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 3ci4_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKIYTKNGDK GQTRIIGKQI LYKNDPRVAA YGEVDELNSW VGYTKSLINS DATA SEQUENCE HTQVLSNELE EIQQLLFDCG HDLATPADDE RHSFKFKQEQ PTVWLEEKID DATA SEQUENCE NYTQVVPAVK KFILPGGTQL ASALHVARTI TRRAERQIVQ LMREEQINQD DATA SEQUENCE VLIFINRLSD YFFAAARYAN YLEQQPDMLY RNSKDVF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.044 176.094 -0.083 0.000 1.182 1 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 1 V CB 0.000 nan 31.823 nan 0.000 1.184 2 K N 4.740 125.047 120.400 -0.156 0.000 2.316 2 K HA 0.592 4.911 4.320 -0.002 0.000 0.267 2 K C 1.256 177.713 176.600 -0.238 0.000 1.025 2 K CA -0.417 55.681 56.287 -0.315 0.000 0.896 2 K CB 2.024 34.154 32.500 -0.616 0.000 1.124 2 K HN 0.868 nan 8.250 nan 0.000 0.451 3 I N 0.549 121.058 120.570 -0.101 0.000 2.614 3 I HA -0.120 4.048 4.170 -0.002 0.000 0.258 3 I C 0.421 176.569 176.117 0.051 0.000 1.189 3 I CA 0.453 61.758 61.300 0.008 0.000 1.462 3 I CB -0.320 37.728 38.000 0.080 0.000 1.092 3 I HN 0.381 nan 8.210 nan 0.000 0.442 4 Y N 1.691 122.004 120.300 0.020 0.000 2.452 4 Y HA 0.505 5.054 4.550 -0.002 0.000 0.348 4 Y C 1.500 177.410 175.900 0.016 0.000 0.985 4 Y CA -0.526 57.585 58.100 0.019 0.000 1.214 4 Y CB 0.262 38.733 38.460 0.017 0.000 1.136 4 Y HN 0.069 nan 8.280 nan 0.000 0.523 5 T N -0.719 113.871 114.554 0.060 0.000 3.051 5 T HA 0.099 4.448 4.350 -0.002 0.000 0.255 5 T C 0.888 175.627 174.700 0.063 0.000 1.085 5 T CA 0.426 62.535 62.100 0.015 0.000 1.109 5 T CB -0.292 68.581 68.868 0.008 0.000 0.921 5 T HN 0.833 nan 8.240 nan 0.000 0.488 6 K N 0.089 120.554 120.400 0.108 0.000 3.547 6 K HA -0.204 4.115 4.320 -0.002 0.000 0.309 6 K C 0.720 177.351 176.600 0.052 0.000 1.324 6 K CA 0.945 57.286 56.287 0.090 0.000 0.988 6 K CB -1.829 30.729 32.500 0.097 0.000 1.261 6 K HN 0.336 nan 8.250 nan 0.000 0.444 7 N N 0.458 119.181 118.700 0.040 0.000 2.309 7 N HA -0.075 4.664 4.740 -0.002 0.000 0.182 7 N C 1.710 177.231 175.510 0.018 0.000 1.018 7 N CA 1.658 54.721 53.050 0.022 0.000 0.876 7 N CB -0.173 38.323 38.487 0.014 0.000 0.972 7 N HN 0.510 nan 8.380 nan 0.000 0.434 8 G N -0.108 108.709 108.800 0.029 0.000 2.985 8 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.209 8 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.209 8 G C 0.845 175.761 174.900 0.027 0.000 1.165 8 G CA -0.081 45.034 45.100 0.025 0.000 0.776 8 G HN 0.105 nan 8.290 nan 0.000 0.541 9 D N 0.392 120.810 120.400 0.030 0.000 2.264 9 D HA -0.020 4.619 4.640 -0.002 0.000 0.208 9 D C 2.178 178.494 176.300 0.027 0.000 0.966 9 D CA 0.567 54.584 54.000 0.030 0.000 0.864 9 D CB 0.246 41.064 40.800 0.031 0.000 0.933 9 D HN 0.202 nan 8.370 nan 0.000 0.499 10 K N -1.109 119.304 120.400 0.023 0.000 2.374 10 K HA 0.346 4.665 4.320 -0.002 0.000 0.196 10 K C 1.369 177.995 176.600 0.044 0.000 1.023 10 K CA 0.476 56.779 56.287 0.027 0.000 1.103 10 K CB 0.633 33.139 32.500 0.012 0.000 0.848 10 K HN 0.336 nan 8.250 nan 0.000 0.528 11 G N 0.507 109.332 108.800 0.042 0.000 2.176 11 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.232 11 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.232 11 G C -0.079 174.847 174.900 0.042 0.000 0.986 11 G CA -0.037 45.112 45.100 0.083 0.000 0.643 11 G HN 0.467 nan 8.290 nan 0.000 0.522 12 Q N -0.335 119.431 119.800 -0.057 0.000 2.297 12 Q HA 0.757 5.096 4.340 -0.002 0.000 0.268 12 Q C -0.514 175.454 176.000 -0.052 0.000 1.045 12 Q CA -0.221 55.502 55.803 -0.133 0.000 0.861 12 Q CB 2.336 30.932 28.738 -0.237 0.000 1.344 12 Q HN 0.177 nan 8.270 nan 0.000 0.452 13 T N 0.023 114.554 114.554 -0.039 0.000 2.840 13 T HA 0.355 4.704 4.350 -0.002 0.000 0.317 13 T C -1.434 173.275 174.700 0.014 0.000 1.401 13 T CA -0.739 61.364 62.100 0.005 0.000 1.028 13 T CB 1.201 70.090 68.868 0.034 0.000 1.317 13 T HN 0.359 nan 8.240 nan 0.000 0.495 14 R N 2.363 122.879 120.500 0.027 0.000 2.490 14 R HA 0.530 4.869 4.340 -0.002 0.000 0.278 14 R C 0.547 176.879 176.300 0.054 0.000 1.069 14 R CA -0.322 55.793 56.100 0.024 0.000 1.080 14 R CB 0.585 30.891 30.300 0.010 0.000 1.030 14 R HN 0.717 nan 8.270 nan 0.000 0.491 15 I N -1.055 119.538 120.570 0.038 0.000 3.830 15 I HA 0.455 4.624 4.170 -0.002 0.000 0.272 15 I C 0.390 176.454 176.117 -0.088 0.000 1.333 15 I CA -1.082 60.231 61.300 0.023 0.000 1.006 15 I CB 0.586 38.631 38.000 0.074 0.000 1.472 15 I HN 0.322 nan 8.210 nan 0.000 0.604 16 I N 1.730 122.187 120.570 -0.189 0.000 2.556 16 I HA 0.391 4.560 4.170 -0.002 0.000 0.284 16 I C 0.863 176.828 176.117 -0.253 0.000 1.114 16 I CA 1.034 62.141 61.300 -0.322 0.000 1.418 16 I CB 0.039 37.755 38.000 -0.473 0.000 1.394 16 I HN 1.018 nan 8.210 nan 0.000 0.552 17 G N 6.242 114.885 108.800 -0.263 0.000 2.587 17 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.212 17 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.212 17 G C 0.333 175.242 174.900 0.015 0.000 1.327 17 G CA -0.496 44.612 45.100 0.014 0.000 0.898 17 G HN 0.556 nan 8.290 nan 0.000 0.551 18 K N 0.389 120.811 120.400 0.036 0.000 2.361 18 K HA 0.083 4.402 4.320 -0.002 0.000 0.196 18 K C 1.360 177.966 176.600 0.010 0.000 1.039 18 K CA 0.459 56.760 56.287 0.023 0.000 1.001 18 K CB 0.124 32.639 32.500 0.025 0.000 0.795 18 K HN 0.628 nan 8.250 nan 0.000 0.495 19 Q N 1.550 121.356 119.800 0.010 0.000 2.337 19 Q HA 0.173 4.512 4.340 -0.002 0.000 0.270 19 Q C 0.325 176.326 176.000 0.002 0.000 1.002 19 Q CA 0.059 55.866 55.803 0.008 0.000 0.888 19 Q CB 0.681 29.429 28.738 0.017 0.000 1.222 19 Q HN 0.262 nan 8.270 nan 0.000 0.400 20 I N -0.359 120.203 120.570 -0.013 0.000 2.525 20 I HA 0.634 4.803 4.170 -0.002 0.000 0.301 20 I C -1.013 175.078 176.117 -0.043 0.000 0.992 20 I CA -0.992 60.290 61.300 -0.030 0.000 1.162 20 I CB 1.108 39.073 38.000 -0.058 0.000 1.332 20 I HN 0.450 nan 8.210 nan 0.000 0.458 21 L N 3.931 125.129 121.223 -0.041 0.000 2.376 21 L HA 0.488 4.827 4.340 -0.002 0.000 0.258 21 L C -0.969 175.863 176.870 -0.064 0.000 1.013 21 L CA -0.925 53.900 54.840 -0.024 0.000 0.822 21 L CB 2.157 44.245 42.059 0.049 0.000 1.388 21 L HN 0.520 nan 8.230 nan 0.000 0.413 22 Y N 0.770 121.072 120.300 0.005 0.000 2.550 22 Y HA -0.046 4.503 4.550 -0.002 0.000 0.343 22 Y C 1.372 177.263 175.900 -0.016 0.000 1.245 22 Y CA 0.286 58.384 58.100 -0.004 0.000 1.462 22 Y CB 0.497 38.953 38.460 -0.007 0.000 1.340 22 Y HN 0.450 nan 8.280 nan 0.000 0.604 23 K N 1.133 121.627 120.400 0.158 0.000 2.283 23 K HA -0.143 4.176 4.320 -0.002 0.000 0.202 23 K C 1.216 177.830 176.600 0.024 0.000 1.048 23 K CA 1.183 57.503 56.287 0.056 0.000 0.948 23 K CB -0.056 32.469 32.500 0.042 0.000 0.742 23 K HN 0.653 nan 8.250 nan 0.000 0.458 24 N N 0.713 119.445 118.700 0.054 0.000 2.398 24 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 24 N C -0.145 175.365 175.510 -0.000 0.000 1.122 24 N CA 0.287 53.337 53.050 0.000 0.000 0.866 24 N CB -0.080 38.392 38.487 -0.025 0.000 0.970 24 N HN 0.065 nan 8.380 nan 0.000 0.462 25 D N 2.286 122.711 120.400 0.041 0.000 2.525 25 D HA -0.016 4.623 4.640 -0.002 0.000 0.235 25 D C -1.202 175.093 176.300 -0.009 0.000 1.137 25 D CA -1.110 52.912 54.000 0.036 0.000 0.868 25 D CB 1.757 42.600 40.800 0.072 0.000 1.180 25 D HN 0.057 nan 8.370 nan 0.000 0.465 26 P HA -0.178 nan 4.420 nan 0.000 0.217 26 P C 1.389 178.678 177.300 -0.018 0.000 1.148 26 P CA 1.044 64.137 63.100 -0.013 0.000 0.828 26 P CB 0.143 31.846 31.700 0.005 0.000 0.783 27 R N 0.126 120.631 120.500 0.008 0.000 2.073 27 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 27 R C 2.075 178.309 176.300 -0.110 0.000 1.134 27 R CA 1.532 57.658 56.100 0.044 0.000 0.952 27 R CB -0.704 29.671 30.300 0.125 0.000 0.850 27 R HN -0.007 nan 8.270 nan 0.000 0.433 28 V N 1.043 120.825 119.914 -0.220 0.000 2.427 28 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 28 V C 2.471 178.252 176.094 -0.521 0.000 1.051 28 V CA 1.794 63.745 62.300 -0.582 0.000 1.048 28 V CB -0.679 30.983 31.823 -0.268 0.000 0.666 28 V HN 0.525 nan 8.190 nan 0.000 0.456 29 A N 0.074 122.745 122.820 -0.249 0.000 1.933 29 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 29 A C 2.425 179.916 177.584 -0.155 0.000 1.175 29 A CA 2.025 53.960 52.037 -0.171 0.000 0.628 29 A CB -0.685 18.260 19.000 -0.092 0.000 0.814 29 A HN 0.552 nan 8.150 nan 0.000 0.444 30 A N -0.207 122.537 122.820 -0.126 0.000 1.845 30 A HA -0.066 4.253 4.320 -0.002 0.000 0.215 30 A C 2.162 179.747 177.584 0.003 0.000 1.195 30 A CA 1.648 53.664 52.037 -0.035 0.000 0.616 30 A CB -1.076 17.940 19.000 0.028 0.000 0.832 30 A HN 1.039 nan 8.150 nan 0.000 0.443 31 Y N -0.981 119.312 120.300 -0.011 0.000 2.439 31 Y HA 0.276 4.825 4.550 -0.002 0.000 0.292 31 Y C 2.107 177.993 175.900 -0.024 0.000 1.130 31 Y CA 0.260 58.347 58.100 -0.022 0.000 1.254 31 Y CB -1.202 37.245 38.460 -0.022 0.000 1.000 31 Y HN 0.098 nan 8.280 nan 0.000 0.554 32 G N 1.003 109.669 108.800 -0.224 0.000 2.418 32 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 32 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 32 G C 1.536 176.408 174.900 -0.046 0.000 1.158 32 G CA 1.012 46.035 45.100 -0.128 0.000 0.771 32 G HN 0.388 nan 8.290 nan 0.000 0.545 33 E N 0.359 120.533 120.200 -0.043 0.000 2.107 33 E HA -0.043 4.306 4.350 -0.002 0.000 0.191 33 E C 2.855 179.462 176.600 0.011 0.000 0.982 33 E CA 0.515 56.905 56.400 -0.017 0.000 0.809 33 E CB -0.384 29.306 29.700 -0.018 0.000 0.756 33 E HN 0.324 nan 8.360 nan 0.000 0.459 34 V N 1.950 121.879 119.914 0.025 0.000 2.407 34 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 34 V C 2.215 178.309 176.094 0.000 0.000 1.055 34 V CA 2.059 64.378 62.300 0.033 0.000 1.049 34 V CB -0.481 31.366 31.823 0.040 0.000 0.662 34 V HN 0.166 nan 8.190 nan 0.000 0.455 35 D N -0.062 120.331 120.400 -0.011 0.000 2.117 35 D HA -0.202 4.437 4.640 -0.002 0.000 0.198 35 D C 2.224 178.524 176.300 -0.000 0.000 0.982 35 D CA 1.548 55.520 54.000 -0.047 0.000 0.828 35 D CB -0.069 40.725 40.800 -0.009 0.000 0.967 35 D HN 0.550 nan 8.370 nan 0.000 0.464 36 E N -0.695 119.519 120.200 0.022 0.000 2.077 36 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 36 E C 2.181 178.840 176.600 0.098 0.000 0.989 36 E CA 0.711 57.141 56.400 0.051 0.000 0.800 36 E CB -0.188 29.525 29.700 0.022 0.000 0.746 36 E HN 0.260 nan 8.360 nan 0.000 0.452 37 L N 1.570 122.844 121.223 0.084 0.000 2.042 37 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 37 L C 1.898 178.872 176.870 0.174 0.000 1.076 37 L CA 2.175 57.097 54.840 0.136 0.000 0.749 37 L CB -0.830 41.304 42.059 0.126 0.000 0.893 37 L HN 0.180 nan 8.230 nan 0.000 0.432 38 N N -1.485 117.275 118.700 0.100 0.000 2.104 38 N HA -0.214 4.524 4.740 -0.002 0.000 0.190 38 N C 1.749 177.321 175.510 0.102 0.000 1.024 38 N CA 1.330 54.423 53.050 0.073 0.000 0.853 38 N CB 0.009 38.441 38.487 -0.092 0.000 1.008 38 N HN 0.432 nan 8.380 nan 0.000 0.424 39 S N 0.049 115.810 115.700 0.102 0.000 2.368 39 S HA -0.154 4.315 4.470 -0.002 0.000 0.225 39 S C 1.391 176.084 174.600 0.156 0.000 1.030 39 S CA 0.707 58.979 58.200 0.120 0.000 0.999 39 S CB -0.512 62.754 63.200 0.110 0.000 0.844 39 S HN 0.516 nan 8.310 nan 0.000 0.459 40 W N 2.446 123.776 121.300 0.050 0.000 2.338 40 W HA -0.169 4.489 4.660 -0.003 0.000 0.304 40 W C 1.748 178.326 176.519 0.098 0.000 1.212 40 W CA 1.079 58.462 57.345 0.064 0.000 1.264 40 W CB -0.366 29.087 29.460 -0.012 0.000 1.142 40 W HN 0.108 nan 8.180 nan 0.000 0.512 41 V N 1.257 121.229 119.914 0.098 0.000 2.343 41 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 41 V C 2.705 178.793 176.094 -0.009 0.000 1.051 41 V CA 2.172 64.512 62.300 0.066 0.000 1.036 41 V CB -1.677 30.287 31.823 0.236 0.000 0.654 41 V HN 0.338 nan 8.190 nan 0.000 0.451 42 G N -1.351 107.462 108.800 0.023 0.000 2.446 42 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.217 42 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.217 42 G C 1.573 176.419 174.900 -0.089 0.000 1.168 42 G CA 1.314 46.418 45.100 0.008 0.000 0.771 42 G HN 0.561 nan 8.290 nan 0.000 0.551 43 Y N 1.827 121.951 120.300 -0.293 0.000 2.181 43 Y HA -0.135 4.414 4.550 -0.002 0.000 0.288 43 Y C 3.130 178.725 175.900 -0.507 0.000 1.146 43 Y CA 2.174 60.008 58.100 -0.444 0.000 1.164 43 Y CB -0.439 37.613 38.460 -0.679 0.000 0.982 43 Y HN 0.200 nan 8.280 nan 0.000 0.515 44 T N 0.433 114.624 114.554 -0.605 0.000 2.720 44 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 44 T C 1.884 176.424 174.700 -0.266 0.000 1.037 44 T CA 1.878 63.720 62.100 -0.430 0.000 1.144 44 T CB -0.285 68.428 68.868 -0.258 0.000 0.864 44 T HN 0.283 nan 8.240 nan 0.000 0.444 45 K N 1.122 121.418 120.400 -0.173 0.000 2.147 45 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 45 K C 2.431 178.950 176.600 -0.136 0.000 1.049 45 K CA 1.441 57.678 56.287 -0.083 0.000 0.936 45 K CB -0.155 32.340 32.500 -0.007 0.000 0.722 45 K HN 0.432 nan 8.250 nan 0.000 0.446 46 S N 0.198 115.758 115.700 -0.234 0.000 2.547 46 S HA -0.042 4.427 4.470 -0.002 0.000 0.235 46 S C 1.579 176.022 174.600 -0.261 0.000 0.980 46 S CA 0.526 58.584 58.200 -0.236 0.000 0.941 46 S CB -0.238 62.790 63.200 -0.288 0.000 0.763 46 S HN 0.314 nan 8.310 nan 0.000 0.532 47 L N 0.869 121.914 121.223 -0.296 0.000 2.567 47 L HA 0.336 4.675 4.340 -0.002 0.000 0.225 47 L C 0.477 177.272 176.870 -0.125 0.000 1.119 47 L CA -0.299 54.402 54.840 -0.230 0.000 0.871 47 L CB -0.282 41.619 42.059 -0.263 0.000 1.036 47 L HN 0.269 nan 8.230 nan 0.000 0.459 48 I N 2.600 123.111 120.570 -0.097 0.000 2.845 48 I HA -0.111 4.058 4.170 -0.002 0.000 0.296 48 I C 0.199 176.295 176.117 -0.035 0.000 1.216 48 I CA 0.705 61.976 61.300 -0.048 0.000 1.438 48 I CB -0.138 37.849 38.000 -0.023 0.000 1.342 48 I HN 0.389 nan 8.210 nan 0.000 0.577 49 N N 2.625 121.317 118.700 -0.013 0.000 3.091 49 N HA 0.239 4.978 4.740 -0.002 0.000 0.329 49 N C 0.497 176.023 175.510 0.028 0.000 1.430 49 N CA -0.318 52.738 53.050 0.010 0.000 0.755 49 N CB 0.193 38.693 38.487 0.022 0.000 1.626 49 N HN 0.404 nan 8.380 nan 0.000 0.614 50 S N -1.621 114.104 115.700 0.041 0.000 2.419 50 S HA -0.178 4.291 4.470 -0.002 0.000 0.233 50 S C 1.124 175.693 174.600 -0.050 0.000 1.016 50 S CA 1.073 59.267 58.200 -0.011 0.000 0.974 50 S CB -0.871 62.302 63.200 -0.045 0.000 0.786 50 S HN 0.625 nan 8.310 nan 0.000 0.492 51 H N 1.824 120.859 119.070 -0.058 0.000 2.470 51 H HA 0.102 4.657 4.556 -0.002 0.000 0.289 51 H C 2.048 177.318 175.328 -0.096 0.000 1.033 51 H CA 1.676 57.676 56.048 -0.080 0.000 1.331 51 H CB -0.021 29.683 29.762 -0.096 0.000 1.414 51 H HN 0.725 nan 8.280 nan 0.000 0.545 52 T N -2.913 111.661 114.554 0.033 0.000 3.132 52 T HA 0.059 4.408 4.350 -0.002 0.000 0.274 52 T C 1.576 176.273 174.700 -0.005 0.000 1.011 52 T CA -0.182 61.901 62.100 -0.029 0.000 0.899 52 T CB 0.429 69.270 68.868 -0.045 0.000 1.089 52 T HN 0.001 nan 8.240 nan 0.000 0.543 53 Q N 2.537 122.341 119.800 0.007 0.000 2.173 53 Q HA -0.153 4.186 4.340 -0.002 0.000 0.208 53 Q C 2.210 178.243 176.000 0.055 0.000 0.989 53 Q CA 2.385 58.203 55.803 0.024 0.000 0.872 53 Q CB -1.042 27.704 28.738 0.014 0.000 0.909 53 Q HN 0.675 nan 8.270 nan 0.000 0.420 54 V N -2.077 117.876 119.914 0.065 0.000 2.828 54 V HA -0.168 3.951 4.120 -0.002 0.000 0.260 54 V C 1.852 178.050 176.094 0.172 0.000 1.101 54 V CA 1.691 64.065 62.300 0.123 0.000 1.123 54 V CB -0.699 31.221 31.823 0.161 0.000 0.704 54 V HN 0.347 nan 8.190 nan 0.000 0.493 55 L N 0.223 121.531 121.223 0.141 0.000 2.509 55 L HA 0.085 4.424 4.340 -0.002 0.000 0.222 55 L C 2.705 179.684 176.870 0.182 0.000 1.123 55 L CA 0.994 55.947 54.840 0.189 0.000 0.856 55 L CB -0.178 41.968 42.059 0.145 0.000 0.985 55 L HN 0.429 nan 8.230 nan 0.000 0.456 56 S N 0.576 116.356 115.700 0.133 0.000 2.356 56 S HA -0.161 4.308 4.470 -0.002 0.000 0.223 56 S C 1.832 176.516 174.600 0.140 0.000 1.032 56 S CA 1.572 59.839 58.200 0.112 0.000 1.005 56 S CB -0.057 63.187 63.200 0.073 0.000 0.867 56 S HN 0.470 nan 8.310 nan 0.000 0.449 57 N N 1.807 120.597 118.700 0.150 0.000 2.142 57 N HA -0.111 4.628 4.740 -0.002 0.000 0.186 57 N C 1.811 177.449 175.510 0.214 0.000 1.023 57 N CA 1.591 54.734 53.050 0.155 0.000 0.852 57 N CB -0.632 37.938 38.487 0.138 0.000 0.998 57 N HN 0.814 nan 8.380 nan 0.000 0.424 58 E N 1.183 121.559 120.200 0.292 0.000 2.204 58 E HA -0.107 4.241 4.350 -0.002 0.000 0.194 58 E C 1.901 178.717 176.600 0.360 0.000 0.989 58 E CA 0.612 57.268 56.400 0.425 0.000 0.824 58 E CB -0.428 29.508 29.700 0.394 0.000 0.756 58 E HN 0.321 nan 8.360 nan 0.000 0.477 59 L N 0.898 122.297 121.223 0.293 0.000 2.109 59 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 59 L C 2.800 179.812 176.870 0.238 0.000 1.086 59 L CA 1.459 56.474 54.840 0.291 0.000 0.760 59 L CB -0.401 41.813 42.059 0.258 0.000 0.910 59 L HN 0.224 nan 8.230 nan 0.000 0.437 60 E N 0.441 120.754 120.200 0.188 0.000 2.072 60 E HA -0.285 4.064 4.350 -0.002 0.000 0.191 60 E C 2.027 178.713 176.600 0.142 0.000 0.985 60 E CA 1.260 57.748 56.400 0.147 0.000 0.801 60 E CB 0.189 29.954 29.700 0.109 0.000 0.750 60 E HN 0.316 nan 8.360 nan 0.000 0.452 61 E N 0.850 121.134 120.200 0.139 0.000 2.077 61 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 61 E C 1.896 178.555 176.600 0.099 0.000 0.989 61 E CA 1.303 57.735 56.400 0.053 0.000 0.800 61 E CB -0.288 29.389 29.700 -0.038 0.000 0.746 61 E HN 0.382 nan 8.360 nan 0.000 0.452 62 I N 0.562 121.275 120.570 0.238 0.000 2.208 62 I HA -0.332 3.837 4.170 -0.002 0.000 0.245 62 I C 2.539 178.809 176.117 0.255 0.000 1.097 62 I CA 1.452 62.931 61.300 0.297 0.000 1.363 62 I CB -0.355 37.831 38.000 0.311 0.000 1.051 62 I HN 0.239 nan 8.210 nan 0.000 0.413 63 Q N 0.134 120.074 119.800 0.233 0.000 2.135 63 Q HA -0.245 4.094 4.340 -0.002 0.000 0.204 63 Q C 2.287 178.457 176.000 0.284 0.000 0.981 63 Q CA 1.230 57.172 55.803 0.231 0.000 0.856 63 Q CB -0.157 28.717 28.738 0.226 0.000 0.902 63 Q HN 0.560 nan 8.270 nan 0.000 0.425 64 Q N 0.459 120.387 119.800 0.215 0.000 2.050 64 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 64 Q C 2.261 178.353 176.000 0.153 0.000 0.980 64 Q CA 1.080 56.990 55.803 0.179 0.000 0.840 64 Q CB -0.258 28.512 28.738 0.052 0.000 0.898 64 Q HN 0.429 nan 8.270 nan 0.000 0.424 65 L N 0.289 121.560 121.223 0.080 0.000 2.141 65 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 65 L C 2.392 179.230 176.870 -0.054 0.000 1.094 65 L CA 0.661 55.486 54.840 -0.025 0.000 0.763 65 L CB -0.393 41.614 42.059 -0.087 0.000 0.908 65 L HN 0.162 nan 8.230 nan 0.000 0.437 66 L N -1.741 119.525 121.223 0.072 0.000 2.141 66 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 66 L C 2.413 179.258 176.870 -0.042 0.000 1.094 66 L CA 1.131 55.983 54.840 0.019 0.000 0.763 66 L CB -0.419 41.672 42.059 0.053 0.000 0.908 66 L HN 0.133 nan 8.230 nan 0.000 0.437 67 F N 0.621 120.577 119.950 0.010 0.000 2.134 67 F HA -0.237 4.288 4.527 -0.003 0.000 0.299 67 F C 2.336 178.132 175.800 -0.006 0.000 1.097 67 F CA 1.355 59.363 58.000 0.013 0.000 1.264 67 F CB -0.181 38.830 39.000 0.019 0.000 1.001 67 F HN 0.131 nan 8.300 nan 0.000 0.479 68 D N -0.349 120.141 120.400 0.150 0.000 2.104 68 D HA -0.188 4.451 4.640 -0.002 0.000 0.194 68 D C 2.392 178.670 176.300 -0.037 0.000 0.994 68 D CA 1.464 55.508 54.000 0.072 0.000 0.830 68 D CB -0.913 39.950 40.800 0.106 0.000 0.959 68 D HN 0.252 nan 8.370 nan 0.000 0.452 69 C N 0.723 119.840 119.300 -0.305 0.000 2.413 69 C HA -0.063 4.395 4.460 -0.002 0.000 0.276 69 C C 2.798 177.709 174.990 -0.132 0.000 1.236 69 C CA 1.083 59.852 59.018 -0.416 0.000 1.735 69 C CB -1.260 26.206 27.740 -0.458 0.000 2.031 69 C HN 0.471 nan 8.230 nan 0.000 0.474 70 G N -0.945 107.824 108.800 -0.052 0.000 2.408 70 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.217 70 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.217 70 G C 1.170 176.032 174.900 -0.063 0.000 1.150 70 G CA 1.272 46.362 45.100 -0.016 0.000 0.776 70 G HN 0.751 nan 8.290 nan 0.000 0.542 71 H N 0.971 120.006 119.070 -0.060 0.000 2.289 71 H HA -0.132 4.422 4.556 -0.002 0.000 0.294 71 H C 2.047 177.360 175.328 -0.025 0.000 1.095 71 H CA 2.365 58.383 56.048 -0.051 0.000 1.256 71 H CB -0.098 29.680 29.762 0.026 0.000 1.359 71 H HN 0.254 nan 8.280 nan 0.000 0.487 72 D N -0.067 120.410 120.400 0.128 0.000 2.144 72 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 72 D C 2.416 178.735 176.300 0.032 0.000 0.978 72 D CA 1.045 55.135 54.000 0.151 0.000 0.833 72 D CB -0.226 40.606 40.800 0.052 0.000 0.961 72 D HN 0.416 nan 8.370 nan 0.000 0.470 73 L N 0.339 121.547 121.223 -0.026 0.000 2.131 73 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 73 L C 2.229 179.137 176.870 0.064 0.000 1.092 73 L CA 1.050 55.916 54.840 0.043 0.000 0.759 73 L CB -0.352 41.773 42.059 0.110 0.000 0.903 73 L HN -0.006 nan 8.230 nan 0.000 0.435 74 A N -1.272 121.431 122.820 -0.195 0.000 2.206 74 A HA 0.006 4.325 4.320 -0.002 0.000 0.211 74 A C 0.962 178.429 177.584 -0.195 0.000 1.158 74 A CA 0.614 52.415 52.037 -0.394 0.000 0.761 74 A CB -0.416 18.005 19.000 -0.964 0.000 0.801 74 A HN 0.286 nan 8.150 nan 0.000 0.473 75 T N 2.720 117.216 114.554 -0.096 0.000 2.743 75 T HA 0.468 4.817 4.350 -0.002 0.000 0.292 75 T C -2.831 171.940 174.700 0.117 0.000 0.972 75 T CA -1.174 60.904 62.100 -0.036 0.000 0.967 75 T CB 1.416 70.260 68.868 -0.040 0.000 0.926 75 T HN 0.048 nan 8.240 nan 0.000 0.459 76 P HA 0.225 nan 4.420 nan 0.000 0.269 76 P C 0.475 177.776 177.300 0.001 0.000 1.209 76 P CA -0.299 62.840 63.100 0.066 0.000 0.776 76 P CB 0.541 32.263 31.700 0.037 0.000 0.876 77 A N 2.863 125.712 122.820 0.048 0.000 2.015 77 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 77 A C 1.204 178.723 177.584 -0.109 0.000 1.163 77 A CA 1.695 53.696 52.037 -0.061 0.000 0.646 77 A CB -0.998 18.072 19.000 0.115 0.000 0.806 77 A HN 0.627 nan 8.150 nan 0.000 0.448 78 D N -0.566 119.810 120.400 -0.039 0.000 2.358 78 D HA 0.037 4.676 4.640 -0.002 0.000 0.224 78 D C -0.200 176.080 176.300 -0.033 0.000 1.123 78 D CA -0.342 53.638 54.000 -0.034 0.000 0.833 78 D CB -0.452 40.346 40.800 -0.005 0.000 0.946 78 D HN 0.295 nan 8.370 nan 0.000 0.505 79 D N 0.600 120.972 120.400 -0.046 0.000 2.336 79 D HA 0.139 4.778 4.640 -0.002 0.000 0.249 79 D C 1.256 177.535 176.300 -0.034 0.000 1.213 79 D CA 0.223 54.217 54.000 -0.010 0.000 0.870 79 D CB 1.050 41.874 40.800 0.040 0.000 1.076 79 D HN 0.350 nan 8.370 nan 0.000 0.483 80 E N 2.859 123.039 120.200 -0.034 0.000 2.153 80 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 80 E C 1.978 178.521 176.600 -0.096 0.000 0.988 80 E CA 0.986 57.351 56.400 -0.057 0.000 0.811 80 E CB -0.173 nan 29.700 nan 0.000 0.746 80 E HN 0.366 nan 8.360 nan 0.000 0.466 81 R N -0.712 119.703 120.500 -0.141 0.000 2.290 81 R HA 0.175 4.514 4.340 -0.002 0.000 0.197 81 R C 0.098 176.081 176.300 -0.529 0.000 0.913 81 R CA 0.385 56.282 56.100 -0.340 0.000 1.040 81 R CB -0.080 29.955 30.300 -0.441 0.000 0.992 81 R HN 0.758 nan 8.270 nan 0.000 0.500 82 H N -1.223 117.826 119.070 -0.035 0.000 2.717 82 H HA 0.590 5.145 4.556 -0.002 0.000 0.366 82 H C -0.733 174.563 175.328 -0.054 0.000 1.132 82 H CA -0.569 55.472 56.048 -0.011 0.000 1.180 82 H CB 2.299 32.058 29.762 -0.006 0.000 1.678 82 H HN 0.047 nan 8.280 nan 0.000 0.537 83 S N 1.299 117.071 115.700 0.119 0.000 2.648 83 S HA 0.446 4.915 4.470 -0.002 0.000 0.305 83 S C -0.521 174.190 174.600 0.184 0.000 1.094 83 S CA -0.777 57.429 58.200 0.010 0.000 0.983 83 S CB 1.077 64.289 63.200 0.019 0.000 1.101 83 S HN 0.242 nan 8.310 nan 0.000 0.514 84 F N 1.968 122.009 119.950 0.152 0.000 2.495 84 F HA 0.425 4.951 4.527 -0.001 0.000 0.365 84 F C 1.401 177.276 175.800 0.126 0.000 1.090 84 F CA -0.709 57.394 58.000 0.171 0.000 1.235 84 F CB 0.100 39.178 39.000 0.130 0.000 1.119 84 F HN 0.811 nan 8.300 nan 0.000 0.562 85 K N 3.570 124.168 120.400 0.330 0.000 2.360 85 K HA 0.146 4.465 4.320 -0.002 0.000 0.196 85 K C 0.043 176.717 176.600 0.124 0.000 1.049 85 K CA -0.007 56.358 56.287 0.131 0.000 1.049 85 K CB -0.465 32.014 32.500 -0.036 0.000 0.881 85 K HN 0.465 nan 8.250 nan 0.000 0.542 86 F N 2.706 122.674 119.950 0.030 0.000 2.424 86 F HA 0.415 4.942 4.527 0.001 0.000 0.356 86 F C -0.166 175.608 175.800 -0.043 0.000 1.110 86 F CA -0.834 57.137 58.000 -0.048 0.000 1.161 86 F CB 1.078 40.028 39.000 -0.083 0.000 1.115 86 F HN -0.053 nan 8.300 nan 0.000 0.507 87 K N 5.565 125.514 120.400 -0.752 0.000 2.274 87 K HA 0.172 4.491 4.320 -0.002 0.000 0.262 87 K C 0.419 176.451 176.600 -0.947 0.000 0.961 87 K CA -0.660 55.267 56.287 -0.600 0.000 0.833 87 K CB 1.828 34.138 32.500 -0.316 0.000 1.102 87 K HN 0.640 nan 8.250 nan 0.000 0.436 88 Q N 0.372 119.839 119.800 -0.555 0.000 2.187 88 Q HA -0.106 4.233 4.340 -0.002 0.000 0.199 88 Q C 1.371 177.290 176.000 -0.136 0.000 0.957 88 Q CA 1.156 56.773 55.803 -0.310 0.000 0.857 88 Q CB -0.136 28.658 28.738 0.094 0.000 0.929 88 Q HN 0.431 nan 8.270 nan 0.000 0.453 89 E N 0.554 120.679 120.200 -0.126 0.000 2.035 89 E HA -0.304 4.045 4.350 -0.002 0.000 0.204 89 E C 2.270 178.860 176.600 -0.016 0.000 1.025 89 E CA 2.246 58.620 56.400 -0.044 0.000 0.835 89 E CB -0.856 28.814 29.700 -0.049 0.000 0.764 89 E HN 0.858 nan 8.360 nan 0.000 0.457 90 Q N -0.722 119.039 119.800 -0.065 0.000 2.083 90 Q HA 0.031 4.370 4.340 -0.002 0.000 0.198 90 Q C -0.420 175.616 176.000 0.059 0.000 0.969 90 Q CA 1.431 57.224 55.803 -0.018 0.000 0.838 90 Q CB -2.137 26.562 28.738 -0.064 0.000 0.900 90 Q HN 0.528 nan 8.270 nan 0.000 0.436 91 P HA -0.064 nan 4.420 nan 0.000 0.216 91 P C 1.391 178.996 177.300 0.509 0.000 1.150 91 P CA 2.048 65.279 63.100 0.220 0.000 0.837 91 P CB -0.389 31.338 31.700 0.044 0.000 0.786 92 T N -1.054 113.732 114.554 0.387 0.000 2.812 92 T HA -0.058 4.291 4.350 -0.002 0.000 0.264 92 T C 1.866 176.679 174.700 0.188 0.000 1.042 92 T CA 0.950 63.247 62.100 0.328 0.000 1.140 92 T CB -0.980 68.050 68.868 0.269 0.000 0.870 92 T HN -0.112 nan 8.240 nan 0.000 0.445 93 V N 0.324 120.331 119.914 0.155 0.000 2.343 93 V HA -0.162 3.957 4.120 -0.002 0.000 0.247 93 V C 2.043 178.213 176.094 0.127 0.000 1.051 93 V CA 1.471 63.833 62.300 0.104 0.000 1.036 93 V CB -0.680 31.190 31.823 0.078 0.000 0.654 93 V HN 0.647 nan 8.190 nan 0.000 0.451 94 W N 0.544 121.841 121.300 -0.006 0.000 2.338 94 W HA -0.199 4.455 4.660 -0.010 0.000 0.304 94 W C 2.133 178.615 176.519 -0.060 0.000 1.212 94 W CA 1.772 59.100 57.345 -0.028 0.000 1.264 94 W CB -0.312 29.143 29.460 -0.009 0.000 1.142 94 W HN 0.154 nan 8.180 nan 0.000 0.512 95 L N 0.326 121.520 121.223 -0.049 0.000 2.017 95 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 95 L C 2.481 179.221 176.870 -0.217 0.000 1.073 95 L CA 1.973 56.638 54.840 -0.292 0.000 0.745 95 L CB -1.017 40.953 42.059 -0.148 0.000 0.894 95 L HN 0.040 nan 8.230 nan 0.000 0.432 96 E N 0.063 120.199 120.200 -0.107 0.000 2.085 96 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 96 E C 2.347 178.853 176.600 -0.158 0.000 0.994 96 E CA 1.530 57.871 56.400 -0.099 0.000 0.801 96 E CB -0.147 29.528 29.700 -0.041 0.000 0.743 96 E HN 0.616 nan 8.360 nan 0.000 0.453 97 E N 1.892 121.986 120.200 -0.176 0.000 2.077 97 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 97 E C 1.752 178.136 176.600 -0.359 0.000 0.989 97 E CA 1.667 57.940 56.400 -0.211 0.000 0.800 97 E CB -0.561 29.044 29.700 -0.158 0.000 0.746 97 E HN 0.196 nan 8.360 nan 0.000 0.452 98 K N -0.603 119.489 120.400 -0.512 0.000 2.057 98 K HA 0.087 4.405 4.320 -0.002 0.000 0.206 98 K C 2.321 178.429 176.600 -0.820 0.000 1.050 98 K CA 1.202 56.987 56.287 -0.836 0.000 0.935 98 K CB -0.259 31.731 32.500 -0.850 0.000 0.715 98 K HN 0.390 nan 8.250 nan 0.000 0.439 99 I N 1.558 121.882 120.570 -0.410 0.000 2.163 99 I HA -0.334 3.835 4.170 -0.002 0.000 0.243 99 I C 1.724 177.711 176.117 -0.217 0.000 1.085 99 I CA 1.315 62.470 61.300 -0.241 0.000 1.347 99 I CB -0.320 37.610 38.000 -0.118 0.000 1.044 99 I HN 0.166 nan 8.210 nan 0.000 0.408 100 D N 0.550 120.823 120.400 -0.212 0.000 2.092 100 D HA -0.217 4.422 4.640 -0.002 0.000 0.193 100 D C 1.871 178.060 176.300 -0.184 0.000 0.994 100 D CA 1.552 55.455 54.000 -0.162 0.000 0.828 100 D CB -0.610 40.107 40.800 -0.138 0.000 0.963 100 D HN 0.278 nan 8.370 nan 0.000 0.450 101 N N -0.582 117.955 118.700 -0.271 0.000 2.043 101 N HA -0.205 4.534 4.740 -0.002 0.000 0.193 101 N C 1.749 177.144 175.510 -0.192 0.000 1.037 101 N CA 1.246 54.144 53.050 -0.254 0.000 0.851 101 N CB -0.223 38.054 38.487 -0.349 0.000 1.027 101 N HN 0.098 nan 8.380 nan 0.000 0.422 102 Y N 0.474 120.543 120.300 -0.384 0.000 2.242 102 Y HA -0.035 4.517 4.550 0.005 0.000 0.291 102 Y C 2.613 178.336 175.900 -0.295 0.000 1.137 102 Y CA 1.132 58.949 58.100 -0.471 0.000 1.181 102 Y CB -1.218 36.967 38.460 -0.459 0.000 0.989 102 Y HN 0.119 nan 8.280 nan 0.000 0.527 103 T N -0.239 114.276 114.554 -0.064 0.000 2.708 103 T HA -0.254 4.095 4.350 -0.002 0.000 0.266 103 T C 2.369 177.021 174.700 -0.080 0.000 1.037 103 T CA 2.071 64.129 62.100 -0.069 0.000 1.146 103 T CB -0.582 68.246 68.868 -0.065 0.000 0.865 103 T HN 0.520 nan 8.240 nan 0.000 0.435 104 Q N 1.171 120.916 119.800 -0.091 0.000 2.096 104 Q HA -0.108 4.231 4.340 -0.002 0.000 0.204 104 Q C 2.734 178.678 176.000 -0.093 0.000 0.982 104 Q CA 2.094 57.849 55.803 -0.080 0.000 0.850 104 Q CB -1.532 27.159 28.738 -0.079 0.000 0.901 104 Q HN 0.691 nan 8.270 nan 0.000 0.422 105 V N -0.915 118.904 119.914 -0.157 0.000 2.453 105 V HA 0.080 4.199 4.120 -0.002 0.000 0.247 105 V C 1.682 177.619 176.094 -0.261 0.000 1.048 105 V CA 0.731 62.887 62.300 -0.240 0.000 1.049 105 V CB -1.126 30.451 31.823 -0.411 0.000 0.672 105 V HN 0.811 nan 8.190 nan 0.000 0.457 106 V N -2.066 117.722 119.914 -0.210 0.000 2.953 106 V HA 0.536 4.655 4.120 -0.002 0.000 0.304 106 V C -2.290 173.814 176.094 0.016 0.000 1.073 106 V CA -2.247 60.011 62.300 -0.070 0.000 1.064 106 V CB 0.019 31.817 31.823 -0.042 0.000 1.047 106 V HN 0.286 nan 8.190 nan 0.000 0.478 107 P HA 0.327 nan 4.420 nan 0.000 0.268 107 P C -0.286 177.039 177.300 0.042 0.000 1.204 107 P CA 0.259 63.398 63.100 0.065 0.000 0.768 107 P CB 0.416 32.164 31.700 0.080 0.000 0.842 108 A N 3.206 126.047 122.820 0.036 0.000 2.440 108 A HA 0.458 4.777 4.320 -0.002 0.000 0.251 108 A C 0.123 177.745 177.584 0.063 0.000 1.089 108 A CA -0.205 51.852 52.037 0.033 0.000 0.779 108 A CB -0.139 18.878 19.000 0.027 0.000 1.022 108 A HN 0.470 nan 8.150 nan 0.000 0.492 109 V N -0.286 119.680 119.914 0.087 0.000 2.495 109 V HA 0.771 4.890 4.120 -0.002 0.000 0.298 109 V C 1.095 177.314 176.094 0.209 0.000 1.031 109 V CA -0.239 62.159 62.300 0.162 0.000 0.871 109 V CB 0.251 32.214 31.823 0.234 0.000 0.988 109 V HN 1.288 nan 8.190 nan 0.000 0.432 110 K N 4.286 124.783 120.400 0.161 0.000 2.049 110 K HA -0.199 4.120 4.320 -0.002 0.000 0.219 110 K C 1.043 177.723 176.600 0.132 0.000 1.056 110 K CA 2.494 58.870 56.287 0.148 0.000 0.946 110 K CB -0.865 31.663 32.500 0.047 0.000 0.723 110 K HN 0.869 nan 8.250 nan 0.000 0.453 111 K N -1.451 119.027 120.400 0.130 0.000 2.106 111 K HA 0.548 4.867 4.320 -0.002 0.000 0.246 111 K C -0.387 176.296 176.600 0.139 0.000 0.987 111 K CA -0.881 55.405 56.287 -0.001 0.000 0.904 111 K CB 1.093 33.620 32.500 0.044 0.000 1.071 111 K HN 0.267 nan 8.250 nan 0.000 0.453 112 F N 2.019 122.020 119.950 0.084 0.000 2.602 112 F HA -0.010 4.516 4.527 -0.002 0.000 0.367 112 F C 1.043 177.031 175.800 0.315 0.000 1.126 112 F CA -0.404 57.719 58.000 0.206 0.000 1.321 112 F CB 0.203 39.282 39.000 0.131 0.000 1.094 112 F HN 0.326 nan 8.300 nan 0.000 0.594 113 I N 1.659 122.585 120.570 0.592 0.000 2.498 113 I HA 0.406 4.575 4.170 -0.002 0.000 0.301 113 I C -0.643 175.604 176.117 0.218 0.000 0.984 113 I CA -0.984 60.536 61.300 0.367 0.000 1.204 113 I CB 1.295 39.492 38.000 0.328 0.000 1.362 113 I HN 0.339 nan 8.210 nan 0.000 0.471 114 L N 5.475 126.774 121.223 0.127 0.000 2.559 114 L HA 0.193 4.532 4.340 -0.002 0.000 0.274 114 L C -1.908 174.895 176.870 -0.112 0.000 1.205 114 L CA -1.331 53.515 54.840 0.010 0.000 0.907 114 L CB -0.198 41.877 42.059 0.027 0.000 1.153 114 L HN 0.473 nan 8.230 nan 0.000 0.490 115 P HA 0.244 nan 4.420 nan 0.000 0.273 115 P C -0.001 177.128 177.300 -0.285 0.000 1.428 115 P CA 0.215 62.897 63.100 -0.698 0.000 0.995 115 P CB 0.980 32.329 31.700 -0.585 0.000 1.286 116 G N 0.914 109.665 108.800 -0.081 0.000 2.335 116 G HA2 0.581 4.539 3.960 -0.002 0.000 0.291 116 G HA3 0.581 4.539 3.960 -0.002 0.000 0.291 116 G C -0.460 174.492 174.900 0.085 0.000 1.261 116 G CA 0.383 45.513 45.100 0.049 0.000 0.871 116 G HN 0.671 nan 8.290 nan 0.000 0.491 117 G N -1.510 107.321 108.800 0.052 0.000 2.390 117 G HA2 0.466 4.425 3.960 -0.002 0.000 0.202 117 G HA3 0.466 4.425 3.960 -0.002 0.000 0.202 117 G C 0.716 175.627 174.900 0.018 0.000 1.210 117 G CA 0.791 45.910 45.100 0.033 0.000 1.271 117 G HN 2.430 nan 8.290 nan 0.000 0.543 118 T N -0.898 113.656 114.554 0.000 0.000 2.748 118 T HA 0.383 4.732 4.350 -0.002 0.000 0.304 118 T C 1.384 176.092 174.700 0.013 0.000 1.041 118 T CA 1.242 63.332 62.100 -0.017 0.000 1.033 118 T CB 1.364 70.200 68.868 -0.053 0.000 0.995 118 T HN 0.823 nan 8.240 nan 0.000 0.536 119 Q N -0.540 119.264 119.800 0.006 0.000 2.119 119 Q HA -0.071 4.268 4.340 -0.002 0.000 0.201 119 Q C 2.021 178.046 176.000 0.042 0.000 0.972 119 Q CA 1.085 56.908 55.803 0.034 0.000 0.847 119 Q CB -0.218 28.530 28.738 0.016 0.000 0.903 119 Q HN 0.728 nan 8.270 nan 0.000 0.433 120 L N 0.301 121.524 121.223 0.000 0.000 2.044 120 L HA -0.034 4.304 4.340 -0.002 0.000 0.205 120 L C 2.204 179.086 176.870 0.022 0.000 1.075 120 L CA 1.976 56.813 54.840 -0.005 0.000 0.747 120 L CB -0.738 41.298 42.059 -0.039 0.000 0.903 120 L HN 0.200 nan 8.230 nan 0.000 0.435 121 A N -1.093 121.730 122.820 0.006 0.000 1.892 121 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 121 A C 2.378 180.018 177.584 0.093 0.000 1.188 121 A CA 2.361 54.401 52.037 0.006 0.000 0.631 121 A CB -1.123 17.886 19.000 0.014 0.000 0.822 121 A HN 0.552 nan 8.150 nan 0.000 0.447 122 S N -0.099 115.688 115.700 0.145 0.000 2.368 122 S HA -0.033 4.436 4.470 -0.002 0.000 0.225 122 S C 2.306 177.051 174.600 0.243 0.000 1.030 122 S CA 1.206 59.528 58.200 0.203 0.000 0.999 122 S CB -0.551 62.737 63.200 0.147 0.000 0.844 122 S HN 0.837 nan 8.310 nan 0.000 0.459 123 A N 1.448 124.425 122.820 0.263 0.000 1.933 123 A HA -0.016 4.303 4.320 -0.002 0.000 0.218 123 A C 2.114 179.945 177.584 0.412 0.000 1.175 123 A CA 1.164 53.477 52.037 0.461 0.000 0.628 123 A CB -0.734 18.426 19.000 0.267 0.000 0.814 123 A HN 0.453 nan 8.150 nan 0.000 0.444 124 L N -1.487 119.839 121.223 0.172 0.000 2.141 124 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 124 L C 2.604 179.472 176.870 -0.004 0.000 1.094 124 L CA 1.102 55.976 54.840 0.057 0.000 0.763 124 L CB -0.609 41.461 42.059 0.018 0.000 0.908 124 L HN 0.454 nan 8.230 nan 0.000 0.437 125 H N -0.862 118.254 119.070 0.077 0.000 2.389 125 H HA -0.075 4.480 4.556 -0.001 0.000 0.299 125 H C 2.378 177.695 175.328 -0.019 0.000 1.081 125 H CA 1.501 57.584 56.048 0.058 0.000 1.345 125 H CB 0.061 29.855 29.762 0.053 0.000 1.393 125 H HN 0.143 nan 8.280 nan 0.000 0.520 126 V N 1.141 121.092 119.914 0.060 0.000 2.295 126 V HA -0.250 3.868 4.120 -0.002 0.000 0.246 126 V C 2.856 178.735 176.094 -0.359 0.000 1.049 126 V CA 1.537 63.691 62.300 -0.244 0.000 1.024 126 V CB -1.067 30.446 31.823 -0.517 0.000 0.648 126 V HN 0.441 nan 8.190 nan 0.000 0.447 127 A N 0.225 122.918 122.820 -0.211 0.000 1.883 127 A HA -0.305 4.013 4.320 -0.002 0.000 0.217 127 A C 2.411 179.781 177.584 -0.356 0.000 1.186 127 A CA 2.294 54.094 52.037 -0.395 0.000 0.624 127 A CB -0.671 17.755 19.000 -0.956 0.000 0.822 127 A HN 0.508 nan 8.150 nan 0.000 0.444 128 R N -0.397 120.026 120.500 -0.129 0.000 2.113 128 R HA -0.196 4.143 4.340 -0.002 0.000 0.244 128 R C 2.248 178.608 176.300 0.100 0.000 1.142 128 R CA 2.563 58.769 56.100 0.177 0.000 0.953 128 R CB -0.590 29.873 30.300 0.272 0.000 0.860 128 R HN 0.682 nan 8.270 nan 0.000 0.438 129 T N -1.905 112.651 114.554 0.002 0.000 2.978 129 T HA 0.069 4.418 4.350 -0.002 0.000 0.262 129 T C 2.038 176.697 174.700 -0.070 0.000 1.063 129 T CA 0.736 62.817 62.100 -0.031 0.000 1.140 129 T CB -0.177 68.650 68.868 -0.067 0.000 0.886 129 T HN 0.212 nan 8.240 nan 0.000 0.470 130 I N 1.869 122.362 120.570 -0.129 0.000 2.252 130 I HA -0.142 4.026 4.170 -0.002 0.000 0.245 130 I C 2.813 178.924 176.117 -0.011 0.000 1.102 130 I CA 1.310 62.544 61.300 -0.109 0.000 1.385 130 I CB -0.831 37.064 38.000 -0.176 0.000 1.064 130 I HN 0.268 nan 8.210 nan 0.000 0.414 131 T N 0.664 115.248 114.554 0.050 0.000 2.720 131 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 131 T C 2.008 176.758 174.700 0.083 0.000 1.037 131 T CA 1.415 63.593 62.100 0.131 0.000 1.144 131 T CB -0.263 68.772 68.868 0.279 0.000 0.864 131 T HN 0.332 nan 8.240 nan 0.000 0.444 132 R N 0.476 121.014 120.500 0.063 0.000 2.092 132 R HA 0.052 4.391 4.340 -0.002 0.000 0.231 132 R C 2.664 178.971 176.300 0.012 0.000 1.119 132 R CA 1.113 57.236 56.100 0.038 0.000 0.970 132 R CB -0.224 30.096 30.300 0.033 0.000 0.864 132 R HN 0.300 nan 8.270 nan 0.000 0.440 133 R N 1.064 121.560 120.500 -0.007 0.000 2.080 133 R HA -0.156 4.182 4.340 -0.002 0.000 0.236 133 R C 2.205 178.500 176.300 -0.007 0.000 1.137 133 R CA 1.782 57.870 56.100 -0.020 0.000 0.943 133 R CB -0.385 29.889 30.300 -0.043 0.000 0.846 133 R HN 0.232 nan 8.270 nan 0.000 0.431 134 A N 0.892 123.715 122.820 0.005 0.000 1.892 134 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 134 A C 2.102 179.700 177.584 0.023 0.000 1.188 134 A CA 1.873 53.920 52.037 0.016 0.000 0.631 134 A CB -0.828 18.195 19.000 0.038 0.000 0.822 134 A HN 0.665 nan 8.150 nan 0.000 0.447 135 E N -0.362 119.857 120.200 0.031 0.000 2.097 135 E HA -0.261 4.088 4.350 -0.002 0.000 0.196 135 E C 2.267 178.879 176.600 0.019 0.000 1.000 135 E CA 1.443 57.862 56.400 0.031 0.000 0.804 135 E CB -0.110 29.612 29.700 0.035 0.000 0.740 135 E HN 0.635 nan 8.360 nan 0.000 0.454 136 R N -0.124 120.382 120.500 0.010 0.000 2.096 136 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 136 R C 2.476 178.777 176.300 0.001 0.000 1.127 136 R CA 1.431 57.532 56.100 0.002 0.000 0.968 136 R CB -0.275 30.021 30.300 -0.007 0.000 0.861 136 R HN 0.123 nan 8.270 nan 0.000 0.440 137 Q N 1.176 120.975 119.800 -0.001 0.000 2.119 137 Q HA -0.037 4.302 4.340 -0.002 0.000 0.201 137 Q C 1.876 177.879 176.000 0.006 0.000 0.972 137 Q CA 1.385 57.185 55.803 -0.005 0.000 0.847 137 Q CB -0.118 28.611 28.738 -0.015 0.000 0.903 137 Q HN 0.319 nan 8.270 nan 0.000 0.433 138 I N -0.748 119.831 120.570 0.015 0.000 2.264 138 I HA -0.277 3.892 4.170 -0.002 0.000 0.248 138 I C 1.982 178.112 176.117 0.022 0.000 1.111 138 I CA 0.844 62.157 61.300 0.023 0.000 1.382 138 I CB -0.260 37.756 38.000 0.027 0.000 1.060 138 I HN 0.041 nan 8.210 nan 0.000 0.418 139 V N 0.203 120.128 119.914 0.019 0.000 2.307 139 V HA -0.323 3.796 4.120 -0.002 0.000 0.245 139 V C 2.465 178.569 176.094 0.016 0.000 1.045 139 V CA 2.014 64.325 62.300 0.018 0.000 1.024 139 V CB -0.738 31.095 31.823 0.016 0.000 0.651 139 V HN 0.491 nan 8.190 nan 0.000 0.449 140 Q N -0.447 119.359 119.800 0.010 0.000 2.062 140 Q HA -0.307 4.032 4.340 -0.002 0.000 0.209 140 Q C 2.239 178.248 176.000 0.015 0.000 0.996 140 Q CA 2.605 58.413 55.803 0.008 0.000 0.859 140 Q CB -0.312 28.426 28.738 -0.000 0.000 0.920 140 Q HN 0.543 nan 8.270 nan 0.000 0.415 141 L N 0.453 121.687 121.223 0.019 0.000 1.989 141 L HA -0.208 4.131 4.340 -0.002 0.000 0.211 141 L C 2.410 179.302 176.870 0.037 0.000 1.071 141 L CA 2.387 57.245 54.840 0.031 0.000 0.749 141 L CB -0.728 41.354 42.059 0.040 0.000 0.890 141 L HN 0.478 nan 8.230 nan 0.000 0.431 142 M N -0.886 118.734 119.600 0.034 0.000 2.192 142 M HA -0.295 4.184 4.480 -0.002 0.000 0.259 142 M C 2.173 178.494 176.300 0.035 0.000 1.071 142 M CA 1.789 57.111 55.300 0.037 0.000 1.082 142 M CB -0.177 32.442 32.600 0.031 0.000 1.373 142 M HN 0.278 nan 8.290 nan 0.000 0.408 143 R N -0.366 120.151 120.500 0.028 0.000 2.276 143 R HA -0.040 4.299 4.340 -0.002 0.000 0.203 143 R C 1.282 177.598 176.300 0.027 0.000 1.017 143 R CA 0.952 57.067 56.100 0.025 0.000 1.010 143 R CB 0.087 30.398 30.300 0.018 0.000 0.900 143 R HN 0.584 nan 8.270 nan 0.000 0.469 144 E N -0.727 119.492 120.200 0.031 0.000 2.421 144 E HA 0.080 4.428 4.350 -0.002 0.000 0.209 144 E C -0.164 176.461 176.600 0.042 0.000 0.871 144 E CA 0.268 56.687 56.400 0.033 0.000 1.064 144 E CB 0.836 30.555 29.700 0.031 0.000 1.075 144 E HN 0.066 nan 8.360 nan 0.000 0.513 145 E N 0.924 121.155 120.200 0.051 0.000 2.383 145 E HA 0.245 4.594 4.350 -0.002 0.000 0.275 145 E C -1.095 175.552 176.600 0.078 0.000 0.918 145 E CA -0.507 55.932 56.400 0.065 0.000 0.764 145 E CB 1.662 31.406 29.700 0.074 0.000 1.252 145 E HN -0.002 nan 8.360 nan 0.000 0.449 146 Q N 1.445 121.302 119.800 0.095 0.000 2.262 146 Q HA 0.280 4.619 4.340 -0.002 0.000 0.272 146 Q C 0.305 176.411 176.000 0.176 0.000 1.076 146 Q CA 0.209 56.087 55.803 0.125 0.000 0.905 146 Q CB 0.136 28.954 28.738 0.134 0.000 1.182 146 Q HN 0.409 nan 8.270 nan 0.000 0.390 147 I N -1.132 119.513 120.570 0.126 0.000 2.982 147 I HA 0.500 4.669 4.170 -0.002 0.000 0.312 147 I C -0.265 175.796 176.117 -0.093 0.000 1.041 147 I CA -1.352 59.979 61.300 0.053 0.000 1.053 147 I CB 1.553 39.552 38.000 -0.001 0.000 1.248 147 I HN 0.294 nan 8.210 nan 0.000 0.471 148 N N 2.939 121.305 118.700 -0.557 0.000 2.399 148 N HA 0.065 4.804 4.740 -0.002 0.000 0.259 148 N C 0.552 175.944 175.510 -0.196 0.000 1.160 148 N CA 0.144 52.823 53.050 -0.619 0.000 0.946 148 N CB 0.660 38.469 38.487 -1.130 0.000 1.156 148 N HN 0.610 nan 8.380 nan 0.000 0.489 149 Q N 1.873 121.637 119.800 -0.059 0.000 2.364 149 Q HA -0.116 4.223 4.340 -0.002 0.000 0.207 149 Q C 0.277 176.315 176.000 0.063 0.000 0.970 149 Q CA 0.945 56.756 55.803 0.013 0.000 0.888 149 Q CB 0.144 28.903 28.738 0.035 0.000 0.951 149 Q HN 0.647 nan 8.270 nan 0.000 0.469 150 D N 0.115 120.565 120.400 0.083 0.000 2.149 150 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 150 D C 1.933 178.451 176.300 0.363 0.000 0.990 150 D CA 0.762 54.882 54.000 0.199 0.000 0.839 150 D CB -0.000 40.903 40.800 0.172 0.000 0.948 150 D HN 0.023 nan 8.370 nan 0.000 0.460 151 V N 0.532 120.574 119.914 0.215 0.000 2.343 151 V HA -0.201 3.917 4.120 -0.002 0.000 0.247 151 V C 2.315 178.481 176.094 0.120 0.000 1.051 151 V CA 1.034 63.369 62.300 0.059 0.000 1.036 151 V CB -0.411 31.347 31.823 -0.109 0.000 0.654 151 V HN 0.195 nan 8.190 nan 0.000 0.451 152 L N -0.015 121.264 121.223 0.094 0.000 2.017 152 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 152 L C 2.171 179.111 176.870 0.117 0.000 1.073 152 L CA 1.841 56.733 54.840 0.086 0.000 0.745 152 L CB -0.586 41.507 42.059 0.057 0.000 0.894 152 L HN 0.218 nan 8.230 nan 0.000 0.432 153 I N -1.359 119.302 120.570 0.152 0.000 2.163 153 I HA -0.356 3.813 4.170 -0.002 0.000 0.243 153 I C 2.374 178.610 176.117 0.199 0.000 1.085 153 I CA 1.895 63.288 61.300 0.156 0.000 1.347 153 I CB -0.448 37.650 38.000 0.163 0.000 1.044 153 I HN 0.318 nan 8.210 nan 0.000 0.408 154 F N 1.340 121.385 119.950 0.159 0.000 2.113 154 F HA -0.194 4.329 4.527 -0.006 0.000 0.297 154 F C 2.343 178.202 175.800 0.098 0.000 1.103 154 F CA 1.554 59.660 58.000 0.177 0.000 1.248 154 F CB -0.077 39.121 39.000 0.330 0.000 0.999 154 F HN -0.122 nan 8.300 nan 0.000 0.475 155 I N 0.808 121.438 120.570 0.101 0.000 2.286 155 I HA -0.281 3.888 4.170 -0.002 0.000 0.248 155 I C 2.137 178.231 176.117 -0.037 0.000 1.115 155 I CA 1.344 62.641 61.300 -0.005 0.000 1.392 155 I CB -1.634 36.419 38.000 0.088 0.000 1.065 155 I HN 0.291 nan 8.210 nan 0.000 0.418 156 N N 1.680 120.382 118.700 0.004 0.000 2.025 156 N HA -0.258 4.481 4.740 -0.002 0.000 0.194 156 N C 1.967 177.458 175.510 -0.030 0.000 1.044 156 N CA 1.723 54.776 53.050 0.006 0.000 0.851 156 N CB -0.229 38.275 38.487 0.028 0.000 1.036 156 N HN 0.030 nan 8.380 nan 0.000 0.422 157 R N -0.160 120.299 120.500 -0.068 0.000 2.127 157 R HA -0.017 4.322 4.340 -0.002 0.000 0.238 157 R C 2.012 178.218 176.300 -0.156 0.000 1.134 157 R CA 0.679 56.722 56.100 -0.095 0.000 0.975 157 R CB -0.867 29.378 30.300 -0.091 0.000 0.865 157 R HN 0.360 nan 8.270 nan 0.000 0.447 158 L N 0.168 121.215 121.223 -0.293 0.000 2.083 158 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 158 L C 1.969 178.800 176.870 -0.065 0.000 1.083 158 L CA 2.243 56.882 54.840 -0.336 0.000 0.752 158 L CB -0.683 41.100 42.059 -0.460 0.000 0.899 158 L HN 0.355 nan 8.230 nan 0.000 0.433 159 S N -2.151 113.595 115.700 0.077 0.000 2.428 159 S HA -0.122 4.347 4.470 -0.002 0.000 0.230 159 S C 1.657 176.369 174.600 0.186 0.000 1.014 159 S CA 0.838 59.174 58.200 0.227 0.000 0.957 159 S CB -0.563 62.748 63.200 0.185 0.000 0.784 159 S HN 0.458 nan 8.310 nan 0.000 0.499 160 D N 0.785 121.241 120.400 0.092 0.000 2.144 160 D HA -0.058 4.581 4.640 -0.002 0.000 0.200 160 D C 1.563 177.908 176.300 0.075 0.000 0.978 160 D CA 1.180 55.235 54.000 0.092 0.000 0.833 160 D CB -0.559 40.261 40.800 0.034 0.000 0.961 160 D HN 0.603 nan 8.370 nan 0.000 0.470 161 Y N 0.802 121.039 120.300 -0.105 0.000 2.128 161 Y HA -0.283 4.264 4.550 -0.004 0.000 0.284 161 Y C 1.991 177.838 175.900 -0.088 0.000 1.154 161 Y CA 1.539 59.517 58.100 -0.204 0.000 1.149 161 Y CB -0.593 37.607 38.460 -0.434 0.000 0.976 161 Y HN -0.178 nan 8.280 nan 0.000 0.505 162 F N -0.626 119.254 119.950 -0.116 0.000 2.171 162 F HA -0.171 4.358 4.527 0.002 0.000 0.300 162 F C 2.279 177.968 175.800 -0.186 0.000 1.090 162 F CA 1.457 59.366 58.000 -0.153 0.000 1.293 162 F CB -1.442 37.612 39.000 0.090 0.000 1.013 162 F HN 0.210 nan 8.300 nan 0.000 0.486 163 F N 0.754 120.702 119.950 -0.004 0.000 2.069 163 F HA -0.193 4.332 4.527 -0.004 0.000 0.298 163 F C 2.406 178.128 175.800 -0.130 0.000 1.113 163 F CA 1.612 59.578 58.000 -0.056 0.000 1.214 163 F CB -0.848 38.183 39.000 0.052 0.000 0.978 163 F HN -0.080 nan 8.300 nan 0.000 0.474 164 A N 0.423 123.213 122.820 -0.050 0.000 1.892 164 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 164 A C 2.395 179.879 177.584 -0.168 0.000 1.188 164 A CA 2.220 54.185 52.037 -0.120 0.000 0.631 164 A CB -1.680 17.300 19.000 -0.033 0.000 0.822 164 A HN 0.562 nan 8.150 nan 0.000 0.447 165 A N -0.446 122.204 122.820 -0.282 0.000 1.933 165 A HA 0.196 4.515 4.320 -0.002 0.000 0.218 165 A C 2.480 179.936 177.584 -0.212 0.000 1.175 165 A CA 2.015 53.899 52.037 -0.254 0.000 0.628 165 A CB -0.913 17.836 19.000 -0.419 0.000 0.814 165 A HN 1.054 nan 8.150 nan 0.000 0.444 166 A N 0.009 122.649 122.820 -0.300 0.000 1.873 166 A HA -0.138 4.180 4.320 -0.002 0.000 0.215 166 A C 2.233 179.642 177.584 -0.292 0.000 1.186 166 A CA 1.344 53.167 52.037 -0.356 0.000 0.616 166 A CB -0.470 18.063 19.000 -0.778 0.000 0.823 166 A HN 0.534 nan 8.150 nan 0.000 0.442 167 R N -2.025 118.258 120.500 -0.362 0.000 2.091 167 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 167 R C 2.125 178.379 176.300 -0.076 0.000 1.136 167 R CA 1.710 57.679 56.100 -0.219 0.000 0.959 167 R CB -0.610 29.513 30.300 -0.296 0.000 0.856 167 R HN 0.670 nan 8.270 nan 0.000 0.437 168 Y N 1.545 121.678 120.300 -0.278 0.000 2.242 168 Y HA -0.142 4.410 4.550 0.003 0.000 0.291 168 Y C 2.308 178.118 175.900 -0.149 0.000 1.137 168 Y CA 0.835 58.753 58.100 -0.304 0.000 1.181 168 Y CB -0.492 37.531 38.460 -0.729 0.000 0.989 168 Y HN 0.046 nan 8.280 nan 0.000 0.527 169 A N 0.488 123.180 122.820 -0.214 0.000 1.908 169 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 169 A C 2.156 179.651 177.584 -0.148 0.000 1.181 169 A CA 1.947 53.856 52.037 -0.213 0.000 0.627 169 A CB -0.834 18.089 19.000 -0.129 0.000 0.818 169 A HN 0.541 nan 8.150 nan 0.000 0.445 170 N N -1.283 117.366 118.700 -0.086 0.000 2.069 170 N HA -0.198 4.541 4.740 -0.002 0.000 0.191 170 N C 1.584 177.070 175.510 -0.039 0.000 1.031 170 N CA 1.814 54.834 53.050 -0.050 0.000 0.852 170 N CB -0.720 37.760 38.487 -0.012 0.000 1.018 170 N HN 0.706 nan 8.380 nan 0.000 0.423 171 Y N 1.469 121.689 120.300 -0.134 0.000 2.128 171 Y HA -0.143 4.408 4.550 0.001 0.000 0.284 171 Y C 2.100 177.903 175.900 -0.161 0.000 1.154 171 Y CA 1.461 59.494 58.100 -0.112 0.000 1.149 171 Y CB -0.453 37.980 38.460 -0.046 0.000 0.976 171 Y HN 0.007 nan 8.280 nan 0.000 0.505 172 L N 0.240 121.355 121.223 -0.181 0.000 2.187 172 L HA -0.195 4.143 4.340 -0.002 0.000 0.213 172 L C 1.473 178.248 176.870 -0.158 0.000 1.100 172 L CA 1.644 56.335 54.840 -0.250 0.000 0.765 172 L CB -0.364 41.508 42.059 -0.312 0.000 0.904 172 L HN 0.369 nan 8.230 nan 0.000 0.437 173 E N -0.703 119.388 120.200 -0.181 0.000 2.501 173 E HA 0.062 4.410 4.350 -0.002 0.000 0.200 173 E C -0.233 176.253 176.600 -0.189 0.000 1.016 173 E CA -0.162 56.105 56.400 -0.221 0.000 0.921 173 E CB 0.492 30.009 29.700 -0.304 0.000 1.034 173 E HN 0.319 nan 8.360 nan 0.000 0.468 174 Q N 0.836 120.518 119.800 -0.197 0.000 2.453 174 Q HA -0.245 4.094 4.340 -0.002 0.000 0.294 174 Q C -0.205 175.733 176.000 -0.102 0.000 1.295 174 Q CA 0.520 56.225 55.803 -0.163 0.000 0.853 174 Q CB -1.469 27.177 28.738 -0.153 0.000 1.193 174 Q HN 0.191 nan 8.270 nan 0.000 0.461 175 Q N 1.673 121.420 119.800 -0.087 0.000 2.322 175 Q HA 0.322 4.661 4.340 -0.002 0.000 0.256 175 Q C -2.315 173.674 176.000 -0.020 0.000 0.960 175 Q CA -2.091 53.681 55.803 -0.053 0.000 0.934 175 Q CB 1.034 29.739 28.738 -0.055 0.000 1.200 175 Q HN 0.032 nan 8.270 nan 0.000 0.435 176 P HA 0.058 nan 4.420 nan 0.000 0.271 176 P C -0.766 176.552 177.300 0.030 0.000 1.216 176 P CA -0.027 63.083 63.100 0.017 0.000 0.776 176 P CB 0.755 32.465 31.700 0.017 0.000 0.881 177 D N 1.013 121.441 120.400 0.048 0.000 2.362 177 D HA 0.345 4.984 4.640 -0.002 0.000 0.242 177 D C 0.453 176.795 176.300 0.071 0.000 1.132 177 D CA 0.341 54.380 54.000 0.065 0.000 0.907 177 D CB 0.729 41.579 40.800 0.083 0.000 1.195 177 D HN 0.297 nan 8.370 nan 0.000 0.429 178 M N 2.086 121.732 119.600 0.078 0.000 2.404 178 M HA 0.476 4.955 4.480 -0.002 0.000 0.338 178 M C -0.386 175.987 176.300 0.122 0.000 1.150 178 M CA -0.709 54.641 55.300 0.082 0.000 1.016 178 M CB 0.548 33.187 32.600 0.065 0.000 1.672 178 M HN 0.330 nan 8.290 nan 0.000 0.448 179 L N 2.636 123.935 121.223 0.125 0.000 2.375 179 L HA 0.460 4.799 4.340 -0.002 0.000 0.271 179 L C 0.007 177.000 176.870 0.206 0.000 1.107 179 L CA -0.969 53.972 54.840 0.169 0.000 0.806 179 L CB 0.835 42.969 42.059 0.126 0.000 1.146 179 L HN 0.845 nan 8.230 nan 0.000 0.447 180 Y N 3.151 123.523 120.300 0.119 0.000 2.605 180 Y HA 0.013 4.561 4.550 -0.002 0.000 0.336 180 Y C 1.530 177.476 175.900 0.076 0.000 1.111 180 Y CA -0.887 57.272 58.100 0.098 0.000 1.422 180 Y CB 0.396 38.943 38.460 0.146 0.000 1.193 180 Y HN 0.585 nan 8.280 nan 0.000 0.526 181 R N 2.777 123.242 120.500 -0.058 0.000 2.152 181 R HA -0.171 4.168 4.340 -0.002 0.000 0.232 181 R C 0.113 176.187 176.300 -0.376 0.000 1.117 181 R CA 2.144 58.146 56.100 -0.163 0.000 0.981 181 R CB -0.453 29.818 30.300 -0.049 0.000 0.870 181 R HN 0.696 nan 8.270 nan 0.000 0.451 182 N N 0.604 118.788 118.700 -0.859 0.000 2.251 182 N HA 0.037 4.776 4.740 -0.002 0.000 0.217 182 N C -0.701 174.348 175.510 -0.769 0.000 1.124 182 N CA -0.301 52.311 53.050 -0.730 0.000 0.843 182 N CB 0.940 39.151 38.487 -0.459 0.000 1.024 182 N HN 0.077 nan 8.380 nan 0.000 0.501 183 S N 1.209 116.447 115.700 -0.771 0.000 2.549 183 S HA 0.331 4.800 4.470 -0.002 0.000 0.283 183 S C 0.521 175.035 174.600 -0.144 0.000 1.320 183 S CA -0.447 57.621 58.200 -0.220 0.000 1.058 183 S CB 0.284 63.507 63.200 0.038 0.000 0.882 183 S HN 0.374 nan 8.310 nan 0.000 0.498 184 K N 2.832 123.177 120.400 -0.092 0.000 2.120 184 K HA 0.253 4.572 4.320 -0.002 0.000 0.245 184 K C -0.311 176.187 176.600 -0.171 0.000 1.024 184 K CA -0.433 55.788 56.287 -0.109 0.000 0.906 184 K CB -0.065 32.386 32.500 -0.082 0.000 1.051 184 K HN 0.774 nan 8.250 nan 0.000 0.491 185 D N 1.806 122.123 120.400 -0.139 0.000 2.367 185 D HA 0.132 4.771 4.640 -0.002 0.000 0.255 185 D C 1.208 177.371 176.300 -0.228 0.000 1.300 185 D CA 0.338 54.247 54.000 -0.150 0.000 0.959 185 D CB 0.366 41.120 40.800 -0.077 0.000 1.064 185 D HN 0.386 nan 8.370 nan 0.000 0.509 186 V N -0.429 119.223 119.914 -0.436 0.000 3.431 186 V HA 0.249 4.368 4.120 -0.002 0.000 0.253 186 V C 0.704 176.490 176.094 -0.512 0.000 1.184 186 V CA 0.318 62.251 62.300 -0.611 0.000 1.104 186 V CB -0.444 30.657 31.823 -1.203 0.000 0.799 186 V HN 0.012 nan 8.190 nan 0.000 0.462 187 F N 0.000 119.827 119.950 -0.205 0.000 2.286 187 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 187 F CA 0.000 57.925 58.000 -0.125 0.000 1.383 187 F CB 0.000 38.951 39.000 -0.081 0.000 1.145 187 F HN 0.000 nan 8.300 nan 0.000 0.574