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 3anq_1_A DATA FIRST_RESID 134 DATA SEQUENCE KVYNDGYDDD NYDYIVKNGE KWMDRYEIDS LIGKGSFGQV VKAYDRVEQE DATA SEQUENCE WVAIKIIKNK KAFLNQAQIE VRLLELMNKH DTEMKYYIVH LKRHFMFRNH DATA SEQUENCE LCLVFEMLSY NLYDLLRNTN FRGVSLNLTR KFAQQMCTAL LFLATPELSI DATA SEQUENCE IHCDLKPENI LLCNPKRSAI KIVDFGSSCQ LGQRIYQXIQ SRFYRSPEVL DATA SEQUENCE LGMPYDLAID MWSLGCILVE MHTGEPLFSG ANEVDQMNKI VEVLGIPPAH DATA SEQUENCE ILDQAPKARK FFEKLPDGTW NLKKXXXXXR EYKPPGTRKL HNILGVETGG DATA SEQUENCE PGGRRAGESG HTVADYLKFK DLILRMLDYD PKTRIQPYYA LQHSFFKK 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 134 K HA 0.000 nan 4.320 nan 0.000 0.191 134 K C 0.000 176.335 176.600 -0.441 0.000 0.988 134 K CA 0.000 56.126 56.287 -0.269 0.000 0.838 134 K CB 0.000 32.348 32.500 -0.254 0.000 1.064 135 V N 1.890 121.443 119.914 -0.602 0.000 3.040 135 V HA 0.939 5.135 4.120 0.127 0.000 0.312 135 V C -1.787 173.813 176.094 -0.824 0.000 1.115 135 V CA -0.836 61.112 62.300 -0.585 0.000 0.998 135 V CB 1.942 33.607 31.823 -0.264 0.000 1.042 135 V HN 0.944 nan 8.190 nan 0.000 0.433 136 Y N 3.398 123.686 120.300 -0.019 0.000 2.376 136 Y HA 0.481 5.107 4.550 0.127 0.000 0.340 136 Y C 0.611 176.533 175.900 0.037 0.000 0.965 136 Y CA -0.686 57.422 58.100 0.013 0.000 1.078 136 Y CB 1.245 39.715 38.460 0.017 0.000 1.193 136 Y HN 0.845 nan 8.280 nan 0.000 0.452 137 N N 2.560 121.366 118.700 0.177 0.000 2.667 137 N HA -0.241 4.575 4.740 0.127 0.000 0.263 137 N C -0.741 174.850 175.510 0.134 0.000 1.038 137 N CA 1.271 54.420 53.050 0.165 0.000 0.749 137 N CB -1.091 37.529 38.487 0.222 0.000 0.892 137 N HN 0.792 nan 8.380 nan 0.000 0.546 138 D N -0.809 119.605 120.400 0.023 0.000 2.882 138 D HA -0.164 4.552 4.640 0.127 0.000 0.229 138 D C 1.255 177.399 176.300 -0.260 0.000 1.167 138 D CA 2.636 56.586 54.000 -0.084 0.000 0.759 138 D CB -1.345 39.441 40.800 -0.023 0.000 1.088 138 D HN 1.141 nan 8.370 nan 0.000 0.425 139 G N -2.207 106.490 108.800 -0.171 0.000 2.175 139 G HA2 -0.445 3.591 3.960 0.127 0.000 0.244 139 G HA3 -0.445 3.591 3.960 0.127 0.000 0.244 139 G C 0.795 175.564 174.900 -0.217 0.000 0.982 139 G CA 0.308 45.280 45.100 -0.214 0.000 0.641 139 G HN 0.423 nan 8.290 nan 0.000 0.527 140 Y N 1.319 121.611 120.300 -0.014 0.000 2.475 140 Y HA 0.264 4.890 4.550 0.127 0.000 0.289 140 Y C 1.295 177.123 175.900 -0.119 0.000 1.121 140 Y CA 0.726 58.764 58.100 -0.103 0.000 1.257 140 Y CB 0.263 38.732 38.460 0.014 0.000 1.026 140 Y HN 0.219 nan 8.280 nan 0.000 0.555 141 D N -0.269 120.253 120.400 0.203 0.000 2.272 141 D HA 0.180 4.896 4.640 0.127 0.000 0.247 141 D C -0.389 175.995 176.300 0.139 0.000 0.990 141 D CA -0.549 53.572 54.000 0.202 0.000 0.931 141 D CB 1.180 42.155 40.800 0.292 0.000 1.195 141 D HN 0.068 nan 8.370 nan 0.000 0.477 142 D N -1.535 118.885 120.400 0.034 0.000 2.511 142 D HA 0.090 4.806 4.640 0.127 0.000 0.276 142 D C 0.519 176.605 176.300 -0.356 0.000 1.220 142 D CA -0.449 53.520 54.000 -0.052 0.000 1.077 142 D CB 0.206 40.964 40.800 -0.070 0.000 1.126 142 D HN 0.279 nan 8.370 nan 0.000 0.583 143 D N -2.263 117.807 120.400 -0.550 0.000 2.363 143 D HA -0.106 4.610 4.640 0.127 0.000 0.226 143 D C 0.464 176.284 176.300 -0.799 0.000 1.020 143 D CA 0.193 53.584 54.000 -1.015 0.000 0.892 143 D CB -0.568 39.831 40.800 -0.668 0.000 0.900 143 D HN 0.293 nan 8.370 nan 0.000 0.531 144 N N -0.713 117.644 118.700 -0.572 0.000 2.275 144 N HA -0.000 4.816 4.740 0.127 0.000 0.236 144 N C -0.602 174.658 175.510 -0.416 0.000 1.154 144 N CA -0.606 52.106 53.050 -0.564 0.000 0.866 144 N CB -0.370 37.961 38.487 -0.260 0.000 1.093 144 N HN 0.072 nan 8.380 nan 0.000 0.515 145 Y N -2.742 117.521 120.300 -0.062 0.000 4.916 145 Y HA -0.289 4.336 4.550 0.126 0.000 0.247 145 Y C -0.176 175.818 175.900 0.156 0.000 0.962 145 Y CA 0.348 58.475 58.100 0.045 0.000 1.933 145 Y CB -2.345 36.155 38.460 0.067 0.000 1.451 145 Y HN 0.234 nan 8.280 nan 0.000 0.539 146 D N -0.041 120.463 120.400 0.173 0.000 2.304 146 D HA 0.198 4.914 4.640 0.127 0.000 0.247 146 D C -0.078 176.338 176.300 0.193 0.000 1.089 146 D CA -0.420 53.676 54.000 0.160 0.000 0.910 146 D CB 0.466 41.282 40.800 0.026 0.000 1.199 146 D HN 0.193 nan 8.370 nan 0.000 0.426 147 Y N 1.856 122.104 120.300 -0.085 0.000 2.377 147 Y HA 0.240 4.866 4.550 0.127 0.000 0.330 147 Y C 0.200 176.127 175.900 0.045 0.000 1.108 147 Y CA -0.289 57.748 58.100 -0.105 0.000 1.308 147 Y CB 0.310 38.500 38.460 -0.450 0.000 1.216 147 Y HN 0.255 nan 8.280 nan 0.000 0.518 148 I N 7.494 127.830 120.570 -0.390 0.000 2.406 148 I HA 0.044 4.290 4.170 0.127 0.000 0.293 148 I C -0.478 175.558 176.117 -0.135 0.000 1.101 148 I CA -0.182 61.001 61.300 -0.195 0.000 1.334 148 I CB 0.106 38.013 38.000 -0.155 0.000 1.421 148 I HN 0.335 nan 8.210 nan 0.000 0.513 149 V N 7.897 127.899 119.914 0.148 0.000 2.508 149 V HA 0.097 4.293 4.120 0.127 0.000 0.281 149 V C 0.332 176.555 176.094 0.215 0.000 1.041 149 V CA -0.167 62.320 62.300 0.310 0.000 1.016 149 V CB 0.420 32.404 31.823 0.268 0.000 0.984 149 V HN 0.626 nan 8.190 nan 0.000 0.478 150 K N 4.258 124.826 120.400 0.280 0.000 2.450 150 K HA 0.410 4.806 4.320 0.127 0.000 0.257 150 K C -0.599 176.114 176.600 0.188 0.000 0.953 150 K CA -0.785 55.623 56.287 0.201 0.000 0.844 150 K CB 1.125 33.750 32.500 0.208 0.000 1.103 150 K HN 0.536 nan 8.250 nan 0.000 0.429 151 N N 1.158 119.937 118.700 0.132 0.000 2.412 151 N HA 0.026 4.842 4.740 0.127 0.000 0.254 151 N C 1.251 176.824 175.510 0.106 0.000 1.232 151 N CA 1.505 54.620 53.050 0.107 0.000 0.880 151 N CB 0.725 39.262 38.487 0.082 0.000 1.076 151 N HN 0.898 nan 8.380 nan 0.000 0.458 152 G N 0.354 109.210 108.800 0.093 0.000 2.225 152 G HA2 -0.323 3.713 3.960 0.127 0.000 0.254 152 G HA3 -0.323 3.713 3.960 0.127 0.000 0.254 152 G C 0.175 175.136 174.900 0.102 0.000 0.988 152 G CA 0.420 45.572 45.100 0.087 0.000 0.625 152 G HN 0.713 nan 8.290 nan 0.000 0.527 153 E N 1.315 121.602 120.200 0.146 0.000 2.398 153 E HA 0.428 4.854 4.350 0.127 0.000 0.263 153 E C 0.496 177.181 176.600 0.142 0.000 1.046 153 E CA -0.017 56.516 56.400 0.223 0.000 0.908 153 E CB 0.215 30.154 29.700 0.398 0.000 0.963 153 E HN 0.543 nan 8.360 nan 0.000 0.431 154 K N 3.542 124.067 120.400 0.209 0.000 2.376 154 K HA 0.348 4.744 4.320 0.127 0.000 0.257 154 K C -1.314 175.483 176.600 0.329 0.000 0.939 154 K CA -0.906 55.459 56.287 0.129 0.000 0.809 154 K CB 1.070 33.615 32.500 0.076 0.000 1.121 154 K HN 0.280 nan 8.250 nan 0.000 0.425 155 W N 3.939 125.220 121.300 -0.031 0.000 2.438 155 W HA 0.332 5.068 4.660 0.126 0.000 0.324 155 W C 0.448 176.856 176.519 -0.185 0.000 1.119 155 W CA -1.803 55.415 57.345 -0.211 0.000 1.221 155 W CB 0.249 29.221 29.460 -0.813 0.000 1.253 155 W HN 0.735 nan 8.180 nan 0.000 0.555 156 M N 1.741 121.405 119.600 0.107 0.000 2.282 156 M HA -0.342 4.214 4.480 0.127 0.000 0.199 156 M C 0.365 176.643 176.300 -0.036 0.000 0.349 156 M CA 1.595 56.904 55.300 0.015 0.000 0.416 156 M CB -1.633 30.898 32.600 -0.114 0.000 1.366 156 M HN 0.548 nan 8.290 nan 0.000 0.907 157 D N -0.272 120.134 120.400 0.010 0.000 2.811 157 D HA -0.223 4.493 4.640 0.127 0.000 0.231 157 D C 0.795 177.024 176.300 -0.119 0.000 1.157 157 D CA 1.975 55.957 54.000 -0.030 0.000 0.716 157 D CB -0.130 40.654 40.800 -0.027 0.000 1.077 157 D HN 0.842 nan 8.370 nan 0.000 0.428 158 R N -1.607 118.780 120.500 -0.188 0.000 2.840 158 R HA 0.109 4.525 4.340 0.127 0.000 0.173 158 R C -0.154 175.851 176.300 -0.491 0.000 0.791 158 R CA -0.141 55.712 56.100 -0.411 0.000 1.069 158 R CB 0.448 30.352 30.300 -0.661 0.000 1.537 158 R HN 0.084 nan 8.270 nan 0.000 0.609 159 Y N 2.137 122.330 120.300 -0.179 0.000 2.342 159 Y HA 0.368 4.994 4.550 0.127 0.000 0.334 159 Y C -0.695 175.041 175.900 -0.273 0.000 1.067 159 Y CA -0.678 57.272 58.100 -0.250 0.000 1.128 159 Y CB 1.656 39.920 38.460 -0.327 0.000 1.200 159 Y HN 0.013 nan 8.280 nan 0.000 0.464 160 E N 4.054 124.220 120.200 -0.055 0.000 2.102 160 E HA 0.318 4.743 4.350 0.127 0.000 0.263 160 E C -0.896 175.667 176.600 -0.061 0.000 0.894 160 E CA -0.720 55.647 56.400 -0.055 0.000 0.746 160 E CB 1.220 30.928 29.700 0.012 0.000 1.129 160 E HN 0.389 nan 8.360 nan 0.000 0.416 161 I N 2.974 123.440 120.570 -0.174 0.000 2.587 161 I HA -0.047 4.199 4.170 0.127 0.000 0.284 161 I C 1.001 177.144 176.117 0.043 0.000 1.134 161 I CA 0.455 61.675 61.300 -0.135 0.000 1.410 161 I CB 0.337 38.225 38.000 -0.187 0.000 1.392 161 I HN 0.675 nan 8.210 nan 0.000 0.545 162 D N 4.599 125.073 120.400 0.124 0.000 2.355 162 D HA 0.021 4.737 4.640 0.127 0.000 0.233 162 D C 0.372 176.721 176.300 0.081 0.000 0.997 162 D CA 0.895 54.987 54.000 0.153 0.000 0.920 162 D CB 0.648 41.586 40.800 0.231 0.000 1.063 162 D HN 0.672 nan 8.370 nan 0.000 0.465 163 S N -1.224 114.512 115.700 0.060 0.000 2.636 163 S HA 0.380 4.926 4.470 0.127 0.000 0.268 163 S C -1.381 173.248 174.600 0.048 0.000 1.159 163 S CA -1.037 57.191 58.200 0.047 0.000 0.815 163 S CB 0.818 64.030 63.200 0.020 0.000 1.130 163 S HN 0.165 nan 8.310 nan 0.000 0.471 164 L N 1.702 122.957 121.223 0.053 0.000 2.367 164 L HA 0.570 4.986 4.340 0.127 0.000 0.275 164 L C 0.581 177.477 176.870 0.043 0.000 1.129 164 L CA -0.013 54.862 54.840 0.059 0.000 0.839 164 L CB 0.517 42.612 42.059 0.060 0.000 1.133 164 L HN 0.811 nan 8.230 nan 0.000 0.453 165 I N 0.600 121.201 120.570 0.051 0.000 4.442 165 I HA 0.610 4.856 4.170 0.127 0.000 0.331 165 I C 0.454 176.607 176.117 0.060 0.000 1.364 165 I CA -0.116 61.207 61.300 0.039 0.000 1.207 165 I CB 0.520 38.529 38.000 0.015 0.000 1.298 165 I HN 0.567 nan 8.210 nan 0.000 0.463 166 G N 1.279 110.130 108.800 0.085 0.000 2.755 166 G HA2 0.497 4.533 3.960 0.127 0.000 0.297 166 G HA3 0.497 4.533 3.960 0.127 0.000 0.297 166 G C -1.996 172.965 174.900 0.103 0.000 1.441 166 G CA -0.469 44.701 45.100 0.116 0.000 0.964 166 G HN -0.065 nan 8.290 nan 0.000 0.540 167 K N -0.312 120.115 120.400 0.046 0.000 2.435 167 K HA 0.889 5.285 4.320 0.127 0.000 0.251 167 K C -0.213 176.250 176.600 -0.228 0.000 0.954 167 K CA -0.333 55.889 56.287 -0.107 0.000 0.820 167 K CB 2.441 34.895 32.500 -0.078 0.000 1.292 167 K HN 1.196 nan 8.250 nan 0.000 0.436 168 G N -0.641 107.791 108.800 -0.614 0.000 2.495 168 G HA2 0.138 4.174 3.960 0.127 0.000 0.294 168 G HA3 0.138 4.174 3.960 0.127 0.000 0.294 168 G C 0.275 174.728 174.900 -0.744 0.000 1.397 168 G CA -0.075 44.609 45.100 -0.693 0.000 0.790 168 G HN 0.412 nan 8.290 nan 0.000 0.486 169 S N -0.698 114.760 115.700 -0.403 0.000 2.428 169 S HA -0.041 4.505 4.470 0.127 0.000 0.230 169 S C 2.093 176.287 174.600 -0.678 0.000 1.014 169 S CA 1.919 59.936 58.200 -0.305 0.000 0.957 169 S CB -0.558 62.673 63.200 0.051 0.000 0.784 169 S HN 1.082 nan 8.310 nan 0.000 0.499 170 F N 1.775 121.550 119.950 -0.291 0.000 2.325 170 F HA 0.511 5.114 4.527 0.127 0.000 0.299 170 F C 1.316 176.908 175.800 -0.348 0.000 1.090 170 F CA -0.050 57.745 58.000 -0.341 0.000 1.392 170 F CB -0.938 38.043 39.000 -0.031 0.000 1.053 170 F HN 0.493 nan 8.300 nan 0.000 0.521 171 G N -0.079 108.133 108.800 -0.981 0.000 2.286 171 G HA2 0.224 4.260 3.960 0.127 0.000 0.118 171 G HA3 0.224 4.260 3.960 0.127 0.000 0.118 171 G C -1.477 173.123 174.900 -0.500 0.000 1.267 171 G CA -0.366 44.465 45.100 -0.447 0.000 1.171 171 G HN 0.429 nan 8.290 nan 0.000 0.465 172 Q N -1.240 118.570 119.800 0.018 0.000 2.528 172 Q HA 0.726 5.142 4.340 0.127 0.000 0.289 172 Q C -1.434 174.755 176.000 0.315 0.000 1.091 172 Q CA -1.039 54.838 55.803 0.125 0.000 0.797 172 Q CB 3.293 32.074 28.738 0.071 0.000 1.466 172 Q HN 0.539 nan 8.270 nan 0.000 0.436 173 V N 1.370 121.431 119.914 0.245 0.000 2.443 173 V HA 0.502 4.698 4.120 0.127 0.000 0.293 173 V C -0.473 175.697 176.094 0.126 0.000 1.021 173 V CA -0.735 61.685 62.300 0.199 0.000 0.848 173 V CB 1.513 33.445 31.823 0.182 0.000 0.998 173 V HN 0.626 nan 8.190 nan 0.000 0.424 174 V N 1.827 121.800 119.914 0.100 0.000 2.881 174 V HA 0.698 4.894 4.120 0.127 0.000 0.316 174 V C -0.315 175.810 176.094 0.051 0.000 1.070 174 V CA -1.096 61.242 62.300 0.064 0.000 0.976 174 V CB 1.864 33.710 31.823 0.039 0.000 1.038 174 V HN 0.816 nan 8.190 nan 0.000 0.446 175 K N 1.656 122.089 120.400 0.056 0.000 2.156 175 K HA 0.815 5.211 4.320 0.127 0.000 0.271 175 K C -0.501 176.208 176.600 0.181 0.000 0.995 175 K CA -0.006 56.343 56.287 0.102 0.000 0.890 175 K CB 1.419 33.930 32.500 0.019 0.000 1.073 175 K HN 1.308 nan 8.250 nan 0.000 0.454 176 A N 3.294 126.297 122.820 0.305 0.000 2.594 176 A HA 0.346 4.742 4.320 0.127 0.000 0.295 176 A C -2.219 175.536 177.584 0.285 0.000 1.071 176 A CA -0.701 51.489 52.037 0.255 0.000 0.685 176 A CB 0.855 19.829 19.000 -0.043 0.000 1.285 176 A HN 0.717 nan 8.150 nan 0.000 0.405 177 Y N 1.395 121.601 120.300 -0.157 0.000 2.328 177 Y HA 0.468 5.094 4.550 0.127 0.000 0.337 177 Y C -0.225 175.510 175.900 -0.275 0.000 1.008 177 Y CA -0.463 57.290 58.100 -0.578 0.000 1.129 177 Y CB 1.197 39.071 38.460 -0.976 0.000 1.185 177 Y HN 0.669 nan 8.280 nan 0.000 0.476 178 D N 5.866 125.793 120.400 -0.789 0.000 2.380 178 D HA 0.161 4.877 4.640 0.127 0.000 0.230 178 D C 0.928 176.760 176.300 -0.780 0.000 1.154 178 D CA 0.098 53.738 54.000 -0.599 0.000 0.859 178 D CB 0.661 41.239 40.800 -0.369 0.000 1.045 178 D HN 0.771 nan 8.370 nan 0.000 0.495 179 R N 2.327 122.537 120.500 -0.484 0.000 2.096 179 R HA -0.086 4.330 4.340 0.127 0.000 0.235 179 R C 1.841 177.984 176.300 -0.261 0.000 1.127 179 R CA 0.905 56.848 56.100 -0.261 0.000 0.968 179 R CB 0.191 30.401 30.300 -0.150 0.000 0.861 179 R HN 0.353 nan 8.270 nan 0.000 0.440 180 V N 0.952 120.675 119.914 -0.317 0.000 2.307 180 V HA -0.176 4.020 4.120 0.127 0.000 0.245 180 V C 1.768 177.737 176.094 -0.208 0.000 1.045 180 V CA 1.680 63.836 62.300 -0.239 0.000 1.024 180 V CB -0.214 31.458 31.823 -0.252 0.000 0.651 180 V HN 0.288 nan 8.190 nan 0.000 0.449 181 E N -0.463 119.586 120.200 -0.252 0.000 2.479 181 E HA 0.039 4.465 4.350 0.127 0.000 0.193 181 E C 0.153 176.616 176.600 -0.228 0.000 1.049 181 E CA -0.061 56.223 56.400 -0.193 0.000 0.870 181 E CB 0.110 29.718 29.700 -0.154 0.000 0.944 181 E HN 0.620 nan 8.360 nan 0.000 0.492 182 Q N 0.487 120.079 119.800 -0.346 0.000 2.452 182 Q HA -0.209 4.207 4.340 0.127 0.000 0.318 182 Q C -0.337 175.448 176.000 -0.359 0.000 1.386 182 Q CA 1.150 56.763 55.803 -0.316 0.000 0.872 182 Q CB -2.213 26.487 28.738 -0.062 0.000 1.151 182 Q HN 0.619 nan 8.270 nan 0.000 0.417 183 E N -1.770 117.992 120.200 -0.729 0.000 2.407 183 E HA 0.536 4.962 4.350 0.127 0.000 0.279 183 E C -1.170 175.129 176.600 -0.502 0.000 1.012 183 E CA -1.072 55.094 56.400 -0.391 0.000 0.800 183 E CB 0.735 30.354 29.700 -0.135 0.000 1.276 183 E HN 0.125 nan 8.360 nan 0.000 0.452 184 W N 1.753 123.067 121.300 0.022 0.000 2.218 184 W HA 0.425 5.161 4.660 0.126 0.000 0.326 184 W C 0.089 176.623 176.519 0.026 0.000 1.276 184 W CA -0.102 57.287 57.345 0.075 0.000 1.210 184 W CB 1.421 30.950 29.460 0.116 0.000 1.143 184 W HN 0.474 nan 8.180 nan 0.000 0.563 185 V N 0.083 120.168 119.914 0.286 0.000 3.130 185 V HA 0.937 5.133 4.120 0.127 0.000 0.310 185 V C -0.663 175.538 176.094 0.178 0.000 1.158 185 V CA -1.792 60.620 62.300 0.187 0.000 1.029 185 V CB 1.296 33.188 31.823 0.114 0.000 1.057 185 V HN 0.659 nan 8.190 nan 0.000 0.436 186 A N 2.825 125.741 122.820 0.161 0.000 2.288 186 A HA 0.898 5.294 4.320 0.127 0.000 0.320 186 A C -0.574 177.094 177.584 0.139 0.000 1.217 186 A CA -0.655 51.471 52.037 0.148 0.000 0.840 186 A CB 0.504 19.598 19.000 0.157 0.000 1.179 186 A HN 0.880 nan 8.150 nan 0.000 0.504 187 I N 2.026 122.634 120.570 0.064 0.000 2.378 187 I HA 0.323 4.569 4.170 0.127 0.000 0.291 187 I C 0.146 176.321 176.117 0.096 0.000 0.992 187 I CA -0.504 60.798 61.300 0.005 0.000 1.154 187 I CB 1.956 39.875 38.000 -0.135 0.000 1.315 187 I HN 0.647 nan 8.210 nan 0.000 0.448 188 K N 7.577 128.050 120.400 0.122 0.000 2.268 188 K HA 0.513 4.909 4.320 0.127 0.000 0.276 188 K C -0.847 175.829 176.600 0.126 0.000 1.080 188 K CA -0.452 55.941 56.287 0.178 0.000 0.910 188 K CB 0.626 33.264 32.500 0.229 0.000 1.163 188 K HN 0.553 nan 8.250 nan 0.000 0.465 189 I N 6.339 127.014 120.570 0.176 0.000 2.297 189 I HA 0.176 4.422 4.170 0.127 0.000 0.291 189 I C 0.147 176.376 176.117 0.187 0.000 1.033 189 I CA -0.810 60.565 61.300 0.125 0.000 1.253 189 I CB 0.721 38.764 38.000 0.070 0.000 1.396 189 I HN 0.372 nan 8.210 nan 0.000 0.476 190 I N 6.007 126.702 120.570 0.208 0.000 2.575 190 I HA 0.147 4.393 4.170 0.127 0.000 0.285 190 I C 0.852 177.158 176.117 0.314 0.000 1.085 190 I CA -0.467 60.985 61.300 0.253 0.000 1.403 190 I CB 0.303 38.430 38.000 0.211 0.000 1.409 190 I HN 0.536 nan 8.210 nan 0.000 0.557 191 K N 3.452 123.958 120.400 0.177 0.000 2.485 191 K HA -0.098 4.298 4.320 0.127 0.000 0.277 191 K C 0.535 177.276 176.600 0.234 0.000 0.990 191 K CA 0.014 56.429 56.287 0.214 0.000 0.994 191 K CB 0.223 32.688 32.500 -0.057 0.000 0.906 191 K HN 0.363 nan 8.250 nan 0.000 0.488 192 N N 3.330 122.121 118.700 0.153 0.000 2.819 192 N HA 0.015 4.831 4.740 0.127 0.000 0.284 192 N C -1.424 174.065 175.510 -0.035 0.000 1.196 192 N CA 0.232 53.209 53.050 -0.122 0.000 1.114 192 N CB -0.117 38.146 38.487 -0.373 0.000 1.437 192 N HN 0.331 nan 8.380 nan 0.000 0.518 193 K N 1.269 121.655 120.400 -0.023 0.000 2.575 193 K HA 0.222 4.618 4.320 0.127 0.000 0.255 193 K C 0.541 177.118 176.600 -0.039 0.000 0.953 193 K CA -0.582 55.626 56.287 -0.131 0.000 0.840 193 K CB 0.876 33.211 32.500 -0.275 0.000 1.303 193 K HN 0.055 nan 8.250 nan 0.000 0.438 194 K N 1.254 121.605 120.400 -0.081 0.000 2.059 194 K HA -0.246 4.150 4.320 0.127 0.000 0.212 194 K C 1.603 178.157 176.600 -0.077 0.000 1.050 194 K CA 1.917 58.169 56.287 -0.058 0.000 0.927 194 K CB -0.218 32.245 32.500 -0.062 0.000 0.714 194 K HN 0.644 nan 8.250 nan 0.000 0.447 195 A N 1.201 123.918 122.820 -0.171 0.000 1.892 195 A HA -0.196 4.200 4.320 0.127 0.000 0.218 195 A C 2.003 179.429 177.584 -0.264 0.000 1.188 195 A CA 1.708 53.575 52.037 -0.283 0.000 0.631 195 A CB -0.766 17.936 19.000 -0.497 0.000 0.822 195 A HN 0.222 nan 8.150 nan 0.000 0.447 196 F N -1.036 118.897 119.950 -0.028 0.000 2.234 196 F HA 0.001 4.604 4.527 0.126 0.000 0.296 196 F C 2.015 177.833 175.800 0.031 0.000 1.089 196 F CA 0.996 59.009 58.000 0.022 0.000 1.343 196 F CB -0.639 38.387 39.000 0.044 0.000 1.040 196 F HN 0.260 nan 8.300 nan 0.000 0.498 197 L N 0.592 121.921 121.223 0.177 0.000 2.017 197 L HA -0.217 4.199 4.340 0.127 0.000 0.208 197 L C 1.769 178.678 176.870 0.064 0.000 1.073 197 L CA 2.029 56.932 54.840 0.106 0.000 0.745 197 L CB -1.137 40.957 42.059 0.058 0.000 0.894 197 L HN 0.112 nan 8.230 nan 0.000 0.432 198 N N -1.270 117.450 118.700 0.034 0.000 2.120 198 N HA -0.245 4.571 4.740 0.127 0.000 0.188 198 N C 1.821 177.347 175.510 0.027 0.000 1.024 198 N CA 1.009 54.069 53.050 0.016 0.000 0.852 198 N CB -0.120 38.362 38.487 -0.007 0.000 1.003 198 N HN 0.386 nan 8.380 nan 0.000 0.424 199 Q N 1.148 120.973 119.800 0.042 0.000 2.124 199 Q HA -0.014 4.402 4.340 0.127 0.000 0.202 199 Q C 1.836 177.876 176.000 0.067 0.000 0.977 199 Q CA 1.654 57.491 55.803 0.057 0.000 0.850 199 Q CB -0.284 28.506 28.738 0.086 0.000 0.901 199 Q HN 0.378 nan 8.270 nan 0.000 0.429 200 A N -0.130 122.741 122.820 0.085 0.000 1.968 200 A HA -0.187 4.209 4.320 0.127 0.000 0.217 200 A C 1.940 179.522 177.584 -0.004 0.000 1.169 200 A CA 1.343 53.412 52.037 0.052 0.000 0.638 200 A CB -0.446 18.597 19.000 0.072 0.000 0.812 200 A HN 0.527 nan 8.150 nan 0.000 0.446 201 Q N -0.455 119.340 119.800 -0.007 0.000 2.170 201 Q HA -0.113 4.303 4.340 0.127 0.000 0.203 201 Q C 1.891 177.867 176.000 -0.040 0.000 0.976 201 Q CA 1.394 57.170 55.803 -0.045 0.000 0.858 201 Q CB -0.346 28.379 28.738 -0.021 0.000 0.907 201 Q HN 0.748 nan 8.270 nan 0.000 0.433 202 I N 0.656 121.223 120.570 -0.005 0.000 2.252 202 I HA -0.265 3.981 4.170 0.127 0.000 0.245 202 I C 2.517 178.639 176.117 0.008 0.000 1.102 202 I CA 1.197 62.503 61.300 0.009 0.000 1.385 202 I CB -0.240 37.782 38.000 0.035 0.000 1.064 202 I HN 0.282 nan 8.210 nan 0.000 0.414 203 E N 1.021 121.230 120.200 0.016 0.000 2.077 203 E HA -0.188 4.237 4.350 0.127 0.000 0.193 203 E C 2.290 178.880 176.600 -0.017 0.000 0.989 203 E CA 1.399 57.821 56.400 0.037 0.000 0.800 203 E CB 0.139 29.877 29.700 0.064 0.000 0.746 203 E HN 0.254 nan 8.360 nan 0.000 0.452 204 V N 1.363 121.226 119.914 -0.085 0.000 2.332 204 V HA -0.266 3.930 4.120 0.127 0.000 0.248 204 V C 2.483 178.499 176.094 -0.131 0.000 1.055 204 V CA 2.188 64.377 62.300 -0.184 0.000 1.038 204 V CB -0.561 31.032 31.823 -0.384 0.000 0.651 204 V HN 0.286 nan 8.190 nan 0.000 0.450 205 R N -0.499 119.949 120.500 -0.086 0.000 2.092 205 R HA -0.059 4.357 4.340 0.127 0.000 0.231 205 R C 2.290 178.571 176.300 -0.031 0.000 1.119 205 R CA 1.243 57.315 56.100 -0.047 0.000 0.970 205 R CB -0.374 29.912 30.300 -0.024 0.000 0.864 205 R HN 0.425 nan 8.270 nan 0.000 0.440 206 L N 0.566 121.771 121.223 -0.030 0.000 2.027 206 L HA -0.169 4.247 4.340 0.127 0.000 0.206 206 L C 2.422 179.240 176.870 -0.086 0.000 1.074 206 L CA 1.185 56.000 54.840 -0.041 0.000 0.745 206 L CB -0.448 41.602 42.059 -0.014 0.000 0.898 206 L HN 0.192 nan 8.230 nan 0.000 0.433 207 L N -0.388 120.774 121.223 -0.101 0.000 2.012 207 L HA -0.234 4.182 4.340 0.127 0.000 0.210 207 L C 2.601 179.454 176.870 -0.029 0.000 1.073 207 L CA 1.459 56.237 54.840 -0.103 0.000 0.748 207 L CB -0.568 41.457 42.059 -0.056 0.000 0.891 207 L HN 0.298 nan 8.230 nan 0.000 0.431 208 E N -0.117 120.070 120.200 -0.021 0.000 2.110 208 E HA -0.263 4.163 4.350 0.127 0.000 0.193 208 E C 2.114 178.747 176.600 0.054 0.000 0.988 208 E CA 1.124 57.537 56.400 0.022 0.000 0.804 208 E CB -0.204 29.506 29.700 0.016 0.000 0.745 208 E HN 0.272 nan 8.360 nan 0.000 0.458 209 L N 0.720 121.965 121.223 0.036 0.000 2.046 209 L HA -0.162 4.254 4.340 0.127 0.000 0.208 209 L C 2.140 179.081 176.870 0.119 0.000 1.077 209 L CA 1.693 56.575 54.840 0.069 0.000 0.747 209 L CB -0.292 41.780 42.059 0.021 0.000 0.896 209 L HN 0.113 nan 8.230 nan 0.000 0.432 210 M N -0.713 118.922 119.600 0.059 0.000 2.077 210 M HA -0.212 4.344 4.480 0.127 0.000 0.261 210 M C 1.992 178.445 176.300 0.254 0.000 1.070 210 M CA 2.216 57.600 55.300 0.141 0.000 1.125 210 M CB -0.700 31.970 32.600 0.117 0.000 1.339 210 M HN 0.355 nan 8.290 nan 0.000 0.409 211 N N 0.643 119.441 118.700 0.164 0.000 2.348 211 N HA -0.185 4.631 4.740 0.127 0.000 0.185 211 N C 1.210 176.811 175.510 0.153 0.000 1.019 211 N CA 0.936 54.082 53.050 0.159 0.000 0.880 211 N CB -0.171 38.443 38.487 0.211 0.000 0.965 211 N HN 0.318 nan 8.380 nan 0.000 0.437 212 K N 0.296 120.801 120.400 0.176 0.000 2.522 212 K HA 0.031 4.426 4.320 0.127 0.000 0.194 212 K C -0.329 176.326 176.600 0.091 0.000 1.026 212 K CA 0.475 56.835 56.287 0.121 0.000 1.119 212 K CB -0.015 32.540 32.500 0.092 0.000 0.856 212 K HN 0.221 nan 8.250 nan 0.000 0.513 213 H N 1.565 120.685 119.070 0.083 0.000 2.597 213 H HA 0.015 4.648 4.556 0.128 0.000 0.303 213 H C 0.028 175.379 175.328 0.039 0.000 1.057 213 H CA -0.411 55.698 56.048 0.101 0.000 1.261 213 H CB 1.488 31.388 29.762 0.231 0.000 1.397 213 H HN 0.270 nan 8.280 nan 0.000 0.461 214 D N 2.416 122.828 120.400 0.020 0.000 2.248 214 D HA -0.186 4.530 4.640 0.127 0.000 0.191 214 D C 0.988 177.267 176.300 -0.035 0.000 1.013 214 D CA 1.282 55.277 54.000 -0.008 0.000 0.883 214 D CB 0.094 40.886 40.800 -0.013 0.000 0.915 214 D HN 0.507 nan 8.370 nan 0.000 0.448 215 T N -0.464 114.097 114.554 0.012 0.000 2.785 215 T HA -0.130 4.296 4.350 0.127 0.000 0.341 215 T C 0.762 175.306 174.700 -0.259 0.000 1.093 215 T CA 0.355 62.430 62.100 -0.041 0.000 1.103 215 T CB 0.550 69.463 68.868 0.075 0.000 1.011 215 T HN -0.065 nan 8.240 nan 0.000 0.549 216 E N 1.854 121.929 120.200 -0.209 0.000 2.463 216 E HA 0.254 4.680 4.350 0.127 0.000 0.193 216 E C 1.718 178.109 176.600 -0.349 0.000 1.041 216 E CA 0.171 56.385 56.400 -0.310 0.000 0.879 216 E CB -0.019 29.690 29.700 0.015 0.000 0.997 216 E HN 0.635 nan 8.360 nan 0.000 0.478 217 M N 0.213 119.632 119.600 -0.301 0.000 2.419 217 M HA -0.068 4.488 4.480 0.127 0.000 0.264 217 M C 1.849 177.770 176.300 -0.632 0.000 1.082 217 M CA 1.001 56.190 55.300 -0.184 0.000 1.119 217 M CB -0.226 32.382 32.600 0.014 0.000 1.398 217 M HN 0.034 nan 8.290 nan 0.000 0.453 218 K N 0.139 119.889 120.400 -1.083 0.000 2.442 218 K HA -0.148 4.248 4.320 0.127 0.000 0.198 218 K C 0.281 176.450 176.600 -0.718 0.000 1.042 218 K CA 1.163 56.711 56.287 -1.232 0.000 0.958 218 K CB -0.274 31.662 32.500 -0.941 0.000 0.766 218 K HN 0.269 nan 8.250 nan 0.000 0.474 219 Y N 0.065 120.101 120.300 -0.440 0.000 2.547 219 Y HA 0.114 4.740 4.550 0.127 0.000 0.325 219 Y C 0.194 175.789 175.900 -0.507 0.000 1.165 219 Y CA -0.485 57.375 58.100 -0.400 0.000 1.300 219 Y CB -0.330 37.897 38.460 -0.388 0.000 1.126 219 Y HN 0.076 nan 8.280 nan 0.000 0.513 220 Y N -1.077 119.203 120.300 -0.034 0.000 2.445 220 Y HA 0.268 4.897 4.550 0.132 0.000 0.247 220 Y C 0.310 176.249 175.900 0.065 0.000 1.129 220 Y CA -0.752 57.360 58.100 0.019 0.000 1.251 220 Y CB 0.719 39.179 38.460 0.000 0.000 1.176 220 Y HN -0.152 nan 8.280 nan 0.000 0.522 221 I N 0.179 120.836 120.570 0.145 0.000 2.377 221 I HA 0.181 4.427 4.170 0.127 0.000 0.293 221 I C 0.273 176.486 176.117 0.160 0.000 0.987 221 I CA -1.422 59.986 61.300 0.178 0.000 1.185 221 I CB 1.266 39.316 38.000 0.083 0.000 1.341 221 I HN -0.327 nan 8.210 nan 0.000 0.455 222 V N 6.894 126.916 119.914 0.179 0.000 2.814 222 V HA -0.081 4.115 4.120 0.127 0.000 0.307 222 V C 0.356 176.604 176.094 0.257 0.000 1.089 222 V CA 0.272 62.668 62.300 0.160 0.000 1.212 222 V CB 0.125 31.957 31.823 0.015 0.000 0.912 222 V HN 0.771 nan 8.190 nan 0.000 0.497 223 H N 6.442 125.636 119.070 0.205 0.000 2.604 223 H HA 0.307 4.938 4.556 0.126 0.000 0.306 223 H C -0.519 174.977 175.328 0.280 0.000 1.075 223 H CA -0.956 55.216 56.048 0.206 0.000 1.357 223 H CB 1.576 31.426 29.762 0.147 0.000 1.426 223 H HN 0.627 nan 8.280 nan 0.000 0.470 224 L N 6.349 127.358 121.223 -0.357 0.000 2.283 224 L HA 0.148 4.564 4.340 0.127 0.000 0.287 224 L C 0.890 177.347 176.870 -0.688 0.000 1.073 224 L CA 0.098 54.653 54.840 -0.474 0.000 0.822 224 L CB 0.535 42.405 42.059 -0.315 0.000 1.186 224 L HN 0.659 nan 8.230 nan 0.000 0.436 225 K N 4.726 124.838 120.400 -0.480 0.000 2.076 225 K HA 0.076 4.472 4.320 0.127 0.000 0.204 225 K C 0.106 176.634 176.600 -0.119 0.000 1.051 225 K CA 1.011 57.152 56.287 -0.244 0.000 0.949 225 K CB 0.163 32.630 32.500 -0.056 0.000 0.726 225 K HN 0.740 nan 8.250 nan 0.000 0.443 226 R N -0.349 120.072 120.500 -0.132 0.000 2.829 226 R HA 0.155 4.571 4.340 0.127 0.000 0.284 226 R C -1.745 174.512 176.300 -0.071 0.000 1.006 226 R CA -0.982 55.092 56.100 -0.044 0.000 0.844 226 R CB 0.732 31.047 30.300 0.026 0.000 1.309 226 R HN 0.083 nan 8.270 nan 0.000 0.494 227 H N -0.322 118.683 119.070 -0.108 0.000 3.012 227 H HA 0.771 5.403 4.556 0.127 0.000 0.367 227 H C -1.290 173.995 175.328 -0.071 0.000 1.211 227 H CA -0.725 55.168 56.048 -0.259 0.000 1.139 227 H CB 2.137 31.756 29.762 -0.239 0.000 1.838 227 H HN 0.645 nan 8.280 nan 0.000 0.550 228 F N -0.385 119.561 119.950 -0.006 0.000 2.741 228 F HA 0.540 5.144 4.527 0.127 0.000 0.311 228 F C -1.576 174.268 175.800 0.073 0.000 1.149 228 F CA -1.418 56.577 58.000 -0.009 0.000 0.930 228 F CB 1.438 40.430 39.000 -0.014 0.000 1.312 228 F HN 0.302 nan 8.300 nan 0.000 0.450 229 M N 2.693 122.497 119.600 0.340 0.000 2.233 229 M HA 0.421 4.976 4.480 0.127 0.000 0.355 229 M C -1.530 175.021 176.300 0.419 0.000 1.191 229 M CA -0.215 55.239 55.300 0.257 0.000 1.101 229 M CB 1.008 33.694 32.600 0.145 0.000 1.592 229 M HN 0.738 nan 8.290 nan 0.000 0.461 230 F N 3.063 123.077 119.950 0.106 0.000 2.585 230 F HA 0.411 5.014 4.527 0.126 0.000 0.319 230 F C 0.220 175.916 175.800 -0.173 0.000 1.165 230 F CA -0.584 57.389 58.000 -0.044 0.000 0.949 230 F CB 0.973 39.924 39.000 -0.081 0.000 1.218 230 F HN 0.745 nan 8.300 nan 0.000 0.453 231 R N 4.655 124.700 120.500 -0.758 0.000 3.322 231 R HA -0.318 4.098 4.340 0.127 0.000 0.253 231 R C 0.210 176.378 176.300 -0.220 0.000 0.987 231 R CA 1.161 56.891 56.100 -0.616 0.000 0.666 231 R CB -1.916 27.772 30.300 -1.020 0.000 1.072 231 R HN 0.979 nan 8.270 nan 0.000 0.447 232 N N -1.888 116.718 118.700 -0.156 0.000 2.800 232 N HA -0.209 4.607 4.740 0.127 0.000 0.250 232 N C -0.744 174.639 175.510 -0.211 0.000 1.078 232 N CA 1.038 54.003 53.050 -0.141 0.000 0.804 232 N CB -0.521 37.878 38.487 -0.146 0.000 1.135 232 N HN 0.473 nan 8.380 nan 0.000 0.565 233 H N 0.270 119.322 119.070 -0.030 0.000 2.489 233 H HA 0.333 4.964 4.556 0.126 0.000 0.343 233 H C -0.396 174.934 175.328 0.004 0.000 1.086 233 H CA -0.798 55.252 56.048 0.005 0.000 1.198 233 H CB 1.553 31.305 29.762 -0.018 0.000 1.490 233 H HN 0.035 nan 8.280 nan 0.000 0.504 234 L N 3.443 124.743 121.223 0.127 0.000 2.367 234 L HA 0.197 4.613 4.340 0.127 0.000 0.275 234 L C -0.699 176.152 176.870 -0.031 0.000 1.129 234 L CA -0.187 54.680 54.840 0.044 0.000 0.839 234 L CB 0.030 42.117 42.059 0.046 0.000 1.133 234 L HN 0.569 nan 8.230 nan 0.000 0.453 235 C N 5.968 125.122 119.300 -0.244 0.000 2.408 235 C HA 0.551 5.087 4.460 0.127 0.000 0.321 235 C C -0.209 174.483 174.990 -0.497 0.000 1.245 235 C CA -1.148 57.630 59.018 -0.399 0.000 1.523 235 C CB 0.894 28.231 27.740 -0.672 0.000 2.178 235 C HN 0.673 nan 8.230 nan 0.000 0.488 236 L N 3.452 124.468 121.223 -0.345 0.000 2.287 236 L HA 0.553 4.969 4.340 0.127 0.000 0.287 236 L C -0.502 176.025 176.870 -0.572 0.000 1.022 236 L CA -0.438 54.116 54.840 -0.477 0.000 0.814 236 L CB 1.192 42.961 42.059 -0.482 0.000 1.217 236 L HN 0.398 nan 8.230 nan 0.000 0.420 237 V N 3.830 123.409 119.914 -0.559 0.000 2.364 237 V HA 0.385 4.581 4.120 0.127 0.000 0.272 237 V C -0.133 175.688 176.094 -0.454 0.000 1.036 237 V CA -0.202 61.874 62.300 -0.374 0.000 0.880 237 V CB 0.879 32.594 31.823 -0.179 0.000 0.991 237 V HN 0.385 nan 8.190 nan 0.000 0.460 238 F N 2.188 122.105 119.950 -0.055 0.000 2.541 238 F HA 0.487 5.090 4.527 0.127 0.000 0.331 238 F C 0.820 176.629 175.800 0.015 0.000 1.057 238 F CA -1.128 56.851 58.000 -0.036 0.000 0.975 238 F CB 1.100 40.089 39.000 -0.019 0.000 1.246 238 F HN 0.611 nan 8.300 nan 0.000 0.484 239 E N 0.890 121.254 120.200 0.274 0.000 2.398 239 E HA 0.241 4.667 4.350 0.127 0.000 0.263 239 E C -0.598 176.112 176.600 0.183 0.000 1.046 239 E CA -0.726 55.798 56.400 0.206 0.000 0.908 239 E CB 0.879 30.709 29.700 0.216 0.000 0.963 239 E HN 0.504 nan 8.360 nan 0.000 0.431 240 M N 3.431 123.125 119.600 0.158 0.000 2.217 240 M HA 0.274 4.830 4.480 0.127 0.000 0.354 240 M C -1.462 174.879 176.300 0.069 0.000 1.225 240 M CA 0.043 55.419 55.300 0.125 0.000 1.137 240 M CB 0.387 33.091 32.600 0.173 0.000 1.576 240 M HN 0.673 nan 8.290 nan 0.000 0.461 241 L N 1.698 122.934 121.223 0.021 0.000 2.293 241 L HA 0.666 5.082 4.340 0.127 0.000 0.264 241 L C 0.261 177.088 176.870 -0.072 0.000 1.029 241 L CA -0.775 54.061 54.840 -0.008 0.000 0.897 241 L CB 1.689 43.745 42.059 -0.005 0.000 1.497 241 L HN 0.775 nan 8.230 nan 0.000 0.495 242 S N -1.913 113.735 115.700 -0.086 0.000 2.869 242 S HA 0.447 4.993 4.470 0.127 0.000 0.237 242 S C -0.757 173.721 174.600 -0.203 0.000 1.077 242 S CA -0.396 57.680 58.200 -0.207 0.000 1.140 242 S CB 0.186 63.301 63.200 -0.142 0.000 1.187 242 S HN 0.215 nan 8.310 nan 0.000 0.571 243 Y N 2.636 122.933 120.300 -0.005 0.000 2.457 243 Y HA 0.225 4.850 4.550 0.126 0.000 0.341 243 Y C 0.843 176.737 175.900 -0.011 0.000 1.240 243 Y CA -0.212 57.884 58.100 -0.006 0.000 1.437 243 Y CB 0.115 38.571 38.460 -0.007 0.000 1.328 243 Y HN 0.627 nan 8.280 nan 0.000 0.588 244 N N 0.672 119.472 118.700 0.166 0.000 2.495 244 N HA 0.191 5.007 4.740 0.127 0.000 0.280 244 N C 0.149 175.699 175.510 0.066 0.000 1.168 244 N CA -0.615 52.482 53.050 0.079 0.000 0.978 244 N CB 0.626 39.159 38.487 0.076 0.000 1.191 244 N HN 0.650 nan 8.380 nan 0.000 0.497 245 L N -0.731 120.483 121.223 -0.015 0.000 2.353 245 L HA -0.141 4.275 4.340 0.127 0.000 0.220 245 L C 1.471 178.379 176.870 0.064 0.000 1.133 245 L CA 1.122 55.935 54.840 -0.044 0.000 0.798 245 L CB -0.608 41.346 42.059 -0.176 0.000 0.922 245 L HN 0.608 nan 8.230 nan 0.000 0.445 246 Y N 1.222 121.533 120.300 0.020 0.000 2.220 246 Y HA -0.191 4.434 4.550 0.126 0.000 0.291 246 Y C 2.321 178.263 175.900 0.070 0.000 1.129 246 Y CA 1.221 59.373 58.100 0.086 0.000 1.161 246 Y CB -0.106 38.421 38.460 0.112 0.000 0.997 246 Y HN 0.198 nan 8.280 nan 0.000 0.522 247 D N 0.043 120.447 120.400 0.007 0.000 2.144 247 D HA -0.181 4.535 4.640 0.127 0.000 0.199 247 D C 2.187 178.358 176.300 -0.216 0.000 0.984 247 D CA 1.179 55.125 54.000 -0.089 0.000 0.834 247 D CB -0.411 40.428 40.800 0.065 0.000 0.955 247 D HN 0.348 nan 8.370 nan 0.000 0.465 248 L N 0.971 122.107 121.223 -0.145 0.000 2.017 248 L HA -0.127 4.289 4.340 0.127 0.000 0.208 248 L C 2.284 179.026 176.870 -0.215 0.000 1.073 248 L CA 1.377 56.124 54.840 -0.155 0.000 0.745 248 L CB -0.681 41.360 42.059 -0.030 0.000 0.894 248 L HN 0.008 nan 8.230 nan 0.000 0.432 249 L N -0.923 120.167 121.223 -0.222 0.000 2.083 249 L HA -0.226 4.190 4.340 0.127 0.000 0.209 249 L C 2.747 179.194 176.870 -0.704 0.000 1.083 249 L CA 1.460 56.127 54.840 -0.288 0.000 0.752 249 L CB -0.464 41.545 42.059 -0.085 0.000 0.899 249 L HN 0.320 nan 8.230 nan 0.000 0.433 250 R N 0.497 120.492 120.500 -0.841 0.000 2.092 250 R HA -0.117 4.299 4.340 0.127 0.000 0.231 250 R C 1.588 177.495 176.300 -0.655 0.000 1.119 250 R CA 1.286 56.749 56.100 -1.061 0.000 0.970 250 R CB -0.024 29.923 30.300 -0.588 0.000 0.864 250 R HN 0.335 nan 8.270 nan 0.000 0.440 251 N N -0.102 118.334 118.700 -0.439 0.000 2.567 251 N HA -0.073 4.743 4.740 0.127 0.000 0.195 251 N C 0.453 175.797 175.510 -0.278 0.000 1.242 251 N CA 1.288 54.147 53.050 -0.318 0.000 0.884 251 N CB 0.623 38.934 38.487 -0.293 0.000 1.007 251 N HN 0.457 nan 8.380 nan 0.000 0.450 252 T N -3.979 110.372 114.554 -0.338 0.000 3.058 252 T HA 0.129 4.554 4.350 0.127 0.000 0.278 252 T C 0.213 174.760 174.700 -0.255 0.000 0.974 252 T CA -0.410 61.548 62.100 -0.238 0.000 0.893 252 T CB 0.205 68.965 68.868 -0.181 0.000 1.138 252 T HN -0.007 nan 8.240 nan 0.000 0.529 253 N N 1.428 119.886 118.700 -0.403 0.000 2.754 253 N HA -0.181 4.635 4.740 0.127 0.000 0.248 253 N C -0.629 174.768 175.510 -0.188 0.000 1.093 253 N CA 0.937 53.794 53.050 -0.322 0.000 0.699 253 N CB -2.208 36.209 38.487 -0.116 0.000 1.016 253 N HN 0.593 nan 8.380 nan 0.000 0.552 254 F N -1.662 118.246 119.950 -0.071 0.000 3.074 254 F HA -0.272 4.330 4.527 0.125 0.000 0.287 254 F C 1.405 177.178 175.800 -0.045 0.000 0.932 254 F CA 0.882 58.851 58.000 -0.052 0.000 0.995 254 F CB -2.000 36.983 39.000 -0.028 0.000 0.966 254 F HN 0.297 nan 8.300 nan 0.000 0.721 255 R N 0.060 120.560 120.500 0.000 0.000 2.335 255 R HA 0.452 4.868 4.340 0.127 0.000 0.210 255 R C 1.306 177.578 176.300 -0.046 0.000 0.892 255 R CA 0.392 56.481 56.100 -0.018 0.000 1.048 255 R CB 0.714 30.987 30.300 -0.045 0.000 1.067 255 R HN 0.557 nan 8.270 nan 0.000 0.524 256 G N 0.994 109.775 108.800 -0.032 0.000 2.699 256 G HA2 -0.211 3.825 3.960 0.127 0.000 0.686 256 G HA3 -0.211 3.825 3.960 0.127 0.000 0.686 256 G C -0.389 174.506 174.900 -0.009 0.000 1.301 256 G CA -0.435 44.655 45.100 -0.017 0.000 0.816 256 G HN 0.165 nan 8.290 nan 0.000 0.595 257 V N -1.239 118.714 119.914 0.064 0.000 2.966 257 V HA 0.931 5.127 4.120 0.127 0.000 0.317 257 V C 1.207 177.399 176.094 0.164 0.000 1.070 257 V CA 0.289 62.637 62.300 0.079 0.000 1.008 257 V CB 1.304 33.187 31.823 0.100 0.000 1.070 257 V HN 2.574 nan 8.190 nan 0.000 0.457 258 S N 2.013 117.794 115.700 0.136 0.000 2.569 258 S HA 0.060 4.606 4.470 0.127 0.000 0.274 258 S C 0.880 175.559 174.600 0.132 0.000 1.353 258 S CA 0.405 58.764 58.200 0.264 0.000 1.023 258 S CB 0.489 63.802 63.200 0.187 0.000 0.876 258 S HN 1.183 nan 8.310 nan 0.000 0.540 259 L N 1.893 123.072 121.223 -0.073 0.000 2.083 259 L HA -0.066 4.350 4.340 0.127 0.000 0.209 259 L C 2.133 178.737 176.870 -0.443 0.000 1.083 259 L CA 1.755 56.180 54.840 -0.692 0.000 0.752 259 L CB -1.216 40.061 42.059 -1.304 0.000 0.899 259 L HN 0.756 nan 8.230 nan 0.000 0.433 260 N N -0.517 117.999 118.700 -0.305 0.000 2.223 260 N HA -0.176 4.640 4.740 0.127 0.000 0.185 260 N C 1.770 177.137 175.510 -0.237 0.000 1.016 260 N CA 1.557 54.464 53.050 -0.240 0.000 0.863 260 N CB -0.199 38.203 38.487 -0.143 0.000 0.983 260 N HN 0.335 nan 8.380 nan 0.000 0.429 261 L N 1.202 122.277 121.223 -0.246 0.000 2.162 261 L HA 0.066 4.482 4.340 0.127 0.000 0.205 261 L C 1.986 178.536 176.870 -0.533 0.000 1.086 261 L CA 1.447 56.033 54.840 -0.423 0.000 0.778 261 L CB -0.908 40.913 42.059 -0.398 0.000 0.928 261 L HN -0.032 nan 8.230 nan 0.000 0.446 262 T N -0.221 114.177 114.554 -0.260 0.000 2.788 262 T HA -0.220 4.206 4.350 0.127 0.000 0.268 262 T C 1.986 176.706 174.700 0.033 0.000 1.044 262 T CA 1.659 63.722 62.100 -0.060 0.000 1.139 262 T CB -0.266 68.515 68.868 -0.146 0.000 0.867 262 T HN 0.340 nan 8.240 nan 0.000 0.454 263 R N 1.101 121.577 120.500 -0.041 0.000 2.081 263 R HA -0.079 4.337 4.340 0.127 0.000 0.235 263 R C 2.268 178.626 176.300 0.096 0.000 1.131 263 R CA 1.438 57.546 56.100 0.014 0.000 0.960 263 R CB -0.056 30.002 30.300 -0.404 0.000 0.856 263 R HN 0.320 nan 8.270 nan 0.000 0.436 264 K N -0.520 119.834 120.400 -0.075 0.000 2.057 264 K HA -0.120 4.276 4.320 0.127 0.000 0.207 264 K C 1.954 178.612 176.600 0.097 0.000 1.049 264 K CA 1.446 57.703 56.287 -0.050 0.000 0.931 264 K CB -0.168 32.227 32.500 -0.176 0.000 0.714 264 K HN 0.090 nan 8.250 nan 0.000 0.440 265 F N 1.058 121.052 119.950 0.073 0.000 2.113 265 F HA -0.104 4.497 4.527 0.123 0.000 0.297 265 F C 2.542 178.390 175.800 0.080 0.000 1.103 265 F CA 0.818 58.856 58.000 0.063 0.000 1.248 265 F CB -1.225 37.815 39.000 0.066 0.000 0.999 265 F HN 0.007 nan 8.300 nan 0.000 0.475 266 A N -0.382 122.675 122.820 0.394 0.000 1.908 266 A HA -0.300 4.096 4.320 0.127 0.000 0.218 266 A C 2.222 179.977 177.584 0.286 0.000 1.181 266 A CA 2.000 54.286 52.037 0.414 0.000 0.627 266 A CB -1.081 18.305 19.000 0.644 0.000 0.818 266 A HN 0.485 nan 8.150 nan 0.000 0.445 267 Q N -0.626 119.272 119.800 0.164 0.000 2.079 267 Q HA -0.233 4.183 4.340 0.127 0.000 0.200 267 Q C 2.155 177.969 176.000 -0.310 0.000 0.974 267 Q CA 1.882 57.456 55.803 -0.381 0.000 0.840 267 Q CB -0.193 28.318 28.738 -0.379 0.000 0.898 267 Q HN 0.794 nan 8.270 nan 0.000 0.430 268 Q N -0.782 118.894 119.800 -0.205 0.000 2.083 268 Q HA -0.115 4.301 4.340 0.127 0.000 0.198 268 Q C 2.107 177.807 176.000 -0.500 0.000 0.969 268 Q CA 1.177 56.682 55.803 -0.496 0.000 0.838 268 Q CB -0.004 28.586 28.738 -0.247 0.000 0.900 268 Q HN 0.413 nan 8.270 nan 0.000 0.436 269 M N 0.085 119.572 119.600 -0.189 0.000 2.117 269 M HA -0.180 4.376 4.480 0.127 0.000 0.262 269 M C 2.244 178.484 176.300 -0.101 0.000 1.065 269 M CA 1.133 56.365 55.300 -0.112 0.000 1.114 269 M CB -1.147 31.445 32.600 -0.013 0.000 1.361 269 M HN 0.348 nan 8.290 nan 0.000 0.408 270 C N -0.092 119.150 119.300 -0.096 0.000 2.440 270 C HA -0.117 4.419 4.460 0.127 0.000 0.278 270 C C 2.772 177.707 174.990 -0.091 0.000 1.295 270 C CA 1.370 60.350 59.018 -0.062 0.000 1.738 270 C CB -1.169 26.530 27.740 -0.068 0.000 1.987 270 C HN 0.566 nan 8.230 nan 0.000 0.492 271 T N 1.207 115.638 114.554 -0.205 0.000 2.777 271 T HA -0.098 4.328 4.350 0.127 0.000 0.266 271 T C 2.138 176.825 174.700 -0.022 0.000 1.040 271 T CA 1.562 63.575 62.100 -0.146 0.000 1.141 271 T CB -0.395 68.307 68.868 -0.277 0.000 0.868 271 T HN 0.633 nan 8.240 nan 0.000 0.444 272 A N 1.392 124.145 122.820 -0.112 0.000 1.902 272 A HA 0.037 4.433 4.320 0.127 0.000 0.217 272 A C 2.318 180.023 177.584 0.201 0.000 1.181 272 A CA 1.113 53.224 52.037 0.124 0.000 0.623 272 A CB -0.854 18.199 19.000 0.088 0.000 0.818 272 A HN 0.460 nan 8.150 nan 0.000 0.443 273 L N -1.054 120.230 121.223 0.102 0.000 2.083 273 L HA -0.157 4.259 4.340 0.127 0.000 0.209 273 L C 2.557 179.496 176.870 0.114 0.000 1.083 273 L CA 1.055 55.962 54.840 0.112 0.000 0.752 273 L CB -0.505 41.600 42.059 0.078 0.000 0.899 273 L HN 0.473 nan 8.230 nan 0.000 0.433 274 L N -0.452 120.838 121.223 0.111 0.000 2.046 274 L HA -0.243 4.173 4.340 0.127 0.000 0.208 274 L C 2.351 179.304 176.870 0.139 0.000 1.077 274 L CA 1.717 56.623 54.840 0.111 0.000 0.747 274 L CB -0.710 41.413 42.059 0.107 0.000 0.896 274 L HN 0.107 nan 8.230 nan 0.000 0.432 275 F N -0.022 119.955 119.950 0.046 0.000 2.095 275 F HA -0.215 4.387 4.527 0.125 0.000 0.298 275 F C 2.067 177.878 175.800 0.018 0.000 1.104 275 F CA 1.856 59.878 58.000 0.037 0.000 1.232 275 F CB -0.471 38.567 39.000 0.062 0.000 0.987 275 F HN 0.053 nan 8.300 nan 0.000 0.475 276 L N -0.116 121.077 121.223 -0.049 0.000 2.265 276 L HA -0.145 4.271 4.340 0.127 0.000 0.215 276 L C 2.498 179.288 176.870 -0.133 0.000 1.117 276 L CA 0.902 55.663 54.840 -0.132 0.000 0.782 276 L CB -1.072 41.055 42.059 0.113 0.000 0.914 276 L HN 0.278 nan 8.230 nan 0.000 0.441 277 A N -0.468 122.308 122.820 -0.074 0.000 2.169 277 A HA -0.003 4.393 4.320 0.127 0.000 0.212 277 A C 1.292 178.822 177.584 -0.090 0.000 1.153 277 A CA 0.534 52.544 52.037 -0.046 0.000 0.756 277 A CB -0.699 18.307 19.000 0.009 0.000 0.813 277 A HN 0.432 nan 8.150 nan 0.000 0.471 278 T N -1.358 113.095 114.554 -0.168 0.000 2.871 278 T HA 0.193 4.619 4.350 0.127 0.000 0.296 278 T C -1.417 173.198 174.700 -0.142 0.000 0.998 278 T CA -0.667 61.342 62.100 -0.152 0.000 1.162 278 T CB 0.602 69.342 68.868 -0.213 0.000 0.947 278 T HN 0.069 nan 8.240 nan 0.000 0.536 279 P HA -0.219 nan 4.420 nan 0.000 0.219 279 P C 1.282 178.550 177.300 -0.054 0.000 1.161 279 P CA 1.502 64.573 63.100 -0.049 0.000 0.909 279 P CB 0.025 31.710 31.700 -0.024 0.000 0.793 280 E N -1.349 118.824 120.200 -0.044 0.000 2.265 280 E HA -0.112 4.314 4.350 0.127 0.000 0.196 280 E C 1.900 178.444 176.600 -0.093 0.000 0.996 280 E CA 0.885 57.272 56.400 -0.021 0.000 0.832 280 E CB -0.640 29.114 29.700 0.090 0.000 0.756 280 E HN 0.288 nan 8.360 nan 0.000 0.491 281 L N -1.055 120.047 121.223 -0.201 0.000 2.276 281 L HA 0.118 4.534 4.340 0.127 0.000 0.194 281 L C 0.689 177.481 176.870 -0.130 0.000 1.099 281 L CA 0.237 54.935 54.840 -0.237 0.000 0.800 281 L CB -0.207 41.577 42.059 -0.458 0.000 0.994 281 L HN -0.137 nan 8.230 nan 0.000 0.475 282 S N 0.857 116.485 115.700 -0.121 0.000 3.559 282 S HA -0.155 4.391 4.470 0.127 0.000 0.369 282 S C -0.017 174.579 174.600 -0.006 0.000 0.987 282 S CA 0.202 58.374 58.200 -0.047 0.000 1.187 282 S CB -1.622 61.563 63.200 -0.024 0.000 0.914 282 S HN 0.244 nan 8.310 nan 0.000 0.480 283 I N 1.329 121.896 120.570 -0.006 0.000 2.365 283 I HA 0.340 4.586 4.170 0.127 0.000 0.291 283 I C 0.564 176.756 176.117 0.124 0.000 1.004 283 I CA -0.290 61.054 61.300 0.073 0.000 1.311 283 I CB 0.968 39.031 38.000 0.105 0.000 1.401 283 I HN 0.243 nan 8.210 nan 0.000 0.491 284 I N 6.091 126.741 120.570 0.134 0.000 2.306 284 I HA 0.084 4.330 4.170 0.127 0.000 0.288 284 I C 1.463 177.649 176.117 0.116 0.000 1.036 284 I CA -0.351 61.032 61.300 0.138 0.000 1.221 284 I CB 0.733 38.822 38.000 0.147 0.000 1.385 284 I HN 0.715 nan 8.210 nan 0.000 0.472 285 H N 5.453 124.542 119.070 0.031 0.000 2.319 285 H HA -0.257 4.375 4.556 0.125 0.000 0.297 285 H C 1.694 176.948 175.328 -0.124 0.000 1.097 285 H CA 2.340 58.311 56.048 -0.127 0.000 1.285 285 H CB 0.421 30.047 29.762 -0.227 0.000 1.368 285 H HN 0.857 nan 8.280 nan 0.000 0.495 286 C N 0.261 119.604 119.300 0.071 0.000 4.784 286 C HA -0.226 4.310 4.460 0.127 0.000 0.261 286 C C 0.496 175.504 174.990 0.028 0.000 1.492 286 C CA 1.522 60.540 59.018 0.000 0.000 1.622 286 C CB -1.843 25.855 27.740 -0.070 0.000 1.855 286 C HN 0.838 nan 8.230 nan 0.000 0.662 287 D N -0.426 120.106 120.400 0.220 0.000 2.996 287 D HA 0.304 5.020 4.640 0.127 0.000 0.343 287 D C 0.081 176.453 176.300 0.120 0.000 1.574 287 D CA -0.225 53.857 54.000 0.137 0.000 0.773 287 D CB -0.084 40.725 40.800 0.015 0.000 1.241 287 D HN 0.569 nan 8.370 nan 0.000 0.469 288 L N 1.711 122.935 121.223 0.002 0.000 2.453 288 L HA 0.265 4.681 4.340 0.127 0.000 0.272 288 L C 0.501 177.173 176.870 -0.330 0.000 1.182 288 L CA 0.608 55.285 54.840 -0.271 0.000 0.858 288 L CB 0.387 42.290 42.059 -0.260 0.000 1.120 288 L HN 0.142 nan 8.230 nan 0.000 0.474 289 K N 1.698 121.846 120.400 -0.420 0.000 2.685 289 K HA 0.339 4.735 4.320 0.127 0.000 0.290 289 K C -2.825 173.555 176.600 -0.367 0.000 1.018 289 K CA -1.413 54.474 56.287 -0.667 0.000 0.860 289 K CB 0.885 33.045 32.500 -0.565 0.000 1.498 289 K HN -0.080 nan 8.250 nan 0.000 0.390 290 P HA -0.242 nan 4.420 nan 0.000 0.217 290 P C 0.438 177.728 177.300 -0.017 0.000 1.162 290 P CA 1.757 64.823 63.100 -0.056 0.000 0.901 290 P CB 0.089 31.890 31.700 0.167 0.000 0.793 291 E N -1.163 119.035 120.200 -0.003 0.000 2.219 291 E HA -0.155 4.271 4.350 0.127 0.000 0.198 291 E C 1.238 177.821 176.600 -0.028 0.000 0.998 291 E CA 0.991 57.403 56.400 0.020 0.000 0.818 291 E CB -0.730 28.964 29.700 -0.010 0.000 0.741 291 E HN 0.289 nan 8.360 nan 0.000 0.477 292 N N -0.140 118.507 118.700 -0.089 0.000 2.270 292 N HA 0.126 4.942 4.740 0.127 0.000 0.198 292 N C -0.478 174.956 175.510 -0.126 0.000 1.117 292 N CA 0.227 53.216 53.050 -0.102 0.000 0.845 292 N CB 0.634 39.052 38.487 -0.115 0.000 0.980 292 N HN 0.162 nan 8.380 nan 0.000 0.486 293 I N 1.501 121.995 120.570 -0.126 0.000 2.355 293 I HA 0.264 4.510 4.170 0.127 0.000 0.288 293 I C -0.880 175.176 176.117 -0.101 0.000 0.999 293 I CA -0.702 60.517 61.300 -0.135 0.000 1.163 293 I CB 1.244 39.123 38.000 -0.201 0.000 1.316 293 I HN -0.324 nan 8.210 nan 0.000 0.454 294 L N 6.672 127.860 121.223 -0.058 0.000 2.342 294 L HA 0.515 4.931 4.340 0.127 0.000 0.271 294 L C -0.132 176.739 176.870 0.001 0.000 1.008 294 L CA -0.445 54.380 54.840 -0.024 0.000 0.818 294 L CB 1.665 43.716 42.059 -0.013 0.000 1.296 294 L HN 0.407 nan 8.230 nan 0.000 0.427 295 L N 1.232 122.476 121.223 0.036 0.000 2.426 295 L HA 0.056 4.472 4.340 0.127 0.000 0.271 295 L C 1.209 178.117 176.870 0.064 0.000 1.169 295 L CA -0.040 54.852 54.840 0.086 0.000 0.836 295 L CB 1.020 43.169 42.059 0.150 0.000 1.112 295 L HN 0.866 nan 8.230 nan 0.000 0.465 296 C N 2.701 122.047 119.300 0.076 0.000 2.457 296 C HA -0.003 4.533 4.460 0.127 0.000 0.278 296 C C 1.023 176.036 174.990 0.038 0.000 1.309 296 C CA 0.293 59.343 59.018 0.053 0.000 1.735 296 C CB -0.824 26.949 27.740 0.056 0.000 1.992 296 C HN 0.902 nan 8.230 nan 0.000 0.493 297 N N -0.687 118.045 118.700 0.053 0.000 2.336 297 N HA 0.234 5.050 4.740 0.127 0.000 0.290 297 N C -2.335 173.223 175.510 0.080 0.000 1.058 297 N CA -1.169 51.907 53.050 0.043 0.000 0.865 297 N CB 2.105 40.616 38.487 0.040 0.000 1.581 297 N HN -0.043 nan 8.380 nan 0.000 0.480 298 P HA -0.143 nan 4.420 nan 0.000 0.229 298 P C 0.341 177.725 177.300 0.140 0.000 1.150 298 P CA 1.021 64.235 63.100 0.190 0.000 0.765 298 P CB 0.347 32.194 31.700 0.246 0.000 0.783 299 K N -0.256 120.197 120.400 0.089 0.000 2.190 299 K HA 0.118 4.514 4.320 0.127 0.000 0.202 299 K C 1.539 178.174 176.600 0.058 0.000 1.045 299 K CA 0.374 56.699 56.287 0.062 0.000 0.976 299 K CB 0.007 32.533 32.500 0.042 0.000 0.849 299 K HN 0.211 nan 8.250 nan 0.000 0.468 300 R N 0.974 121.512 120.500 0.063 0.000 2.574 300 R HA 0.096 4.512 4.340 0.127 0.000 0.266 300 R C 1.372 177.730 176.300 0.097 0.000 1.157 300 R CA 0.307 56.444 56.100 0.062 0.000 1.187 300 R CB 0.436 30.768 30.300 0.054 0.000 1.179 300 R HN 0.134 nan 8.270 nan 0.000 0.600 301 S N -0.923 114.834 115.700 0.095 0.000 2.554 301 S HA 0.227 4.773 4.470 0.127 0.000 0.226 301 S C 0.491 175.235 174.600 0.241 0.000 0.980 301 S CA -0.511 57.779 58.200 0.150 0.000 0.939 301 S CB 0.547 63.751 63.200 0.007 0.000 0.832 301 S HN 0.613 nan 8.310 nan 0.000 0.486 302 A N 2.464 125.392 122.820 0.181 0.000 2.462 302 A HA 0.635 5.031 4.320 0.127 0.000 0.243 302 A C 0.300 178.011 177.584 0.211 0.000 1.076 302 A CA -0.626 51.531 52.037 0.200 0.000 0.773 302 A CB -0.246 18.829 19.000 0.125 0.000 1.010 302 A HN 0.849 nan 8.150 nan 0.000 0.493 303 I N -1.561 119.156 120.570 0.245 0.000 3.108 303 I HA 0.852 5.098 4.170 0.127 0.000 0.312 303 I C -0.602 175.638 176.117 0.205 0.000 1.095 303 I CA -1.180 60.220 61.300 0.168 0.000 1.000 303 I CB 2.336 40.383 38.000 0.078 0.000 1.229 303 I HN 0.513 nan 8.210 nan 0.000 0.454 304 K N 2.622 123.100 120.400 0.130 0.000 2.502 304 K HA 0.631 5.027 4.320 0.127 0.000 0.257 304 K C -1.500 175.157 176.600 0.096 0.000 0.938 304 K CA -0.560 55.816 56.287 0.150 0.000 0.819 304 K CB 2.992 35.564 32.500 0.119 0.000 1.333 304 K HN 0.533 nan 8.250 nan 0.000 0.434 305 I N 3.099 123.755 120.570 0.143 0.000 2.385 305 I HA 0.301 4.547 4.170 0.127 0.000 0.294 305 I C 0.157 176.384 176.117 0.183 0.000 0.988 305 I CA -0.755 60.601 61.300 0.093 0.000 1.265 305 I CB 1.342 39.404 38.000 0.104 0.000 1.388 305 I HN 0.332 nan 8.210 nan 0.000 0.480 306 V N 1.233 121.185 119.914 0.064 0.000 3.182 306 V HA 0.646 4.842 4.120 0.127 0.000 0.311 306 V C -0.577 175.542 176.094 0.042 0.000 1.221 306 V CA -0.836 61.491 62.300 0.045 0.000 1.060 306 V CB 1.591 33.333 31.823 -0.136 0.000 1.164 306 V HN 0.847 nan 8.190 nan 0.000 0.466 307 D N -0.547 119.836 120.400 -0.029 0.000 3.908 307 D HA -0.220 4.496 4.640 0.127 0.000 0.237 307 D C -0.671 175.516 176.300 -0.188 0.000 1.091 307 D CA 0.899 54.843 54.000 -0.095 0.000 1.147 307 D CB -1.230 39.493 40.800 -0.127 0.000 0.857 307 D HN 0.667 nan 8.370 nan 0.000 0.410 308 F N 0.843 120.715 119.950 -0.128 0.000 2.684 308 F HA 0.383 4.986 4.527 0.126 0.000 0.298 308 F C 2.161 177.874 175.800 -0.146 0.000 1.120 308 F CA 0.055 57.949 58.000 -0.177 0.000 1.332 308 F CB 0.818 39.782 39.000 -0.061 0.000 0.986 308 F HN 0.406 nan 8.300 nan 0.000 0.524 309 G N -0.771 108.001 108.800 -0.046 0.000 2.534 309 G HA2 -0.132 3.904 3.960 0.127 0.000 0.217 309 G HA3 -0.132 3.904 3.960 0.127 0.000 0.217 309 G C 1.348 176.219 174.900 -0.047 0.000 1.128 309 G CA 0.592 45.674 45.100 -0.029 0.000 0.784 309 G HN 0.293 nan 8.290 nan 0.000 0.542 310 S N 0.301 115.923 115.700 -0.129 0.000 2.568 310 S HA 0.314 4.860 4.470 0.127 0.000 0.232 310 S C 0.947 175.462 174.600 -0.141 0.000 0.975 310 S CA -0.458 57.661 58.200 -0.136 0.000 0.949 310 S CB 0.627 63.738 63.200 -0.149 0.000 0.829 310 S HN 0.220 nan 8.310 nan 0.000 0.479 311 S N 1.790 117.417 115.700 -0.122 0.000 2.661 311 S HA 0.655 5.201 4.470 0.127 0.000 0.265 311 S C 0.290 174.934 174.600 0.074 0.000 1.225 311 S CA -0.502 57.665 58.200 -0.055 0.000 0.986 311 S CB 0.690 63.895 63.200 0.009 0.000 1.008 311 S HN 0.738 nan 8.310 nan 0.000 0.565 312 C N -0.559 118.808 119.300 0.112 0.000 3.224 312 C HA 0.525 5.061 4.460 0.127 0.000 0.348 312 C C -1.301 173.763 174.990 0.123 0.000 1.242 312 C CA -1.158 57.946 59.018 0.143 0.000 1.180 312 C CB 0.175 28.050 27.740 0.224 0.000 1.458 312 C HN 0.841 nan 8.230 nan 0.000 0.485 313 Q N 0.737 120.592 119.800 0.091 0.000 2.212 313 Q HA 0.600 5.016 4.340 0.127 0.000 0.238 313 Q C -0.208 175.828 176.000 0.060 0.000 0.955 313 Q CA -0.817 55.024 55.803 0.062 0.000 0.906 313 Q CB 0.996 29.752 28.738 0.030 0.000 1.215 313 Q HN 0.674 nan 8.270 nan 0.000 0.478 314 L N 0.911 122.160 121.223 0.043 0.000 2.543 314 L HA 0.209 4.625 4.340 0.127 0.000 0.285 314 L C 0.502 177.365 176.870 -0.011 0.000 1.236 314 L CA 1.782 56.637 54.840 0.025 0.000 0.871 314 L CB -0.053 42.015 42.059 0.014 0.000 1.121 314 L HN 0.804 nan 8.230 nan 0.000 0.501 315 G N 1.786 110.554 108.800 -0.053 0.000 2.498 315 G HA2 0.481 4.517 3.960 0.127 0.000 0.181 315 G HA3 0.481 4.517 3.960 0.127 0.000 0.181 315 G C -0.990 173.832 174.900 -0.131 0.000 1.169 315 G CA 0.098 45.152 45.100 -0.076 0.000 0.992 315 G HN 0.775 nan 8.290 nan 0.000 0.490 316 Q N -1.082 118.637 119.800 -0.135 0.000 2.312 316 Q HA 0.726 5.142 4.340 0.127 0.000 0.236 316 Q C 0.606 176.463 176.000 -0.239 0.000 0.965 316 Q CA 0.599 56.303 55.803 -0.164 0.000 0.894 316 Q CB 0.022 28.683 28.738 -0.129 0.000 1.225 316 Q HN 2.074 nan 8.270 nan 0.000 0.478 317 R N 1.874 122.224 120.500 -0.251 0.000 3.657 317 R HA 0.479 4.895 4.340 0.127 0.000 0.220 317 R C 1.048 177.205 176.300 -0.239 0.000 1.548 317 R CA 0.320 56.252 56.100 -0.281 0.000 1.465 317 R CB -1.429 28.713 30.300 -0.263 0.000 1.330 317 R HN 0.999 nan 8.270 nan 0.000 0.707 318 I N -2.097 118.228 120.570 -0.409 0.000 2.454 318 I HA -0.008 4.238 4.170 0.127 0.000 0.254 318 I C 0.267 176.232 176.117 -0.253 0.000 1.156 318 I CA 0.738 61.800 61.300 -0.398 0.000 1.433 318 I CB -0.412 37.281 38.000 -0.510 0.000 1.082 318 I HN 0.573 nan 8.210 nan 0.000 0.432 319 Y N -0.291 120.064 120.300 0.092 0.000 2.534 319 Y HA 0.723 5.348 4.550 0.124 0.000 0.345 319 Y C -0.349 175.648 175.900 0.162 0.000 1.031 319 Y CA -1.299 56.859 58.100 0.096 0.000 1.022 319 Y CB 0.790 39.290 38.460 0.068 0.000 1.292 319 Y HN -0.077 nan 8.280 nan 0.000 0.459 323 Q N 1.187 120.951 119.800 -0.060 0.000 3.043 323 Q HA -0.052 4.364 4.340 0.127 0.000 0.026 323 Q C -0.859 175.161 176.000 0.033 0.000 1.654 323 Q CA 0.418 56.224 55.803 0.006 0.000 0.229 323 Q CB -0.497 28.259 28.738 0.030 0.000 2.065 323 Q HN 0.849 nan 8.270 nan 0.000 0.318 324 S N 0.493 116.250 115.700 0.096 0.000 2.549 324 S HA 0.097 4.643 4.470 0.127 0.000 0.279 324 S C 1.135 175.778 174.600 0.071 0.000 1.321 324 S CA -0.093 58.154 58.200 0.077 0.000 1.054 324 S CB 1.202 64.508 63.200 0.177 0.000 0.899 324 S HN 0.527 nan 8.310 nan 0.000 0.497 325 R N 1.858 122.323 120.500 -0.058 0.000 2.136 325 R HA -0.187 4.229 4.340 0.127 0.000 0.242 325 R C 1.354 177.709 176.300 0.092 0.000 1.131 325 R CA 2.051 58.137 56.100 -0.024 0.000 0.937 325 R CB -0.406 29.843 30.300 -0.085 0.000 0.863 325 R HN 0.656 nan 8.270 nan 0.000 0.435 326 F N -0.660 119.187 119.950 -0.173 0.000 2.236 326 F HA -0.182 4.419 4.527 0.124 0.000 0.302 326 F C 1.425 176.932 175.800 -0.488 0.000 1.073 326 F CA 0.950 58.698 58.000 -0.420 0.000 1.336 326 F CB -0.734 37.784 39.000 -0.803 0.000 1.040 326 F HN 0.155 nan 8.300 nan 0.000 0.507 327 Y N -0.970 119.542 120.300 0.353 0.000 2.555 327 Y HA 0.262 4.884 4.550 0.121 0.000 0.259 327 Y C 1.014 177.131 175.900 0.362 0.000 1.179 327 Y CA -0.860 57.446 58.100 0.344 0.000 1.230 327 Y CB -0.378 38.210 38.460 0.213 0.000 1.146 327 Y HN -0.210 nan 8.280 nan 0.000 0.526 328 R N 2.263 122.943 120.500 0.300 0.000 2.370 328 R HA 0.197 4.613 4.340 0.127 0.000 0.309 328 R C 0.457 176.704 176.300 -0.088 0.000 1.059 328 R CA 0.024 56.192 56.100 0.113 0.000 0.981 328 R CB 0.464 30.781 30.300 0.028 0.000 0.972 328 R HN 0.305 nan 8.270 nan 0.000 0.437 329 S N 4.433 119.935 115.700 -0.331 0.000 2.584 329 S HA 0.147 4.692 4.470 0.127 0.000 0.270 329 S C -1.795 172.328 174.600 -0.795 0.000 1.346 329 S CA -1.193 56.374 58.200 -1.055 0.000 1.018 329 S CB 1.267 64.115 63.200 -0.588 0.000 0.899 329 S HN 0.506 nan 8.310 nan 0.000 0.542 330 P HA -0.162 nan 4.420 nan 0.000 0.215 330 P C 1.692 178.807 177.300 -0.308 0.000 1.153 330 P CA 1.383 64.156 63.100 -0.545 0.000 0.853 330 P CB -0.077 31.369 31.700 -0.423 0.000 0.788 331 E N -0.123 119.926 120.200 -0.252 0.000 2.085 331 E HA -0.130 4.296 4.350 0.127 0.000 0.194 331 E C 1.963 178.536 176.600 -0.046 0.000 0.994 331 E CA 1.361 57.698 56.400 -0.105 0.000 0.801 331 E CB -1.609 28.073 29.700 -0.030 0.000 0.743 331 E HN 0.104 nan 8.360 nan 0.000 0.453 332 V N 1.886 121.752 119.914 -0.080 0.000 2.307 332 V HA -0.221 3.975 4.120 0.127 0.000 0.245 332 V C 2.723 178.808 176.094 -0.014 0.000 1.045 332 V CA 1.515 63.798 62.300 -0.030 0.000 1.024 332 V CB -0.568 31.192 31.823 -0.105 0.000 0.651 332 V HN 0.163 nan 8.190 nan 0.000 0.449 333 L N -0.710 120.467 121.223 -0.076 0.000 2.127 333 L HA -0.179 4.237 4.340 0.127 0.000 0.211 333 L C 2.205 179.151 176.870 0.127 0.000 1.089 333 L CA 1.439 56.267 54.840 -0.019 0.000 0.757 333 L CB -0.387 41.540 42.059 -0.220 0.000 0.899 333 L HN 0.316 nan 8.230 nan 0.000 0.434 334 L N -0.753 120.503 121.223 0.055 0.000 2.492 334 L HA 0.117 4.533 4.340 0.127 0.000 0.223 334 L C 1.345 178.260 176.870 0.076 0.000 1.132 334 L CA 0.521 55.426 54.840 0.109 0.000 0.850 334 L CB -0.358 41.699 42.059 -0.004 0.000 0.966 334 L HN 0.463 nan 8.230 nan 0.000 0.454 335 G N 0.353 109.195 108.800 0.069 0.000 2.182 335 G HA2 -0.268 3.768 3.960 0.127 0.000 0.248 335 G HA3 -0.268 3.768 3.960 0.127 0.000 0.248 335 G C 0.093 175.024 174.900 0.051 0.000 1.042 335 G CA 0.056 45.198 45.100 0.069 0.000 0.775 335 G HN 0.208 nan 8.290 nan 0.000 0.501 336 M N -0.368 119.261 119.600 0.048 0.000 2.649 336 M HA 0.470 5.026 4.480 0.127 0.000 0.294 336 M C -2.078 174.245 176.300 0.038 0.000 1.206 336 M CA -2.084 53.230 55.300 0.024 0.000 0.928 336 M CB 0.630 33.228 32.600 -0.004 0.000 1.571 336 M HN -0.082 nan 8.290 nan 0.000 0.501 337 P HA 0.081 nan 4.420 nan 0.000 0.268 337 P C -1.772 175.512 177.300 -0.027 0.000 1.204 337 P CA 0.197 63.233 63.100 -0.107 0.000 0.768 337 P CB 0.037 31.680 31.700 -0.094 0.000 0.842 338 Y N 0.261 120.562 120.300 0.001 0.000 2.562 338 Y HA 0.807 5.429 4.550 0.120 0.000 0.343 338 Y C -0.275 175.638 175.900 0.021 0.000 1.025 338 Y CA -1.309 56.797 58.100 0.011 0.000 1.082 338 Y CB 1.389 39.858 38.460 0.016 0.000 1.264 338 Y HN 0.360 nan 8.280 nan 0.000 0.478 339 D N 1.172 121.734 120.400 0.270 0.000 2.904 339 D HA 0.160 4.876 4.640 0.127 0.000 0.290 339 D C 0.324 176.741 176.300 0.195 0.000 1.180 339 D CA -0.685 53.428 54.000 0.188 0.000 1.065 339 D CB 0.458 41.319 40.800 0.101 0.000 1.386 339 D HN 0.497 nan 8.370 nan 0.000 0.599 340 L N 0.533 121.840 121.223 0.141 0.000 2.261 340 L HA 0.017 4.433 4.340 0.127 0.000 0.216 340 L C 2.519 179.470 176.870 0.134 0.000 1.114 340 L CA 1.892 56.809 54.840 0.129 0.000 0.777 340 L CB -1.257 40.862 42.059 0.100 0.000 0.910 340 L HN 0.645 nan 8.230 nan 0.000 0.440 341 A N 0.305 123.207 122.820 0.138 0.000 1.978 341 A HA -0.214 4.182 4.320 0.127 0.000 0.220 341 A C 2.232 179.920 177.584 0.173 0.000 1.170 341 A CA 1.772 53.900 52.037 0.150 0.000 0.636 341 A CB -0.938 18.147 19.000 0.142 0.000 0.810 341 A HN 0.597 nan 8.150 nan 0.000 0.448 342 I N -2.767 117.894 120.570 0.152 0.000 2.423 342 I HA -0.215 4.031 4.170 0.127 0.000 0.254 342 I C 1.368 177.601 176.117 0.193 0.000 1.151 342 I CA 2.126 63.513 61.300 0.145 0.000 1.421 342 I CB -0.535 37.496 38.000 0.051 0.000 1.079 342 I HN 0.030 nan 8.210 nan 0.000 0.431 343 D N 1.095 121.590 120.400 0.158 0.000 2.144 343 D HA -0.171 4.545 4.640 0.127 0.000 0.200 343 D C 2.036 178.425 176.300 0.149 0.000 0.978 343 D CA 1.444 55.528 54.000 0.139 0.000 0.833 343 D CB -0.149 40.721 40.800 0.115 0.000 0.961 343 D HN 0.387 nan 8.370 nan 0.000 0.470 344 M N -0.084 119.616 119.600 0.166 0.000 2.159 344 M HA -0.103 4.452 4.480 0.127 0.000 0.263 344 M C 1.862 178.270 176.300 0.181 0.000 1.063 344 M CA 1.197 56.588 55.300 0.152 0.000 1.110 344 M CB -0.455 32.238 32.600 0.154 0.000 1.374 344 M HN 0.225 nan 8.290 nan 0.000 0.411 345 W N 0.147 121.488 121.300 0.068 0.000 2.335 345 W HA -0.197 4.501 4.660 0.064 0.000 0.311 345 W C 1.926 178.512 176.519 0.113 0.000 1.213 345 W CA 1.925 59.317 57.345 0.078 0.000 1.274 345 W CB -0.897 28.608 29.460 0.075 0.000 1.148 345 W HN 0.231 nan 8.180 nan 0.000 0.498 346 S N 1.336 117.250 115.700 0.357 0.000 2.359 346 S HA -0.255 4.291 4.470 0.127 0.000 0.224 346 S C 1.736 176.390 174.600 0.091 0.000 1.035 346 S CA 1.738 60.100 58.200 0.271 0.000 1.018 346 S CB -0.935 62.392 63.200 0.212 0.000 0.876 346 S HN 0.281 nan 8.310 nan 0.000 0.448 347 L N 1.995 123.245 121.223 0.046 0.000 2.042 347 L HA -0.027 4.389 4.340 0.127 0.000 0.210 347 L C 2.231 179.087 176.870 -0.024 0.000 1.076 347 L CA 2.125 56.969 54.840 0.007 0.000 0.749 347 L CB -1.348 40.728 42.059 0.027 0.000 0.893 347 L HN 0.309 nan 8.230 nan 0.000 0.432 348 G N -1.501 107.241 108.800 -0.097 0.000 2.418 348 G HA2 -0.259 3.777 3.960 0.127 0.000 0.217 348 G HA3 -0.259 3.777 3.960 0.127 0.000 0.217 348 G C 1.582 176.348 174.900 -0.223 0.000 1.158 348 G CA 0.956 45.934 45.100 -0.203 0.000 0.771 348 G HN 0.539 nan 8.290 nan 0.000 0.545 349 C N 0.209 119.383 119.300 -0.211 0.000 2.440 349 C HA 0.108 4.644 4.460 0.127 0.000 0.278 349 C C 2.809 177.830 174.990 0.052 0.000 1.295 349 C CA 0.260 59.200 59.018 -0.130 0.000 1.738 349 C CB -0.898 26.885 27.740 0.072 0.000 1.987 349 C HN 0.466 nan 8.230 nan 0.000 0.492 350 I N 0.550 121.181 120.570 0.101 0.000 2.202 350 I HA -0.185 4.061 4.170 0.127 0.000 0.242 350 I C 2.385 178.566 176.117 0.107 0.000 1.091 350 I CA 1.464 62.823 61.300 0.099 0.000 1.368 350 I CB -0.387 37.597 38.000 -0.026 0.000 1.058 350 I HN 0.305 nan 8.210 nan 0.000 0.410 351 L N -0.068 121.215 121.223 0.100 0.000 2.042 351 L HA -0.223 4.193 4.340 0.127 0.000 0.210 351 L C 2.597 179.628 176.870 0.267 0.000 1.076 351 L CA 1.125 56.089 54.840 0.206 0.000 0.749 351 L CB -0.751 41.446 42.059 0.230 0.000 0.893 351 L HN 0.106 nan 8.230 nan 0.000 0.432 352 V N -0.088 119.905 119.914 0.131 0.000 2.343 352 V HA -0.300 3.896 4.120 0.127 0.000 0.247 352 V C 2.484 178.658 176.094 0.132 0.000 1.051 352 V CA 2.033 64.406 62.300 0.123 0.000 1.036 352 V CB -0.469 31.290 31.823 -0.107 0.000 0.654 352 V HN 0.502 nan 8.190 nan 0.000 0.451 353 E N -0.447 119.813 120.200 0.100 0.000 2.077 353 E HA -0.242 4.184 4.350 0.127 0.000 0.193 353 E C 2.280 178.982 176.600 0.171 0.000 0.989 353 E CA 1.310 57.786 56.400 0.128 0.000 0.800 353 E CB -0.064 29.748 29.700 0.187 0.000 0.746 353 E HN 0.328 nan 8.360 nan 0.000 0.452 354 M N -0.017 119.702 119.600 0.198 0.000 2.202 354 M HA -0.148 4.408 4.480 0.127 0.000 0.262 354 M C 2.049 178.483 176.300 0.223 0.000 1.063 354 M CA 1.628 57.059 55.300 0.219 0.000 1.097 354 M CB -1.078 31.688 32.600 0.276 0.000 1.382 354 M HN 0.249 nan 8.290 nan 0.000 0.413 355 H N -0.296 118.841 119.070 0.113 0.000 2.486 355 H HA 0.037 4.669 4.556 0.127 0.000 0.287 355 H C 1.853 177.234 175.328 0.089 0.000 1.010 355 H CA 1.939 58.034 56.048 0.079 0.000 1.324 355 H CB 0.310 30.100 29.762 0.048 0.000 1.446 355 H HN 0.416 nan 8.280 nan 0.000 0.537 356 T N -4.255 110.309 114.554 0.016 0.000 3.037 356 T HA 0.256 4.682 4.350 0.127 0.000 0.251 356 T C 1.840 176.536 174.700 -0.007 0.000 1.079 356 T CA 0.680 62.746 62.100 -0.057 0.000 1.067 356 T CB 0.133 68.993 68.868 -0.013 0.000 0.948 356 T HN 0.467 nan 8.240 nan 0.000 0.496 357 G N 0.831 109.666 108.800 0.058 0.000 2.241 357 G HA2 -0.204 3.832 3.960 0.127 0.000 0.244 357 G HA3 -0.204 3.832 3.960 0.127 0.000 0.244 357 G C -0.161 174.852 174.900 0.187 0.000 0.998 357 G CA 0.141 45.315 45.100 0.124 0.000 0.621 357 G HN 0.669 nan 8.290 nan 0.000 0.519 358 E N 0.689 120.943 120.200 0.091 0.000 2.277 358 E HA 0.529 4.955 4.350 0.127 0.000 0.266 358 E C -2.769 173.821 176.600 -0.018 0.000 0.901 358 E CA -2.308 54.113 56.400 0.036 0.000 0.782 358 E CB 2.266 31.949 29.700 -0.028 0.000 1.228 358 E HN 0.053 nan 8.360 nan 0.000 0.424 359 P HA -0.069 nan 4.420 nan 0.000 0.267 359 P C 0.184 177.308 177.300 -0.294 0.000 1.205 359 P CA -0.064 62.923 63.100 -0.189 0.000 0.765 359 P CB 0.510 31.936 31.700 -0.457 0.000 0.828 360 L N 4.637 125.644 121.223 -0.360 0.000 2.017 360 L HA 0.036 4.452 4.340 0.127 0.000 0.208 360 L C 0.186 176.675 176.870 -0.634 0.000 1.073 360 L CA 1.975 56.453 54.840 -0.605 0.000 0.745 360 L CB -0.598 40.886 42.059 -0.959 0.000 0.894 360 L HN 0.174 nan 8.230 nan 0.000 0.432 361 F N -0.038 119.774 119.950 -0.231 0.000 2.532 361 F HA 0.381 4.977 4.527 0.114 0.000 0.365 361 F C 0.342 175.894 175.800 -0.413 0.000 1.112 361 F CA -0.974 56.900 58.000 -0.210 0.000 1.082 361 F CB 0.486 39.442 39.000 -0.073 0.000 1.319 361 F HN -0.055 nan 8.300 nan 0.000 0.457 362 S N 0.730 116.208 115.700 -0.369 0.000 3.315 362 S HA 0.557 5.103 4.470 0.127 0.000 0.195 362 S C 0.405 174.900 174.600 -0.174 0.000 1.394 362 S CA -0.701 56.979 58.200 -0.867 0.000 0.983 362 S CB 0.226 62.875 63.200 -0.919 0.000 1.370 362 S HN 0.719 nan 8.310 nan 0.000 0.491 363 G N 0.797 109.679 108.800 0.137 0.000 2.403 363 G HA2 0.504 4.540 3.960 0.127 0.000 0.259 363 G HA3 0.504 4.540 3.960 0.127 0.000 0.259 363 G C 0.850 175.922 174.900 0.286 0.000 1.244 363 G CA -0.448 44.775 45.100 0.206 0.000 0.849 363 G HN 0.777 nan 8.290 nan 0.000 0.532 364 A N 2.190 125.119 122.820 0.182 0.000 2.072 364 A HA 0.236 4.632 4.320 0.127 0.000 0.216 364 A C 1.107 178.754 177.584 0.106 0.000 1.156 364 A CA 1.189 53.313 52.037 0.145 0.000 0.701 364 A CB -0.349 18.712 19.000 0.102 0.000 0.816 364 A HN 0.931 nan 8.150 nan 0.000 0.458 365 N N -3.223 115.542 118.700 0.107 0.000 3.020 365 N HA 0.212 5.028 4.740 0.127 0.000 0.248 365 N C -0.086 175.482 175.510 0.097 0.000 1.480 365 N CA -0.362 52.739 53.050 0.084 0.000 0.874 365 N CB 0.217 38.747 38.487 0.072 0.000 1.433 365 N HN -0.062 nan 8.380 nan 0.000 0.530 366 E N -0.508 119.755 120.200 0.105 0.000 2.110 366 E HA -0.135 4.291 4.350 0.127 0.000 0.193 366 E C 1.225 177.947 176.600 0.204 0.000 0.988 366 E CA 1.516 58.001 56.400 0.142 0.000 0.804 366 E CB -0.108 29.710 29.700 0.197 0.000 0.745 366 E HN 0.390 nan 8.360 nan 0.000 0.458 367 V N 1.512 121.576 119.914 0.251 0.000 2.307 367 V HA -0.247 3.949 4.120 0.127 0.000 0.245 367 V C 2.113 178.261 176.094 0.089 0.000 1.045 367 V CA 2.124 64.588 62.300 0.274 0.000 1.024 367 V CB -0.491 31.427 31.823 0.158 0.000 0.651 367 V HN 0.246 nan 8.190 nan 0.000 0.449 368 D N -0.457 120.006 120.400 0.105 0.000 2.144 368 D HA -0.234 4.482 4.640 0.127 0.000 0.199 368 D C 2.136 178.457 176.300 0.035 0.000 0.984 368 D CA 1.494 55.571 54.000 0.128 0.000 0.834 368 D CB -0.061 40.839 40.800 0.166 0.000 0.955 368 D HN 0.418 nan 8.370 nan 0.000 0.465 369 Q N -0.507 119.302 119.800 0.015 0.000 2.050 369 Q HA -0.142 4.274 4.340 0.127 0.000 0.202 369 Q C 2.009 177.891 176.000 -0.197 0.000 0.980 369 Q CA 1.622 57.406 55.803 -0.032 0.000 0.840 369 Q CB -0.477 28.264 28.738 0.005 0.000 0.898 369 Q HN 0.352 nan 8.270 nan 0.000 0.424 370 M N 0.219 119.619 119.600 -0.334 0.000 2.159 370 M HA -0.100 4.456 4.480 0.127 0.000 0.263 370 M C 1.428 177.490 176.300 -0.396 0.000 1.063 370 M CA 1.654 56.647 55.300 -0.512 0.000 1.110 370 M CB -0.480 31.485 32.600 -1.058 0.000 1.374 370 M HN 0.255 nan 8.290 nan 0.000 0.411 371 N N 0.133 118.586 118.700 -0.413 0.000 2.166 371 N HA -0.163 4.652 4.740 0.127 0.000 0.186 371 N C 1.592 176.826 175.510 -0.459 0.000 1.019 371 N CA 1.408 54.099 53.050 -0.597 0.000 0.856 371 N CB -0.148 37.633 38.487 -1.177 0.000 0.993 371 N HN 0.505 nan 8.380 nan 0.000 0.426 372 K N 0.563 120.813 120.400 -0.250 0.000 2.148 372 K HA 0.033 4.428 4.320 0.127 0.000 0.204 372 K C 2.047 178.595 176.600 -0.086 0.000 1.050 372 K CA 0.540 56.812 56.287 -0.025 0.000 0.942 372 K CB 0.064 32.639 32.500 0.124 0.000 0.724 372 K HN 0.153 nan 8.250 nan 0.000 0.446 373 I N 0.412 120.750 120.570 -0.387 0.000 2.252 373 I HA -0.244 4.002 4.170 0.127 0.000 0.245 373 I C 2.055 178.068 176.117 -0.175 0.000 1.102 373 I CA 0.866 61.754 61.300 -0.687 0.000 1.385 373 I CB -0.080 37.552 38.000 -0.613 0.000 1.064 373 I HN -0.089 nan 8.210 nan 0.000 0.414 374 V N 0.667 120.534 119.914 -0.078 0.000 2.407 374 V HA -0.268 3.928 4.120 0.127 0.000 0.248 374 V C 2.302 178.432 176.094 0.060 0.000 1.055 374 V CA 1.783 64.116 62.300 0.055 0.000 1.049 374 V CB -0.677 31.169 31.823 0.038 0.000 0.662 374 V HN 0.439 nan 8.190 nan 0.000 0.455 375 E N -0.229 119.989 120.200 0.031 0.000 2.130 375 E HA -0.199 4.227 4.350 0.127 0.000 0.196 375 E C 2.149 178.814 176.600 0.108 0.000 0.998 375 E CA 1.679 58.131 56.400 0.086 0.000 0.806 375 E CB -0.122 29.653 29.700 0.126 0.000 0.738 375 E HN 0.514 nan 8.360 nan 0.000 0.459 376 V N 0.368 120.365 119.914 0.138 0.000 2.575 376 V HA -0.079 4.117 4.120 0.127 0.000 0.242 376 V C 1.903 178.058 176.094 0.102 0.000 1.045 376 V CA 0.948 63.336 62.300 0.147 0.000 1.065 376 V CB 0.006 31.999 31.823 0.284 0.000 0.717 376 V HN 0.201 nan 8.190 nan 0.000 0.467 377 L N -0.350 120.928 121.223 0.091 0.000 2.616 377 L HA 0.541 4.957 4.340 0.127 0.000 0.229 377 L C 1.136 178.125 176.870 0.198 0.000 1.110 377 L CA 0.649 55.525 54.840 0.059 0.000 0.884 377 L CB -0.049 41.890 42.059 -0.199 0.000 1.115 377 L HN 0.520 nan 8.230 nan 0.000 0.481 378 G N 0.824 109.740 108.800 0.194 0.000 2.660 378 G HA2 -0.182 3.854 3.960 0.127 0.000 0.247 378 G HA3 -0.182 3.854 3.960 0.127 0.000 0.247 378 G C -0.439 174.564 174.900 0.173 0.000 1.328 378 G CA -0.903 44.301 45.100 0.173 0.000 0.884 378 G HN -0.100 nan 8.290 nan 0.000 0.531 379 I N 2.064 122.662 120.570 0.045 0.000 2.529 379 I HA 0.255 4.501 4.170 0.127 0.000 0.284 379 I C -1.518 174.370 176.117 -0.382 0.000 1.082 379 I CA -1.357 59.861 61.300 -0.136 0.000 1.406 379 I CB 0.605 38.533 38.000 -0.119 0.000 1.405 379 I HN 0.245 nan 8.210 nan 0.000 0.548 380 P HA 0.192 nan 4.420 nan 0.000 0.272 380 P C -2.475 174.422 177.300 -0.672 0.000 1.223 380 P CA -1.014 61.371 63.100 -1.191 0.000 0.784 380 P CB -0.311 30.576 31.700 -1.355 0.000 0.923 381 P HA -0.075 nan 4.420 nan 0.000 0.265 381 P C 0.514 177.581 177.300 -0.387 0.000 1.187 381 P CA 0.487 63.399 63.100 -0.313 0.000 0.766 381 P CB 0.277 31.808 31.700 -0.281 0.000 0.820 382 A N 3.762 126.483 122.820 -0.164 0.000 1.933 382 A HA -0.231 4.164 4.320 0.127 0.000 0.218 382 A C 1.983 179.525 177.584 -0.069 0.000 1.175 382 A CA 1.670 53.669 52.037 -0.062 0.000 0.628 382 A CB -1.560 17.540 19.000 0.167 0.000 0.814 382 A HN 0.815 nan 8.150 nan 0.000 0.444 383 H N -0.732 118.311 119.070 -0.045 0.000 2.387 383 H HA -0.069 4.555 4.556 0.113 0.000 0.299 383 H C 1.927 177.206 175.328 -0.080 0.000 1.099 383 H CA 1.607 57.635 56.048 -0.033 0.000 1.315 383 H CB -0.488 29.262 29.762 -0.021 0.000 1.380 383 H HN 0.482 nan 8.280 nan 0.000 0.513 384 I N 0.940 121.068 120.570 -0.737 0.000 2.233 384 I HA -0.215 4.031 4.170 0.127 0.000 0.243 384 I C 2.732 178.606 176.117 -0.404 0.000 1.093 384 I CA 0.670 61.660 61.300 -0.515 0.000 1.380 384 I CB -0.124 37.517 38.000 -0.598 0.000 1.067 384 I HN 0.161 nan 8.210 nan 0.000 0.413 385 L N 0.314 121.188 121.223 -0.582 0.000 2.191 385 L HA -0.226 4.190 4.340 0.127 0.000 0.212 385 L C 1.807 178.349 176.870 -0.545 0.000 1.103 385 L CA 0.983 55.335 54.840 -0.813 0.000 0.769 385 L CB -0.627 40.499 42.059 -1.555 0.000 0.908 385 L HN 0.293 nan 8.230 nan 0.000 0.438 386 D N -0.158 120.148 120.400 -0.157 0.000 2.264 386 D HA -0.143 4.573 4.640 0.127 0.000 0.208 386 D C 1.823 178.164 176.300 0.069 0.000 0.966 386 D CA 1.023 55.114 54.000 0.152 0.000 0.864 386 D CB 0.115 41.032 40.800 0.196 0.000 0.933 386 D HN 0.504 nan 8.370 nan 0.000 0.499 387 Q N -0.334 119.453 119.800 -0.022 0.000 2.247 387 Q HA 0.313 4.729 4.340 0.127 0.000 0.211 387 Q C 0.275 176.254 176.000 -0.036 0.000 0.861 387 Q CA -0.185 55.613 55.803 -0.008 0.000 0.949 387 Q CB 1.128 29.864 28.738 -0.003 0.000 1.115 387 Q HN 0.004 nan 8.270 nan 0.000 0.507 388 A N 2.360 125.124 122.820 -0.092 0.000 2.410 388 A HA 0.241 4.637 4.320 0.127 0.000 0.292 388 A C -1.777 175.790 177.584 -0.027 0.000 1.232 388 A CA -1.211 50.777 52.037 -0.083 0.000 0.893 388 A CB 0.142 19.049 19.000 -0.155 0.000 1.131 388 A HN 0.005 nan 8.150 nan 0.000 0.530 389 P HA -0.174 nan 4.420 nan 0.000 0.217 389 P C 0.671 177.979 177.300 0.013 0.000 1.148 389 P CA 1.497 64.605 63.100 0.013 0.000 0.828 389 P CB 0.177 31.884 31.700 0.012 0.000 0.783 390 K N -1.594 118.816 120.400 0.018 0.000 2.399 390 K HA 0.360 4.756 4.320 0.127 0.000 0.204 390 K C 1.647 178.246 176.600 -0.000 0.000 1.023 390 K CA 0.101 56.383 56.287 -0.008 0.000 1.127 390 K CB 0.193 32.700 32.500 0.011 0.000 0.856 390 K HN -0.029 nan 8.250 nan 0.000 0.514 391 A N 2.156 124.996 122.820 0.033 0.000 1.903 391 A HA -0.226 4.170 4.320 0.127 0.000 0.219 391 A C 1.939 179.605 177.584 0.136 0.000 1.191 391 A CA 1.430 53.502 52.037 0.058 0.000 0.638 391 A CB -0.370 18.475 19.000 -0.258 0.000 0.823 391 A HN 0.295 nan 8.150 nan 0.000 0.451 392 R N -0.651 119.919 120.500 0.116 0.000 2.357 392 R HA -0.036 4.380 4.340 0.127 0.000 0.202 392 R C 1.881 178.126 176.300 -0.091 0.000 1.047 392 R CA 1.011 57.186 56.100 0.124 0.000 1.034 392 R CB -0.184 30.198 30.300 0.137 0.000 0.875 392 R HN 0.644 nan 8.270 nan 0.000 0.473 393 K N 0.074 120.274 120.400 -0.333 0.000 2.243 393 K HA -0.041 4.355 4.320 0.127 0.000 0.201 393 K C 0.572 176.662 176.600 -0.850 0.000 1.051 393 K CA 1.019 56.899 56.287 -0.679 0.000 0.970 393 K CB 0.316 32.164 32.500 -1.086 0.000 0.755 393 K HN 0.064 nan 8.250 nan 0.000 0.465 394 F N -1.279 118.525 119.950 -0.243 0.000 2.667 394 F HA 0.313 4.919 4.527 0.132 0.000 0.288 394 F C 0.307 175.678 175.800 -0.715 0.000 1.086 394 F CA -0.694 56.952 58.000 -0.590 0.000 1.297 394 F CB 0.280 38.682 39.000 -0.997 0.000 1.059 394 F HN -0.226 nan 8.300 nan 0.000 0.624 395 F N 0.721 120.780 119.950 0.181 0.000 2.594 395 F HA 0.525 5.128 4.527 0.127 0.000 0.335 395 F C -0.192 175.807 175.800 0.333 0.000 1.058 395 F CA -1.561 56.580 58.000 0.235 0.000 0.981 395 F CB 1.166 40.297 39.000 0.219 0.000 1.289 395 F HN -0.164 nan 8.300 nan 0.000 0.490 396 E N 0.173 120.700 120.200 0.546 0.000 2.272 396 E HA 0.391 4.817 4.350 0.127 0.000 0.269 396 E C -1.568 175.072 176.600 0.068 0.000 0.877 396 E CA -1.207 55.362 56.400 0.282 0.000 0.755 396 E CB 2.490 32.267 29.700 0.128 0.000 1.192 396 E HN 0.494 nan 8.360 nan 0.000 0.422 397 K N 4.260 124.439 120.400 -0.368 0.000 2.262 397 K HA 0.268 4.664 4.320 0.127 0.000 0.282 397 K C -0.293 176.078 176.600 -0.381 0.000 1.066 397 K CA -0.496 55.310 56.287 -0.801 0.000 0.901 397 K CB 0.643 32.370 32.500 -1.288 0.000 1.089 397 K HN 0.536 nan 8.250 nan 0.000 0.476 398 L N 6.041 127.096 121.223 -0.281 0.000 2.472 398 L HA 0.141 4.557 4.340 0.127 0.000 0.260 398 L C -0.921 175.849 176.870 -0.165 0.000 1.209 398 L CA -1.580 53.164 54.840 -0.160 0.000 0.817 398 L CB 0.440 42.441 42.059 -0.097 0.000 1.106 398 L HN 0.618 nan 8.230 nan 0.000 0.479 399 P HA -0.212 nan 4.420 nan 0.000 0.218 399 P C 0.472 177.717 177.300 -0.093 0.000 1.146 399 P CA 1.563 64.607 63.100 -0.094 0.000 0.820 399 P CB -0.146 31.517 31.700 -0.062 0.000 0.778 400 D N -2.353 117.993 120.400 -0.090 0.000 2.328 400 D HA 0.216 4.932 4.640 0.127 0.000 0.226 400 D C 1.405 177.646 176.300 -0.098 0.000 1.066 400 D CA 0.416 54.370 54.000 -0.076 0.000 0.861 400 D CB -0.636 40.133 40.800 -0.052 0.000 0.912 400 D HN 0.224 nan 8.370 nan 0.000 0.521 401 G N 0.077 108.782 108.800 -0.159 0.000 2.199 401 G HA2 -0.311 3.725 3.960 0.127 0.000 0.254 401 G HA3 -0.311 3.725 3.960 0.127 0.000 0.254 401 G C 0.587 175.337 174.900 -0.249 0.000 0.982 401 G CA 0.598 45.575 45.100 -0.204 0.000 0.632 401 G HN 0.785 nan 8.290 nan 0.000 0.529 402 T N -2.267 112.173 114.554 -0.189 0.000 2.902 402 T HA 0.587 5.013 4.350 0.127 0.000 0.280 402 T C -0.137 174.457 174.700 -0.178 0.000 0.992 402 T CA -0.439 61.601 62.100 -0.100 0.000 1.015 402 T CB 1.575 70.432 68.868 -0.017 0.000 1.044 402 T HN 0.416 nan 8.240 nan 0.000 0.520 403 W N 0.764 122.025 121.300 -0.065 0.000 2.573 403 W HA 0.575 5.316 4.660 0.135 0.000 0.326 403 W C 0.364 176.869 176.519 -0.022 0.000 1.049 403 W CA -0.652 56.655 57.345 -0.063 0.000 1.220 403 W CB 1.245 30.595 29.460 -0.184 0.000 1.373 403 W HN 0.725 nan 8.180 nan 0.000 0.507 404 N N 1.547 120.439 118.700 0.321 0.000 2.380 404 N HA 0.515 5.331 4.740 0.127 0.000 0.290 404 N C -1.107 174.649 175.510 0.409 0.000 1.236 404 N CA -1.063 52.150 53.050 0.272 0.000 0.780 404 N CB 1.913 40.496 38.487 0.160 0.000 1.438 404 N HN 0.122 nan 8.380 nan 0.000 0.491 405 L N 1.694 123.115 121.223 0.330 0.000 2.461 405 L HA 0.036 4.452 4.340 0.127 0.000 0.272 405 L C 1.818 178.774 176.870 0.143 0.000 1.197 405 L CA 0.392 55.376 54.840 0.239 0.000 0.836 405 L CB 0.663 42.795 42.059 0.122 0.000 1.105 405 L HN 0.724 nan 8.230 nan 0.000 0.477 406 K N 2.841 123.277 120.400 0.060 0.000 2.262 406 K HA 0.095 4.491 4.320 0.127 0.000 0.200 406 K C 0.497 177.124 176.600 0.045 0.000 1.049 406 K CA 0.056 56.377 56.287 0.057 0.000 0.979 406 K CB 0.344 32.862 32.500 0.030 0.000 0.773 406 K HN 0.507 nan 8.250 nan 0.000 0.474 414 E N 0.118 120.229 120.200 -0.149 0.000 2.106 414 E HA -0.061 4.365 4.350 0.127 0.000 0.192 414 E C -0.581 175.650 176.600 -0.615 0.000 0.984 414 E CA 1.220 57.381 56.400 -0.399 0.000 0.806 414 E CB 0.217 29.621 29.700 -0.493 0.000 0.750 414 E HN 0.273 nan 8.360 nan 0.000 0.458 415 Y N -0.249 120.063 120.300 0.019 0.000 2.512 415 Y HA 0.307 4.935 4.550 0.130 0.000 0.348 415 Y C 0.005 175.922 175.900 0.028 0.000 0.990 415 Y CA -1.111 57.004 58.100 0.024 0.000 1.033 415 Y CB 1.191 39.668 38.460 0.028 0.000 1.259 415 Y HN -0.347 nan 8.280 nan 0.000 0.461 416 K N 2.644 123.165 120.400 0.202 0.000 2.276 416 K HA 0.194 4.590 4.320 0.127 0.000 0.259 416 K C -2.505 174.174 176.600 0.132 0.000 1.001 416 K CA -1.407 54.957 56.287 0.128 0.000 0.927 416 K CB 0.040 32.601 32.500 0.101 0.000 0.969 416 K HN 0.305 nan 8.250 nan 0.000 0.490 417 P HA 0.051 nan 4.420 nan 0.000 0.269 417 P C -2.480 174.871 177.300 0.085 0.000 1.209 417 P CA -0.983 62.170 63.100 0.088 0.000 0.776 417 P CB -0.066 31.674 31.700 0.068 0.000 0.876 418 P HA -0.091 nan 4.420 nan 0.000 0.259 418 P C 1.022 178.369 177.300 0.078 0.000 1.163 418 P CA 1.884 65.034 63.100 0.084 0.000 0.760 418 P CB -0.143 31.609 31.700 0.087 0.000 0.762 419 G N 2.571 111.422 108.800 0.085 0.000 2.168 419 G HA2 -0.331 3.705 3.960 0.127 0.000 0.263 419 G HA3 -0.331 3.705 3.960 0.127 0.000 0.263 419 G C 0.945 175.882 174.900 0.062 0.000 0.977 419 G CA 0.819 45.965 45.100 0.076 0.000 0.659 419 G HN 0.612 nan 8.290 nan 0.000 0.533 420 T N -2.657 111.935 114.554 0.063 0.000 3.067 420 T HA 0.223 4.649 4.350 0.127 0.000 0.257 420 T C 1.301 176.033 174.700 0.053 0.000 1.105 420 T CA 0.931 63.063 62.100 0.053 0.000 1.104 420 T CB 0.198 69.097 68.868 0.052 0.000 0.925 420 T HN 0.466 nan 8.240 nan 0.000 0.498 421 R N 2.089 122.628 120.500 0.064 0.000 3.657 421 R HA 0.169 4.584 4.340 0.127 0.000 0.220 421 R C -0.532 175.798 176.300 0.051 0.000 1.548 421 R CA -0.542 55.593 56.100 0.059 0.000 1.465 421 R CB -0.037 30.309 30.300 0.076 0.000 1.330 421 R HN 0.045 nan 8.270 nan 0.000 0.707 422 K N 2.841 123.267 120.400 0.044 0.000 2.484 422 K HA -0.090 4.306 4.320 0.127 0.000 0.280 422 K C 1.141 177.761 176.600 0.033 0.000 1.013 422 K CA 0.007 56.321 56.287 0.045 0.000 1.029 422 K CB 0.832 33.367 32.500 0.058 0.000 0.902 422 K HN 0.398 nan 8.250 nan 0.000 0.481 423 L N 3.594 124.824 121.223 0.013 0.000 2.191 423 L HA -0.203 4.213 4.340 0.127 0.000 0.212 423 L C 2.200 179.059 176.870 -0.017 0.000 1.103 423 L CA 1.872 56.690 54.840 -0.036 0.000 0.769 423 L CB -0.675 41.335 42.059 -0.082 0.000 0.908 423 L HN 0.761 nan 8.230 nan 0.000 0.438 424 H N -0.365 118.666 119.070 -0.064 0.000 2.390 424 H HA -0.170 4.460 4.556 0.124 0.000 0.298 424 H C 1.925 177.210 175.328 -0.072 0.000 1.106 424 H CA 2.558 58.569 56.048 -0.060 0.000 1.297 424 H CB -0.023 29.715 29.762 -0.041 0.000 1.375 424 H HN 0.576 nan 8.280 nan 0.000 0.509 425 N N -0.910 117.803 118.700 0.023 0.000 2.368 425 N HA 0.041 4.857 4.740 0.127 0.000 0.176 425 N C 1.650 177.117 175.510 -0.072 0.000 1.021 425 N CA 0.755 53.786 53.050 -0.032 0.000 0.888 425 N CB 0.335 38.836 38.487 0.025 0.000 0.995 425 N HN 0.279 nan 8.380 nan 0.000 0.437 426 I N 1.100 121.634 120.570 -0.060 0.000 2.286 426 I HA -0.215 4.031 4.170 0.127 0.000 0.248 426 I C 1.661 177.732 176.117 -0.077 0.000 1.115 426 I CA 1.155 62.414 61.300 -0.068 0.000 1.392 426 I CB -0.135 37.818 38.000 -0.079 0.000 1.065 426 I HN 0.169 nan 8.210 nan 0.000 0.418 427 L N 0.386 121.550 121.223 -0.098 0.000 2.418 427 L HA 0.129 4.545 4.340 0.127 0.000 0.218 427 L C 1.468 178.165 176.870 -0.287 0.000 1.125 427 L CA 0.536 55.324 54.840 -0.087 0.000 0.835 427 L CB -0.611 41.428 42.059 -0.034 0.000 0.953 427 L HN 0.479 nan 8.230 nan 0.000 0.454 428 G N 0.207 108.829 108.800 -0.297 0.000 2.246 428 G HA2 -0.254 3.782 3.960 0.127 0.000 0.273 428 G HA3 -0.254 3.782 3.960 0.127 0.000 0.273 428 G C 0.804 175.369 174.900 -0.559 0.000 1.055 428 G CA 0.336 45.233 45.100 -0.337 0.000 0.851 428 G HN 0.111 nan 8.290 nan 0.000 0.500 429 V N -0.371 119.147 119.914 -0.660 0.000 2.313 429 V HA -0.229 3.967 4.120 0.127 0.000 0.253 429 V C 2.198 178.093 176.094 -0.332 0.000 1.070 429 V CA 2.813 64.732 62.300 -0.634 0.000 1.057 429 V CB -0.259 31.128 31.823 -0.727 0.000 0.653 429 V HN 0.710 nan 8.190 nan 0.000 0.450 430 E N -0.894 119.156 120.200 -0.251 0.000 2.501 430 E HA 0.085 4.511 4.350 0.127 0.000 0.200 430 E C 0.914 177.483 176.600 -0.052 0.000 1.016 430 E CA 0.607 56.968 56.400 -0.065 0.000 0.921 430 E CB 0.368 30.090 29.700 0.036 0.000 1.034 430 E HN 0.765 nan 8.360 nan 0.000 0.468 431 T N -2.728 111.763 114.554 -0.106 0.000 3.339 431 T HA 0.365 4.791 4.350 0.127 0.000 0.292 431 T C 1.083 175.749 174.700 -0.056 0.000 1.012 431 T CA -0.054 62.007 62.100 -0.065 0.000 0.937 431 T CB 0.695 69.522 68.868 -0.068 0.000 1.164 431 T HN 0.132 nan 8.240 nan 0.000 0.509 432 G N 0.560 109.340 108.800 -0.033 0.000 2.198 432 G HA2 0.283 4.319 3.960 0.127 0.000 0.257 432 G HA3 0.283 4.319 3.960 0.127 0.000 0.257 432 G C 0.844 175.772 174.900 0.046 0.000 1.042 432 G CA 0.059 45.184 45.100 0.042 0.000 0.791 432 G HN 1.884 nan 8.290 nan 0.000 0.502 433 G N -1.111 107.618 108.800 -0.117 0.000 2.741 433 G HA2 0.111 4.147 3.960 0.127 0.000 0.222 433 G HA3 0.111 4.147 3.960 0.127 0.000 0.222 433 G C -1.876 172.968 174.900 -0.093 0.000 1.364 433 G CA -0.047 44.997 45.100 -0.094 0.000 0.866 433 G HN 0.961 nan 8.290 nan 0.000 0.555 434 P HA 0.343 nan 4.420 nan 0.000 0.261 434 P C 0.981 178.237 177.300 -0.073 0.000 1.203 434 P CA 2.013 65.056 63.100 -0.096 0.000 0.767 434 P CB 0.366 31.977 31.700 -0.148 0.000 0.785 435 G N 3.671 112.435 108.800 -0.061 0.000 2.187 435 G HA2 -0.220 3.816 3.960 0.127 0.000 0.261 435 G HA3 -0.220 3.816 3.960 0.127 0.000 0.261 435 G C 1.010 175.886 174.900 -0.040 0.000 1.000 435 G CA 0.610 45.683 45.100 -0.046 0.000 0.718 435 G HN 0.983 nan 8.290 nan 0.000 0.519 436 G N -0.801 107.974 108.800 -0.042 0.000 2.186 436 G HA2 -0.405 3.630 3.960 0.127 0.000 0.266 436 G HA3 -0.405 3.630 3.960 0.127 0.000 0.266 436 G C 1.067 175.955 174.900 -0.021 0.000 0.982 436 G CA 1.363 46.446 45.100 -0.028 0.000 0.670 436 G HN 1.003 nan 8.290 nan 0.000 0.533 437 R N -0.561 119.920 120.500 -0.030 0.000 2.357 437 R HA 0.095 4.511 4.340 0.127 0.000 0.202 437 R C 1.809 178.081 176.300 -0.048 0.000 1.047 437 R CA 0.483 56.559 56.100 -0.040 0.000 1.034 437 R CB -0.023 30.247 30.300 -0.050 0.000 0.875 437 R HN 0.200 nan 8.270 nan 0.000 0.473 438 R N -0.130 120.360 120.500 -0.017 0.000 2.476 438 R HA 0.239 4.655 4.340 0.127 0.000 0.276 438 R C 0.009 176.294 176.300 -0.024 0.000 0.941 438 R CA -0.112 55.953 56.100 -0.058 0.000 1.088 438 R CB 0.695 31.047 30.300 0.086 0.000 1.216 438 R HN 0.012 nan 8.270 nan 0.000 0.533 439 A N 0.777 123.601 122.820 0.007 0.000 2.561 439 A HA 0.360 4.756 4.320 0.127 0.000 0.251 439 A C 1.303 178.883 177.584 -0.006 0.000 1.062 439 A CA 1.302 53.351 52.037 0.020 0.000 0.761 439 A CB -0.353 18.652 19.000 0.008 0.000 0.986 439 A HN 0.574 nan 8.150 nan 0.000 0.510 440 G N 1.713 110.521 108.800 0.013 0.000 2.217 440 G HA2 -0.211 3.825 3.960 0.127 0.000 0.246 440 G HA3 -0.211 3.825 3.960 0.127 0.000 0.246 440 G C 0.099 174.983 174.900 -0.027 0.000 0.990 440 G CA 0.363 45.461 45.100 -0.004 0.000 0.627 440 G HN 0.864 nan 8.290 nan 0.000 0.522 441 E N 1.382 121.533 120.200 -0.082 0.000 2.360 441 E HA 0.373 4.799 4.350 0.127 0.000 0.269 441 E C 0.788 177.389 176.600 0.001 0.000 1.022 441 E CA 0.401 56.719 56.400 -0.137 0.000 0.887 441 E CB 1.099 30.518 29.700 -0.467 0.000 0.990 441 E HN 0.368 nan 8.360 nan 0.000 0.426 442 S N 2.087 117.798 115.700 0.018 0.000 2.552 442 S HA 0.163 4.709 4.470 0.127 0.000 0.289 442 S C 1.074 175.756 174.600 0.136 0.000 1.304 442 S CA 0.601 58.830 58.200 0.049 0.000 1.063 442 S CB 0.173 63.380 63.200 0.013 0.000 0.848 442 S HN 0.813 nan 8.310 nan 0.000 0.499 443 G N 3.842 112.676 108.800 0.057 0.000 2.143 443 G HA2 -0.212 3.824 3.960 0.127 0.000 0.248 443 G HA3 -0.212 3.824 3.960 0.127 0.000 0.248 443 G C -0.045 174.736 174.900 -0.197 0.000 0.991 443 G CA 0.673 45.740 45.100 -0.053 0.000 0.689 443 G HN 0.965 nan 8.290 nan 0.000 0.522 444 H N 0.213 119.185 119.070 -0.164 0.000 2.562 444 H HA 0.400 5.033 4.556 0.129 0.000 0.249 444 H C 1.159 176.459 175.328 -0.046 0.000 1.195 444 H CA 0.262 56.164 56.048 -0.244 0.000 0.938 444 H CB 0.111 29.825 29.762 -0.079 0.000 1.891 444 H HN 0.515 nan 8.280 nan 0.000 0.595 445 T N -2.934 111.641 114.554 0.035 0.000 2.788 445 T HA 0.095 4.521 4.350 0.127 0.000 0.287 445 T C 1.730 176.531 174.700 0.168 0.000 1.007 445 T CA -0.485 61.674 62.100 0.098 0.000 1.005 445 T CB 1.010 69.907 68.868 0.049 0.000 1.012 445 T HN 0.012 nan 8.240 nan 0.000 0.530 446 V N 1.816 121.831 119.914 0.170 0.000 2.407 446 V HA -0.118 4.078 4.120 0.127 0.000 0.248 446 V C 3.074 179.260 176.094 0.153 0.000 1.055 446 V CA 2.257 64.666 62.300 0.181 0.000 1.049 446 V CB -1.680 30.214 31.823 0.118 0.000 0.662 446 V HN 1.071 nan 8.190 nan 0.000 0.455 447 A N -0.172 122.708 122.820 0.100 0.000 1.877 447 A HA -0.255 4.140 4.320 0.127 0.000 0.216 447 A C 2.060 179.690 177.584 0.076 0.000 1.186 447 A CA 1.982 54.066 52.037 0.078 0.000 0.620 447 A CB -0.628 18.402 19.000 0.050 0.000 0.822 447 A HN 0.548 nan 8.150 nan 0.000 0.443 448 D N -1.301 119.117 120.400 0.029 0.000 2.104 448 D HA -0.173 4.543 4.640 0.127 0.000 0.194 448 D C 1.706 178.004 176.300 -0.003 0.000 0.994 448 D CA 1.518 55.499 54.000 -0.032 0.000 0.830 448 D CB -0.362 40.320 40.800 -0.196 0.000 0.959 448 D HN 0.559 nan 8.370 nan 0.000 0.452 449 Y N 0.978 121.287 120.300 0.016 0.000 2.293 449 Y HA -0.050 4.574 4.550 0.123 0.000 0.291 449 Y C 2.478 178.396 175.900 0.029 0.000 1.137 449 Y CA 0.447 58.557 58.100 0.017 0.000 1.202 449 Y CB -0.411 38.045 38.460 -0.006 0.000 0.990 449 Y HN -0.045 nan 8.280 nan 0.000 0.537 450 L N -0.448 120.891 121.223 0.194 0.000 2.093 450 L HA -0.220 4.196 4.340 0.127 0.000 0.208 450 L C 2.175 179.112 176.870 0.112 0.000 1.085 450 L CA 1.361 56.283 54.840 0.135 0.000 0.755 450 L CB -0.376 41.758 42.059 0.125 0.000 0.904 450 L HN 0.142 nan 8.230 nan 0.000 0.435 451 K N -0.721 119.764 120.400 0.142 0.000 2.097 451 K HA -0.178 4.218 4.320 0.127 0.000 0.205 451 K C 2.038 178.672 176.600 0.056 0.000 1.050 451 K CA 1.236 57.650 56.287 0.210 0.000 0.938 451 K CB -0.201 32.471 32.500 0.286 0.000 0.718 451 K HN 0.100 nan 8.250 nan 0.000 0.442 452 F N 2.618 122.390 119.950 -0.297 0.000 2.206 452 F HA -0.079 4.533 4.527 0.141 0.000 0.298 452 F C 2.193 177.715 175.800 -0.462 0.000 1.090 452 F CA 1.261 58.785 58.000 -0.792 0.000 1.323 452 F CB -0.056 38.467 39.000 -0.796 0.000 1.028 452 F HN -0.185 nan 8.300 nan 0.000 0.492 453 K N 0.128 120.345 120.400 -0.304 0.000 2.057 453 K HA -0.243 4.153 4.320 0.127 0.000 0.207 453 K C 1.933 178.367 176.600 -0.276 0.000 1.049 453 K CA 1.972 58.070 56.287 -0.315 0.000 0.931 453 K CB -0.507 31.940 32.500 -0.089 0.000 0.714 453 K HN 0.304 nan 8.250 nan 0.000 0.440 454 D N 0.348 120.665 120.400 -0.139 0.000 2.104 454 D HA -0.198 4.518 4.640 0.127 0.000 0.194 454 D C 1.935 178.149 176.300 -0.144 0.000 0.994 454 D CA 0.958 54.931 54.000 -0.046 0.000 0.830 454 D CB -0.018 40.865 40.800 0.137 0.000 0.959 454 D HN 0.169 nan 8.370 nan 0.000 0.452 455 L N 0.210 121.186 121.223 -0.412 0.000 2.046 455 L HA -0.096 4.320 4.340 0.127 0.000 0.208 455 L C 1.977 178.592 176.870 -0.425 0.000 1.077 455 L CA 1.385 55.860 54.840 -0.608 0.000 0.747 455 L CB -0.474 40.990 42.059 -0.991 0.000 0.896 455 L HN 0.158 nan 8.230 nan 0.000 0.432 456 I N -0.587 119.644 120.570 -0.564 0.000 2.226 456 I HA -0.273 3.973 4.170 0.127 0.000 0.245 456 I C 2.501 178.421 176.117 -0.328 0.000 1.100 456 I CA 1.363 62.359 61.300 -0.507 0.000 1.374 456 I CB -1.129 36.451 38.000 -0.700 0.000 1.057 456 I HN 0.313 nan 8.210 nan 0.000 0.413 457 L N 0.001 121.067 121.223 -0.262 0.000 2.201 457 L HA -0.138 4.278 4.340 0.127 0.000 0.212 457 L C 2.581 179.395 176.870 -0.094 0.000 1.105 457 L CA 0.801 55.546 54.840 -0.158 0.000 0.775 457 L CB -0.484 41.512 42.059 -0.105 0.000 0.913 457 L HN 0.169 nan 8.230 nan 0.000 0.440 458 R N -0.309 120.144 120.500 -0.078 0.000 2.189 458 R HA 0.006 4.422 4.340 0.127 0.000 0.218 458 R C 1.924 178.229 176.300 0.008 0.000 1.074 458 R CA 0.954 57.052 56.100 -0.004 0.000 0.991 458 R CB -0.243 30.082 30.300 0.042 0.000 0.883 458 R HN 0.455 nan 8.270 nan 0.000 0.457 459 M N -0.226 119.341 119.600 -0.055 0.000 2.501 459 M HA 0.080 4.636 4.480 0.127 0.000 0.261 459 M C 1.272 177.550 176.300 -0.035 0.000 1.129 459 M CA 0.812 56.094 55.300 -0.029 0.000 1.126 459 M CB 0.269 32.814 32.600 -0.092 0.000 1.359 459 M HN -0.073 nan 8.290 nan 0.000 0.471 460 L N 0.353 121.494 121.223 -0.137 0.000 2.783 460 L HA 0.143 4.559 4.340 0.127 0.000 0.236 460 L C 0.225 177.135 176.870 0.067 0.000 1.225 460 L CA -0.421 54.292 54.840 -0.211 0.000 1.026 460 L CB -0.479 41.321 42.059 -0.433 0.000 1.314 460 L HN 0.088 nan 8.230 nan 0.000 0.489 461 D N -0.313 120.161 120.400 0.123 0.000 2.450 461 D HA -0.119 4.597 4.640 0.127 0.000 0.247 461 D C 0.873 177.303 176.300 0.218 0.000 1.162 461 D CA 0.306 54.385 54.000 0.132 0.000 0.879 461 D CB 0.854 41.734 40.800 0.133 0.000 1.163 461 D HN 0.051 nan 8.370 nan 0.000 0.472 462 Y N 1.595 121.989 120.300 0.156 0.000 2.224 462 Y HA -0.143 4.482 4.550 0.124 0.000 0.289 462 Y C 1.292 177.194 175.900 0.004 0.000 1.146 462 Y CA 0.936 59.066 58.100 0.050 0.000 1.182 462 Y CB -0.093 38.345 38.460 -0.036 0.000 0.983 462 Y HN 0.407 nan 8.280 nan 0.000 0.524 463 D N 1.102 121.631 120.400 0.215 0.000 2.336 463 D HA 0.036 4.752 4.640 0.127 0.000 0.249 463 D C -1.813 174.570 176.300 0.139 0.000 1.213 463 D CA -1.888 52.203 54.000 0.152 0.000 0.870 463 D CB 1.331 42.241 40.800 0.182 0.000 1.076 463 D HN 0.087 nan 8.370 nan 0.000 0.483 464 P HA -0.109 nan 4.420 nan 0.000 0.225 464 P C 0.934 178.301 177.300 0.112 0.000 1.148 464 P CA 0.636 63.804 63.100 0.112 0.000 0.779 464 P CB 0.626 32.378 31.700 0.087 0.000 0.780 465 K N -0.026 120.438 120.400 0.106 0.000 2.228 465 K HA -0.019 4.377 4.320 0.127 0.000 0.202 465 K C 1.818 178.478 176.600 0.100 0.000 1.051 465 K CA 1.597 57.941 56.287 0.094 0.000 0.960 465 K CB -0.889 31.660 32.500 0.082 0.000 0.743 465 K HN 0.247 nan 8.250 nan 0.000 0.458 466 T N -2.958 111.662 114.554 0.109 0.000 3.044 466 T HA 0.215 4.641 4.350 0.127 0.000 0.260 466 T C 0.529 175.300 174.700 0.117 0.000 1.019 466 T CA -0.571 61.591 62.100 0.103 0.000 0.921 466 T CB 0.073 68.995 68.868 0.089 0.000 1.053 466 T HN -0.066 nan 8.240 nan 0.000 0.533 467 R N 1.533 122.114 120.500 0.134 0.000 2.537 467 R HA 0.341 4.757 4.340 0.127 0.000 0.280 467 R C 0.239 176.630 176.300 0.151 0.000 1.058 467 R CA -0.512 55.675 56.100 0.145 0.000 1.057 467 R CB 0.149 30.553 30.300 0.173 0.000 0.973 467 R HN 0.507 nan 8.270 nan 0.000 0.438 468 I N 3.531 124.189 120.570 0.147 0.000 2.880 468 I HA -0.137 4.109 4.170 0.127 0.000 0.296 468 I C -0.109 176.130 176.117 0.203 0.000 1.220 468 I CA 0.768 62.180 61.300 0.186 0.000 1.435 468 I CB 0.484 38.587 38.000 0.173 0.000 1.339 468 I HN 0.675 nan 8.210 nan 0.000 0.583 469 Q N 7.490 127.449 119.800 0.265 0.000 2.215 469 Q HA 0.291 4.707 4.340 0.127 0.000 0.256 469 Q C -1.815 174.291 176.000 0.177 0.000 0.972 469 Q CA -1.616 54.313 55.803 0.210 0.000 0.889 469 Q CB 1.251 30.117 28.738 0.213 0.000 1.281 469 Q HN 0.472 nan 8.270 nan 0.000 0.456 470 P HA -0.295 nan 4.420 nan 0.000 0.218 470 P C 0.893 178.224 177.300 0.051 0.000 1.165 470 P CA 1.554 64.706 63.100 0.088 0.000 0.922 470 P CB -0.082 31.666 31.700 0.080 0.000 0.794 471 Y N -1.237 118.994 120.300 -0.115 0.000 2.114 471 Y HA -0.299 4.322 4.550 0.118 0.000 0.282 471 Y C 2.197 177.979 175.900 -0.197 0.000 1.165 471 Y CA 1.746 59.709 58.100 -0.229 0.000 1.148 471 Y CB -1.070 37.127 38.460 -0.438 0.000 0.972 471 Y HN -0.039 nan 8.280 nan 0.000 0.504 472 Y N -0.671 119.685 120.300 0.093 0.000 2.286 472 Y HA 0.014 4.629 4.550 0.109 0.000 0.293 472 Y C 2.617 178.563 175.900 0.077 0.000 1.124 472 Y CA 0.657 58.783 58.100 0.042 0.000 1.178 472 Y CB -1.285 37.266 38.460 0.152 0.000 1.010 472 Y HN 0.213 nan 8.280 nan 0.000 0.536 473 A N 0.204 123.173 122.820 0.248 0.000 1.940 473 A HA -0.165 4.231 4.320 0.127 0.000 0.219 473 A C 2.239 180.019 177.584 0.326 0.000 1.176 473 A CA 1.478 53.690 52.037 0.290 0.000 0.631 473 A CB -1.130 18.010 19.000 0.233 0.000 0.814 473 A HN 0.479 nan 8.150 nan 0.000 0.446 474 L N -0.928 120.340 121.223 0.076 0.000 2.191 474 L HA -0.202 4.213 4.340 0.127 0.000 0.212 474 L C 2.353 179.241 176.870 0.031 0.000 1.103 474 L CA 1.164 55.951 54.840 -0.088 0.000 0.769 474 L CB -0.324 41.599 42.059 -0.227 0.000 0.908 474 L HN 0.518 nan 8.230 nan 0.000 0.438 475 Q N -1.678 118.152 119.800 0.050 0.000 2.320 475 Q HA 0.004 4.420 4.340 0.127 0.000 0.201 475 Q C 0.381 176.489 176.000 0.181 0.000 0.910 475 Q CA -0.182 55.661 55.803 0.067 0.000 0.946 475 Q CB 0.185 28.916 28.738 -0.011 0.000 1.062 475 Q HN 0.393 nan 8.270 nan 0.000 0.503 476 H N 0.610 119.818 119.070 0.230 0.000 2.790 476 H HA 0.002 4.629 4.556 0.119 0.000 0.358 476 H C 1.056 176.484 175.328 0.167 0.000 1.103 476 H CA 0.791 56.959 56.048 0.200 0.000 1.426 476 H CB 1.281 31.179 29.762 0.225 0.000 1.424 476 H HN 0.147 nan 8.280 nan 0.000 0.599 477 S N 4.041 119.687 115.700 -0.090 0.000 2.469 477 S HA -0.186 4.360 4.470 0.127 0.000 0.238 477 S C 1.920 176.625 174.600 0.175 0.000 0.998 477 S CA 0.581 58.807 58.200 0.043 0.000 0.957 477 S CB -0.485 62.682 63.200 -0.055 0.000 0.764 477 S HN 0.622 nan 8.310 nan 0.000 0.514 478 F N 1.980 122.077 119.950 0.246 0.000 2.269 478 F HA 0.114 4.718 4.527 0.128 0.000 0.301 478 F C 1.056 176.677 175.800 -0.300 0.000 1.082 478 F CA 0.267 58.187 58.000 -0.133 0.000 1.360 478 F CB -0.442 38.310 39.000 -0.413 0.000 1.041 478 F HN 0.194 nan 8.300 nan 0.000 0.512 479 F N 0.023 119.946 119.950 -0.045 0.000 2.731 479 F HA 0.201 4.798 4.527 0.117 0.000 0.298 479 F C 1.254 176.981 175.800 -0.123 0.000 1.106 479 F CA -0.163 57.725 58.000 -0.186 0.000 1.329 479 F CB -0.682 38.273 39.000 -0.074 0.000 1.100 479 F HN -0.338 nan 8.300 nan 0.000 0.592 480 K N 2.404 122.854 120.400 0.085 0.000 2.355 480 K HA 0.080 4.476 4.320 0.127 0.000 0.270 480 K C 0.116 176.709 176.600 -0.012 0.000 1.003 480 K CA 0.133 56.443 56.287 0.038 0.000 0.957 480 K CB 0.615 33.132 32.500 0.028 0.000 0.939 480 K HN 0.141 nan 8.250 nan 0.000 0.482 481 K N 0.000 120.393 120.400 -0.012 0.000 2.780 481 K HA 0.000 4.396 4.320 0.127 0.000 0.191 481 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 481 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543