0.030 0.000 2.058 156 N HA -0.244 4.496 4.740 0.001 0.000 0.191 156 N C 1.977 177.456 175.510 -0.052 0.000 1.037 156 N CA 1.619 54.657 53.050 -0.021 0.000 0.848 156 N CB -0.177 38.312 38.487 0.004 0.000 1.021 156 N HN 0.034 nan 8.380 nan 0.000 0.422 157 R N -0.105 120.344 120.500 -0.084 0.000 2.120 157 R HA 0.016 4.356 4.340 0.001 0.000 0.234 157 R C 2.016 178.222 176.300 -0.157 0.000 1.123 157 R CA 0.657 56.700 56.100 -0.096 0.000 0.975 157 R CB -0.867 29.390 30.300 -0.072 0.000 0.866 157 R HN 0.352 nan 8.270 nan 0.000 0.446 158 L N 0.304 121.338 121.223 -0.315 0.000 2.131 158 L HA -0.131 4.210 4.340 0.001 0.000 0.210 158 L C 1.943 178.764 176.870 -0.081 0.000 1.092 158 L CA 2.257 56.886 54.840 -0.352 0.000 0.759 158 L CB -0.631 41.119 42.059 -0.514 0.000 0.903 158 L HN 0.366 nan 8.230 nan 0.000 0.435 159 S N -2.299 113.434 115.700 0.055 0.000 2.461 159 S HA -0.103 4.368 4.470 0.001 0.000 0.228 159 S C 1.636 176.338 174.600 0.170 0.000 1.005 159 S CA 0.764 59.089 58.200 0.209 0.000 0.942 159 S CB -0.517 62.782 63.200 0.166 0.000 0.776 159 S HN 0.457 nan 8.310 nan 0.000 0.514 160 D N 0.753 121.199 120.400 0.077 0.000 2.149 160 D HA -0.036 4.605 4.640 0.001 0.000 0.201 160 D C 1.542 177.900 176.300 0.097 0.000 0.972 160 D CA 1.068 55.119 54.000 0.085 0.000 0.835 160 D CB -0.573 40.242 40.800 0.025 0.000 0.966 160 D HN 0.577 nan 8.370 nan 0.000 0.476 161 Y N 0.696 120.944 120.300 -0.087 0.000 2.128 161 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 161 Y C 1.938 177.805 175.900 -0.054 0.000 1.154 161 Y CA 1.549 59.550 58.100 -0.166 0.000 1.149 161 Y CB -0.520 37.703 38.460 -0.395 0.000 0.976 161 Y HN -0.163 nan 8.280 nan 0.000 0.505 162 F N -0.865 119.059 119.950 -0.043 0.000 2.234 162 F HA -0.142 4.385 4.527 0.001 0.000 0.299 162 F C 2.235 177.933 175.800 -0.169 0.000 1.087 162 F CA 1.265 59.190 58.000 -0.124 0.000 1.340 162 F CB -1.335 37.721 39.000 0.094 0.000 1.031 162 F HN 0.204 nan 8.300 nan 0.000 0.500 163 F N 0.728 120.683 119.950 0.008 0.000 2.102 163 F HA -0.138 4.391 4.527 0.003 0.000 0.298 163 F C 2.335 178.081 175.800 -0.090 0.000 1.105 163 F CA 1.517 59.495 58.000 -0.037 0.000 1.239 163 F CB -0.696 38.332 39.000 0.048 0.000 0.991 163 F HN -0.095 nan 8.300 nan 0.000 0.474 164 A N 0.233 123.038 122.820 -0.025 0.000 1.930 164 A HA 0.004 4.324 4.320 0.001 0.000 0.217 164 A C 2.358 179.863 177.584 -0.132 0.000 1.175 164 A CA 1.572 53.566 52.037 -0.072 0.000 0.627 164 A CB -1.505 17.519 19.000 0.040 0.000 0.815 164 A HN 0.504 nan 8.150 nan 0.000 0.443 165 A N -0.150 122.511 122.820 -0.264 0.000 1.930 165 A HA 0.226 4.546 4.320 0.001 0.000 0.217 165 A C 2.466 179.918 177.584 -0.221 0.000 1.175 165 A CA 1.814 53.691 52.037 -0.268 0.000 0.627 165 A CB -0.899 17.827 19.000 -0.458 0.000 0.815 165 A HN 0.977 nan 8.150 nan 0.000 0.443 166 A N 0.030 122.666 122.820 -0.306 0.000 1.902 166 A HA -0.174 4.146 4.320 0.001 0.000 0.217 166 A C 2.255 179.674 177.584 -0.275 0.000 1.181 166 A CA 1.489 53.305 52.037 -0.369 0.000 0.623 166 A CB -0.480 17.989 19.000 -0.885 0.000 0.818 166 A HN 0.533 nan 8.150 nan 0.000 0.443 167 R N -2.222 118.082 120.500 -0.326 0.000 2.081 167 R HA -0.150 4.190 4.340 0.001 0.000 0.235 167 R C 2.147 178.410 176.300 -0.061 0.000 1.131 167 R CA 1.644 57.629 56.100 -0.192 0.000 0.960 167 R CB -0.553 29.595 30.300 -0.253 0.000 0.856 167 R HN 0.679 nan 8.270 nan 0.000 0.436 168 Y N 1.473 121.616 120.300 -0.261 0.000 2.181 168 Y HA -0.154 4.399 4.550 0.005 0.000 0.288 168 Y C 2.269 178.081 175.900 -0.146 0.000 1.146 168 Y CA 0.922 58.858 58.100 -0.273 0.000 1.164 168 Y CB -0.499 37.541 38.460 -0.701 0.000 0.982 168 Y HN 0.039 nan 8.280 nan 0.000 0.515 169 A N 0.441 123.128 122.820 -0.222 0.000 1.940 169 A HA -0.238 4.082 4.320 0.001 0.000 0.219 169 A C 2.158 179.639 177.584 -0.172 0.000 1.176 169 A CA 1.943 53.841 52.037 -0.231 0.000 0.631 169 A CB -0.771 18.147 19.000 -0.137 0.000 0.814 169 A HN 0.551 nan 8.150 nan 0.000 0.446 170 N N -1.405 117.234 118.700 -0.101 0.000 2.084 170 N HA -0.170 4.571 4.740 0.001 0.000 0.190 170 N C 1.601 177.075 175.510 -0.060 0.000 1.030 170 N CA 1.711 54.722 53.050 -0.065 0.000 0.849 170 N CB -0.651 37.823 38.487 -0.021 0.000 1.012 170 N HN 0.669 nan 8.380 nan 0.000 0.423 171 Y N 1.692 121.900 120.300 -0.153 0.000 2.165 171 Y HA -0.111 4.441 4.550 0.004 0.000 0.286 171 Y C 2.081 177.867 175.900 -0.191 0.000 1.155 171 Y CA 1.404 59.424 58.100 -0.133 0.000 1.164 171 Y CB -0.460 37.957 38.460 -0.071 0.000 0.978 171 Y HN 0.003 nan 8.280 nan 0.000 0.513 172 L N 0.106 121.128 121.223 -0.336 0.000 2.265 172 L HA -0.159 4.182 4.340 0.001 0.000 0.215 172 L C 1.421 178.112 176.870 -0.298 0.000 1.117 172 L CA 1.431 56.032 54.840 -0.399 0.000 0.782 172 L CB -0.330 41.489 42.059 -0.401 0.000 0.914 172 L HN 0.317 nan 8.230 nan 0.000 0.441 173 E N -0.495 119.543 120.200 -0.270 0.000 2.558 173 E HA 0.070 4.420 4.350 0.001 0.000 0.205 173 E C -0.219 176.242 176.600 -0.233 0.000 1.006 173 E CA -0.134 56.102 56.400 -0.273 0.000 0.961 173 E CB 0.580 30.122 29.700 -0.264 0.000 1.044 173 E HN 0.308 nan 8.360 nan 0.000 0.465 174 Q N 0.725 120.380 119.800 -0.242 0.000 2.475 174 Q HA -0.235 4.106 4.340 0.001 0.000 0.280 174 Q C -0.251 175.680 176.000 -0.114 0.000 1.234 174 Q CA 0.559 56.250 55.803 -0.186 0.000 0.873 174 Q CB -1.232 27.406 28.738 -0.166 0.000 1.256 174 Q HN 0.130 nan 8.270 nan 0.000 0.475 175 Q N 1.379 121.121 119.800 -0.096 0.000 2.340 175 Q HA 0.365 4.706 4.340 0.001 0.000 0.259 175 Q C -2.399 173.589 176.000 -0.020 0.000 0.964 175 Q CA -2.190 53.578 55.803 -0.057 0.000 0.900 175 Q CB 1.154 29.856 28.738 -0.061 0.000 1.228 175 Q HN 0.026 nan 8.270 nan 0.000 0.449 176 P HA 0.135 nan 4.420 nan 0.000 0.274 176 P C -0.769 176.542 177.300 0.018 0.000 1.231 176 P CA -0.200 62.910 63.100 0.016 0.000 0.790 176 P CB 0.898 32.607 31.700 0.014 0.000 0.951 177 D N 1.421 121.838 120.400 0.029 0.000 2.339 177 D HA 0.234 4.875 4.640 0.001 0.000 0.245 177 D C 0.100 176.420 176.300 0.034 0.000 1.115 177 D CA 0.218 54.237 54.000 0.032 0.000 0.917 177 D CB 0.686 41.509 40.800 0.038 0.000 1.192 177 D HN 0.214 nan 8.370 nan 0.000 0.428 178 M N 2.122 121.742 119.600 0.033 0.000 2.238 178 M HA 0.303 4.783 4.480 0.001 0.000 0.350 178 M C -1.243 175.091 176.300 0.056 0.000 1.138 178 M CA -0.448 54.874 55.300 0.036 0.000 1.040 178 M CB 0.926 33.542 32.600 0.026 0.000 1.639 178 M HN 0.193 nan 8.290 nan 0.000 0.451 179 L N 4.469 125.729 121.223 0.060 0.000 2.375 179 L HA 0.320 4.661 4.340 0.001 0.000 0.271 179 L C -0.452 176.491 176.870 0.121 0.000 1.107 179 L CA -0.990 53.903 54.840 0.088 0.000 0.806 179 L CB 0.362 42.460 42.059 0.064 0.000 1.146 179 L HN 0.594 nan 8.230 nan 0.000 0.447 180 Y N 2.178 122.486 120.300 0.013 0.000 2.712 180 Y HA -0.059 4.491 4.550 0.001 0.000 0.333 180 Y C 1.340 177.242 175.900 0.004 0.000 1.225 180 Y CA -0.645 57.458 58.100 0.005 0.000 1.499 180 Y CB 0.619 39.082 38.460 0.005 0.000 1.288 180 Y HN 0.555 nan 8.280 nan 0.000 0.575 181 R N 1.788 122.068 120.500 -0.368 0.000 2.200 181 R HA 0.116 4.457 4.340 0.001 0.000 0.208 181 R C -0.599 175.355 176.300 -0.577 0.000 1.033 181 R CA 1.061 56.943 56.100 -0.363 0.000 1.000 181 R CB -0.302 29.887 30.300 -0.184 0.000 0.906 181 R HN 0.685 nan 8.270 nan 0.000 0.462 182 N N 0.000 117.953 118.700 -1.245 0.000 1.763 182 N HA 0.000 4.741 4.740 0.001 0.000 0.220 182 N CA 0.000 52.610 53.050 -0.733 0.000 0.885 182 N CB 0.000 38.288 38.487 -0.332 0.000 1.341 182 N HN 0.000 nan 8.380 nan 0.000 0.667