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 1ouo_1_A DATA FIRST_RESID 19 DATA SEQUENCE APPSSFSAAK QQAVKIYQDH PISFYcGcDI EWQGKKGIPN LETcGYQVRK DATA SEQUENCE QQTRASRIEW EHVVPAWQFG HHRQcWQKGG RKNcSKNDQQ FRLXEADLHN DATA SEQUENCE LTPAIGEVNG DRSNFNFSQW NGVDGVSYGR cEXQVNFKQR KVXPPDRARG DATA SEQUENCE SIARTYLYXS QEYGFQLSKQ QQQLXQAWNK SYPVDEWEcT RDDRIAKIQG DATA SEQUENCE NHNPFVQQSc 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 0.000 177.593 177.584 0.015 0.000 1.274 19 A CA 0.000 52.050 52.037 0.022 0.000 0.836 19 A CB 0.000 19.017 19.000 0.028 0.000 0.831 20 P HA 0.272 nan 4.420 nan 0.000 0.269 20 P C -2.419 174.883 177.300 0.003 0.000 1.211 20 P CA -0.227 62.887 63.100 0.023 0.000 0.781 20 P CB -0.625 31.111 31.700 0.061 0.000 0.877 21 P HA -0.092 nan 4.420 nan 0.000 0.267 21 P C 0.881 178.183 177.300 0.003 0.000 1.195 21 P CA 0.473 63.559 63.100 -0.023 0.000 0.773 21 P CB 0.156 31.828 31.700 -0.048 0.000 0.837 22 S N -0.072 115.629 115.700 0.002 0.000 2.442 22 S HA -0.038 4.429 4.470 -0.004 0.000 0.236 22 S C 0.748 175.371 174.600 0.038 0.000 1.007 22 S CA 0.951 59.161 58.200 0.018 0.000 0.965 22 S CB -0.649 62.557 63.200 0.011 0.000 0.773 22 S HN 0.637 nan 8.310 nan 0.000 0.504 23 S N -0.960 114.765 115.700 0.041 0.000 2.671 23 S HA 0.620 5.087 4.470 -0.004 0.000 0.277 23 S C 0.012 174.687 174.600 0.125 0.000 1.165 23 S CA -0.720 57.532 58.200 0.086 0.000 0.822 23 S CB 0.424 63.665 63.200 0.069 0.000 1.150 23 S HN 0.043 nan 8.310 nan 0.000 0.479 24 F N 1.859 121.824 119.950 0.024 0.000 2.206 24 F HA 0.103 4.617 4.527 -0.021 0.000 0.298 24 F C 2.602 178.397 175.800 -0.009 0.000 1.090 24 F CA 1.816 59.836 58.000 0.033 0.000 1.323 24 F CB -0.654 38.413 39.000 0.110 0.000 1.028 24 F HN 0.710 nan 8.300 nan 0.000 0.492 25 S N 0.115 115.745 115.700 -0.117 0.000 2.402 25 S HA -0.098 4.369 4.470 -0.004 0.000 0.229 25 S C 2.242 176.708 174.600 -0.224 0.000 1.021 25 S CA 1.147 59.210 58.200 -0.229 0.000 0.974 25 S CB -0.677 62.477 63.200 -0.077 0.000 0.800 25 S HN 0.452 nan 8.310 nan 0.000 0.484 26 A N 0.998 123.733 122.820 -0.142 0.000 1.970 26 A HA 0.456 4.773 4.320 -0.004 0.000 0.216 26 A C 2.446 179.914 177.584 -0.194 0.000 1.170 26 A CA 1.355 53.311 52.037 -0.135 0.000 0.645 26 A CB -1.224 17.732 19.000 -0.073 0.000 0.816 26 A HN 0.741 nan 8.150 nan 0.000 0.447 27 A N 0.519 123.220 122.820 -0.199 0.000 1.877 27 A HA -0.174 4.143 4.320 -0.004 0.000 0.216 27 A C 2.069 179.384 177.584 -0.448 0.000 1.186 27 A CA 1.891 53.787 52.037 -0.236 0.000 0.620 27 A CB -0.473 18.471 19.000 -0.094 0.000 0.822 27 A HN 0.526 nan 8.150 nan 0.000 0.443 28 K N -0.520 119.506 120.400 -0.624 0.000 2.103 28 K HA -0.218 4.099 4.320 -0.004 0.000 0.207 28 K C 2.354 178.532 176.600 -0.703 0.000 1.048 28 K CA 1.616 57.346 56.287 -0.927 0.000 0.930 28 K CB -0.190 31.817 32.500 -0.820 0.000 0.716 28 K HN 0.697 nan 8.250 nan 0.000 0.444 29 Q N 0.679 120.225 119.800 -0.423 0.000 2.050 29 Q HA -0.213 4.124 4.340 -0.004 0.000 0.202 29 Q C 2.103 177.923 176.000 -0.300 0.000 0.980 29 Q CA 1.326 56.955 55.803 -0.291 0.000 0.840 29 Q CB 0.174 28.795 28.738 -0.195 0.000 0.898 29 Q HN 0.254 nan 8.270 nan 0.000 0.424 30 Q N -0.185 119.436 119.800 -0.299 0.000 2.124 30 Q HA -0.123 4.214 4.340 -0.004 0.000 0.202 30 Q C 1.994 177.816 176.000 -0.297 0.000 0.977 30 Q CA 1.423 57.076 55.803 -0.250 0.000 0.850 30 Q CB -0.421 28.188 28.738 -0.214 0.000 0.901 30 Q HN 0.492 nan 8.270 nan 0.000 0.429 31 A N 0.399 122.922 122.820 -0.496 0.000 1.877 31 A HA -0.136 4.181 4.320 -0.004 0.000 0.216 31 A C 2.451 179.789 177.584 -0.410 0.000 1.186 31 A CA 1.611 53.275 52.037 -0.621 0.000 0.620 31 A CB -0.762 17.310 19.000 -1.547 0.000 0.822 31 A HN 0.210 nan 8.150 nan 0.000 0.443 32 V N 0.498 120.115 119.914 -0.494 0.000 2.392 32 V HA -0.299 3.818 4.120 -0.004 0.000 0.249 32 V C 2.568 178.448 176.094 -0.357 0.000 1.059 32 V CA 2.453 64.522 62.300 -0.385 0.000 1.051 32 V CB -0.665 30.959 31.823 -0.332 0.000 0.658 32 V HN 0.701 nan 8.190 nan 0.000 0.455 33 K N 0.096 120.359 120.400 -0.228 0.000 2.057 33 K HA -0.116 4.201 4.320 -0.004 0.000 0.206 33 K C 2.133 178.699 176.600 -0.055 0.000 1.050 33 K CA 1.595 57.795 56.287 -0.146 0.000 0.935 33 K CB -0.203 32.224 32.500 -0.121 0.000 0.715 33 K HN 0.426 nan 8.250 nan 0.000 0.439 34 I N 0.338 120.906 120.570 -0.003 0.000 2.264 34 I HA -0.269 3.898 4.170 -0.004 0.000 0.248 34 I C 1.370 177.611 176.117 0.207 0.000 1.111 34 I CA 1.353 62.702 61.300 0.082 0.000 1.382 34 I CB -0.204 37.840 38.000 0.075 0.000 1.060 34 I HN 0.191 nan 8.210 nan 0.000 0.418 35 Y N 0.614 120.996 120.300 0.137 0.000 2.466 35 Y HA 0.022 4.566 4.550 -0.010 0.000 0.272 35 Y C 2.311 178.310 175.900 0.164 0.000 1.169 35 Y CA -0.096 58.147 58.100 0.239 0.000 1.285 35 Y CB -0.213 38.520 38.460 0.456 0.000 1.078 35 Y HN 0.121 nan 8.280 nan 0.000 0.523 36 Q N 0.681 120.532 119.800 0.086 0.000 2.096 36 Q HA -0.220 4.118 4.340 -0.004 0.000 0.208 36 Q C 1.057 177.188 176.000 0.219 0.000 0.993 36 Q CA 1.982 57.826 55.803 0.068 0.000 0.862 36 Q CB -0.490 28.249 28.738 0.002 0.000 0.915 36 Q HN 0.660 nan 8.270 nan 0.000 0.416 37 D N -1.772 118.720 120.400 0.154 0.000 2.395 37 D HA -0.047 4.590 4.640 -0.004 0.000 0.226 37 D C 0.091 176.435 176.300 0.073 0.000 1.146 37 D CA 0.024 54.094 54.000 0.117 0.000 0.830 37 D CB -0.323 40.536 40.800 0.099 0.000 0.958 37 D HN 0.217 nan 8.370 nan 0.000 0.501 38 H N 0.691 119.721 119.070 -0.067 0.000 2.695 38 H HA 0.197 4.750 4.556 -0.005 0.000 0.222 38 H C -2.833 172.476 175.328 -0.032 0.000 1.412 38 H CA -1.174 54.684 56.048 -0.317 0.000 1.347 38 H CB 1.459 30.508 29.762 -1.189 0.000 1.858 38 H HN -0.036 nan 8.280 nan 0.000 0.519 39 P HA 0.227 nan 4.420 nan 0.000 0.244 39 P C -0.561 176.579 177.300 -0.267 0.000 1.769 39 P CA -0.201 62.858 63.100 -0.068 0.000 1.102 39 P CB -0.092 31.502 31.700 -0.175 0.000 1.937 40 I N 1.289 121.729 120.570 -0.215 0.000 2.512 40 I HA 0.133 4.300 4.170 -0.004 0.000 0.287 40 I C 0.586 176.666 176.117 -0.062 0.000 1.069 40 I CA -0.546 60.627 61.300 -0.212 0.000 1.056 40 I CB 2.055 39.858 38.000 -0.328 0.000 1.229 40 I HN 0.085 nan 8.210 nan 0.000 0.429 41 S N 4.879 120.511 115.700 -0.114 0.000 2.560 41 S HA 0.107 4.574 4.470 -0.004 0.000 0.284 41 S C 1.086 175.717 174.600 0.053 0.000 1.327 41 S CA -0.141 58.018 58.200 -0.068 0.000 1.055 41 S CB 0.429 63.558 63.200 -0.117 0.000 0.868 41 S HN 0.529 nan 8.310 nan 0.000 0.506 42 F N 2.789 122.683 119.950 -0.094 0.000 2.026 42 F HA -0.057 4.472 4.527 0.002 0.000 0.296 42 F C 1.842 177.533 175.800 -0.181 0.000 1.133 42 F CA 1.348 59.262 58.000 -0.144 0.000 1.188 42 F CB -0.919 37.889 39.000 -0.320 0.000 0.968 42 F HN 0.788 nan 8.300 nan 0.000 0.476 43 Y N -1.447 118.825 120.300 -0.047 0.000 2.184 43 Y HA -0.155 4.392 4.550 -0.005 0.000 0.290 43 Y C 2.605 178.433 175.900 -0.120 0.000 1.129 43 Y CA 1.506 59.517 58.100 -0.149 0.000 1.144 43 Y CB -0.844 37.619 38.460 0.006 0.000 0.995 43 Y HN 0.044 nan 8.280 nan 0.000 0.513 44 c N -0.545 118.117 118.600 0.103 0.000 2.791 44 c HA 0.407 4.974 4.570 -0.004 0.000 0.270 44 c C 1.663 175.758 174.090 0.009 0.000 1.257 44 c CA 0.091 56.462 56.329 0.070 0.000 1.699 44 c CB -0.867 41.728 42.510 0.141 0.000 1.904 44 c HN 0.786 nan 8.230 nan 0.000 0.603 45 G N 1.283 110.065 108.800 -0.029 0.000 2.395 45 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.300 45 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.300 45 G C -0.019 174.840 174.900 -0.067 0.000 0.998 45 G CA 0.303 45.372 45.100 -0.051 0.000 1.046 45 G HN 0.610 nan 8.290 nan 0.000 0.513 46 c N 0.423 118.971 118.600 -0.087 0.000 2.398 46 c HA 0.475 5.043 4.570 -0.004 0.000 0.364 46 c C 0.692 174.683 174.090 -0.166 0.000 1.219 46 c CA -1.215 55.049 56.329 -0.110 0.000 2.312 46 c CB 1.041 43.478 42.510 -0.122 0.000 2.428 46 c HN 0.598 nan 8.230 nan 0.000 0.564 47 D N 1.371 121.672 120.400 -0.164 0.000 2.414 47 D HA 0.314 4.951 4.640 -0.004 0.000 0.242 47 D C -0.174 175.961 176.300 -0.274 0.000 1.129 47 D CA 0.716 54.594 54.000 -0.203 0.000 0.885 47 D CB 0.656 41.361 40.800 -0.159 0.000 1.198 47 D HN 0.372 nan 8.370 nan 0.000 0.437 48 I N 1.245 121.591 120.570 -0.372 0.000 2.603 48 I HA 0.194 4.361 4.170 -0.004 0.000 0.300 48 I C 0.331 176.106 176.117 -0.570 0.000 1.017 48 I CA -0.677 60.280 61.300 -0.571 0.000 1.098 48 I CB 1.896 39.333 38.000 -0.939 0.000 1.279 48 I HN 0.048 nan 8.210 nan 0.000 0.437 49 E N 4.647 124.540 120.200 -0.512 0.000 2.155 49 E HA 0.241 4.588 4.350 -0.004 0.000 0.264 49 E C -1.687 174.742 176.600 -0.285 0.000 0.886 49 E CA -0.555 55.654 56.400 -0.317 0.000 0.752 49 E CB 1.368 30.969 29.700 -0.165 0.000 1.133 49 E HN 0.383 nan 8.360 nan 0.000 0.414 50 W N 2.660 123.951 121.300 -0.015 0.000 2.322 50 W HA 0.220 4.883 4.660 0.005 0.000 0.307 50 W C 0.364 176.887 176.519 0.007 0.000 1.220 50 W CA -0.513 56.835 57.345 0.005 0.000 1.210 50 W CB 0.899 30.381 29.460 0.035 0.000 1.223 50 W HN 0.247 nan 8.180 nan 0.000 0.511 51 Q N 3.603 123.574 119.800 0.285 0.000 2.616 51 Q HA 0.374 4.711 4.340 -0.004 0.000 0.250 51 Q C 0.653 176.743 176.000 0.150 0.000 0.991 51 Q CA -0.110 55.789 55.803 0.160 0.000 0.707 51 Q CB 1.511 30.305 28.738 0.093 0.000 1.247 51 Q HN 0.816 nan 8.270 nan 0.000 0.491 52 G N 2.946 111.819 108.800 0.122 0.000 2.561 52 G HA2 -0.424 3.533 3.960 -0.004 0.000 0.289 52 G HA3 -0.424 3.533 3.960 -0.004 0.000 0.289 52 G C 0.693 175.647 174.900 0.090 0.000 1.169 52 G CA 0.585 45.731 45.100 0.077 0.000 0.980 52 G HN 0.621 nan 8.290 nan 0.000 0.550 53 K N 1.469 121.918 120.400 0.083 0.000 2.459 53 K HA 0.164 4.482 4.320 -0.004 0.000 0.193 53 K C 0.711 177.428 176.600 0.195 0.000 1.030 53 K CA 0.834 57.181 56.287 0.100 0.000 1.026 53 K CB 0.139 32.673 32.500 0.058 0.000 0.809 53 K HN 0.534 nan 8.250 nan 0.000 0.504 54 K N 0.888 121.408 120.400 0.199 0.000 2.098 54 K HA 0.385 4.702 4.320 -0.004 0.000 0.261 54 K C -0.188 176.609 176.600 0.327 0.000 0.987 54 K CA -0.641 55.767 56.287 0.202 0.000 0.916 54 K CB 1.750 34.314 32.500 0.107 0.000 1.039 54 K HN 0.192 nan 8.250 nan 0.000 0.455 55 G N 1.805 110.709 108.800 0.173 0.000 2.609 55 G HA2 0.556 4.514 3.960 -0.004 0.000 0.308 55 G HA3 0.556 4.514 3.960 -0.004 0.000 0.308 55 G C -0.775 173.989 174.900 -0.226 0.000 1.369 55 G CA -0.636 44.395 45.100 -0.116 0.000 0.958 55 G HN 0.477 nan 8.290 nan 0.000 0.499 56 I N 4.271 124.672 120.570 -0.282 0.000 2.390 56 I HA 0.281 4.448 4.170 -0.004 0.000 0.283 56 I C -2.112 173.838 176.117 -0.278 0.000 1.016 56 I CA -2.192 58.975 61.300 -0.221 0.000 1.151 56 I CB 2.512 40.429 38.000 -0.139 0.000 1.293 56 I HN 0.240 nan 8.210 nan 0.000 0.458 57 P HA 0.049 nan 4.420 nan 0.000 0.280 57 P C -0.684 176.498 177.300 -0.197 0.000 1.244 57 P CA -0.402 62.535 63.100 -0.272 0.000 0.784 57 P CB 1.015 32.536 31.700 -0.299 0.000 0.913 58 N N 3.708 122.306 118.700 -0.170 0.000 2.968 58 N HA 0.073 4.810 4.740 -0.004 0.000 0.271 58 N C 1.307 176.771 175.510 -0.077 0.000 1.174 58 N CA -0.144 52.840 53.050 -0.111 0.000 1.096 58 N CB -0.539 37.889 38.487 -0.099 0.000 1.403 58 N HN 0.351 nan 8.380 nan 0.000 0.522 59 L N 0.574 121.755 121.223 -0.070 0.000 2.189 59 L HA -0.202 4.136 4.340 -0.004 0.000 0.214 59 L C 1.934 178.842 176.870 0.064 0.000 1.097 59 L CA 1.057 55.901 54.840 0.008 0.000 0.764 59 L CB -0.121 41.962 42.059 0.039 0.000 0.900 59 L HN 0.362 nan 8.230 nan 0.000 0.436 60 E N 0.174 120.388 120.200 0.024 0.000 2.028 60 E HA -0.168 4.179 4.350 -0.004 0.000 0.191 60 E C 2.283 178.892 176.600 0.016 0.000 0.988 60 E CA 1.981 58.396 56.400 0.024 0.000 0.799 60 E CB -0.198 29.505 29.700 0.005 0.000 0.755 60 E HN 0.537 nan 8.360 nan 0.000 0.447 61 T N -1.688 112.864 114.554 -0.004 0.000 2.821 61 T HA -0.167 4.181 4.350 -0.004 0.000 0.267 61 T C 2.159 176.858 174.700 -0.001 0.000 1.046 61 T CA 1.228 63.321 62.100 -0.011 0.000 1.139 61 T CB -0.964 67.885 68.868 -0.031 0.000 0.871 61 T HN 0.381 nan 8.240 nan 0.000 0.454 62 c N 1.246 119.851 118.600 0.010 0.000 2.673 62 c HA 0.724 5.291 4.570 -0.004 0.000 0.274 62 c C 1.951 176.077 174.090 0.060 0.000 1.276 62 c CA -0.984 55.360 56.329 0.025 0.000 1.701 62 c CB -1.597 40.925 42.510 0.020 0.000 1.836 62 c HN 0.888 nan 8.230 nan 0.000 0.596 63 G N 0.534 109.371 108.800 0.063 0.000 2.295 63 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.287 63 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.287 63 G C -0.268 174.691 174.900 0.100 0.000 1.055 63 G CA 0.458 45.596 45.100 0.064 0.000 0.922 63 G HN 0.996 nan 8.290 nan 0.000 0.503 64 Y N 0.362 120.674 120.300 0.020 0.000 2.393 64 Y HA 0.480 5.028 4.550 -0.003 0.000 0.338 64 Y C 0.627 176.569 175.900 0.070 0.000 1.029 64 Y CA -0.365 57.764 58.100 0.048 0.000 1.239 64 Y CB 0.830 39.301 38.460 0.019 0.000 1.170 64 Y HN 0.361 nan 8.280 nan 0.000 0.515 65 Q N 6.209 125.791 119.800 -0.365 0.000 2.360 65 Q HA 0.398 4.735 4.340 -0.004 0.000 0.254 65 Q C -1.126 174.689 176.000 -0.308 0.000 0.975 65 Q CA -0.766 54.908 55.803 -0.215 0.000 0.912 65 Q CB 0.809 29.459 28.738 -0.148 0.000 1.212 65 Q HN 0.689 nan 8.270 nan 0.000 0.452 66 V N 4.942 124.858 119.914 0.003 0.000 2.673 66 V HA -0.072 4.046 4.120 -0.004 0.000 0.303 66 V C 1.478 177.625 176.094 0.089 0.000 1.046 66 V CA 0.591 63.006 62.300 0.191 0.000 1.126 66 V CB 0.984 32.949 31.823 0.236 0.000 0.934 66 V HN 0.886 nan 8.190 nan 0.000 0.487 67 R N 3.025 123.626 120.500 0.168 0.000 2.080 67 R HA -0.015 4.323 4.340 -0.004 0.000 0.222 67 R C 1.581 177.925 176.300 0.073 0.000 1.107 67 R CA 1.651 57.792 56.100 0.068 0.000 0.980 67 R CB 0.169 30.541 30.300 0.120 0.000 0.879 67 R HN 0.882 nan 8.270 nan 0.000 0.439 68 K N -2.755 117.712 120.400 0.111 0.000 2.350 68 K HA 0.066 4.384 4.320 -0.004 0.000 0.160 68 K C -0.342 176.302 176.600 0.074 0.000 1.946 68 K CA -0.153 56.176 56.287 0.069 0.000 1.138 68 K CB 0.203 32.727 32.500 0.041 0.000 1.916 68 K HN -0.083 nan 8.250 nan 0.000 0.522 69 Q N 1.809 121.673 119.800 0.106 0.000 2.636 69 Q HA 0.235 4.572 4.340 -0.004 0.000 0.233 69 Q C -0.255 175.799 176.000 0.090 0.000 1.143 69 Q CA -0.453 55.401 55.803 0.085 0.000 0.969 69 Q CB 1.472 30.258 28.738 0.079 0.000 1.185 69 Q HN 0.162 nan 8.270 nan 0.000 0.546 70 Q N 0.103 119.947 119.800 0.074 0.000 2.045 70 Q HA -0.178 4.159 4.340 -0.004 0.000 0.206 70 Q C 1.765 177.787 176.000 0.037 0.000 0.991 70 Q CA 2.276 58.118 55.803 0.065 0.000 0.851 70 Q CB -0.100 28.667 28.738 0.048 0.000 0.911 70 Q HN 0.513 nan 8.270 nan 0.000 0.418 71 T N -0.095 114.475 114.554 0.026 0.000 2.746 71 T HA -0.154 4.193 4.350 -0.004 0.000 0.267 71 T C 1.741 176.443 174.700 0.003 0.000 1.039 71 T CA 1.458 63.564 62.100 0.011 0.000 1.142 71 T CB -0.193 68.682 68.868 0.012 0.000 0.866 71 T HN 0.219 nan 8.240 nan 0.000 0.444 72 R N 0.777 121.286 120.500 0.015 0.000 2.115 72 R HA 0.098 4.435 4.340 -0.004 0.000 0.230 72 R C 2.395 178.681 176.300 -0.024 0.000 1.111 72 R CA 1.077 57.180 56.100 0.006 0.000 0.976 72 R CB -0.298 30.017 30.300 0.026 0.000 0.870 72 R HN 0.353 nan 8.270 nan 0.000 0.445 73 A N -0.029 122.781 122.820 -0.016 0.000 2.119 73 A HA -0.080 4.237 4.320 -0.004 0.000 0.217 73 A C 1.918 179.410 177.584 -0.152 0.000 1.153 73 A CA 1.267 53.244 52.037 -0.099 0.000 0.692 73 A CB -0.348 18.649 19.000 -0.006 0.000 0.799 73 A HN 0.502 nan 8.150 nan 0.000 0.458 74 S N -0.816 114.834 115.700 -0.084 0.000 2.522 74 S HA 0.096 4.564 4.470 -0.004 0.000 0.227 74 S C 0.935 175.469 174.600 -0.110 0.000 0.986 74 S CA -0.051 58.096 58.200 -0.089 0.000 0.929 74 S CB 0.018 63.190 63.200 -0.047 0.000 0.769 74 S HN 0.412 nan 8.310 nan 0.000 0.529 75 R N 0.210 120.644 120.500 -0.110 0.000 2.854 75 R HA 0.524 4.862 4.340 -0.004 0.000 0.271 75 R C -0.774 175.433 176.300 -0.154 0.000 0.994 75 R CA -0.926 55.106 56.100 -0.113 0.000 0.945 75 R CB 0.949 31.214 30.300 -0.059 0.000 1.194 75 R HN 0.212 nan 8.270 nan 0.000 0.476 76 I N 1.862 122.323 120.570 -0.182 0.000 2.472 76 I HA 0.250 4.418 4.170 -0.004 0.000 0.290 76 I C 0.326 176.307 176.117 -0.227 0.000 1.016 76 I CA -0.009 61.137 61.300 -0.257 0.000 1.348 76 I CB 1.104 38.889 38.000 -0.359 0.000 1.417 76 I HN 0.418 nan 8.210 nan 0.000 0.521 77 E N 4.299 124.346 120.200 -0.254 0.000 2.266 77 E HA 0.264 4.611 4.350 -0.004 0.000 0.268 77 E C -1.568 174.882 176.600 -0.251 0.000 0.879 77 E CA -0.605 55.700 56.400 -0.157 0.000 0.762 77 E CB 1.749 31.442 29.700 -0.012 0.000 1.199 77 E HN 0.354 nan 8.360 nan 0.000 0.422 78 W N 2.198 123.530 121.300 0.054 0.000 2.356 78 W HA 0.142 4.817 4.660 0.024 0.000 0.311 78 W C 0.615 177.163 176.519 0.049 0.000 1.328 78 W CA -0.037 57.321 57.345 0.022 0.000 1.251 78 W CB 0.524 29.966 29.460 -0.030 0.000 1.280 78 W HN 0.449 nan 8.180 nan 0.000 0.524 79 E N 2.667 122.989 120.200 0.204 0.000 2.266 79 E HA 0.191 4.538 4.350 -0.004 0.000 0.277 79 E C -1.240 175.440 176.600 0.133 0.000 1.018 79 E CA -0.537 55.978 56.400 0.191 0.000 0.840 79 E CB 0.543 30.392 29.700 0.248 0.000 1.082 79 E HN 0.397 nan 8.360 nan 0.000 0.395 80 H N 3.600 122.822 119.070 0.254 0.000 2.641 80 H HA 0.181 4.729 4.556 -0.013 0.000 0.295 80 H C 0.924 176.409 175.328 0.262 0.000 1.070 80 H CA -0.499 55.683 56.048 0.223 0.000 1.257 80 H CB 1.064 30.925 29.762 0.165 0.000 1.393 80 H HN 0.392 nan 8.280 nan 0.000 0.464 81 V N 3.122 123.242 119.914 0.344 0.000 2.231 81 V HA -0.200 3.918 4.120 -0.004 0.000 0.248 81 V C 0.811 177.192 176.094 0.479 0.000 1.054 81 V CA 1.219 63.784 62.300 0.440 0.000 1.015 81 V CB -0.153 31.848 31.823 0.296 0.000 0.638 81 V HN 0.405 nan 8.190 nan 0.000 0.444 82 V N 2.723 122.753 119.914 0.194 0.000 2.408 82 V HA 0.242 4.360 4.120 -0.004 0.000 0.267 82 V C -2.214 173.995 176.094 0.193 0.000 1.047 82 V CA -1.654 60.636 62.300 -0.017 0.000 0.937 82 V CB 0.742 32.475 31.823 -0.150 0.000 0.999 82 V HN 0.349 nan 8.190 nan 0.000 0.472 83 P HA 0.084 nan 4.420 nan 0.000 0.267 83 P C 0.659 177.689 177.300 -0.449 0.000 1.200 83 P CA 0.080 63.183 63.100 0.005 0.000 0.772 83 P CB 0.780 32.515 31.700 0.058 0.000 0.855 84 A N 2.430 124.891 122.820 -0.598 0.000 1.940 84 A HA -0.200 4.117 4.320 -0.004 0.000 0.219 84 A C 1.988 179.049 177.584 -0.871 0.000 1.176 84 A CA 1.430 52.780 52.037 -1.146 0.000 0.631 84 A CB -1.935 16.827 19.000 -0.396 0.000 0.814 84 A HN 0.763 nan 8.150 nan 0.000 0.446 85 W N 0.688 121.648 121.300 -0.567 0.000 2.325 85 W HA -0.248 4.408 4.660 -0.006 0.000 0.299 85 W C 2.308 178.382 176.519 -0.742 0.000 1.215 85 W CA 2.157 59.063 57.345 -0.732 0.000 1.244 85 W CB -0.160 29.060 29.460 -0.400 0.000 1.140 85 W HN 0.424 nan 8.180 nan 0.000 0.523 86 Q N -0.382 119.183 119.800 -0.391 0.000 2.002 86 Q HA -0.231 4.106 4.340 -0.004 0.000 0.204 86 Q C 1.882 177.505 176.000 -0.627 0.000 0.988 86 Q CA 2.359 57.923 55.803 -0.399 0.000 0.843 86 Q CB -0.996 27.642 28.738 -0.168 0.000 0.908 86 Q HN 0.547 nan 8.270 nan 0.000 0.420 87 F N -2.034 117.633 119.950 -0.470 0.000 2.663 87 F HA 0.477 5.002 4.527 -0.003 0.000 0.299 87 F C 1.076 176.717 175.800 -0.266 0.000 1.143 87 F CA 0.204 57.899 58.000 -0.509 0.000 1.387 87 F CB -0.286 38.386 39.000 -0.548 0.000 1.019 87 F HN -0.069 nan 8.300 nan 0.000 0.523 88 G N 0.319 108.810 108.800 -0.515 0.000 2.687 88 G HA2 -0.061 3.896 3.960 -0.004 0.000 0.201 88 G HA3 -0.061 3.896 3.960 -0.004 0.000 0.201 88 G C 1.444 175.800 174.900 -0.907 0.000 1.211 88 G CA 0.425 45.283 45.100 -0.404 0.000 0.637 88 G HN 0.532 nan 8.290 nan 0.000 0.900 89 H N 0.279 118.161 119.070 -1.980 0.000 2.518 89 H HA -0.053 4.500 4.556 -0.006 0.000 0.294 89 H C 1.485 176.279 175.328 -0.890 0.000 1.083 89 H CA 1.404 56.235 56.048 -2.028 0.000 1.264 89 H CB -0.377 27.906 29.762 -2.465 0.000 1.370 89 H HN 0.326 nan 8.280 nan 0.000 0.560 90 H N 0.975 119.369 119.070 -1.126 0.000 2.544 90 H HA 0.237 4.790 4.556 -0.005 0.000 0.269 90 H C 0.731 175.861 175.328 -0.331 0.000 0.970 90 H CA 0.060 55.689 56.048 -0.698 0.000 1.219 90 H CB 0.393 29.765 29.762 -0.651 0.000 1.421 90 H HN 0.346 nan 8.280 nan 0.000 0.555 91 R N 0.974 121.387 120.500 -0.145 0.000 2.679 91 R HA 0.060 4.397 4.340 -0.004 0.000 0.269 91 R C 1.297 177.603 176.300 0.010 0.000 1.076 91 R CA -0.079 56.000 56.100 -0.035 0.000 1.160 91 R CB 0.848 31.145 30.300 -0.006 0.000 1.054 91 R HN 0.287 nan 8.270 nan 0.000 0.507 92 Q N 0.526 120.332 119.800 0.010 0.000 2.119 92 Q HA -0.174 4.164 4.340 -0.004 0.000 0.201 92 Q C 2.267 178.275 176.000 0.014 0.000 0.972 92 Q CA 1.875 57.686 55.803 0.015 0.000 0.847 92 Q CB -0.230 28.511 28.738 0.006 0.000 0.903 92 Q HN 0.845 nan 8.270 nan 0.000 0.433 93 c N -0.806 117.791 118.600 -0.006 0.000 2.411 93 c HA -0.098 4.470 4.570 -0.004 0.000 0.279 93 c C 2.136 176.183 174.090 -0.071 0.000 1.288 93 c CA -0.228 56.069 56.329 -0.054 0.000 1.764 93 c CB -1.559 40.890 42.510 -0.101 0.000 1.974 93 c HN 0.629 nan 8.230 nan 0.000 0.498 94 W N 1.611 122.786 121.300 -0.207 0.000 2.363 94 W HA -0.102 4.552 4.660 -0.010 0.000 0.296 94 W C 2.266 178.719 176.519 -0.110 0.000 1.212 94 W CA 1.939 59.165 57.345 -0.197 0.000 1.260 94 W CB -0.413 28.912 29.460 -0.225 0.000 1.131 94 W HN 0.364 nan 8.180 nan 0.000 0.530 95 Q N 0.578 120.452 119.800 0.124 0.000 2.119 95 Q HA -0.184 4.153 4.340 -0.004 0.000 0.201 95 Q C 1.935 177.924 176.000 -0.018 0.000 0.972 95 Q CA 1.891 57.736 55.803 0.070 0.000 0.847 95 Q CB -0.647 28.132 28.738 0.068 0.000 0.903 95 Q HN 0.036 nan 8.270 nan 0.000 0.433 96 K N -0.254 120.119 120.400 -0.045 0.000 1.978 96 K HA -0.067 4.251 4.320 -0.004 0.000 0.214 96 K C 0.665 177.198 176.600 -0.112 0.000 1.049 96 K CA 1.815 58.062 56.287 -0.067 0.000 0.939 96 K CB -0.469 31.992 32.500 -0.066 0.000 0.721 96 K HN 0.206 nan 8.250 nan 0.000 0.441 97 G N -0.988 107.699 108.800 -0.188 0.000 4.876 97 G HA2 0.473 4.430 3.960 -0.004 0.000 0.219 97 G HA3 0.473 4.430 3.960 -0.004 0.000 0.219 97 G C 0.167 174.815 174.900 -0.419 0.000 0.877 97 G CA -0.095 44.863 45.100 -0.236 0.000 0.718 97 G HN 0.619 nan 8.290 nan 0.000 0.518 98 G N 1.080 109.486 108.800 -0.655 0.000 2.566 98 G HA2 -0.379 3.578 3.960 -0.004 0.000 0.308 98 G HA3 -0.379 3.578 3.960 -0.004 0.000 0.308 98 G C 1.280 175.353 174.900 -1.380 0.000 1.317 98 G CA 0.695 44.977 45.100 -1.364 0.000 0.930 98 G HN 0.849 nan 8.290 nan 0.000 0.547 99 R N 0.309 119.801 120.500 -1.680 0.000 2.117 99 R HA -0.160 4.178 4.340 -0.004 0.000 0.243 99 R C 2.568 178.636 176.300 -0.387 0.000 1.143 99 R CA 2.322 57.907 56.100 -0.857 0.000 0.968 99 R CB -0.424 29.708 30.300 -0.281 0.000 0.863 99 R HN 0.625 nan 8.270 nan 0.000 0.444 100 K N 0.316 120.527 120.400 -0.314 0.000 2.032 100 K HA -0.216 4.101 4.320 -0.004 0.000 0.209 100 K C 2.072 178.586 176.600 -0.144 0.000 1.048 100 K CA 1.868 58.065 56.287 -0.150 0.000 0.927 100 K CB -0.276 32.144 32.500 -0.134 0.000 0.712 100 K HN 0.252 nan 8.250 nan 0.000 0.441 101 N N 0.571 119.135 118.700 -0.227 0.000 2.142 101 N HA -0.143 4.594 4.740 -0.004 0.000 0.186 101 N C 1.734 177.138 175.510 -0.175 0.000 1.023 101 N CA 1.441 54.386 53.050 -0.176 0.000 0.852 101 N CB -0.347 38.023 38.487 -0.194 0.000 0.998 101 N HN 0.290 nan 8.380 nan 0.000 0.424 102 c N 0.515 118.915 118.600 -0.333 0.000 2.413 102 c HA -0.018 4.550 4.570 -0.004 0.000 0.276 102 c C 2.984 177.037 174.090 -0.062 0.000 1.248 102 c CA 0.856 56.923 56.329 -0.437 0.000 1.742 102 c CB -1.243 40.508 42.510 -1.265 0.000 2.017 102 c HN 0.485 nan 8.230 nan 0.000 0.481 103 S N 0.266 116.038 115.700 0.119 0.000 2.419 103 S HA -0.154 4.314 4.470 -0.004 0.000 0.235 103 S C 1.557 176.270 174.600 0.189 0.000 1.019 103 S CA 1.438 59.851 58.200 0.354 0.000 0.982 103 S CB -0.129 63.241 63.200 0.285 0.000 0.789 103 S HN 0.578 nan 8.310 nan 0.000 0.490 104 K N 0.857 121.311 120.400 0.090 0.000 2.373 104 K HA 0.320 4.637 4.320 -0.004 0.000 0.202 104 K C 0.491 177.118 176.600 0.045 0.000 1.025 104 K CA 0.057 56.382 56.287 0.063 0.000 1.115 104 K CB 0.402 32.923 32.500 0.036 0.000 0.858 104 K HN 0.157 nan 8.250 nan 0.000 0.525 105 N N -0.206 118.520 118.700 0.043 0.000 2.036 105 N HA -0.017 4.721 4.740 -0.004 0.000 0.228 105 N C -1.070 174.468 175.510 0.047 0.000 1.368 105 N CA 0.135 53.202 53.050 0.028 0.000 0.846 105 N CB 1.394 39.877 38.487 -0.007 0.000 1.145 105 N HN -0.011 nan 8.380 nan 0.000 0.502 106 D N 1.291 121.749 120.400 0.096 0.000 2.375 106 D HA 0.100 4.737 4.640 -0.004 0.000 0.259 106 D C 0.942 177.350 176.300 0.179 0.000 1.235 106 D CA -0.260 53.819 54.000 0.132 0.000 0.924 106 D CB 1.504 42.389 40.800 0.141 0.000 1.143 106 D HN -0.234 nan 8.370 nan 0.000 0.529 107 Q N 2.107 121.977 119.800 0.117 0.000 2.152 107 Q HA -0.241 4.096 4.340 -0.004 0.000 0.206 107 Q C 1.264 177.320 176.000 0.094 0.000 0.985 107 Q CA 2.068 57.930 55.803 0.098 0.000 0.863 107 Q CB 0.229 29.010 28.738 0.071 0.000 0.904 107 Q HN 0.475 nan 8.270 nan 0.000 0.422 108 Q N -1.013 118.850 119.800 0.106 0.000 2.016 108 Q HA -0.069 4.268 4.340 -0.004 0.000 0.200 108 Q C 1.743 177.754 176.000 0.020 0.000 0.978 108 Q CA 1.592 57.447 55.803 0.087 0.000 0.833 108 Q CB -0.675 28.129 28.738 0.110 0.000 0.895 108 Q HN 0.460 nan 8.270 nan 0.000 0.427 109 F N 1.587 121.522 119.950 -0.025 0.000 2.095 109 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 109 F C 1.937 177.712 175.800 -0.042 0.000 1.104 109 F CA 1.593 59.586 58.000 -0.013 0.000 1.232 109 F CB -0.039 39.012 39.000 0.086 0.000 0.987 109 F HN -0.081 nan 8.300 nan 0.000 0.475 110 R N 0.380 120.916 120.500 0.061 0.000 2.096 110 R HA -0.122 4.215 4.340 -0.004 0.000 0.240 110 R C 1.226 177.456 176.300 -0.117 0.000 1.139 110 R CA 1.083 57.182 56.100 -0.001 0.000 0.952 110 R CB -0.960 29.402 30.300 0.103 0.000 0.854 110 R HN 0.311 nan 8.270 nan 0.000 0.436 114 A N 0.742 123.573 122.820 0.018 0.000 2.390 114 A HA 0.149 4.467 4.320 -0.004 0.000 0.232 114 A C 0.464 178.088 177.584 0.066 0.000 1.233 114 A CA -0.058 52.050 52.037 0.120 0.000 0.907 114 A CB 0.234 19.280 19.000 0.076 0.000 0.967 114 A HN 0.179 nan 8.150 nan 0.000 0.512 115 D N 1.056 121.486 120.400 0.049 0.000 2.368 115 D HA 0.086 4.723 4.640 -0.004 0.000 0.268 115 D C 1.060 177.409 176.300 0.081 0.000 1.298 115 D CA 0.148 54.213 54.000 0.108 0.000 0.938 115 D CB 0.450 41.385 40.800 0.225 0.000 1.101 115 D HN 0.352 nan 8.370 nan 0.000 0.509 116 L N 3.921 125.121 121.223 -0.040 0.000 2.187 116 L HA -0.199 4.138 4.340 -0.004 0.000 0.213 116 L C 2.088 178.900 176.870 -0.096 0.000 1.100 116 L CA 0.732 55.502 54.840 -0.117 0.000 0.765 116 L CB -0.394 41.528 42.059 -0.229 0.000 0.904 116 L HN 0.535 nan 8.230 nan 0.000 0.437 117 H N -0.840 118.202 119.070 -0.047 0.000 2.521 117 H HA -0.094 4.462 4.556 0.001 0.000 0.286 117 H C 1.366 176.696 175.328 0.003 0.000 1.034 117 H CA 1.069 57.043 56.048 -0.124 0.000 1.278 117 H CB -0.085 29.416 29.762 -0.435 0.000 1.386 117 H HN 0.333 nan 8.280 nan 0.000 0.567 118 N N 0.005 118.827 118.700 0.205 0.000 2.238 118 N HA 0.114 4.851 4.740 -0.004 0.000 0.222 118 N C -0.904 174.705 175.510 0.166 0.000 1.133 118 N CA -0.007 53.169 53.050 0.211 0.000 0.854 118 N CB 0.295 38.945 38.487 0.271 0.000 1.041 118 N HN 0.059 nan 8.380 nan 0.000 0.510 119 L N 0.437 121.731 121.223 0.118 0.000 2.356 119 L HA 0.552 4.889 4.340 -0.004 0.000 0.277 119 L C -0.426 176.565 176.870 0.202 0.000 0.996 119 L CA -0.722 54.199 54.840 0.134 0.000 0.822 119 L CB 2.031 44.137 42.059 0.079 0.000 1.256 119 L HN 0.073 nan 8.230 nan 0.000 0.413 120 T N -0.152 114.494 114.554 0.153 0.000 2.883 120 T HA 0.604 4.951 4.350 -0.004 0.000 0.301 120 T C -3.048 171.565 174.700 -0.145 0.000 1.158 120 T CA -2.174 59.926 62.100 0.000 0.000 1.007 120 T CB 2.393 70.848 68.868 -0.689 0.000 1.186 120 T HN 0.246 nan 8.240 nan 0.000 0.499 121 P HA 0.536 nan 4.420 nan 0.000 0.287 121 P C -1.027 176.085 177.300 -0.313 0.000 1.307 121 P CA -0.210 62.407 63.100 -0.806 0.000 0.777 121 P CB 0.809 32.014 31.700 -0.825 0.000 0.883 122 A N 4.793 127.467 122.820 -0.244 0.000 2.423 122 A HA 0.613 4.931 4.320 -0.004 0.000 0.304 122 A C -0.025 177.490 177.584 -0.115 0.000 1.104 122 A CA -1.128 50.897 52.037 -0.021 0.000 0.757 122 A CB 0.893 20.046 19.000 0.255 0.000 1.313 122 A HN 0.462 nan 8.150 nan 0.000 0.423 123 I N 2.130 122.635 120.570 -0.109 0.000 2.668 123 I HA 0.027 4.194 4.170 -0.004 0.000 0.285 123 I C 1.826 177.863 176.117 -0.133 0.000 1.168 123 I CA 0.578 61.743 61.300 -0.224 0.000 1.424 123 I CB 0.826 38.581 38.000 -0.409 0.000 1.377 123 I HN 0.927 nan 8.210 nan 0.000 0.560 124 G N 4.738 113.464 108.800 -0.124 0.000 2.513 124 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.219 124 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.219 124 G C 1.403 176.294 174.900 -0.015 0.000 1.160 124 G CA 1.046 46.114 45.100 -0.052 0.000 0.767 124 G HN 0.808 nan 8.290 nan 0.000 0.571 125 E N -0.159 120.035 120.200 -0.011 0.000 2.085 125 E HA -0.138 4.209 4.350 -0.004 0.000 0.194 125 E C 2.671 179.305 176.600 0.056 0.000 0.994 125 E CA 1.374 57.816 56.400 0.070 0.000 0.801 125 E CB -0.155 29.649 29.700 0.174 0.000 0.743 125 E HN 0.269 nan 8.360 nan 0.000 0.453 126 V N 1.649 121.543 119.914 -0.033 0.000 2.255 126 V HA -0.320 3.798 4.120 -0.004 0.000 0.247 126 V C 2.398 178.455 176.094 -0.062 0.000 1.051 126 V CA 2.152 64.375 62.300 -0.129 0.000 1.018 126 V CB -0.979 30.748 31.823 -0.160 0.000 0.641 126 V HN 0.414 nan 8.190 nan 0.000 0.445 127 N N 0.986 119.692 118.700 0.011 0.000 2.094 127 N HA -0.144 4.594 4.740 -0.004 0.000 0.191 127 N C 1.797 177.319 175.510 0.019 0.000 1.023 127 N CA 2.068 55.153 53.050 0.059 0.000 0.857 127 N CB -0.668 37.875 38.487 0.093 0.000 1.013 127 N HN 0.417 nan 8.380 nan 0.000 0.426 128 G N -0.487 108.328 108.800 0.025 0.000 2.402 128 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.216 128 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.216 128 G C 1.236 176.148 174.900 0.020 0.000 1.162 128 G CA 0.828 45.939 45.100 0.019 0.000 0.777 128 G HN 0.305 nan 8.290 nan 0.000 0.539 129 D N -0.122 120.338 120.400 0.101 0.000 2.144 129 D HA -0.052 4.586 4.640 -0.004 0.000 0.200 129 D C 2.438 178.762 176.300 0.040 0.000 0.978 129 D CA 0.338 54.497 54.000 0.265 0.000 0.833 129 D CB -0.156 40.900 40.800 0.427 0.000 0.961 129 D HN 0.120 nan 8.370 nan 0.000 0.470 130 R N 0.987 121.425 120.500 -0.104 0.000 2.115 130 R HA -0.105 4.233 4.340 -0.004 0.000 0.230 130 R C 1.223 177.187 176.300 -0.560 0.000 1.111 130 R CA 1.133 57.098 56.100 -0.226 0.000 0.976 130 R CB -0.246 29.936 30.300 -0.195 0.000 0.870 130 R HN 0.126 nan 8.270 nan 0.000 0.445 131 S N 0.214 115.648 115.700 -0.443 0.000 4.054 131 S HA -0.325 4.143 4.470 -0.004 0.000 0.618 131 S C 0.434 174.793 174.600 -0.401 0.000 2.026 131 S CA 1.982 59.870 58.200 -0.521 0.000 4.205 131 S CB -1.717 60.877 63.200 -1.011 0.000 0.233 131 S HN 0.824 nan 8.310 nan 0.000 0.612 132 N N 0.405 118.814 118.700 -0.484 0.000 2.282 132 N HA 0.313 5.051 4.740 -0.004 0.000 0.240 132 N C -0.438 175.010 175.510 -0.103 0.000 1.182 132 N CA -0.494 52.416 53.050 -0.235 0.000 0.874 132 N CB 0.016 38.329 38.487 -0.289 0.000 1.126 132 N HN 0.261 nan 8.380 nan 0.000 0.516 133 F N 2.104 121.940 119.950 -0.189 0.000 2.518 133 F HA 0.173 4.698 4.527 -0.002 0.000 0.359 133 F C 1.103 176.766 175.800 -0.228 0.000 1.118 133 F CA -1.266 56.617 58.000 -0.196 0.000 1.287 133 F CB -0.146 38.751 39.000 -0.170 0.000 1.132 133 F HN 0.028 nan 8.300 nan 0.000 0.587 134 N N 1.589 120.326 118.700 0.062 0.000 2.453 134 N HA 0.162 4.900 4.740 -0.004 0.000 0.253 134 N C -0.810 174.677 175.510 -0.038 0.000 1.252 134 N CA -0.400 52.669 53.050 0.033 0.000 0.917 134 N CB 0.507 39.046 38.487 0.086 0.000 1.117 134 N HN 0.275 nan 8.380 nan 0.000 0.442 135 F N 0.539 120.580 119.950 0.153 0.000 2.389 135 F HA 0.340 4.863 4.527 -0.007 0.000 0.337 135 F C 1.049 176.903 175.800 0.089 0.000 1.112 135 F CA 0.137 58.243 58.000 0.177 0.000 1.192 135 F CB 1.412 40.556 39.000 0.241 0.000 1.185 135 F HN 0.282 nan 8.300 nan 0.000 0.552 136 S N 1.216 117.135 115.700 0.364 0.000 2.643 136 S HA 0.389 4.857 4.470 -0.004 0.000 0.270 136 S C -1.742 172.950 174.600 0.153 0.000 1.166 136 S CA -0.731 57.594 58.200 0.208 0.000 0.815 136 S CB 1.860 65.255 63.200 0.326 0.000 1.139 136 S HN 0.675 nan 8.310 nan 0.000 0.472 137 Q N 0.697 120.576 119.800 0.132 0.000 2.372 137 Q HA 0.676 5.013 4.340 -0.004 0.000 0.273 137 Q C -1.983 174.105 176.000 0.147 0.000 1.078 137 Q CA -0.713 55.119 55.803 0.049 0.000 0.806 137 Q CB 1.668 30.564 28.738 0.263 0.000 1.332 137 Q HN 0.711 nan 8.270 nan 0.000 0.435 138 W N 1.201 122.580 121.300 0.131 0.000 3.005 138 W HA 0.486 5.143 4.660 -0.005 0.000 0.343 138 W C -1.752 174.811 176.519 0.073 0.000 1.243 138 W CA -0.887 56.505 57.345 0.079 0.000 1.186 138 W CB 0.289 29.779 29.460 0.050 0.000 1.453 138 W HN 0.508 nan 8.180 nan 0.000 0.575 139 N N 0.731 119.664 118.700 0.388 0.000 2.492 139 N HA 0.557 5.295 4.740 -0.004 0.000 0.289 139 N C 0.422 176.122 175.510 0.317 0.000 1.133 139 N CA 0.239 53.441 53.050 0.253 0.000 0.961 139 N CB 1.371 39.952 38.487 0.158 0.000 1.186 139 N HN 1.081 nan 8.380 nan 0.000 0.493 140 G N -0.275 108.653 108.800 0.213 0.000 2.645 140 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.246 140 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.246 140 G C -0.610 174.449 174.900 0.264 0.000 1.322 140 G CA -0.694 44.515 45.100 0.181 0.000 0.898 140 G HN 0.440 nan 8.290 nan 0.000 0.573 141 V N 0.943 120.958 119.914 0.169 0.000 2.439 141 V HA 0.591 4.708 4.120 -0.004 0.000 0.282 141 V C 0.191 176.321 176.094 0.059 0.000 1.039 141 V CA 0.989 63.392 62.300 0.171 0.000 0.913 141 V CB 1.677 33.549 31.823 0.082 0.000 0.983 141 V HN 0.861 nan 8.190 nan 0.000 0.460 142 D N 2.617 123.034 120.400 0.027 0.000 3.118 142 D HA 0.465 5.103 4.640 -0.004 0.000 0.352 142 D C -0.048 176.062 176.300 -0.317 0.000 1.498 142 D CA 0.640 54.419 54.000 -0.368 0.000 0.759 142 D CB 0.436 40.600 40.800 -1.059 0.000 1.251 142 D HN 0.830 nan 8.370 nan 0.000 0.504 143 G N -1.007 107.752 108.800 -0.069 0.000 2.320 143 G HA2 0.343 4.300 3.960 -0.004 0.000 0.296 143 G HA3 0.343 4.300 3.960 -0.004 0.000 0.296 143 G C -1.726 173.161 174.900 -0.022 0.000 1.306 143 G CA -0.311 44.759 45.100 -0.050 0.000 0.836 143 G HN 0.163 nan 8.290 nan 0.000 0.517 144 V N -0.165 119.704 119.914 -0.075 0.000 2.686 144 V HA 0.779 4.896 4.120 -0.004 0.000 0.295 144 V C 0.506 176.472 176.094 -0.212 0.000 1.057 144 V CA 0.425 62.646 62.300 -0.133 0.000 1.012 144 V CB 1.486 33.229 31.823 -0.133 0.000 1.006 144 V HN 1.137 nan 8.190 nan 0.000 0.477 145 S N 3.443 118.968 115.700 -0.291 0.000 2.751 145 S HA 0.688 5.156 4.470 -0.004 0.000 0.310 145 S C -1.336 172.916 174.600 -0.580 0.000 1.128 145 S CA -0.416 57.624 58.200 -0.267 0.000 0.931 145 S CB 1.333 64.497 63.200 -0.061 0.000 1.177 145 S HN 0.626 nan 8.310 nan 0.000 0.530 146 Y N 1.483 121.707 120.300 -0.126 0.000 2.480 146 Y HA 0.444 4.993 4.550 -0.003 0.000 0.356 146 Y C 1.139 176.877 175.900 -0.271 0.000 0.922 146 Y CA -0.011 57.916 58.100 -0.289 0.000 1.146 146 Y CB 0.488 38.667 38.460 -0.468 0.000 1.185 146 Y HN 1.004 nan 8.280 nan 0.000 0.624 147 G N 1.257 110.003 108.800 -0.090 0.000 2.596 147 G HA2 -0.500 3.458 3.960 -0.004 0.000 0.304 147 G HA3 -0.500 3.458 3.960 -0.004 0.000 0.304 147 G C 1.301 176.193 174.900 -0.013 0.000 1.189 147 G CA 0.999 46.066 45.100 -0.055 0.000 0.986 147 G HN 0.495 nan 8.290 nan 0.000 0.548 148 R N 0.371 120.873 120.500 0.003 0.000 2.091 148 R HA 0.024 4.361 4.340 -0.004 0.000 0.238 148 R C 1.933 178.257 176.300 0.039 0.000 1.136 148 R CA 1.675 57.788 56.100 0.022 0.000 0.959 148 R CB -1.023 29.297 30.300 0.033 0.000 0.856 148 R HN 0.863 nan 8.270 nan 0.000 0.437 149 c N 2.740 121.379 118.600 0.064 0.000 2.663 149 c HA 0.112 4.680 4.570 -0.004 0.000 0.398 149 c C -0.095 174.054 174.090 0.098 0.000 1.356 149 c CA -0.993 55.392 56.329 0.094 0.000 1.629 149 c CB -1.272 41.332 42.510 0.156 0.000 2.402 149 c HN 0.565 nan 8.230 nan 0.000 0.598 153 V N 2.569 122.553 119.914 0.118 0.000 2.588 153 V HA 0.497 4.614 4.120 -0.004 0.000 0.304 153 V C -0.559 175.366 176.094 -0.281 0.000 1.042 153 V CA -0.767 61.490 62.300 -0.071 0.000 0.877 153 V CB 1.991 33.665 31.823 -0.248 0.000 0.996 153 V HN 0.651 nan 8.190 nan 0.000 0.425 154 N N 3.480 122.007 118.700 -0.289 0.000 2.518 154 N HA 0.366 5.103 4.740 -0.004 0.000 0.254 154 N C 0.289 175.563 175.510 -0.393 0.000 0.979 154 N CA -0.375 52.482 53.050 -0.322 0.000 0.930 154 N CB 1.194 39.482 38.487 -0.332 0.000 1.152 154 N HN 0.473 nan 8.380 nan 0.000 0.505 155 F N 2.464 122.361 119.950 -0.088 0.000 2.163 155 F HA 0.003 4.527 4.527 -0.005 0.000 0.297 155 F C 2.012 177.672 175.800 -0.233 0.000 1.094 155 F CA 0.736 58.676 58.000 -0.100 0.000 1.290 155 F CB 0.195 39.239 39.000 0.074 0.000 1.017 155 F HN 0.341 nan 8.300 nan 0.000 0.483 156 K N 0.335 120.746 120.400 0.020 0.000 2.097 156 K HA -0.149 4.168 4.320 -0.004 0.000 0.206 156 K C 1.814 178.314 176.600 -0.167 0.000 1.049 156 K CA 1.276 57.528 56.287 -0.059 0.000 0.933 156 K CB -0.407 32.065 32.500 -0.046 0.000 0.717 156 K HN 0.306 nan 8.250 nan 0.000 0.442 157 Q N -0.079 119.577 119.800 -0.241 0.000 2.425 157 Q HA 0.147 4.485 4.340 -0.004 0.000 0.204 157 Q C -0.631 175.124 176.000 -0.409 0.000 0.933 157 Q CA -0.073 55.562 55.803 -0.279 0.000 0.939 157 Q CB 0.349 28.920 28.738 -0.279 0.000 1.044 157 Q HN 0.171 nan 8.270 nan 0.000 0.513 158 R N 1.549 121.628 120.500 -0.702 0.000 3.205 158 R HA -0.192 4.145 4.340 -0.004 0.000 0.249 158 R C -0.812 174.979 176.300 -0.849 0.000 0.937 158 R CA 0.922 56.194 56.100 -1.379 0.000 0.641 158 R CB -1.932 27.863 30.300 -0.841 0.000 1.114 158 R HN 0.298 nan 8.270 nan 0.000 0.451 159 K N -1.766 118.296 120.400 -0.563 0.000 2.536 159 K HA 0.738 5.055 4.320 -0.004 0.000 0.269 159 K C -0.411 176.257 176.600 0.113 0.000 0.965 159 K CA -0.905 55.325 56.287 -0.095 0.000 0.860 159 K CB 2.338 34.852 32.500 0.023 0.000 1.423 159 K HN 0.028 nan 8.250 nan 0.000 0.438 163 P HA 0.181 nan 4.420 nan 0.000 0.274 163 P C 0.601 177.668 177.300 -0.388 0.000 1.246 163 P CA -0.123 62.846 63.100 -0.218 0.000 0.795 163 P CB 0.595 32.224 31.700 -0.117 0.000 1.006 164 D N 0.865 121.071 120.400 -0.324 0.000 2.190 164 D HA -0.185 4.452 4.640 -0.004 0.000 0.200 164 D C 1.707 177.776 176.300 -0.384 0.000 0.992 164 D CA 1.230 54.998 54.000 -0.386 0.000 0.854 164 D CB -0.185 40.622 40.800 0.013 0.000 0.936 164 D HN 0.534 nan 8.370 nan 0.000 0.462 165 R N 0.596 120.938 120.500 -0.263 0.000 2.237 165 R HA 0.112 4.449 4.340 -0.004 0.000 0.219 165 R C 1.696 177.772 176.300 -0.372 0.000 1.080 165 R CA 1.290 57.257 56.100 -0.223 0.000 0.995 165 R CB -0.028 30.177 30.300 -0.158 0.000 0.875 165 R HN 0.084 nan 8.270 nan 0.000 0.462 166 A N 1.189 123.678 122.820 -0.552 0.000 2.108 166 A HA 0.191 4.509 4.320 -0.004 0.000 0.206 166 A C 1.888 179.118 177.584 -0.590 0.000 1.212 166 A CA -0.289 51.292 52.037 -0.760 0.000 0.843 166 A CB 0.057 18.447 19.000 -1.017 0.000 0.902 166 A HN 0.215 nan 8.150 nan 0.000 0.477 167 R N 0.055 120.061 120.500 -0.823 0.000 2.119 167 R HA -0.182 4.156 4.340 -0.004 0.000 0.246 167 R C 2.215 178.249 176.300 -0.443 0.000 1.146 167 R CA 1.529 57.014 56.100 -1.024 0.000 0.962 167 R CB -0.639 28.398 30.300 -2.105 0.000 0.863 167 R HN 0.493 nan 8.270 nan 0.000 0.442 168 G N 0.034 108.629 108.800 -0.341 0.000 2.433 168 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.216 168 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.216 168 G C 1.455 176.406 174.900 0.086 0.000 1.186 168 G CA 0.830 45.937 45.100 0.011 0.000 0.779 168 G HN 0.338 nan 8.290 nan 0.000 0.543 169 S N 0.066 115.820 115.700 0.091 0.000 2.382 169 S HA -0.041 4.426 4.470 -0.004 0.000 0.228 169 S C 2.428 177.182 174.600 0.256 0.000 1.027 169 S CA 0.996 59.322 58.200 0.210 0.000 0.991 169 S CB -0.289 63.137 63.200 0.376 0.000 0.823 169 S HN 0.361 nan 8.310 nan 0.000 0.469 170 I N 1.457 122.168 120.570 0.235 0.000 2.226 170 I HA -0.198 3.969 4.170 -0.004 0.000 0.245 170 I C 2.752 179.065 176.117 0.326 0.000 1.100 170 I CA 1.148 62.605 61.300 0.263 0.000 1.374 170 I CB -0.563 37.427 38.000 -0.017 0.000 1.057 170 I HN 0.366 nan 8.210 nan 0.000 0.413 171 A N 0.711 123.685 122.820 0.257 0.000 1.845 171 A HA -0.253 4.065 4.320 -0.004 0.000 0.215 171 A C 2.396 180.072 177.584 0.152 0.000 1.195 171 A CA 1.811 53.979 52.037 0.219 0.000 0.616 171 A CB -0.720 18.430 19.000 0.250 0.000 0.832 171 A HN 0.265 nan 8.150 nan 0.000 0.443 172 R N -1.137 119.449 120.500 0.143 0.000 2.117 172 R HA -0.121 4.216 4.340 -0.004 0.000 0.243 172 R C 2.254 178.634 176.300 0.132 0.000 1.143 172 R CA 2.035 58.198 56.100 0.106 0.000 0.968 172 R CB -0.480 29.916 30.300 0.159 0.000 0.863 172 R HN 0.609 nan 8.270 nan 0.000 0.444 173 T N -0.673 114.011 114.554 0.218 0.000 2.770 173 T HA -0.106 4.241 4.350 -0.004 0.000 0.263 173 T C 1.268 176.146 174.700 0.297 0.000 1.039 173 T CA 1.138 63.400 62.100 0.271 0.000 1.142 173 T CB -0.325 68.701 68.868 0.265 0.000 0.868 173 T HN 0.221 nan 8.240 nan 0.000 0.435 174 Y N 0.952 121.358 120.300 0.176 0.000 2.165 174 Y HA -0.071 4.479 4.550 0.000 0.000 0.286 174 Y C 2.181 178.072 175.900 -0.015 0.000 1.155 174 Y CA 0.701 58.905 58.100 0.173 0.000 1.164 174 Y CB -0.503 38.062 38.460 0.175 0.000 0.978 174 Y HN 0.078 nan 8.280 nan 0.000 0.513 175 L N -1.210 119.979 121.223 -0.057 0.000 2.046 175 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 175 L C 1.162 177.790 176.870 -0.404 0.000 1.077 175 L CA 1.193 55.721 54.840 -0.520 0.000 0.747 175 L CB -1.463 39.847 42.059 -1.248 0.000 0.896 175 L HN 0.252 nan 8.230 nan 0.000 0.432 179 Q N 1.559 121.181 119.800 -0.296 0.000 2.046 179 Q HA -0.073 4.264 4.340 -0.004 0.000 0.200 179 Q C 1.959 177.819 176.000 -0.234 0.000 0.975 179 Q CA 2.071 57.778 55.803 -0.160 0.000 0.836 179 Q CB -0.228 28.533 28.738 0.038 0.000 0.896 179 Q HN 0.587 nan 8.270 nan 0.000 0.428 180 E N -0.281 119.674 120.200 -0.407 0.000 2.077 180 E HA -0.187 4.161 4.350 -0.004 0.000 0.193 180 E C 0.472 176.667 176.600 -0.674 0.000 0.989 180 E CA 1.546 57.559 56.400 -0.645 0.000 0.800 180 E CB -0.128 28.872 29.700 -1.167 0.000 0.746 180 E HN 0.595 nan 8.360 nan 0.000 0.452 181 Y N -0.827 119.391 120.300 -0.138 0.000 2.607 181 Y HA 0.376 4.920 4.550 -0.010 0.000 0.266 181 Y C 0.863 176.807 175.900 0.073 0.000 1.178 181 Y CA -0.111 57.989 58.100 -0.001 0.000 1.226 181 Y CB 0.836 39.333 38.460 0.062 0.000 1.144 181 Y HN 0.116 nan 8.280 nan 0.000 0.528 182 G N 2.011 110.833 108.800 0.038 0.000 2.334 182 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.279 182 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.279 182 G C -0.489 174.500 174.900 0.147 0.000 0.918 182 G CA 0.561 45.678 45.100 0.028 0.000 1.314 182 G HN 0.473 nan 8.290 nan 0.000 0.463 183 F N -1.048 118.935 119.950 0.054 0.000 2.569 183 F HA 0.789 5.312 4.527 -0.007 0.000 0.312 183 F C -0.493 175.346 175.800 0.064 0.000 1.109 183 F CA -2.384 55.652 58.000 0.060 0.000 0.919 183 F CB 1.701 40.754 39.000 0.089 0.000 1.211 183 F HN 0.162 nan 8.300 nan 0.000 0.446 184 Q N 3.302 123.227 119.800 0.209 0.000 2.304 184 Q HA 0.483 4.820 4.340 -0.004 0.000 0.260 184 Q C -1.085 175.058 176.000 0.238 0.000 0.965 184 Q CA -0.040 55.834 55.803 0.120 0.000 0.898 184 Q CB 0.969 29.763 28.738 0.093 0.000 1.196 184 Q HN 0.867 nan 8.270 nan 0.000 0.402 185 L N 1.993 123.303 121.223 0.145 0.000 2.421 185 L HA 0.430 4.768 4.340 -0.004 0.000 0.263 185 L C 0.546 177.511 176.870 0.158 0.000 1.122 185 L CA -0.726 54.246 54.840 0.221 0.000 0.804 185 L CB 1.271 43.427 42.059 0.163 0.000 1.150 185 L HN 0.833 nan 8.230 nan 0.000 0.457 186 S N 0.532 116.331 115.700 0.166 0.000 2.596 186 S HA 0.040 4.507 4.470 -0.004 0.000 0.260 186 S C 0.910 175.551 174.600 0.069 0.000 1.336 186 S CA -0.269 58.001 58.200 0.115 0.000 0.993 186 S CB 0.933 64.202 63.200 0.116 0.000 0.923 186 S HN 0.707 nan 8.310 nan 0.000 0.567 187 K N 0.856 121.286 120.400 0.050 0.000 2.002 187 K HA -0.234 4.083 4.320 -0.004 0.000 0.209 187 K C 2.516 179.121 176.600 0.008 0.000 1.048 187 K CA 1.994 58.297 56.287 0.026 0.000 0.930 187 K CB -0.489 32.025 32.500 0.024 0.000 0.714 187 K HN 0.881 nan 8.250 nan 0.000 0.438 188 Q N 0.082 119.887 119.800 0.009 0.000 2.030 188 Q HA -0.230 4.107 4.340 -0.004 0.000 0.204 188 Q C 2.169 178.137 176.000 -0.052 0.000 0.986 188 Q CA 1.277 57.069 55.803 -0.017 0.000 0.843 188 Q CB -0.431 28.305 28.738 -0.003 0.000 0.904 188 Q HN 0.206 nan 8.270 nan 0.000 0.420 189 Q N 0.625 120.409 119.800 -0.027 0.000 2.045 189 Q HA -0.274 4.064 4.340 -0.004 0.000 0.206 189 Q C 2.212 178.163 176.000 -0.082 0.000 0.991 189 Q CA 2.248 58.016 55.803 -0.058 0.000 0.851 189 Q CB -0.433 28.331 28.738 0.043 0.000 0.911 189 Q HN 0.547 nan 8.270 nan 0.000 0.418 190 Q N 0.669 120.454 119.800 -0.025 0.000 2.077 190 Q HA -0.209 4.128 4.340 -0.004 0.000 0.206 190 Q C 2.012 177.972 176.000 -0.066 0.000 0.989 190 Q CA 1.952 57.736 55.803 -0.032 0.000 0.853 190 Q CB -0.346 28.388 28.738 -0.007 0.000 0.907 190 Q HN 0.273 nan 8.270 nan 0.000 0.418 191 Q N -0.232 119.527 119.800 -0.068 0.000 2.050 191 Q HA -0.105 4.232 4.340 -0.004 0.000 0.202 191 Q C 0.741 176.654 176.000 -0.146 0.000 0.980 191 Q CA 0.790 56.547 55.803 -0.077 0.000 0.840 191 Q CB -0.476 28.228 28.738 -0.057 0.000 0.898 191 Q HN 0.424 nan 8.270 nan 0.000 0.424 195 A N 0.469 123.293 122.820 0.007 0.000 1.897 195 A HA -0.129 4.188 4.320 -0.004 0.000 0.215 195 A C 1.267 179.000 177.584 0.248 0.000 1.181 195 A CA 1.122 53.204 52.037 0.074 0.000 0.620 195 A CB -0.601 18.406 19.000 0.011 0.000 0.821 195 A HN 0.440 nan 8.150 nan 0.000 0.443 196 W N 0.647 122.010 121.300 0.105 0.000 2.402 196 W HA -0.104 4.553 4.660 -0.006 0.000 0.286 196 W C 2.101 178.746 176.519 0.211 0.000 1.221 196 W CA 0.950 58.418 57.345 0.205 0.000 1.257 196 W CB -1.064 28.433 29.460 0.062 0.000 1.120 196 W HN 0.548 nan 8.180 nan 0.000 0.551 197 N N 0.994 119.892 118.700 0.330 0.000 2.120 197 N HA -0.215 4.522 4.740 -0.004 0.000 0.188 197 N C 1.675 177.306 175.510 0.202 0.000 1.024 197 N CA 2.106 55.296 53.050 0.233 0.000 0.852 197 N CB -0.467 38.118 38.487 0.164 0.000 1.003 197 N HN 0.156 nan 8.380 nan 0.000 0.424 198 K N -0.735 119.768 120.400 0.173 0.000 2.228 198 K HA 0.135 4.452 4.320 -0.004 0.000 0.202 198 K C 1.629 178.280 176.600 0.085 0.000 1.051 198 K CA 0.809 57.165 56.287 0.116 0.000 0.960 198 K CB 0.023 32.576 32.500 0.088 0.000 0.743 198 K HN 0.062 nan 8.250 nan 0.000 0.458 199 S N -0.274 115.497 115.700 0.119 0.000 2.414 199 S HA -0.003 4.465 4.470 -0.004 0.000 0.227 199 S C -0.313 174.117 174.600 -0.283 0.000 1.022 199 S CA 0.522 58.676 58.200 -0.077 0.000 0.958 199 S CB 0.027 63.178 63.200 -0.082 0.000 0.797 199 S HN 0.237 nan 8.310 nan 0.000 0.493 200 Y N 2.298 122.626 120.300 0.048 0.000 2.712 200 Y HA 0.385 4.933 4.550 -0.004 0.000 0.328 200 Y C -2.402 173.517 175.900 0.032 0.000 0.995 200 Y CA -3.211 54.894 58.100 0.008 0.000 1.283 200 Y CB 0.341 38.769 38.460 -0.053 0.000 1.092 200 Y HN 0.091 nan 8.280 nan 0.000 0.519 201 P HA 0.008 nan 4.420 nan 0.000 0.269 201 P C 0.069 177.429 177.300 0.101 0.000 1.217 201 P CA -0.097 63.060 63.100 0.095 0.000 0.783 201 P CB 1.460 33.192 31.700 0.054 0.000 0.898 202 V N -0.728 119.236 119.914 0.084 0.000 2.740 202 V HA 0.213 4.330 4.120 -0.004 0.000 0.303 202 V C 0.214 176.345 176.094 0.062 0.000 1.054 202 V CA -0.248 62.094 62.300 0.070 0.000 1.106 202 V CB -0.090 31.761 31.823 0.046 0.000 0.957 202 V HN 0.672 nan 8.190 nan 0.000 0.486 203 D N 1.917 122.358 120.400 0.069 0.000 2.494 203 D HA 0.320 4.957 4.640 -0.004 0.000 0.259 203 D C 0.709 177.051 176.300 0.069 0.000 1.109 203 D CA -0.558 53.490 54.000 0.081 0.000 1.040 203 D CB 1.036 41.907 40.800 0.119 0.000 1.175 203 D HN 0.587 nan 8.370 nan 0.000 0.584 204 E N -0.594 119.661 120.200 0.093 0.000 2.049 204 E HA -0.181 4.166 4.350 -0.004 0.000 0.198 204 E C 1.600 178.257 176.600 0.094 0.000 1.007 204 E CA 1.306 57.759 56.400 0.089 0.000 0.809 204 E CB -0.199 29.570 29.700 0.115 0.000 0.749 204 E HN 0.610 nan 8.360 nan 0.000 0.450 205 W N 1.968 123.246 121.300 -0.037 0.000 2.318 205 W HA -0.287 4.368 4.660 -0.008 0.000 0.313 205 W C 1.766 178.196 176.519 -0.148 0.000 1.221 205 W CA 1.556 58.805 57.345 -0.160 0.000 1.266 205 W CB -0.104 29.171 29.460 -0.307 0.000 1.150 205 W HN 0.153 nan 8.180 nan 0.000 0.496 206 E N -0.179 119.813 120.200 -0.347 0.000 2.070 206 E HA -0.277 4.071 4.350 -0.004 0.000 0.197 206 E C 2.229 178.610 176.600 -0.366 0.000 1.004 206 E CA 2.253 58.410 56.400 -0.406 0.000 0.805 206 E CB -0.433 29.200 29.700 -0.112 0.000 0.744 206 E HN 0.247 nan 8.360 nan 0.000 0.451 207 c N -0.037 118.438 118.600 -0.209 0.000 2.432 207 c HA -0.122 4.446 4.570 -0.004 0.000 0.277 207 c C 2.856 176.828 174.090 -0.197 0.000 1.249 207 c CA 1.287 57.530 56.329 -0.143 0.000 1.725 207 c CB -1.084 41.388 42.510 -0.065 0.000 2.028 207 c HN 0.537 nan 8.230 nan 0.000 0.477 208 T N 0.278 114.687 114.554 -0.242 0.000 2.684 208 T HA -0.227 4.120 4.350 -0.004 0.000 0.267 208 T C 1.988 176.426 174.700 -0.437 0.000 1.036 208 T CA 1.611 63.570 62.100 -0.235 0.000 1.148 208 T CB -0.357 68.453 68.868 -0.097 0.000 0.863 208 T HN 0.572 nan 8.240 nan 0.000 0.436 209 R N 0.863 120.820 120.500 -0.906 0.000 2.081 209 R HA -0.160 4.178 4.340 -0.004 0.000 0.235 209 R C 2.237 178.254 176.300 -0.472 0.000 1.131 209 R CA 2.041 57.559 56.100 -0.969 0.000 0.960 209 R CB -0.414 28.981 30.300 -1.507 0.000 0.856 209 R HN 0.358 nan 8.270 nan 0.000 0.436 210 D N 0.228 120.431 120.400 -0.328 0.000 2.097 210 D HA -0.179 4.459 4.640 -0.004 0.000 0.195 210 D C 1.327 177.558 176.300 -0.115 0.000 0.989 210 D CA 1.708 55.647 54.000 -0.102 0.000 0.827 210 D CB -0.183 40.614 40.800 -0.005 0.000 0.966 210 D HN 0.204 nan 8.370 nan 0.000 0.456 211 D N -0.477 119.866 120.400 -0.096 0.000 2.117 211 D HA -0.093 4.545 4.640 -0.004 0.000 0.197 211 D C 2.266 178.470 176.300 -0.159 0.000 0.987 211 D CA 0.728 54.687 54.000 -0.068 0.000 0.829 211 D CB -0.137 40.656 40.800 -0.011 0.000 0.961 211 D HN 0.237 nan 8.370 nan 0.000 0.460 212 R N 0.019 120.412 120.500 -0.178 0.000 2.081 212 R HA -0.020 4.317 4.340 -0.004 0.000 0.235 212 R C 2.510 178.681 176.300 -0.215 0.000 1.131 212 R CA 0.695 56.693 56.100 -0.169 0.000 0.960 212 R CB -0.225 29.981 30.300 -0.156 0.000 0.856 212 R HN 0.254 nan 8.270 nan 0.000 0.436 213 I N 0.404 120.800 120.570 -0.290 0.000 2.315 213 I HA -0.234 3.933 4.170 -0.004 0.000 0.248 213 I C 2.570 178.478 176.117 -0.348 0.000 1.117 213 I CA 1.024 62.096 61.300 -0.380 0.000 1.404 213 I CB -0.369 37.227 38.000 -0.673 0.000 1.071 213 I HN 0.198 nan 8.210 nan 0.000 0.419 214 A N 0.807 123.402 122.820 -0.375 0.000 1.883 214 A HA -0.260 4.057 4.320 -0.004 0.000 0.217 214 A C 2.224 179.653 177.584 -0.259 0.000 1.186 214 A CA 1.852 53.622 52.037 -0.445 0.000 0.624 214 A CB -0.430 17.934 19.000 -1.060 0.000 0.822 214 A HN 0.202 nan 8.150 nan 0.000 0.444 215 K N -0.067 120.212 120.400 -0.202 0.000 2.057 215 K HA -0.014 4.303 4.320 -0.004 0.000 0.207 215 K C 1.648 178.182 176.600 -0.109 0.000 1.049 215 K CA 1.608 57.822 56.287 -0.122 0.000 0.931 215 K CB -0.405 32.039 32.500 -0.094 0.000 0.714 215 K HN 0.626 nan 8.250 nan 0.000 0.440 216 I N -0.456 120.035 120.570 -0.132 0.000 2.333 216 I HA -0.174 3.993 4.170 -0.004 0.000 0.246 216 I C 2.383 178.437 176.117 -0.105 0.000 1.106 216 I CA 1.029 62.260 61.300 -0.114 0.000 1.411 216 I CB -0.052 37.869 38.000 -0.131 0.000 1.082 216 I HN 0.207 nan 8.210 nan 0.000 0.420 217 Q N 0.312 120.035 119.800 -0.128 0.000 2.391 217 Q HA 0.086 4.423 4.340 -0.004 0.000 0.211 217 Q C 1.498 177.464 176.000 -0.057 0.000 0.908 217 Q CA 0.815 56.562 55.803 -0.092 0.000 0.920 217 Q CB 0.725 29.387 28.738 -0.126 0.000 1.056 217 Q HN 0.538 nan 8.270 nan 0.000 0.523 218 G N 1.474 110.226 108.800 -0.080 0.000 2.217 218 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.246 218 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.246 218 G C -0.163 174.718 174.900 -0.032 0.000 0.990 218 G CA 0.301 45.371 45.100 -0.049 0.000 0.627 218 G HN 0.517 nan 8.290 nan 0.000 0.522 219 N N -0.248 118.437 118.700 -0.026 0.000 2.229 219 N HA 0.463 5.200 4.740 -0.004 0.000 0.298 219 N C -1.057 174.484 175.510 0.050 0.000 1.114 219 N CA -0.761 52.317 53.050 0.047 0.000 0.776 219 N CB 1.141 39.700 38.487 0.121 0.000 1.501 219 N HN 0.215 nan 8.380 nan 0.000 0.474 220 H N 0.305 119.425 119.070 0.083 0.000 2.508 220 H HA 0.193 4.750 4.556 0.001 0.000 0.344 220 H C -0.371 174.830 175.328 -0.211 0.000 1.192 220 H CA -0.410 55.648 56.048 0.016 0.000 1.290 220 H CB 1.470 31.211 29.762 -0.035 0.000 1.571 220 H HN 0.657 nan 8.280 nan 0.000 0.555 221 N N 2.334 120.796 118.700 -0.396 0.000 2.437 221 N HA 0.071 4.809 4.740 -0.004 0.000 0.243 221 N C -1.931 173.526 175.510 -0.088 0.000 1.041 221 N CA -1.664 51.054 53.050 -0.553 0.000 0.940 221 N CB 1.183 39.157 38.487 -0.855 0.000 1.133 221 N HN 0.183 nan 8.380 nan 0.000 0.506 222 P HA -0.184 nan 4.420 nan 0.000 0.216 222 P C 0.371 177.525 177.300 -0.243 0.000 1.154 222 P CA 1.418 64.409 63.100 -0.182 0.000 0.865 222 P CB 0.034 31.526 31.700 -0.347 0.000 0.789 223 F N -1.895 118.065 119.950 0.016 0.000 2.546 223 F HA -0.094 4.429 4.527 -0.007 0.000 0.298 223 F C 2.071 177.874 175.800 0.005 0.000 1.120 223 F CA 0.686 58.700 58.000 0.023 0.000 1.456 223 F CB -0.875 38.161 39.000 0.060 0.000 1.088 223 F HN -0.194 nan 8.300 nan 0.000 0.572 224 V N -1.057 118.916 119.914 0.098 0.000 2.627 224 V HA -0.136 3.981 4.120 -0.004 0.000 0.239 224 V C 2.207 178.296 176.094 -0.009 0.000 1.077 224 V CA 0.964 63.288 62.300 0.039 0.000 1.103 224 V CB -0.587 31.234 31.823 -0.003 0.000 0.802 224 V HN 0.180 nan 8.190 nan 0.000 0.482 225 Q N 0.198 119.976 119.800 -0.037 0.000 2.248 225 Q HA -0.307 4.030 4.340 -0.004 0.000 0.208 225 Q C 2.257 178.200 176.000 -0.096 0.000 0.984 225 Q CA 1.894 57.643 55.803 -0.090 0.000 0.875 225 Q CB -0.134 28.501 28.738 -0.171 0.000 0.910 225 Q HN 0.690 nan 8.270 nan 0.000 0.433 226 Q N -0.498 119.251 119.800 -0.084 0.000 2.297 226 Q HA -0.125 4.212 4.340 -0.004 0.000 0.208 226 Q C 0.637 176.612 176.000 -0.042 0.000 0.981 226 Q CA 1.566 57.322 55.803 -0.078 0.000 0.876 226 Q CB 0.191 28.877 28.738 -0.086 0.000 0.921 226 Q HN 0.296 nan 8.270 nan 0.000 0.446 227 S N -1.160 114.527 115.700 -0.022 0.000 2.629 227 S HA 0.216 4.683 4.470 -0.004 0.000 0.236 227 S C 0.003 174.594 174.600 -0.014 0.000 1.010 227 S CA -0.584 57.612 58.200 -0.007 0.000 0.981 227 S CB 0.577 63.789 63.200 0.019 0.000 0.919 227 S HN 0.254 nan 8.310 nan 0.000 0.514 228 c N 0.000 118.581 118.600 -0.031 0.000 2.653 228 c HA 0.000 4.567 4.570 -0.004 0.000 0.325 228 c CA 0.000 56.309 56.329 -0.033 0.000 1.963 228 c CB 0.000 42.487 42.510 -0.038 0.000 2.134 228 c HN 0.000 nan 8.230 nan 0.000 0.568