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 2z3g_1_D DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 L N 1.535 122.759 121.223 0.001 0.000 2.426 3 L HA 0.356 4.696 4.340 -0.000 0.000 0.271 3 L C 1.418 178.288 176.870 -0.001 0.000 1.169 3 L CA -0.161 54.679 54.840 0.000 0.000 0.836 3 L CB 0.792 42.851 42.059 0.000 0.000 1.112 3 L HN 0.716 nan 8.230 nan 0.000 0.465 4 S N 1.704 117.404 115.700 -0.001 0.000 2.589 4 S HA -0.020 4.450 4.470 -0.000 0.000 0.265 4 S C 0.774 175.371 174.600 -0.004 0.000 1.342 4 S CA -0.293 57.906 58.200 -0.002 0.000 1.005 4 S CB 1.207 64.405 63.200 -0.002 0.000 0.909 4 S HN 0.764 nan 8.310 nan 0.000 0.555 5 Q N 0.602 120.399 119.800 -0.005 0.000 2.096 5 Q HA -0.214 4.125 4.340 -0.000 0.000 0.204 5 Q C 1.942 177.936 176.000 -0.010 0.000 0.982 5 Q CA 2.052 57.851 55.803 -0.007 0.000 0.850 5 Q CB -0.241 28.492 28.738 -0.008 0.000 0.901 5 Q HN 0.914 nan 8.270 nan 0.000 0.422 6 E N 0.018 120.212 120.200 -0.010 0.000 2.051 6 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 6 E C 1.944 178.537 176.600 -0.012 0.000 0.991 6 E CA 1.367 57.759 56.400 -0.013 0.000 0.799 6 E CB 0.034 29.727 29.700 -0.012 0.000 0.748 6 E HN 0.455 nan 8.360 nan 0.000 0.449 7 E N 0.319 120.515 120.200 -0.007 0.000 2.077 7 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 7 E C 2.220 178.817 176.600 -0.005 0.000 0.989 7 E CA 1.049 57.446 56.400 -0.005 0.000 0.800 7 E CB -0.009 29.690 29.700 -0.002 0.000 0.746 7 E HN 0.015 nan 8.360 nan 0.000 0.452 8 S N 0.313 116.010 115.700 -0.005 0.000 2.383 8 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 8 S C 2.076 176.671 174.600 -0.008 0.000 1.030 8 S CA 1.482 59.679 58.200 -0.005 0.000 1.002 8 S CB -0.343 62.854 63.200 -0.005 0.000 0.829 8 S HN 0.312 nan 8.310 nan 0.000 0.467 9 T N 2.851 117.398 114.554 -0.012 0.000 2.833 9 T HA 0.027 4.377 4.350 -0.000 0.000 0.269 9 T C 1.693 176.383 174.700 -0.017 0.000 1.054 9 T CA 0.842 62.932 62.100 -0.017 0.000 1.135 9 T CB -0.381 68.472 68.868 -0.023 0.000 0.869 9 T HN 0.287 nan 8.240 nan 0.000 0.466 10 L N 0.263 121.478 121.223 -0.013 0.000 2.046 10 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 10 L C 2.449 179.317 176.870 -0.003 0.000 1.077 10 L CA 1.343 56.178 54.840 -0.009 0.000 0.747 10 L CB -0.646 41.411 42.059 -0.003 0.000 0.896 10 L HN 0.282 nan 8.230 nan 0.000 0.432 11 I N -0.201 120.368 120.570 -0.002 0.000 2.179 11 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 11 I C 2.484 178.601 176.117 -0.000 0.000 1.088 11 I CA 1.374 62.675 61.300 0.002 0.000 1.357 11 I CB -0.366 37.635 38.000 0.002 0.000 1.051 11 I HN 0.282 nan 8.210 nan 0.000 0.409 12 E N 0.484 120.682 120.200 -0.004 0.000 2.070 12 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 12 E C 2.398 178.994 176.600 -0.007 0.000 1.004 12 E CA 1.088 57.485 56.400 -0.006 0.000 0.805 12 E CB -0.092 29.602 29.700 -0.009 0.000 0.744 12 E HN 0.343 nan 8.360 nan 0.000 0.451 13 R N 0.208 120.702 120.500 -0.010 0.000 2.066 13 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 13 R C 2.281 178.579 176.300 -0.004 0.000 1.131 13 R CA 1.196 57.288 56.100 -0.012 0.000 0.955 13 R CB -0.737 29.550 30.300 -0.022 0.000 0.851 13 R HN 0.170 nan 8.270 nan 0.000 0.432 14 A N 0.415 123.236 122.820 0.002 0.000 1.933 14 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 14 A C 2.254 179.845 177.584 0.011 0.000 1.175 14 A CA 1.978 54.021 52.037 0.011 0.000 0.628 14 A CB -0.741 18.268 19.000 0.015 0.000 0.814 14 A HN 0.308 nan 8.150 nan 0.000 0.444 15 T N 0.370 114.929 114.554 0.008 0.000 2.708 15 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 15 T C 2.257 176.962 174.700 0.007 0.000 1.037 15 T CA 1.627 63.732 62.100 0.009 0.000 1.146 15 T CB -0.500 68.372 68.868 0.006 0.000 0.865 15 T HN 0.599 nan 8.240 nan 0.000 0.435 16 A N 1.389 124.210 122.820 0.003 0.000 1.908 16 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 16 A C 2.558 180.143 177.584 0.003 0.000 1.181 16 A CA 2.214 54.252 52.037 0.001 0.000 0.627 16 A CB -1.341 17.657 19.000 -0.004 0.000 0.818 16 A HN 0.486 nan 8.150 nan 0.000 0.445 17 T N -0.092 114.465 114.554 0.003 0.000 2.674 17 T HA -0.151 4.198 4.350 -0.000 0.000 0.265 17 T C 1.844 176.551 174.700 0.011 0.000 1.039 17 T CA 1.650 63.753 62.100 0.005 0.000 1.150 17 T CB -0.350 68.522 68.868 0.007 0.000 0.864 17 T HN 0.351 nan 8.240 nan 0.000 0.427 18 I N 2.037 122.619 120.570 0.018 0.000 2.394 18 I HA -0.076 4.094 4.170 -0.000 0.000 0.251 18 I C 1.637 177.768 176.117 0.025 0.000 1.136 18 I CA 1.123 62.439 61.300 0.028 0.000 1.425 18 I CB -0.470 37.551 38.000 0.034 0.000 1.079 18 I HN 0.066 nan 8.210 nan 0.000 0.425 19 N N 0.010 118.721 118.700 0.017 0.000 2.459 19 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 19 N C 1.925 177.443 175.510 0.013 0.000 1.046 19 N CA 1.236 54.295 53.050 0.015 0.000 0.904 19 N CB -0.380 38.113 38.487 0.010 0.000 0.964 19 N HN 0.535 nan 8.380 nan 0.000 0.444 20 S N -0.037 115.670 115.700 0.011 0.000 2.562 20 S HA 0.076 4.546 4.470 -0.000 0.000 0.221 20 S C 0.862 175.468 174.600 0.009 0.000 0.975 20 S CA -0.445 57.759 58.200 0.007 0.000 0.918 20 S CB -0.476 62.725 63.200 0.001 0.000 0.772 20 S HN 0.368 nan 8.310 nan 0.000 0.531 21 I N -1.192 119.388 120.570 0.017 0.000 2.707 21 I HA 0.685 4.855 4.170 -0.000 0.000 0.309 21 I C -2.966 173.174 176.117 0.038 0.000 1.001 21 I CA -3.009 58.304 61.300 0.023 0.000 1.129 21 I CB 0.701 38.713 38.000 0.021 0.000 1.308 21 I HN -0.224 nan 8.210 nan 0.000 0.466 22 P HA 0.226 nan 4.420 nan 0.000 0.266 22 P C -0.488 176.850 177.300 0.063 0.000 1.195 22 P CA 0.061 63.191 63.100 0.051 0.000 0.768 22 P CB 0.380 32.115 31.700 0.058 0.000 0.838 23 I N 1.501 122.097 120.570 0.045 0.000 2.668 23 I HA 0.064 4.234 4.170 -0.000 0.000 0.285 23 I C 0.911 177.053 176.117 0.042 0.000 1.168 23 I CA 1.020 62.344 61.300 0.039 0.000 1.424 23 I CB 0.027 38.039 38.000 0.021 0.000 1.377 23 I HN 0.284 nan 8.210 nan 0.000 0.560 24 S N 4.542 120.269 115.700 0.045 0.000 2.546 24 S HA 0.315 4.785 4.470 -0.000 0.000 0.274 24 S C 0.399 174.979 174.600 -0.034 0.000 1.121 24 S CA -0.717 57.495 58.200 0.019 0.000 0.887 24 S CB 1.652 64.906 63.200 0.090 0.000 1.094 24 S HN 0.683 nan 8.310 nan 0.000 0.474 25 E N 1.422 121.567 120.200 -0.093 0.000 2.299 25 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 25 E C 0.327 176.807 176.600 -0.200 0.000 0.998 25 E CA 0.651 56.964 56.400 -0.146 0.000 0.851 25 E CB 0.158 29.760 29.700 -0.164 0.000 0.795 25 E HN 0.593 nan 8.360 nan 0.000 0.492 26 D N -0.466 119.775 120.400 -0.265 0.000 2.240 26 D HA -0.039 4.601 4.640 -0.000 0.000 0.206 26 D C -0.053 176.039 176.300 -0.346 0.000 0.963 26 D CA 0.862 54.622 54.000 -0.401 0.000 0.863 26 D CB 0.309 40.628 40.800 -0.800 0.000 0.973 26 D HN 0.230 nan 8.370 nan 0.000 0.501 27 Y N 0.403 120.740 120.300 0.061 0.000 2.749 27 Y HA 0.237 4.787 4.550 -0.000 0.000 0.343 27 Y C 0.733 176.657 175.900 0.040 0.000 1.015 27 Y CA -0.642 57.492 58.100 0.056 0.000 1.270 27 Y CB 1.301 39.787 38.460 0.044 0.000 1.097 27 Y HN -0.175 nan 8.280 nan 0.000 0.571 28 S N -0.470 115.326 115.700 0.161 0.000 2.687 28 S HA 0.341 4.811 4.470 -0.000 0.000 0.247 28 S C -0.270 174.379 174.600 0.082 0.000 1.050 28 S CA -0.186 58.069 58.200 0.092 0.000 1.063 28 S CB 0.378 63.605 63.200 0.045 0.000 1.039 28 S HN 0.163 nan 8.310 nan 0.000 0.580 29 V N 1.565 121.538 119.914 0.097 0.000 2.760 29 V HA 0.874 4.994 4.120 -0.000 0.000 0.309 29 V C -0.230 175.908 176.094 0.073 0.000 1.077 29 V CA -0.559 61.786 62.300 0.075 0.000 0.910 29 V CB 1.450 33.317 31.823 0.074 0.000 1.008 29 V HN 0.521 nan 8.190 nan 0.000 0.424 30 A N 2.486 125.338 122.820 0.054 0.000 2.330 30 A HA 0.962 5.282 4.320 -0.000 0.000 0.329 30 A C -0.294 177.313 177.584 0.040 0.000 1.135 30 A CA -0.516 51.548 52.037 0.045 0.000 0.817 30 A CB 1.962 20.983 19.000 0.034 0.000 1.269 30 A HN 0.923 nan 8.150 nan 0.000 0.469 31 S N -0.744 114.979 115.700 0.039 0.000 2.569 31 S HA 0.814 5.284 4.470 -0.000 0.000 0.280 31 S C -0.857 173.765 174.600 0.037 0.000 1.111 31 S CA 0.148 58.370 58.200 0.036 0.000 0.887 31 S CB 1.645 64.869 63.200 0.040 0.000 1.095 31 S HN 2.125 nan 8.310 nan 0.000 0.476 32 A N 1.652 124.492 122.820 0.033 0.000 2.422 32 A HA 0.926 5.246 4.320 -0.000 0.000 0.302 32 A C -0.639 176.967 177.584 0.037 0.000 1.041 32 A CA -0.341 51.718 52.037 0.036 0.000 0.708 32 A CB 1.404 20.413 19.000 0.014 0.000 1.257 32 A HN 1.459 nan 8.150 nan 0.000 0.414 33 A N 1.090 123.948 122.820 0.063 0.000 2.413 33 A HA 0.771 5.091 4.320 -0.000 0.000 0.307 33 A C -1.297 176.331 177.584 0.073 0.000 1.087 33 A CA -0.512 51.557 52.037 0.054 0.000 0.750 33 A CB 1.299 20.323 19.000 0.040 0.000 1.296 33 A HN 1.653 nan 8.150 nan 0.000 0.423 34 L N 2.049 123.293 121.223 0.035 0.000 2.295 34 L HA 0.619 4.959 4.340 -0.000 0.000 0.285 34 L C 0.632 177.532 176.870 0.050 0.000 1.035 34 L CA 0.225 55.084 54.840 0.030 0.000 0.806 34 L CB 1.436 43.496 42.059 0.002 0.000 1.214 34 L HN 0.827 nan 8.230 nan 0.000 0.426 35 S N 1.907 117.671 115.700 0.106 0.000 2.652 35 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 35 S C 1.252 175.884 174.600 0.053 0.000 1.243 35 S CA -0.056 58.206 58.200 0.104 0.000 0.999 35 S CB 1.145 64.487 63.200 0.236 0.000 0.973 35 S HN 0.822 nan 8.310 nan 0.000 0.544 36 S N 0.323 116.048 115.700 0.042 0.000 2.419 36 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 36 S C 1.073 175.692 174.600 0.031 0.000 1.019 36 S CA 1.283 59.502 58.200 0.031 0.000 0.982 36 S CB -0.927 62.293 63.200 0.032 0.000 0.789 36 S HN 0.926 nan 8.310 nan 0.000 0.490 37 D N 0.086 120.512 120.400 0.044 0.000 2.339 37 D HA 0.295 4.935 4.640 -0.000 0.000 0.217 37 D C 1.350 177.662 176.300 0.020 0.000 1.050 37 D CA 0.558 54.578 54.000 0.034 0.000 0.856 37 D CB -0.436 40.389 40.800 0.042 0.000 0.922 37 D HN 0.612 nan 8.370 nan 0.000 0.518 38 G N 0.041 108.850 108.800 0.015 0.000 2.179 38 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 38 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 38 G C 0.322 175.193 174.900 -0.048 0.000 0.990 38 G CA -0.234 44.859 45.100 -0.012 0.000 0.646 38 G HN 0.427 nan 8.290 nan 0.000 0.517 39 R N -0.324 120.144 120.500 -0.053 0.000 2.679 39 R HA 0.659 4.999 4.340 -0.000 0.000 0.269 39 R C 0.175 176.291 176.300 -0.307 0.000 1.076 39 R CA 0.032 56.004 56.100 -0.214 0.000 1.160 39 R CB 0.607 30.763 30.300 -0.240 0.000 1.054 39 R HN 0.295 nan 8.270 nan 0.000 0.507 40 I N 2.191 122.444 120.570 -0.528 0.000 2.465 40 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 40 I C -0.945 174.772 176.117 -0.667 0.000 1.014 40 I CA -0.491 60.574 61.300 -0.393 0.000 1.093 40 I CB 1.299 39.177 38.000 -0.204 0.000 1.267 40 I HN 0.336 nan 8.210 nan 0.000 0.431 41 F N 3.074 123.010 119.950 -0.023 0.000 2.532 41 F HA 0.611 5.138 4.527 -0.000 0.000 0.321 41 F C 0.548 176.338 175.800 -0.017 0.000 1.089 41 F CA -0.589 57.399 58.000 -0.019 0.000 0.926 41 F CB 2.335 41.323 39.000 -0.021 0.000 1.168 41 F HN 0.384 nan 8.300 nan 0.000 0.459 42 T N -0.805 113.840 114.554 0.152 0.000 2.910 42 T HA 0.990 5.340 4.350 -0.000 0.000 0.287 42 T C -0.351 174.395 174.700 0.077 0.000 1.050 42 T CA -0.912 61.237 62.100 0.082 0.000 1.011 42 T CB 1.994 70.884 68.868 0.036 0.000 1.195 42 T HN 1.047 nan 8.240 nan 0.000 0.540 43 G N -0.722 108.108 108.800 0.049 0.000 2.489 43 G HA2 0.539 4.499 3.960 -0.000 0.000 0.291 43 G HA3 0.539 4.499 3.960 -0.000 0.000 0.291 43 G C -2.019 172.901 174.900 0.033 0.000 1.487 43 G CA -0.593 44.528 45.100 0.036 0.000 0.795 43 G HN 0.861 nan 8.290 nan 0.000 0.513 44 V N 1.453 121.384 119.914 0.027 0.000 2.864 44 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 44 V C 0.052 176.200 176.094 0.089 0.000 1.073 44 V CA -1.157 61.174 62.300 0.051 0.000 0.956 44 V CB 2.001 33.839 31.823 0.025 0.000 1.023 44 V HN 1.019 nan 8.190 nan 0.000 0.435 45 N N 2.365 121.146 118.700 0.134 0.000 2.354 45 N HA 0.260 5.000 4.740 -0.000 0.000 0.246 45 N C -0.958 174.709 175.510 0.261 0.000 1.285 45 N CA -0.165 52.980 53.050 0.158 0.000 0.925 45 N CB 1.629 40.205 38.487 0.148 0.000 1.174 45 N HN 0.310 nan 8.380 nan 0.000 0.478 46 V N 1.368 121.413 119.914 0.218 0.000 2.439 46 V HA 0.127 4.247 4.120 -0.000 0.000 0.277 46 V C -1.001 175.196 176.094 0.172 0.000 1.008 46 V CA -0.831 61.626 62.300 0.262 0.000 0.846 46 V CB -0.081 31.866 31.823 0.206 0.000 1.031 46 V HN 0.660 nan 8.190 nan 0.000 0.441 47 Y N 4.775 125.105 120.300 0.050 0.000 2.442 47 Y HA 0.424 4.974 4.550 -0.000 0.000 0.330 47 Y C 0.181 176.144 175.900 0.105 0.000 1.129 47 Y CA 0.718 58.843 58.100 0.042 0.000 1.365 47 Y CB 0.225 38.679 38.460 -0.010 0.000 1.233 47 Y HN 0.704 nan 8.280 nan 0.000 0.529 48 H N 6.623 125.390 119.070 -0.504 0.000 3.112 48 H HA 0.035 4.591 4.556 -0.000 0.000 0.347 48 H C -0.059 175.006 175.328 -0.438 0.000 1.188 48 H CA -0.490 55.380 56.048 -0.298 0.000 1.240 48 H CB 0.800 30.431 29.762 -0.218 0.000 1.920 48 H HN 0.712 nan 8.280 nan 0.000 0.535 49 F N 2.034 121.630 119.950 -0.590 0.000 2.333 49 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 49 F C 1.837 177.555 175.800 -0.137 0.000 1.083 49 F CA 1.329 59.139 58.000 -0.317 0.000 1.395 49 F CB -0.628 38.231 39.000 -0.235 0.000 1.056 49 F HN 0.381 nan 8.300 nan 0.000 0.529 50 T N -2.708 111.442 114.554 -0.674 0.000 3.148 50 T HA 0.410 4.760 4.350 -0.000 0.000 0.253 50 T C 1.367 175.967 174.700 -0.166 0.000 1.134 50 T CA 0.322 62.201 62.100 -0.368 0.000 1.051 50 T CB -0.526 68.123 68.868 -0.365 0.000 0.959 50 T HN 1.085 nan 8.240 nan 0.000 0.525 51 G N 0.441 109.143 108.800 -0.163 0.000 2.309 51 G HA2 0.095 4.055 3.960 -0.000 0.000 0.183 51 G HA3 0.095 4.055 3.960 -0.000 0.000 0.183 51 G C 0.275 175.106 174.900 -0.115 0.000 1.063 51 G CA -0.477 44.545 45.100 -0.130 0.000 0.768 51 G HN 0.890 nan 8.290 nan 0.000 0.490 52 G N 0.653 109.379 108.800 -0.124 0.000 2.391 52 G HA2 0.462 4.422 3.960 -0.000 0.000 0.234 52 G HA3 0.462 4.422 3.960 -0.000 0.000 0.234 52 G C -1.175 173.694 174.900 -0.053 0.000 1.284 52 G CA -0.018 45.039 45.100 -0.072 0.000 0.873 52 G HN 0.361 nan 8.290 nan 0.000 0.549 53 P HA 0.143 nan 4.420 nan 0.000 0.271 53 P C 0.384 177.701 177.300 0.028 0.000 1.216 53 P CA -0.442 62.658 63.100 0.000 0.000 0.771 53 P CB 0.698 32.403 31.700 0.008 0.000 0.864 54 C N 2.296 121.611 119.300 0.026 0.000 2.745 54 C HA 0.187 4.647 4.460 -0.000 0.000 0.387 54 C C 2.560 177.581 174.990 0.053 0.000 1.312 54 C CA 0.563 59.610 59.018 0.048 0.000 2.204 54 C CB -0.466 27.298 27.740 0.040 0.000 2.686 54 C HN 0.747 nan 8.230 nan 0.000 0.705 55 A N 0.919 123.777 122.820 0.063 0.000 1.948 55 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 55 A C 1.914 179.525 177.584 0.046 0.000 1.177 55 A CA 2.105 54.177 52.037 0.059 0.000 0.636 55 A CB -0.577 18.459 19.000 0.061 0.000 0.815 55 A HN 0.946 nan 8.150 nan 0.000 0.449 56 E N 0.083 120.308 120.200 0.042 0.000 2.097 56 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 56 E C 1.883 178.504 176.600 0.035 0.000 1.000 56 E CA 1.391 57.813 56.400 0.037 0.000 0.804 56 E CB -0.327 29.394 29.700 0.035 0.000 0.740 56 E HN 0.679 nan 8.360 nan 0.000 0.454 57 L N -0.232 121.009 121.223 0.031 0.000 2.109 57 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 57 L C 2.233 179.114 176.870 0.018 0.000 1.086 57 L CA 0.468 55.322 54.840 0.024 0.000 0.760 57 L CB -0.376 41.692 42.059 0.015 0.000 0.910 57 L HN 0.071 nan 8.230 nan 0.000 0.437 58 V N -0.393 119.535 119.914 0.023 0.000 2.343 58 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 58 V C 2.516 178.621 176.094 0.018 0.000 1.051 58 V CA 1.410 63.721 62.300 0.019 0.000 1.036 58 V CB -0.272 31.567 31.823 0.027 0.000 0.654 58 V HN 0.187 nan 8.190 nan 0.000 0.451 59 V N -0.440 119.491 119.914 0.030 0.000 2.287 59 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 59 V C 2.387 178.479 176.094 -0.004 0.000 1.053 59 V CA 1.883 64.206 62.300 0.037 0.000 1.027 59 V CB -0.576 31.277 31.823 0.051 0.000 0.646 59 V HN 0.399 nan 8.190 nan 0.000 0.447 60 L N 0.880 122.106 121.223 0.005 0.000 2.079 60 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 60 L C 2.486 179.337 176.870 -0.031 0.000 1.081 60 L CA 2.318 57.165 54.840 0.011 0.000 0.752 60 L CB -1.387 40.714 42.059 0.070 0.000 0.896 60 L HN 0.373 nan 8.230 nan 0.000 0.433 61 G N -2.545 106.236 108.800 -0.031 0.000 2.448 61 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 61 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 61 G C 1.546 176.400 174.900 -0.077 0.000 1.135 61 G CA 1.020 46.092 45.100 -0.046 0.000 0.784 61 G HN 0.359 nan 8.290 nan 0.000 0.543 62 T N 1.574 116.081 114.554 -0.078 0.000 2.812 62 T HA 0.079 4.429 4.350 -0.000 0.000 0.264 62 T C 2.848 177.363 174.700 -0.309 0.000 1.042 62 T CA 1.304 63.352 62.100 -0.086 0.000 1.140 62 T CB -0.286 68.597 68.868 0.024 0.000 0.870 62 T HN 0.329 nan 8.240 nan 0.000 0.445 63 A N 1.587 124.094 122.820 -0.522 0.000 1.902 63 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 63 A C 2.642 179.896 177.584 -0.551 0.000 1.181 63 A CA 1.855 53.260 52.037 -1.054 0.000 0.623 63 A CB -1.140 17.425 19.000 -0.725 0.000 0.818 63 A HN 0.497 nan 8.150 nan 0.000 0.443 64 A N -0.187 122.473 122.820 -0.266 0.000 1.933 64 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 64 A C 2.433 179.940 177.584 -0.128 0.000 1.175 64 A CA 1.981 53.931 52.037 -0.145 0.000 0.628 64 A CB -0.924 18.029 19.000 -0.079 0.000 0.814 64 A HN 1.115 nan 8.150 nan 0.000 0.444 65 A N -0.695 122.047 122.820 -0.129 0.000 2.070 65 A HA 0.281 4.601 4.320 -0.000 0.000 0.220 65 A C 2.030 179.577 177.584 -0.060 0.000 1.159 65 A CA 1.629 53.621 52.037 -0.075 0.000 0.656 65 A CB -0.520 18.450 19.000 -0.050 0.000 0.800 65 A HN 1.097 nan 8.150 nan 0.000 0.453 66 A N -1.872 120.880 122.820 -0.113 0.000 2.423 66 A HA 0.568 4.888 4.320 -0.000 0.000 0.246 66 A C 1.240 178.807 177.584 -0.029 0.000 1.278 66 A CA 0.909 52.930 52.037 -0.027 0.000 0.903 66 A CB -0.834 18.222 19.000 0.094 0.000 0.997 66 A HN 1.913 nan 8.150 nan 0.000 0.510 67 A N -1.493 121.287 122.820 -0.067 0.000 2.745 67 A HA -0.088 4.232 4.320 -0.000 0.000 0.296 67 A C 1.592 179.160 177.584 -0.026 0.000 1.500 67 A CA 1.257 53.271 52.037 -0.038 0.000 0.766 67 A CB -2.011 16.985 19.000 -0.006 0.000 1.030 67 A HN 1.876 nan 8.150 nan 0.000 0.489 68 A N -0.917 121.845 122.820 -0.097 0.000 2.067 68 A HA 0.426 4.745 4.320 -0.000 0.000 0.219 68 A C 2.639 180.232 177.584 0.015 0.000 1.158 68 A CA 1.928 53.939 52.037 -0.042 0.000 0.661 68 A CB -0.835 18.005 19.000 -0.267 0.000 0.801 68 A HN 2.920 nan 8.150 nan 0.000 0.452 69 G N -0.117 108.691 108.800 0.015 0.000 2.550 69 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.277 69 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.277 69 G C -0.100 174.875 174.900 0.125 0.000 1.190 69 G CA 0.063 45.199 45.100 0.061 0.000 0.971 69 G HN 0.746 nan 8.290 nan 0.000 0.559 70 N N 0.590 119.358 118.700 0.114 0.000 2.454 70 N HA 0.361 5.101 4.740 -0.000 0.000 0.260 70 N C 0.100 175.592 175.510 -0.031 0.000 1.218 70 N CA -0.117 53.016 53.050 0.138 0.000 0.904 70 N CB 0.423 38.969 38.487 0.100 0.000 1.065 70 N HN 0.445 nan 8.380 nan 0.000 0.462 71 L N 1.737 122.770 121.223 -0.317 0.000 2.289 71 L HA 0.246 4.586 4.340 -0.000 0.000 0.285 71 L C 1.626 178.400 176.870 -0.160 0.000 1.049 71 L CA -0.377 54.264 54.840 -0.331 0.000 0.804 71 L CB 1.480 43.173 42.059 -0.611 0.000 1.195 71 L HN 0.722 nan 8.230 nan 0.000 0.428 72 T N -2.397 112.117 114.554 -0.067 0.000 3.015 72 T HA 0.106 4.455 4.350 -0.000 0.000 0.250 72 T C 0.342 175.032 174.700 -0.017 0.000 1.057 72 T CA -0.181 61.906 62.100 -0.023 0.000 1.066 72 T CB 0.278 69.144 68.868 -0.004 0.000 0.959 72 T HN 0.518 nan 8.240 nan 0.000 0.488 73 C N 0.170 119.456 119.300 -0.023 0.000 3.082 73 C HA 0.832 5.292 4.460 -0.000 0.000 0.324 73 C C -1.663 173.320 174.990 -0.011 0.000 1.210 73 C CA -1.154 57.857 59.018 -0.011 0.000 1.366 73 C CB 1.036 28.774 27.740 -0.004 0.000 1.756 73 C HN 0.687 nan 8.230 nan 0.000 0.485 74 I N 3.890 124.459 120.570 -0.003 0.000 2.894 74 I HA 0.832 5.002 4.170 -0.000 0.000 0.302 74 I C -1.349 174.774 176.117 0.011 0.000 1.188 74 I CA -0.389 60.914 61.300 0.004 0.000 1.014 74 I CB 2.035 40.036 38.000 0.003 0.000 1.242 74 I HN 0.586 nan 8.210 nan 0.000 0.430 75 V N 5.780 125.703 119.914 0.015 0.000 3.049 75 V HA 0.942 5.062 4.120 -0.000 0.000 0.309 75 V C -1.178 174.929 176.094 0.022 0.000 1.148 75 V CA -0.167 62.143 62.300 0.016 0.000 0.990 75 V CB 2.096 33.926 31.823 0.013 0.000 1.039 75 V HN 0.898 nan 8.190 nan 0.000 0.430 76 A N 5.878 128.712 122.820 0.023 0.000 2.371 76 A HA 0.905 5.225 4.320 -0.000 0.000 0.311 76 A C -1.347 176.253 177.584 0.026 0.000 1.068 76 A CA -0.576 51.478 52.037 0.028 0.000 0.744 76 A CB 1.310 20.329 19.000 0.033 0.000 1.239 76 A HN 0.625 nan 8.150 nan 0.000 0.435 77 I N 2.257 122.843 120.570 0.028 0.000 2.466 77 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 77 I C 0.853 176.988 176.117 0.030 0.000 1.026 77 I CA -0.260 61.055 61.300 0.025 0.000 1.078 77 I CB 1.083 39.095 38.000 0.020 0.000 1.249 77 I HN 0.785 nan 8.210 nan 0.000 0.429 78 G N 5.168 113.985 108.800 0.028 0.000 2.503 78 G HA2 0.260 4.220 3.960 -0.000 0.000 0.257 78 G HA3 0.260 4.220 3.960 -0.000 0.000 0.257 78 G C 0.284 175.201 174.900 0.028 0.000 1.214 78 G CA -0.405 44.713 45.100 0.031 0.000 0.839 78 G HN 0.745 nan 8.290 nan 0.000 0.559 79 N N -0.429 118.290 118.700 0.031 0.000 2.288 79 N HA 0.016 4.756 4.740 -0.000 0.000 0.237 79 N C 0.269 175.790 175.510 0.019 0.000 1.311 79 N CA 0.140 53.207 53.050 0.028 0.000 0.909 79 N CB 0.050 38.558 38.487 0.035 0.000 1.167 79 N HN 0.765 nan 8.380 nan 0.000 0.476 80 E N -1.348 118.862 120.200 0.017 0.000 2.360 80 E HA -0.279 4.071 4.350 -0.000 0.000 0.238 80 E C -0.789 175.817 176.600 0.010 0.000 1.186 80 E CA 0.559 56.966 56.400 0.011 0.000 0.719 80 E CB -1.748 27.956 29.700 0.008 0.000 1.236 80 E HN 0.682 nan 8.360 nan 0.000 0.386 81 N N -1.283 117.424 118.700 0.011 0.000 2.725 81 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 81 N C 0.532 176.048 175.510 0.010 0.000 1.103 81 N CA 1.512 54.568 53.050 0.010 0.000 0.707 81 N CB -0.833 37.658 38.487 0.007 0.000 1.043 81 N HN 0.505 nan 8.380 nan 0.000 0.553 82 R N 0.493 121.001 120.500 0.012 0.000 2.236 82 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 82 R C 1.649 177.956 176.300 0.013 0.000 1.036 82 R CA 0.811 56.918 56.100 0.012 0.000 1.001 82 R CB 0.028 30.337 30.300 0.014 0.000 0.896 82 R HN 0.471 nan 8.270 nan 0.000 0.464 83 G N 1.480 110.288 108.800 0.013 0.000 2.593 83 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.237 83 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.237 83 G C -0.114 174.795 174.900 0.015 0.000 1.312 83 G CA -0.565 44.542 45.100 0.012 0.000 0.896 83 G HN 0.161 nan 8.290 nan 0.000 0.574 84 I N 0.959 121.537 120.570 0.014 0.000 2.668 84 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 84 I C 0.677 176.804 176.117 0.017 0.000 1.168 84 I CA 0.323 61.632 61.300 0.015 0.000 1.424 84 I CB 0.192 38.199 38.000 0.013 0.000 1.377 84 I HN 0.343 nan 8.210 nan 0.000 0.560 85 L N 6.000 127.236 121.223 0.021 0.000 2.313 85 L HA 0.342 4.682 4.340 -0.000 0.000 0.283 85 L C 0.335 177.219 176.870 0.023 0.000 1.013 85 L CA -0.450 54.404 54.840 0.023 0.000 0.816 85 L CB 1.704 43.781 42.059 0.029 0.000 1.236 85 L HN 0.532 nan 8.230 nan 0.000 0.419 86 S N 3.998 119.711 115.700 0.021 0.000 2.560 86 S HA 0.218 4.688 4.470 -0.000 0.000 0.284 86 S C -2.049 172.565 174.600 0.024 0.000 1.327 86 S CA -0.938 57.274 58.200 0.021 0.000 1.055 86 S CB 0.437 63.648 63.200 0.018 0.000 0.868 86 S HN 0.363 nan 8.310 nan 0.000 0.506 87 P HA 0.145 nan 4.420 nan 0.000 0.268 87 P C 0.350 177.665 177.300 0.025 0.000 1.205 87 P CA -0.521 62.595 63.100 0.026 0.000 0.771 87 P CB -0.248 31.467 31.700 0.025 0.000 0.858 88 C N 1.026 120.342 119.300 0.027 0.000 2.705 88 C HA 0.416 4.876 4.460 -0.000 0.000 0.365 88 C C 2.369 177.371 174.990 0.020 0.000 1.353 88 C CA 0.411 59.444 59.018 0.025 0.000 2.339 88 C CB -0.770 26.987 27.740 0.028 0.000 2.576 88 C HN 0.747 nan 8.230 nan 0.000 0.716 89 G N 0.120 108.930 108.800 0.018 0.000 2.442 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 89 G C 1.785 176.692 174.900 0.012 0.000 1.141 89 G CA 0.950 46.059 45.100 0.014 0.000 0.763 89 G HN 0.963 nan 8.290 nan 0.000 0.554 90 R N -0.528 119.978 120.500 0.010 0.000 2.073 90 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 90 R C 2.604 178.909 176.300 0.010 0.000 1.134 90 R CA 1.638 57.742 56.100 0.006 0.000 0.952 90 R CB -0.660 29.640 30.300 0.001 0.000 0.850 90 R HN 0.353 nan 8.270 nan 0.000 0.433 91 C N 0.368 119.677 119.300 0.015 0.000 2.413 91 C HA -0.044 4.416 4.460 -0.000 0.000 0.276 91 C C 2.624 177.628 174.990 0.023 0.000 1.248 91 C CA 0.825 59.856 59.018 0.021 0.000 1.742 91 C CB -0.979 26.776 27.740 0.025 0.000 2.017 91 C HN 0.541 nan 8.230 nan 0.000 0.481 92 R N 0.255 120.767 120.500 0.020 0.000 2.091 92 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 92 R C 2.256 178.567 176.300 0.018 0.000 1.136 92 R CA 1.782 57.894 56.100 0.020 0.000 0.959 92 R CB -0.417 29.893 30.300 0.017 0.000 0.856 92 R HN 0.489 nan 8.270 nan 0.000 0.437 93 Q N 0.600 120.408 119.800 0.012 0.000 2.046 93 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 93 Q C 2.003 178.006 176.000 0.006 0.000 0.975 93 Q CA 1.594 57.401 55.803 0.007 0.000 0.836 93 Q CB -0.054 28.686 28.738 0.003 0.000 0.896 93 Q HN 0.144 nan 8.270 nan 0.000 0.428 94 V N 0.451 120.370 119.914 0.008 0.000 2.343 94 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 94 V C 2.294 178.399 176.094 0.019 0.000 1.051 94 V CA 1.674 63.977 62.300 0.005 0.000 1.036 94 V CB -0.635 31.193 31.823 0.008 0.000 0.654 94 V HN 0.355 nan 8.190 nan 0.000 0.451 95 L N -0.731 120.516 121.223 0.041 0.000 2.017 95 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 95 L C 2.487 179.393 176.870 0.061 0.000 1.073 95 L CA 1.385 56.270 54.840 0.075 0.000 0.745 95 L CB -0.675 41.424 42.059 0.067 0.000 0.894 95 L HN 0.338 nan 8.230 nan 0.000 0.432 96 L N -0.068 121.175 121.223 0.034 0.000 2.042 96 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 96 L C 1.995 178.868 176.870 0.004 0.000 1.076 96 L CA 1.959 56.813 54.840 0.022 0.000 0.749 96 L CB -0.664 41.403 42.059 0.014 0.000 0.893 96 L HN 0.209 nan 8.230 nan 0.000 0.432 97 D N -0.937 119.456 120.400 -0.011 0.000 2.149 97 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 97 D C 2.173 178.428 176.300 -0.076 0.000 0.972 97 D CA 0.998 54.978 54.000 -0.034 0.000 0.835 97 D CB 0.057 40.838 40.800 -0.032 0.000 0.966 97 D HN 0.255 nan 8.370 nan 0.000 0.476 98 L N -0.265 120.891 121.223 -0.111 0.000 2.298 98 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 98 L C 0.396 176.968 176.870 -0.497 0.000 1.084 98 L CA 1.124 55.794 54.840 -0.284 0.000 0.816 98 L CB -0.211 41.677 42.059 -0.285 0.000 0.967 98 L HN 0.139 nan 8.230 nan 0.000 0.460 99 H N 0.093 119.158 119.070 -0.008 0.000 2.429 99 H HA 0.219 4.775 4.556 -0.000 0.000 0.231 99 H C -1.640 173.688 175.328 -0.001 0.000 1.416 99 H CA -1.360 54.686 56.048 -0.005 0.000 1.443 99 H CB 1.028 30.789 29.762 -0.003 0.000 1.591 99 H HN 0.045 nan 8.280 nan 0.000 0.507 100 P HA -0.090 nan 4.420 nan 0.000 0.223 100 P C 1.539 178.870 177.300 0.050 0.000 1.144 100 P CA 0.931 64.057 63.100 0.044 0.000 0.783 100 P CB 0.091 31.802 31.700 0.018 0.000 0.771 101 G N -0.702 108.137 108.800 0.066 0.000 2.985 101 G HA2 0.057 4.017 3.960 -0.000 0.000 0.209 101 G HA3 0.057 4.017 3.960 -0.000 0.000 0.209 101 G C 0.578 175.506 174.900 0.045 0.000 1.165 101 G CA -0.253 44.877 45.100 0.050 0.000 0.776 101 G HN 0.280 nan 8.290 nan 0.000 0.541 102 I N 0.534 121.139 120.570 0.059 0.000 2.720 102 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 102 I C -0.164 175.968 176.117 0.025 0.000 1.090 102 I CA -0.449 60.872 61.300 0.035 0.000 1.384 102 I CB 0.938 38.963 38.000 0.041 0.000 1.420 102 I HN -0.087 nan 8.210 nan 0.000 0.575 103 K N 5.506 125.914 120.400 0.014 0.000 2.156 103 K HA 0.701 5.021 4.320 -0.000 0.000 0.254 103 K C -1.062 175.545 176.600 0.011 0.000 0.950 103 K CA -0.810 55.485 56.287 0.013 0.000 0.849 103 K CB 1.907 34.412 32.500 0.009 0.000 1.100 103 K HN 0.612 nan 8.250 nan 0.000 0.434 104 A N 2.829 125.657 122.820 0.013 0.000 2.330 104 A HA 0.523 4.843 4.320 -0.000 0.000 0.327 104 A C -0.395 177.196 177.584 0.012 0.000 1.155 104 A CA -0.805 51.240 52.037 0.013 0.000 0.803 104 A CB 0.342 19.352 19.000 0.017 0.000 1.208 104 A HN 0.714 nan 8.150 nan 0.000 0.477 105 I N 2.958 123.535 120.570 0.011 0.000 2.352 105 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 105 I C 0.148 176.272 176.117 0.012 0.000 1.036 105 I CA -0.116 61.190 61.300 0.010 0.000 1.336 105 I CB 0.945 38.950 38.000 0.008 0.000 1.407 105 I HN 0.554 nan 8.210 nan 0.000 0.497 106 V N 3.183 123.103 119.914 0.011 0.000 3.141 106 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 106 V C -0.512 175.588 176.094 0.010 0.000 1.157 106 V CA -1.239 61.068 62.300 0.011 0.000 1.041 106 V CB 1.897 33.727 31.823 0.012 0.000 1.071 106 V HN 0.530 nan 8.190 nan 0.000 0.441 107 K N 1.964 122.370 120.400 0.010 0.000 2.234 107 K HA 0.352 4.672 4.320 -0.000 0.000 0.282 107 K C -0.527 176.077 176.600 0.008 0.000 1.039 107 K CA -0.375 55.917 56.287 0.008 0.000 0.928 107 K CB 0.883 33.388 32.500 0.009 0.000 1.039 107 K HN 0.997 nan 8.250 nan 0.000 0.470 108 D N 0.790 121.195 120.400 0.007 0.000 2.398 108 D HA -0.066 4.574 4.640 -0.000 0.000 0.264 108 D C 0.959 177.263 176.300 0.006 0.000 1.263 108 D CA -0.355 53.648 54.000 0.006 0.000 1.037 108 D CB 0.256 41.059 40.800 0.005 0.000 1.101 108 D HN 0.369 nan 8.370 nan 0.000 0.551 109 S N -1.295 114.408 115.700 0.005 0.000 2.419 109 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 109 S C 0.883 175.486 174.600 0.005 0.000 1.016 109 S CA 1.025 59.228 58.200 0.005 0.000 0.974 109 S CB -0.374 62.829 63.200 0.005 0.000 0.786 109 S HN 0.505 nan 8.310 nan 0.000 0.492 110 D N 1.080 121.483 120.400 0.004 0.000 2.339 110 D HA 0.261 4.901 4.640 -0.000 0.000 0.217 110 D C 1.408 177.711 176.300 0.004 0.000 1.050 110 D CA 0.725 54.727 54.000 0.004 0.000 0.856 110 D CB 0.142 40.944 40.800 0.004 0.000 0.922 110 D HN 0.609 nan 8.370 nan 0.000 0.518 111 G N 0.992 109.795 108.800 0.005 0.000 2.159 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 111 G C 0.283 175.186 174.900 0.005 0.000 0.977 111 G CA -0.173 44.930 45.100 0.005 0.000 0.652 111 G HN 0.175 nan 8.290 nan 0.000 0.531 112 Q N 0.182 119.985 119.800 0.005 0.000 2.222 112 Q HA 0.477 4.817 4.340 -0.000 0.000 0.252 112 Q C -2.492 173.511 176.000 0.005 0.000 0.926 112 Q CA -2.082 53.724 55.803 0.005 0.000 0.899 112 Q CB 1.435 30.175 28.738 0.004 0.000 1.250 112 Q HN 0.186 nan 8.270 nan 0.000 0.441 113 P HA 0.086 nan 4.420 nan 0.000 0.268 113 P C -0.566 176.737 177.300 0.005 0.000 1.204 113 P CA 0.205 63.309 63.100 0.005 0.000 0.768 113 P CB 0.671 32.374 31.700 0.005 0.000 0.842 114 T N 1.656 116.213 114.554 0.006 0.000 2.933 114 T HA 0.664 5.014 4.350 -0.000 0.000 0.305 114 T C -1.372 173.332 174.700 0.007 0.000 1.092 114 T CA -0.638 61.465 62.100 0.006 0.000 1.008 114 T CB 0.636 69.508 68.868 0.006 0.000 1.102 114 T HN 0.244 nan 8.240 nan 0.000 0.469 115 A N 3.661 126.484 122.820 0.006 0.000 2.252 115 A HA 0.698 5.018 4.320 -0.000 0.000 0.309 115 A C 0.105 177.693 177.584 0.008 0.000 1.285 115 A CA -0.542 51.499 52.037 0.007 0.000 0.900 115 A CB -0.061 18.942 19.000 0.005 0.000 1.157 115 A HN 1.249 nan 8.150 nan 0.000 0.536 116 V N 1.077 120.996 119.914 0.009 0.000 2.628 116 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 116 V C 0.551 176.652 176.094 0.012 0.000 1.045 116 V CA -0.290 62.016 62.300 0.010 0.000 0.905 116 V CB 1.090 32.919 31.823 0.010 0.000 0.997 116 V HN 1.208 nan 8.190 nan 0.000 0.436 117 G N 2.084 110.891 108.800 0.012 0.000 2.414 117 G HA2 0.243 4.203 3.960 -0.000 0.000 0.236 117 G HA3 0.243 4.203 3.960 -0.000 0.000 0.236 117 G C 0.499 175.408 174.900 0.016 0.000 1.293 117 G CA 0.202 45.310 45.100 0.015 0.000 0.869 117 G HN 1.046 nan 8.290 nan 0.000 0.556 118 I N 1.654 122.236 120.570 0.020 0.000 2.264 118 I HA -0.169 4.000 4.170 -0.000 0.000 0.248 118 I C 2.745 178.873 176.117 0.018 0.000 1.111 118 I CA 1.354 62.667 61.300 0.022 0.000 1.382 118 I CB -0.083 37.935 38.000 0.030 0.000 1.060 118 I HN 0.624 nan 8.210 nan 0.000 0.418 119 R N 0.222 120.732 120.500 0.016 0.000 2.120 119 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 119 R C 1.858 178.165 176.300 0.011 0.000 1.123 119 R CA 1.247 57.355 56.100 0.013 0.000 0.975 119 R CB -0.360 29.947 30.300 0.012 0.000 0.866 119 R HN 0.410 nan 8.270 nan 0.000 0.446 120 E N 0.550 120.757 120.200 0.012 0.000 2.338 120 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 120 E C 1.665 178.272 176.600 0.011 0.000 1.007 120 E CA 0.851 57.257 56.400 0.010 0.000 0.849 120 E CB 0.072 29.777 29.700 0.010 0.000 0.774 120 E HN 0.419 nan 8.360 nan 0.000 0.506 121 L N -0.394 120.836 121.223 0.012 0.000 2.585 121 L HA 0.156 4.496 4.340 -0.000 0.000 0.226 121 L C 0.495 177.373 176.870 0.012 0.000 1.113 121 L CA -0.039 54.809 54.840 0.013 0.000 0.876 121 L CB 0.519 42.587 42.059 0.015 0.000 1.072 121 L HN -0.032 nan 8.230 nan 0.000 0.468 122 L N 1.133 122.362 121.223 0.011 0.000 2.420 122 L HA 0.400 4.740 4.340 -0.000 0.000 0.260 122 L C -2.175 174.701 176.870 0.008 0.000 1.508 122 L CA -1.133 53.713 54.840 0.010 0.000 0.835 122 L CB 0.530 42.596 42.059 0.011 0.000 1.018 122 L HN -0.177 nan 8.230 nan 0.000 0.520 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.104 63.100 0.006 0.000 0.800 123 P CB 0.000 31.704 31.700 0.006 0.000 0.726