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 2fel_1_K DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSXXX XXXXXXXXXN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.549 174.600 -0.085 0.000 1.055 2 S CA 0.000 58.081 58.200 -0.198 0.000 1.107 2 S CB 0.000 63.081 63.200 -0.199 0.000 0.593 3 L N 0.760 121.949 121.223 -0.056 0.000 2.141 3 L HA 0.159 4.498 4.340 -0.002 0.000 0.209 3 L C 1.359 178.193 176.870 -0.060 0.000 1.094 3 L CA 1.233 56.049 54.840 -0.039 0.000 0.763 3 L CB -0.333 41.713 42.059 -0.022 0.000 0.908 3 L HN 0.731 nan 8.230 nan 0.000 0.437 4 S N -1.232 114.432 115.700 -0.059 0.000 2.449 4 S HA 0.327 4.796 4.470 -0.002 0.000 0.310 4 S C -1.782 172.721 174.600 -0.161 0.000 1.096 4 S CA -1.585 56.535 58.200 -0.134 0.000 1.095 4 S CB 1.593 64.787 63.200 -0.011 0.000 1.007 4 S HN -0.183 nan 8.310 nan 0.000 0.474 5 P HA -0.100 nan 4.420 nan 0.000 0.217 5 P C 0.812 177.995 177.300 -0.196 0.000 1.148 5 P CA 1.361 64.198 63.100 -0.439 0.000 0.828 5 P CB -0.041 31.036 31.700 -1.038 0.000 0.783 6 F N -0.242 119.642 119.950 -0.110 0.000 2.161 6 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 6 F C 1.977 177.795 175.800 0.031 0.000 1.089 6 F CA 1.121 59.122 58.000 0.001 0.000 1.282 6 F CB -0.517 38.458 39.000 -0.042 0.000 1.010 6 F HN 0.026 nan 8.300 nan 0.000 0.485 7 E N -2.129 118.179 120.200 0.179 0.000 2.489 7 E HA -0.018 4.332 4.350 -0.002 0.000 0.204 7 E C 0.392 177.024 176.600 0.053 0.000 1.006 7 E CA -0.196 56.267 56.400 0.105 0.000 0.936 7 E CB 0.110 29.850 29.700 0.067 0.000 1.002 7 E HN 0.216 nan 8.360 nan 0.000 0.488 8 H N 1.828 120.859 119.070 -0.064 0.000 2.964 8 H HA 0.005 4.560 4.556 -0.002 0.000 0.328 8 H C -1.766 173.477 175.328 -0.142 0.000 1.030 8 H CA -1.300 54.650 56.048 -0.164 0.000 1.445 8 H CB 1.228 30.839 29.762 -0.253 0.000 1.449 8 H HN -0.098 nan 8.280 nan 0.000 0.581 9 P HA -0.155 nan 4.420 nan 0.000 0.221 9 P C 0.693 178.086 177.300 0.154 0.000 1.145 9 P CA 1.353 64.429 63.100 -0.041 0.000 0.795 9 P CB -0.046 31.572 31.700 -0.137 0.000 0.775 10 F N -3.541 116.619 119.950 0.350 0.000 2.619 10 F HA 0.299 4.826 4.527 -0.000 0.000 0.281 10 F C 1.621 177.491 175.800 0.116 0.000 1.065 10 F CA 0.062 58.176 58.000 0.190 0.000 1.304 10 F CB -1.266 37.808 39.000 0.122 0.000 1.059 10 F HN -0.331 nan 8.300 nan 0.000 0.648 11 L N 1.442 122.750 121.223 0.141 0.000 2.465 11 L HA -0.037 4.302 4.340 -0.002 0.000 0.224 11 L C 2.213 179.203 176.870 0.199 0.000 1.145 11 L CA 1.131 56.025 54.840 0.090 0.000 0.834 11 L CB -0.693 41.186 42.059 -0.300 0.000 0.944 11 L HN 0.445 nan 8.230 nan 0.000 0.451 12 S N -0.935 114.877 115.700 0.188 0.000 2.607 12 S HA -0.026 4.443 4.470 -0.002 0.000 0.224 12 S C 1.960 176.646 174.600 0.143 0.000 0.969 12 S CA 0.469 58.785 58.200 0.192 0.000 0.927 12 S CB -0.284 63.015 63.200 0.165 0.000 0.772 12 S HN 0.414 nan 8.310 nan 0.000 0.533 13 G N 1.372 110.250 108.800 0.132 0.000 2.470 13 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.220 13 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.220 13 G C 1.221 176.134 174.900 0.022 0.000 1.121 13 G CA 1.034 46.182 45.100 0.079 0.000 0.766 13 G HN 0.511 nan 8.290 nan 0.000 0.553 14 L N -1.926 119.297 121.223 -0.001 0.000 2.433 14 L HA 0.522 4.861 4.340 -0.002 0.000 0.200 14 L C 1.671 178.390 176.870 -0.252 0.000 1.059 14 L CA 0.748 55.474 54.840 -0.191 0.000 0.835 14 L CB -0.194 41.651 42.059 -0.357 0.000 1.076 14 L HN 0.111 nan 8.230 nan 0.000 0.481 15 F N 0.488 120.452 119.950 0.023 0.000 2.765 15 F HA 0.408 4.936 4.527 0.002 0.000 0.302 15 F C 1.481 177.408 175.800 0.211 0.000 1.111 15 F CA -0.008 58.042 58.000 0.084 0.000 1.359 15 F CB -0.396 38.551 39.000 -0.088 0.000 1.097 15 F HN 0.130 nan 8.300 nan 0.000 0.577 16 G N 0.013 108.965 108.800 0.253 0.000 2.467 16 G HA2 0.293 4.252 3.960 -0.002 0.000 0.257 16 G HA3 0.293 4.252 3.960 -0.002 0.000 0.257 16 G C -1.007 173.979 174.900 0.142 0.000 1.227 16 G CA 0.027 45.251 45.100 0.206 0.000 0.835 16 G HN 0.098 nan 8.290 nan 0.000 0.556 17 D N 0.090 120.558 120.400 0.113 0.000 2.752 17 D HA 0.083 4.722 4.640 -0.002 0.000 0.242 17 D C 1.442 177.775 176.300 0.055 0.000 1.295 17 D CA -0.074 53.963 54.000 0.061 0.000 0.846 17 D CB 0.381 41.197 40.800 0.026 0.000 1.454 17 D HN 0.281 nan 8.370 nan 0.000 0.535 18 S N 0.998 116.731 115.700 0.055 0.000 2.447 18 S HA -0.138 4.331 4.470 -0.002 0.000 0.233 18 S C 1.591 176.215 174.600 0.041 0.000 1.006 18 S CA 0.905 59.135 58.200 0.051 0.000 0.957 18 S CB 0.090 63.316 63.200 0.044 0.000 0.773 18 S HN 0.485 nan 8.310 nan 0.000 0.507 19 E N 0.688 120.907 120.200 0.032 0.000 2.047 19 E HA -0.084 4.265 4.350 -0.002 0.000 0.191 19 E C 1.870 178.487 176.600 0.027 0.000 0.987 19 E CA 1.277 57.690 56.400 0.021 0.000 0.799 19 E CB -0.086 29.622 29.700 0.013 0.000 0.752 19 E HN 0.497 nan 8.360 nan 0.000 0.449 20 I N 1.044 121.641 120.570 0.046 0.000 2.353 20 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 20 I C 2.370 178.582 176.117 0.159 0.000 1.119 20 I CA 0.879 62.228 61.300 0.082 0.000 1.417 20 I CB -0.508 37.542 38.000 0.084 0.000 1.078 20 I HN 0.255 nan 8.210 nan 0.000 0.421 21 I N 1.169 121.820 120.570 0.135 0.000 2.394 21 I HA -0.275 3.894 4.170 -0.002 0.000 0.251 21 I C 2.416 178.632 176.117 0.165 0.000 1.136 21 I CA 1.133 62.544 61.300 0.185 0.000 1.425 21 I CB -0.205 37.856 38.000 0.102 0.000 1.079 21 I HN 0.244 nan 8.210 nan 0.000 0.425 22 E N 1.155 121.402 120.200 0.079 0.000 2.265 22 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 22 E C 1.870 178.460 176.600 -0.016 0.000 0.996 22 E CA 1.287 57.707 56.400 0.034 0.000 0.832 22 E CB -0.311 29.397 29.700 0.014 0.000 0.756 22 E HN 0.227 nan 8.360 nan 0.000 0.491 23 L N -0.309 120.870 121.223 -0.074 0.000 2.275 23 L HA 0.029 4.368 4.340 -0.002 0.000 0.215 23 L C 1.145 177.749 176.870 -0.444 0.000 1.119 23 L CA 1.291 55.962 54.840 -0.283 0.000 0.790 23 L CB -0.742 41.067 42.059 -0.417 0.000 0.919 23 L HN 0.222 nan 8.230 nan 0.000 0.443 24 F N -1.311 118.634 119.950 -0.008 0.000 2.641 24 F HA 0.201 4.728 4.527 -0.001 0.000 0.302 24 F C 1.541 177.328 175.800 -0.022 0.000 1.098 24 F CA -0.520 57.472 58.000 -0.013 0.000 1.318 24 F CB -0.410 38.588 39.000 -0.003 0.000 1.035 24 F HN -0.060 nan 8.300 nan 0.000 0.551 25 S N 0.348 116.098 115.700 0.084 0.000 2.600 25 S HA 0.429 4.898 4.470 -0.002 0.000 0.265 25 S C 1.540 176.150 174.600 0.017 0.000 1.325 25 S CA -0.145 58.083 58.200 0.047 0.000 1.002 25 S CB 1.509 64.724 63.200 0.024 0.000 0.921 25 S HN 0.211 nan 8.310 nan 0.000 0.554 26 A N 1.790 124.615 122.820 0.008 0.000 1.930 26 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 26 A C 2.215 179.796 177.584 -0.004 0.000 1.175 26 A CA 1.482 53.515 52.037 -0.006 0.000 0.627 26 A CB -0.803 18.192 19.000 -0.008 0.000 0.815 26 A HN 0.908 nan 8.150 nan 0.000 0.443 27 K N -0.386 120.013 120.400 -0.001 0.000 2.097 27 K HA -0.043 4.276 4.320 -0.002 0.000 0.205 27 K C 2.119 178.719 176.600 -0.000 0.000 1.050 27 K CA 1.070 57.359 56.287 0.003 0.000 0.938 27 K CB -0.236 32.263 32.500 -0.001 0.000 0.718 27 K HN 0.396 nan 8.250 nan 0.000 0.442 28 A N 1.153 123.963 122.820 -0.016 0.000 1.968 28 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 28 A C 1.777 179.337 177.584 -0.041 0.000 1.169 28 A CA 1.683 53.699 52.037 -0.036 0.000 0.638 28 A CB -0.380 18.579 19.000 -0.068 0.000 0.812 28 A HN 0.368 nan 8.150 nan 0.000 0.446 29 D N 0.269 120.647 120.400 -0.037 0.000 2.097 29 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 29 D C 1.757 178.049 176.300 -0.014 0.000 0.984 29 D CA 1.249 55.225 54.000 -0.040 0.000 0.826 29 D CB -0.246 40.524 40.800 -0.050 0.000 0.973 29 D HN 0.447 nan 8.370 nan 0.000 0.460 30 I N 0.673 121.249 120.570 0.010 0.000 2.226 30 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 30 I C 1.841 177.999 176.117 0.068 0.000 1.100 30 I CA 1.087 62.420 61.300 0.055 0.000 1.374 30 I CB -0.187 37.868 38.000 0.092 0.000 1.057 30 I HN -0.032 nan 8.210 nan 0.000 0.413 31 D N 1.025 121.454 120.400 0.048 0.000 2.123 31 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 31 D C 2.208 178.529 176.300 0.035 0.000 0.992 31 D CA 1.617 55.644 54.000 0.045 0.000 0.833 31 D CB -0.141 40.673 40.800 0.022 0.000 0.954 31 D HN 0.367 nan 8.370 nan 0.000 0.455 32 A N -0.060 122.772 122.820 0.019 0.000 2.066 32 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 32 A C 2.170 179.792 177.584 0.062 0.000 1.157 32 A CA 0.722 52.775 52.037 0.026 0.000 0.670 32 A CB -0.310 18.688 19.000 -0.003 0.000 0.804 32 A HN 0.142 nan 8.150 nan 0.000 0.453 33 M N -1.002 118.627 119.600 0.048 0.000 2.287 33 M HA 0.064 4.543 4.480 -0.002 0.000 0.266 33 M C 1.916 178.272 176.300 0.093 0.000 1.079 33 M CA 1.042 56.380 55.300 0.062 0.000 1.146 33 M CB -0.345 32.260 32.600 0.009 0.000 1.374 33 M HN 0.359 nan 8.290 nan 0.000 0.435 34 I N -0.141 120.455 120.570 0.044 0.000 2.208 34 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 34 I C 2.646 178.785 176.117 0.037 0.000 1.097 34 I CA 1.294 62.599 61.300 0.007 0.000 1.363 34 I CB -0.386 37.629 38.000 0.024 0.000 1.051 34 I HN 0.255 nan 8.210 nan 0.000 0.413 35 R N -0.025 120.512 120.500 0.061 0.000 2.081 35 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 35 R C 2.379 178.718 176.300 0.065 0.000 1.131 35 R CA 1.705 57.835 56.100 0.051 0.000 0.960 35 R CB -0.610 29.719 30.300 0.048 0.000 0.856 35 R HN 0.308 nan 8.270 nan 0.000 0.436 36 F N 2.423 122.360 119.950 -0.022 0.000 2.102 36 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 36 F C 2.201 177.980 175.800 -0.034 0.000 1.105 36 F CA 1.554 59.537 58.000 -0.028 0.000 1.239 36 F CB 0.038 39.037 39.000 -0.001 0.000 0.991 36 F HN -0.085 nan 8.300 nan 0.000 0.474 37 E N -0.224 120.041 120.200 0.108 0.000 2.107 37 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 37 E C 2.273 178.828 176.600 -0.074 0.000 0.982 37 E CA 1.581 57.989 56.400 0.014 0.000 0.809 37 E CB -0.771 28.986 29.700 0.096 0.000 0.756 37 E HN 0.404 nan 8.360 nan 0.000 0.459 38 T N 1.276 115.795 114.554 -0.057 0.000 2.708 38 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 38 T C 1.925 176.572 174.700 -0.088 0.000 1.037 38 T CA 1.601 63.670 62.100 -0.052 0.000 1.146 38 T CB -0.162 68.689 68.868 -0.029 0.000 0.865 38 T HN 0.263 nan 8.240 nan 0.000 0.435 39 A N 0.787 123.524 122.820 -0.139 0.000 2.014 39 A HA 0.095 4.414 4.320 -0.002 0.000 0.218 39 A C 2.175 179.597 177.584 -0.271 0.000 1.163 39 A CA 0.835 52.766 52.037 -0.176 0.000 0.652 39 A CB -0.596 18.305 19.000 -0.165 0.000 0.808 39 A HN 0.407 nan 8.150 nan 0.000 0.449 40 L N -0.224 120.758 121.223 -0.402 0.000 2.027 40 L HA -0.016 4.323 4.340 -0.002 0.000 0.206 40 L C 2.586 179.349 176.870 -0.180 0.000 1.074 40 L CA 2.216 56.777 54.840 -0.464 0.000 0.745 40 L CB -0.707 40.967 42.059 -0.641 0.000 0.898 40 L HN 0.295 nan 8.230 nan 0.000 0.433 41 A N -1.334 121.462 122.820 -0.040 0.000 1.969 41 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 41 A C 2.197 179.798 177.584 0.028 0.000 1.169 41 A CA 1.584 53.720 52.037 0.165 0.000 0.635 41 A CB -0.484 18.638 19.000 0.204 0.000 0.810 41 A HN 0.659 nan 8.150 nan 0.000 0.445 42 Q N -0.797 118.974 119.800 -0.048 0.000 2.123 42 Q HA -0.006 4.333 4.340 -0.002 0.000 0.199 42 Q C 2.367 178.292 176.000 -0.125 0.000 0.966 42 Q CA 1.138 56.896 55.803 -0.075 0.000 0.845 42 Q CB -0.297 28.401 28.738 -0.066 0.000 0.907 42 Q HN 0.679 nan 8.270 nan 0.000 0.439 43 A N 1.003 123.732 122.820 -0.151 0.000 1.969 43 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 43 A C 1.695 179.174 177.584 -0.175 0.000 1.169 43 A CA 1.304 53.246 52.037 -0.158 0.000 0.635 43 A CB -0.193 18.691 19.000 -0.193 0.000 0.810 43 A HN 0.294 nan 8.150 nan 0.000 0.445 44 E N -0.537 119.524 120.200 -0.232 0.000 2.170 44 E HA 0.089 4.438 4.350 -0.002 0.000 0.191 44 E C 2.013 178.271 176.600 -0.571 0.000 0.981 44 E CA 0.630 56.827 56.400 -0.337 0.000 0.830 44 E CB -0.125 29.407 29.700 -0.280 0.000 0.775 44 E HN 0.579 nan 8.360 nan 0.000 0.470 45 A N 0.942 123.391 122.820 -0.617 0.000 2.167 45 A HA -0.097 4.222 4.320 -0.002 0.000 0.214 45 A C 1.874 179.320 177.584 -0.230 0.000 1.151 45 A CA 0.812 52.570 52.037 -0.465 0.000 0.735 45 A CB -0.074 18.741 19.000 -0.309 0.000 0.802 45 A HN 0.058 nan 8.150 nan 0.000 0.467 46 E N 0.381 120.468 120.200 -0.188 0.000 2.112 46 E HA 0.083 4.432 4.350 -0.002 0.000 0.190 46 E C 1.624 178.161 176.600 -0.106 0.000 0.979 46 E CA 1.252 57.581 56.400 -0.118 0.000 0.814 46 E CB -0.255 29.387 29.700 -0.097 0.000 0.762 46 E HN 0.416 nan 8.360 nan 0.000 0.460 47 A N -0.530 122.216 122.820 -0.124 0.000 2.307 47 A HA 0.263 4.582 4.320 -0.002 0.000 0.218 47 A C 0.651 178.179 177.584 -0.093 0.000 1.228 47 A CA 0.624 52.609 52.037 -0.087 0.000 0.857 47 A CB -0.215 18.748 19.000 -0.062 0.000 0.897 47 A HN 0.095 nan 8.150 nan 0.000 0.495 48 S N -1.301 114.318 115.700 -0.136 0.000 3.635 48 S HA -0.178 4.291 4.470 -0.002 0.000 0.328 48 S C 0.899 175.436 174.600 -0.105 0.000 1.135 48 S CA 0.910 59.040 58.200 -0.117 0.000 0.942 48 S CB -2.280 60.884 63.200 -0.061 0.000 0.930 48 S HN 0.657 nan 8.310 nan 0.000 0.512 49 I N -0.315 120.151 120.570 -0.174 0.000 2.353 49 I HA 0.023 4.192 4.170 -0.002 0.000 0.248 49 I C 1.016 177.131 176.117 -0.002 0.000 1.119 49 I CA 1.338 62.594 61.300 -0.074 0.000 1.417 49 I CB -0.037 37.953 38.000 -0.017 0.000 1.078 49 I HN 0.555 nan 8.210 nan 0.000 0.421 50 F N -0.705 119.228 119.950 -0.028 0.000 2.692 50 F HA 0.820 5.346 4.527 -0.002 0.000 0.320 50 F C -0.049 175.732 175.800 -0.032 0.000 1.123 50 F CA -1.787 56.183 58.000 -0.050 0.000 0.961 50 F CB 0.366 39.316 39.000 -0.084 0.000 1.383 50 F HN -0.283 nan 8.300 nan 0.000 0.483 51 A N 0.708 123.665 122.820 0.228 0.000 2.406 51 A HA 0.251 4.570 4.320 -0.002 0.000 0.243 51 A C 0.619 178.281 177.584 0.130 0.000 1.082 51 A CA 0.004 52.111 52.037 0.116 0.000 0.786 51 A CB -0.180 18.872 19.000 0.086 0.000 1.029 51 A HN 0.822 nan 8.150 nan 0.000 0.495 52 D N 0.377 120.808 120.400 0.052 0.000 2.178 52 D HA -0.131 4.508 4.640 -0.002 0.000 0.202 52 D C 1.374 177.710 176.300 0.060 0.000 0.974 52 D CA 1.671 55.694 54.000 0.038 0.000 0.841 52 D CB -0.176 40.627 40.800 0.006 0.000 0.953 52 D HN 0.788 nan 8.370 nan 0.000 0.478 53 D N 0.715 121.147 120.400 0.054 0.000 2.312 53 D HA -0.127 4.512 4.640 -0.002 0.000 0.211 53 D C 1.295 177.625 176.300 0.050 0.000 0.964 53 D CA 0.521 54.546 54.000 0.042 0.000 0.877 53 D CB -0.158 40.658 40.800 0.026 0.000 0.924 53 D HN 0.310 nan 8.370 nan 0.000 0.515 54 E N 1.028 121.279 120.200 0.086 0.000 2.112 54 E HA -0.007 4.342 4.350 -0.002 0.000 0.190 54 E C 2.298 178.959 176.600 0.102 0.000 0.979 54 E CA 0.751 57.189 56.400 0.064 0.000 0.814 54 E CB -0.021 29.706 29.700 0.045 0.000 0.762 54 E HN 0.316 nan 8.360 nan 0.000 0.460 55 A N 1.809 124.761 122.820 0.219 0.000 1.930 55 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 55 A C 2.096 179.732 177.584 0.087 0.000 1.175 55 A CA 1.796 53.957 52.037 0.206 0.000 0.627 55 A CB -0.444 18.662 19.000 0.176 0.000 0.815 55 A HN 0.257 nan 8.150 nan 0.000 0.443 56 E N 0.492 120.729 120.200 0.060 0.000 2.110 56 E HA -0.035 4.314 4.350 -0.002 0.000 0.193 56 E C 1.728 178.342 176.600 0.024 0.000 0.988 56 E CA 1.652 58.071 56.400 0.033 0.000 0.804 56 E CB -0.422 29.293 29.700 0.025 0.000 0.745 56 E HN 0.424 nan 8.360 nan 0.000 0.458 57 A N 0.371 123.204 122.820 0.022 0.000 2.119 57 A HA 0.091 4.410 4.320 -0.002 0.000 0.216 57 A C 2.197 179.784 177.584 0.005 0.000 1.152 57 A CA 0.756 52.799 52.037 0.010 0.000 0.708 57 A CB -0.415 18.585 19.000 0.001 0.000 0.805 57 A HN 0.374 nan 8.150 nan 0.000 0.460 58 I N -0.744 119.830 120.570 0.007 0.000 2.233 58 I HA -0.165 4.004 4.170 -0.002 0.000 0.243 58 I C 2.311 178.429 176.117 0.003 0.000 1.093 58 I CA 0.922 62.221 61.300 -0.002 0.000 1.380 58 I CB -0.255 37.747 38.000 0.004 0.000 1.067 58 I HN 0.139 nan 8.210 nan 0.000 0.413 59 V N 1.093 121.014 119.914 0.012 0.000 2.287 59 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 59 V C 2.634 178.738 176.094 0.016 0.000 1.053 59 V CA 2.415 64.721 62.300 0.010 0.000 1.027 59 V CB -0.789 31.040 31.823 0.010 0.000 0.646 59 V HN 0.588 nan 8.190 nan 0.000 0.447 60 S N 0.460 116.171 115.700 0.018 0.000 2.428 60 S HA -0.030 4.439 4.470 -0.002 0.000 0.230 60 S C 2.056 176.675 174.600 0.031 0.000 1.014 60 S CA 1.113 59.326 58.200 0.022 0.000 0.957 60 S CB -0.572 62.639 63.200 0.018 0.000 0.784 60 S HN 0.533 nan 8.310 nan 0.000 0.499 61 G N 1.862 110.679 108.800 0.029 0.000 2.408 61 G HA2 0.036 3.995 3.960 -0.002 0.000 0.217 61 G HA3 0.036 3.995 3.960 -0.002 0.000 0.217 61 G C 1.368 176.311 174.900 0.072 0.000 1.150 61 G CA 0.657 45.783 45.100 0.044 0.000 0.776 61 G HN 0.520 nan 8.290 nan 0.000 0.542 62 L N 0.755 122.004 121.223 0.043 0.000 2.554 62 L HA 0.116 4.455 4.340 -0.002 0.000 0.226 62 L C 2.732 179.662 176.870 0.100 0.000 1.137 62 L CA 0.078 54.948 54.840 0.050 0.000 0.863 62 L CB 0.132 42.168 42.059 -0.038 0.000 0.985 62 L HN 0.145 nan 8.230 nan 0.000 0.451 63 S N -0.218 115.527 115.700 0.075 0.000 2.453 63 S HA -0.069 4.400 4.470 -0.002 0.000 0.231 63 S C 1.170 175.817 174.600 0.078 0.000 1.005 63 S CA 0.942 59.182 58.200 0.066 0.000 0.949 63 S CB -0.010 63.214 63.200 0.041 0.000 0.774 63 S HN 0.442 nan 8.310 nan 0.000 0.510 64 E N 0.127 120.383 120.200 0.093 0.000 2.736 64 E HA 0.166 4.515 4.350 -0.002 0.000 0.208 64 E C -0.872 175.790 176.600 0.104 0.000 0.996 64 E CA -0.389 56.056 56.400 0.075 0.000 1.104 64 E CB 0.301 30.027 29.700 0.044 0.000 1.111 64 E HN 0.317 nan 8.360 nan 0.000 0.455 65 F N 2.311 122.263 119.950 0.004 0.000 2.471 65 F HA 0.295 4.821 4.527 -0.002 0.000 0.365 65 F C -0.070 175.730 175.800 0.002 0.000 1.095 65 F CA -0.711 57.291 58.000 0.004 0.000 1.174 65 F CB 0.387 39.391 39.000 0.007 0.000 1.105 65 F HN -0.071 nan 8.300 nan 0.000 0.535 66 A N 5.910 128.383 122.820 -0.578 0.000 2.303 66 A HA 0.800 5.119 4.320 -0.002 0.000 0.320 66 A C -0.570 176.505 177.584 -0.849 0.000 1.192 66 A CA -0.361 51.364 52.037 -0.520 0.000 0.821 66 A CB 0.458 19.302 19.000 -0.260 0.000 1.188 66 A HN 1.083 nan 8.150 nan 0.000 0.492 67 A N 1.945 124.363 122.820 -0.670 0.000 2.340 67 A HA 0.518 4.837 4.320 -0.002 0.000 0.268 67 A C -0.133 177.312 177.584 -0.231 0.000 1.100 67 A CA -0.295 51.453 52.037 -0.482 0.000 0.803 67 A CB 0.223 19.139 19.000 -0.140 0.000 1.043 67 A HN 0.766 nan 8.150 nan 0.000 0.488 68 D N 2.136 122.452 120.400 -0.141 0.000 2.365 68 D HA 0.256 4.896 4.640 -0.002 0.000 0.237 68 D C 0.744 177.028 176.300 -0.027 0.000 1.190 68 D CA -0.302 53.657 54.000 -0.068 0.000 0.867 68 D CB 0.806 41.583 40.800 -0.039 0.000 1.050 68 D HN 0.383 nan 8.370 nan 0.000 0.491 69 M N 2.963 122.546 119.600 -0.029 0.000 2.200 69 M HA -0.133 4.346 4.480 -0.002 0.000 0.265 69 M C 1.897 178.200 176.300 0.005 0.000 1.066 69 M CA 1.331 56.624 55.300 -0.011 0.000 1.127 69 M CB -0.261 32.329 32.600 -0.017 0.000 1.379 69 M HN 0.402 nan 8.290 nan 0.000 0.420 70 S N 0.005 115.707 115.700 0.003 0.000 2.368 70 S HA -0.041 4.428 4.470 -0.002 0.000 0.225 70 S C 2.143 176.772 174.600 0.047 0.000 1.030 70 S CA 1.076 59.285 58.200 0.015 0.000 0.999 70 S CB -1.225 61.973 63.200 -0.002 0.000 0.844 70 S HN 0.531 nan 8.310 nan 0.000 0.459 71 A N 1.887 124.735 122.820 0.046 0.000 1.969 71 A HA 0.196 4.515 4.320 -0.002 0.000 0.218 71 A C 2.266 179.906 177.584 0.093 0.000 1.169 71 A CA 1.006 53.097 52.037 0.089 0.000 0.635 71 A CB -0.768 18.271 19.000 0.065 0.000 0.810 71 A HN 0.501 nan 8.150 nan 0.000 0.445 72 L N -1.156 120.100 121.223 0.055 0.000 2.017 72 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 72 L C 2.858 179.745 176.870 0.029 0.000 1.073 72 L CA 1.753 56.616 54.840 0.038 0.000 0.745 72 L CB -0.480 41.595 42.059 0.026 0.000 0.894 72 L HN 0.455 nan 8.230 nan 0.000 0.432 73 R N -0.885 119.640 120.500 0.041 0.000 2.081 73 R HA -0.209 4.130 4.340 -0.002 0.000 0.235 73 R C 2.432 178.773 176.300 0.068 0.000 1.131 73 R CA 1.403 57.528 56.100 0.040 0.000 0.960 73 R CB -0.351 29.973 30.300 0.040 0.000 0.856 73 R HN 0.470 nan 8.270 nan 0.000 0.436 74 H N -0.657 118.414 119.070 0.002 0.000 2.423 74 H HA -0.067 4.486 4.556 -0.003 0.000 0.297 74 H C 1.650 176.983 175.328 0.009 0.000 1.075 74 H CA 1.391 57.443 56.048 0.005 0.000 1.342 74 H CB 0.054 29.818 29.762 0.004 0.000 1.395 74 H HN 0.376 nan 8.280 nan 0.000 0.530 75 G N 0.804 109.544 108.800 -0.101 0.000 2.480 75 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.216 75 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.216 75 G C 1.806 176.641 174.900 -0.107 0.000 1.200 75 G CA 1.448 46.472 45.100 -0.127 0.000 0.782 75 G HN 0.441 nan 8.290 nan 0.000 0.554 76 V N 0.538 120.420 119.914 -0.053 0.000 2.626 76 V HA 0.187 4.306 4.120 -0.002 0.000 0.252 76 V C 2.865 178.944 176.094 -0.025 0.000 1.067 76 V CA 2.015 64.300 62.300 -0.026 0.000 1.081 76 V CB -0.570 31.247 31.823 -0.010 0.000 0.686 76 V HN 0.442 nan 8.190 nan 0.000 0.468 77 A N -0.037 122.759 122.820 -0.041 0.000 1.972 77 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 77 A C 2.410 179.954 177.584 -0.067 0.000 1.169 77 A CA 2.185 54.204 52.037 -0.030 0.000 0.635 77 A CB -0.516 18.494 19.000 0.017 0.000 0.810 77 A HN 0.648 nan 8.150 nan 0.000 0.446 78 K N -1.402 118.908 120.400 -0.151 0.000 2.202 78 K HA -0.047 4.272 4.320 -0.002 0.000 0.201 78 K C 0.544 177.103 176.600 -0.070 0.000 1.051 78 K CA 1.150 57.352 56.287 -0.142 0.000 0.977 78 K CB 0.140 32.480 32.500 -0.267 0.000 0.792 78 K HN 0.327 nan 8.250 nan 0.000 0.469 79 D N -1.215 119.151 120.400 -0.056 0.000 2.392 79 D HA 0.106 4.745 4.640 -0.002 0.000 0.206 79 D C 0.951 177.263 176.300 0.019 0.000 1.046 79 D CA 0.947 54.938 54.000 -0.015 0.000 0.865 79 D CB 1.096 41.887 40.800 -0.014 0.000 0.969 79 D HN 0.449 nan 8.370 nan 0.000 0.509 80 G N 0.558 109.371 108.800 0.023 0.000 2.176 80 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.253 80 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.253 80 G C 0.148 175.114 174.900 0.110 0.000 0.979 80 G CA 0.393 45.529 45.100 0.059 0.000 0.641 80 G HN 0.379 nan 8.290 nan 0.000 0.530 81 V N -0.693 119.268 119.914 0.079 0.000 3.147 81 V HA 0.466 4.585 4.120 -0.002 0.000 0.299 81 V C 1.167 177.269 176.094 0.012 0.000 1.302 81 V CA 0.054 62.407 62.300 0.088 0.000 1.015 81 V CB 2.092 34.017 31.823 0.170 0.000 1.086 81 V HN 0.359 nan 8.190 nan 0.000 0.437 82 V N 3.550 123.445 119.914 -0.032 0.000 2.535 82 V HA -0.055 4.064 4.120 -0.002 0.000 0.246 82 V C 2.228 178.294 176.094 -0.046 0.000 1.045 82 V CA 1.966 64.235 62.300 -0.052 0.000 1.058 82 V CB 0.017 31.786 31.823 -0.090 0.000 0.689 82 V HN 0.909 nan 8.190 nan 0.000 0.461 83 V N 0.985 120.867 119.914 -0.054 0.000 2.407 83 V HA -0.065 4.054 4.120 -0.002 0.000 0.248 83 V C 0.202 176.218 176.094 -0.130 0.000 1.055 83 V CA 2.227 64.463 62.300 -0.107 0.000 1.049 83 V CB -1.591 30.141 31.823 -0.151 0.000 0.662 83 V HN 0.464 nan 8.190 nan 0.000 0.455 84 P HA -0.194 nan 4.420 nan 0.000 0.216 84 P C 1.664 178.939 177.300 -0.042 0.000 1.153 84 P CA 2.262 65.325 63.100 -0.062 0.000 0.858 84 P CB -0.019 31.667 31.700 -0.024 0.000 0.789 85 E N -0.706 119.478 120.200 -0.027 0.000 2.158 85 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 85 E C 1.769 178.383 176.600 0.022 0.000 0.982 85 E CA 0.526 56.927 56.400 0.001 0.000 0.823 85 E CB -1.172 28.531 29.700 0.006 0.000 0.766 85 E HN 0.007 nan 8.360 nan 0.000 0.468 86 L N 0.337 121.563 121.223 0.004 0.000 2.017 86 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 86 L C 1.961 178.814 176.870 -0.029 0.000 1.073 86 L CA 1.565 56.420 54.840 0.026 0.000 0.745 86 L CB -0.514 41.539 42.059 -0.009 0.000 0.894 86 L HN 0.203 nan 8.230 nan 0.000 0.432 87 I N -0.192 120.322 120.570 -0.094 0.000 2.286 87 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 87 I C 2.708 178.799 176.117 -0.043 0.000 1.115 87 I CA 1.307 62.540 61.300 -0.112 0.000 1.392 87 I CB -1.380 36.508 38.000 -0.185 0.000 1.065 87 I HN 0.447 nan 8.210 nan 0.000 0.418 88 R N 0.805 121.299 120.500 -0.010 0.000 2.081 88 R HA -0.196 4.143 4.340 -0.002 0.000 0.235 88 R C 2.224 178.559 176.300 0.058 0.000 1.131 88 R CA 1.514 57.627 56.100 0.023 0.000 0.960 88 R CB -0.044 30.273 30.300 0.028 0.000 0.856 88 R HN 0.472 nan 8.270 nan 0.000 0.436 89 Q N -0.357 119.505 119.800 0.104 0.000 2.119 89 Q HA -0.140 4.199 4.340 -0.002 0.000 0.201 89 Q C 2.220 178.392 176.000 0.286 0.000 0.972 89 Q CA 1.680 57.619 55.803 0.227 0.000 0.847 89 Q CB -0.017 28.930 28.738 0.348 0.000 0.903 89 Q HN 0.406 nan 8.270 nan 0.000 0.433 90 M N -0.055 119.558 119.600 0.023 0.000 2.117 90 M HA -0.178 4.301 4.480 -0.002 0.000 0.262 90 M C 2.082 178.349 176.300 -0.054 0.000 1.065 90 M CA 1.526 56.688 55.300 -0.232 0.000 1.114 90 M CB -0.190 32.187 32.600 -0.372 0.000 1.361 90 M HN 0.113 nan 8.290 nan 0.000 0.408 91 R N 0.084 120.574 120.500 -0.015 0.000 2.096 91 R HA -0.079 4.260 4.340 -0.002 0.000 0.235 91 R C 2.256 178.573 176.300 0.028 0.000 1.127 91 R CA 1.403 57.503 56.100 0.001 0.000 0.968 91 R CB -0.560 29.741 30.300 0.003 0.000 0.861 91 R HN 0.371 nan 8.270 nan 0.000 0.440 92 A N 1.173 124.030 122.820 0.061 0.000 2.019 92 A HA -0.041 4.279 4.320 -0.002 0.000 0.219 92 A C 2.215 179.848 177.584 0.082 0.000 1.164 92 A CA 1.548 53.627 52.037 0.070 0.000 0.644 92 A CB -0.300 18.750 19.000 0.083 0.000 0.805 92 A HN 0.377 nan 8.150 nan 0.000 0.449 93 A N -0.892 122.002 122.820 0.123 0.000 2.169 93 A HA 0.422 4.741 4.320 -0.002 0.000 0.212 93 A C 0.677 178.304 177.584 0.071 0.000 1.153 93 A CA 0.409 52.524 52.037 0.129 0.000 0.756 93 A CB -0.136 19.021 19.000 0.261 0.000 0.813 93 A HN 0.254 nan 8.150 nan 0.000 0.471 94 V N 0.645 120.582 119.914 0.039 0.000 2.427 94 V HA 0.598 4.717 4.120 -0.002 0.000 0.286 94 V C 0.597 176.694 176.094 0.005 0.000 1.034 94 V CA -0.505 61.803 62.300 0.012 0.000 0.893 94 V CB 0.899 32.715 31.823 -0.012 0.000 0.982 94 V HN 0.442 nan 8.190 nan 0.000 0.452 95 A N 3.728 126.549 122.820 0.002 0.000 2.252 95 A HA 0.909 5.228 4.320 -0.002 0.000 0.305 95 A C 0.831 178.407 177.584 -0.015 0.000 1.097 95 A CA 0.343 52.378 52.037 -0.003 0.000 0.849 95 A CB 0.367 19.368 19.000 0.002 0.000 1.142 95 A HN 2.106 nan 8.150 nan 0.000 0.499 96 G N -0.447 108.344 108.800 -0.016 0.000 2.698 96 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.233 96 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.233 96 G C 0.452 175.328 174.900 -0.039 0.000 1.352 96 G CA 0.488 45.574 45.100 -0.024 0.000 0.879 96 G HN 0.847 nan 8.290 nan 0.000 0.567 97 Q N -0.207 119.563 119.800 -0.049 0.000 2.437 97 Q HA 0.133 4.472 4.340 -0.002 0.000 0.210 97 Q C 2.972 178.903 176.000 -0.115 0.000 0.972 97 Q CA 1.314 57.074 55.803 -0.073 0.000 0.903 97 Q CB -0.177 28.519 28.738 -0.070 0.000 0.967 97 Q HN 0.900 nan 8.270 nan 0.000 0.486 98 A N 0.837 123.592 122.820 -0.108 0.000 2.067 98 A HA -0.032 4.287 4.320 -0.002 0.000 0.219 98 A C 2.207 179.704 177.584 -0.145 0.000 1.158 98 A CA 1.232 53.178 52.037 -0.152 0.000 0.661 98 A CB -0.338 18.606 19.000 -0.093 0.000 0.801 98 A HN 0.374 nan 8.150 nan 0.000 0.452 99 A N 0.002 122.766 122.820 -0.092 0.000 2.015 99 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 99 A C 1.577 179.116 177.584 -0.075 0.000 1.163 99 A CA 1.534 53.530 52.037 -0.067 0.000 0.646 99 A CB -0.350 18.629 19.000 -0.036 0.000 0.806 99 A HN 0.443 nan 8.150 nan 0.000 0.448 100 D N -0.046 120.292 120.400 -0.104 0.000 2.269 100 D HA -0.067 4.572 4.640 -0.002 0.000 0.208 100 D C 1.386 177.600 176.300 -0.142 0.000 0.963 100 D CA 0.815 54.753 54.000 -0.102 0.000 0.864 100 D CB -0.011 40.719 40.800 -0.117 0.000 0.936 100 D HN 0.283 nan 8.370 nan 0.000 0.505 101 K N 0.697 120.947 120.400 -0.251 0.000 2.379 101 K HA 0.068 4.387 4.320 -0.002 0.000 0.194 101 K C 0.909 177.417 176.600 -0.153 0.000 1.031 101 K CA -0.103 55.947 56.287 -0.394 0.000 1.037 101 K CB 0.149 32.067 32.500 -0.970 0.000 0.824 101 K HN 0.119 nan 8.250 nan 0.000 0.516 102 V N 1.382 121.262 119.914 -0.057 0.000 2.655 102 V HA 0.006 4.125 4.120 -0.002 0.000 0.300 102 V C 0.668 176.889 176.094 0.211 0.000 1.044 102 V CA 0.484 62.818 62.300 0.058 0.000 1.095 102 V CB 0.171 32.004 31.823 0.017 0.000 0.952 102 V HN 0.793 nan 8.190 nan 0.000 0.485 103 H N 2.719 121.866 119.070 0.128 0.000 3.642 103 H HA -0.239 4.316 4.556 -0.001 0.000 0.185 103 H C -0.199 175.272 175.328 0.238 0.000 0.992 103 H CA 1.008 57.167 56.048 0.186 0.000 1.216 103 H CB -2.055 27.792 29.762 0.142 0.000 1.055 103 H HN 0.916 nan 8.280 nan 0.000 0.351 104 F N 1.170 121.162 119.950 0.069 0.000 2.602 104 F HA 0.304 4.830 4.527 -0.002 0.000 0.385 104 F C 1.693 177.544 175.800 0.084 0.000 1.063 104 F CA 2.065 60.103 58.000 0.064 0.000 1.233 104 F CB 0.094 39.155 39.000 0.102 0.000 1.067 104 F HN 0.461 nan 8.300 nan 0.000 0.564 105 G N 3.488 111.880 108.800 -0.681 0.000 2.225 105 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.254 105 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.254 105 G C 0.007 174.771 174.900 -0.228 0.000 0.988 105 G CA -0.024 44.741 45.100 -0.558 0.000 0.625 105 G HN 1.318 nan 8.290 nan 0.000 0.527 106 A N -0.654 122.060 122.820 -0.178 0.000 2.294 106 A HA 0.908 5.227 4.320 -0.002 0.000 0.330 106 A C 0.248 177.658 177.584 -0.290 0.000 1.133 106 A CA 0.851 52.825 52.037 -0.105 0.000 0.836 106 A CB 1.587 20.616 19.000 0.049 0.000 1.190 106 A HN 1.067 nan 8.150 nan 0.000 0.492 107 T N -0.850 113.676 114.554 -0.046 0.000 2.927 107 T HA 0.410 4.759 4.350 -0.002 0.000 0.286 107 T C 1.420 176.227 174.700 0.177 0.000 1.040 107 T CA 0.238 62.375 62.100 0.062 0.000 1.010 107 T CB 1.272 70.101 68.868 -0.065 0.000 1.177 107 T HN 0.533 nan 8.240 nan 0.000 0.546 108 S N 0.598 116.388 115.700 0.151 0.000 2.370 108 S HA -0.145 4.324 4.470 -0.002 0.000 0.226 108 S C 1.916 176.579 174.600 0.104 0.000 1.033 108 S CA 1.571 59.852 58.200 0.134 0.000 1.011 108 S CB -0.348 62.937 63.200 0.143 0.000 0.852 108 S HN 0.746 nan 8.310 nan 0.000 0.457 109 Q N 0.666 120.438 119.800 -0.046 0.000 2.167 109 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 109 Q C 1.182 177.090 176.000 -0.153 0.000 0.970 109 Q CA 1.332 57.016 55.803 -0.198 0.000 0.855 109 Q CB -0.062 28.154 28.738 -0.870 0.000 0.911 109 Q HN 0.409 nan 8.270 nan 0.000 0.438 110 D N -0.139 120.185 120.400 -0.126 0.000 2.092 110 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 110 D C 1.824 177.845 176.300 -0.466 0.000 0.994 110 D CA 1.571 55.494 54.000 -0.129 0.000 0.828 110 D CB -0.403 40.461 40.800 0.107 0.000 0.963 110 D HN 0.255 nan 8.370 nan 0.000 0.450 111 V N 0.375 119.949 119.914 -0.566 0.000 2.719 111 V HA -0.094 4.025 4.120 -0.002 0.000 0.252 111 V C 2.077 177.991 176.094 -0.299 0.000 1.065 111 V CA 0.834 62.664 62.300 -0.784 0.000 1.086 111 V CB -0.237 31.296 31.823 -0.483 0.000 0.700 111 V HN 0.101 nan 8.190 nan 0.000 0.467 112 I N 0.305 120.820 120.570 -0.092 0.000 2.193 112 I HA -0.105 4.064 4.170 -0.002 0.000 0.240 112 I C 2.337 178.516 176.117 0.104 0.000 1.084 112 I CA 1.842 63.159 61.300 0.029 0.000 1.365 112 I CB -0.519 37.592 38.000 0.184 0.000 1.064 112 I HN 0.259 nan 8.210 nan 0.000 0.410 113 D N 0.463 120.968 120.400 0.175 0.000 2.144 113 D HA -0.138 4.501 4.640 -0.002 0.000 0.199 113 D C 2.216 178.638 176.300 0.204 0.000 0.984 113 D CA 1.470 55.602 54.000 0.220 0.000 0.834 113 D CB -0.405 40.386 40.800 -0.016 0.000 0.955 113 D HN 0.246 nan 8.370 nan 0.000 0.465 114 T N -0.178 114.416 114.554 0.067 0.000 2.720 114 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 114 T C 2.013 176.777 174.700 0.106 0.000 1.037 114 T CA 1.642 63.815 62.100 0.122 0.000 1.144 114 T CB -0.317 68.588 68.868 0.062 0.000 0.864 114 T HN 0.094 nan 8.240 nan 0.000 0.444 115 S N 0.746 116.465 115.700 0.032 0.000 2.383 115 S HA -0.070 4.400 4.470 -0.002 0.000 0.227 115 S C 2.034 176.650 174.600 0.028 0.000 1.026 115 S CA 0.796 59.007 58.200 0.018 0.000 0.981 115 S CB -0.475 62.711 63.200 -0.023 0.000 0.818 115 S HN 0.298 nan 8.310 nan 0.000 0.472 116 L N 1.597 122.871 121.223 0.084 0.000 2.012 116 L HA -0.016 4.323 4.340 -0.002 0.000 0.210 116 L C 2.379 179.323 176.870 0.124 0.000 1.073 116 L CA 2.010 56.928 54.840 0.130 0.000 0.748 116 L CB -0.670 41.536 42.059 0.244 0.000 0.891 116 L HN 0.313 nan 8.230 nan 0.000 0.431 117 M N -1.243 118.472 119.600 0.192 0.000 2.159 117 M HA -0.160 4.319 4.480 -0.002 0.000 0.263 117 M C 2.344 178.642 176.300 -0.002 0.000 1.063 117 M CA 1.552 56.964 55.300 0.187 0.000 1.110 117 M CB -1.094 31.698 32.600 0.320 0.000 1.374 117 M HN 0.305 nan 8.290 nan 0.000 0.411 118 L N -0.858 120.361 121.223 -0.006 0.000 2.093 118 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 118 L C 2.520 179.287 176.870 -0.171 0.000 1.085 118 L CA 1.144 55.936 54.840 -0.080 0.000 0.755 118 L CB -0.396 41.650 42.059 -0.022 0.000 0.904 118 L HN 0.272 nan 8.230 nan 0.000 0.435 119 R N -0.647 119.751 120.500 -0.169 0.000 2.161 119 R HA 0.027 4.366 4.340 -0.002 0.000 0.213 119 R C 2.190 178.306 176.300 -0.306 0.000 1.055 119 R CA 0.580 56.524 56.100 -0.261 0.000 0.996 119 R CB -0.024 30.083 30.300 -0.322 0.000 0.901 119 R HN 0.275 nan 8.270 nan 0.000 0.456 120 L N 0.818 121.898 121.223 -0.239 0.000 2.156 120 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 120 L C 2.518 179.038 176.870 -0.584 0.000 1.095 120 L CA 1.163 55.882 54.840 -0.202 0.000 0.770 120 L CB -0.272 41.757 42.059 -0.049 0.000 0.914 120 L HN 0.171 nan 8.230 nan 0.000 0.439 121 K N 0.407 120.192 120.400 -1.025 0.000 2.097 121 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 121 K C 2.143 178.434 176.600 -0.515 0.000 1.050 121 K CA 1.235 56.716 56.287 -1.343 0.000 0.938 121 K CB 0.030 31.927 32.500 -1.006 0.000 0.718 121 K HN 0.182 nan 8.250 nan 0.000 0.442 122 M N 0.199 119.600 119.600 -0.332 0.000 2.175 122 M HA -0.107 4.372 4.480 -0.002 0.000 0.264 122 M C 2.259 178.491 176.300 -0.114 0.000 1.063 122 M CA 1.604 56.796 55.300 -0.181 0.000 1.119 122 M CB -0.101 32.401 32.600 -0.163 0.000 1.377 122 M HN 0.283 nan 8.290 nan 0.000 0.415 123 A N 0.059 122.813 122.820 -0.110 0.000 1.898 123 A HA 0.028 4.347 4.320 -0.002 0.000 0.216 123 A C 2.269 179.916 177.584 0.105 0.000 1.181 123 A CA 1.666 53.712 52.037 0.015 0.000 0.620 123 A CB -0.855 18.196 19.000 0.085 0.000 0.819 123 A HN 0.481 nan 8.150 nan 0.000 0.442 124 A N -0.434 122.468 122.820 0.137 0.000 2.119 124 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 124 A C 1.814 179.504 177.584 0.177 0.000 1.153 124 A CA 1.347 53.550 52.037 0.277 0.000 0.692 124 A CB -0.353 18.974 19.000 0.545 0.000 0.799 124 A HN 0.645 nan 8.150 nan 0.000 0.458 125 E N -0.396 119.849 120.200 0.074 0.000 2.112 125 E HA -0.022 4.327 4.350 -0.002 0.000 0.190 125 E C 1.694 178.329 176.600 0.059 0.000 0.979 125 E CA 0.727 57.166 56.400 0.063 0.000 0.814 125 E CB -0.139 29.572 29.700 0.018 0.000 0.762 125 E HN 0.683 nan 8.360 nan 0.000 0.460 126 I N 0.999 121.597 120.570 0.045 0.000 2.252 126 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 126 I C 2.303 178.454 176.117 0.058 0.000 1.102 126 I CA 0.941 62.265 61.300 0.040 0.000 1.385 126 I CB -0.126 37.890 38.000 0.026 0.000 1.064 126 I HN 0.100 nan 8.210 nan 0.000 0.414 127 I N 0.856 121.475 120.570 0.082 0.000 2.208 127 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 127 I C 2.779 178.951 176.117 0.091 0.000 1.097 127 I CA 1.454 62.805 61.300 0.086 0.000 1.363 127 I CB -0.418 37.645 38.000 0.105 0.000 1.051 127 I HN 0.188 nan 8.210 nan 0.000 0.413 128 A N 0.129 123.014 122.820 0.108 0.000 1.933 128 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 128 A C 2.351 179.990 177.584 0.090 0.000 1.175 128 A CA 2.321 54.423 52.037 0.108 0.000 0.628 128 A CB -0.983 18.091 19.000 0.124 0.000 0.814 128 A HN 0.398 nan 8.150 nan 0.000 0.444 129 T N -0.417 114.184 114.554 0.078 0.000 2.821 129 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 129 T C 2.061 176.810 174.700 0.082 0.000 1.046 129 T CA 1.453 63.596 62.100 0.073 0.000 1.139 129 T CB -0.188 68.712 68.868 0.053 0.000 0.871 129 T HN 0.519 nan 8.240 nan 0.000 0.454 130 R N 0.245 120.785 120.500 0.066 0.000 2.075 130 R HA 0.052 4.392 4.340 -0.002 0.000 0.232 130 R C 2.327 178.684 176.300 0.095 0.000 1.126 130 R CA 0.801 56.940 56.100 0.064 0.000 0.963 130 R CB -0.570 29.755 30.300 0.041 0.000 0.858 130 R HN 0.176 nan 8.270 nan 0.000 0.435 131 L N 0.538 121.813 121.223 0.087 0.000 2.079 131 L HA -0.075 4.264 4.340 -0.002 0.000 0.210 131 L C 2.134 179.053 176.870 0.082 0.000 1.081 131 L CA 2.021 56.912 54.840 0.085 0.000 0.752 131 L CB -1.044 41.070 42.059 0.092 0.000 0.896 131 L HN 0.237 nan 8.230 nan 0.000 0.433 132 G N -2.054 106.800 108.800 0.089 0.000 2.421 132 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.216 132 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.216 132 G C 1.702 176.653 174.900 0.084 0.000 1.171 132 G CA 0.814 45.960 45.100 0.077 0.000 0.775 132 G HN 0.560 nan 8.290 nan 0.000 0.543 133 H N 0.123 119.206 119.070 0.021 0.000 2.423 133 H HA 0.032 4.587 4.556 -0.001 0.000 0.297 133 H C 2.456 177.790 175.328 0.009 0.000 1.075 133 H CA 1.283 57.341 56.048 0.017 0.000 1.342 133 H CB -0.015 29.758 29.762 0.019 0.000 1.395 133 H HN 0.261 nan 8.280 nan 0.000 0.530 134 L N 0.809 122.129 121.223 0.162 0.000 2.109 134 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 134 L C 2.409 179.274 176.870 -0.009 0.000 1.086 134 L CA 1.101 55.989 54.840 0.080 0.000 0.760 134 L CB -0.644 41.451 42.059 0.060 0.000 0.910 134 L HN 0.199 nan 8.230 nan 0.000 0.437 135 I N -0.234 120.332 120.570 -0.007 0.000 2.208 135 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 135 I C 1.950 178.042 176.117 -0.042 0.000 1.097 135 I CA 1.345 62.631 61.300 -0.024 0.000 1.363 135 I CB -0.506 37.489 38.000 -0.009 0.000 1.051 135 I HN 0.298 nan 8.210 nan 0.000 0.413 136 D N 0.287 120.645 120.400 -0.069 0.000 2.097 136 D HA -0.138 4.501 4.640 -0.002 0.000 0.195 136 D C 2.241 178.480 176.300 -0.102 0.000 0.989 136 D CA 1.643 55.581 54.000 -0.103 0.000 0.827 136 D CB -0.513 40.180 40.800 -0.178 0.000 0.966 136 D HN 0.271 nan 8.370 nan 0.000 0.456 137 T N 1.292 115.775 114.554 -0.118 0.000 2.674 137 T HA -0.115 4.234 4.350 -0.002 0.000 0.265 137 T C 1.862 176.552 174.700 -0.017 0.000 1.039 137 T CA 0.541 62.604 62.100 -0.061 0.000 1.150 137 T CB -0.265 68.599 68.868 -0.007 0.000 0.864 137 T HN -0.001 nan 8.240 nan 0.000 0.427 138 L N 1.173 122.378 121.223 -0.030 0.000 2.191 138 L HA 0.110 4.449 4.340 -0.002 0.000 0.212 138 L C 2.659 179.548 176.870 0.031 0.000 1.103 138 L CA 1.294 56.130 54.840 -0.007 0.000 0.769 138 L CB -1.365 40.646 42.059 -0.079 0.000 0.908 138 L HN 0.383 nan 8.230 nan 0.000 0.438 139 G N -1.532 107.269 108.800 0.001 0.000 2.430 139 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.216 139 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.216 139 G C 1.247 176.154 174.900 0.011 0.000 1.146 139 G CA 0.366 45.467 45.100 0.002 0.000 0.793 139 G HN 0.304 nan 8.290 nan 0.000 0.537 140 D N 0.640 121.044 120.400 0.006 0.000 2.117 140 D HA -0.032 4.607 4.640 -0.002 0.000 0.198 140 D C 2.643 178.966 176.300 0.040 0.000 0.982 140 D CA 0.223 54.232 54.000 0.015 0.000 0.828 140 D CB -0.201 40.600 40.800 0.003 0.000 0.967 140 D HN 0.209 nan 8.370 nan 0.000 0.464 141 L N 0.710 121.969 121.223 0.059 0.000 2.012 141 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 141 L C 2.485 179.414 176.870 0.098 0.000 1.073 141 L CA 1.415 56.313 54.840 0.097 0.000 0.748 141 L CB -0.570 41.578 42.059 0.149 0.000 0.891 141 L HN 0.014 nan 8.230 nan 0.000 0.431 142 A N -0.038 122.833 122.820 0.085 0.000 1.902 142 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 142 A C 2.525 180.136 177.584 0.045 0.000 1.181 142 A CA 2.098 54.166 52.037 0.051 0.000 0.623 142 A CB -0.620 18.390 19.000 0.017 0.000 0.818 142 A HN 0.560 nan 8.150 nan 0.000 0.443 143 S N -0.395 115.332 115.700 0.045 0.000 2.371 143 S HA -0.180 4.289 4.470 -0.002 0.000 0.224 143 S C 2.115 176.755 174.600 0.067 0.000 1.029 143 S CA 1.173 59.406 58.200 0.055 0.000 0.978 143 S CB -0.493 62.730 63.200 0.038 0.000 0.833 143 S HN 0.607 nan 8.310 nan 0.000 0.466 144 R N 1.094 121.629 120.500 0.057 0.000 2.083 144 R HA -0.106 4.233 4.340 -0.002 0.000 0.237 144 R C 0.687 177.027 176.300 0.066 0.000 1.137 144 R CA 2.064 58.196 56.100 0.054 0.000 0.951 144 R CB -0.280 30.051 30.300 0.051 0.000 0.851 144 R HN 0.422 nan 8.270 nan 0.000 0.434 145 D N -1.632 118.815 120.400 0.077 0.000 2.433 145 D HA 0.105 4.744 4.640 -0.002 0.000 0.211 145 D C 1.279 177.630 176.300 0.084 0.000 1.114 145 D CA 0.380 54.428 54.000 0.080 0.000 0.837 145 D CB 0.746 41.595 40.800 0.081 0.000 0.984 145 D HN 0.432 nan 8.370 nan 0.000 0.505 146 G N 0.335 109.187 108.800 0.087 0.000 2.485 146 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.221 146 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.221 146 G C 1.192 176.080 174.900 -0.020 0.000 1.115 146 G CA 0.903 46.021 45.100 0.031 0.000 0.751 146 G HN 0.345 nan 8.290 nan 0.000 0.567 147 H N -0.148 118.918 119.070 -0.006 0.000 2.551 147 H HA 0.251 4.806 4.556 -0.002 0.000 0.266 147 H C 0.905 176.230 175.328 -0.005 0.000 0.964 147 H CA 0.211 56.254 56.048 -0.008 0.000 1.180 147 H CB 0.285 30.044 29.762 -0.005 0.000 1.408 147 H HN 0.248 nan 8.280 nan 0.000 0.563 148 K N 1.697 122.157 120.400 0.099 0.000 2.326 148 K HA 0.122 4.441 4.320 -0.002 0.000 0.275 148 K C -2.534 174.083 176.600 0.030 0.000 1.018 148 K CA -1.749 54.575 56.287 0.061 0.000 0.962 148 K CB 0.412 32.947 32.500 0.058 0.000 0.953 148 K HN 0.020 nan 8.250 nan 0.000 0.475 149 P HA 0.142 nan 4.420 nan 0.000 0.275 149 P C -0.805 176.502 177.300 0.011 0.000 1.228 149 P CA -0.046 63.058 63.100 0.007 0.000 0.786 149 P CB 0.633 32.337 31.700 0.006 0.000 0.927 150 L N 1.300 122.522 121.223 -0.002 0.000 2.370 150 L HA 0.405 4.744 4.340 -0.002 0.000 0.266 150 L C 0.152 177.009 176.870 -0.021 0.000 1.002 150 L CA -0.721 54.126 54.840 0.011 0.000 0.818 150 L CB 2.189 44.259 42.059 0.019 0.000 1.325 150 L HN 0.190 nan 8.230 nan 0.000 0.418 151 T N 1.487 116.027 114.554 -0.024 0.000 2.752 151 T HA 0.233 4.582 4.350 -0.002 0.000 0.295 151 T C 0.519 175.091 174.700 -0.214 0.000 0.923 151 T CA -0.343 61.668 62.100 -0.149 0.000 1.112 151 T CB 0.870 69.620 68.868 -0.197 0.000 0.884 151 T HN 0.712 nan 8.240 nan 0.000 0.525 152 G N 2.289 110.960 108.800 -0.214 0.000 2.491 152 G HA2 0.361 4.320 3.960 -0.002 0.000 0.242 152 G HA3 0.361 4.320 3.960 -0.002 0.000 0.242 152 G C -1.139 173.565 174.900 -0.327 0.000 1.266 152 G CA -0.230 44.774 45.100 -0.159 0.000 0.844 152 G HN 0.681 nan 8.290 nan 0.000 0.571 153 Y N 0.351 120.657 120.300 0.010 0.000 2.332 153 Y HA 0.436 4.986 4.550 -0.001 0.000 0.326 153 Y C 0.590 176.499 175.900 0.014 0.000 0.978 153 Y CA -0.724 57.384 58.100 0.014 0.000 1.205 153 Y CB 2.240 40.714 38.460 0.023 0.000 1.131 153 Y HN 0.668 nan 8.280 nan 0.000 0.462 154 T N 0.720 115.348 114.554 0.123 0.000 2.792 154 T HA 0.487 4.836 4.350 -0.002 0.000 0.280 154 T C -0.139 174.614 174.700 0.088 0.000 0.990 154 T CA -1.090 61.060 62.100 0.084 0.000 0.960 154 T CB 1.073 69.963 68.868 0.037 0.000 0.939 154 T HN 0.727 nan 8.240 nan 0.000 0.439 155 R N 3.289 123.835 120.500 0.077 0.000 3.264 155 R HA -0.161 4.178 4.340 -0.002 0.000 0.251 155 R C 0.060 176.402 176.300 0.070 0.000 0.971 155 R CA 0.325 56.461 56.100 0.061 0.000 0.658 155 R CB -1.698 28.628 30.300 0.043 0.000 1.095 155 R HN 0.818 nan 8.270 nan 0.000 0.443 156 M N -2.505 117.147 119.600 0.088 0.000 2.818 156 M HA -0.204 4.275 4.480 -0.002 0.000 0.204 156 M C -0.522 175.853 176.300 0.124 0.000 0.552 156 M CA 1.527 56.871 55.300 0.073 0.000 0.687 156 M CB -1.544 31.075 32.600 0.033 0.000 2.512 156 M HN 0.497 nan 8.290 nan 0.000 0.563 157 Q N -0.846 119.076 119.800 0.204 0.000 2.309 157 Q HA 0.758 5.097 4.340 -0.002 0.000 0.273 157 Q C -0.297 175.832 176.000 0.215 0.000 1.040 157 Q CA -0.078 55.844 55.803 0.198 0.000 0.834 157 Q CB 2.244 31.038 28.738 0.092 0.000 1.345 157 Q HN 0.395 nan 8.270 nan 0.000 0.414 158 A N 1.301 124.192 122.820 0.118 0.000 2.540 158 A HA 0.518 4.837 4.320 -0.002 0.000 0.239 158 A C -0.103 177.368 177.584 -0.188 0.000 1.061 158 A CA 0.954 52.825 52.037 -0.277 0.000 0.758 158 A CB 0.060 18.940 19.000 -0.200 0.000 0.991 158 A HN 0.748 nan 8.150 nan 0.000 0.502 159 A N 2.107 124.766 122.820 -0.268 0.000 2.548 159 A HA 0.789 5.108 4.320 -0.002 0.000 0.262 159 A C 0.324 177.821 177.584 -0.146 0.000 1.271 159 A CA -0.313 51.636 52.037 -0.146 0.000 0.839 159 A CB -0.096 18.844 19.000 -0.101 0.000 1.381 159 A HN 1.477 nan 8.150 nan 0.000 0.468 160 I N -0.963 119.549 120.570 -0.097 0.000 3.060 160 I HA 0.523 4.692 4.170 -0.002 0.000 0.285 160 I C 0.798 176.860 176.117 -0.092 0.000 1.190 160 I CA -0.219 61.033 61.300 -0.081 0.000 1.363 160 I CB 0.018 37.984 38.000 -0.056 0.000 1.396 160 I HN 0.595 nan 8.210 nan 0.000 0.607 161 G N 3.787 112.543 108.800 -0.073 0.000 2.398 161 G HA2 0.454 4.413 3.960 -0.002 0.000 0.246 161 G HA3 0.454 4.413 3.960 -0.002 0.000 0.246 161 G C -0.253 174.611 174.900 -0.059 0.000 1.289 161 G CA -0.556 44.504 45.100 -0.066 0.000 0.869 161 G HN 0.856 nan 8.290 nan 0.000 0.543 162 I N -0.852 119.683 120.570 -0.059 0.000 3.595 162 I HA 0.885 5.054 4.170 -0.002 0.000 0.289 162 I C 0.283 176.366 176.117 -0.055 0.000 1.145 162 I CA -1.147 60.117 61.300 -0.059 0.000 1.071 162 I CB 1.970 39.932 38.000 -0.065 0.000 1.364 162 I HN 0.551 nan 8.210 nan 0.000 0.486 163 T N -1.826 112.685 114.554 -0.071 0.000 2.926 163 T HA 0.457 4.806 4.350 -0.002 0.000 0.289 163 T C 0.776 175.427 174.700 -0.081 0.000 1.054 163 T CA -0.644 61.415 62.100 -0.069 0.000 1.015 163 T CB 1.714 70.524 68.868 -0.097 0.000 1.167 163 T HN 0.379 nan 8.240 nan 0.000 0.526 164 V N 1.238 121.116 119.914 -0.059 0.000 2.332 164 V HA -0.116 4.003 4.120 -0.002 0.000 0.248 164 V C 3.122 179.131 176.094 -0.142 0.000 1.055 164 V CA 2.463 64.722 62.300 -0.068 0.000 1.038 164 V CB -1.524 30.299 31.823 0.001 0.000 0.651 164 V HN 1.065 nan 8.190 nan 0.000 0.450 165 A N -0.306 122.436 122.820 -0.130 0.000 2.067 165 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 165 A C 1.929 179.404 177.584 -0.182 0.000 1.158 165 A CA 1.755 53.702 52.037 -0.150 0.000 0.661 165 A CB -0.452 18.461 19.000 -0.145 0.000 0.801 165 A HN 0.584 nan 8.150 nan 0.000 0.452 166 D N -0.465 119.829 120.400 -0.176 0.000 2.123 166 D HA -0.119 4.520 4.640 -0.002 0.000 0.200 166 D C 2.094 178.250 176.300 -0.239 0.000 0.976 166 D CA 1.502 55.400 54.000 -0.171 0.000 0.831 166 D CB -0.285 40.438 40.800 -0.130 0.000 0.974 166 D HN 0.488 nan 8.370 nan 0.000 0.469 167 R N 1.329 121.649 120.500 -0.300 0.000 2.075 167 R HA 0.003 4.342 4.340 -0.002 0.000 0.232 167 R C 2.010 177.759 176.300 -0.919 0.000 1.126 167 R CA 1.648 57.467 56.100 -0.468 0.000 0.963 167 R CB -0.516 29.557 30.300 -0.378 0.000 0.858 167 R HN 0.057 nan 8.270 nan 0.000 0.435 168 A N 0.318 122.622 122.820 -0.860 0.000 2.015 168 A HA 0.037 4.356 4.320 -0.002 0.000 0.219 168 A C 2.321 179.638 177.584 -0.444 0.000 1.163 168 A CA 1.401 52.911 52.037 -0.877 0.000 0.646 168 A CB -0.810 17.978 19.000 -0.353 0.000 0.806 168 A HN 0.524 nan 8.150 nan 0.000 0.448 169 A N -0.301 122.324 122.820 -0.325 0.000 1.933 169 A HA 0.117 4.437 4.320 -0.002 0.000 0.218 169 A C 2.345 179.837 177.584 -0.155 0.000 1.175 169 A CA 1.733 53.661 52.037 -0.182 0.000 0.628 169 A CB -1.292 17.619 19.000 -0.147 0.000 0.814 169 A HN 0.746 nan 8.150 nan 0.000 0.444 170 G N -1.772 106.889 108.800 -0.231 0.000 2.470 170 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.220 170 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.220 170 G C 1.226 176.165 174.900 0.065 0.000 1.121 170 G CA 0.900 45.933 45.100 -0.111 0.000 0.766 170 G HN 0.631 nan 8.290 nan 0.000 0.553 171 W N -0.154 121.139 121.300 -0.010 0.000 2.630 171 W HA 0.379 5.038 4.660 -0.001 0.000 0.271 171 W C 2.200 178.651 176.519 -0.113 0.000 1.244 171 W CA -0.367 56.946 57.345 -0.055 0.000 1.353 171 W CB -0.636 28.744 29.460 -0.133 0.000 1.080 171 W HN 0.171 nan 8.180 nan 0.000 0.594 172 I N 0.210 120.835 120.570 0.093 0.000 2.385 172 I HA -0.065 4.104 4.170 -0.002 0.000 0.244 172 I C 2.606 178.704 176.117 -0.033 0.000 1.089 172 I CA 1.084 62.391 61.300 0.012 0.000 1.410 172 I CB -0.967 37.030 38.000 -0.005 0.000 1.117 172 I HN -0.227 nan 8.210 nan 0.000 0.429 173 A N 1.842 124.635 122.820 -0.045 0.000 1.892 173 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 173 A C -0.077 177.438 177.584 -0.114 0.000 1.188 173 A CA 2.083 54.081 52.037 -0.066 0.000 0.631 173 A CB -2.058 16.907 19.000 -0.057 0.000 0.822 173 A HN 0.282 nan 8.150 nan 0.000 0.447 174 P HA -0.076 nan 4.420 nan 0.000 0.219 174 P C 1.452 178.346 177.300 -0.676 0.000 1.150 174 P CA 0.677 63.587 63.100 -0.317 0.000 0.814 174 P CB -0.140 31.456 31.700 -0.173 0.000 0.787 175 L N -0.307 120.710 121.223 -0.343 0.000 2.083 175 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 175 L C 2.292 179.096 176.870 -0.111 0.000 1.083 175 L CA 1.538 56.270 54.840 -0.182 0.000 0.752 175 L CB -0.798 41.249 42.059 -0.020 0.000 0.899 175 L HN 0.055 nan 8.230 nan 0.000 0.433 176 E N -0.229 119.909 120.200 -0.103 0.000 2.204 176 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 176 E C 2.287 178.858 176.600 -0.048 0.000 0.989 176 E CA 0.670 57.040 56.400 -0.051 0.000 0.824 176 E CB 0.086 29.761 29.700 -0.041 0.000 0.756 176 E HN 0.477 nan 8.360 nan 0.000 0.477 177 R N -0.047 120.382 120.500 -0.118 0.000 2.075 177 R HA -0.055 4.284 4.340 -0.002 0.000 0.226 177 R C 2.155 178.480 176.300 0.042 0.000 1.114 177 R CA 0.885 56.949 56.100 -0.061 0.000 0.972 177 R CB -0.265 29.984 30.300 -0.086 0.000 0.869 177 R HN 0.259 nan 8.270 nan 0.000 0.437 178 H N 1.139 120.226 119.070 0.029 0.000 2.387 178 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 178 H C 2.132 177.484 175.328 0.040 0.000 1.090 178 H CA 0.861 56.925 56.048 0.028 0.000 1.332 178 H CB -0.406 29.368 29.762 0.021 0.000 1.386 178 H HN 0.130 nan 8.280 nan 0.000 0.516 179 L N -0.102 121.212 121.223 0.150 0.000 2.012 179 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 179 L C 2.317 179.251 176.870 0.106 0.000 1.073 179 L CA 1.215 56.121 54.840 0.111 0.000 0.748 179 L CB -0.269 41.834 42.059 0.074 0.000 0.891 179 L HN 0.205 nan 8.230 nan 0.000 0.431 180 L N -0.523 120.753 121.223 0.090 0.000 2.072 180 L HA -0.152 4.187 4.340 -0.002 0.000 0.205 180 L C 2.732 179.664 176.870 0.103 0.000 1.079 180 L CA 1.286 56.175 54.840 0.082 0.000 0.752 180 L CB -0.310 41.784 42.059 0.058 0.000 0.906 180 L HN 0.101 nan 8.230 nan 0.000 0.436 181 R N -0.840 119.730 120.500 0.117 0.000 2.096 181 R HA -0.204 4.135 4.340 -0.002 0.000 0.240 181 R C 2.273 178.669 176.300 0.160 0.000 1.139 181 R CA 1.650 57.828 56.100 0.129 0.000 0.952 181 R CB -0.591 29.787 30.300 0.129 0.000 0.854 181 R HN 0.350 nan 8.270 nan 0.000 0.436 182 L N 0.785 122.103 121.223 0.158 0.000 2.046 182 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 182 L C 2.026 179.040 176.870 0.240 0.000 1.077 182 L CA 1.588 56.551 54.840 0.205 0.000 0.747 182 L CB -0.186 41.980 42.059 0.177 0.000 0.896 182 L HN 0.284 nan 8.230 nan 0.000 0.432 183 E N -1.029 119.276 120.200 0.174 0.000 2.106 183 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 183 E C 1.914 178.591 176.600 0.128 0.000 0.984 183 E CA 1.771 58.259 56.400 0.148 0.000 0.806 183 E CB 0.025 29.789 29.700 0.107 0.000 0.750 183 E HN 0.498 nan 8.360 nan 0.000 0.458 184 T N 0.732 115.359 114.554 0.120 0.000 2.746 184 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 184 T C 1.531 176.277 174.700 0.077 0.000 1.039 184 T CA 0.934 63.085 62.100 0.085 0.000 1.142 184 T CB -0.373 68.544 68.868 0.082 0.000 0.866 184 T HN 0.162 nan 8.240 nan 0.000 0.444 185 F N 2.114 122.062 119.950 -0.004 0.000 2.186 185 F HA 0.075 4.601 4.527 -0.001 0.000 0.299 185 F C 2.419 178.121 175.800 -0.162 0.000 1.090 185 F CA 0.900 58.851 58.000 -0.082 0.000 1.307 185 F CB -0.347 38.631 39.000 -0.036 0.000 1.019 185 F HN 0.143 nan 8.300 nan 0.000 0.489 186 A N -0.331 122.585 122.820 0.160 0.000 2.216 186 A HA -0.133 4.186 4.320 -0.002 0.000 0.214 186 A C 2.003 179.639 177.584 0.087 0.000 1.160 186 A CA 1.123 53.292 52.037 0.219 0.000 0.725 186 A CB -0.628 18.606 19.000 0.390 0.000 0.784 186 A HN 0.599 nan 8.150 nan 0.000 0.472 187 Q N 0.017 119.807 119.800 -0.016 0.000 1.990 187 Q HA -0.164 4.175 4.340 -0.002 0.000 0.200 187 Q C 0.309 176.262 176.000 -0.078 0.000 0.980 187 Q CA 1.519 57.305 55.803 -0.029 0.000 0.832 187 Q CB -0.157 28.559 28.738 -0.038 0.000 0.897 187 Q HN 0.929 nan 8.270 nan 0.000 0.427 188 N N -2.123 116.460 118.700 -0.196 0.000 2.547 188 N HA 0.177 4.916 4.740 -0.002 0.000 0.285 188 N C 0.204 175.449 175.510 -0.442 0.000 1.600 188 N CA 0.202 53.117 53.050 -0.225 0.000 0.872 188 N CB 0.550 38.946 38.487 -0.152 0.000 1.412 188 N HN 0.099 nan 8.380 nan 0.000 0.489 189 G N -0.627 107.716 108.800 -0.761 0.000 2.719 189 G HA2 0.137 4.096 3.960 -0.002 0.000 0.211 189 G HA3 0.137 4.096 3.960 -0.002 0.000 0.211 189 G C -0.403 173.881 174.900 -1.027 0.000 1.140 189 G CA -0.106 44.181 45.100 -1.354 0.000 0.790 189 G HN 0.218 nan 8.290 nan 0.000 0.529 190 F N 1.953 121.706 119.950 -0.328 0.000 2.368 190 F HA 0.687 5.213 4.527 -0.002 0.000 0.362 190 F C 0.625 176.361 175.800 -0.106 0.000 1.137 190 F CA -1.454 56.442 58.000 -0.175 0.000 1.161 190 F CB 1.056 40.000 39.000 -0.093 0.000 1.265 190 F HN 0.071 nan 8.300 nan 0.000 0.530 191 A N 3.490 126.325 122.820 0.024 0.000 2.306 191 A HA 0.682 5.001 4.320 -0.002 0.000 0.330 191 A C -0.739 177.079 177.584 0.390 0.000 1.146 191 A CA -0.785 51.322 52.037 0.116 0.000 0.827 191 A CB 0.895 19.844 19.000 -0.084 0.000 1.178 191 A HN 0.721 nan 8.150 nan 0.000 0.490 192 L N 0.648 122.084 121.223 0.354 0.000 2.453 192 L HA 0.350 4.689 4.340 -0.002 0.000 0.272 192 L C 0.261 177.417 176.870 0.476 0.000 1.182 192 L CA 0.481 55.541 54.840 0.367 0.000 0.858 192 L CB 0.630 42.844 42.059 0.258 0.000 1.120 192 L HN 0.737 nan 8.230 nan 0.000 0.474 193 Q N 4.256 124.233 119.800 0.294 0.000 2.398 193 Q HA 0.418 4.757 4.340 -0.002 0.000 0.251 193 Q C -1.819 174.281 176.000 0.167 0.000 0.999 193 Q CA 0.039 55.803 55.803 -0.065 0.000 0.874 193 Q CB 0.550 29.030 28.738 -0.429 0.000 1.215 193 Q HN 0.535 nan 8.270 nan 0.000 0.470 194 F N 3.320 123.231 119.950 -0.065 0.000 2.941 194 F HA 0.624 5.149 4.527 -0.002 0.000 0.359 194 F C 0.091 175.839 175.800 -0.086 0.000 1.231 194 F CA -0.555 57.458 58.000 0.022 0.000 1.089 194 F CB 1.360 40.425 39.000 0.108 0.000 1.407 194 F HN 0.557 nan 8.300 nan 0.000 0.538 195 G N 1.934 110.509 108.800 -0.375 0.000 2.801 195 G HA2 0.459 4.419 3.960 -0.002 0.000 0.191 195 G HA3 0.459 4.419 3.960 -0.002 0.000 0.191 195 G C 0.557 175.279 174.900 -0.297 0.000 1.223 195 G CA 0.409 45.239 45.100 -0.450 0.000 0.904 195 G HN 1.496 nan 8.290 nan 0.000 0.789 196 G N -0.249 108.426 108.800 -0.209 0.000 2.782 196 G HA2 0.242 4.201 3.960 -0.002 0.000 0.228 196 G HA3 0.242 4.201 3.960 -0.002 0.000 0.228 196 G C 1.193 176.053 174.900 -0.066 0.000 1.372 196 G CA 0.469 45.461 45.100 -0.179 0.000 0.862 196 G HN 1.292 nan 8.290 nan 0.000 0.547 197 A N -0.774 121.990 122.820 -0.092 0.000 1.892 197 A HA 0.292 4.611 4.320 -0.002 0.000 0.218 197 A C 2.439 179.983 177.584 -0.066 0.000 1.188 197 A CA 3.766 55.759 52.037 -0.074 0.000 0.631 197 A CB -0.531 18.435 19.000 -0.057 0.000 0.822 197 A HN 2.569 nan 8.150 nan 0.000 0.447 198 A N -2.883 119.908 122.820 -0.049 0.000 2.631 198 A HA 0.499 4.818 4.320 -0.002 0.000 0.294 198 A C 1.310 178.885 177.584 -0.015 0.000 1.156 198 A CA 0.798 52.816 52.037 -0.031 0.000 0.963 198 A CB -0.561 18.416 19.000 -0.039 0.000 1.202 198 A HN 2.023 nan 8.150 nan 0.000 0.523 199 G N -0.478 108.321 108.800 -0.002 0.000 2.157 199 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.248 199 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.248 199 G C 0.801 175.607 174.900 -0.158 0.000 0.979 199 G CA 1.235 46.279 45.100 -0.094 0.000 0.650 199 G HN 1.446 nan 8.290 nan 0.000 0.529 200 T N -1.804 112.668 114.554 -0.137 0.000 3.040 200 T HA 0.527 4.876 4.350 -0.002 0.000 0.266 200 T C 1.080 175.680 174.700 -0.166 0.000 1.005 200 T CA 0.517 62.537 62.100 -0.133 0.000 0.906 200 T CB 0.142 68.954 68.868 -0.092 0.000 1.082 200 T HN 1.226 nan 8.240 nan 0.000 0.531 201 L N 2.456 123.541 121.223 -0.229 0.000 3.746 201 L HA -0.171 4.168 4.340 -0.002 0.000 0.542 201 L C 1.787 178.539 176.870 -0.198 0.000 1.268 201 L CA 0.553 55.219 54.840 -0.289 0.000 0.818 201 L CB -1.101 40.746 42.059 -0.353 0.000 1.472 201 L HN 0.531 nan 8.230 nan 0.000 0.843 202 E N 0.300 120.401 120.200 -0.166 0.000 2.274 202 E HA -0.154 4.196 4.350 -0.002 0.000 0.194 202 E C 1.254 177.794 176.600 -0.101 0.000 0.996 202 E CA 0.965 57.300 56.400 -0.109 0.000 0.840 202 E CB 0.116 29.767 29.700 -0.083 0.000 0.772 202 E HN 0.549 nan 8.360 nan 0.000 0.491 203 K N 0.516 120.809 120.400 -0.179 0.000 2.418 203 K HA 0.185 4.504 4.320 -0.002 0.000 0.195 203 K C 2.116 178.647 176.600 -0.115 0.000 1.035 203 K CA 0.240 56.407 56.287 -0.199 0.000 1.003 203 K CB 0.323 32.471 32.500 -0.587 0.000 0.793 203 K HN 0.273 nan 8.250 nan 0.000 0.494 204 L N -0.801 120.352 121.223 -0.116 0.000 2.357 204 L HA 0.102 4.441 4.340 -0.002 0.000 0.211 204 L C 1.477 178.351 176.870 0.008 0.000 1.075 204 L CA 0.566 55.394 54.840 -0.021 0.000 0.830 204 L CB -0.521 41.513 42.059 -0.042 0.000 0.996 204 L HN 0.285 nan 8.230 nan 0.000 0.467 205 G N 1.336 110.123 108.800 -0.022 0.000 2.565 205 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.295 205 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.295 205 G C 0.364 175.257 174.900 -0.012 0.000 1.165 205 G CA 0.569 45.663 45.100 -0.011 0.000 0.977 205 G HN 0.287 nan 8.290 nan 0.000 0.546 206 D N 1.147 121.547 120.400 -0.000 0.000 2.312 206 D HA 0.024 4.663 4.640 -0.002 0.000 0.211 206 D C 1.952 178.254 176.300 0.003 0.000 0.964 206 D CA 0.857 54.856 54.000 -0.001 0.000 0.877 206 D CB -0.328 40.473 40.800 0.001 0.000 0.924 206 D HN 0.516 nan 8.370 nan 0.000 0.515 207 N N -0.132 118.574 118.700 0.011 0.000 2.383 207 N HA 0.111 4.850 4.740 -0.002 0.000 0.192 207 N C 1.456 176.983 175.510 0.028 0.000 1.141 207 N CA -0.052 53.009 53.050 0.019 0.000 0.851 207 N CB 0.423 38.928 38.487 0.030 0.000 0.976 207 N HN 0.041 nan 8.380 nan 0.000 0.465 208 A N 0.570 123.396 122.820 0.010 0.000 1.873 208 A HA -0.018 4.301 4.320 -0.002 0.000 0.215 208 A C 2.274 179.882 177.584 0.040 0.000 1.186 208 A CA 1.697 53.738 52.037 0.006 0.000 0.616 208 A CB -1.027 17.938 19.000 -0.059 0.000 0.823 208 A HN 0.365 nan 8.150 nan 0.000 0.442 209 G N -0.529 108.283 108.800 0.020 0.000 2.418 209 G HA2 0.022 3.981 3.960 -0.002 0.000 0.217 209 G HA3 0.022 3.981 3.960 -0.002 0.000 0.217 209 G C 1.742 176.664 174.900 0.036 0.000 1.158 209 G CA 1.450 46.566 45.100 0.026 0.000 0.771 209 G HN 0.783 nan 8.290 nan 0.000 0.545 210 A N -0.037 122.798 122.820 0.026 0.000 1.898 210 A HA 0.128 4.447 4.320 -0.002 0.000 0.216 210 A C 2.583 180.177 177.584 0.017 0.000 1.181 210 A CA 1.756 53.802 52.037 0.014 0.000 0.620 210 A CB -0.533 18.467 19.000 0.002 0.000 0.819 210 A HN 0.247 nan 8.150 nan 0.000 0.442 211 V N -0.306 119.634 119.914 0.045 0.000 2.379 211 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 211 V C 2.608 178.727 176.094 0.042 0.000 1.044 211 V CA 2.071 64.393 62.300 0.037 0.000 1.036 211 V CB -0.712 31.168 31.823 0.095 0.000 0.664 211 V HN 0.634 nan 8.190 nan 0.000 0.453 212 R N 0.125 120.727 120.500 0.171 0.000 2.081 212 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 212 R C 2.290 178.638 176.300 0.080 0.000 1.131 212 R CA 1.603 57.827 56.100 0.207 0.000 0.960 212 R CB -0.398 30.069 30.300 0.278 0.000 0.856 212 R HN 0.497 nan 8.270 nan 0.000 0.436 213 A N 0.689 123.540 122.820 0.051 0.000 1.877 213 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 213 A C 1.965 179.548 177.584 -0.002 0.000 1.186 213 A CA 1.794 53.845 52.037 0.024 0.000 0.620 213 A CB -0.673 18.337 19.000 0.016 0.000 0.822 213 A HN 0.488 nan 8.150 nan 0.000 0.443 214 D N -0.737 119.650 120.400 -0.022 0.000 2.224 214 D HA -0.103 4.536 4.640 -0.002 0.000 0.205 214 D C 1.822 178.076 176.300 -0.076 0.000 0.965 214 D CA 1.140 55.112 54.000 -0.047 0.000 0.852 214 D CB 0.058 40.823 40.800 -0.059 0.000 0.947 214 D HN 0.292 nan 8.370 nan 0.000 0.494 215 L N 1.196 122.354 121.223 -0.108 0.000 2.044 215 L HA 0.021 4.360 4.340 -0.002 0.000 0.205 215 L C 2.390 179.211 176.870 -0.082 0.000 1.075 215 L CA 1.884 56.621 54.840 -0.172 0.000 0.747 215 L CB -1.008 40.849 42.059 -0.336 0.000 0.903 215 L HN -0.033 nan 8.230 nan 0.000 0.435 216 A N -0.391 122.416 122.820 -0.021 0.000 1.892 216 A HA -0.315 4.004 4.320 -0.002 0.000 0.218 216 A C 2.483 180.075 177.584 0.014 0.000 1.188 216 A CA 2.281 54.335 52.037 0.028 0.000 0.631 216 A CB -0.707 18.325 19.000 0.054 0.000 0.822 216 A HN 0.500 nan 8.150 nan 0.000 0.447 217 K N -0.699 119.700 120.400 -0.003 0.000 2.057 217 K HA -0.123 4.197 4.320 -0.002 0.000 0.207 217 K C 2.295 178.886 176.600 -0.014 0.000 1.049 217 K CA 1.341 57.625 56.287 -0.006 0.000 0.931 217 K CB -0.169 32.324 32.500 -0.011 0.000 0.714 217 K HN 0.424 nan 8.250 nan 0.000 0.440 218 R N 0.117 120.598 120.500 -0.032 0.000 2.152 218 R HA -0.055 4.284 4.340 -0.002 0.000 0.232 218 R C 2.008 178.293 176.300 -0.026 0.000 1.117 218 R CA 1.032 57.109 56.100 -0.039 0.000 0.981 218 R CB -0.043 30.217 30.300 -0.068 0.000 0.870 218 R HN 0.254 nan 8.270 nan 0.000 0.451 219 L N -1.178 120.037 121.223 -0.014 0.000 2.554 219 L HA 0.225 4.564 4.340 -0.002 0.000 0.225 219 L C 0.932 177.812 176.870 0.017 0.000 1.104 219 L CA 0.257 55.103 54.840 0.009 0.000 0.866 219 L CB 0.436 42.518 42.059 0.038 0.000 1.047 219 L HN 0.372 nan 8.230 nan 0.000 0.468 220 G N 1.232 110.042 108.800 0.016 0.000 2.212 220 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.255 220 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.255 220 G C -0.237 174.687 174.900 0.040 0.000 1.062 220 G CA 0.013 45.125 45.100 0.020 0.000 0.815 220 G HN 0.203 nan 8.290 nan 0.000 0.497 221 L N -0.697 120.559 121.223 0.056 0.000 2.279 221 L HA 0.877 5.217 4.340 -0.002 0.000 0.262 221 L C 0.843 177.757 176.870 0.073 0.000 1.019 221 L CA -0.933 53.961 54.840 0.088 0.000 0.823 221 L CB 1.912 44.047 42.059 0.128 0.000 1.358 221 L HN 0.315 nan 8.230 nan 0.000 0.432 222 A N 0.286 123.148 122.820 0.069 0.000 2.354 222 A HA 0.277 4.596 4.320 -0.002 0.000 0.269 222 A C -0.720 176.901 177.584 0.060 0.000 1.109 222 A CA -0.195 51.860 52.037 0.031 0.000 0.800 222 A CB 0.305 19.287 19.000 -0.031 0.000 1.045 222 A HN 0.664 nan 8.150 nan 0.000 0.489 223 D N 0.784 121.212 120.400 0.046 0.000 2.339 223 D HA 0.487 5.126 4.640 -0.002 0.000 0.241 223 D C -0.017 176.318 176.300 0.057 0.000 1.183 223 D CA 0.389 54.428 54.000 0.065 0.000 0.859 223 D CB 0.124 40.951 40.800 0.045 0.000 1.067 223 D HN 0.493 nan 8.370 nan 0.000 0.484 224 R N 2.961 123.521 120.500 0.100 0.000 2.707 224 R HA 0.479 4.818 4.340 -0.002 0.000 0.272 224 R C -2.578 173.802 176.300 0.134 0.000 1.011 224 R CA -1.737 54.417 56.100 0.090 0.000 0.893 224 R CB 1.536 31.873 30.300 0.061 0.000 1.233 224 R HN 0.261 nan 8.270 nan 0.000 0.464 225 P HA -0.023 nan 4.420 nan 0.000 0.268 225 P C -1.214 176.141 177.300 0.092 0.000 1.208 225 P CA -0.214 62.917 63.100 0.051 0.000 0.777 225 P CB 0.491 32.198 31.700 0.011 0.000 0.875 226 Q N 2.018 121.769 119.800 -0.082 0.000 2.333 226 Q HA -0.020 4.319 4.340 -0.002 0.000 0.299 226 Q C -0.520 175.372 176.000 -0.180 0.000 1.067 226 Q CA 0.615 56.232 55.803 -0.309 0.000 0.943 226 Q CB -0.077 28.262 28.738 -0.664 0.000 1.233 226 Q HN 0.585 nan 8.270 nan 0.000 0.401 227 W N 2.511 123.685 121.300 -0.209 0.000 1.340 227 W HA 0.324 4.983 4.660 -0.002 0.000 0.301 227 W C -0.675 175.814 176.519 -0.050 0.000 0.834 227 W CA -0.791 56.492 57.345 -0.102 0.000 2.473 227 W CB -1.211 28.226 29.460 -0.038 0.000 1.837 227 W HN 0.908 nan 8.180 nan 0.000 0.528 228 H N 2.172 121.101 119.070 -0.234 0.000 2.390 228 H HA -0.210 4.346 4.556 -0.001 0.000 0.298 228 H C 1.566 176.771 175.328 -0.204 0.000 1.106 228 H CA 2.351 58.199 56.048 -0.334 0.000 1.297 228 H CB 0.202 29.764 29.762 -0.333 0.000 1.375 228 H HN 0.199 nan 8.280 nan 0.000 0.509 229 N N -0.166 118.563 118.700 0.047 0.000 2.171 229 N HA -0.022 4.718 4.740 -0.002 0.000 0.212 229 N C -0.542 175.019 175.510 0.084 0.000 1.184 229 N CA -0.026 53.046 53.050 0.037 0.000 0.888 229 N CB 0.320 38.814 38.487 0.012 0.000 1.038 229 N HN 0.245 nan 8.380 nan 0.000 0.517 230 Q N 0.787 120.677 119.800 0.150 0.000 2.509 230 Q HA 0.359 4.698 4.340 -0.002 0.000 0.230 230 Q C -0.135 175.984 176.000 0.198 0.000 1.089 230 Q CA -0.463 55.431 55.803 0.152 0.000 0.901 230 Q CB 1.028 29.858 28.738 0.152 0.000 1.208 230 Q HN 0.130 nan 8.270 nan 0.000 0.529 231 R N 1.496 122.078 120.500 0.137 0.000 2.468 231 R HA -0.001 4.338 4.340 -0.002 0.000 0.280 231 R C 0.609 176.941 176.300 0.053 0.000 0.963 231 R CA 0.118 56.307 56.100 0.149 0.000 1.083 231 R CB 0.198 30.595 30.300 0.161 0.000 1.200 231 R HN 0.674 nan 8.270 nan 0.000 0.541 232 D N 0.307 120.715 120.400 0.013 0.000 2.182 232 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 232 D C 1.562 177.858 176.300 -0.007 0.000 0.986 232 D CA 1.402 55.389 54.000 -0.022 0.000 0.847 232 D CB -0.346 40.444 40.800 -0.016 0.000 0.942 232 D HN 0.228 nan 8.370 nan 0.000 0.467 233 G N 0.920 109.701 108.800 -0.033 0.000 2.422 233 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.218 233 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.218 233 G C 1.878 176.854 174.900 0.128 0.000 1.140 233 G CA 0.251 45.358 45.100 0.011 0.000 0.775 233 G HN 0.284 nan 8.290 nan 0.000 0.545 234 I N 1.078 121.696 120.570 0.079 0.000 2.286 234 I HA -0.084 4.085 4.170 -0.002 0.000 0.245 234 I C 3.199 179.392 176.117 0.128 0.000 1.104 234 I CA 0.966 62.363 61.300 0.163 0.000 1.397 234 I CB -0.241 37.882 38.000 0.205 0.000 1.072 234 I HN 0.246 nan 8.210 nan 0.000 0.417 235 A N 0.284 123.114 122.820 0.016 0.000 2.015 235 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 235 A C 2.280 179.842 177.584 -0.037 0.000 1.163 235 A CA 1.560 53.535 52.037 -0.104 0.000 0.646 235 A CB -0.493 18.258 19.000 -0.415 0.000 0.806 235 A HN 0.511 nan 8.150 nan 0.000 0.448 236 E N -1.262 118.948 120.200 0.017 0.000 2.046 236 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 236 E C 1.743 178.276 176.600 -0.111 0.000 0.982 236 E CA 1.008 57.426 56.400 0.031 0.000 0.800 236 E CB -0.284 29.512 29.700 0.160 0.000 0.756 236 E HN 0.502 nan 8.360 nan 0.000 0.449 237 F N 1.459 121.167 119.950 -0.404 0.000 2.126 237 F HA -0.141 4.384 4.527 -0.002 0.000 0.299 237 F C 2.049 177.676 175.800 -0.288 0.000 1.096 237 F CA 1.662 59.271 58.000 -0.653 0.000 1.255 237 F CB -0.565 38.134 39.000 -0.502 0.000 0.997 237 F HN 0.113 nan 8.300 nan 0.000 0.479 238 A N -0.292 122.419 122.820 -0.182 0.000 1.968 238 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 238 A C 1.998 179.479 177.584 -0.171 0.000 1.169 238 A CA 1.542 53.466 52.037 -0.190 0.000 0.638 238 A CB -1.101 17.888 19.000 -0.019 0.000 0.812 238 A HN 0.531 nan 8.150 nan 0.000 0.446 239 N N -0.137 118.503 118.700 -0.100 0.000 2.166 239 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 239 N C 1.550 176.959 175.510 -0.168 0.000 1.019 239 N CA 1.469 54.474 53.050 -0.074 0.000 0.856 239 N CB -0.323 38.168 38.487 0.007 0.000 0.993 239 N HN 0.467 nan 8.380 nan 0.000 0.426 240 L N -0.530 120.539 121.223 -0.256 0.000 2.109 240 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 240 L C 1.718 178.382 176.870 -0.343 0.000 1.086 240 L CA 0.487 55.150 54.840 -0.296 0.000 0.760 240 L CB -0.224 41.639 42.059 -0.328 0.000 0.910 240 L HN 0.244 nan 8.230 nan 0.000 0.437 241 L N -0.747 120.227 121.223 -0.416 0.000 2.042 241 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 241 L C 2.788 179.536 176.870 -0.203 0.000 1.076 241 L CA 2.003 56.639 54.840 -0.340 0.000 0.749 241 L CB -1.137 40.690 42.059 -0.388 0.000 0.893 241 L HN 0.235 nan 8.230 nan 0.000 0.432 242 S N -1.495 114.099 115.700 -0.176 0.000 2.414 242 S HA -0.079 4.390 4.470 -0.002 0.000 0.227 242 S C 1.990 176.510 174.600 -0.133 0.000 1.022 242 S CA 0.372 58.505 58.200 -0.112 0.000 0.958 242 S CB -0.114 63.033 63.200 -0.088 0.000 0.797 242 S HN 0.209 nan 8.310 nan 0.000 0.493 243 L N 1.583 122.673 121.223 -0.221 0.000 2.042 243 L HA -0.033 4.306 4.340 -0.002 0.000 0.210 243 L C 2.483 179.073 176.870 -0.467 0.000 1.076 243 L CA 1.401 56.035 54.840 -0.343 0.000 0.749 243 L CB -1.044 40.719 42.059 -0.493 0.000 0.893 243 L HN 0.195 nan 8.230 nan 0.000 0.432 244 V N -0.679 118.981 119.914 -0.423 0.000 2.261 244 V HA -0.302 3.817 4.120 -0.002 0.000 0.246 244 V C 2.557 178.646 176.094 -0.008 0.000 1.047 244 V CA 2.180 64.373 62.300 -0.178 0.000 1.015 244 V CB -1.194 30.569 31.823 -0.099 0.000 0.642 244 V HN 0.686 nan 8.190 nan 0.000 0.446 245 T N -1.529 113.017 114.554 -0.014 0.000 2.915 245 T HA -0.056 4.293 4.350 -0.002 0.000 0.269 245 T C 1.928 176.667 174.700 0.066 0.000 1.071 245 T CA 1.327 63.456 62.100 0.049 0.000 1.132 245 T CB -0.675 68.235 68.868 0.069 0.000 0.878 245 T HN 0.482 nan 8.240 nan 0.000 0.479 246 G N 1.345 110.170 108.800 0.042 0.000 2.404 246 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.215 246 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.215 246 G C 1.704 176.673 174.900 0.115 0.000 1.174 246 G CA 1.262 46.402 45.100 0.066 0.000 0.780 246 G HN 0.492 nan 8.290 nan 0.000 0.537 247 T N 1.453 116.105 114.554 0.163 0.000 2.684 247 T HA -0.047 4.302 4.350 -0.002 0.000 0.267 247 T C 2.398 177.219 174.700 0.202 0.000 1.036 247 T CA 0.919 63.151 62.100 0.220 0.000 1.148 247 T CB -0.243 68.820 68.868 0.325 0.000 0.863 247 T HN 0.126 nan 8.240 nan 0.000 0.436 248 L N 0.533 121.862 121.223 0.176 0.000 2.265 248 L HA 0.010 4.349 4.340 -0.002 0.000 0.215 248 L C 2.851 179.818 176.870 0.162 0.000 1.117 248 L CA 1.014 55.971 54.840 0.195 0.000 0.782 248 L CB -0.744 41.411 42.059 0.160 0.000 0.914 248 L HN 0.349 nan 8.230 nan 0.000 0.441 249 G N -0.410 108.460 108.800 0.117 0.000 2.408 249 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.215 249 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.215 249 G C 1.719 176.659 174.900 0.066 0.000 1.156 249 G CA 0.108 45.251 45.100 0.072 0.000 0.793 249 G HN 0.106 nan 8.290 nan 0.000 0.535 250 K N 0.463 120.936 120.400 0.121 0.000 2.057 250 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 250 K C 2.119 178.823 176.600 0.173 0.000 1.049 250 K CA 1.053 57.434 56.287 0.157 0.000 0.931 250 K CB -0.493 32.131 32.500 0.207 0.000 0.714 250 K HN 0.366 nan 8.250 nan 0.000 0.440 251 F N 0.807 120.723 119.950 -0.057 0.000 2.095 251 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 251 F C 2.027 177.615 175.800 -0.353 0.000 1.104 251 F CA 1.889 59.629 58.000 -0.434 0.000 1.232 251 F CB -0.546 38.151 39.000 -0.505 0.000 0.987 251 F HN 0.119 nan 8.300 nan 0.000 0.475 252 G N -0.535 108.005 108.800 -0.434 0.000 2.418 252 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.217 252 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.217 252 G C 1.351 176.080 174.900 -0.285 0.000 1.158 252 G CA 0.926 45.746 45.100 -0.466 0.000 0.771 252 G HN 0.414 nan 8.290 nan 0.000 0.545 253 Q N 0.787 120.504 119.800 -0.138 0.000 2.046 253 Q HA -0.066 4.273 4.340 -0.002 0.000 0.200 253 Q C 2.101 178.070 176.000 -0.051 0.000 0.975 253 Q CA 1.830 57.592 55.803 -0.069 0.000 0.836 253 Q CB -0.464 28.270 28.738 -0.007 0.000 0.896 253 Q HN 0.368 nan 8.270 nan 0.000 0.428 254 D N -0.253 120.152 120.400 0.008 0.000 2.116 254 D HA -0.174 4.465 4.640 -0.002 0.000 0.193 254 D C 1.721 178.028 176.300 0.013 0.000 0.998 254 D CA 1.233 55.299 54.000 0.111 0.000 0.836 254 D CB -0.192 40.858 40.800 0.417 0.000 0.951 254 D HN 0.267 nan 8.370 nan 0.000 0.449 255 I N 0.991 121.453 120.570 -0.179 0.000 2.179 255 I HA -0.185 3.984 4.170 -0.002 0.000 0.242 255 I C 2.446 178.473 176.117 -0.150 0.000 1.088 255 I CA 0.792 61.958 61.300 -0.224 0.000 1.357 255 I CB -1.409 36.286 38.000 -0.509 0.000 1.051 255 I HN -0.097 nan 8.210 nan 0.000 0.409 256 A N 0.831 123.554 122.820 -0.161 0.000 1.902 256 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 256 A C 2.430 179.964 177.584 -0.083 0.000 1.181 256 A CA 1.235 53.203 52.037 -0.116 0.000 0.623 256 A CB -0.857 18.076 19.000 -0.112 0.000 0.818 256 A HN 0.384 nan 8.150 nan 0.000 0.443 257 L N -1.148 120.030 121.223 -0.076 0.000 2.012 257 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 257 L C 2.912 179.736 176.870 -0.076 0.000 1.073 257 L CA 1.909 56.698 54.840 -0.085 0.000 0.748 257 L CB -0.469 41.534 42.059 -0.093 0.000 0.891 257 L HN 0.433 nan 8.230 nan 0.000 0.431 258 M N -1.109 118.472 119.600 -0.032 0.000 2.159 258 M HA -0.174 4.305 4.480 -0.002 0.000 0.263 258 M C 2.482 178.779 176.300 -0.006 0.000 1.063 258 M CA 1.702 57.006 55.300 0.007 0.000 1.110 258 M CB -0.503 32.136 32.600 0.065 0.000 1.374 258 M HN 0.330 nan 8.290 nan 0.000 0.411 259 A N 0.258 123.060 122.820 -0.029 0.000 1.902 259 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 259 A C 1.968 179.533 177.584 -0.031 0.000 1.181 259 A CA 2.040 54.058 52.037 -0.032 0.000 0.623 259 A CB -0.729 18.239 19.000 -0.053 0.000 0.818 259 A HN 0.576 nan 8.150 nan 0.000 0.443 260 E N -0.109 120.065 120.200 -0.044 0.000 2.047 260 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 260 E C 1.829 178.408 176.600 -0.035 0.000 0.987 260 E CA 1.312 57.687 56.400 -0.043 0.000 0.799 260 E CB -0.265 29.402 29.700 -0.055 0.000 0.752 260 E HN 0.632 nan 8.360 nan 0.000 0.449 261 I N -0.034 120.511 120.570 -0.041 0.000 2.226 261 I HA -0.122 4.047 4.170 -0.002 0.000 0.245 261 I C 1.972 178.093 176.117 0.008 0.000 1.100 261 I CA 1.152 62.441 61.300 -0.019 0.000 1.374 261 I CB -0.337 37.648 38.000 -0.025 0.000 1.057 261 I HN 0.534 nan 8.210 nan 0.000 0.413 262 G N 0.421 109.227 108.800 0.009 0.000 2.179 262 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.260 262 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.260 262 G C 1.079 175.995 174.900 0.027 0.000 0.977 262 G CA 0.767 45.875 45.100 0.014 0.000 0.641 262 G HN 0.493 nan 8.290 nan 0.000 0.533 263 S N -1.125 114.600 115.700 0.042 0.000 2.503 263 S HA 0.349 4.818 4.470 -0.002 0.000 0.215 263 S C 1.048 175.680 174.600 0.053 0.000 1.003 263 S CA 0.886 59.114 58.200 0.046 0.000 0.910 263 S CB 0.414 63.645 63.200 0.053 0.000 0.790 263 S HN 0.463 nan 8.310 nan 0.000 0.514 264 E N 0.362 120.601 120.200 0.065 0.000 2.812 264 E HA 0.508 4.857 4.350 -0.002 0.000 0.211 264 E C -0.814 175.834 176.600 0.080 0.000 0.986 264 E CA -0.085 56.360 56.400 0.075 0.000 1.119 264 E CB 1.022 30.780 29.700 0.096 0.000 1.046 264 E HN 0.482 nan 8.360 nan 0.000 0.474 265 I N 0.207 120.815 120.570 0.064 0.000 2.913 265 I HA 0.419 4.588 4.170 -0.002 0.000 0.302 265 I C -1.757 174.385 176.117 0.042 0.000 1.246 265 I CA -0.993 60.345 61.300 0.063 0.000 1.010 265 I CB 2.104 40.143 38.000 0.064 0.000 1.259 265 I HN -0.143 nan 8.210 nan 0.000 0.434 266 R N 6.268 126.792 120.500 0.040 0.000 2.532 266 R HA 0.700 5.039 4.340 -0.002 0.000 0.297 266 R C -2.095 174.218 176.300 0.021 0.000 0.984 266 R CA -0.511 55.605 56.100 0.026 0.000 0.884 266 R CB 1.580 31.897 30.300 0.027 0.000 1.182 266 R HN 0.577 nan 8.270 nan 0.000 0.442 267 L N 2.341 123.568 121.223 0.007 0.000 2.330 267 L HA 0.560 4.899 4.340 -0.002 0.000 0.271 267 L C 0.236 177.105 176.870 -0.001 0.000 1.013 267 L CA -0.679 54.160 54.840 -0.001 0.000 0.816 267 L CB 2.171 44.219 42.059 -0.019 0.000 1.287 267 L HN 0.757 nan 8.230 nan 0.000 0.435 282 P HA 0.317 nan 4.420 nan 0.000 0.212 282 P C 1.012 178.250 177.300 -0.103 0.000 1.816 282 P CA 0.034 63.079 63.100 -0.091 0.000 0.944 282 P CB 0.540 32.180 31.700 -0.099 0.000 1.896 283 V N 0.882 120.739 119.914 -0.096 0.000 2.332 283 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 283 V C 2.190 178.202 176.094 -0.135 0.000 1.055 283 V CA 1.827 64.064 62.300 -0.105 0.000 1.038 283 V CB -0.788 30.975 31.823 -0.100 0.000 0.651 283 V HN 0.330 nan 8.190 nan 0.000 0.450 284 N N 0.458 119.074 118.700 -0.140 0.000 2.223 284 N HA -0.113 4.626 4.740 -0.002 0.000 0.185 284 N C 1.838 177.245 175.510 -0.172 0.000 1.016 284 N CA 1.620 54.578 53.050 -0.154 0.000 0.863 284 N CB -0.432 37.979 38.487 -0.127 0.000 0.983 284 N HN 0.519 nan 8.380 nan 0.000 0.429 285 A N 1.208 123.909 122.820 -0.198 0.000 1.929 285 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 285 A C 2.090 179.572 177.584 -0.170 0.000 1.176 285 A CA 1.110 52.997 52.037 -0.250 0.000 0.628 285 A CB -0.354 18.478 19.000 -0.280 0.000 0.816 285 A HN 0.285 nan 8.150 nan 0.000 0.444 286 E N -0.693 119.430 120.200 -0.128 0.000 2.106 286 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 286 E C 1.984 178.547 176.600 -0.060 0.000 0.984 286 E CA 1.491 57.842 56.400 -0.082 0.000 0.806 286 E CB -0.269 29.391 29.700 -0.067 0.000 0.750 286 E HN 0.591 nan 8.360 nan 0.000 0.458 287 T N 1.709 116.205 114.554 -0.096 0.000 2.759 287 T HA -0.133 4.216 4.350 -0.002 0.000 0.269 287 T C 1.933 176.618 174.700 -0.025 0.000 1.042 287 T CA 0.775 62.817 62.100 -0.097 0.000 1.140 287 T CB -0.141 68.570 68.868 -0.261 0.000 0.864 287 T HN 0.103 nan 8.240 nan 0.000 0.455 288 L N 0.642 121.836 121.223 -0.048 0.000 2.046 288 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 288 L C 2.658 179.546 176.870 0.029 0.000 1.077 288 L CA 0.931 55.768 54.840 -0.004 0.000 0.747 288 L CB -0.705 41.329 42.059 -0.042 0.000 0.896 288 L HN 0.172 nan 8.230 nan 0.000 0.432 289 V N -0.726 119.191 119.914 0.005 0.000 2.307 289 V HA -0.270 3.849 4.120 -0.002 0.000 0.245 289 V C 2.550 178.682 176.094 0.063 0.000 1.045 289 V CA 2.279 64.595 62.300 0.027 0.000 1.024 289 V CB -0.947 30.877 31.823 0.001 0.000 0.651 289 V HN 0.459 nan 8.190 nan 0.000 0.449 290 T N 0.953 115.548 114.554 0.069 0.000 2.620 290 T HA -0.257 4.092 4.350 -0.002 0.000 0.267 290 T C 1.826 176.624 174.700 0.163 0.000 1.044 290 T CA 2.076 64.242 62.100 0.110 0.000 1.161 290 T CB -0.424 68.529 68.868 0.141 0.000 0.862 290 T HN 0.328 nan 8.240 nan 0.000 0.438 291 L N 0.348 121.676 121.223 0.175 0.000 2.240 291 L HA 0.085 4.424 4.340 -0.002 0.000 0.211 291 L C 2.924 179.930 176.870 0.228 0.000 1.106 291 L CA 0.698 55.679 54.840 0.235 0.000 0.793 291 L CB -0.562 41.634 42.059 0.228 0.000 0.927 291 L HN 0.236 nan 8.230 nan 0.000 0.446 292 A N 0.349 123.259 122.820 0.150 0.000 1.873 292 A HA -0.152 4.167 4.320 -0.002 0.000 0.215 292 A C 2.401 180.052 177.584 0.111 0.000 1.186 292 A CA 1.212 53.318 52.037 0.114 0.000 0.616 292 A CB -0.337 18.713 19.000 0.083 0.000 0.823 292 A HN 0.293 nan 8.150 nan 0.000 0.442 293 R N -1.982 118.589 120.500 0.118 0.000 2.148 293 R HA -0.032 4.307 4.340 -0.002 0.000 0.223 293 R C 1.939 178.314 176.300 0.125 0.000 1.088 293 R CA 1.160 57.317 56.100 0.096 0.000 0.985 293 R CB -0.497 29.851 30.300 0.079 0.000 0.880 293 R HN 0.603 nan 8.270 nan 0.000 0.451 294 F N 2.402 122.371 119.950 0.031 0.000 2.051 294 F HA -0.160 4.364 4.527 -0.004 0.000 0.296 294 F C 1.803 177.621 175.800 0.031 0.000 1.122 294 F CA 1.605 59.624 58.000 0.033 0.000 1.201 294 F CB -0.457 38.581 39.000 0.062 0.000 0.978 294 F HN -0.046 nan 8.300 nan 0.000 0.472 295 N N -0.165 118.576 118.700 0.069 0.000 2.289 295 N HA -0.141 4.598 4.740 -0.002 0.000 0.184 295 N C 1.811 177.263 175.510 -0.097 0.000 1.016 295 N CA 0.656 53.666 53.050 -0.068 0.000 0.872 295 N CB -0.227 38.289 38.487 0.047 0.000 0.973 295 N HN 0.400 nan 8.380 nan 0.000 0.433 296 A N 0.425 123.215 122.820 -0.050 0.000 2.014 296 A HA -0.016 4.303 4.320 -0.002 0.000 0.218 296 A C 2.298 179.831 177.584 -0.084 0.000 1.163 296 A CA 0.737 52.742 52.037 -0.054 0.000 0.652 296 A CB -0.229 18.761 19.000 -0.018 0.000 0.808 296 A HN 0.065 nan 8.150 nan 0.000 0.449 297 V N -0.202 119.641 119.914 -0.118 0.000 2.273 297 V HA -0.185 3.934 4.120 -0.002 0.000 0.242 297 V C 2.614 178.596 176.094 -0.186 0.000 1.035 297 V CA 1.808 64.022 62.300 -0.143 0.000 1.013 297 V CB -0.664 31.069 31.823 -0.150 0.000 0.652 297 V HN 0.490 nan 8.190 nan 0.000 0.452 298 Q N -0.506 119.109 119.800 -0.308 0.000 2.234 298 Q HA -0.178 4.161 4.340 -0.002 0.000 0.206 298 Q C 2.095 178.018 176.000 -0.129 0.000 0.980 298 Q CA 1.515 57.150 55.803 -0.279 0.000 0.869 298 Q CB -0.843 27.647 28.738 -0.414 0.000 0.912 298 Q HN 0.644 nan 8.270 nan 0.000 0.436 299 I N 0.564 121.076 120.570 -0.097 0.000 2.264 299 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 299 I C 2.279 178.423 176.117 0.046 0.000 1.111 299 I CA 1.508 62.801 61.300 -0.012 0.000 1.382 299 I CB -0.527 37.450 38.000 -0.039 0.000 1.060 299 I HN 0.108 nan 8.210 nan 0.000 0.418 300 S N 0.293 115.976 115.700 -0.029 0.000 2.374 300 S HA -0.231 4.239 4.470 -0.002 0.000 0.227 300 S C 2.299 176.924 174.600 0.041 0.000 1.037 300 S CA 1.521 59.715 58.200 -0.010 0.000 1.024 300 S CB -0.688 62.486 63.200 -0.044 0.000 0.861 300 S HN 0.671 nan 8.310 nan 0.000 0.456 301 A N 1.348 124.175 122.820 0.011 0.000 1.902 301 A HA 0.049 4.368 4.320 -0.002 0.000 0.217 301 A C 2.232 179.846 177.584 0.050 0.000 1.181 301 A CA 1.444 53.491 52.037 0.016 0.000 0.623 301 A CB -0.780 18.211 19.000 -0.015 0.000 0.818 301 A HN 0.586 nan 8.150 nan 0.000 0.443 302 L N -1.397 119.869 121.223 0.073 0.000 2.291 302 L HA -0.119 4.220 4.340 -0.002 0.000 0.214 302 L C 2.323 179.211 176.870 0.031 0.000 1.120 302 L CA 0.907 55.788 54.840 0.068 0.000 0.799 302 L CB -0.572 41.528 42.059 0.069 0.000 0.925 302 L HN 0.545 nan 8.230 nan 0.000 0.446 303 H N -0.999 118.079 119.070 0.013 0.000 2.497 303 H HA -0.014 4.540 4.556 -0.002 0.000 0.282 303 H C 1.959 177.297 175.328 0.015 0.000 1.003 303 H CA 0.447 56.505 56.048 0.016 0.000 1.307 303 H CB 0.587 30.352 29.762 0.004 0.000 1.437 303 H HN 0.332 nan 8.280 nan 0.000 0.544 304 Q N 0.478 120.347 119.800 0.116 0.000 2.167 304 Q HA -0.026 4.313 4.340 -0.002 0.000 0.202 304 Q C 1.845 177.871 176.000 0.043 0.000 0.970 304 Q CA 0.598 56.438 55.803 0.062 0.000 0.855 304 Q CB -0.068 28.693 28.738 0.037 0.000 0.911 304 Q HN 0.175 nan 8.270 nan 0.000 0.438 305 S N 0.732 116.457 115.700 0.043 0.000 2.701 305 S HA 0.147 4.616 4.470 -0.002 0.000 0.220 305 S C 1.629 176.256 174.600 0.045 0.000 0.954 305 S CA -0.072 58.155 58.200 0.044 0.000 0.936 305 S CB -0.008 63.228 63.200 0.060 0.000 0.777 305 S HN 0.270 nan 8.310 nan 0.000 0.518 306 L N 0.656 121.894 121.223 0.025 0.000 2.240 306 L HA 0.087 4.426 4.340 -0.002 0.000 0.211 306 L C 0.340 177.227 176.870 0.028 0.000 1.106 306 L CA 0.591 55.440 54.840 0.014 0.000 0.793 306 L CB -0.012 42.040 42.059 -0.012 0.000 0.927 306 L HN 0.134 nan 8.230 nan 0.000 0.446 307 V N 1.458 121.389 119.914 0.029 0.000 2.276 307 V HA 0.081 4.201 4.120 -0.002 0.000 0.249 307 V C -0.047 176.061 176.094 0.024 0.000 1.160 307 V CA 0.065 62.380 62.300 0.025 0.000 1.042 307 V CB -0.078 31.758 31.823 0.022 0.000 1.224 307 V HN 0.281 nan 8.190 nan 0.000 0.496 308 Q N 3.945 123.761 119.800 0.026 0.000 2.413 308 Q HA 0.273 4.612 4.340 -0.002 0.000 0.258 308 Q C 0.145 176.151 176.000 0.009 0.000 1.037 308 Q CA -0.453 55.363 55.803 0.022 0.000 0.764 308 Q CB 1.993 30.752 28.738 0.034 0.000 1.217 308 Q HN 0.812 nan 8.270 nan 0.000 0.490 309 E N 3.864 124.066 120.200 0.003 0.000 2.390 309 E HA 0.027 4.376 4.350 -0.002 0.000 0.261 309 E C -0.148 176.446 176.600 -0.010 0.000 1.076 309 E CA 0.226 56.625 56.400 -0.002 0.000 0.905 309 E CB 1.019 30.718 29.700 -0.002 0.000 0.984 309 E HN 0.620 nan 8.360 nan 0.000 0.427 310 Q N 0.667 120.461 119.800 -0.010 0.000 1.362 310 Q HA -0.292 4.048 4.340 -0.002 0.000 0.377 310 Q C 0.775 176.763 176.000 -0.021 0.000 0.972 310 Q CA 1.778 57.572 55.803 -0.015 0.000 0.658 310 Q CB -1.166 27.562 28.738 -0.016 0.000 4.537 310 Q HN 0.675 nan 8.270 nan 0.000 0.581 311 E N 0.626 120.809 120.200 -0.029 0.000 2.299 311 E HA 0.183 4.532 4.350 -0.002 0.000 0.193 311 E C 0.151 176.717 176.600 -0.056 0.000 0.998 311 E CA 0.854 57.236 56.400 -0.029 0.000 0.851 311 E CB 0.304 29.986 29.700 -0.029 0.000 0.795 311 E HN 0.269 nan 8.360 nan 0.000 0.492 312 R N -0.824 119.624 120.500 -0.086 0.000 2.579 312 R HA 0.345 4.684 4.340 -0.002 0.000 0.260 312 R C -1.681 174.567 176.300 -0.086 0.000 1.103 312 R CA -0.219 55.788 56.100 -0.156 0.000 0.942 312 R CB 1.441 31.596 30.300 -0.241 0.000 1.251 312 R HN -0.028 nan 8.270 nan 0.000 0.450 313 S N 2.167 117.827 115.700 -0.067 0.000 2.774 313 S HA 0.338 4.807 4.470 -0.002 0.000 0.297 313 S C 0.709 175.344 174.600 0.059 0.000 1.143 313 S CA -0.032 58.166 58.200 -0.003 0.000 1.090 313 S CB 1.284 64.487 63.200 0.004 0.000 1.019 313 S HN 0.813 nan 8.310 nan 0.000 0.482 314 G N 3.419 112.254 108.800 0.059 0.000 2.408 314 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.217 314 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.217 314 G C 1.518 176.394 174.900 -0.041 0.000 1.150 314 G CA 0.832 45.968 45.100 0.061 0.000 0.776 314 G HN 0.941 nan 8.290 nan 0.000 0.542 315 A N 1.081 123.883 122.820 -0.030 0.000 1.851 315 A HA 0.109 4.428 4.320 -0.002 0.000 0.216 315 A C 2.730 180.283 177.584 -0.051 0.000 1.195 315 A CA 2.296 54.303 52.037 -0.050 0.000 0.622 315 A CB -1.269 17.716 19.000 -0.026 0.000 0.831 315 A HN 0.527 nan 8.150 nan 0.000 0.444 316 G N -1.937 106.862 108.800 -0.003 0.000 2.433 316 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 316 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 316 G C 1.392 176.317 174.900 0.042 0.000 1.186 316 G CA 1.125 46.239 45.100 0.023 0.000 0.779 316 G HN 0.625 nan 8.290 nan 0.000 0.543 317 W N 1.205 122.394 121.300 -0.184 0.000 2.338 317 W HA 0.020 4.681 4.660 0.002 0.000 0.304 317 W C 2.578 178.736 176.519 -0.601 0.000 1.212 317 W CA 1.330 58.521 57.345 -0.257 0.000 1.264 317 W CB -0.273 29.057 29.460 -0.216 0.000 1.142 317 W HN 0.174 nan 8.180 nan 0.000 0.512 318 M N -0.448 118.694 119.600 -0.763 0.000 2.492 318 M HA -0.133 4.346 4.480 -0.002 0.000 0.262 318 M C 2.138 178.121 176.300 -0.528 0.000 1.090 318 M CA 0.788 55.366 55.300 -1.203 0.000 1.110 318 M CB -0.516 31.524 32.600 -0.934 0.000 1.407 318 M HN -0.010 nan 8.290 nan 0.000 0.470 319 L N 0.516 121.577 121.223 -0.270 0.000 2.093 319 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 319 L C 1.990 178.834 176.870 -0.044 0.000 1.085 319 L CA 1.647 56.421 54.840 -0.110 0.000 0.755 319 L CB -0.233 41.794 42.059 -0.054 0.000 0.904 319 L HN 0.374 nan 8.230 nan 0.000 0.435 320 E N -0.743 119.438 120.200 -0.031 0.000 2.110 320 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 320 E C 1.939 178.658 176.600 0.198 0.000 0.988 320 E CA 1.413 57.877 56.400 0.107 0.000 0.804 320 E CB -0.185 29.645 29.700 0.218 0.000 0.745 320 E HN 0.550 nan 8.360 nan 0.000 0.458 321 W N 0.443 121.702 121.300 -0.069 0.000 2.374 321 W HA -0.065 4.591 4.660 -0.006 0.000 0.288 321 W C 1.926 178.409 176.519 -0.061 0.000 1.218 321 W CA 0.173 57.464 57.345 -0.090 0.000 1.245 321 W CB -0.905 28.447 29.460 -0.181 0.000 1.126 321 W HN 0.131 nan 8.180 nan 0.000 0.545 322 L N 0.242 121.561 121.223 0.161 0.000 2.109 322 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 322 L C 2.517 179.423 176.870 0.060 0.000 1.086 322 L CA 2.529 57.421 54.840 0.087 0.000 0.760 322 L CB -1.541 40.542 42.059 0.039 0.000 0.910 322 L HN 0.104 nan 8.230 nan 0.000 0.437 323 T N -5.216 109.369 114.554 0.051 0.000 3.038 323 T HA 0.014 4.363 4.350 -0.002 0.000 0.244 323 T C 1.796 176.506 174.700 0.016 0.000 1.016 323 T CA 0.216 62.329 62.100 0.022 0.000 1.098 323 T CB -0.473 68.391 68.868 -0.006 0.000 0.954 323 T HN 0.026 nan 8.240 nan 0.000 0.469 324 L N 2.753 124.005 121.223 0.048 0.000 2.017 324 L HA 0.204 4.543 4.340 -0.002 0.000 0.208 324 L C -0.947 175.881 176.870 -0.070 0.000 1.073 324 L CA 1.721 56.596 54.840 0.058 0.000 0.745 324 L CB -1.215 40.950 42.059 0.177 0.000 0.894 324 L HN 0.110 nan 8.230 nan 0.000 0.432 325 P HA -0.198 nan 4.420 nan 0.000 0.217 325 P C 1.420 178.386 177.300 -0.556 0.000 1.148 325 P CA 1.501 64.072 63.100 -0.881 0.000 0.828 325 P CB -0.028 31.142 31.700 -0.884 0.000 0.783 326 Q N -1.829 117.854 119.800 -0.195 0.000 2.245 326 Q HA 0.011 4.350 4.340 -0.002 0.000 0.201 326 Q C 2.129 178.186 176.000 0.095 0.000 0.955 326 Q CA 0.970 56.775 55.803 0.004 0.000 0.870 326 Q CB -0.332 28.606 28.738 0.334 0.000 0.945 326 Q HN 0.292 nan 8.270 nan 0.000 0.461 327 M N -0.167 119.465 119.600 0.054 0.000 2.132 327 M HA -0.134 4.345 4.480 -0.002 0.000 0.263 327 M C 2.411 178.696 176.300 -0.024 0.000 1.065 327 M CA 1.191 56.519 55.300 0.045 0.000 1.122 327 M CB -0.421 32.166 32.600 -0.022 0.000 1.365 327 M HN 0.244 nan 8.290 nan 0.000 0.411 328 V N -0.608 119.278 119.914 -0.048 0.000 2.548 328 V HA -0.159 3.960 4.120 -0.002 0.000 0.249 328 V C 1.948 178.015 176.094 -0.044 0.000 1.055 328 V CA 2.288 64.594 62.300 0.011 0.000 1.065 328 V CB -0.678 31.297 31.823 0.253 0.000 0.681 328 V HN 0.415 nan 8.190 nan 0.000 0.462 329 T N 1.079 115.514 114.554 -0.199 0.000 2.777 329 T HA 0.011 4.360 4.350 -0.002 0.000 0.266 329 T C 2.154 176.557 174.700 -0.496 0.000 1.040 329 T CA 1.705 63.566 62.100 -0.400 0.000 1.141 329 T CB -0.608 67.832 68.868 -0.713 0.000 0.868 329 T HN 0.747 nan 8.240 nan 0.000 0.444 330 A N 1.460 124.046 122.820 -0.390 0.000 1.908 330 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 330 A C 2.544 180.150 177.584 0.037 0.000 1.181 330 A CA 2.176 54.197 52.037 -0.028 0.000 0.627 330 A CB -1.298 17.907 19.000 0.342 0.000 0.818 330 A HN 0.478 nan 8.150 nan 0.000 0.445 331 T N -0.336 114.218 114.554 -0.000 0.000 2.708 331 T HA -0.029 4.320 4.350 -0.002 0.000 0.266 331 T C 2.003 176.709 174.700 0.010 0.000 1.037 331 T CA 1.475 63.577 62.100 0.003 0.000 1.146 331 T CB -0.718 68.127 68.868 -0.039 0.000 0.865 331 T HN 0.589 nan 8.240 nan 0.000 0.435 332 G N 1.148 109.943 108.800 -0.008 0.000 2.446 332 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 332 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 332 G C 1.735 176.645 174.900 0.016 0.000 1.168 332 G CA 1.489 46.593 45.100 0.008 0.000 0.771 332 G HN 0.449 nan 8.290 nan 0.000 0.551 333 T N 0.615 115.173 114.554 0.008 0.000 2.746 333 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 333 T C 2.645 177.393 174.700 0.079 0.000 1.039 333 T CA 1.604 63.748 62.100 0.073 0.000 1.142 333 T CB -0.337 68.647 68.868 0.193 0.000 0.866 333 T HN 0.315 nan 8.240 nan 0.000 0.444 334 S N 0.686 116.438 115.700 0.087 0.000 2.370 334 S HA -0.039 4.430 4.470 -0.002 0.000 0.226 334 S C 2.006 176.647 174.600 0.069 0.000 1.033 334 S CA 0.972 59.221 58.200 0.082 0.000 1.011 334 S CB -0.497 62.758 63.200 0.092 0.000 0.852 334 S HN 0.415 nan 8.310 nan 0.000 0.457 335 L N 0.575 121.834 121.223 0.060 0.000 2.083 335 L HA -0.095 4.244 4.340 -0.002 0.000 0.209 335 L C 2.309 179.208 176.870 0.048 0.000 1.083 335 L CA 0.637 55.511 54.840 0.057 0.000 0.752 335 L CB -0.406 41.683 42.059 0.049 0.000 0.899 335 L HN 0.315 nan 8.230 nan 0.000 0.433 336 L N -1.130 120.115 121.223 0.036 0.000 2.072 336 L HA -0.119 4.220 4.340 -0.002 0.000 0.205 336 L C 2.362 179.243 176.870 0.019 0.000 1.079 336 L CA 1.374 56.227 54.840 0.022 0.000 0.752 336 L CB -0.611 41.460 42.059 0.019 0.000 0.906 336 L HN -0.034 nan 8.230 nan 0.000 0.436 337 V N -0.538 119.385 119.914 0.015 0.000 2.358 337 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 337 V C 2.674 178.783 176.094 0.025 0.000 1.047 337 V CA 1.440 63.734 62.300 -0.010 0.000 1.035 337 V CB -0.999 30.797 31.823 -0.046 0.000 0.658 337 V HN 0.473 nan 8.190 nan 0.000 0.452 338 A N -0.228 122.639 122.820 0.079 0.000 1.933 338 A HA -0.259 4.061 4.320 -0.002 0.000 0.218 338 A C 2.159 179.844 177.584 0.169 0.000 1.175 338 A CA 2.062 54.212 52.037 0.188 0.000 0.628 338 A CB -0.500 18.630 19.000 0.216 0.000 0.814 338 A HN 0.536 nan 8.150 nan 0.000 0.444 339 E N 0.012 120.270 120.200 0.098 0.000 2.077 339 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 339 E C 2.211 178.854 176.600 0.072 0.000 0.989 339 E CA 1.445 57.897 56.400 0.087 0.000 0.800 339 E CB -0.208 29.530 29.700 0.064 0.000 0.746 339 E HN 0.573 nan 8.360 nan 0.000 0.452 340 R N -0.571 119.955 120.500 0.043 0.000 2.075 340 R HA -0.099 4.240 4.340 -0.002 0.000 0.232 340 R C 2.362 178.673 176.300 0.018 0.000 1.126 340 R CA 1.151 57.263 56.100 0.020 0.000 0.963 340 R CB -0.454 29.841 30.300 -0.008 0.000 0.858 340 R HN 0.214 nan 8.270 nan 0.000 0.435 341 L N 0.821 122.054 121.223 0.017 0.000 2.012 341 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 341 L C 2.226 179.126 176.870 0.049 0.000 1.073 341 L CA 2.061 56.894 54.840 -0.012 0.000 0.748 341 L CB -0.686 41.320 42.059 -0.088 0.000 0.891 341 L HN 0.136 nan 8.230 nan 0.000 0.431 342 A N -0.594 122.307 122.820 0.135 0.000 1.940 342 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 342 A C 2.396 180.032 177.584 0.087 0.000 1.176 342 A CA 1.895 54.018 52.037 0.144 0.000 0.631 342 A CB -1.146 17.929 19.000 0.124 0.000 0.814 342 A HN 0.582 nan 8.150 nan 0.000 0.446 343 A N -1.028 121.831 122.820 0.065 0.000 2.066 343 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 343 A C 2.010 179.615 177.584 0.035 0.000 1.157 343 A CA 1.336 53.403 52.037 0.050 0.000 0.670 343 A CB -0.368 18.658 19.000 0.044 0.000 0.804 343 A HN 0.680 nan 8.150 nan 0.000 0.453 344 Q N -0.531 119.284 119.800 0.025 0.000 2.269 344 Q HA 0.164 4.503 4.340 -0.002 0.000 0.201 344 Q C -0.065 175.946 176.000 0.019 0.000 0.946 344 Q CA 0.186 55.996 55.803 0.011 0.000 0.877 344 Q CB -0.016 28.715 28.738 -0.012 0.000 0.963 344 Q HN 0.634 nan 8.270 nan 0.000 0.472 345 I N 2.530 123.122 120.570 0.036 0.000 2.494 345 I HA -0.081 4.088 4.170 -0.002 0.000 0.289 345 I C 0.207 176.358 176.117 0.056 0.000 1.106 345 I CA -0.070 61.261 61.300 0.051 0.000 1.369 345 I CB 0.525 38.577 38.000 0.087 0.000 1.410 345 I HN 0.055 nan 8.210 nan 0.000 0.523 346 D N 5.111 125.539 120.400 0.046 0.000 2.338 346 D HA 0.105 4.744 4.640 -0.002 0.000 0.208 346 D C 0.749 177.079 176.300 0.050 0.000 0.997 346 D CA 0.756 54.782 54.000 0.043 0.000 0.880 346 D CB 0.442 41.261 40.800 0.031 0.000 0.980 346 D HN 0.424 nan 8.370 nan 0.000 0.509 347 R N 0.089 120.624 120.500 0.058 0.000 2.604 347 R HA 0.489 4.828 4.340 -0.002 0.000 0.270 347 R C -1.890 174.460 176.300 0.083 0.000 1.052 347 R CA -0.496 55.642 56.100 0.064 0.000 0.902 347 R CB 1.305 31.635 30.300 0.050 0.000 1.233 347 R HN -0.074 nan 8.270 nan 0.000 0.455 348 L N 2.821 124.102 121.223 0.097 0.000 2.386 348 L HA 0.776 5.115 4.340 -0.002 0.000 0.271 348 L C 0.014 176.938 176.870 0.090 0.000 0.993 348 L CA -0.304 54.606 54.840 0.117 0.000 0.819 348 L CB 2.253 44.412 42.059 0.166 0.000 1.294 348 L HN 0.996 nan 8.230 nan 0.000 0.414 349 G N 1.504 110.355 108.800 0.085 0.000 2.497 349 G HA2 0.244 4.203 3.960 -0.002 0.000 0.686 349 G HA3 0.244 4.203 3.960 -0.002 0.000 0.686 349 G C -0.863 174.071 174.900 0.056 0.000 1.288 349 G CA -0.385 44.753 45.100 0.064 0.000 0.899 349 G HN 0.893 nan 8.290 nan 0.000 0.608 350 A N 0.000 122.847 122.820 0.046 0.000 2.254 350 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 350 A CA 0.000 52.060 52.037 0.039 0.000 0.836 350 A CB 0.000 19.018 19.000 0.031 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486