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 3ieu_1_A DATA FIRST_RESID 4 DATA SEQUENCE DKSYCGFIAI VGRPNVGKST LLNKLLGQKI SITSRKAQTT RHRIVGIHTE DATA SEQUENCE GAYQAIYVDT PGLHMEEKRA INRLMNKAAS SSIGDVELVI FVVEGTRWTP DATA SEQUENCE DDEMVLNKLR EGKAPVILAV NKVDNVQEKA DLLPHLQFLA SQMNFLDIVP DATA SEQUENCE ISAETGLNVD TIAAIVRKHL PEATHHFPED YITDRSQRFM ASEIIREKLM DATA SEQUENCE RFLGAELPYS VTVEIERFVS NERGGYDING LILVEREGQK KMVIGNKGAK DATA SEQUENCE IKTIGIEARK DMQEMFEAPV HLELWVKVKS GWADDERALR SLG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.246 176.300 -0.090 0.000 2.045 4 D CA 0.000 53.982 54.000 -0.029 0.000 0.868 4 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 5 K N -0.222 120.086 120.400 -0.154 0.000 2.096 5 K HA 0.711 5.029 4.320 -0.003 0.000 0.263 5 K C 0.221 176.567 176.600 -0.424 0.000 1.013 5 K CA -0.357 55.775 56.287 -0.258 0.000 1.218 5 K CB 0.147 32.492 32.500 -0.257 0.000 1.961 5 K HN 0.106 nan 8.250 nan 0.000 0.851 6 S N -0.765 114.589 115.700 -0.577 0.000 2.671 6 S HA 0.760 5.228 4.470 -0.003 0.000 0.299 6 S C -1.248 172.803 174.600 -0.915 0.000 1.116 6 S CA -0.757 57.087 58.200 -0.595 0.000 0.912 6 S CB 0.969 63.958 63.200 -0.351 0.000 1.130 6 S HN 0.344 nan 8.310 nan 0.000 0.501 7 Y N -0.852 119.369 120.300 -0.132 0.000 2.457 7 Y HA 0.725 5.273 4.550 -0.004 0.000 0.343 7 Y C -0.226 175.643 175.900 -0.052 0.000 0.994 7 Y CA -1.017 57.039 58.100 -0.072 0.000 1.031 7 Y CB 1.993 40.432 38.460 -0.035 0.000 1.246 7 Y HN 1.056 nan 8.280 nan 0.000 0.449 8 C N 2.101 121.431 119.300 0.050 0.000 2.931 8 C HA 0.956 5.414 4.460 -0.003 0.000 0.370 8 C C -0.319 174.612 174.990 -0.099 0.000 1.071 8 C CA 0.192 59.157 59.018 -0.089 0.000 1.266 8 C CB 0.499 28.137 27.740 -0.170 0.000 1.691 8 C HN 1.201 nan 8.230 nan 0.000 0.511 9 G N 3.085 111.782 108.800 -0.171 0.000 2.550 9 G HA2 0.667 4.625 3.960 -0.003 0.000 0.293 9 G HA3 0.667 4.625 3.960 -0.003 0.000 0.293 9 G C -1.865 172.845 174.900 -0.318 0.000 1.402 9 G CA -0.535 44.478 45.100 -0.145 0.000 0.784 9 G HN 0.612 nan 8.290 nan 0.000 0.482 10 F N 0.519 120.479 119.950 0.018 0.000 2.420 10 F HA 0.611 5.136 4.527 -0.003 0.000 0.342 10 F C 0.199 175.967 175.800 -0.054 0.000 1.113 10 F CA -0.747 57.243 58.000 -0.016 0.000 1.059 10 F CB 1.811 40.825 39.000 0.023 0.000 1.128 10 F HN -0.017 nan 8.300 nan 0.000 0.475 11 I N 3.296 123.876 120.570 0.016 0.000 2.418 11 I HA 0.440 4.608 4.170 -0.003 0.000 0.287 11 I C 0.072 176.259 176.117 0.115 0.000 1.008 11 I CA -0.949 60.345 61.300 -0.011 0.000 1.104 11 I CB 1.041 38.901 38.000 -0.232 0.000 1.264 11 I HN 0.589 nan 8.210 nan 0.000 0.438 12 A N 7.663 130.558 122.820 0.125 0.000 2.316 12 A HA 0.789 5.107 4.320 -0.003 0.000 0.284 12 A C -0.222 177.461 177.584 0.165 0.000 1.115 12 A CA -0.347 51.772 52.037 0.138 0.000 0.812 12 A CB 0.639 19.689 19.000 0.083 0.000 1.064 12 A HN 0.663 nan 8.150 nan 0.000 0.489 13 I N 2.689 123.355 120.570 0.160 0.000 2.410 13 I HA 0.448 4.616 4.170 -0.003 0.000 0.286 13 I C -0.425 175.756 176.117 0.106 0.000 1.009 13 I CA -0.660 60.719 61.300 0.131 0.000 1.111 13 I CB 1.682 39.742 38.000 0.100 0.000 1.262 13 I HN 0.580 nan 8.210 nan 0.000 0.443 14 V N 2.446 122.441 119.914 0.135 0.000 3.141 14 V HA 1.118 5.235 4.120 -0.003 0.000 0.312 14 V C -0.152 176.090 176.094 0.245 0.000 1.157 14 V CA -0.709 61.674 62.300 0.138 0.000 1.041 14 V CB 1.729 33.601 31.823 0.081 0.000 1.071 14 V HN 1.001 nan 8.190 nan 0.000 0.441 15 G N 1.355 110.285 108.800 0.217 0.000 2.351 15 G HA2 0.323 4.281 3.960 -0.003 0.000 0.472 15 G HA3 0.323 4.281 3.960 -0.003 0.000 0.472 15 G C -0.664 174.307 174.900 0.119 0.000 1.570 15 G CA -0.502 44.764 45.100 0.278 0.000 0.921 15 G HN 1.567 nan 8.290 nan 0.000 0.674 16 R N 1.067 121.622 120.500 0.091 0.000 2.817 16 R HA 0.356 4.694 4.340 -0.003 0.000 0.264 16 R C -2.305 174.001 176.300 0.011 0.000 1.009 16 R CA -0.523 55.591 56.100 0.024 0.000 1.133 16 R CB -0.331 29.962 30.300 -0.013 0.000 1.013 16 R HN 0.265 nan 8.270 nan 0.000 0.453 17 P HA 0.016 nan 4.420 nan 0.000 0.264 17 P C -0.726 176.569 177.300 -0.009 0.000 1.193 17 P CA 0.464 63.562 63.100 -0.003 0.000 0.763 17 P CB 0.388 32.084 31.700 -0.005 0.000 0.810 18 N N 0.132 118.826 118.700 -0.010 0.000 2.997 18 N HA -0.157 4.581 4.740 -0.003 0.000 0.214 18 N C 0.614 176.112 175.510 -0.021 0.000 0.904 18 N CA 0.978 54.019 53.050 -0.016 0.000 1.021 18 N CB -1.679 36.798 38.487 -0.016 0.000 1.040 18 N HN 0.250 nan 8.380 nan 0.000 0.573 19 V N -2.914 116.987 119.914 -0.021 0.000 3.041 19 V HA 0.469 4.587 4.120 -0.003 0.000 0.260 19 V C 1.551 177.623 176.094 -0.037 0.000 1.105 19 V CA 1.682 63.962 62.300 -0.032 0.000 1.125 19 V CB -0.109 31.691 31.823 -0.038 0.000 0.730 19 V HN 0.725 nan 8.190 nan 0.000 0.479 20 G N 0.087 108.869 108.800 -0.030 0.000 2.141 20 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.164 20 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.164 20 G C 0.520 175.398 174.900 -0.037 0.000 1.009 20 G CA 0.278 45.356 45.100 -0.036 0.000 0.677 20 G HN 0.481 nan 8.290 nan 0.000 0.508 21 K N 0.591 120.976 120.400 -0.025 0.000 2.020 21 K HA -0.126 4.192 4.320 -0.003 0.000 0.212 21 K C 2.592 179.168 176.600 -0.040 0.000 1.050 21 K CA 1.970 58.243 56.287 -0.023 0.000 0.929 21 K CB -0.301 32.200 32.500 0.001 0.000 0.714 21 K HN 0.363 nan 8.250 nan 0.000 0.443 22 S N 0.575 116.257 115.700 -0.030 0.000 2.402 22 S HA -0.095 4.373 4.470 -0.003 0.000 0.229 22 S C 2.019 176.591 174.600 -0.047 0.000 1.021 22 S CA 1.589 59.770 58.200 -0.033 0.000 0.974 22 S CB -0.341 62.851 63.200 -0.013 0.000 0.800 22 S HN 0.337 nan 8.310 nan 0.000 0.484 23 T N 2.728 117.255 114.554 -0.046 0.000 2.821 23 T HA 0.011 4.359 4.350 -0.003 0.000 0.267 23 T C 1.778 176.436 174.700 -0.070 0.000 1.046 23 T CA 1.061 63.131 62.100 -0.050 0.000 1.139 23 T CB -0.361 68.479 68.868 -0.046 0.000 0.871 23 T HN 0.281 nan 8.240 nan 0.000 0.454 24 L N 1.188 122.362 121.223 -0.082 0.000 2.095 24 L HA 0.193 4.531 4.340 -0.003 0.000 0.204 24 L C 2.127 178.898 176.870 -0.165 0.000 1.080 24 L CA 1.246 56.022 54.840 -0.107 0.000 0.759 24 L CB -0.921 41.081 42.059 -0.095 0.000 0.914 24 L HN 0.122 nan 8.230 nan 0.000 0.439 25 L N 0.592 121.706 121.223 -0.182 0.000 2.021 25 L HA -0.268 4.070 4.340 -0.003 0.000 0.215 25 L C 2.170 178.909 176.870 -0.218 0.000 1.074 25 L CA 1.978 56.653 54.840 -0.275 0.000 0.760 25 L CB -1.276 40.666 42.059 -0.194 0.000 0.889 25 L HN 0.409 nan 8.230 nan 0.000 0.433 26 N N -0.393 118.234 118.700 -0.123 0.000 2.188 26 N HA -0.139 4.599 4.740 -0.003 0.000 0.184 26 N C 1.782 177.241 175.510 -0.085 0.000 1.018 26 N CA 0.974 53.978 53.050 -0.078 0.000 0.858 26 N CB -0.210 38.254 38.487 -0.038 0.000 0.989 26 N HN 0.375 nan 8.380 nan 0.000 0.426 27 K N 0.718 121.058 120.400 -0.101 0.000 2.148 27 K HA 0.038 4.355 4.320 -0.003 0.000 0.204 27 K C 2.005 178.521 176.600 -0.140 0.000 1.050 27 K CA 0.416 56.645 56.287 -0.097 0.000 0.942 27 K CB -0.228 32.218 32.500 -0.091 0.000 0.724 27 K HN 0.232 nan 8.250 nan 0.000 0.446 28 L N 0.609 121.709 121.223 -0.204 0.000 2.093 28 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 28 L C 2.243 178.907 176.870 -0.343 0.000 1.085 28 L CA 0.792 55.461 54.840 -0.284 0.000 0.755 28 L CB -0.346 41.486 42.059 -0.377 0.000 0.904 28 L HN 0.071 nan 8.230 nan 0.000 0.435 29 L N -0.437 120.660 121.223 -0.210 0.000 2.291 29 L HA 0.008 4.346 4.340 -0.003 0.000 0.214 29 L C 1.722 178.598 176.870 0.011 0.000 1.120 29 L CA 0.774 55.579 54.840 -0.059 0.000 0.799 29 L CB -0.781 41.291 42.059 0.022 0.000 0.925 29 L HN 0.485 nan 8.230 nan 0.000 0.446 30 G N -0.610 108.169 108.800 -0.035 0.000 2.166 30 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.260 30 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.260 30 G C 0.314 175.266 174.900 0.087 0.000 0.986 30 G CA -0.062 45.052 45.100 0.024 0.000 0.683 30 G HN 0.320 nan 8.290 nan 0.000 0.527 31 Q N -0.281 119.567 119.800 0.079 0.000 2.337 31 Q HA 0.238 4.576 4.340 -0.003 0.000 0.270 31 Q C 1.505 177.551 176.000 0.077 0.000 1.002 31 Q CA 0.211 56.061 55.803 0.078 0.000 0.888 31 Q CB 1.063 29.841 28.738 0.067 0.000 1.222 31 Q HN 0.520 nan 8.270 nan 0.000 0.400 32 K N 2.090 122.526 120.400 0.059 0.000 2.057 32 K HA -0.015 4.303 4.320 -0.003 0.000 0.207 32 K C 0.366 176.974 176.600 0.014 0.000 1.049 32 K CA 0.898 57.203 56.287 0.029 0.000 0.931 32 K CB 0.286 32.725 32.500 -0.103 0.000 0.714 32 K HN 0.507 nan 8.250 nan 0.000 0.440 33 I N 0.522 121.095 120.570 0.004 0.000 2.377 33 I HA 0.133 4.301 4.170 -0.003 0.000 0.293 33 I C -0.286 175.838 176.117 0.012 0.000 0.987 33 I CA -0.552 60.749 61.300 0.002 0.000 1.185 33 I CB 2.015 40.008 38.000 -0.011 0.000 1.341 33 I HN -0.078 nan 8.210 nan 0.000 0.455 34 S N 5.743 121.449 115.700 0.009 0.000 2.677 34 S HA 0.705 5.173 4.470 -0.003 0.000 0.304 34 S C -0.522 174.078 174.600 0.000 0.000 1.108 34 S CA -0.628 57.580 58.200 0.013 0.000 0.944 34 S CB 1.935 65.142 63.200 0.012 0.000 1.127 34 S HN 0.349 nan 8.310 nan 0.000 0.511 35 I N 2.104 122.682 120.570 0.013 0.000 2.498 35 I HA 0.403 4.571 4.170 -0.003 0.000 0.290 35 I C 0.059 176.192 176.117 0.026 0.000 1.032 35 I CA -0.517 60.782 61.300 -0.002 0.000 1.073 35 I CB 2.186 40.167 38.000 -0.032 0.000 1.251 35 I HN 0.683 nan 8.210 nan 0.000 0.426 36 T N 1.280 115.842 114.554 0.014 0.000 2.940 36 T HA 0.618 4.966 4.350 -0.003 0.000 0.288 36 T C -0.439 174.280 174.700 0.030 0.000 1.045 36 T CA -0.872 61.241 62.100 0.022 0.000 1.018 36 T CB 2.054 70.925 68.868 0.005 0.000 1.151 36 T HN 0.476 nan 8.240 nan 0.000 0.529 37 S N -0.272 115.448 115.700 0.033 0.000 2.511 37 S HA 0.288 4.756 4.470 -0.003 0.000 0.233 37 S C 0.587 175.203 174.600 0.027 0.000 1.104 37 S CA -0.835 57.388 58.200 0.038 0.000 1.129 37 S CB 0.498 63.731 63.200 0.055 0.000 1.159 37 S HN 0.674 nan 8.310 nan 0.000 0.451 38 R N 2.458 122.972 120.500 0.024 0.000 2.369 38 R HA -0.042 4.296 4.340 -0.003 0.000 0.200 38 R C 1.422 177.733 176.300 0.019 0.000 1.046 38 R CA 0.725 56.835 56.100 0.017 0.000 1.057 38 R CB -0.225 30.085 30.300 0.016 0.000 0.888 38 R HN 0.656 nan 8.270 nan 0.000 0.474 39 K N 0.241 120.654 120.400 0.022 0.000 2.202 39 K HA 0.141 4.459 4.320 -0.003 0.000 0.201 39 K C 0.571 177.178 176.600 0.012 0.000 1.051 39 K CA 0.809 57.108 56.287 0.019 0.000 0.977 39 K CB -0.006 32.507 32.500 0.022 0.000 0.792 39 K HN -0.030 nan 8.250 nan 0.000 0.469 40 A N 1.525 124.354 122.820 0.014 0.000 1.550 40 A HA -0.151 4.167 4.320 -0.003 0.000 0.204 40 A C -0.252 177.332 177.584 0.000 0.000 1.224 40 A CA 1.255 53.297 52.037 0.008 0.000 0.680 40 A CB -1.780 17.224 19.000 0.007 0.000 1.156 40 A HN 0.677 nan 8.150 nan 0.000 0.204 41 Q N 1.420 121.217 119.800 -0.006 0.000 2.399 41 Q HA 0.833 5.171 4.340 -0.003 0.000 0.276 41 Q C -0.190 175.791 176.000 -0.031 0.000 1.098 41 Q CA -0.111 55.683 55.803 -0.016 0.000 0.827 41 Q CB 1.400 30.128 28.738 -0.016 0.000 1.386 41 Q HN 0.598 nan 8.270 nan 0.000 0.443 42 T N 2.166 116.697 114.554 -0.037 0.000 2.806 42 T HA 0.463 4.811 4.350 -0.003 0.000 0.290 42 T C -0.549 174.098 174.700 -0.088 0.000 0.966 42 T CA -0.070 61.996 62.100 -0.057 0.000 1.060 42 T CB 0.829 69.672 68.868 -0.041 0.000 0.927 42 T HN 0.694 nan 8.240 nan 0.000 0.485 43 T N 2.190 116.652 114.554 -0.154 0.000 2.923 43 T HA 0.438 4.786 4.350 -0.003 0.000 0.281 43 T C 1.227 175.785 174.700 -0.235 0.000 0.995 43 T CA -0.706 61.245 62.100 -0.249 0.000 0.985 43 T CB 1.203 69.768 68.868 -0.504 0.000 1.114 43 T HN 0.470 nan 8.240 nan 0.000 0.548 44 R N -0.882 119.496 120.500 -0.203 0.000 2.240 44 R HA 0.117 4.455 4.340 -0.003 0.000 0.203 44 R C 1.652 177.928 176.300 -0.040 0.000 1.011 44 R CA 1.442 57.498 56.100 -0.074 0.000 1.007 44 R CB -0.185 30.120 30.300 0.008 0.000 0.911 44 R HN 0.876 nan 8.270 nan 0.000 0.468 45 H N -2.651 116.430 119.070 0.020 0.000 2.874 45 H HA 0.367 4.921 4.556 -0.004 0.000 0.264 45 H C 0.209 175.556 175.328 0.031 0.000 1.007 45 H CA -0.282 55.782 56.048 0.027 0.000 1.207 45 H CB 0.413 30.210 29.762 0.059 0.000 1.487 45 H HN -0.109 nan 8.280 nan 0.000 0.505 46 R N -0.155 120.222 120.500 -0.205 0.000 3.994 46 R HA -0.168 4.170 4.340 -0.003 0.000 0.403 46 R C -0.621 175.743 176.300 0.107 0.000 1.126 46 R CA 1.022 57.093 56.100 -0.048 0.000 1.143 46 R CB -2.822 27.473 30.300 -0.010 0.000 1.695 46 R HN 0.450 nan 8.270 nan 0.000 0.555 47 I N 1.814 122.575 120.570 0.318 0.000 2.496 47 I HA 0.002 4.170 4.170 -0.003 0.000 0.285 47 I C 1.964 178.191 176.117 0.184 0.000 1.080 47 I CA 0.091 61.565 61.300 0.290 0.000 1.404 47 I CB 1.262 39.436 38.000 0.290 0.000 1.403 47 I HN -0.044 nan 8.210 nan 0.000 0.539 48 V N 2.378 122.375 119.914 0.138 0.000 3.635 48 V HA 0.623 4.741 4.120 -0.003 0.000 0.266 48 V C 0.596 176.734 176.094 0.074 0.000 1.316 48 V CA 0.376 62.729 62.300 0.088 0.000 1.060 48 V CB 0.137 32.005 31.823 0.075 0.000 0.820 48 V HN 0.868 nan 8.190 nan 0.000 0.447 49 G N -0.005 108.857 108.800 0.104 0.000 2.411 49 G HA2 0.579 4.536 3.960 -0.003 0.000 0.295 49 G HA3 0.579 4.536 3.960 -0.003 0.000 0.295 49 G C -1.822 173.164 174.900 0.144 0.000 1.542 49 G CA -0.685 44.471 45.100 0.093 0.000 0.814 49 G HN 0.217 nan 8.290 nan 0.000 0.557 50 I N 1.486 122.108 120.570 0.087 0.000 2.478 50 I HA 0.321 4.489 4.170 -0.003 0.000 0.287 50 I C -0.617 175.593 176.117 0.155 0.000 1.042 50 I CA -0.768 60.563 61.300 0.051 0.000 1.067 50 I CB 2.273 40.172 38.000 -0.167 0.000 1.233 50 I HN 0.604 nan 8.210 nan 0.000 0.431 51 H N 5.725 124.863 119.070 0.114 0.000 2.541 51 H HA 0.441 4.995 4.556 -0.004 0.000 0.316 51 H C -1.255 174.099 175.328 0.044 0.000 1.043 51 H CA -0.237 55.881 56.048 0.116 0.000 1.232 51 H CB 1.303 31.200 29.762 0.225 0.000 1.406 51 H HN 0.498 nan 8.280 nan 0.000 0.469 52 T N 5.660 120.000 114.554 -0.357 0.000 2.833 52 T HA 0.175 4.523 4.350 -0.003 0.000 0.297 52 T C -0.402 174.114 174.700 -0.308 0.000 1.015 52 T CA -0.665 61.268 62.100 -0.278 0.000 0.963 52 T CB 1.109 69.916 68.868 -0.103 0.000 0.955 52 T HN 0.640 nan 8.240 nan 0.000 0.449 53 E N 2.507 122.583 120.200 -0.208 0.000 2.343 53 E HA 0.488 4.836 4.350 -0.003 0.000 0.260 53 E C 0.768 177.451 176.600 0.138 0.000 0.908 53 E CA -0.166 56.195 56.400 -0.064 0.000 0.814 53 E CB 0.915 30.560 29.700 -0.092 0.000 1.302 53 E HN 0.829 nan 8.360 nan 0.000 0.408 54 G N 3.550 112.425 108.800 0.126 0.000 2.601 54 G HA2 -0.429 3.529 3.960 -0.003 0.000 0.306 54 G HA3 -0.429 3.529 3.960 -0.003 0.000 0.306 54 G C 0.755 175.738 174.900 0.138 0.000 1.172 54 G CA 0.449 45.637 45.100 0.146 0.000 0.966 54 G HN 0.849 nan 8.290 nan 0.000 0.542 55 A N -0.506 122.357 122.820 0.072 0.000 2.387 55 A HA 0.653 4.971 4.320 -0.003 0.000 0.234 55 A C 0.185 177.685 177.584 -0.141 0.000 1.253 55 A CA 0.441 52.411 52.037 -0.112 0.000 0.894 55 A CB 0.103 18.925 19.000 -0.296 0.000 0.963 55 A HN 0.719 nan 8.150 nan 0.000 0.508 56 Y N -0.076 120.343 120.300 0.199 0.000 2.328 56 Y HA 0.543 5.091 4.550 -0.004 0.000 0.337 56 Y C 0.218 176.034 175.900 -0.140 0.000 0.966 56 Y CA -0.614 57.540 58.100 0.089 0.000 1.136 56 Y CB 1.219 39.721 38.460 0.070 0.000 1.170 56 Y HN 0.309 nan 8.280 nan 0.000 0.470 57 Q N 2.881 122.564 119.800 -0.195 0.000 2.339 57 Q HA 0.793 5.131 4.340 -0.003 0.000 0.268 57 Q C -1.574 174.301 176.000 -0.208 0.000 1.027 57 Q CA -0.784 54.806 55.803 -0.356 0.000 0.759 57 Q CB 1.243 29.514 28.738 -0.779 0.000 1.244 57 Q HN 0.826 nan 8.270 nan 0.000 0.464 58 A N 5.312 128.045 122.820 -0.144 0.000 2.288 58 A HA 0.598 4.916 4.320 -0.003 0.000 0.320 58 A C -0.733 176.635 177.584 -0.360 0.000 1.217 58 A CA -0.661 51.215 52.037 -0.268 0.000 0.840 58 A CB 0.484 19.316 19.000 -0.280 0.000 1.179 58 A HN 0.852 nan 8.150 nan 0.000 0.504 59 I N 3.223 123.526 120.570 -0.444 0.000 2.337 59 I HA 0.197 4.365 4.170 -0.003 0.000 0.285 59 I C -1.095 174.895 176.117 -0.212 0.000 1.041 59 I CA -0.270 60.829 61.300 -0.335 0.000 1.199 59 I CB 0.396 38.078 38.000 -0.530 0.000 1.370 59 I HN 0.577 nan 8.210 nan 0.000 0.470 60 Y N 6.117 126.437 120.300 0.034 0.000 2.393 60 Y HA 0.390 4.938 4.550 -0.003 0.000 0.338 60 Y C 0.594 176.563 175.900 0.114 0.000 1.029 60 Y CA -0.492 57.653 58.100 0.075 0.000 1.239 60 Y CB 0.853 39.338 38.460 0.042 0.000 1.170 60 Y HN 0.362 nan 8.280 nan 0.000 0.515 61 V N -0.557 119.520 119.914 0.271 0.000 3.204 61 V HA 0.595 4.713 4.120 -0.003 0.000 0.316 61 V C -0.069 176.112 176.094 0.144 0.000 1.160 61 V CA -0.773 61.647 62.300 0.200 0.000 1.044 61 V CB 2.241 34.171 31.823 0.177 0.000 1.136 61 V HN 0.697 nan 8.190 nan 0.000 0.455 62 D N -1.197 119.255 120.400 0.086 0.000 2.513 62 D HA 0.190 4.827 4.640 -0.003 0.000 0.222 62 D C 0.433 176.751 176.300 0.030 0.000 1.210 62 D CA 0.260 54.295 54.000 0.058 0.000 0.825 62 D CB 0.485 41.308 40.800 0.039 0.000 1.037 62 D HN 0.706 nan 8.370 nan 0.000 0.506 63 T N 0.611 115.175 114.554 0.017 0.000 2.856 63 T HA 0.402 4.750 4.350 -0.003 0.000 0.283 63 T C -1.947 172.741 174.700 -0.020 0.000 1.008 63 T CA -1.951 60.141 62.100 -0.013 0.000 0.997 63 T CB 2.161 71.004 68.868 -0.042 0.000 0.992 63 T HN -0.297 nan 8.240 nan 0.000 0.454 64 P HA 0.190 nan 4.420 nan 0.000 0.221 64 P C 0.575 177.835 177.300 -0.067 0.000 1.150 64 P CA 0.513 63.594 63.100 -0.033 0.000 0.800 64 P CB 0.099 31.774 31.700 -0.042 0.000 0.787 65 G N -0.353 108.364 108.800 -0.139 0.000 2.682 65 G HA2 0.563 4.520 3.960 -0.003 0.000 0.300 65 G HA3 0.563 4.520 3.960 -0.003 0.000 0.300 65 G C -1.591 173.054 174.900 -0.424 0.000 1.391 65 G CA -0.559 44.389 45.100 -0.253 0.000 0.990 65 G HN -0.020 nan 8.290 nan 0.000 0.501 66 L N 2.808 123.786 121.223 -0.408 0.000 2.275 66 L HA 0.447 4.785 4.340 -0.003 0.000 0.288 66 L C -0.155 176.475 176.870 -0.400 0.000 1.046 66 L CA -0.973 53.641 54.840 -0.377 0.000 0.805 66 L CB 1.140 42.986 42.059 -0.354 0.000 1.193 66 L HN 0.445 nan 8.230 nan 0.000 0.426 67 H N 3.441 122.468 119.070 -0.072 0.000 2.567 67 H HA 0.313 4.867 4.556 -0.003 0.000 0.345 67 H C 0.734 176.030 175.328 -0.053 0.000 1.169 67 H CA -0.874 55.142 56.048 -0.054 0.000 1.227 67 H CB 1.844 31.583 29.762 -0.039 0.000 1.607 67 H HN 0.552 nan 8.280 nan 0.000 0.534 68 M N 0.522 120.184 119.600 0.102 0.000 2.108 68 M HA -0.208 4.270 4.480 -0.003 0.000 0.257 68 M C 1.926 178.238 176.300 0.020 0.000 1.071 68 M CA 1.435 56.755 55.300 0.033 0.000 1.093 68 M CB -0.849 31.764 32.600 0.022 0.000 1.345 68 M HN 0.736 nan 8.290 nan 0.000 0.403 69 E N 0.268 120.487 120.200 0.033 0.000 2.130 69 E HA -0.244 4.104 4.350 -0.003 0.000 0.196 69 E C 1.638 178.250 176.600 0.020 0.000 0.998 69 E CA 1.739 58.152 56.400 0.023 0.000 0.806 69 E CB 0.107 29.822 29.700 0.025 0.000 0.738 69 E HN 0.645 nan 8.360 nan 0.000 0.459 70 E N -0.022 120.187 120.200 0.015 0.000 2.086 70 E HA -0.056 4.292 4.350 -0.003 0.000 0.190 70 E C 2.060 178.650 176.600 -0.017 0.000 0.975 70 E CA 0.543 56.945 56.400 0.004 0.000 0.813 70 E CB 0.121 29.809 29.700 -0.020 0.000 0.768 70 E HN 0.138 nan 8.360 nan 0.000 0.457 71 K N 0.787 121.153 120.400 -0.057 0.000 2.160 71 K HA -0.160 4.157 4.320 -0.003 0.000 0.206 71 K C 2.165 178.740 176.600 -0.041 0.000 1.047 71 K CA 1.032 57.271 56.287 -0.081 0.000 0.930 71 K CB -0.120 32.325 32.500 -0.091 0.000 0.720 71 K HN 0.019 nan 8.250 nan 0.000 0.450 72 R N 0.306 120.796 120.500 -0.016 0.000 2.075 72 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 72 R C 2.394 178.701 176.300 0.012 0.000 1.126 72 R CA 1.112 57.208 56.100 -0.006 0.000 0.963 72 R CB -0.237 30.064 30.300 0.001 0.000 0.858 72 R HN 0.191 nan 8.270 nan 0.000 0.435 73 A N 0.924 123.767 122.820 0.039 0.000 1.933 73 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 73 A C 2.065 179.705 177.584 0.095 0.000 1.175 73 A CA 1.151 53.239 52.037 0.086 0.000 0.628 73 A CB -0.401 18.675 19.000 0.127 0.000 0.814 73 A HN 0.196 nan 8.150 nan 0.000 0.444 74 I N -0.108 120.507 120.570 0.075 0.000 2.315 74 I HA -0.230 3.938 4.170 -0.003 0.000 0.248 74 I C 2.167 178.264 176.117 -0.034 0.000 1.117 74 I CA 0.991 62.321 61.300 0.051 0.000 1.404 74 I CB -0.354 37.682 38.000 0.060 0.000 1.071 74 I HN 0.274 nan 8.210 nan 0.000 0.419 75 N N 0.778 119.442 118.700 -0.058 0.000 2.166 75 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 75 N C 1.923 177.400 175.510 -0.054 0.000 1.019 75 N CA 1.106 54.102 53.050 -0.091 0.000 0.856 75 N CB -0.209 38.233 38.487 -0.075 0.000 0.993 75 N HN 0.279 nan 8.380 nan 0.000 0.426 76 R N 0.402 120.895 120.500 -0.012 0.000 2.080 76 R HA -0.122 4.216 4.340 -0.003 0.000 0.236 76 R C 2.119 178.436 176.300 0.029 0.000 1.137 76 R CA 0.997 57.105 56.100 0.013 0.000 0.943 76 R CB -0.645 29.675 30.300 0.034 0.000 0.846 76 R HN 0.149 nan 8.270 nan 0.000 0.431 77 L N 0.905 122.145 121.223 0.029 0.000 2.051 77 L HA -0.215 4.123 4.340 -0.003 0.000 0.214 77 L C 1.970 178.936 176.870 0.159 0.000 1.076 77 L CA 1.895 56.774 54.840 0.066 0.000 0.758 77 L CB -0.232 41.800 42.059 -0.045 0.000 0.890 77 L HN 0.216 nan 8.230 nan 0.000 0.433 78 M N -1.168 118.431 119.600 -0.002 0.000 2.558 78 M HA 0.038 4.516 4.480 -0.003 0.000 0.255 78 M C 0.241 176.521 176.300 -0.033 0.000 1.113 78 M CA 0.675 55.892 55.300 -0.138 0.000 1.097 78 M CB -0.273 32.063 32.600 -0.439 0.000 1.426 78 M HN 0.391 nan 8.290 nan 0.000 0.488 79 N N 1.156 119.859 118.700 0.005 0.000 2.780 79 N HA -0.141 4.597 4.740 -0.003 0.000 0.248 79 N C -0.874 174.622 175.510 -0.023 0.000 1.102 79 N CA 0.515 53.571 53.050 0.010 0.000 0.697 79 N CB -0.960 37.553 38.487 0.044 0.000 1.028 79 N HN 0.378 nan 8.380 nan 0.000 0.554 80 K N 0.378 120.746 120.400 -0.054 0.000 2.156 80 K HA 0.699 5.017 4.320 -0.003 0.000 0.250 80 K C 0.246 176.821 176.600 -0.041 0.000 0.955 80 K CA -0.565 55.686 56.287 -0.060 0.000 0.855 80 K CB 1.273 33.712 32.500 -0.102 0.000 1.101 80 K HN 0.198 nan 8.250 nan 0.000 0.434 81 A N 1.242 124.043 122.820 -0.032 0.000 2.598 81 A HA 0.038 4.356 4.320 -0.003 0.000 0.239 81 A C 1.195 178.763 177.584 -0.027 0.000 1.032 81 A CA 0.881 52.904 52.037 -0.023 0.000 0.760 81 A CB -0.076 18.913 19.000 -0.018 0.000 0.946 81 A HN 0.901 nan 8.150 nan 0.000 0.512 82 A N 2.310 125.118 122.820 -0.019 0.000 2.125 82 A HA 0.012 4.330 4.320 -0.003 0.000 0.219 82 A C 1.977 179.548 177.584 -0.021 0.000 1.156 82 A CA 1.824 53.849 52.037 -0.020 0.000 0.671 82 A CB -0.528 18.465 19.000 -0.011 0.000 0.794 82 A HN 1.587 nan 8.150 nan 0.000 0.459 83 S N -1.002 114.688 115.700 -0.017 0.000 2.577 83 S HA 0.235 4.703 4.470 -0.003 0.000 0.219 83 S C 0.702 175.294 174.600 -0.013 0.000 0.962 83 S CA 0.250 58.442 58.200 -0.013 0.000 0.921 83 S CB -0.327 62.868 63.200 -0.008 0.000 0.789 83 S HN 0.322 nan 8.310 nan 0.000 0.497 84 S N 3.347 119.035 115.700 -0.020 0.000 2.560 84 S HA 0.302 4.770 4.470 -0.003 0.000 0.284 84 S C 0.631 175.227 174.600 -0.007 0.000 1.327 84 S CA -0.405 57.785 58.200 -0.015 0.000 1.055 84 S CB 0.190 63.371 63.200 -0.031 0.000 0.868 84 S HN 0.687 nan 8.310 nan 0.000 0.506 85 S N 4.560 120.275 115.700 0.025 0.000 2.585 85 S HA 0.557 5.025 4.470 -0.003 0.000 0.273 85 S C -0.246 174.400 174.600 0.077 0.000 1.339 85 S CA -0.594 57.634 58.200 0.045 0.000 1.028 85 S CB 0.199 63.435 63.200 0.059 0.000 0.906 85 S HN 0.640 nan 8.310 nan 0.000 0.528 86 I N 1.345 121.953 120.570 0.063 0.000 2.571 86 I HA 0.429 4.597 4.170 -0.003 0.000 0.289 86 I C 0.985 177.176 176.117 0.124 0.000 1.115 86 I CA -0.887 60.472 61.300 0.099 0.000 1.045 86 I CB 2.102 40.056 38.000 -0.076 0.000 1.238 86 I HN 0.926 nan 8.210 nan 0.000 0.424 87 G N 4.501 113.490 108.800 0.314 0.000 2.418 87 G HA2 0.157 4.115 3.960 -0.003 0.000 0.276 87 G HA3 0.157 4.115 3.960 -0.003 0.000 0.276 87 G C -0.528 174.414 174.900 0.070 0.000 1.442 87 G CA -0.088 45.149 45.100 0.228 0.000 1.066 87 G HN 0.588 nan 8.290 nan 0.000 0.553 88 D N -1.693 118.769 120.400 0.104 0.000 2.423 88 D HA 0.329 4.966 4.640 -0.003 0.000 0.235 88 D C -0.199 176.159 176.300 0.096 0.000 1.011 88 D CA -0.463 53.538 54.000 0.002 0.000 0.963 88 D CB 2.451 43.254 40.800 0.005 0.000 1.349 88 D HN 0.087 nan 8.370 nan 0.000 0.508 89 V N 2.112 122.043 119.914 0.028 0.000 2.584 89 V HA -0.096 4.022 4.120 -0.003 0.000 0.303 89 V C 1.418 177.575 176.094 0.105 0.000 1.035 89 V CA 0.968 63.328 62.300 0.101 0.000 1.172 89 V CB 0.387 32.231 31.823 0.034 0.000 0.896 89 V HN 0.485 nan 8.190 nan 0.000 0.486 90 E N 3.304 123.583 120.200 0.132 0.000 2.476 90 E HA 0.265 4.613 4.350 -0.003 0.000 0.199 90 E C -0.274 176.394 176.600 0.112 0.000 1.021 90 E CA 0.046 56.527 56.400 0.134 0.000 0.907 90 E CB 1.188 30.984 29.700 0.161 0.000 0.974 90 E HN 0.494 nan 8.360 nan 0.000 0.489 91 L N -0.266 120.986 121.223 0.048 0.000 2.666 91 L HA 0.246 4.584 4.340 -0.003 0.000 0.259 91 L C -1.882 174.992 176.870 0.006 0.000 0.919 91 L CA -0.590 54.224 54.840 -0.043 0.000 0.927 91 L CB 1.891 43.825 42.059 -0.209 0.000 1.423 91 L HN -0.312 nan 8.230 nan 0.000 0.426 92 V N 5.857 125.784 119.914 0.022 0.000 2.384 92 V HA 0.507 4.625 4.120 -0.003 0.000 0.287 92 V C 0.140 176.289 176.094 0.092 0.000 1.020 92 V CA -0.357 61.983 62.300 0.067 0.000 0.850 92 V CB 1.540 33.405 31.823 0.070 0.000 0.987 92 V HN 0.611 nan 8.190 nan 0.000 0.436 93 I N 5.836 126.472 120.570 0.110 0.000 2.281 93 I HA 0.259 4.427 4.170 -0.003 0.000 0.293 93 I C -0.414 175.817 176.117 0.191 0.000 1.085 93 I CA -0.171 61.197 61.300 0.115 0.000 1.257 93 I CB 0.386 38.440 38.000 0.089 0.000 1.430 93 I HN 0.463 nan 8.210 nan 0.000 0.489 94 F N 8.502 128.453 119.950 0.002 0.000 2.424 94 F HA 0.463 4.988 4.527 -0.003 0.000 0.356 94 F C -0.332 175.448 175.800 -0.033 0.000 1.110 94 F CA -0.812 57.190 58.000 0.005 0.000 1.161 94 F CB 0.837 39.865 39.000 0.046 0.000 1.115 94 F HN 0.021 nan 8.300 nan 0.000 0.507 95 V N 7.130 127.024 119.914 -0.034 0.000 2.555 95 V HA 0.677 4.795 4.120 -0.003 0.000 0.302 95 V C -0.424 175.463 176.094 -0.345 0.000 1.038 95 V CA -0.684 61.496 62.300 -0.199 0.000 0.887 95 V CB 1.518 33.312 31.823 -0.048 0.000 0.991 95 V HN 0.707 nan 8.190 nan 0.000 0.434 96 V N 1.718 121.438 119.914 -0.323 0.000 3.130 96 V HA 0.805 4.923 4.120 -0.003 0.000 0.310 96 V C -0.741 175.293 176.094 -0.101 0.000 1.158 96 V CA -1.020 61.148 62.300 -0.219 0.000 1.029 96 V CB 2.150 33.845 31.823 -0.213 0.000 1.057 96 V HN 0.984 nan 8.190 nan 0.000 0.436 97 E N 1.501 121.675 120.200 -0.044 0.000 2.158 97 E HA 0.675 5.023 4.350 -0.003 0.000 0.271 97 E C 0.691 177.275 176.600 -0.026 0.000 0.911 97 E CA -0.131 56.247 56.400 -0.036 0.000 0.767 97 E CB 1.373 31.052 29.700 -0.035 0.000 1.120 97 E HN 1.661 nan 8.360 nan 0.000 0.405 98 G N 3.894 112.669 108.800 -0.042 0.000 2.700 98 G HA2 -0.475 3.483 3.960 -0.003 0.000 0.350 98 G HA3 -0.475 3.483 3.960 -0.003 0.000 0.350 98 G C 0.915 175.742 174.900 -0.122 0.000 1.250 98 G CA 1.531 46.593 45.100 -0.064 0.000 0.978 98 G HN 1.052 nan 8.290 nan 0.000 0.551 99 T N -1.831 112.578 114.554 -0.242 0.000 3.129 99 T HA 0.480 4.828 4.350 -0.003 0.000 0.267 99 T C 0.814 175.285 174.700 -0.380 0.000 1.018 99 T CA 0.701 62.392 62.100 -0.681 0.000 0.903 99 T CB 0.295 68.836 68.868 -0.545 0.000 1.067 99 T HN 0.666 nan 8.240 nan 0.000 0.549 100 R N 1.123 121.580 120.500 -0.072 0.000 2.438 100 R HA 0.357 4.695 4.340 -0.003 0.000 0.287 100 R C -1.270 175.207 176.300 0.295 0.000 1.077 100 R CA -0.685 55.461 56.100 0.077 0.000 1.034 100 R CB 0.420 30.740 30.300 0.033 0.000 0.993 100 R HN 0.563 nan 8.270 nan 0.000 0.459 101 W N 5.723 127.113 121.300 0.150 0.000 3.036 101 W HA 0.209 4.866 4.660 -0.004 0.000 0.337 101 W C -1.629 174.990 176.519 0.168 0.000 1.055 101 W CA -0.414 57.062 57.345 0.219 0.000 1.248 101 W CB 1.588 31.291 29.460 0.405 0.000 1.335 101 W HN 0.788 nan 8.180 nan 0.000 0.446 102 T N 2.371 116.689 114.554 -0.394 0.000 2.888 102 T HA 0.561 4.909 4.350 -0.003 0.000 0.288 102 T C -2.295 172.195 174.700 -0.349 0.000 1.063 102 T CA -1.621 60.345 62.100 -0.224 0.000 1.010 102 T CB 2.673 71.470 68.868 -0.118 0.000 1.214 102 T HN 0.111 nan 8.240 nan 0.000 0.533 103 P HA 0.034 nan 4.420 nan 0.000 0.220 103 P C 0.805 178.024 177.300 -0.135 0.000 1.148 103 P CA 0.800 63.843 63.100 -0.096 0.000 0.803 103 P CB 0.022 31.708 31.700 -0.024 0.000 0.782 104 D N -0.065 120.247 120.400 -0.147 0.000 2.097 104 D HA -0.143 4.495 4.640 -0.003 0.000 0.197 104 D C 1.439 177.636 176.300 -0.171 0.000 0.984 104 D CA 1.260 55.188 54.000 -0.122 0.000 0.826 104 D CB -0.809 39.938 40.800 -0.089 0.000 0.973 104 D HN 0.194 nan 8.370 nan 0.000 0.460 105 D N 0.713 120.923 120.400 -0.316 0.000 2.116 105 D HA -0.186 4.452 4.640 -0.003 0.000 0.193 105 D C 1.908 177.986 176.300 -0.370 0.000 0.998 105 D CA 1.298 55.050 54.000 -0.414 0.000 0.836 105 D CB -0.052 40.175 40.800 -0.955 0.000 0.951 105 D HN 0.306 nan 8.370 nan 0.000 0.449 106 E N -0.105 119.822 120.200 -0.455 0.000 2.077 106 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 106 E C 2.032 178.616 176.600 -0.025 0.000 0.989 106 E CA 0.699 57.057 56.400 -0.070 0.000 0.800 106 E CB -0.015 29.747 29.700 0.104 0.000 0.746 106 E HN 0.259 nan 8.360 nan 0.000 0.452 107 M N 0.118 119.681 119.600 -0.061 0.000 2.144 107 M HA -0.195 4.282 4.480 -0.003 0.000 0.260 107 M C 2.253 178.509 176.300 -0.073 0.000 1.067 107 M CA 1.171 56.443 55.300 -0.046 0.000 1.095 107 M CB -0.059 32.515 32.600 -0.043 0.000 1.365 107 M HN 0.129 nan 8.290 nan 0.000 0.406 108 V N 0.343 120.192 119.914 -0.109 0.000 2.307 108 V HA -0.270 3.848 4.120 -0.003 0.000 0.245 108 V C 2.279 178.167 176.094 -0.343 0.000 1.045 108 V CA 1.418 63.601 62.300 -0.196 0.000 1.024 108 V CB -0.673 31.050 31.823 -0.168 0.000 0.651 108 V HN 0.501 nan 8.190 nan 0.000 0.449 109 L N 0.571 121.594 121.223 -0.334 0.000 2.042 109 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 109 L C 2.433 179.236 176.870 -0.112 0.000 1.076 109 L CA 2.062 56.752 54.840 -0.251 0.000 0.749 109 L CB -0.740 41.412 42.059 0.155 0.000 0.893 109 L HN 0.431 nan 8.230 nan 0.000 0.432 110 N N 0.761 119.431 118.700 -0.050 0.000 2.258 110 N HA -0.206 4.532 4.740 -0.003 0.000 0.187 110 N C 1.279 176.763 175.510 -0.044 0.000 1.012 110 N CA 1.260 54.295 53.050 -0.025 0.000 0.870 110 N CB -0.147 38.336 38.487 -0.007 0.000 0.977 110 N HN 0.512 nan 8.380 nan 0.000 0.434 111 K N 0.097 120.452 120.400 -0.074 0.000 2.374 111 K HA 0.218 4.536 4.320 -0.003 0.000 0.196 111 K C 1.293 177.853 176.600 -0.067 0.000 1.023 111 K CA 0.038 56.290 56.287 -0.058 0.000 1.103 111 K CB 0.610 33.076 32.500 -0.056 0.000 0.848 111 K HN 0.174 nan 8.250 nan 0.000 0.528 112 L N 0.551 121.720 121.223 -0.091 0.000 2.316 112 L HA 0.064 4.402 4.340 -0.003 0.000 0.207 112 L C 2.314 179.158 176.870 -0.043 0.000 1.070 112 L CA 0.468 55.265 54.840 -0.073 0.000 0.820 112 L CB -0.290 41.709 42.059 -0.099 0.000 0.992 112 L HN 0.159 nan 8.230 nan 0.000 0.466 113 R N 0.688 121.159 120.500 -0.049 0.000 2.115 113 R HA -0.115 4.223 4.340 -0.003 0.000 0.230 113 R C 1.543 177.828 176.300 -0.025 0.000 1.111 113 R CA 0.941 57.015 56.100 -0.043 0.000 0.976 113 R CB -0.531 29.741 30.300 -0.045 0.000 0.870 113 R HN 0.322 nan 8.270 nan 0.000 0.445 114 E N 1.309 121.497 120.200 -0.020 0.000 2.455 114 E HA -0.061 4.286 4.350 -0.003 0.000 0.202 114 E C 0.541 177.143 176.600 0.003 0.000 1.045 114 E CA 0.753 57.149 56.400 -0.006 0.000 0.872 114 E CB 0.098 29.797 29.700 -0.002 0.000 0.792 114 E HN 0.514 nan 8.360 nan 0.000 0.542 115 G N -0.034 108.764 108.800 -0.004 0.000 2.788 115 G HA2 0.260 4.218 3.960 -0.003 0.000 0.293 115 G HA3 0.260 4.218 3.960 -0.003 0.000 0.293 115 G C 0.191 175.095 174.900 0.006 0.000 1.305 115 G CA -0.548 44.554 45.100 0.004 0.000 1.005 115 G HN -0.015 nan 8.290 nan 0.000 0.496 116 K N -0.583 119.826 120.400 0.014 0.000 2.308 116 K HA 0.478 4.796 4.320 -0.003 0.000 0.197 116 K C 1.072 177.690 176.600 0.031 0.000 1.049 116 K CA 0.406 56.705 56.287 0.020 0.000 0.991 116 K CB 0.423 32.938 32.500 0.025 0.000 0.836 116 K HN 0.418 nan 8.250 nan 0.000 0.500 117 A N 3.313 126.153 122.820 0.034 0.000 2.425 117 A HA 0.316 4.634 4.320 -0.003 0.000 0.249 117 A C -2.315 175.302 177.584 0.055 0.000 1.084 117 A CA -1.431 50.638 52.037 0.052 0.000 0.781 117 A CB -0.273 18.757 19.000 0.049 0.000 1.019 117 A HN 0.039 nan 8.150 nan 0.000 0.490 118 P HA 0.273 nan 4.420 nan 0.000 0.267 118 P C -0.784 176.561 177.300 0.076 0.000 1.200 118 P CA -0.025 63.124 63.100 0.083 0.000 0.772 118 P CB 0.505 32.279 31.700 0.124 0.000 0.855 119 V N 4.043 124.038 119.914 0.135 0.000 2.555 119 V HA 0.389 4.506 4.120 -0.003 0.000 0.302 119 V C 0.241 176.498 176.094 0.271 0.000 1.038 119 V CA -0.665 61.767 62.300 0.219 0.000 0.887 119 V CB 1.950 33.974 31.823 0.334 0.000 0.991 119 V HN 0.423 nan 8.190 nan 0.000 0.434 120 I N 4.476 125.143 120.570 0.161 0.000 2.493 120 I HA 0.421 4.589 4.170 -0.003 0.000 0.298 120 I C -0.517 175.577 176.117 -0.037 0.000 0.998 120 I CA -0.545 60.791 61.300 0.061 0.000 1.137 120 I CB 1.965 39.967 38.000 0.004 0.000 1.310 120 I HN 0.374 nan 8.210 nan 0.000 0.445 121 L N 5.992 127.061 121.223 -0.257 0.000 2.294 121 L HA 0.542 4.880 4.340 -0.003 0.000 0.283 121 L C -0.320 176.375 176.870 -0.291 0.000 1.015 121 L CA -0.450 54.106 54.840 -0.474 0.000 0.831 121 L CB 1.340 42.778 42.059 -1.034 0.000 1.217 121 L HN 0.679 nan 8.230 nan 0.000 0.420 122 A N 5.676 128.359 122.820 -0.230 0.000 2.253 122 A HA 0.523 4.841 4.320 -0.003 0.000 0.316 122 A C -0.416 177.060 177.584 -0.181 0.000 1.327 122 A CA -0.449 51.491 52.037 -0.161 0.000 0.917 122 A CB 0.780 19.717 19.000 -0.105 0.000 1.162 122 A HN 0.460 nan 8.150 nan 0.000 0.535 123 V N 4.479 124.305 119.914 -0.147 0.000 2.356 123 V HA 0.092 4.210 4.120 -0.003 0.000 0.258 123 V C 0.527 176.572 176.094 -0.082 0.000 1.065 123 V CA -0.350 61.882 62.300 -0.113 0.000 0.935 123 V CB -0.074 31.704 31.823 -0.074 0.000 1.061 123 V HN 0.922 nan 8.190 nan 0.000 0.484 124 N N 3.414 122.064 118.700 -0.083 0.000 2.413 124 N HA 0.309 5.047 4.740 -0.003 0.000 0.266 124 N C 0.470 175.948 175.510 -0.054 0.000 1.238 124 N CA -0.438 52.572 53.050 -0.067 0.000 0.972 124 N CB 0.467 38.913 38.487 -0.068 0.000 1.210 124 N HN 0.546 nan 8.380 nan 0.000 0.547 125 K N -1.005 119.366 120.400 -0.049 0.000 3.129 125 K HA -0.158 4.160 4.320 -0.003 0.000 0.273 125 K C 0.585 177.160 176.600 -0.041 0.000 1.123 125 K CA 0.248 56.509 56.287 -0.043 0.000 0.800 125 K CB -2.001 30.474 32.500 -0.041 0.000 1.238 125 K HN 0.254 nan 8.250 nan 0.000 0.492 126 V N 1.838 121.728 119.914 -0.041 0.000 2.407 126 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 126 V C 2.474 178.548 176.094 -0.033 0.000 1.055 126 V CA 2.490 64.769 62.300 -0.036 0.000 1.049 126 V CB -0.243 31.559 31.823 -0.035 0.000 0.662 126 V HN 0.526 nan 8.190 nan 0.000 0.455 127 D N -0.455 119.925 120.400 -0.033 0.000 2.221 127 D HA -0.272 4.366 4.640 -0.003 0.000 0.204 127 D C 1.598 177.881 176.300 -0.028 0.000 0.982 127 D CA 1.594 55.576 54.000 -0.030 0.000 0.857 127 D CB -0.731 40.050 40.800 -0.031 0.000 0.934 127 D HN 0.594 nan 8.370 nan 0.000 0.475 128 N N -0.312 118.370 118.700 -0.031 0.000 2.314 128 N HA 0.073 4.810 4.740 -0.003 0.000 0.200 128 N C -0.617 174.875 175.510 -0.030 0.000 1.135 128 N CA -0.261 52.771 53.050 -0.030 0.000 0.835 128 N CB 0.624 39.093 38.487 -0.031 0.000 0.989 128 N HN -0.100 nan 8.380 nan 0.000 0.478 129 V N 1.982 121.877 119.914 -0.031 0.000 2.432 129 V HA 0.041 4.159 4.120 -0.003 0.000 0.271 129 V C 0.781 176.860 176.094 -0.026 0.000 1.046 129 V CA -0.118 62.162 62.300 -0.033 0.000 0.945 129 V CB 1.471 33.272 31.823 -0.036 0.000 0.992 129 V HN 0.350 nan 8.190 nan 0.000 0.471 130 Q N 3.543 123.328 119.800 -0.025 0.000 1.942 130 Q HA -0.047 4.291 4.340 -0.003 0.000 0.203 130 Q C 0.188 176.178 176.000 -0.016 0.000 0.987 130 Q CA 1.275 57.066 55.803 -0.020 0.000 0.844 130 Q CB 0.082 28.808 28.738 -0.019 0.000 0.911 130 Q HN 0.709 nan 8.270 nan 0.000 0.423 131 E N 1.621 121.811 120.200 -0.017 0.000 2.014 131 E HA 0.043 4.391 4.350 -0.003 0.000 0.275 131 E C 0.045 176.638 176.600 -0.012 0.000 0.997 131 E CA -0.247 56.145 56.400 -0.012 0.000 0.804 131 E CB 0.884 30.578 29.700 -0.010 0.000 1.090 131 E HN 0.231 nan 8.360 nan 0.000 0.401 132 K N 1.558 121.951 120.400 -0.011 0.000 2.520 132 K HA -0.197 4.121 4.320 -0.003 0.000 0.197 132 K C 1.439 178.037 176.600 -0.003 0.000 1.044 132 K CA 1.357 57.638 56.287 -0.009 0.000 0.938 132 K CB -0.183 32.312 32.500 -0.009 0.000 0.767 132 K HN 0.336 nan 8.250 nan 0.000 0.481 133 A N 2.046 124.865 122.820 -0.001 0.000 1.841 133 A HA -0.169 4.149 4.320 -0.003 0.000 0.214 133 A C 1.601 179.192 177.584 0.011 0.000 1.195 133 A CA 1.563 53.602 52.037 0.004 0.000 0.611 133 A CB -0.799 18.202 19.000 0.003 0.000 0.835 133 A HN 0.348 nan 8.150 nan 0.000 0.443 134 D N -0.362 120.042 120.400 0.008 0.000 2.347 134 D HA -0.181 4.457 4.640 -0.003 0.000 0.208 134 D C 1.542 177.867 176.300 0.041 0.000 0.994 134 D CA 0.902 54.911 54.000 0.015 0.000 0.924 134 D CB -0.315 40.479 40.800 -0.009 0.000 0.892 134 D HN 0.270 nan 8.370 nan 0.000 0.471 135 L N 0.268 121.511 121.223 0.033 0.000 1.988 135 L HA -0.104 4.233 4.340 -0.003 0.000 0.207 135 L C 2.238 179.159 176.870 0.086 0.000 1.071 135 L CA 1.159 56.032 54.840 0.055 0.000 0.744 135 L CB -1.165 40.910 42.059 0.025 0.000 0.893 135 L HN 0.069 nan 8.230 nan 0.000 0.433 136 L N 0.473 121.727 121.223 0.052 0.000 2.010 136 L HA -0.188 4.150 4.340 -0.003 0.000 0.219 136 L C -0.533 176.373 176.870 0.060 0.000 1.077 136 L CA 2.449 57.316 54.840 0.045 0.000 0.773 136 L CB -2.122 39.953 42.059 0.027 0.000 0.892 136 L HN 0.191 nan 8.230 nan 0.000 0.436 137 P HA -0.156 nan 4.420 nan 0.000 0.217 137 P C 1.358 178.730 177.300 0.120 0.000 1.150 137 P CA 1.703 64.847 63.100 0.074 0.000 0.832 137 P CB -0.157 31.579 31.700 0.061 0.000 0.787 138 H N -0.278 118.829 119.070 0.061 0.000 2.321 138 H HA -0.027 4.527 4.556 -0.003 0.000 0.300 138 H C 1.849 177.226 175.328 0.081 0.000 1.087 138 H CA 1.390 57.505 56.048 0.110 0.000 1.319 138 H CB -0.920 28.893 29.762 0.084 0.000 1.379 138 H HN -0.068 nan 8.280 nan 0.000 0.501 139 L N 0.024 121.284 121.223 0.060 0.000 2.131 139 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 139 L C 2.388 179.215 176.870 -0.072 0.000 1.092 139 L CA 1.426 56.245 54.840 -0.035 0.000 0.759 139 L CB -0.413 41.652 42.059 0.009 0.000 0.903 139 L HN 0.495 nan 8.230 nan 0.000 0.435 140 Q N -0.964 118.825 119.800 -0.018 0.000 2.123 140 Q HA -0.184 4.154 4.340 -0.003 0.000 0.199 140 Q C 2.140 178.129 176.000 -0.017 0.000 0.966 140 Q CA 1.264 57.061 55.803 -0.010 0.000 0.845 140 Q CB -0.167 28.583 28.738 0.019 0.000 0.907 140 Q HN 0.417 nan 8.270 nan 0.000 0.439 141 F N 1.716 121.558 119.950 -0.180 0.000 2.102 141 F HA -0.156 4.369 4.527 -0.004 0.000 0.298 141 F C 1.717 177.321 175.800 -0.327 0.000 1.105 141 F CA 1.178 59.028 58.000 -0.251 0.000 1.239 141 F CB -0.400 38.411 39.000 -0.315 0.000 0.991 141 F HN -0.068 nan 8.300 nan 0.000 0.474 142 L N 0.413 121.150 121.223 -0.810 0.000 2.012 142 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 142 L C 2.827 179.494 176.870 -0.339 0.000 1.073 142 L CA 1.406 55.751 54.840 -0.824 0.000 0.748 142 L CB -1.332 40.407 42.059 -0.533 0.000 0.891 142 L HN 0.273 nan 8.230 nan 0.000 0.431 143 A N -0.145 122.582 122.820 -0.154 0.000 2.076 143 A HA -0.175 4.143 4.320 -0.003 0.000 0.220 143 A C 2.343 179.893 177.584 -0.057 0.000 1.160 143 A CA 1.848 53.898 52.037 0.021 0.000 0.653 143 A CB -0.512 18.499 19.000 0.018 0.000 0.801 143 A HN 0.554 nan 8.150 nan 0.000 0.455 144 S N -1.167 114.445 115.700 -0.147 0.000 2.558 144 S HA -0.003 4.465 4.470 -0.003 0.000 0.217 144 S C 1.524 176.026 174.600 -0.162 0.000 0.975 144 S CA 0.322 58.450 58.200 -0.120 0.000 0.912 144 S CB -0.033 63.132 63.200 -0.058 0.000 0.776 144 S HN 0.545 nan 8.310 nan 0.000 0.526 145 Q N 1.162 120.816 119.800 -0.244 0.000 2.172 145 Q HA 0.194 4.532 4.340 -0.003 0.000 0.200 145 Q C 0.986 176.859 176.000 -0.212 0.000 0.964 145 Q CA 0.970 56.647 55.803 -0.212 0.000 0.855 145 Q CB -0.326 28.264 28.738 -0.248 0.000 0.918 145 Q HN 0.914 nan 8.270 nan 0.000 0.444 146 M N -3.294 116.072 119.600 -0.391 0.000 3.069 146 M HA 0.253 4.731 4.480 -0.003 0.000 0.274 146 M C -1.302 174.618 176.300 -0.634 0.000 1.146 146 M CA -0.596 54.414 55.300 -0.483 0.000 0.807 146 M CB 1.490 33.804 32.600 -0.476 0.000 1.621 146 M HN -0.146 nan 8.290 nan 0.000 0.521 147 N N 0.901 119.348 118.700 -0.421 0.000 2.466 147 N HA 0.308 5.046 4.740 -0.003 0.000 0.263 147 N C -1.666 173.674 175.510 -0.283 0.000 1.178 147 N CA -0.318 52.569 53.050 -0.272 0.000 0.983 147 N CB 0.258 38.666 38.487 -0.131 0.000 1.331 147 N HN 0.384 nan 8.380 nan 0.000 0.500 148 F N 2.561 122.516 119.950 0.009 0.000 2.399 148 F HA 0.107 4.632 4.527 -0.003 0.000 0.342 148 F C 1.222 177.035 175.800 0.022 0.000 1.106 148 F CA -0.836 57.178 58.000 0.022 0.000 1.196 148 F CB 0.834 39.847 39.000 0.021 0.000 1.163 148 F HN 0.377 nan 8.300 nan 0.000 0.547 149 L N 0.943 122.306 121.223 0.234 0.000 2.275 149 L HA 0.050 4.388 4.340 -0.003 0.000 0.215 149 L C 0.079 177.027 176.870 0.129 0.000 1.119 149 L CA 1.775 56.705 54.840 0.149 0.000 0.790 149 L CB -0.734 41.408 42.059 0.139 0.000 0.919 149 L HN 0.662 nan 8.230 nan 0.000 0.443 150 D N -1.937 118.549 120.400 0.144 0.000 2.798 150 D HA 0.334 4.972 4.640 -0.003 0.000 0.265 150 D C -1.434 174.886 176.300 0.033 0.000 1.223 150 D CA -0.367 53.679 54.000 0.077 0.000 0.743 150 D CB 0.977 41.806 40.800 0.049 0.000 1.276 150 D HN -0.069 nan 8.370 nan 0.000 0.421 151 I N 1.571 122.133 120.570 -0.013 0.000 2.512 151 I HA 0.400 4.568 4.170 -0.003 0.000 0.287 151 I C -0.654 175.423 176.117 -0.067 0.000 1.069 151 I CA -1.073 60.174 61.300 -0.088 0.000 1.056 151 I CB 2.251 40.200 38.000 -0.085 0.000 1.229 151 I HN 0.161 nan 8.210 nan 0.000 0.429 152 V N 8.352 128.214 119.914 -0.087 0.000 2.488 152 V HA 0.619 4.737 4.120 -0.003 0.000 0.293 152 V C -2.617 173.434 176.094 -0.072 0.000 1.027 152 V CA -1.745 60.517 62.300 -0.063 0.000 0.862 152 V CB 2.377 34.172 31.823 -0.047 0.000 1.008 152 V HN 0.490 nan 8.190 nan 0.000 0.428 153 P HA 0.523 nan 4.420 nan 0.000 0.279 153 P C -0.646 176.623 177.300 -0.051 0.000 1.239 153 P CA -0.161 62.906 63.100 -0.055 0.000 0.789 153 P CB 1.493 33.169 31.700 -0.038 0.000 0.933 154 I N -1.997 118.541 120.570 -0.055 0.000 3.195 154 I HA 0.616 4.784 4.170 -0.003 0.000 0.313 154 I C -1.077 175.009 176.117 -0.051 0.000 1.237 154 I CA -1.141 60.127 61.300 -0.053 0.000 0.963 154 I CB 2.374 40.338 38.000 -0.059 0.000 1.278 154 I HN 0.194 nan 8.210 nan 0.000 0.460 155 S N 1.894 117.564 115.700 -0.050 0.000 2.669 155 S HA 0.685 5.153 4.470 -0.003 0.000 0.315 155 S C 0.699 175.267 174.600 -0.052 0.000 1.106 155 S CA 0.047 58.218 58.200 -0.048 0.000 1.107 155 S CB 1.406 64.580 63.200 -0.043 0.000 0.990 155 S HN 0.961 nan 8.310 nan 0.000 0.471 156 A N 3.909 126.696 122.820 -0.055 0.000 1.972 156 A HA -0.068 4.250 4.320 -0.003 0.000 0.219 156 A C 1.894 179.446 177.584 -0.053 0.000 1.169 156 A CA 1.758 53.760 52.037 -0.058 0.000 0.635 156 A CB -0.613 18.352 19.000 -0.059 0.000 0.810 156 A HN 0.887 nan 8.150 nan 0.000 0.446 157 E N -0.945 119.227 120.200 -0.048 0.000 2.031 157 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 157 E C 1.932 178.507 176.600 -0.042 0.000 0.994 157 E CA 1.697 58.072 56.400 -0.043 0.000 0.800 157 E CB -0.040 29.636 29.700 -0.040 0.000 0.752 157 E HN 0.585 nan 8.360 nan 0.000 0.447 158 T N -1.448 113.079 114.554 -0.044 0.000 2.942 158 T HA 0.058 4.406 4.350 -0.003 0.000 0.265 158 T C 1.299 175.965 174.700 -0.056 0.000 1.062 158 T CA 0.996 63.068 62.100 -0.046 0.000 1.139 158 T CB 0.168 69.010 68.868 -0.043 0.000 0.883 158 T HN 0.471 nan 8.240 nan 0.000 0.468 159 G N 0.976 109.742 108.800 -0.058 0.000 2.176 159 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.232 159 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.232 159 G C 0.133 174.996 174.900 -0.062 0.000 0.986 159 G CA -0.004 45.056 45.100 -0.066 0.000 0.643 159 G HN 0.580 nan 8.290 nan 0.000 0.522 160 L N 1.127 122.317 121.223 -0.054 0.000 2.700 160 L HA 0.378 4.716 4.340 -0.003 0.000 0.272 160 L C 0.991 177.831 176.870 -0.049 0.000 1.176 160 L CA 1.561 56.372 54.840 -0.049 0.000 0.961 160 L CB -0.608 41.425 42.059 -0.043 0.000 1.249 160 L HN 0.369 nan 8.230 nan 0.000 0.487 161 N N 1.949 120.620 118.700 -0.047 0.000 2.948 161 N HA -0.210 4.528 4.740 -0.003 0.000 0.239 161 N C 0.949 176.429 175.510 -0.048 0.000 0.954 161 N CA 1.073 54.096 53.050 -0.044 0.000 0.941 161 N CB -1.390 37.072 38.487 -0.042 0.000 1.101 161 N HN 0.439 nan 8.380 nan 0.000 0.579 162 V N 1.522 121.402 119.914 -0.056 0.000 2.548 162 V HA -0.202 3.916 4.120 -0.003 0.000 0.249 162 V C 2.123 178.182 176.094 -0.059 0.000 1.055 162 V CA 2.261 64.523 62.300 -0.062 0.000 1.065 162 V CB -0.285 31.493 31.823 -0.074 0.000 0.681 162 V HN 0.456 nan 8.190 nan 0.000 0.462 163 D N -0.585 119.781 120.400 -0.057 0.000 2.221 163 D HA -0.191 4.447 4.640 -0.003 0.000 0.204 163 D C 1.831 178.108 176.300 -0.039 0.000 0.982 163 D CA 1.796 55.766 54.000 -0.050 0.000 0.857 163 D CB -0.680 40.091 40.800 -0.048 0.000 0.934 163 D HN 0.418 nan 8.370 nan 0.000 0.475 164 T N 0.970 115.503 114.554 -0.036 0.000 2.821 164 T HA -0.002 4.346 4.350 -0.003 0.000 0.267 164 T C 2.001 176.689 174.700 -0.020 0.000 1.046 164 T CA 0.497 62.581 62.100 -0.026 0.000 1.139 164 T CB 0.046 68.898 68.868 -0.026 0.000 0.871 164 T HN 0.158 nan 8.240 nan 0.000 0.454 165 I N 1.684 122.239 120.570 -0.025 0.000 2.315 165 I HA -0.077 4.091 4.170 -0.003 0.000 0.248 165 I C 2.944 179.062 176.117 0.002 0.000 1.117 165 I CA 1.015 62.307 61.300 -0.014 0.000 1.404 165 I CB -1.386 36.600 38.000 -0.023 0.000 1.071 165 I HN 0.190 nan 8.210 nan 0.000 0.419 166 A N 1.084 123.897 122.820 -0.012 0.000 1.902 166 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 166 A C 2.559 180.140 177.584 -0.005 0.000 1.181 166 A CA 1.933 53.968 52.037 -0.004 0.000 0.623 166 A CB -0.662 18.314 19.000 -0.040 0.000 0.818 166 A HN 0.414 nan 8.150 nan 0.000 0.443 167 A N -0.348 122.460 122.820 -0.020 0.000 1.968 167 A HA 0.033 4.351 4.320 -0.003 0.000 0.217 167 A C 2.093 179.675 177.584 -0.003 0.000 1.169 167 A CA 1.309 53.326 52.037 -0.033 0.000 0.638 167 A CB -0.497 18.483 19.000 -0.034 0.000 0.812 167 A HN 0.499 nan 8.150 nan 0.000 0.446 168 I N -0.675 119.912 120.570 0.027 0.000 2.233 168 I HA -0.183 3.985 4.170 -0.003 0.000 0.243 168 I C 2.353 178.552 176.117 0.135 0.000 1.093 168 I CA 0.922 62.274 61.300 0.086 0.000 1.380 168 I CB -0.484 37.547 38.000 0.052 0.000 1.067 168 I HN 0.130 nan 8.210 nan 0.000 0.413 169 V N 1.017 120.968 119.914 0.061 0.000 2.231 169 V HA -0.389 3.729 4.120 -0.003 0.000 0.250 169 V C 2.663 178.804 176.094 0.078 0.000 1.058 169 V CA 2.303 64.640 62.300 0.061 0.000 1.022 169 V CB -0.824 31.048 31.823 0.082 0.000 0.640 169 V HN 0.412 nan 8.190 nan 0.000 0.445 170 R N -0.273 120.239 120.500 0.020 0.000 2.119 170 R HA -0.237 4.101 4.340 -0.003 0.000 0.246 170 R C 2.443 178.720 176.300 -0.039 0.000 1.146 170 R CA 2.014 58.078 56.100 -0.059 0.000 0.962 170 R CB -0.270 29.881 30.300 -0.248 0.000 0.863 170 R HN 0.467 nan 8.270 nan 0.000 0.442 171 K N -1.092 119.307 120.400 -0.002 0.000 2.211 171 K HA -0.162 4.156 4.320 -0.003 0.000 0.204 171 K C 1.050 177.615 176.600 -0.057 0.000 1.047 171 K CA 1.410 57.676 56.287 -0.035 0.000 0.935 171 K CB -0.016 32.478 32.500 -0.010 0.000 0.728 171 K HN 0.380 nan 8.250 nan 0.000 0.452 172 H N -0.528 118.537 119.070 -0.009 0.000 2.517 172 H HA 0.188 4.741 4.556 -0.003 0.000 0.282 172 H C -0.508 174.842 175.328 0.038 0.000 1.023 172 H CA -0.045 56.014 56.048 0.019 0.000 1.169 172 H CB 0.084 29.863 29.762 0.027 0.000 1.454 172 H HN -0.057 nan 8.280 nan 0.000 0.556 173 L N 3.847 125.149 121.223 0.131 0.000 2.325 173 L HA 0.230 4.568 4.340 -0.003 0.000 0.284 173 L C -1.975 175.020 176.870 0.207 0.000 1.089 173 L CA -2.060 52.871 54.840 0.152 0.000 0.836 173 L CB 0.524 42.701 42.059 0.197 0.000 1.184 173 L HN 0.002 nan 8.230 nan 0.000 0.444 174 P HA -0.060 nan 4.420 nan 0.000 0.267 174 P C -0.312 177.125 177.300 0.228 0.000 1.200 174 P CA -0.172 63.034 63.100 0.177 0.000 0.772 174 P CB 0.665 32.432 31.700 0.112 0.000 0.855 175 E N 0.955 121.271 120.200 0.194 0.000 2.415 175 E HA 0.334 4.682 4.350 -0.003 0.000 0.260 175 E C -0.621 175.906 176.600 -0.121 0.000 1.016 175 E CA 0.016 56.371 56.400 -0.076 0.000 0.924 175 E CB 0.019 29.655 29.700 -0.106 0.000 0.961 175 E HN 0.557 nan 8.360 nan 0.000 0.459 176 A N 3.529 126.224 122.820 -0.207 0.000 2.569 176 A HA 0.269 4.587 4.320 -0.003 0.000 0.292 176 A C -0.490 176.992 177.584 -0.170 0.000 1.032 176 A CA -0.675 51.267 52.037 -0.158 0.000 0.669 176 A CB 1.586 20.514 19.000 -0.119 0.000 1.290 176 A HN 0.493 nan 8.150 nan 0.000 0.422 177 T N 0.745 115.198 114.554 -0.168 0.000 2.898 177 T HA 0.374 4.722 4.350 -0.003 0.000 0.301 177 T C 0.264 174.906 174.700 -0.097 0.000 1.049 177 T CA 0.153 62.160 62.100 -0.155 0.000 1.095 177 T CB -0.195 68.581 68.868 -0.153 0.000 0.976 177 T HN 0.482 nan 8.240 nan 0.000 0.539 178 H N 3.408 122.357 119.070 -0.201 0.000 2.928 178 H HA 0.032 4.586 4.556 -0.004 0.000 0.338 178 H C 1.034 176.245 175.328 -0.194 0.000 1.047 178 H CA -0.696 55.249 56.048 -0.171 0.000 1.435 178 H CB 0.706 30.419 29.762 -0.081 0.000 1.428 178 H HN 0.677 nan 8.280 nan 0.000 0.590 179 H N 3.076 122.137 119.070 -0.016 0.000 2.307 179 H HA -0.053 4.501 4.556 -0.004 0.000 0.303 179 H C 0.299 175.424 175.328 -0.338 0.000 1.073 179 H CA 0.998 56.919 56.048 -0.212 0.000 1.338 179 H CB 0.118 29.697 29.762 -0.305 0.000 1.389 179 H HN 0.369 nan 8.280 nan 0.000 0.503 180 F N 0.658 120.598 119.950 -0.017 0.000 2.399 180 F HA 0.317 4.842 4.527 -0.003 0.000 0.328 180 F C -1.626 174.150 175.800 -0.039 0.000 1.084 180 F CA -2.459 55.451 58.000 -0.149 0.000 1.053 180 F CB 0.529 39.412 39.000 -0.194 0.000 1.209 180 F HN -0.072 nan 8.300 nan 0.000 0.502 181 P HA 0.042 nan 4.420 nan 0.000 0.270 181 P C 0.500 177.937 177.300 0.229 0.000 1.223 181 P CA -0.050 63.170 63.100 0.200 0.000 0.785 181 P CB 0.641 32.498 31.700 0.260 0.000 0.923 182 E N 0.239 120.542 120.200 0.173 0.000 2.110 182 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 182 E C 0.079 176.756 176.600 0.129 0.000 0.988 182 E CA 1.098 57.581 56.400 0.137 0.000 0.804 182 E CB 0.052 29.815 29.700 0.105 0.000 0.745 182 E HN 0.415 nan 8.360 nan 0.000 0.458 183 D N -0.521 119.968 120.400 0.149 0.000 2.892 183 D HA 0.025 4.663 4.640 -0.003 0.000 0.291 183 D C -1.153 175.233 176.300 0.144 0.000 1.341 183 D CA -0.212 53.863 54.000 0.124 0.000 0.844 183 D CB -0.061 40.792 40.800 0.088 0.000 1.093 183 D HN 0.126 nan 8.370 nan 0.000 0.480 184 Y N 0.864 121.188 120.300 0.040 0.000 2.511 184 Y HA 0.134 4.682 4.550 -0.003 0.000 0.332 184 Y C 0.489 176.374 175.900 -0.026 0.000 1.177 184 Y CA 0.064 58.188 58.100 0.040 0.000 1.422 184 Y CB 0.492 39.017 38.460 0.108 0.000 1.271 184 Y HN -0.003 nan 8.280 nan 0.000 0.550 185 I N 5.326 125.662 120.570 -0.390 0.000 2.322 185 I HA 0.069 4.237 4.170 -0.003 0.000 0.292 185 I C 1.111 177.044 176.117 -0.306 0.000 1.060 185 I CA 0.148 61.264 61.300 -0.307 0.000 1.309 185 I CB 1.020 38.870 38.000 -0.249 0.000 1.415 185 I HN 0.763 nan 8.210 nan 0.000 0.492 186 T N -0.245 114.176 114.554 -0.222 0.000 3.060 186 T HA 0.090 4.437 4.350 -0.003 0.000 0.249 186 T C 0.371 174.963 174.700 -0.180 0.000 1.079 186 T CA -0.055 61.963 62.100 -0.138 0.000 1.013 186 T CB -0.031 68.763 68.868 -0.123 0.000 0.975 186 T HN 0.450 nan 8.240 nan 0.000 0.518 187 D N 0.695 120.844 120.400 -0.419 0.000 2.469 187 D HA 0.373 5.011 4.640 -0.003 0.000 0.251 187 D C 0.480 176.567 176.300 -0.355 0.000 1.173 187 D CA -0.634 53.106 54.000 -0.433 0.000 0.882 187 D CB 1.547 41.895 40.800 -0.753 0.000 1.129 187 D HN 0.114 nan 8.370 nan 0.000 0.549 188 R N 0.992 121.413 120.500 -0.133 0.000 2.334 188 R HA 0.127 4.465 4.340 -0.003 0.000 0.216 188 R C 0.971 177.266 176.300 -0.007 0.000 0.905 188 R CA -0.202 55.865 56.100 -0.054 0.000 1.064 188 R CB 0.246 30.528 30.300 -0.030 0.000 1.046 188 R HN 0.387 nan 8.270 nan 0.000 0.508 189 S N 0.450 116.139 115.700 -0.018 0.000 2.563 189 S HA -0.060 4.408 4.470 -0.003 0.000 0.284 189 S C 0.997 175.569 174.600 -0.047 0.000 1.331 189 S CA -0.397 57.774 58.200 -0.048 0.000 1.047 189 S CB 1.173 64.334 63.200 -0.065 0.000 0.859 189 S HN 0.241 nan 8.310 nan 0.000 0.514 190 Q N 1.316 120.980 119.800 -0.228 0.000 2.124 190 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 190 Q C 2.399 178.184 176.000 -0.358 0.000 0.977 190 Q CA 1.511 57.113 55.803 -0.336 0.000 0.850 190 Q CB -0.220 28.028 28.738 -0.817 0.000 0.901 190 Q HN 0.852 nan 8.270 nan 0.000 0.429 191 R N 0.282 120.395 120.500 -0.645 0.000 2.091 191 R HA -0.205 4.133 4.340 -0.003 0.000 0.238 191 R C 2.063 178.313 176.300 -0.084 0.000 1.136 191 R CA 1.552 57.342 56.100 -0.517 0.000 0.959 191 R CB -0.333 29.711 30.300 -0.426 0.000 0.856 191 R HN 0.260 nan 8.270 nan 0.000 0.437 192 F N 0.628 120.508 119.950 -0.117 0.000 2.146 192 F HA -0.163 4.363 4.527 -0.003 0.000 0.298 192 F C 2.067 177.881 175.800 0.022 0.000 1.096 192 F CA 1.273 59.255 58.000 -0.030 0.000 1.275 192 F CB -0.079 38.904 39.000 -0.028 0.000 1.008 192 F HN 0.014 nan 8.300 nan 0.000 0.480 193 M N 0.450 120.182 119.600 0.220 0.000 2.267 193 M HA -0.137 4.341 4.480 -0.003 0.000 0.263 193 M C 2.411 178.756 176.300 0.076 0.000 1.063 193 M CA 1.418 56.832 55.300 0.190 0.000 1.090 193 M CB -1.919 30.876 32.600 0.325 0.000 1.392 193 M HN 0.347 nan 8.290 nan 0.000 0.422 194 A N -0.530 122.379 122.820 0.148 0.000 1.873 194 A HA -0.106 4.211 4.320 -0.003 0.000 0.215 194 A C 2.419 179.983 177.584 -0.033 0.000 1.186 194 A CA 2.006 54.118 52.037 0.125 0.000 0.616 194 A CB -0.807 18.380 19.000 0.313 0.000 0.823 194 A HN 0.479 nan 8.150 nan 0.000 0.442 195 S N -0.077 115.542 115.700 -0.134 0.000 2.365 195 S HA -0.236 4.232 4.470 -0.003 0.000 0.225 195 S C 1.937 176.381 174.600 -0.261 0.000 1.039 195 S CA 1.773 59.838 58.200 -0.225 0.000 1.033 195 S CB -0.395 62.578 63.200 -0.378 0.000 0.887 195 S HN 0.683 nan 8.310 nan 0.000 0.447 196 E N 1.274 121.246 120.200 -0.379 0.000 2.160 196 E HA -0.080 4.268 4.350 -0.003 0.000 0.195 196 E C 1.736 178.270 176.600 -0.110 0.000 0.991 196 E CA 1.048 57.297 56.400 -0.251 0.000 0.810 196 E CB -0.388 29.205 29.700 -0.177 0.000 0.742 196 E HN 0.594 nan 8.360 nan 0.000 0.466 197 I N -0.190 120.324 120.570 -0.092 0.000 2.286 197 I HA -0.197 3.971 4.170 -0.003 0.000 0.245 197 I C 2.157 178.249 176.117 -0.041 0.000 1.104 197 I CA 0.725 61.988 61.300 -0.061 0.000 1.397 197 I CB -0.198 37.752 38.000 -0.083 0.000 1.072 197 I HN 0.139 nan 8.210 nan 0.000 0.417 198 I N 0.284 120.825 120.570 -0.048 0.000 2.142 198 I HA -0.291 3.877 4.170 -0.003 0.000 0.240 198 I C 2.804 178.910 176.117 -0.018 0.000 1.078 198 I CA 1.168 62.451 61.300 -0.029 0.000 1.343 198 I CB -0.506 37.478 38.000 -0.026 0.000 1.046 198 I HN 0.192 nan 8.210 nan 0.000 0.405 199 R N 0.925 121.400 120.500 -0.041 0.000 2.103 199 R HA -0.250 4.087 4.340 -0.003 0.000 0.242 199 R C 2.230 178.525 176.300 -0.009 0.000 1.142 199 R CA 1.872 57.954 56.100 -0.030 0.000 0.960 199 R CB -0.321 29.946 30.300 -0.054 0.000 0.858 199 R HN 0.405 nan 8.270 nan 0.000 0.439 200 E N 0.382 120.576 120.200 -0.009 0.000 2.107 200 E HA -0.174 4.174 4.350 -0.003 0.000 0.191 200 E C 1.574 178.197 176.600 0.039 0.000 0.982 200 E CA 1.128 57.531 56.400 0.005 0.000 0.809 200 E CB 0.178 29.877 29.700 -0.002 0.000 0.756 200 E HN 0.056 nan 8.360 nan 0.000 0.459 201 K N 0.643 121.086 120.400 0.072 0.000 2.103 201 K HA 0.022 4.340 4.320 -0.003 0.000 0.204 201 K C 2.189 178.930 176.600 0.235 0.000 1.052 201 K CA 0.461 56.862 56.287 0.191 0.000 0.945 201 K CB -0.453 32.133 32.500 0.144 0.000 0.722 201 K HN 0.137 nan 8.250 nan 0.000 0.443 202 L N -0.013 121.275 121.223 0.108 0.000 1.990 202 L HA -0.246 4.092 4.340 -0.003 0.000 0.213 202 L C 2.339 179.249 176.870 0.067 0.000 1.072 202 L CA 1.558 56.448 54.840 0.083 0.000 0.755 202 L CB -0.423 41.654 42.059 0.030 0.000 0.889 202 L HN 0.253 nan 8.230 nan 0.000 0.432 203 M N -1.144 118.473 119.600 0.028 0.000 2.213 203 M HA -0.222 4.256 4.480 -0.003 0.000 0.263 203 M C 2.389 178.668 176.300 -0.034 0.000 1.062 203 M CA 1.466 56.761 55.300 -0.008 0.000 1.105 203 M CB -0.392 32.196 32.600 -0.020 0.000 1.385 203 M HN 0.135 nan 8.290 nan 0.000 0.417 204 R N 0.581 121.057 120.500 -0.040 0.000 2.062 204 R HA -0.079 4.259 4.340 -0.003 0.000 0.231 204 R C 1.527 177.637 176.300 -0.318 0.000 1.136 204 R CA 1.964 57.931 56.100 -0.222 0.000 0.948 204 R CB -0.379 29.726 30.300 -0.325 0.000 0.845 204 R HN 0.245 nan 8.270 nan 0.000 0.430 205 F N -0.487 119.445 119.950 -0.029 0.000 2.698 205 F HA 0.197 4.721 4.527 -0.004 0.000 0.295 205 F C 1.648 177.432 175.800 -0.028 0.000 1.124 205 F CA 0.237 58.221 58.000 -0.027 0.000 1.426 205 F CB 0.172 39.155 39.000 -0.028 0.000 1.120 205 F HN -0.038 nan 8.300 nan 0.000 0.583 206 L N -0.896 120.394 121.223 0.112 0.000 2.209 206 L HA 0.182 4.520 4.340 -0.003 0.000 0.207 206 L C 2.053 178.927 176.870 0.006 0.000 1.094 206 L CA 0.718 55.589 54.840 0.051 0.000 0.790 206 L CB -1.101 40.975 42.059 0.028 0.000 0.932 206 L HN 0.347 nan 8.230 nan 0.000 0.447 207 G N 0.671 109.459 108.800 -0.021 0.000 2.622 207 G HA2 -0.464 3.494 3.960 -0.003 0.000 0.307 207 G HA3 -0.464 3.494 3.960 -0.003 0.000 0.307 207 G C 0.983 175.860 174.900 -0.038 0.000 1.226 207 G CA 0.699 45.776 45.100 -0.038 0.000 0.997 207 G HN 0.391 nan 8.290 nan 0.000 0.551 208 A N 0.237 123.039 122.820 -0.030 0.000 2.014 208 A HA 0.234 4.552 4.320 -0.003 0.000 0.218 208 A C 2.100 179.666 177.584 -0.031 0.000 1.163 208 A CA 2.087 54.106 52.037 -0.030 0.000 0.652 208 A CB -0.513 18.475 19.000 -0.020 0.000 0.808 208 A HN 0.954 nan 8.150 nan 0.000 0.449 209 E N -0.091 120.096 120.200 -0.022 0.000 2.358 209 E HA 0.092 4.440 4.350 -0.003 0.000 0.195 209 E C 0.779 177.361 176.600 -0.030 0.000 1.010 209 E CA -0.138 56.252 56.400 -0.017 0.000 0.856 209 E CB -0.526 29.172 29.700 -0.004 0.000 0.795 209 E HN 0.594 nan 8.360 nan 0.000 0.504 210 L N 3.498 124.693 121.223 -0.046 0.000 2.534 210 L HA 0.148 4.485 4.340 -0.003 0.000 0.271 210 L C -2.179 174.622 176.870 -0.115 0.000 1.178 210 L CA -1.557 53.244 54.840 -0.064 0.000 0.907 210 L CB 0.415 42.435 42.059 -0.066 0.000 1.164 210 L HN -0.110 nan 8.230 nan 0.000 0.482 211 P HA 0.165 nan 4.420 nan 0.000 0.282 211 P C -1.155 176.061 177.300 -0.141 0.000 1.287 211 P CA -0.274 62.779 63.100 -0.079 0.000 0.792 211 P CB 0.508 32.208 31.700 0.001 0.000 1.163 212 Y N -1.201 119.097 120.300 -0.003 0.000 2.295 212 Y HA 0.112 4.660 4.550 -0.003 0.000 0.331 212 Y C 1.650 177.543 175.900 -0.010 0.000 1.311 212 Y CA 0.791 58.888 58.100 -0.006 0.000 1.430 212 Y CB 0.198 38.653 38.460 -0.008 0.000 1.339 212 Y HN 0.388 nan 8.280 nan 0.000 0.552 213 S N -0.730 115.080 115.700 0.185 0.000 3.587 213 S HA -0.130 4.338 4.470 -0.003 0.000 0.337 213 S C -0.536 174.087 174.600 0.039 0.000 1.119 213 S CA 0.202 58.454 58.200 0.086 0.000 0.976 213 S CB -1.888 61.351 63.200 0.065 0.000 0.922 213 S HN 0.387 nan 8.310 nan 0.000 0.503 214 V N 2.093 122.023 119.914 0.026 0.000 2.546 214 V HA 0.640 4.758 4.120 -0.003 0.000 0.284 214 V C 0.828 176.923 176.094 0.002 0.000 1.050 214 V CA 0.238 62.541 62.300 0.005 0.000 0.981 214 V CB 1.661 33.482 31.823 -0.004 0.000 0.990 214 V HN 0.608 nan 8.190 nan 0.000 0.474 215 T N 1.593 116.143 114.554 -0.007 0.000 2.893 215 T HA 0.773 5.121 4.350 -0.003 0.000 0.291 215 T C -0.839 173.855 174.700 -0.010 0.000 1.028 215 T CA -0.703 61.392 62.100 -0.009 0.000 0.995 215 T CB 1.748 70.608 68.868 -0.014 0.000 1.051 215 T HN 0.287 nan 8.240 nan 0.000 0.470 216 V N 1.998 121.903 119.914 -0.014 0.000 2.630 216 V HA 0.754 4.872 4.120 -0.003 0.000 0.305 216 V C -0.092 175.997 176.094 -0.010 0.000 1.046 216 V CA -0.647 61.646 62.300 -0.012 0.000 0.934 216 V CB 1.531 33.333 31.823 -0.034 0.000 1.003 216 V HN 1.089 nan 8.190 nan 0.000 0.451 217 E N 2.914 123.122 120.200 0.012 0.000 2.335 217 E HA 0.378 4.726 4.350 -0.003 0.000 0.280 217 E C -1.823 174.809 176.600 0.053 0.000 0.918 217 E CA -0.708 55.705 56.400 0.022 0.000 0.765 217 E CB 1.941 31.654 29.700 0.021 0.000 1.218 217 E HN 0.515 nan 8.360 nan 0.000 0.425 218 I N 4.655 125.261 120.570 0.061 0.000 2.287 218 I HA 0.111 4.279 4.170 -0.003 0.000 0.290 218 I C 0.972 177.157 176.117 0.114 0.000 1.069 218 I CA 0.211 61.575 61.300 0.107 0.000 1.237 218 I CB 0.763 38.843 38.000 0.133 0.000 1.418 218 I HN 0.736 nan 8.210 nan 0.000 0.481 219 E N 4.954 125.225 120.200 0.118 0.000 2.208 219 E HA -0.073 4.275 4.350 -0.003 0.000 0.193 219 E C 0.815 177.483 176.600 0.114 0.000 0.988 219 E CA 0.595 57.056 56.400 0.101 0.000 0.828 219 E CB 0.391 30.147 29.700 0.093 0.000 0.763 219 E HN 0.461 nan 8.360 nan 0.000 0.478 220 R N 0.030 120.620 120.500 0.150 0.000 2.515 220 R HA 0.268 4.606 4.340 -0.003 0.000 0.278 220 R C -2.145 174.286 176.300 0.219 0.000 1.107 220 R CA -0.458 55.737 56.100 0.159 0.000 0.945 220 R CB 0.786 31.159 30.300 0.121 0.000 1.219 220 R HN -0.073 nan 8.270 nan 0.000 0.434 221 F N 6.101 126.093 119.950 0.069 0.000 2.553 221 F HA 0.513 5.038 4.527 -0.003 0.000 0.335 221 F C -1.267 174.587 175.800 0.089 0.000 1.148 221 F CA -0.424 57.617 58.000 0.068 0.000 0.963 221 F CB 1.749 40.760 39.000 0.018 0.000 1.217 221 F HN 0.365 nan 8.300 nan 0.000 0.441 222 V N 2.323 122.238 119.914 0.002 0.000 3.078 222 V HA 0.842 4.960 4.120 -0.003 0.000 0.311 222 V C -1.032 175.139 176.094 0.128 0.000 1.138 222 V CA -0.641 61.725 62.300 0.111 0.000 1.007 222 V CB 1.844 33.714 31.823 0.078 0.000 1.045 222 V HN 0.749 nan 8.190 nan 0.000 0.432 223 S N 2.581 118.362 115.700 0.134 0.000 2.462 223 S HA 0.595 5.063 4.470 -0.003 0.000 0.294 223 S C -0.203 174.354 174.600 -0.071 0.000 1.144 223 S CA -0.584 57.586 58.200 -0.049 0.000 1.088 223 S CB 0.772 63.898 63.200 -0.124 0.000 1.009 223 S HN 1.315 nan 8.310 nan 0.000 0.484 224 N N 1.871 120.501 118.700 -0.117 0.000 2.366 224 N HA 0.193 4.931 4.740 -0.003 0.000 0.277 224 N C 0.585 176.047 175.510 -0.081 0.000 1.275 224 N CA -0.709 52.294 53.050 -0.078 0.000 0.964 224 N CB -0.017 38.427 38.487 -0.071 0.000 1.167 224 N HN 0.702 nan 8.380 nan 0.000 0.568 225 E N -1.220 118.946 120.200 -0.058 0.000 2.110 225 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 225 E C 1.179 177.744 176.600 -0.059 0.000 0.988 225 E CA 0.608 56.979 56.400 -0.049 0.000 0.804 225 E CB -0.099 29.579 29.700 -0.036 0.000 0.745 225 E HN 0.412 nan 8.360 nan 0.000 0.458 226 R N 0.815 121.276 120.500 -0.064 0.000 2.346 226 R HA -0.058 4.280 4.340 -0.003 0.000 0.208 226 R C 0.631 176.879 176.300 -0.086 0.000 1.052 226 R CA 0.726 56.789 56.100 -0.062 0.000 1.116 226 R CB -0.712 29.557 30.300 -0.051 0.000 1.003 226 R HN 0.334 nan 8.270 nan 0.000 0.482 227 G N -0.180 108.549 108.800 -0.119 0.000 2.203 227 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.263 227 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.263 227 G C 0.298 175.036 174.900 -0.269 0.000 1.012 227 G CA 0.555 45.555 45.100 -0.168 0.000 0.749 227 G HN 0.643 nan 8.290 nan 0.000 0.512 228 G N -1.667 106.972 108.800 -0.268 0.000 2.795 228 G HA2 0.698 4.656 3.960 -0.003 0.000 0.267 228 G HA3 0.698 4.656 3.960 -0.003 0.000 0.267 228 G C -0.972 173.646 174.900 -0.471 0.000 1.362 228 G CA -1.121 43.807 45.100 -0.285 0.000 1.048 228 G HN 0.250 nan 8.290 nan 0.000 0.547 229 Y N -1.190 119.099 120.300 -0.019 0.000 2.499 229 Y HA 0.495 5.042 4.550 -0.004 0.000 0.347 229 Y C -0.939 174.910 175.900 -0.086 0.000 0.987 229 Y CA -1.114 56.921 58.100 -0.109 0.000 1.044 229 Y CB 2.709 41.068 38.460 -0.169 0.000 1.245 229 Y HN 0.479 nan 8.280 nan 0.000 0.461 230 D N 2.417 122.847 120.400 0.050 0.000 2.505 230 D HA 0.506 5.144 4.640 -0.003 0.000 0.250 230 D C -1.388 174.908 176.300 -0.007 0.000 1.164 230 D CA -0.070 53.971 54.000 0.068 0.000 0.870 230 D CB 0.542 41.379 40.800 0.062 0.000 1.160 230 D HN 0.457 nan 8.370 nan 0.000 0.549 231 I N 2.889 123.476 120.570 0.028 0.000 2.465 231 I HA 0.379 4.547 4.170 -0.003 0.000 0.291 231 I C -0.409 175.769 176.117 0.101 0.000 1.014 231 I CA -1.000 60.310 61.300 0.017 0.000 1.093 231 I CB 1.853 39.851 38.000 -0.004 0.000 1.267 231 I HN 0.182 nan 8.210 nan 0.000 0.431 232 N N 4.057 122.843 118.700 0.143 0.000 2.476 232 N HA 0.485 5.223 4.740 -0.003 0.000 0.257 232 N C -0.281 175.344 175.510 0.193 0.000 0.970 232 N CA -0.248 52.917 53.050 0.191 0.000 0.938 232 N CB 2.028 40.640 38.487 0.207 0.000 1.144 232 N HN 0.777 nan 8.380 nan 0.000 0.500 233 G N 0.876 109.791 108.800 0.193 0.000 2.356 233 G HA2 0.550 4.508 3.960 -0.003 0.000 0.322 233 G HA3 0.550 4.508 3.960 -0.003 0.000 0.322 233 G C -1.085 173.954 174.900 0.231 0.000 1.125 233 G CA -0.293 44.905 45.100 0.163 0.000 0.885 233 G HN 0.432 nan 8.290 nan 0.000 0.467 234 L N 2.983 124.314 121.223 0.180 0.000 2.372 234 L HA 0.606 4.944 4.340 -0.003 0.000 0.273 234 L C -0.718 176.219 176.870 0.111 0.000 0.989 234 L CA -0.675 54.285 54.840 0.200 0.000 0.841 234 L CB 1.292 43.447 42.059 0.159 0.000 1.225 234 L HN 0.429 nan 8.230 nan 0.000 0.414 235 I N 6.104 126.742 120.570 0.114 0.000 2.321 235 I HA 0.351 4.519 4.170 -0.003 0.000 0.291 235 I C -0.772 175.361 176.117 0.026 0.000 0.998 235 I CA -0.353 60.980 61.300 0.054 0.000 1.227 235 I CB 1.218 39.247 38.000 0.049 0.000 1.368 235 I HN 0.485 nan 8.210 nan 0.000 0.466 236 L N 7.769 128.987 121.223 -0.009 0.000 2.322 236 L HA 0.647 4.985 4.340 -0.003 0.000 0.281 236 L C -0.292 176.559 176.870 -0.032 0.000 1.014 236 L CA -0.786 54.026 54.840 -0.046 0.000 0.815 236 L CB 1.777 43.793 42.059 -0.072 0.000 1.247 236 L HN 0.374 nan 8.230 nan 0.000 0.421 237 V N -1.041 118.851 119.914 -0.036 0.000 2.960 237 V HA 0.539 4.657 4.120 -0.003 0.000 0.315 237 V C 0.585 176.664 176.094 -0.025 0.000 1.087 237 V CA -0.684 61.605 62.300 -0.018 0.000 0.982 237 V CB 2.036 33.856 31.823 -0.004 0.000 1.039 237 V HN 0.715 nan 8.190 nan 0.000 0.437 238 E N 2.005 122.200 120.200 -0.009 0.000 2.028 238 E HA -0.073 4.275 4.350 -0.003 0.000 0.191 238 E C 0.810 177.403 176.600 -0.012 0.000 0.988 238 E CA 1.607 58.000 56.400 -0.011 0.000 0.799 238 E CB 0.097 29.800 29.700 0.005 0.000 0.755 238 E HN 0.858 nan 8.360 nan 0.000 0.447 239 R N 0.127 120.626 120.500 -0.001 0.000 2.892 239 R HA 0.344 4.682 4.340 -0.003 0.000 0.265 239 R C 0.920 177.225 176.300 0.007 0.000 1.025 239 R CA -0.512 55.589 56.100 0.002 0.000 0.982 239 R CB 1.062 31.366 30.300 0.008 0.000 1.185 239 R HN -0.233 nan 8.270 nan 0.000 0.484 240 E N 1.539 121.745 120.200 0.011 0.000 2.077 240 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 240 E C 1.734 178.346 176.600 0.021 0.000 0.989 240 E CA 2.272 58.684 56.400 0.019 0.000 0.800 240 E CB -0.607 29.107 29.700 0.023 0.000 0.746 240 E HN 0.863 nan 8.360 nan 0.000 0.452 241 G N -0.096 108.714 108.800 0.017 0.000 2.450 241 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.220 241 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.220 241 G C 1.461 176.371 174.900 0.016 0.000 1.130 241 G CA 0.931 46.041 45.100 0.017 0.000 0.760 241 G HN 0.333 nan 8.290 nan 0.000 0.557 242 Q N -0.132 119.678 119.800 0.016 0.000 2.046 242 Q HA -0.032 4.306 4.340 -0.003 0.000 0.200 242 Q C 2.443 178.453 176.000 0.016 0.000 0.975 242 Q CA 1.306 57.117 55.803 0.014 0.000 0.836 242 Q CB -0.198 28.547 28.738 0.013 0.000 0.896 242 Q HN 0.524 nan 8.270 nan 0.000 0.428 243 K N 1.315 121.727 120.400 0.020 0.000 2.173 243 K HA -0.210 4.108 4.320 -0.003 0.000 0.207 243 K C 1.516 178.133 176.600 0.028 0.000 1.046 243 K CA 1.405 57.710 56.287 0.030 0.000 0.929 243 K CB 0.123 32.649 32.500 0.043 0.000 0.720 243 K HN 0.075 nan 8.250 nan 0.000 0.453 244 K N -0.312 120.102 120.400 0.023 0.000 2.305 244 K HA 0.013 4.331 4.320 -0.003 0.000 0.199 244 K C 2.024 178.631 176.600 0.011 0.000 1.047 244 K CA 0.864 57.162 56.287 0.018 0.000 0.976 244 K CB 0.031 32.542 32.500 0.018 0.000 0.765 244 K HN 0.251 nan 8.250 nan 0.000 0.474 245 M N 0.756 120.363 119.600 0.011 0.000 2.254 245 M HA -0.098 4.379 4.480 -0.003 0.000 0.265 245 M C 2.162 178.467 176.300 0.008 0.000 1.066 245 M CA 1.100 56.406 55.300 0.009 0.000 1.123 245 M CB -0.301 32.304 32.600 0.009 0.000 1.388 245 M HN -0.125 nan 8.290 nan 0.000 0.425 246 V N 0.804 120.723 119.914 0.009 0.000 2.307 246 V HA -0.220 3.898 4.120 -0.003 0.000 0.245 246 V C 2.219 178.308 176.094 -0.008 0.000 1.045 246 V CA 1.660 63.963 62.300 0.005 0.000 1.024 246 V CB -0.488 31.341 31.823 0.010 0.000 0.651 246 V HN 0.393 nan 8.190 nan 0.000 0.449 247 I N 0.059 120.626 120.570 -0.005 0.000 2.286 247 I HA 0.050 4.218 4.170 -0.003 0.000 0.248 247 I C 1.365 177.468 176.117 -0.025 0.000 1.115 247 I CA 1.185 62.473 61.300 -0.020 0.000 1.392 247 I CB -0.746 37.249 38.000 -0.009 0.000 1.065 247 I HN 0.527 nan 8.210 nan 0.000 0.418 248 G N 1.192 109.985 108.800 -0.011 0.000 2.819 248 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.682 248 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.682 248 G C -0.211 174.682 174.900 -0.011 0.000 1.481 248 G CA -0.221 44.874 45.100 -0.008 0.000 0.904 248 G HN 0.560 nan 8.290 nan 0.000 0.563 249 N N 1.150 119.846 118.700 -0.006 0.000 2.294 249 N HA 0.173 4.910 4.740 -0.003 0.000 0.263 249 N C 1.575 177.077 175.510 -0.014 0.000 1.281 249 N CA 1.435 54.481 53.050 -0.007 0.000 0.846 249 N CB 0.198 38.684 38.487 -0.003 0.000 1.061 249 N HN 1.576 nan 8.380 nan 0.000 0.478 250 K N 2.026 122.418 120.400 -0.015 0.000 3.193 250 K HA -0.271 4.047 4.320 -0.003 0.000 0.294 250 K C 0.752 177.333 176.600 -0.031 0.000 1.185 250 K CA 1.514 57.789 56.287 -0.020 0.000 0.866 250 K CB -2.384 30.105 32.500 -0.018 0.000 1.227 250 K HN 1.267 nan 8.250 nan 0.000 0.467 251 G N -0.769 108.010 108.800 -0.035 0.000 2.148 251 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.254 251 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.254 251 G C 0.961 175.822 174.900 -0.065 0.000 0.981 251 G CA 1.087 46.156 45.100 -0.051 0.000 0.670 251 G HN 1.245 nan 8.290 nan 0.000 0.528 252 A N -0.400 122.387 122.820 -0.055 0.000 2.014 252 A HA 0.259 4.577 4.320 -0.003 0.000 0.218 252 A C 2.114 179.643 177.584 -0.092 0.000 1.163 252 A CA 2.292 54.289 52.037 -0.067 0.000 0.652 252 A CB -0.255 18.718 19.000 -0.045 0.000 0.808 252 A HN 0.504 nan 8.150 nan 0.000 0.449 253 K N -0.139 120.216 120.400 -0.074 0.000 2.001 253 K HA -0.031 4.287 4.320 -0.003 0.000 0.208 253 K C 1.559 178.075 176.600 -0.141 0.000 1.048 253 K CA 1.397 57.632 56.287 -0.087 0.000 0.932 253 K CB -0.449 32.032 32.500 -0.031 0.000 0.715 253 K HN 0.315 nan 8.250 nan 0.000 0.437 254 I N 1.129 121.633 120.570 -0.111 0.000 2.830 254 I HA -0.102 4.066 4.170 -0.003 0.000 0.263 254 I C 1.819 177.841 176.117 -0.159 0.000 1.230 254 I CA 1.274 62.499 61.300 -0.124 0.000 1.480 254 I CB -0.229 37.713 38.000 -0.097 0.000 1.095 254 I HN 0.180 nan 8.210 nan 0.000 0.455 255 K N -0.487 119.820 120.400 -0.155 0.000 2.031 255 K HA -0.128 4.190 4.320 -0.003 0.000 0.205 255 K C 1.920 178.402 176.600 -0.197 0.000 1.049 255 K CA 1.826 58.018 56.287 -0.158 0.000 0.939 255 K CB -0.186 32.238 32.500 -0.125 0.000 0.717 255 K HN 0.274 nan 8.250 nan 0.000 0.438 256 T N 1.704 116.107 114.554 -0.252 0.000 2.777 256 T HA -0.076 4.272 4.350 -0.003 0.000 0.266 256 T C 1.853 176.255 174.700 -0.496 0.000 1.040 256 T CA 1.351 63.229 62.100 -0.369 0.000 1.141 256 T CB -0.144 68.428 68.868 -0.492 0.000 0.868 256 T HN 0.172 nan 8.240 nan 0.000 0.444 257 I N 1.262 121.532 120.570 -0.501 0.000 2.163 257 I HA -0.166 4.002 4.170 -0.003 0.000 0.243 257 I C 2.913 178.893 176.117 -0.230 0.000 1.085 257 I CA 1.451 62.514 61.300 -0.395 0.000 1.347 257 I CB -0.856 37.006 38.000 -0.231 0.000 1.044 257 I HN 0.323 nan 8.210 nan 0.000 0.408 258 G N 1.168 109.851 108.800 -0.195 0.000 2.446 258 G HA2 -0.242 3.715 3.960 -0.003 0.000 0.217 258 G HA3 -0.242 3.715 3.960 -0.003 0.000 0.217 258 G C 1.693 176.505 174.900 -0.147 0.000 1.168 258 G CA 0.860 45.866 45.100 -0.156 0.000 0.771 258 G HN 0.328 nan 8.290 nan 0.000 0.551 259 I N 0.449 120.923 120.570 -0.160 0.000 2.163 259 I HA -0.147 4.021 4.170 -0.003 0.000 0.243 259 I C 2.808 178.863 176.117 -0.102 0.000 1.085 259 I CA 1.173 62.398 61.300 -0.125 0.000 1.347 259 I CB -0.137 37.791 38.000 -0.121 0.000 1.044 259 I HN 0.093 nan 8.210 nan 0.000 0.408 260 E N 0.813 120.940 120.200 -0.122 0.000 2.072 260 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 260 E C 2.296 178.871 176.600 -0.042 0.000 0.985 260 E CA 1.469 57.838 56.400 -0.052 0.000 0.801 260 E CB -0.389 29.312 29.700 0.002 0.000 0.750 260 E HN 0.504 nan 8.360 nan 0.000 0.452 261 A N 1.429 124.211 122.820 -0.064 0.000 1.898 261 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 261 A C 2.230 179.766 177.584 -0.081 0.000 1.181 261 A CA 1.667 53.666 52.037 -0.063 0.000 0.620 261 A CB -0.480 18.483 19.000 -0.060 0.000 0.819 261 A HN 0.181 nan 8.150 nan 0.000 0.442 262 R N 0.251 120.703 120.500 -0.081 0.000 2.120 262 R HA -0.165 4.173 4.340 -0.003 0.000 0.234 262 R C 2.165 178.425 176.300 -0.067 0.000 1.123 262 R CA 1.878 57.933 56.100 -0.074 0.000 0.975 262 R CB -0.278 29.975 30.300 -0.079 0.000 0.866 262 R HN 0.585 nan 8.270 nan 0.000 0.446 263 K N 0.504 120.868 120.400 -0.060 0.000 1.965 263 K HA -0.172 4.146 4.320 -0.003 0.000 0.214 263 K C 1.302 177.862 176.600 -0.066 0.000 1.046 263 K CA 2.131 58.390 56.287 -0.047 0.000 0.944 263 K CB -0.288 32.193 32.500 -0.031 0.000 0.726 263 K HN 0.047 nan 8.250 nan 0.000 0.441 264 D N 0.462 120.818 120.400 -0.073 0.000 2.228 264 D HA -0.174 4.464 4.640 -0.003 0.000 0.203 264 D C 1.903 178.086 176.300 -0.195 0.000 0.988 264 D CA 1.264 55.205 54.000 -0.098 0.000 0.864 264 D CB -0.017 40.737 40.800 -0.076 0.000 0.928 264 D HN 0.318 nan 8.370 nan 0.000 0.469 265 M N -0.323 119.131 119.600 -0.245 0.000 2.123 265 M HA -0.154 4.324 4.480 -0.003 0.000 0.263 265 M C 2.172 178.223 176.300 -0.416 0.000 1.069 265 M CA 1.285 56.296 55.300 -0.482 0.000 1.133 265 M CB -0.002 32.408 32.600 -0.317 0.000 1.356 265 M HN -0.055 nan 8.290 nan 0.000 0.415 266 Q N -0.239 119.481 119.800 -0.134 0.000 2.096 266 Q HA -0.253 4.085 4.340 -0.003 0.000 0.204 266 Q C 1.895 177.903 176.000 0.013 0.000 0.982 266 Q CA 1.837 57.644 55.803 0.007 0.000 0.850 266 Q CB -0.114 28.641 28.738 0.029 0.000 0.901 266 Q HN 0.496 nan 8.270 nan 0.000 0.422 267 E N 0.294 120.471 120.200 -0.037 0.000 2.051 267 E HA -0.233 4.115 4.350 -0.003 0.000 0.192 267 E C 1.955 178.556 176.600 0.000 0.000 0.991 267 E CA 1.282 57.675 56.400 -0.011 0.000 0.799 267 E CB -0.047 29.639 29.700 -0.025 0.000 0.748 267 E HN 0.339 nan 8.360 nan 0.000 0.449 268 M N -0.486 119.063 119.600 -0.086 0.000 2.254 268 M HA -0.064 4.413 4.480 -0.003 0.000 0.265 268 M C 0.674 177.111 176.300 0.230 0.000 1.066 268 M CA 1.191 56.478 55.300 -0.021 0.000 1.123 268 M CB 0.188 32.692 32.600 -0.161 0.000 1.388 268 M HN 0.030 nan 8.290 nan 0.000 0.425 269 F N 1.264 121.269 119.950 0.092 0.000 2.765 269 F HA 0.263 4.788 4.527 -0.003 0.000 0.302 269 F C 0.333 176.238 175.800 0.175 0.000 1.111 269 F CA -0.285 57.800 58.000 0.142 0.000 1.359 269 F CB -1.059 38.034 39.000 0.156 0.000 1.097 269 F HN 0.190 nan 8.300 nan 0.000 0.577 270 E N 0.621 120.990 120.200 0.282 0.000 2.160 270 E HA -0.026 4.322 4.350 -0.003 0.000 0.180 270 E C -0.140 176.582 176.600 0.203 0.000 1.452 270 E CA 0.534 57.047 56.400 0.190 0.000 0.683 270 E CB -1.008 28.780 29.700 0.147 0.000 1.072 270 E HN 0.401 nan 8.360 nan 0.000 0.332 271 A N 0.340 123.295 122.820 0.226 0.000 2.544 271 A HA 0.640 4.958 4.320 -0.003 0.000 0.291 271 A C -2.938 174.750 177.584 0.173 0.000 1.055 271 A CA -1.399 50.746 52.037 0.181 0.000 0.651 271 A CB 1.172 20.301 19.000 0.215 0.000 1.296 271 A HN -0.002 nan 8.150 nan 0.000 0.431 272 P HA 0.444 nan 4.420 nan 0.000 0.272 272 P C -0.922 176.472 177.300 0.157 0.000 1.223 272 P CA -0.074 63.081 63.100 0.091 0.000 0.784 272 P CB 0.795 32.516 31.700 0.035 0.000 0.923 273 V N 2.738 122.733 119.914 0.136 0.000 2.567 273 V HA 0.189 4.307 4.120 -0.003 0.000 0.298 273 V C -0.491 175.673 176.094 0.117 0.000 1.047 273 V CA -0.505 61.886 62.300 0.151 0.000 0.880 273 V CB 1.489 33.388 31.823 0.127 0.000 1.009 273 V HN 0.646 nan 8.190 nan 0.000 0.429 274 H N 5.907 124.997 119.070 0.033 0.000 2.597 274 H HA 0.555 5.109 4.556 -0.004 0.000 0.303 274 H C -1.593 173.742 175.328 0.013 0.000 1.057 274 H CA -0.572 55.484 56.048 0.013 0.000 1.261 274 H CB 1.722 31.489 29.762 0.009 0.000 1.397 274 H HN 0.504 nan 8.280 nan 0.000 0.461 275 L N 5.670 126.657 121.223 -0.393 0.000 2.313 275 L HA 0.338 4.676 4.340 -0.003 0.000 0.283 275 L C -0.619 176.036 176.870 -0.358 0.000 1.013 275 L CA -0.317 54.365 54.840 -0.262 0.000 0.816 275 L CB 1.471 43.444 42.059 -0.143 0.000 1.236 275 L HN 0.663 nan 8.230 nan 0.000 0.419 276 E N 4.755 124.850 120.200 -0.174 0.000 2.183 276 E HA 0.553 4.901 4.350 -0.003 0.000 0.271 276 E C -1.480 175.096 176.600 -0.040 0.000 0.919 276 E CA -0.835 55.494 56.400 -0.118 0.000 0.781 276 E CB 2.263 32.006 29.700 0.072 0.000 1.140 276 E HN 0.312 nan 8.360 nan 0.000 0.402 277 L N 3.012 124.128 121.223 -0.178 0.000 2.381 277 L HA 0.449 4.787 4.340 -0.003 0.000 0.274 277 L C -1.540 175.202 176.870 -0.214 0.000 0.988 277 L CA -0.390 54.398 54.840 -0.086 0.000 0.824 277 L CB 0.832 42.838 42.059 -0.087 0.000 1.263 277 L HN 0.521 nan 8.230 nan 0.000 0.410 278 W N 3.598 124.942 121.300 0.074 0.000 2.573 278 W HA 0.713 5.373 4.660 -0.000 0.000 0.326 278 W C -0.621 175.977 176.519 0.132 0.000 1.049 278 W CA -0.805 56.623 57.345 0.138 0.000 1.220 278 W CB 1.737 31.349 29.460 0.254 0.000 1.373 278 W HN 0.098 nan 8.180 nan 0.000 0.507 279 V N 3.580 123.692 119.914 0.330 0.000 2.347 279 V HA 0.425 4.543 4.120 -0.003 0.000 0.280 279 V C -0.092 176.152 176.094 0.250 0.000 1.021 279 V CA -1.244 61.182 62.300 0.210 0.000 0.847 279 V CB 0.866 32.757 31.823 0.113 0.000 0.990 279 V HN 0.492 nan 8.190 nan 0.000 0.444 280 K N 3.810 124.257 120.400 0.079 0.000 2.371 280 K HA 0.721 5.039 4.320 -0.003 0.000 0.251 280 K C -1.304 175.206 176.600 -0.150 0.000 0.934 280 K CA -0.672 55.532 56.287 -0.139 0.000 0.798 280 K CB 2.421 34.481 32.500 -0.734 0.000 1.204 280 K HN 0.437 nan 8.250 nan 0.000 0.427 281 V N 4.891 124.723 119.914 -0.137 0.000 2.432 281 V HA 0.109 4.226 4.120 -0.003 0.000 0.271 281 V C 1.243 177.234 176.094 -0.172 0.000 1.046 281 V CA -0.471 61.767 62.300 -0.104 0.000 0.945 281 V CB 1.063 32.862 31.823 -0.041 0.000 0.992 281 V HN 0.913 nan 8.190 nan 0.000 0.471 282 K N 2.678 122.994 120.400 -0.141 0.000 2.052 282 K HA -0.175 4.143 4.320 -0.003 0.000 0.215 282 K C 1.322 177.831 176.600 -0.151 0.000 1.053 282 K CA 2.025 58.221 56.287 -0.152 0.000 0.934 282 K CB -0.221 32.221 32.500 -0.097 0.000 0.717 282 K HN 0.841 nan 8.250 nan 0.000 0.450 283 S N 0.865 116.505 115.700 -0.101 0.000 3.829 283 S HA 0.346 4.814 4.470 -0.003 0.000 0.250 283 S C 0.265 174.817 174.600 -0.081 0.000 1.263 283 S CA -0.210 57.943 58.200 -0.078 0.000 0.955 283 S CB -0.378 62.794 63.200 -0.046 0.000 1.611 283 S HN 0.534 nan 8.310 nan 0.000 0.483 284 G N 1.462 110.186 108.800 -0.127 0.000 2.728 284 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.686 284 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.686 284 G C -0.097 174.748 174.900 -0.093 0.000 1.337 284 G CA -0.521 44.520 45.100 -0.097 0.000 0.861 284 G HN 0.580 nan 8.290 nan 0.000 0.597 285 W N 1.193 122.490 121.300 -0.006 0.000 1.385 285 W HA 0.438 5.096 4.660 -0.004 0.000 0.514 285 W C 1.279 177.805 176.519 0.011 0.000 1.444 285 W CA 1.508 58.853 57.345 0.001 0.000 1.657 285 W CB -0.031 29.418 29.460 -0.017 0.000 2.271 285 W HN 1.489 nan 8.180 nan 0.000 0.800 286 A N -1.297 121.746 122.820 0.371 0.000 2.564 286 A HA 0.233 4.551 4.320 -0.003 0.000 0.291 286 A C 0.156 177.815 177.584 0.125 0.000 1.102 286 A CA -0.263 51.888 52.037 0.190 0.000 0.660 286 A CB 0.261 19.359 19.000 0.163 0.000 1.283 286 A HN 0.435 nan 8.150 nan 0.000 0.430 287 D N 0.535 120.982 120.400 0.079 0.000 2.077 287 D HA -0.143 4.495 4.640 -0.003 0.000 0.196 287 D C 1.004 177.320 176.300 0.027 0.000 0.986 287 D CA 2.050 56.077 54.000 0.044 0.000 0.829 287 D CB -0.333 40.487 40.800 0.035 0.000 0.983 287 D HN 0.674 nan 8.370 nan 0.000 0.453 288 D N 1.283 121.706 120.400 0.039 0.000 2.182 288 D HA -0.167 4.471 4.640 -0.003 0.000 0.201 288 D C 1.754 178.069 176.300 0.025 0.000 0.986 288 D CA 0.932 54.950 54.000 0.031 0.000 0.847 288 D CB -0.714 40.111 40.800 0.040 0.000 0.942 288 D HN 0.364 nan 8.370 nan 0.000 0.467 289 E N 0.097 120.323 120.200 0.044 0.000 2.046 289 E HA -0.074 4.274 4.350 -0.003 0.000 0.190 289 E C 2.202 178.658 176.600 -0.240 0.000 0.982 289 E CA 0.525 56.928 56.400 0.005 0.000 0.800 289 E CB 0.002 29.808 29.700 0.176 0.000 0.756 289 E HN 0.095 nan 8.360 nan 0.000 0.449 290 R N 0.807 121.166 120.500 -0.236 0.000 2.094 290 R HA -0.187 4.151 4.340 -0.003 0.000 0.239 290 R C 2.203 178.348 176.300 -0.257 0.000 1.137 290 R CA 1.722 57.609 56.100 -0.355 0.000 0.943 290 R CB -0.350 29.857 30.300 -0.156 0.000 0.850 290 R HN 0.173 nan 8.270 nan 0.000 0.433 291 A N 0.168 122.910 122.820 -0.130 0.000 2.019 291 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 291 A C 1.962 179.503 177.584 -0.073 0.000 1.164 291 A CA 1.101 53.087 52.037 -0.085 0.000 0.644 291 A CB -0.449 18.526 19.000 -0.041 0.000 0.805 291 A HN 0.360 nan 8.150 nan 0.000 0.449 292 L N -0.651 120.533 121.223 -0.064 0.000 2.179 292 L HA -0.013 4.325 4.340 -0.003 0.000 0.208 292 L C 2.394 179.281 176.870 0.027 0.000 1.096 292 L CA 1.308 56.163 54.840 0.025 0.000 0.779 292 L CB -0.542 41.582 42.059 0.108 0.000 0.922 292 L HN 0.225 nan 8.230 nan 0.000 0.443 293 R N 0.087 120.435 120.500 -0.254 0.000 2.080 293 R HA -0.030 4.308 4.340 -0.003 0.000 0.236 293 R C 1.185 177.324 176.300 -0.268 0.000 1.137 293 R CA 1.288 57.054 56.100 -0.556 0.000 0.943 293 R CB -1.363 28.407 30.300 -0.883 0.000 0.846 293 R HN 0.572 nan 8.270 nan 0.000 0.431 294 S N 1.320 116.902 115.700 -0.197 0.000 3.900 294 S HA 0.383 4.851 4.470 -0.003 0.000 0.248 294 S C 0.542 175.119 174.600 -0.038 0.000 1.310 294 S CA -0.179 57.957 58.200 -0.107 0.000 0.915 294 S CB -0.455 62.684 63.200 -0.101 0.000 1.588 294 S HN 0.102 nan 8.310 nan 0.000 0.472 295 L N 0.319 121.547 121.223 0.009 0.000 2.579 295 L HA 0.788 5.126 4.340 -0.003 0.000 0.242 295 L C 0.637 177.541 176.870 0.056 0.000 1.115 295 L CA -1.139 53.723 54.840 0.036 0.000 1.066 295 L CB 0.621 42.713 42.059 0.054 0.000 1.588 295 L HN 0.549 nan 8.230 nan 0.000 0.391 296 G N 0.000 108.833 108.800 0.055 0.000 5.446 296 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 296 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 296 G CA 0.000 45.130 45.100 0.049 0.000 0.502 296 G HN 0.000 nan 8.290 nan 0.000 0.925