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 2oy0_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTLGEVWKER LNQMTKEEFT RYRKEAIIEV DRSAAKHARK EGNVTGGHPV DATA SEQUENCE SRGTAKLRWL VERRFLEPVG KVIDLGCGRG GWCYYMATQK RVQEVRGYTK DATA SEQUENCE GGPGHEEPQL VQSYGWNIVT MKSGVDVFYR PSECCDTLLC DIGESSSSAE DATA SEQUENCE VEEHRTIRVL EMVEDWLHRG PREFCVKVLC PYMPKVIEKM ELLQRRYGGG DATA SEQUENCE LVRNPLSRNS THEMYWVSRA SGNVVHSVNM TSQVLLGRME KRTWKGPQYE DATA SEQUENCE EDVNLGSGTR AV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.339 176.300 0.064 0.000 0.893 6 R CA 0.000 56.134 56.100 0.057 0.000 0.921 6 R CB 0.000 30.332 30.300 0.053 0.000 0.687 7 T N -0.554 114.053 114.554 0.088 0.000 2.874 7 T HA 0.338 4.691 4.350 0.004 0.000 0.281 7 T C 1.651 176.397 174.700 0.076 0.000 0.994 7 T CA -0.928 61.225 62.100 0.089 0.000 1.015 7 T CB 0.907 69.854 68.868 0.130 0.000 1.028 7 T HN 0.454 nan 8.240 nan 0.000 0.523 8 L N 1.053 122.310 121.223 0.058 0.000 2.131 8 L HA 0.021 4.363 4.340 0.004 0.000 0.210 8 L C 2.955 179.834 176.870 0.015 0.000 1.092 8 L CA 1.525 56.396 54.840 0.052 0.000 0.759 8 L CB -1.175 40.917 42.059 0.055 0.000 0.903 8 L HN 1.024 nan 8.230 nan 0.000 0.435 9 G N -0.091 108.645 108.800 -0.107 0.000 2.440 9 G HA2 -0.248 3.714 3.960 0.004 0.000 0.218 9 G HA3 -0.248 3.714 3.960 0.004 0.000 0.218 9 G C 1.421 176.097 174.900 -0.373 0.000 1.154 9 G CA 0.582 45.323 45.100 -0.598 0.000 0.767 9 G HN 0.428 nan 8.290 nan 0.000 0.552 10 E N 0.146 120.365 120.200 0.031 0.000 2.110 10 E HA -0.110 4.242 4.350 0.004 0.000 0.193 10 E C 2.832 179.497 176.600 0.109 0.000 0.988 10 E CA 1.340 57.844 56.400 0.174 0.000 0.804 10 E CB -0.179 29.635 29.700 0.190 0.000 0.745 10 E HN 0.468 nan 8.360 nan 0.000 0.458 11 V N -0.833 119.136 119.914 0.092 0.000 2.407 11 V HA -0.201 3.921 4.120 0.004 0.000 0.248 11 V C 2.067 178.214 176.094 0.089 0.000 1.055 11 V CA 1.564 63.909 62.300 0.075 0.000 1.049 11 V CB -1.120 30.746 31.823 0.072 0.000 0.662 11 V HN 0.362 nan 8.190 nan 0.000 0.455 12 W N 1.441 122.703 121.300 -0.063 0.000 2.333 12 W HA -0.136 4.526 4.660 0.004 0.000 0.316 12 W C 2.511 179.005 176.519 -0.042 0.000 1.215 12 W CA 2.295 59.609 57.345 -0.053 0.000 1.278 12 W CB -0.245 29.179 29.460 -0.060 0.000 1.154 12 W HN -0.021 nan 8.180 nan 0.000 0.486 13 K N 0.707 121.077 120.400 -0.050 0.000 2.044 13 K HA -0.221 4.101 4.320 0.004 0.000 0.210 13 K C 1.879 178.340 176.600 -0.232 0.000 1.049 13 K CA 2.258 58.410 56.287 -0.225 0.000 0.927 13 K CB -0.809 31.744 32.500 0.088 0.000 0.713 13 K HN 0.418 nan 8.250 nan 0.000 0.443 14 E N -0.034 120.101 120.200 -0.109 0.000 2.058 14 E HA -0.196 4.156 4.350 0.004 0.000 0.194 14 E C 2.265 178.773 176.600 -0.153 0.000 0.997 14 E CA 1.061 57.402 56.400 -0.098 0.000 0.801 14 E CB -0.090 29.585 29.700 -0.042 0.000 0.746 14 E HN 0.243 nan 8.360 nan 0.000 0.450 15 R N 0.612 121.002 120.500 -0.184 0.000 2.073 15 R HA -0.113 4.229 4.340 0.004 0.000 0.234 15 R C 2.639 178.756 176.300 -0.305 0.000 1.134 15 R CA 0.829 56.805 56.100 -0.207 0.000 0.952 15 R CB -0.545 29.648 30.300 -0.178 0.000 0.850 15 R HN 0.241 nan 8.270 nan 0.000 0.433 16 L N 1.431 122.359 121.223 -0.493 0.000 1.970 16 L HA -0.232 4.110 4.340 0.004 0.000 0.212 16 L C 1.589 178.295 176.870 -0.273 0.000 1.071 16 L CA 1.703 56.245 54.840 -0.496 0.000 0.751 16 L CB -0.420 41.176 42.059 -0.771 0.000 0.889 16 L HN 0.219 nan 8.230 nan 0.000 0.432 17 N N -0.050 118.498 118.700 -0.254 0.000 2.513 17 N HA -0.241 4.501 4.740 0.004 0.000 0.187 17 N C 1.623 177.044 175.510 -0.148 0.000 1.056 17 N CA 1.194 54.133 53.050 -0.184 0.000 0.907 17 N CB -0.136 38.262 38.487 -0.148 0.000 0.954 17 N HN 0.516 nan 8.380 nan 0.000 0.445 18 Q N 0.024 119.741 119.800 -0.139 0.000 2.356 18 Q HA 0.201 4.543 4.340 0.004 0.000 0.205 18 Q C 0.515 176.459 176.000 -0.094 0.000 0.901 18 Q CA 0.048 55.789 55.803 -0.104 0.000 0.938 18 Q CB 0.283 28.967 28.738 -0.089 0.000 1.081 18 Q HN 0.206 nan 8.270 nan 0.000 0.517 19 M N 0.548 120.087 119.600 -0.103 0.000 2.103 19 M HA 0.175 4.657 4.480 0.004 0.000 0.291 19 M C 0.573 176.844 176.300 -0.049 0.000 1.216 19 M CA 0.219 55.480 55.300 -0.065 0.000 1.132 19 M CB 0.638 33.218 32.600 -0.035 0.000 1.396 19 M HN 0.150 nan 8.290 nan 0.000 0.479 20 T N -2.537 112.006 114.554 -0.018 0.000 2.897 20 T HA 0.289 4.641 4.350 0.004 0.000 0.278 20 T C 0.739 175.460 174.700 0.035 0.000 0.981 20 T CA -0.981 61.109 62.100 -0.017 0.000 0.973 20 T CB 1.671 70.528 68.868 -0.019 0.000 1.092 20 T HN 0.712 nan 8.240 nan 0.000 0.543 21 K N 0.351 120.764 120.400 0.021 0.000 2.026 21 K HA -0.144 4.178 4.320 0.004 0.000 0.208 21 K C 2.059 178.738 176.600 0.130 0.000 1.048 21 K CA 1.573 57.908 56.287 0.081 0.000 0.929 21 K CB -0.150 32.369 32.500 0.032 0.000 0.713 21 K HN 0.740 nan 8.250 nan 0.000 0.439 22 E N 0.507 120.740 120.200 0.054 0.000 2.204 22 E HA -0.228 4.124 4.350 0.004 0.000 0.194 22 E C 1.734 178.338 176.600 0.007 0.000 0.989 22 E CA 1.134 57.549 56.400 0.025 0.000 0.824 22 E CB -0.203 29.491 29.700 -0.010 0.000 0.756 22 E HN 0.548 nan 8.360 nan 0.000 0.477 23 E N 0.114 120.323 120.200 0.015 0.000 2.170 23 E HA -0.094 4.259 4.350 0.004 0.000 0.191 23 E C 1.804 178.443 176.600 0.065 0.000 0.981 23 E CA 0.151 56.537 56.400 -0.022 0.000 0.830 23 E CB -0.120 29.556 29.700 -0.040 0.000 0.775 23 E HN 0.226 nan 8.360 nan 0.000 0.470 24 F N 1.298 121.236 119.950 -0.021 0.000 2.113 24 F HA -0.149 4.380 4.527 0.004 0.000 0.297 24 F C 2.503 178.360 175.800 0.096 0.000 1.103 24 F CA 2.061 60.080 58.000 0.031 0.000 1.248 24 F CB -0.710 38.285 39.000 -0.008 0.000 0.999 24 F HN 0.027 nan 8.300 nan 0.000 0.475 25 T N -0.537 113.984 114.554 -0.054 0.000 2.995 25 T HA -0.132 4.220 4.350 0.004 0.000 0.269 25 T C 2.180 176.804 174.700 -0.127 0.000 1.091 25 T CA 1.176 63.171 62.100 -0.175 0.000 1.128 25 T CB -0.554 68.322 68.868 0.013 0.000 0.891 25 T HN 0.487 nan 8.240 nan 0.000 0.492 26 R N -1.020 119.440 120.500 -0.067 0.000 2.055 26 R HA -0.051 4.292 4.340 0.004 0.000 0.228 26 R C 2.297 178.599 176.300 0.004 0.000 1.143 26 R CA 1.227 57.293 56.100 -0.056 0.000 0.945 26 R CB -0.831 29.389 30.300 -0.133 0.000 0.841 26 R HN 0.517 nan 8.270 nan 0.000 0.429 27 Y N 2.294 122.546 120.300 -0.081 0.000 2.014 27 Y HA -0.404 4.148 4.550 0.004 0.000 0.272 27 Y C 2.513 178.408 175.900 -0.008 0.000 1.164 27 Y CA 2.884 61.012 58.100 0.046 0.000 1.114 27 Y CB -0.375 38.107 38.460 0.037 0.000 0.961 27 Y HN 0.180 nan 8.280 nan 0.000 0.489 28 R N 0.538 120.901 120.500 -0.229 0.000 2.153 28 R HA -0.215 4.127 4.340 0.004 0.000 0.252 28 R C 1.668 177.795 176.300 -0.288 0.000 1.158 28 R CA 2.412 58.316 56.100 -0.327 0.000 0.975 28 R CB -0.696 29.400 30.300 -0.340 0.000 0.871 28 R HN 0.326 nan 8.270 nan 0.000 0.450 29 K N 0.542 120.815 120.400 -0.213 0.000 2.387 29 K HA 0.115 4.437 4.320 0.004 0.000 0.198 29 K C -0.152 176.363 176.600 -0.143 0.000 1.022 29 K CA -0.204 55.979 56.287 -0.173 0.000 1.128 29 K CB 0.466 32.881 32.500 -0.142 0.000 0.853 29 K HN 0.125 nan 8.250 nan 0.000 0.523 30 E N 1.069 121.195 120.200 -0.124 0.000 2.265 30 E HA 0.041 4.393 4.350 0.004 0.000 0.272 30 E C 0.368 176.907 176.600 -0.103 0.000 1.067 30 E CA 0.232 56.614 56.400 -0.029 0.000 0.900 30 E CB 0.836 30.621 29.700 0.141 0.000 1.017 30 E HN 0.335 nan 8.360 nan 0.000 0.431 31 A N 3.175 125.949 122.820 -0.077 0.000 2.945 31 A HA -0.260 4.062 4.320 0.004 0.000 0.263 31 A C 0.681 178.194 177.584 -0.118 0.000 1.293 31 A CA 1.414 53.395 52.037 -0.093 0.000 0.944 31 A CB -2.598 16.338 19.000 -0.106 0.000 1.093 31 A HN 0.678 nan 8.150 nan 0.000 0.786 32 I N -2.225 118.257 120.570 -0.147 0.000 3.223 32 I HA 0.813 4.985 4.170 0.004 0.000 0.317 32 I C 0.427 176.452 176.117 -0.153 0.000 1.050 32 I CA -0.890 60.314 61.300 -0.161 0.000 1.069 32 I CB 0.845 38.735 38.000 -0.182 0.000 1.406 32 I HN 0.652 nan 8.210 nan 0.000 0.596 33 I N 0.748 121.227 120.570 -0.150 0.000 2.412 33 I HA 0.575 4.747 4.170 0.004 0.000 0.296 33 I C -0.597 175.432 176.117 -0.146 0.000 0.987 33 I CA 0.013 61.240 61.300 -0.122 0.000 1.180 33 I CB 1.478 39.437 38.000 -0.069 0.000 1.340 33 I HN 0.836 nan 8.210 nan 0.000 0.455 34 E N 5.734 125.836 120.200 -0.164 0.000 2.275 34 E HA 0.606 4.958 4.350 0.004 0.000 0.270 34 E C -1.087 175.487 176.600 -0.043 0.000 0.882 34 E CA -1.048 55.254 56.400 -0.163 0.000 0.758 34 E CB 1.999 31.492 29.700 -0.345 0.000 1.195 34 E HN 0.734 nan 8.360 nan 0.000 0.419 35 V N 0.867 120.784 119.914 0.005 0.000 3.214 35 V HA 0.385 4.507 4.120 0.004 0.000 0.306 35 V C 0.041 176.199 176.094 0.106 0.000 1.078 35 V CA -0.529 61.808 62.300 0.063 0.000 1.077 35 V CB 1.330 33.183 31.823 0.049 0.000 1.121 35 V HN 0.813 nan 8.190 nan 0.000 0.468 36 D N 0.630 121.099 120.400 0.115 0.000 2.467 36 D HA 0.328 4.970 4.640 0.004 0.000 0.220 36 D C 1.090 177.433 176.300 0.072 0.000 1.103 36 D CA -0.547 53.522 54.000 0.115 0.000 0.886 36 D CB 0.769 41.623 40.800 0.091 0.000 1.025 36 D HN 0.414 nan 8.370 nan 0.000 0.514 37 R N 1.996 122.537 120.500 0.068 0.000 2.189 37 R HA -0.086 4.256 4.340 0.004 0.000 0.223 37 R C 2.063 178.382 176.300 0.031 0.000 1.092 37 R CA 0.843 56.972 56.100 0.049 0.000 0.989 37 R CB -0.979 29.351 30.300 0.050 0.000 0.876 37 R HN 0.610 nan 8.270 nan 0.000 0.457 38 S N 1.456 117.174 115.700 0.030 0.000 2.425 38 S HA -0.341 4.131 4.470 0.004 0.000 0.256 38 S C 2.180 176.760 174.600 -0.034 0.000 1.101 38 S CA 1.869 60.070 58.200 0.002 0.000 1.188 38 S CB -0.759 62.403 63.200 -0.065 0.000 1.085 38 S HN 0.415 nan 8.310 nan 0.000 0.439 39 A N 2.823 125.588 122.820 -0.092 0.000 1.873 39 A HA 0.149 4.471 4.320 0.004 0.000 0.218 39 A C 2.704 180.099 177.584 -0.314 0.000 1.193 39 A CA 2.807 54.731 52.037 -0.189 0.000 0.629 39 A CB -1.753 17.160 19.000 -0.146 0.000 0.826 39 A HN 1.221 nan 8.150 nan 0.000 0.447 40 A N -0.507 122.142 122.820 -0.286 0.000 1.892 40 A HA -0.253 4.069 4.320 0.004 0.000 0.218 40 A C 2.091 179.611 177.584 -0.107 0.000 1.188 40 A CA 2.641 54.530 52.037 -0.246 0.000 0.631 40 A CB -0.536 18.435 19.000 -0.047 0.000 0.822 40 A HN 0.462 nan 8.150 nan 0.000 0.447 41 K N -0.799 119.598 120.400 -0.005 0.000 2.074 41 K HA -0.195 4.127 4.320 0.004 0.000 0.209 41 K C 1.630 178.221 176.600 -0.014 0.000 1.048 41 K CA 2.048 58.350 56.287 0.025 0.000 0.926 41 K CB -0.415 32.141 32.500 0.093 0.000 0.713 41 K HN 0.683 nan 8.250 nan 0.000 0.444 42 H N -1.541 117.470 119.070 -0.099 0.000 2.551 42 H HA 0.266 4.824 4.556 0.003 0.000 0.266 42 H C 1.308 176.580 175.328 -0.093 0.000 0.977 42 H CA 0.778 56.777 56.048 -0.082 0.000 1.163 42 H CB 0.228 29.947 29.762 -0.072 0.000 1.381 42 H HN 0.279 nan 8.280 nan 0.000 0.581 43 A N 0.349 123.145 122.820 -0.040 0.000 2.021 43 A HA -0.022 4.300 4.320 0.004 0.000 0.216 43 A C 2.243 179.808 177.584 -0.032 0.000 1.163 43 A CA 0.461 52.463 52.037 -0.058 0.000 0.676 43 A CB -0.047 18.860 19.000 -0.155 0.000 0.818 43 A HN 0.220 nan 8.150 nan 0.000 0.453 44 R N 0.468 120.940 120.500 -0.046 0.000 2.075 44 R HA -0.166 4.177 4.340 0.004 0.000 0.232 44 R C 2.325 178.599 176.300 -0.044 0.000 1.126 44 R CA 1.812 57.888 56.100 -0.041 0.000 0.963 44 R CB -0.259 30.013 30.300 -0.045 0.000 0.858 44 R HN 0.770 nan 8.270 nan 0.000 0.435 45 K N 0.371 120.735 120.400 -0.061 0.000 2.026 45 K HA -0.111 4.212 4.320 0.004 0.000 0.208 45 K C 1.350 177.930 176.600 -0.033 0.000 1.048 45 K CA 1.295 57.547 56.287 -0.058 0.000 0.929 45 K CB -0.184 32.263 32.500 -0.089 0.000 0.713 45 K HN -0.063 nan 8.250 nan 0.000 0.439 46 E N 0.724 120.911 120.200 -0.020 0.000 2.533 46 E HA -0.061 4.291 4.350 0.004 0.000 0.203 46 E C 0.858 177.452 176.600 -0.011 0.000 1.101 46 E CA 0.944 57.339 56.400 -0.008 0.000 0.894 46 E CB -0.357 29.346 29.700 0.006 0.000 0.843 46 E HN 0.706 nan 8.360 nan 0.000 0.552 47 G N 2.583 111.372 108.800 -0.018 0.000 2.233 47 G HA2 -0.326 3.636 3.960 0.004 0.000 0.270 47 G HA3 -0.326 3.636 3.960 0.004 0.000 0.270 47 G C 0.311 175.198 174.900 -0.022 0.000 1.011 47 G CA 0.486 45.573 45.100 -0.022 0.000 0.762 47 G HN 0.267 nan 8.290 nan 0.000 0.511 48 N N 0.275 118.970 118.700 -0.009 0.000 2.466 48 N HA 0.272 5.014 4.740 0.004 0.000 0.263 48 N C 1.160 176.669 175.510 -0.002 0.000 1.178 48 N CA 0.143 53.196 53.050 0.005 0.000 0.983 48 N CB 0.774 39.287 38.487 0.042 0.000 1.331 48 N HN 0.063 nan 8.380 nan 0.000 0.500 49 V N 2.246 122.133 119.914 -0.046 0.000 3.596 49 V HA 0.004 4.126 4.120 0.004 0.000 0.289 49 V C 1.605 177.628 176.094 -0.117 0.000 1.336 49 V CA 1.149 63.392 62.300 -0.094 0.000 1.137 49 V CB -0.283 31.457 31.823 -0.139 0.000 0.966 49 V HN 0.796 nan 8.190 nan 0.000 0.428 50 T N -4.220 110.294 114.554 -0.067 0.000 3.145 50 T HA 0.183 4.535 4.350 0.004 0.000 0.281 50 T C 1.597 176.269 174.700 -0.047 0.000 1.003 50 T CA 0.587 62.647 62.100 -0.067 0.000 0.901 50 T CB 0.726 69.561 68.868 -0.055 0.000 1.112 50 T HN 0.292 nan 8.240 nan 0.000 0.535 51 G N 1.136 109.925 108.800 -0.019 0.000 2.534 51 G HA2 0.381 4.343 3.960 0.004 0.000 0.217 51 G HA3 0.381 4.343 3.960 0.004 0.000 0.217 51 G C 1.403 176.084 174.900 -0.365 0.000 1.128 51 G CA 0.148 45.186 45.100 -0.104 0.000 0.784 51 G HN 1.366 nan 8.290 nan 0.000 0.542 52 G N -0.753 107.920 108.800 -0.211 0.000 2.157 52 G HA2 -0.251 3.711 3.960 0.004 0.000 0.248 52 G HA3 -0.251 3.711 3.960 0.004 0.000 0.248 52 G C 0.218 175.003 174.900 -0.192 0.000 0.979 52 G CA 0.125 45.122 45.100 -0.172 0.000 0.650 52 G HN 0.620 nan 8.290 nan 0.000 0.529 53 H N 1.873 120.937 119.070 -0.011 0.000 2.767 53 H HA 0.289 4.847 4.556 0.004 0.000 0.316 53 H C -1.793 173.522 175.328 -0.022 0.000 1.059 53 H CA -0.738 55.306 56.048 -0.007 0.000 1.461 53 H CB 0.894 30.651 29.762 -0.009 0.000 1.475 53 H HN 0.275 nan 8.280 nan 0.000 0.531 54 P HA -0.063 nan 4.420 nan 0.000 0.272 54 P C 1.160 178.499 177.300 0.065 0.000 1.223 54 P CA -0.207 62.944 63.100 0.085 0.000 0.784 54 P CB 1.103 32.869 31.700 0.111 0.000 0.923 55 V N -0.786 119.158 119.914 0.050 0.000 3.510 55 V HA 0.093 4.215 4.120 0.004 0.000 0.270 55 V C 0.617 176.756 176.094 0.075 0.000 1.201 55 V CA 1.112 63.442 62.300 0.050 0.000 1.166 55 V CB -1.405 30.458 31.823 0.068 0.000 0.825 55 V HN 0.810 nan 8.190 nan 0.000 0.484 56 S N -1.083 114.672 115.700 0.091 0.000 2.656 56 S HA 0.441 4.913 4.470 0.004 0.000 0.265 56 S C 0.063 174.713 174.600 0.083 0.000 1.132 56 S CA -0.615 57.632 58.200 0.078 0.000 0.819 56 S CB 1.129 64.374 63.200 0.075 0.000 1.119 56 S HN 0.147 nan 8.310 nan 0.000 0.476 57 R N 0.286 120.826 120.500 0.067 0.000 2.316 57 R HA 0.123 4.465 4.340 0.004 0.000 0.202 57 R C 2.156 178.514 176.300 0.096 0.000 1.029 57 R CA 1.029 57.167 56.100 0.063 0.000 1.018 57 R CB -0.903 29.422 30.300 0.041 0.000 0.888 57 R HN 0.751 nan 8.270 nan 0.000 0.471 58 G N 1.043 109.918 108.800 0.126 0.000 2.739 58 G HA2 -0.406 3.556 3.960 0.004 0.000 0.216 58 G HA3 -0.406 3.556 3.960 0.004 0.000 0.216 58 G C 1.445 176.542 174.900 0.329 0.000 1.298 58 G CA 1.730 46.967 45.100 0.227 0.000 0.804 58 G HN 0.399 nan 8.290 nan 0.000 0.623 59 T N 1.057 115.783 114.554 0.286 0.000 2.624 59 T HA -0.260 4.092 4.350 0.004 0.000 0.266 59 T C 2.502 177.133 174.700 -0.114 0.000 1.050 59 T CA 3.210 65.388 62.100 0.131 0.000 1.163 59 T CB -0.798 68.151 68.868 0.135 0.000 0.861 59 T HN 0.785 nan 8.240 nan 0.000 0.443 60 A N 1.960 124.756 122.820 -0.040 0.000 1.892 60 A HA -0.165 4.157 4.320 0.004 0.000 0.218 60 A C 2.487 180.039 177.584 -0.055 0.000 1.188 60 A CA 2.267 54.264 52.037 -0.067 0.000 0.631 60 A CB -0.804 18.196 19.000 0.000 0.000 0.822 60 A HN 0.698 nan 8.150 nan 0.000 0.447 61 K N -1.107 119.299 120.400 0.008 0.000 1.991 61 K HA -0.177 4.146 4.320 0.004 0.000 0.212 61 K C 1.937 178.494 176.600 -0.071 0.000 1.049 61 K CA 1.579 57.866 56.287 0.001 0.000 0.932 61 K CB -0.606 31.939 32.500 0.075 0.000 0.717 61 K HN 0.413 nan 8.250 nan 0.000 0.441 62 L N 1.880 122.978 121.223 -0.210 0.000 2.187 62 L HA -0.179 4.163 4.340 0.004 0.000 0.213 62 L C 2.454 179.116 176.870 -0.347 0.000 1.100 62 L CA 1.504 56.036 54.840 -0.513 0.000 0.765 62 L CB -0.495 40.962 42.059 -1.002 0.000 0.904 62 L HN 0.113 nan 8.230 nan 0.000 0.437 63 R N -1.357 118.873 120.500 -0.450 0.000 2.061 63 R HA -0.274 4.068 4.340 0.004 0.000 0.230 63 R C 2.289 178.531 176.300 -0.096 0.000 1.140 63 R CA 1.991 57.822 56.100 -0.449 0.000 0.940 63 R CB -1.230 28.774 30.300 -0.494 0.000 0.839 63 R HN 0.483 nan 8.270 nan 0.000 0.429 64 W N 1.276 122.466 121.300 -0.184 0.000 2.296 64 W HA -0.267 4.395 4.660 0.003 0.000 0.296 64 W C 1.379 177.880 176.519 -0.031 0.000 1.220 64 W CA 1.932 59.222 57.345 -0.092 0.000 1.223 64 W CB -0.061 29.349 29.460 -0.083 0.000 1.139 64 W HN 0.183 nan 8.180 nan 0.000 0.534 65 L N -0.560 120.793 121.223 0.217 0.000 2.084 65 L HA -0.148 4.194 4.340 0.004 0.000 0.202 65 L C 2.659 179.544 176.870 0.024 0.000 1.074 65 L CA 1.222 56.185 54.840 0.205 0.000 0.757 65 L CB -1.603 40.520 42.059 0.107 0.000 0.918 65 L HN 0.042 nan 8.230 nan 0.000 0.444 66 V N -2.137 117.764 119.914 -0.020 0.000 2.515 66 V HA -0.200 3.922 4.120 0.004 0.000 0.250 66 V C 1.935 177.966 176.094 -0.106 0.000 1.058 66 V CA 1.612 63.891 62.300 -0.035 0.000 1.064 66 V CB -0.576 31.279 31.823 0.052 0.000 0.675 66 V HN 0.453 nan 8.190 nan 0.000 0.461 67 E N 0.064 120.185 120.200 -0.133 0.000 2.268 67 E HA -0.096 4.256 4.350 0.004 0.000 0.195 67 E C 2.168 178.582 176.600 -0.310 0.000 0.995 67 E CA 0.870 57.158 56.400 -0.186 0.000 0.836 67 E CB -0.041 29.555 29.700 -0.173 0.000 0.763 67 E HN 0.606 nan 8.360 nan 0.000 0.491 68 R N -0.294 119.933 120.500 -0.455 0.000 2.334 68 R HA 0.170 4.512 4.340 0.004 0.000 0.216 68 R C 0.009 175.905 176.300 -0.674 0.000 0.905 68 R CA -0.048 55.675 56.100 -0.629 0.000 1.064 68 R CB 0.543 30.301 30.300 -0.903 0.000 1.046 68 R HN -0.061 nan 8.270 nan 0.000 0.508 69 R N -1.728 118.497 120.500 -0.458 0.000 3.862 69 R HA -0.171 4.171 4.340 0.004 0.000 0.398 69 R C 0.152 176.267 176.300 -0.308 0.000 1.110 69 R CA 0.717 56.610 56.100 -0.346 0.000 1.010 69 R CB -2.793 27.317 30.300 -0.317 0.000 1.613 69 R HN 0.269 nan 8.270 nan 0.000 0.530 70 F N 1.021 120.881 119.950 -0.149 0.000 2.546 70 F HA -0.043 4.486 4.527 0.004 0.000 0.298 70 F C 1.093 176.794 175.800 -0.164 0.000 1.120 70 F CA 0.409 58.333 58.000 -0.126 0.000 1.456 70 F CB 0.221 39.171 39.000 -0.084 0.000 1.088 70 F HN 0.028 nan 8.300 nan 0.000 0.572 71 L N -2.905 118.306 121.223 -0.020 0.000 2.710 71 L HA 0.472 4.814 4.340 0.004 0.000 0.260 71 L C -1.134 175.678 176.870 -0.097 0.000 0.993 71 L CA -1.918 52.862 54.840 -0.100 0.000 0.877 71 L CB 1.362 43.341 42.059 -0.133 0.000 1.461 71 L HN -0.232 nan 8.230 nan 0.000 0.413 72 E N 1.978 122.118 120.200 -0.100 0.000 2.731 72 E HA 0.339 4.691 4.350 0.004 0.000 0.248 72 E C -2.601 173.950 176.600 -0.081 0.000 1.084 72 E CA -1.598 54.750 56.400 -0.087 0.000 0.776 72 E CB 1.774 31.427 29.700 -0.078 0.000 1.404 72 E HN 0.502 nan 8.360 nan 0.000 0.395 73 P HA -0.077 nan 4.420 nan 0.000 0.256 73 P C -0.430 176.826 177.300 -0.074 0.000 1.173 73 P CA 0.412 63.460 63.100 -0.087 0.000 0.768 73 P CB 0.536 32.164 31.700 -0.120 0.000 0.758 74 V N 2.828 122.710 119.914 -0.054 0.000 2.925 74 V HA 0.673 4.795 4.120 0.004 0.000 0.311 74 V C 1.013 177.088 176.094 -0.032 0.000 1.104 74 V CA 0.160 62.434 62.300 -0.043 0.000 0.954 74 V CB 1.349 33.154 31.823 -0.031 0.000 1.022 74 V HN 0.937 nan 8.190 nan 0.000 0.427 75 G N 2.746 111.525 108.800 -0.034 0.000 2.596 75 G HA2 -0.313 3.649 3.960 0.004 0.000 0.295 75 G HA3 -0.313 3.649 3.960 0.004 0.000 0.295 75 G C 0.164 175.046 174.900 -0.030 0.000 1.240 75 G CA 0.767 45.851 45.100 -0.027 0.000 0.985 75 G HN 1.020 nan 8.290 nan 0.000 0.555 76 K N -0.050 120.342 120.400 -0.014 0.000 2.379 76 K HA 0.480 4.803 4.320 0.004 0.000 0.284 76 K C -0.444 176.150 176.600 -0.010 0.000 1.044 76 K CA -0.416 55.863 56.287 -0.013 0.000 0.974 76 K CB 0.612 33.117 32.500 0.009 0.000 0.962 76 K HN 0.410 nan 8.250 nan 0.000 0.474 77 V N 6.578 126.472 119.914 -0.032 0.000 2.448 77 V HA 0.363 4.485 4.120 0.004 0.000 0.295 77 V C -0.255 175.809 176.094 -0.051 0.000 1.025 77 V CA -0.908 61.372 62.300 -0.033 0.000 0.859 77 V CB 1.455 33.249 31.823 -0.048 0.000 0.988 77 V HN 0.710 nan 8.190 nan 0.000 0.431 78 I N 3.859 124.405 120.570 -0.040 0.000 2.441 78 I HA 0.531 4.703 4.170 0.004 0.000 0.295 78 I C -0.648 175.399 176.117 -0.116 0.000 0.994 78 I CA -0.326 60.915 61.300 -0.099 0.000 1.144 78 I CB 1.982 39.965 38.000 -0.029 0.000 1.314 78 I HN 0.608 nan 8.210 nan 0.000 0.445 79 D N 5.560 125.855 120.400 -0.174 0.000 2.649 79 D HA 0.488 5.130 4.640 0.004 0.000 0.249 79 D C -1.309 174.870 176.300 -0.202 0.000 1.112 79 D CA -0.378 53.553 54.000 -0.114 0.000 0.850 79 D CB 1.606 42.393 40.800 -0.022 0.000 1.399 79 D HN 0.055 nan 8.370 nan 0.000 0.503 80 L N 2.527 123.616 121.223 -0.225 0.000 2.295 80 L HA 0.626 4.968 4.340 0.004 0.000 0.285 80 L C 0.997 177.738 176.870 -0.215 0.000 1.035 80 L CA -0.177 54.503 54.840 -0.266 0.000 0.806 80 L CB 1.293 43.101 42.059 -0.419 0.000 1.214 80 L HN 0.704 nan 8.230 nan 0.000 0.426 81 G N 2.795 111.494 108.800 -0.169 0.000 2.387 81 G HA2 -0.243 3.719 3.960 0.004 0.000 0.270 81 G HA3 -0.243 3.719 3.960 0.004 0.000 0.270 81 G C 0.592 175.389 174.900 -0.171 0.000 0.957 81 G CA 0.206 45.218 45.100 -0.148 0.000 1.352 81 G HN 0.846 nan 8.290 nan 0.000 0.457 82 C N 1.250 120.479 119.300 -0.118 0.000 2.912 82 C HA 0.594 5.056 4.460 0.004 0.000 0.274 82 C C 2.627 177.571 174.990 -0.077 0.000 1.248 82 C CA 0.420 59.365 59.018 -0.120 0.000 1.694 82 C CB -0.933 26.759 27.740 -0.079 0.000 2.024 82 C HN 2.163 nan 8.230 nan 0.000 0.605 83 G N 1.716 110.493 108.800 -0.038 0.000 2.660 83 G HA2 -0.364 3.598 3.960 0.004 0.000 0.321 83 G HA3 -0.364 3.598 3.960 0.004 0.000 0.321 83 G C 1.093 176.014 174.900 0.035 0.000 1.246 83 G CA 1.025 46.126 45.100 0.001 0.000 1.000 83 G HN 0.404 nan 8.290 nan 0.000 0.550 84 R N 1.124 121.654 120.500 0.051 0.000 2.073 84 R HA 0.269 4.611 4.340 0.004 0.000 0.229 84 R C 2.114 178.519 176.300 0.174 0.000 1.120 84 R CA 1.613 57.774 56.100 0.102 0.000 0.967 84 R CB -0.235 30.122 30.300 0.094 0.000 0.862 84 R HN 1.790 nan 8.270 nan 0.000 0.436 85 G N -1.818 107.081 108.800 0.165 0.000 2.240 85 G HA2 -0.131 3.831 3.960 0.004 0.000 0.181 85 G HA3 -0.131 3.831 3.960 0.004 0.000 0.181 85 G C 0.702 175.818 174.900 0.359 0.000 1.028 85 G CA -0.070 45.168 45.100 0.230 0.000 0.760 85 G HN 0.428 nan 8.290 nan 0.000 0.508 86 G N 0.526 109.501 108.800 0.293 0.000 2.491 86 G HA2 -0.179 3.783 3.960 0.004 0.000 0.218 86 G HA3 -0.179 3.783 3.960 0.004 0.000 0.218 86 G C 1.467 176.660 174.900 0.489 0.000 1.180 86 G CA 1.780 47.096 45.100 0.361 0.000 0.774 86 G HN 0.371 nan 8.290 nan 0.000 0.562 87 W N 0.344 121.726 121.300 0.137 0.000 2.363 87 W HA 0.020 4.682 4.660 0.003 0.000 0.296 87 W C 2.822 179.410 176.519 0.115 0.000 1.212 87 W CA 0.156 57.584 57.345 0.139 0.000 1.260 87 W CB -1.273 28.233 29.460 0.077 0.000 1.131 87 W HN 0.209 nan 8.180 nan 0.000 0.530 88 C N -1.707 117.747 119.300 0.256 0.000 2.462 88 C HA -0.197 4.265 4.460 0.004 0.000 0.278 88 C C 2.434 177.438 174.990 0.023 0.000 1.253 88 C CA 0.594 59.634 59.018 0.037 0.000 1.713 88 C CB -1.587 26.061 27.740 -0.154 0.000 2.049 88 C HN 0.248 nan 8.230 nan 0.000 0.477 89 Y N -0.602 119.797 120.300 0.165 0.000 2.384 89 Y HA -0.190 4.362 4.550 0.003 0.000 0.289 89 Y C 2.330 178.339 175.900 0.182 0.000 1.152 89 Y CA 1.724 59.921 58.100 0.161 0.000 1.258 89 Y CB -0.754 37.811 38.460 0.175 0.000 0.979 89 Y HN 0.484 nan 8.280 nan 0.000 0.549 90 Y N -0.668 119.763 120.300 0.220 0.000 2.314 90 Y HA -0.131 4.422 4.550 0.004 0.000 0.294 90 Y C 2.057 177.997 175.900 0.067 0.000 1.119 90 Y CA 1.002 59.183 58.100 0.135 0.000 1.179 90 Y CB -0.225 38.294 38.460 0.097 0.000 1.025 90 Y HN -0.031 nan 8.280 nan 0.000 0.541 91 M N -0.081 119.422 119.600 -0.162 0.000 2.175 91 M HA -0.042 4.440 4.480 0.004 0.000 0.264 91 M C 2.340 178.516 176.300 -0.206 0.000 1.063 91 M CA 1.406 56.546 55.300 -0.267 0.000 1.119 91 M CB -1.575 30.954 32.600 -0.118 0.000 1.377 91 M HN 0.407 nan 8.290 nan 0.000 0.415 92 A N 0.528 123.281 122.820 -0.113 0.000 2.186 92 A HA -0.122 4.200 4.320 0.004 0.000 0.219 92 A C 2.163 179.664 177.584 -0.139 0.000 1.159 92 A CA 2.037 54.006 52.037 -0.114 0.000 0.680 92 A CB -1.042 17.925 19.000 -0.055 0.000 0.787 92 A HN 0.634 nan 8.150 nan 0.000 0.467 93 T N -3.571 110.917 114.554 -0.109 0.000 3.060 93 T HA 0.125 4.477 4.350 0.004 0.000 0.249 93 T C 0.554 175.220 174.700 -0.058 0.000 1.079 93 T CA -0.132 61.967 62.100 -0.002 0.000 1.013 93 T CB -0.040 68.895 68.868 0.111 0.000 0.975 93 T HN 0.261 nan 8.240 nan 0.000 0.518 94 Q N 2.023 121.713 119.800 -0.184 0.000 2.267 94 Q HA 0.285 4.627 4.340 0.004 0.000 0.255 94 Q C 0.995 176.933 176.000 -0.103 0.000 0.923 94 Q CA -0.483 55.218 55.803 -0.170 0.000 0.925 94 Q CB 1.687 30.271 28.738 -0.256 0.000 1.195 94 Q HN 0.304 nan 8.270 nan 0.000 0.417 95 K N 2.676 123.036 120.400 -0.066 0.000 2.023 95 K HA -0.239 4.083 4.320 0.004 0.000 0.227 95 K C 1.174 177.741 176.600 -0.055 0.000 1.054 95 K CA 1.654 57.914 56.287 -0.045 0.000 0.977 95 K CB -0.374 32.103 32.500 -0.039 0.000 0.733 95 K HN 0.465 nan 8.250 nan 0.000 0.451 96 R N 1.157 121.620 120.500 -0.062 0.000 2.323 96 R HA 0.091 4.433 4.340 0.004 0.000 0.198 96 R C 0.288 176.550 176.300 -0.063 0.000 0.988 96 R CA 0.099 56.165 56.100 -0.056 0.000 1.041 96 R CB -0.355 29.914 30.300 -0.052 0.000 0.926 96 R HN 0.061 nan 8.270 nan 0.000 0.476 97 V N 2.798 122.663 119.914 -0.081 0.000 2.432 97 V HA 0.065 4.187 4.120 0.004 0.000 0.275 97 V C 1.200 177.241 176.094 -0.089 0.000 1.043 97 V CA -0.211 62.037 62.300 -0.086 0.000 0.925 97 V CB 1.432 33.190 31.823 -0.109 0.000 0.985 97 V HN 0.295 nan 8.190 nan 0.000 0.466 98 Q N 2.807 122.561 119.800 -0.077 0.000 2.139 98 Q HA 0.456 4.798 4.340 0.004 0.000 0.219 98 Q C 0.029 175.978 176.000 -0.085 0.000 0.805 98 Q CA -0.230 55.524 55.803 -0.082 0.000 1.024 98 Q CB 1.353 30.053 28.738 -0.064 0.000 1.163 98 Q HN 0.793 nan 8.270 nan 0.000 0.485 99 E N 0.513 120.663 120.200 -0.084 0.000 2.647 99 E HA 0.277 4.630 4.350 0.004 0.000 0.320 99 E C -1.920 174.628 176.600 -0.086 0.000 0.951 99 E CA -0.387 55.963 56.400 -0.084 0.000 0.809 99 E CB 2.128 31.792 29.700 -0.061 0.000 1.295 99 E HN 0.084 nan 8.360 nan 0.000 0.407 100 V N 4.438 124.288 119.914 -0.105 0.000 2.459 100 V HA 0.670 4.793 4.120 0.004 0.000 0.295 100 V C -0.103 175.907 176.094 -0.140 0.000 1.029 100 V CA -0.698 61.533 62.300 -0.115 0.000 0.874 100 V CB 1.734 33.481 31.823 -0.127 0.000 0.985 100 V HN 0.525 nan 8.190 nan 0.000 0.438 101 R N 2.346 122.743 120.500 -0.172 0.000 2.515 101 R HA 0.616 4.958 4.340 0.004 0.000 0.291 101 R C -0.408 175.651 176.300 -0.401 0.000 1.046 101 R CA -0.269 55.674 56.100 -0.262 0.000 0.914 101 R CB 2.027 32.181 30.300 -0.243 0.000 1.191 101 R HN 0.935 nan 8.270 nan 0.000 0.435 102 G N 2.761 111.316 108.800 -0.407 0.000 2.448 102 G HA2 0.613 4.575 3.960 0.004 0.000 0.324 102 G HA3 0.613 4.575 3.960 0.004 0.000 0.324 102 G C -1.423 173.238 174.900 -0.397 0.000 1.203 102 G CA -0.287 44.582 45.100 -0.386 0.000 0.954 102 G HN 0.429 nan 8.290 nan 0.000 0.480 103 Y N 0.069 120.330 120.300 -0.065 0.000 2.485 103 Y HA 0.694 5.246 4.550 0.004 0.000 0.345 103 Y C 0.464 176.315 175.900 -0.082 0.000 0.998 103 Y CA -0.759 57.307 58.100 -0.057 0.000 1.059 103 Y CB 3.268 41.696 38.460 -0.054 0.000 1.234 103 Y HN 0.558 nan 8.280 nan 0.000 0.461 104 T N 0.632 115.256 114.554 0.117 0.000 2.840 104 T HA 0.147 4.500 4.350 0.004 0.000 0.317 104 T C 0.289 174.988 174.700 -0.002 0.000 1.401 104 T CA -1.176 60.938 62.100 0.025 0.000 1.028 104 T CB 2.167 71.049 68.868 0.025 0.000 1.317 104 T HN 0.541 nan 8.240 nan 0.000 0.495 105 K N 1.261 121.629 120.400 -0.053 0.000 2.057 105 K HA 0.257 4.579 4.320 0.004 0.000 0.207 105 K C 1.223 177.788 176.600 -0.058 0.000 1.049 105 K CA 1.757 57.971 56.287 -0.122 0.000 0.931 105 K CB -0.875 31.417 32.500 -0.346 0.000 0.714 105 K HN 1.054 nan 8.250 nan 0.000 0.440 106 G N -0.864 107.949 108.800 0.021 0.000 2.682 106 G HA2 0.054 4.017 3.960 0.004 0.000 0.256 106 G HA3 0.054 4.017 3.960 0.004 0.000 0.256 106 G C 0.413 175.363 174.900 0.083 0.000 1.333 106 G CA -0.231 44.909 45.100 0.066 0.000 0.904 106 G HN 1.121 nan 8.290 nan 0.000 0.569 107 G N -1.529 107.320 108.800 0.081 0.000 2.829 107 G HA2 0.254 4.216 3.960 0.004 0.000 0.628 107 G HA3 0.254 4.216 3.960 0.004 0.000 0.628 107 G C -1.518 173.456 174.900 0.124 0.000 1.412 107 G CA 0.496 45.647 45.100 0.085 0.000 0.864 107 G HN 1.609 nan 8.290 nan 0.000 0.544 108 P HA 0.213 nan 4.420 nan 0.000 0.259 108 P C 1.301 178.665 177.300 0.107 0.000 1.163 108 P CA 2.057 65.209 63.100 0.087 0.000 0.760 108 P CB 0.180 31.920 31.700 0.067 0.000 0.762 109 G N 2.359 111.178 108.800 0.031 0.000 2.284 109 G HA2 -0.206 3.756 3.960 0.004 0.000 0.247 109 G HA3 -0.206 3.756 3.960 0.004 0.000 0.247 109 G C 0.168 174.942 174.900 -0.209 0.000 1.012 109 G CA -0.145 44.910 45.100 -0.075 0.000 0.618 109 G HN 0.746 nan 8.290 nan 0.000 0.521 110 H N 1.753 120.833 119.070 0.016 0.000 2.476 110 H HA 0.472 5.031 4.556 0.004 0.000 0.328 110 H C 0.234 175.571 175.328 0.015 0.000 1.073 110 H CA -0.627 55.430 56.048 0.014 0.000 1.229 110 H CB 1.237 31.008 29.762 0.015 0.000 1.432 110 H HN 0.410 nan 8.280 nan 0.000 0.477 111 E N 1.927 122.174 120.200 0.079 0.000 2.458 111 E HA -0.028 4.324 4.350 0.004 0.000 0.264 111 E C 0.169 176.816 176.600 0.078 0.000 1.097 111 E CA 0.485 56.922 56.400 0.061 0.000 0.973 111 E CB 0.730 30.454 29.700 0.040 0.000 0.963 111 E HN 0.475 nan 8.360 nan 0.000 0.451 112 E N 1.452 121.691 120.200 0.065 0.000 2.227 112 E HA 0.325 4.677 4.350 0.004 0.000 0.268 112 E C -2.346 174.296 176.600 0.071 0.000 0.907 112 E CA -2.238 54.202 56.400 0.067 0.000 0.786 112 E CB 1.428 31.164 29.700 0.061 0.000 1.191 112 E HN 0.237 nan 8.360 nan 0.000 0.411 113 P HA -0.013 nan 4.420 nan 0.000 0.265 113 P C -0.757 176.613 177.300 0.116 0.000 1.193 113 P CA 0.283 63.442 63.100 0.097 0.000 0.765 113 P CB 0.442 32.193 31.700 0.083 0.000 0.823 114 Q N 2.407 122.304 119.800 0.161 0.000 2.290 114 Q HA 0.362 4.704 4.340 0.004 0.000 0.259 114 Q C -0.929 175.197 176.000 0.211 0.000 0.941 114 Q CA -0.136 55.752 55.803 0.142 0.000 0.912 114 Q CB 0.454 29.258 28.738 0.110 0.000 1.244 114 Q HN 0.376 nan 8.270 nan 0.000 0.441 115 L N 5.254 126.562 121.223 0.141 0.000 2.282 115 L HA 0.416 4.758 4.340 0.004 0.000 0.287 115 L C -0.196 176.698 176.870 0.039 0.000 1.075 115 L CA -0.705 54.232 54.840 0.162 0.000 0.839 115 L CB 0.079 42.206 42.059 0.113 0.000 1.219 115 L HN 0.466 nan 8.230 nan 0.000 0.434 116 V N 2.150 122.064 119.914 -0.001 0.000 3.181 116 V HA 0.581 4.703 4.120 0.004 0.000 0.314 116 V C -0.299 175.631 176.094 -0.273 0.000 1.173 116 V CA -0.736 61.429 62.300 -0.224 0.000 1.052 116 V CB 1.998 33.579 31.823 -0.403 0.000 1.123 116 V HN 0.824 nan 8.190 nan 0.000 0.454 117 Q N 1.069 120.613 119.800 -0.427 0.000 2.656 117 Q HA 0.483 4.825 4.340 0.004 0.000 0.389 117 Q C -0.094 175.761 176.000 -0.241 0.000 0.883 117 Q CA -0.176 55.168 55.803 -0.766 0.000 1.056 117 Q CB 0.466 28.462 28.738 -1.236 0.000 1.391 117 Q HN 0.991 nan 8.270 nan 0.000 0.399 118 S N -0.415 115.286 115.700 0.001 0.000 2.641 118 S HA 0.182 4.654 4.470 0.004 0.000 0.261 118 S C -0.064 174.780 174.600 0.407 0.000 1.257 118 S CA -0.712 57.572 58.200 0.141 0.000 0.983 118 S CB 0.185 63.431 63.200 0.078 0.000 0.990 118 S HN 0.446 nan 8.310 nan 0.000 0.572 119 Y N 1.754 122.179 120.300 0.208 0.000 2.804 119 Y HA 0.322 4.873 4.550 0.003 0.000 0.338 119 Y C 1.493 177.517 175.900 0.206 0.000 1.252 119 Y CA 0.705 58.926 58.100 0.203 0.000 1.576 119 Y CB -0.869 37.656 38.460 0.108 0.000 1.223 119 Y HN 1.215 nan 8.280 nan 0.000 0.536 120 G N 6.178 114.813 108.800 -0.275 0.000 2.160 120 G HA2 -0.299 3.663 3.960 0.004 0.000 0.244 120 G HA3 -0.299 3.663 3.960 0.004 0.000 0.244 120 G C 0.838 175.634 174.900 -0.173 0.000 1.022 120 G CA 0.342 45.199 45.100 -0.405 0.000 0.741 120 G HN 0.976 nan 8.290 nan 0.000 0.508 121 W N 1.382 122.698 121.300 0.027 0.000 2.392 121 W HA -0.150 4.511 4.660 0.002 0.000 0.279 121 W C 1.536 178.078 176.519 0.039 0.000 1.225 121 W CA 1.159 58.586 57.345 0.136 0.000 1.233 121 W CB -1.297 28.303 29.460 0.233 0.000 1.122 121 W HN 0.512 nan 8.180 nan 0.000 0.561 122 N N 1.715 119.783 118.700 -1.053 0.000 2.443 122 N HA -0.189 4.553 4.740 0.004 0.000 0.184 122 N C 1.231 176.485 175.510 -0.427 0.000 1.037 122 N CA 1.364 53.845 53.050 -0.948 0.000 0.896 122 N CB -0.780 37.055 38.487 -1.087 0.000 0.959 122 N HN 0.147 nan 8.380 nan 0.000 0.442 123 I N 1.241 121.617 120.570 -0.324 0.000 3.578 123 I HA 0.089 4.262 4.170 0.004 0.000 0.295 123 I C 0.971 176.993 176.117 -0.158 0.000 1.280 123 I CA 0.063 61.233 61.300 -0.216 0.000 1.347 123 I CB -0.759 37.118 38.000 -0.206 0.000 1.051 123 I HN 0.013 nan 8.210 nan 0.000 0.460 124 V N -0.576 119.253 119.914 -0.141 0.000 2.581 124 V HA 0.643 4.766 4.120 0.004 0.000 0.303 124 V C -0.307 175.728 176.094 -0.100 0.000 1.041 124 V CA -0.066 62.150 62.300 -0.141 0.000 0.907 124 V CB 2.033 33.724 31.823 -0.221 0.000 0.994 124 V HN 0.131 nan 8.190 nan 0.000 0.442 125 T N 7.802 122.294 114.554 -0.103 0.000 2.809 125 T HA 0.616 4.968 4.350 0.004 0.000 0.284 125 T C -0.444 174.208 174.700 -0.081 0.000 0.992 125 T CA -0.240 61.825 62.100 -0.058 0.000 0.957 125 T CB 1.091 69.936 68.868 -0.038 0.000 0.942 125 T HN 0.794 nan 8.240 nan 0.000 0.439 126 M N 3.186 122.765 119.600 -0.035 0.000 2.243 126 M HA 0.461 4.943 4.480 0.004 0.000 0.324 126 M C -0.294 176.042 176.300 0.060 0.000 1.031 126 M CA -0.714 54.570 55.300 -0.026 0.000 0.949 126 M CB 2.119 34.701 32.600 -0.030 0.000 1.615 126 M HN 0.182 nan 8.290 nan 0.000 0.430 127 K N 1.617 122.099 120.400 0.137 0.000 2.274 127 K HA 0.560 4.882 4.320 0.004 0.000 0.262 127 K C -0.717 175.984 176.600 0.168 0.000 0.961 127 K CA -0.361 56.047 56.287 0.201 0.000 0.833 127 K CB 2.352 35.059 32.500 0.346 0.000 1.102 127 K HN 0.636 nan 8.250 nan 0.000 0.436 128 S N 0.354 116.116 115.700 0.103 0.000 2.747 128 S HA 0.583 5.055 4.470 0.004 0.000 0.300 128 S C 0.740 175.369 174.600 0.049 0.000 1.121 128 S CA 0.495 58.739 58.200 0.073 0.000 0.995 128 S CB 1.121 64.359 63.200 0.063 0.000 1.113 128 S HN 0.882 nan 8.310 nan 0.000 0.547 129 G N 0.047 108.865 108.800 0.030 0.000 2.168 129 G HA2 -0.190 3.772 3.960 0.004 0.000 0.257 129 G HA3 -0.190 3.772 3.960 0.004 0.000 0.257 129 G C -0.106 174.796 174.900 0.002 0.000 0.997 129 G CA 0.424 45.533 45.100 0.015 0.000 0.708 129 G HN 0.949 nan 8.290 nan 0.000 0.520 130 V N 0.850 120.759 119.914 -0.008 0.000 2.398 130 V HA 0.497 4.619 4.120 0.004 0.000 0.286 130 V C -0.160 175.895 176.094 -0.065 0.000 1.026 130 V CA -0.884 61.391 62.300 -0.041 0.000 0.868 130 V CB 1.914 33.683 31.823 -0.091 0.000 0.982 130 V HN 0.318 nan 8.190 nan 0.000 0.443 131 D N 3.796 124.155 120.400 -0.068 0.000 2.373 131 D HA 0.221 4.863 4.640 0.004 0.000 0.227 131 D C 0.798 176.974 176.300 -0.207 0.000 1.091 131 D CA -0.279 53.622 54.000 -0.164 0.000 0.840 131 D CB 2.163 42.823 40.800 -0.232 0.000 1.060 131 D HN 0.256 nan 8.370 nan 0.000 0.502 132 V N 4.358 124.120 119.914 -0.253 0.000 3.026 132 V HA -0.192 3.930 4.120 0.004 0.000 0.265 132 V C 1.690 177.615 176.094 -0.281 0.000 1.121 132 V CA 1.210 63.365 62.300 -0.241 0.000 1.142 132 V CB -0.769 30.843 31.823 -0.351 0.000 0.730 132 V HN 0.551 nan 8.190 nan 0.000 0.503 133 F N -1.614 118.162 119.950 -0.289 0.000 2.780 133 F HA 0.050 4.580 4.527 0.004 0.000 0.299 133 F C 1.585 177.358 175.800 -0.044 0.000 1.146 133 F CA 0.857 58.708 58.000 -0.248 0.000 1.428 133 F CB -0.032 38.714 39.000 -0.423 0.000 1.115 133 F HN 0.236 nan 8.300 nan 0.000 0.583 134 Y N -1.611 118.798 120.300 0.181 0.000 2.471 134 Y HA 0.240 4.792 4.550 0.004 0.000 0.249 134 Y C 0.878 176.815 175.900 0.063 0.000 1.116 134 Y CA -0.858 57.309 58.100 0.111 0.000 1.240 134 Y CB 0.436 38.944 38.460 0.080 0.000 1.251 134 Y HN -0.308 nan 8.280 nan 0.000 0.527 135 R N 3.723 124.325 120.500 0.171 0.000 2.221 135 R HA 0.280 4.622 4.340 0.004 0.000 0.327 135 R C -2.725 173.618 176.300 0.071 0.000 1.033 135 R CA -1.806 54.351 56.100 0.095 0.000 0.887 135 R CB 0.464 30.785 30.300 0.036 0.000 1.057 135 R HN -0.114 nan 8.270 nan 0.000 0.455 136 P HA -0.025 nan 4.420 nan 0.000 0.268 136 P C -0.536 176.499 177.300 -0.440 0.000 1.204 136 P CA -0.105 62.887 63.100 -0.180 0.000 0.768 136 P CB 1.383 33.017 31.700 -0.110 0.000 0.842 137 S N 2.141 117.335 115.700 -0.842 0.000 2.566 137 S HA 0.040 4.513 4.470 0.004 0.000 0.280 137 S C 0.119 174.328 174.600 -0.652 0.000 1.343 137 S CA 0.168 57.466 58.200 -1.503 0.000 1.036 137 S CB 0.006 62.381 63.200 -1.375 0.000 0.866 137 S HN 0.456 nan 8.310 nan 0.000 0.526 138 E N 1.080 120.987 120.200 -0.488 0.000 2.449 138 E HA 0.507 4.860 4.350 0.004 0.000 0.254 138 E C -1.074 175.641 176.600 0.191 0.000 0.907 138 E CA -0.981 55.417 56.400 -0.002 0.000 0.840 138 E CB 1.228 31.018 29.700 0.150 0.000 1.459 138 E HN 0.620 nan 8.360 nan 0.000 0.407 139 C N 1.078 120.501 119.300 0.205 0.000 2.366 139 C HA 0.766 5.229 4.460 0.004 0.000 0.345 139 C C 0.001 175.101 174.990 0.184 0.000 1.209 139 C CA -0.551 58.608 59.018 0.235 0.000 2.050 139 C CB -0.726 27.097 27.740 0.138 0.000 2.359 139 C HN 0.761 nan 8.230 nan 0.000 0.527 140 C N 1.006 120.409 119.300 0.173 0.000 3.311 140 C HA 0.533 4.995 4.460 0.004 0.000 0.325 140 C C 0.212 175.261 174.990 0.099 0.000 1.352 140 C CA -0.595 58.494 59.018 0.118 0.000 1.308 140 C CB 1.004 28.817 27.740 0.121 0.000 1.619 140 C HN 0.839 nan 8.230 nan 0.000 0.469 141 D N 0.303 120.741 120.400 0.063 0.000 2.366 141 D HA 0.117 4.759 4.640 0.004 0.000 0.205 141 D C 0.571 176.901 176.300 0.050 0.000 1.022 141 D CA 1.339 55.371 54.000 0.053 0.000 0.868 141 D CB 0.845 41.661 40.800 0.027 0.000 0.953 141 D HN 0.859 nan 8.370 nan 0.000 0.514 142 T N 0.382 114.961 114.554 0.042 0.000 3.109 142 T HA 0.405 4.757 4.350 0.004 0.000 0.311 142 T C -1.384 173.339 174.700 0.039 0.000 1.011 142 T CA -0.815 61.306 62.100 0.036 0.000 1.026 142 T CB 1.431 70.297 68.868 -0.004 0.000 1.047 142 T HN -0.132 nan 8.240 nan 0.000 0.448 143 L N 4.997 126.256 121.223 0.060 0.000 2.352 143 L HA 0.893 5.235 4.340 0.004 0.000 0.269 143 L C -1.373 175.529 176.870 0.054 0.000 1.034 143 L CA -0.822 54.032 54.840 0.022 0.000 0.806 143 L CB 1.303 43.348 42.059 -0.022 0.000 1.244 143 L HN 0.805 nan 8.230 nan 0.000 0.447 144 L N 3.244 124.487 121.223 0.034 0.000 2.466 144 L HA 0.609 4.952 4.340 0.004 0.000 0.258 144 L C -1.432 175.488 176.870 0.083 0.000 0.973 144 L CA -0.623 54.327 54.840 0.184 0.000 0.826 144 L CB 2.160 44.424 42.059 0.342 0.000 1.372 144 L HN 0.711 nan 8.230 nan 0.000 0.409 145 C N 0.578 119.985 119.300 0.178 0.000 3.082 145 C HA 0.572 5.034 4.460 0.004 0.000 0.324 145 C C -0.908 174.073 174.990 -0.015 0.000 1.210 145 C CA -0.228 58.772 59.018 -0.030 0.000 1.366 145 C CB 1.947 29.630 27.740 -0.095 0.000 1.756 145 C HN 0.970 nan 8.230 nan 0.000 0.485 146 D N 2.448 122.718 120.400 -0.216 0.000 2.740 146 D HA 0.350 4.992 4.640 0.004 0.000 0.305 146 D C -0.244 175.949 176.300 -0.178 0.000 1.583 146 D CA 0.045 53.878 54.000 -0.278 0.000 0.790 146 D CB 0.073 40.390 40.800 -0.804 0.000 1.187 146 D HN 0.594 nan 8.370 nan 0.000 0.447 147 I N 0.370 120.863 120.570 -0.127 0.000 2.519 147 I HA 0.552 4.724 4.170 0.004 0.000 0.287 147 I C 0.800 176.909 176.117 -0.013 0.000 1.047 147 I CA -0.037 61.221 61.300 -0.070 0.000 1.381 147 I CB 1.693 39.639 38.000 -0.091 0.000 1.417 147 I HN 0.170 nan 8.210 nan 0.000 0.540 148 G N 5.050 113.866 108.800 0.027 0.000 2.802 148 G HA2 0.081 4.043 3.960 0.004 0.000 0.273 148 G HA3 0.081 4.043 3.960 0.004 0.000 0.273 148 G C -0.954 173.982 174.900 0.060 0.000 3.313 148 G CA -0.703 44.424 45.100 0.046 0.000 0.606 148 G HN 0.442 nan 8.290 nan 0.000 0.377 149 E N 2.171 122.418 120.200 0.078 0.000 1.932 149 E HA 0.234 4.587 4.350 0.004 0.000 0.275 149 E C 1.135 177.772 176.600 0.062 0.000 1.159 149 E CA -0.080 56.362 56.400 0.071 0.000 0.905 149 E CB 1.039 30.789 29.700 0.082 0.000 1.059 149 E HN 0.691 nan 8.360 nan 0.000 0.400 150 S N 2.127 117.869 115.700 0.069 0.000 2.554 150 S HA 0.103 4.576 4.470 0.004 0.000 0.290 150 S C 0.421 175.058 174.600 0.062 0.000 1.309 150 S CA -0.477 57.773 58.200 0.084 0.000 1.047 150 S CB 0.979 64.243 63.200 0.107 0.000 0.828 150 S HN 0.333 nan 8.310 nan 0.000 0.509 151 S N 0.602 116.343 115.700 0.068 0.000 2.556 151 S HA 0.492 4.964 4.470 0.004 0.000 0.271 151 S C 0.740 175.365 174.600 0.042 0.000 1.135 151 S CA -0.370 57.854 58.200 0.039 0.000 0.858 151 S CB 1.345 64.559 63.200 0.024 0.000 1.114 151 S HN 0.756 nan 8.310 nan 0.000 0.468 152 S N 1.814 117.519 115.700 0.008 0.000 2.447 152 S HA 0.029 4.501 4.470 0.004 0.000 0.233 152 S C 1.003 175.608 174.600 0.008 0.000 1.006 152 S CA 0.603 58.797 58.200 -0.010 0.000 0.957 152 S CB -0.234 62.941 63.200 -0.042 0.000 0.773 152 S HN 0.734 nan 8.310 nan 0.000 0.507 153 S N 0.725 116.434 115.700 0.015 0.000 2.513 153 S HA 0.622 5.094 4.470 0.004 0.000 0.276 153 S C 0.887 175.515 174.600 0.048 0.000 1.254 153 S CA -0.333 57.880 58.200 0.022 0.000 1.053 153 S CB 1.300 64.504 63.200 0.006 0.000 0.958 153 S HN 0.294 nan 8.310 nan 0.000 0.491 154 A N 4.059 126.917 122.820 0.063 0.000 2.081 154 A HA 0.092 4.414 4.320 0.004 0.000 0.214 154 A C 1.930 179.512 177.584 -0.004 0.000 1.158 154 A CA 0.546 52.625 52.037 0.070 0.000 0.724 154 A CB -0.282 18.809 19.000 0.151 0.000 0.826 154 A HN 0.909 nan 8.150 nan 0.000 0.463 155 E N 0.264 120.469 120.200 0.009 0.000 2.216 155 E HA -0.054 4.298 4.350 0.004 0.000 0.192 155 E C 1.756 178.370 176.600 0.023 0.000 0.988 155 E CA 1.150 57.552 56.400 0.003 0.000 0.834 155 E CB -0.835 28.873 29.700 0.012 0.000 0.772 155 E HN 0.325 nan 8.360 nan 0.000 0.479 156 V N 2.138 122.062 119.914 0.016 0.000 2.453 156 V HA -0.195 3.928 4.120 0.004 0.000 0.247 156 V C 2.269 178.378 176.094 0.025 0.000 1.048 156 V CA 1.847 64.151 62.300 0.007 0.000 1.049 156 V CB -0.433 31.381 31.823 -0.015 0.000 0.672 156 V HN 0.220 nan 8.190 nan 0.000 0.457 157 E N 0.203 120.415 120.200 0.020 0.000 2.047 157 E HA -0.276 4.076 4.350 0.004 0.000 0.191 157 E C 2.192 178.789 176.600 -0.005 0.000 0.987 157 E CA 1.336 57.747 56.400 0.019 0.000 0.799 157 E CB -0.181 29.537 29.700 0.029 0.000 0.752 157 E HN 0.747 nan 8.360 nan 0.000 0.449 158 E N 0.739 120.908 120.200 -0.053 0.000 2.147 158 E HA -0.304 4.049 4.350 0.004 0.000 0.199 158 E C 1.940 178.539 176.600 -0.003 0.000 1.005 158 E CA 1.645 57.998 56.400 -0.079 0.000 0.810 158 E CB -0.152 29.484 29.700 -0.107 0.000 0.736 158 E HN 0.407 nan 8.360 nan 0.000 0.460 159 H N -0.195 118.839 119.070 -0.059 0.000 2.268 159 H HA 0.078 4.636 4.556 0.004 0.000 0.304 159 H C 2.228 177.530 175.328 -0.043 0.000 1.064 159 H CA 1.453 57.472 56.048 -0.048 0.000 1.316 159 H CB 0.142 29.877 29.762 -0.046 0.000 1.386 159 H HN 0.019 nan 8.280 nan 0.000 0.496 160 R N -0.290 120.333 120.500 0.205 0.000 2.154 160 R HA -0.139 4.204 4.340 0.004 0.000 0.248 160 R C 2.135 178.502 176.300 0.111 0.000 1.155 160 R CA 1.785 57.955 56.100 0.115 0.000 0.979 160 R CB -0.485 29.846 30.300 0.052 0.000 0.869 160 R HN 0.423 nan 8.270 nan 0.000 0.452 161 T N 1.524 116.121 114.554 0.072 0.000 2.698 161 T HA -0.015 4.337 4.350 0.004 0.000 0.260 161 T C 1.931 176.654 174.700 0.039 0.000 1.044 161 T CA 0.717 62.845 62.100 0.045 0.000 1.149 161 T CB -0.064 68.799 68.868 -0.008 0.000 0.864 161 T HN 0.024 nan 8.240 nan 0.000 0.419 162 I N 1.647 122.215 120.570 -0.003 0.000 2.236 162 I HA -0.188 3.985 4.170 0.004 0.000 0.249 162 I C 2.537 178.664 176.117 0.018 0.000 1.102 162 I CA 1.411 62.694 61.300 -0.029 0.000 1.365 162 I CB -0.999 36.943 38.000 -0.097 0.000 1.051 162 I HN 0.248 nan 8.210 nan 0.000 0.420 163 R N 0.649 121.181 120.500 0.053 0.000 2.073 163 R HA -0.144 4.198 4.340 0.004 0.000 0.234 163 R C 2.360 178.814 176.300 0.258 0.000 1.134 163 R CA 1.680 57.846 56.100 0.110 0.000 0.952 163 R CB -0.088 30.242 30.300 0.050 0.000 0.850 163 R HN 0.191 nan 8.270 nan 0.000 0.433 164 V N 1.661 121.746 119.914 0.284 0.000 2.295 164 V HA -0.273 3.850 4.120 0.004 0.000 0.246 164 V C 2.490 178.673 176.094 0.149 0.000 1.049 164 V CA 1.721 64.183 62.300 0.269 0.000 1.024 164 V CB -0.506 31.418 31.823 0.168 0.000 0.648 164 V HN 0.358 nan 8.190 nan 0.000 0.447 165 L N -0.167 121.119 121.223 0.104 0.000 2.042 165 L HA -0.227 4.115 4.340 0.004 0.000 0.210 165 L C 2.679 179.603 176.870 0.091 0.000 1.076 165 L CA 1.886 56.771 54.840 0.075 0.000 0.749 165 L CB -0.698 41.367 42.059 0.010 0.000 0.893 165 L HN 0.453 nan 8.230 nan 0.000 0.432 166 E N -0.625 119.634 120.200 0.098 0.000 2.150 166 E HA -0.232 4.120 4.350 0.004 0.000 0.193 166 E C 2.161 178.851 176.600 0.150 0.000 0.985 166 E CA 0.822 57.286 56.400 0.106 0.000 0.814 166 E CB -0.091 29.665 29.700 0.092 0.000 0.752 166 E HN 0.400 nan 8.360 nan 0.000 0.466 167 M N 0.781 120.495 119.600 0.189 0.000 2.394 167 M HA -0.058 4.425 4.480 0.004 0.000 0.264 167 M C 1.964 178.395 176.300 0.219 0.000 1.073 167 M CA 0.869 56.301 55.300 0.220 0.000 1.111 167 M CB 0.163 32.881 32.600 0.197 0.000 1.401 167 M HN -0.002 nan 8.290 nan 0.000 0.448 168 V N -0.202 119.789 119.914 0.129 0.000 2.685 168 V HA -0.094 4.028 4.120 0.004 0.000 0.244 168 V C 2.040 178.179 176.094 0.075 0.000 1.054 168 V CA 1.071 63.416 62.300 0.074 0.000 1.076 168 V CB -0.228 31.599 31.823 0.007 0.000 0.725 168 V HN 0.428 nan 8.190 nan 0.000 0.467 169 E N -0.075 120.167 120.200 0.070 0.000 2.401 169 E HA -0.274 4.078 4.350 0.004 0.000 0.199 169 E C 1.634 178.266 176.600 0.053 0.000 1.023 169 E CA 1.206 57.618 56.400 0.020 0.000 0.859 169 E CB 0.079 29.849 29.700 0.117 0.000 0.780 169 E HN 0.703 nan 8.360 nan 0.000 0.523 170 D N -0.822 119.639 120.400 0.102 0.000 2.162 170 D HA -0.132 4.510 4.640 0.004 0.000 0.203 170 D C 1.274 177.512 176.300 -0.102 0.000 0.967 170 D CA 0.897 54.920 54.000 0.039 0.000 0.840 170 D CB -0.218 40.607 40.800 0.043 0.000 0.972 170 D HN 0.174 nan 8.370 nan 0.000 0.482 171 W N 0.420 121.588 121.300 -0.220 0.000 2.584 171 W HA 0.204 4.866 4.660 0.003 0.000 0.264 171 W C 0.626 176.827 176.519 -0.531 0.000 1.264 171 W CA -0.109 57.010 57.345 -0.378 0.000 1.306 171 W CB -0.139 29.179 29.460 -0.237 0.000 1.110 171 W HN -0.049 nan 8.180 nan 0.000 0.606 172 L N 3.301 124.411 121.223 -0.188 0.000 2.400 172 L HA -0.009 4.333 4.340 0.004 0.000 0.262 172 L C -0.169 176.688 176.870 -0.021 0.000 1.309 172 L CA 0.948 55.607 54.840 -0.302 0.000 1.186 172 L CB -1.760 39.808 42.059 -0.819 0.000 1.375 172 L HN 0.290 nan 8.230 nan 0.000 0.433 173 H N -1.306 117.813 119.070 0.080 0.000 2.825 173 H HA 0.398 4.956 4.556 0.004 0.000 0.226 173 H C 0.585 175.971 175.328 0.096 0.000 1.414 173 H CA -0.738 55.379 56.048 0.114 0.000 1.198 173 H CB -0.012 29.795 29.762 0.075 0.000 2.013 173 H HN 0.059 nan 8.280 nan 0.000 0.530 174 R N 0.899 121.561 120.500 0.272 0.000 2.033 174 R HA 0.635 4.978 4.340 0.004 0.000 0.219 174 R C 1.015 177.416 176.300 0.167 0.000 1.223 174 R CA 1.529 57.754 56.100 0.208 0.000 0.971 174 R CB -0.227 30.168 30.300 0.159 0.000 0.855 174 R HN 0.737 nan 8.270 nan 0.000 0.452 175 G N -1.384 107.519 108.800 0.171 0.000 2.439 175 G HA2 -0.023 3.939 3.960 0.004 0.000 0.186 175 G HA3 -0.023 3.939 3.960 0.004 0.000 0.186 175 G C -2.426 172.563 174.900 0.148 0.000 1.260 175 G CA -0.367 44.815 45.100 0.137 0.000 1.020 175 G HN 0.142 nan 8.290 nan 0.000 0.470 176 P HA 0.394 nan 4.420 nan 0.000 0.228 176 P C 0.226 177.587 177.300 0.102 0.000 1.748 176 P CA -0.077 63.089 63.100 0.111 0.000 0.909 176 P CB 0.123 31.867 31.700 0.074 0.000 1.882 177 R N 1.134 121.716 120.500 0.137 0.000 2.584 177 R HA 0.348 4.690 4.340 0.004 0.000 0.253 177 R C 0.935 177.289 176.300 0.090 0.000 1.251 177 R CA -0.137 56.031 56.100 0.114 0.000 1.129 177 R CB 0.119 30.499 30.300 0.134 0.000 1.239 177 R HN 0.176 nan 8.270 nan 0.000 0.595 178 E N 0.667 120.897 120.200 0.051 0.000 2.195 178 E HA 0.448 4.800 4.350 0.004 0.000 0.271 178 E C -0.750 175.862 176.600 0.019 0.000 0.923 178 E CA -0.379 55.977 56.400 -0.074 0.000 0.790 178 E CB 1.520 31.170 29.700 -0.083 0.000 1.155 178 E HN 0.421 nan 8.360 nan 0.000 0.402 179 F N -1.458 118.404 119.950 -0.146 0.000 2.741 179 F HA 0.593 5.123 4.527 0.004 0.000 0.311 179 F C -1.312 174.382 175.800 -0.177 0.000 1.149 179 F CA -1.274 56.614 58.000 -0.186 0.000 0.930 179 F CB 1.250 40.064 39.000 -0.310 0.000 1.312 179 F HN 0.455 nan 8.300 nan 0.000 0.450 180 C N 3.171 122.557 119.300 0.143 0.000 2.789 180 C HA 0.827 5.289 4.460 0.004 0.000 0.367 180 C C -1.793 173.422 174.990 0.375 0.000 1.062 180 C CA -0.304 58.812 59.018 0.162 0.000 1.297 180 C CB 0.264 27.998 27.740 -0.009 0.000 1.794 180 C HN 0.905 nan 8.230 nan 0.000 0.474 181 V N 5.653 125.820 119.914 0.422 0.000 2.680 181 V HA 0.523 4.645 4.120 0.004 0.000 0.309 181 V C -0.132 176.141 176.094 0.298 0.000 1.052 181 V CA -0.624 61.904 62.300 0.380 0.000 0.908 181 V CB 2.126 34.113 31.823 0.274 0.000 1.001 181 V HN 0.791 nan 8.190 nan 0.000 0.431 182 K N 3.110 123.557 120.400 0.078 0.000 2.316 182 K HA 0.469 4.791 4.320 0.004 0.000 0.289 182 K C -1.006 175.469 176.600 -0.207 0.000 1.070 182 K CA -0.319 55.702 56.287 -0.443 0.000 0.928 182 K CB 1.079 33.319 32.500 -0.434 0.000 1.039 182 K HN 0.501 nan 8.250 nan 0.000 0.480 183 V N 7.358 127.149 119.914 -0.206 0.000 2.334 183 V HA -0.003 4.119 4.120 0.004 0.000 0.267 183 V C 1.261 177.313 176.094 -0.071 0.000 1.040 183 V CA -0.468 61.786 62.300 -0.075 0.000 0.866 183 V CB 0.652 32.456 31.823 -0.033 0.000 1.019 183 V HN 0.842 nan 8.190 nan 0.000 0.468 184 L N 5.262 126.465 121.223 -0.033 0.000 1.933 184 L HA -0.076 4.266 4.340 0.004 0.000 0.220 184 L C 1.346 178.254 176.870 0.063 0.000 1.078 184 L CA 2.045 56.894 54.840 0.016 0.000 0.773 184 L CB -0.242 41.838 42.059 0.035 0.000 0.890 184 L HN 0.714 nan 8.230 nan 0.000 0.434 185 C N 2.521 121.828 119.300 0.012 0.000 2.184 185 C HA 0.464 4.926 4.460 0.004 0.000 0.328 185 C C -1.351 173.551 174.990 -0.146 0.000 1.081 185 C CA -1.413 57.564 59.018 -0.068 0.000 1.533 185 C CB -0.187 27.417 27.740 -0.227 0.000 1.905 185 C HN 0.489 nan 8.230 nan 0.000 0.439 186 P HA 0.029 nan 4.420 nan 0.000 0.255 186 P C 0.272 177.562 177.300 -0.015 0.000 1.248 186 P CA 0.699 63.797 63.100 -0.004 0.000 0.807 186 P CB -0.207 31.545 31.700 0.087 0.000 1.150 187 Y N -3.319 116.881 120.300 -0.166 0.000 2.449 187 Y HA 0.442 4.994 4.550 0.004 0.000 0.254 187 Y C 0.876 176.717 175.900 -0.097 0.000 1.140 187 Y CA -0.874 57.120 58.100 -0.177 0.000 1.272 187 Y CB -0.553 37.688 38.460 -0.365 0.000 1.114 187 Y HN -0.288 nan 8.280 nan 0.000 0.525 188 M N 3.826 123.146 119.600 -0.467 0.000 2.146 188 M HA 0.231 4.713 4.480 0.004 0.000 0.357 188 M C -1.498 174.715 176.300 -0.146 0.000 1.261 188 M CA -2.712 52.418 55.300 -0.283 0.000 1.106 188 M CB 0.840 33.232 32.600 -0.347 0.000 1.612 188 M HN -0.029 nan 8.290 nan 0.000 0.470 189 P HA -0.317 nan 4.420 nan 0.000 0.223 189 P C 1.053 178.314 177.300 -0.065 0.000 1.073 189 P CA 1.991 65.060 63.100 -0.052 0.000 1.008 189 P CB -0.162 31.517 31.700 -0.036 0.000 0.760 190 K N -0.677 119.679 120.400 -0.074 0.000 2.077 190 K HA -0.135 4.187 4.320 0.004 0.000 0.213 190 K C 2.200 178.748 176.600 -0.086 0.000 1.051 190 K CA 1.363 57.604 56.287 -0.077 0.000 0.929 190 K CB -1.541 30.907 32.500 -0.087 0.000 0.715 190 K HN 0.184 nan 8.250 nan 0.000 0.451 191 V N 1.303 121.155 119.914 -0.104 0.000 2.548 191 V HA -0.151 3.971 4.120 0.004 0.000 0.249 191 V C 2.342 178.374 176.094 -0.103 0.000 1.055 191 V CA 1.094 63.329 62.300 -0.109 0.000 1.065 191 V CB -0.339 31.408 31.823 -0.127 0.000 0.681 191 V HN 0.191 nan 8.190 nan 0.000 0.462 192 I N 0.040 120.560 120.570 -0.083 0.000 2.202 192 I HA -0.225 3.947 4.170 0.004 0.000 0.242 192 I C 2.607 178.687 176.117 -0.062 0.000 1.091 192 I CA 1.748 63.011 61.300 -0.062 0.000 1.368 192 I CB -0.217 37.763 38.000 -0.033 0.000 1.058 192 I HN 0.372 nan 8.210 nan 0.000 0.410 193 E N 1.161 121.327 120.200 -0.056 0.000 2.085 193 E HA -0.283 4.070 4.350 0.004 0.000 0.194 193 E C 2.237 178.801 176.600 -0.060 0.000 0.994 193 E CA 1.333 57.705 56.400 -0.048 0.000 0.801 193 E CB 0.075 29.750 29.700 -0.041 0.000 0.743 193 E HN 0.244 nan 8.360 nan 0.000 0.453 194 K N -0.253 120.100 120.400 -0.078 0.000 2.062 194 K HA -0.105 4.217 4.320 0.004 0.000 0.205 194 K C 2.185 178.697 176.600 -0.146 0.000 1.051 194 K CA 1.011 57.243 56.287 -0.092 0.000 0.941 194 K CB -0.016 32.429 32.500 -0.091 0.000 0.719 194 K HN 0.220 nan 8.250 nan 0.000 0.440 195 M N 1.107 120.594 119.600 -0.189 0.000 2.086 195 M HA -0.156 4.326 4.480 0.004 0.000 0.261 195 M C 1.809 177.989 176.300 -0.200 0.000 1.067 195 M CA 1.614 56.737 55.300 -0.295 0.000 1.116 195 M CB -1.022 31.420 32.600 -0.264 0.000 1.348 195 M HN 0.156 nan 8.290 nan 0.000 0.407 196 E N 0.113 120.248 120.200 -0.109 0.000 2.086 196 E HA -0.260 4.092 4.350 0.004 0.000 0.200 196 E C 1.963 178.541 176.600 -0.036 0.000 1.012 196 E CA 1.486 57.854 56.400 -0.053 0.000 0.812 196 E CB -0.369 29.313 29.700 -0.030 0.000 0.743 196 E HN 0.270 nan 8.360 nan 0.000 0.453 197 L N 0.599 121.796 121.223 -0.042 0.000 2.023 197 L HA -0.099 4.243 4.340 0.004 0.000 0.205 197 L C 2.118 178.992 176.870 0.007 0.000 1.073 197 L CA 1.327 56.160 54.840 -0.013 0.000 0.745 197 L CB -0.567 41.486 42.059 -0.011 0.000 0.900 197 L HN 0.083 nan 8.230 nan 0.000 0.435 198 L N -0.128 121.070 121.223 -0.042 0.000 2.189 198 L HA -0.255 4.087 4.340 0.004 0.000 0.214 198 L C 2.615 179.570 176.870 0.143 0.000 1.097 198 L CA 1.751 56.598 54.840 0.012 0.000 0.764 198 L CB -0.949 40.931 42.059 -0.299 0.000 0.900 198 L HN 0.567 nan 8.230 nan 0.000 0.436 199 Q N -1.167 118.654 119.800 0.035 0.000 2.269 199 Q HA -0.171 4.172 4.340 0.004 0.000 0.201 199 Q C 2.313 178.424 176.000 0.185 0.000 0.946 199 Q CA 0.636 56.550 55.803 0.186 0.000 0.877 199 Q CB 0.115 28.910 28.738 0.096 0.000 0.963 199 Q HN 0.459 nan 8.270 nan 0.000 0.472 200 R N 0.698 121.258 120.500 0.100 0.000 2.096 200 R HA -0.147 4.195 4.340 0.004 0.000 0.235 200 R C 2.028 178.354 176.300 0.044 0.000 1.127 200 R CA 1.714 57.854 56.100 0.066 0.000 0.968 200 R CB -0.000 30.319 30.300 0.032 0.000 0.861 200 R HN 0.211 nan 8.270 nan 0.000 0.440 201 R N -1.732 118.778 120.500 0.017 0.000 2.173 201 R HA -0.013 4.329 4.340 0.004 0.000 0.208 201 R C 0.662 176.783 176.300 -0.298 0.000 1.035 201 R CA 0.937 56.928 56.100 -0.181 0.000 1.004 201 R CB -0.033 30.084 30.300 -0.305 0.000 0.917 201 R HN 0.296 nan 8.270 nan 0.000 0.462 202 Y N 0.835 121.282 120.300 0.245 0.000 2.588 202 Y HA 0.350 4.902 4.550 0.004 0.000 0.247 202 Y C 1.251 177.391 175.900 0.400 0.000 1.157 202 Y CA 0.006 58.281 58.100 0.291 0.000 1.215 202 Y CB 1.152 39.753 38.460 0.236 0.000 1.245 202 Y HN 0.351 nan 8.280 nan 0.000 0.534 203 G N 0.844 109.921 108.800 0.461 0.000 2.578 203 G HA2 0.056 4.018 3.960 0.004 0.000 0.275 203 G HA3 0.056 4.018 3.960 0.004 0.000 0.275 203 G C 0.624 175.882 174.900 0.596 0.000 1.271 203 G CA 0.089 45.434 45.100 0.409 0.000 0.941 203 G HN 1.293 nan 8.290 nan 0.000 0.564 204 G N -2.239 106.799 108.800 0.397 0.000 2.584 204 G HA2 0.542 4.504 3.960 0.004 0.000 0.229 204 G HA3 0.542 4.504 3.960 0.004 0.000 0.229 204 G C 1.085 176.245 174.900 0.433 0.000 1.320 204 G CA 0.826 46.144 45.100 0.363 0.000 0.891 204 G HN 3.120 nan 8.290 nan 0.000 0.573 205 G N -2.488 106.633 108.800 0.535 0.000 2.356 205 G HA2 0.616 4.578 3.960 0.004 0.000 0.294 205 G HA3 0.616 4.578 3.960 0.004 0.000 0.294 205 G C -1.897 173.216 174.900 0.355 0.000 1.423 205 G CA -0.253 45.071 45.100 0.372 0.000 0.806 205 G HN 1.228 nan 8.290 nan 0.000 0.527 206 L N 0.191 121.523 121.223 0.181 0.000 2.307 206 L HA 0.744 5.087 4.340 0.004 0.000 0.282 206 L C 0.065 176.957 176.870 0.037 0.000 1.051 206 L CA -0.939 53.978 54.840 0.129 0.000 0.804 206 L CB 1.490 43.589 42.059 0.067 0.000 1.197 206 L HN 0.363 nan 8.230 nan 0.000 0.431 207 V N 3.197 123.124 119.914 0.021 0.000 2.569 207 V HA 0.433 4.555 4.120 0.004 0.000 0.301 207 V C -0.152 175.929 176.094 -0.021 0.000 1.044 207 V CA -1.011 61.242 62.300 -0.078 0.000 0.874 207 V CB 1.806 33.423 31.823 -0.343 0.000 1.002 207 V HN 0.641 nan 8.190 nan 0.000 0.424 208 R N 4.244 124.702 120.500 -0.069 0.000 2.345 208 R HA 0.153 4.495 4.340 0.004 0.000 0.331 208 R C 0.132 176.282 176.300 -0.250 0.000 1.067 208 R CA 0.314 56.342 56.100 -0.120 0.000 0.962 208 R CB -0.066 30.138 30.300 -0.160 0.000 0.987 208 R HN 0.750 nan 8.270 nan 0.000 0.451 209 N N 6.388 124.922 118.700 -0.276 0.000 2.420 209 N HA 0.074 4.816 4.740 0.004 0.000 0.262 209 N C -1.809 173.352 175.510 -0.581 0.000 1.144 209 N CA -1.760 50.901 53.050 -0.650 0.000 0.952 209 N CB 1.302 39.520 38.487 -0.448 0.000 1.081 209 N HN 0.477 nan 8.380 nan 0.000 0.480 210 P HA -0.105 nan 4.420 nan 0.000 0.236 210 P C 1.148 178.221 177.300 -0.379 0.000 1.172 210 P CA 0.229 63.053 63.100 -0.459 0.000 0.759 210 P CB 0.515 31.987 31.700 -0.381 0.000 0.843 211 L N -0.730 120.231 121.223 -0.438 0.000 2.509 211 L HA 0.171 4.513 4.340 0.004 0.000 0.222 211 L C 1.029 177.797 176.870 -0.170 0.000 1.123 211 L CA 0.649 55.331 54.840 -0.263 0.000 0.856 211 L CB -1.098 40.822 42.059 -0.231 0.000 0.985 211 L HN -0.122 nan 8.230 nan 0.000 0.456 212 S N -0.114 115.484 115.700 -0.169 0.000 2.600 212 S HA 0.303 4.776 4.470 0.004 0.000 0.265 212 S C 0.550 175.086 174.600 -0.107 0.000 1.325 212 S CA -0.392 57.755 58.200 -0.087 0.000 1.002 212 S CB 0.968 64.132 63.200 -0.060 0.000 0.921 212 S HN 0.206 nan 8.310 nan 0.000 0.554 213 R N 1.122 121.582 120.500 -0.066 0.000 2.536 213 R HA 0.302 4.644 4.340 0.004 0.000 0.279 213 R C 0.717 176.974 176.300 -0.073 0.000 1.001 213 R CA -0.775 55.272 56.100 -0.089 0.000 1.027 213 R CB 0.391 30.654 30.300 -0.061 0.000 1.096 213 R HN 0.548 nan 8.270 nan 0.000 0.502 214 N N 0.549 119.151 118.700 -0.163 0.000 2.430 214 N HA -0.131 4.611 4.740 0.004 0.000 0.186 214 N C 1.088 176.803 175.510 0.343 0.000 1.032 214 N CA 1.339 54.297 53.050 -0.153 0.000 0.893 214 N CB -0.010 37.998 38.487 -0.798 0.000 0.957 214 N HN 0.530 nan 8.380 nan 0.000 0.442 215 S N -1.198 114.680 115.700 0.298 0.000 2.660 215 S HA 0.035 4.507 4.470 0.004 0.000 0.223 215 S C 0.732 175.712 174.600 0.634 0.000 0.963 215 S CA -0.212 58.295 58.200 0.511 0.000 0.932 215 S CB 0.007 63.358 63.200 0.253 0.000 0.775 215 S HN 0.181 nan 8.310 nan 0.000 0.531 216 T N -0.178 114.681 114.554 0.508 0.000 2.952 216 T HA 0.291 4.643 4.350 0.004 0.000 0.305 216 T C -0.419 174.296 174.700 0.025 0.000 1.064 216 T CA -0.690 61.642 62.100 0.386 0.000 1.008 216 T CB 1.397 70.397 68.868 0.220 0.000 1.078 216 T HN 0.288 nan 8.240 nan 0.000 0.459 217 H N 2.911 121.893 119.070 -0.148 0.000 2.526 217 H HA 0.210 4.768 4.556 0.004 0.000 0.274 217 H C 0.759 176.015 175.328 -0.120 0.000 0.999 217 H CA 0.172 55.999 56.048 -0.367 0.000 1.157 217 H CB 0.430 29.937 29.762 -0.425 0.000 1.407 217 H HN 0.802 nan 8.280 nan 0.000 0.568 218 E N 0.920 121.148 120.200 0.048 0.000 2.459 218 E HA 0.066 4.418 4.350 0.004 0.000 0.264 218 E C -0.550 176.024 176.600 -0.044 0.000 1.055 218 E CA 0.364 56.766 56.400 0.002 0.000 0.957 218 E CB 0.929 30.606 29.700 -0.039 0.000 0.952 218 E HN 0.206 nan 8.360 nan 0.000 0.448 219 M N 1.388 120.941 119.600 -0.078 0.000 2.569 219 M HA 0.338 4.820 4.480 0.004 0.000 0.279 219 M C -1.624 174.622 176.300 -0.090 0.000 1.253 219 M CA -0.877 54.416 55.300 -0.013 0.000 0.867 219 M CB 2.166 34.778 32.600 0.020 0.000 1.727 219 M HN 0.491 nan 8.290 nan 0.000 0.467 220 Y N -0.090 120.246 120.300 0.061 0.000 2.409 220 Y HA 0.372 4.925 4.550 0.004 0.000 0.339 220 Y C -0.822 175.205 175.900 0.212 0.000 1.033 220 Y CA -0.267 57.917 58.100 0.140 0.000 1.094 220 Y CB 1.327 39.851 38.460 0.107 0.000 1.210 220 Y HN 0.619 nan 8.280 nan 0.000 0.456 221 W N 6.448 127.865 121.300 0.196 0.000 2.316 221 W HA 0.576 5.238 4.660 0.004 0.000 0.339 221 W C -1.141 175.538 176.519 0.266 0.000 1.002 221 W CA -1.556 55.914 57.345 0.208 0.000 1.465 221 W CB 0.066 29.656 29.460 0.218 0.000 1.300 221 W HN 0.313 nan 8.180 nan 0.000 0.378 222 V N 3.547 123.539 119.914 0.131 0.000 2.834 222 V HA 0.528 4.650 4.120 0.004 0.000 0.313 222 V C 1.162 176.917 176.094 -0.566 0.000 1.060 222 V CA -0.006 62.156 62.300 -0.230 0.000 0.989 222 V CB 1.421 33.184 31.823 -0.101 0.000 1.041 222 V HN 0.553 nan 8.190 nan 0.000 0.459 223 S N 2.119 117.096 115.700 -1.205 0.000 2.423 223 S HA -0.000 4.472 4.470 0.004 0.000 0.231 223 S C 1.001 175.392 174.600 -0.349 0.000 1.014 223 S CA 0.599 58.086 58.200 -1.188 0.000 0.965 223 S CB -0.449 61.946 63.200 -1.343 0.000 0.785 223 S HN 0.850 nan 8.310 nan 0.000 0.495 224 R N 1.719 122.106 120.500 -0.188 0.000 2.575 224 R HA 0.768 5.110 4.340 0.004 0.000 0.281 224 R C -0.483 175.907 176.300 0.150 0.000 1.272 224 R CA 0.144 56.234 56.100 -0.015 0.000 1.417 224 R CB 0.995 31.273 30.300 -0.037 0.000 1.121 224 R HN 0.415 nan 8.270 nan 0.000 0.583 225 A N 0.584 123.494 122.820 0.150 0.000 2.544 225 A HA 0.720 5.042 4.320 0.004 0.000 0.291 225 A C -1.040 176.651 177.584 0.179 0.000 1.055 225 A CA -0.628 51.543 52.037 0.223 0.000 0.651 225 A CB 1.400 20.525 19.000 0.208 0.000 1.296 225 A HN 0.473 nan 8.150 nan 0.000 0.431 226 S N -1.150 114.652 115.700 0.169 0.000 2.694 226 S HA 0.974 5.446 4.470 0.004 0.000 0.273 226 S C -0.062 174.615 174.600 0.128 0.000 1.180 226 S CA 0.187 58.478 58.200 0.151 0.000 0.864 226 S CB 0.604 63.882 63.200 0.129 0.000 1.198 226 S HN 3.008 nan 8.310 nan 0.000 0.499 227 G N 0.845 109.714 108.800 0.116 0.000 2.528 227 G HA2 0.090 4.052 3.960 0.004 0.000 0.681 227 G HA3 0.090 4.052 3.960 0.004 0.000 0.681 227 G C -1.035 173.928 174.900 0.105 0.000 1.340 227 G CA -0.598 44.567 45.100 0.109 0.000 0.855 227 G HN 1.021 nan 8.290 nan 0.000 0.649 228 N N 1.249 120.024 118.700 0.125 0.000 2.418 228 N HA 0.063 4.805 4.740 0.004 0.000 0.277 228 N C 1.992 177.567 175.510 0.107 0.000 1.317 228 N CA 0.676 53.797 53.050 0.118 0.000 0.922 228 N CB 1.141 39.713 38.487 0.142 0.000 1.194 228 N HN 0.507 nan 8.380 nan 0.000 0.485 229 V N 5.023 124.978 119.914 0.067 0.000 2.226 229 V HA -0.351 3.772 4.120 0.004 0.000 0.254 229 V C 2.351 178.479 176.094 0.057 0.000 1.065 229 V CA 2.061 64.385 62.300 0.041 0.000 1.039 229 V CB -0.472 31.352 31.823 0.002 0.000 0.653 229 V HN 0.617 nan 8.190 nan 0.000 0.450 230 V N -0.512 119.442 119.914 0.067 0.000 2.282 230 V HA -0.377 3.745 4.120 0.004 0.000 0.249 230 V C 2.315 178.488 176.094 0.133 0.000 1.057 230 V CA 2.673 65.021 62.300 0.081 0.000 1.032 230 V CB -0.976 30.889 31.823 0.070 0.000 0.645 230 V HN 0.758 nan 8.190 nan 0.000 0.447 231 H N -0.531 118.557 119.070 0.030 0.000 2.353 231 H HA -0.152 4.406 4.556 0.004 0.000 0.300 231 H C 2.529 177.878 175.328 0.036 0.000 1.090 231 H CA 1.513 57.580 56.048 0.032 0.000 1.327 231 H CB 0.259 30.040 29.762 0.031 0.000 1.383 231 H HN 0.434 nan 8.280 nan 0.000 0.508 232 S N 0.112 115.780 115.700 -0.053 0.000 2.356 232 S HA -0.159 4.313 4.470 0.004 0.000 0.223 232 S C 2.290 176.860 174.600 -0.049 0.000 1.032 232 S CA 1.344 59.477 58.200 -0.113 0.000 1.005 232 S CB -0.360 62.819 63.200 -0.034 0.000 0.867 232 S HN 0.539 nan 8.310 nan 0.000 0.449 233 V N 0.781 120.711 119.914 0.026 0.000 3.041 233 V HA 0.096 4.218 4.120 0.004 0.000 0.260 233 V C 1.564 177.724 176.094 0.110 0.000 1.105 233 V CA 1.444 63.801 62.300 0.095 0.000 1.125 233 V CB -0.559 31.342 31.823 0.129 0.000 0.730 233 V HN 0.275 nan 8.190 nan 0.000 0.479 234 N N 0.229 118.975 118.700 0.077 0.000 2.376 234 N HA 0.129 4.871 4.740 0.004 0.000 0.177 234 N C 1.670 177.212 175.510 0.054 0.000 1.024 234 N CA 1.635 54.737 53.050 0.087 0.000 0.893 234 N CB -0.126 38.432 38.487 0.119 0.000 0.980 234 N HN 0.532 nan 8.380 nan 0.000 0.439 235 M N -0.497 119.103 119.600 -0.000 0.000 2.236 235 M HA -0.036 4.446 4.480 0.004 0.000 0.266 235 M C 1.738 177.999 176.300 -0.064 0.000 1.070 235 M CA 1.001 56.283 55.300 -0.030 0.000 1.137 235 M CB -0.198 32.337 32.600 -0.108 0.000 1.378 235 M HN -0.025 nan 8.290 nan 0.000 0.426 236 T N 0.344 114.838 114.554 -0.101 0.000 2.737 236 T HA -0.095 4.257 4.350 0.004 0.000 0.265 236 T C 1.926 176.478 174.700 -0.246 0.000 1.038 236 T CA 1.777 63.752 62.100 -0.208 0.000 1.144 236 T CB -0.235 68.455 68.868 -0.297 0.000 0.866 236 T HN 0.341 nan 8.240 nan 0.000 0.434 237 S N 1.617 117.254 115.700 -0.105 0.000 2.420 237 S HA -0.178 4.295 4.470 0.004 0.000 0.237 237 S C 2.119 176.697 174.600 -0.036 0.000 1.023 237 S CA 1.091 59.283 58.200 -0.013 0.000 0.991 237 S CB -0.342 62.932 63.200 0.124 0.000 0.792 237 S HN 0.565 nan 8.310 nan 0.000 0.488 238 Q N 0.089 119.875 119.800 -0.023 0.000 2.187 238 Q HA 0.004 4.346 4.340 0.004 0.000 0.199 238 Q C 2.253 178.241 176.000 -0.019 0.000 0.957 238 Q CA 0.927 56.730 55.803 0.000 0.000 0.857 238 Q CB -0.167 28.578 28.738 0.011 0.000 0.929 238 Q HN 0.393 nan 8.270 nan 0.000 0.453 239 V N 0.970 120.844 119.914 -0.067 0.000 2.244 239 V HA -0.238 3.884 4.120 0.004 0.000 0.244 239 V C 2.104 178.164 176.094 -0.057 0.000 1.042 239 V CA 1.261 63.514 62.300 -0.078 0.000 1.006 239 V CB -0.471 31.278 31.823 -0.124 0.000 0.641 239 V HN 0.361 nan 8.190 nan 0.000 0.446 240 L N -0.618 120.532 121.223 -0.122 0.000 2.187 240 L HA -0.149 4.194 4.340 0.004 0.000 0.213 240 L C 2.244 179.270 176.870 0.260 0.000 1.100 240 L CA 1.814 56.644 54.840 -0.017 0.000 0.765 240 L CB -1.312 40.492 42.059 -0.424 0.000 0.904 240 L HN 0.333 nan 8.230 nan 0.000 0.437 241 L N -1.096 120.228 121.223 0.169 0.000 2.240 241 L HA -0.036 4.306 4.340 0.004 0.000 0.211 241 L C 2.385 179.347 176.870 0.154 0.000 1.106 241 L CA 0.801 55.775 54.840 0.222 0.000 0.793 241 L CB -0.488 41.662 42.059 0.151 0.000 0.927 241 L HN 0.305 nan 8.230 nan 0.000 0.446 242 G N -0.576 108.278 108.800 0.089 0.000 2.408 242 G HA2 -0.157 3.806 3.960 0.004 0.000 0.215 242 G HA3 -0.157 3.806 3.960 0.004 0.000 0.215 242 G C 1.602 176.509 174.900 0.013 0.000 1.156 242 G CA -0.073 45.047 45.100 0.034 0.000 0.793 242 G HN 0.235 nan 8.290 nan 0.000 0.535 243 R N -0.263 120.269 120.500 0.052 0.000 2.328 243 R HA 0.173 4.515 4.340 0.004 0.000 0.207 243 R C 2.268 178.679 176.300 0.185 0.000 1.056 243 R CA 0.430 56.531 56.100 0.002 0.000 1.016 243 R CB -0.172 30.111 30.300 -0.029 0.000 0.872 243 R HN 0.381 nan 8.270 nan 0.000 0.471 244 M N -0.537 119.260 119.600 0.328 0.000 2.388 244 M HA -0.044 4.438 4.480 0.004 0.000 0.265 244 M C 0.564 177.052 176.300 0.314 0.000 1.088 244 M CA 1.409 56.953 55.300 0.407 0.000 1.134 244 M CB 0.314 33.045 32.600 0.219 0.000 1.384 244 M HN -0.002 nan 8.290 nan 0.000 0.447 245 E N 0.519 120.788 120.200 0.115 0.000 2.736 245 E HA 0.139 4.491 4.350 0.004 0.000 0.208 245 E C -0.596 175.958 176.600 -0.077 0.000 0.996 245 E CA -0.109 56.342 56.400 0.086 0.000 1.104 245 E CB 0.464 30.206 29.700 0.069 0.000 1.111 245 E HN 0.189 nan 8.360 nan 0.000 0.455 246 K N 1.226 121.387 120.400 -0.398 0.000 2.262 246 K HA 0.189 4.511 4.320 0.004 0.000 0.288 246 K C 0.819 177.040 176.600 -0.633 0.000 1.090 246 K CA -0.126 55.795 56.287 -0.610 0.000 0.918 246 K CB 0.614 32.563 32.500 -0.917 0.000 1.139 246 K HN 0.135 nan 8.250 nan 0.000 0.462 247 R N 0.349 120.729 120.500 -0.200 0.000 2.119 247 R HA -0.139 4.203 4.340 0.004 0.000 0.246 247 R C 1.287 177.608 176.300 0.036 0.000 1.146 247 R CA 1.358 57.465 56.100 0.011 0.000 0.962 247 R CB -0.238 30.076 30.300 0.024 0.000 0.863 247 R HN 0.393 nan 8.270 nan 0.000 0.442 248 T N 0.083 114.564 114.554 -0.122 0.000 2.767 248 T HA 0.285 4.637 4.350 0.004 0.000 0.288 248 T C -1.457 173.162 174.700 -0.136 0.000 0.963 248 T CA -0.645 61.449 62.100 -0.010 0.000 1.019 248 T CB 0.462 69.320 68.868 -0.016 0.000 0.923 248 T HN 0.153 nan 8.240 nan 0.000 0.468 249 W N 5.299 126.610 121.300 0.018 0.000 2.417 249 W HA 0.529 5.191 4.660 0.004 0.000 0.315 249 W C -0.074 176.453 176.519 0.013 0.000 1.045 249 W CA -1.041 56.313 57.345 0.016 0.000 1.221 249 W CB 0.994 30.467 29.460 0.021 0.000 1.309 249 W HN 0.642 nan 8.180 nan 0.000 0.453 250 K N 1.918 122.425 120.400 0.178 0.000 2.221 250 K HA 0.872 5.195 4.320 0.004 0.000 0.258 250 K C 0.599 177.272 176.600 0.121 0.000 0.944 250 K CA -0.822 55.537 56.287 0.120 0.000 0.823 250 K CB 1.936 34.471 32.500 0.058 0.000 1.113 250 K HN 0.481 nan 8.250 nan 0.000 0.431 251 G N 2.269 111.139 108.800 0.115 0.000 2.467 251 G HA2 0.178 4.140 3.960 0.004 0.000 0.243 251 G HA3 0.178 4.140 3.960 0.004 0.000 0.243 251 G C -2.123 172.775 174.900 -0.002 0.000 1.521 251 G CA -0.881 44.265 45.100 0.078 0.000 1.055 251 G HN 0.624 nan 8.290 nan 0.000 0.553 252 P HA 0.230 nan 4.420 nan 0.000 0.281 252 P C -1.175 175.970 177.300 -0.259 0.000 1.249 252 P CA -0.373 62.558 63.100 -0.282 0.000 0.810 252 P CB 1.381 32.784 31.700 -0.495 0.000 1.008 253 Q N 1.950 121.660 119.800 -0.151 0.000 2.377 253 Q HA 0.242 4.584 4.340 0.004 0.000 0.249 253 Q C -0.653 175.362 176.000 0.024 0.000 1.005 253 Q CA -0.303 55.515 55.803 0.024 0.000 0.912 253 Q CB -0.025 28.725 28.738 0.020 0.000 1.223 253 Q HN 0.403 nan 8.270 nan 0.000 0.459 254 Y N 1.368 121.667 120.300 -0.001 0.000 2.436 254 Y HA 0.145 4.697 4.550 0.004 0.000 0.343 254 Y C 1.019 176.923 175.900 0.006 0.000 1.008 254 Y CA -0.806 57.294 58.100 0.001 0.000 1.241 254 Y CB 0.215 38.675 38.460 0.000 0.000 1.153 254 Y HN 0.430 nan 8.280 nan 0.000 0.521 255 E N 1.404 121.688 120.200 0.141 0.000 2.222 255 E HA 0.357 4.709 4.350 0.004 0.000 0.267 255 E C -0.840 175.812 176.600 0.086 0.000 0.963 255 E CA -1.125 55.333 56.400 0.096 0.000 0.837 255 E CB 1.467 31.211 29.700 0.072 0.000 1.183 255 E HN 0.629 nan 8.360 nan 0.000 0.403 256 E N 1.017 121.257 120.200 0.065 0.000 2.442 256 E HA -0.084 4.268 4.350 0.004 0.000 0.262 256 E C -0.792 175.841 176.600 0.056 0.000 1.004 256 E CA -0.075 56.360 56.400 0.057 0.000 0.928 256 E CB 0.629 30.354 29.700 0.042 0.000 0.937 256 E HN 0.465 nan 8.360 nan 0.000 0.446 257 D N 3.010 123.447 120.400 0.063 0.000 2.308 257 D HA 0.057 4.699 4.640 0.004 0.000 0.251 257 D C -0.714 175.622 176.300 0.060 0.000 1.127 257 D CA -0.427 53.611 54.000 0.063 0.000 0.876 257 D CB 1.290 42.137 40.800 0.079 0.000 1.176 257 D HN 0.190 nan 8.370 nan 0.000 0.446 258 V N 4.317 124.256 119.914 0.043 0.000 2.872 258 V HA 0.169 4.291 4.120 0.004 0.000 0.307 258 V C -0.362 175.761 176.094 0.049 0.000 1.072 258 V CA -0.269 62.053 62.300 0.037 0.000 1.148 258 V CB 0.958 32.786 31.823 0.009 0.000 0.954 258 V HN 0.676 nan 8.190 nan 0.000 0.490 259 N N 5.618 124.338 118.700 0.033 0.000 2.407 259 N HA 0.283 5.026 4.740 0.004 0.000 0.277 259 N C 0.245 175.778 175.510 0.038 0.000 0.995 259 N CA -0.686 52.363 53.050 -0.002 0.000 0.903 259 N CB 1.654 40.105 38.487 -0.061 0.000 1.218 259 N HN 0.628 nan 8.380 nan 0.000 0.487 260 L N 2.398 123.664 121.223 0.073 0.000 2.418 260 L HA 0.237 4.580 4.340 0.004 0.000 0.218 260 L C 1.626 178.563 176.870 0.112 0.000 1.125 260 L CA 0.926 55.854 54.840 0.146 0.000 0.835 260 L CB -2.070 40.119 42.059 0.217 0.000 0.953 260 L HN 0.842 nan 8.230 nan 0.000 0.454 261 G N 0.257 109.076 108.800 0.032 0.000 2.508 261 G HA2 -0.147 3.816 3.960 0.004 0.000 0.220 261 G HA3 -0.147 3.816 3.960 0.004 0.000 0.220 261 G C -0.185 174.761 174.900 0.076 0.000 1.287 261 G CA 0.078 45.174 45.100 -0.006 0.000 0.916 261 G HN 0.657 nan 8.290 nan 0.000 0.574 262 S N -1.644 114.121 115.700 0.109 0.000 2.643 262 S HA 1.012 5.484 4.470 0.004 0.000 0.270 262 S C 0.475 175.292 174.600 0.362 0.000 1.166 262 S CA 0.717 59.053 58.200 0.226 0.000 0.815 262 S CB 1.304 64.563 63.200 0.098 0.000 1.139 262 S HN 3.330 nan 8.310 nan 0.000 0.472 263 G N 0.159 109.212 108.800 0.423 0.000 2.592 263 G HA2 0.375 4.338 3.960 0.004 0.000 0.684 263 G HA3 0.375 4.338 3.960 0.004 0.000 0.684 263 G C -0.333 174.837 174.900 0.450 0.000 1.291 263 G CA 0.028 45.387 45.100 0.432 0.000 0.891 263 G HN 2.192 nan 8.290 nan 0.000 0.544 264 T N -2.083 112.613 114.554 0.237 0.000 2.940 264 T HA 0.791 5.143 4.350 0.004 0.000 0.288 264 T C 0.132 174.771 174.700 -0.103 0.000 1.033 264 T CA -0.540 61.515 62.100 -0.076 0.000 1.033 264 T CB 1.687 70.450 68.868 -0.175 0.000 1.079 264 T HN 1.096 nan 8.240 nan 0.000 0.496 265 R N 1.626 121.954 120.500 -0.286 0.000 2.246 265 R HA 0.697 5.039 4.340 0.004 0.000 0.332 265 R C 0.470 176.686 176.300 -0.140 0.000 0.974 265 R CA -0.890 55.085 56.100 -0.207 0.000 0.837 265 R CB 0.728 30.820 30.300 -0.347 0.000 1.145 265 R HN 0.850 nan 8.270 nan 0.000 0.467 266 A N 2.798 125.579 122.820 -0.065 0.000 2.630 266 A HA 0.061 4.383 4.320 0.004 0.000 0.248 266 A C 0.405 177.952 177.584 -0.062 0.000 1.149 266 A CA 0.050 52.056 52.037 -0.052 0.000 0.859 266 A CB 0.284 19.274 19.000 -0.017 0.000 1.073 266 A HN 0.631 nan 8.150 nan 0.000 0.525 267 V N 0.000 119.885 119.914 -0.049 0.000 2.409 267 V HA 0.000 4.122 4.120 0.004 0.000 0.244 267 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 267 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556