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 2opl_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVVNGVNVDQ LXATIEQIKA KPEIAQFKFR ATNQWXGGTH NQATIKDFYG DATA SEQUENCE ACAEDDTRKP XVFDLDEPPV LLGENRGANP VEYLLVALSG CLTTSLVAHA DATA SEQUENCE AARGIALRGV KSRYEGDIDL RGFLGLSEEV PVGYREIRVF FSIDADLTDG DATA SEQUENCE QKEELIRXAQ KYSPVYNTVA KPVPVAVLLD RG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.693 174.700 -0.011 0.000 1.109 5 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 5 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 6 V N 3.129 123.037 119.914 -0.010 0.000 2.588 6 V HA 0.808 4.928 4.120 -0.000 0.000 0.304 6 V C -0.456 175.630 176.094 -0.012 0.000 1.042 6 V CA -0.763 61.530 62.300 -0.012 0.000 0.877 6 V CB 2.009 33.827 31.823 -0.008 0.000 0.996 6 V HN 0.929 nan 8.190 nan 0.000 0.425 7 V N 4.546 124.450 119.914 -0.016 0.000 2.531 7 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 7 V C 0.163 176.248 176.094 -0.015 0.000 1.034 7 V CA -0.854 61.437 62.300 -0.015 0.000 0.865 7 V CB 1.770 33.582 31.823 -0.018 0.000 0.995 7 V HN 0.955 nan 8.190 nan 0.000 0.424 8 N N 3.392 122.086 118.700 -0.009 0.000 2.725 8 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 8 N C 1.181 176.687 175.510 -0.006 0.000 1.103 8 N CA 1.558 54.605 53.050 -0.005 0.000 0.707 8 N CB -1.163 37.320 38.487 -0.007 0.000 1.043 8 N HN 1.670 nan 8.380 nan 0.000 0.553 9 G N -2.513 106.284 108.800 -0.005 0.000 2.155 9 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 9 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 9 G C 0.028 174.922 174.900 -0.010 0.000 0.983 9 G CA 0.511 45.608 45.100 -0.005 0.000 0.676 9 G HN 0.519 nan 8.290 nan 0.000 0.528 10 V N 0.961 120.864 119.914 -0.018 0.000 2.394 10 V HA 0.422 4.542 4.120 -0.000 0.000 0.282 10 V C 0.521 176.599 176.094 -0.026 0.000 1.031 10 V CA -1.156 61.127 62.300 -0.027 0.000 0.881 10 V CB 1.729 33.526 31.823 -0.043 0.000 0.982 10 V HN 0.346 nan 8.190 nan 0.000 0.451 11 N N 4.186 122.872 118.700 -0.022 0.000 2.400 11 N HA 0.050 4.790 4.740 -0.000 0.000 0.267 11 N C 0.728 176.222 175.510 -0.028 0.000 1.208 11 N CA 0.216 53.255 53.050 -0.019 0.000 0.951 11 N CB 1.377 39.857 38.487 -0.011 0.000 1.227 11 N HN 0.445 nan 8.380 nan 0.000 0.488 12 V N 2.658 122.555 119.914 -0.029 0.000 2.719 12 V HA -0.120 4.000 4.120 -0.000 0.000 0.252 12 V C 1.462 177.537 176.094 -0.031 0.000 1.065 12 V CA 1.108 63.385 62.300 -0.037 0.000 1.086 12 V CB -0.239 31.563 31.823 -0.035 0.000 0.700 12 V HN 0.540 nan 8.190 nan 0.000 0.467 13 D N -0.113 120.275 120.400 -0.021 0.000 2.097 13 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 13 D C 2.136 178.427 176.300 -0.014 0.000 0.984 13 D CA 1.401 55.392 54.000 -0.016 0.000 0.826 13 D CB -0.144 40.650 40.800 -0.010 0.000 0.973 13 D HN 0.503 nan 8.370 nan 0.000 0.460 14 Q N -0.082 119.710 119.800 -0.013 0.000 2.084 14 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 14 Q C 1.124 177.115 176.000 -0.016 0.000 0.978 14 Q CA 0.387 56.185 55.803 -0.009 0.000 0.844 14 Q CB -0.082 28.654 28.738 -0.004 0.000 0.898 14 Q HN 0.123 nan 8.270 nan 0.000 0.426 18 T N 1.057 115.612 114.554 0.002 0.000 2.746 18 T HA -0.054 4.295 4.350 -0.000 0.000 0.267 18 T C 1.801 176.507 174.700 0.011 0.000 1.039 18 T CA 1.824 63.932 62.100 0.014 0.000 1.142 18 T CB -0.421 68.456 68.868 0.014 0.000 0.866 18 T HN 0.392 nan 8.240 nan 0.000 0.444 19 I N 0.869 121.436 120.570 -0.006 0.000 2.226 19 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 19 I C 2.727 178.845 176.117 0.002 0.000 1.100 19 I CA 1.117 62.413 61.300 -0.008 0.000 1.374 19 I CB -0.256 37.728 38.000 -0.026 0.000 1.057 19 I HN 0.124 nan 8.210 nan 0.000 0.413 20 E N 0.172 120.372 120.200 0.001 0.000 2.072 20 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 20 E C 2.125 178.731 176.600 0.010 0.000 0.985 20 E CA 1.215 57.617 56.400 0.004 0.000 0.801 20 E CB -0.549 29.152 29.700 0.001 0.000 0.750 20 E HN 0.439 nan 8.360 nan 0.000 0.452 21 Q N 0.485 120.293 119.800 0.013 0.000 2.124 21 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 21 Q C 2.286 178.300 176.000 0.024 0.000 0.977 21 Q CA 1.229 57.042 55.803 0.018 0.000 0.850 21 Q CB -0.542 28.208 28.738 0.020 0.000 0.901 21 Q HN 0.508 nan 8.270 nan 0.000 0.429 22 I N 0.014 120.602 120.570 0.030 0.000 2.252 22 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 22 I C 2.754 178.889 176.117 0.031 0.000 1.102 22 I CA 1.608 62.931 61.300 0.039 0.000 1.385 22 I CB -0.309 37.719 38.000 0.047 0.000 1.064 22 I HN 0.294 nan 8.210 nan 0.000 0.414 23 K N 0.981 121.395 120.400 0.023 0.000 2.063 23 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 23 K C 2.227 178.838 176.600 0.020 0.000 1.048 23 K CA 1.673 57.972 56.287 0.020 0.000 0.928 23 K CB -0.285 32.224 32.500 0.014 0.000 0.713 23 K HN 0.330 nan 8.250 nan 0.000 0.442 24 A N 1.162 123.993 122.820 0.018 0.000 1.929 24 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 24 A C 1.262 178.857 177.584 0.018 0.000 1.176 24 A CA 1.033 53.080 52.037 0.016 0.000 0.628 24 A CB 0.068 19.076 19.000 0.013 0.000 0.816 24 A HN 0.154 nan 8.150 nan 0.000 0.444 25 K N -0.460 119.953 120.400 0.023 0.000 2.827 25 K HA 0.309 4.629 4.320 -0.000 0.000 0.186 25 K C -2.535 174.086 176.600 0.035 0.000 1.093 25 K CA -1.654 54.648 56.287 0.025 0.000 0.993 25 K CB 1.269 33.781 32.500 0.020 0.000 1.199 25 K HN -0.032 nan 8.250 nan 0.000 0.598 26 P HA -0.237 nan 4.420 nan 0.000 0.219 26 P C 0.849 178.186 177.300 0.063 0.000 1.146 26 P CA 1.089 64.219 63.100 0.050 0.000 0.808 26 P CB 0.208 31.935 31.700 0.045 0.000 0.779 27 E N -0.108 120.124 120.200 0.054 0.000 2.265 27 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 27 E C 1.803 178.443 176.600 0.066 0.000 0.996 27 E CA 0.954 57.391 56.400 0.063 0.000 0.832 27 E CB -1.096 28.635 29.700 0.051 0.000 0.756 27 E HN 0.196 nan 8.360 nan 0.000 0.491 28 I N 1.947 122.549 120.570 0.053 0.000 2.315 28 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 28 I C 2.311 178.502 176.117 0.122 0.000 1.125 28 I CA 1.411 62.738 61.300 0.045 0.000 1.392 28 I CB -1.073 36.957 38.000 0.050 0.000 1.065 28 I HN 0.141 nan 8.210 nan 0.000 0.424 29 A N -0.156 122.765 122.820 0.168 0.000 2.238 29 A HA -0.038 4.282 4.320 -0.000 0.000 0.208 29 A C 1.098 178.900 177.584 0.364 0.000 1.177 29 A CA -0.010 52.188 52.037 0.268 0.000 0.804 29 A CB -0.418 18.681 19.000 0.165 0.000 0.823 29 A HN 0.453 nan 8.150 nan 0.000 0.482 30 Q N -0.210 119.743 119.800 0.256 0.000 2.323 30 Q HA 0.445 4.784 4.340 -0.000 0.000 0.257 30 Q C -1.480 174.671 176.000 0.250 0.000 1.022 30 Q CA 0.022 55.977 55.803 0.253 0.000 0.919 30 Q CB 0.561 29.402 28.738 0.173 0.000 1.220 30 Q HN 0.452 nan 8.270 nan 0.000 0.427 31 F N 1.508 121.500 119.950 0.070 0.000 2.538 31 F HA 0.474 5.001 4.527 -0.000 0.000 0.325 31 F C 0.099 175.838 175.800 -0.102 0.000 1.066 31 F CA -0.834 57.133 58.000 -0.055 0.000 0.946 31 F CB 1.625 40.488 39.000 -0.229 0.000 1.199 31 F HN 0.164 nan 8.300 nan 0.000 0.473 32 K N 2.596 122.968 120.400 -0.047 0.000 2.426 32 K HA 0.539 4.859 4.320 -0.000 0.000 0.254 32 K C -1.661 174.808 176.600 -0.219 0.000 0.936 32 K CA -0.548 55.709 56.287 -0.051 0.000 0.801 32 K CB 1.906 34.421 32.500 0.025 0.000 1.139 32 K HN 0.302 nan 8.250 nan 0.000 0.424 33 F N 1.466 121.561 119.950 0.241 0.000 2.507 33 F HA 0.568 5.095 4.527 -0.000 0.000 0.327 33 F C 0.454 176.348 175.800 0.156 0.000 1.068 33 F CA -0.746 57.382 58.000 0.213 0.000 0.965 33 F CB 1.563 40.650 39.000 0.146 0.000 1.192 33 F HN 0.206 nan 8.300 nan 0.000 0.476 34 R N 0.986 121.688 120.500 0.337 0.000 2.808 34 R HA 0.928 5.268 4.340 -0.000 0.000 0.272 34 R C -1.486 174.924 176.300 0.183 0.000 0.995 34 R CA -1.342 54.884 56.100 0.210 0.000 0.917 34 R CB 2.412 32.813 30.300 0.168 0.000 1.217 34 R HN 0.763 nan 8.270 nan 0.000 0.471 35 A N 0.422 123.321 122.820 0.131 0.000 2.587 35 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 35 A C -0.942 176.694 177.584 0.086 0.000 1.087 35 A CA -0.714 51.391 52.037 0.112 0.000 0.692 35 A CB 2.020 21.074 19.000 0.089 0.000 1.291 35 A HN 0.703 nan 8.150 nan 0.000 0.407 36 T N -0.474 114.130 114.554 0.082 0.000 2.916 36 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 36 T C -0.879 173.857 174.700 0.060 0.000 1.055 36 T CA -0.850 61.288 62.100 0.064 0.000 1.009 36 T CB 1.874 70.777 68.868 0.058 0.000 1.118 36 T HN 0.753 nan 8.240 nan 0.000 0.497 37 N N 0.977 119.707 118.700 0.050 0.000 2.336 37 N HA 0.247 4.987 4.740 -0.000 0.000 0.290 37 N C -1.781 173.763 175.510 0.057 0.000 1.058 37 N CA -0.367 52.712 53.050 0.049 0.000 0.865 37 N CB 2.839 41.350 38.487 0.040 0.000 1.581 37 N HN 0.869 nan 8.380 nan 0.000 0.480 38 Q N 2.986 122.818 119.800 0.054 0.000 2.331 38 Q HA 0.259 4.598 4.340 -0.000 0.000 0.267 38 Q C -0.764 175.296 176.000 0.101 0.000 1.006 38 Q CA -0.788 55.058 55.803 0.071 0.000 0.818 38 Q CB 1.636 30.390 28.738 0.027 0.000 1.276 38 Q HN 0.572 nan 8.270 nan 0.000 0.450 42 G N 1.044 110.082 108.800 0.396 0.000 2.582 42 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.288 42 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.288 42 G C 1.494 176.668 174.900 0.457 0.000 1.247 42 G CA 1.363 46.694 45.100 0.385 0.000 0.972 42 G HN 2.303 nan 8.290 nan 0.000 0.557 43 T N -2.139 112.584 114.554 0.281 0.000 3.194 43 T HA 0.192 4.542 4.350 -0.000 0.000 0.251 43 T C 0.788 175.654 174.700 0.278 0.000 1.132 43 T CA 1.370 63.611 62.100 0.234 0.000 1.028 43 T CB -0.282 68.664 68.868 0.131 0.000 0.976 43 T HN 0.850 nan 8.240 nan 0.000 0.535 44 H N 1.726 120.902 119.070 0.177 0.000 2.517 44 H HA 0.488 5.044 4.556 -0.000 0.000 0.317 44 H C -0.410 175.009 175.328 0.153 0.000 1.080 44 H CA -0.896 55.221 56.048 0.115 0.000 1.301 44 H CB 0.573 30.359 29.762 0.041 0.000 1.425 44 H HN 0.539 nan 8.280 nan 0.000 0.471 45 N N 2.989 121.757 118.700 0.113 0.000 2.647 45 N HA 0.227 4.967 4.740 -0.000 0.000 0.266 45 N C -1.855 173.633 175.510 -0.037 0.000 1.373 45 N CA -0.951 52.093 53.050 -0.010 0.000 0.807 45 N CB 2.022 40.602 38.487 0.156 0.000 1.513 45 N HN 0.525 nan 8.380 nan 0.000 0.505 46 Q N -0.406 119.369 119.800 -0.040 0.000 2.304 46 Q HA 0.712 5.052 4.340 -0.000 0.000 0.270 46 Q C -1.452 174.572 176.000 0.040 0.000 1.035 46 Q CA -1.052 54.754 55.803 0.005 0.000 0.781 46 Q CB 2.446 31.163 28.738 -0.035 0.000 1.261 46 Q HN 0.805 nan 8.270 nan 0.000 0.444 47 A N 1.936 124.806 122.820 0.083 0.000 2.312 47 A HA 0.804 5.123 4.320 -0.000 0.000 0.326 47 A C -0.543 177.151 177.584 0.182 0.000 1.172 47 A CA -0.341 51.762 52.037 0.110 0.000 0.821 47 A CB 1.277 20.320 19.000 0.072 0.000 1.166 47 A HN 0.568 nan 8.150 nan 0.000 0.493 48 T N 3.040 117.683 114.554 0.149 0.000 2.841 48 T HA 0.498 4.847 4.350 -0.000 0.000 0.285 48 T C -0.515 174.292 174.700 0.178 0.000 0.991 48 T CA -0.250 61.937 62.100 0.145 0.000 0.966 48 T CB 0.739 69.655 68.868 0.079 0.000 0.962 48 T HN 0.413 nan 8.240 nan 0.000 0.438 49 I N 3.324 124.032 120.570 0.229 0.000 2.377 49 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 49 I C 0.602 176.829 176.117 0.183 0.000 0.987 49 I CA -0.380 61.057 61.300 0.229 0.000 1.185 49 I CB 1.729 39.911 38.000 0.303 0.000 1.341 49 I HN 0.719 nan 8.210 nan 0.000 0.455 50 K N 3.293 123.804 120.400 0.185 0.000 2.774 50 K HA 0.108 4.427 4.320 -0.000 0.000 0.242 50 K C -0.554 176.176 176.600 0.215 0.000 1.832 50 K CA -0.257 56.129 56.287 0.165 0.000 1.017 50 K CB 0.530 33.096 32.500 0.110 0.000 2.161 50 K HN 0.718 nan 8.250 nan 0.000 0.378 51 D N 1.155 121.664 120.400 0.182 0.000 2.312 51 D HA 0.258 4.898 4.640 -0.000 0.000 0.248 51 D C -0.014 176.465 176.300 0.298 0.000 1.086 51 D CA -0.187 53.909 54.000 0.161 0.000 0.948 51 D CB 1.055 41.892 40.800 0.062 0.000 1.162 51 D HN 0.168 nan 8.370 nan 0.000 0.446 52 F N -1.878 118.131 119.950 0.097 0.000 2.692 52 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 52 F C -1.895 173.906 175.800 0.002 0.000 1.123 52 F CA -1.612 56.425 58.000 0.062 0.000 0.961 52 F CB 1.404 40.474 39.000 0.116 0.000 1.383 52 F HN 0.320 nan 8.300 nan 0.000 0.483 53 Y N 0.432 120.667 120.300 -0.108 0.000 2.409 53 Y HA 0.807 5.357 4.550 -0.000 0.000 0.343 53 Y C -0.445 175.214 175.900 -0.403 0.000 0.973 53 Y CA -0.593 57.333 58.100 -0.290 0.000 1.064 53 Y CB 1.989 40.320 38.460 -0.214 0.000 1.207 53 Y HN 1.123 nan 8.280 nan 0.000 0.452 54 G N 2.064 110.096 108.800 -1.281 0.000 2.519 54 G HA2 0.512 4.472 3.960 -0.000 0.000 0.292 54 G HA3 0.512 4.472 3.960 -0.000 0.000 0.292 54 G C -0.623 173.550 174.900 -1.212 0.000 1.507 54 G CA -0.351 43.666 45.100 -1.805 0.000 0.806 54 G HN 1.510 nan 8.290 nan 0.000 0.523 55 A N -0.968 121.327 122.820 -0.876 0.000 2.687 55 A HA 0.022 4.342 4.320 -0.000 0.000 0.299 55 A C 1.577 178.936 177.584 -0.375 0.000 1.497 55 A CA 1.380 53.207 52.037 -0.349 0.000 0.751 55 A CB -2.026 16.884 19.000 -0.151 0.000 1.048 55 A HN 2.619 nan 8.150 nan 0.000 0.464 56 C N -3.762 115.267 119.300 -0.452 0.000 4.331 56 C HA 0.096 4.556 4.460 -0.000 0.000 0.293 56 C C 1.197 175.989 174.990 -0.330 0.000 1.436 56 C CA 1.301 60.162 59.018 -0.261 0.000 1.993 56 C CB -2.491 25.205 27.740 -0.075 0.000 1.266 56 C HN 2.572 nan 8.230 nan 0.000 0.795 57 A N -0.631 121.734 122.820 -0.760 0.000 2.589 57 A HA 0.687 5.006 4.320 -0.000 0.000 0.296 57 A C -0.660 176.563 177.584 -0.603 0.000 1.062 57 A CA -0.286 51.479 52.037 -0.454 0.000 0.686 57 A CB 0.735 19.569 19.000 -0.276 0.000 1.282 57 A HN 0.410 nan 8.150 nan 0.000 0.404 58 E N 1.053 121.154 120.200 -0.165 0.000 2.384 58 E HA 0.310 4.660 4.350 -0.000 0.000 0.266 58 E C -0.865 175.540 176.600 -0.326 0.000 1.012 58 E CA 0.404 56.721 56.400 -0.139 0.000 0.901 58 E CB 0.647 30.338 29.700 -0.014 0.000 0.967 58 E HN 0.432 nan 8.360 nan 0.000 0.435 59 D N 3.845 123.923 120.400 -0.537 0.000 2.462 59 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 59 D C -1.065 175.015 176.300 -0.366 0.000 1.122 59 D CA -0.441 53.212 54.000 -0.578 0.000 0.864 59 D CB 0.864 40.993 40.800 -1.119 0.000 1.098 59 D HN 0.417 nan 8.370 nan 0.000 0.541 60 D N 2.229 122.527 120.400 -0.170 0.000 2.772 60 D HA 0.044 4.684 4.640 -0.000 0.000 0.272 60 D C 1.376 177.664 176.300 -0.021 0.000 1.314 60 D CA 0.049 54.010 54.000 -0.065 0.000 0.835 60 D CB 0.402 41.178 40.800 -0.040 0.000 1.080 60 D HN 0.340 nan 8.370 nan 0.000 0.482 61 T N -3.146 111.399 114.554 -0.016 0.000 3.067 61 T HA 0.186 4.535 4.350 -0.000 0.000 0.257 61 T C 1.065 175.796 174.700 0.052 0.000 1.105 61 T CA -0.049 62.060 62.100 0.016 0.000 1.104 61 T CB 0.196 69.073 68.868 0.016 0.000 0.925 61 T HN -0.022 nan 8.240 nan 0.000 0.498 62 R N 1.537 122.091 120.500 0.089 0.000 2.531 62 R HA 0.634 4.974 4.340 -0.000 0.000 0.273 62 R C 0.368 176.716 176.300 0.080 0.000 1.070 62 R CA -0.532 55.631 56.100 0.105 0.000 1.112 62 R CB 0.350 30.750 30.300 0.167 0.000 1.049 62 R HN 0.354 nan 8.270 nan 0.000 0.508 63 K N 2.687 123.127 120.400 0.065 0.000 2.295 63 K HA 0.217 4.537 4.320 -0.000 0.000 0.270 63 K C -2.065 174.566 176.600 0.052 0.000 1.011 63 K CA -1.474 54.841 56.287 0.046 0.000 0.953 63 K CB -0.643 31.876 32.500 0.031 0.000 0.956 63 K HN 0.461 nan 8.250 nan 0.000 0.477 67 F N 1.603 121.593 119.950 0.066 0.000 2.529 67 F HA 0.573 5.100 4.527 -0.000 0.000 0.320 67 F C 0.160 176.009 175.800 0.082 0.000 1.118 67 F CA -0.583 57.481 58.000 0.107 0.000 0.915 67 F CB 1.907 40.957 39.000 0.083 0.000 1.161 67 F HN 0.418 nan 8.300 nan 0.000 0.445 68 D N 3.949 124.538 120.400 0.316 0.000 2.198 68 D HA 0.505 5.145 4.640 -0.000 0.000 0.245 68 D C -0.818 175.663 176.300 0.302 0.000 1.079 68 D CA -0.190 53.985 54.000 0.292 0.000 0.854 68 D CB 2.239 43.218 40.800 0.299 0.000 1.148 68 D HN 0.287 nan 8.370 nan 0.000 0.456 69 L N 2.450 123.814 121.223 0.235 0.000 2.346 69 L HA 0.420 4.760 4.340 -0.000 0.000 0.276 69 L C 0.207 177.219 176.870 0.237 0.000 1.006 69 L CA -0.304 54.646 54.840 0.182 0.000 0.817 69 L CB 1.921 43.968 42.059 -0.020 0.000 1.272 69 L HN 0.327 nan 8.230 nan 0.000 0.421 70 D N -0.018 120.484 120.400 0.170 0.000 3.966 70 D HA 0.517 5.157 4.640 -0.000 0.000 0.310 70 D C -1.408 174.935 176.300 0.073 0.000 1.536 70 D CA -0.218 53.852 54.000 0.117 0.000 0.980 70 D CB 1.308 42.122 40.800 0.024 0.000 1.397 70 D HN 0.380 nan 8.370 nan 0.000 0.643 71 E N -0.317 119.906 120.200 0.037 0.000 2.407 71 E HA 0.360 4.710 4.350 -0.000 0.000 0.279 71 E C -2.487 174.114 176.600 0.001 0.000 1.012 71 E CA -1.539 54.867 56.400 0.009 0.000 0.800 71 E CB 1.990 31.684 29.700 -0.011 0.000 1.276 71 E HN 0.210 nan 8.360 nan 0.000 0.452 72 P HA 0.183 nan 4.420 nan 0.000 0.274 72 P C -2.108 175.187 177.300 -0.007 0.000 1.256 72 P CA -1.187 61.908 63.100 -0.008 0.000 0.795 72 P CB 0.442 32.137 31.700 -0.010 0.000 1.038 73 P HA -0.147 nan 4.420 nan 0.000 0.216 73 P C 1.718 179.018 177.300 -0.000 0.000 1.153 73 P CA 0.960 64.060 63.100 -0.001 0.000 0.858 73 P CB -0.244 31.456 31.700 -0.000 0.000 0.789 74 V N -0.961 118.950 119.914 -0.005 0.000 2.913 74 V HA -0.100 4.020 4.120 -0.000 0.000 0.260 74 V C 1.523 177.610 176.094 -0.012 0.000 1.098 74 V CA 1.422 63.719 62.300 -0.005 0.000 1.121 74 V CB -0.835 30.984 31.823 -0.006 0.000 0.714 74 V HN 0.031 nan 8.190 nan 0.000 0.487 75 L N -0.054 121.154 121.223 -0.024 0.000 2.928 75 L HA 0.370 4.709 4.340 -0.000 0.000 0.246 75 L C 0.748 177.602 176.870 -0.026 0.000 1.239 75 L CA -0.081 54.730 54.840 -0.048 0.000 1.035 75 L CB 0.169 42.176 42.059 -0.087 0.000 1.360 75 L HN 0.241 nan 8.230 nan 0.000 0.529 76 L N -1.176 120.049 121.223 0.003 0.000 4.800 76 L HA -0.200 4.140 4.340 -0.000 0.000 0.412 76 L C 0.827 177.719 176.870 0.037 0.000 1.063 76 L CA 0.384 55.241 54.840 0.028 0.000 1.114 76 L CB -2.201 39.887 42.059 0.049 0.000 2.089 76 L HN 0.472 nan 8.230 nan 0.000 0.686 77 G N -0.467 108.346 108.800 0.022 0.000 2.795 77 G HA2 0.700 4.660 3.960 -0.000 0.000 0.267 77 G HA3 0.700 4.660 3.960 -0.000 0.000 0.267 77 G C 0.341 175.246 174.900 0.008 0.000 1.362 77 G CA -0.058 45.057 45.100 0.025 0.000 1.048 77 G HN 0.137 nan 8.290 nan 0.000 0.547 78 E N 0.323 120.517 120.200 -0.010 0.000 2.921 78 E HA 0.112 4.462 4.350 -0.000 0.000 0.203 78 E C -0.293 176.284 176.600 -0.039 0.000 0.975 78 E CA -0.634 55.753 56.400 -0.022 0.000 1.225 78 E CB 0.265 29.950 29.700 -0.024 0.000 1.048 78 E HN 0.446 nan 8.360 nan 0.000 0.477 79 N N 1.371 120.050 118.700 -0.034 0.000 2.740 79 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 79 N C 0.197 175.667 175.510 -0.067 0.000 1.062 79 N CA 0.534 53.563 53.050 -0.035 0.000 0.704 79 N CB -1.165 37.308 38.487 -0.024 0.000 0.968 79 N HN 0.314 nan 8.380 nan 0.000 0.547 80 R N 0.124 120.547 120.500 -0.128 0.000 2.363 80 R HA 0.360 4.700 4.340 -0.000 0.000 0.236 80 R C 1.222 177.429 176.300 -0.155 0.000 0.966 80 R CA 0.562 56.509 56.100 -0.255 0.000 1.100 80 R CB 0.416 30.340 30.300 -0.628 0.000 1.125 80 R HN 0.382 nan 8.270 nan 0.000 0.514 81 G N -0.619 108.169 108.800 -0.020 0.000 2.350 81 G HA2 0.303 4.263 3.960 -0.000 0.000 0.305 81 G HA3 0.303 4.263 3.960 -0.000 0.000 0.305 81 G C -1.286 173.688 174.900 0.123 0.000 1.479 81 G CA -0.611 44.547 45.100 0.096 0.000 0.949 81 G HN 0.158 nan 8.290 nan 0.000 0.651 82 A N 0.213 123.134 122.820 0.169 0.000 2.429 82 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 82 A C 0.824 178.561 177.584 0.254 0.000 1.088 82 A CA 0.635 52.749 52.037 0.127 0.000 0.784 82 A CB 0.043 19.011 19.000 -0.053 0.000 1.038 82 A HN 2.007 nan 8.150 nan 0.000 0.501 83 N N 0.279 119.079 118.700 0.167 0.000 2.476 83 N HA 0.399 5.139 4.740 -0.000 0.000 0.275 83 N C -2.568 173.072 175.510 0.217 0.000 1.190 83 N CA -2.058 51.081 53.050 0.148 0.000 0.977 83 N CB 0.306 38.820 38.487 0.044 0.000 1.200 83 N HN 0.112 nan 8.380 nan 0.000 0.515 84 P HA -0.157 nan 4.420 nan 0.000 0.216 84 P C 1.345 178.717 177.300 0.121 0.000 1.150 84 P CA 1.477 64.633 63.100 0.094 0.000 0.837 84 P CB 0.043 31.748 31.700 0.010 0.000 0.786 85 V N -2.526 117.427 119.914 0.066 0.000 2.667 85 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 85 V C 1.920 178.135 176.094 0.202 0.000 1.065 85 V CA 1.451 63.808 62.300 0.095 0.000 1.083 85 V CB -1.494 30.251 31.823 -0.130 0.000 0.692 85 V HN 0.058 nan 8.190 nan 0.000 0.468 86 E N -0.297 119.988 120.200 0.141 0.000 2.072 86 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 86 E C 2.048 178.670 176.600 0.037 0.000 0.985 86 E CA 1.728 58.176 56.400 0.082 0.000 0.801 86 E CB -0.362 29.351 29.700 0.022 0.000 0.750 86 E HN 0.727 nan 8.360 nan 0.000 0.452 87 Y N 0.843 121.135 120.300 -0.013 0.000 2.256 87 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 87 Y C 2.236 178.098 175.900 -0.064 0.000 1.155 87 Y CA 1.088 59.153 58.100 -0.060 0.000 1.203 87 Y CB -0.170 38.245 38.460 -0.075 0.000 0.980 87 Y HN 0.088 nan 8.280 nan 0.000 0.530 88 L N -0.547 120.761 121.223 0.142 0.000 2.046 88 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 88 L C 1.986 178.857 176.870 0.001 0.000 1.077 88 L CA 1.396 56.288 54.840 0.087 0.000 0.747 88 L CB -0.367 41.792 42.059 0.167 0.000 0.896 88 L HN 0.212 nan 8.230 nan 0.000 0.432 89 L N -1.339 119.875 121.223 -0.015 0.000 2.083 89 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 89 L C 2.492 179.183 176.870 -0.298 0.000 1.083 89 L CA 0.920 55.667 54.840 -0.154 0.000 0.752 89 L CB -0.787 41.205 42.059 -0.111 0.000 0.899 89 L HN 0.136 nan 8.230 nan 0.000 0.433 90 V N 0.413 120.195 119.914 -0.221 0.000 2.287 90 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 90 V C 2.842 178.810 176.094 -0.209 0.000 1.053 90 V CA 1.994 64.144 62.300 -0.248 0.000 1.027 90 V CB -0.965 30.712 31.823 -0.242 0.000 0.646 90 V HN 0.503 nan 8.190 nan 0.000 0.447 91 A N -0.219 122.519 122.820 -0.136 0.000 1.883 91 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 91 A C 2.187 179.711 177.584 -0.100 0.000 1.186 91 A CA 2.262 54.236 52.037 -0.105 0.000 0.624 91 A CB -0.677 18.284 19.000 -0.066 0.000 0.822 91 A HN 0.463 nan 8.150 nan 0.000 0.444 92 L N 0.836 121.995 121.223 -0.106 0.000 2.042 92 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 92 L C 2.786 179.620 176.870 -0.061 0.000 1.076 92 L CA 2.869 57.684 54.840 -0.043 0.000 0.749 92 L CB -0.676 41.375 42.059 -0.013 0.000 0.893 92 L HN 0.537 nan 8.230 nan 0.000 0.432 93 S N -1.051 114.434 115.700 -0.359 0.000 2.368 93 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 93 S C 2.133 176.693 174.600 -0.067 0.000 1.030 93 S CA 0.916 58.859 58.200 -0.429 0.000 0.999 93 S CB -1.590 61.027 63.200 -0.972 0.000 0.844 93 S HN 0.490 nan 8.310 nan 0.000 0.459 94 G N 0.135 108.880 108.800 -0.093 0.000 2.408 94 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 94 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 94 G C 1.761 176.671 174.900 0.018 0.000 1.150 94 G CA 0.832 45.915 45.100 -0.028 0.000 0.776 94 G HN 0.628 nan 8.290 nan 0.000 0.542 95 C N 0.019 119.328 119.300 0.016 0.000 2.476 95 C HA 0.201 4.661 4.460 -0.000 0.000 0.278 95 C C 2.935 177.980 174.990 0.092 0.000 1.274 95 C CA 0.628 59.666 59.018 0.034 0.000 1.713 95 C CB -1.062 26.692 27.740 0.024 0.000 2.039 95 C HN 0.416 nan 8.230 nan 0.000 0.484 96 L N 0.320 121.641 121.223 0.164 0.000 2.046 96 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 96 L C 2.733 179.721 176.870 0.196 0.000 1.077 96 L CA 2.084 57.048 54.840 0.207 0.000 0.747 96 L CB -0.936 41.366 42.059 0.404 0.000 0.896 96 L HN 0.385 nan 8.230 nan 0.000 0.432 97 T N -1.485 113.245 114.554 0.294 0.000 2.737 97 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 97 T C 1.895 176.660 174.700 0.108 0.000 1.038 97 T CA 1.911 64.167 62.100 0.260 0.000 1.144 97 T CB -0.261 68.767 68.868 0.268 0.000 0.866 97 T HN 0.319 nan 8.240 nan 0.000 0.434 98 T N 1.802 116.401 114.554 0.076 0.000 2.777 98 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 98 T C 2.442 177.165 174.700 0.038 0.000 1.040 98 T CA 1.259 63.379 62.100 0.034 0.000 1.141 98 T CB -0.391 68.480 68.868 0.006 0.000 0.868 98 T HN 0.274 nan 8.240 nan 0.000 0.444 99 S N 1.223 116.964 115.700 0.069 0.000 2.359 99 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 99 S C 1.939 176.631 174.600 0.152 0.000 1.035 99 S CA 0.934 59.221 58.200 0.145 0.000 1.018 99 S CB -0.527 62.740 63.200 0.111 0.000 0.876 99 S HN 0.382 nan 8.310 nan 0.000 0.448 100 L N 1.259 122.488 121.223 0.010 0.000 1.994 100 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 100 L C 2.193 179.058 176.870 -0.008 0.000 1.071 100 L CA 1.358 56.158 54.840 -0.067 0.000 0.745 100 L CB -0.318 41.584 42.059 -0.261 0.000 0.892 100 L HN 0.150 nan 8.230 nan 0.000 0.431 101 V N 0.004 119.917 119.914 -0.002 0.000 2.358 101 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 101 V C 2.733 178.816 176.094 -0.019 0.000 1.047 101 V CA 1.684 63.982 62.300 -0.003 0.000 1.035 101 V CB -0.823 31.005 31.823 0.010 0.000 0.658 101 V HN 0.598 nan 8.190 nan 0.000 0.452 102 A N -0.879 121.920 122.820 -0.036 0.000 1.898 102 A HA -0.229 4.090 4.320 -0.000 0.000 0.216 102 A C 1.977 179.443 177.584 -0.197 0.000 1.181 102 A CA 1.940 53.903 52.037 -0.124 0.000 0.620 102 A CB -0.760 18.135 19.000 -0.175 0.000 0.819 102 A HN 0.684 nan 8.150 nan 0.000 0.442 103 H N -0.472 118.560 119.070 -0.063 0.000 2.423 103 H HA 0.133 4.689 4.556 -0.000 0.000 0.297 103 H C 2.413 177.709 175.328 -0.053 0.000 1.075 103 H CA 1.310 57.316 56.048 -0.069 0.000 1.342 103 H CB -0.059 29.674 29.762 -0.047 0.000 1.395 103 H HN 0.523 nan 8.280 nan 0.000 0.530 104 A N 0.984 123.830 122.820 0.044 0.000 1.877 104 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 104 A C 2.544 180.120 177.584 -0.013 0.000 1.186 104 A CA 1.657 53.699 52.037 0.008 0.000 0.620 104 A CB -1.193 17.804 19.000 -0.005 0.000 0.822 104 A HN 0.472 nan 8.150 nan 0.000 0.443 105 A N -0.081 122.720 122.820 -0.032 0.000 1.883 105 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 105 A C 2.514 180.069 177.584 -0.050 0.000 1.186 105 A CA 2.411 54.423 52.037 -0.041 0.000 0.624 105 A CB -1.139 17.829 19.000 -0.053 0.000 0.822 105 A HN 1.204 nan 8.150 nan 0.000 0.444 106 A N -0.583 122.191 122.820 -0.076 0.000 2.019 106 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 106 A C 2.129 179.688 177.584 -0.041 0.000 1.164 106 A CA 1.523 53.513 52.037 -0.078 0.000 0.644 106 A CB -0.368 18.553 19.000 -0.132 0.000 0.805 106 A HN 0.565 nan 8.150 nan 0.000 0.449 107 R N -1.614 118.872 120.500 -0.023 0.000 2.317 107 R HA 0.250 4.590 4.340 -0.000 0.000 0.208 107 R C 1.139 177.432 176.300 -0.011 0.000 0.914 107 R CA 0.485 56.579 56.100 -0.010 0.000 1.060 107 R CB 0.049 30.351 30.300 0.004 0.000 1.015 107 R HN 0.635 nan 8.270 nan 0.000 0.498 108 G N 1.620 110.411 108.800 -0.016 0.000 2.143 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 108 G C 0.075 174.970 174.900 -0.009 0.000 0.991 108 G CA -0.199 44.893 45.100 -0.013 0.000 0.689 108 G HN 0.262 nan 8.290 nan 0.000 0.522 109 I N 1.616 122.181 120.570 -0.009 0.000 2.291 109 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 109 I C 0.938 177.051 176.117 -0.006 0.000 1.050 109 I CA -0.289 61.007 61.300 -0.006 0.000 1.245 109 I CB 1.308 39.305 38.000 -0.006 0.000 1.405 109 I HN 0.299 nan 8.210 nan 0.000 0.478 110 A N 8.206 131.023 122.820 -0.004 0.000 2.363 110 A HA 0.708 5.028 4.320 -0.000 0.000 0.270 110 A C -0.417 177.168 177.584 0.001 0.000 1.121 110 A CA -0.217 51.819 52.037 -0.002 0.000 0.800 110 A CB 0.329 19.328 19.000 -0.001 0.000 1.052 110 A HN 0.711 nan 8.150 nan 0.000 0.493 111 L N 2.772 123.998 121.223 0.004 0.000 2.365 111 L HA 0.474 4.814 4.340 -0.000 0.000 0.273 111 L C 1.177 178.056 176.870 0.014 0.000 1.000 111 L CA -0.627 54.220 54.840 0.010 0.000 0.819 111 L CB 1.985 44.051 42.059 0.013 0.000 1.284 111 L HN 0.906 nan 8.230 nan 0.000 0.418 112 R N 1.410 121.921 120.500 0.017 0.000 2.127 112 R HA 0.221 4.561 4.340 -0.000 0.000 0.217 112 R C 0.544 176.858 176.300 0.024 0.000 1.074 112 R CA 0.554 56.665 56.100 0.018 0.000 0.991 112 R CB 0.353 30.662 30.300 0.016 0.000 0.895 112 R HN 0.807 nan 8.270 nan 0.000 0.450 113 G N -0.504 108.316 108.800 0.033 0.000 2.703 113 G HA2 0.467 4.427 3.960 -0.000 0.000 0.294 113 G HA3 0.467 4.427 3.960 -0.000 0.000 0.294 113 G C -1.730 173.209 174.900 0.065 0.000 1.451 113 G CA -0.452 44.673 45.100 0.043 0.000 0.869 113 G HN -0.074 nan 8.290 nan 0.000 0.516 114 V N 1.250 121.216 119.914 0.086 0.000 2.733 114 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 114 V C -0.376 175.802 176.094 0.139 0.000 1.084 114 V CA -0.863 61.524 62.300 0.146 0.000 0.905 114 V CB 1.919 33.848 31.823 0.177 0.000 1.010 114 V HN 1.158 nan 8.190 nan 0.000 0.424 115 K N 2.257 122.740 120.400 0.138 0.000 2.509 115 K HA 0.950 5.270 4.320 -0.000 0.000 0.266 115 K C -1.074 175.479 176.600 -0.078 0.000 0.987 115 K CA -0.648 55.668 56.287 0.048 0.000 0.868 115 K CB 2.628 35.142 32.500 0.024 0.000 1.421 115 K HN 0.720 nan 8.250 nan 0.000 0.444 116 S N 0.060 115.652 115.700 -0.181 0.000 2.570 116 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 116 S C -1.240 173.248 174.600 -0.187 0.000 1.149 116 S CA -1.217 56.715 58.200 -0.446 0.000 0.837 116 S CB 1.614 64.125 63.200 -1.149 0.000 1.124 116 S HN 0.938 nan 8.310 nan 0.000 0.465 117 R N -0.218 120.082 120.500 -0.332 0.000 2.795 117 R HA 0.776 5.116 4.340 -0.000 0.000 0.275 117 R C -2.095 173.940 176.300 -0.442 0.000 0.981 117 R CA -0.907 55.106 56.100 -0.146 0.000 0.917 117 R CB 0.962 31.226 30.300 -0.061 0.000 1.202 117 R HN 0.664 nan 8.270 nan 0.000 0.469 118 Y N -0.270 120.004 120.300 -0.042 0.000 2.442 118 Y HA 0.474 5.024 4.550 -0.000 0.000 0.344 118 Y C -0.534 175.353 175.900 -0.021 0.000 0.976 118 Y CA -0.890 57.184 58.100 -0.044 0.000 1.040 118 Y CB 2.766 41.178 38.460 -0.080 0.000 1.228 118 Y HN 0.756 nan 8.280 nan 0.000 0.451 119 E N 1.121 121.366 120.200 0.075 0.000 2.321 119 E HA 0.703 5.053 4.350 -0.000 0.000 0.278 119 E C -1.259 175.341 176.600 0.000 0.000 0.902 119 E CA -0.721 55.714 56.400 0.058 0.000 0.758 119 E CB 1.973 31.710 29.700 0.062 0.000 1.213 119 E HN 0.895 nan 8.360 nan 0.000 0.426 120 G N 2.841 111.645 108.800 0.007 0.000 2.571 120 G HA2 0.427 4.387 3.960 -0.000 0.000 0.304 120 G HA3 0.427 4.387 3.960 -0.000 0.000 0.304 120 G C -1.256 173.818 174.900 0.290 0.000 1.314 120 G CA -0.686 44.406 45.100 -0.012 0.000 0.975 120 G HN 0.593 nan 8.290 nan 0.000 0.485 121 D N 0.089 120.657 120.400 0.280 0.000 2.252 121 D HA 0.631 5.270 4.640 -0.000 0.000 0.245 121 D C -0.889 175.534 176.300 0.204 0.000 1.009 121 D CA -0.612 53.514 54.000 0.209 0.000 0.870 121 D CB 2.906 43.774 40.800 0.113 0.000 1.251 121 D HN 0.389 nan 8.370 nan 0.000 0.460 122 I N 0.230 120.847 120.570 0.078 0.000 2.752 122 I HA 0.178 4.348 4.170 -0.000 0.000 0.295 122 I C -1.929 174.183 176.117 -0.007 0.000 1.219 122 I CA -0.732 60.563 61.300 -0.008 0.000 1.030 122 I CB 2.508 40.403 38.000 -0.176 0.000 1.259 122 I HN 0.288 nan 8.210 nan 0.000 0.423 123 D N 6.311 126.712 120.400 0.001 0.000 2.373 123 D HA 0.153 4.793 4.640 -0.000 0.000 0.227 123 D C 0.536 176.847 176.300 0.017 0.000 1.091 123 D CA -0.342 53.665 54.000 0.012 0.000 0.840 123 D CB 1.811 42.623 40.800 0.021 0.000 1.060 123 D HN 0.545 nan 8.370 nan 0.000 0.502 124 L N 4.921 126.155 121.223 0.019 0.000 2.353 124 L HA -0.025 4.315 4.340 -0.000 0.000 0.220 124 L C 2.009 178.939 176.870 0.100 0.000 1.133 124 L CA 1.362 56.233 54.840 0.051 0.000 0.798 124 L CB -0.236 41.839 42.059 0.027 0.000 0.922 124 L HN 0.381 nan 8.230 nan 0.000 0.445 125 R N -0.902 119.634 120.500 0.061 0.000 2.159 125 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 125 R C 2.206 178.536 176.300 0.051 0.000 1.131 125 R CA 1.074 57.205 56.100 0.051 0.000 0.982 125 R CB -0.837 29.481 30.300 0.030 0.000 0.868 125 R HN 0.554 nan 8.270 nan 0.000 0.453 126 G N 0.777 109.612 108.800 0.059 0.000 2.484 126 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.215 126 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.215 126 G C 1.211 176.152 174.900 0.067 0.000 1.219 126 G CA 0.612 45.743 45.100 0.050 0.000 0.791 126 G HN 0.318 nan 8.290 nan 0.000 0.550 127 F N 1.266 121.196 119.950 -0.034 0.000 2.120 127 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 127 F C 2.215 178.000 175.800 -0.027 0.000 1.095 127 F CA 1.362 59.342 58.000 -0.034 0.000 1.249 127 F CB -0.100 38.876 39.000 -0.041 0.000 0.995 127 F HN 0.033 nan 8.300 nan 0.000 0.480 128 L N 0.063 121.327 121.223 0.067 0.000 2.610 128 L HA 0.170 4.510 4.340 -0.000 0.000 0.232 128 L C 1.686 178.505 176.870 -0.086 0.000 1.149 128 L CA 0.599 55.424 54.840 -0.025 0.000 0.872 128 L CB -1.083 41.039 42.059 0.106 0.000 0.992 128 L HN 0.459 nan 8.230 nan 0.000 0.447 129 G N 0.328 109.077 108.800 -0.085 0.000 2.176 129 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 129 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 129 G C 0.650 175.527 174.900 -0.038 0.000 1.024 129 G CA 0.283 45.338 45.100 -0.074 0.000 0.755 129 G HN 0.372 nan 8.290 nan 0.000 0.507 130 L N -0.274 120.940 121.223 -0.015 0.000 2.567 130 L HA 0.413 4.753 4.340 -0.000 0.000 0.225 130 L C 1.261 178.130 176.870 -0.003 0.000 1.119 130 L CA 0.971 55.808 54.840 -0.005 0.000 0.871 130 L CB 0.520 42.584 42.059 0.008 0.000 1.036 130 L HN 0.361 nan 8.230 nan 0.000 0.459 131 S N -0.857 114.841 115.700 -0.003 0.000 2.566 131 S HA 0.239 4.709 4.470 -0.000 0.000 0.273 131 S C 0.365 174.962 174.600 -0.005 0.000 1.157 131 S CA -0.612 57.587 58.200 -0.002 0.000 0.938 131 S CB 1.419 64.621 63.200 0.005 0.000 1.087 131 S HN 0.041 nan 8.310 nan 0.000 0.474 132 E N 2.541 122.737 120.200 -0.007 0.000 2.481 132 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 132 E C 0.476 177.074 176.600 -0.003 0.000 1.047 132 E CA 0.628 57.024 56.400 -0.008 0.000 0.867 132 E CB 0.303 29.997 29.700 -0.010 0.000 0.858 132 E HN 0.653 nan 8.360 nan 0.000 0.513 133 E N -0.293 119.907 120.200 0.000 0.000 2.415 133 E HA 0.051 4.401 4.350 -0.000 0.000 0.197 133 E C 0.232 176.837 176.600 0.007 0.000 1.007 133 E CA 0.030 56.431 56.400 0.003 0.000 0.890 133 E CB 0.647 30.349 29.700 0.004 0.000 0.891 133 E HN -0.116 nan 8.360 nan 0.000 0.496 134 V N 3.667 123.586 119.914 0.009 0.000 2.530 134 V HA 0.167 4.287 4.120 -0.000 0.000 0.282 134 V C -2.182 173.921 176.094 0.015 0.000 1.048 134 V CA -1.876 60.432 62.300 0.014 0.000 0.997 134 V CB 0.744 32.577 31.823 0.016 0.000 0.987 134 V HN 0.040 nan 8.190 nan 0.000 0.477 135 P HA 0.066 nan 4.420 nan 0.000 0.265 135 P C 0.799 178.112 177.300 0.021 0.000 1.193 135 P CA 0.125 63.237 63.100 0.020 0.000 0.765 135 P CB 0.681 32.398 31.700 0.028 0.000 0.823 136 V N 2.680 122.606 119.914 0.020 0.000 2.488 136 V HA -0.006 4.114 4.120 -0.000 0.000 0.246 136 V C 1.665 177.764 176.094 0.008 0.000 1.046 136 V CA 2.075 64.391 62.300 0.027 0.000 1.053 136 V CB -1.132 30.708 31.823 0.028 0.000 0.679 136 V HN 0.727 nan 8.190 nan 0.000 0.458 137 G N -2.274 106.529 108.800 0.006 0.000 2.516 137 G HA2 0.261 4.220 3.960 -0.000 0.000 0.276 137 G HA3 0.261 4.220 3.960 -0.000 0.000 0.276 137 G C -0.807 174.088 174.900 -0.008 0.000 1.390 137 G CA -0.429 44.664 45.100 -0.011 0.000 1.050 137 G HN 0.195 nan 8.290 nan 0.000 0.519 138 Y N -0.336 119.971 120.300 0.012 0.000 2.702 138 Y HA 0.058 4.608 4.550 -0.000 0.000 0.336 138 Y C 2.061 177.965 175.900 0.007 0.000 1.235 138 Y CA 0.578 58.684 58.100 0.010 0.000 1.492 138 Y CB 0.751 39.215 38.460 0.007 0.000 1.308 138 Y HN 0.555 nan 8.280 nan 0.000 0.589 139 R N 1.248 121.862 120.500 0.191 0.000 2.073 139 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 139 R C -0.113 176.239 176.300 0.085 0.000 1.120 139 R CA 1.369 57.533 56.100 0.107 0.000 0.967 139 R CB 0.322 30.672 30.300 0.083 0.000 0.862 139 R HN 0.851 nan 8.270 nan 0.000 0.436 140 E N -0.583 119.673 120.200 0.094 0.000 2.388 140 E HA 0.286 4.635 4.350 -0.000 0.000 0.280 140 E C -1.700 174.883 176.600 -0.028 0.000 1.019 140 E CA -0.582 55.833 56.400 0.025 0.000 0.806 140 E CB 1.548 31.260 29.700 0.019 0.000 1.246 140 E HN 0.092 nan 8.360 nan 0.000 0.443 141 I N 2.665 123.176 120.570 -0.098 0.000 2.509 141 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 141 I C -0.450 175.618 176.117 -0.083 0.000 1.020 141 I CA -0.728 60.478 61.300 -0.157 0.000 1.088 141 I CB 1.889 39.735 38.000 -0.257 0.000 1.267 141 I HN 0.304 nan 8.210 nan 0.000 0.430 142 R N 4.812 125.271 120.500 -0.068 0.000 2.534 142 R HA 0.777 5.117 4.340 -0.000 0.000 0.301 142 R C -1.502 174.701 176.300 -0.162 0.000 0.961 142 R CA -0.790 55.254 56.100 -0.093 0.000 0.871 142 R CB 2.610 32.910 30.300 -0.001 0.000 1.170 142 R HN 0.298 nan 8.270 nan 0.000 0.446 143 V N 3.662 123.381 119.914 -0.325 0.000 2.588 143 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 143 V C -1.080 174.679 176.094 -0.558 0.000 1.042 143 V CA -0.798 61.203 62.300 -0.498 0.000 0.877 143 V CB 1.759 33.320 31.823 -0.436 0.000 0.996 143 V HN 0.561 nan 8.190 nan 0.000 0.425 144 F N 3.787 123.502 119.950 -0.393 0.000 2.477 144 F HA 0.651 5.178 4.527 -0.000 0.000 0.335 144 F C -0.388 175.224 175.800 -0.314 0.000 1.130 144 F CA -0.472 57.394 58.000 -0.223 0.000 0.948 144 F CB 1.619 40.521 39.000 -0.162 0.000 1.154 144 F HN 0.294 nan 8.300 nan 0.000 0.439 145 F N 1.456 121.404 119.950 -0.003 0.000 2.421 145 F HA 0.524 5.051 4.527 -0.000 0.000 0.337 145 F C 0.300 176.121 175.800 0.036 0.000 1.105 145 F CA -0.337 57.663 58.000 0.000 0.000 1.049 145 F CB 1.752 40.736 39.000 -0.027 0.000 1.139 145 F HN 0.233 nan 8.300 nan 0.000 0.479 146 S N 4.631 120.446 115.700 0.193 0.000 2.498 146 S HA 0.654 5.124 4.470 -0.000 0.000 0.317 146 S C -0.604 174.089 174.600 0.154 0.000 1.090 146 S CA -0.544 57.738 58.200 0.136 0.000 1.089 146 S CB 0.810 64.052 63.200 0.069 0.000 0.997 146 S HN 0.363 nan 8.310 nan 0.000 0.470 147 I N 2.569 123.209 120.570 0.117 0.000 2.418 147 I HA 0.293 4.462 4.170 -0.000 0.000 0.287 147 I C -0.824 175.326 176.117 0.055 0.000 1.008 147 I CA -0.643 60.711 61.300 0.090 0.000 1.104 147 I CB 1.749 39.787 38.000 0.063 0.000 1.264 147 I HN 0.441 nan 8.210 nan 0.000 0.438 148 D N 6.615 127.044 120.400 0.048 0.000 2.428 148 D HA 0.701 5.341 4.640 -0.000 0.000 0.221 148 D C -0.764 175.551 176.300 0.025 0.000 1.123 148 D CA 0.050 54.069 54.000 0.032 0.000 0.869 148 D CB 1.014 41.832 40.800 0.030 0.000 1.032 148 D HN 0.701 nan 8.370 nan 0.000 0.506 149 A N 3.253 126.084 122.820 0.019 0.000 2.586 149 A HA 0.343 4.663 4.320 -0.000 0.000 0.291 149 A C -0.857 176.732 177.584 0.009 0.000 1.062 149 A CA -0.835 51.209 52.037 0.013 0.000 0.666 149 A CB 1.073 20.079 19.000 0.010 0.000 1.281 149 A HN 0.312 nan 8.150 nan 0.000 0.421 150 D N 1.010 121.413 120.400 0.006 0.000 2.767 150 D HA 0.447 5.087 4.640 -0.000 0.000 0.231 150 D C -0.581 175.721 176.300 0.002 0.000 1.105 150 D CA 0.778 54.780 54.000 0.004 0.000 1.024 150 D CB -0.935 39.867 40.800 0.003 0.000 1.123 150 D HN 0.399 nan 8.370 nan 0.000 0.470 151 L N 0.432 121.657 121.223 0.003 0.000 2.434 151 L HA 0.377 4.717 4.340 -0.000 0.000 0.260 151 L C 0.704 177.575 176.870 0.002 0.000 0.983 151 L CA -1.104 53.736 54.840 0.001 0.000 0.820 151 L CB 2.142 44.200 42.059 -0.002 0.000 1.361 151 L HN 0.003 nan 8.230 nan 0.000 0.410 152 T N -3.789 110.764 114.554 -0.001 0.000 2.788 152 T HA 0.105 4.455 4.350 -0.000 0.000 0.287 152 T C 0.601 175.302 174.700 0.000 0.000 1.007 152 T CA -0.518 61.582 62.100 0.000 0.000 1.005 152 T CB 0.992 69.859 68.868 -0.002 0.000 1.012 152 T HN 0.525 nan 8.240 nan 0.000 0.530 153 D N 1.439 121.841 120.400 0.003 0.000 2.104 153 D HA -0.034 4.606 4.640 -0.000 0.000 0.194 153 D C 2.345 178.642 176.300 -0.005 0.000 0.994 153 D CA 1.827 55.829 54.000 0.004 0.000 0.830 153 D CB -1.001 39.804 40.800 0.008 0.000 0.959 153 D HN 0.818 nan 8.370 nan 0.000 0.452 154 G N 0.389 109.184 108.800 -0.007 0.000 2.422 154 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 154 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 154 G C 1.565 176.454 174.900 -0.019 0.000 1.146 154 G CA 0.579 45.670 45.100 -0.014 0.000 0.769 154 G HN 0.307 nan 8.290 nan 0.000 0.547 155 Q N 0.033 119.824 119.800 -0.015 0.000 2.079 155 Q HA -0.019 4.321 4.340 -0.000 0.000 0.200 155 Q C 2.596 178.581 176.000 -0.026 0.000 0.974 155 Q CA 1.165 56.958 55.803 -0.018 0.000 0.840 155 Q CB -0.094 28.637 28.738 -0.012 0.000 0.898 155 Q HN 0.416 nan 8.270 nan 0.000 0.430 156 K N 0.848 121.234 120.400 -0.022 0.000 2.057 156 K HA -0.176 4.143 4.320 -0.000 0.000 0.207 156 K C 1.932 178.501 176.600 -0.052 0.000 1.049 156 K CA 1.355 57.623 56.287 -0.030 0.000 0.931 156 K CB -0.024 32.472 32.500 -0.008 0.000 0.714 156 K HN 0.230 nan 8.250 nan 0.000 0.440 157 E N 0.671 120.845 120.200 -0.043 0.000 2.110 157 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 157 E C 2.008 178.560 176.600 -0.080 0.000 0.988 157 E CA 1.207 57.571 56.400 -0.059 0.000 0.804 157 E CB 0.043 29.717 29.700 -0.043 0.000 0.745 157 E HN 0.258 nan 8.360 nan 0.000 0.458 158 E N 1.262 121.423 120.200 -0.064 0.000 2.085 158 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 158 E C 1.917 178.466 176.600 -0.084 0.000 0.994 158 E CA 1.099 57.459 56.400 -0.067 0.000 0.801 158 E CB -0.251 29.423 29.700 -0.043 0.000 0.743 158 E HN 0.219 nan 8.360 nan 0.000 0.453 159 L N 0.080 121.252 121.223 -0.085 0.000 2.083 159 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 159 L C 2.575 179.338 176.870 -0.179 0.000 1.083 159 L CA 1.146 55.923 54.840 -0.104 0.000 0.752 159 L CB -0.437 41.563 42.059 -0.099 0.000 0.899 159 L HN 0.241 nan 8.230 nan 0.000 0.433 160 I N -1.070 119.373 120.570 -0.212 0.000 2.252 160 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 160 I C 1.813 177.774 176.117 -0.260 0.000 1.102 160 I CA 0.595 61.721 61.300 -0.290 0.000 1.385 160 I CB -0.177 37.682 38.000 -0.235 0.000 1.064 160 I HN 0.185 nan 8.210 nan 0.000 0.414 164 Q N 0.532 120.088 119.800 -0.407 0.000 2.046 164 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 164 Q C 1.980 177.645 176.000 -0.559 0.000 0.975 164 Q CA 1.730 57.108 55.803 -0.708 0.000 0.836 164 Q CB -0.183 27.942 28.738 -1.021 0.000 0.896 164 Q HN 0.667 nan 8.270 nan 0.000 0.428 165 K N 0.150 120.245 120.400 -0.509 0.000 2.074 165 K HA -0.200 4.119 4.320 -0.000 0.000 0.209 165 K C 0.882 177.162 176.600 -0.534 0.000 1.048 165 K CA 1.456 57.399 56.287 -0.572 0.000 0.926 165 K CB 0.022 32.015 32.500 -0.845 0.000 0.713 165 K HN 0.209 nan 8.250 nan 0.000 0.444 166 Y N -0.063 120.116 120.300 -0.201 0.000 2.467 166 Y HA 0.229 4.778 4.550 -0.000 0.000 0.250 166 Y C 0.461 176.346 175.900 -0.025 0.000 1.155 166 Y CA -0.312 57.711 58.100 -0.129 0.000 1.249 166 Y CB 0.639 38.915 38.460 -0.306 0.000 1.146 166 Y HN -0.080 nan 8.280 nan 0.000 0.524 167 S N 1.902 117.648 115.700 0.076 0.000 2.448 167 S HA 0.161 4.631 4.470 -0.000 0.000 0.279 167 S C -1.729 172.946 174.600 0.126 0.000 1.195 167 S CA -1.406 56.856 58.200 0.104 0.000 1.051 167 S CB 0.964 64.223 63.200 0.097 0.000 0.948 167 S HN -0.001 nan 8.310 nan 0.000 0.493 168 P HA -0.118 nan 4.420 nan 0.000 0.215 168 P C 1.471 178.811 177.300 0.066 0.000 1.157 168 P CA 0.804 63.947 63.100 0.072 0.000 0.868 168 P CB 0.061 31.780 31.700 0.032 0.000 0.788 169 V N -1.495 118.452 119.914 0.055 0.000 2.358 169 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 169 V C 2.310 178.445 176.094 0.069 0.000 1.047 169 V CA 1.613 63.938 62.300 0.040 0.000 1.035 169 V CB -1.435 30.398 31.823 0.017 0.000 0.658 169 V HN 0.046 nan 8.190 nan 0.000 0.452 170 Y N 1.834 122.139 120.300 0.009 0.000 2.114 170 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 170 Y C 2.521 178.419 175.900 -0.003 0.000 1.165 170 Y CA 2.221 60.325 58.100 0.007 0.000 1.148 170 Y CB -0.304 38.158 38.460 0.003 0.000 0.972 170 Y HN 0.279 nan 8.280 nan 0.000 0.504 171 N N -0.933 117.849 118.700 0.137 0.000 2.331 171 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 171 N C 1.574 177.069 175.510 -0.026 0.000 1.019 171 N CA 1.597 54.677 53.050 0.051 0.000 0.881 171 N CB -0.197 38.359 38.487 0.115 0.000 0.972 171 N HN 0.409 nan 8.380 nan 0.000 0.435 172 T N 0.720 115.267 114.554 -0.012 0.000 2.904 172 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 172 T C 2.222 176.894 174.700 -0.047 0.000 1.059 172 T CA 0.566 62.658 62.100 -0.014 0.000 1.137 172 T CB 0.010 68.883 68.868 0.008 0.000 0.879 172 T HN -0.028 nan 8.240 nan 0.000 0.467 173 V N 1.614 121.469 119.914 -0.098 0.000 2.283 173 V HA -0.032 4.088 4.120 -0.000 0.000 0.243 173 V C 2.890 178.884 176.094 -0.168 0.000 1.039 173 V CA 1.570 63.798 62.300 -0.121 0.000 1.016 173 V CB -1.113 30.619 31.823 -0.151 0.000 0.650 173 V HN 0.486 nan 8.190 nan 0.000 0.449 174 A N -0.538 122.100 122.820 -0.304 0.000 2.067 174 A HA -0.067 4.252 4.320 -0.000 0.000 0.219 174 A C 1.257 178.762 177.584 -0.132 0.000 1.158 174 A CA 1.097 52.961 52.037 -0.288 0.000 0.661 174 A CB -0.179 18.520 19.000 -0.502 0.000 0.801 174 A HN 0.559 nan 8.150 nan 0.000 0.452 175 K N -0.234 120.112 120.400 -0.091 0.000 2.295 175 K HA 0.463 4.783 4.320 -0.000 0.000 0.239 175 K C -2.984 173.601 176.600 -0.025 0.000 0.991 175 K CA -2.274 53.988 56.287 -0.040 0.000 0.845 175 K CB 1.277 33.766 32.500 -0.019 0.000 1.197 175 K HN -0.055 nan 8.250 nan 0.000 0.441 176 P HA 0.136 nan 4.420 nan 0.000 0.287 176 P C -0.859 176.444 177.300 0.005 0.000 1.307 176 P CA -0.337 62.761 63.100 -0.003 0.000 0.777 176 P CB 0.751 32.451 31.700 -0.000 0.000 0.883 177 V N 6.780 126.699 119.914 0.008 0.000 2.384 177 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 177 V C -1.931 174.174 176.094 0.018 0.000 1.020 177 V CA -1.658 60.652 62.300 0.017 0.000 0.850 177 V CB 1.201 33.037 31.823 0.021 0.000 0.987 177 V HN 0.507 nan 8.190 nan 0.000 0.436 178 P HA 0.321 nan 4.420 nan 0.000 0.271 178 P C -1.055 176.257 177.300 0.021 0.000 1.220 178 P CA -0.063 63.047 63.100 0.018 0.000 0.768 178 P CB 0.677 32.388 31.700 0.017 0.000 0.848 179 V N 2.393 122.317 119.914 0.017 0.000 2.482 179 V HA 0.601 4.720 4.120 -0.000 0.000 0.295 179 V C -0.058 176.044 176.094 0.013 0.000 1.026 179 V CA -0.869 61.441 62.300 0.018 0.000 0.856 179 V CB 1.620 33.454 31.823 0.018 0.000 1.001 179 V HN 0.690 nan 8.190 nan 0.000 0.424 180 A N 4.927 127.755 122.820 0.013 0.000 2.276 180 A HA 0.842 5.162 4.320 -0.000 0.000 0.316 180 A C -0.601 176.987 177.584 0.007 0.000 1.229 180 A CA -0.466 51.576 52.037 0.008 0.000 0.851 180 A CB 1.089 20.094 19.000 0.008 0.000 1.165 180 A HN 0.739 nan 8.150 nan 0.000 0.513 181 V N 4.338 124.253 119.914 0.002 0.000 2.444 181 V HA 0.530 4.650 4.120 -0.000 0.000 0.294 181 V C -0.264 175.827 176.094 -0.005 0.000 1.022 181 V CA -0.213 62.087 62.300 -0.001 0.000 0.850 181 V CB 0.935 32.755 31.823 -0.004 0.000 0.992 181 V HN 0.806 nan 8.190 nan 0.000 0.426 182 L N 4.068 125.289 121.223 -0.004 0.000 2.371 182 L HA 0.581 4.921 4.340 -0.000 0.000 0.262 182 L C -0.687 176.179 176.870 -0.007 0.000 1.006 182 L CA -1.052 53.784 54.840 -0.006 0.000 0.818 182 L CB 2.337 44.394 42.059 -0.003 0.000 1.354 182 L HN 0.459 nan 8.230 nan 0.000 0.415 183 L N 1.734 122.952 121.223 -0.009 0.000 2.455 183 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 183 L C 0.065 176.932 176.870 -0.004 0.000 1.174 183 L CA 0.462 55.297 54.840 -0.008 0.000 0.869 183 L CB 0.243 42.295 42.059 -0.010 0.000 1.130 183 L HN 0.426 nan 8.230 nan 0.000 0.474 184 D N 2.983 123.382 120.400 -0.001 0.000 2.389 184 D HA 0.078 4.718 4.640 -0.000 0.000 0.247 184 D C 0.469 176.770 176.300 0.001 0.000 1.128 184 D CA 0.017 54.018 54.000 0.002 0.000 0.884 184 D CB 0.979 41.782 40.800 0.006 0.000 1.194 184 D HN 0.466 nan 8.370 nan 0.000 0.441 185 R N 1.597 122.097 120.500 0.000 0.000 2.362 185 R HA 0.383 4.723 4.340 -0.000 0.000 0.227 185 R C 0.844 177.145 176.300 0.001 0.000 0.905 185 R CA 0.037 56.137 56.100 -0.000 0.000 1.067 185 R CB 0.534 30.832 30.300 -0.002 0.000 1.078 185 R HN 0.522 nan 8.270 nan 0.000 0.516 186 G N 0.000 108.801 108.800 0.002 0.000 5.446 186 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 186 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 186 G CA 0.000 45.102 45.100 0.003 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925