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 2vwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAIAVKRGE DRPVVIEKPR PEPESGEALV RTLRVGVDGT DHEVIAGGHG DATA SEQUENCE GFPEGEDHLV LGHEAVGVVV DPNDTELEEG DIVVPTVRRP PASGTNEYFE DATA SEQUENCE RDQPDMAPDG MYFERGIVGA HGYMSEFFTS PEKYLVRIPR SQAELGFLIE DATA SEQUENCE PISITEKALE HAYASRSAFD WDPSSAFVLG NGSLGLLTLA MLKVDDKGYE DATA SEQUENCE NLYCLGRRDR PDPTIDIIEE LDATYVDSRQ TPVEDVPDVY EQMDFIYEAT DATA SEQUENCE GFPKHAIQSV QALAPNGVGA LLGVPSDWAF EVDAGAFHRE MVLHNKALVG DATA SEQUENCE SVNSHVEHFE AATVTFTKLP KWFLEDLVTG VHPLSEFEAA FDDDDTTIKT DATA SEQUENCE AIEFSTV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.381 55.300 0.135 0.000 0.988 1 M CB 0.000 32.738 32.600 0.231 0.000 1.302 2 K N 1.173 121.638 120.400 0.108 0.000 2.144 2 K HA 0.881 5.198 4.320 -0.005 0.000 0.270 2 K C -0.752 175.915 176.600 0.113 0.000 1.005 2 K CA -0.361 55.970 56.287 0.073 0.000 0.932 2 K CB 1.903 34.434 32.500 0.052 0.000 1.021 2 K HN 0.739 nan 8.250 nan 0.000 0.462 3 A N 2.539 125.387 122.820 0.047 0.000 2.539 3 A HA 0.585 4.902 4.320 -0.005 0.000 0.296 3 A C -1.327 176.245 177.584 -0.020 0.000 1.073 3 A CA -0.804 51.268 52.037 0.060 0.000 0.700 3 A CB 1.028 20.034 19.000 0.010 0.000 1.296 3 A HN 0.489 nan 8.150 nan 0.000 0.405 4 I N 1.348 121.930 120.570 0.021 0.000 2.339 4 I HA 0.646 4.813 4.170 -0.005 0.000 0.290 4 I C 0.468 176.589 176.117 0.007 0.000 0.994 4 I CA -0.211 61.045 61.300 -0.072 0.000 1.191 4 I CB 0.541 38.530 38.000 -0.019 0.000 1.343 4 I HN 0.822 nan 8.210 nan 0.000 0.458 5 A N 5.933 128.745 122.820 -0.013 0.000 2.515 5 A HA 0.764 5.081 4.320 -0.005 0.000 0.296 5 A C -1.220 176.388 177.584 0.040 0.000 1.094 5 A CA -0.634 51.437 52.037 0.056 0.000 0.718 5 A CB 2.164 21.241 19.000 0.129 0.000 1.307 5 A HN 0.411 nan 8.150 nan 0.000 0.408 6 V N 1.186 121.141 119.914 0.068 0.000 2.472 6 V HA 0.511 4.628 4.120 -0.005 0.000 0.290 6 V C -0.293 175.966 176.094 0.275 0.000 1.037 6 V CA -0.476 61.883 62.300 0.098 0.000 0.908 6 V CB 1.327 33.170 31.823 0.033 0.000 0.985 6 V HN 0.879 nan 8.190 nan 0.000 0.454 7 K N 5.143 125.687 120.400 0.238 0.000 2.118 7 K HA 0.546 4.863 4.320 -0.005 0.000 0.254 7 K C -0.209 176.497 176.600 0.177 0.000 0.961 7 K CA -0.772 55.660 56.287 0.242 0.000 0.876 7 K CB 1.324 33.892 32.500 0.112 0.000 1.077 7 K HN 0.639 nan 8.250 nan 0.000 0.440 8 R N 0.468 120.920 120.500 -0.079 0.000 2.537 8 R HA -0.083 4.254 4.340 -0.005 0.000 0.281 8 R C 1.031 177.267 176.300 -0.106 0.000 0.988 8 R CA 1.471 57.370 56.100 -0.335 0.000 1.077 8 R CB 0.021 30.021 30.300 -0.500 0.000 0.932 8 R HN 1.041 nan 8.270 nan 0.000 0.409 9 G N 2.258 111.021 108.800 -0.062 0.000 2.377 9 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.250 9 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.250 9 G C 0.323 175.235 174.900 0.019 0.000 1.039 9 G CA 0.575 45.664 45.100 -0.018 0.000 0.625 9 G HN 0.607 nan 8.290 nan 0.000 0.526 10 E N 0.061 120.283 120.200 0.036 0.000 2.371 10 E HA 0.476 4.823 4.350 -0.005 0.000 0.257 10 E C 0.658 177.292 176.600 0.057 0.000 1.134 10 E CA 0.014 56.440 56.400 0.043 0.000 0.919 10 E CB 0.577 30.306 29.700 0.047 0.000 1.025 10 E HN 0.107 nan 8.360 nan 0.000 0.438 11 D N 0.278 120.700 120.400 0.037 0.000 2.479 11 D HA 0.136 4.773 4.640 -0.005 0.000 0.221 11 D C -0.412 175.893 176.300 0.009 0.000 1.104 11 D CA 0.254 54.273 54.000 0.032 0.000 0.849 11 D CB 0.558 41.373 40.800 0.026 0.000 1.072 11 D HN 0.224 nan 8.370 nan 0.000 0.502 12 R N 0.381 120.878 120.500 -0.006 0.000 2.854 12 R HA 0.549 4.886 4.340 -0.005 0.000 0.271 12 R C -2.539 173.719 176.300 -0.070 0.000 0.996 12 R CA -1.730 54.340 56.100 -0.049 0.000 0.961 12 R CB 1.613 31.894 30.300 -0.032 0.000 1.182 12 R HN -0.111 nan 8.270 nan 0.000 0.479 13 P HA 0.103 nan 4.420 nan 0.000 0.275 13 P C -0.896 176.452 177.300 0.080 0.000 1.227 13 P CA -0.446 62.572 63.100 -0.137 0.000 0.781 13 P CB 0.913 32.341 31.700 -0.453 0.000 0.906 14 V N 0.116 120.064 119.914 0.056 0.000 3.102 14 V HA 0.580 4.697 4.120 -0.005 0.000 0.312 14 V C -0.431 175.608 176.094 -0.091 0.000 1.135 14 V CA -1.148 61.203 62.300 0.085 0.000 1.022 14 V CB 1.899 33.752 31.823 0.051 0.000 1.056 14 V HN 0.183 nan 8.190 nan 0.000 0.436 15 V N 3.544 123.380 119.914 -0.130 0.000 2.546 15 V HA 0.520 4.637 4.120 -0.005 0.000 0.284 15 V C 0.287 176.316 176.094 -0.109 0.000 1.050 15 V CA 0.061 62.236 62.300 -0.208 0.000 0.981 15 V CB 0.734 32.435 31.823 -0.204 0.000 0.990 15 V HN 0.929 nan 8.190 nan 0.000 0.474 16 I N 1.079 121.578 120.570 -0.118 0.000 3.108 16 I HA 0.836 5.003 4.170 -0.005 0.000 0.312 16 I C -0.614 175.447 176.117 -0.093 0.000 1.095 16 I CA -1.006 60.221 61.300 -0.122 0.000 1.000 16 I CB 2.390 40.261 38.000 -0.214 0.000 1.229 16 I HN 0.550 nan 8.210 nan 0.000 0.454 17 E N 1.871 122.018 120.200 -0.087 0.000 2.199 17 E HA 0.595 4.942 4.350 -0.005 0.000 0.269 17 E C -1.490 175.074 176.600 -0.059 0.000 0.899 17 E CA -0.719 55.652 56.400 -0.048 0.000 0.772 17 E CB 1.830 31.513 29.700 -0.028 0.000 1.155 17 E HN 0.589 nan 8.360 nan 0.000 0.408 18 K N 3.376 123.761 120.400 -0.025 0.000 2.536 18 K HA 0.441 4.758 4.320 -0.005 0.000 0.269 18 K C -2.691 173.917 176.600 0.012 0.000 0.965 18 K CA -2.163 54.114 56.287 -0.017 0.000 0.860 18 K CB 1.909 34.396 32.500 -0.021 0.000 1.423 18 K HN 0.346 nan 8.250 nan 0.000 0.438 19 P HA 0.100 nan 4.420 nan 0.000 0.271 19 P C -0.933 176.379 177.300 0.021 0.000 1.218 19 P CA -0.395 62.712 63.100 0.012 0.000 0.780 19 P CB 0.539 32.244 31.700 0.008 0.000 0.901 20 R N 3.504 124.003 120.500 -0.003 0.000 2.522 20 R HA 0.153 4.490 4.340 -0.005 0.000 0.284 20 R C -1.763 174.522 176.300 -0.026 0.000 1.032 20 R CA -1.055 55.027 56.100 -0.030 0.000 1.049 20 R CB -0.277 29.916 30.300 -0.177 0.000 0.956 20 R HN 0.431 nan 8.270 nan 0.000 0.422 21 P HA 0.121 nan 4.420 nan 0.000 0.276 21 P C -1.310 175.986 177.300 -0.007 0.000 1.244 21 P CA -0.213 62.905 63.100 0.030 0.000 0.801 21 P CB 0.879 32.631 31.700 0.087 0.000 1.006 22 E N 1.415 121.617 120.200 0.005 0.000 2.187 22 E HA 0.353 4.700 4.350 -0.005 0.000 0.268 22 E C -2.181 174.427 176.600 0.014 0.000 0.896 22 E CA -2.030 54.365 56.400 -0.009 0.000 0.766 22 E CB 1.182 30.874 29.700 -0.013 0.000 1.142 22 E HN 0.404 nan 8.360 nan 0.000 0.408 23 P HA 0.070 nan 4.420 nan 0.000 0.276 23 P C -0.589 176.724 177.300 0.022 0.000 1.230 23 P CA 0.001 63.116 63.100 0.025 0.000 0.776 23 P CB 1.042 32.750 31.700 0.013 0.000 0.888 24 E N 0.511 120.731 120.200 0.033 0.000 2.385 24 E HA 0.202 4.549 4.350 -0.005 0.000 0.254 24 E C 0.228 176.841 176.600 0.022 0.000 1.228 24 E CA -0.720 55.696 56.400 0.027 0.000 0.956 24 E CB 0.382 30.103 29.700 0.035 0.000 1.116 24 E HN 0.358 nan 8.360 nan 0.000 0.507 25 S N -0.529 115.181 115.700 0.016 0.000 2.546 25 S HA 0.241 4.708 4.470 -0.005 0.000 0.290 25 S C 0.948 175.555 174.600 0.012 0.000 1.290 25 S CA 0.886 59.092 58.200 0.010 0.000 1.069 25 S CB -0.188 63.016 63.200 0.007 0.000 0.846 25 S HN 0.763 nan 8.310 nan 0.000 0.495 26 G N 3.473 112.276 108.800 0.006 0.000 2.176 26 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.253 26 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.253 26 G C -0.193 174.713 174.900 0.010 0.000 0.979 26 G CA 0.394 45.494 45.100 0.001 0.000 0.641 26 G HN 0.701 nan 8.290 nan 0.000 0.530 27 E N 0.088 120.302 120.200 0.024 0.000 2.207 27 E HA 0.698 5.045 4.350 -0.005 0.000 0.270 27 E C 0.170 176.785 176.600 0.024 0.000 0.927 27 E CA -0.213 56.212 56.400 0.041 0.000 0.799 27 E CB 1.913 31.651 29.700 0.064 0.000 1.172 27 E HN 0.596 nan 8.360 nan 0.000 0.404 28 A N 1.976 124.810 122.820 0.024 0.000 2.320 28 A HA 0.538 4.855 4.320 -0.005 0.000 0.334 28 A C -1.126 176.445 177.584 -0.021 0.000 1.147 28 A CA -0.643 51.391 52.037 -0.005 0.000 0.820 28 A CB 0.794 19.784 19.000 -0.018 0.000 1.218 28 A HN 0.462 nan 8.150 nan 0.000 0.482 29 L N 2.250 123.448 121.223 -0.041 0.000 2.275 29 L HA 0.622 4.959 4.340 -0.005 0.000 0.288 29 L C -0.768 176.035 176.870 -0.111 0.000 1.046 29 L CA 0.059 54.864 54.840 -0.059 0.000 0.805 29 L CB 1.341 43.378 42.059 -0.037 0.000 1.193 29 L HN 0.399 nan 8.230 nan 0.000 0.426 30 V N 5.565 125.316 119.914 -0.272 0.000 2.604 30 V HA 0.524 4.641 4.120 -0.005 0.000 0.305 30 V C -0.100 175.790 176.094 -0.340 0.000 1.043 30 V CA -0.821 61.221 62.300 -0.430 0.000 0.888 30 V CB 1.717 32.971 31.823 -0.949 0.000 0.995 30 V HN 0.743 nan 8.190 nan 0.000 0.429 31 R N 2.340 122.717 120.500 -0.207 0.000 2.221 31 R HA 0.417 4.754 4.340 -0.005 0.000 0.327 31 R C -0.214 175.916 176.300 -0.283 0.000 1.033 31 R CA -0.303 55.589 56.100 -0.346 0.000 0.887 31 R CB 0.865 31.016 30.300 -0.248 0.000 1.057 31 R HN 0.816 nan 8.270 nan 0.000 0.455 32 T N 5.758 120.142 114.554 -0.285 0.000 2.888 32 T HA 0.086 4.433 4.350 -0.005 0.000 0.301 32 T C 1.348 176.023 174.700 -0.042 0.000 1.001 32 T CA -0.113 61.928 62.100 -0.099 0.000 1.147 32 T CB 0.792 69.513 68.868 -0.246 0.000 0.931 32 T HN 0.546 nan 8.240 nan 0.000 0.541 33 L N 2.243 123.492 121.223 0.043 0.000 2.296 33 L HA 0.346 4.683 4.340 -0.005 0.000 0.193 33 L C 1.126 178.099 176.870 0.172 0.000 1.123 33 L CA 0.568 55.463 54.840 0.091 0.000 0.805 33 L CB 0.043 42.147 42.059 0.074 0.000 1.004 33 L HN 0.417 nan 8.230 nan 0.000 0.478 34 R N -0.805 119.799 120.500 0.172 0.000 2.698 34 R HA 0.648 4.985 4.340 -0.005 0.000 0.275 34 R C -1.618 174.750 176.300 0.113 0.000 1.001 34 R CA -0.542 55.657 56.100 0.164 0.000 0.896 34 R CB 2.981 33.386 30.300 0.175 0.000 1.218 34 R HN -0.206 nan 8.270 nan 0.000 0.462 35 V N 1.321 121.247 119.914 0.021 0.000 2.577 35 V HA 0.525 4.642 4.120 -0.005 0.000 0.303 35 V C 0.381 176.323 176.094 -0.253 0.000 1.042 35 V CA -0.878 61.406 62.300 -0.026 0.000 0.872 35 V CB 1.911 33.782 31.823 0.080 0.000 0.998 35 V HN 0.958 nan 8.190 nan 0.000 0.423 36 G N 2.777 111.406 108.800 -0.286 0.000 2.562 36 G HA2 0.558 4.515 3.960 -0.005 0.000 0.275 36 G HA3 0.558 4.515 3.960 -0.005 0.000 0.275 36 G C -0.811 173.952 174.900 -0.228 0.000 1.196 36 G CA -0.364 44.520 45.100 -0.361 0.000 0.908 36 G HN 0.605 nan 8.290 nan 0.000 0.524 37 V N 1.730 121.519 119.914 -0.209 0.000 2.588 37 V HA 0.471 4.588 4.120 -0.005 0.000 0.304 37 V C -0.737 175.330 176.094 -0.045 0.000 1.042 37 V CA -0.679 61.517 62.300 -0.174 0.000 0.877 37 V CB 1.569 33.193 31.823 -0.331 0.000 0.996 37 V HN 1.012 nan 8.190 nan 0.000 0.425 38 D N 3.102 123.520 120.400 0.031 0.000 2.687 38 D HA 0.419 5.056 4.640 -0.005 0.000 0.264 38 D C 1.208 177.647 176.300 0.231 0.000 1.091 38 D CA 0.045 54.126 54.000 0.136 0.000 1.123 38 D CB 1.505 42.395 40.800 0.149 0.000 1.407 38 D HN 0.470 nan 8.370 nan 0.000 0.591 39 G N -0.931 108.004 108.800 0.224 0.000 2.432 39 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.219 39 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.219 39 G C 1.207 176.229 174.900 0.203 0.000 1.135 39 G CA 1.472 46.712 45.100 0.232 0.000 0.767 39 G HN 0.555 nan 8.290 nan 0.000 0.550 40 T N 1.148 115.804 114.554 0.171 0.000 2.746 40 T HA -0.083 4.264 4.350 -0.005 0.000 0.267 40 T C 1.985 176.795 174.700 0.183 0.000 1.039 40 T CA 1.359 63.539 62.100 0.134 0.000 1.142 40 T CB -0.253 68.663 68.868 0.080 0.000 0.866 40 T HN 0.224 nan 8.240 nan 0.000 0.444 41 D N 0.696 121.229 120.400 0.223 0.000 2.123 41 D HA -0.112 4.525 4.640 -0.005 0.000 0.196 41 D C 1.969 178.326 176.300 0.095 0.000 0.992 41 D CA 1.336 55.430 54.000 0.157 0.000 0.833 41 D CB -0.432 40.441 40.800 0.122 0.000 0.954 41 D HN 0.537 nan 8.370 nan 0.000 0.455 42 H N 0.096 119.269 119.070 0.172 0.000 2.353 42 H HA -0.075 4.479 4.556 -0.005 0.000 0.300 42 H C 1.994 177.382 175.328 0.100 0.000 1.090 42 H CA 1.382 57.515 56.048 0.142 0.000 1.327 42 H CB 0.177 30.013 29.762 0.123 0.000 1.383 42 H HN 0.001 nan 8.280 nan 0.000 0.508 43 E N 0.196 120.524 120.200 0.213 0.000 2.150 43 E HA -0.107 4.240 4.350 -0.005 0.000 0.193 43 E C 2.133 178.812 176.600 0.131 0.000 0.985 43 E CA 0.651 57.142 56.400 0.153 0.000 0.814 43 E CB -0.090 29.687 29.700 0.128 0.000 0.752 43 E HN 0.213 nan 8.360 nan 0.000 0.466 44 V N 0.387 120.370 119.914 0.116 0.000 2.358 44 V HA -0.225 3.892 4.120 -0.005 0.000 0.246 44 V C 2.234 178.331 176.094 0.005 0.000 1.047 44 V CA 1.645 63.970 62.300 0.042 0.000 1.035 44 V CB -0.373 31.456 31.823 0.010 0.000 0.658 44 V HN 0.309 nan 8.190 nan 0.000 0.452 45 I N 0.586 121.171 120.570 0.025 0.000 2.286 45 I HA -0.228 3.939 4.170 -0.005 0.000 0.248 45 I C 2.454 178.601 176.117 0.050 0.000 1.115 45 I CA 1.598 62.905 61.300 0.012 0.000 1.392 45 I CB -0.441 37.556 38.000 -0.005 0.000 1.065 45 I HN 0.289 nan 8.210 nan 0.000 0.418 46 A N -0.052 122.815 122.820 0.078 0.000 2.169 46 A HA 0.247 4.564 4.320 -0.005 0.000 0.212 46 A C 1.941 179.572 177.584 0.078 0.000 1.153 46 A CA 0.931 53.016 52.037 0.080 0.000 0.756 46 A CB -0.505 18.549 19.000 0.091 0.000 0.813 46 A HN 0.580 nan 8.150 nan 0.000 0.471 47 G N -2.331 106.515 108.800 0.078 0.000 2.175 47 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.244 47 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.244 47 G C 1.200 176.149 174.900 0.080 0.000 0.982 47 G CA 0.556 45.704 45.100 0.081 0.000 0.641 47 G HN 1.270 nan 8.290 nan 0.000 0.527 48 G N -0.862 107.995 108.800 0.095 0.000 2.572 48 G HA2 0.356 4.313 3.960 -0.005 0.000 0.216 48 G HA3 0.356 4.313 3.960 -0.005 0.000 0.216 48 G C 0.466 175.464 174.900 0.164 0.000 1.133 48 G CA 1.396 46.563 45.100 0.111 0.000 0.791 48 G HN 1.095 nan 8.290 nan 0.000 0.538 49 H N -2.235 116.849 119.070 0.024 0.000 3.046 49 H HA 0.514 5.067 4.556 -0.005 0.000 0.363 49 H C 0.429 175.748 175.328 -0.014 0.000 1.203 49 H CA 0.402 56.457 56.048 0.011 0.000 1.169 49 H CB 1.363 31.134 29.762 0.015 0.000 1.851 49 H HN 0.627 nan 8.280 nan 0.000 0.546 50 G N 0.947 109.387 108.800 -0.599 0.000 2.584 50 G HA2 0.392 4.349 3.960 -0.005 0.000 0.229 50 G HA3 0.392 4.349 3.960 -0.005 0.000 0.229 50 G C 0.004 174.763 174.900 -0.235 0.000 1.320 50 G CA -0.218 44.621 45.100 -0.435 0.000 0.891 50 G HN 1.717 nan 8.290 nan 0.000 0.573 51 G N -2.489 106.171 108.800 -0.234 0.000 2.387 51 G HA2 0.632 4.589 3.960 -0.005 0.000 0.294 51 G HA3 0.632 4.589 3.960 -0.005 0.000 0.294 51 G C -0.813 173.952 174.900 -0.225 0.000 1.509 51 G CA -0.191 44.821 45.100 -0.146 0.000 0.806 51 G HN 1.027 nan 8.290 nan 0.000 0.546 52 F N 0.698 120.548 119.950 -0.167 0.000 2.406 52 F HA 0.488 5.011 4.527 -0.005 0.000 0.327 52 F C -1.437 174.184 175.800 -0.298 0.000 1.153 52 F CA -1.464 56.409 58.000 -0.211 0.000 1.218 52 F CB 0.666 39.575 39.000 -0.153 0.000 1.215 52 F HN 0.129 nan 8.300 nan 0.000 0.570 53 P HA 0.076 nan 4.420 nan 0.000 0.271 53 P C -0.951 176.234 177.300 -0.191 0.000 1.218 53 P CA -0.370 62.509 63.100 -0.368 0.000 0.780 53 P CB 0.381 31.745 31.700 -0.559 0.000 0.901 54 E N 1.167 121.260 120.200 -0.178 0.000 2.465 54 E HA 0.187 4.534 4.350 -0.005 0.000 0.260 54 E C 1.121 177.679 176.600 -0.070 0.000 0.980 54 E CA 0.851 57.199 56.400 -0.088 0.000 0.927 54 E CB -0.275 29.396 29.700 -0.048 0.000 0.934 54 E HN 0.799 nan 8.360 nan 0.000 0.459 55 G N 2.998 111.768 108.800 -0.051 0.000 2.168 55 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.257 55 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.257 55 G C -0.043 174.842 174.900 -0.024 0.000 0.997 55 G CA 0.103 45.182 45.100 -0.034 0.000 0.708 55 G HN 0.493 nan 8.290 nan 0.000 0.520 56 E N -0.195 119.981 120.200 -0.039 0.000 2.227 56 E HA 0.357 4.704 4.350 -0.005 0.000 0.268 56 E C 0.440 177.037 176.600 -0.004 0.000 0.907 56 E CA -0.082 56.313 56.400 -0.008 0.000 0.786 56 E CB 1.271 30.929 29.700 -0.070 0.000 1.191 56 E HN 0.314 nan 8.360 nan 0.000 0.411 57 D N -0.168 120.285 120.400 0.088 0.000 2.340 57 D HA -0.060 4.577 4.640 -0.005 0.000 0.220 57 D C 0.505 176.914 176.300 0.181 0.000 1.039 57 D CA 0.583 54.618 54.000 0.058 0.000 0.866 57 D CB 0.087 40.934 40.800 0.079 0.000 0.913 57 D HN 0.448 nan 8.370 nan 0.000 0.523 58 H N -1.930 117.272 119.070 0.219 0.000 3.017 58 H HA 0.565 5.118 4.556 -0.005 0.000 0.346 58 H C -1.906 173.718 175.328 0.493 0.000 1.286 58 H CA -1.406 54.870 56.048 0.380 0.000 1.120 58 H CB 0.956 30.830 29.762 0.187 0.000 1.860 58 H HN 0.012 nan 8.280 nan 0.000 0.542 59 L N 1.951 123.340 121.223 0.277 0.000 2.404 59 L HA 0.383 4.720 4.340 -0.005 0.000 0.272 59 L C -1.119 175.843 176.870 0.152 0.000 0.980 59 L CA -0.613 54.249 54.840 0.036 0.000 0.836 59 L CB 1.524 43.314 42.059 -0.449 0.000 1.238 59 L HN 0.515 nan 8.230 nan 0.000 0.408 60 V N 6.236 126.321 119.914 0.286 0.000 2.529 60 V HA 0.137 4.254 4.120 -0.005 0.000 0.292 60 V C 0.803 176.924 176.094 0.045 0.000 1.028 60 V CA 0.013 62.388 62.300 0.124 0.000 1.074 60 V CB 0.604 32.447 31.823 0.032 0.000 0.958 60 V HN 0.670 nan 8.190 nan 0.000 0.481 61 L N 3.800 125.052 121.223 0.048 0.000 2.479 61 L HA 0.791 5.128 4.340 -0.005 0.000 0.249 61 L C 0.801 177.711 176.870 0.066 0.000 1.178 61 L CA 0.178 55.052 54.840 0.057 0.000 0.811 61 L CB 0.713 42.841 42.059 0.116 0.000 1.187 61 L HN 0.909 nan 8.230 nan 0.000 0.480 62 G N 0.220 109.083 108.800 0.106 0.000 3.338 62 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.686 62 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.686 62 G C -0.292 174.694 174.900 0.143 0.000 1.053 62 G CA -0.063 45.096 45.100 0.099 0.000 0.852 62 G HN 1.047 nan 8.290 nan 0.000 0.545 63 H N 0.104 119.266 119.070 0.152 0.000 3.440 63 H HA 0.260 4.813 4.556 -0.005 0.000 0.259 63 H C 0.167 175.669 175.328 0.289 0.000 1.120 63 H CA 0.453 56.651 56.048 0.250 0.000 1.191 63 H CB 1.064 30.916 29.762 0.149 0.000 1.537 63 H HN 0.541 nan 8.280 nan 0.000 0.547 64 E N 1.885 122.012 120.200 -0.122 0.000 2.028 64 E HA 0.616 4.963 4.350 -0.005 0.000 0.266 64 E C -0.857 175.788 176.600 0.075 0.000 0.962 64 E CA -0.549 55.849 56.400 -0.003 0.000 0.784 64 E CB 1.494 31.160 29.700 -0.058 0.000 1.114 64 E HN 0.442 nan 8.360 nan 0.000 0.414 65 A N 2.400 125.245 122.820 0.042 0.000 2.454 65 A HA 0.732 5.049 4.320 -0.005 0.000 0.302 65 A C -1.213 176.393 177.584 0.037 0.000 1.079 65 A CA -0.717 51.313 52.037 -0.011 0.000 0.731 65 A CB 2.105 20.936 19.000 -0.282 0.000 1.299 65 A HN 0.367 nan 8.150 nan 0.000 0.413 66 V N 0.502 120.474 119.914 0.097 0.000 2.841 66 V HA 0.913 5.030 4.120 -0.005 0.000 0.310 66 V C 0.078 176.233 176.094 0.101 0.000 1.090 66 V CA 0.631 62.986 62.300 0.092 0.000 0.930 66 V CB 2.004 33.878 31.823 0.086 0.000 1.014 66 V HN 1.795 nan 8.190 nan 0.000 0.425 67 G N 2.895 111.740 108.800 0.075 0.000 2.727 67 G HA2 0.649 4.606 3.960 -0.005 0.000 0.289 67 G HA3 0.649 4.606 3.960 -0.005 0.000 0.289 67 G C -1.810 173.072 174.900 -0.029 0.000 1.418 67 G CA -0.210 44.901 45.100 0.019 0.000 0.818 67 G HN 1.215 nan 8.290 nan 0.000 0.486 68 V N 0.196 120.070 119.914 -0.066 0.000 2.540 68 V HA 0.598 4.715 4.120 -0.005 0.000 0.302 68 V C -0.280 175.771 176.094 -0.073 0.000 1.035 68 V CA -0.678 61.590 62.300 -0.053 0.000 0.873 68 V CB 1.649 33.454 31.823 -0.030 0.000 0.992 68 V HN 0.642 nan 8.190 nan 0.000 0.428 69 V N 7.709 127.588 119.914 -0.058 0.000 2.479 69 V HA 0.087 4.204 4.120 -0.005 0.000 0.281 69 V C 1.152 177.231 176.094 -0.026 0.000 1.031 69 V CA 0.921 63.187 62.300 -0.056 0.000 1.038 69 V CB 1.044 32.842 31.823 -0.042 0.000 0.981 69 V HN 0.937 nan 8.190 nan 0.000 0.478 70 V N 0.462 120.369 119.914 -0.011 0.000 3.523 70 V HA 0.391 4.508 4.120 -0.005 0.000 0.255 70 V C 0.439 176.534 176.094 0.002 0.000 1.226 70 V CA 0.576 62.888 62.300 0.020 0.000 1.092 70 V CB 0.580 32.456 31.823 0.089 0.000 0.817 70 V HN 0.753 nan 8.190 nan 0.000 0.458 71 D N 0.763 121.155 120.400 -0.014 0.000 2.479 71 D HA 0.430 5.067 4.640 -0.005 0.000 0.246 71 D C -2.461 173.826 176.300 -0.021 0.000 1.336 71 D CA -1.781 52.207 54.000 -0.020 0.000 0.967 71 D CB 2.333 43.115 40.800 -0.029 0.000 1.275 71 D HN 0.072 nan 8.370 nan 0.000 0.577 72 P HA -0.005 nan 4.420 nan 0.000 0.233 72 P C 0.519 177.811 177.300 -0.013 0.000 1.167 72 P CA 0.227 63.317 63.100 -0.017 0.000 0.770 72 P CB 0.256 31.947 31.700 -0.015 0.000 0.837 73 N N 0.840 119.532 118.700 -0.013 0.000 1.222 73 N HA -0.214 4.523 4.740 -0.005 0.000 0.134 73 N C -0.200 175.304 175.510 -0.009 0.000 0.787 73 N CA 2.307 55.351 53.050 -0.010 0.000 0.929 73 N CB -1.678 36.805 38.487 -0.007 0.000 1.170 73 N HN 0.147 nan 8.380 nan 0.000 0.541 74 D N -0.286 120.110 120.400 -0.007 0.000 2.491 74 D HA 0.195 4.832 4.640 -0.005 0.000 0.228 74 D C 0.380 176.674 176.300 -0.009 0.000 1.183 74 D CA 0.413 54.408 54.000 -0.007 0.000 0.827 74 D CB -0.966 39.831 40.800 -0.006 0.000 0.989 74 D HN 0.683 nan 8.370 nan 0.000 0.494 75 T N -3.263 111.285 114.554 -0.011 0.000 2.923 75 T HA 0.374 4.721 4.350 -0.005 0.000 0.281 75 T C 0.750 175.441 174.700 -0.015 0.000 0.995 75 T CA -0.734 61.357 62.100 -0.015 0.000 0.985 75 T CB 1.725 70.584 68.868 -0.015 0.000 1.114 75 T HN -0.055 nan 8.240 nan 0.000 0.548 76 E N -0.063 120.127 120.200 -0.018 0.000 2.476 76 E HA 0.238 4.585 4.350 -0.005 0.000 0.191 76 E C 0.170 176.760 176.600 -0.017 0.000 1.064 76 E CA -0.189 56.201 56.400 -0.017 0.000 0.866 76 E CB -0.116 29.573 29.700 -0.018 0.000 0.952 76 E HN 0.461 nan 8.360 nan 0.000 0.492 77 L N 1.375 122.587 121.223 -0.018 0.000 2.472 77 L HA 0.157 4.494 4.340 -0.005 0.000 0.260 77 L C 0.554 177.415 176.870 -0.016 0.000 1.209 77 L CA 0.203 55.032 54.840 -0.018 0.000 0.817 77 L CB 0.512 42.559 42.059 -0.020 0.000 1.106 77 L HN 0.023 nan 8.230 nan 0.000 0.479 78 E N 0.018 120.209 120.200 -0.016 0.000 2.277 78 E HA 0.237 4.584 4.350 -0.005 0.000 0.266 78 E C -1.148 175.444 176.600 -0.014 0.000 0.901 78 E CA -0.865 55.527 56.400 -0.013 0.000 0.782 78 E CB 2.027 31.720 29.700 -0.012 0.000 1.228 78 E HN 0.432 nan 8.360 nan 0.000 0.424 79 E N 0.327 120.520 120.200 -0.011 0.000 2.465 79 E HA 0.066 4.413 4.350 -0.005 0.000 0.260 79 E C 0.596 177.191 176.600 -0.009 0.000 0.980 79 E CA 1.108 57.502 56.400 -0.009 0.000 0.927 79 E CB 0.114 29.811 29.700 -0.005 0.000 0.934 79 E HN 0.764 nan 8.360 nan 0.000 0.459 80 G N 3.921 112.715 108.800 -0.010 0.000 2.176 80 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.253 80 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.253 80 G C -0.199 174.693 174.900 -0.014 0.000 0.979 80 G CA 0.120 45.214 45.100 -0.010 0.000 0.641 80 G HN 0.660 nan 8.290 nan 0.000 0.530 81 D N 0.864 121.253 120.400 -0.018 0.000 2.443 81 D HA 0.340 4.977 4.640 -0.005 0.000 0.239 81 D C 1.000 177.286 176.300 -0.023 0.000 1.136 81 D CA 0.133 54.121 54.000 -0.020 0.000 0.879 81 D CB 0.597 41.385 40.800 -0.021 0.000 1.195 81 D HN 0.135 nan 8.370 nan 0.000 0.443 82 I N 2.832 123.388 120.570 -0.023 0.000 2.342 82 I HA 0.183 4.350 4.170 -0.005 0.000 0.291 82 I C 0.387 176.492 176.117 -0.020 0.000 1.010 82 I CA -0.675 60.611 61.300 -0.024 0.000 1.308 82 I CB 0.589 38.570 38.000 -0.030 0.000 1.400 82 I HN 0.054 nan 8.210 nan 0.000 0.488 83 V N 5.057 124.965 119.914 -0.010 0.000 2.876 83 V HA 0.751 4.868 4.120 -0.005 0.000 0.312 83 V C -0.593 175.519 176.094 0.030 0.000 1.085 83 V CA -0.764 61.538 62.300 0.004 0.000 0.945 83 V CB 2.218 34.042 31.823 0.001 0.000 1.017 83 V HN 0.306 nan 8.190 nan 0.000 0.428 84 V N 4.668 124.603 119.914 0.036 0.000 2.448 84 V HA 0.554 4.671 4.120 -0.005 0.000 0.295 84 V C -2.282 173.807 176.094 -0.008 0.000 1.025 84 V CA -1.585 60.749 62.300 0.057 0.000 0.859 84 V CB 2.126 34.043 31.823 0.156 0.000 0.988 84 V HN 0.944 nan 8.190 nan 0.000 0.431 85 P HA 0.242 nan 4.420 nan 0.000 0.278 85 P C 0.002 177.218 177.300 -0.140 0.000 1.238 85 P CA -0.057 62.965 63.100 -0.130 0.000 0.794 85 P CB 1.044 32.517 31.700 -0.379 0.000 0.955 86 T N -0.940 113.485 114.554 -0.215 0.000 2.726 86 T HA 0.143 4.490 4.350 -0.005 0.000 0.294 86 T C 1.253 176.034 174.700 0.136 0.000 1.013 86 T CA -0.404 61.583 62.100 -0.188 0.000 0.996 86 T CB 0.002 68.737 68.868 -0.221 0.000 1.016 86 T HN 0.121 nan 8.240 nan 0.000 0.529 87 V N 0.011 120.049 119.914 0.207 0.000 2.922 87 V HA 0.216 4.333 4.120 -0.005 0.000 0.242 87 V C 1.550 177.721 176.094 0.128 0.000 1.094 87 V CA 0.639 63.079 62.300 0.234 0.000 1.106 87 V CB -0.460 31.514 31.823 0.252 0.000 0.799 87 V HN 0.715 nan 8.190 nan 0.000 0.474 88 R N 1.162 121.706 120.500 0.074 0.000 2.357 88 R HA 0.529 4.866 4.340 -0.005 0.000 0.296 88 R C -0.411 175.937 176.300 0.080 0.000 1.052 88 R CA -0.316 55.846 56.100 0.103 0.000 0.988 88 R CB 0.843 31.158 30.300 0.025 0.000 1.025 88 R HN 0.200 nan 8.270 nan 0.000 0.469 89 R N 2.315 122.923 120.500 0.179 0.000 2.808 89 R HA 0.418 4.755 4.340 -0.005 0.000 0.272 89 R C -2.689 173.413 176.300 -0.329 0.000 0.995 89 R CA -2.635 53.435 56.100 -0.049 0.000 0.917 89 R CB 1.379 31.690 30.300 0.018 0.000 1.217 89 R HN 0.412 nan 8.270 nan 0.000 0.471 90 P HA 0.079 nan 4.420 nan 0.000 0.267 90 P C -2.164 174.692 177.300 -0.741 0.000 1.200 90 P CA -0.749 61.710 63.100 -1.068 0.000 0.772 90 P CB -0.019 31.195 31.700 -0.810 0.000 0.855 91 P HA 0.064 nan 4.420 nan 0.000 0.289 91 P C 0.406 177.304 177.300 -0.669 0.000 1.299 91 P CA -0.165 62.157 63.100 -1.297 0.000 0.766 91 P CB 0.477 31.687 31.700 -0.816 0.000 1.226 92 A N 0.761 123.334 122.820 -0.412 0.000 1.892 92 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 92 A C 2.284 179.822 177.584 -0.078 0.000 1.188 92 A CA 2.880 54.891 52.037 -0.043 0.000 0.631 92 A CB -2.077 16.988 19.000 0.108 0.000 0.822 92 A HN 0.675 nan 8.150 nan 0.000 0.447 93 S N -1.513 114.125 115.700 -0.104 0.000 2.440 93 S HA 0.315 4.782 4.470 -0.005 0.000 0.238 93 S C 1.289 175.841 174.600 -0.079 0.000 1.010 93 S CA 1.316 59.472 58.200 -0.073 0.000 0.972 93 S CB -0.951 62.210 63.200 -0.065 0.000 0.774 93 S HN 2.194 nan 8.310 nan 0.000 0.501 94 G N -0.213 108.510 108.800 -0.129 0.000 2.422 94 G HA2 0.062 4.019 3.960 -0.005 0.000 0.607 94 G HA3 0.062 4.019 3.960 -0.005 0.000 0.607 94 G C -0.454 174.362 174.900 -0.139 0.000 1.270 94 G CA -0.587 44.441 45.100 -0.120 0.000 0.992 94 G HN 0.488 nan 8.290 nan 0.000 0.499 95 T N 1.137 115.631 114.554 -0.100 0.000 2.795 95 T HA 0.486 4.833 4.350 -0.005 0.000 0.314 95 T C 0.640 175.364 174.700 0.040 0.000 1.069 95 T CA 1.026 63.094 62.100 -0.054 0.000 1.071 95 T CB 0.661 69.536 68.868 0.012 0.000 0.988 95 T HN 1.300 nan 8.240 nan 0.000 0.543 96 N N -0.926 117.871 118.700 0.162 0.000 2.972 96 N HA 0.229 4.966 4.740 -0.005 0.000 0.262 96 N C 0.676 176.279 175.510 0.155 0.000 1.478 96 N CA -0.891 52.256 53.050 0.163 0.000 0.841 96 N CB 0.590 39.209 38.487 0.221 0.000 1.512 96 N HN 0.627 nan 8.380 nan 0.000 0.548 97 E N -0.826 119.385 120.200 0.018 0.000 2.160 97 E HA -0.277 4.070 4.350 -0.005 0.000 0.195 97 E C 0.617 177.113 176.600 -0.174 0.000 0.991 97 E CA 1.292 57.615 56.400 -0.128 0.000 0.810 97 E CB -0.620 28.913 29.700 -0.279 0.000 0.742 97 E HN 0.633 nan 8.360 nan 0.000 0.466 98 Y N -0.130 120.192 120.300 0.038 0.000 2.242 98 Y HA -0.087 4.461 4.550 -0.005 0.000 0.291 98 Y C 1.962 177.758 175.900 -0.174 0.000 1.137 98 Y CA 1.166 59.212 58.100 -0.091 0.000 1.181 98 Y CB -0.280 38.083 38.460 -0.161 0.000 0.989 98 Y HN -0.001 nan 8.280 nan 0.000 0.527 99 F N 0.024 120.056 119.950 0.137 0.000 2.234 99 F HA -0.096 4.428 4.527 -0.005 0.000 0.296 99 F C 2.159 178.008 175.800 0.082 0.000 1.089 99 F CA 1.187 59.251 58.000 0.107 0.000 1.343 99 F CB -0.370 38.703 39.000 0.121 0.000 1.040 99 F HN 0.016 nan 8.300 nan 0.000 0.498 100 E N 0.049 120.373 120.200 0.207 0.000 2.110 100 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 100 E C 1.728 178.366 176.600 0.064 0.000 0.988 100 E CA 0.878 57.346 56.400 0.113 0.000 0.804 100 E CB -0.133 29.606 29.700 0.065 0.000 0.745 100 E HN 0.368 nan 8.360 nan 0.000 0.458 101 R N 0.795 121.310 120.500 0.026 0.000 2.335 101 R HA 0.003 4.340 4.340 -0.005 0.000 0.223 101 R C -0.479 175.836 176.300 0.024 0.000 0.940 101 R CA 0.136 56.241 56.100 0.008 0.000 1.086 101 R CB 0.239 30.520 30.300 -0.033 0.000 1.073 101 R HN 0.038 nan 8.270 nan 0.000 0.504 102 D N 1.586 122.010 120.400 0.041 0.000 2.746 102 D HA -0.171 4.466 4.640 -0.005 0.000 0.236 102 D C -0.343 175.918 176.300 -0.064 0.000 1.129 102 D CA 1.291 55.323 54.000 0.053 0.000 0.691 102 D CB -1.198 39.685 40.800 0.139 0.000 1.077 102 D HN 0.614 nan 8.370 nan 0.000 0.432 103 Q N -2.129 117.579 119.800 -0.153 0.000 2.563 103 Q HA 0.307 4.644 4.340 -0.005 0.000 0.367 103 Q C -2.318 173.515 176.000 -0.280 0.000 0.845 103 Q CA -1.043 54.665 55.803 -0.159 0.000 1.077 103 Q CB 1.295 30.046 28.738 0.023 0.000 1.409 103 Q HN -0.039 nan 8.270 nan 0.000 0.396 104 P HA -0.203 nan 4.420 nan 0.000 0.222 104 P C 0.643 177.604 177.300 -0.564 0.000 1.147 104 P CA 1.277 63.847 63.100 -0.883 0.000 0.790 104 P CB 0.119 31.004 31.700 -1.358 0.000 0.780 105 D N -0.929 119.246 120.400 -0.375 0.000 2.309 105 D HA -0.119 4.518 4.640 -0.005 0.000 0.212 105 D C 1.242 177.392 176.300 -0.250 0.000 0.968 105 D CA 0.894 54.747 54.000 -0.244 0.000 0.882 105 D CB -0.388 40.384 40.800 -0.047 0.000 0.918 105 D HN 0.135 nan 8.370 nan 0.000 0.503 106 M N 0.541 120.007 119.600 -0.225 0.000 2.428 106 M HA 0.294 4.771 4.480 -0.005 0.000 0.239 106 M C 0.773 176.755 176.300 -0.530 0.000 1.121 106 M CA -0.538 54.635 55.300 -0.213 0.000 1.019 106 M CB -0.137 32.472 32.600 0.014 0.000 1.485 106 M HN -0.048 nan 8.290 nan 0.000 0.484 107 A N 3.347 125.768 122.820 -0.664 0.000 2.440 107 A HA 0.474 4.791 4.320 -0.005 0.000 0.251 107 A C -2.012 175.360 177.584 -0.354 0.000 1.089 107 A CA -0.787 50.731 52.037 -0.865 0.000 0.779 107 A CB -0.506 18.267 19.000 -0.378 0.000 1.022 107 A HN 0.131 nan 8.150 nan 0.000 0.492 108 P HA 0.183 nan 4.420 nan 0.000 0.277 108 P C -0.519 176.853 177.300 0.121 0.000 1.271 108 P CA -0.521 62.562 63.100 -0.029 0.000 0.795 108 P CB 0.303 31.970 31.700 -0.055 0.000 1.101 109 D N -0.774 119.676 120.400 0.083 0.000 2.586 109 D HA 0.175 4.812 4.640 -0.005 0.000 0.234 109 D C 1.466 177.684 176.300 -0.136 0.000 1.132 109 D CA 2.335 56.306 54.000 -0.048 0.000 0.860 109 D CB -0.528 40.263 40.800 -0.015 0.000 1.159 109 D HN 0.713 nan 8.370 nan 0.000 0.490 110 G N 3.350 111.972 108.800 -0.296 0.000 2.176 110 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.253 110 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.253 110 G C 0.839 175.629 174.900 -0.183 0.000 0.979 110 G CA 0.483 45.459 45.100 -0.206 0.000 0.641 110 G HN 0.544 nan 8.290 nan 0.000 0.530 111 M N -0.303 119.205 119.600 -0.153 0.000 2.484 111 M HA 0.424 4.901 4.480 -0.005 0.000 0.307 111 M C 0.034 176.429 176.300 0.160 0.000 1.149 111 M CA -0.139 55.169 55.300 0.013 0.000 0.972 111 M CB 0.416 33.085 32.600 0.115 0.000 1.400 111 M HN 0.515 nan 8.290 nan 0.000 0.508 112 Y N -3.117 117.178 120.300 -0.008 0.000 2.624 112 Y HA 0.712 5.258 4.550 -0.005 0.000 0.334 112 Y C -1.686 174.215 175.900 0.001 0.000 1.155 112 Y CA -2.095 56.032 58.100 0.045 0.000 1.046 112 Y CB 0.752 39.303 38.460 0.152 0.000 1.316 112 Y HN -0.175 nan 8.280 nan 0.000 0.457 113 F N 1.011 121.071 119.950 0.184 0.000 2.470 113 F HA 0.591 5.115 4.527 -0.005 0.000 0.329 113 F C -0.208 175.736 175.800 0.239 0.000 1.072 113 F CA -1.602 56.453 58.000 0.092 0.000 0.989 113 F CB 2.002 40.989 39.000 -0.022 0.000 1.193 113 F HN 0.558 nan 8.300 nan 0.000 0.481 114 E N 1.646 122.056 120.200 0.351 0.000 2.165 114 E HA 0.328 4.675 4.350 -0.005 0.000 0.266 114 E C -0.633 175.983 176.600 0.026 0.000 0.889 114 E CA -0.864 55.645 56.400 0.181 0.000 0.756 114 E CB 1.512 31.301 29.700 0.149 0.000 1.131 114 E HN 0.373 nan 8.360 nan 0.000 0.411 115 R N 1.249 121.737 120.500 -0.020 0.000 2.484 115 R HA 0.120 4.457 4.340 -0.005 0.000 0.293 115 R C 0.960 177.140 176.300 -0.200 0.000 1.023 115 R CA 0.946 56.927 56.100 -0.199 0.000 1.037 115 R CB 0.321 30.384 30.300 -0.394 0.000 0.951 115 R HN 0.962 nan 8.270 nan 0.000 0.418 116 G N 2.437 111.112 108.800 -0.209 0.000 2.179 116 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.260 116 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.260 116 G C 0.548 175.402 174.900 -0.076 0.000 0.977 116 G CA 0.350 45.384 45.100 -0.111 0.000 0.641 116 G HN 0.629 nan 8.290 nan 0.000 0.533 117 I N -1.867 118.632 120.570 -0.118 0.000 3.814 117 I HA 0.404 4.571 4.170 -0.005 0.000 0.264 117 I C 0.264 176.272 176.117 -0.182 0.000 1.145 117 I CA 0.333 61.564 61.300 -0.116 0.000 1.375 117 I CB 1.221 39.172 38.000 -0.081 0.000 1.638 117 I HN 0.164 nan 8.210 nan 0.000 0.432 118 V N 1.380 121.204 119.914 -0.151 0.000 2.524 118 V HA 0.651 4.768 4.120 -0.005 0.000 0.297 118 V C 0.412 176.357 176.094 -0.248 0.000 1.035 118 V CA 0.432 62.620 62.300 -0.186 0.000 0.867 118 V CB 0.804 32.542 31.823 -0.141 0.000 1.004 118 V HN 0.677 nan 8.190 nan 0.000 0.426 119 G N 4.697 113.240 108.800 -0.428 0.000 2.179 119 G HA2 0.101 4.058 3.960 -0.005 0.000 0.260 119 G HA3 0.101 4.058 3.960 -0.005 0.000 0.260 119 G C 0.352 174.589 174.900 -1.105 0.000 0.977 119 G CA 0.202 44.798 45.100 -0.840 0.000 0.641 119 G HN 2.261 nan 8.290 nan 0.000 0.533 120 A N -0.290 122.124 122.820 -0.676 0.000 2.547 120 A HA 0.674 4.991 4.320 -0.005 0.000 0.297 120 A C -0.225 177.107 177.584 -0.420 0.000 1.056 120 A CA -0.616 51.096 52.037 -0.542 0.000 0.688 120 A CB 0.837 19.665 19.000 -0.287 0.000 1.282 120 A HN 0.457 nan 8.150 nan 0.000 0.400 121 H N 0.896 119.820 119.070 -0.243 0.000 2.897 121 H HA 0.271 4.824 4.556 -0.005 0.000 0.347 121 H C 1.250 176.391 175.328 -0.311 0.000 1.068 121 H CA 1.474 57.388 56.048 -0.223 0.000 1.426 121 H CB 0.873 30.549 29.762 -0.144 0.000 1.410 121 H HN 0.905 nan 8.280 nan 0.000 0.597 122 G N 1.084 109.771 108.800 -0.189 0.000 2.546 122 G HA2 0.089 4.046 3.960 -0.005 0.000 0.239 122 G HA3 0.089 4.046 3.960 -0.005 0.000 0.239 122 G C -0.034 174.545 174.900 -0.536 0.000 1.476 122 G CA -0.310 44.507 45.100 -0.471 0.000 1.064 122 G HN 0.699 nan 8.290 nan 0.000 0.561 123 Y N -1.045 119.159 120.300 -0.161 0.000 2.481 123 Y HA 0.341 4.888 4.550 -0.005 0.000 0.247 123 Y C 1.749 177.488 175.900 -0.268 0.000 1.151 123 Y CA -0.272 57.633 58.100 -0.325 0.000 1.238 123 Y CB 0.530 38.688 38.460 -0.504 0.000 1.179 123 Y HN 0.042 nan 8.280 nan 0.000 0.524 124 M N 2.252 121.820 119.600 -0.053 0.000 3.706 124 M HA 0.118 4.595 4.480 -0.005 0.000 0.204 124 M C -0.265 175.964 176.300 -0.118 0.000 1.455 124 M CA 0.139 55.401 55.300 -0.063 0.000 1.659 124 M CB -0.506 32.231 32.600 0.229 0.000 1.076 124 M HN 0.142 nan 8.290 nan 0.000 0.577 125 S N -1.995 113.466 115.700 -0.398 0.000 2.588 125 S HA 0.405 4.872 4.470 -0.005 0.000 0.275 125 S C 0.381 174.760 174.600 -0.369 0.000 1.130 125 S CA -1.070 57.026 58.200 -0.173 0.000 0.855 125 S CB 1.646 64.855 63.200 0.014 0.000 1.116 125 S HN 0.498 nan 8.310 nan 0.000 0.472 126 E N -0.155 119.997 120.200 -0.079 0.000 2.153 126 E HA 0.034 4.381 4.350 -0.005 0.000 0.194 126 E C -0.655 175.609 176.600 -0.559 0.000 0.988 126 E CA 1.332 57.610 56.400 -0.204 0.000 0.811 126 E CB -0.059 29.633 29.700 -0.013 0.000 0.746 126 E HN 0.575 nan 8.360 nan 0.000 0.466 127 F N -0.787 119.170 119.950 0.013 0.000 2.599 127 F HA 0.425 4.949 4.527 -0.005 0.000 0.311 127 F C -0.425 175.453 175.800 0.130 0.000 1.076 127 F CA -1.435 56.562 58.000 -0.004 0.000 0.937 127 F CB 1.628 40.614 39.000 -0.024 0.000 1.282 127 F HN -0.188 nan 8.300 nan 0.000 0.460 128 F N -1.256 118.816 119.950 0.204 0.000 2.662 128 F HA 0.857 5.381 4.527 -0.005 0.000 0.312 128 F C -0.840 175.060 175.800 0.166 0.000 1.113 128 F CA -1.149 56.959 58.000 0.180 0.000 0.951 128 F CB 1.343 40.479 39.000 0.227 0.000 1.344 128 F HN 0.481 nan 8.300 nan 0.000 0.462 129 T N -0.894 113.875 114.554 0.359 0.000 2.940 129 T HA 0.846 5.193 4.350 -0.005 0.000 0.288 129 T C -0.751 174.186 174.700 0.394 0.000 1.033 129 T CA -0.679 61.561 62.100 0.234 0.000 1.033 129 T CB 1.595 70.557 68.868 0.157 0.000 1.079 129 T HN 0.851 nan 8.240 nan 0.000 0.496 130 S N 1.690 117.560 115.700 0.284 0.000 2.547 130 S HA 0.617 5.084 4.470 -0.005 0.000 0.270 130 S C -2.985 171.737 174.600 0.203 0.000 1.150 130 S CA -1.012 57.374 58.200 0.310 0.000 0.850 130 S CB 1.908 65.353 63.200 0.408 0.000 1.118 130 S HN 0.657 nan 8.310 nan 0.000 0.461 131 P HA 0.141 nan 4.420 nan 0.000 0.268 131 P C 0.637 177.957 177.300 0.033 0.000 1.205 131 P CA 0.033 63.190 63.100 0.095 0.000 0.771 131 P CB 0.413 32.156 31.700 0.072 0.000 0.858 132 E N 4.182 124.367 120.200 -0.024 0.000 2.118 132 E HA -0.281 4.066 4.350 -0.005 0.000 0.195 132 E C 1.433 177.973 176.600 -0.101 0.000 0.992 132 E CA 1.506 57.880 56.400 -0.043 0.000 0.804 132 E CB -0.107 29.566 29.700 -0.045 0.000 0.741 132 E HN 0.448 nan 8.360 nan 0.000 0.458 133 K N -0.624 119.644 120.400 -0.220 0.000 2.280 133 K HA -0.169 4.148 4.320 -0.005 0.000 0.202 133 K C 0.679 177.082 176.600 -0.329 0.000 1.047 133 K CA 1.287 57.379 56.287 -0.326 0.000 0.942 133 K CB -0.178 32.044 32.500 -0.464 0.000 0.739 133 K HN 0.233 nan 8.250 nan 0.000 0.457 134 Y N 1.170 121.480 120.300 0.016 0.000 2.555 134 Y HA 0.374 4.922 4.550 -0.005 0.000 0.259 134 Y C 0.077 175.933 175.900 -0.075 0.000 1.179 134 Y CA -0.712 57.376 58.100 -0.019 0.000 1.230 134 Y CB 0.371 38.883 38.460 0.086 0.000 1.146 134 Y HN -0.101 nan 8.280 nan 0.000 0.526 135 L N 0.888 122.134 121.223 0.038 0.000 2.287 135 L HA 0.501 4.838 4.340 -0.005 0.000 0.287 135 L C -0.704 176.133 176.870 -0.055 0.000 1.022 135 L CA -0.846 53.997 54.840 0.004 0.000 0.814 135 L CB 1.639 43.718 42.059 0.033 0.000 1.217 135 L HN -0.271 nan 8.230 nan 0.000 0.420 136 V N 4.213 124.079 119.914 -0.081 0.000 2.350 136 V HA 0.345 4.462 4.120 -0.005 0.000 0.276 136 V C 0.407 176.491 176.094 -0.017 0.000 1.028 136 V CA -0.712 61.550 62.300 -0.062 0.000 0.860 136 V CB 1.294 33.074 31.823 -0.071 0.000 0.990 136 V HN 0.684 nan 8.190 nan 0.000 0.453 137 R N 4.752 125.241 120.500 -0.019 0.000 2.489 137 R HA 0.468 4.805 4.340 -0.005 0.000 0.287 137 R C -0.099 176.193 176.300 -0.013 0.000 1.053 137 R CA 0.087 56.177 56.100 -0.016 0.000 1.036 137 R CB 0.479 30.767 30.300 -0.019 0.000 0.966 137 R HN 0.825 nan 8.270 nan 0.000 0.432 138 I N -0.237 120.317 120.570 -0.026 0.000 2.846 138 I HA 0.605 4.772 4.170 -0.005 0.000 0.307 138 I C -2.468 173.612 176.117 -0.061 0.000 1.053 138 I CA -3.421 57.850 61.300 -0.048 0.000 1.050 138 I CB 2.099 40.051 38.000 -0.079 0.000 1.239 138 I HN 0.316 nan 8.210 nan 0.000 0.439 139 P HA 0.107 nan 4.420 nan 0.000 0.265 139 P C 0.239 177.495 177.300 -0.074 0.000 1.193 139 P CA -0.097 62.965 63.100 -0.063 0.000 0.765 139 P CB 0.627 32.291 31.700 -0.062 0.000 0.823 140 R N 2.594 123.066 120.500 -0.047 0.000 2.105 140 R HA -0.159 4.178 4.340 -0.005 0.000 0.239 140 R C 1.700 177.973 176.300 -0.045 0.000 1.135 140 R CA 2.192 58.268 56.100 -0.040 0.000 0.967 140 R CB -0.474 29.813 30.300 -0.022 0.000 0.861 140 R HN 0.584 nan 8.270 nan 0.000 0.442 141 S N -0.308 115.368 115.700 -0.041 0.000 2.515 141 S HA -0.094 4.373 4.470 -0.005 0.000 0.231 141 S C 1.387 175.951 174.600 -0.061 0.000 0.987 141 S CA 0.611 58.795 58.200 -0.026 0.000 0.936 141 S CB 0.077 63.279 63.200 0.003 0.000 0.766 141 S HN 0.494 nan 8.310 nan 0.000 0.528 142 Q N 0.389 120.092 119.800 -0.161 0.000 2.403 142 Q HA 0.375 4.712 4.340 -0.005 0.000 0.203 142 Q C 2.147 177.996 176.000 -0.251 0.000 0.932 142 Q CA 0.367 55.955 55.803 -0.358 0.000 0.945 142 Q CB -0.186 28.154 28.738 -0.664 0.000 1.045 142 Q HN 0.736 nan 8.270 nan 0.000 0.511 143 A N 1.637 124.384 122.820 -0.121 0.000 1.883 143 A HA -0.262 4.055 4.320 -0.005 0.000 0.217 143 A C 1.829 179.401 177.584 -0.021 0.000 1.186 143 A CA 1.531 53.531 52.037 -0.061 0.000 0.624 143 A CB -0.272 18.714 19.000 -0.024 0.000 0.822 143 A HN 0.340 nan 8.150 nan 0.000 0.444 144 E N -0.747 119.452 120.200 -0.002 0.000 2.110 144 E HA -0.082 4.265 4.350 -0.005 0.000 0.193 144 E C 0.822 177.456 176.600 0.056 0.000 0.988 144 E CA 0.953 57.386 56.400 0.055 0.000 0.804 144 E CB -0.127 29.606 29.700 0.056 0.000 0.745 144 E HN 0.596 nan 8.360 nan 0.000 0.458 145 L N -0.318 120.858 121.223 -0.078 0.000 3.017 145 L HA 0.258 4.595 4.340 -0.005 0.000 0.255 145 L C 1.679 178.233 176.870 -0.526 0.000 1.247 145 L CA -0.364 54.271 54.840 -0.341 0.000 1.038 145 L CB 0.779 42.806 42.059 -0.054 0.000 1.380 145 L HN 0.107 nan 8.230 nan 0.000 0.548 146 G N 0.689 109.302 108.800 -0.313 0.000 2.509 146 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.218 146 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.218 146 G C 1.266 176.079 174.900 -0.145 0.000 1.124 146 G CA 0.303 45.257 45.100 -0.243 0.000 0.776 146 G HN 0.537 nan 8.290 nan 0.000 0.547 147 F N -0.056 119.894 119.950 -0.001 0.000 2.546 147 F HA 0.240 4.764 4.527 -0.005 0.000 0.298 147 F C 1.816 177.623 175.800 0.011 0.000 1.120 147 F CA 0.157 58.158 58.000 0.003 0.000 1.456 147 F CB -0.335 38.664 39.000 -0.001 0.000 1.088 147 F HN 0.035 nan 8.300 nan 0.000 0.572 148 L N 0.148 121.147 121.223 -0.373 0.000 2.492 148 L HA -0.053 4.284 4.340 -0.005 0.000 0.223 148 L C 2.286 179.130 176.870 -0.045 0.000 1.132 148 L CA -0.044 54.707 54.840 -0.148 0.000 0.850 148 L CB -0.436 41.537 42.059 -0.142 0.000 0.966 148 L HN 0.192 nan 8.230 nan 0.000 0.454 149 I N 0.007 120.534 120.570 -0.072 0.000 2.286 149 I HA -0.244 3.923 4.170 -0.005 0.000 0.248 149 I C 2.610 178.597 176.117 -0.218 0.000 1.115 149 I CA 1.315 62.563 61.300 -0.088 0.000 1.392 149 I CB -0.886 37.084 38.000 -0.049 0.000 1.065 149 I HN 0.379 nan 8.210 nan 0.000 0.418 150 E N 1.599 121.705 120.200 -0.158 0.000 2.017 150 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 150 E C -0.538 175.952 176.600 -0.184 0.000 0.997 150 E CA 1.768 58.011 56.400 -0.262 0.000 0.804 150 E CB -1.070 28.671 29.700 0.068 0.000 0.757 150 E HN 0.254 nan 8.360 nan 0.000 0.448 151 P HA -0.102 nan 4.420 nan 0.000 0.218 151 P C 1.839 179.120 177.300 -0.031 0.000 1.149 151 P CA 1.076 64.178 63.100 0.003 0.000 0.817 151 P CB -0.220 31.514 31.700 0.056 0.000 0.785 152 I N 0.811 121.349 120.570 -0.053 0.000 2.208 152 I HA -0.253 3.914 4.170 -0.005 0.000 0.245 152 I C 2.698 178.763 176.117 -0.086 0.000 1.097 152 I CA 2.101 63.373 61.300 -0.048 0.000 1.363 152 I CB -0.863 37.128 38.000 -0.014 0.000 1.051 152 I HN 0.089 nan 8.210 nan 0.000 0.413 153 S N 1.159 116.738 115.700 -0.202 0.000 2.399 153 S HA -0.139 4.328 4.470 -0.005 0.000 0.231 153 S C 2.051 176.559 174.600 -0.153 0.000 1.022 153 S CA 0.702 58.760 58.200 -0.237 0.000 0.983 153 S CB -0.472 62.313 63.200 -0.690 0.000 0.803 153 S HN 0.269 nan 8.310 nan 0.000 0.480 154 I N 2.607 123.104 120.570 -0.122 0.000 2.163 154 I HA -0.149 4.018 4.170 -0.005 0.000 0.243 154 I C 2.623 178.725 176.117 -0.026 0.000 1.085 154 I CA 1.762 63.024 61.300 -0.064 0.000 1.347 154 I CB -2.117 35.885 38.000 0.003 0.000 1.044 154 I HN 0.376 nan 8.210 nan 0.000 0.408 155 T N 0.606 115.180 114.554 0.034 0.000 2.867 155 T HA -0.106 4.241 4.350 -0.005 0.000 0.268 155 T C 1.763 176.477 174.700 0.024 0.000 1.057 155 T CA 0.858 63.020 62.100 0.103 0.000 1.136 155 T CB -0.070 68.814 68.868 0.027 0.000 0.874 155 T HN 0.306 nan 8.240 nan 0.000 0.466 156 E N 1.378 121.567 120.200 -0.019 0.000 2.085 156 E HA -0.152 4.195 4.350 -0.005 0.000 0.194 156 E C 2.172 178.735 176.600 -0.062 0.000 0.994 156 E CA 1.068 57.471 56.400 0.004 0.000 0.801 156 E CB -0.213 29.535 29.700 0.080 0.000 0.743 156 E HN 0.505 nan 8.360 nan 0.000 0.453 157 K N 0.807 121.025 120.400 -0.303 0.000 2.025 157 K HA -0.085 4.232 4.320 -0.005 0.000 0.207 157 K C 2.199 178.723 176.600 -0.127 0.000 1.049 157 K CA 1.236 57.221 56.287 -0.503 0.000 0.933 157 K CB -0.129 31.897 32.500 -0.789 0.000 0.714 157 K HN 0.042 nan 8.250 nan 0.000 0.438 158 A N 1.644 124.404 122.820 -0.101 0.000 1.908 158 A HA -0.160 4.157 4.320 -0.005 0.000 0.218 158 A C 2.172 179.757 177.584 0.003 0.000 1.181 158 A CA 1.583 53.602 52.037 -0.030 0.000 0.627 158 A CB -0.728 18.286 19.000 0.024 0.000 0.818 158 A HN 0.362 nan 8.150 nan 0.000 0.445 159 L N -1.047 120.130 121.223 -0.077 0.000 2.056 159 L HA -0.196 4.141 4.340 -0.005 0.000 0.207 159 L C 2.663 179.284 176.870 -0.417 0.000 1.078 159 L CA 1.755 56.326 54.840 -0.448 0.000 0.749 159 L CB -0.612 41.147 42.059 -0.500 0.000 0.901 159 L HN 0.603 nan 8.230 nan 0.000 0.433 160 E N -0.264 119.883 120.200 -0.088 0.000 2.058 160 E HA -0.254 4.093 4.350 -0.005 0.000 0.194 160 E C 2.149 178.773 176.600 0.040 0.000 0.997 160 E CA 1.413 57.837 56.400 0.041 0.000 0.801 160 E CB 0.004 29.801 29.700 0.162 0.000 0.746 160 E HN 0.578 nan 8.360 nan 0.000 0.450 161 H N -0.830 118.227 119.070 -0.023 0.000 2.363 161 H HA -0.015 4.538 4.556 -0.005 0.000 0.301 161 H C 2.110 177.446 175.328 0.014 0.000 1.074 161 H CA 0.935 56.987 56.048 0.006 0.000 1.354 161 H CB 0.034 29.793 29.762 -0.005 0.000 1.397 161 H HN 0.289 nan 8.280 nan 0.000 0.516 162 A N 1.303 124.193 122.820 0.117 0.000 1.877 162 A HA -0.204 4.113 4.320 -0.005 0.000 0.216 162 A C 1.983 179.655 177.584 0.146 0.000 1.186 162 A CA 1.431 53.545 52.037 0.129 0.000 0.620 162 A CB -0.861 18.286 19.000 0.245 0.000 0.822 162 A HN 0.322 nan 8.150 nan 0.000 0.443 163 Y N -0.215 120.097 120.300 0.020 0.000 2.242 163 Y HA -0.017 4.530 4.550 -0.005 0.000 0.291 163 Y C 2.949 178.821 175.900 -0.046 0.000 1.137 163 Y CA 0.072 58.168 58.100 -0.007 0.000 1.181 163 Y CB -1.352 37.141 38.460 0.055 0.000 0.989 163 Y HN 0.342 nan 8.280 nan 0.000 0.527 164 A N 0.101 122.990 122.820 0.115 0.000 1.940 164 A HA -0.227 4.090 4.320 -0.005 0.000 0.219 164 A C 2.538 180.129 177.584 0.012 0.000 1.176 164 A CA 2.253 54.310 52.037 0.032 0.000 0.631 164 A CB -1.106 17.875 19.000 -0.033 0.000 0.814 164 A HN 0.480 nan 8.150 nan 0.000 0.446 165 S N -0.716 114.994 115.700 0.015 0.000 2.442 165 S HA -0.118 4.349 4.470 -0.005 0.000 0.236 165 S C 1.524 176.109 174.600 -0.025 0.000 1.007 165 S CA 1.060 59.263 58.200 0.005 0.000 0.965 165 S CB -0.258 62.952 63.200 0.016 0.000 0.773 165 S HN 0.504 nan 8.310 nan 0.000 0.504 166 R N 1.398 121.821 120.500 -0.129 0.000 2.427 166 R HA 0.271 4.609 4.340 -0.005 0.000 0.262 166 R C 1.675 177.800 176.300 -0.291 0.000 0.943 166 R CA 0.723 56.653 56.100 -0.283 0.000 1.081 166 R CB -0.508 29.289 30.300 -0.838 0.000 1.166 166 R HN 0.711 nan 8.270 nan 0.000 0.534 167 S N -0.609 115.030 115.700 -0.101 0.000 2.603 167 S HA 0.100 4.567 4.470 -0.005 0.000 0.220 167 S C 1.646 176.231 174.600 -0.025 0.000 0.967 167 S CA 0.399 58.553 58.200 -0.076 0.000 0.920 167 S CB 0.323 63.512 63.200 -0.019 0.000 0.773 167 S HN 0.212 nan 8.310 nan 0.000 0.529 168 A N 0.723 123.582 122.820 0.065 0.000 2.251 168 A HA 0.553 4.870 4.320 -0.005 0.000 0.209 168 A C 0.437 178.167 177.584 0.242 0.000 1.187 168 A CA -0.335 51.785 52.037 0.138 0.000 0.823 168 A CB -0.509 18.581 19.000 0.150 0.000 0.846 168 A HN 0.790 nan 8.150 nan 0.000 0.486 169 F N -3.430 116.540 119.950 0.033 0.000 2.726 169 F HA 0.649 5.173 4.527 -0.005 0.000 0.324 169 F C -1.618 174.235 175.800 0.088 0.000 1.140 169 F CA -1.656 56.376 58.000 0.053 0.000 0.964 169 F CB 0.641 39.673 39.000 0.053 0.000 1.399 169 F HN -0.238 nan 8.300 nan 0.000 0.491 170 D N 1.737 122.196 120.400 0.098 0.000 2.422 170 D HA 0.095 4.732 4.640 -0.005 0.000 0.227 170 D C -1.613 174.686 176.300 -0.002 0.000 1.190 170 D CA 0.491 54.488 54.000 -0.005 0.000 0.905 170 D CB 0.421 41.262 40.800 0.068 0.000 1.034 170 D HN 0.565 nan 8.370 nan 0.000 0.507 171 W N 2.595 123.605 121.300 -0.483 0.000 2.429 171 W HA 0.328 4.985 4.660 -0.005 0.000 0.314 171 W C -0.849 175.535 176.519 -0.225 0.000 1.062 171 W CA -0.890 56.221 57.345 -0.390 0.000 1.211 171 W CB 1.062 30.112 29.460 -0.683 0.000 1.305 171 W HN 0.052 nan 8.180 nan 0.000 0.476 172 D N 8.159 128.290 120.400 -0.448 0.000 2.375 172 D HA 0.321 4.958 4.640 -0.005 0.000 0.259 172 D C -2.438 173.460 176.300 -0.672 0.000 1.235 172 D CA -1.643 52.031 54.000 -0.543 0.000 0.924 172 D CB 1.349 41.982 40.800 -0.278 0.000 1.143 172 D HN 0.107 nan 8.370 nan 0.000 0.529 173 P HA 0.235 nan 4.420 nan 0.000 0.281 173 P C 0.206 177.275 177.300 -0.384 0.000 1.249 173 P CA -0.393 62.283 63.100 -0.705 0.000 0.810 173 P CB 1.678 32.841 31.700 -0.896 0.000 1.008 174 S N -0.604 115.036 115.700 -0.099 0.000 2.589 174 S HA 0.149 4.617 4.470 -0.005 0.000 0.235 174 S C 0.527 175.251 174.600 0.207 0.000 1.051 174 S CA -0.068 58.132 58.200 -0.001 0.000 0.978 174 S CB -0.306 62.885 63.200 -0.015 0.000 0.929 174 S HN 0.589 nan 8.310 nan 0.000 0.523 175 S N 0.826 116.698 115.700 0.287 0.000 2.521 175 S HA 0.894 5.361 4.470 -0.005 0.000 0.295 175 S C -0.640 174.162 174.600 0.337 0.000 1.098 175 S CA -0.477 57.913 58.200 0.318 0.000 0.999 175 S CB 1.720 65.066 63.200 0.243 0.000 1.034 175 S HN 0.894 nan 8.310 nan 0.000 0.483 176 A N 2.356 125.311 122.820 0.226 0.000 2.414 176 A HA 0.831 5.148 4.320 -0.005 0.000 0.306 176 A C -1.570 176.174 177.584 0.265 0.000 1.054 176 A CA -0.614 51.499 52.037 0.126 0.000 0.724 176 A CB 1.297 20.097 19.000 -0.333 0.000 1.267 176 A HN 1.010 nan 8.150 nan 0.000 0.418 177 F N 2.889 122.845 119.950 0.010 0.000 2.539 177 F HA 0.562 5.086 4.527 -0.006 0.000 0.328 177 F C -1.048 174.717 175.800 -0.059 0.000 1.148 177 F CA -1.396 56.601 58.000 -0.005 0.000 0.940 177 F CB 1.688 40.642 39.000 -0.076 0.000 1.194 177 F HN 0.316 nan 8.300 nan 0.000 0.438 178 V N 7.167 127.096 119.914 0.025 0.000 2.407 178 V HA 0.335 4.452 4.120 -0.005 0.000 0.278 178 V C 0.031 175.930 176.094 -0.325 0.000 1.037 178 V CA -0.667 61.556 62.300 -0.129 0.000 0.900 178 V CB 1.470 33.258 31.823 -0.058 0.000 0.983 178 V HN 0.539 nan 8.190 nan 0.000 0.459 179 L N 5.284 126.284 121.223 -0.372 0.000 2.255 179 L HA 0.814 5.151 4.340 -0.005 0.000 0.289 179 L C 0.659 177.447 176.870 -0.137 0.000 1.046 179 L CA -0.095 54.497 54.840 -0.413 0.000 0.816 179 L CB 0.777 42.527 42.059 -0.514 0.000 1.197 179 L HN 0.918 nan 8.230 nan 0.000 0.427 180 G N 2.759 111.515 108.800 -0.073 0.000 2.885 180 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.685 180 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.685 180 G C -0.490 174.435 174.900 0.042 0.000 1.216 180 G CA -0.606 44.502 45.100 0.014 0.000 0.790 180 G HN 0.780 nan 8.290 nan 0.000 0.631 181 N N 0.745 119.481 118.700 0.059 0.000 2.416 181 N HA 0.368 5.105 4.740 -0.005 0.000 0.267 181 N C 0.850 176.391 175.510 0.051 0.000 1.294 181 N CA 0.417 53.507 53.050 0.068 0.000 0.891 181 N CB 0.815 39.355 38.487 0.088 0.000 1.238 181 N HN 1.022 nan 8.380 nan 0.000 0.508 182 G N 0.441 109.271 108.800 0.050 0.000 2.535 182 G HA2 0.269 4.226 3.960 -0.005 0.000 0.282 182 G HA3 0.269 4.226 3.960 -0.005 0.000 0.282 182 G C 0.932 175.867 174.900 0.058 0.000 1.350 182 G CA 0.055 45.184 45.100 0.049 0.000 1.039 182 G HN 0.220 nan 8.290 nan 0.000 0.509 183 S N -0.868 114.869 115.700 0.061 0.000 2.382 183 S HA -0.151 4.316 4.470 -0.005 0.000 0.228 183 S C 2.285 176.930 174.600 0.076 0.000 1.027 183 S CA 1.337 59.575 58.200 0.064 0.000 0.991 183 S CB -0.366 62.874 63.200 0.068 0.000 0.823 183 S HN 0.358 nan 8.310 nan 0.000 0.469 184 L N 2.686 123.960 121.223 0.084 0.000 2.027 184 L HA 0.206 4.543 4.340 -0.005 0.000 0.206 184 L C 2.543 179.447 176.870 0.056 0.000 1.074 184 L CA 1.991 56.885 54.840 0.090 0.000 0.745 184 L CB -1.447 40.691 42.059 0.132 0.000 0.898 184 L HN 0.380 nan 8.230 nan 0.000 0.433 185 G N -0.493 108.347 108.800 0.067 0.000 2.446 185 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.217 185 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.217 185 G C 1.607 176.505 174.900 -0.004 0.000 1.168 185 G CA 1.157 46.271 45.100 0.023 0.000 0.771 185 G HN 0.422 nan 8.290 nan 0.000 0.551 186 L N -0.273 120.986 121.223 0.059 0.000 2.056 186 L HA 0.042 4.379 4.340 -0.005 0.000 0.207 186 L C 2.922 179.890 176.870 0.164 0.000 1.078 186 L CA 0.408 55.325 54.840 0.128 0.000 0.749 186 L CB -0.411 41.754 42.059 0.176 0.000 0.901 186 L HN 0.177 nan 8.230 nan 0.000 0.433 187 L N -0.600 120.717 121.223 0.157 0.000 2.042 187 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 187 L C 2.640 179.451 176.870 -0.099 0.000 1.076 187 L CA 1.651 56.556 54.840 0.107 0.000 0.749 187 L CB -0.621 41.483 42.059 0.075 0.000 0.893 187 L HN 0.283 nan 8.230 nan 0.000 0.432 188 T N -0.129 114.326 114.554 -0.166 0.000 2.788 188 T HA -0.201 4.146 4.350 -0.005 0.000 0.268 188 T C 1.779 176.317 174.700 -0.269 0.000 1.044 188 T CA 1.176 63.081 62.100 -0.325 0.000 1.139 188 T CB -0.235 68.200 68.868 -0.721 0.000 0.867 188 T HN 0.107 nan 8.240 nan 0.000 0.454 189 L N 1.478 122.578 121.223 -0.205 0.000 2.012 189 L HA -0.024 4.313 4.340 -0.005 0.000 0.210 189 L C 2.629 179.363 176.870 -0.228 0.000 1.073 189 L CA 1.969 56.710 54.840 -0.165 0.000 0.748 189 L CB -1.011 40.997 42.059 -0.085 0.000 0.891 189 L HN 0.239 nan 8.230 nan 0.000 0.431 190 A N -1.030 121.558 122.820 -0.387 0.000 1.902 190 A HA -0.237 4.080 4.320 -0.005 0.000 0.217 190 A C 2.274 179.651 177.584 -0.345 0.000 1.181 190 A CA 2.088 53.783 52.037 -0.570 0.000 0.623 190 A CB -0.554 17.685 19.000 -1.268 0.000 0.818 190 A HN 0.531 nan 8.150 nan 0.000 0.443 191 M N -0.678 118.767 119.600 -0.259 0.000 2.159 191 M HA -0.086 4.391 4.480 -0.005 0.000 0.263 191 M C 1.979 178.235 176.300 -0.074 0.000 1.063 191 M CA 1.272 56.483 55.300 -0.148 0.000 1.110 191 M CB -0.439 32.090 32.600 -0.118 0.000 1.374 191 M HN 0.353 nan 8.290 nan 0.000 0.411 192 L N -0.247 120.927 121.223 -0.081 0.000 2.201 192 L HA -0.178 4.159 4.340 -0.005 0.000 0.212 192 L C 2.507 179.418 176.870 0.068 0.000 1.105 192 L CA 1.001 55.842 54.840 0.002 0.000 0.775 192 L CB -0.568 41.420 42.059 -0.119 0.000 0.913 192 L HN 0.304 nan 8.230 nan 0.000 0.440 193 K N 0.395 120.780 120.400 -0.026 0.000 2.147 193 K HA -0.140 4.177 4.320 -0.005 0.000 0.205 193 K C 1.630 178.231 176.600 0.002 0.000 1.049 193 K CA 1.625 57.904 56.287 -0.013 0.000 0.936 193 K CB 0.169 32.623 32.500 -0.078 0.000 0.722 193 K HN 0.349 nan 8.250 nan 0.000 0.446 194 V N -1.745 118.157 119.914 -0.020 0.000 3.542 194 V HA 0.124 4.241 4.120 -0.005 0.000 0.296 194 V C 0.336 176.439 176.094 0.016 0.000 1.364 194 V CA -0.425 61.866 62.300 -0.016 0.000 1.118 194 V CB -0.174 31.618 31.823 -0.052 0.000 0.972 194 V HN 0.098 nan 8.190 nan 0.000 0.430 195 D N 1.648 122.091 120.400 0.070 0.000 2.443 195 D HA -0.038 4.599 4.640 -0.005 0.000 0.239 195 D C 0.429 176.739 176.300 0.017 0.000 1.136 195 D CA 0.314 54.375 54.000 0.103 0.000 0.879 195 D CB 1.404 42.366 40.800 0.270 0.000 1.195 195 D HN 0.253 nan 8.370 nan 0.000 0.443 196 D N 2.746 123.141 120.400 -0.009 0.000 2.263 196 D HA -0.135 4.502 4.640 -0.005 0.000 0.208 196 D C 1.529 177.720 176.300 -0.182 0.000 0.971 196 D CA 0.732 54.688 54.000 -0.074 0.000 0.867 196 D CB 0.294 41.063 40.800 -0.051 0.000 0.929 196 D HN 0.399 nan 8.370 nan 0.000 0.492 197 K N 0.126 120.355 120.400 -0.284 0.000 2.360 197 K HA -0.030 4.287 4.320 -0.005 0.000 0.201 197 K C 1.060 177.297 176.600 -0.606 0.000 1.046 197 K CA 0.685 56.641 56.287 -0.553 0.000 0.945 197 K CB -0.141 31.835 32.500 -0.873 0.000 0.750 197 K HN 0.196 nan 8.250 nan 0.000 0.464 198 G N 1.935 110.476 108.800 -0.433 0.000 2.417 198 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.291 198 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.291 198 G C -0.618 174.086 174.900 -0.325 0.000 1.094 198 G CA -0.261 44.663 45.100 -0.293 0.000 1.146 198 G HN 0.238 nan 8.290 nan 0.000 0.519 199 Y N -0.297 119.960 120.300 -0.073 0.000 2.442 199 Y HA 0.356 4.903 4.550 -0.005 0.000 0.330 199 Y C 1.637 177.517 175.900 -0.033 0.000 1.129 199 Y CA 0.266 58.341 58.100 -0.041 0.000 1.365 199 Y CB 0.860 39.327 38.460 0.011 0.000 1.233 199 Y HN 0.456 nan 8.280 nan 0.000 0.529 200 E N 1.490 121.757 120.200 0.113 0.000 2.166 200 E HA 0.027 4.374 4.350 -0.005 0.000 0.192 200 E C -0.445 176.183 176.600 0.047 0.000 0.967 200 E CA 0.356 56.787 56.400 0.052 0.000 0.840 200 E CB 0.261 29.974 29.700 0.022 0.000 0.795 200 E HN 0.658 nan 8.360 nan 0.000 0.470 201 N N 0.619 119.370 118.700 0.084 0.000 2.399 201 N HA 0.352 5.089 4.740 -0.005 0.000 0.280 201 N C -1.391 174.114 175.510 -0.009 0.000 1.008 201 N CA -0.272 52.778 53.050 -0.000 0.000 0.894 201 N CB 1.912 40.456 38.487 0.095 0.000 1.273 201 N HN -0.110 nan 8.380 nan 0.000 0.486 202 L N 2.534 123.634 121.223 -0.205 0.000 2.334 202 L HA 0.604 4.941 4.340 -0.005 0.000 0.276 202 L C -1.151 175.485 176.870 -0.389 0.000 1.014 202 L CA -0.861 53.899 54.840 -0.133 0.000 0.815 202 L CB 0.888 42.904 42.059 -0.073 0.000 1.268 202 L HN 0.474 nan 8.230 nan 0.000 0.428 203 Y N 0.753 121.055 120.300 0.004 0.000 2.524 203 Y HA 0.549 5.096 4.550 -0.004 0.000 0.347 203 Y C -0.451 175.575 175.900 0.210 0.000 1.005 203 Y CA -0.776 57.320 58.100 -0.007 0.000 1.025 203 Y CB 2.189 40.480 38.460 -0.281 0.000 1.275 203 Y HN 0.497 nan 8.280 nan 0.000 0.460 204 C N 3.815 123.322 119.300 0.344 0.000 2.551 204 C HA 0.698 5.155 4.460 -0.005 0.000 0.332 204 C C -1.314 173.839 174.990 0.270 0.000 1.139 204 C CA -0.795 58.389 59.018 0.276 0.000 1.328 204 C CB -0.005 27.841 27.740 0.178 0.000 1.903 204 C HN 0.850 nan 8.230 nan 0.000 0.459 205 L N 5.964 127.277 121.223 0.151 0.000 2.312 205 L HA 0.885 5.222 4.340 -0.005 0.000 0.281 205 L C 0.452 177.378 176.870 0.094 0.000 1.070 205 L CA 1.113 55.993 54.840 0.066 0.000 0.805 205 L CB 1.235 43.212 42.059 -0.136 0.000 1.174 205 L HN 0.947 nan 8.230 nan 0.000 0.434 206 G N 3.553 112.445 108.800 0.154 0.000 2.749 206 G HA2 0.552 4.509 3.960 -0.005 0.000 0.300 206 G HA3 0.552 4.509 3.960 -0.005 0.000 0.300 206 G C -1.289 173.733 174.900 0.204 0.000 1.352 206 G CA -0.709 44.538 45.100 0.247 0.000 0.789 206 G HN 0.676 nan 8.290 nan 0.000 0.509 207 R N 0.007 120.624 120.500 0.196 0.000 2.648 207 R HA 0.419 4.756 4.340 -0.005 0.000 0.341 207 R C -0.558 175.825 176.300 0.139 0.000 1.154 207 R CA -0.769 55.416 56.100 0.141 0.000 1.228 207 R CB 0.627 30.952 30.300 0.043 0.000 1.311 207 R HN 0.201 nan 8.270 nan 0.000 0.659 208 R N 0.791 121.416 120.500 0.208 0.000 2.664 208 R HA 0.357 4.694 4.340 -0.005 0.000 0.286 208 R C -0.758 175.599 176.300 0.096 0.000 0.967 208 R CA -0.818 55.334 56.100 0.087 0.000 0.933 208 R CB 1.340 31.633 30.300 -0.011 0.000 1.146 208 R HN 0.240 nan 8.270 nan 0.000 0.468 209 D N 2.150 122.578 120.400 0.046 0.000 2.256 209 D HA 0.200 4.837 4.640 -0.005 0.000 0.250 209 D C 0.314 176.612 176.300 -0.002 0.000 1.093 209 D CA -0.323 53.701 54.000 0.040 0.000 0.882 209 D CB 1.313 42.131 40.800 0.030 0.000 1.185 209 D HN 0.064 nan 8.370 nan 0.000 0.437 210 R N 1.832 122.331 120.500 -0.001 0.000 2.643 210 R HA 0.238 4.575 4.340 -0.005 0.000 0.270 210 R C -1.735 174.558 176.300 -0.012 0.000 1.061 210 R CA -0.904 55.181 56.100 -0.025 0.000 1.107 210 R CB -0.084 30.209 30.300 -0.011 0.000 0.999 210 R HN 0.285 nan 8.270 nan 0.000 0.460 211 P HA 0.155 nan 4.420 nan 0.000 0.284 211 P C -1.221 176.053 177.300 -0.043 0.000 1.253 211 P CA -0.122 62.958 63.100 -0.033 0.000 0.800 211 P CB 1.023 32.708 31.700 -0.024 0.000 0.961 212 D N 2.757 123.118 120.400 -0.065 0.000 2.937 212 D HA 0.115 4.752 4.640 -0.005 0.000 0.215 212 D C -2.241 174.015 176.300 -0.073 0.000 1.274 212 D CA -1.590 52.367 54.000 -0.072 0.000 0.869 212 D CB 2.726 43.465 40.800 -0.102 0.000 1.675 212 D HN 0.040 nan 8.370 nan 0.000 0.538 213 P HA -0.072 nan 4.420 nan 0.000 0.225 213 P C 1.322 178.608 177.300 -0.024 0.000 1.156 213 P CA 0.958 64.041 63.100 -0.029 0.000 0.787 213 P CB 0.096 31.786 31.700 -0.017 0.000 0.802 214 T N -2.417 112.110 114.554 -0.044 0.000 2.857 214 T HA -0.035 4.312 4.350 -0.005 0.000 0.266 214 T C 2.015 176.674 174.700 -0.069 0.000 1.048 214 T CA 0.602 62.683 62.100 -0.032 0.000 1.139 214 T CB -1.198 67.655 68.868 -0.025 0.000 0.874 214 T HN -0.005 nan 8.240 nan 0.000 0.455 215 I N 1.933 122.391 120.570 -0.186 0.000 2.226 215 I HA -0.159 4.008 4.170 -0.005 0.000 0.245 215 I C 2.387 178.437 176.117 -0.111 0.000 1.100 215 I CA 1.595 62.721 61.300 -0.291 0.000 1.374 215 I CB -0.464 37.257 38.000 -0.465 0.000 1.057 215 I HN 0.190 nan 8.210 nan 0.000 0.413 216 D N 1.037 121.398 120.400 -0.064 0.000 2.123 216 D HA -0.157 4.480 4.640 -0.005 0.000 0.196 216 D C 2.237 178.569 176.300 0.054 0.000 0.992 216 D CA 1.393 55.383 54.000 -0.018 0.000 0.833 216 D CB -0.216 40.575 40.800 -0.014 0.000 0.954 216 D HN 0.353 nan 8.370 nan 0.000 0.455 217 I N 0.535 121.175 120.570 0.117 0.000 2.179 217 I HA -0.222 3.945 4.170 -0.005 0.000 0.242 217 I C 2.367 178.644 176.117 0.267 0.000 1.088 217 I CA 0.659 62.129 61.300 0.283 0.000 1.357 217 I CB -0.116 38.041 38.000 0.261 0.000 1.051 217 I HN -0.052 nan 8.210 nan 0.000 0.409 218 I N 0.588 121.247 120.570 0.148 0.000 2.163 218 I HA -0.305 3.862 4.170 -0.005 0.000 0.243 218 I C 2.424 178.598 176.117 0.095 0.000 1.085 218 I CA 1.657 63.030 61.300 0.121 0.000 1.347 218 I CB -0.378 37.688 38.000 0.111 0.000 1.044 218 I HN 0.249 nan 8.210 nan 0.000 0.408 219 E N 0.101 120.338 120.200 0.061 0.000 2.152 219 E HA -0.233 4.114 4.350 -0.005 0.000 0.192 219 E C 1.968 178.569 176.600 0.002 0.000 0.983 219 E CA 0.786 57.200 56.400 0.024 0.000 0.818 219 E CB -0.025 29.678 29.700 0.004 0.000 0.758 219 E HN 0.330 nan 8.360 nan 0.000 0.467 220 E N 1.083 121.284 120.200 0.002 0.000 2.204 220 E HA -0.100 4.247 4.350 -0.005 0.000 0.194 220 E C 1.613 178.240 176.600 0.044 0.000 0.989 220 E CA 0.614 56.940 56.400 -0.124 0.000 0.824 220 E CB -0.026 29.442 29.700 -0.386 0.000 0.756 220 E HN 0.179 nan 8.360 nan 0.000 0.477 221 L N 0.458 121.828 121.223 0.247 0.000 2.610 221 L HA -0.006 4.331 4.340 -0.005 0.000 0.232 221 L C -0.003 176.913 176.870 0.076 0.000 1.149 221 L CA 0.386 55.364 54.840 0.230 0.000 0.872 221 L CB -0.076 42.077 42.059 0.157 0.000 0.992 221 L HN 0.093 nan 8.230 nan 0.000 0.447 222 D N -0.854 119.564 120.400 0.030 0.000 2.981 222 D HA -0.149 4.488 4.640 -0.005 0.000 0.223 222 D C 0.384 176.650 176.300 -0.056 0.000 1.151 222 D CA 0.959 54.948 54.000 -0.018 0.000 0.827 222 D CB -0.926 39.863 40.800 -0.019 0.000 1.101 222 D HN 0.392 nan 8.370 nan 0.000 0.426 223 A N -0.319 122.472 122.820 -0.048 0.000 2.269 223 A HA 0.672 4.989 4.320 -0.005 0.000 0.319 223 A C 0.541 178.055 177.584 -0.116 0.000 1.110 223 A CA -0.133 51.837 52.037 -0.112 0.000 0.847 223 A CB 1.049 20.019 19.000 -0.050 0.000 1.161 223 A HN -0.002 nan 8.150 nan 0.000 0.497 224 T N 1.327 115.736 114.554 -0.240 0.000 2.767 224 T HA 0.365 4.712 4.350 -0.005 0.000 0.288 224 T C -0.766 173.929 174.700 -0.008 0.000 0.963 224 T CA 0.247 62.250 62.100 -0.162 0.000 1.019 224 T CB 0.190 68.851 68.868 -0.345 0.000 0.923 224 T HN 0.424 nan 8.240 nan 0.000 0.468 225 Y N 4.588 124.867 120.300 -0.035 0.000 2.359 225 Y HA 0.451 4.999 4.550 -0.005 0.000 0.334 225 Y C -0.728 175.185 175.900 0.022 0.000 1.058 225 Y CA -0.919 57.191 58.100 0.017 0.000 1.244 225 Y CB 0.358 38.837 38.460 0.032 0.000 1.187 225 Y HN 0.345 nan 8.280 nan 0.000 0.510 226 V N 6.987 126.606 119.914 -0.491 0.000 2.384 226 V HA 0.176 4.293 4.120 -0.005 0.000 0.287 226 V C -0.482 175.205 176.094 -0.679 0.000 1.020 226 V CA -1.034 60.989 62.300 -0.460 0.000 0.850 226 V CB 1.402 33.115 31.823 -0.184 0.000 0.987 226 V HN 0.701 nan 8.190 nan 0.000 0.436 227 D N 3.305 123.350 120.400 -0.593 0.000 2.316 227 D HA 0.133 4.770 4.640 -0.005 0.000 0.245 227 D C 1.365 177.610 176.300 -0.092 0.000 1.171 227 D CA 0.200 53.993 54.000 -0.344 0.000 0.856 227 D CB 1.865 42.577 40.800 -0.147 0.000 1.090 227 D HN 0.614 nan 8.370 nan 0.000 0.476 228 S N 4.022 119.706 115.700 -0.027 0.000 2.447 228 S HA -0.137 4.330 4.470 -0.005 0.000 0.233 228 S C 1.613 176.240 174.600 0.045 0.000 1.006 228 S CA 0.494 58.717 58.200 0.038 0.000 0.957 228 S CB -0.015 63.232 63.200 0.078 0.000 0.773 228 S HN 0.504 nan 8.310 nan 0.000 0.507 229 R N 0.901 121.420 120.500 0.031 0.000 2.148 229 R HA 0.062 4.399 4.340 -0.005 0.000 0.227 229 R C 2.615 178.937 176.300 0.036 0.000 1.103 229 R CA 1.539 57.659 56.100 0.033 0.000 0.983 229 R CB -0.210 30.110 30.300 0.033 0.000 0.874 229 R HN 0.602 nan 8.270 nan 0.000 0.451 230 Q N -0.703 119.116 119.800 0.031 0.000 2.200 230 Q HA 0.061 4.398 4.340 -0.005 0.000 0.197 230 Q C 0.038 176.061 176.000 0.037 0.000 0.953 230 Q CA 0.857 56.678 55.803 0.031 0.000 0.851 230 Q CB 0.819 29.574 28.738 0.029 0.000 0.938 230 Q HN 0.065 nan 8.270 nan 0.000 0.488 231 T N 2.981 117.564 114.554 0.048 0.000 2.991 231 T HA 0.349 4.696 4.350 -0.005 0.000 0.347 231 T C -2.631 172.120 174.700 0.086 0.000 1.122 231 T CA -1.353 60.788 62.100 0.069 0.000 1.062 231 T CB 1.553 70.491 68.868 0.117 0.000 1.043 231 T HN -0.058 nan 8.240 nan 0.000 0.491 232 P HA 0.162 nan 4.420 nan 0.000 0.272 232 P C 1.257 178.631 177.300 0.124 0.000 1.230 232 P CA -0.466 62.702 63.100 0.113 0.000 0.788 232 P CB 0.693 32.458 31.700 0.107 0.000 0.949 233 V N 1.770 121.768 119.914 0.139 0.000 2.282 233 V HA -0.289 3.828 4.120 -0.005 0.000 0.249 233 V C 2.208 178.384 176.094 0.137 0.000 1.057 233 V CA 2.504 64.896 62.300 0.153 0.000 1.032 233 V CB -1.423 30.450 31.823 0.083 0.000 0.645 233 V HN 0.742 nan 8.190 nan 0.000 0.447 234 E N -0.263 120.008 120.200 0.119 0.000 2.333 234 E HA -0.245 4.102 4.350 -0.005 0.000 0.198 234 E C 1.160 177.805 176.600 0.075 0.000 1.007 234 E CA 1.537 57.998 56.400 0.102 0.000 0.845 234 E CB -0.274 29.491 29.700 0.109 0.000 0.766 234 E HN 0.555 nan 8.360 nan 0.000 0.507 235 D N 0.552 120.994 120.400 0.069 0.000 2.367 235 D HA 0.030 4.667 4.640 -0.005 0.000 0.207 235 D C 1.916 178.229 176.300 0.023 0.000 1.034 235 D CA 0.108 54.132 54.000 0.041 0.000 0.861 235 D CB 0.478 41.301 40.800 0.038 0.000 0.943 235 D HN 0.052 nan 8.370 nan 0.000 0.515 236 V N 1.984 121.921 119.914 0.038 0.000 2.324 236 V HA -0.205 3.912 4.120 -0.005 0.000 0.250 236 V C -0.668 175.404 176.094 -0.038 0.000 1.060 236 V CA 1.809 64.117 62.300 0.013 0.000 1.042 236 V CB -1.343 30.420 31.823 -0.099 0.000 0.650 236 V HN 0.175 nan 8.190 nan 0.000 0.450 237 P HA -0.100 nan 4.420 nan 0.000 0.220 237 P C 1.101 178.371 177.300 -0.050 0.000 1.148 237 P CA 1.343 64.412 63.100 -0.052 0.000 0.803 237 P CB -0.043 31.642 31.700 -0.026 0.000 0.782 238 D N -1.136 119.236 120.400 -0.048 0.000 2.149 238 D HA -0.059 4.578 4.640 -0.005 0.000 0.201 238 D C 1.952 178.181 176.300 -0.118 0.000 0.972 238 D CA 1.030 54.993 54.000 -0.061 0.000 0.835 238 D CB -0.364 40.410 40.800 -0.043 0.000 0.966 238 D HN 0.036 nan 8.370 nan 0.000 0.476 239 V N -0.202 119.601 119.914 -0.185 0.000 2.446 239 V HA -0.113 4.004 4.120 -0.005 0.000 0.244 239 V C 1.464 177.220 176.094 -0.563 0.000 1.039 239 V CA 1.264 63.319 62.300 -0.408 0.000 1.045 239 V CB -0.280 31.216 31.823 -0.546 0.000 0.681 239 V HN 0.117 nan 8.190 nan 0.000 0.459 240 Y N 0.569 120.795 120.300 -0.124 0.000 2.917 240 Y HA 0.428 4.975 4.550 -0.006 0.000 0.177 240 Y C 0.892 176.707 175.900 -0.141 0.000 0.935 240 Y CA -0.191 57.827 58.100 -0.136 0.000 1.653 240 Y CB 0.217 38.499 38.460 -0.296 0.000 1.223 240 Y HN 0.244 nan 8.280 nan 0.000 0.443 241 E N -0.397 119.765 120.200 -0.064 0.000 2.429 241 E HA 0.285 4.632 4.350 -0.005 0.000 0.280 241 E C -1.768 174.749 176.600 -0.138 0.000 1.068 241 E CA -1.060 55.294 56.400 -0.077 0.000 0.837 241 E CB 1.086 30.777 29.700 -0.015 0.000 1.357 241 E HN 0.203 nan 8.360 nan 0.000 0.455 242 Q N 0.795 120.554 119.800 -0.068 0.000 2.352 242 Q HA 0.266 4.603 4.340 -0.005 0.000 0.260 242 Q C -0.383 175.603 176.000 -0.024 0.000 0.976 242 Q CA -0.036 55.739 55.803 -0.046 0.000 0.881 242 Q CB 0.760 29.487 28.738 -0.019 0.000 1.235 242 Q HN 0.363 nan 8.270 nan 0.000 0.419 243 M N 2.290 121.895 119.600 0.009 0.000 2.205 243 M HA 0.166 4.643 4.480 -0.005 0.000 0.344 243 M C 0.099 176.522 176.300 0.205 0.000 1.085 243 M CA -0.310 55.040 55.300 0.084 0.000 1.001 243 M CB 1.272 33.928 32.600 0.093 0.000 1.626 243 M HN 0.591 nan 8.290 nan 0.000 0.442 244 D N 1.691 122.266 120.400 0.291 0.000 2.149 244 D HA -0.022 4.615 4.640 -0.005 0.000 0.201 244 D C -0.266 176.446 176.300 0.687 0.000 0.972 244 D CA 1.491 55.765 54.000 0.457 0.000 0.835 244 D CB 0.347 41.374 40.800 0.378 0.000 0.966 244 D HN 0.414 nan 8.370 nan 0.000 0.476 245 F N 0.713 120.909 119.950 0.410 0.000 2.547 245 F HA 0.449 4.974 4.527 -0.004 0.000 0.316 245 F C -1.262 174.691 175.800 0.255 0.000 1.121 245 F CA -1.097 57.145 58.000 0.402 0.000 0.911 245 F CB 1.201 40.492 39.000 0.485 0.000 1.179 245 F HN -0.332 nan 8.300 nan 0.000 0.443 246 I N 6.220 126.515 120.570 -0.458 0.000 2.509 246 I HA 0.289 4.456 4.170 -0.005 0.000 0.293 246 I C -1.709 173.959 176.117 -0.749 0.000 1.020 246 I CA -1.105 59.928 61.300 -0.445 0.000 1.088 246 I CB 2.155 40.053 38.000 -0.170 0.000 1.267 246 I HN 0.568 nan 8.210 nan 0.000 0.430 247 Y N 5.924 125.831 120.300 -0.654 0.000 2.338 247 Y HA 0.309 4.856 4.550 -0.005 0.000 0.328 247 Y C -0.315 175.406 175.900 -0.298 0.000 0.965 247 Y CA -0.626 57.203 58.100 -0.451 0.000 1.208 247 Y CB 1.103 39.384 38.460 -0.297 0.000 1.132 247 Y HN 0.461 nan 8.280 nan 0.000 0.469 248 E N 5.113 125.133 120.200 -0.299 0.000 2.115 248 E HA 0.536 4.883 4.350 -0.005 0.000 0.282 248 E C -1.126 175.380 176.600 -0.157 0.000 0.987 248 E CA -0.148 56.133 56.400 -0.198 0.000 0.797 248 E CB 1.270 30.867 29.700 -0.172 0.000 1.086 248 E HN 0.807 nan 8.360 nan 0.000 0.397 249 A N 3.576 126.390 122.820 -0.010 0.000 2.663 249 A HA 0.152 4.469 4.320 -0.005 0.000 0.273 249 A C 0.786 178.398 177.584 0.047 0.000 0.932 249 A CA 0.135 52.202 52.037 0.050 0.000 1.055 249 A CB -0.113 19.010 19.000 0.204 0.000 1.206 249 A HN 0.607 nan 8.150 nan 0.000 0.485 250 T N -5.012 109.573 114.554 0.052 0.000 3.000 250 T HA 0.392 4.739 4.350 -0.005 0.000 0.248 250 T C 1.595 176.324 174.700 0.047 0.000 1.034 250 T CA 1.096 63.245 62.100 0.082 0.000 1.060 250 T CB 0.037 69.041 68.868 0.228 0.000 0.983 250 T HN 1.744 nan 8.240 nan 0.000 0.482 251 G N 1.428 110.243 108.800 0.026 0.000 2.155 251 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.257 251 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.257 251 G C -0.197 174.707 174.900 0.007 0.000 0.983 251 G CA 0.175 45.273 45.100 -0.004 0.000 0.676 251 G HN 0.639 nan 8.290 nan 0.000 0.528 252 F N 1.627 121.437 119.950 -0.233 0.000 2.350 252 F HA 0.605 5.128 4.527 -0.007 0.000 0.365 252 F C -1.006 174.524 175.800 -0.450 0.000 1.122 252 F CA -3.056 54.667 58.000 -0.462 0.000 1.139 252 F CB 1.771 40.353 39.000 -0.695 0.000 1.220 252 F HN -0.125 nan 8.300 nan 0.000 0.499 253 P HA -0.185 nan 4.420 nan 0.000 0.219 253 P C 1.469 178.463 177.300 -0.510 0.000 1.146 253 P CA 1.358 64.201 63.100 -0.428 0.000 0.808 253 P CB 0.150 31.741 31.700 -0.182 0.000 0.779 254 K N -0.565 119.125 120.400 -1.183 0.000 2.103 254 K HA -0.215 4.102 4.320 -0.005 0.000 0.207 254 K C 1.884 178.249 176.600 -0.391 0.000 1.048 254 K CA 1.473 57.183 56.287 -0.961 0.000 0.930 254 K CB -0.441 31.110 32.500 -1.583 0.000 0.716 254 K HN 0.284 nan 8.250 nan 0.000 0.444 255 H N -0.992 117.836 119.070 -0.404 0.000 2.389 255 H HA -0.046 4.508 4.556 -0.004 0.000 0.299 255 H C 2.037 177.306 175.328 -0.099 0.000 1.081 255 H CA 0.540 56.492 56.048 -0.159 0.000 1.345 255 H CB 0.082 29.785 29.762 -0.099 0.000 1.393 255 H HN 0.366 nan 8.280 nan 0.000 0.520 256 A N 1.254 124.081 122.820 0.011 0.000 1.908 256 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 256 A C 2.218 179.860 177.584 0.097 0.000 1.181 256 A CA 1.401 53.452 52.037 0.024 0.000 0.627 256 A CB -0.281 18.712 19.000 -0.012 0.000 0.818 256 A HN 0.257 nan 8.150 nan 0.000 0.445 257 I N -0.781 119.856 120.570 0.110 0.000 2.339 257 I HA -0.147 4.020 4.170 -0.005 0.000 0.245 257 I C 2.470 178.745 176.117 0.263 0.000 1.096 257 I CA 1.142 62.560 61.300 0.197 0.000 1.408 257 I CB -1.567 36.541 38.000 0.179 0.000 1.092 257 I HN 0.448 nan 8.210 nan 0.000 0.423 258 Q N 0.774 120.690 119.800 0.193 0.000 2.291 258 Q HA -0.131 4.206 4.340 -0.005 0.000 0.205 258 Q C 2.325 178.413 176.000 0.146 0.000 0.970 258 Q CA 1.624 57.535 55.803 0.179 0.000 0.876 258 Q CB -0.007 28.820 28.738 0.148 0.000 0.935 258 Q HN 0.594 nan 8.270 nan 0.000 0.455 259 S N -0.147 115.622 115.700 0.116 0.000 2.387 259 S HA -0.154 4.313 4.470 -0.005 0.000 0.230 259 S C 2.007 176.659 174.600 0.085 0.000 1.035 259 S CA 1.340 59.584 58.200 0.072 0.000 1.014 259 S CB -0.709 62.504 63.200 0.021 0.000 0.836 259 S HN 0.166 nan 8.310 nan 0.000 0.466 260 V N 1.981 121.958 119.914 0.106 0.000 2.469 260 V HA -0.178 3.939 4.120 -0.005 0.000 0.251 260 V C 2.944 179.073 176.094 0.059 0.000 1.064 260 V CA 1.962 64.290 62.300 0.046 0.000 1.066 260 V CB -0.824 30.972 31.823 -0.045 0.000 0.667 260 V HN 0.502 nan 8.190 nan 0.000 0.461 261 Q N -0.250 119.608 119.800 0.097 0.000 2.172 261 Q HA 0.023 4.360 4.340 -0.005 0.000 0.200 261 Q C 2.314 178.357 176.000 0.072 0.000 0.964 261 Q CA 1.622 57.479 55.803 0.089 0.000 0.855 261 Q CB -0.535 28.268 28.738 0.108 0.000 0.918 261 Q HN 0.660 nan 8.270 nan 0.000 0.444 262 A N 0.201 123.071 122.820 0.083 0.000 2.123 262 A HA 0.097 4.415 4.320 -0.005 0.000 0.214 262 A C 1.110 178.733 177.584 0.065 0.000 1.152 262 A CA -0.053 52.030 52.037 0.076 0.000 0.728 262 A CB -0.180 18.904 19.000 0.141 0.000 0.814 262 A HN 0.230 nan 8.150 nan 0.000 0.464 263 L N 0.743 122.009 121.223 0.072 0.000 2.456 263 L HA 0.306 4.643 4.340 -0.005 0.000 0.272 263 L C 0.955 177.856 176.870 0.052 0.000 1.189 263 L CA -0.547 54.343 54.840 0.082 0.000 0.846 263 L CB 0.812 42.920 42.059 0.082 0.000 1.111 263 L HN 0.344 nan 8.230 nan 0.000 0.475 264 A N 5.591 128.459 122.820 0.079 0.000 2.366 264 A HA 0.420 4.737 4.320 -0.005 0.000 0.249 264 A C -2.260 175.340 177.584 0.026 0.000 1.084 264 A CA -1.197 50.864 52.037 0.041 0.000 0.794 264 A CB -0.383 18.676 19.000 0.099 0.000 1.034 264 A HN 0.474 nan 8.150 nan 0.000 0.491 265 P HA 0.056 nan 4.420 nan 0.000 0.264 265 P C -0.157 177.208 177.300 0.109 0.000 1.183 265 P CA 0.621 63.681 63.100 -0.067 0.000 0.763 265 P CB 0.190 31.793 31.700 -0.162 0.000 0.807 266 N N -0.956 117.806 118.700 0.103 0.000 2.909 266 N HA -0.130 4.607 4.740 -0.005 0.000 0.242 266 N C 0.634 176.282 175.510 0.229 0.000 0.975 266 N CA 1.550 54.674 53.050 0.124 0.000 0.921 266 N CB -2.008 36.587 38.487 0.181 0.000 1.112 266 N HN 0.620 nan 8.380 nan 0.000 0.581 267 G N -0.114 108.829 108.800 0.238 0.000 2.580 267 G HA2 0.557 4.514 3.960 -0.005 0.000 0.278 267 G HA3 0.557 4.514 3.960 -0.005 0.000 0.278 267 G C -0.335 174.651 174.900 0.145 0.000 1.212 267 G CA 0.136 45.423 45.100 0.311 0.000 0.939 267 G HN 0.287 nan 8.290 nan 0.000 0.513 268 V N -0.506 119.538 119.914 0.217 0.000 2.789 268 V HA 0.851 4.968 4.120 -0.005 0.000 0.311 268 V C 0.212 176.424 176.094 0.196 0.000 1.073 268 V CA -0.105 62.291 62.300 0.161 0.000 0.921 268 V CB 1.970 33.857 31.823 0.106 0.000 1.009 268 V HN 1.144 nan 8.190 nan 0.000 0.426 269 G N 4.263 113.106 108.800 0.071 0.000 2.417 269 G HA2 0.738 4.695 3.960 -0.005 0.000 0.320 269 G HA3 0.738 4.695 3.960 -0.005 0.000 0.320 269 G C -0.520 174.353 174.900 -0.045 0.000 1.204 269 G CA -0.107 44.965 45.100 -0.048 0.000 0.923 269 G HN 1.403 nan 8.290 nan 0.000 0.466 270 A N 2.758 125.490 122.820 -0.148 0.000 2.276 270 A HA 0.748 5.065 4.320 -0.005 0.000 0.316 270 A C -0.211 177.195 177.584 -0.296 0.000 1.229 270 A CA -0.510 51.439 52.037 -0.147 0.000 0.851 270 A CB 0.627 19.591 19.000 -0.059 0.000 1.165 270 A HN 0.673 nan 8.150 nan 0.000 0.513 271 L N 3.544 124.628 121.223 -0.231 0.000 2.305 271 L HA 0.369 4.706 4.340 -0.005 0.000 0.284 271 L C 0.073 176.787 176.870 -0.260 0.000 1.013 271 L CA -0.552 54.152 54.840 -0.226 0.000 0.819 271 L CB 1.428 43.414 42.059 -0.123 0.000 1.227 271 L HN 0.622 nan 8.230 nan 0.000 0.417 272 L N 1.911 122.953 121.223 -0.303 0.000 2.840 272 L HA 0.284 4.621 4.340 -0.005 0.000 0.249 272 L C 1.223 178.002 176.870 -0.151 0.000 1.119 272 L CA 0.406 55.095 54.840 -0.252 0.000 0.930 272 L CB 0.284 42.141 42.059 -0.336 0.000 1.295 272 L HN 0.667 nan 8.230 nan 0.000 0.534 273 G N 0.785 109.509 108.800 -0.126 0.000 2.441 273 G HA2 0.311 4.268 3.960 -0.005 0.000 0.243 273 G HA3 0.311 4.268 3.960 -0.005 0.000 0.243 273 G C -0.248 174.598 174.900 -0.091 0.000 1.281 273 G CA -0.103 44.947 45.100 -0.082 0.000 0.854 273 G HN -0.088 nan 8.290 nan 0.000 0.560 274 V N 5.747 125.598 119.914 -0.105 0.000 2.353 274 V HA 0.242 4.359 4.120 -0.005 0.000 0.264 274 V C -1.316 174.731 176.094 -0.079 0.000 1.049 274 V CA -1.054 61.162 62.300 -0.139 0.000 0.896 274 V CB 0.805 32.448 31.823 -0.300 0.000 1.025 274 V HN 0.719 nan 8.190 nan 0.000 0.475 275 P HA 0.425 nan 4.420 nan 0.000 0.282 275 P C -0.316 176.999 177.300 0.025 0.000 1.259 275 P CA -0.391 62.700 63.100 -0.014 0.000 0.826 275 P CB 1.393 33.083 31.700 -0.017 0.000 1.064 276 S N 0.106 115.837 115.700 0.051 0.000 2.652 276 S HA 0.195 4.662 4.470 -0.005 0.000 0.270 276 S C -0.007 174.684 174.600 0.151 0.000 1.243 276 S CA -0.601 57.661 58.200 0.104 0.000 0.999 276 S CB 0.258 63.536 63.200 0.131 0.000 0.973 276 S HN 0.439 nan 8.310 nan 0.000 0.544 277 D N 0.235 120.735 120.400 0.166 0.000 2.443 277 D HA 0.206 4.843 4.640 -0.005 0.000 0.239 277 D C -0.848 175.655 176.300 0.337 0.000 1.136 277 D CA 0.837 54.946 54.000 0.182 0.000 0.879 277 D CB 0.454 41.323 40.800 0.116 0.000 1.195 277 D HN 0.449 nan 8.370 nan 0.000 0.443 278 W N 0.211 121.528 121.300 0.028 0.000 4.071 278 W HA 0.419 5.082 4.660 0.005 0.000 0.274 278 W C -1.552 175.011 176.519 0.073 0.000 1.278 278 W CA -0.491 56.881 57.345 0.045 0.000 1.258 278 W CB 0.817 30.285 29.460 0.014 0.000 1.236 278 W HN 0.365 nan 8.180 nan 0.000 0.530 279 A N 4.547 127.314 122.820 -0.087 0.000 2.414 279 A HA 0.941 5.258 4.320 -0.005 0.000 0.306 279 A C -1.577 175.984 177.584 -0.038 0.000 1.054 279 A CA -0.506 51.519 52.037 -0.020 0.000 0.724 279 A CB 1.094 20.037 19.000 -0.095 0.000 1.267 279 A HN 0.996 nan 8.150 nan 0.000 0.418 280 F N -0.646 119.223 119.950 -0.136 0.000 2.779 280 F HA 0.681 5.202 4.527 -0.009 0.000 0.316 280 F C -0.790 174.983 175.800 -0.046 0.000 1.164 280 F CA -0.919 57.012 58.000 -0.115 0.000 0.924 280 F CB 1.104 40.100 39.000 -0.006 0.000 1.348 280 F HN 0.588 nan 8.300 nan 0.000 0.467 281 E N 2.102 122.273 120.200 -0.048 0.000 2.152 281 E HA 0.532 4.879 4.350 -0.005 0.000 0.285 281 E C -1.086 175.396 176.600 -0.196 0.000 1.043 281 E CA -0.801 55.511 56.400 -0.146 0.000 0.839 281 E CB 1.297 30.989 29.700 -0.014 0.000 1.069 281 E HN 0.751 nan 8.360 nan 0.000 0.399 282 V N 1.808 121.503 119.914 -0.365 0.000 2.581 282 V HA 0.321 4.438 4.120 -0.005 0.000 0.303 282 V C -0.001 176.044 176.094 -0.081 0.000 1.041 282 V CA -1.070 61.081 62.300 -0.250 0.000 0.907 282 V CB 1.763 33.325 31.823 -0.435 0.000 0.994 282 V HN 0.612 nan 8.190 nan 0.000 0.442 283 D N 3.355 123.769 120.400 0.024 0.000 2.455 283 D HA 0.377 5.014 4.640 -0.005 0.000 0.234 283 D C 1.135 177.479 176.300 0.073 0.000 1.224 283 D CA 0.641 54.672 54.000 0.052 0.000 0.999 283 D CB 1.124 41.976 40.800 0.087 0.000 1.072 283 D HN 0.845 nan 8.370 nan 0.000 0.514 284 A N 3.094 125.932 122.820 0.029 0.000 1.969 284 A HA -0.025 4.292 4.320 -0.005 0.000 0.218 284 A C 2.109 179.805 177.584 0.187 0.000 1.169 284 A CA 1.490 53.562 52.037 0.058 0.000 0.635 284 A CB -0.542 18.449 19.000 -0.015 0.000 0.810 284 A HN 0.563 nan 8.150 nan 0.000 0.445 285 G N -0.373 108.510 108.800 0.139 0.000 2.418 285 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.217 285 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.217 285 G C 1.727 176.719 174.900 0.153 0.000 1.158 285 G CA 1.403 46.588 45.100 0.142 0.000 0.771 285 G HN 0.770 nan 8.290 nan 0.000 0.545 286 A N 0.337 123.245 122.820 0.147 0.000 1.898 286 A HA 0.107 4.424 4.320 -0.005 0.000 0.216 286 A C 2.152 179.844 177.584 0.180 0.000 1.181 286 A CA 1.497 53.617 52.037 0.137 0.000 0.620 286 A CB -0.537 18.539 19.000 0.127 0.000 0.819 286 A HN 0.416 nan 8.150 nan 0.000 0.442 287 F N 0.022 120.021 119.950 0.083 0.000 2.069 287 F HA -0.242 4.283 4.527 -0.003 0.000 0.298 287 F C 2.240 178.113 175.800 0.122 0.000 1.113 287 F CA 2.460 60.510 58.000 0.084 0.000 1.214 287 F CB -0.632 38.399 39.000 0.052 0.000 0.978 287 F HN 0.496 nan 8.300 nan 0.000 0.474 288 H N -0.447 118.748 119.070 0.209 0.000 2.290 288 H HA -0.198 4.355 4.556 -0.006 0.000 0.298 288 H C 2.636 177.944 175.328 -0.034 0.000 1.087 288 H CA 1.509 57.607 56.048 0.083 0.000 1.291 288 H CB -0.128 29.716 29.762 0.137 0.000 1.369 288 H HN 0.210 nan 8.280 nan 0.000 0.492 289 R N 0.364 120.909 120.500 0.075 0.000 2.083 289 R HA -0.141 4.196 4.340 -0.005 0.000 0.237 289 R C 2.274 178.541 176.300 -0.055 0.000 1.137 289 R CA 1.745 57.816 56.100 -0.048 0.000 0.951 289 R CB 0.066 30.344 30.300 -0.037 0.000 0.851 289 R HN 0.379 nan 8.270 nan 0.000 0.434 290 E N 0.120 120.309 120.200 -0.017 0.000 2.077 290 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 290 E C 2.007 178.587 176.600 -0.033 0.000 0.989 290 E CA 1.144 57.552 56.400 0.013 0.000 0.800 290 E CB -0.116 29.607 29.700 0.037 0.000 0.746 290 E HN 0.363 nan 8.360 nan 0.000 0.452 291 M N 0.190 119.709 119.600 -0.135 0.000 2.080 291 M HA -0.140 4.337 4.480 -0.005 0.000 0.260 291 M C 2.422 178.688 176.300 -0.057 0.000 1.068 291 M CA 1.096 56.309 55.300 -0.146 0.000 1.109 291 M CB -0.980 31.467 32.600 -0.255 0.000 1.342 291 M HN -0.032 nan 8.290 nan 0.000 0.405 292 V N 0.182 120.076 119.914 -0.034 0.000 2.273 292 V HA -0.182 3.935 4.120 -0.005 0.000 0.242 292 V C 2.456 178.500 176.094 -0.083 0.000 1.035 292 V CA 1.229 63.506 62.300 -0.038 0.000 1.013 292 V CB -0.612 31.190 31.823 -0.034 0.000 0.652 292 V HN 0.384 nan 8.190 nan 0.000 0.452 293 L N -0.670 120.467 121.223 -0.144 0.000 2.275 293 L HA -0.098 4.239 4.340 -0.005 0.000 0.215 293 L C 1.645 178.342 176.870 -0.288 0.000 1.119 293 L CA 1.441 56.135 54.840 -0.243 0.000 0.790 293 L CB -0.444 41.408 42.059 -0.345 0.000 0.919 293 L HN 0.491 nan 8.230 nan 0.000 0.443 294 H N -1.182 117.859 119.070 -0.049 0.000 2.512 294 H HA 0.175 4.728 4.556 -0.005 0.000 0.276 294 H C -0.168 175.121 175.328 -0.065 0.000 1.126 294 H CA -0.463 55.558 56.048 -0.045 0.000 1.060 294 H CB 0.314 30.062 29.762 -0.022 0.000 1.646 294 H HN 0.178 nan 8.280 nan 0.000 0.571 295 N N 1.537 120.240 118.700 0.004 0.000 2.714 295 N HA -0.209 4.528 4.740 -0.005 0.000 0.252 295 N C -0.891 174.593 175.510 -0.043 0.000 1.014 295 N CA 0.500 53.512 53.050 -0.063 0.000 0.735 295 N CB -0.499 37.889 38.487 -0.166 0.000 0.924 295 N HN 0.434 nan 8.380 nan 0.000 0.540 296 K N 0.313 120.703 120.400 -0.016 0.000 2.090 296 K HA 0.803 5.120 4.320 -0.005 0.000 0.249 296 K C -0.049 176.534 176.600 -0.027 0.000 0.995 296 K CA -0.469 55.812 56.287 -0.011 0.000 0.914 296 K CB 1.291 33.782 32.500 -0.014 0.000 1.057 296 K HN 0.211 nan 8.250 nan 0.000 0.462 297 A N 1.773 124.586 122.820 -0.012 0.000 2.498 297 A HA 0.682 4.999 4.320 -0.005 0.000 0.298 297 A C -1.437 176.154 177.584 0.011 0.000 1.075 297 A CA -0.767 51.268 52.037 -0.004 0.000 0.714 297 A CB 0.964 19.965 19.000 0.003 0.000 1.299 297 A HN 0.572 nan 8.150 nan 0.000 0.407 298 L N 1.731 122.965 121.223 0.019 0.000 2.381 298 L HA 0.642 4.979 4.340 -0.005 0.000 0.274 298 L C -1.231 175.659 176.870 0.034 0.000 0.988 298 L CA -0.865 53.994 54.840 0.032 0.000 0.824 298 L CB 2.123 44.217 42.059 0.057 0.000 1.263 298 L HN 0.470 nan 8.230 nan 0.000 0.410 299 V N 1.985 121.914 119.914 0.025 0.000 2.531 299 V HA 0.601 4.718 4.120 -0.005 0.000 0.301 299 V C 0.380 176.459 176.094 -0.025 0.000 1.034 299 V CA -0.566 61.748 62.300 0.022 0.000 0.865 299 V CB 1.864 33.723 31.823 0.060 0.000 0.995 299 V HN 0.838 nan 8.190 nan 0.000 0.424 300 G N 2.049 110.825 108.800 -0.040 0.000 2.400 300 G HA2 0.599 4.556 3.960 -0.005 0.000 0.301 300 G HA3 0.599 4.556 3.960 -0.005 0.000 0.301 300 G C -0.574 174.248 174.900 -0.129 0.000 1.154 300 G CA -0.328 44.721 45.100 -0.085 0.000 0.852 300 G HN 0.719 nan 8.290 nan 0.000 0.511 301 S N -0.514 115.083 115.700 -0.171 0.000 2.540 301 S HA 0.646 5.113 4.470 -0.005 0.000 0.275 301 S C -1.372 173.113 174.600 -0.192 0.000 1.123 301 S CA -0.569 57.494 58.200 -0.227 0.000 0.907 301 S CB 1.894 64.942 63.200 -0.253 0.000 1.081 301 S HN 1.026 nan 8.310 nan 0.000 0.476 302 V N 5.764 125.560 119.914 -0.197 0.000 2.888 302 V HA 0.656 4.773 4.120 -0.005 0.000 0.309 302 V C -0.009 175.990 176.094 -0.157 0.000 1.114 302 V CA 0.075 62.281 62.300 -0.156 0.000 0.940 302 V CB 1.519 33.264 31.823 -0.131 0.000 1.021 302 V HN 1.236 nan 8.190 nan 0.000 0.426 303 N N 2.639 121.273 118.700 -0.109 0.000 5.393 303 N HA -0.161 4.576 4.740 -0.005 0.000 0.330 303 N C -0.665 174.832 175.510 -0.021 0.000 0.915 303 N CA 1.010 54.023 53.050 -0.061 0.000 1.070 303 N CB -0.750 37.658 38.487 -0.130 0.000 0.848 303 N HN 1.808 nan 8.380 nan 0.000 0.486 304 S N -1.305 114.464 115.700 0.115 0.000 2.645 304 S HA 0.562 5.029 4.470 -0.005 0.000 0.268 304 S C -1.307 173.637 174.600 0.572 0.000 1.110 304 S CA -0.599 57.765 58.200 0.273 0.000 0.823 304 S CB 2.266 65.566 63.200 0.166 0.000 1.091 304 S HN 0.987 nan 8.310 nan 0.000 0.466 305 H N -1.080 118.369 119.070 0.632 0.000 3.048 305 H HA 0.697 5.250 4.556 -0.005 0.000 0.296 305 H C 1.131 176.662 175.328 0.339 0.000 1.508 305 H CA -0.066 56.200 56.048 0.364 0.000 1.250 305 H CB 0.917 30.786 29.762 0.177 0.000 1.896 305 H HN 0.402 nan 8.280 nan 0.000 0.604 306 V N 0.921 120.570 119.914 -0.442 0.000 2.282 306 V HA -0.255 3.862 4.120 -0.005 0.000 0.249 306 V C 2.337 178.411 176.094 -0.033 0.000 1.057 306 V CA 2.439 64.563 62.300 -0.293 0.000 1.032 306 V CB -0.578 31.005 31.823 -0.400 0.000 0.645 306 V HN 0.835 nan 8.190 nan 0.000 0.447 307 E N 0.354 120.489 120.200 -0.108 0.000 2.153 307 E HA -0.286 4.061 4.350 -0.005 0.000 0.194 307 E C 1.860 178.429 176.600 -0.052 0.000 0.988 307 E CA 2.172 58.503 56.400 -0.115 0.000 0.811 307 E CB -0.713 28.869 29.700 -0.197 0.000 0.746 307 E HN 0.819 nan 8.360 nan 0.000 0.466 308 H N -0.662 118.521 119.070 0.189 0.000 2.428 308 H HA 0.050 4.603 4.556 -0.005 0.000 0.296 308 H C 1.672 177.070 175.328 0.117 0.000 1.062 308 H CA 1.294 57.429 56.048 0.144 0.000 1.350 308 H CB -0.177 29.669 29.762 0.140 0.000 1.403 308 H HN 0.085 nan 8.280 nan 0.000 0.533 309 F N 1.361 121.378 119.950 0.112 0.000 2.146 309 F HA -0.115 4.409 4.527 -0.005 0.000 0.298 309 F C 2.267 178.084 175.800 0.028 0.000 1.096 309 F CA 1.194 59.229 58.000 0.059 0.000 1.275 309 F CB -0.250 38.764 39.000 0.025 0.000 1.008 309 F HN 0.174 nan 8.300 nan 0.000 0.480 310 E N 0.070 120.389 120.200 0.199 0.000 2.058 310 E HA -0.235 4.112 4.350 -0.005 0.000 0.194 310 E C 2.425 179.073 176.600 0.080 0.000 0.997 310 E CA 1.163 57.623 56.400 0.099 0.000 0.801 310 E CB -0.416 29.317 29.700 0.056 0.000 0.746 310 E HN 0.368 nan 8.360 nan 0.000 0.450 311 A N 1.515 124.389 122.820 0.090 0.000 1.902 311 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 311 A C 2.417 180.044 177.584 0.072 0.000 1.181 311 A CA 1.666 53.752 52.037 0.080 0.000 0.623 311 A CB -0.666 18.396 19.000 0.104 0.000 0.818 311 A HN 0.299 nan 8.150 nan 0.000 0.443 312 A N -0.122 122.737 122.820 0.066 0.000 1.978 312 A HA -0.155 4.162 4.320 -0.005 0.000 0.220 312 A C 2.421 180.049 177.584 0.074 0.000 1.170 312 A CA 2.607 54.671 52.037 0.045 0.000 0.636 312 A CB -1.456 17.530 19.000 -0.024 0.000 0.810 312 A HN 0.846 nan 8.150 nan 0.000 0.448 313 T N -2.878 111.708 114.554 0.054 0.000 2.867 313 T HA -0.076 4.271 4.350 -0.005 0.000 0.268 313 T C 1.648 176.399 174.700 0.084 0.000 1.057 313 T CA 1.499 63.618 62.100 0.032 0.000 1.136 313 T CB -0.609 68.255 68.868 -0.007 0.000 0.874 313 T HN 0.089 nan 8.240 nan 0.000 0.466 314 V N 1.688 121.646 119.914 0.074 0.000 2.323 314 V HA -0.113 4.004 4.120 -0.005 0.000 0.244 314 V C 3.074 179.216 176.094 0.081 0.000 1.041 314 V CA 2.134 64.476 62.300 0.070 0.000 1.025 314 V CB -1.236 30.617 31.823 0.050 0.000 0.656 314 V HN 0.528 nan 8.190 nan 0.000 0.451 315 T N 0.243 114.843 114.554 0.076 0.000 2.720 315 T HA -0.222 4.125 4.350 -0.005 0.000 0.268 315 T C 1.673 176.409 174.700 0.060 0.000 1.037 315 T CA 2.006 64.136 62.100 0.050 0.000 1.144 315 T CB -0.455 68.433 68.868 0.034 0.000 0.864 315 T HN 0.445 nan 8.240 nan 0.000 0.444 316 F N 2.103 122.029 119.950 -0.040 0.000 2.087 316 F HA -0.248 4.275 4.527 -0.005 0.000 0.299 316 F C 2.426 178.199 175.800 -0.045 0.000 1.100 316 F CA 1.722 59.693 58.000 -0.049 0.000 1.226 316 F CB -0.710 38.258 39.000 -0.053 0.000 0.983 316 F HN 0.081 nan 8.300 nan 0.000 0.479 317 T N 0.034 114.725 114.554 0.229 0.000 2.849 317 T HA -0.203 4.144 4.350 -0.005 0.000 0.270 317 T C 1.720 176.412 174.700 -0.013 0.000 1.066 317 T CA 1.637 63.809 62.100 0.119 0.000 1.130 317 T CB -0.261 68.677 68.868 0.117 0.000 0.864 317 T HN 0.308 nan 8.240 nan 0.000 0.481 318 K N 0.212 120.590 120.400 -0.037 0.000 2.418 318 K HA 0.205 4.522 4.320 -0.005 0.000 0.195 318 K C 0.339 176.862 176.600 -0.129 0.000 1.035 318 K CA 0.096 56.344 56.287 -0.064 0.000 1.003 318 K CB 0.042 32.516 32.500 -0.044 0.000 0.793 318 K HN 0.330 nan 8.250 nan 0.000 0.494 319 L N 2.834 123.932 121.223 -0.208 0.000 2.397 319 L HA 0.161 4.498 4.340 -0.005 0.000 0.271 319 L C -2.140 174.568 176.870 -0.271 0.000 1.148 319 L CA -2.178 52.492 54.840 -0.283 0.000 0.825 319 L CB 0.018 41.874 42.059 -0.338 0.000 1.117 319 L HN -0.147 nan 8.230 nan 0.000 0.456 320 P HA 0.008 nan 4.420 nan 0.000 0.268 320 P C 0.203 177.309 177.300 -0.323 0.000 1.205 320 P CA -0.342 62.590 63.100 -0.281 0.000 0.771 320 P CB 0.644 32.093 31.700 -0.419 0.000 0.858 321 K N 3.776 124.080 120.400 -0.160 0.000 2.097 321 K HA -0.113 4.204 4.320 -0.005 0.000 0.206 321 K C 1.722 178.271 176.600 -0.084 0.000 1.049 321 K CA 1.617 57.838 56.287 -0.110 0.000 0.933 321 K CB -0.478 32.014 32.500 -0.014 0.000 0.717 321 K HN 0.691 nan 8.250 nan 0.000 0.442 322 W N 0.429 121.737 121.300 0.014 0.000 2.342 322 W HA -0.240 4.417 4.660 -0.005 0.000 0.297 322 W C 1.696 178.225 176.519 0.018 0.000 1.213 322 W CA 0.418 57.770 57.345 0.012 0.000 1.251 322 W CB -1.331 28.141 29.460 0.020 0.000 1.136 322 W HN 0.018 nan 8.180 nan 0.000 0.526 323 F N 2.214 121.434 119.950 -1.216 0.000 2.113 323 F HA -0.103 4.421 4.527 -0.005 0.000 0.297 323 F C 2.440 177.941 175.800 -0.498 0.000 1.103 323 F CA 2.076 59.343 58.000 -1.222 0.000 1.248 323 F CB -0.813 37.341 39.000 -1.410 0.000 0.999 323 F HN -0.248 nan 8.300 nan 0.000 0.475 324 L N 0.161 121.080 121.223 -0.507 0.000 2.079 324 L HA -0.210 4.127 4.340 -0.005 0.000 0.210 324 L C 2.384 179.071 176.870 -0.304 0.000 1.081 324 L CA 1.665 56.250 54.840 -0.425 0.000 0.752 324 L CB -0.792 41.091 42.059 -0.294 0.000 0.896 324 L HN 0.234 nan 8.230 nan 0.000 0.433 325 E N -0.072 120.009 120.200 -0.197 0.000 2.072 325 E HA -0.199 4.148 4.350 -0.005 0.000 0.191 325 E C 1.650 178.189 176.600 -0.101 0.000 0.985 325 E CA 1.215 57.559 56.400 -0.094 0.000 0.801 325 E CB 0.006 29.702 29.700 -0.006 0.000 0.750 325 E HN 0.458 nan 8.360 nan 0.000 0.452 326 D N 0.489 120.819 120.400 -0.118 0.000 2.194 326 D HA -0.089 4.548 4.640 -0.005 0.000 0.204 326 D C 1.889 178.075 176.300 -0.191 0.000 0.964 326 D CA 0.357 54.309 54.000 -0.080 0.000 0.846 326 D CB -0.032 40.813 40.800 0.075 0.000 0.962 326 D HN 0.050 nan 8.370 nan 0.000 0.490 327 L N 0.383 121.362 121.223 -0.407 0.000 2.056 327 L HA -0.026 4.311 4.340 -0.005 0.000 0.207 327 L C 0.526 177.286 176.870 -0.183 0.000 1.078 327 L CA 0.960 55.561 54.840 -0.398 0.000 0.749 327 L CB 0.155 41.795 42.059 -0.699 0.000 0.901 327 L HN -0.247 nan 8.230 nan 0.000 0.433 328 V N 0.999 120.828 119.914 -0.141 0.000 2.339 328 V HA 0.097 4.214 4.120 -0.005 0.000 0.261 328 V C 1.478 177.548 176.094 -0.040 0.000 1.058 328 V CA 0.590 62.872 62.300 -0.031 0.000 0.897 328 V CB 0.111 31.960 31.823 0.044 0.000 1.052 328 V HN 0.563 nan 8.190 nan 0.000 0.480 329 T N 0.779 115.314 114.554 -0.033 0.000 3.054 329 T HA 0.245 4.592 4.350 -0.005 0.000 0.259 329 T C 0.825 175.495 174.700 -0.051 0.000 1.092 329 T CA 0.588 62.669 62.100 -0.032 0.000 1.121 329 T CB 0.366 69.226 68.868 -0.013 0.000 0.912 329 T HN 0.814 nan 8.240 nan 0.000 0.489 330 G N 0.317 109.065 108.800 -0.087 0.000 2.728 330 G HA2 0.519 4.476 3.960 -0.005 0.000 0.294 330 G HA3 0.519 4.476 3.960 -0.005 0.000 0.294 330 G C -1.737 172.924 174.900 -0.399 0.000 1.398 330 G CA -0.600 44.331 45.100 -0.281 0.000 1.183 330 G HN 0.205 nan 8.290 nan 0.000 0.578 331 V N 2.785 122.429 119.914 -0.450 0.000 2.357 331 V HA 0.452 4.569 4.120 -0.005 0.000 0.284 331 V C -0.518 175.307 176.094 -0.448 0.000 1.018 331 V CA -0.744 61.355 62.300 -0.336 0.000 0.841 331 V CB 0.992 32.735 31.823 -0.133 0.000 0.991 331 V HN 0.798 nan 8.190 nan 0.000 0.437 332 H N 5.809 124.825 119.070 -0.090 0.000 2.466 332 H HA 0.468 5.021 4.556 -0.005 0.000 0.338 332 H C -2.413 172.867 175.328 -0.081 0.000 1.091 332 H CA -1.841 54.162 56.048 -0.075 0.000 1.207 332 H CB 1.895 31.609 29.762 -0.080 0.000 1.466 332 H HN 0.442 nan 8.280 nan 0.000 0.493 333 P HA -0.090 nan 4.420 nan 0.000 0.272 333 P C 0.879 178.161 177.300 -0.031 0.000 1.230 333 P CA -0.418 62.671 63.100 -0.018 0.000 0.788 333 P CB 1.316 33.013 31.700 -0.005 0.000 0.949 334 L N 2.875 124.011 121.223 -0.146 0.000 2.081 334 L HA -0.236 4.101 4.340 -0.005 0.000 0.212 334 L C 2.458 179.351 176.870 0.038 0.000 1.080 334 L CA 2.637 57.365 54.840 -0.188 0.000 0.754 334 L CB -1.617 40.220 42.059 -0.370 0.000 0.893 334 L HN 0.484 nan 8.230 nan 0.000 0.433 335 S N -1.317 114.400 115.700 0.028 0.000 2.419 335 S HA -0.193 4.274 4.470 -0.005 0.000 0.235 335 S C 1.267 175.916 174.600 0.083 0.000 1.019 335 S CA 1.448 59.688 58.200 0.068 0.000 0.982 335 S CB -0.559 62.659 63.200 0.031 0.000 0.789 335 S HN 0.701 nan 8.310 nan 0.000 0.490 336 E N 0.661 120.897 120.200 0.060 0.000 2.815 336 E HA 0.262 4.609 4.350 -0.005 0.000 0.211 336 E C 0.488 177.038 176.600 -0.083 0.000 1.004 336 E CA -0.362 56.021 56.400 -0.027 0.000 1.173 336 E CB 0.049 29.747 29.700 -0.005 0.000 1.163 336 E HN 0.763 nan 8.360 nan 0.000 0.449 337 F N 0.405 120.324 119.950 -0.052 0.000 2.202 337 F HA -0.096 4.428 4.527 -0.005 0.000 0.301 337 F C 1.602 177.426 175.800 0.039 0.000 1.082 337 F CA 0.996 58.980 58.000 -0.026 0.000 1.313 337 F CB -0.220 38.782 39.000 0.003 0.000 1.024 337 F HN -0.041 nan 8.300 nan 0.000 0.495 338 E N 1.180 120.832 120.200 -0.913 0.000 2.118 338 E HA -0.202 4.145 4.350 -0.005 0.000 0.195 338 E C 2.451 178.923 176.600 -0.214 0.000 0.992 338 E CA 1.107 57.175 56.400 -0.553 0.000 0.804 338 E CB -0.407 28.927 29.700 -0.611 0.000 0.741 338 E HN 0.585 nan 8.360 nan 0.000 0.458 339 A N 1.299 123.898 122.820 -0.368 0.000 2.024 339 A HA -0.130 4.187 4.320 -0.005 0.000 0.220 339 A C 2.347 179.643 177.584 -0.480 0.000 1.164 339 A CA 1.516 53.263 52.037 -0.482 0.000 0.643 339 A CB -0.541 17.978 19.000 -0.803 0.000 0.806 339 A HN 0.302 nan 8.150 nan 0.000 0.451 340 A N -1.574 120.977 122.820 -0.448 0.000 2.070 340 A HA 0.089 4.406 4.320 -0.005 0.000 0.220 340 A C 1.532 178.862 177.584 -0.422 0.000 1.159 340 A CA 1.070 52.896 52.037 -0.351 0.000 0.656 340 A CB -0.627 18.121 19.000 -0.419 0.000 0.800 340 A HN 0.512 nan 8.150 nan 0.000 0.453 341 F N 0.292 120.228 119.950 -0.023 0.000 2.727 341 F HA 0.146 4.670 4.527 -0.005 0.000 0.302 341 F C 0.032 175.923 175.800 0.152 0.000 1.097 341 F CA -0.889 57.163 58.000 0.087 0.000 1.330 341 F CB 0.129 39.152 39.000 0.037 0.000 1.084 341 F HN -0.001 nan 8.300 nan 0.000 0.578 342 D N 0.873 121.357 120.400 0.141 0.000 2.472 342 D HA -0.034 4.603 4.640 -0.005 0.000 0.237 342 D C 0.117 176.460 176.300 0.073 0.000 1.141 342 D CA 0.857 54.903 54.000 0.077 0.000 0.875 342 D CB 0.658 41.462 40.800 0.007 0.000 1.192 342 D HN 0.039 nan 8.370 nan 0.000 0.450 343 D N 0.805 121.208 120.400 0.005 0.000 2.952 343 D HA 0.065 4.702 4.640 -0.005 0.000 0.373 343 D C -0.955 175.311 176.300 -0.056 0.000 1.360 343 D CA -0.522 53.432 54.000 -0.076 0.000 0.788 343 D CB 0.014 40.663 40.800 -0.251 0.000 1.192 343 D HN 0.316 nan 8.370 nan 0.000 0.462 344 D N -1.607 118.778 120.400 -0.026 0.000 2.423 344 D HA 0.158 4.795 4.640 -0.005 0.000 0.255 344 D C 0.961 177.248 176.300 -0.021 0.000 1.174 344 D CA -0.414 53.572 54.000 -0.023 0.000 1.008 344 D CB 0.881 41.672 40.800 -0.014 0.000 1.101 344 D HN -0.279 nan 8.370 nan 0.000 0.516 345 D N -1.019 119.369 120.400 -0.020 0.000 2.221 345 D HA -0.124 4.513 4.640 -0.005 0.000 0.204 345 D C 1.693 177.983 176.300 -0.017 0.000 0.982 345 D CA 1.953 55.942 54.000 -0.019 0.000 0.857 345 D CB -0.469 40.320 40.800 -0.019 0.000 0.934 345 D HN 0.678 nan 8.370 nan 0.000 0.475 346 T N -3.130 111.416 114.554 -0.013 0.000 3.107 346 T HA 0.076 4.423 4.350 -0.005 0.000 0.249 346 T C 0.767 175.465 174.700 -0.004 0.000 1.096 346 T CA -0.115 61.979 62.100 -0.010 0.000 1.012 346 T CB 0.002 68.865 68.868 -0.008 0.000 0.977 346 T HN -0.193 nan 8.240 nan 0.000 0.527 347 T N 2.220 116.774 114.554 -0.001 0.000 2.744 347 T HA 0.589 4.937 4.350 -0.005 0.000 0.291 347 T C 0.685 175.388 174.700 0.006 0.000 0.957 347 T CA -0.601 61.504 62.100 0.009 0.000 1.002 347 T CB 1.095 69.974 68.868 0.018 0.000 0.919 347 T HN 0.192 nan 8.240 nan 0.000 0.468 348 I N 1.231 121.802 120.570 0.003 0.000 4.728 348 I HA 0.357 4.524 4.170 -0.005 0.000 0.233 348 I C 0.562 176.688 176.117 0.016 0.000 1.004 348 I CA -0.413 60.888 61.300 0.001 0.000 1.677 348 I CB 0.115 38.102 38.000 -0.023 0.000 1.509 348 I HN 0.268 nan 8.210 nan 0.000 0.463 349 K N 2.123 122.528 120.400 0.009 0.000 2.235 349 K HA 0.335 4.652 4.320 -0.005 0.000 0.266 349 K C -0.625 175.986 176.600 0.017 0.000 0.980 349 K CA -0.282 56.026 56.287 0.035 0.000 0.849 349 K CB 1.083 33.626 32.500 0.071 0.000 1.098 349 K HN 0.449 nan 8.250 nan 0.000 0.445 350 T N 0.321 114.862 114.554 -0.023 0.000 2.942 350 T HA 0.924 5.271 4.350 -0.005 0.000 0.289 350 T C -0.637 173.914 174.700 -0.248 0.000 1.044 350 T CA -0.909 61.142 62.100 -0.081 0.000 1.023 350 T CB 1.785 70.630 68.868 -0.038 0.000 1.123 350 T HN 0.545 nan 8.240 nan 0.000 0.512 351 A N 0.862 123.494 122.820 -0.313 0.000 2.606 351 A HA 0.768 5.085 4.320 -0.005 0.000 0.293 351 A C -1.262 176.171 177.584 -0.252 0.000 1.082 351 A CA -1.072 50.661 52.037 -0.506 0.000 0.685 351 A CB 1.191 19.512 19.000 -1.132 0.000 1.284 351 A HN 0.901 nan 8.150 nan 0.000 0.408 352 I N 0.945 121.403 120.570 -0.187 0.000 2.404 352 I HA 0.355 4.522 4.170 -0.005 0.000 0.293 352 I C 0.121 176.223 176.117 -0.027 0.000 0.992 352 I CA -0.242 61.012 61.300 -0.077 0.000 1.149 352 I CB 1.859 39.835 38.000 -0.040 0.000 1.315 352 I HN 0.803 nan 8.210 nan 0.000 0.446 353 E N 4.982 125.144 120.200 -0.062 0.000 2.115 353 E HA 0.251 4.598 4.350 -0.005 0.000 0.282 353 E C -0.359 176.203 176.600 -0.064 0.000 0.987 353 E CA -0.284 56.120 56.400 0.007 0.000 0.797 353 E CB 0.775 30.472 29.700 -0.004 0.000 1.086 353 E HN 0.482 nan 8.360 nan 0.000 0.397 354 F N 2.051 121.992 119.950 -0.014 0.000 2.374 354 F HA 0.079 4.602 4.527 -0.005 0.000 0.291 354 F C 1.043 176.816 175.800 -0.044 0.000 1.084 354 F CA 0.303 58.285 58.000 -0.030 0.000 1.413 354 F CB 0.512 39.483 39.000 -0.048 0.000 1.099 354 F HN 0.433 nan 8.300 nan 0.000 0.534 355 S N -1.786 113.998 115.700 0.140 0.000 2.636 355 S HA 0.588 5.055 4.470 -0.005 0.000 0.268 355 S C -0.609 174.019 174.600 0.047 0.000 1.159 355 S CA -0.500 57.734 58.200 0.057 0.000 0.815 355 S CB 1.566 64.772 63.200 0.011 0.000 1.130 355 S HN 0.078 nan 8.310 nan 0.000 0.471 356 T N -1.328 113.243 114.554 0.029 0.000 2.940 356 T HA 0.792 5.139 4.350 -0.005 0.000 0.288 356 T C 0.209 174.920 174.700 0.019 0.000 1.045 356 T CA -0.746 61.371 62.100 0.028 0.000 1.018 356 T CB 0.943 69.825 68.868 0.024 0.000 1.151 356 T HN 0.785 nan 8.240 nan 0.000 0.529 357 V N 0.000 119.924 119.914 0.017 0.000 2.409 357 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 357 V CA 0.000 62.307 62.300 0.011 0.000 1.235 357 V CB 0.000 31.828 31.823 0.008 0.000 1.184 357 V HN 0.000 nan 8.190 nan 0.000 0.556