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 2ivk_1_A DATA FIRST_RESID 19 DATA SEQUENCE APPSSFSAAK QQAVKIYQDH PISFYcGcDI EWQGKKGIPN LETcGYQVRK DATA SEQUENCE QQTRASRIEW EAVVPAWQFG HHRQcWQKGG RKNcSKNDQQ FRLMEADLHN DATA SEQUENCE LTPAIGEVNG DRSNFNFSQW NGVDGVSYGR cEMQVNFKQR KVMPPDRARG DATA SEQUENCE SIARTYLYMS QEYGFQLSKQ QQQLMQAWNK SYPVDEWEcT RDDRIAKIQG DATA SEQUENCE NHNPFVQQSc Q 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.572 177.584 -0.021 0.000 1.274 19 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 19 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 20 P HA 0.281 nan 4.420 nan 0.000 0.266 20 P C -2.373 174.910 177.300 -0.028 0.000 1.195 20 P CA -0.448 62.635 63.100 -0.029 0.000 0.768 20 P CB -0.567 31.128 31.700 -0.009 0.000 0.838 21 P HA -0.092 nan 4.420 nan 0.000 0.264 21 P C 1.288 178.573 177.300 -0.025 0.000 1.183 21 P CA 0.193 63.265 63.100 -0.046 0.000 0.763 21 P CB 0.447 32.101 31.700 -0.077 0.000 0.807 22 S N 2.649 118.339 115.700 -0.018 0.000 2.513 22 S HA -0.266 4.204 4.470 -0.001 0.000 0.311 22 S C 1.017 175.630 174.600 0.022 0.000 1.227 22 S CA 2.322 60.523 58.200 0.001 0.000 1.234 22 S CB -0.630 62.568 63.200 -0.004 0.000 1.244 22 S HN 0.939 nan 8.310 nan 0.000 0.445 23 S N -1.941 113.774 115.700 0.024 0.000 2.929 23 S HA 0.568 5.038 4.470 -0.001 0.000 0.311 23 S C 0.206 174.871 174.600 0.109 0.000 1.213 23 S CA 0.001 58.249 58.200 0.079 0.000 0.908 23 S CB 0.016 63.276 63.200 0.100 0.000 1.287 23 S HN 0.313 nan 8.310 nan 0.000 0.594 24 F N 1.941 121.894 119.950 0.005 0.000 2.000 24 F HA 0.063 4.589 4.527 -0.001 0.000 0.295 24 F C 2.866 178.648 175.800 -0.031 0.000 1.159 24 F CA 2.454 60.454 58.000 0.000 0.000 1.171 24 F CB -1.085 37.945 39.000 0.051 0.000 0.971 24 F HN 0.629 nan 8.300 nan 0.000 0.479 25 S N 0.089 115.789 115.700 0.001 0.000 2.393 25 S HA -0.376 4.094 4.470 -0.001 0.000 0.235 25 S C 2.242 176.729 174.600 -0.188 0.000 1.061 25 S CA 2.205 60.326 58.200 -0.131 0.000 1.129 25 S CB -1.224 61.976 63.200 -0.000 0.000 1.011 25 S HN 0.647 nan 8.310 nan 0.000 0.436 26 A N 1.474 124.229 122.820 -0.109 0.000 1.849 26 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 26 A C 2.474 179.938 177.584 -0.200 0.000 1.202 26 A CA 2.445 54.407 52.037 -0.125 0.000 0.629 26 A CB -1.607 17.349 19.000 -0.073 0.000 0.834 26 A HN 0.927 nan 8.150 nan 0.000 0.447 27 A N -0.769 121.935 122.820 -0.194 0.000 2.093 27 A HA -0.236 4.084 4.320 -0.001 0.000 0.222 27 A C 2.012 179.330 177.584 -0.444 0.000 1.162 27 A CA 2.507 54.391 52.037 -0.255 0.000 0.655 27 A CB -0.459 18.438 19.000 -0.172 0.000 0.805 27 A HN 0.592 nan 8.150 nan 0.000 0.461 28 K N -0.594 119.499 120.400 -0.511 0.000 1.991 28 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 28 K C 2.242 178.492 176.600 -0.583 0.000 1.045 28 K CA 1.667 57.540 56.287 -0.689 0.000 0.937 28 K CB -0.272 31.872 32.500 -0.594 0.000 0.720 28 K HN 0.520 nan 8.250 nan 0.000 0.438 29 Q N -0.270 119.317 119.800 -0.356 0.000 2.291 29 Q HA -0.181 4.159 4.340 -0.001 0.000 0.205 29 Q C 1.739 177.567 176.000 -0.286 0.000 0.970 29 Q CA 1.235 56.882 55.803 -0.261 0.000 0.876 29 Q CB 0.156 28.796 28.738 -0.164 0.000 0.935 29 Q HN 0.247 nan 8.270 nan 0.000 0.455 30 Q N -0.604 119.008 119.800 -0.314 0.000 2.331 30 Q HA 0.044 4.384 4.340 -0.001 0.000 0.203 30 Q C 1.487 177.276 176.000 -0.350 0.000 0.944 30 Q CA 1.092 56.733 55.803 -0.270 0.000 0.892 30 Q CB -0.044 28.562 28.738 -0.221 0.000 0.983 30 Q HN 0.405 nan 8.270 nan 0.000 0.482 31 A N -0.507 121.962 122.820 -0.586 0.000 1.854 31 A HA -0.089 4.231 4.320 -0.001 0.000 0.214 31 A C 2.163 179.424 177.584 -0.539 0.000 1.192 31 A CA 1.402 52.940 52.037 -0.831 0.000 0.611 31 A CB -0.977 16.828 19.000 -1.992 0.000 0.832 31 A HN 0.228 nan 8.150 nan 0.000 0.442 32 V N 0.703 120.299 119.914 -0.530 0.000 2.250 32 V HA -0.411 3.708 4.120 -0.001 0.000 0.253 32 V C 2.452 178.298 176.094 -0.413 0.000 1.065 32 V CA 2.683 64.672 62.300 -0.519 0.000 1.039 32 V CB -0.855 30.710 31.823 -0.430 0.000 0.647 32 V HN 0.613 nan 8.190 nan 0.000 0.446 33 K N -0.529 119.713 120.400 -0.263 0.000 2.218 33 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 33 K C 1.879 178.444 176.600 -0.057 0.000 1.046 33 K CA 1.512 57.710 56.287 -0.148 0.000 0.933 33 K CB -0.259 32.167 32.500 -0.124 0.000 0.728 33 K HN 0.488 nan 8.250 nan 0.000 0.454 34 I N -0.774 119.787 120.570 -0.015 0.000 2.480 34 I HA -0.169 4.001 4.170 -0.001 0.000 0.251 34 I C 1.058 177.292 176.117 0.196 0.000 1.124 34 I CA 1.132 62.486 61.300 0.091 0.000 1.444 34 I CB -0.217 37.834 38.000 0.086 0.000 1.098 34 I HN 0.082 nan 8.210 nan 0.000 0.428 35 Y N 1.569 122.004 120.300 0.225 0.000 2.645 35 Y HA 0.144 4.693 4.550 -0.001 0.000 0.307 35 Y C 2.243 178.424 175.900 0.469 0.000 1.151 35 Y CA -0.169 58.164 58.100 0.388 0.000 1.291 35 Y CB -0.244 38.621 38.460 0.674 0.000 1.135 35 Y HN 0.132 nan 8.280 nan 0.000 0.523 36 Q N 0.678 120.663 119.800 0.308 0.000 1.990 36 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 36 Q C 1.280 177.459 176.000 0.298 0.000 0.980 36 Q CA 1.679 57.669 55.803 0.313 0.000 0.832 36 Q CB -0.331 28.478 28.738 0.119 0.000 0.897 36 Q HN 0.674 nan 8.270 nan 0.000 0.427 37 D N -1.044 119.451 120.400 0.159 0.000 2.413 37 D HA -0.100 4.539 4.640 -0.001 0.000 0.237 37 D C -0.142 176.141 176.300 -0.029 0.000 1.171 37 D CA 0.271 54.312 54.000 0.067 0.000 0.839 37 D CB -0.105 40.729 40.800 0.058 0.000 0.950 37 D HN 0.156 nan 8.370 nan 0.000 0.499 38 H N 0.365 119.377 119.070 -0.097 0.000 2.980 38 H HA 0.204 4.760 4.556 -0.001 0.000 0.254 38 H C -2.953 172.409 175.328 0.058 0.000 1.406 38 H CA -0.889 54.987 56.048 -0.286 0.000 1.479 38 H CB 1.278 30.398 29.762 -1.071 0.000 2.097 38 H HN -0.029 nan 8.280 nan 0.000 0.658 39 P HA 0.233 nan 4.420 nan 0.000 0.220 39 P C -0.287 176.955 177.300 -0.098 0.000 1.806 39 P CA 0.154 63.215 63.100 -0.064 0.000 0.976 39 P CB -0.271 31.283 31.700 -0.244 0.000 1.952 40 I N -0.243 120.390 120.570 0.105 0.000 2.478 40 I HA 0.188 4.357 4.170 -0.001 0.000 0.287 40 I C 0.317 176.498 176.117 0.108 0.000 1.042 40 I CA -0.606 60.742 61.300 0.080 0.000 1.067 40 I CB 2.068 40.149 38.000 0.135 0.000 1.233 40 I HN -0.111 nan 8.210 nan 0.000 0.431 41 S N 4.454 120.152 115.700 -0.003 0.000 2.537 41 S HA 0.033 4.503 4.470 -0.001 0.000 0.286 41 S C 0.983 175.640 174.600 0.096 0.000 1.299 41 S CA -0.249 57.945 58.200 -0.011 0.000 1.067 41 S CB 0.380 63.565 63.200 -0.025 0.000 0.864 41 S HN 0.540 nan 8.310 nan 0.000 0.494 42 F N 4.016 123.891 119.950 -0.124 0.000 2.063 42 F HA -0.282 4.245 4.527 -0.001 0.000 0.298 42 F C 1.531 177.299 175.800 -0.054 0.000 1.105 42 F CA 2.054 59.965 58.000 -0.148 0.000 1.215 42 F CB -0.462 38.266 39.000 -0.452 0.000 0.972 42 F HN 0.876 nan 8.300 nan 0.000 0.483 43 Y N -5.224 115.020 120.300 -0.095 0.000 2.512 43 Y HA 0.217 4.767 4.550 -0.001 0.000 0.268 43 Y C 2.335 178.185 175.900 -0.083 0.000 1.102 43 Y CA 0.114 58.085 58.100 -0.215 0.000 1.261 43 Y CB -1.143 37.170 38.460 -0.244 0.000 1.250 43 Y HN -0.025 nan 8.280 nan 0.000 0.506 44 c N 1.188 119.942 118.600 0.256 0.000 2.486 44 c HA 0.353 4.923 4.570 -0.001 0.000 0.279 44 c C 2.305 176.440 174.090 0.075 0.000 1.302 44 c CA 1.829 58.238 56.329 0.133 0.000 1.720 44 c CB -0.723 41.873 42.510 0.143 0.000 2.030 44 c HN 0.994 nan 8.230 nan 0.000 0.490 45 G N -1.317 107.518 108.800 0.057 0.000 2.176 45 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.232 45 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.232 45 G C 0.115 175.008 174.900 -0.012 0.000 0.986 45 G CA 0.107 45.220 45.100 0.022 0.000 0.643 45 G HN 0.524 nan 8.290 nan 0.000 0.522 46 c N 2.189 120.774 118.600 -0.026 0.000 2.679 46 c HA 0.385 4.955 4.570 -0.001 0.000 0.417 46 c C 0.794 174.819 174.090 -0.109 0.000 1.302 46 c CA -0.756 55.536 56.329 -0.062 0.000 1.973 46 c CB 0.209 42.668 42.510 -0.085 0.000 2.715 46 c HN 0.506 nan 8.230 nan 0.000 0.628 47 D N 2.274 122.603 120.400 -0.118 0.000 2.424 47 D HA 0.228 4.868 4.640 -0.001 0.000 0.244 47 D C 0.169 176.325 176.300 -0.239 0.000 1.134 47 D CA 0.509 54.414 54.000 -0.158 0.000 0.881 47 D CB 0.641 41.362 40.800 -0.132 0.000 1.191 47 D HN 0.359 nan 8.370 nan 0.000 0.445 48 I N 0.797 121.162 120.570 -0.341 0.000 2.488 48 I HA 0.226 4.396 4.170 -0.001 0.000 0.299 48 I C 0.543 176.292 176.117 -0.613 0.000 0.984 48 I CA -0.514 60.441 61.300 -0.574 0.000 1.250 48 I CB 1.441 38.884 38.000 -0.928 0.000 1.389 48 I HN 0.325 nan 8.210 nan 0.000 0.488 49 E N 5.632 125.477 120.200 -0.592 0.000 2.402 49 E HA 0.256 4.605 4.350 -0.001 0.000 0.244 49 E C -1.536 174.899 176.600 -0.275 0.000 0.945 49 E CA -0.588 55.589 56.400 -0.372 0.000 0.774 49 E CB 0.780 30.366 29.700 -0.191 0.000 1.296 49 E HN 0.437 nan 8.360 nan 0.000 0.414 50 W N 2.753 124.062 121.300 0.015 0.000 2.181 50 W HA 0.178 4.837 4.660 -0.001 0.000 0.335 50 W C 0.493 177.028 176.519 0.027 0.000 1.310 50 W CA -0.437 56.928 57.345 0.035 0.000 1.226 50 W CB 0.682 30.183 29.460 0.067 0.000 1.155 50 W HN 0.377 nan 8.180 nan 0.000 0.565 51 Q N 2.902 122.880 119.800 0.297 0.000 3.429 51 Q HA 0.323 4.663 4.340 -0.001 0.000 0.237 51 Q C 0.558 176.642 176.000 0.139 0.000 0.932 51 Q CA 0.126 56.029 55.803 0.166 0.000 0.731 51 Q CB 1.292 30.091 28.738 0.103 0.000 1.383 51 Q HN 0.847 nan 8.270 nan 0.000 0.446 52 G N 2.359 111.234 108.800 0.125 0.000 2.609 52 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.288 52 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.288 52 G C 0.820 175.762 174.900 0.070 0.000 1.211 52 G CA 0.480 45.627 45.100 0.077 0.000 0.963 52 G HN 0.431 nan 8.290 nan 0.000 0.541 53 K N 1.815 122.253 120.400 0.064 0.000 2.044 53 K HA 0.009 4.329 4.320 -0.001 0.000 0.204 53 K C 1.539 178.207 176.600 0.114 0.000 1.049 53 K CA 1.806 58.126 56.287 0.055 0.000 0.945 53 K CB -0.264 32.260 32.500 0.039 0.000 0.724 53 K HN 0.675 nan 8.250 nan 0.000 0.440 54 K N -0.068 120.417 120.400 0.142 0.000 2.399 54 K HA 0.482 4.801 4.320 -0.001 0.000 0.247 54 K C 0.501 177.291 176.600 0.315 0.000 1.036 54 K CA -0.653 55.753 56.287 0.198 0.000 0.977 54 K CB 0.450 33.028 32.500 0.129 0.000 1.272 54 K HN 0.110 nan 8.250 nan 0.000 0.501 55 G N -0.412 108.571 108.800 0.306 0.000 2.672 55 G HA2 0.613 4.573 3.960 -0.001 0.000 0.292 55 G HA3 0.613 4.573 3.960 -0.001 0.000 0.292 55 G C -1.555 173.336 174.900 -0.016 0.000 1.375 55 G CA -0.730 44.538 45.100 0.279 0.000 0.890 55 G HN 0.313 nan 8.290 nan 0.000 0.476 56 I N 1.834 122.301 120.570 -0.172 0.000 2.534 56 I HA 0.428 4.598 4.170 -0.001 0.000 0.288 56 I C -2.246 173.713 176.117 -0.262 0.000 1.077 56 I CA -1.959 59.234 61.300 -0.178 0.000 1.051 56 I CB 2.952 40.889 38.000 -0.105 0.000 1.234 56 I HN 0.262 nan 8.210 nan 0.000 0.425 57 P HA 0.240 nan 4.420 nan 0.000 0.279 57 P C -0.876 176.317 177.300 -0.178 0.000 1.276 57 P CA -0.573 62.380 63.100 -0.246 0.000 0.801 57 P CB 1.016 32.565 31.700 -0.252 0.000 1.127 58 N N 0.406 119.018 118.700 -0.147 0.000 2.699 58 N HA 0.180 4.919 4.740 -0.001 0.000 0.232 58 N C 1.280 176.752 175.510 -0.064 0.000 1.027 58 N CA -0.294 52.697 53.050 -0.097 0.000 0.920 58 N CB -0.524 37.912 38.487 -0.085 0.000 1.148 58 N HN 0.248 nan 8.380 nan 0.000 0.509 59 L N 1.158 122.346 121.223 -0.058 0.000 2.082 59 L HA -0.292 4.047 4.340 -0.001 0.000 0.223 59 L C 1.896 178.800 176.870 0.057 0.000 1.086 59 L CA 1.676 56.517 54.840 0.002 0.000 0.793 59 L CB -0.184 41.887 42.059 0.020 0.000 0.896 59 L HN 0.433 nan 8.230 nan 0.000 0.441 60 E N -0.776 119.441 120.200 0.028 0.000 2.051 60 E HA -0.111 4.239 4.350 -0.001 0.000 0.189 60 E C 2.119 178.731 176.600 0.020 0.000 0.979 60 E CA 1.380 57.798 56.400 0.031 0.000 0.803 60 E CB -0.220 29.490 29.700 0.017 0.000 0.761 60 E HN 0.369 nan 8.360 nan 0.000 0.451 61 T N 0.144 114.698 114.554 -0.000 0.000 2.668 61 T HA -0.323 4.026 4.350 -0.001 0.000 0.265 61 T C 2.147 176.849 174.700 0.003 0.000 1.041 61 T CA 1.800 63.895 62.100 -0.009 0.000 1.160 61 T CB -0.896 67.954 68.868 -0.029 0.000 0.857 61 T HN 0.505 nan 8.240 nan 0.000 0.455 62 c N 0.395 119.004 118.600 0.016 0.000 2.518 62 c HA 0.628 5.198 4.570 -0.001 0.000 0.283 62 c C 1.583 175.709 174.090 0.059 0.000 1.351 62 c CA -0.401 55.948 56.329 0.035 0.000 1.745 62 c CB -1.064 41.473 42.510 0.045 0.000 2.107 62 c HN 0.910 nan 8.230 nan 0.000 0.502 63 G N 0.447 109.294 108.800 0.079 0.000 2.929 63 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.335 63 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.335 63 G C -0.942 174.046 174.900 0.147 0.000 1.054 63 G CA 0.002 45.154 45.100 0.088 0.000 1.067 63 G HN 0.915 nan 8.290 nan 0.000 0.472 64 Y N 2.519 122.841 120.300 0.037 0.000 2.335 64 Y HA 0.629 5.179 4.550 -0.001 0.000 0.338 64 Y C 0.300 176.251 175.900 0.085 0.000 0.977 64 Y CA -1.034 57.106 58.100 0.067 0.000 1.114 64 Y CB 1.670 40.158 38.460 0.047 0.000 1.182 64 Y HN 0.400 nan 8.280 nan 0.000 0.463 65 Q N 6.033 125.585 119.800 -0.414 0.000 2.681 65 Q HA 0.206 4.546 4.340 -0.001 0.000 0.222 65 Q C -0.607 175.186 176.000 -0.345 0.000 1.258 65 Q CA -0.307 55.333 55.803 -0.272 0.000 1.014 65 Q CB 0.573 29.191 28.738 -0.200 0.000 1.384 65 Q HN 0.621 nan 8.270 nan 0.000 0.570 66 V N 3.744 123.621 119.914 -0.061 0.000 2.568 66 V HA -0.172 3.948 4.120 -0.001 0.000 0.270 66 V C 1.891 178.037 176.094 0.086 0.000 0.963 66 V CA 0.779 63.190 62.300 0.185 0.000 1.161 66 V CB -0.363 31.617 31.823 0.263 0.000 0.969 66 V HN 0.620 nan 8.190 nan 0.000 0.464 67 R N 3.822 124.382 120.500 0.100 0.000 2.075 67 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 67 R C 1.725 178.068 176.300 0.071 0.000 1.126 67 R CA 1.722 57.849 56.100 0.045 0.000 0.963 67 R CB 0.170 30.495 30.300 0.043 0.000 0.858 67 R HN 0.691 nan 8.270 nan 0.000 0.435 68 K N -2.488 117.983 120.400 0.118 0.000 2.633 68 K HA 0.064 4.384 4.320 -0.001 0.000 0.166 68 K C -0.365 176.290 176.600 0.093 0.000 1.858 68 K CA -0.116 56.220 56.287 0.082 0.000 1.287 68 K CB 0.781 33.317 32.500 0.060 0.000 1.944 68 K HN -0.013 nan 8.250 nan 0.000 0.583 69 Q N 2.233 122.112 119.800 0.131 0.000 3.150 69 Q HA 0.068 4.408 4.340 -0.001 0.000 0.297 69 Q C 0.636 176.706 176.000 0.118 0.000 1.382 69 Q CA 0.242 56.112 55.803 0.113 0.000 1.059 69 Q CB 1.418 30.227 28.738 0.119 0.000 1.559 69 Q HN 0.178 nan 8.270 nan 0.000 0.548 70 Q N 1.499 121.359 119.800 0.100 0.000 2.096 70 Q HA -0.185 4.154 4.340 -0.001 0.000 0.208 70 Q C 1.162 177.200 176.000 0.064 0.000 0.993 70 Q CA 2.633 58.491 55.803 0.091 0.000 0.862 70 Q CB -0.137 28.641 28.738 0.067 0.000 0.915 70 Q HN 0.521 nan 8.270 nan 0.000 0.416 71 T N 0.448 115.033 114.554 0.051 0.000 2.502 71 T HA -0.198 4.152 4.350 -0.001 0.000 0.258 71 T C 1.723 176.441 174.700 0.030 0.000 1.146 71 T CA 1.755 63.877 62.100 0.036 0.000 1.208 71 T CB -0.392 68.496 68.868 0.034 0.000 0.864 71 T HN 0.375 nan 8.240 nan 0.000 0.402 72 R N 1.186 121.710 120.500 0.039 0.000 2.170 72 R HA -0.063 4.276 4.340 -0.001 0.000 0.242 72 R C 2.684 178.985 176.300 0.002 0.000 1.145 72 R CA 1.162 57.280 56.100 0.030 0.000 0.984 72 R CB -0.564 29.766 30.300 0.050 0.000 0.869 72 R HN 0.422 nan 8.270 nan 0.000 0.455 73 A N 0.917 123.748 122.820 0.018 0.000 2.019 73 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 73 A C 2.211 179.698 177.584 -0.161 0.000 1.164 73 A CA 1.736 53.733 52.037 -0.067 0.000 0.644 73 A CB -0.410 18.652 19.000 0.103 0.000 0.805 73 A HN 0.449 nan 8.150 nan 0.000 0.449 74 S N 0.422 116.078 115.700 -0.074 0.000 2.406 74 S HA -0.071 4.398 4.470 -0.001 0.000 0.228 74 S C 1.211 175.759 174.600 -0.087 0.000 1.020 74 S CA 0.336 58.491 58.200 -0.076 0.000 0.965 74 S CB -0.357 62.825 63.200 -0.029 0.000 0.798 74 S HN 0.739 nan 8.310 nan 0.000 0.488 75 R N 0.294 120.754 120.500 -0.067 0.000 2.532 75 R HA 0.551 4.891 4.340 -0.001 0.000 0.272 75 R C -0.693 175.554 176.300 -0.089 0.000 1.032 75 R CA -0.836 55.233 56.100 -0.052 0.000 1.089 75 R CB 0.342 30.638 30.300 -0.007 0.000 1.098 75 R HN 0.149 nan 8.270 nan 0.000 0.526 76 I N 1.776 122.299 120.570 -0.079 0.000 2.336 76 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 76 I C -0.056 175.980 176.117 -0.137 0.000 0.991 76 I CA -0.665 60.548 61.300 -0.145 0.000 1.227 76 I CB 1.434 39.325 38.000 -0.180 0.000 1.366 76 I HN 0.712 nan 8.210 nan 0.000 0.466 77 E N 4.618 124.706 120.200 -0.186 0.000 2.212 77 E HA 0.303 4.652 4.350 -0.001 0.000 0.268 77 E C -1.504 174.946 176.600 -0.250 0.000 0.902 77 E CA -0.577 55.751 56.400 -0.120 0.000 0.779 77 E CB 1.677 31.387 29.700 0.017 0.000 1.172 77 E HN 0.337 nan 8.360 nan 0.000 0.409 78 W N 2.399 123.722 121.300 0.038 0.000 2.481 78 W HA 0.186 4.846 4.660 -0.001 0.000 0.320 78 W C 0.554 177.115 176.519 0.071 0.000 1.209 78 W CA -0.229 57.122 57.345 0.010 0.000 1.400 78 W CB 0.401 29.833 29.460 -0.047 0.000 1.361 78 W HN 0.415 nan 8.180 nan 0.000 0.456 79 E N 2.433 122.742 120.200 0.181 0.000 2.373 79 E HA 0.518 4.868 4.350 -0.001 0.000 0.263 79 E C -0.521 176.203 176.600 0.207 0.000 1.073 79 E CA -0.317 56.195 56.400 0.186 0.000 0.894 79 E CB 1.030 30.808 29.700 0.129 0.000 1.008 79 E HN 0.381 nan 8.360 nan 0.000 0.420 80 A N 4.259 127.212 122.820 0.222 0.000 2.394 80 A HA 0.324 4.643 4.320 -0.001 0.000 0.333 80 A C 0.973 178.687 177.584 0.216 0.000 1.397 80 A CA -0.616 51.548 52.037 0.212 0.000 0.884 80 A CB 0.240 19.363 19.000 0.207 0.000 1.147 80 A HN 0.546 nan 8.150 nan 0.000 0.505 81 V N 2.394 122.420 119.914 0.186 0.000 2.226 81 V HA -0.252 3.867 4.120 -0.001 0.000 0.254 81 V C 1.344 177.662 176.094 0.373 0.000 1.065 81 V CA 2.277 64.785 62.300 0.348 0.000 1.039 81 V CB -0.631 31.337 31.823 0.242 0.000 0.653 81 V HN 0.576 nan 8.190 nan 0.000 0.450 82 V N 2.313 122.251 119.914 0.040 0.000 2.368 82 V HA 0.255 4.375 4.120 -0.001 0.000 0.266 82 V C -2.118 174.021 176.094 0.075 0.000 1.045 82 V CA -1.651 60.545 62.300 -0.174 0.000 0.899 82 V CB 0.695 32.330 31.823 -0.314 0.000 1.006 82 V HN 0.338 nan 8.190 nan 0.000 0.470 83 P HA 0.026 nan 4.420 nan 0.000 0.269 83 P C 0.594 177.588 177.300 -0.510 0.000 1.211 83 P CA 0.237 63.288 63.100 -0.081 0.000 0.781 83 P CB 0.720 32.410 31.700 -0.018 0.000 0.877 84 A N 1.215 123.662 122.820 -0.622 0.000 2.016 84 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 84 A C 1.949 178.982 177.584 -0.918 0.000 1.162 84 A CA 0.665 51.853 52.037 -1.413 0.000 0.662 84 A CB -1.618 17.152 19.000 -0.384 0.000 0.812 84 A HN 0.713 nan 8.150 nan 0.000 0.450 85 W N 0.901 121.826 121.300 -0.625 0.000 2.315 85 W HA -0.267 4.393 4.660 -0.001 0.000 0.323 85 W C 2.370 178.488 176.519 -0.669 0.000 1.233 85 W CA 2.370 59.260 57.345 -0.758 0.000 1.267 85 W CB -0.316 28.851 29.460 -0.489 0.000 1.160 85 W HN 0.414 nan 8.180 nan 0.000 0.474 86 Q N -0.837 118.867 119.800 -0.159 0.000 2.096 86 Q HA -0.252 4.088 4.340 -0.001 0.000 0.208 86 Q C 1.864 177.654 176.000 -0.350 0.000 0.993 86 Q CA 2.297 58.014 55.803 -0.145 0.000 0.862 86 Q CB -0.916 27.869 28.738 0.077 0.000 0.915 86 Q HN 0.583 nan 8.270 nan 0.000 0.416 87 F N -2.601 117.075 119.950 -0.457 0.000 2.645 87 F HA 0.509 5.035 4.527 -0.001 0.000 0.300 87 F C 1.086 176.618 175.800 -0.447 0.000 1.115 87 F CA 0.173 57.713 58.000 -0.767 0.000 1.355 87 F CB -0.102 38.280 39.000 -1.029 0.000 1.026 87 F HN -0.098 nan 8.300 nan 0.000 0.536 88 G N 0.314 108.881 108.800 -0.389 0.000 2.613 88 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.208 88 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.208 88 G C 1.390 175.863 174.900 -0.711 0.000 1.318 88 G CA 0.409 45.386 45.100 -0.206 0.000 0.559 88 G HN 0.513 nan 8.290 nan 0.000 1.015 89 H N 0.611 118.635 119.070 -1.744 0.000 2.520 89 H HA -0.109 4.447 4.556 -0.001 0.000 0.295 89 H C 1.528 176.279 175.328 -0.961 0.000 1.096 89 H CA 1.573 56.385 56.048 -2.060 0.000 1.249 89 H CB -0.420 27.747 29.762 -2.658 0.000 1.365 89 H HN 0.367 nan 8.280 nan 0.000 0.556 90 H N 0.908 119.218 119.070 -1.267 0.000 2.431 90 H HA 0.215 4.770 4.556 -0.001 0.000 0.295 90 H C 0.991 176.092 175.328 -0.379 0.000 1.038 90 H CA 0.096 55.648 56.048 -0.827 0.000 1.360 90 H CB 0.284 29.654 29.762 -0.653 0.000 1.433 90 H HN 0.266 nan 8.280 nan 0.000 0.536 91 R N 1.249 121.668 120.500 -0.135 0.000 2.817 91 R HA -0.091 4.249 4.340 -0.001 0.000 0.264 91 R C 1.636 177.933 176.300 -0.006 0.000 1.009 91 R CA 0.050 56.134 56.100 -0.027 0.000 1.133 91 R CB 0.674 30.998 30.300 0.039 0.000 1.013 91 R HN 0.298 nan 8.270 nan 0.000 0.453 92 Q N 1.245 121.045 119.800 0.001 0.000 2.079 92 Q HA -0.152 4.187 4.340 -0.001 0.000 0.200 92 Q C 2.240 178.242 176.000 0.004 0.000 0.974 92 Q CA 2.179 57.983 55.803 0.001 0.000 0.840 92 Q CB -0.245 28.490 28.738 -0.004 0.000 0.898 92 Q HN 0.905 nan 8.270 nan 0.000 0.430 93 c N -0.867 117.729 118.600 -0.007 0.000 2.403 93 c HA -0.103 4.466 4.570 -0.001 0.000 0.277 93 c C 2.364 176.420 174.090 -0.056 0.000 1.248 93 c CA 0.456 56.753 56.329 -0.052 0.000 1.762 93 c CB -1.872 40.582 42.510 -0.092 0.000 2.014 93 c HN 0.652 nan 8.230 nan 0.000 0.486 94 W N 1.588 122.769 121.300 -0.200 0.000 2.481 94 W HA 0.060 4.719 4.660 -0.001 0.000 0.293 94 W C 2.475 178.911 176.519 -0.138 0.000 1.201 94 W CA 1.481 58.703 57.345 -0.206 0.000 1.328 94 W CB -0.737 28.576 29.460 -0.245 0.000 1.112 94 W HN 0.459 nan 8.180 nan 0.000 0.546 95 Q N 0.198 120.124 119.800 0.210 0.000 2.181 95 Q HA -0.195 4.144 4.340 -0.001 0.000 0.205 95 Q C 2.188 178.228 176.000 0.065 0.000 0.980 95 Q CA 1.465 57.350 55.803 0.137 0.000 0.862 95 Q CB -0.032 28.738 28.738 0.055 0.000 0.905 95 Q HN -0.041 nan 8.270 nan 0.000 0.429 96 K N -1.329 119.080 120.400 0.015 0.000 2.128 96 K HA 0.054 4.373 4.320 -0.001 0.000 0.202 96 K C 1.399 177.956 176.600 -0.071 0.000 1.050 96 K CA 1.283 57.555 56.287 -0.025 0.000 0.966 96 K CB 0.408 32.889 32.500 -0.032 0.000 0.759 96 K HN 0.211 nan 8.250 nan 0.000 0.454 97 G N 0.042 108.760 108.800 -0.137 0.000 4.299 97 G HA2 0.379 4.339 3.960 -0.001 0.000 0.290 97 G HA3 0.379 4.339 3.960 -0.001 0.000 0.290 97 G C 0.352 175.027 174.900 -0.375 0.000 1.019 97 G CA 0.213 45.190 45.100 -0.205 0.000 0.790 97 G HN 0.416 nan 8.290 nan 0.000 0.452 98 G N 0.511 108.974 108.800 -0.562 0.000 2.749 98 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.242 98 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.242 98 G C 0.876 174.902 174.900 -1.455 0.000 1.364 98 G CA 0.332 44.731 45.100 -1.168 0.000 0.888 98 G HN 0.523 nan 8.290 nan 0.000 0.566 99 R N 0.577 119.981 120.500 -1.826 0.000 2.091 99 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 99 R C 2.847 178.723 176.300 -0.707 0.000 1.136 99 R CA 2.146 57.451 56.100 -1.325 0.000 0.959 99 R CB -0.295 29.488 30.300 -0.861 0.000 0.856 99 R HN 0.612 nan 8.270 nan 0.000 0.437 100 K N 0.796 120.893 120.400 -0.504 0.000 2.103 100 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 100 K C 1.503 177.929 176.600 -0.290 0.000 1.048 100 K CA 1.901 58.005 56.287 -0.304 0.000 0.930 100 K CB -0.726 31.643 32.500 -0.219 0.000 0.716 100 K HN 0.209 nan 8.250 nan 0.000 0.444 101 N N 1.183 119.675 118.700 -0.347 0.000 2.028 101 N HA -0.134 4.606 4.740 -0.001 0.000 0.194 101 N C 1.947 177.278 175.510 -0.298 0.000 1.050 101 N CA 1.986 54.873 53.050 -0.272 0.000 0.848 101 N CB -0.715 37.612 38.487 -0.267 0.000 1.038 101 N HN 0.322 nan 8.380 nan 0.000 0.423 102 c N 0.551 118.870 118.600 -0.468 0.000 2.396 102 c HA -0.081 4.489 4.570 -0.001 0.000 0.277 102 c C 2.991 176.835 174.090 -0.410 0.000 1.231 102 c CA 0.997 56.977 56.329 -0.582 0.000 1.775 102 c CB -1.348 40.412 42.510 -1.249 0.000 2.036 102 c HN 0.478 nan 8.230 nan 0.000 0.484 103 S N 0.172 115.678 115.700 -0.324 0.000 2.428 103 S HA -0.142 4.327 4.470 -0.001 0.000 0.230 103 S C 1.826 176.432 174.600 0.010 0.000 1.014 103 S CA 1.521 59.724 58.200 0.004 0.000 0.957 103 S CB -0.172 63.038 63.200 0.018 0.000 0.784 103 S HN 0.737 nan 8.310 nan 0.000 0.499 104 K N 1.359 121.723 120.400 -0.059 0.000 2.323 104 K HA 0.184 4.504 4.320 -0.001 0.000 0.197 104 K C 0.310 176.894 176.600 -0.027 0.000 1.043 104 K CA 0.875 57.140 56.287 -0.037 0.000 0.997 104 K CB 0.148 32.612 32.500 -0.059 0.000 0.807 104 K HN 0.145 nan 8.250 nan 0.000 0.497 105 N N 0.218 118.893 118.700 -0.041 0.000 2.240 105 N HA 0.080 4.820 4.740 -0.001 0.000 0.240 105 N C -1.633 173.877 175.510 0.001 0.000 1.277 105 N CA -0.247 52.789 53.050 -0.022 0.000 0.873 105 N CB 1.195 39.659 38.487 -0.039 0.000 1.222 105 N HN 0.077 nan 8.380 nan 0.000 0.507 106 D N 0.198 120.617 120.400 0.031 0.000 2.323 106 D HA 0.084 4.723 4.640 -0.001 0.000 0.242 106 D C 0.755 177.133 176.300 0.129 0.000 1.347 106 D CA -0.301 53.744 54.000 0.075 0.000 0.988 106 D CB 1.178 42.028 40.800 0.083 0.000 1.314 106 D HN -0.140 nan 8.370 nan 0.000 0.564 107 Q N 1.956 121.811 119.800 0.092 0.000 2.112 107 Q HA -0.217 4.123 4.340 -0.001 0.000 0.206 107 Q C 1.484 177.542 176.000 0.097 0.000 0.987 107 Q CA 1.879 57.735 55.803 0.088 0.000 0.858 107 Q CB 0.119 28.894 28.738 0.062 0.000 0.905 107 Q HN 0.477 nan 8.270 nan 0.000 0.420 108 Q N -0.984 118.876 119.800 0.100 0.000 2.152 108 Q HA -0.180 4.160 4.340 -0.001 0.000 0.206 108 Q C 1.872 177.901 176.000 0.048 0.000 0.985 108 Q CA 1.582 57.438 55.803 0.088 0.000 0.863 108 Q CB -0.331 28.466 28.738 0.100 0.000 0.904 108 Q HN 0.496 nan 8.270 nan 0.000 0.422 109 F N 0.628 120.569 119.950 -0.015 0.000 2.074 109 F HA -0.075 4.452 4.527 -0.001 0.000 0.290 109 F C 2.601 178.395 175.800 -0.010 0.000 1.118 109 F CA 1.190 59.189 58.000 -0.001 0.000 1.199 109 F CB -0.215 38.827 39.000 0.069 0.000 1.012 109 F HN -0.105 nan 8.300 nan 0.000 0.472 110 R N 0.386 121.071 120.500 0.309 0.000 2.228 110 R HA -0.228 4.111 4.340 -0.001 0.000 0.259 110 R C 2.108 178.421 176.300 0.020 0.000 1.183 110 R CA 1.877 58.090 56.100 0.187 0.000 1.002 110 R CB -0.507 29.891 30.300 0.164 0.000 0.879 110 R HN 0.458 nan 8.270 nan 0.000 0.467 111 L N -0.800 120.401 121.223 -0.037 0.000 2.084 111 L HA -0.117 4.222 4.340 -0.001 0.000 0.202 111 L C 2.452 179.191 176.870 -0.217 0.000 1.074 111 L CA 1.063 55.868 54.840 -0.058 0.000 0.757 111 L CB -0.284 41.789 42.059 0.025 0.000 0.918 111 L HN 0.285 nan 8.230 nan 0.000 0.444 112 M N 0.134 119.405 119.600 -0.548 0.000 2.115 112 M HA -0.291 4.189 4.480 -0.001 0.000 0.258 112 M C 2.096 178.012 176.300 -0.641 0.000 1.071 112 M CA 2.426 57.091 55.300 -1.059 0.000 1.100 112 M CB -0.791 30.737 32.600 -1.787 0.000 1.292 112 M HN 0.295 nan 8.290 nan 0.000 0.415 113 E N 0.424 120.324 120.200 -0.501 0.000 2.393 113 E HA -0.149 4.201 4.350 -0.001 0.000 0.201 113 E C 1.381 178.019 176.600 0.062 0.000 1.025 113 E CA 1.258 57.601 56.400 -0.095 0.000 0.856 113 E CB -0.251 29.326 29.700 -0.205 0.000 0.771 113 E HN 0.536 nan 8.360 nan 0.000 0.526 114 A N 1.138 123.947 122.820 -0.017 0.000 2.303 114 A HA 0.005 4.325 4.320 -0.001 0.000 0.217 114 A C 0.782 178.368 177.584 0.003 0.000 1.205 114 A CA -0.021 52.038 52.037 0.037 0.000 0.875 114 A CB 0.176 19.192 19.000 0.028 0.000 0.910 114 A HN 0.200 nan 8.150 nan 0.000 0.501 115 D N 1.073 121.469 120.400 -0.006 0.000 2.402 115 D HA 0.056 4.695 4.640 -0.001 0.000 0.268 115 D C 1.067 177.400 176.300 0.055 0.000 1.294 115 D CA 0.149 54.192 54.000 0.072 0.000 0.945 115 D CB 0.222 41.130 40.800 0.179 0.000 1.112 115 D HN 0.338 nan 8.370 nan 0.000 0.517 116 L N 4.197 125.391 121.223 -0.049 0.000 2.081 116 L HA -0.271 4.069 4.340 -0.001 0.000 0.212 116 L C 2.283 179.142 176.870 -0.017 0.000 1.080 116 L CA 0.952 55.736 54.840 -0.093 0.000 0.754 116 L CB -0.478 41.462 42.059 -0.198 0.000 0.893 116 L HN 0.579 nan 8.230 nan 0.000 0.433 117 H N -0.454 118.663 119.070 0.078 0.000 2.255 117 H HA -0.266 4.289 4.556 -0.001 0.000 0.290 117 H C 2.069 177.459 175.328 0.104 0.000 1.087 117 H CA 2.155 58.254 56.048 0.085 0.000 1.213 117 H CB -0.782 29.071 29.762 0.152 0.000 1.349 117 H HN 0.353 nan 8.280 nan 0.000 0.487 118 N N 0.864 119.733 118.700 0.281 0.000 2.405 118 N HA -0.122 4.617 4.740 -0.001 0.000 0.189 118 N C -0.248 175.339 175.510 0.130 0.000 1.021 118 N CA 0.284 53.444 53.050 0.182 0.000 0.891 118 N CB -0.172 38.416 38.487 0.169 0.000 0.955 118 N HN 0.007 nan 8.380 nan 0.000 0.443 119 L N 0.057 121.366 121.223 0.143 0.000 2.357 119 L HA 0.429 4.768 4.340 -0.001 0.000 0.273 119 L C 0.374 177.365 176.870 0.202 0.000 1.080 119 L CA -0.089 54.864 54.840 0.189 0.000 0.803 119 L CB 1.557 43.714 42.059 0.164 0.000 1.174 119 L HN 0.207 nan 8.230 nan 0.000 0.443 120 T N -0.110 114.562 114.554 0.197 0.000 2.942 120 T HA 0.557 4.907 4.350 -0.001 0.000 0.327 120 T C -3.103 171.453 174.700 -0.240 0.000 1.360 120 T CA -1.597 60.476 62.100 -0.046 0.000 1.055 120 T CB 2.212 70.770 68.868 -0.515 0.000 1.261 120 T HN 0.326 nan 8.240 nan 0.000 0.485 121 P HA 0.602 nan 4.420 nan 0.000 0.279 121 P C -0.866 176.175 177.300 -0.432 0.000 1.239 121 P CA -0.185 62.349 63.100 -0.944 0.000 0.789 121 P CB 1.197 32.325 31.700 -0.955 0.000 0.933 122 A N 3.502 126.106 122.820 -0.361 0.000 2.564 122 A HA 0.551 4.870 4.320 -0.001 0.000 0.291 122 A C -0.429 177.073 177.584 -0.136 0.000 1.102 122 A CA -0.854 51.100 52.037 -0.139 0.000 0.660 122 A CB 0.730 19.744 19.000 0.023 0.000 1.283 122 A HN 0.417 nan 8.150 nan 0.000 0.430 123 I N 1.452 121.974 120.570 -0.081 0.000 2.618 123 I HA 0.178 4.347 4.170 -0.001 0.000 0.284 123 I C 1.600 177.662 176.117 -0.091 0.000 1.146 123 I CA 0.756 61.958 61.300 -0.163 0.000 1.425 123 I CB 0.102 37.949 38.000 -0.256 0.000 1.383 123 I HN 0.889 nan 8.210 nan 0.000 0.562 124 G N 4.530 113.268 108.800 -0.103 0.000 2.475 124 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 124 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 124 G C 1.345 176.259 174.900 0.024 0.000 1.125 124 G CA 0.801 45.884 45.100 -0.028 0.000 0.755 124 G HN 0.846 nan 8.290 nan 0.000 0.565 125 E N -0.516 119.704 120.200 0.034 0.000 2.190 125 E HA 0.038 4.388 4.350 -0.001 0.000 0.191 125 E C 2.407 179.079 176.600 0.121 0.000 0.978 125 E CA 0.219 56.703 56.400 0.140 0.000 0.839 125 E CB 0.090 29.965 29.700 0.292 0.000 0.787 125 E HN 0.208 nan 8.360 nan 0.000 0.473 126 V N 1.519 121.448 119.914 0.025 0.000 2.548 126 V HA -0.171 3.948 4.120 -0.001 0.000 0.249 126 V C 2.114 178.251 176.094 0.071 0.000 1.055 126 V CA 1.695 63.954 62.300 -0.068 0.000 1.065 126 V CB -0.634 31.133 31.823 -0.095 0.000 0.681 126 V HN 0.348 nan 8.190 nan 0.000 0.462 127 N N 1.635 120.396 118.700 0.101 0.000 2.022 127 N HA -0.101 4.638 4.740 -0.001 0.000 0.195 127 N C 1.810 177.378 175.510 0.097 0.000 1.063 127 N CA 1.836 54.962 53.050 0.127 0.000 0.851 127 N CB -0.785 37.766 38.487 0.106 0.000 1.050 127 N HN 0.320 nan 8.380 nan 0.000 0.425 128 G N -1.385 107.467 108.800 0.087 0.000 2.780 128 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.205 128 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.205 128 G C 0.345 175.307 174.900 0.104 0.000 1.158 128 G CA 0.645 45.788 45.100 0.070 0.000 0.812 128 G HN 0.386 nan 8.290 nan 0.000 0.521 129 D N -1.580 118.915 120.400 0.157 0.000 2.498 129 D HA 0.083 4.723 4.640 -0.001 0.000 0.223 129 D C 2.275 178.733 176.300 0.264 0.000 1.125 129 D CA -0.259 53.932 54.000 0.319 0.000 0.835 129 D CB 0.222 41.284 40.800 0.436 0.000 1.086 129 D HN 0.113 nan 8.370 nan 0.000 0.510 130 R N 1.234 121.788 120.500 0.090 0.000 2.112 130 R HA -0.038 4.302 4.340 -0.001 0.000 0.216 130 R C 1.217 177.309 176.300 -0.347 0.000 1.080 130 R CA 1.713 57.815 56.100 0.003 0.000 0.996 130 R CB -0.000 30.347 30.300 0.078 0.000 0.902 130 R HN 0.136 nan 8.270 nan 0.000 0.449 131 S N 0.596 116.136 115.700 -0.268 0.000 4.158 131 S HA -0.343 4.126 4.470 -0.001 0.000 0.535 131 S C 0.528 174.872 174.600 -0.427 0.000 1.843 131 S CA 1.866 59.825 58.200 -0.402 0.000 4.225 131 S CB -1.722 61.068 63.200 -0.682 0.000 0.460 131 S HN 0.649 nan 8.310 nan 0.000 0.454 132 N N 0.611 118.892 118.700 -0.699 0.000 2.002 132 N HA 0.299 5.039 4.740 -0.001 0.000 0.222 132 N C -0.490 174.803 175.510 -0.363 0.000 1.396 132 N CA -0.154 52.617 53.050 -0.464 0.000 0.725 132 N CB -0.797 37.354 38.487 -0.559 0.000 1.183 132 N HN 0.515 nan 8.380 nan 0.000 0.540 133 F N 2.043 121.869 119.950 -0.207 0.000 2.485 133 F HA 0.325 4.852 4.527 -0.001 0.000 0.327 133 F C 1.343 176.989 175.800 -0.257 0.000 1.203 133 F CA -0.549 57.325 58.000 -0.211 0.000 1.295 133 F CB 0.039 38.931 39.000 -0.180 0.000 1.191 133 F HN -0.101 nan 8.300 nan 0.000 0.588 134 N N -0.599 118.103 118.700 0.003 0.000 2.413 134 N HA 0.412 5.152 4.740 -0.001 0.000 0.266 134 N C -1.395 173.973 175.510 -0.237 0.000 1.238 134 N CA -0.673 52.303 53.050 -0.123 0.000 0.972 134 N CB 0.549 39.025 38.487 -0.019 0.000 1.210 134 N HN 0.257 nan 8.380 nan 0.000 0.547 135 F N 0.195 120.120 119.950 -0.042 0.000 2.410 135 F HA 0.357 4.883 4.527 -0.001 0.000 0.349 135 F C 0.825 176.570 175.800 -0.091 0.000 1.117 135 F CA -0.346 57.636 58.000 -0.030 0.000 1.104 135 F CB 1.417 40.360 39.000 -0.096 0.000 1.122 135 F HN 0.238 nan 8.300 nan 0.000 0.483 136 S N 1.849 117.725 115.700 0.292 0.000 2.648 136 S HA 0.471 4.941 4.470 -0.001 0.000 0.305 136 S C -1.093 173.712 174.600 0.341 0.000 1.094 136 S CA -0.650 57.739 58.200 0.314 0.000 0.983 136 S CB 1.443 64.933 63.200 0.482 0.000 1.101 136 S HN 0.548 nan 8.310 nan 0.000 0.514 137 Q N 1.994 122.002 119.800 0.348 0.000 2.327 137 Q HA 0.495 4.834 4.340 -0.001 0.000 0.270 137 Q C -1.539 174.677 176.000 0.360 0.000 1.022 137 Q CA -0.321 55.647 55.803 0.275 0.000 0.773 137 Q CB 1.584 30.507 28.738 0.308 0.000 1.251 137 Q HN 0.759 nan 8.270 nan 0.000 0.457 138 W N 2.998 124.357 121.300 0.099 0.000 2.982 138 W HA 0.515 5.175 4.660 -0.001 0.000 0.344 138 W C -1.796 174.753 176.519 0.050 0.000 1.215 138 W CA -0.809 56.571 57.345 0.057 0.000 1.182 138 W CB 0.339 29.816 29.460 0.028 0.000 1.437 138 W HN 0.467 nan 8.180 nan 0.000 0.570 139 N N 1.736 120.521 118.700 0.142 0.000 2.225 139 N HA 0.714 5.454 4.740 -0.001 0.000 0.298 139 N C -0.188 175.427 175.510 0.175 0.000 1.076 139 N CA 0.028 53.082 53.050 0.007 0.000 0.792 139 N CB 1.803 40.292 38.487 0.003 0.000 1.498 139 N HN 1.858 nan 8.380 nan 0.000 0.474 140 G N -0.659 108.203 108.800 0.104 0.000 2.384 140 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.668 140 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.668 140 G C -1.663 173.349 174.900 0.187 0.000 1.280 140 G CA -0.525 44.656 45.100 0.135 0.000 0.992 140 G HN 0.600 nan 8.290 nan 0.000 0.512 141 V N 1.307 121.303 119.914 0.136 0.000 2.338 141 V HA 0.488 4.607 4.120 -0.001 0.000 0.255 141 V C 0.069 176.249 176.094 0.142 0.000 1.082 141 V CA 0.931 63.307 62.300 0.127 0.000 0.951 141 V CB 1.066 32.922 31.823 0.056 0.000 1.102 141 V HN 0.741 nan 8.190 nan 0.000 0.489 142 D N 3.898 124.450 120.400 0.254 0.000 2.772 142 D HA 0.543 5.182 4.640 -0.001 0.000 0.326 142 D C 0.004 176.316 176.300 0.020 0.000 1.207 142 D CA 0.455 54.491 54.000 0.059 0.000 0.777 142 D CB 0.496 41.194 40.800 -0.169 0.000 1.169 142 D HN 0.784 nan 8.370 nan 0.000 0.506 143 G N -0.012 108.800 108.800 0.021 0.000 2.306 143 G HA2 0.152 4.112 3.960 -0.001 0.000 0.340 143 G HA3 0.152 4.112 3.960 -0.001 0.000 0.340 143 G C -1.033 173.852 174.900 -0.024 0.000 1.630 143 G CA -0.606 44.476 45.100 -0.029 0.000 0.937 143 G HN 0.272 nan 8.290 nan 0.000 0.693 144 V N 0.991 120.852 119.914 -0.088 0.000 2.814 144 V HA 0.526 4.645 4.120 -0.001 0.000 0.307 144 V C 0.953 176.932 176.094 -0.191 0.000 1.089 144 V CA 1.507 63.732 62.300 -0.126 0.000 1.212 144 V CB 1.329 33.100 31.823 -0.087 0.000 0.912 144 V HN 1.574 nan 8.190 nan 0.000 0.497 145 S N 4.340 119.871 115.700 -0.281 0.000 2.811 145 S HA 0.782 5.252 4.470 -0.001 0.000 0.311 145 S C -1.744 172.518 174.600 -0.563 0.000 1.152 145 S CA -0.537 57.504 58.200 -0.265 0.000 0.864 145 S CB 1.549 64.709 63.200 -0.067 0.000 1.226 145 S HN 0.576 nan 8.310 nan 0.000 0.541 146 Y N 1.100 121.340 120.300 -0.099 0.000 2.322 146 Y HA 0.563 5.113 4.550 -0.000 0.000 0.324 146 Y C 0.999 176.800 175.900 -0.165 0.000 1.027 146 Y CA -0.147 57.827 58.100 -0.210 0.000 1.179 146 Y CB 1.160 39.438 38.460 -0.304 0.000 1.136 146 Y HN 1.103 nan 8.280 nan 0.000 0.449 147 G N 2.639 111.408 108.800 -0.051 0.000 2.627 147 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.312 147 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.312 147 G C 1.358 176.265 174.900 0.012 0.000 1.299 147 G CA 0.883 45.974 45.100 -0.015 0.000 0.989 147 G HN 0.750 nan 8.290 nan 0.000 0.547 148 R N 0.024 120.540 120.500 0.028 0.000 2.057 148 R HA -0.013 4.327 4.340 -0.001 0.000 0.229 148 R C 2.083 178.399 176.300 0.027 0.000 1.136 148 R CA 1.230 57.342 56.100 0.021 0.000 0.952 148 R CB -0.996 29.316 30.300 0.021 0.000 0.848 148 R HN 0.992 nan 8.270 nan 0.000 0.430 149 c N 4.016 122.646 118.600 0.050 0.000 2.292 149 c HA -0.032 4.537 4.570 -0.001 0.000 0.414 149 c C 0.320 174.437 174.090 0.046 0.000 1.467 149 c CA 0.046 56.407 56.329 0.053 0.000 1.409 149 c CB -1.653 40.914 42.510 0.096 0.000 2.539 149 c HN 0.461 nan 8.230 nan 0.000 0.626 150 E N 4.170 124.375 120.200 0.008 0.000 2.975 150 E HA -0.031 4.319 4.350 -0.001 0.000 0.301 150 E C 0.346 176.934 176.600 -0.020 0.000 1.554 150 E CA -0.034 56.360 56.400 -0.009 0.000 1.716 150 E CB -0.035 29.641 29.700 -0.040 0.000 1.365 150 E HN 0.817 nan 8.360 nan 0.000 0.469 151 M N 1.257 120.875 119.600 0.030 0.000 2.216 151 M HA 0.097 4.577 4.480 -0.001 0.000 0.356 151 M C -0.679 175.682 176.300 0.102 0.000 1.205 151 M CA 0.248 55.562 55.300 0.023 0.000 1.122 151 M CB 0.884 33.484 32.600 0.001 0.000 1.571 151 M HN -0.093 nan 8.290 nan 0.000 0.464 152 Q N 3.812 123.661 119.800 0.081 0.000 2.340 152 Q HA 0.678 5.018 4.340 -0.001 0.000 0.268 152 Q C -1.642 174.469 176.000 0.185 0.000 1.031 152 Q CA -0.991 54.900 55.803 0.146 0.000 0.804 152 Q CB 2.395 31.248 28.738 0.192 0.000 1.286 152 Q HN 0.725 nan 8.270 nan 0.000 0.448 153 V N 0.511 120.468 119.914 0.071 0.000 2.409 153 V HA 0.509 4.629 4.120 -0.001 0.000 0.290 153 V C -0.652 175.172 176.094 -0.450 0.000 1.017 153 V CA -0.950 61.271 62.300 -0.132 0.000 0.841 153 V CB 1.501 33.234 31.823 -0.149 0.000 1.003 153 V HN 0.662 nan 8.190 nan 0.000 0.426 154 N N 3.222 121.647 118.700 -0.460 0.000 2.476 154 N HA 0.483 5.223 4.740 -0.001 0.000 0.257 154 N C 0.229 175.339 175.510 -0.666 0.000 0.970 154 N CA -0.520 52.218 53.050 -0.520 0.000 0.938 154 N CB 1.393 39.629 38.487 -0.418 0.000 1.144 154 N HN 0.595 nan 8.380 nan 0.000 0.500 155 F N 2.532 122.333 119.950 -0.249 0.000 2.098 155 F HA 0.024 4.550 4.527 -0.001 0.000 0.294 155 F C 2.165 177.776 175.800 -0.315 0.000 1.107 155 F CA 0.829 58.649 58.000 -0.300 0.000 1.234 155 F CB 0.094 39.061 39.000 -0.054 0.000 1.002 155 F HN 0.356 nan 8.300 nan 0.000 0.472 156 K N -0.146 120.240 120.400 -0.024 0.000 2.074 156 K HA -0.251 4.069 4.320 -0.001 0.000 0.209 156 K C 1.728 178.225 176.600 -0.171 0.000 1.048 156 K CA 1.642 57.882 56.287 -0.078 0.000 0.926 156 K CB -0.254 32.209 32.500 -0.062 0.000 0.713 156 K HN 0.079 nan 8.250 nan 0.000 0.444 157 Q N 0.833 120.476 119.800 -0.261 0.000 2.222 157 Q HA 0.096 4.436 4.340 -0.001 0.000 0.206 157 Q C -1.049 174.715 176.000 -0.393 0.000 0.877 157 Q CA 0.047 55.677 55.803 -0.287 0.000 0.958 157 Q CB 0.022 28.581 28.738 -0.298 0.000 1.075 157 Q HN 0.059 nan 8.270 nan 0.000 0.483 158 R N 1.270 121.413 120.500 -0.595 0.000 2.800 158 R HA -0.244 4.096 4.340 -0.001 0.000 0.246 158 R C -0.990 174.847 176.300 -0.772 0.000 0.855 158 R CA 1.311 56.752 56.100 -1.097 0.000 0.631 158 R CB -1.935 28.060 30.300 -0.509 0.000 1.386 158 R HN 0.331 nan 8.270 nan 0.000 0.519 159 K N -1.809 118.156 120.400 -0.725 0.000 2.570 159 K HA 0.538 4.857 4.320 -0.001 0.000 0.256 159 K C -1.371 175.188 176.600 -0.068 0.000 0.939 159 K CA -1.114 55.023 56.287 -0.250 0.000 0.833 159 K CB 2.073 34.461 32.500 -0.186 0.000 1.318 159 K HN 0.005 nan 8.250 nan 0.000 0.433 160 V N 4.178 124.167 119.914 0.126 0.000 2.487 160 V HA 0.569 4.689 4.120 -0.001 0.000 0.298 160 V C -1.083 175.231 176.094 0.367 0.000 1.028 160 V CA -0.824 61.618 62.300 0.238 0.000 0.860 160 V CB 1.618 33.533 31.823 0.155 0.000 0.991 160 V HN 0.973 nan 8.190 nan 0.000 0.427 161 M N 11.101 130.884 119.600 0.304 0.000 2.080 161 M HA 0.623 5.103 4.480 -0.001 0.000 0.350 161 M C -2.651 173.674 176.300 0.041 0.000 1.173 161 M CA -1.637 53.681 55.300 0.030 0.000 1.052 161 M CB 1.842 33.987 32.600 -0.758 0.000 1.577 161 M HN 0.542 nan 8.290 nan 0.000 0.455 162 P HA 0.515 nan 4.420 nan 0.000 0.282 162 P C -2.915 174.284 177.300 -0.169 0.000 1.259 162 P CA -1.593 61.473 63.100 -0.056 0.000 0.826 162 P CB 0.302 31.968 31.700 -0.057 0.000 1.064 163 P HA 0.060 nan 4.420 nan 0.000 0.271 163 P C 0.205 177.337 177.300 -0.280 0.000 1.233 163 P CA 0.360 63.355 63.100 -0.174 0.000 0.789 163 P CB 0.009 31.648 31.700 -0.102 0.000 0.951 164 D N -0.249 119.994 120.400 -0.263 0.000 2.269 164 D HA -0.127 4.513 4.640 -0.001 0.000 0.208 164 D C 1.923 178.036 176.300 -0.312 0.000 0.963 164 D CA 0.734 54.525 54.000 -0.349 0.000 0.864 164 D CB -0.164 40.556 40.800 -0.134 0.000 0.936 164 D HN 0.413 nan 8.370 nan 0.000 0.505 165 R N 0.796 121.176 120.500 -0.200 0.000 2.115 165 R HA 0.019 4.359 4.340 -0.001 0.000 0.230 165 R C 1.892 178.039 176.300 -0.255 0.000 1.111 165 R CA 1.371 57.381 56.100 -0.150 0.000 0.976 165 R CB -0.327 29.919 30.300 -0.090 0.000 0.870 165 R HN 0.149 nan 8.270 nan 0.000 0.445 166 A N 2.038 124.627 122.820 -0.386 0.000 1.855 166 A HA -0.010 4.310 4.320 -0.001 0.000 0.213 166 A C 2.174 179.530 177.584 -0.381 0.000 1.195 166 A CA 0.765 52.451 52.037 -0.585 0.000 0.610 166 A CB -0.379 18.298 19.000 -0.539 0.000 0.837 166 A HN 0.320 nan 8.150 nan 0.000 0.444 167 R N -0.488 119.693 120.500 -0.532 0.000 2.257 167 R HA -0.243 4.096 4.340 -0.001 0.000 0.265 167 R C 2.010 178.086 176.300 -0.373 0.000 1.191 167 R CA 1.379 57.038 56.100 -0.736 0.000 1.010 167 R CB -0.697 28.447 30.300 -1.927 0.000 0.883 167 R HN 0.570 nan 8.270 nan 0.000 0.473 168 G N -0.565 108.055 108.800 -0.299 0.000 2.439 168 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.212 168 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.212 168 G C 1.265 176.242 174.900 0.128 0.000 1.199 168 G CA 0.514 45.609 45.100 -0.009 0.000 0.807 168 G HN 0.333 nan 8.290 nan 0.000 0.537 169 S N 0.016 115.811 115.700 0.159 0.000 2.419 169 S HA -0.059 4.411 4.470 -0.001 0.000 0.235 169 S C 2.288 177.122 174.600 0.390 0.000 1.019 169 S CA 0.933 59.318 58.200 0.308 0.000 0.982 169 S CB -0.303 63.209 63.200 0.521 0.000 0.789 169 S HN 0.334 nan 8.310 nan 0.000 0.490 170 I N 1.384 122.187 120.570 0.388 0.000 2.087 170 I HA -0.117 4.052 4.170 -0.001 0.000 0.231 170 I C 2.873 179.198 176.117 0.346 0.000 1.058 170 I CA 1.141 62.679 61.300 0.398 0.000 1.328 170 I CB -1.047 37.062 38.000 0.182 0.000 1.079 170 I HN 0.389 nan 8.210 nan 0.000 0.397 171 A N 0.626 123.614 122.820 0.281 0.000 2.104 171 A HA -0.256 4.064 4.320 -0.001 0.000 0.223 171 A C 2.313 179.986 177.584 0.147 0.000 1.164 171 A CA 1.751 53.903 52.037 0.191 0.000 0.659 171 A CB -0.755 18.386 19.000 0.235 0.000 0.808 171 A HN 0.416 nan 8.150 nan 0.000 0.465 172 R N -1.529 119.080 120.500 0.183 0.000 2.075 172 R HA -0.046 4.293 4.340 -0.001 0.000 0.226 172 R C 2.257 178.640 176.300 0.139 0.000 1.114 172 R CA 1.666 57.846 56.100 0.134 0.000 0.972 172 R CB -0.521 29.882 30.300 0.172 0.000 0.869 172 R HN 0.542 nan 8.270 nan 0.000 0.437 173 T N 0.139 114.829 114.554 0.225 0.000 2.701 173 T HA -0.134 4.216 4.350 -0.001 0.000 0.263 173 T C 1.497 176.334 174.700 0.227 0.000 1.040 173 T CA 1.223 63.471 62.100 0.246 0.000 1.147 173 T CB -0.387 68.625 68.868 0.240 0.000 0.865 173 T HN 0.202 nan 8.240 nan 0.000 0.426 174 Y N 0.706 121.082 120.300 0.127 0.000 2.256 174 Y HA -0.030 4.519 4.550 -0.001 0.000 0.288 174 Y C 2.048 177.897 175.900 -0.085 0.000 1.155 174 Y CA 0.625 58.774 58.100 0.083 0.000 1.203 174 Y CB -0.327 38.199 38.460 0.110 0.000 0.980 174 Y HN 0.093 nan 8.280 nan 0.000 0.530 175 L N -1.620 119.549 121.223 -0.090 0.000 2.376 175 L HA -0.179 4.161 4.340 -0.001 0.000 0.219 175 L C 1.911 178.429 176.870 -0.586 0.000 1.133 175 L CA 1.299 55.812 54.840 -0.545 0.000 0.816 175 L CB -0.710 40.673 42.059 -1.127 0.000 0.933 175 L HN 0.324 nan 8.230 nan 0.000 0.449 176 Y N -1.758 118.351 120.300 -0.319 0.000 2.266 176 Y HA -0.070 4.479 4.550 -0.001 0.000 0.294 176 Y C 2.324 178.205 175.900 -0.031 0.000 1.127 176 Y CA 1.079 59.164 58.100 -0.026 0.000 1.140 176 Y CB -0.112 38.382 38.460 0.056 0.000 1.071 176 Y HN -0.023 nan 8.280 nan 0.000 0.525 177 M N 0.078 119.529 119.600 -0.249 0.000 2.144 177 M HA -0.212 4.268 4.480 -0.001 0.000 0.260 177 M C 2.504 178.591 176.300 -0.356 0.000 1.067 177 M CA 1.899 57.056 55.300 -0.238 0.000 1.095 177 M CB -1.480 31.121 32.600 0.001 0.000 1.365 177 M HN 0.453 nan 8.290 nan 0.000 0.406 178 S N -0.257 115.161 115.700 -0.470 0.000 2.383 178 S HA -0.160 4.310 4.470 -0.001 0.000 0.227 178 S C 1.882 176.138 174.600 -0.573 0.000 1.026 178 S CA 1.411 59.114 58.200 -0.827 0.000 0.981 178 S CB -0.080 62.874 63.200 -0.409 0.000 0.818 178 S HN 0.588 nan 8.310 nan 0.000 0.472 179 Q N 0.554 120.175 119.800 -0.297 0.000 2.165 179 Q HA -0.046 4.293 4.340 -0.001 0.000 0.197 179 Q C 1.995 177.873 176.000 -0.202 0.000 0.952 179 Q CA 1.768 57.486 55.803 -0.142 0.000 0.848 179 Q CB -0.544 28.255 28.738 0.101 0.000 0.931 179 Q HN 0.547 nan 8.270 nan 0.000 0.470 180 E N 0.155 120.136 120.200 -0.365 0.000 2.110 180 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 180 E C 0.676 176.851 176.600 -0.709 0.000 0.988 180 E CA 1.452 57.499 56.400 -0.588 0.000 0.804 180 E CB -0.335 28.729 29.700 -1.061 0.000 0.745 180 E HN 0.563 nan 8.360 nan 0.000 0.458 181 Y N -0.860 119.333 120.300 -0.178 0.000 2.507 181 Y HA 0.372 4.922 4.550 -0.001 0.000 0.254 181 Y C 1.023 176.961 175.900 0.063 0.000 1.171 181 Y CA -0.083 58.008 58.100 -0.015 0.000 1.238 181 Y CB 0.767 39.286 38.460 0.098 0.000 1.148 181 Y HN 0.101 nan 8.280 nan 0.000 0.525 182 G N 2.044 110.830 108.800 -0.022 0.000 2.334 182 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.279 182 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.279 182 G C -0.523 174.438 174.900 0.101 0.000 0.918 182 G CA 0.546 45.634 45.100 -0.020 0.000 1.314 182 G HN 0.459 nan 8.290 nan 0.000 0.463 183 F N -1.722 118.260 119.950 0.054 0.000 2.569 183 F HA 0.718 5.245 4.527 -0.001 0.000 0.312 183 F C 0.083 175.923 175.800 0.068 0.000 1.109 183 F CA -1.978 56.058 58.000 0.060 0.000 0.919 183 F CB 1.042 40.092 39.000 0.083 0.000 1.211 183 F HN 0.295 nan 8.300 nan 0.000 0.446 184 Q N 2.527 122.471 119.800 0.240 0.000 2.379 184 Q HA 0.266 4.606 4.340 -0.001 0.000 0.320 184 Q C -1.064 175.069 176.000 0.223 0.000 1.153 184 Q CA 0.552 56.454 55.803 0.166 0.000 0.993 184 Q CB 0.627 29.448 28.738 0.138 0.000 1.265 184 Q HN 0.759 nan 8.270 nan 0.000 0.423 185 L N 0.713 122.021 121.223 0.141 0.000 2.445 185 L HA 0.312 4.651 4.340 -0.001 0.000 0.262 185 L C -0.220 176.717 176.870 0.110 0.000 0.974 185 L CA -0.803 54.132 54.840 0.158 0.000 0.822 185 L CB 2.318 44.449 42.059 0.119 0.000 1.339 185 L HN 0.796 nan 8.230 nan 0.000 0.409 186 S N 1.378 117.144 115.700 0.111 0.000 2.573 186 S HA 0.115 4.585 4.470 -0.001 0.000 0.277 186 S C 0.864 175.492 174.600 0.046 0.000 1.346 186 S CA -0.264 57.981 58.200 0.076 0.000 1.034 186 S CB 1.004 64.246 63.200 0.070 0.000 0.879 186 S HN 0.700 nan 8.310 nan 0.000 0.528 187 K N 1.271 121.693 120.400 0.037 0.000 2.009 187 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 187 K C 2.524 179.132 176.600 0.013 0.000 1.049 187 K CA 1.862 58.164 56.287 0.026 0.000 0.929 187 K CB -0.315 32.200 32.500 0.025 0.000 0.714 187 K HN 0.748 nan 8.250 nan 0.000 0.440 188 Q N 1.027 120.833 119.800 0.009 0.000 2.079 188 Q HA -0.220 4.120 4.340 -0.001 0.000 0.200 188 Q C 2.149 178.125 176.000 -0.041 0.000 0.974 188 Q CA 1.337 57.136 55.803 -0.007 0.000 0.840 188 Q CB -0.515 28.221 28.738 -0.002 0.000 0.898 188 Q HN 0.252 nan 8.270 nan 0.000 0.430 189 Q N 1.752 121.532 119.800 -0.034 0.000 2.077 189 Q HA -0.223 4.117 4.340 -0.001 0.000 0.206 189 Q C 2.178 178.122 176.000 -0.093 0.000 0.989 189 Q CA 2.693 58.451 55.803 -0.073 0.000 0.853 189 Q CB -0.227 28.510 28.738 -0.001 0.000 0.907 189 Q HN 0.709 nan 8.270 nan 0.000 0.418 190 Q N -1.261 118.519 119.800 -0.033 0.000 2.083 190 Q HA -0.166 4.174 4.340 -0.001 0.000 0.198 190 Q C 2.060 178.040 176.000 -0.033 0.000 0.969 190 Q CA 1.092 56.878 55.803 -0.028 0.000 0.838 190 Q CB -0.458 28.282 28.738 0.003 0.000 0.900 190 Q HN 0.304 nan 8.270 nan 0.000 0.436 191 Q N 0.950 120.736 119.800 -0.022 0.000 2.096 191 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 191 Q C 2.138 178.122 176.000 -0.026 0.000 0.982 191 Q CA 1.321 57.122 55.803 -0.004 0.000 0.850 191 Q CB -0.186 28.556 28.738 0.007 0.000 0.901 191 Q HN 0.478 nan 8.270 nan 0.000 0.422 192 L N -0.047 121.113 121.223 -0.105 0.000 2.017 192 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 192 L C 2.386 179.051 176.870 -0.341 0.000 1.073 192 L CA 1.263 55.957 54.840 -0.243 0.000 0.745 192 L CB -0.250 41.567 42.059 -0.403 0.000 0.894 192 L HN 0.201 nan 8.230 nan 0.000 0.432 193 M N -1.228 118.197 119.600 -0.291 0.000 2.132 193 M HA -0.179 4.301 4.480 -0.001 0.000 0.263 193 M C 2.260 178.582 176.300 0.037 0.000 1.065 193 M CA 1.412 56.616 55.300 -0.161 0.000 1.122 193 M CB -1.249 31.271 32.600 -0.134 0.000 1.365 193 M HN 0.348 nan 8.290 nan 0.000 0.411 194 Q N 0.017 119.832 119.800 0.026 0.000 2.062 194 Q HA -0.181 4.159 4.340 -0.001 0.000 0.209 194 Q C 2.187 178.278 176.000 0.153 0.000 0.996 194 Q CA 2.286 58.139 55.803 0.083 0.000 0.859 194 Q CB -0.565 28.213 28.738 0.067 0.000 0.920 194 Q HN 0.587 nan 8.270 nan 0.000 0.415 195 A N -0.066 122.862 122.820 0.179 0.000 1.873 195 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 195 A C 1.641 179.473 177.584 0.413 0.000 1.186 195 A CA 1.169 53.360 52.037 0.257 0.000 0.616 195 A CB -1.112 18.047 19.000 0.265 0.000 0.823 195 A HN 0.440 nan 8.150 nan 0.000 0.442 196 W N 0.549 121.940 121.300 0.152 0.000 2.436 196 W HA -0.149 4.511 4.660 -0.001 0.000 0.261 196 W C 1.993 178.651 176.519 0.231 0.000 1.222 196 W CA 1.234 58.705 57.345 0.209 0.000 1.191 196 W CB -0.698 28.762 29.460 -0.001 0.000 1.132 196 W HN 0.576 nan 8.180 nan 0.000 0.596 197 N N -0.030 118.888 118.700 0.363 0.000 2.278 197 N HA -0.086 4.653 4.740 -0.001 0.000 0.181 197 N C 1.679 177.322 175.510 0.221 0.000 1.023 197 N CA 1.605 54.814 53.050 0.265 0.000 0.862 197 N CB -0.289 38.331 38.487 0.221 0.000 1.003 197 N HN 0.061 nan 8.380 nan 0.000 0.431 198 K N 0.099 120.614 120.400 0.191 0.000 1.964 198 K HA 0.056 4.375 4.320 -0.001 0.000 0.218 198 K C 1.466 178.109 176.600 0.072 0.000 1.043 198 K CA 1.695 58.053 56.287 0.119 0.000 0.966 198 K CB -0.490 32.069 32.500 0.099 0.000 0.739 198 K HN 0.022 nan 8.250 nan 0.000 0.443 199 S N -0.316 115.406 115.700 0.036 0.000 2.547 199 S HA -0.141 4.329 4.470 -0.001 0.000 0.255 199 S C -0.541 173.767 174.600 -0.485 0.000 0.977 199 S CA 0.922 59.005 58.200 -0.194 0.000 0.960 199 S CB -0.439 62.633 63.200 -0.212 0.000 0.746 199 S HN 0.346 nan 8.310 nan 0.000 0.532 200 Y N 0.412 120.711 120.300 -0.002 0.000 2.517 200 Y HA 0.286 4.835 4.550 -0.001 0.000 0.346 200 Y C -2.559 173.353 175.900 0.020 0.000 1.113 200 Y CA -2.429 55.656 58.100 -0.025 0.000 1.295 200 Y CB 0.905 39.318 38.460 -0.078 0.000 1.094 200 Y HN 0.007 nan 8.280 nan 0.000 0.608 201 P HA 0.074 nan 4.420 nan 0.000 0.271 201 P C 0.282 177.645 177.300 0.105 0.000 1.244 201 P CA -0.076 63.081 63.100 0.095 0.000 0.793 201 P CB 1.403 33.133 31.700 0.050 0.000 0.984 202 V N -1.458 118.509 119.914 0.089 0.000 3.178 202 V HA 0.119 4.239 4.120 -0.001 0.000 0.306 202 V C 0.377 176.521 176.094 0.084 0.000 1.107 202 V CA 0.239 62.589 62.300 0.085 0.000 1.195 202 V CB -0.713 31.147 31.823 0.062 0.000 0.993 202 V HN 0.767 nan 8.190 nan 0.000 0.493 203 D N 0.824 121.282 120.400 0.097 0.000 2.723 203 D HA 0.483 5.123 4.640 -0.001 0.000 0.247 203 D C 0.726 177.100 176.300 0.124 0.000 1.134 203 D CA -0.106 53.961 54.000 0.112 0.000 1.099 203 D CB 0.575 41.458 40.800 0.139 0.000 1.287 203 D HN 0.482 nan 8.370 nan 0.000 0.634 204 E N -0.049 120.249 120.200 0.163 0.000 1.999 204 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 204 E C 1.866 178.627 176.600 0.270 0.000 0.995 204 E CA 1.006 57.521 56.400 0.192 0.000 0.825 204 E CB -1.221 28.599 29.700 0.199 0.000 0.777 204 E HN 0.646 nan 8.360 nan 0.000 0.459 205 W N 1.934 123.310 121.300 0.127 0.000 2.392 205 W HA -0.178 4.481 4.660 -0.001 0.000 0.279 205 W C 1.648 178.188 176.519 0.036 0.000 1.225 205 W CA 1.618 59.024 57.345 0.101 0.000 1.233 205 W CB 0.075 29.636 29.460 0.167 0.000 1.122 205 W HN 0.217 nan 8.180 nan 0.000 0.561 206 E N -0.098 120.126 120.200 0.039 0.000 2.049 206 E HA -0.277 4.072 4.350 -0.001 0.000 0.198 206 E C 2.184 178.691 176.600 -0.155 0.000 1.007 206 E CA 2.372 58.707 56.400 -0.109 0.000 0.809 206 E CB -0.455 29.270 29.700 0.042 0.000 0.749 206 E HN 0.194 nan 8.360 nan 0.000 0.450 207 c N -0.103 118.467 118.600 -0.050 0.000 2.446 207 c HA -0.032 4.538 4.570 -0.001 0.000 0.279 207 c C 2.559 176.608 174.090 -0.068 0.000 1.366 207 c CA 0.949 57.253 56.329 -0.041 0.000 1.763 207 c CB -0.735 41.778 42.510 0.005 0.000 1.929 207 c HN 0.477 nan 8.230 nan 0.000 0.509 208 T N -0.332 114.179 114.554 -0.072 0.000 3.081 208 T HA -0.047 4.303 4.350 -0.001 0.000 0.255 208 T C 1.874 176.394 174.700 -0.301 0.000 1.113 208 T CA 0.511 62.581 62.100 -0.050 0.000 1.082 208 T CB -0.116 68.851 68.868 0.165 0.000 0.939 208 T HN 0.588 nan 8.240 nan 0.000 0.506 209 R N 0.964 121.022 120.500 -0.736 0.000 2.206 209 R HA 0.029 4.369 4.340 -0.001 0.000 0.198 209 R C 1.730 177.718 176.300 -0.521 0.000 0.986 209 R CA 0.471 55.879 56.100 -1.154 0.000 1.029 209 R CB -0.023 28.992 30.300 -2.142 0.000 0.966 209 R HN 0.084 nan 8.270 nan 0.000 0.487 210 D N 0.789 121.002 120.400 -0.312 0.000 2.309 210 D HA -0.143 4.497 4.640 -0.001 0.000 0.212 210 D C 0.406 176.639 176.300 -0.112 0.000 0.968 210 D CA 1.241 55.182 54.000 -0.099 0.000 0.882 210 D CB 0.157 40.953 40.800 -0.006 0.000 0.918 210 D HN 0.265 nan 8.370 nan 0.000 0.503 211 D N -1.342 118.982 120.400 -0.126 0.000 2.463 211 D HA 0.134 4.774 4.640 -0.001 0.000 0.237 211 D C 1.140 177.349 176.300 -0.151 0.000 1.013 211 D CA 0.072 53.999 54.000 -0.122 0.000 0.910 211 D CB 0.077 40.905 40.800 0.048 0.000 1.080 211 D HN 0.051 nan 8.370 nan 0.000 0.498 212 R N 0.524 120.937 120.500 -0.146 0.000 2.526 212 R HA 0.082 4.421 4.340 -0.001 0.000 0.223 212 R C 0.384 176.590 176.300 -0.156 0.000 1.250 212 R CA 0.263 56.298 56.100 -0.108 0.000 1.227 212 R CB 0.330 30.601 30.300 -0.049 0.000 1.109 212 R HN 0.183 nan 8.270 nan 0.000 0.499 213 I N -1.798 118.644 120.570 -0.213 0.000 4.420 213 I HA 0.121 4.291 4.170 -0.001 0.000 0.292 213 I C 1.595 177.540 176.117 -0.286 0.000 1.153 213 I CA 0.500 61.642 61.300 -0.263 0.000 1.315 213 I CB -0.691 37.100 38.000 -0.347 0.000 1.616 213 I HN -0.013 nan 8.210 nan 0.000 0.450 214 A N 1.088 123.690 122.820 -0.362 0.000 2.093 214 A HA -0.233 4.087 4.320 -0.001 0.000 0.222 214 A C 1.847 179.271 177.584 -0.267 0.000 1.162 214 A CA 2.199 53.942 52.037 -0.490 0.000 0.655 214 A CB -0.592 17.670 19.000 -1.229 0.000 0.805 214 A HN 0.531 nan 8.150 nan 0.000 0.461 215 K N -1.086 119.204 120.400 -0.184 0.000 2.374 215 K HA 0.386 4.706 4.320 -0.001 0.000 0.202 215 K C 0.918 177.461 176.600 -0.094 0.000 1.040 215 K CA 0.026 56.250 56.287 -0.105 0.000 1.085 215 K CB 0.571 33.030 32.500 -0.068 0.000 0.873 215 K HN 0.449 nan 8.250 nan 0.000 0.539 216 I N -0.270 120.227 120.570 -0.121 0.000 3.790 216 I HA 0.036 4.205 4.170 -0.001 0.000 0.305 216 I C 1.858 177.910 176.117 -0.109 0.000 1.253 216 I CA 0.774 62.009 61.300 -0.109 0.000 1.355 216 I CB 0.354 38.279 38.000 -0.125 0.000 1.137 216 I HN 0.179 nan 8.210 nan 0.000 0.435 217 Q N 0.743 120.465 119.800 -0.131 0.000 2.471 217 Q HA 0.202 4.542 4.340 -0.001 0.000 0.241 217 Q C 1.432 177.393 176.000 -0.065 0.000 0.886 217 Q CA 1.183 56.923 55.803 -0.106 0.000 0.953 217 Q CB 1.082 29.723 28.738 -0.161 0.000 1.108 217 Q HN 0.416 nan 8.270 nan 0.000 0.575 218 G N 0.993 109.745 108.800 -0.079 0.000 2.253 218 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.209 218 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.209 218 G C -0.327 174.560 174.900 -0.021 0.000 0.997 218 G CA 0.052 45.127 45.100 -0.042 0.000 0.640 218 G HN 0.498 nan 8.290 nan 0.000 0.496 219 N N 0.019 118.709 118.700 -0.018 0.000 2.284 219 N HA 0.572 5.311 4.740 -0.001 0.000 0.289 219 N C -0.948 174.577 175.510 0.025 0.000 1.179 219 N CA -0.568 52.504 53.050 0.037 0.000 0.774 219 N CB 1.168 39.707 38.487 0.086 0.000 1.548 219 N HN 0.215 nan 8.380 nan 0.000 0.473 220 H N -0.213 118.850 119.070 -0.011 0.000 2.500 220 H HA 0.321 4.877 4.556 -0.001 0.000 0.351 220 H C -0.245 174.883 175.328 -0.333 0.000 1.281 220 H CA -0.352 55.644 56.048 -0.086 0.000 1.368 220 H CB 0.853 30.552 29.762 -0.105 0.000 1.616 220 H HN 0.682 nan 8.280 nan 0.000 0.591 221 N N 1.426 119.887 118.700 -0.398 0.000 2.462 221 N HA 0.104 4.844 4.740 -0.001 0.000 0.242 221 N C -2.002 173.350 175.510 -0.264 0.000 1.010 221 N CA -1.754 50.884 53.050 -0.688 0.000 0.939 221 N CB 0.970 38.933 38.487 -0.874 0.000 1.127 221 N HN 0.290 nan 8.380 nan 0.000 0.509 222 P HA -0.218 nan 4.420 nan 0.000 0.219 222 P C 0.141 177.251 177.300 -0.317 0.000 1.161 222 P CA 1.547 64.467 63.100 -0.300 0.000 0.909 222 P CB 0.025 31.446 31.700 -0.466 0.000 0.793 223 F N -2.246 117.665 119.950 -0.065 0.000 2.772 223 F HA 0.031 4.558 4.527 -0.001 0.000 0.302 223 F C 1.277 177.052 175.800 -0.042 0.000 1.225 223 F CA 0.470 58.455 58.000 -0.023 0.000 1.429 223 F CB -0.633 38.385 39.000 0.030 0.000 1.104 223 F HN -0.202 nan 8.300 nan 0.000 0.550 224 V N -1.257 118.671 119.914 0.023 0.000 3.415 224 V HA 0.099 4.218 4.120 -0.001 0.000 0.315 224 V C 0.834 176.898 176.094 -0.050 0.000 1.516 224 V CA 0.089 62.381 62.300 -0.014 0.000 1.122 224 V CB 0.587 32.367 31.823 -0.071 0.000 0.988 224 V HN 0.340 nan 8.190 nan 0.000 0.474 225 Q N -0.456 119.292 119.800 -0.086 0.000 2.589 225 Q HA 0.153 4.492 4.340 -0.001 0.000 0.216 225 Q C 1.513 177.442 176.000 -0.118 0.000 0.774 225 Q CA 0.009 55.736 55.803 -0.126 0.000 0.909 225 Q CB 0.428 29.055 28.738 -0.186 0.000 1.283 225 Q HN 0.505 nan 8.270 nan 0.000 0.597 226 Q N -0.025 119.694 119.800 -0.136 0.000 2.591 226 Q HA -0.049 4.291 4.340 -0.001 0.000 0.219 226 Q C 0.998 176.956 176.000 -0.070 0.000 0.981 226 Q CA 0.907 56.637 55.803 -0.120 0.000 0.945 226 Q CB 0.218 28.855 28.738 -0.169 0.000 0.985 226 Q HN 0.138 nan 8.270 nan 0.000 0.542 227 S N -1.623 114.049 115.700 -0.047 0.000 2.619 227 S HA 0.016 4.486 4.470 -0.001 0.000 0.238 227 S C 1.151 175.744 174.600 -0.012 0.000 1.068 227 S CA -0.309 57.885 58.200 -0.010 0.000 0.926 227 S CB 0.402 63.617 63.200 0.026 0.000 0.864 227 S HN 0.484 nan 8.310 nan 0.000 0.493 228 c N 2.832 121.416 118.600 -0.028 0.000 2.524 228 c HA 0.684 5.253 4.570 -0.001 0.000 0.301 228 c C 0.896 174.965 174.090 -0.035 0.000 1.296 228 c CA 0.378 56.693 56.329 -0.024 0.000 1.683 228 c CB -1.709 40.784 42.510 -0.029 0.000 1.764 228 c HN 0.779 nan 8.230 nan 0.000 0.597 229 Q N 0.000 119.776 119.800 -0.041 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 229 Q CA 0.000 nan 55.803 nan 0.000 1.022 229 Q CB 0.000 nan 28.738 nan 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481