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 1uk9_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLEIGKSILA AGVLTNYHDV GEGQPVILIH GSGPGVSAYA NWRLTIPALS DATA SEQUENCE KFYRVIAPDM VGFGFTDRPE NYNYSKDSWV DHIIGIMDAL EIEKAHIVGN DATA SEQUENCE AFGGGLAIAT ALRYSERVDR MVLMGAAGTR FDVTEGLNAV WGYTPSIENM DATA SEQUENCE RNLLDIFAYD RSLVTDELAR LRYEASIQPG FQESFSSMFP EPRQRWIDAL DATA SEQUENCE ASSDEDIKTL PNETLIIHGR EDQVVPLSSS LRLGELIDRA QLHVFGRCGH DATA SEQUENCE WTQIEQTDRF NRLVVEFFNE A 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.388 175.510 -0.203 0.000 1.280 3 N CA 0.000 52.964 53.050 -0.144 0.000 0.885 3 N CB 0.000 38.373 38.487 -0.189 0.000 1.341 4 L N 1.832 122.909 121.223 -0.243 0.000 2.450 4 L HA -0.035 4.301 4.340 -0.006 0.000 0.224 4 L C 1.659 178.138 176.870 -0.651 0.000 1.149 4 L CA 1.008 55.554 54.840 -0.490 0.000 0.816 4 L CB 0.054 41.713 42.059 -0.666 0.000 0.932 4 L HN 0.554 nan 8.230 nan 0.000 0.449 5 E N 0.141 120.180 120.200 -0.270 0.000 2.358 5 E HA 0.011 4.357 4.350 -0.006 0.000 0.195 5 E C 0.568 177.291 176.600 0.205 0.000 1.010 5 E CA 0.278 56.751 56.400 0.122 0.000 0.856 5 E CB 0.218 30.203 29.700 0.476 0.000 0.795 5 E HN 0.471 nan 8.360 nan 0.000 0.504 6 I N 1.120 121.606 120.570 -0.140 0.000 2.325 6 I HA 0.128 4.294 4.170 -0.006 0.000 0.291 6 I C 0.862 176.862 176.117 -0.194 0.000 1.019 6 I CA -0.400 60.748 61.300 -0.253 0.000 1.302 6 I CB 1.387 39.109 38.000 -0.465 0.000 1.401 6 I HN -0.017 nan 8.210 nan 0.000 0.485 7 G N 6.258 114.875 108.800 -0.306 0.000 3.414 7 G HA2 0.400 4.357 3.960 -0.006 0.000 0.196 7 G HA3 0.400 4.357 3.960 -0.006 0.000 0.196 7 G C -0.287 174.389 174.900 -0.374 0.000 1.486 7 G CA -0.379 44.430 45.100 -0.485 0.000 0.811 7 G HN 0.427 nan 8.290 nan 0.000 0.704 8 K N -0.362 119.717 120.400 -0.535 0.000 2.132 8 K HA 0.619 4.935 4.320 -0.006 0.000 0.241 8 K C -0.826 175.672 176.600 -0.170 0.000 1.000 8 K CA -0.331 55.701 56.287 -0.425 0.000 0.911 8 K CB 1.763 33.841 32.500 -0.704 0.000 1.093 8 K HN 0.315 nan 8.250 nan 0.000 0.460 9 S N 1.026 116.768 115.700 0.070 0.000 2.521 9 S HA 0.689 5.155 4.470 -0.006 0.000 0.295 9 S C -1.267 173.509 174.600 0.292 0.000 1.098 9 S CA -0.762 57.567 58.200 0.214 0.000 0.999 9 S CB 0.523 63.784 63.200 0.102 0.000 1.034 9 S HN 0.558 nan 8.310 nan 0.000 0.483 10 I N 3.534 124.248 120.570 0.240 0.000 2.841 10 I HA 0.461 4.628 4.170 -0.006 0.000 0.298 10 I C -1.770 174.376 176.117 0.048 0.000 1.304 10 I CA -1.047 60.313 61.300 0.100 0.000 1.019 10 I CB 1.749 39.725 38.000 -0.039 0.000 1.282 10 I HN 0.662 nan 8.210 nan 0.000 0.432 11 L N 6.946 128.188 121.223 0.031 0.000 2.313 11 L HA 0.714 5.051 4.340 -0.006 0.000 0.282 11 L C -0.410 176.471 176.870 0.019 0.000 1.092 11 L CA 0.375 55.235 54.840 0.034 0.000 0.831 11 L CB 0.775 42.849 42.059 0.027 0.000 1.159 11 L HN 0.612 nan 8.230 nan 0.000 0.442 12 A N 4.823 127.677 122.820 0.057 0.000 2.375 12 A HA 0.706 5.023 4.320 -0.006 0.000 0.295 12 A C 0.555 178.223 177.584 0.140 0.000 1.066 12 A CA -0.182 51.895 52.037 0.066 0.000 0.722 12 A CB 1.110 20.130 19.000 0.033 0.000 1.206 12 A HN 1.962 nan 8.150 nan 0.000 0.435 13 A N 1.467 124.343 122.820 0.093 0.000 2.799 13 A HA 0.231 4.548 4.320 -0.006 0.000 0.287 13 A C 2.066 179.694 177.584 0.074 0.000 1.484 13 A CA 1.985 54.081 52.037 0.099 0.000 0.813 13 A CB -1.701 17.401 19.000 0.170 0.000 1.009 13 A HN 3.135 nan 8.150 nan 0.000 0.545 14 G N -3.977 104.854 108.800 0.051 0.000 2.184 14 G HA2 0.005 3.961 3.960 -0.006 0.000 0.264 14 G HA3 0.005 3.961 3.960 -0.006 0.000 0.264 14 G C 0.290 175.199 174.900 0.015 0.000 0.975 14 G CA 0.610 45.728 45.100 0.031 0.000 0.642 14 G HN 1.877 nan 8.290 nan 0.000 0.536 15 V N 1.157 121.081 119.914 0.018 0.000 2.448 15 V HA 0.625 4.742 4.120 -0.006 0.000 0.295 15 V C 0.479 176.599 176.094 0.044 0.000 1.025 15 V CA -1.019 61.266 62.300 -0.025 0.000 0.859 15 V CB 1.748 33.471 31.823 -0.167 0.000 0.988 15 V HN 0.346 nan 8.190 nan 0.000 0.431 16 L N 5.271 126.515 121.223 0.036 0.000 2.500 16 L HA 0.320 4.657 4.340 -0.006 0.000 0.272 16 L C 0.421 177.364 176.870 0.122 0.000 1.149 16 L CA 1.246 56.130 54.840 0.074 0.000 0.897 16 L CB 0.450 42.545 42.059 0.060 0.000 1.178 16 L HN 0.813 nan 8.230 nan 0.000 0.473 17 T N 4.307 118.963 114.554 0.170 0.000 2.797 17 T HA 0.298 4.645 4.350 -0.006 0.000 0.279 17 T C -0.282 174.592 174.700 0.291 0.000 0.991 17 T CA -0.567 61.682 62.100 0.248 0.000 0.979 17 T CB 1.007 70.035 68.868 0.267 0.000 0.943 17 T HN 0.571 nan 8.240 nan 0.000 0.444 18 N N 2.341 121.224 118.700 0.306 0.000 2.472 18 N HA 0.482 5.218 4.740 -0.006 0.000 0.277 18 N C -1.101 174.618 175.510 0.347 0.000 1.081 18 N CA -0.373 52.846 53.050 0.282 0.000 0.973 18 N CB 0.327 38.988 38.487 0.290 0.000 1.105 18 N HN 0.679 nan 8.380 nan 0.000 0.470 19 Y N -0.294 119.988 120.300 -0.030 0.000 2.689 19 Y HA 0.524 5.070 4.550 -0.006 0.000 0.333 19 Y C -1.657 174.091 175.900 -0.254 0.000 1.208 19 Y CA -1.202 56.885 58.100 -0.021 0.000 1.055 19 Y CB 0.675 39.161 38.460 0.043 0.000 1.304 19 Y HN 0.495 nan 8.280 nan 0.000 0.455 20 H N 0.537 119.639 119.070 0.053 0.000 2.524 20 H HA 0.574 5.127 4.556 -0.005 0.000 0.353 20 H C -1.531 173.821 175.328 0.040 0.000 1.136 20 H CA -0.779 55.242 56.048 -0.046 0.000 1.193 20 H CB 1.862 31.685 29.762 0.101 0.000 1.558 20 H HN 0.634 nan 8.280 nan 0.000 0.515 21 D N 2.656 123.091 120.400 0.058 0.000 2.479 21 D HA 0.330 4.967 4.640 -0.006 0.000 0.246 21 D C -1.408 174.937 176.300 0.076 0.000 1.336 21 D CA -0.362 53.708 54.000 0.115 0.000 0.967 21 D CB 1.032 41.921 40.800 0.148 0.000 1.275 21 D HN 0.263 nan 8.370 nan 0.000 0.577 22 V N 1.931 121.897 119.914 0.087 0.000 2.709 22 V HA 0.964 5.080 4.120 -0.006 0.000 0.308 22 V C 0.685 176.811 176.094 0.053 0.000 1.062 22 V CA -0.065 62.273 62.300 0.062 0.000 0.901 22 V CB 1.299 33.165 31.823 0.072 0.000 1.003 22 V HN 0.842 nan 8.190 nan 0.000 0.425 23 G N 3.930 112.747 108.800 0.028 0.000 2.655 23 G HA2 -0.002 3.955 3.960 -0.006 0.000 0.680 23 G HA3 -0.002 3.955 3.960 -0.006 0.000 0.680 23 G C -1.068 173.841 174.900 0.015 0.000 1.302 23 G CA -0.461 44.648 45.100 0.015 0.000 0.872 23 G HN 0.781 nan 8.290 nan 0.000 0.540 24 E N -0.767 119.433 120.200 -0.001 0.000 2.393 24 E HA 0.696 5.043 4.350 -0.006 0.000 0.273 24 E C 0.488 177.081 176.600 -0.011 0.000 0.918 24 E CA -0.228 56.169 56.400 -0.004 0.000 0.773 24 E CB 2.099 31.790 29.700 -0.016 0.000 1.275 24 E HN 2.281 nan 8.360 nan 0.000 0.451 25 G N 1.331 110.126 108.800 -0.009 0.000 2.418 25 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.206 25 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.206 25 G C -0.680 174.228 174.900 0.012 0.000 1.202 25 G CA -0.312 44.777 45.100 -0.017 0.000 1.061 25 G HN 0.523 nan 8.290 nan 0.000 0.563 26 Q N 2.812 122.639 119.800 0.045 0.000 2.263 26 Q HA 0.429 4.766 4.340 -0.006 0.000 0.289 26 Q C -1.777 174.266 176.000 0.071 0.000 1.061 26 Q CA -0.499 55.345 55.803 0.069 0.000 0.927 26 Q CB 0.678 29.541 28.738 0.208 0.000 1.154 26 Q HN 0.534 nan 8.270 nan 0.000 0.378 27 P HA 0.090 nan 4.420 nan 0.000 0.275 27 P C -1.116 176.071 177.300 -0.188 0.000 1.227 27 P CA -0.217 62.830 63.100 -0.088 0.000 0.781 27 P CB 1.079 32.718 31.700 -0.102 0.000 0.906 28 V N 4.687 124.519 119.914 -0.136 0.000 2.525 28 V HA 0.288 4.405 4.120 -0.006 0.000 0.299 28 V C 0.106 176.121 176.094 -0.133 0.000 1.034 28 V CA -0.657 61.523 62.300 -0.201 0.000 0.863 28 V CB 1.930 33.623 31.823 -0.216 0.000 0.999 28 V HN 0.381 nan 8.190 nan 0.000 0.423 29 I N 5.738 126.228 120.570 -0.134 0.000 2.321 29 I HA 0.442 4.609 4.170 -0.006 0.000 0.291 29 I C -0.160 175.849 176.117 -0.181 0.000 0.998 29 I CA -0.449 60.778 61.300 -0.122 0.000 1.227 29 I CB 1.422 39.365 38.000 -0.095 0.000 1.368 29 I HN 0.399 nan 8.210 nan 0.000 0.466 30 L N 6.484 127.535 121.223 -0.288 0.000 2.282 30 L HA 0.506 4.842 4.340 -0.006 0.000 0.288 30 L C -0.381 176.352 176.870 -0.227 0.000 1.033 30 L CA -0.556 53.922 54.840 -0.603 0.000 0.807 30 L CB 1.535 42.775 42.059 -1.365 0.000 1.209 30 L HN 0.315 nan 8.230 nan 0.000 0.423 31 I N 2.935 123.516 120.570 0.019 0.000 2.382 31 I HA 0.221 4.388 4.170 -0.006 0.000 0.285 31 I C 0.257 176.604 176.117 0.384 0.000 1.007 31 I CA -0.662 60.713 61.300 0.125 0.000 1.142 31 I CB 0.988 38.962 38.000 -0.044 0.000 1.289 31 I HN 0.639 nan 8.210 nan 0.000 0.453 32 H N 4.040 123.388 119.070 0.463 0.000 2.730 32 H HA 0.574 5.126 4.556 -0.006 0.000 0.376 32 H C 0.654 176.030 175.328 0.080 0.000 1.299 32 H CA -0.380 55.742 56.048 0.125 0.000 1.447 32 H CB 0.287 30.023 29.762 -0.044 0.000 1.493 32 H HN 0.620 nan 8.280 nan 0.000 0.619 33 G N -0.450 108.476 108.800 0.210 0.000 2.525 33 G HA2 0.425 4.382 3.960 -0.006 0.000 0.287 33 G HA3 0.425 4.382 3.960 -0.006 0.000 0.287 33 G C -0.578 174.505 174.900 0.305 0.000 1.350 33 G CA -0.405 44.918 45.100 0.371 0.000 1.039 33 G HN 0.974 nan 8.290 nan 0.000 0.513 34 S N -2.064 113.795 115.700 0.264 0.000 2.638 34 S HA 0.888 5.354 4.470 -0.006 0.000 0.298 34 S C -0.064 174.777 174.600 0.402 0.000 1.111 34 S CA 0.043 58.281 58.200 0.064 0.000 1.027 34 S CB 1.818 65.063 63.200 0.075 0.000 1.064 34 S HN 2.196 nan 8.310 nan 0.000 0.525 35 G N 0.767 109.821 108.800 0.423 0.000 2.352 35 G HA2 0.354 4.311 3.960 -0.006 0.000 0.305 35 G HA3 0.354 4.311 3.960 -0.006 0.000 0.305 35 G C -3.624 170.962 174.900 -0.523 0.000 1.537 35 G CA -0.906 44.250 45.100 0.093 0.000 0.959 35 G HN 0.625 nan 8.290 nan 0.000 0.668 36 P HA 0.335 nan 4.420 nan 0.000 0.266 36 P C 1.145 178.158 177.300 -0.479 0.000 1.215 36 P CA 1.695 64.173 63.100 -1.038 0.000 0.763 36 P CB 0.947 31.976 31.700 -1.120 0.000 0.806 37 G N 1.961 110.640 108.800 -0.201 0.000 2.179 37 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.260 37 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.260 37 G C 0.145 175.041 174.900 -0.007 0.000 0.977 37 G CA 0.042 45.128 45.100 -0.023 0.000 0.641 37 G HN 0.660 nan 8.290 nan 0.000 0.533 38 V N 1.516 121.402 119.914 -0.046 0.000 2.872 38 V HA 0.599 4.716 4.120 -0.006 0.000 0.307 38 V C 0.683 176.658 176.094 -0.198 0.000 1.072 38 V CA 1.219 63.462 62.300 -0.096 0.000 1.148 38 V CB 1.518 33.283 31.823 -0.096 0.000 0.954 38 V HN 1.696 nan 8.190 nan 0.000 0.490 39 S N 4.245 119.778 115.700 -0.279 0.000 2.625 39 S HA 0.731 5.198 4.470 -0.006 0.000 0.271 39 S C 0.556 175.043 174.600 -0.188 0.000 1.161 39 S CA -0.193 57.867 58.200 -0.234 0.000 0.820 39 S CB 1.394 64.644 63.200 0.083 0.000 1.137 39 S HN 1.464 nan 8.310 nan 0.000 0.470 40 A N 0.562 123.464 122.820 0.135 0.000 1.902 40 A HA -0.001 4.316 4.320 -0.006 0.000 0.217 40 A C 1.846 179.573 177.584 0.238 0.000 1.181 40 A CA 1.877 54.155 52.037 0.403 0.000 0.623 40 A CB -1.424 17.941 19.000 0.609 0.000 0.818 40 A HN 1.062 nan 8.150 nan 0.000 0.443 41 Y N 0.562 120.885 120.300 0.038 0.000 2.163 41 Y HA -0.056 4.491 4.550 -0.006 0.000 0.288 41 Y C 2.682 178.514 175.900 -0.114 0.000 1.136 41 Y CA 1.155 59.173 58.100 -0.137 0.000 1.147 41 Y CB -0.600 37.788 38.460 -0.121 0.000 0.987 41 Y HN 0.308 nan 8.280 nan 0.000 0.509 42 A N 0.243 123.005 122.820 -0.098 0.000 1.908 42 A HA -0.266 4.051 4.320 -0.006 0.000 0.218 42 A C 2.172 179.470 177.584 -0.477 0.000 1.181 42 A CA 2.148 54.046 52.037 -0.232 0.000 0.627 42 A CB -1.030 17.903 19.000 -0.111 0.000 0.818 42 A HN 0.698 nan 8.150 nan 0.000 0.445 43 N N -2.139 116.179 118.700 -0.638 0.000 2.250 43 N HA -0.119 4.617 4.740 -0.006 0.000 0.181 43 N C 1.026 175.883 175.510 -1.087 0.000 1.017 43 N CA 1.173 53.532 53.050 -1.150 0.000 0.866 43 N CB -0.062 37.556 38.487 -1.447 0.000 0.985 43 N HN 0.758 nan 8.380 nan 0.000 0.429 44 W N 1.089 122.187 121.300 -0.337 0.000 3.005 44 W HA 0.241 4.897 4.660 -0.006 0.000 0.374 44 W C 1.633 177.976 176.519 -0.294 0.000 1.076 44 W CA -0.760 56.430 57.345 -0.258 0.000 1.794 44 W CB 0.258 29.641 29.460 -0.129 0.000 1.113 44 W HN -0.016 nan 8.180 nan 0.000 0.584 45 R N 0.961 121.254 120.500 -0.344 0.000 2.139 45 R HA -0.162 4.175 4.340 -0.006 0.000 0.243 45 R C 1.191 177.380 176.300 -0.184 0.000 1.145 45 R CA 1.424 57.238 56.100 -0.477 0.000 0.976 45 R CB -1.003 28.750 30.300 -0.912 0.000 0.866 45 R HN 0.300 nan 8.270 nan 0.000 0.449 46 L N 0.542 121.692 121.223 -0.123 0.000 2.592 46 L HA 0.138 4.475 4.340 -0.006 0.000 0.227 46 L C 1.201 178.106 176.870 0.058 0.000 1.127 46 L CA 0.371 55.188 54.840 -0.037 0.000 0.884 46 L CB 0.303 42.325 42.059 -0.061 0.000 1.065 46 L HN 0.222 nan 8.230 nan 0.000 0.457 47 T N -0.672 113.957 114.554 0.125 0.000 3.046 47 T HA 0.137 4.484 4.350 -0.006 0.000 0.242 47 T C 1.927 176.727 174.700 0.168 0.000 1.018 47 T CA 0.298 62.536 62.100 0.231 0.000 1.131 47 T CB 0.243 69.373 68.868 0.437 0.000 0.904 47 T HN 0.058 nan 8.240 nan 0.000 0.459 48 I N 1.957 122.605 120.570 0.131 0.000 2.151 48 I HA -0.142 4.025 4.170 -0.006 0.000 0.243 48 I C -0.834 175.333 176.117 0.083 0.000 1.080 48 I CA 1.485 62.842 61.300 0.095 0.000 1.339 48 I CB -1.266 36.786 38.000 0.086 0.000 1.039 48 I HN 0.181 nan 8.210 nan 0.000 0.409 49 P HA -0.200 nan 4.420 nan 0.000 0.215 49 P C 1.456 178.782 177.300 0.043 0.000 1.153 49 P CA 1.996 65.124 63.100 0.047 0.000 0.853 49 P CB -0.015 31.710 31.700 0.041 0.000 0.788 50 A N -1.048 121.821 122.820 0.082 0.000 1.854 50 A HA -0.133 4.183 4.320 -0.006 0.000 0.214 50 A C 2.047 179.728 177.584 0.162 0.000 1.192 50 A CA 1.462 53.568 52.037 0.114 0.000 0.611 50 A CB -1.609 17.479 19.000 0.146 0.000 0.832 50 A HN 0.057 nan 8.150 nan 0.000 0.442 51 L N 0.954 122.295 121.223 0.196 0.000 2.093 51 L HA -0.124 4.212 4.340 -0.006 0.000 0.208 51 L C 2.821 179.848 176.870 0.261 0.000 1.085 51 L CA 2.124 57.143 54.840 0.298 0.000 0.755 51 L CB -0.630 41.577 42.059 0.246 0.000 0.904 51 L HN 0.560 nan 8.230 nan 0.000 0.435 52 S N -1.549 114.224 115.700 0.121 0.000 2.537 52 S HA -0.120 4.347 4.470 -0.006 0.000 0.240 52 S C 1.794 176.349 174.600 -0.075 0.000 0.981 52 S CA 0.501 58.735 58.200 0.056 0.000 0.948 52 S CB -0.344 62.878 63.200 0.037 0.000 0.759 52 S HN 0.294 nan 8.310 nan 0.000 0.531 53 K N 0.348 120.611 120.400 -0.228 0.000 2.366 53 K HA 0.163 4.479 4.320 -0.006 0.000 0.198 53 K C 0.311 176.396 176.600 -0.859 0.000 1.044 53 K CA 0.701 56.623 56.287 -0.609 0.000 0.973 53 K CB -0.279 31.669 32.500 -0.919 0.000 0.767 53 K HN 0.617 nan 8.250 nan 0.000 0.475 54 F N -2.126 117.800 119.950 -0.040 0.000 2.831 54 F HA 0.247 4.771 4.527 -0.006 0.000 0.334 54 F C 0.131 175.556 175.800 -0.625 0.000 1.071 54 F CA -0.681 57.148 58.000 -0.285 0.000 1.172 54 F CB 0.426 39.252 39.000 -0.291 0.000 1.054 54 F HN -0.211 nan 8.300 nan 0.000 0.572 55 Y N -0.564 119.830 120.300 0.155 0.000 2.638 55 Y HA 0.501 5.048 4.550 -0.006 0.000 0.339 55 Y C 0.002 175.923 175.900 0.034 0.000 1.084 55 Y CA -1.961 56.193 58.100 0.091 0.000 1.068 55 Y CB 1.143 39.668 38.460 0.109 0.000 1.294 55 Y HN -0.330 nan 8.280 nan 0.000 0.480 56 R N 1.525 122.130 120.500 0.176 0.000 2.196 56 R HA 0.606 4.943 4.340 -0.006 0.000 0.340 56 R C -1.865 174.489 176.300 0.090 0.000 1.043 56 R CA -0.292 55.864 56.100 0.092 0.000 0.883 56 R CB 0.290 30.620 30.300 0.050 0.000 1.078 56 R HN 0.524 nan 8.270 nan 0.000 0.462 57 V N 7.283 127.248 119.914 0.085 0.000 2.370 57 V HA 0.355 4.472 4.120 -0.006 0.000 0.279 57 V C 0.268 176.401 176.094 0.065 0.000 1.029 57 V CA -0.542 61.792 62.300 0.056 0.000 0.870 57 V CB 1.397 33.256 31.823 0.059 0.000 0.984 57 V HN 0.703 nan 8.190 nan 0.000 0.451 58 I N 4.305 124.898 120.570 0.038 0.000 2.389 58 I HA 0.686 4.853 4.170 -0.006 0.000 0.288 58 I C 0.130 176.290 176.117 0.070 0.000 0.999 58 I CA -0.512 60.848 61.300 0.101 0.000 1.129 58 I CB 1.808 39.850 38.000 0.071 0.000 1.288 58 I HN 0.667 nan 8.210 nan 0.000 0.444 59 A N 9.354 132.286 122.820 0.187 0.000 2.483 59 A HA 0.709 5.026 4.320 -0.006 0.000 0.308 59 A C -2.761 175.057 177.584 0.390 0.000 1.291 59 A CA -1.359 50.803 52.037 0.209 0.000 0.774 59 A CB 0.707 19.831 19.000 0.208 0.000 1.134 59 A HN 0.361 nan 8.150 nan 0.000 0.471 60 P HA 0.416 nan 4.420 nan 0.000 0.287 60 P C -1.250 176.312 177.300 0.438 0.000 1.279 60 P CA -0.374 62.932 63.100 0.343 0.000 0.867 60 P CB 1.609 33.389 31.700 0.133 0.000 1.127 61 D N 2.479 123.160 120.400 0.469 0.000 2.316 61 D HA 0.222 4.859 4.640 -0.006 0.000 0.245 61 D C 0.641 177.308 176.300 0.612 0.000 1.171 61 D CA 0.011 54.348 54.000 0.563 0.000 0.856 61 D CB 0.351 41.398 40.800 0.412 0.000 1.090 61 D HN 0.160 nan 8.370 nan 0.000 0.476 62 M N 1.255 121.303 119.600 0.748 0.000 2.252 62 M HA 0.008 4.485 4.480 -0.006 0.000 0.333 62 M C 0.584 177.344 176.300 0.766 0.000 1.111 62 M CA -0.390 55.340 55.300 0.717 0.000 1.140 62 M CB 0.489 33.379 32.600 0.483 0.000 1.538 62 M HN 0.097 nan 8.290 nan 0.000 0.448 63 V N 3.849 124.147 119.914 0.640 0.000 2.584 63 V HA 0.290 4.406 4.120 -0.006 0.000 0.303 63 V C 1.202 177.584 176.094 0.480 0.000 1.035 63 V CA 2.002 64.456 62.300 0.256 0.000 1.172 63 V CB 0.097 31.743 31.823 -0.294 0.000 0.896 63 V HN 1.128 nan 8.190 nan 0.000 0.486 64 G N 4.795 113.671 108.800 0.127 0.000 2.218 64 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.216 64 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.216 64 G C -0.208 174.284 174.900 -0.680 0.000 0.994 64 G CA 0.140 45.046 45.100 -0.325 0.000 0.637 64 G HN 0.777 nan 8.290 nan 0.000 0.505 65 F N 0.197 120.104 119.950 -0.072 0.000 2.598 65 F HA 0.658 5.183 4.527 -0.004 0.000 0.327 65 F C 1.360 176.981 175.800 -0.299 0.000 1.057 65 F CA 0.287 58.171 58.000 -0.194 0.000 0.957 65 F CB 1.389 40.400 39.000 0.019 0.000 1.278 65 F HN 0.864 nan 8.300 nan 0.000 0.484 66 G N 0.912 109.554 108.800 -0.265 0.000 2.594 66 G HA2 -0.343 3.614 3.960 -0.006 0.000 0.297 66 G HA3 -0.343 3.614 3.960 -0.006 0.000 0.297 66 G C 0.031 174.627 174.900 -0.507 0.000 1.273 66 G CA 0.552 45.471 45.100 -0.302 0.000 0.974 66 G HN 0.550 nan 8.290 nan 0.000 0.552 67 F N 2.119 122.171 119.950 0.169 0.000 2.639 67 F HA 0.375 4.898 4.527 -0.006 0.000 0.300 67 F C 1.779 177.645 175.800 0.111 0.000 1.109 67 F CA 0.492 58.588 58.000 0.161 0.000 1.335 67 F CB 0.361 39.470 39.000 0.182 0.000 1.014 67 F HN 0.299 nan 8.300 nan 0.000 0.537 68 T N 0.217 114.891 114.554 0.201 0.000 2.899 68 T HA 0.081 4.427 4.350 -0.006 0.000 0.295 68 T C -0.072 174.672 174.700 0.073 0.000 1.033 68 T CA -0.426 61.781 62.100 0.178 0.000 1.084 68 T CB 0.505 69.515 68.868 0.237 0.000 0.979 68 T HN -0.087 nan 8.240 nan 0.000 0.532 69 D N 1.632 122.060 120.400 0.047 0.000 2.449 69 D HA 0.099 4.736 4.640 -0.006 0.000 0.236 69 D C 0.355 176.603 176.300 -0.087 0.000 1.149 69 D CA 0.484 54.479 54.000 -0.009 0.000 0.878 69 D CB 0.459 41.248 40.800 -0.017 0.000 1.198 69 D HN 0.263 nan 8.370 nan 0.000 0.446 70 R N 2.632 123.084 120.500 -0.080 0.000 2.423 70 R HA 0.298 4.635 4.340 -0.006 0.000 0.293 70 R C -2.169 174.068 176.300 -0.104 0.000 1.196 70 R CA -1.538 54.503 56.100 -0.098 0.000 1.262 70 R CB 0.836 31.105 30.300 -0.051 0.000 1.116 70 R HN 0.245 nan 8.270 nan 0.000 0.566 71 P HA -0.127 nan 4.420 nan 0.000 0.264 71 P C -0.372 176.902 177.300 -0.043 0.000 1.183 71 P CA -0.003 63.033 63.100 -0.107 0.000 0.763 71 P CB 0.592 32.218 31.700 -0.123 0.000 0.807 72 E N 2.815 123.000 120.200 -0.026 0.000 2.384 72 E HA -0.061 4.286 4.350 -0.006 0.000 0.266 72 E C 0.009 176.589 176.600 -0.033 0.000 1.012 72 E CA 0.003 56.389 56.400 -0.024 0.000 0.901 72 E CB -0.377 29.312 29.700 -0.019 0.000 0.967 72 E HN 0.433 nan 8.360 nan 0.000 0.435 73 N N 1.755 120.424 118.700 -0.052 0.000 2.708 73 N HA -0.313 4.423 4.740 -0.006 0.000 0.251 73 N C -0.926 174.498 175.510 -0.143 0.000 1.123 73 N CA 0.303 53.300 53.050 -0.089 0.000 0.739 73 N CB -1.206 37.236 38.487 -0.075 0.000 1.113 73 N HN 0.493 nan 8.380 nan 0.000 0.561 74 Y N 2.115 122.227 120.300 -0.314 0.000 2.497 74 Y HA 0.104 4.650 4.550 -0.006 0.000 0.334 74 Y C 0.442 175.972 175.900 -0.616 0.000 1.199 74 Y CA 0.128 57.944 58.100 -0.473 0.000 1.425 74 Y CB 0.488 38.577 38.460 -0.618 0.000 1.291 74 Y HN 0.030 nan 8.280 nan 0.000 0.562 75 N N 6.451 124.435 118.700 -1.193 0.000 2.546 75 N HA 0.057 4.793 4.740 -0.006 0.000 0.238 75 N C -1.673 173.198 175.510 -1.065 0.000 0.984 75 N CA -0.376 52.143 53.050 -0.885 0.000 0.935 75 N CB 0.474 38.609 38.487 -0.587 0.000 1.122 75 N HN 0.523 nan 8.380 nan 0.000 0.510 76 Y N 1.509 121.440 120.300 -0.616 0.000 2.465 76 Y HA 0.077 4.625 4.550 -0.004 0.000 0.331 76 Y C 1.257 176.670 175.900 -0.812 0.000 1.102 76 Y CA -0.150 57.470 58.100 -0.800 0.000 1.358 76 Y CB 0.462 38.518 38.460 -0.672 0.000 1.213 76 Y HN 0.395 nan 8.280 nan 0.000 0.525 77 S N 1.572 116.802 115.700 -0.783 0.000 2.588 77 S HA 0.327 4.794 4.470 -0.006 0.000 0.269 77 S C 0.431 175.039 174.600 0.013 0.000 1.157 77 S CA -1.204 56.827 58.200 -0.282 0.000 0.824 77 S CB 1.819 64.922 63.200 -0.162 0.000 1.126 77 S HN 0.654 nan 8.310 nan 0.000 0.464 78 K N 0.560 121.174 120.400 0.357 0.000 2.032 78 K HA -0.183 4.133 4.320 -0.006 0.000 0.209 78 K C 0.975 177.781 176.600 0.344 0.000 1.048 78 K CA 2.264 58.854 56.287 0.504 0.000 0.927 78 K CB -0.487 32.244 32.500 0.385 0.000 0.712 78 K HN 0.672 nan 8.250 nan 0.000 0.441 79 D N 0.049 120.571 120.400 0.202 0.000 2.144 79 D HA -0.100 4.537 4.640 -0.006 0.000 0.199 79 D C 1.989 178.376 176.300 0.144 0.000 0.984 79 D CA 1.097 55.193 54.000 0.159 0.000 0.834 79 D CB -0.062 40.796 40.800 0.097 0.000 0.955 79 D HN 0.189 nan 8.370 nan 0.000 0.465 80 S N -0.052 115.675 115.700 0.045 0.000 2.383 80 S HA -0.107 4.359 4.470 -0.006 0.000 0.227 80 S C 1.707 176.422 174.600 0.193 0.000 1.026 80 S CA 0.385 58.590 58.200 0.008 0.000 0.981 80 S CB -0.043 63.005 63.200 -0.253 0.000 0.818 80 S HN 0.388 nan 8.310 nan 0.000 0.472 81 W N 1.395 122.865 121.300 0.283 0.000 2.388 81 W HA 0.035 4.693 4.660 -0.003 0.000 0.294 81 W C 2.167 178.822 176.519 0.226 0.000 1.212 81 W CA 0.130 57.666 57.345 0.319 0.000 1.271 81 W CB -1.130 28.528 29.460 0.330 0.000 1.126 81 W HN 0.114 nan 8.180 nan 0.000 0.535 82 V N 0.623 120.773 119.914 0.392 0.000 2.343 82 V HA -0.276 3.841 4.120 -0.006 0.000 0.247 82 V C 1.973 178.187 176.094 0.200 0.000 1.051 82 V CA 2.123 64.580 62.300 0.261 0.000 1.036 82 V CB -0.809 31.175 31.823 0.267 0.000 0.654 82 V HN -0.039 nan 8.190 nan 0.000 0.451 83 D N -1.199 119.334 120.400 0.221 0.000 2.149 83 D HA -0.191 4.445 4.640 -0.006 0.000 0.198 83 D C 2.008 178.418 176.300 0.182 0.000 0.990 83 D CA 1.519 55.615 54.000 0.161 0.000 0.839 83 D CB -0.311 40.583 40.800 0.157 0.000 0.948 83 D HN 0.624 nan 8.370 nan 0.000 0.460 84 H N 0.225 119.386 119.070 0.151 0.000 2.326 84 H HA -0.029 4.524 4.556 -0.004 0.000 0.301 84 H C 2.370 177.745 175.328 0.078 0.000 1.081 84 H CA 0.692 56.827 56.048 0.145 0.000 1.334 84 H CB 0.080 30.003 29.762 0.268 0.000 1.385 84 H HN 0.056 nan 8.280 nan 0.000 0.504 85 I N 0.884 121.491 120.570 0.062 0.000 2.163 85 I HA -0.301 3.866 4.170 -0.006 0.000 0.243 85 I C 2.293 178.334 176.117 -0.126 0.000 1.085 85 I CA 0.791 62.043 61.300 -0.079 0.000 1.347 85 I CB -0.166 37.820 38.000 -0.024 0.000 1.044 85 I HN 0.349 nan 8.210 nan 0.000 0.408 86 I N 0.942 121.425 120.570 -0.146 0.000 2.286 86 I HA -0.182 3.985 4.170 -0.006 0.000 0.248 86 I C 2.692 178.709 176.117 -0.167 0.000 1.115 86 I CA 1.720 62.864 61.300 -0.260 0.000 1.392 86 I CB -1.945 35.734 38.000 -0.534 0.000 1.065 86 I HN 0.251 nan 8.210 nan 0.000 0.418 87 G N 1.017 109.766 108.800 -0.085 0.000 2.422 87 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.218 87 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.218 87 G C 1.819 176.669 174.900 -0.084 0.000 1.146 87 G CA 0.425 45.501 45.100 -0.040 0.000 0.769 87 G HN 0.347 nan 8.290 nan 0.000 0.547 88 I N 0.275 120.758 120.570 -0.145 0.000 2.252 88 I HA -0.160 4.007 4.170 -0.006 0.000 0.245 88 I C 2.933 178.940 176.117 -0.183 0.000 1.102 88 I CA 1.019 62.191 61.300 -0.212 0.000 1.385 88 I CB -0.195 37.631 38.000 -0.289 0.000 1.064 88 I HN 0.163 nan 8.210 nan 0.000 0.414 89 M N 0.160 119.666 119.600 -0.156 0.000 2.117 89 M HA -0.218 4.259 4.480 -0.006 0.000 0.262 89 M C 1.822 178.056 176.300 -0.111 0.000 1.065 89 M CA 1.693 56.914 55.300 -0.132 0.000 1.114 89 M CB -0.532 31.989 32.600 -0.132 0.000 1.361 89 M HN 0.165 nan 8.290 nan 0.000 0.408 90 D N 0.699 121.036 120.400 -0.106 0.000 2.097 90 D HA -0.107 4.529 4.640 -0.006 0.000 0.195 90 D C 2.016 178.275 176.300 -0.069 0.000 0.989 90 D CA 1.726 55.680 54.000 -0.077 0.000 0.827 90 D CB -0.308 40.453 40.800 -0.066 0.000 0.966 90 D HN 0.339 nan 8.370 nan 0.000 0.456 91 A N 0.294 123.065 122.820 -0.082 0.000 1.978 91 A HA -0.105 4.212 4.320 -0.006 0.000 0.220 91 A C 2.105 179.640 177.584 -0.082 0.000 1.170 91 A CA 0.957 52.946 52.037 -0.080 0.000 0.636 91 A CB -0.537 18.400 19.000 -0.105 0.000 0.810 91 A HN 0.266 nan 8.150 nan 0.000 0.448 92 L N -1.238 119.925 121.223 -0.100 0.000 2.628 92 L HA 0.138 4.475 4.340 -0.006 0.000 0.229 92 L C 0.637 177.477 176.870 -0.050 0.000 1.137 92 L CA -0.008 54.787 54.840 -0.075 0.000 0.909 92 L CB 0.097 42.098 42.059 -0.097 0.000 1.137 92 L HN 0.336 nan 8.230 nan 0.000 0.470 93 E N 1.462 121.632 120.200 -0.051 0.000 2.476 93 E HA -0.238 4.109 4.350 -0.006 0.000 0.251 93 E C -0.192 176.380 176.600 -0.046 0.000 1.130 93 E CA 0.501 56.876 56.400 -0.041 0.000 0.736 93 E CB -1.108 28.575 29.700 -0.027 0.000 1.298 93 E HN 0.468 nan 8.360 nan 0.000 0.400 94 I N 1.259 121.793 120.570 -0.061 0.000 2.287 94 I HA 0.060 4.226 4.170 -0.006 0.000 0.290 94 I C 1.649 177.724 176.117 -0.070 0.000 1.069 94 I CA -0.147 61.112 61.300 -0.068 0.000 1.237 94 I CB 0.639 38.590 38.000 -0.081 0.000 1.418 94 I HN 0.042 nan 8.210 nan 0.000 0.481 95 E N 4.609 124.773 120.200 -0.060 0.000 2.107 95 E HA -0.035 4.312 4.350 -0.006 0.000 0.191 95 E C 0.578 177.145 176.600 -0.056 0.000 0.982 95 E CA 0.864 57.234 56.400 -0.050 0.000 0.809 95 E CB 0.407 30.084 29.700 -0.038 0.000 0.756 95 E HN 0.429 nan 8.360 nan 0.000 0.459 96 K N -0.422 119.930 120.400 -0.080 0.000 2.523 96 K HA 0.605 4.921 4.320 -0.006 0.000 0.257 96 K C -1.985 174.519 176.600 -0.160 0.000 0.932 96 K CA -0.472 55.757 56.287 -0.097 0.000 0.812 96 K CB 2.143 34.591 32.500 -0.087 0.000 1.326 96 K HN 0.030 nan 8.250 nan 0.000 0.433 97 A N 2.220 124.930 122.820 -0.183 0.000 2.610 97 A HA 0.520 4.837 4.320 -0.006 0.000 0.291 97 A C -1.686 175.734 177.584 -0.274 0.000 1.086 97 A CA -0.814 51.055 52.037 -0.280 0.000 0.677 97 A CB 0.859 19.742 19.000 -0.194 0.000 1.278 97 A HN 0.735 nan 8.150 nan 0.000 0.414 98 H N -0.066 118.822 119.070 -0.303 0.000 2.551 98 H HA 0.623 5.175 4.556 -0.006 0.000 0.358 98 H C -0.568 174.624 175.328 -0.226 0.000 1.151 98 H CA 0.001 55.829 56.048 -0.368 0.000 1.374 98 H CB 0.909 30.075 29.762 -0.994 0.000 1.473 98 H HN 0.487 nan 8.280 nan 0.000 0.574 99 I N 1.614 122.224 120.570 0.066 0.000 2.533 99 I HA 0.152 4.318 4.170 -0.006 0.000 0.290 99 I C -0.602 175.591 176.117 0.125 0.000 1.056 99 I CA -0.856 60.471 61.300 0.046 0.000 1.057 99 I CB 2.390 40.410 38.000 0.034 0.000 1.240 99 I HN 0.091 nan 8.210 nan 0.000 0.423 100 V N 4.558 124.509 119.914 0.062 0.000 2.334 100 V HA 0.566 4.683 4.120 -0.006 0.000 0.281 100 V C 0.428 176.577 176.094 0.091 0.000 1.016 100 V CA -0.440 61.914 62.300 0.091 0.000 0.832 100 V CB 1.423 33.233 31.823 -0.022 0.000 0.999 100 V HN 0.903 nan 8.190 nan 0.000 0.439 101 G N 2.931 111.824 108.800 0.155 0.000 2.437 101 G HA2 0.427 4.384 3.960 -0.006 0.000 0.315 101 G HA3 0.427 4.384 3.960 -0.006 0.000 0.315 101 G C -0.587 174.441 174.900 0.214 0.000 1.210 101 G CA -0.540 44.653 45.100 0.155 0.000 0.943 101 G HN 0.601 nan 8.290 nan 0.000 0.471 102 N N 2.033 120.899 118.700 0.277 0.000 2.426 102 N HA 0.523 5.260 4.740 -0.006 0.000 0.257 102 N C 0.972 176.553 175.510 0.118 0.000 1.002 102 N CA 0.859 53.998 53.050 0.149 0.000 0.942 102 N CB 1.241 39.694 38.487 -0.056 0.000 1.112 102 N HN 1.010 nan 8.380 nan 0.000 0.499 103 A N 3.697 126.573 122.820 0.093 0.000 5.175 103 A HA -0.380 3.937 4.320 -0.006 0.000 0.332 103 A C 1.502 179.241 177.584 0.260 0.000 1.800 103 A CA 1.776 53.922 52.037 0.182 0.000 0.707 103 A CB -2.020 17.134 19.000 0.257 0.000 1.405 103 A HN 0.929 nan 8.150 nan 0.000 0.388 104 F N 1.802 121.852 119.950 0.168 0.000 2.087 104 F HA -0.004 4.519 4.527 -0.006 0.000 0.299 104 F C 2.273 178.111 175.800 0.064 0.000 1.100 104 F CA 2.968 61.053 58.000 0.143 0.000 1.226 104 F CB -0.989 38.082 39.000 0.118 0.000 0.983 104 F HN 0.728 nan 8.300 nan 0.000 0.479 105 G N -0.497 108.225 108.800 -0.130 0.000 2.470 105 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.220 105 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.220 105 G C 1.856 176.691 174.900 -0.108 0.000 1.121 105 G CA 0.620 45.557 45.100 -0.272 0.000 0.766 105 G HN 0.692 nan 8.290 nan 0.000 0.553 106 G N 0.720 109.528 108.800 0.014 0.000 2.403 106 G HA2 0.098 4.055 3.960 -0.006 0.000 0.216 106 G HA3 0.098 4.055 3.960 -0.006 0.000 0.216 106 G C 1.725 176.656 174.900 0.051 0.000 1.154 106 G CA 1.208 46.345 45.100 0.061 0.000 0.784 106 G HN 0.509 nan 8.290 nan 0.000 0.538 107 G N 0.923 109.752 108.800 0.049 0.000 2.408 107 G HA2 -0.121 3.836 3.960 -0.006 0.000 0.217 107 G HA3 -0.121 3.836 3.960 -0.006 0.000 0.217 107 G C 1.776 176.696 174.900 0.034 0.000 1.150 107 G CA 0.620 45.770 45.100 0.084 0.000 0.776 107 G HN 0.413 nan 8.290 nan 0.000 0.542 108 L N 0.558 121.724 121.223 -0.096 0.000 2.093 108 L HA -0.025 4.312 4.340 -0.006 0.000 0.208 108 L C 3.395 180.269 176.870 0.007 0.000 1.085 108 L CA 0.894 55.690 54.840 -0.073 0.000 0.755 108 L CB -0.446 41.456 42.059 -0.262 0.000 0.904 108 L HN 0.309 nan 8.230 nan 0.000 0.435 109 A N 0.624 123.444 122.820 -0.001 0.000 1.877 109 A HA -0.186 4.131 4.320 -0.006 0.000 0.216 109 A C 2.213 179.840 177.584 0.072 0.000 1.186 109 A CA 1.522 53.583 52.037 0.040 0.000 0.620 109 A CB -0.639 18.392 19.000 0.051 0.000 0.822 109 A HN 0.320 nan 8.150 nan 0.000 0.443 110 I N -0.192 120.425 120.570 0.078 0.000 2.163 110 I HA -0.307 3.859 4.170 -0.006 0.000 0.243 110 I C 2.970 179.146 176.117 0.098 0.000 1.085 110 I CA 1.183 62.537 61.300 0.090 0.000 1.347 110 I CB -0.358 37.699 38.000 0.094 0.000 1.044 110 I HN 0.363 nan 8.210 nan 0.000 0.408 111 A N 0.145 123.030 122.820 0.108 0.000 1.933 111 A HA -0.192 4.125 4.320 -0.006 0.000 0.218 111 A C 2.361 180.033 177.584 0.147 0.000 1.175 111 A CA 2.372 54.485 52.037 0.126 0.000 0.628 111 A CB -0.996 18.094 19.000 0.150 0.000 0.814 111 A HN 0.409 nan 8.150 nan 0.000 0.444 112 T N 0.112 114.756 114.554 0.150 0.000 2.812 112 T HA 0.063 4.410 4.350 -0.006 0.000 0.264 112 T C 2.197 177.014 174.700 0.194 0.000 1.042 112 T CA 1.309 63.529 62.100 0.199 0.000 1.140 112 T CB -0.360 68.584 68.868 0.127 0.000 0.870 112 T HN 0.574 nan 8.240 nan 0.000 0.445 113 A N 0.919 123.818 122.820 0.131 0.000 2.015 113 A HA 0.090 4.407 4.320 -0.006 0.000 0.219 113 A C 2.218 179.857 177.584 0.092 0.000 1.163 113 A CA 1.005 53.108 52.037 0.110 0.000 0.646 113 A CB -0.663 18.393 19.000 0.093 0.000 0.806 113 A HN 0.467 nan 8.150 nan 0.000 0.448 114 L N -1.706 119.568 121.223 0.085 0.000 2.127 114 L HA -0.025 4.312 4.340 -0.006 0.000 0.203 114 L C 2.769 179.641 176.870 0.004 0.000 1.080 114 L CA 0.944 55.814 54.840 0.049 0.000 0.768 114 L CB -0.296 41.796 42.059 0.054 0.000 0.924 114 L HN 0.284 nan 8.230 nan 0.000 0.444 115 R N -1.213 119.285 120.500 -0.002 0.000 2.161 115 R HA -0.008 4.329 4.340 -0.006 0.000 0.213 115 R C 0.006 176.025 176.300 -0.467 0.000 1.055 115 R CA 0.727 56.702 56.100 -0.210 0.000 0.996 115 R CB 0.278 30.465 30.300 -0.188 0.000 0.901 115 R HN 0.230 nan 8.270 nan 0.000 0.456 116 Y N -0.048 120.272 120.300 0.034 0.000 2.473 116 Y HA 0.112 4.658 4.550 -0.006 0.000 0.345 116 Y C 1.215 177.127 175.900 0.021 0.000 0.932 116 Y CA -0.645 57.470 58.100 0.025 0.000 1.124 116 Y CB 0.718 39.192 38.460 0.023 0.000 1.162 116 Y HN 0.010 nan 8.280 nan 0.000 0.629 117 S N -0.988 114.769 115.700 0.095 0.000 2.380 117 S HA -0.238 4.229 4.470 -0.006 0.000 0.229 117 S C 1.501 176.144 174.600 0.072 0.000 1.043 117 S CA 1.787 60.032 58.200 0.074 0.000 1.038 117 S CB 0.031 63.255 63.200 0.042 0.000 0.872 117 S HN 0.435 nan 8.310 nan 0.000 0.456 118 E N 0.974 121.218 120.200 0.072 0.000 2.418 118 E HA 0.051 4.398 4.350 -0.006 0.000 0.197 118 E C 1.794 178.423 176.600 0.049 0.000 1.026 118 E CA 0.352 56.784 56.400 0.053 0.000 0.862 118 E CB -0.205 29.524 29.700 0.048 0.000 0.799 118 E HN 0.527 nan 8.360 nan 0.000 0.518 119 R N 0.150 120.695 120.500 0.075 0.000 2.290 119 R HA 0.164 4.500 4.340 -0.006 0.000 0.197 119 R C 0.350 176.655 176.300 0.007 0.000 0.913 119 R CA 0.053 56.173 56.100 0.034 0.000 1.040 119 R CB 0.451 30.773 30.300 0.036 0.000 0.992 119 R HN -0.063 nan 8.270 nan 0.000 0.500 120 V N 1.590 121.524 119.914 0.034 0.000 2.417 120 V HA 0.151 4.268 4.120 -0.006 0.000 0.291 120 V C 0.516 176.629 176.094 0.032 0.000 1.024 120 V CA -0.635 61.682 62.300 0.029 0.000 0.861 120 V CB 2.422 34.283 31.823 0.064 0.000 0.985 120 V HN -0.023 nan 8.190 nan 0.000 0.436 121 D N 3.301 123.716 120.400 0.025 0.000 2.556 121 D HA 0.224 4.861 4.640 -0.006 0.000 0.260 121 D C 0.654 177.051 176.300 0.162 0.000 1.329 121 D CA 0.152 54.194 54.000 0.070 0.000 1.088 121 D CB 0.714 41.508 40.800 -0.010 0.000 0.925 121 D HN 0.429 nan 8.370 nan 0.000 0.247 122 R N -0.094 120.596 120.500 0.317 0.000 2.536 122 R HA 0.551 4.888 4.340 -0.006 0.000 0.279 122 R C -0.179 176.296 176.300 0.292 0.000 1.001 122 R CA -0.345 55.867 56.100 0.186 0.000 1.027 122 R CB 1.842 32.029 30.300 -0.188 0.000 1.096 122 R HN 0.325 nan 8.270 nan 0.000 0.502 123 M N 1.423 121.243 119.600 0.367 0.000 2.530 123 M HA 0.411 4.887 4.480 -0.006 0.000 0.307 123 M C -1.149 175.324 176.300 0.289 0.000 1.161 123 M CA -1.038 54.443 55.300 0.302 0.000 0.903 123 M CB 2.684 35.393 32.600 0.182 0.000 1.711 123 M HN 0.215 nan 8.290 nan 0.000 0.451 124 V N 4.324 124.359 119.914 0.202 0.000 2.483 124 V HA 0.520 4.636 4.120 -0.006 0.000 0.297 124 V C -0.794 175.356 176.094 0.094 0.000 1.027 124 V CA -0.592 61.738 62.300 0.049 0.000 0.855 124 V CB 1.901 33.731 31.823 0.012 0.000 0.995 124 V HN 0.690 nan 8.190 nan 0.000 0.424 125 L N 5.998 127.258 121.223 0.061 0.000 2.319 125 L HA 0.655 4.992 4.340 -0.006 0.000 0.281 125 L C -0.529 176.403 176.870 0.105 0.000 1.005 125 L CA -0.397 54.500 54.840 0.094 0.000 0.828 125 L CB 1.686 43.792 42.059 0.079 0.000 1.227 125 L HN 0.538 nan 8.230 nan 0.000 0.415 126 M N 2.241 121.917 119.600 0.126 0.000 2.167 126 M HA 0.400 4.876 4.480 -0.006 0.000 0.333 126 M C 0.989 177.281 176.300 -0.015 0.000 1.030 126 M CA -0.383 54.970 55.300 0.088 0.000 0.963 126 M CB 1.785 34.459 32.600 0.123 0.000 1.589 126 M HN 0.751 nan 8.290 nan 0.000 0.431 127 G N 2.445 111.172 108.800 -0.121 0.000 2.450 127 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.302 127 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.302 127 G C 0.252 175.160 174.900 0.014 0.000 0.957 127 G CA 0.443 45.373 45.100 -0.284 0.000 1.005 127 G HN 1.041 nan 8.290 nan 0.000 0.514 128 A N -0.450 122.423 122.820 0.088 0.000 2.407 128 A HA 0.792 5.108 4.320 -0.006 0.000 0.248 128 A C 1.036 178.730 177.584 0.183 0.000 1.082 128 A CA 0.694 52.811 52.037 0.134 0.000 0.785 128 A CB 0.555 19.629 19.000 0.123 0.000 1.020 128 A HN 2.054 nan 8.150 nan 0.000 0.489 129 A N 0.463 123.425 122.820 0.237 0.000 2.296 129 A HA 0.655 4.972 4.320 -0.006 0.000 0.264 129 A C 1.264 179.000 177.584 0.253 0.000 1.097 129 A CA 0.421 52.658 52.037 0.334 0.000 0.811 129 A CB 0.259 19.474 19.000 0.358 0.000 1.072 129 A HN 2.494 nan 8.150 nan 0.000 0.495 130 G N -1.539 107.420 108.800 0.264 0.000 3.110 130 G HA2 0.129 4.086 3.960 -0.006 0.000 0.205 130 G HA3 0.129 4.086 3.960 -0.006 0.000 0.205 130 G C 0.349 175.359 174.900 0.184 0.000 1.019 130 G CA 0.831 46.048 45.100 0.194 0.000 0.826 130 G HN 1.908 nan 8.290 nan 0.000 0.481 131 T N -1.514 113.181 114.554 0.235 0.000 2.924 131 T HA 0.676 5.023 4.350 -0.006 0.000 0.291 131 T C -0.056 174.770 174.700 0.210 0.000 1.045 131 T CA -0.716 61.505 62.100 0.201 0.000 1.015 131 T CB 2.039 71.022 68.868 0.191 0.000 1.103 131 T HN 0.176 nan 8.240 nan 0.000 0.496 132 R N 1.784 122.352 120.500 0.114 0.000 4.138 132 R HA 0.266 4.603 4.340 -0.006 0.000 0.206 132 R C -0.235 176.067 176.300 0.003 0.000 1.667 132 R CA -0.416 55.687 56.100 0.005 0.000 1.481 132 R CB -0.897 29.404 30.300 0.001 0.000 1.388 132 R HN 0.635 nan 8.270 nan 0.000 0.776 133 F N -1.224 118.744 119.950 0.031 0.000 2.410 133 F HA 0.251 4.775 4.527 -0.005 0.000 0.334 133 F C 0.342 176.143 175.800 0.001 0.000 1.134 133 F CA -1.312 56.693 58.000 0.008 0.000 1.227 133 F CB 0.471 39.471 39.000 -0.000 0.000 1.194 133 F HN 0.001 nan 8.300 nan 0.000 0.571 134 D N 1.921 122.398 120.400 0.127 0.000 2.425 134 D HA 0.056 4.693 4.640 -0.006 0.000 0.247 134 D C -0.047 176.292 176.300 0.065 0.000 1.147 134 D CA -0.019 53.998 54.000 0.029 0.000 0.879 134 D CB 1.744 42.574 40.800 0.050 0.000 1.179 134 D HN 0.591 nan 8.370 nan 0.000 0.456 135 V N 3.372 123.254 119.914 -0.054 0.000 2.720 135 V HA 0.006 4.123 4.120 -0.006 0.000 0.307 135 V C 0.464 176.587 176.094 0.049 0.000 1.071 135 V CA 0.528 62.816 62.300 -0.021 0.000 1.199 135 V CB 0.428 32.233 31.823 -0.030 0.000 0.900 135 V HN 0.749 nan 8.190 nan 0.000 0.494 136 T N 2.591 117.181 114.554 0.061 0.000 2.943 136 T HA 0.410 4.756 4.350 -0.006 0.000 0.284 136 T C 0.765 175.456 174.700 -0.016 0.000 1.015 136 T CA -0.001 62.109 62.100 0.017 0.000 1.042 136 T CB 1.569 70.426 68.868 -0.018 0.000 1.055 136 T HN 0.721 nan 8.240 nan 0.000 0.500 137 E N 1.483 121.674 120.200 -0.016 0.000 2.153 137 E HA 0.014 4.361 4.350 -0.006 0.000 0.194 137 E C 2.143 178.728 176.600 -0.025 0.000 0.988 137 E CA 1.929 58.325 56.400 -0.007 0.000 0.811 137 E CB -1.071 28.628 29.700 -0.002 0.000 0.746 137 E HN 0.878 nan 8.360 nan 0.000 0.466 138 G N 0.727 109.485 108.800 -0.069 0.000 2.421 138 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.216 138 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.216 138 G C 1.491 176.306 174.900 -0.141 0.000 1.171 138 G CA 0.949 45.983 45.100 -0.111 0.000 0.775 138 G HN 0.375 nan 8.290 nan 0.000 0.543 139 L N 0.957 122.062 121.223 -0.197 0.000 2.056 139 L HA 0.068 4.405 4.340 -0.006 0.000 0.207 139 L C 2.157 178.922 176.870 -0.175 0.000 1.078 139 L CA 1.861 56.507 54.840 -0.323 0.000 0.749 139 L CB -0.798 41.023 42.059 -0.396 0.000 0.901 139 L HN 0.282 nan 8.230 nan 0.000 0.433 140 N N -0.831 117.851 118.700 -0.031 0.000 2.309 140 N HA -0.159 4.577 4.740 -0.006 0.000 0.182 140 N C 1.691 177.296 175.510 0.158 0.000 1.018 140 N CA 0.975 54.088 53.050 0.105 0.000 0.876 140 N CB 0.167 38.711 38.487 0.096 0.000 0.972 140 N HN 0.513 nan 8.380 nan 0.000 0.434 141 A N 0.461 123.347 122.820 0.110 0.000 1.897 141 A HA -0.029 4.288 4.320 -0.006 0.000 0.215 141 A C 2.372 180.108 177.584 0.252 0.000 1.181 141 A CA 0.839 52.971 52.037 0.158 0.000 0.620 141 A CB -0.574 18.489 19.000 0.105 0.000 0.821 141 A HN 0.138 nan 8.150 nan 0.000 0.443 142 V N -1.829 118.210 119.914 0.209 0.000 2.270 142 V HA -0.237 3.880 4.120 -0.006 0.000 0.245 142 V C 2.346 178.820 176.094 0.633 0.000 1.043 142 V CA 1.679 64.168 62.300 0.315 0.000 1.014 142 V CB -0.944 30.999 31.823 0.199 0.000 0.645 142 V HN 0.777 nan 8.190 nan 0.000 0.447 143 W N 0.689 122.197 121.300 0.346 0.000 2.465 143 W HA 0.112 4.770 4.660 -0.003 0.000 0.268 143 W C 2.258 178.931 176.519 0.257 0.000 1.242 143 W CA 1.010 58.540 57.345 0.310 0.000 1.248 143 W CB -1.095 28.457 29.460 0.154 0.000 1.118 143 W HN 0.348 nan 8.180 nan 0.000 0.587 144 G N -1.666 107.426 108.800 0.486 0.000 3.284 144 G HA2 -0.064 3.893 3.960 -0.006 0.000 0.236 144 G HA3 -0.064 3.893 3.960 -0.006 0.000 0.236 144 G C -0.157 174.959 174.900 0.360 0.000 1.158 144 G CA -0.473 44.834 45.100 0.344 0.000 0.774 144 G HN 0.111 nan 8.290 nan 0.000 0.545 145 Y N 2.934 123.452 120.300 0.364 0.000 2.702 145 Y HA 0.324 4.870 4.550 -0.006 0.000 0.336 145 Y C 0.553 176.610 175.900 0.262 0.000 1.235 145 Y CA 0.278 58.556 58.100 0.297 0.000 1.492 145 Y CB 0.736 39.384 38.460 0.314 0.000 1.308 145 Y HN 0.065 nan 8.280 nan 0.000 0.589 146 T N 5.060 119.310 114.554 -0.507 0.000 2.893 146 T HA 0.499 4.846 4.350 -0.006 0.000 0.293 146 T C -3.007 171.133 174.700 -0.934 0.000 1.027 146 T CA -2.558 59.284 62.100 -0.430 0.000 0.988 146 T CB 1.788 70.565 68.868 -0.153 0.000 1.043 146 T HN 0.398 nan 8.240 nan 0.000 0.461 147 P HA 0.326 nan 4.420 nan 0.000 0.262 147 P C -0.472 176.871 177.300 0.071 0.000 1.182 147 P CA 0.441 63.462 63.100 -0.131 0.000 0.761 147 P CB 0.366 32.148 31.700 0.137 0.000 0.795 148 S N 1.874 117.694 115.700 0.201 0.000 2.715 148 S HA 0.121 4.588 4.470 -0.006 0.000 0.290 148 S C 0.686 175.183 174.600 -0.172 0.000 1.008 148 S CA -0.761 57.371 58.200 -0.114 0.000 0.850 148 S CB -0.319 62.820 63.200 -0.102 0.000 1.059 148 S HN 0.348 nan 8.310 nan 0.000 0.455 149 I N -0.691 119.592 120.570 -0.479 0.000 2.361 149 I HA 0.022 4.188 4.170 -0.006 0.000 0.251 149 I C 2.108 178.180 176.117 -0.075 0.000 1.133 149 I CA 1.958 63.103 61.300 -0.258 0.000 1.413 149 I CB -0.454 37.372 38.000 -0.290 0.000 1.073 149 I HN 0.818 nan 8.210 nan 0.000 0.424 150 E N 2.135 122.288 120.200 -0.078 0.000 2.107 150 E HA -0.179 4.168 4.350 -0.006 0.000 0.191 150 E C 1.936 178.551 176.600 0.025 0.000 0.982 150 E CA 1.425 57.809 56.400 -0.027 0.000 0.809 150 E CB -0.116 29.561 29.700 -0.038 0.000 0.756 150 E HN 0.462 nan 8.360 nan 0.000 0.459 151 N N -0.153 118.578 118.700 0.051 0.000 2.188 151 N HA -0.132 4.605 4.740 -0.006 0.000 0.184 151 N C 1.549 177.221 175.510 0.271 0.000 1.018 151 N CA 1.311 54.438 53.050 0.128 0.000 0.858 151 N CB -0.293 38.211 38.487 0.028 0.000 0.989 151 N HN 0.255 nan 8.380 nan 0.000 0.426 152 M N 1.111 120.899 119.600 0.315 0.000 2.200 152 M HA 0.001 4.478 4.480 -0.006 0.000 0.265 152 M C 1.957 178.290 176.300 0.054 0.000 1.066 152 M CA 1.275 56.702 55.300 0.211 0.000 1.127 152 M CB -0.231 32.492 32.600 0.205 0.000 1.379 152 M HN -0.002 nan 8.290 nan 0.000 0.420 153 R N -0.371 120.155 120.500 0.044 0.000 2.096 153 R HA -0.207 4.129 4.340 -0.006 0.000 0.235 153 R C 2.044 178.347 176.300 0.006 0.000 1.127 153 R CA 2.015 58.118 56.100 0.005 0.000 0.968 153 R CB -0.549 29.750 30.300 -0.003 0.000 0.861 153 R HN 0.553 nan 8.270 nan 0.000 0.440 154 N N 0.326 119.046 118.700 0.032 0.000 2.120 154 N HA -0.127 4.609 4.740 -0.006 0.000 0.188 154 N C 1.761 177.294 175.510 0.037 0.000 1.024 154 N CA 1.390 54.461 53.050 0.035 0.000 0.852 154 N CB -0.120 38.400 38.487 0.055 0.000 1.003 154 N HN 0.244 nan 8.380 nan 0.000 0.424 155 L N 0.014 121.261 121.223 0.040 0.000 2.046 155 L HA -0.128 4.209 4.340 -0.006 0.000 0.208 155 L C 2.194 179.036 176.870 -0.046 0.000 1.077 155 L CA 0.885 55.730 54.840 0.009 0.000 0.747 155 L CB -0.567 41.438 42.059 -0.090 0.000 0.896 155 L HN 0.269 nan 8.230 nan 0.000 0.432 156 L N -0.487 120.666 121.223 -0.117 0.000 2.083 156 L HA -0.227 4.110 4.340 -0.006 0.000 0.209 156 L C 2.218 179.074 176.870 -0.023 0.000 1.083 156 L CA 1.000 55.760 54.840 -0.133 0.000 0.752 156 L CB -0.622 41.368 42.059 -0.116 0.000 0.899 156 L HN 0.287 nan 8.230 nan 0.000 0.433 157 D N 0.285 120.680 120.400 -0.009 0.000 2.144 157 D HA -0.132 4.505 4.640 -0.006 0.000 0.200 157 D C 2.292 178.600 176.300 0.012 0.000 0.978 157 D CA 1.211 55.208 54.000 -0.005 0.000 0.833 157 D CB -0.007 40.785 40.800 -0.012 0.000 0.961 157 D HN 0.327 nan 8.370 nan 0.000 0.470 158 I N -0.064 120.530 120.570 0.040 0.000 2.315 158 I HA -0.247 3.920 4.170 -0.006 0.000 0.248 158 I C 1.951 178.070 176.117 0.004 0.000 1.117 158 I CA 0.716 62.029 61.300 0.021 0.000 1.404 158 I CB -0.076 37.947 38.000 0.038 0.000 1.071 158 I HN -0.113 nan 8.210 nan 0.000 0.419 159 F N 1.006 120.839 119.950 -0.196 0.000 2.234 159 F HA 0.131 4.654 4.527 -0.006 0.000 0.296 159 F C 1.646 177.372 175.800 -0.124 0.000 1.089 159 F CA 0.225 58.082 58.000 -0.238 0.000 1.343 159 F CB -0.467 38.268 39.000 -0.442 0.000 1.040 159 F HN -0.117 nan 8.300 nan 0.000 0.498 160 A N -1.269 121.610 122.820 0.098 0.000 2.316 160 A HA 0.266 4.582 4.320 -0.006 0.000 0.284 160 A C 0.387 178.011 177.584 0.067 0.000 1.115 160 A CA -0.413 51.669 52.037 0.075 0.000 0.812 160 A CB 0.075 19.097 19.000 0.037 0.000 1.064 160 A HN 0.419 nan 8.150 nan 0.000 0.489 161 Y N 1.156 121.457 120.300 0.001 0.000 2.262 161 Y HA 0.097 4.644 4.550 -0.006 0.000 0.295 161 Y C 0.549 176.448 175.900 -0.002 0.000 1.121 161 Y CA 1.262 59.360 58.100 -0.003 0.000 1.144 161 Y CB 0.382 38.843 38.460 0.002 0.000 1.043 161 Y HN 0.547 nan 8.280 nan 0.000 0.528 162 D N 1.046 121.374 120.400 -0.120 0.000 2.441 162 D HA 0.144 4.781 4.640 -0.006 0.000 0.221 162 D C 0.632 176.869 176.300 -0.104 0.000 1.156 162 D CA -0.067 53.826 54.000 -0.179 0.000 0.896 162 D CB 0.522 41.333 40.800 0.017 0.000 1.028 162 D HN 0.332 nan 8.370 nan 0.000 0.509 163 R N 1.315 121.730 120.500 -0.141 0.000 2.241 163 R HA -0.100 4.237 4.340 -0.006 0.000 0.224 163 R C 1.981 178.247 176.300 -0.056 0.000 1.101 163 R CA 0.962 57.012 56.100 -0.083 0.000 0.995 163 R CB -0.009 30.239 30.300 -0.088 0.000 0.870 163 R HN 0.423 nan 8.270 nan 0.000 0.463 164 S N 0.727 116.394 115.700 -0.055 0.000 2.469 164 S HA -0.076 4.390 4.470 -0.006 0.000 0.238 164 S C 1.861 176.448 174.600 -0.021 0.000 0.998 164 S CA 0.791 58.971 58.200 -0.034 0.000 0.957 164 S CB -0.247 62.936 63.200 -0.028 0.000 0.764 164 S HN 0.287 nan 8.310 nan 0.000 0.514 165 L N 1.182 122.394 121.223 -0.017 0.000 2.395 165 L HA 0.166 4.502 4.340 -0.006 0.000 0.218 165 L C 0.294 177.156 176.870 -0.012 0.000 1.130 165 L CA 0.122 54.958 54.840 -0.007 0.000 0.826 165 L CB -0.263 41.799 42.059 0.005 0.000 0.941 165 L HN 0.200 nan 8.230 nan 0.000 0.451 166 V N 1.208 121.110 119.914 -0.020 0.000 2.313 166 V HA 0.088 4.205 4.120 -0.006 0.000 0.252 166 V C 0.684 176.766 176.094 -0.020 0.000 1.112 166 V CA -0.242 62.044 62.300 -0.023 0.000 0.984 166 V CB -0.045 31.761 31.823 -0.028 0.000 1.157 166 V HN 0.327 nan 8.190 nan 0.000 0.493 167 T N -0.346 114.199 114.554 -0.015 0.000 2.936 167 T HA 0.310 4.657 4.350 -0.006 0.000 0.282 167 T C 0.806 175.500 174.700 -0.011 0.000 1.003 167 T CA -0.759 61.334 62.100 -0.012 0.000 1.005 167 T CB 1.716 70.579 68.868 -0.008 0.000 1.097 167 T HN 0.417 nan 8.240 nan 0.000 0.532 168 D N 0.108 120.501 120.400 -0.011 0.000 2.144 168 D HA -0.102 4.534 4.640 -0.006 0.000 0.199 168 D C 1.813 178.111 176.300 -0.002 0.000 0.984 168 D CA 1.278 55.272 54.000 -0.011 0.000 0.834 168 D CB -0.056 40.736 40.800 -0.013 0.000 0.955 168 D HN 0.769 nan 8.370 nan 0.000 0.465 169 E N 0.887 121.088 120.200 0.001 0.000 2.077 169 E HA -0.151 4.195 4.350 -0.006 0.000 0.193 169 E C 2.012 178.619 176.600 0.012 0.000 0.989 169 E CA 0.518 56.923 56.400 0.008 0.000 0.800 169 E CB -0.390 29.314 29.700 0.007 0.000 0.746 169 E HN 0.137 nan 8.360 nan 0.000 0.452 170 L N 0.231 121.457 121.223 0.004 0.000 2.046 170 L HA 0.012 4.349 4.340 -0.006 0.000 0.208 170 L C 2.206 179.078 176.870 0.004 0.000 1.077 170 L CA 2.237 57.078 54.840 0.001 0.000 0.747 170 L CB -1.068 40.985 42.059 -0.010 0.000 0.896 170 L HN 0.191 nan 8.230 nan 0.000 0.432 171 A N -0.443 122.379 122.820 0.004 0.000 1.902 171 A HA -0.253 4.063 4.320 -0.006 0.000 0.217 171 A C 2.558 180.180 177.584 0.065 0.000 1.181 171 A CA 1.849 53.896 52.037 0.017 0.000 0.623 171 A CB -0.672 18.329 19.000 0.002 0.000 0.818 171 A HN 0.504 nan 8.150 nan 0.000 0.443 172 R N -0.382 120.152 120.500 0.056 0.000 2.073 172 R HA -0.069 4.267 4.340 -0.006 0.000 0.234 172 R C 2.037 178.417 176.300 0.133 0.000 1.134 172 R CA 1.582 57.743 56.100 0.102 0.000 0.952 172 R CB -0.400 29.934 30.300 0.057 0.000 0.850 172 R HN 0.539 nan 8.270 nan 0.000 0.433 173 L N 0.350 121.615 121.223 0.069 0.000 2.046 173 L HA -0.165 4.172 4.340 -0.006 0.000 0.208 173 L C 2.628 179.513 176.870 0.026 0.000 1.077 173 L CA 1.086 55.952 54.840 0.044 0.000 0.747 173 L CB -0.372 41.704 42.059 0.028 0.000 0.896 173 L HN 0.122 nan 8.230 nan 0.000 0.432 174 R N -0.749 119.764 120.500 0.021 0.000 2.115 174 R HA -0.156 4.180 4.340 -0.006 0.000 0.226 174 R C 2.021 178.317 176.300 -0.007 0.000 1.100 174 R CA 1.049 57.133 56.100 -0.025 0.000 0.980 174 R CB -1.082 29.176 30.300 -0.070 0.000 0.875 174 R HN 0.384 nan 8.270 nan 0.000 0.445 175 Y N 2.252 122.536 120.300 -0.027 0.000 2.145 175 Y HA -0.164 4.383 4.550 -0.005 0.000 0.286 175 Y C 1.835 177.737 175.900 0.004 0.000 1.145 175 Y CA 1.624 59.742 58.100 0.030 0.000 1.148 175 Y CB -0.176 38.312 38.460 0.047 0.000 0.981 175 Y HN 0.093 nan 8.280 nan 0.000 0.507 176 E N 0.203 120.305 120.200 -0.164 0.000 2.118 176 E HA -0.221 4.126 4.350 -0.006 0.000 0.195 176 E C 2.355 178.782 176.600 -0.290 0.000 0.992 176 E CA 1.030 57.267 56.400 -0.271 0.000 0.804 176 E CB -0.349 29.308 29.700 -0.070 0.000 0.741 176 E HN 0.609 nan 8.360 nan 0.000 0.458 177 A N 1.417 124.111 122.820 -0.210 0.000 1.933 177 A HA -0.194 4.123 4.320 -0.006 0.000 0.218 177 A C 2.311 179.679 177.584 -0.359 0.000 1.175 177 A CA 1.821 53.700 52.037 -0.262 0.000 0.628 177 A CB -0.572 18.347 19.000 -0.135 0.000 0.814 177 A HN 0.332 nan 8.150 nan 0.000 0.444 178 S N 0.344 115.893 115.700 -0.251 0.000 2.447 178 S HA -0.060 4.406 4.470 -0.006 0.000 0.233 178 S C 1.472 175.990 174.600 -0.138 0.000 1.006 178 S CA 1.069 59.180 58.200 -0.147 0.000 0.957 178 S CB -0.724 62.443 63.200 -0.054 0.000 0.773 178 S HN 0.893 nan 8.310 nan 0.000 0.507 179 I N -1.377 119.008 120.570 -0.309 0.000 3.904 179 I HA 0.307 4.474 4.170 -0.006 0.000 0.333 179 I C 0.096 176.065 176.117 -0.247 0.000 1.361 179 I CA -0.780 60.372 61.300 -0.247 0.000 1.116 179 I CB -0.337 37.453 38.000 -0.350 0.000 1.028 179 I HN 0.100 nan 8.210 nan 0.000 0.398 180 Q N 2.596 122.121 119.800 -0.458 0.000 2.432 180 Q HA 0.204 4.541 4.340 -0.006 0.000 0.264 180 Q C -2.140 173.774 176.000 -0.144 0.000 1.035 180 Q CA -1.705 53.805 55.803 -0.488 0.000 0.908 180 Q CB -0.334 27.726 28.738 -1.130 0.000 1.280 180 Q HN 0.129 nan 8.270 nan 0.000 0.455 181 P HA -0.151 nan 4.420 nan 0.000 0.257 181 P C 0.498 177.949 177.300 0.252 0.000 1.162 181 P CA 1.650 64.820 63.100 0.117 0.000 0.762 181 P CB 0.028 31.790 31.700 0.105 0.000 0.753 182 G N 2.334 111.241 108.800 0.179 0.000 2.245 182 G HA2 -0.387 3.570 3.960 -0.006 0.000 0.264 182 G HA3 -0.387 3.570 3.960 -0.006 0.000 0.264 182 G C 0.945 175.936 174.900 0.152 0.000 0.985 182 G CA 0.100 45.286 45.100 0.144 0.000 0.625 182 G HN 0.369 nan 8.290 nan 0.000 0.536 183 F N 0.799 120.720 119.950 -0.049 0.000 2.051 183 F HA -0.010 4.513 4.527 -0.005 0.000 0.296 183 F C 2.845 178.641 175.800 -0.007 0.000 1.122 183 F CA 2.280 60.238 58.000 -0.070 0.000 1.201 183 F CB -0.815 38.118 39.000 -0.111 0.000 0.978 183 F HN 0.323 nan 8.300 nan 0.000 0.472 184 Q N 0.566 120.510 119.800 0.240 0.000 2.170 184 Q HA -0.185 4.152 4.340 -0.006 0.000 0.203 184 Q C 1.797 177.896 176.000 0.164 0.000 0.976 184 Q CA 1.695 57.637 55.803 0.233 0.000 0.858 184 Q CB -0.243 28.610 28.738 0.192 0.000 0.907 184 Q HN 0.364 nan 8.270 nan 0.000 0.433 185 E N -0.421 119.838 120.200 0.098 0.000 2.051 185 E HA -0.159 4.188 4.350 -0.006 0.000 0.192 185 E C 2.010 178.605 176.600 -0.008 0.000 0.991 185 E CA 1.697 58.123 56.400 0.044 0.000 0.799 185 E CB -0.337 29.385 29.700 0.038 0.000 0.748 185 E HN 0.546 nan 8.360 nan 0.000 0.449 186 S N -0.064 115.610 115.700 -0.043 0.000 2.371 186 S HA -0.132 4.335 4.470 -0.006 0.000 0.224 186 S C 2.025 176.450 174.600 -0.292 0.000 1.029 186 S CA 0.632 58.743 58.200 -0.148 0.000 0.978 186 S CB -0.584 62.488 63.200 -0.214 0.000 0.833 186 S HN 0.282 nan 8.310 nan 0.000 0.466 187 F N 3.950 123.693 119.950 -0.345 0.000 2.102 187 F HA -0.098 4.426 4.527 -0.005 0.000 0.298 187 F C 2.652 178.318 175.800 -0.223 0.000 1.105 187 F CA 1.718 59.519 58.000 -0.332 0.000 1.239 187 F CB -0.841 38.093 39.000 -0.110 0.000 0.991 187 F HN 0.386 nan 8.300 nan 0.000 0.474 188 S N -0.781 114.826 115.700 -0.156 0.000 2.447 188 S HA -0.160 4.307 4.470 -0.006 0.000 0.233 188 S C 2.045 176.485 174.600 -0.266 0.000 1.006 188 S CA 0.968 59.054 58.200 -0.190 0.000 0.957 188 S CB -1.155 62.054 63.200 0.015 0.000 0.773 188 S HN 0.535 nan 8.310 nan 0.000 0.507 189 S N 0.744 116.271 115.700 -0.289 0.000 2.501 189 S HA 0.206 4.673 4.470 -0.006 0.000 0.220 189 S C 1.789 176.106 174.600 -0.471 0.000 0.997 189 S CA 0.172 58.210 58.200 -0.270 0.000 0.919 189 S CB -0.518 62.590 63.200 -0.153 0.000 0.778 189 S HN 0.459 nan 8.310 nan 0.000 0.523 190 M N 0.210 119.340 119.600 -0.783 0.000 2.098 190 M HA 0.172 4.649 4.480 -0.006 0.000 0.262 190 M C -0.214 175.095 176.300 -1.652 0.000 1.072 190 M CA 1.366 55.888 55.300 -1.297 0.000 1.133 190 M CB -0.050 31.426 32.600 -1.873 0.000 1.344 190 M HN 0.356 nan 8.290 nan 0.000 0.414 191 F N 0.194 119.602 119.950 -0.904 0.000 2.530 191 F HA 0.364 4.889 4.527 -0.004 0.000 0.318 191 F C -2.213 173.485 175.800 -0.171 0.000 1.356 191 F CA -3.118 54.313 58.000 -0.949 0.000 1.135 191 F CB -0.631 37.601 39.000 -1.280 0.000 1.315 191 F HN -0.076 nan 8.300 nan 0.000 0.549 192 P HA 0.018 nan 4.420 nan 0.000 0.272 192 P C 0.086 177.651 177.300 0.442 0.000 1.223 192 P CA -0.063 63.193 63.100 0.261 0.000 0.784 192 P CB 1.151 32.945 31.700 0.156 0.000 0.923 193 E N 2.263 122.620 120.200 0.262 0.000 2.413 193 E HA 0.093 4.440 4.350 -0.006 0.000 0.263 193 E C -1.613 175.068 176.600 0.136 0.000 1.015 193 E CA -0.994 55.523 56.400 0.195 0.000 0.916 193 E CB -0.342 29.439 29.700 0.135 0.000 0.947 193 E HN 0.419 nan 8.360 nan 0.000 0.440 194 P HA 0.190 nan 4.420 nan 0.000 0.281 194 P C 0.026 177.316 177.300 -0.018 0.000 1.252 194 P CA -0.197 62.914 63.100 0.019 0.000 0.778 194 P CB 0.798 32.474 31.700 -0.041 0.000 0.895 195 R N 1.559 122.134 120.500 0.124 0.000 2.276 195 R HA -0.096 4.241 4.340 -0.006 0.000 0.203 195 R C 1.909 178.281 176.300 0.121 0.000 1.017 195 R CA 0.532 56.796 56.100 0.273 0.000 1.010 195 R CB -0.130 30.502 30.300 0.552 0.000 0.900 195 R HN 0.484 nan 8.270 nan 0.000 0.469 196 Q N 1.681 121.462 119.800 -0.033 0.000 2.170 196 Q HA -0.128 4.209 4.340 -0.006 0.000 0.203 196 Q C 1.688 177.587 176.000 -0.169 0.000 0.976 196 Q CA 1.569 57.319 55.803 -0.089 0.000 0.858 196 Q CB -0.005 28.672 28.738 -0.100 0.000 0.907 196 Q HN 0.213 nan 8.270 nan 0.000 0.433 197 R N -1.197 119.070 120.500 -0.388 0.000 2.105 197 R HA -0.172 4.164 4.340 -0.006 0.000 0.239 197 R C 1.940 177.973 176.300 -0.444 0.000 1.135 197 R CA 1.870 57.606 56.100 -0.606 0.000 0.967 197 R CB -0.439 29.167 30.300 -1.157 0.000 0.861 197 R HN 0.468 nan 8.270 nan 0.000 0.442 198 W N 0.242 121.660 121.300 0.197 0.000 2.476 198 W HA 0.102 4.758 4.660 -0.006 0.000 0.281 198 W C 1.882 178.591 176.519 0.317 0.000 1.230 198 W CA -0.350 57.153 57.345 0.262 0.000 1.287 198 W CB -0.120 29.464 29.460 0.206 0.000 1.108 198 W HN -0.031 nan 8.180 nan 0.000 0.567 199 I N 0.759 121.562 120.570 0.389 0.000 2.179 199 I HA -0.286 3.881 4.170 -0.006 0.000 0.242 199 I C 1.873 178.053 176.117 0.105 0.000 1.088 199 I CA 1.408 62.797 61.300 0.149 0.000 1.357 199 I CB -0.499 37.319 38.000 -0.304 0.000 1.051 199 I HN -0.109 nan 8.210 nan 0.000 0.409 200 D N 1.149 121.577 120.400 0.047 0.000 2.117 200 D HA -0.148 4.488 4.640 -0.006 0.000 0.197 200 D C 2.224 178.604 176.300 0.135 0.000 0.987 200 D CA 1.541 55.569 54.000 0.047 0.000 0.829 200 D CB -0.253 40.538 40.800 -0.015 0.000 0.961 200 D HN 0.341 nan 8.370 nan 0.000 0.460 201 A N 0.343 123.293 122.820 0.216 0.000 1.969 201 A HA -0.070 4.247 4.320 -0.006 0.000 0.218 201 A C 2.242 180.023 177.584 0.328 0.000 1.169 201 A CA 0.779 52.992 52.037 0.294 0.000 0.635 201 A CB -0.626 18.651 19.000 0.461 0.000 0.810 201 A HN 0.222 nan 8.150 nan 0.000 0.445 202 L N -0.798 120.653 121.223 0.379 0.000 2.395 202 L HA 0.110 4.446 4.340 -0.006 0.000 0.218 202 L C 1.536 178.566 176.870 0.267 0.000 1.130 202 L CA 0.068 55.133 54.840 0.376 0.000 0.826 202 L CB -0.407 41.933 42.059 0.467 0.000 0.941 202 L HN 0.412 nan 8.230 nan 0.000 0.451 203 A N -0.580 122.370 122.820 0.218 0.000 2.287 203 A HA 0.528 4.845 4.320 -0.006 0.000 0.273 203 A C 0.142 177.812 177.584 0.144 0.000 1.091 203 A CA -0.118 52.022 52.037 0.171 0.000 0.817 203 A CB 0.596 19.676 19.000 0.134 0.000 1.069 203 A HN 0.110 nan 8.150 nan 0.000 0.492 204 S N -0.301 115.473 115.700 0.123 0.000 2.568 204 S HA 0.587 5.053 4.470 -0.006 0.000 0.302 204 S C 0.251 174.901 174.600 0.083 0.000 1.082 204 S CA -0.255 58.005 58.200 0.101 0.000 1.009 204 S CB 1.548 64.806 63.200 0.097 0.000 1.069 204 S HN 1.164 nan 8.310 nan 0.000 0.500 205 S N 1.270 117.011 115.700 0.068 0.000 2.585 205 S HA 0.155 4.622 4.470 -0.006 0.000 0.273 205 S C 0.392 175.023 174.600 0.051 0.000 1.339 205 S CA -0.340 57.893 58.200 0.055 0.000 1.028 205 S CB 0.332 63.559 63.200 0.045 0.000 0.906 205 S HN 0.614 nan 8.310 nan 0.000 0.528 206 D N 1.752 122.180 120.400 0.045 0.000 2.104 206 D HA -0.111 4.526 4.640 -0.006 0.000 0.194 206 D C 1.782 178.103 176.300 0.036 0.000 0.994 206 D CA 1.744 55.768 54.000 0.041 0.000 0.830 206 D CB -0.412 40.408 40.800 0.034 0.000 0.959 206 D HN 0.740 nan 8.370 nan 0.000 0.452 207 E N 0.869 121.088 120.200 0.032 0.000 2.058 207 E HA -0.150 4.197 4.350 -0.006 0.000 0.194 207 E C 1.714 178.332 176.600 0.030 0.000 0.997 207 E CA 1.112 57.528 56.400 0.027 0.000 0.801 207 E CB -0.306 29.409 29.700 0.024 0.000 0.746 207 E HN 0.286 nan 8.360 nan 0.000 0.450 208 D N -0.055 120.366 120.400 0.035 0.000 2.097 208 D HA -0.074 4.563 4.640 -0.006 0.000 0.197 208 D C 2.038 178.363 176.300 0.042 0.000 0.984 208 D CA 0.714 54.736 54.000 0.037 0.000 0.826 208 D CB -0.244 40.582 40.800 0.042 0.000 0.973 208 D HN 0.171 nan 8.370 nan 0.000 0.460 209 I N 0.852 121.451 120.570 0.047 0.000 2.264 209 I HA -0.265 3.902 4.170 -0.006 0.000 0.248 209 I C 2.075 178.217 176.117 0.043 0.000 1.111 209 I CA 1.129 62.460 61.300 0.051 0.000 1.382 209 I CB -0.204 37.829 38.000 0.056 0.000 1.060 209 I HN -0.038 nan 8.210 nan 0.000 0.418 210 K N 0.271 120.693 120.400 0.036 0.000 2.280 210 K HA -0.153 4.163 4.320 -0.006 0.000 0.202 210 K C 1.910 178.528 176.600 0.030 0.000 1.047 210 K CA 1.823 58.129 56.287 0.031 0.000 0.942 210 K CB -0.290 32.226 32.500 0.025 0.000 0.739 210 K HN 0.520 nan 8.250 nan 0.000 0.457 211 T N -1.143 113.429 114.554 0.031 0.000 3.113 211 T HA 0.094 4.441 4.350 -0.006 0.000 0.256 211 T C 0.719 175.439 174.700 0.034 0.000 1.131 211 T CA -0.135 61.982 62.100 0.029 0.000 1.074 211 T CB -0.186 68.697 68.868 0.025 0.000 0.944 211 T HN -0.023 nan 8.240 nan 0.000 0.516 212 L N 3.411 124.659 121.223 0.041 0.000 2.534 212 L HA 0.195 4.531 4.340 -0.006 0.000 0.271 212 L C -0.886 176.013 176.870 0.048 0.000 1.178 212 L CA -1.249 53.620 54.840 0.048 0.000 0.907 212 L CB 0.609 42.703 42.059 0.058 0.000 1.164 212 L HN 0.148 nan 8.230 nan 0.000 0.482 213 P HA 0.021 nan 4.420 nan 0.000 0.257 213 P C -0.278 177.056 177.300 0.057 0.000 1.241 213 P CA -0.041 63.087 63.100 0.045 0.000 0.816 213 P CB 0.239 31.961 31.700 0.037 0.000 1.150 214 N N 1.584 120.326 118.700 0.070 0.000 2.492 214 N HA 0.040 4.777 4.740 -0.006 0.000 0.260 214 N C 0.361 175.941 175.510 0.117 0.000 1.215 214 N CA 0.197 53.301 53.050 0.091 0.000 0.923 214 N CB 0.101 38.653 38.487 0.108 0.000 1.092 214 N HN -0.013 nan 8.380 nan 0.000 0.448 215 E N 0.963 121.242 120.200 0.133 0.000 2.376 215 E HA 0.117 4.463 4.350 -0.006 0.000 0.266 215 E C -0.414 176.403 176.600 0.362 0.000 1.009 215 E CA 0.448 56.970 56.400 0.203 0.000 0.902 215 E CB 0.486 30.270 29.700 0.139 0.000 0.972 215 E HN 0.491 nan 8.360 nan 0.000 0.439 216 T N 2.941 117.669 114.554 0.290 0.000 2.893 216 T HA 0.438 4.785 4.350 -0.006 0.000 0.293 216 T C -0.801 173.806 174.700 -0.156 0.000 1.027 216 T CA -0.677 61.523 62.100 0.167 0.000 0.988 216 T CB 1.259 70.178 68.868 0.085 0.000 1.043 216 T HN 0.200 nan 8.240 nan 0.000 0.461 217 L N 3.768 124.714 121.223 -0.461 0.000 2.342 217 L HA 0.645 4.982 4.340 -0.006 0.000 0.276 217 L C -1.304 175.383 176.870 -0.306 0.000 0.997 217 L CA -0.565 53.873 54.840 -0.670 0.000 0.838 217 L CB 0.451 41.680 42.059 -1.382 0.000 1.224 217 L HN 0.632 nan 8.230 nan 0.000 0.416 218 I N 6.270 126.733 120.570 -0.179 0.000 2.331 218 I HA 0.416 4.582 4.170 -0.006 0.000 0.292 218 I C -0.343 175.750 176.117 -0.039 0.000 0.998 218 I CA -0.265 60.998 61.300 -0.063 0.000 1.267 218 I CB 1.164 39.148 38.000 -0.027 0.000 1.386 218 I HN 0.495 nan 8.210 nan 0.000 0.476 219 I N 5.545 126.135 120.570 0.034 0.000 2.509 219 I HA 0.449 4.616 4.170 -0.006 0.000 0.293 219 I C -0.784 175.421 176.117 0.146 0.000 1.020 219 I CA -0.619 60.730 61.300 0.081 0.000 1.088 219 I CB 2.048 40.161 38.000 0.189 0.000 1.267 219 I HN 0.593 nan 8.210 nan 0.000 0.430 220 H N 2.352 121.446 119.070 0.040 0.000 3.038 220 H HA 0.522 5.075 4.556 -0.006 0.000 0.362 220 H C -0.381 174.999 175.328 0.087 0.000 1.167 220 H CA -0.474 55.603 56.048 0.048 0.000 1.197 220 H CB 2.072 31.824 29.762 -0.016 0.000 1.840 220 H HN 0.704 nan 8.280 nan 0.000 0.540 221 G N 2.688 111.565 108.800 0.127 0.000 2.339 221 G HA2 0.135 4.092 3.960 -0.006 0.000 0.287 221 G HA3 0.135 4.092 3.960 -0.006 0.000 0.287 221 G C 0.729 175.753 174.900 0.207 0.000 1.163 221 G CA -0.517 44.687 45.100 0.172 0.000 0.872 221 G HN 0.830 nan 8.290 nan 0.000 0.464 222 R N 1.462 122.034 120.500 0.120 0.000 2.119 222 R HA -0.156 4.181 4.340 -0.006 0.000 0.246 222 R C 1.322 177.658 176.300 0.060 0.000 1.146 222 R CA 1.897 58.033 56.100 0.060 0.000 0.962 222 R CB 0.065 30.364 30.300 -0.002 0.000 0.863 222 R HN 0.542 nan 8.270 nan 0.000 0.442 223 E N 0.845 121.082 120.200 0.061 0.000 2.445 223 E HA 0.004 4.351 4.350 -0.006 0.000 0.189 223 E C -0.641 175.988 176.600 0.050 0.000 1.069 223 E CA -0.029 56.417 56.400 0.076 0.000 0.871 223 E CB -0.024 29.777 29.700 0.169 0.000 0.991 223 E HN 0.233 nan 8.360 nan 0.000 0.481 224 D N 1.260 121.691 120.400 0.052 0.000 2.570 224 D HA -0.112 4.525 4.640 -0.006 0.000 0.243 224 D C 0.339 176.582 176.300 -0.094 0.000 1.171 224 D CA 0.599 54.585 54.000 -0.024 0.000 0.879 224 D CB 0.705 41.517 40.800 0.021 0.000 1.143 224 D HN 0.217 nan 8.370 nan 0.000 0.511 225 Q N 2.138 121.827 119.800 -0.185 0.000 2.408 225 Q HA 0.036 4.372 4.340 -0.006 0.000 0.205 225 Q C 1.650 177.472 176.000 -0.297 0.000 0.919 225 Q CA 0.103 55.791 55.803 -0.191 0.000 0.932 225 Q CB 0.830 29.477 28.738 -0.152 0.000 1.058 225 Q HN 0.385 nan 8.270 nan 0.000 0.517 226 V N -0.454 119.149 119.914 -0.518 0.000 2.436 226 V HA 0.033 4.150 4.120 -0.006 0.000 0.240 226 V C 0.763 176.542 176.094 -0.526 0.000 1.040 226 V CA 0.683 62.586 62.300 -0.662 0.000 1.052 226 V CB 0.623 31.648 31.823 -1.330 0.000 0.707 226 V HN -0.051 nan 8.190 nan 0.000 0.469 227 V N 3.169 122.756 119.914 -0.545 0.000 2.409 227 V HA 0.395 4.512 4.120 -0.006 0.000 0.291 227 V C -2.489 173.439 176.094 -0.277 0.000 1.020 227 V CA -1.927 60.014 62.300 -0.598 0.000 0.848 227 V CB 1.775 33.320 31.823 -0.463 0.000 0.990 227 V HN 0.275 nan 8.190 nan 0.000 0.430 228 P HA 0.046 nan 4.420 nan 0.000 0.269 228 P C 0.751 177.860 177.300 -0.318 0.000 1.209 228 P CA -0.221 62.753 63.100 -0.211 0.000 0.776 228 P CB 1.376 32.975 31.700 -0.168 0.000 0.876 229 L N 3.937 124.936 121.223 -0.373 0.000 2.127 229 L HA -0.217 4.120 4.340 -0.006 0.000 0.211 229 L C 2.421 179.013 176.870 -0.464 0.000 1.089 229 L CA 2.620 57.042 54.840 -0.697 0.000 0.757 229 L CB -1.606 40.238 42.059 -0.357 0.000 0.899 229 L HN 0.491 nan 8.230 nan 0.000 0.434 230 S N -2.136 113.408 115.700 -0.260 0.000 2.420 230 S HA -0.251 4.216 4.470 -0.006 0.000 0.237 230 S C 2.156 176.676 174.600 -0.133 0.000 1.023 230 S CA 1.456 59.562 58.200 -0.157 0.000 0.991 230 S CB -1.100 62.047 63.200 -0.088 0.000 0.792 230 S HN 0.609 nan 8.310 nan 0.000 0.488 231 S N 1.223 116.822 115.700 -0.168 0.000 2.368 231 S HA -0.050 4.416 4.470 -0.006 0.000 0.224 231 S C 2.049 176.610 174.600 -0.064 0.000 1.029 231 S CA 1.438 59.590 58.200 -0.078 0.000 0.988 231 S CB -0.797 62.324 63.200 -0.133 0.000 0.838 231 S HN 0.613 nan 8.310 nan 0.000 0.462 232 S N 1.241 116.851 115.700 -0.151 0.000 2.406 232 S HA 0.164 4.630 4.470 -0.006 0.000 0.228 232 S C 1.718 176.271 174.600 -0.079 0.000 1.020 232 S CA 0.791 58.952 58.200 -0.066 0.000 0.965 232 S CB -0.350 62.834 63.200 -0.027 0.000 0.798 232 S HN 0.457 nan 8.310 nan 0.000 0.488 233 L N 0.865 122.013 121.223 -0.126 0.000 2.083 233 L HA -0.080 4.257 4.340 -0.006 0.000 0.209 233 L C 2.663 179.504 176.870 -0.049 0.000 1.083 233 L CA 1.074 55.859 54.840 -0.091 0.000 0.752 233 L CB -0.373 41.624 42.059 -0.102 0.000 0.899 233 L HN 0.181 nan 8.230 nan 0.000 0.433 234 R N 0.858 121.336 120.500 -0.036 0.000 2.075 234 R HA -0.114 4.223 4.340 -0.006 0.000 0.232 234 R C 2.114 178.419 176.300 0.008 0.000 1.126 234 R CA 1.564 57.660 56.100 -0.005 0.000 0.963 234 R CB -0.685 29.624 30.300 0.015 0.000 0.858 234 R HN 0.250 nan 8.270 nan 0.000 0.435 235 L N -0.728 120.504 121.223 0.014 0.000 2.131 235 L HA -0.014 4.323 4.340 -0.006 0.000 0.210 235 L C 2.283 179.159 176.870 0.011 0.000 1.092 235 L CA 1.395 56.252 54.840 0.027 0.000 0.759 235 L CB -0.719 41.365 42.059 0.041 0.000 0.903 235 L HN 0.456 nan 8.230 nan 0.000 0.435 236 G N -0.960 107.835 108.800 -0.008 0.000 2.471 236 G HA2 -0.166 3.791 3.960 -0.006 0.000 0.219 236 G HA3 -0.166 3.791 3.960 -0.006 0.000 0.219 236 G C 1.499 176.392 174.900 -0.012 0.000 1.125 236 G CA 0.268 45.358 45.100 -0.018 0.000 0.775 236 G HN 0.252 nan 8.290 nan 0.000 0.548 237 E N -0.097 120.098 120.200 -0.008 0.000 2.216 237 E HA 0.155 4.502 4.350 -0.006 0.000 0.192 237 E C 2.611 179.215 176.600 0.006 0.000 0.973 237 E CA 0.012 56.410 56.400 -0.004 0.000 0.851 237 E CB 0.058 29.755 29.700 -0.006 0.000 0.804 237 E HN 0.413 nan 8.360 nan 0.000 0.477 238 L N 0.525 121.756 121.223 0.013 0.000 2.095 238 L HA 0.079 4.415 4.340 -0.006 0.000 0.204 238 L C 1.222 178.107 176.870 0.024 0.000 1.080 238 L CA 0.497 55.349 54.840 0.021 0.000 0.759 238 L CB -0.066 42.011 42.059 0.030 0.000 0.914 238 L HN -0.044 nan 8.230 nan 0.000 0.439 239 I N 0.755 121.341 120.570 0.026 0.000 2.396 239 I HA -0.069 4.098 4.170 -0.006 0.000 0.289 239 I C 1.001 177.133 176.117 0.026 0.000 1.056 239 I CA -0.068 61.251 61.300 0.031 0.000 1.365 239 I CB 1.210 39.232 38.000 0.037 0.000 1.407 239 I HN 0.073 nan 8.210 nan 0.000 0.509 240 D N 5.228 125.645 120.400 0.029 0.000 2.078 240 D HA -0.142 4.495 4.640 -0.006 0.000 0.193 240 D C 1.154 177.472 176.300 0.029 0.000 0.990 240 D CA 1.636 55.651 54.000 0.026 0.000 0.827 240 D CB 0.285 41.100 40.800 0.026 0.000 0.975 240 D HN 0.387 nan 8.370 nan 0.000 0.451 241 R N 0.155 120.680 120.500 0.042 0.000 4.496 241 R HA 0.500 4.837 4.340 -0.006 0.000 0.211 241 R C -0.676 175.660 176.300 0.061 0.000 1.738 241 R CA -0.354 55.779 56.100 0.054 0.000 1.528 241 R CB 0.528 30.869 30.300 0.069 0.000 1.414 241 R HN 0.061 nan 8.270 nan 0.000 0.812 242 A N 1.105 123.943 122.820 0.031 0.000 2.356 242 A HA 0.491 4.808 4.320 -0.006 0.000 0.323 242 A C -0.612 176.957 177.584 -0.025 0.000 1.119 242 A CA -0.653 51.386 52.037 0.004 0.000 0.790 242 A CB 1.373 20.371 19.000 -0.003 0.000 1.273 242 A HN 0.381 nan 8.150 nan 0.000 0.452 243 Q N -0.099 119.655 119.800 -0.076 0.000 2.375 243 Q HA 0.593 4.929 4.340 -0.006 0.000 0.271 243 Q C -1.711 174.222 176.000 -0.112 0.000 1.074 243 Q CA -0.800 54.947 55.803 -0.093 0.000 0.808 243 Q CB 2.744 31.404 28.738 -0.129 0.000 1.327 243 Q HN 0.617 nan 8.270 nan 0.000 0.441 244 L N 1.580 122.749 121.223 -0.090 0.000 2.356 244 L HA 0.490 4.827 4.340 -0.006 0.000 0.277 244 L C -1.695 175.113 176.870 -0.103 0.000 0.996 244 L CA -0.280 54.505 54.840 -0.091 0.000 0.822 244 L CB 1.485 43.493 42.059 -0.085 0.000 1.256 244 L HN 0.677 nan 8.230 nan 0.000 0.413 245 H N 3.437 122.371 119.070 -0.226 0.000 2.727 245 H HA 0.685 5.237 4.556 -0.006 0.000 0.330 245 H C -1.536 173.565 175.328 -0.379 0.000 0.986 245 H CA -0.515 55.332 56.048 -0.336 0.000 1.251 245 H CB 1.522 31.012 29.762 -0.453 0.000 1.493 245 H HN 0.461 nan 8.280 nan 0.000 0.515 246 V N 6.482 126.080 119.914 -0.526 0.000 2.370 246 V HA 0.228 4.345 4.120 -0.006 0.000 0.283 246 V C -0.550 175.342 176.094 -0.337 0.000 1.023 246 V CA -0.571 61.548 62.300 -0.301 0.000 0.857 246 V CB 0.511 32.224 31.823 -0.184 0.000 0.985 246 V HN 0.610 nan 8.190 nan 0.000 0.443 247 F N 3.148 123.100 119.950 0.003 0.000 2.411 247 F HA 0.622 5.145 4.527 -0.006 0.000 0.355 247 F C 1.131 176.891 175.800 -0.067 0.000 1.117 247 F CA -0.465 57.535 58.000 0.000 0.000 1.139 247 F CB 1.148 40.184 39.000 0.059 0.000 1.120 247 F HN 0.573 nan 8.300 nan 0.000 0.493 248 G N 2.091 110.944 108.800 0.088 0.000 2.539 248 G HA2 0.382 4.339 3.960 -0.006 0.000 0.258 248 G HA3 0.382 4.339 3.960 -0.006 0.000 0.258 248 G C 0.000 174.785 174.900 -0.192 0.000 1.202 248 G CA -0.839 44.229 45.100 -0.053 0.000 0.851 248 G HN 0.795 nan 8.290 nan 0.000 0.556 249 R N -2.069 118.149 120.500 -0.470 0.000 3.264 249 R HA -0.187 4.150 4.340 -0.006 0.000 0.251 249 R C -0.437 175.385 176.300 -0.797 0.000 0.971 249 R CA 0.616 55.974 56.100 -1.236 0.000 0.658 249 R CB -2.248 27.538 30.300 -0.856 0.000 1.095 249 R HN 0.519 nan 8.270 nan 0.000 0.443 250 C N -0.843 118.236 119.300 -0.368 0.000 2.891 250 C HA 0.717 5.174 4.460 -0.006 0.000 0.342 250 C C 1.150 176.173 174.990 0.055 0.000 1.126 250 C CA 0.141 59.122 59.018 -0.062 0.000 1.322 250 C CB 1.427 29.174 27.740 0.012 0.000 1.763 250 C HN 0.658 nan 8.230 nan 0.000 0.491 251 G N 1.840 110.699 108.800 0.099 0.000 2.714 251 G HA2 0.240 4.196 3.960 -0.006 0.000 0.197 251 G HA3 0.240 4.196 3.960 -0.006 0.000 0.197 251 G C 0.716 175.622 174.900 0.011 0.000 1.449 251 G CA 0.484 45.624 45.100 0.068 0.000 1.065 251 G HN 0.943 nan 8.290 nan 0.000 0.575 252 H N -1.268 117.659 119.070 -0.238 0.000 2.389 252 H HA 0.007 4.559 4.556 -0.006 0.000 0.299 252 H C 0.157 175.432 175.328 -0.089 0.000 1.081 252 H CA 0.572 56.391 56.048 -0.382 0.000 1.345 252 H CB 0.057 29.254 29.762 -0.942 0.000 1.393 252 H HN 0.256 nan 8.280 nan 0.000 0.520 253 W N 2.416 123.613 121.300 -0.171 0.000 2.228 253 W HA 0.216 4.872 4.660 -0.006 0.000 0.364 253 W C 1.197 177.565 176.519 -0.251 0.000 0.917 253 W CA -0.010 57.189 57.345 -0.244 0.000 1.513 253 W CB -0.310 29.080 29.460 -0.116 0.000 1.494 253 W HN 0.226 nan 8.180 nan 0.000 0.346 254 T N -1.853 112.656 114.554 -0.076 0.000 2.803 254 T HA -0.307 4.039 4.350 -0.006 0.000 0.269 254 T C 1.698 176.161 174.700 -0.395 0.000 1.052 254 T CA 1.663 63.681 62.100 -0.136 0.000 1.136 254 T CB 0.078 68.992 68.868 0.078 0.000 0.864 254 T HN 0.377 nan 8.240 nan 0.000 0.467 255 Q N 0.794 120.172 119.800 -0.702 0.000 2.369 255 Q HA -0.017 4.319 4.340 -0.006 0.000 0.206 255 Q C 1.934 177.688 176.000 -0.410 0.000 0.963 255 Q CA 0.824 56.066 55.803 -0.935 0.000 0.894 255 Q CB -0.319 27.782 28.738 -1.063 0.000 0.965 255 Q HN 0.512 nan 8.270 nan 0.000 0.475 256 I N 0.735 121.145 120.570 -0.266 0.000 2.729 256 I HA 0.028 4.195 4.170 -0.006 0.000 0.256 256 I C 1.930 177.997 176.117 -0.082 0.000 1.115 256 I CA 0.645 61.866 61.300 -0.132 0.000 1.446 256 I CB -0.581 37.405 38.000 -0.024 0.000 1.176 256 I HN 0.199 nan 8.210 nan 0.000 0.446 257 E N 0.489 120.646 120.200 -0.071 0.000 2.371 257 E HA -0.042 4.304 4.350 -0.006 0.000 0.194 257 E C 0.521 177.037 176.600 -0.139 0.000 1.012 257 E CA 0.469 56.834 56.400 -0.059 0.000 0.860 257 E CB 0.386 30.085 29.700 -0.002 0.000 0.811 257 E HN 0.367 nan 8.360 nan 0.000 0.502 258 Q N -0.056 119.597 119.800 -0.245 0.000 2.215 258 Q HA 0.151 4.488 4.340 -0.006 0.000 0.337 258 Q C 0.611 176.468 176.000 -0.237 0.000 0.887 258 Q CA 0.018 55.593 55.803 -0.380 0.000 1.134 258 Q CB 1.136 29.314 28.738 -0.934 0.000 1.303 258 Q HN 0.090 nan 8.270 nan 0.000 0.421 259 T N 0.884 115.368 114.554 -0.118 0.000 2.592 259 T HA -0.196 4.151 4.350 -0.006 0.000 0.267 259 T C 1.183 175.926 174.700 0.072 0.000 1.060 259 T CA 1.987 64.081 62.100 -0.011 0.000 1.167 259 T CB 0.056 68.913 68.868 -0.018 0.000 0.863 259 T HN 0.331 nan 8.240 nan 0.000 0.431 260 D N 0.627 121.042 120.400 0.024 0.000 2.117 260 D HA -0.043 4.593 4.640 -0.006 0.000 0.197 260 D C 2.438 178.767 176.300 0.048 0.000 0.987 260 D CA 0.967 54.993 54.000 0.043 0.000 0.829 260 D CB -0.294 40.521 40.800 0.024 0.000 0.961 260 D HN 0.349 nan 8.370 nan 0.000 0.460 261 R N -0.387 120.122 120.500 0.015 0.000 2.081 261 R HA -0.098 4.239 4.340 -0.006 0.000 0.235 261 R C 2.296 178.675 176.300 0.132 0.000 1.131 261 R CA 0.720 56.855 56.100 0.060 0.000 0.960 261 R CB -0.426 29.899 30.300 0.040 0.000 0.856 261 R HN 0.175 nan 8.270 nan 0.000 0.436 262 F N 2.332 122.265 119.950 -0.029 0.000 2.075 262 F HA -0.205 4.318 4.527 -0.006 0.000 0.297 262 F C 1.835 177.647 175.800 0.020 0.000 1.113 262 F CA 1.560 59.593 58.000 0.055 0.000 1.218 262 F CB -0.255 38.748 39.000 0.005 0.000 0.984 262 F HN -0.062 nan 8.300 nan 0.000 0.472 263 N N 0.666 119.432 118.700 0.109 0.000 2.104 263 N HA -0.171 4.566 4.740 -0.006 0.000 0.190 263 N C 2.000 177.463 175.510 -0.078 0.000 1.024 263 N CA 1.507 54.562 53.050 0.008 0.000 0.853 263 N CB -0.541 38.029 38.487 0.139 0.000 1.008 263 N HN 0.364 nan 8.380 nan 0.000 0.424 264 R N 0.161 120.640 120.500 -0.036 0.000 2.073 264 R HA -0.067 4.269 4.340 -0.006 0.000 0.234 264 R C 2.122 178.346 176.300 -0.128 0.000 1.134 264 R CA 0.806 56.877 56.100 -0.048 0.000 0.952 264 R CB -0.523 29.767 30.300 -0.016 0.000 0.850 264 R HN 0.124 nan 8.270 nan 0.000 0.433 265 L N 0.522 121.633 121.223 -0.187 0.000 2.046 265 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 265 L C 2.102 178.761 176.870 -0.352 0.000 1.077 265 L CA 1.563 56.239 54.840 -0.274 0.000 0.747 265 L CB -0.262 41.587 42.059 -0.350 0.000 0.896 265 L HN -0.056 nan 8.230 nan 0.000 0.432 266 V N -1.608 118.003 119.914 -0.506 0.000 2.307 266 V HA -0.242 3.875 4.120 -0.006 0.000 0.245 266 V C 2.430 178.189 176.094 -0.558 0.000 1.045 266 V CA 1.530 63.432 62.300 -0.664 0.000 1.024 266 V CB -0.417 30.911 31.823 -0.825 0.000 0.651 266 V HN 0.298 nan 8.190 nan 0.000 0.449 267 V N 0.037 119.796 119.914 -0.258 0.000 2.343 267 V HA -0.274 3.843 4.120 -0.006 0.000 0.247 267 V C 2.423 178.486 176.094 -0.050 0.000 1.051 267 V CA 2.130 64.409 62.300 -0.035 0.000 1.036 267 V CB -0.676 31.192 31.823 0.076 0.000 0.654 267 V HN 0.623 nan 8.190 nan 0.000 0.451 268 E N -0.687 119.453 120.200 -0.100 0.000 2.106 268 E HA -0.215 4.132 4.350 -0.006 0.000 0.192 268 E C 2.049 178.624 176.600 -0.042 0.000 0.984 268 E CA 1.343 57.701 56.400 -0.070 0.000 0.806 268 E CB -0.219 29.439 29.700 -0.071 0.000 0.750 268 E HN 0.613 nan 8.360 nan 0.000 0.458 269 F N 0.994 120.775 119.950 -0.283 0.000 2.102 269 F HA -0.208 4.315 4.527 -0.006 0.000 0.298 269 F C 1.759 177.448 175.800 -0.185 0.000 1.105 269 F CA 1.303 59.124 58.000 -0.299 0.000 1.239 269 F CB -0.238 38.465 39.000 -0.494 0.000 0.991 269 F HN -0.086 nan 8.300 nan 0.000 0.474 270 F N 0.848 120.566 119.950 -0.386 0.000 2.259 270 F HA -0.073 4.450 4.527 -0.006 0.000 0.298 270 F C 2.271 177.971 175.800 -0.167 0.000 1.088 270 F CA 1.073 58.739 58.000 -0.557 0.000 1.358 270 F CB -1.810 36.760 39.000 -0.718 0.000 1.040 270 F HN 0.102 nan 8.300 nan 0.000 0.505 271 N N 0.182 118.973 118.700 0.151 0.000 2.272 271 N HA -0.186 4.551 4.740 -0.006 0.000 0.185 271 N C 1.560 177.084 175.510 0.023 0.000 1.014 271 N CA 0.965 54.083 53.050 0.112 0.000 0.870 271 N CB -0.178 38.311 38.487 0.003 0.000 0.975 271 N HN 0.427 nan 8.380 nan 0.000 0.433 272 E N 0.913 121.089 120.200 -0.039 0.000 2.153 272 E HA -0.084 4.262 4.350 -0.006 0.000 0.194 272 E C 0.885 177.460 176.600 -0.041 0.000 0.988 272 E CA 0.381 56.750 56.400 -0.053 0.000 0.811 272 E CB 0.043 29.693 29.700 -0.085 0.000 0.746 272 E HN 0.339 nan 8.360 nan 0.000 0.466 273 A N 0.000 122.793 122.820 -0.046 0.000 2.254 273 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 273 A CA 0.000 52.037 52.037 0.000 0.000 0.836 273 A CB 0.000 19.024 19.000 0.040 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486