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 1hqh_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.522 176.600 -0.130 0.000 0.988 6 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 6 K CB 0.000 32.355 32.500 -0.242 0.000 1.064 7 P HA 0.605 nan 4.420 nan 0.000 0.287 7 P C -1.055 176.252 177.300 0.013 0.000 1.290 7 P CA -0.772 62.328 63.100 -0.000 0.000 0.889 7 P CB 0.974 32.671 31.700 -0.006 0.000 1.190 8 I N 0.915 121.462 120.570 -0.039 0.000 2.512 8 I HA 0.336 4.505 4.170 -0.002 0.000 0.287 8 I C -0.216 175.864 176.117 -0.062 0.000 1.069 8 I CA -0.566 60.654 61.300 -0.132 0.000 1.056 8 I CB 1.635 39.430 38.000 -0.341 0.000 1.229 8 I HN 0.469 nan 8.210 nan 0.000 0.429 9 E N 6.118 126.302 120.200 -0.027 0.000 2.165 9 E HA 0.565 4.914 4.350 -0.002 0.000 0.266 9 E C -1.309 175.308 176.600 0.027 0.000 0.889 9 E CA -0.655 55.755 56.400 0.016 0.000 0.756 9 E CB 1.631 31.355 29.700 0.040 0.000 1.131 9 E HN 0.350 nan 8.360 nan 0.000 0.411 10 I N 5.171 125.768 120.570 0.045 0.000 2.396 10 I HA 0.316 4.485 4.170 -0.002 0.000 0.292 10 I C -0.315 175.837 176.117 0.058 0.000 0.999 10 I CA -0.144 61.189 61.300 0.054 0.000 1.310 10 I CB 1.209 39.243 38.000 0.057 0.000 1.404 10 I HN 0.491 nan 8.210 nan 0.000 0.496 11 I N 4.641 125.232 120.570 0.036 0.000 2.533 11 I HA 0.542 4.711 4.170 -0.002 0.000 0.290 11 I C 0.212 176.362 176.117 0.054 0.000 1.056 11 I CA -0.628 60.677 61.300 0.008 0.000 1.057 11 I CB 2.004 39.958 38.000 -0.078 0.000 1.240 11 I HN 0.624 nan 8.210 nan 0.000 0.423 12 G N 3.508 112.354 108.800 0.078 0.000 2.343 12 G HA2 0.612 4.571 3.960 -0.002 0.000 0.319 12 G HA3 0.612 4.571 3.960 -0.002 0.000 0.319 12 G C -0.132 174.875 174.900 0.179 0.000 1.126 12 G CA -0.472 44.694 45.100 0.111 0.000 0.889 12 G HN 0.791 nan 8.290 nan 0.000 0.457 13 A N 4.350 127.315 122.820 0.241 0.000 3.041 13 A HA 0.539 4.858 4.320 -0.002 0.000 0.307 13 A C -1.884 175.968 177.584 0.446 0.000 1.116 13 A CA -1.134 51.156 52.037 0.422 0.000 1.001 13 A CB 0.300 19.455 19.000 0.259 0.000 1.112 13 A HN 0.496 nan 8.150 nan 0.000 0.556 14 P HA -0.025 nan 4.420 nan 0.000 0.225 14 P C -0.859 176.696 177.300 0.425 0.000 1.054 14 P CA 1.077 64.380 63.100 0.338 0.000 1.244 14 P CB -0.535 31.325 31.700 0.266 0.000 1.310 15 F N 2.613 122.591 119.950 0.047 0.000 2.603 15 F HA 0.476 5.002 4.527 -0.002 0.000 0.317 15 F C 0.642 176.423 175.800 -0.032 0.000 1.066 15 F CA -0.640 57.304 58.000 -0.094 0.000 0.941 15 F CB 2.276 41.055 39.000 -0.369 0.000 1.291 15 F HN 0.151 nan 8.300 nan 0.000 0.472 16 S N 0.602 115.852 115.700 -0.750 0.000 2.760 16 S HA 0.141 4.610 4.470 -0.002 0.000 0.263 16 S C 0.652 174.876 174.600 -0.627 0.000 1.007 16 S CA -0.401 57.508 58.200 -0.485 0.000 1.358 16 S CB -0.044 63.016 63.200 -0.233 0.000 1.228 16 S HN 0.511 nan 8.310 nan 0.000 0.684 17 K N 2.464 122.179 120.400 -1.142 0.000 2.519 17 K HA 0.234 4.553 4.320 -0.002 0.000 0.196 17 K C 1.854 178.249 176.600 -0.341 0.000 1.041 17 K CA 1.039 56.939 56.287 -0.646 0.000 0.954 17 K CB -0.873 31.300 32.500 -0.546 0.000 0.774 17 K HN 0.561 nan 8.250 nan 0.000 0.480 18 G N 0.363 108.975 108.800 -0.314 0.000 2.408 18 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.217 18 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.217 18 G C 0.369 175.100 174.900 -0.281 0.000 1.150 18 G CA 0.615 45.663 45.100 -0.087 0.000 0.776 18 G HN 0.417 nan 8.290 nan 0.000 0.542 19 Q N -1.112 118.445 119.800 -0.405 0.000 2.528 19 Q HA 0.515 4.854 4.340 -0.002 0.000 0.289 19 Q C -2.471 173.364 176.000 -0.276 0.000 1.091 19 Q CA -1.989 53.495 55.803 -0.532 0.000 0.797 19 Q CB 1.392 29.577 28.738 -0.920 0.000 1.466 19 Q HN -0.040 nan 8.270 nan 0.000 0.436 20 P HA -0.006 nan 4.420 nan 0.000 0.242 20 P C -0.611 176.636 177.300 -0.089 0.000 1.197 20 P CA 0.420 63.448 63.100 -0.120 0.000 0.765 20 P CB 0.464 32.111 31.700 -0.087 0.000 0.936 21 R N 0.430 120.877 120.500 -0.089 0.000 2.255 21 R HA 0.503 4.842 4.340 -0.002 0.000 0.326 21 R C 0.628 176.898 176.300 -0.050 0.000 0.986 21 R CA -0.494 55.575 56.100 -0.051 0.000 0.847 21 R CB 1.295 31.581 30.300 -0.024 0.000 1.111 21 R HN -0.021 nan 8.270 nan 0.000 0.452 22 G N 0.576 109.353 108.800 -0.038 0.000 2.364 22 G HA2 0.422 4.381 3.960 -0.002 0.000 0.267 22 G HA3 0.422 4.381 3.960 -0.002 0.000 0.267 22 G C 0.648 175.539 174.900 -0.014 0.000 1.233 22 G CA 0.500 45.581 45.100 -0.032 0.000 0.885 22 G HN 0.746 nan 8.290 nan 0.000 0.490 23 G N 0.554 109.348 108.800 -0.011 0.000 3.876 23 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.203 23 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.203 23 G C 1.519 176.429 174.900 0.016 0.000 1.162 23 G CA 0.814 45.918 45.100 0.006 0.000 0.903 23 G HN 1.449 nan 8.290 nan 0.000 0.390 24 V N 1.622 121.544 119.914 0.013 0.000 2.418 24 V HA -0.248 3.871 4.120 -0.002 0.000 0.258 24 V C 2.655 178.778 176.094 0.049 0.000 1.088 24 V CA 2.909 65.228 62.300 0.031 0.000 1.091 24 V CB -0.922 30.919 31.823 0.030 0.000 0.669 24 V HN 0.716 nan 8.190 nan 0.000 0.461 25 E N 1.834 122.060 120.200 0.043 0.000 2.204 25 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 25 E C 1.883 178.534 176.600 0.085 0.000 0.989 25 E CA 1.486 57.937 56.400 0.086 0.000 0.824 25 E CB -0.499 29.253 29.700 0.086 0.000 0.756 25 E HN 0.689 nan 8.360 nan 0.000 0.477 26 K N 0.897 121.331 120.400 0.057 0.000 2.555 26 K HA 0.035 4.354 4.320 -0.002 0.000 0.193 26 K C 1.889 178.519 176.600 0.050 0.000 1.032 26 K CA 0.468 56.785 56.287 0.050 0.000 1.004 26 K CB -0.220 32.301 32.500 0.035 0.000 0.804 26 K HN 0.284 nan 8.250 nan 0.000 0.496 27 G N 2.946 111.780 108.800 0.056 0.000 2.739 27 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 27 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 27 G C -1.058 173.871 174.900 0.048 0.000 1.298 27 G CA 0.738 45.869 45.100 0.051 0.000 0.804 27 G HN 0.201 nan 8.290 nan 0.000 0.623 28 P HA -0.037 nan 4.420 nan 0.000 0.220 28 P C 1.988 179.316 177.300 0.047 0.000 1.144 28 P CA 1.749 64.882 63.100 0.056 0.000 0.800 28 P CB -0.139 31.608 31.700 0.078 0.000 0.772 29 A N 0.268 123.117 122.820 0.049 0.000 1.858 29 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 29 A C 2.347 179.949 177.584 0.030 0.000 1.190 29 A CA 2.253 54.313 52.037 0.040 0.000 0.617 29 A CB -1.616 17.408 19.000 0.040 0.000 0.827 29 A HN 0.209 nan 8.150 nan 0.000 0.443 30 A N -0.440 122.396 122.820 0.027 0.000 1.898 30 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 30 A C 2.178 179.772 177.584 0.016 0.000 1.181 30 A CA 1.452 53.501 52.037 0.020 0.000 0.620 30 A CB -0.681 18.331 19.000 0.019 0.000 0.819 30 A HN 0.470 nan 8.150 nan 0.000 0.442 31 L N -0.963 120.270 121.223 0.016 0.000 2.081 31 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 31 L C 2.933 179.810 176.870 0.012 0.000 1.080 31 L CA 1.580 56.425 54.840 0.009 0.000 0.754 31 L CB -0.458 41.605 42.059 0.007 0.000 0.893 31 L HN 0.374 nan 8.230 nan 0.000 0.433 32 R N -0.097 120.415 120.500 0.019 0.000 2.062 32 R HA -0.133 4.206 4.340 -0.002 0.000 0.229 32 R C 2.126 178.435 176.300 0.016 0.000 1.128 32 R CA 0.783 56.895 56.100 0.020 0.000 0.960 32 R CB -0.235 30.080 30.300 0.025 0.000 0.855 32 R HN 0.018 nan 8.270 nan 0.000 0.432 33 K N 0.967 121.376 120.400 0.016 0.000 2.585 33 K HA -0.045 4.274 4.320 -0.002 0.000 0.194 33 K C 1.116 177.722 176.600 0.010 0.000 1.037 33 K CA 0.894 57.189 56.287 0.013 0.000 0.964 33 K CB -0.004 32.504 32.500 0.014 0.000 0.787 33 K HN 0.192 nan 8.250 nan 0.000 0.488 34 A N -1.161 121.665 122.820 0.009 0.000 2.343 34 A HA 0.408 4.727 4.320 -0.002 0.000 0.223 34 A C 1.153 178.741 177.584 0.006 0.000 1.214 34 A CA 0.331 52.372 52.037 0.006 0.000 0.900 34 A CB 0.036 19.038 19.000 0.004 0.000 0.942 34 A HN 0.358 nan 8.150 nan 0.000 0.507 35 G N -0.609 108.196 108.800 0.009 0.000 2.140 35 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.211 35 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.211 35 G C 0.683 175.589 174.900 0.011 0.000 1.013 35 G CA 0.432 45.538 45.100 0.010 0.000 0.705 35 G HN 0.889 nan 8.290 nan 0.000 0.508 36 L N 0.480 121.710 121.223 0.012 0.000 2.013 36 L HA -0.037 4.302 4.340 -0.002 0.000 0.212 36 L C 2.786 179.671 176.870 0.025 0.000 1.073 36 L CA 3.039 57.888 54.840 0.014 0.000 0.753 36 L CB -0.844 41.223 42.059 0.013 0.000 0.890 36 L HN 0.370 nan 8.230 nan 0.000 0.432 37 V N -0.081 119.848 119.914 0.024 0.000 2.214 37 V HA -0.324 3.795 4.120 -0.002 0.000 0.245 37 V C 2.512 178.619 176.094 0.022 0.000 1.047 37 V CA 2.013 64.329 62.300 0.025 0.000 0.998 37 V CB -1.007 30.829 31.823 0.022 0.000 0.633 37 V HN 0.427 nan 8.190 nan 0.000 0.446 38 E N 0.544 120.755 120.200 0.018 0.000 2.095 38 E HA -0.289 4.060 4.350 -0.002 0.000 0.212 38 E C 2.137 178.749 176.600 0.019 0.000 1.044 38 E CA 2.078 58.488 56.400 0.016 0.000 0.857 38 E CB -0.439 29.269 29.700 0.013 0.000 0.764 38 E HN 0.579 nan 8.360 nan 0.000 0.462 39 K N 0.199 120.610 120.400 0.018 0.000 2.020 39 K HA -0.161 4.158 4.320 -0.002 0.000 0.212 39 K C 2.318 178.936 176.600 0.030 0.000 1.050 39 K CA 1.376 57.674 56.287 0.019 0.000 0.929 39 K CB -0.457 32.051 32.500 0.013 0.000 0.714 39 K HN 0.108 nan 8.250 nan 0.000 0.443 40 L N 1.356 122.602 121.223 0.039 0.000 2.081 40 L HA -0.266 4.073 4.340 -0.002 0.000 0.212 40 L C 2.384 179.279 176.870 0.042 0.000 1.080 40 L CA 1.500 56.373 54.840 0.055 0.000 0.754 40 L CB -0.294 41.799 42.059 0.057 0.000 0.893 40 L HN 0.225 nan 8.230 nan 0.000 0.433 41 K N -0.174 120.244 120.400 0.031 0.000 2.026 41 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 41 K C 1.831 178.453 176.600 0.035 0.000 1.048 41 K CA 1.333 57.637 56.287 0.028 0.000 0.929 41 K CB -0.153 32.358 32.500 0.019 0.000 0.713 41 K HN 0.338 nan 8.250 nan 0.000 0.439 42 E N 0.786 121.005 120.200 0.033 0.000 2.393 42 E HA -0.141 4.208 4.350 -0.002 0.000 0.201 42 E C 0.961 177.588 176.600 0.044 0.000 1.025 42 E CA 1.084 57.504 56.400 0.033 0.000 0.856 42 E CB -0.243 29.473 29.700 0.027 0.000 0.771 42 E HN 0.434 nan 8.360 nan 0.000 0.526 43 T N -1.270 113.321 114.554 0.062 0.000 2.814 43 T HA 0.051 4.400 4.350 -0.002 0.000 0.284 43 T C 1.028 175.794 174.700 0.109 0.000 0.998 43 T CA -0.398 61.760 62.100 0.095 0.000 0.935 43 T CB 1.115 70.068 68.868 0.141 0.000 1.167 43 T HN 0.140 nan 8.240 nan 0.000 0.545 44 E N -1.102 119.188 120.200 0.150 0.000 2.512 44 E HA 0.070 4.419 4.350 -0.002 0.000 0.195 44 E C -0.656 175.943 176.600 -0.001 0.000 1.083 44 E CA -0.099 56.343 56.400 0.069 0.000 0.873 44 E CB -0.346 29.383 29.700 0.047 0.000 0.897 44 E HN 0.599 nan 8.360 nan 0.000 0.514 45 Y N 1.096 121.378 120.300 -0.030 0.000 2.352 45 Y HA 0.262 4.811 4.550 -0.001 0.000 0.326 45 Y C 0.451 176.296 175.900 -0.092 0.000 1.166 45 Y CA -1.338 56.709 58.100 -0.087 0.000 1.182 45 Y CB 1.045 39.388 38.460 -0.196 0.000 1.216 45 Y HN -0.059 nan 8.280 nan 0.000 0.474 46 N N 1.928 120.638 118.700 0.016 0.000 2.408 46 N HA 0.294 5.033 4.740 -0.002 0.000 0.257 46 N C -1.414 174.094 175.510 -0.005 0.000 1.064 46 N CA 0.062 53.108 53.050 -0.006 0.000 0.952 46 N CB 0.890 39.358 38.487 -0.031 0.000 1.093 46 N HN 0.332 nan 8.380 nan 0.000 0.490 47 V N 3.126 123.035 119.914 -0.009 0.000 2.667 47 V HA 0.588 4.707 4.120 -0.002 0.000 0.308 47 V C 0.374 176.464 176.094 -0.007 0.000 1.048 47 V CA -0.905 61.381 62.300 -0.023 0.000 0.928 47 V CB 2.113 33.923 31.823 -0.022 0.000 1.004 47 V HN 0.522 nan 8.190 nan 0.000 0.444 48 R N 1.504 122.003 120.500 -0.001 0.000 2.604 48 R HA 0.367 4.706 4.340 -0.002 0.000 0.281 48 R C -1.911 174.408 176.300 0.032 0.000 1.020 48 R CA -0.581 55.527 56.100 0.013 0.000 0.899 48 R CB 2.121 32.431 30.300 0.017 0.000 1.205 48 R HN 0.826 nan 8.270 nan 0.000 0.450 49 D N 2.146 122.566 120.400 0.033 0.000 2.373 49 D HA 0.064 4.703 4.640 -0.002 0.000 0.227 49 D C 0.293 176.636 176.300 0.072 0.000 1.091 49 D CA -0.067 53.965 54.000 0.053 0.000 0.840 49 D CB 0.873 41.694 40.800 0.035 0.000 1.060 49 D HN 0.589 nan 8.370 nan 0.000 0.502 50 H N 3.658 122.727 119.070 -0.001 0.000 2.547 50 H HA 0.137 4.692 4.556 -0.001 0.000 0.266 50 H C 0.840 176.161 175.328 -0.013 0.000 0.988 50 H CA 1.086 57.130 56.048 -0.007 0.000 1.147 50 H CB 0.033 29.793 29.762 -0.003 0.000 1.365 50 H HN 0.695 nan 8.280 nan 0.000 0.589 51 G N 0.999 109.868 108.800 0.114 0.000 2.750 51 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.228 51 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.228 51 G C -1.125 173.848 174.900 0.120 0.000 1.367 51 G CA -0.058 45.086 45.100 0.074 0.000 0.871 51 G HN 0.454 nan 8.290 nan 0.000 0.560 52 D N 0.719 121.157 120.400 0.064 0.000 2.303 52 D HA 0.506 5.145 4.640 -0.002 0.000 0.236 52 D C 1.311 177.590 176.300 -0.036 0.000 1.068 52 D CA -0.383 53.645 54.000 0.046 0.000 0.830 52 D CB 1.146 41.976 40.800 0.050 0.000 1.109 52 D HN 0.553 nan 8.370 nan 0.000 0.496 53 L N 0.908 122.066 121.223 -0.108 0.000 2.498 53 L HA 0.147 4.486 4.340 -0.002 0.000 0.293 53 L C 0.788 177.311 176.870 -0.578 0.000 1.271 53 L CA 0.141 54.759 54.840 -0.370 0.000 0.831 53 L CB 0.057 41.754 42.059 -0.604 0.000 1.091 53 L HN 0.346 nan 8.230 nan 0.000 0.535 54 A N 1.906 124.360 122.820 -0.611 0.000 2.331 54 A HA 0.698 5.017 4.320 -0.002 0.000 0.320 54 A C -1.056 176.172 177.584 -0.593 0.000 1.138 54 A CA -0.405 51.370 52.037 -0.437 0.000 0.790 54 A CB 0.554 19.437 19.000 -0.196 0.000 1.206 54 A HN 0.437 nan 8.150 nan 0.000 0.470 55 F N 3.008 122.978 119.950 0.035 0.000 2.311 55 F HA 0.357 4.883 4.527 -0.001 0.000 0.371 55 F C 0.694 176.522 175.800 0.046 0.000 1.083 55 F CA -0.886 57.129 58.000 0.025 0.000 1.113 55 F CB 1.271 40.312 39.000 0.068 0.000 1.349 55 F HN 0.464 nan 8.300 nan 0.000 0.470 56 V N -0.235 119.764 119.914 0.141 0.000 2.644 56 V HA 0.017 4.136 4.120 -0.002 0.000 0.305 56 V C 0.284 176.456 176.094 0.130 0.000 1.053 56 V CA -0.277 62.081 62.300 0.097 0.000 1.186 56 V CB 0.534 32.385 31.823 0.046 0.000 0.895 56 V HN 0.586 nan 8.190 nan 0.000 0.490 57 D N 3.782 124.250 120.400 0.113 0.000 2.316 57 D HA 0.258 4.897 4.640 -0.002 0.000 0.245 57 D C -0.180 176.169 176.300 0.081 0.000 1.171 57 D CA -0.192 53.876 54.000 0.114 0.000 0.856 57 D CB 1.774 42.634 40.800 0.101 0.000 1.090 57 D HN 0.588 nan 8.370 nan 0.000 0.476 58 V N 7.453 127.417 119.914 0.083 0.000 2.409 58 V HA 0.055 4.174 4.120 -0.002 0.000 0.270 58 V C -1.545 174.584 176.094 0.059 0.000 1.019 58 V CA -0.947 61.390 62.300 0.063 0.000 1.066 58 V CB 0.297 32.158 31.823 0.062 0.000 1.021 58 V HN 0.463 nan 8.190 nan 0.000 0.476 59 P HA 0.009 nan 4.420 nan 0.000 0.266 59 P C 0.189 177.516 177.300 0.046 0.000 1.195 59 P CA 0.008 63.134 63.100 0.044 0.000 0.768 59 P CB 0.193 31.915 31.700 0.036 0.000 0.838 60 N N 0.993 119.720 118.700 0.044 0.000 2.642 60 N HA -0.212 4.527 4.740 -0.002 0.000 0.269 60 N C -0.740 174.805 175.510 0.058 0.000 1.073 60 N CA 0.503 53.581 53.050 0.047 0.000 0.748 60 N CB -1.368 37.144 38.487 0.042 0.000 0.894 60 N HN 0.370 nan 8.380 nan 0.000 0.548 61 D N 0.888 121.327 120.400 0.065 0.000 2.374 61 D HA 0.170 4.809 4.640 -0.002 0.000 0.240 61 D C -0.595 175.759 176.300 0.090 0.000 1.229 61 D CA 0.083 54.133 54.000 0.082 0.000 0.895 61 D CB 0.337 41.190 40.800 0.088 0.000 1.046 61 D HN 0.353 nan 8.370 nan 0.000 0.498 62 S N 4.397 120.158 115.700 0.102 0.000 2.528 62 S HA 0.259 4.728 4.470 -0.002 0.000 0.277 62 S C -2.220 172.470 174.600 0.150 0.000 1.297 62 S CA -1.097 57.169 58.200 0.111 0.000 1.052 62 S CB 1.202 64.469 63.200 0.112 0.000 0.917 62 S HN 0.357 nan 8.310 nan 0.000 0.492 63 P HA 0.090 nan 4.420 nan 0.000 0.256 63 P C -0.355 177.053 177.300 0.180 0.000 1.688 63 P CA -0.359 62.826 63.100 0.142 0.000 1.162 63 P CB -0.522 31.226 31.700 0.080 0.000 1.870 64 F N 4.758 124.767 119.950 0.099 0.000 2.392 64 F HA -0.140 4.386 4.527 -0.002 0.000 0.318 64 F C 1.197 177.046 175.800 0.081 0.000 1.209 64 F CA 0.884 58.944 58.000 0.101 0.000 0.914 64 F CB -1.072 38.015 39.000 0.145 0.000 1.103 64 F HN 0.484 nan 8.300 nan 0.000 0.591 65 Q N 2.217 121.880 119.800 -0.228 0.000 1.351 65 Q HA -0.360 3.979 4.340 -0.002 0.000 0.305 65 Q C 1.311 177.242 176.000 -0.115 0.000 0.944 65 Q CA 1.519 57.160 55.803 -0.269 0.000 0.833 65 Q CB -1.469 26.965 28.738 -0.507 0.000 3.590 65 Q HN 0.594 nan 8.270 nan 0.000 0.523 66 I N 0.768 121.272 120.570 -0.110 0.000 2.400 66 I HA -0.040 4.129 4.170 -0.002 0.000 0.248 66 I C 0.902 177.021 176.117 0.003 0.000 1.109 66 I CA 0.461 61.736 61.300 -0.042 0.000 1.425 66 I CB 0.192 38.165 38.000 -0.044 0.000 1.094 66 I HN 0.234 nan 8.210 nan 0.000 0.425 67 V N 3.738 123.664 119.914 0.020 0.000 2.742 67 V HA -0.198 3.922 4.120 -0.002 0.000 0.302 67 V C 0.363 176.541 176.094 0.139 0.000 1.133 67 V CA 0.997 63.361 62.300 0.107 0.000 1.284 67 V CB -0.866 31.098 31.823 0.236 0.000 0.850 67 V HN 0.294 nan 8.190 nan 0.000 0.494 68 K N 3.986 124.453 120.400 0.113 0.000 2.185 68 K HA 0.407 4.726 4.320 -0.002 0.000 0.240 68 K C 0.675 177.362 176.600 0.145 0.000 0.983 68 K CA -0.948 55.404 56.287 0.108 0.000 0.873 68 K CB 0.622 33.150 32.500 0.047 0.000 1.118 68 K HN 0.645 nan 8.250 nan 0.000 0.441 69 N N 1.096 119.875 118.700 0.132 0.000 2.685 69 N HA -0.164 4.575 4.740 -0.002 0.000 0.251 69 N C -1.708 173.936 175.510 0.224 0.000 1.020 69 N CA 0.597 53.734 53.050 0.145 0.000 0.762 69 N CB -1.082 37.460 38.487 0.092 0.000 0.958 69 N HN 0.565 nan 8.380 nan 0.000 0.539 70 P HA -0.198 nan 4.420 nan 0.000 0.217 70 P C 1.250 178.710 177.300 0.266 0.000 1.148 70 P CA 1.411 64.803 63.100 0.488 0.000 0.828 70 P CB 0.137 32.166 31.700 0.547 0.000 0.783 71 R N -0.198 120.393 120.500 0.150 0.000 2.073 71 R HA 0.021 4.360 4.340 -0.002 0.000 0.229 71 R C 2.743 179.053 176.300 0.016 0.000 1.120 71 R CA 1.379 57.500 56.100 0.035 0.000 0.967 71 R CB -0.811 29.526 30.300 0.061 0.000 0.862 71 R HN 0.194 nan 8.270 nan 0.000 0.436 72 S N 0.814 116.577 115.700 0.105 0.000 2.359 72 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 72 S C 2.028 176.723 174.600 0.158 0.000 1.035 72 S CA 1.328 59.624 58.200 0.161 0.000 1.018 72 S CB -0.142 63.200 63.200 0.237 0.000 0.876 72 S HN 0.072 nan 8.310 nan 0.000 0.448 73 V N 1.418 121.478 119.914 0.244 0.000 3.141 73 V HA -0.005 4.114 4.120 -0.002 0.000 0.265 73 V C 2.264 178.261 176.094 -0.162 0.000 1.126 73 V CA 1.455 63.888 62.300 0.223 0.000 1.141 73 V CB -1.095 31.019 31.823 0.484 0.000 0.743 73 V HN 0.582 nan 8.190 nan 0.000 0.492 74 G N -0.103 108.431 108.800 -0.443 0.000 2.510 74 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.212 74 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.212 74 G C 1.562 176.364 174.900 -0.163 0.000 1.151 74 G CA 0.505 45.220 45.100 -0.641 0.000 0.817 74 G HN 0.444 nan 8.290 nan 0.000 0.534 75 K N 1.245 121.527 120.400 -0.196 0.000 2.137 75 K HA 0.335 4.654 4.320 -0.002 0.000 0.202 75 K C 2.556 179.024 176.600 -0.219 0.000 1.052 75 K CA 1.260 57.420 56.287 -0.211 0.000 0.961 75 K CB -0.532 31.905 32.500 -0.105 0.000 0.741 75 K HN 0.097 nan 8.250 nan 0.000 0.452 76 A N 1.172 123.832 122.820 -0.266 0.000 1.902 76 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 76 A C 1.983 179.376 177.584 -0.319 0.000 1.181 76 A CA 1.787 53.584 52.037 -0.400 0.000 0.623 76 A CB -0.672 17.444 19.000 -1.472 0.000 0.818 76 A HN 0.398 nan 8.150 nan 0.000 0.443 77 N N -0.631 117.908 118.700 -0.268 0.000 2.270 77 N HA -0.139 4.600 4.740 -0.002 0.000 0.181 77 N C 1.811 177.188 175.510 -0.221 0.000 1.016 77 N CA 1.415 54.457 53.050 -0.014 0.000 0.870 77 N CB -0.174 38.524 38.487 0.352 0.000 0.979 77 N HN 0.800 nan 8.380 nan 0.000 0.431 78 E N 1.235 120.973 120.200 -0.771 0.000 2.028 78 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 78 E C 1.967 178.147 176.600 -0.700 0.000 0.988 78 E CA 0.918 56.329 56.400 -1.649 0.000 0.799 78 E CB -0.059 28.523 29.700 -1.862 0.000 0.755 78 E HN 0.285 nan 8.360 nan 0.000 0.447 79 Q N 0.233 119.794 119.800 -0.399 0.000 2.112 79 Q HA -0.227 4.112 4.340 -0.002 0.000 0.206 79 Q C 2.310 178.240 176.000 -0.117 0.000 0.987 79 Q CA 1.697 57.383 55.803 -0.195 0.000 0.858 79 Q CB -0.184 28.506 28.738 -0.080 0.000 0.905 79 Q HN 0.371 nan 8.270 nan 0.000 0.420 80 L N 0.788 121.978 121.223 -0.055 0.000 1.961 80 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 80 L C 2.379 179.241 176.870 -0.014 0.000 1.072 80 L CA 2.462 57.306 54.840 0.006 0.000 0.749 80 L CB -1.302 40.799 42.059 0.069 0.000 0.889 80 L HN 0.291 nan 8.230 nan 0.000 0.432 81 A N -0.307 122.512 122.820 -0.002 0.000 1.929 81 A HA -0.341 3.978 4.320 -0.002 0.000 0.221 81 A C 2.453 180.052 177.584 0.025 0.000 1.211 81 A CA 3.010 55.085 52.037 0.063 0.000 0.657 81 A CB -1.529 17.560 19.000 0.148 0.000 0.827 81 A HN 0.714 nan 8.150 nan 0.000 0.462 82 A N -0.795 121.998 122.820 -0.046 0.000 1.851 82 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 82 A C 2.238 179.814 177.584 -0.015 0.000 1.195 82 A CA 2.178 54.195 52.037 -0.033 0.000 0.622 82 A CB -1.234 17.721 19.000 -0.075 0.000 0.831 82 A HN 0.658 nan 8.150 nan 0.000 0.444 83 V N -0.275 119.616 119.914 -0.038 0.000 2.380 83 V HA -0.264 3.855 4.120 -0.002 0.000 0.251 83 V C 2.524 178.589 176.094 -0.049 0.000 1.063 83 V CA 2.034 64.300 62.300 -0.057 0.000 1.055 83 V CB -1.045 30.681 31.823 -0.160 0.000 0.657 83 V HN 0.369 nan 8.190 nan 0.000 0.455 84 V N 0.322 120.224 119.914 -0.020 0.000 2.270 84 V HA -0.238 3.882 4.120 -0.002 0.000 0.245 84 V C 2.770 178.889 176.094 0.041 0.000 1.043 84 V CA 2.045 64.353 62.300 0.012 0.000 1.014 84 V CB -1.204 30.656 31.823 0.061 0.000 0.645 84 V HN 0.556 nan 8.190 nan 0.000 0.447 85 A N -0.297 122.561 122.820 0.064 0.000 1.986 85 A HA -0.300 4.019 4.320 -0.002 0.000 0.220 85 A C 2.137 179.755 177.584 0.056 0.000 1.171 85 A CA 2.257 54.341 52.037 0.079 0.000 0.640 85 A CB -0.538 18.508 19.000 0.075 0.000 0.811 85 A HN 0.580 nan 8.150 nan 0.000 0.451 86 E N 0.104 120.327 120.200 0.039 0.000 2.017 86 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 86 E C 2.278 178.902 176.600 0.041 0.000 0.997 86 E CA 2.476 58.898 56.400 0.037 0.000 0.804 86 E CB -0.601 29.122 29.700 0.037 0.000 0.757 86 E HN 0.691 nan 8.360 nan 0.000 0.448 87 T N -1.494 113.083 114.554 0.038 0.000 2.904 87 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 87 T C 1.766 176.494 174.700 0.047 0.000 1.059 87 T CA 0.810 62.934 62.100 0.040 0.000 1.137 87 T CB -0.210 68.674 68.868 0.027 0.000 0.879 87 T HN 0.016 nan 8.240 nan 0.000 0.467 88 Q N 1.230 121.064 119.800 0.056 0.000 2.181 88 Q HA -0.063 4.276 4.340 -0.002 0.000 0.205 88 Q C 2.282 178.352 176.000 0.116 0.000 0.980 88 Q CA 1.385 57.252 55.803 0.106 0.000 0.862 88 Q CB -0.348 28.482 28.738 0.154 0.000 0.905 88 Q HN 0.679 nan 8.270 nan 0.000 0.429 89 K N 0.748 121.189 120.400 0.068 0.000 2.002 89 K HA -0.113 4.206 4.320 -0.002 0.000 0.209 89 K C 1.387 178.011 176.600 0.040 0.000 1.048 89 K CA 1.202 57.513 56.287 0.039 0.000 0.930 89 K CB 0.011 32.528 32.500 0.028 0.000 0.714 89 K HN 0.157 nan 8.250 nan 0.000 0.438 90 N N 0.039 118.764 118.700 0.041 0.000 2.585 90 N HA -0.087 4.652 4.740 -0.002 0.000 0.188 90 N C 0.998 176.534 175.510 0.043 0.000 1.102 90 N CA 1.319 54.389 53.050 0.035 0.000 0.920 90 N CB 0.250 38.756 38.487 0.031 0.000 0.963 90 N HN 0.585 nan 8.380 nan 0.000 0.447 91 G N 0.488 109.329 108.800 0.068 0.000 2.157 91 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.239 91 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.239 91 G C 0.354 175.297 174.900 0.071 0.000 0.982 91 G CA 0.641 45.793 45.100 0.086 0.000 0.650 91 G HN 0.558 nan 8.290 nan 0.000 0.527 92 T N -0.958 113.628 114.554 0.054 0.000 2.899 92 T HA 0.702 5.051 4.350 -0.002 0.000 0.284 92 T C 0.568 175.285 174.700 0.027 0.000 1.004 92 T CA -0.753 61.368 62.100 0.035 0.000 1.043 92 T CB 1.677 70.558 68.868 0.021 0.000 1.013 92 T HN 0.513 nan 8.240 nan 0.000 0.518 93 I N 3.028 123.609 120.570 0.018 0.000 2.325 93 I HA 0.225 4.394 4.170 -0.002 0.000 0.291 93 I C 0.760 176.882 176.117 0.008 0.000 1.019 93 I CA -0.689 60.621 61.300 0.017 0.000 1.302 93 I CB 1.250 39.289 38.000 0.065 0.000 1.401 93 I HN 0.818 nan 8.210 nan 0.000 0.485 94 S N 6.032 121.724 115.700 -0.014 0.000 2.489 94 S HA 0.455 4.924 4.470 -0.002 0.000 0.277 94 S C -0.304 174.336 174.600 0.067 0.000 1.230 94 S CA -0.766 57.440 58.200 0.009 0.000 1.053 94 S CB 1.263 64.450 63.200 -0.022 0.000 0.955 94 S HN 0.360 nan 8.310 nan 0.000 0.488 95 V N 4.165 124.130 119.914 0.084 0.000 2.250 95 V HA 0.252 4.372 4.120 -0.002 0.000 0.268 95 V C -0.029 176.104 176.094 0.064 0.000 1.043 95 V CA -0.853 61.510 62.300 0.105 0.000 0.814 95 V CB 0.487 32.420 31.823 0.184 0.000 1.072 95 V HN 0.828 nan 8.190 nan 0.000 0.451 96 V N 5.826 125.776 119.914 0.060 0.000 2.614 96 V HA 0.299 4.418 4.120 -0.002 0.000 0.291 96 V C 0.176 176.299 176.094 0.049 0.000 1.049 96 V CA -0.122 62.218 62.300 0.066 0.000 1.038 96 V CB 1.265 33.149 31.823 0.102 0.000 0.980 96 V HN 0.607 nan 8.190 nan 0.000 0.481 97 L N 4.709 125.969 121.223 0.061 0.000 2.319 97 L HA 0.648 4.987 4.340 -0.002 0.000 0.281 97 L C 0.728 177.646 176.870 0.080 0.000 1.005 97 L CA -0.271 54.600 54.840 0.051 0.000 0.828 97 L CB 1.417 43.507 42.059 0.051 0.000 1.227 97 L HN 0.772 nan 8.230 nan 0.000 0.415 98 G N 1.133 109.972 108.800 0.064 0.000 2.547 98 G HA2 0.617 4.577 3.960 -0.002 0.000 0.291 98 G HA3 0.617 4.577 3.960 -0.002 0.000 0.291 98 G C 0.086 175.040 174.900 0.091 0.000 1.211 98 G CA -0.079 45.078 45.100 0.096 0.000 0.950 98 G HN 0.912 nan 8.290 nan 0.000 0.504 99 G N -0.144 108.721 108.800 0.108 0.000 2.778 99 G HA2 0.189 4.148 3.960 -0.002 0.000 0.686 99 G HA3 0.189 4.148 3.960 -0.002 0.000 0.686 99 G C -0.080 174.903 174.900 0.139 0.000 1.309 99 G CA 0.294 45.481 45.100 0.144 0.000 0.904 99 G HN 1.353 nan 8.290 nan 0.000 0.593 100 D N -0.339 120.153 120.400 0.153 0.000 2.349 100 D HA 0.113 4.753 4.640 -0.002 0.000 0.239 100 D C 1.202 177.667 176.300 0.275 0.000 1.315 100 D CA 0.438 54.559 54.000 0.202 0.000 0.937 100 D CB 0.276 41.194 40.800 0.198 0.000 1.133 100 D HN 0.646 nan 8.370 nan 0.000 0.489 101 H N -1.754 117.428 119.070 0.186 0.000 2.551 101 H HA 0.000 4.555 4.556 -0.002 0.000 0.266 101 H C 1.259 176.720 175.328 0.222 0.000 0.977 101 H CA 0.370 56.512 56.048 0.155 0.000 1.163 101 H CB 0.337 30.162 29.762 0.105 0.000 1.381 101 H HN 0.452 nan 8.280 nan 0.000 0.581 102 S N -0.193 115.719 115.700 0.352 0.000 2.603 102 S HA -0.062 4.407 4.470 -0.002 0.000 0.229 102 S C 1.555 176.304 174.600 0.248 0.000 0.972 102 S CA 0.196 58.550 58.200 0.257 0.000 0.935 102 S CB -0.100 63.251 63.200 0.253 0.000 0.769 102 S HN 0.308 nan 8.310 nan 0.000 0.536 103 M N 1.237 121.000 119.600 0.271 0.000 2.628 103 M HA 0.360 4.839 4.480 -0.002 0.000 0.232 103 M C 2.002 178.448 176.300 0.243 0.000 1.128 103 M CA -0.039 55.375 55.300 0.190 0.000 1.040 103 M CB -1.468 31.221 32.600 0.149 0.000 1.608 103 M HN 0.546 nan 8.290 nan 0.000 0.507 104 A N 0.669 123.674 122.820 0.308 0.000 1.897 104 A HA -0.072 4.247 4.320 -0.002 0.000 0.215 104 A C 2.163 179.926 177.584 0.298 0.000 1.181 104 A CA 0.923 53.176 52.037 0.359 0.000 0.620 104 A CB -0.489 18.794 19.000 0.470 0.000 0.821 104 A HN 0.429 nan 8.150 nan 0.000 0.443 105 I N -0.112 120.609 120.570 0.252 0.000 2.145 105 I HA -0.310 3.859 4.170 -0.002 0.000 0.244 105 I C 2.624 178.939 176.117 0.330 0.000 1.075 105 I CA 1.409 62.856 61.300 0.245 0.000 1.332 105 I CB -0.938 37.193 38.000 0.218 0.000 1.033 105 I HN 0.423 nan 8.210 nan 0.000 0.410 106 G N -0.199 108.801 108.800 0.334 0.000 2.679 106 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.214 106 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.214 106 G C 1.649 176.695 174.900 0.244 0.000 1.315 106 G CA 1.077 46.370 45.100 0.320 0.000 0.836 106 G HN 0.390 nan 8.290 nan 0.000 0.580 107 S N 0.376 116.200 115.700 0.208 0.000 2.426 107 S HA -0.266 4.203 4.470 -0.002 0.000 0.253 107 S C 2.406 177.107 174.600 0.169 0.000 1.104 107 S CA 2.092 60.419 58.200 0.212 0.000 1.158 107 S CB -0.440 62.929 63.200 0.282 0.000 1.043 107 S HN 0.354 nan 8.310 nan 0.000 0.443 108 I N 0.389 121.021 120.570 0.103 0.000 2.233 108 I HA -0.102 4.067 4.170 -0.002 0.000 0.243 108 I C 2.704 178.844 176.117 0.038 0.000 1.093 108 I CA 1.179 62.415 61.300 -0.107 0.000 1.380 108 I CB -0.688 37.276 38.000 -0.060 0.000 1.067 108 I HN 0.295 nan 8.210 nan 0.000 0.413 109 S N 1.057 116.843 115.700 0.144 0.000 2.353 109 S HA -0.171 4.298 4.470 -0.002 0.000 0.222 109 S C 2.157 176.869 174.600 0.187 0.000 1.035 109 S CA 1.653 59.963 58.200 0.183 0.000 1.025 109 S CB -0.917 62.468 63.200 0.308 0.000 0.902 109 S HN 0.640 nan 8.310 nan 0.000 0.440 110 G N 0.598 109.519 108.800 0.202 0.000 2.491 110 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 110 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 110 G C 1.138 176.158 174.900 0.200 0.000 1.180 110 G CA 1.425 46.627 45.100 0.169 0.000 0.774 110 G HN 0.694 nan 8.290 nan 0.000 0.562 111 H N 0.775 119.891 119.070 0.078 0.000 2.289 111 H HA -0.115 4.441 4.556 -0.002 0.000 0.296 111 H C 2.902 178.297 175.328 0.112 0.000 1.091 111 H CA 1.273 57.377 56.048 0.094 0.000 1.274 111 H CB -0.051 29.726 29.762 0.025 0.000 1.364 111 H HN 0.341 nan 8.280 nan 0.000 0.490 112 A N 1.245 124.132 122.820 0.110 0.000 1.927 112 A HA -0.305 4.014 4.320 -0.002 0.000 0.220 112 A C 2.384 180.022 177.584 0.089 0.000 1.185 112 A CA 2.034 54.091 52.037 0.035 0.000 0.639 112 A CB -0.751 18.263 19.000 0.024 0.000 0.820 112 A HN 0.530 nan 8.150 nan 0.000 0.451 113 R N -0.994 119.573 120.500 0.111 0.000 2.143 113 R HA -0.184 4.155 4.340 -0.002 0.000 0.239 113 R C 1.989 178.324 176.300 0.058 0.000 1.126 113 R CA 2.030 58.181 56.100 0.086 0.000 0.927 113 R CB -0.907 29.450 30.300 0.095 0.000 0.860 113 R HN 0.405 nan 8.270 nan 0.000 0.433 114 V N -0.289 119.676 119.914 0.085 0.000 2.626 114 V HA -0.159 3.960 4.120 -0.002 0.000 0.252 114 V C 0.068 176.010 176.094 -0.253 0.000 1.067 114 V CA 1.492 63.764 62.300 -0.046 0.000 1.081 114 V CB -0.628 31.210 31.823 0.026 0.000 0.686 114 V HN 0.385 nan 8.190 nan 0.000 0.468 115 H N -0.383 118.744 119.070 0.096 0.000 2.808 115 H HA 0.274 4.829 4.556 -0.001 0.000 0.268 115 H C -2.171 173.149 175.328 -0.014 0.000 1.306 115 H CA -1.350 54.727 56.048 0.048 0.000 1.565 115 H CB 1.236 31.041 29.762 0.072 0.000 1.632 115 H HN 0.051 nan 8.280 nan 0.000 0.525 116 P HA -0.047 nan 4.420 nan 0.000 0.249 116 P C 0.184 177.499 177.300 0.025 0.000 1.229 116 P CA 0.522 63.642 63.100 0.033 0.000 0.788 116 P CB 0.574 32.288 31.700 0.023 0.000 1.072 117 D N -0.201 120.228 120.400 0.048 0.000 2.360 117 D HA -0.002 4.637 4.640 -0.002 0.000 0.210 117 D C 1.054 177.367 176.300 0.021 0.000 1.047 117 D CA -0.137 53.883 54.000 0.034 0.000 0.854 117 D CB -0.807 40.022 40.800 0.049 0.000 0.936 117 D HN 0.099 nan 8.370 nan 0.000 0.514 118 L N 1.394 122.617 121.223 0.001 0.000 2.516 118 L HA 0.149 4.488 4.340 -0.002 0.000 0.288 118 L C 0.248 177.112 176.870 -0.009 0.000 1.246 118 L CA -1.514 53.300 54.840 -0.044 0.000 0.844 118 L CB -0.458 41.472 42.059 -0.215 0.000 1.106 118 L HN 0.235 nan 8.230 nan 0.000 0.509 119 C N 0.642 119.962 119.300 0.032 0.000 2.529 119 C HA 0.928 5.387 4.460 -0.002 0.000 0.329 119 C C 0.042 175.106 174.990 0.124 0.000 1.194 119 C CA -0.970 58.092 59.018 0.074 0.000 1.779 119 C CB 0.958 28.756 27.740 0.096 0.000 2.322 119 C HN 0.813 nan 8.230 nan 0.000 0.500 120 V N 2.877 122.875 119.914 0.141 0.000 2.495 120 V HA 0.501 4.621 4.120 -0.002 0.000 0.298 120 V C -0.170 176.032 176.094 0.180 0.000 1.031 120 V CA -0.322 62.106 62.300 0.212 0.000 0.871 120 V CB 1.622 33.594 31.823 0.249 0.000 0.988 120 V HN 0.829 nan 8.190 nan 0.000 0.432 121 I N 4.347 125.027 120.570 0.183 0.000 2.354 121 I HA 0.286 4.455 4.170 -0.002 0.000 0.286 121 I C -0.626 175.594 176.117 0.171 0.000 1.007 121 I CA -0.249 61.129 61.300 0.130 0.000 1.167 121 I CB 1.214 39.255 38.000 0.069 0.000 1.320 121 I HN 0.648 nan 8.210 nan 0.000 0.458 122 W N 8.275 129.542 121.300 -0.055 0.000 2.253 122 W HA 0.400 5.059 4.660 -0.002 0.000 0.348 122 W C -0.959 175.580 176.519 0.033 0.000 0.920 122 W CA -0.548 56.802 57.345 0.008 0.000 1.518 122 W CB 1.305 30.721 29.460 -0.073 0.000 1.446 122 W HN 0.162 nan 8.180 nan 0.000 0.361 123 V N 5.727 125.544 119.914 -0.163 0.000 2.370 123 V HA 0.155 4.274 4.120 -0.002 0.000 0.257 123 V C 0.064 175.952 176.094 -0.342 0.000 1.064 123 V CA 0.322 62.397 62.300 -0.375 0.000 0.975 123 V CB 0.562 31.757 31.823 -1.047 0.000 1.067 123 V HN 0.370 nan 8.190 nan 0.000 0.485 124 D N 3.208 123.600 120.400 -0.014 0.000 2.623 124 D HA 0.562 5.202 4.640 -0.002 0.000 0.241 124 D C 0.525 176.859 176.300 0.056 0.000 1.241 124 D CA 0.018 54.071 54.000 0.088 0.000 0.788 124 D CB 2.671 43.728 40.800 0.427 0.000 1.413 124 D HN 0.335 nan 8.370 nan 0.000 0.429 125 A N 1.350 124.144 122.820 -0.043 0.000 1.930 125 A HA 0.053 4.372 4.320 -0.002 0.000 0.215 125 A C 0.430 177.798 177.584 -0.359 0.000 1.176 125 A CA 1.181 53.053 52.037 -0.275 0.000 0.632 125 A CB -0.469 18.236 19.000 -0.491 0.000 0.819 125 A HN 0.619 nan 8.150 nan 0.000 0.445 126 H N -1.969 117.140 119.070 0.065 0.000 2.567 126 H HA 0.455 5.010 4.556 -0.001 0.000 0.345 126 H C 1.260 176.607 175.328 0.032 0.000 1.169 126 H CA 0.156 56.216 56.048 0.021 0.000 1.227 126 H CB 1.007 30.787 29.762 0.029 0.000 1.607 126 H HN 0.133 nan 8.280 nan 0.000 0.534 127 T N -2.618 111.909 114.554 -0.046 0.000 3.044 127 T HA -0.029 4.321 4.350 -0.002 0.000 0.255 127 T C 0.188 174.821 174.700 -0.112 0.000 1.073 127 T CA 0.356 62.241 62.100 -0.359 0.000 1.125 127 T CB -0.093 68.412 68.868 -0.605 0.000 0.908 127 T HN 0.694 nan 8.240 nan 0.000 0.480 128 D N 0.382 120.771 120.400 -0.018 0.000 2.882 128 D HA -0.160 4.479 4.640 -0.002 0.000 0.229 128 D C 0.311 176.548 176.300 -0.107 0.000 1.167 128 D CA 0.418 54.394 54.000 -0.040 0.000 0.759 128 D CB -1.706 39.115 40.800 0.034 0.000 1.088 128 D HN 0.532 nan 8.370 nan 0.000 0.425 129 I N -0.489 120.022 120.570 -0.100 0.000 3.855 129 I HA -0.029 4.140 4.170 -0.002 0.000 0.327 129 I C 0.353 176.423 176.117 -0.078 0.000 1.359 129 I CA -0.178 61.069 61.300 -0.088 0.000 1.142 129 I CB 0.041 38.013 38.000 -0.048 0.000 1.041 129 I HN -0.091 nan 8.210 nan 0.000 0.403 130 N N 1.706 120.361 118.700 -0.075 0.000 2.482 130 N HA 0.125 4.864 4.740 -0.002 0.000 0.260 130 N C 0.200 175.619 175.510 -0.151 0.000 1.236 130 N CA 0.390 53.391 53.050 -0.081 0.000 0.938 130 N CB 1.064 39.519 38.487 -0.054 0.000 1.128 130 N HN 0.218 nan 8.380 nan 0.000 0.448 131 T N -2.414 112.014 114.554 -0.210 0.000 2.937 131 T HA 0.404 4.753 4.350 -0.002 0.000 0.283 131 T C -2.077 172.464 174.700 -0.266 0.000 1.012 131 T CA -1.826 60.002 62.100 -0.453 0.000 0.997 131 T CB 1.769 70.321 68.868 -0.526 0.000 1.136 131 T HN 0.091 nan 8.240 nan 0.000 0.551 132 P HA 0.125 nan 4.420 nan 0.000 0.231 132 P C 0.948 178.218 177.300 -0.050 0.000 1.158 132 P CA 0.680 63.755 63.100 -0.042 0.000 0.763 132 P CB -0.123 31.666 31.700 0.147 0.000 0.805 133 L N -2.045 119.143 121.223 -0.059 0.000 2.607 133 L HA 0.101 4.440 4.340 -0.002 0.000 0.228 133 L C 1.897 178.738 176.870 -0.048 0.000 1.123 133 L CA 1.071 55.890 54.840 -0.034 0.000 0.890 133 L CB -0.678 41.387 42.059 0.009 0.000 1.103 133 L HN 0.137 nan 8.230 nan 0.000 0.468 134 T N -5.312 109.207 114.554 -0.059 0.000 3.098 134 T HA 0.033 4.382 4.350 -0.002 0.000 0.246 134 T C 1.016 175.691 174.700 -0.040 0.000 0.983 134 T CA 0.403 62.474 62.100 -0.049 0.000 1.094 134 T CB -0.459 68.383 68.868 -0.043 0.000 1.035 134 T HN 0.170 nan 8.240 nan 0.000 0.456 135 T N 2.163 116.692 114.554 -0.040 0.000 2.870 135 T HA 0.065 4.414 4.350 -0.002 0.000 0.311 135 T C 0.715 175.402 174.700 -0.022 0.000 1.052 135 T CA 0.294 62.380 62.100 -0.024 0.000 1.131 135 T CB 0.231 69.089 68.868 -0.017 0.000 1.082 135 T HN 0.260 nan 8.240 nan 0.000 0.511 136 S N 0.678 116.371 115.700 -0.012 0.000 2.559 136 S HA 0.338 4.807 4.470 -0.002 0.000 0.226 136 S C 0.532 175.127 174.600 -0.009 0.000 1.000 136 S CA -0.197 57.996 58.200 -0.013 0.000 0.948 136 S CB 0.085 63.280 63.200 -0.008 0.000 0.870 136 S HN 1.045 nan 8.310 nan 0.000 0.497 137 S N -0.819 114.878 115.700 -0.004 0.000 2.556 137 S HA 0.642 5.111 4.470 -0.002 0.000 0.271 137 S C 0.770 175.371 174.600 0.001 0.000 1.135 137 S CA -0.394 57.804 58.200 -0.003 0.000 0.858 137 S CB 1.228 64.429 63.200 0.001 0.000 1.114 137 S HN 0.075 nan 8.310 nan 0.000 0.468 138 G N 0.916 109.717 108.800 0.000 0.000 2.598 138 G HA2 0.004 3.963 3.960 -0.002 0.000 0.215 138 G HA3 0.004 3.963 3.960 -0.002 0.000 0.215 138 G C 0.193 175.105 174.900 0.019 0.000 1.131 138 G CA -0.318 44.793 45.100 0.018 0.000 0.785 138 G HN 0.777 nan 8.290 nan 0.000 0.539 139 N N 1.190 119.884 118.700 -0.008 0.000 2.292 139 N HA -0.052 4.687 4.740 -0.002 0.000 0.284 139 N C 1.216 176.766 175.510 0.066 0.000 1.387 139 N CA 0.188 53.218 53.050 -0.033 0.000 0.961 139 N CB 0.764 39.208 38.487 -0.072 0.000 1.356 139 N HN 0.179 nan 8.380 nan 0.000 0.491 140 L N 1.324 122.576 121.223 0.048 0.000 2.201 140 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 140 L C 2.126 179.064 176.870 0.112 0.000 1.105 140 L CA 0.925 55.782 54.840 0.028 0.000 0.775 140 L CB -0.428 41.637 42.059 0.010 0.000 0.913 140 L HN 0.737 nan 8.230 nan 0.000 0.440 141 H N -1.774 117.305 119.070 0.015 0.000 2.566 141 H HA -0.052 4.503 4.556 -0.002 0.000 0.285 141 H C 1.372 176.722 175.328 0.036 0.000 1.041 141 H CA 0.497 56.579 56.048 0.057 0.000 1.207 141 H CB -0.084 29.724 29.762 0.077 0.000 1.353 141 H HN 0.252 nan 8.280 nan 0.000 0.604 142 G N -0.095 108.822 108.800 0.194 0.000 4.044 142 G HA2 0.167 4.126 3.960 -0.002 0.000 0.297 142 G HA3 0.167 4.126 3.960 -0.002 0.000 0.297 142 G C 0.380 175.273 174.900 -0.013 0.000 1.101 142 G CA -0.309 44.795 45.100 0.007 0.000 0.884 142 G HN 0.493 nan 8.290 nan 0.000 0.538 143 Q N -1.106 118.674 119.800 -0.034 0.000 2.063 143 Q HA 0.059 4.398 4.340 -0.002 0.000 0.234 143 Q C -1.347 174.604 176.000 -0.082 0.000 0.748 143 Q CA -0.442 55.319 55.803 -0.070 0.000 0.915 143 Q CB 0.795 29.490 28.738 -0.072 0.000 1.188 143 Q HN 0.145 nan 8.270 nan 0.000 0.456 144 P HA -0.283 nan 4.420 nan 0.000 0.226 144 P C 1.370 178.648 177.300 -0.037 0.000 1.154 144 P CA 1.674 64.736 63.100 -0.064 0.000 0.918 144 P CB 0.035 31.764 31.700 0.048 0.000 0.790 145 V N -0.993 118.814 119.914 -0.178 0.000 2.720 145 V HA -0.246 3.873 4.120 -0.002 0.000 0.256 145 V C 2.355 178.423 176.094 -0.043 0.000 1.082 145 V CA 1.954 64.132 62.300 -0.204 0.000 1.101 145 V CB -1.692 29.916 31.823 -0.359 0.000 0.693 145 V HN 0.153 nan 8.190 nan 0.000 0.479 146 A N -0.184 122.643 122.820 0.012 0.000 1.873 146 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 146 A C 1.861 179.546 177.584 0.169 0.000 1.186 146 A CA 1.554 53.597 52.037 0.009 0.000 0.616 146 A CB -0.625 18.253 19.000 -0.202 0.000 0.823 146 A HN 0.477 nan 8.150 nan 0.000 0.442 147 F N -0.164 119.766 119.950 -0.034 0.000 2.699 147 F HA 0.121 4.647 4.527 -0.002 0.000 0.298 147 F C 1.616 177.421 175.800 0.008 0.000 1.154 147 F CA 0.448 58.477 58.000 0.049 0.000 1.457 147 F CB -0.198 38.771 39.000 -0.052 0.000 1.106 147 F HN 0.109 nan 8.300 nan 0.000 0.585 148 L N -1.560 119.760 121.223 0.162 0.000 2.642 148 L HA 0.198 4.537 4.340 -0.002 0.000 0.233 148 L C 0.656 177.548 176.870 0.035 0.000 1.077 148 L CA 0.032 54.919 54.840 0.079 0.000 0.879 148 L CB 0.146 42.244 42.059 0.065 0.000 1.151 148 L HN -0.126 nan 8.230 nan 0.000 0.495 149 L N 1.323 122.565 121.223 0.031 0.000 2.367 149 L HA 0.066 4.405 4.340 -0.002 0.000 0.275 149 L C 1.213 178.093 176.870 0.017 0.000 1.129 149 L CA 0.183 55.030 54.840 0.012 0.000 0.839 149 L CB 1.384 43.446 42.059 0.004 0.000 1.133 149 L HN 0.141 nan 8.230 nan 0.000 0.453 150 K N 1.993 122.393 120.400 0.000 0.000 2.031 150 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 150 K C 1.265 177.860 176.600 -0.008 0.000 1.049 150 K CA 1.187 57.468 56.287 -0.010 0.000 0.939 150 K CB 0.126 32.618 32.500 -0.014 0.000 0.717 150 K HN 0.533 nan 8.250 nan 0.000 0.438 151 E N 0.556 120.754 120.200 -0.003 0.000 2.510 151 E HA -0.126 4.223 4.350 -0.002 0.000 0.202 151 E C 0.610 177.221 176.600 0.017 0.000 1.072 151 E CA 0.580 56.979 56.400 -0.001 0.000 0.883 151 E CB 0.083 29.779 29.700 -0.007 0.000 0.818 151 E HN 0.043 nan 8.360 nan 0.000 0.548 152 L N -0.267 120.979 121.223 0.038 0.000 3.184 152 L HA 0.183 4.522 4.340 -0.002 0.000 0.283 152 L C 0.048 176.983 176.870 0.108 0.000 1.218 152 L CA -0.073 54.829 54.840 0.103 0.000 1.028 152 L CB 0.409 42.546 42.059 0.131 0.000 1.400 152 L HN -0.200 nan 8.230 nan 0.000 0.591 153 K N -0.210 120.180 120.400 -0.016 0.000 2.379 153 K HA 0.381 4.700 4.320 -0.002 0.000 0.284 153 K C 1.317 177.782 176.600 -0.224 0.000 1.044 153 K CA 0.979 57.178 56.287 -0.147 0.000 0.974 153 K CB 0.262 32.694 32.500 -0.115 0.000 0.962 153 K HN 0.244 nan 8.250 nan 0.000 0.474 154 G N 3.881 112.412 108.800 -0.448 0.000 2.257 154 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.267 154 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.267 154 G C 0.728 175.456 174.900 -0.287 0.000 0.984 154 G CA 0.395 45.265 45.100 -0.383 0.000 0.626 154 G HN 0.684 nan 8.290 nan 0.000 0.540 155 K N -0.070 120.232 120.400 -0.164 0.000 2.585 155 K HA 0.153 4.472 4.320 -0.002 0.000 0.194 155 K C 0.589 177.304 176.600 0.193 0.000 1.037 155 K CA 1.200 57.523 56.287 0.060 0.000 0.964 155 K CB -0.564 32.038 32.500 0.171 0.000 0.787 155 K HN 0.839 nan 8.250 nan 0.000 0.488 156 F N -1.074 118.834 119.950 -0.070 0.000 2.654 156 F HA 0.443 4.969 4.527 -0.001 0.000 0.308 156 F C -2.920 172.867 175.800 -0.022 0.000 1.108 156 F CA -3.459 54.514 58.000 -0.047 0.000 0.957 156 F CB 0.378 39.337 39.000 -0.069 0.000 1.309 156 F HN -0.268 nan 8.300 nan 0.000 0.446 157 P HA 0.003 nan 4.420 nan 0.000 0.261 157 P C -0.531 176.834 177.300 0.109 0.000 1.183 157 P CA 0.212 63.425 63.100 0.188 0.000 0.761 157 P CB 0.630 32.586 31.700 0.427 0.000 0.785 158 D N 1.722 122.057 120.400 -0.109 0.000 2.601 158 D HA -0.004 4.635 4.640 -0.002 0.000 0.229 158 D C 0.272 176.390 176.300 -0.303 0.000 1.140 158 D CA 0.533 54.405 54.000 -0.213 0.000 0.862 158 D CB 0.651 41.349 40.800 -0.171 0.000 1.192 158 D HN 0.080 nan 8.370 nan 0.000 0.480 159 V N 4.141 123.927 119.914 -0.214 0.000 2.435 159 V HA 0.214 4.333 4.120 -0.002 0.000 0.290 159 V C -2.087 174.008 176.094 0.002 0.000 1.030 159 V CA -1.833 60.297 62.300 -0.284 0.000 0.881 159 V CB 1.628 33.559 31.823 0.179 0.000 0.983 159 V HN 0.363 nan 8.190 nan 0.000 0.445 160 P HA 0.175 nan 4.420 nan 0.000 0.257 160 P C 0.950 178.326 177.300 0.126 0.000 1.189 160 P CA 1.594 64.692 63.100 -0.003 0.000 0.780 160 P CB 0.243 31.932 31.700 -0.017 0.000 0.772 161 G N 2.173 111.014 108.800 0.067 0.000 2.213 161 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.226 161 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.226 161 G C 0.564 175.417 174.900 -0.079 0.000 0.992 161 G CA -0.310 44.764 45.100 -0.044 0.000 0.632 161 G HN 0.435 nan 8.290 nan 0.000 0.511 162 F N 2.150 122.197 119.950 0.161 0.000 2.721 162 F HA 0.195 4.721 4.527 -0.001 0.000 0.301 162 F C 2.507 178.086 175.800 -0.368 0.000 1.096 162 F CA 1.054 58.993 58.000 -0.102 0.000 1.308 162 F CB 0.239 39.348 39.000 0.181 0.000 1.086 162 F HN 0.245 nan 8.300 nan 0.000 0.587 163 S N 1.309 117.033 115.700 0.041 0.000 2.421 163 S HA -0.305 4.165 4.470 -0.002 0.000 0.239 163 S C 1.837 176.427 174.600 -0.017 0.000 1.054 163 S CA 1.757 59.958 58.200 0.001 0.000 1.035 163 S CB -1.420 61.815 63.200 0.058 0.000 0.840 163 S HN 0.734 nan 8.310 nan 0.000 0.475 164 W N 2.048 123.391 121.300 0.071 0.000 2.611 164 W HA 0.304 4.963 4.660 -0.002 0.000 0.251 164 W C -0.200 176.370 176.519 0.085 0.000 1.265 164 W CA -0.176 57.203 57.345 0.057 0.000 1.295 164 W CB -1.039 28.441 29.460 0.033 0.000 1.129 164 W HN 0.041 nan 8.180 nan 0.000 0.630 165 V N 2.855 122.345 119.914 -0.707 0.000 2.649 165 V HA 0.222 4.341 4.120 -0.002 0.000 0.292 165 V C 0.268 176.247 176.094 -0.191 0.000 1.055 165 V CA 0.190 62.139 62.300 -0.584 0.000 1.023 165 V CB 1.221 32.612 31.823 -0.720 0.000 0.992 165 V HN -0.074 nan 8.190 nan 0.000 0.480 166 T N 6.207 120.719 114.554 -0.071 0.000 2.809 166 T HA 0.342 4.691 4.350 -0.002 0.000 0.296 166 T C -2.573 172.116 174.700 -0.018 0.000 1.015 166 T CA -1.178 60.904 62.100 -0.030 0.000 0.954 166 T CB 1.340 70.219 68.868 0.018 0.000 0.950 166 T HN 0.453 nan 8.240 nan 0.000 0.450 167 P HA 0.001 nan 4.420 nan 0.000 0.251 167 P C 0.821 178.120 177.300 -0.001 0.000 1.154 167 P CA -0.037 63.056 63.100 -0.012 0.000 0.805 167 P CB -0.254 31.429 31.700 -0.028 0.000 0.759 168 C N 3.705 123.013 119.300 0.012 0.000 2.673 168 C HA 0.317 4.776 4.460 -0.002 0.000 0.264 168 C C 0.956 175.948 174.990 0.003 0.000 1.304 168 C CA -0.405 58.620 59.018 0.012 0.000 1.727 168 C CB -0.983 26.771 27.740 0.023 0.000 1.932 168 C HN 0.464 nan 8.230 nan 0.000 0.563 169 I N 0.130 120.701 120.570 0.000 0.000 2.894 169 I HA 0.659 4.828 4.170 -0.002 0.000 0.302 169 I C -0.525 175.588 176.117 -0.007 0.000 1.188 169 I CA -0.713 60.584 61.300 -0.004 0.000 1.014 169 I CB 1.432 39.429 38.000 -0.004 0.000 1.242 169 I HN 0.172 nan 8.210 nan 0.000 0.430 170 S N 2.381 118.077 115.700 -0.006 0.000 2.651 170 S HA 0.712 5.181 4.470 -0.002 0.000 0.291 170 S C 0.994 175.592 174.600 -0.003 0.000 1.141 170 S CA -0.157 58.038 58.200 -0.007 0.000 1.027 170 S CB 1.702 64.897 63.200 -0.008 0.000 1.043 170 S HN 1.195 nan 8.310 nan 0.000 0.530 171 A N 0.303 123.120 122.820 -0.006 0.000 2.292 171 A HA 0.014 4.333 4.320 -0.002 0.000 0.209 171 A C 1.506 179.114 177.584 0.040 0.000 1.209 171 A CA 1.158 53.194 52.037 -0.002 0.000 0.746 171 A CB -0.716 18.276 19.000 -0.013 0.000 0.764 171 A HN 0.684 nan 8.150 nan 0.000 0.492 172 K N -0.453 119.976 120.400 0.049 0.000 2.374 172 K HA 0.130 4.449 4.320 -0.002 0.000 0.202 172 K C -0.022 176.629 176.600 0.084 0.000 1.040 172 K CA 0.359 56.702 56.287 0.093 0.000 1.085 172 K CB 0.554 33.063 32.500 0.015 0.000 0.873 172 K HN 0.351 nan 8.250 nan 0.000 0.539 173 D N -0.262 120.181 120.400 0.073 0.000 2.469 173 D HA 0.121 4.760 4.640 -0.002 0.000 0.215 173 D C -0.124 176.236 176.300 0.100 0.000 1.154 173 D CA 0.001 54.043 54.000 0.069 0.000 0.832 173 D CB 1.172 41.987 40.800 0.025 0.000 1.008 173 D HN 0.181 nan 8.370 nan 0.000 0.506 174 I N 0.882 121.505 120.570 0.090 0.000 2.603 174 I HA 0.390 4.559 4.170 -0.002 0.000 0.300 174 I C -1.501 174.620 176.117 0.007 0.000 1.017 174 I CA -0.762 60.544 61.300 0.010 0.000 1.098 174 I CB 2.152 40.068 38.000 -0.139 0.000 1.279 174 I HN -0.398 nan 8.210 nan 0.000 0.437 175 V N 6.685 126.584 119.914 -0.024 0.000 2.668 175 V HA 0.361 4.480 4.120 -0.002 0.000 0.304 175 V C -1.259 174.867 176.094 0.053 0.000 1.071 175 V CA -0.568 61.742 62.300 0.017 0.000 0.894 175 V CB 1.691 33.569 31.823 0.091 0.000 1.008 175 V HN 0.538 nan 8.190 nan 0.000 0.425 176 Y N 4.457 124.875 120.300 0.196 0.000 2.334 176 Y HA 0.714 5.263 4.550 -0.001 0.000 0.328 176 Y C 0.248 176.287 175.900 0.233 0.000 1.130 176 Y CA -0.769 57.467 58.100 0.226 0.000 1.163 176 Y CB 1.543 40.116 38.460 0.189 0.000 1.207 176 Y HN 0.436 nan 8.280 nan 0.000 0.471 177 I N 1.799 122.569 120.570 0.333 0.000 2.534 177 I HA 0.439 4.608 4.170 -0.002 0.000 0.286 177 I C 0.349 176.510 176.117 0.072 0.000 1.094 177 I CA -0.390 61.008 61.300 0.163 0.000 1.055 177 I CB 1.953 39.946 38.000 -0.012 0.000 1.225 177 I HN 0.801 nan 8.210 nan 0.000 0.435 178 G N 5.103 113.936 108.800 0.056 0.000 2.192 178 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.193 178 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.193 178 G C 0.082 174.957 174.900 -0.043 0.000 0.999 178 G CA -0.754 44.340 45.100 -0.010 0.000 0.659 178 G HN 0.446 nan 8.290 nan 0.000 0.503 179 L N 0.749 121.938 121.223 -0.056 0.000 2.540 179 L HA 0.343 4.683 4.340 -0.002 0.000 0.276 179 L C 1.710 178.488 176.870 -0.155 0.000 1.212 179 L CA 1.281 56.031 54.840 -0.151 0.000 0.893 179 L CB 0.410 42.309 42.059 -0.266 0.000 1.138 179 L HN 0.574 nan 8.230 nan 0.000 0.491 180 R N 0.501 120.901 120.500 -0.167 0.000 2.425 180 R HA 0.151 4.490 4.340 -0.002 0.000 0.299 180 R C -0.645 175.581 176.300 -0.122 0.000 0.830 180 R CA -0.349 55.671 56.100 -0.134 0.000 1.052 180 R CB 0.278 30.515 30.300 -0.106 0.000 1.747 180 R HN 0.530 nan 8.270 nan 0.000 0.472 181 D N 1.242 121.560 120.400 -0.137 0.000 2.714 181 D HA 0.201 4.840 4.640 -0.002 0.000 0.264 181 D C -1.475 174.818 176.300 -0.011 0.000 1.231 181 D CA -0.267 53.694 54.000 -0.064 0.000 0.802 181 D CB 1.593 42.363 40.800 -0.049 0.000 1.319 181 D HN 0.023 nan 8.370 nan 0.000 0.528 182 V N 2.306 122.199 119.914 -0.035 0.000 2.439 182 V HA 0.319 4.438 4.120 -0.002 0.000 0.282 182 V C 0.223 176.323 176.094 0.010 0.000 1.039 182 V CA -0.672 61.617 62.300 -0.019 0.000 0.913 182 V CB 1.617 33.414 31.823 -0.042 0.000 0.983 182 V HN 0.368 nan 8.190 nan 0.000 0.460 183 D N 6.562 126.975 120.400 0.021 0.000 2.345 183 D HA 0.186 4.825 4.640 -0.002 0.000 0.247 183 D C -1.470 174.856 176.300 0.042 0.000 1.108 183 D CA -1.307 52.706 54.000 0.022 0.000 0.894 183 D CB 1.700 42.510 40.800 0.016 0.000 1.203 183 D HN 0.253 nan 8.370 nan 0.000 0.430 184 P HA -0.217 nan 4.420 nan 0.000 0.216 184 P C 1.421 178.779 177.300 0.096 0.000 1.167 184 P CA 1.828 64.955 63.100 0.045 0.000 0.933 184 P CB 0.118 31.819 31.700 0.001 0.000 0.793 185 G N -0.317 108.510 108.800 0.046 0.000 2.553 185 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 185 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 185 G C 1.486 176.457 174.900 0.118 0.000 1.195 185 G CA 1.270 46.404 45.100 0.056 0.000 0.779 185 G HN 0.305 nan 8.290 nan 0.000 0.577 186 E N -0.694 119.545 120.200 0.066 0.000 2.097 186 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 186 E C 2.231 178.865 176.600 0.056 0.000 1.000 186 E CA 1.017 57.439 56.400 0.037 0.000 0.804 186 E CB -0.296 29.397 29.700 -0.013 0.000 0.740 186 E HN 0.577 nan 8.360 nan 0.000 0.454 187 H N -0.269 118.817 119.070 0.026 0.000 2.352 187 H HA -0.194 4.361 4.556 -0.001 0.000 0.299 187 H C 1.994 177.373 175.328 0.084 0.000 1.097 187 H CA 1.814 57.882 56.048 0.033 0.000 1.311 187 H CB -0.206 29.567 29.762 0.019 0.000 1.377 187 H HN 0.245 nan 8.280 nan 0.000 0.504 188 Y N 1.379 121.735 120.300 0.094 0.000 2.049 188 Y HA -0.245 4.304 4.550 -0.002 0.000 0.277 188 Y C 2.813 178.699 175.900 -0.023 0.000 1.143 188 Y CA 2.273 60.407 58.100 0.057 0.000 1.115 188 Y CB -0.776 37.715 38.460 0.051 0.000 0.975 188 Y HN 0.110 nan 8.280 nan 0.000 0.487 189 I N 0.819 121.445 120.570 0.094 0.000 2.185 189 I HA -0.360 3.809 4.170 -0.002 0.000 0.246 189 I C 2.461 178.522 176.117 -0.093 0.000 1.088 189 I CA 2.223 63.514 61.300 -0.014 0.000 1.347 189 I CB -0.837 37.199 38.000 0.060 0.000 1.041 189 I HN 0.451 nan 8.210 nan 0.000 0.415 190 I N -1.482 119.037 120.570 -0.086 0.000 2.394 190 I HA -0.160 4.009 4.170 -0.002 0.000 0.251 190 I C 2.389 178.420 176.117 -0.143 0.000 1.136 190 I CA 1.317 62.574 61.300 -0.070 0.000 1.425 190 I CB -0.482 37.511 38.000 -0.012 0.000 1.079 190 I HN 0.068 nan 8.210 nan 0.000 0.425 191 K N 1.359 121.619 120.400 -0.233 0.000 2.044 191 K HA 0.021 4.340 4.320 -0.002 0.000 0.204 191 K C 2.207 178.674 176.600 -0.222 0.000 1.049 191 K CA 1.657 57.802 56.287 -0.237 0.000 0.945 191 K CB -0.796 31.553 32.500 -0.251 0.000 0.724 191 K HN 0.315 nan 8.250 nan 0.000 0.440 192 T N 2.257 116.631 114.554 -0.300 0.000 2.580 192 T HA -0.138 4.212 4.350 -0.002 0.000 0.265 192 T C 1.404 175.995 174.700 -0.182 0.000 1.063 192 T CA 1.258 63.176 62.100 -0.303 0.000 1.170 192 T CB -0.227 68.355 68.868 -0.477 0.000 0.863 192 T HN -0.022 nan 8.240 nan 0.000 0.418 193 L N 1.437 122.572 121.223 -0.147 0.000 2.737 193 L HA 0.266 4.605 4.340 -0.002 0.000 0.246 193 L C 1.596 178.413 176.870 -0.088 0.000 1.153 193 L CA 0.149 54.934 54.840 -0.091 0.000 0.920 193 L CB -1.585 40.439 42.059 -0.059 0.000 1.090 193 L HN 0.406 nan 8.230 nan 0.000 0.430 194 G N 0.799 109.527 108.800 -0.120 0.000 2.266 194 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.269 194 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.269 194 G C 0.359 175.183 174.900 -0.127 0.000 0.863 194 G CA 0.170 45.191 45.100 -0.132 0.000 1.268 194 G HN 0.385 nan 8.290 nan 0.000 0.426 195 I N -0.339 120.138 120.570 -0.156 0.000 2.499 195 I HA 0.335 4.504 4.170 -0.002 0.000 0.296 195 I C 0.572 176.505 176.117 -0.306 0.000 0.992 195 I CA -0.937 60.287 61.300 -0.126 0.000 1.297 195 I CB 1.480 39.478 38.000 -0.004 0.000 1.410 195 I HN 0.078 nan 8.210 nan 0.000 0.507 196 K N 5.926 126.156 120.400 -0.283 0.000 2.262 196 K HA 0.325 4.644 4.320 -0.002 0.000 0.282 196 K C -1.201 175.247 176.600 -0.253 0.000 1.066 196 K CA -0.152 55.834 56.287 -0.502 0.000 0.901 196 K CB 0.262 32.218 32.500 -0.907 0.000 1.089 196 K HN 0.383 nan 8.250 nan 0.000 0.476 197 Y N 1.492 121.667 120.300 -0.208 0.000 2.698 197 Y HA 0.731 5.280 4.550 -0.001 0.000 0.332 197 Y C -1.237 174.480 175.900 -0.306 0.000 1.119 197 Y CA -2.213 55.863 58.100 -0.039 0.000 1.109 197 Y CB 0.887 39.370 38.460 0.038 0.000 1.308 197 Y HN 0.269 nan 8.280 nan 0.000 0.499 198 F N 1.317 121.444 119.950 0.294 0.000 3.090 198 F HA 0.459 4.985 4.527 -0.002 0.000 0.381 198 F C 0.018 175.825 175.800 0.012 0.000 1.231 198 F CA -0.735 57.342 58.000 0.129 0.000 1.177 198 F CB 1.417 40.447 39.000 0.050 0.000 1.598 198 F HN 0.709 nan 8.300 nan 0.000 0.589 199 S N 2.311 118.010 115.700 -0.003 0.000 2.614 199 S HA 0.219 4.688 4.470 -0.002 0.000 0.265 199 S C 1.552 176.146 174.600 -0.010 0.000 1.303 199 S CA -0.776 57.358 58.200 -0.109 0.000 1.000 199 S CB 0.865 63.915 63.200 -0.250 0.000 0.935 199 S HN 0.488 nan 8.310 nan 0.000 0.551 200 M N 1.628 121.209 119.600 -0.032 0.000 2.143 200 M HA -0.128 4.351 4.480 -0.002 0.000 0.258 200 M C 2.581 178.884 176.300 0.004 0.000 1.071 200 M CA 2.420 57.715 55.300 -0.008 0.000 1.088 200 M CB -2.572 30.014 32.600 -0.023 0.000 1.360 200 M HN 1.066 nan 8.290 nan 0.000 0.404 201 T N -1.255 113.290 114.554 -0.015 0.000 2.746 201 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 201 T C 1.668 176.382 174.700 0.024 0.000 1.039 201 T CA 1.893 63.991 62.100 -0.004 0.000 1.142 201 T CB -0.038 68.818 68.868 -0.019 0.000 0.866 201 T HN 0.302 nan 8.240 nan 0.000 0.444 202 E N 0.643 120.870 120.200 0.045 0.000 2.047 202 E HA 0.002 4.351 4.350 -0.002 0.000 0.191 202 E C 2.456 179.141 176.600 0.143 0.000 0.987 202 E CA 1.172 57.632 56.400 0.101 0.000 0.799 202 E CB -0.624 29.158 29.700 0.136 0.000 0.752 202 E HN 0.444 nan 8.360 nan 0.000 0.449 203 V N 1.559 121.555 119.914 0.137 0.000 2.255 203 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 203 V C 1.744 177.865 176.094 0.046 0.000 1.051 203 V CA 2.036 64.388 62.300 0.086 0.000 1.018 203 V CB -0.611 31.240 31.823 0.047 0.000 0.641 203 V HN 0.229 nan 8.190 nan 0.000 0.445 204 D N 0.028 120.449 120.400 0.035 0.000 2.126 204 D HA -0.242 4.397 4.640 -0.002 0.000 0.190 204 D C 2.163 178.475 176.300 0.021 0.000 1.001 204 D CA 2.141 56.154 54.000 0.021 0.000 0.841 204 D CB -0.217 40.592 40.800 0.015 0.000 0.949 204 D HN 0.530 nan 8.370 nan 0.000 0.446 205 K N 0.425 120.844 120.400 0.032 0.000 1.973 205 K HA -0.103 4.216 4.320 -0.002 0.000 0.210 205 K C 2.423 179.044 176.600 0.035 0.000 1.045 205 K CA 0.961 57.267 56.287 0.031 0.000 0.937 205 K CB -0.243 32.278 32.500 0.034 0.000 0.721 205 K HN 0.112 nan 8.250 nan 0.000 0.438 206 L N -0.098 121.160 121.223 0.059 0.000 2.072 206 L HA 0.109 4.448 4.340 -0.002 0.000 0.205 206 L C 0.949 177.830 176.870 0.018 0.000 1.079 206 L CA 0.633 55.508 54.840 0.059 0.000 0.752 206 L CB -0.817 41.314 42.059 0.120 0.000 0.906 206 L HN 0.607 nan 8.230 nan 0.000 0.436 207 G N 0.100 108.901 108.800 0.002 0.000 3.225 207 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.686 207 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.686 207 G C 0.053 174.896 174.900 -0.094 0.000 1.105 207 G CA -0.332 44.737 45.100 -0.052 0.000 0.831 207 G HN 0.006 nan 8.290 nan 0.000 0.578 208 I N 2.516 123.010 120.570 -0.128 0.000 2.285 208 I HA -0.156 4.013 4.170 -0.002 0.000 0.253 208 I C 2.542 178.553 176.117 -0.178 0.000 1.104 208 I CA 3.347 64.561 61.300 -0.144 0.000 1.372 208 I CB -0.553 37.366 38.000 -0.136 0.000 1.057 208 I HN 0.967 nan 8.210 nan 0.000 0.431 209 G N -0.274 108.343 108.800 -0.305 0.000 2.480 209 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.216 209 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.216 209 G C 1.732 176.623 174.900 -0.014 0.000 1.200 209 G CA 1.138 46.103 45.100 -0.225 0.000 0.782 209 G HN 0.370 nan 8.290 nan 0.000 0.554 210 K N 0.287 120.666 120.400 -0.035 0.000 2.057 210 K HA 0.003 4.322 4.320 -0.002 0.000 0.206 210 K C 2.565 179.128 176.600 -0.063 0.000 1.050 210 K CA 1.230 57.518 56.287 0.001 0.000 0.935 210 K CB -0.737 31.782 32.500 0.031 0.000 0.715 210 K HN 0.168 nan 8.250 nan 0.000 0.439 211 V N 1.045 120.861 119.914 -0.163 0.000 2.231 211 V HA -0.386 3.733 4.120 -0.002 0.000 0.250 211 V C 2.436 178.157 176.094 -0.620 0.000 1.058 211 V CA 2.224 64.193 62.300 -0.552 0.000 1.022 211 V CB -0.566 30.922 31.823 -0.558 0.000 0.640 211 V HN 0.353 nan 8.190 nan 0.000 0.445 212 M N -0.577 118.786 119.600 -0.394 0.000 2.065 212 M HA -0.197 4.282 4.480 -0.002 0.000 0.259 212 M C 2.187 178.230 176.300 -0.428 0.000 1.071 212 M CA 1.867 56.839 55.300 -0.548 0.000 1.109 212 M CB -1.527 30.885 32.600 -0.314 0.000 1.313 212 M HN 0.490 nan 8.290 nan 0.000 0.408 213 E N 0.258 120.421 120.200 -0.062 0.000 2.113 213 E HA -0.270 4.079 4.350 -0.002 0.000 0.210 213 E C 1.875 178.538 176.600 0.104 0.000 1.040 213 E CA 2.256 58.725 56.400 0.114 0.000 0.847 213 E CB 0.048 29.808 29.700 0.100 0.000 0.755 213 E HN 0.585 nan 8.360 nan 0.000 0.459 214 E N -1.012 119.209 120.200 0.036 0.000 2.008 214 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 214 E C 2.259 178.944 176.600 0.141 0.000 0.986 214 E CA 1.633 58.114 56.400 0.133 0.000 0.807 214 E CB -0.219 29.625 29.700 0.241 0.000 0.766 214 E HN 0.453 nan 8.360 nan 0.000 0.450 215 T N 0.155 114.680 114.554 -0.048 0.000 2.751 215 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 215 T C 1.607 176.374 174.700 0.113 0.000 1.045 215 T CA 1.291 63.379 62.100 -0.019 0.000 1.142 215 T CB -0.480 68.191 68.868 -0.328 0.000 0.851 215 T HN -0.047 nan 8.240 nan 0.000 0.474 216 F N 2.693 122.700 119.950 0.095 0.000 2.009 216 F HA 0.007 4.533 4.527 -0.001 0.000 0.293 216 F C 3.155 179.016 175.800 0.103 0.000 1.156 216 F CA 0.677 58.726 58.000 0.082 0.000 1.168 216 F CB -1.516 37.510 39.000 0.042 0.000 0.981 216 F HN 0.336 nan 8.300 nan 0.000 0.475 217 S N -0.160 115.728 115.700 0.314 0.000 2.389 217 S HA -0.402 4.067 4.470 -0.002 0.000 0.231 217 S C 2.055 176.761 174.600 0.176 0.000 1.052 217 S CA 1.816 60.133 58.200 0.195 0.000 1.053 217 S CB -1.881 61.416 63.200 0.162 0.000 0.886 217 S HN 0.510 nan 8.310 nan 0.000 0.456 218 Y N 1.724 122.095 120.300 0.119 0.000 2.256 218 Y HA 0.062 4.612 4.550 -0.001 0.000 0.288 218 Y C 1.872 177.823 175.900 0.084 0.000 1.155 218 Y CA 1.700 59.856 58.100 0.093 0.000 1.203 218 Y CB -0.131 38.393 38.460 0.108 0.000 0.980 218 Y HN 0.301 nan 8.280 nan 0.000 0.530 219 L N -0.626 120.682 121.223 0.141 0.000 2.609 219 L HA 0.150 4.489 4.340 -0.002 0.000 0.230 219 L C 0.406 177.301 176.870 0.041 0.000 1.087 219 L CA 0.114 54.989 54.840 0.058 0.000 0.874 219 L CB 0.365 42.563 42.059 0.231 0.000 1.114 219 L HN 0.139 nan 8.230 nan 0.000 0.488 220 L N -1.323 119.948 121.223 0.079 0.000 3.347 220 L HA 0.368 4.707 4.340 -0.002 0.000 0.306 220 L C 1.540 178.428 176.870 0.029 0.000 1.301 220 L CA -0.139 54.728 54.840 0.045 0.000 0.985 220 L CB 0.414 42.503 42.059 0.050 0.000 1.400 220 L HN 0.005 nan 8.230 nan 0.000 0.601 221 G N 0.765 109.573 108.800 0.013 0.000 2.424 221 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.214 221 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.214 221 G C 1.549 176.447 174.900 -0.004 0.000 1.202 221 G CA 0.372 45.479 45.100 0.013 0.000 0.793 221 G HN 0.251 nan 8.290 nan 0.000 0.534 222 R N 0.013 120.500 120.500 -0.022 0.000 2.060 222 R HA 0.194 4.533 4.340 -0.002 0.000 0.206 222 R C 0.144 176.435 176.300 -0.015 0.000 1.226 222 R CA 0.441 56.529 56.100 -0.021 0.000 1.002 222 R CB -0.272 30.009 30.300 -0.032 0.000 0.791 222 R HN -0.009 nan 8.270 nan 0.000 0.489 223 K N 2.473 122.863 120.400 -0.017 0.000 2.248 223 K HA 0.178 4.497 4.320 -0.002 0.000 0.281 223 K C -0.661 175.935 176.600 -0.006 0.000 1.054 223 K CA -0.489 55.792 56.287 -0.010 0.000 0.903 223 K CB 1.372 33.868 32.500 -0.008 0.000 1.077 223 K HN -0.050 nan 8.250 nan 0.000 0.474 224 K N 4.009 124.405 120.400 -0.006 0.000 2.363 224 K HA 0.038 4.357 4.320 -0.002 0.000 0.289 224 K C 0.731 177.333 176.600 0.004 0.000 1.063 224 K CA 0.033 56.315 56.287 -0.008 0.000 0.967 224 K CB 0.311 32.799 32.500 -0.021 0.000 0.987 224 K HN 0.510 nan 8.250 nan 0.000 0.473 225 R N 3.076 123.583 120.500 0.012 0.000 2.730 225 R HA 0.607 4.947 4.340 -0.002 0.000 0.228 225 R C -2.410 173.900 176.300 0.017 0.000 1.312 225 R CA -2.033 54.080 56.100 0.022 0.000 1.093 225 R CB -0.607 29.708 30.300 0.025 0.000 1.583 225 R HN 0.177 nan 8.270 nan 0.000 0.535 226 P HA 0.423 nan 4.420 nan 0.000 0.284 226 P C -0.687 176.638 177.300 0.042 0.000 1.258 226 P CA -0.529 62.564 63.100 -0.012 0.000 0.824 226 P CB 0.846 32.468 31.700 -0.131 0.000 1.038 227 I N 1.515 122.141 120.570 0.093 0.000 2.441 227 I HA 0.338 4.507 4.170 -0.002 0.000 0.295 227 I C -0.107 176.155 176.117 0.242 0.000 0.994 227 I CA -0.656 60.732 61.300 0.147 0.000 1.144 227 I CB 1.403 39.485 38.000 0.138 0.000 1.314 227 I HN 0.413 nan 8.210 nan 0.000 0.445 228 H N 6.146 125.306 119.070 0.149 0.000 2.638 228 H HA 0.460 5.015 4.556 -0.001 0.000 0.317 228 H C -1.396 174.028 175.328 0.160 0.000 1.006 228 H CA -0.658 55.517 56.048 0.212 0.000 1.222 228 H CB 1.305 31.189 29.762 0.204 0.000 1.419 228 H HN 0.404 nan 8.280 nan 0.000 0.489 229 L N 4.706 125.800 121.223 -0.216 0.000 2.259 229 L HA 0.384 4.723 4.340 -0.002 0.000 0.288 229 L C -0.499 176.216 176.870 -0.258 0.000 1.051 229 L CA 0.083 54.838 54.840 -0.141 0.000 0.824 229 L CB 0.949 42.971 42.059 -0.063 0.000 1.206 229 L HN 0.576 nan 8.230 nan 0.000 0.429 230 S N 5.417 121.010 115.700 -0.178 0.000 2.434 230 S HA 0.423 4.892 4.470 -0.002 0.000 0.318 230 S C -0.811 173.573 174.600 -0.359 0.000 1.062 230 S CA -0.397 57.632 58.200 -0.284 0.000 1.116 230 S CB -0.252 62.716 63.200 -0.387 0.000 0.977 230 S HN 0.423 nan 8.310 nan 0.000 0.480 231 F N 4.527 124.240 119.950 -0.395 0.000 2.385 231 F HA 0.378 4.904 4.527 -0.002 0.000 0.360 231 F C 0.048 175.601 175.800 -0.411 0.000 1.122 231 F CA -1.306 56.491 58.000 -0.337 0.000 1.090 231 F CB 0.950 39.806 39.000 -0.241 0.000 1.150 231 F HN 0.411 nan 8.300 nan 0.000 0.472 232 D N 5.117 125.396 120.400 -0.201 0.000 2.359 232 D HA 0.112 4.751 4.640 -0.002 0.000 0.230 232 D C 0.993 177.371 176.300 0.131 0.000 1.118 232 D CA -0.007 53.893 54.000 -0.166 0.000 0.844 232 D CB 1.651 42.369 40.800 -0.136 0.000 1.059 232 D HN 0.411 nan 8.370 nan 0.000 0.493 233 V N 3.701 123.703 119.914 0.146 0.000 2.794 233 V HA -0.280 3.839 4.120 -0.002 0.000 0.260 233 V C 1.738 177.928 176.094 0.160 0.000 1.103 233 V CA 2.250 64.655 62.300 0.175 0.000 1.125 233 V CB -0.612 31.252 31.823 0.068 0.000 0.702 233 V HN 0.672 nan 8.190 nan 0.000 0.494 234 D N -0.090 120.390 120.400 0.134 0.000 2.312 234 D HA -0.027 4.612 4.640 -0.002 0.000 0.211 234 D C 2.044 178.402 176.300 0.097 0.000 0.964 234 D CA 1.072 55.154 54.000 0.136 0.000 0.877 234 D CB -0.528 40.396 40.800 0.206 0.000 0.924 234 D HN 0.314 nan 8.370 nan 0.000 0.515 235 G N 0.240 109.090 108.800 0.082 0.000 2.448 235 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.219 235 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.219 235 G C 0.845 175.782 174.900 0.061 0.000 1.127 235 G CA 0.290 45.397 45.100 0.010 0.000 0.766 235 G HN 0.269 nan 8.290 nan 0.000 0.552 236 L N 0.010 121.333 121.223 0.168 0.000 2.468 236 L HA 0.246 4.585 4.340 -0.002 0.000 0.254 236 L C 0.467 177.463 176.870 0.209 0.000 1.171 236 L CA -0.844 54.120 54.840 0.207 0.000 0.809 236 L CB 0.545 42.764 42.059 0.267 0.000 1.155 236 L HN 0.090 nan 8.230 nan 0.000 0.473 237 D N 0.704 121.282 120.400 0.296 0.000 2.382 237 D HA 0.042 4.681 4.640 -0.002 0.000 0.240 237 D C -1.843 174.536 176.300 0.131 0.000 1.146 237 D CA -1.341 52.774 54.000 0.190 0.000 0.897 237 D CB 1.900 42.807 40.800 0.178 0.000 1.197 237 D HN 0.185 nan 8.370 nan 0.000 0.432 238 P HA -0.130 nan 4.420 nan 0.000 0.220 238 P C 1.503 178.774 177.300 -0.048 0.000 1.144 238 P CA 0.456 63.565 63.100 0.016 0.000 0.800 238 P CB 0.338 32.040 31.700 0.003 0.000 0.772 239 V N -1.477 118.329 119.914 -0.180 0.000 2.295 239 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 239 V C 1.924 177.844 176.094 -0.290 0.000 1.049 239 V CA 1.914 64.008 62.300 -0.342 0.000 1.024 239 V CB -1.105 30.313 31.823 -0.676 0.000 0.648 239 V HN 0.026 nan 8.190 nan 0.000 0.447 240 F N 0.693 120.669 119.950 0.043 0.000 2.293 240 F HA 0.028 4.554 4.527 -0.002 0.000 0.297 240 F C 1.492 177.331 175.800 0.065 0.000 1.089 240 F CA 1.187 59.224 58.000 0.061 0.000 1.377 240 F CB -0.637 38.441 39.000 0.130 0.000 1.051 240 F HN 0.272 nan 8.300 nan 0.000 0.511 241 T N -2.675 112.019 114.554 0.232 0.000 3.658 241 T HA 0.238 4.587 4.350 -0.002 0.000 0.245 241 T C -1.919 172.841 174.700 0.100 0.000 1.292 241 T CA -1.414 60.778 62.100 0.153 0.000 1.598 241 T CB 0.900 69.864 68.868 0.159 0.000 0.861 241 T HN -0.109 nan 8.240 nan 0.000 0.663 242 P HA -0.001 nan 4.420 nan 0.000 0.218 242 P C 0.824 178.150 177.300 0.042 0.000 1.149 242 P CA 0.613 63.736 63.100 0.039 0.000 0.817 242 P CB -0.075 31.633 31.700 0.014 0.000 0.785 243 A N 0.649 123.495 122.820 0.043 0.000 2.981 243 A HA 0.376 4.695 4.320 -0.002 0.000 0.280 243 A C 0.170 177.784 177.584 0.050 0.000 1.743 243 A CA 0.332 52.393 52.037 0.040 0.000 1.430 243 A CB -1.133 17.887 19.000 0.033 0.000 1.085 243 A HN 0.194 nan 8.150 nan 0.000 0.597 244 T N -0.816 113.773 114.554 0.058 0.000 2.778 244 T HA 0.552 4.901 4.350 -0.002 0.000 0.293 244 T C 1.481 176.227 174.700 0.077 0.000 1.144 244 T CA -0.060 62.084 62.100 0.074 0.000 1.010 244 T CB 1.390 70.316 68.868 0.096 0.000 1.325 244 T HN 0.369 nan 8.240 nan 0.000 0.515 245 G N 0.733 109.591 108.800 0.097 0.000 2.414 245 G HA2 0.074 4.033 3.960 -0.002 0.000 0.215 245 G HA3 0.074 4.033 3.960 -0.002 0.000 0.215 245 G C 0.354 175.318 174.900 0.106 0.000 1.188 245 G CA 0.652 45.812 45.100 0.101 0.000 0.783 245 G HN 0.722 nan 8.290 nan 0.000 0.537 246 T N 2.488 117.126 114.554 0.141 0.000 3.250 246 T HA 0.462 4.811 4.350 -0.002 0.000 0.391 246 T C -2.792 172.013 174.700 0.175 0.000 1.502 246 T CA -1.226 60.974 62.100 0.167 0.000 1.320 246 T CB 2.147 71.151 68.868 0.228 0.000 1.102 246 T HN 0.092 nan 8.240 nan 0.000 0.610 247 P HA 0.299 nan 4.420 nan 0.000 0.269 247 P C -0.771 176.572 177.300 0.072 0.000 1.209 247 P CA -0.291 62.858 63.100 0.082 0.000 0.776 247 P CB 1.041 32.772 31.700 0.052 0.000 0.876 248 V N 3.190 123.127 119.914 0.038 0.000 2.559 248 V HA 0.075 4.194 4.120 -0.002 0.000 0.289 248 V C 0.486 176.574 176.094 -0.010 0.000 1.036 248 V CA -0.903 61.398 62.300 0.002 0.000 0.887 248 V CB 1.743 33.530 31.823 -0.059 0.000 1.022 248 V HN 0.528 nan 8.190 nan 0.000 0.442 249 V N 1.936 121.846 119.914 -0.007 0.000 3.032 249 V HA 0.668 4.788 4.120 -0.002 0.000 0.307 249 V C 1.238 177.327 176.094 -0.009 0.000 1.097 249 V CA 0.875 63.170 62.300 -0.009 0.000 1.191 249 V CB 0.503 32.318 31.823 -0.012 0.000 0.964 249 V HN 2.006 nan 8.190 nan 0.000 0.494 250 G N 1.871 110.672 108.800 0.002 0.000 2.212 250 G HA2 0.043 4.002 3.960 -0.002 0.000 0.255 250 G HA3 0.043 4.002 3.960 -0.002 0.000 0.255 250 G C 0.357 175.268 174.900 0.018 0.000 1.062 250 G CA 0.143 45.249 45.100 0.009 0.000 0.815 250 G HN 1.835 nan 8.290 nan 0.000 0.497 251 G N -1.248 107.577 108.800 0.040 0.000 2.613 251 G HA2 0.733 4.692 3.960 -0.002 0.000 0.303 251 G HA3 0.733 4.692 3.960 -0.002 0.000 0.303 251 G C 0.534 175.488 174.900 0.090 0.000 1.312 251 G CA -1.124 44.004 45.100 0.046 0.000 1.036 251 G HN 0.748 nan 8.290 nan 0.000 0.513 252 L N 0.663 121.927 121.223 0.069 0.000 2.554 252 L HA 0.130 4.469 4.340 -0.002 0.000 0.293 252 L C 1.288 178.237 176.870 0.132 0.000 1.252 252 L CA -0.003 54.877 54.840 0.068 0.000 0.862 252 L CB 0.324 42.401 42.059 0.030 0.000 1.113 252 L HN 0.596 nan 8.230 nan 0.000 0.510 253 S N 1.392 117.136 115.700 0.075 0.000 2.654 253 S HA 0.170 4.639 4.470 -0.002 0.000 0.283 253 S C 0.746 175.140 174.600 -0.343 0.000 1.180 253 S CA -0.711 57.481 58.200 -0.013 0.000 1.021 253 S CB 0.827 64.056 63.200 0.049 0.000 1.018 253 S HN 0.584 nan 8.310 nan 0.000 0.532 254 Y N 2.104 121.687 120.300 -1.195 0.000 2.181 254 Y HA -0.245 4.304 4.550 -0.002 0.000 0.284 254 Y C 2.439 178.116 175.900 -0.370 0.000 1.179 254 Y CA 2.110 59.736 58.100 -0.790 0.000 1.179 254 Y CB -0.184 37.679 38.460 -0.995 0.000 0.973 254 Y HN 0.737 nan 8.280 nan 0.000 0.519 255 R N 0.086 120.445 120.500 -0.236 0.000 2.061 255 R HA -0.147 4.192 4.340 -0.002 0.000 0.230 255 R C 2.243 178.483 176.300 -0.100 0.000 1.140 255 R CA 1.897 57.921 56.100 -0.127 0.000 0.940 255 R CB -0.342 29.939 30.300 -0.031 0.000 0.839 255 R HN 0.458 nan 8.270 nan 0.000 0.429 256 E N -0.468 119.692 120.200 -0.067 0.000 2.160 256 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 256 E C 1.963 178.571 176.600 0.012 0.000 0.991 256 E CA 1.063 57.464 56.400 0.001 0.000 0.810 256 E CB -0.186 29.506 29.700 -0.014 0.000 0.742 256 E HN 0.510 nan 8.360 nan 0.000 0.466 257 G N 1.273 110.030 108.800 -0.072 0.000 2.418 257 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 257 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 257 G C 1.522 176.366 174.900 -0.093 0.000 1.158 257 G CA 0.364 45.460 45.100 -0.008 0.000 0.771 257 G HN 0.108 nan 8.290 nan 0.000 0.545 258 L N -1.038 120.031 121.223 -0.257 0.000 2.418 258 L HA 0.131 4.470 4.340 -0.002 0.000 0.218 258 L C 2.446 179.255 176.870 -0.101 0.000 1.125 258 L CA 0.367 55.056 54.840 -0.252 0.000 0.835 258 L CB -0.317 41.519 42.059 -0.373 0.000 0.953 258 L HN 0.266 nan 8.230 nan 0.000 0.454 259 Y N 0.967 121.196 120.300 -0.119 0.000 2.373 259 Y HA -0.122 4.427 4.550 -0.001 0.000 0.293 259 Y C 2.225 178.104 175.900 -0.035 0.000 1.129 259 Y CA 1.155 59.216 58.100 -0.064 0.000 1.226 259 Y CB 0.074 38.499 38.460 -0.058 0.000 1.000 259 Y HN 0.012 nan 8.280 nan 0.000 0.549 260 I N -0.641 119.930 120.570 0.002 0.000 2.188 260 I HA -0.277 3.892 4.170 -0.002 0.000 0.237 260 I C 2.494 178.581 176.117 -0.050 0.000 1.073 260 I CA 1.679 62.956 61.300 -0.037 0.000 1.359 260 I CB -0.922 37.087 38.000 0.015 0.000 1.083 260 I HN 0.218 nan 8.210 nan 0.000 0.412 261 T N -1.273 113.273 114.554 -0.012 0.000 2.751 261 T HA -0.289 4.060 4.350 -0.002 0.000 0.268 261 T C 1.626 176.285 174.700 -0.068 0.000 1.045 261 T CA 1.805 63.872 62.100 -0.055 0.000 1.142 261 T CB -0.602 68.172 68.868 -0.157 0.000 0.851 261 T HN 0.385 nan 8.240 nan 0.000 0.474 262 E N 0.578 120.704 120.200 -0.123 0.000 2.028 262 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 262 E C 2.601 179.166 176.600 -0.059 0.000 0.988 262 E CA 1.090 57.419 56.400 -0.119 0.000 0.799 262 E CB 0.002 29.579 29.700 -0.204 0.000 0.755 262 E HN 0.471 nan 8.360 nan 0.000 0.447 263 E N 0.361 120.455 120.200 -0.177 0.000 2.204 263 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 263 E C 2.081 178.794 176.600 0.189 0.000 0.989 263 E CA 0.549 56.940 56.400 -0.014 0.000 0.824 263 E CB -0.032 29.670 29.700 0.003 0.000 0.756 263 E HN 0.384 nan 8.360 nan 0.000 0.477 264 I N 0.293 120.996 120.570 0.221 0.000 2.252 264 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 264 I C 2.437 178.596 176.117 0.070 0.000 1.102 264 I CA 0.912 62.350 61.300 0.229 0.000 1.385 264 I CB -0.225 37.879 38.000 0.173 0.000 1.064 264 I HN 0.095 nan 8.210 nan 0.000 0.414 265 Y N 1.957 122.239 120.300 -0.029 0.000 2.181 265 Y HA -0.253 4.296 4.550 -0.002 0.000 0.288 265 Y C 2.329 178.220 175.900 -0.016 0.000 1.146 265 Y CA 1.633 59.719 58.100 -0.023 0.000 1.164 265 Y CB -0.221 38.215 38.460 -0.040 0.000 0.982 265 Y HN -0.064 nan 8.280 nan 0.000 0.515 266 K N -0.331 120.024 120.400 -0.076 0.000 2.280 266 K HA -0.124 4.195 4.320 -0.002 0.000 0.202 266 K C 1.954 178.390 176.600 -0.274 0.000 1.047 266 K CA 1.539 57.717 56.287 -0.182 0.000 0.942 266 K CB -0.252 32.247 32.500 -0.003 0.000 0.739 266 K HN 0.588 nan 8.250 nan 0.000 0.457 267 T N -2.946 111.425 114.554 -0.305 0.000 3.085 267 T HA 0.041 4.390 4.350 -0.002 0.000 0.263 267 T C 1.486 176.035 174.700 -0.251 0.000 1.127 267 T CA 0.671 62.562 62.100 -0.348 0.000 1.103 267 T CB -0.056 68.507 68.868 -0.508 0.000 0.921 267 T HN 0.313 nan 8.240 nan 0.000 0.510 268 G N 1.435 110.075 108.800 -0.268 0.000 2.180 268 G HA2 -0.242 3.718 3.960 -0.002 0.000 0.263 268 G HA3 -0.242 3.718 3.960 -0.002 0.000 0.263 268 G C 0.481 175.324 174.900 -0.095 0.000 0.989 268 G CA 0.606 45.587 45.100 -0.199 0.000 0.692 268 G HN 0.621 nan 8.290 nan 0.000 0.526 269 L N -0.516 120.656 121.223 -0.084 0.000 2.872 269 L HA 0.439 4.778 4.340 -0.002 0.000 0.245 269 L C 0.944 177.829 176.870 0.025 0.000 1.211 269 L CA -0.701 54.121 54.840 -0.030 0.000 1.013 269 L CB 0.278 42.310 42.059 -0.045 0.000 1.326 269 L HN 0.217 nan 8.230 nan 0.000 0.525 270 L N -0.655 120.600 121.223 0.053 0.000 2.410 270 L HA 0.102 4.441 4.340 -0.002 0.000 0.273 270 L C 1.006 177.950 176.870 0.125 0.000 1.152 270 L CA 0.936 55.838 54.840 0.103 0.000 0.855 270 L CB 1.476 43.614 42.059 0.131 0.000 1.129 270 L HN -0.005 nan 8.230 nan 0.000 0.463 271 S N 2.059 117.843 115.700 0.140 0.000 2.691 271 S HA 0.482 4.952 4.470 -0.002 0.000 0.258 271 S C 0.203 174.803 174.600 -0.001 0.000 1.078 271 S CA 0.310 58.565 58.200 0.091 0.000 1.000 271 S CB 0.196 63.475 63.200 0.131 0.000 0.942 271 S HN 0.877 nan 8.310 nan 0.000 0.521 272 G N 1.234 110.112 108.800 0.131 0.000 2.731 272 G HA2 0.624 4.583 3.960 -0.002 0.000 0.298 272 G HA3 0.624 4.583 3.960 -0.002 0.000 0.298 272 G C -2.058 172.809 174.900 -0.056 0.000 1.424 272 G CA -0.397 44.749 45.100 0.078 0.000 1.029 272 G HN 0.301 nan 8.290 nan 0.000 0.518 273 L N 1.264 122.446 121.223 -0.069 0.000 2.388 273 L HA 0.631 4.970 4.340 -0.002 0.000 0.264 273 L C -1.410 175.386 176.870 -0.123 0.000 0.998 273 L CA -0.963 53.780 54.840 -0.161 0.000 0.817 273 L CB 2.645 44.625 42.059 -0.132 0.000 1.338 273 L HN 0.410 nan 8.230 nan 0.000 0.414 274 D N 4.810 125.116 120.400 -0.156 0.000 2.620 274 D HA 0.356 4.996 4.640 -0.002 0.000 0.252 274 D C -0.533 175.700 176.300 -0.112 0.000 1.207 274 D CA -0.219 53.726 54.000 -0.091 0.000 0.884 274 D CB 2.580 43.335 40.800 -0.076 0.000 1.262 274 D HN 0.191 nan 8.370 nan 0.000 0.552 275 I N 3.667 124.181 120.570 -0.093 0.000 2.479 275 I HA 0.212 4.381 4.170 -0.002 0.000 0.279 275 I C 0.155 176.220 176.117 -0.087 0.000 1.102 275 I CA -0.296 60.935 61.300 -0.114 0.000 1.196 275 I CB -0.068 37.861 38.000 -0.118 0.000 1.427 275 I HN 0.160 nan 8.210 nan 0.000 0.503 276 M N 3.372 122.888 119.600 -0.139 0.000 2.613 276 M HA 0.442 4.921 4.480 -0.002 0.000 0.301 276 M C 1.024 177.274 176.300 -0.082 0.000 1.205 276 M CA -0.245 54.978 55.300 -0.129 0.000 0.950 276 M CB 0.915 33.339 32.600 -0.295 0.000 1.585 276 M HN 0.271 nan 8.290 nan 0.000 0.490 277 E N -1.381 118.813 120.200 -0.010 0.000 3.799 277 E HA -0.132 4.217 4.350 -0.002 0.000 0.320 277 E C -0.575 176.053 176.600 0.046 0.000 0.760 277 E CA 0.438 56.864 56.400 0.042 0.000 1.153 277 E CB -1.907 27.821 29.700 0.047 0.000 1.589 277 E HN 0.545 nan 8.360 nan 0.000 0.448 278 V N 2.564 122.495 119.914 0.029 0.000 2.425 278 V HA 0.001 4.120 4.120 -0.002 0.000 0.276 278 V C 0.924 177.040 176.094 0.037 0.000 1.017 278 V CA 0.425 62.743 62.300 0.030 0.000 1.062 278 V CB 0.549 32.382 31.823 0.016 0.000 0.997 278 V HN 0.135 nan 8.190 nan 0.000 0.476 279 N N 7.669 126.392 118.700 0.039 0.000 2.936 279 N HA 0.314 5.053 4.740 -0.002 0.000 0.243 279 N C -1.919 173.607 175.510 0.028 0.000 1.149 279 N CA -2.057 51.014 53.050 0.034 0.000 0.914 279 N CB 1.624 40.132 38.487 0.035 0.000 1.179 279 N HN 0.271 nan 8.380 nan 0.000 0.502 280 P HA -0.121 nan 4.420 nan 0.000 0.229 280 P C 0.875 178.186 177.300 0.018 0.000 1.147 280 P CA 1.338 64.451 63.100 0.021 0.000 0.766 280 P CB 0.168 31.881 31.700 0.022 0.000 0.775 281 T N -5.775 108.790 114.554 0.018 0.000 2.990 281 T HA 0.140 4.490 4.350 -0.002 0.000 0.250 281 T C 1.053 175.761 174.700 0.013 0.000 1.041 281 T CA 0.014 62.122 62.100 0.014 0.000 1.010 281 T CB -0.573 68.302 68.868 0.011 0.000 1.003 281 T HN 0.037 nan 8.240 nan 0.000 0.499 282 L N 2.069 123.302 121.223 0.017 0.000 2.737 282 L HA 0.450 4.789 4.340 -0.002 0.000 0.236 282 L C 1.007 177.887 176.870 0.017 0.000 1.219 282 L CA -0.644 54.207 54.840 0.018 0.000 1.021 282 L CB -0.250 41.824 42.059 0.024 0.000 1.291 282 L HN 0.338 nan 8.230 nan 0.000 0.470 283 G N -0.282 108.526 108.800 0.014 0.000 2.319 283 G HA2 0.195 4.154 3.960 -0.002 0.000 0.308 283 G HA3 0.195 4.154 3.960 -0.002 0.000 0.308 283 G C 0.592 175.495 174.900 0.006 0.000 1.117 283 G CA -0.457 44.650 45.100 0.011 0.000 0.903 283 G HN 0.148 nan 8.290 nan 0.000 0.436 284 K N 0.204 120.606 120.400 0.004 0.000 2.360 284 K HA -0.055 4.264 4.320 -0.002 0.000 0.201 284 K C 1.161 177.760 176.600 -0.001 0.000 1.046 284 K CA 1.447 57.734 56.287 0.000 0.000 0.940 284 K CB 0.015 32.513 32.500 -0.003 0.000 0.748 284 K HN 0.701 nan 8.250 nan 0.000 0.465 285 T N -5.275 109.278 114.554 -0.001 0.000 2.886 285 T HA 0.203 4.552 4.350 -0.002 0.000 0.330 285 T C -2.678 172.022 174.700 -0.000 0.000 1.488 285 T CA -1.659 60.439 62.100 -0.002 0.000 1.054 285 T CB 1.860 70.725 68.868 -0.006 0.000 1.348 285 T HN -0.335 nan 8.240 nan 0.000 0.489 286 P HA -0.186 nan 4.420 nan 0.000 0.214 286 P C 1.510 178.810 177.300 0.001 0.000 1.169 286 P CA 1.976 65.077 63.100 0.001 0.000 0.908 286 P CB 0.047 31.747 31.700 0.000 0.000 0.791 287 E N 0.832 121.030 120.200 -0.003 0.000 2.136 287 E HA -0.293 4.056 4.350 -0.002 0.000 0.208 287 E C 1.763 178.361 176.600 -0.002 0.000 1.035 287 E CA 2.164 58.561 56.400 -0.005 0.000 0.838 287 E CB -1.176 28.518 29.700 -0.009 0.000 0.748 287 E HN 0.327 nan 8.360 nan 0.000 0.459 288 E N -0.110 120.089 120.200 -0.001 0.000 2.038 288 E HA -0.186 4.164 4.350 -0.002 0.000 0.195 288 E C 2.324 178.932 176.600 0.012 0.000 1.000 288 E CA 1.759 58.161 56.400 0.003 0.000 0.803 288 E CB -0.275 29.425 29.700 0.001 0.000 0.750 288 E HN 0.239 nan 8.360 nan 0.000 0.448 289 V N 1.373 121.294 119.914 0.011 0.000 2.324 289 V HA -0.278 3.841 4.120 -0.002 0.000 0.250 289 V C 2.408 178.511 176.094 0.015 0.000 1.060 289 V CA 2.236 64.546 62.300 0.015 0.000 1.042 289 V CB -0.828 31.003 31.823 0.013 0.000 0.650 289 V HN 0.338 nan 8.190 nan 0.000 0.450 290 T N -0.746 113.814 114.554 0.009 0.000 2.746 290 T HA -0.219 4.130 4.350 -0.002 0.000 0.267 290 T C 2.036 176.741 174.700 0.009 0.000 1.039 290 T CA 1.776 63.880 62.100 0.007 0.000 1.142 290 T CB -0.233 68.635 68.868 0.001 0.000 0.866 290 T HN 0.416 nan 8.240 nan 0.000 0.444 291 R N 0.439 120.946 120.500 0.011 0.000 2.082 291 R HA -0.146 4.193 4.340 -0.002 0.000 0.234 291 R C 2.481 178.806 176.300 0.041 0.000 1.136 291 R CA 2.062 58.173 56.100 0.018 0.000 0.935 291 R CB -0.759 29.555 30.300 0.025 0.000 0.842 291 R HN 0.291 nan 8.270 nan 0.000 0.430 292 T N 0.806 115.388 114.554 0.047 0.000 2.536 292 T HA -0.220 4.130 4.350 -0.002 0.000 0.263 292 T C 1.904 176.624 174.700 0.034 0.000 1.115 292 T CA 2.169 64.301 62.100 0.054 0.000 1.180 292 T CB -0.576 68.319 68.868 0.044 0.000 0.864 292 T HN 0.100 nan 8.240 nan 0.000 0.419 293 V N 2.773 122.699 119.914 0.021 0.000 2.250 293 V HA -0.295 3.824 4.120 -0.002 0.000 0.253 293 V C 2.505 178.601 176.094 0.004 0.000 1.065 293 V CA 2.021 64.326 62.300 0.008 0.000 1.039 293 V CB -0.774 31.054 31.823 0.008 0.000 0.647 293 V HN 0.481 nan 8.190 nan 0.000 0.446 294 N N 0.238 118.946 118.700 0.013 0.000 2.043 294 N HA -0.177 4.563 4.740 -0.002 0.000 0.193 294 N C 2.128 177.666 175.510 0.046 0.000 1.037 294 N CA 2.348 55.409 53.050 0.017 0.000 0.851 294 N CB -0.761 37.731 38.487 0.009 0.000 1.027 294 N HN 0.687 nan 8.380 nan 0.000 0.422 295 T N -0.347 114.264 114.554 0.094 0.000 2.929 295 T HA 0.017 4.367 4.350 -0.002 0.000 0.271 295 T C 1.892 176.597 174.700 0.009 0.000 1.085 295 T CA 1.320 63.551 62.100 0.218 0.000 1.125 295 T CB -0.116 68.966 68.868 0.357 0.000 0.874 295 T HN 0.206 nan 8.240 nan 0.000 0.494 296 A N 0.774 123.570 122.820 -0.040 0.000 1.854 296 A HA 0.148 4.467 4.320 -0.002 0.000 0.214 296 A C 2.651 180.143 177.584 -0.154 0.000 1.192 296 A CA 1.476 53.430 52.037 -0.139 0.000 0.611 296 A CB -1.100 17.847 19.000 -0.088 0.000 0.832 296 A HN 0.408 nan 8.150 nan 0.000 0.442 297 V N 0.068 119.933 119.914 -0.082 0.000 2.255 297 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 297 V C 3.081 179.115 176.094 -0.099 0.000 1.051 297 V CA 2.167 64.422 62.300 -0.074 0.000 1.018 297 V CB -1.161 30.643 31.823 -0.032 0.000 0.641 297 V HN 0.618 nan 8.190 nan 0.000 0.445 298 A N -0.882 121.898 122.820 -0.067 0.000 2.024 298 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 298 A C 2.207 179.677 177.584 -0.190 0.000 1.164 298 A CA 1.763 53.755 52.037 -0.076 0.000 0.643 298 A CB -0.511 18.511 19.000 0.037 0.000 0.806 298 A HN 0.531 nan 8.150 nan 0.000 0.451 299 L N -1.016 120.042 121.223 -0.275 0.000 2.056 299 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 299 L C 2.830 179.464 176.870 -0.393 0.000 1.078 299 L CA 1.759 56.349 54.840 -0.416 0.000 0.749 299 L CB -0.795 40.872 42.059 -0.654 0.000 0.901 299 L HN 0.384 nan 8.230 nan 0.000 0.433 300 T N 0.419 114.765 114.554 -0.346 0.000 2.588 300 T HA -0.196 4.153 4.350 -0.002 0.000 0.261 300 T C 1.915 176.390 174.700 -0.374 0.000 1.069 300 T CA 1.286 63.164 62.100 -0.370 0.000 1.172 300 T CB -0.465 68.270 68.868 -0.221 0.000 0.863 300 T HN 0.183 nan 8.240 nan 0.000 0.408 301 L N 1.168 122.276 121.223 -0.191 0.000 2.197 301 L HA -0.185 4.154 4.340 -0.002 0.000 0.215 301 L C 2.811 179.564 176.870 -0.196 0.000 1.095 301 L CA 0.962 55.735 54.840 -0.112 0.000 0.764 301 L CB -0.745 41.275 42.059 -0.064 0.000 0.897 301 L HN 0.288 nan 8.230 nan 0.000 0.436 302 S N -0.569 114.978 115.700 -0.255 0.000 2.343 302 S HA -0.208 4.261 4.470 -0.002 0.000 0.219 302 S C 2.191 176.608 174.600 -0.304 0.000 1.033 302 S CA 1.543 59.583 58.200 -0.267 0.000 1.014 302 S CB -0.322 62.723 63.200 -0.258 0.000 0.915 302 S HN 0.547 nan 8.310 nan 0.000 0.435 303 C N 0.995 120.064 119.300 -0.386 0.000 2.398 303 C HA -0.101 4.359 4.460 -0.002 0.000 0.279 303 C C 1.441 176.228 174.990 -0.338 0.000 1.250 303 C CA 0.531 59.288 59.018 -0.434 0.000 1.786 303 C CB -1.771 25.505 27.740 -0.774 0.000 2.018 303 C HN 0.595 nan 8.230 nan 0.000 0.494 304 F N 0.518 120.348 119.950 -0.200 0.000 2.983 304 F HA 0.476 5.002 4.527 -0.001 0.000 0.307 304 F C 1.348 176.981 175.800 -0.278 0.000 1.218 304 F CA 0.183 57.989 58.000 -0.323 0.000 1.323 304 F CB -0.632 38.063 39.000 -0.508 0.000 0.989 304 F HN 0.354 nan 8.300 nan 0.000 0.509 305 G N -0.408 108.043 108.800 -0.582 0.000 2.882 305 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.198 305 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.198 305 G C 0.275 174.797 174.900 -0.631 0.000 1.977 305 G CA -0.383 44.209 45.100 -0.847 0.000 1.541 305 G HN 0.135 nan 8.290 nan 0.000 0.567 306 T N 3.505 117.881 114.554 -0.296 0.000 2.525 306 T HA 0.304 4.653 4.350 -0.002 0.000 0.239 306 T C 0.223 174.799 174.700 -0.207 0.000 1.047 306 T CA 1.180 63.165 62.100 -0.191 0.000 1.215 306 T CB 0.144 68.938 68.868 -0.123 0.000 1.025 306 T HN 0.563 nan 8.240 nan 0.000 0.487 307 K N 2.715 123.029 120.400 -0.143 0.000 2.156 307 K HA 0.336 4.656 4.320 -0.002 0.000 0.254 307 K C 1.153 177.723 176.600 -0.051 0.000 0.950 307 K CA -0.984 55.244 56.287 -0.098 0.000 0.849 307 K CB 1.546 34.014 32.500 -0.053 0.000 1.100 307 K HN 0.389 nan 8.250 nan 0.000 0.434 308 R N 1.319 121.799 120.500 -0.033 0.000 2.285 308 R HA -0.135 4.204 4.340 -0.002 0.000 0.213 308 R C 1.575 177.876 176.300 0.002 0.000 1.068 308 R CA 1.190 57.285 56.100 -0.008 0.000 1.004 308 R CB 0.077 30.382 30.300 0.008 0.000 0.873 308 R HN 0.701 nan 8.270 nan 0.000 0.467 309 E N -0.285 119.917 120.200 0.004 0.000 2.230 309 E HA 0.079 4.428 4.350 -0.002 0.000 0.192 309 E C 0.603 177.204 176.600 0.003 0.000 0.987 309 E CA 0.591 56.997 56.400 0.010 0.000 0.841 309 E CB 0.360 30.073 29.700 0.021 0.000 0.783 309 E HN 0.153 nan 8.360 nan 0.000 0.481 310 G N 0.375 109.176 108.800 0.001 0.000 2.362 310 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.656 310 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.656 310 G C -1.758 173.160 174.900 0.030 0.000 1.376 310 G CA -0.600 44.501 45.100 0.001 0.000 0.971 310 G HN 0.126 nan 8.290 nan 0.000 0.636 311 N N 0.777 119.498 118.700 0.035 0.000 2.310 311 N HA 0.447 5.186 4.740 -0.002 0.000 0.292 311 N C -1.256 174.319 175.510 0.109 0.000 1.049 311 N CA -0.664 52.429 53.050 0.072 0.000 0.849 311 N CB 1.898 40.395 38.487 0.017 0.000 1.532 311 N HN 0.868 nan 8.380 nan 0.000 0.479 312 H N -0.281 118.804 119.070 0.024 0.000 2.609 312 H HA 0.357 4.912 4.556 -0.002 0.000 0.344 312 H C -0.775 174.667 175.328 0.191 0.000 1.040 312 H CA -0.526 55.574 56.048 0.087 0.000 1.216 312 H CB 1.392 31.212 29.762 0.096 0.000 1.529 312 H HN 0.228 nan 8.280 nan 0.000 0.519 313 K N 4.878 125.383 120.400 0.174 0.000 2.436 313 K HA 0.135 4.454 4.320 -0.002 0.000 0.282 313 K C -2.256 174.315 176.600 -0.048 0.000 1.044 313 K CA -1.213 55.095 56.287 0.036 0.000 1.028 313 K CB 0.261 32.822 32.500 0.101 0.000 0.919 313 K HN 0.460 nan 8.250 nan 0.000 0.474 314 P HA -0.095 nan 4.420 nan 0.000 0.270 314 P C -0.261 177.008 177.300 -0.051 0.000 1.221 314 P CA 0.270 63.301 63.100 -0.114 0.000 0.788 314 P CB 0.472 32.113 31.700 -0.100 0.000 0.904 315 E N -3.014 117.173 120.200 -0.021 0.000 5.086 315 E HA -0.208 4.141 4.350 -0.002 0.000 0.187 315 E C -0.113 176.451 176.600 -0.061 0.000 1.056 315 E CA 1.721 58.103 56.400 -0.030 0.000 2.105 315 E CB -2.041 27.636 29.700 -0.038 0.000 1.787 315 E HN 0.478 nan 8.360 nan 0.000 0.445 316 T N 1.368 115.851 114.554 -0.118 0.000 2.884 316 T HA 0.231 4.580 4.350 -0.002 0.000 0.298 316 T C -0.286 174.247 174.700 -0.277 0.000 0.998 316 T CA 0.091 62.040 62.100 -0.251 0.000 1.124 316 T CB 0.873 69.469 68.868 -0.452 0.000 0.931 316 T HN 0.152 nan 8.240 nan 0.000 0.531 317 D N 1.421 121.684 120.400 -0.228 0.000 2.443 317 D HA 0.221 4.860 4.640 -0.002 0.000 0.221 317 D C 0.139 176.348 176.300 -0.153 0.000 1.097 317 D CA -0.426 53.502 54.000 -0.120 0.000 0.865 317 D CB 0.241 41.010 40.800 -0.051 0.000 1.034 317 D HN 0.479 nan 8.370 nan 0.000 0.511 318 Y N 2.232 122.554 120.300 0.036 0.000 2.497 318 Y HA 0.071 4.621 4.550 -0.001 0.000 0.292 318 Y C 1.010 176.919 175.900 0.014 0.000 1.137 318 Y CA 0.319 58.435 58.100 0.027 0.000 1.285 318 Y CB -0.130 38.348 38.460 0.031 0.000 0.991 318 Y HN 0.356 nan 8.280 nan 0.000 0.556 319 L N 0.000 121.297 121.223 0.123 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 319 L CA 0.000 54.884 54.840 0.073 0.000 0.813 319 L CB 0.000 42.090 42.059 0.052 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502