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 3f8e_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.300 175.328 -0.046 0.000 0.993 4 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 4 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 5 W N 1.811 123.174 121.300 0.106 0.000 2.231 5 W HA 0.429 5.099 4.660 0.016 0.000 0.341 5 W C -0.533 175.941 176.519 -0.075 0.000 1.298 5 W CA 0.568 57.918 57.345 0.008 0.000 1.266 5 W CB -0.090 29.213 29.460 -0.263 0.000 1.172 5 W HN 0.721 nan 8.180 nan 0.000 0.568 6 G N 2.107 111.006 108.800 0.165 0.000 2.933 6 G HA2 0.417 4.362 3.960 -0.025 0.000 0.203 6 G HA3 0.417 4.362 3.960 -0.025 0.000 0.203 6 G C -1.463 173.368 174.900 -0.115 0.000 1.170 6 G CA -0.650 44.331 45.100 -0.199 0.000 0.880 6 G HN 0.502 nan 8.290 nan 0.000 0.573 7 Y N 0.477 120.754 120.300 -0.037 0.000 2.563 7 Y HA 0.419 4.946 4.550 -0.038 0.000 0.250 7 Y C 1.626 177.455 175.900 -0.118 0.000 1.126 7 Y CA -0.151 57.926 58.100 -0.039 0.000 1.231 7 Y CB 1.099 39.529 38.460 -0.050 0.000 1.288 7 Y HN 0.633 nan 8.280 nan 0.000 0.537 8 G N 0.262 109.049 108.800 -0.021 0.000 2.588 8 G HA2 0.085 4.030 3.960 -0.025 0.000 0.281 8 G HA3 0.085 4.030 3.960 -0.025 0.000 0.281 8 G C 0.825 175.665 174.900 -0.101 0.000 1.236 8 G CA -0.379 44.697 45.100 -0.040 0.000 0.969 8 G HN 0.183 nan 8.290 nan 0.000 0.504 9 K N -1.226 119.068 120.400 -0.176 0.000 2.113 9 K HA -0.179 4.126 4.320 -0.025 0.000 0.208 9 K C 1.901 178.241 176.600 -0.433 0.000 1.047 9 K CA 1.886 57.969 56.287 -0.340 0.000 0.928 9 K CB -0.128 32.044 32.500 -0.548 0.000 0.716 9 K HN 0.685 nan 8.250 nan 0.000 0.446 10 H N -1.522 117.444 119.070 -0.174 0.000 2.592 10 H HA 0.091 4.631 4.556 -0.027 0.000 0.265 10 H C 0.385 175.284 175.328 -0.716 0.000 0.955 10 H CA 0.702 56.509 56.048 -0.402 0.000 1.175 10 H CB 0.417 30.056 29.762 -0.205 0.000 1.433 10 H HN 0.364 nan 8.280 nan 0.000 0.537 11 N N -0.318 118.199 118.700 -0.304 0.000 2.232 11 N HA 0.111 4.836 4.740 -0.025 0.000 0.240 11 N C 0.533 176.128 175.510 0.142 0.000 1.307 11 N CA 0.174 53.166 53.050 -0.096 0.000 0.859 11 N CB 0.026 38.512 38.487 -0.001 0.000 1.260 11 N HN 0.163 nan 8.380 nan 0.000 0.501 12 G N 1.127 109.935 108.800 0.012 0.000 2.563 12 G HA2 0.361 4.306 3.960 -0.025 0.000 0.283 12 G HA3 0.361 4.306 3.960 -0.025 0.000 0.283 12 G C -1.527 172.974 174.900 -0.665 0.000 1.309 12 G CA -1.319 43.694 45.100 -0.144 0.000 1.022 12 G HN -0.118 nan 8.290 nan 0.000 0.501 13 P HA -0.159 nan 4.420 nan 0.000 0.218 13 P C 1.549 178.409 177.300 -0.733 0.000 1.152 13 P CA 1.212 63.315 63.100 -1.662 0.000 0.857 13 P CB 0.243 31.328 31.700 -1.026 0.000 0.787 14 E N -2.045 117.924 120.200 -0.384 0.000 2.418 14 E HA -0.149 4.186 4.350 -0.025 0.000 0.197 14 E C 1.634 178.166 176.600 -0.114 0.000 1.026 14 E CA 0.913 57.189 56.400 -0.206 0.000 0.862 14 E CB -0.517 29.058 29.700 -0.209 0.000 0.799 14 E HN 0.571 nan 8.360 nan 0.000 0.518 15 H N -1.979 117.061 119.070 -0.050 0.000 2.639 15 H HA 0.006 4.549 4.556 -0.022 0.000 0.267 15 H C 1.406 176.828 175.328 0.156 0.000 0.958 15 H CA 0.006 56.091 56.048 0.061 0.000 1.221 15 H CB 0.192 29.997 29.762 0.071 0.000 1.446 15 H HN 0.205 nan 8.280 nan 0.000 0.512 16 W N 2.013 123.409 121.300 0.162 0.000 2.350 16 W HA -0.168 4.478 4.660 -0.023 0.000 0.289 16 W C 2.463 179.074 176.519 0.153 0.000 1.215 16 W CA 1.460 58.901 57.345 0.160 0.000 1.236 16 W CB -1.290 28.203 29.460 0.056 0.000 1.130 16 W HN 0.578 nan 8.180 nan 0.000 0.541 17 H N -0.592 118.652 119.070 0.291 0.000 2.426 17 H HA -0.106 4.435 4.556 -0.024 0.000 0.298 17 H C 1.902 177.295 175.328 0.108 0.000 1.107 17 H CA 2.064 58.215 56.048 0.171 0.000 1.298 17 H CB -0.713 29.100 29.762 0.084 0.000 1.377 17 H HN 0.042 nan 8.280 nan 0.000 0.519 18 K N -0.026 120.069 120.400 -0.508 0.000 2.026 18 K HA -0.129 4.176 4.320 -0.025 0.000 0.208 18 K C 1.436 177.913 176.600 -0.205 0.000 1.048 18 K CA 1.673 57.751 56.287 -0.349 0.000 0.929 18 K CB 0.049 32.359 32.500 -0.316 0.000 0.713 18 K HN 0.339 nan 8.250 nan 0.000 0.439 19 D N -0.930 119.327 120.400 -0.239 0.000 2.271 19 D HA 0.021 4.646 4.640 -0.025 0.000 0.206 19 D C -0.335 175.451 176.300 -0.857 0.000 0.967 19 D CA 0.744 54.398 54.000 -0.576 0.000 0.867 19 D CB 0.377 40.704 40.800 -0.788 0.000 0.960 19 D HN 0.029 nan 8.370 nan 0.000 0.509 20 F N -0.406 119.541 119.950 -0.005 0.000 2.686 20 F HA 0.321 4.832 4.527 -0.027 0.000 0.365 20 F C -1.817 174.010 175.800 0.045 0.000 1.196 20 F CA -2.030 55.965 58.000 -0.008 0.000 1.198 20 F CB 1.894 40.850 39.000 -0.074 0.000 1.454 20 F HN -0.238 nan 8.300 nan 0.000 0.539 21 P HA -0.188 nan 4.420 nan 0.000 0.218 21 P C 1.988 179.372 177.300 0.139 0.000 1.146 21 P CA 1.270 64.450 63.100 0.133 0.000 0.813 21 P CB 0.427 32.171 31.700 0.075 0.000 0.778 22 I N -1.005 119.646 120.570 0.136 0.000 2.850 22 I HA -0.216 3.939 4.170 -0.025 0.000 0.266 22 I C 1.791 177.981 176.117 0.121 0.000 1.257 22 I CA 0.538 61.903 61.300 0.109 0.000 1.465 22 I CB -0.191 37.863 38.000 0.091 0.000 1.091 22 I HN -0.095 nan 8.210 nan 0.000 0.467 23 A N 0.291 123.213 122.820 0.169 0.000 2.076 23 A HA -0.207 4.098 4.320 -0.025 0.000 0.220 23 A C 1.955 179.610 177.584 0.119 0.000 1.160 23 A CA 1.407 53.552 52.037 0.180 0.000 0.653 23 A CB -0.299 18.871 19.000 0.283 0.000 0.801 23 A HN 0.453 nan 8.150 nan 0.000 0.455 24 K N -0.266 120.191 120.400 0.095 0.000 2.514 24 K HA 0.249 4.554 4.320 -0.025 0.000 0.207 24 K C 0.914 177.540 176.600 0.042 0.000 1.035 24 K CA 0.073 56.385 56.287 0.042 0.000 1.113 24 K CB 0.636 33.138 32.500 0.004 0.000 0.846 24 K HN 0.393 nan 8.250 nan 0.000 0.491 25 G N 0.760 109.597 108.800 0.061 0.000 2.570 25 G HA2 -0.030 3.915 3.960 -0.025 0.000 0.276 25 G HA3 -0.030 3.915 3.960 -0.025 0.000 0.276 25 G C 0.536 175.469 174.900 0.054 0.000 1.346 25 G CA -0.297 44.837 45.100 0.057 0.000 1.034 25 G HN 0.097 nan 8.290 nan 0.000 0.512 26 E N -0.610 119.624 120.200 0.057 0.000 2.400 26 E HA -0.003 4.332 4.350 -0.025 0.000 0.195 26 E C 1.317 177.966 176.600 0.081 0.000 1.012 26 E CA 0.334 56.769 56.400 0.058 0.000 0.875 26 E CB 0.322 30.052 29.700 0.050 0.000 0.859 26 E HN 0.652 nan 8.360 nan 0.000 0.498 27 R N 0.606 121.166 120.500 0.100 0.000 2.718 27 R HA 0.275 4.600 4.340 -0.025 0.000 0.307 27 R C -0.118 176.288 176.300 0.177 0.000 1.244 27 R CA -0.414 55.775 56.100 0.148 0.000 1.348 27 R CB 0.338 30.726 30.300 0.147 0.000 1.304 27 R HN -0.228 nan 8.270 nan 0.000 0.663 28 Q N 0.934 120.823 119.800 0.149 0.000 2.306 28 Q HA 0.361 4.686 4.340 -0.025 0.000 0.241 28 Q C -0.397 175.711 176.000 0.180 0.000 0.948 28 Q CA 0.011 55.904 55.803 0.151 0.000 0.886 28 Q CB 1.988 30.788 28.738 0.103 0.000 1.227 28 Q HN 0.334 nan 8.270 nan 0.000 0.457 29 S N 2.068 117.873 115.700 0.175 0.000 2.599 29 S HA 0.657 5.112 4.470 -0.025 0.000 0.294 29 S C -2.342 172.250 174.600 -0.013 0.000 1.094 29 S CA -1.133 57.117 58.200 0.084 0.000 0.931 29 S CB 2.103 65.389 63.200 0.144 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.511 nan 4.420 nan 0.000 0.293 30 P C -1.001 176.116 177.300 -0.304 0.000 1.304 30 P CA -0.447 62.307 63.100 -0.577 0.000 0.767 30 P CB 0.583 31.781 31.700 -0.838 0.000 1.247 31 V N -4.367 115.358 119.914 -0.316 0.000 3.130 31 V HA 0.543 4.648 4.120 -0.025 0.000 0.310 31 V C -0.735 175.277 176.094 -0.136 0.000 1.158 31 V CA -1.111 61.060 62.300 -0.215 0.000 1.029 31 V CB 1.446 33.042 31.823 -0.377 0.000 1.057 31 V HN 0.420 nan 8.190 nan 0.000 0.436 32 D N 1.006 121.329 120.400 -0.128 0.000 2.350 32 D HA 0.413 5.038 4.640 -0.025 0.000 0.249 32 D C -0.381 175.815 176.300 -0.174 0.000 1.119 32 D CA -0.014 53.921 54.000 -0.109 0.000 0.886 32 D CB 0.929 41.673 40.800 -0.092 0.000 1.195 32 D HN 0.637 nan 8.370 nan 0.000 0.437 33 I N 3.262 123.707 120.570 -0.208 0.000 2.287 33 I HA 0.123 4.278 4.170 -0.025 0.000 0.290 33 I C -0.120 175.793 176.117 -0.339 0.000 1.069 33 I CA -0.464 60.612 61.300 -0.373 0.000 1.237 33 I CB 0.910 38.519 38.000 -0.652 0.000 1.418 33 I HN 0.394 nan 8.210 nan 0.000 0.481 34 D N 4.224 124.485 120.400 -0.233 0.000 2.374 34 D HA 0.024 4.649 4.640 -0.025 0.000 0.240 34 D C 1.619 177.834 176.300 -0.142 0.000 1.229 34 D CA -0.075 53.846 54.000 -0.132 0.000 0.895 34 D CB 0.934 41.701 40.800 -0.056 0.000 1.046 34 D HN 0.636 nan 8.370 nan 0.000 0.498 35 T N 0.872 115.328 114.554 -0.164 0.000 2.977 35 T HA -0.208 4.127 4.350 -0.025 0.000 0.271 35 T C 1.244 175.833 174.700 -0.185 0.000 1.105 35 T CA 1.014 63.032 62.100 -0.137 0.000 1.116 35 T CB -0.170 68.640 68.868 -0.097 0.000 0.878 35 T HN 0.511 nan 8.240 nan 0.000 0.509 36 H N 0.004 119.091 119.070 0.028 0.000 2.575 36 H HA 0.237 4.778 4.556 -0.025 0.000 0.267 36 H C 1.473 176.811 175.328 0.016 0.000 0.966 36 H CA 0.932 56.998 56.048 0.031 0.000 1.165 36 H CB 0.470 30.243 29.762 0.019 0.000 1.433 36 H HN 0.462 nan 8.280 nan 0.000 0.544 37 T N -0.180 114.420 114.554 0.076 0.000 3.000 37 T HA 0.234 4.569 4.350 -0.025 0.000 0.248 37 T C 1.182 175.898 174.700 0.027 0.000 1.034 37 T CA 0.119 62.244 62.100 0.041 0.000 1.060 37 T CB 0.329 69.205 68.868 0.014 0.000 0.983 37 T HN 0.278 nan 8.240 nan 0.000 0.482 38 A N 2.204 125.036 122.820 0.020 0.000 2.477 38 A HA 0.409 4.714 4.320 -0.025 0.000 0.246 38 A C 0.303 177.918 177.584 0.052 0.000 1.078 38 A CA 0.129 52.200 52.037 0.056 0.000 0.770 38 A CB 0.175 19.249 19.000 0.124 0.000 1.011 38 A HN 0.173 nan 8.150 nan 0.000 0.494 39 K N 2.325 122.748 120.400 0.038 0.000 2.244 39 K HA 0.242 4.547 4.320 -0.025 0.000 0.260 39 K C -1.012 175.578 176.600 -0.017 0.000 0.951 39 K CA -0.560 55.737 56.287 0.016 0.000 0.826 39 K CB 1.078 33.584 32.500 0.011 0.000 1.108 39 K HN 0.753 nan 8.250 nan 0.000 0.433 40 Y N 2.968 123.178 120.300 -0.150 0.000 2.717 40 Y HA -0.115 4.420 4.550 -0.025 0.000 0.330 40 Y C -0.138 175.691 175.900 -0.117 0.000 1.217 40 Y CA 0.434 58.414 58.100 -0.199 0.000 1.506 40 Y CB 0.521 38.872 38.460 -0.182 0.000 1.268 40 Y HN 0.492 nan 8.280 nan 0.000 0.561 41 D N 8.578 128.525 120.400 -0.755 0.000 2.461 41 D HA 0.284 4.909 4.640 -0.025 0.000 0.240 41 D C -2.137 173.647 176.300 -0.860 0.000 1.094 41 D CA -2.558 51.076 54.000 -0.611 0.000 0.868 41 D CB 1.757 42.395 40.800 -0.270 0.000 1.062 41 D HN 0.339 nan 8.370 nan 0.000 0.530 42 P HA -0.080 nan 4.420 nan 0.000 0.223 42 P C 1.117 178.287 177.300 -0.217 0.000 1.151 42 P CA 0.703 63.506 63.100 -0.495 0.000 0.787 42 P CB 0.227 31.789 31.700 -0.230 0.000 0.788 43 S N -1.525 114.063 115.700 -0.188 0.000 2.562 43 S HA 0.045 4.500 4.470 -0.025 0.000 0.221 43 S C 0.688 175.251 174.600 -0.062 0.000 0.975 43 S CA -0.083 58.061 58.200 -0.093 0.000 0.918 43 S CB -1.146 62.011 63.200 -0.072 0.000 0.772 43 S HN 0.018 nan 8.310 nan 0.000 0.531 44 L N 2.322 123.498 121.223 -0.079 0.000 2.360 44 L HA 0.322 4.648 4.340 -0.025 0.000 0.276 44 L C 0.474 177.356 176.870 0.019 0.000 1.121 44 L CA -0.428 54.408 54.840 -0.006 0.000 0.845 44 L CB 0.505 42.579 42.059 0.025 0.000 1.143 44 L HN 0.074 nan 8.230 nan 0.000 0.452 45 K N 3.943 124.362 120.400 0.032 0.000 2.180 45 K HA 0.237 4.542 4.320 -0.025 0.000 0.251 45 K C -2.198 174.435 176.600 0.056 0.000 1.014 45 K CA -1.319 54.985 56.287 0.029 0.000 0.913 45 K CB 0.154 32.661 32.500 0.012 0.000 1.008 45 K HN 0.291 nan 8.250 nan 0.000 0.490 46 P HA -0.014 nan 4.420 nan 0.000 0.269 46 P C -0.681 176.640 177.300 0.035 0.000 1.209 46 P CA -0.165 62.966 63.100 0.053 0.000 0.776 46 P CB 0.468 32.182 31.700 0.024 0.000 0.876 47 L N 1.846 123.103 121.223 0.056 0.000 2.380 47 L HA 0.241 4.567 4.340 -0.025 0.000 0.273 47 L C 0.346 177.167 176.870 -0.081 0.000 1.138 47 L CA 0.190 55.004 54.840 -0.043 0.000 0.832 47 L CB 0.665 42.690 42.059 -0.056 0.000 1.124 47 L HN 0.391 nan 8.230 nan 0.000 0.454 48 S N 4.135 119.758 115.700 -0.127 0.000 2.596 48 S HA 0.501 4.956 4.470 -0.025 0.000 0.318 48 S C -0.863 173.615 174.600 -0.203 0.000 1.097 48 S CA -0.635 57.486 58.200 -0.133 0.000 1.080 48 S CB 1.176 64.319 63.200 -0.095 0.000 0.991 48 S HN 0.334 nan 8.310 nan 0.000 0.471 49 V N 5.135 124.897 119.914 -0.253 0.000 2.293 49 V HA 0.431 4.536 4.120 -0.025 0.000 0.275 49 V C -0.102 175.763 176.094 -0.382 0.000 1.021 49 V CA -0.621 61.418 62.300 -0.434 0.000 0.815 49 V CB 1.114 32.606 31.823 -0.552 0.000 1.025 49 V HN 0.879 nan 8.190 nan 0.000 0.448 50 S N 4.696 120.249 115.700 -0.245 0.000 2.567 50 S HA 0.441 4.896 4.470 -0.025 0.000 0.262 50 S C 0.140 174.824 174.600 0.139 0.000 1.237 50 S CA -0.397 57.765 58.200 -0.064 0.000 1.093 50 S CB -0.071 63.119 63.200 -0.017 0.000 1.095 50 S HN 0.742 nan 8.310 nan 0.000 0.489 51 Y N 1.267 121.555 120.300 -0.019 0.000 2.658 51 Y HA 0.059 4.595 4.550 -0.022 0.000 0.276 51 Y C 2.022 177.923 175.900 0.002 0.000 1.167 51 Y CA -0.624 57.468 58.100 -0.013 0.000 1.230 51 Y CB 0.344 38.794 38.460 -0.016 0.000 1.144 51 Y HN 0.629 nan 8.280 nan 0.000 0.529 52 D N 0.548 121.032 120.400 0.140 0.000 2.123 52 D HA -0.204 4.421 4.640 -0.025 0.000 0.200 52 D C 1.105 177.449 176.300 0.073 0.000 0.976 52 D CA 1.179 55.228 54.000 0.081 0.000 0.831 52 D CB 0.144 40.971 40.800 0.045 0.000 0.974 52 D HN 0.308 nan 8.370 nan 0.000 0.469 53 Q N 0.313 120.160 119.800 0.078 0.000 2.222 53 Q HA 0.379 4.704 4.340 -0.025 0.000 0.206 53 Q C -0.202 175.853 176.000 0.093 0.000 0.877 53 Q CA -0.249 55.596 55.803 0.071 0.000 0.958 53 Q CB 0.853 29.624 28.738 0.055 0.000 1.075 53 Q HN 0.372 nan 8.270 nan 0.000 0.483 54 A N 0.271 123.159 122.820 0.112 0.000 2.540 54 A HA 0.264 4.569 4.320 -0.025 0.000 0.239 54 A C -0.116 177.615 177.584 0.246 0.000 1.061 54 A CA 0.306 52.439 52.037 0.160 0.000 0.758 54 A CB 0.264 19.323 19.000 0.097 0.000 0.991 54 A HN 0.222 nan 8.150 nan 0.000 0.502 55 T N 2.559 117.309 114.554 0.328 0.000 2.977 55 T HA 0.433 4.768 4.350 -0.025 0.000 0.346 55 T C 0.226 175.015 174.700 0.149 0.000 1.140 55 T CA -0.101 62.126 62.100 0.211 0.000 1.040 55 T CB 0.445 69.387 68.868 0.123 0.000 1.046 55 T HN 0.923 nan 8.240 nan 0.000 0.494 56 S N 3.118 118.756 115.700 -0.105 0.000 2.576 56 S HA 0.451 4.906 4.470 -0.025 0.000 0.276 56 S C 0.815 175.274 174.600 -0.235 0.000 1.339 56 S CA -0.724 57.136 58.200 -0.566 0.000 1.039 56 S CB 0.832 63.728 63.200 -0.507 0.000 0.902 56 S HN 0.584 nan 8.310 nan 0.000 0.516 57 L N 1.042 122.129 121.223 -0.228 0.000 2.588 57 L HA 0.404 4.730 4.340 -0.025 0.000 0.194 57 L C 0.925 177.760 176.870 -0.057 0.000 1.070 57 L CA -0.087 54.693 54.840 -0.099 0.000 0.852 57 L CB 0.050 42.068 42.059 -0.069 0.000 1.199 57 L HN 0.877 nan 8.230 nan 0.000 0.486 58 R N -0.667 119.787 120.500 -0.076 0.000 2.747 58 R HA 0.574 4.899 4.340 -0.025 0.000 0.272 58 R C -1.478 174.755 176.300 -0.113 0.000 1.032 58 R CA -0.741 55.341 56.100 -0.030 0.000 0.896 58 R CB 1.836 32.111 30.300 -0.041 0.000 1.253 58 R HN -0.067 nan 8.270 nan 0.000 0.461 59 I N 1.596 122.074 120.570 -0.155 0.000 2.465 59 I HA 0.500 4.655 4.170 -0.025 0.000 0.291 59 I C -1.679 174.329 176.117 -0.182 0.000 1.014 59 I CA -1.452 59.678 61.300 -0.283 0.000 1.093 59 I CB 1.897 39.515 38.000 -0.637 0.000 1.267 59 I HN 0.645 nan 8.210 nan 0.000 0.431 60 L N 8.293 129.442 121.223 -0.124 0.000 2.381 60 L HA 0.516 4.841 4.340 -0.025 0.000 0.274 60 L C -0.956 175.892 176.870 -0.036 0.000 0.988 60 L CA -0.273 54.517 54.840 -0.084 0.000 0.824 60 L CB 1.560 43.571 42.059 -0.081 0.000 1.263 60 L HN 0.573 nan 8.230 nan 0.000 0.410 61 N N 3.005 121.680 118.700 -0.041 0.000 2.401 61 N HA 0.080 4.806 4.740 -0.025 0.000 0.255 61 N C -0.029 175.444 175.510 -0.062 0.000 1.110 61 N CA 0.005 53.047 53.050 -0.013 0.000 0.949 61 N CB 0.585 39.063 38.487 -0.014 0.000 1.110 61 N HN 0.790 nan 8.380 nan 0.000 0.490 62 N N 2.917 121.540 118.700 -0.129 0.000 2.235 62 N HA 0.157 4.882 4.740 -0.025 0.000 0.209 62 N C 0.997 176.390 175.510 -0.196 0.000 1.122 62 N CA 0.218 53.151 53.050 -0.196 0.000 0.845 62 N CB 0.081 38.391 38.487 -0.294 0.000 1.004 62 N HN 0.606 nan 8.380 nan 0.000 0.499 63 G N 0.464 109.211 108.800 -0.088 0.000 2.176 63 G HA2 -0.345 3.600 3.960 -0.025 0.000 0.253 63 G HA3 -0.345 3.600 3.960 -0.025 0.000 0.253 63 G C 0.648 175.650 174.900 0.170 0.000 0.979 63 G CA 0.708 45.824 45.100 0.027 0.000 0.641 63 G HN 0.757 nan 8.290 nan 0.000 0.530 64 H N -2.145 117.023 119.070 0.164 0.000 3.329 64 H HA 0.704 5.261 4.556 0.001 0.000 0.234 64 H C 0.847 176.340 175.328 0.276 0.000 0.957 64 H CA 0.941 57.177 56.048 0.312 0.000 1.066 64 H CB 0.304 30.160 29.762 0.156 0.000 1.435 64 H HN 1.309 nan 8.280 nan 0.000 0.513 65 A N 1.192 123.972 122.820 -0.065 0.000 2.594 65 A HA 0.529 4.834 4.320 -0.025 0.000 0.307 65 A C -1.901 175.698 177.584 0.025 0.000 1.203 65 A CA -0.582 51.452 52.037 -0.006 0.000 0.644 65 A CB 0.708 19.674 19.000 -0.058 0.000 1.349 65 A HN 0.263 nan 8.150 nan 0.000 0.510 66 F N -0.070 119.929 119.950 0.082 0.000 2.495 66 F HA 0.731 5.230 4.527 -0.047 0.000 0.327 66 F C -0.597 175.196 175.800 -0.012 0.000 1.103 66 F CA -0.957 57.019 58.000 -0.040 0.000 0.949 66 F CB 1.069 39.995 39.000 -0.123 0.000 1.142 66 F HN 0.452 nan 8.300 nan 0.000 0.457 67 N N 2.308 121.035 118.700 0.045 0.000 2.408 67 N HA 0.514 5.239 4.740 -0.025 0.000 0.280 67 N C -1.456 173.974 175.510 -0.134 0.000 1.002 67 N CA -0.956 52.074 53.050 -0.034 0.000 0.907 67 N CB 2.378 40.836 38.487 -0.049 0.000 1.161 67 N HN 0.452 nan 8.380 nan 0.000 0.488 68 V N 2.440 122.141 119.914 -0.355 0.000 2.385 68 V HA 0.150 4.255 4.120 -0.025 0.000 0.269 68 V C 0.042 175.886 176.094 -0.416 0.000 1.043 68 V CA -0.295 61.659 62.300 -0.576 0.000 0.906 68 V CB 0.590 31.707 31.823 -1.177 0.000 0.995 68 V HN 0.675 nan 8.190 nan 0.000 0.467 69 E N 4.232 124.241 120.200 -0.318 0.000 2.204 69 E HA 0.634 4.969 4.350 -0.025 0.000 0.276 69 E C -1.303 175.122 176.600 -0.291 0.000 0.974 69 E CA -0.399 55.910 56.400 -0.153 0.000 0.815 69 E CB 1.813 31.454 29.700 -0.100 0.000 1.119 69 E HN 0.496 nan 8.360 nan 0.000 0.393 70 F N 0.681 120.614 119.950 -0.028 0.000 2.538 70 F HA 0.187 4.700 4.527 -0.024 0.000 0.325 70 F C 0.369 176.189 175.800 0.034 0.000 1.066 70 F CA -1.041 56.965 58.000 0.011 0.000 0.946 70 F CB 1.272 40.273 39.000 0.002 0.000 1.199 70 F HN 0.302 nan 8.300 nan 0.000 0.473 71 D N 2.114 122.633 120.400 0.200 0.000 2.344 71 D HA 0.037 4.662 4.640 -0.025 0.000 0.253 71 D C 0.095 176.509 176.300 0.191 0.000 1.255 71 D CA 0.095 54.187 54.000 0.153 0.000 0.894 71 D CB 0.384 41.248 40.800 0.107 0.000 1.067 71 D HN 0.566 nan 8.370 nan 0.000 0.492 72 D N 0.824 121.356 120.400 0.219 0.000 2.424 72 D HA -0.081 4.544 4.640 -0.025 0.000 0.220 72 D C 0.963 177.437 176.300 0.288 0.000 1.150 72 D CA -0.177 53.984 54.000 0.270 0.000 0.831 72 D CB -0.312 40.754 40.800 0.443 0.000 0.981 72 D HN 0.181 nan 8.370 nan 0.000 0.500 73 S N -1.248 114.573 115.700 0.201 0.000 2.607 73 S HA 0.027 4.482 4.470 -0.025 0.000 0.224 73 S C 0.660 175.341 174.600 0.135 0.000 0.969 73 S CA -0.061 58.242 58.200 0.171 0.000 0.927 73 S CB -0.157 63.112 63.200 0.115 0.000 0.772 73 S HN 0.304 nan 8.310 nan 0.000 0.533 74 Q N -0.055 119.816 119.800 0.118 0.000 2.472 74 Q HA 0.251 4.577 4.340 -0.025 0.000 0.281 74 Q C -2.031 173.995 176.000 0.044 0.000 0.997 74 Q CA -0.802 55.046 55.803 0.074 0.000 0.828 74 Q CB 1.546 30.321 28.738 0.061 0.000 1.443 74 Q HN 0.083 nan 8.270 nan 0.000 0.390 75 D N 2.341 122.749 120.400 0.013 0.000 2.385 75 D HA 0.078 4.703 4.640 -0.025 0.000 0.260 75 D C -0.031 176.273 176.300 0.008 0.000 1.326 75 D CA 0.799 54.790 54.000 -0.016 0.000 1.023 75 D CB 0.563 41.345 40.800 -0.031 0.000 1.083 75 D HN 0.316 nan 8.370 nan 0.000 0.517 76 K N 0.838 121.249 120.400 0.019 0.000 3.334 76 K HA 0.405 4.711 4.320 -0.025 0.000 0.249 76 K C 0.308 176.940 176.600 0.054 0.000 1.231 76 K CA -0.480 55.832 56.287 0.043 0.000 1.266 76 K CB 0.090 32.629 32.500 0.065 0.000 2.012 76 K HN 0.162 nan 8.250 nan 0.000 0.440 77 A N 2.688 125.538 122.820 0.050 0.000 2.438 77 A HA 0.361 4.666 4.320 -0.025 0.000 0.280 77 A C -0.124 177.550 177.584 0.150 0.000 1.160 77 A CA -0.237 51.861 52.037 0.101 0.000 0.821 77 A CB -0.706 18.193 19.000 -0.168 0.000 1.101 77 A HN 0.251 nan 8.150 nan 0.000 0.515 78 V N 1.587 121.620 119.914 0.198 0.000 2.789 78 V HA 0.705 4.811 4.120 -0.025 0.000 0.311 78 V C -0.483 175.641 176.094 0.050 0.000 1.073 78 V CA -1.006 61.365 62.300 0.119 0.000 0.921 78 V CB 1.699 33.528 31.823 0.009 0.000 1.009 78 V HN 0.672 nan 8.190 nan 0.000 0.426 79 L N 4.730 125.921 121.223 -0.053 0.000 2.282 79 L HA 0.710 5.036 4.340 -0.025 0.000 0.288 79 L C 0.018 176.792 176.870 -0.161 0.000 1.033 79 L CA -0.352 54.330 54.840 -0.264 0.000 0.807 79 L CB 1.485 43.145 42.059 -0.665 0.000 1.209 79 L HN 1.053 nan 8.230 nan 0.000 0.423 80 K N 2.429 122.736 120.400 -0.155 0.000 2.367 80 K HA 0.868 5.174 4.320 -0.025 0.000 0.272 80 K C -0.053 176.475 176.600 -0.120 0.000 1.046 80 K CA -0.354 55.876 56.287 -0.096 0.000 0.895 80 K CB 1.567 34.042 32.500 -0.043 0.000 1.512 80 K HN 0.600 nan 8.250 nan 0.000 0.433 81 G N -0.623 108.131 108.800 -0.076 0.000 2.645 81 G HA2 0.138 4.084 3.960 -0.025 0.000 0.239 81 G HA3 0.138 4.084 3.960 -0.025 0.000 0.239 81 G C 0.607 175.457 174.900 -0.084 0.000 1.331 81 G CA 0.399 45.462 45.100 -0.062 0.000 0.890 81 G HN 1.751 nan 8.290 nan 0.000 0.572 82 G N -0.807 107.977 108.800 -0.027 0.000 2.622 82 G HA2 -0.073 3.873 3.960 -0.025 0.000 0.307 82 G HA3 -0.073 3.873 3.960 -0.025 0.000 0.307 82 G C -0.343 174.569 174.900 0.019 0.000 1.226 82 G CA 1.784 46.902 45.100 0.030 0.000 0.997 82 G HN 1.582 nan 8.290 nan 0.000 0.551 83 P HA 0.265 nan 4.420 nan 0.000 0.255 83 P C 0.720 177.993 177.300 -0.045 0.000 1.248 83 P CA 0.299 63.395 63.100 -0.007 0.000 0.807 83 P CB 0.044 31.749 31.700 0.008 0.000 1.150 84 L N 0.507 121.674 121.223 -0.094 0.000 2.371 84 L HA 0.298 4.623 4.340 -0.025 0.000 0.272 84 L C -0.044 176.848 176.870 0.037 0.000 1.124 84 L CA -0.293 54.510 54.840 -0.061 0.000 0.816 84 L CB 0.300 42.249 42.059 -0.184 0.000 1.129 84 L HN -0.232 nan 8.230 nan 0.000 0.448 85 D N 1.648 122.116 120.400 0.113 0.000 2.217 85 D HA 0.594 5.220 4.640 -0.025 0.000 0.243 85 D C 0.505 176.851 176.300 0.078 0.000 1.054 85 D CA 0.418 54.462 54.000 0.072 0.000 0.838 85 D CB 1.808 42.632 40.800 0.039 0.000 1.162 85 D HN 0.770 nan 8.370 nan 0.000 0.472 86 G N 1.731 110.540 108.800 0.013 0.000 2.553 86 G HA2 -0.183 3.763 3.960 -0.025 0.000 0.242 86 G HA3 -0.183 3.763 3.960 -0.025 0.000 0.242 86 G C -0.438 174.456 174.900 -0.010 0.000 1.277 86 G CA -0.462 44.611 45.100 -0.044 0.000 0.910 86 G HN 0.573 nan 8.290 nan 0.000 0.576 87 T N 0.606 115.095 114.554 -0.108 0.000 2.807 87 T HA 0.628 4.963 4.350 -0.025 0.000 0.279 87 T C -1.071 173.514 174.700 -0.193 0.000 0.993 87 T CA -0.066 61.986 62.100 -0.081 0.000 0.970 87 T CB 1.271 70.070 68.868 -0.115 0.000 0.950 87 T HN 0.498 nan 8.240 nan 0.000 0.441 88 Y N 1.554 121.740 120.300 -0.189 0.000 2.341 88 Y HA 0.501 5.035 4.550 -0.026 0.000 0.338 88 Y C 0.794 176.569 175.900 -0.207 0.000 0.965 88 Y CA -1.145 56.832 58.100 -0.205 0.000 1.108 88 Y CB 1.493 39.868 38.460 -0.142 0.000 1.180 88 Y HN 0.277 nan 8.280 nan 0.000 0.458 89 R N 2.661 122.957 120.500 -0.339 0.000 2.312 89 R HA 0.310 4.635 4.340 -0.025 0.000 0.311 89 R C -0.994 175.197 176.300 -0.180 0.000 1.004 89 R CA -1.076 54.800 56.100 -0.374 0.000 0.902 89 R CB 1.079 30.871 30.300 -0.845 0.000 1.073 89 R HN 0.552 nan 8.270 nan 0.000 0.457 90 L N 4.834 126.016 121.223 -0.070 0.000 2.513 90 L HA 0.041 4.366 4.340 -0.025 0.000 0.272 90 L C 0.593 177.389 176.870 -0.123 0.000 1.187 90 L CA 0.918 55.560 54.840 -0.329 0.000 0.895 90 L CB 0.484 42.193 42.059 -0.582 0.000 1.147 90 L HN 0.797 nan 8.230 nan 0.000 0.483 91 I N 2.598 123.164 120.570 -0.007 0.000 3.718 91 I HA 0.191 4.346 4.170 -0.025 0.000 0.297 91 I C -0.240 175.986 176.117 0.181 0.000 1.220 91 I CA 0.083 61.495 61.300 0.187 0.000 1.381 91 I CB 0.276 38.460 38.000 0.307 0.000 1.238 91 I HN 0.875 nan 8.210 nan 0.000 0.448 92 Q N 0.381 120.252 119.800 0.117 0.000 2.633 92 Q HA 0.401 4.726 4.340 -0.025 0.000 0.289 92 Q C -1.207 174.898 176.000 0.175 0.000 0.940 92 Q CA -0.799 55.114 55.803 0.183 0.000 0.785 92 Q CB 1.326 30.112 28.738 0.080 0.000 1.467 92 Q HN 0.171 nan 8.270 nan 0.000 0.401 93 F N -1.048 119.013 119.950 0.184 0.000 2.593 93 F HA 0.927 5.443 4.527 -0.019 0.000 0.320 93 F C -0.731 175.060 175.800 -0.015 0.000 1.060 93 F CA -0.625 57.375 58.000 -0.001 0.000 0.940 93 F CB 1.876 40.838 39.000 -0.063 0.000 1.268 93 F HN 0.869 nan 8.300 nan 0.000 0.475 94 H N -0.633 118.522 119.070 0.141 0.000 2.933 94 H HA 0.629 5.173 4.556 -0.019 0.000 0.310 94 H C -2.248 172.905 175.328 -0.290 0.000 1.351 94 H CA -1.133 54.858 56.048 -0.095 0.000 1.137 94 H CB 1.696 31.404 29.762 -0.091 0.000 1.853 94 H HN 0.655 nan 8.280 nan 0.000 0.539 95 F N -0.226 119.702 119.950 -0.037 0.000 2.611 95 F HA 0.477 4.985 4.527 -0.032 0.000 0.324 95 F C 0.176 175.998 175.800 0.037 0.000 1.061 95 F CA -0.693 57.382 58.000 0.125 0.000 0.954 95 F CB 1.861 41.111 39.000 0.417 0.000 1.301 95 F HN 0.413 nan 8.300 nan 0.000 0.482 96 H N 0.027 119.411 119.070 0.524 0.000 2.600 96 H HA 0.379 4.924 4.556 -0.019 0.000 0.357 96 H C -1.487 174.142 175.328 0.502 0.000 1.106 96 H CA -0.892 55.350 56.048 0.324 0.000 1.193 96 H CB 2.116 32.040 29.762 0.270 0.000 1.594 96 H HN 0.811 nan 8.280 nan 0.000 0.526 97 W N 1.420 122.970 121.300 0.418 0.000 3.042 97 W HA 0.676 5.311 4.660 -0.043 0.000 0.342 97 W C -0.792 175.932 176.519 0.340 0.000 1.240 97 W CA -1.347 56.196 57.345 0.330 0.000 1.166 97 W CB 0.515 30.188 29.460 0.354 0.000 1.469 97 W HN 0.690 nan 8.180 nan 0.000 0.579 98 G N -0.177 108.898 108.800 0.459 0.000 2.601 98 G HA2 0.422 4.367 3.960 -0.025 0.000 0.317 98 G HA3 0.422 4.367 3.960 -0.025 0.000 0.317 98 G C 0.254 175.387 174.900 0.389 0.000 1.246 98 G CA -0.426 44.902 45.100 0.380 0.000 1.012 98 G HN 0.915 nan 8.290 nan 0.000 0.494 99 S N -1.433 114.452 115.700 0.309 0.000 2.527 99 S HA 0.260 4.715 4.470 -0.025 0.000 0.222 99 S C 0.456 175.164 174.600 0.181 0.000 0.985 99 S CA 0.286 58.631 58.200 0.241 0.000 0.921 99 S CB -0.095 63.227 63.200 0.203 0.000 0.772 99 S HN 0.190 nan 8.310 nan 0.000 0.529 100 L N 1.225 122.546 121.223 0.164 0.000 2.469 100 L HA 0.479 4.804 4.340 -0.025 0.000 0.256 100 L C -0.121 176.799 176.870 0.083 0.000 1.006 100 L CA -0.441 54.462 54.840 0.105 0.000 0.832 100 L CB 1.499 43.610 42.059 0.087 0.000 1.421 100 L HN -0.106 nan 8.230 nan 0.000 0.410 101 D N 1.112 121.542 120.400 0.050 0.000 2.263 101 D HA -0.066 4.559 4.640 -0.025 0.000 0.208 101 D C 1.640 177.939 176.300 -0.001 0.000 0.971 101 D CA 1.360 55.377 54.000 0.029 0.000 0.867 101 D CB 0.276 41.084 40.800 0.013 0.000 0.929 101 D HN 0.826 nan 8.370 nan 0.000 0.492 102 G N -0.112 108.682 108.800 -0.010 0.000 2.920 102 G HA2 -0.038 3.907 3.960 -0.025 0.000 0.208 102 G HA3 -0.038 3.907 3.960 -0.025 0.000 0.208 102 G C 0.511 175.355 174.900 -0.093 0.000 1.159 102 G CA 0.028 45.097 45.100 -0.051 0.000 0.784 102 G HN 0.372 nan 8.290 nan 0.000 0.535 103 Q N -3.196 116.550 119.800 -0.090 0.000 2.511 103 Q HA 0.635 4.961 4.340 -0.025 0.000 0.289 103 Q C 0.129 175.957 176.000 -0.288 0.000 1.021 103 Q CA -0.529 55.112 55.803 -0.269 0.000 0.785 103 Q CB 1.717 30.341 28.738 -0.190 0.000 1.472 103 Q HN 0.310 nan 8.270 nan 0.000 0.411 104 G N 0.584 108.945 108.800 -0.732 0.000 3.505 104 G HA2 -0.165 3.780 3.960 -0.025 0.000 0.210 104 G HA3 -0.165 3.780 3.960 -0.025 0.000 0.210 104 G C 0.056 174.810 174.900 -0.244 0.000 1.047 104 G CA 0.054 44.908 45.100 -0.410 0.000 0.884 104 G HN 1.114 nan 8.290 nan 0.000 0.434 105 S N 0.663 116.282 115.700 -0.134 0.000 2.593 105 S HA 0.554 5.010 4.470 -0.025 0.000 0.269 105 S C 0.841 175.467 174.600 0.043 0.000 1.334 105 S CA 0.733 59.016 58.200 0.138 0.000 1.015 105 S CB 2.016 65.455 63.200 0.398 0.000 0.912 105 S HN 0.419 nan 8.310 nan 0.000 0.541 106 E N 0.878 121.187 120.200 0.182 0.000 2.065 106 E HA 0.026 4.361 4.350 -0.025 0.000 0.191 106 E C -0.138 176.451 176.600 -0.018 0.000 0.960 106 E CA 0.417 56.870 56.400 0.087 0.000 0.824 106 E CB -0.234 29.456 29.700 -0.016 0.000 0.793 106 E HN 0.793 nan 8.360 nan 0.000 0.459 107 H N 0.922 120.096 119.070 0.174 0.000 2.815 107 H HA 0.087 4.628 4.556 -0.025 0.000 0.350 107 H C 0.072 175.579 175.328 0.300 0.000 1.080 107 H CA 0.539 56.706 56.048 0.198 0.000 1.433 107 H CB 0.723 30.608 29.762 0.204 0.000 1.432 107 H HN 0.049 nan 8.280 nan 0.000 0.592 108 T N -0.631 114.049 114.554 0.210 0.000 2.908 108 T HA 0.616 4.952 4.350 -0.025 0.000 0.290 108 T C -0.725 173.959 174.700 -0.027 0.000 1.034 108 T CA -1.038 61.091 62.100 0.048 0.000 1.010 108 T CB 1.321 70.164 68.868 -0.043 0.000 1.068 108 T HN 0.276 nan 8.240 nan 0.000 0.481 109 V N 2.493 122.334 119.914 -0.121 0.000 2.378 109 V HA 0.335 4.440 4.120 -0.025 0.000 0.288 109 V C -0.471 175.540 176.094 -0.138 0.000 1.016 109 V CA -0.702 61.498 62.300 -0.166 0.000 0.840 109 V CB 0.893 32.651 31.823 -0.109 0.000 0.994 109 V HN 1.116 nan 8.190 nan 0.000 0.431 110 D N 5.224 125.547 120.400 -0.128 0.000 2.704 110 D HA -0.186 4.440 4.640 -0.025 0.000 0.232 110 D C 1.057 177.312 176.300 -0.075 0.000 1.183 110 D CA 0.846 54.805 54.000 -0.068 0.000 0.647 110 D CB -0.411 40.382 40.800 -0.012 0.000 1.013 110 D HN 0.810 nan 8.370 nan 0.000 0.415 111 K N -2.628 117.719 120.400 -0.088 0.000 3.529 111 K HA -0.269 4.036 4.320 -0.025 0.000 0.313 111 K C 0.570 177.098 176.600 -0.121 0.000 1.316 111 K CA 1.276 57.512 56.287 -0.085 0.000 0.988 111 K CB -1.343 31.120 32.500 -0.062 0.000 1.252 111 K HN 0.606 nan 8.250 nan 0.000 0.438 112 K N 2.478 122.779 120.400 -0.166 0.000 2.383 112 K HA 0.100 4.405 4.320 -0.025 0.000 0.286 112 K C -0.428 175.984 176.600 -0.312 0.000 1.051 112 K CA 0.125 56.253 56.287 -0.264 0.000 0.974 112 K CB 0.451 32.736 32.500 -0.359 0.000 0.968 112 K HN -0.011 nan 8.250 nan 0.000 0.475 113 K N 3.850 124.072 120.400 -0.297 0.000 2.227 113 K HA 0.144 4.449 4.320 -0.025 0.000 0.280 113 K C -0.750 175.652 176.600 -0.329 0.000 1.041 113 K CA -0.498 55.625 56.287 -0.273 0.000 0.905 113 K CB 0.710 33.036 32.500 -0.289 0.000 1.068 113 K HN 0.385 nan 8.250 nan 0.000 0.470 114 Y N 0.215 120.397 120.300 -0.197 0.000 2.334 114 Y HA 0.115 4.650 4.550 -0.025 0.000 0.325 114 Y C 1.511 177.382 175.900 -0.048 0.000 1.308 114 Y CA -0.040 57.998 58.100 -0.104 0.000 1.389 114 Y CB 0.859 39.295 38.460 -0.039 0.000 1.328 114 Y HN 0.724 nan 8.280 nan 0.000 0.532 115 A N 0.861 123.792 122.820 0.185 0.000 2.015 115 A HA 0.348 4.653 4.320 -0.025 0.000 0.219 115 A C 0.817 178.515 177.584 0.191 0.000 1.163 115 A CA 1.580 53.691 52.037 0.123 0.000 0.646 115 A CB -0.545 18.511 19.000 0.093 0.000 0.806 115 A HN 0.742 nan 8.150 nan 0.000 0.448 116 A N -1.706 121.277 122.820 0.271 0.000 2.564 116 A HA 0.674 4.979 4.320 -0.025 0.000 0.291 116 A C -1.028 176.800 177.584 0.406 0.000 1.102 116 A CA -0.280 51.979 52.037 0.369 0.000 0.660 116 A CB 0.793 20.018 19.000 0.375 0.000 1.283 116 A HN 0.206 nan 8.150 nan 0.000 0.430 117 E N 0.045 120.510 120.200 0.442 0.000 2.278 117 E HA 0.492 4.827 4.350 -0.025 0.000 0.272 117 E C -2.054 174.663 176.600 0.195 0.000 0.890 117 E CA -0.652 55.926 56.400 0.298 0.000 0.770 117 E CB 1.770 31.613 29.700 0.238 0.000 1.212 117 E HN 0.700 nan 8.360 nan 0.000 0.415 118 L N 4.701 125.961 121.223 0.062 0.000 2.289 118 L HA 0.402 4.727 4.340 -0.025 0.000 0.285 118 L C -1.407 175.388 176.870 -0.126 0.000 1.049 118 L CA -0.059 54.611 54.840 -0.283 0.000 0.804 118 L CB 0.848 42.714 42.059 -0.321 0.000 1.195 118 L HN 0.617 nan 8.230 nan 0.000 0.428 119 H N 5.622 124.542 119.070 -0.251 0.000 2.587 119 H HA 0.469 5.010 4.556 -0.026 0.000 0.325 119 H C -1.045 174.146 175.328 -0.228 0.000 1.012 119 H CA -0.876 55.074 56.048 -0.163 0.000 1.213 119 H CB 1.292 30.982 29.762 -0.121 0.000 1.431 119 H HN 0.480 nan 8.280 nan 0.000 0.492 120 L N 4.521 125.776 121.223 0.054 0.000 2.265 120 L HA 0.285 4.610 4.340 -0.025 0.000 0.289 120 L C -0.414 176.435 176.870 -0.036 0.000 1.033 120 L CA -0.661 54.194 54.840 0.026 0.000 0.814 120 L CB 1.215 43.338 42.059 0.107 0.000 1.203 120 L HN 0.359 nan 8.230 nan 0.000 0.423 121 V N 2.833 122.685 119.914 -0.105 0.000 2.394 121 V HA 0.412 4.517 4.120 -0.025 0.000 0.282 121 V C -0.566 175.453 176.094 -0.125 0.000 1.031 121 V CA -0.639 61.666 62.300 0.008 0.000 0.881 121 V CB 1.050 32.976 31.823 0.172 0.000 0.982 121 V HN 0.653 nan 8.190 nan 0.000 0.451 122 H N 3.287 122.444 119.070 0.146 0.000 2.717 122 H HA 0.601 5.144 4.556 -0.022 0.000 0.366 122 H C -0.809 174.735 175.328 0.361 0.000 1.132 122 H CA -0.704 55.449 56.048 0.175 0.000 1.180 122 H CB 1.503 31.313 29.762 0.080 0.000 1.678 122 H HN 0.789 nan 8.280 nan 0.000 0.537 123 W N 1.498 123.029 121.300 0.385 0.000 2.666 123 W HA 0.435 5.079 4.660 -0.026 0.000 0.334 123 W C -0.633 175.933 176.519 0.078 0.000 1.051 123 W CA -0.915 56.598 57.345 0.280 0.000 1.224 123 W CB 0.900 30.517 29.460 0.262 0.000 1.405 123 W HN 0.465 nan 8.180 nan 0.000 0.513 124 N N 3.274 121.977 118.700 0.006 0.000 2.434 124 N HA -0.026 4.699 4.740 -0.025 0.000 0.268 124 N C 0.621 176.033 175.510 -0.163 0.000 1.256 124 N CA 0.614 53.310 53.050 -0.590 0.000 0.914 124 N CB 0.846 38.984 38.487 -0.581 0.000 1.088 124 N HN 0.550 nan 8.380 nan 0.000 0.478 128 Y N 1.529 121.872 120.300 0.072 0.000 2.457 128 Y HA 0.303 4.838 4.550 -0.025 0.000 0.263 128 Y C 1.794 177.743 175.900 0.083 0.000 1.164 128 Y CA 0.193 58.331 58.100 0.064 0.000 1.274 128 Y CB 1.383 39.860 38.460 0.028 0.000 1.097 128 Y HN 0.441 nan 8.280 nan 0.000 0.523 129 G N 1.087 110.063 108.800 0.293 0.000 2.708 129 G HA2 -0.374 3.572 3.960 -0.025 0.000 0.229 129 G HA3 -0.374 3.572 3.960 -0.025 0.000 0.229 129 G C -0.117 174.821 174.900 0.062 0.000 1.236 129 G CA 0.761 45.987 45.100 0.210 0.000 0.749 129 G HN 0.511 nan 8.290 nan 0.000 0.515 130 D N -1.750 118.509 120.400 -0.235 0.000 2.583 130 D HA 0.590 5.215 4.640 -0.025 0.000 0.248 130 D C 0.656 176.420 176.300 -0.893 0.000 1.209 130 D CA -0.319 53.233 54.000 -0.747 0.000 0.848 130 D CB 0.143 40.738 40.800 -0.342 0.000 1.431 130 D HN 0.271 nan 8.370 nan 0.000 0.436 131 F N 0.985 120.163 119.950 -1.286 0.000 2.120 131 F HA 0.003 4.518 4.527 -0.019 0.000 0.300 131 F C 2.121 177.719 175.800 -0.338 0.000 1.095 131 F CA 2.535 60.057 58.000 -0.797 0.000 1.249 131 F CB -0.337 38.296 39.000 -0.610 0.000 0.995 131 F HN 0.515 nan 8.300 nan 0.000 0.480 132 G N 0.165 108.858 108.800 -0.179 0.000 2.422 132 G HA2 -0.217 3.729 3.960 -0.025 0.000 0.218 132 G HA3 -0.217 3.729 3.960 -0.025 0.000 0.218 132 G C 1.750 176.521 174.900 -0.216 0.000 1.146 132 G CA 0.594 45.606 45.100 -0.146 0.000 0.769 132 G HN 0.197 nan 8.290 nan 0.000 0.547 133 K N 0.753 121.033 120.400 -0.200 0.000 2.103 133 K HA 0.142 4.447 4.320 -0.025 0.000 0.204 133 K C 2.895 179.337 176.600 -0.263 0.000 1.052 133 K CA 0.939 57.121 56.287 -0.175 0.000 0.945 133 K CB -0.478 31.975 32.500 -0.078 0.000 0.722 133 K HN 0.248 nan 8.250 nan 0.000 0.443 134 A N 1.491 124.164 122.820 -0.245 0.000 1.908 134 A HA -0.130 4.175 4.320 -0.025 0.000 0.218 134 A C 2.020 179.393 177.584 -0.352 0.000 1.181 134 A CA 1.857 53.761 52.037 -0.222 0.000 0.627 134 A CB -0.713 18.289 19.000 0.003 0.000 0.818 134 A HN 0.172 nan 8.150 nan 0.000 0.445 135 V N -2.814 116.830 119.914 -0.451 0.000 3.570 135 V HA 0.091 4.196 4.120 -0.025 0.000 0.293 135 V C 0.867 176.810 176.094 -0.252 0.000 1.237 135 V CA 1.151 63.225 62.300 -0.377 0.000 1.226 135 V CB -0.950 30.585 31.823 -0.479 0.000 1.028 135 V HN 0.593 nan 8.190 nan 0.000 0.430 136 Q N -0.064 119.574 119.800 -0.270 0.000 2.171 136 Q HA 0.319 4.644 4.340 -0.025 0.000 0.218 136 Q C -0.251 175.601 176.000 -0.246 0.000 0.822 136 Q CA -0.092 55.582 55.803 -0.214 0.000 0.987 136 Q CB 0.783 29.407 28.738 -0.191 0.000 1.144 136 Q HN 0.684 nan 8.270 nan 0.000 0.494 137 Q N 0.409 120.020 119.800 -0.315 0.000 2.377 137 Q HA 0.255 4.581 4.340 -0.025 0.000 0.271 137 Q C -2.114 173.801 176.000 -0.140 0.000 1.077 137 Q CA -2.126 53.487 55.803 -0.315 0.000 0.820 137 Q CB 1.600 29.904 28.738 -0.724 0.000 1.347 137 Q HN -0.103 nan 8.270 nan 0.000 0.444 138 P HA -0.122 nan 4.420 nan 0.000 0.226 138 P C 0.068 177.395 177.300 0.045 0.000 1.153 138 P CA 1.234 64.334 63.100 0.000 0.000 0.777 138 P CB 0.371 32.082 31.700 0.019 0.000 0.794 139 D N -1.590 118.868 120.400 0.098 0.000 2.696 139 D HA 0.149 4.775 4.640 -0.025 0.000 0.269 139 D C 1.536 178.027 176.300 0.319 0.000 1.319 139 D CA -0.506 53.614 54.000 0.200 0.000 0.826 139 D CB -0.924 40.008 40.800 0.220 0.000 1.086 139 D HN 0.001 nan 8.370 nan 0.000 0.481 140 G N 0.182 109.095 108.800 0.188 0.000 2.464 140 G HA2 0.136 4.082 3.960 -0.025 0.000 0.217 140 G HA3 0.136 4.082 3.960 -0.025 0.000 0.217 140 G C 0.591 175.671 174.900 0.300 0.000 1.138 140 G CA 0.272 45.492 45.100 0.199 0.000 0.793 140 G HN 0.290 nan 8.290 nan 0.000 0.539 141 L N -0.133 121.253 121.223 0.271 0.000 2.370 141 L HA 0.738 5.063 4.340 -0.025 0.000 0.266 141 L C -0.672 176.237 176.870 0.065 0.000 1.002 141 L CA -1.119 53.876 54.840 0.257 0.000 0.818 141 L CB 2.484 44.584 42.059 0.069 0.000 1.325 141 L HN 0.016 nan 8.230 nan 0.000 0.418 142 A N 2.282 125.057 122.820 -0.075 0.000 2.343 142 A HA 0.769 5.074 4.320 -0.025 0.000 0.308 142 A C -1.039 176.379 177.584 -0.277 0.000 1.092 142 A CA -0.467 51.298 52.037 -0.453 0.000 0.751 142 A CB 1.608 20.037 19.000 -0.953 0.000 1.203 142 A HN 0.351 nan 8.150 nan 0.000 0.452 143 V N 3.686 123.286 119.914 -0.524 0.000 2.417 143 V HA 0.345 4.451 4.120 -0.025 0.000 0.291 143 V C -0.014 175.900 176.094 -0.298 0.000 1.024 143 V CA -0.544 61.467 62.300 -0.481 0.000 0.861 143 V CB 1.599 32.744 31.823 -1.129 0.000 0.985 143 V HN 0.829 nan 8.190 nan 0.000 0.436 144 L N 4.525 125.725 121.223 -0.038 0.000 2.278 144 L HA 0.598 4.923 4.340 -0.025 0.000 0.287 144 L C 0.684 177.632 176.870 0.130 0.000 1.072 144 L CA 0.067 54.918 54.840 0.018 0.000 0.819 144 L CB 0.840 42.946 42.059 0.078 0.000 1.176 144 L HN 0.835 nan 8.230 nan 0.000 0.435 145 G N 6.217 115.121 108.800 0.173 0.000 2.368 145 G HA2 0.627 4.573 3.960 -0.025 0.000 0.320 145 G HA3 0.627 4.573 3.960 -0.025 0.000 0.320 145 G C -0.813 174.053 174.900 -0.057 0.000 1.158 145 G CA -0.409 44.827 45.100 0.226 0.000 0.912 145 G HN 0.561 nan 8.290 nan 0.000 0.456 146 I N 1.855 122.373 120.570 -0.087 0.000 2.499 146 I HA 0.306 4.461 4.170 -0.025 0.000 0.288 146 I C -0.790 175.239 176.117 -0.147 0.000 1.048 146 I CA -0.692 60.527 61.300 -0.135 0.000 1.062 146 I CB 2.060 40.046 38.000 -0.023 0.000 1.238 146 I HN 0.250 nan 8.210 nan 0.000 0.426 147 F N 5.954 125.865 119.950 -0.065 0.000 2.429 147 F HA 0.341 4.853 4.527 -0.025 0.000 0.348 147 F C -0.003 175.727 175.800 -0.117 0.000 1.109 147 F CA -0.261 57.605 58.000 -0.225 0.000 1.232 147 F CB 0.562 39.031 39.000 -0.886 0.000 1.157 147 F HN 0.155 nan 8.300 nan 0.000 0.564 148 L N 3.476 124.834 121.223 0.224 0.000 2.322 148 L HA 0.452 4.777 4.340 -0.025 0.000 0.281 148 L C -0.316 176.693 176.870 0.232 0.000 1.014 148 L CA -0.680 54.273 54.840 0.188 0.000 0.815 148 L CB 1.626 43.793 42.059 0.180 0.000 1.247 148 L HN 0.597 nan 8.230 nan 0.000 0.421 149 K N 1.699 122.216 120.400 0.195 0.000 2.281 149 K HA 0.818 5.123 4.320 -0.025 0.000 0.242 149 K C -1.209 175.440 176.600 0.081 0.000 0.971 149 K CA -0.947 55.455 56.287 0.190 0.000 0.834 149 K CB 1.930 34.573 32.500 0.239 0.000 1.181 149 K HN 0.147 nan 8.250 nan 0.000 0.435 150 V N 1.815 121.759 119.914 0.049 0.000 2.406 150 V HA 0.495 4.600 4.120 -0.025 0.000 0.272 150 V C 0.441 176.542 176.094 0.011 0.000 1.043 150 V CA 0.569 62.873 62.300 0.008 0.000 0.915 150 V CB 0.248 32.068 31.823 -0.006 0.000 0.988 150 V HN 1.092 nan 8.190 nan 0.000 0.466 151 G N 3.673 112.475 108.800 0.003 0.000 3.331 151 G HA2 0.258 4.203 3.960 -0.025 0.000 0.153 151 G HA3 0.258 4.203 3.960 -0.025 0.000 0.153 151 G C -0.015 174.884 174.900 -0.002 0.000 1.216 151 G CA 0.309 45.411 45.100 0.005 0.000 1.426 151 G HN 0.786 nan 8.290 nan 0.000 0.705 152 S N 0.796 116.498 115.700 0.004 0.000 2.564 152 S HA 0.620 5.075 4.470 -0.025 0.000 0.278 152 S C 0.616 175.215 174.600 -0.001 0.000 1.333 152 S CA 0.429 58.630 58.200 0.002 0.000 1.048 152 S CB 1.236 64.440 63.200 0.007 0.000 0.900 152 S HN 1.741 nan 8.310 nan 0.000 0.505 153 A N 1.776 124.594 122.820 -0.004 0.000 2.520 153 A HA 0.343 4.649 4.320 -0.025 0.000 0.235 153 A C 0.399 177.989 177.584 0.010 0.000 1.065 153 A CA -0.176 51.858 52.037 -0.006 0.000 0.764 153 A CB -0.153 18.845 19.000 -0.003 0.000 1.002 153 A HN 0.808 nan 8.150 nan 0.000 0.502 154 K N 2.879 123.288 120.400 0.016 0.000 2.292 154 K HA 0.447 4.752 4.320 -0.025 0.000 0.270 154 K C -2.245 174.394 176.600 0.065 0.000 1.062 154 K CA -2.215 54.098 56.287 0.044 0.000 0.916 154 K CB 1.080 33.615 32.500 0.058 0.000 1.166 154 K HN 0.292 nan 8.250 nan 0.000 0.458 155 P HA -0.077 nan 4.420 nan 0.000 0.216 155 P C 0.916 178.279 177.300 0.106 0.000 1.153 155 P CA 1.017 64.157 63.100 0.067 0.000 0.848 155 P CB 0.243 31.970 31.700 0.045 0.000 0.787 156 G N -0.553 108.315 108.800 0.113 0.000 2.535 156 G HA2 -0.188 3.757 3.960 -0.025 0.000 0.218 156 G HA3 -0.188 3.757 3.960 -0.025 0.000 0.218 156 G C 1.266 176.370 174.900 0.340 0.000 1.122 156 G CA 0.203 45.396 45.100 0.155 0.000 0.769 156 G HN 0.242 nan 8.290 nan 0.000 0.549 157 L N -0.404 120.995 121.223 0.293 0.000 2.529 157 L HA 0.317 4.642 4.340 -0.025 0.000 0.223 157 L C 2.417 179.457 176.870 0.284 0.000 1.113 157 L CA 0.902 55.947 54.840 0.343 0.000 0.861 157 L CB 0.164 42.351 42.059 0.213 0.000 1.012 157 L HN 0.177 nan 8.230 nan 0.000 0.461 158 Q N 0.141 120.074 119.800 0.220 0.000 2.167 158 Q HA -0.198 4.127 4.340 -0.025 0.000 0.202 158 Q C 2.042 178.154 176.000 0.187 0.000 0.970 158 Q CA 1.718 57.613 55.803 0.154 0.000 0.855 158 Q CB -0.019 28.780 28.738 0.102 0.000 0.911 158 Q HN 0.443 nan 8.270 nan 0.000 0.438 159 K N -1.153 119.424 120.400 0.294 0.000 2.097 159 K HA -0.093 4.212 4.320 -0.025 0.000 0.206 159 K C 1.886 178.723 176.600 0.394 0.000 1.049 159 K CA 1.352 57.842 56.287 0.338 0.000 0.933 159 K CB -0.040 32.710 32.500 0.417 0.000 0.717 159 K HN 0.051 nan 8.250 nan 0.000 0.442 160 V N 0.452 120.563 119.914 0.328 0.000 2.307 160 V HA -0.216 3.889 4.120 -0.025 0.000 0.245 160 V C 2.169 178.181 176.094 -0.136 0.000 1.045 160 V CA 1.421 63.716 62.300 -0.007 0.000 1.024 160 V CB -0.323 31.522 31.823 0.037 0.000 0.651 160 V HN 0.079 nan 8.190 nan 0.000 0.449 161 V N 0.470 120.386 119.914 0.005 0.000 2.287 161 V HA -0.286 3.819 4.120 -0.025 0.000 0.248 161 V C 2.241 178.294 176.094 -0.069 0.000 1.053 161 V CA 2.357 64.641 62.300 -0.026 0.000 1.027 161 V CB -0.684 31.157 31.823 0.030 0.000 0.646 161 V HN 0.592 nan 8.190 nan 0.000 0.447 162 D N -0.762 119.631 120.400 -0.010 0.000 2.264 162 D HA -0.087 4.538 4.640 -0.025 0.000 0.208 162 D C 1.908 178.184 176.300 -0.040 0.000 0.966 162 D CA 0.907 54.900 54.000 -0.012 0.000 0.864 162 D CB 0.121 40.940 40.800 0.031 0.000 0.933 162 D HN 0.367 nan 8.370 nan 0.000 0.499 163 V N 0.773 120.645 119.914 -0.070 0.000 3.406 163 V HA -0.025 4.080 4.120 -0.025 0.000 0.263 163 V C 2.181 178.136 176.094 -0.231 0.000 1.172 163 V CA 0.355 62.588 62.300 -0.112 0.000 1.140 163 V CB -0.111 31.665 31.823 -0.079 0.000 0.784 163 V HN 0.152 nan 8.190 nan 0.000 0.467 164 L N -0.443 120.598 121.223 -0.304 0.000 2.191 164 L HA -0.162 4.163 4.340 -0.025 0.000 0.212 164 L C 2.236 178.973 176.870 -0.222 0.000 1.103 164 L CA 1.473 56.093 54.840 -0.367 0.000 0.769 164 L CB -0.711 41.096 42.059 -0.421 0.000 0.908 164 L HN 0.348 nan 8.230 nan 0.000 0.438 165 D N -0.033 120.276 120.400 -0.151 0.000 2.149 165 D HA -0.159 4.466 4.640 -0.025 0.000 0.198 165 D C 2.306 178.551 176.300 -0.091 0.000 0.990 165 D CA 1.833 55.774 54.000 -0.099 0.000 0.839 165 D CB 0.018 40.777 40.800 -0.069 0.000 0.948 165 D HN 0.393 nan 8.370 nan 0.000 0.460 166 S N 0.155 115.794 115.700 -0.102 0.000 2.527 166 S HA -0.036 4.420 4.470 -0.025 0.000 0.222 166 S C 1.510 176.051 174.600 -0.098 0.000 0.985 166 S CA -0.068 58.082 58.200 -0.084 0.000 0.921 166 S CB -0.417 62.741 63.200 -0.070 0.000 0.772 166 S HN 0.423 nan 8.310 nan 0.000 0.529 167 I N -1.943 118.546 120.570 -0.135 0.000 3.158 167 I HA 0.522 4.677 4.170 -0.025 0.000 0.344 167 I C 1.014 177.065 176.117 -0.109 0.000 1.459 167 I CA -0.773 60.448 61.300 -0.130 0.000 0.956 167 I CB 0.514 38.409 38.000 -0.176 0.000 1.793 167 I HN -0.070 nan 8.210 nan 0.000 0.522 168 K N 1.631 121.981 120.400 -0.083 0.000 2.057 168 K HA -0.045 4.260 4.320 -0.025 0.000 0.207 168 K C 0.712 177.293 176.600 -0.032 0.000 1.049 168 K CA 1.858 58.109 56.287 -0.060 0.000 0.931 168 K CB 0.091 32.563 32.500 -0.045 0.000 0.714 168 K HN 0.700 nan 8.250 nan 0.000 0.440 169 T N -1.289 113.250 114.554 -0.025 0.000 2.940 169 T HA 0.226 4.561 4.350 -0.025 0.000 0.288 169 T C -0.667 174.030 174.700 -0.005 0.000 1.033 169 T CA -1.100 60.998 62.100 -0.004 0.000 1.033 169 T CB 1.798 70.666 68.868 -0.001 0.000 1.079 169 T HN 0.097 nan 8.240 nan 0.000 0.496 170 K N 0.403 120.811 120.400 0.013 0.000 2.511 170 K HA 0.202 4.507 4.320 -0.025 0.000 0.277 170 K C 1.406 177.994 176.600 -0.021 0.000 1.025 170 K CA 1.462 57.749 56.287 0.000 0.000 1.112 170 K CB -0.789 31.717 32.500 0.011 0.000 0.859 170 K HN 1.155 nan 8.250 nan 0.000 0.485 171 G N 3.114 111.893 108.800 -0.036 0.000 2.213 171 G HA2 -0.207 3.738 3.960 -0.025 0.000 0.236 171 G HA3 -0.207 3.738 3.960 -0.025 0.000 0.236 171 G C -0.296 174.579 174.900 -0.042 0.000 0.991 171 G CA -0.102 44.973 45.100 -0.041 0.000 0.629 171 G HN 0.564 nan 8.290 nan 0.000 0.517 172 K N 1.519 121.893 120.400 -0.043 0.000 2.326 172 K HA 0.551 4.856 4.320 -0.025 0.000 0.275 172 K C 0.548 177.109 176.600 -0.065 0.000 1.018 172 K CA 0.709 56.966 56.287 -0.051 0.000 0.962 172 K CB 1.418 33.886 32.500 -0.053 0.000 0.953 172 K HN 0.788 nan 8.250 nan 0.000 0.475 173 S N -0.279 115.382 115.700 -0.065 0.000 2.627 173 S HA 0.866 5.321 4.470 -0.025 0.000 0.283 173 S C -1.109 173.449 174.600 -0.070 0.000 1.127 173 S CA -1.027 57.127 58.200 -0.077 0.000 0.863 173 S CB 2.210 65.370 63.200 -0.066 0.000 1.121 173 S HN 0.626 nan 8.310 nan 0.000 0.479 174 A N 0.735 123.510 122.820 -0.075 0.000 2.515 174 A HA 0.681 4.986 4.320 -0.025 0.000 0.298 174 A C -1.342 176.245 177.584 0.004 0.000 1.059 174 A CA -0.856 51.158 52.037 -0.038 0.000 0.698 174 A CB 0.863 19.836 19.000 -0.044 0.000 1.289 174 A HN 0.799 nan 8.150 nan 0.000 0.404 175 D N 0.639 121.052 120.400 0.023 0.000 2.493 175 D HA 0.211 4.836 4.640 -0.025 0.000 0.240 175 D C -1.069 175.312 176.300 0.136 0.000 1.142 175 D CA 1.440 55.466 54.000 0.043 0.000 0.872 175 D CB 0.425 41.234 40.800 0.016 0.000 1.173 175 D HN 0.357 nan 8.370 nan 0.000 0.467 176 F N 1.912 121.803 119.950 -0.097 0.000 2.664 176 F HA 0.057 4.577 4.527 -0.012 0.000 0.353 176 F C 0.025 175.772 175.800 -0.088 0.000 1.498 176 F CA -0.554 57.385 58.000 -0.101 0.000 1.109 176 F CB 0.377 39.277 39.000 -0.167 0.000 1.728 176 F HN 0.068 nan 8.300 nan 0.000 0.580 177 T N -1.711 112.754 114.554 -0.148 0.000 2.882 177 T HA 0.309 4.644 4.350 -0.025 0.000 0.287 177 T C 0.556 175.153 174.700 -0.173 0.000 1.014 177 T CA 0.003 62.024 62.100 -0.132 0.000 1.049 177 T CB 1.070 69.895 68.868 -0.071 0.000 1.001 177 T HN 0.497 nan 8.240 nan 0.000 0.525 178 N N -1.626 117.019 118.700 -0.093 0.000 2.741 178 N HA -0.186 4.539 4.740 -0.025 0.000 0.251 178 N C -0.853 174.621 175.510 -0.061 0.000 1.112 178 N CA 0.511 53.524 53.050 -0.061 0.000 0.750 178 N CB -1.902 36.547 38.487 -0.065 0.000 1.119 178 N HN 0.656 nan 8.380 nan 0.000 0.561 179 F N 1.794 121.618 119.950 -0.210 0.000 2.427 179 F HA 0.275 4.792 4.527 -0.016 0.000 0.352 179 F C 0.399 176.284 175.800 0.140 0.000 1.100 179 F CA -0.677 57.263 58.000 -0.100 0.000 1.191 179 F CB 0.648 39.579 39.000 -0.115 0.000 1.128 179 F HN -0.031 nan 8.300 nan 0.000 0.533 180 D N 8.591 128.569 120.400 -0.703 0.000 2.412 180 D HA 0.252 4.877 4.640 -0.025 0.000 0.224 180 D C -1.827 174.178 176.300 -0.492 0.000 1.093 180 D CA -2.254 51.519 54.000 -0.378 0.000 0.850 180 D CB 1.733 42.385 40.800 -0.247 0.000 1.046 180 D HN 0.292 nan 8.370 nan 0.000 0.507 181 P HA -0.018 nan 4.420 nan 0.000 0.233 181 P C 1.078 178.479 177.300 0.168 0.000 1.167 181 P CA 0.255 63.456 63.100 0.169 0.000 0.770 181 P CB 0.449 32.211 31.700 0.103 0.000 0.837 182 R N -0.082 120.507 120.500 0.148 0.000 2.200 182 R HA -0.038 4.288 4.340 -0.025 0.000 0.234 182 R C 2.367 178.693 176.300 0.044 0.000 1.127 182 R CA 1.336 57.504 56.100 0.114 0.000 0.989 182 R CB -0.981 29.361 30.300 0.070 0.000 0.869 182 R HN 0.244 nan 8.270 nan 0.000 0.459 183 G N -0.073 108.725 108.800 -0.003 0.000 2.848 183 G HA2 -0.064 3.881 3.960 -0.025 0.000 0.208 183 G HA3 -0.064 3.881 3.960 -0.025 0.000 0.208 183 G C 1.089 176.038 174.900 0.082 0.000 1.152 183 G CA 0.068 45.175 45.100 0.011 0.000 0.789 183 G HN 0.178 nan 8.290 nan 0.000 0.531 184 L N -0.119 121.165 121.223 0.102 0.000 2.693 184 L HA 0.403 4.728 4.340 -0.025 0.000 0.235 184 L C 0.453 177.370 176.870 0.077 0.000 1.127 184 L CA -0.189 54.723 54.840 0.120 0.000 0.914 184 L CB 0.232 42.355 42.059 0.107 0.000 1.193 184 L HN 0.030 nan 8.230 nan 0.000 0.502 185 L N 1.954 123.211 121.223 0.058 0.000 2.350 185 L HA 0.342 4.667 4.340 -0.025 0.000 0.275 185 L C -1.852 175.030 176.870 0.019 0.000 1.099 185 L CA -1.779 53.078 54.840 0.029 0.000 0.808 185 L CB 0.623 42.684 42.059 0.004 0.000 1.149 185 L HN -0.147 nan 8.230 nan 0.000 0.442 186 P HA 0.052 nan 4.420 nan 0.000 0.277 186 P C 0.170 177.462 177.300 -0.012 0.000 1.271 186 P CA -0.478 62.624 63.100 0.004 0.000 0.795 186 P CB 0.903 32.604 31.700 0.001 0.000 1.101 187 E N 0.278 120.469 120.200 -0.016 0.000 2.031 187 E HA -0.106 4.230 4.350 -0.025 0.000 0.193 187 E C 0.569 177.146 176.600 -0.038 0.000 0.994 187 E CA 0.780 57.165 56.400 -0.025 0.000 0.800 187 E CB -0.227 29.460 29.700 -0.022 0.000 0.752 187 E HN 0.368 nan 8.360 nan 0.000 0.447 188 S N -0.586 115.083 115.700 -0.051 0.000 2.586 188 S HA 0.226 4.682 4.470 -0.025 0.000 0.274 188 S C 0.590 175.153 174.600 -0.061 0.000 1.281 188 S CA -0.628 57.530 58.200 -0.070 0.000 1.035 188 S CB 0.974 64.106 63.200 -0.112 0.000 0.962 188 S HN 0.356 nan 8.310 nan 0.000 0.512 189 L N 2.534 123.730 121.223 -0.045 0.000 2.769 189 L HA 0.279 4.604 4.340 -0.025 0.000 0.240 189 L C -0.176 176.733 176.870 0.066 0.000 1.163 189 L CA -0.293 54.550 54.840 0.004 0.000 0.962 189 L CB -0.055 42.011 42.059 0.011 0.000 1.258 189 L HN 0.539 nan 8.230 nan 0.000 0.513 190 D N 1.490 121.847 120.400 -0.073 0.000 2.525 190 D HA 0.127 4.752 4.640 -0.025 0.000 0.235 190 D C -0.429 175.805 176.300 -0.111 0.000 1.137 190 D CA 0.900 54.798 54.000 -0.170 0.000 0.868 190 D CB 0.473 40.946 40.800 -0.546 0.000 1.180 190 D HN 0.138 nan 8.370 nan 0.000 0.465 191 Y N -1.270 118.992 120.300 -0.063 0.000 2.625 191 Y HA 0.593 5.129 4.550 -0.024 0.000 0.338 191 Y C -1.315 174.543 175.900 -0.069 0.000 1.123 191 Y CA -1.512 56.540 58.100 -0.081 0.000 1.046 191 Y CB 0.932 39.392 38.460 -0.001 0.000 1.299 191 Y HN 0.235 nan 8.280 nan 0.000 0.464 192 W N 0.836 122.396 121.300 0.433 0.000 2.516 192 W HA 0.634 5.279 4.660 -0.026 0.000 0.343 192 W C -0.654 176.130 176.519 0.441 0.000 1.094 192 W CA -0.700 56.843 57.345 0.329 0.000 1.250 192 W CB 2.218 31.835 29.460 0.261 0.000 1.308 192 W HN 0.698 nan 8.180 nan 0.000 0.588 193 T N 2.416 117.329 114.554 0.599 0.000 2.993 193 T HA 0.587 4.922 4.350 -0.025 0.000 0.312 193 T C -1.626 173.329 174.700 0.425 0.000 1.115 193 T CA -0.286 62.080 62.100 0.443 0.000 1.027 193 T CB 0.976 70.057 68.868 0.356 0.000 1.116 193 T HN 0.330 nan 8.240 nan 0.000 0.464 194 Y N 2.502 122.939 120.300 0.228 0.000 2.638 194 Y HA 0.830 5.365 4.550 -0.025 0.000 0.335 194 Y C -3.191 172.839 175.900 0.217 0.000 1.155 194 Y CA -2.663 55.550 58.100 0.187 0.000 1.046 194 Y CB 1.009 39.565 38.460 0.159 0.000 1.303 194 Y HN 0.363 nan 8.280 nan 0.000 0.460 195 P HA 0.512 nan 4.420 nan 0.000 0.286 195 P C -0.499 176.882 177.300 0.135 0.000 1.269 195 P CA 0.319 63.455 63.100 0.059 0.000 0.787 195 P CB 1.904 33.672 31.700 0.114 0.000 0.920 196 G N 1.489 110.362 108.800 0.122 0.000 2.871 196 G HA2 0.620 4.565 3.960 -0.025 0.000 0.282 196 G HA3 0.620 4.565 3.960 -0.025 0.000 0.282 196 G C -1.115 173.959 174.900 0.291 0.000 1.212 196 G CA -0.395 44.899 45.100 0.322 0.000 0.812 196 G HN 0.646 nan 8.290 nan 0.000 0.547 197 S N -1.322 114.641 115.700 0.438 0.000 2.667 197 S HA 0.754 5.209 4.470 -0.025 0.000 0.292 197 S C -0.484 174.348 174.600 0.388 0.000 1.126 197 S CA -0.720 57.654 58.200 0.289 0.000 0.881 197 S CB 1.343 64.663 63.200 0.199 0.000 1.132 197 S HN 0.624 nan 8.310 nan 0.000 0.492 198 L N 1.463 122.807 121.223 0.202 0.000 2.467 198 L HA 0.278 4.603 4.340 -0.025 0.000 0.270 198 L C 1.723 178.722 176.870 0.215 0.000 1.205 198 L CA 0.086 55.060 54.840 0.224 0.000 0.828 198 L CB 0.593 42.717 42.059 0.108 0.000 1.101 198 L HN 1.080 nan 8.230 nan 0.000 0.479 199 T N -3.864 110.857 114.554 0.279 0.000 3.069 199 T HA 0.102 4.437 4.350 -0.025 0.000 0.252 199 T C 0.464 175.232 174.700 0.114 0.000 1.053 199 T CA 0.050 62.289 62.100 0.231 0.000 0.964 199 T CB -0.317 68.706 68.868 0.259 0.000 1.005 199 T HN 0.697 nan 8.240 nan 0.000 0.532 200 T N -0.304 114.162 114.554 -0.147 0.000 2.912 200 T HA 0.647 4.982 4.350 -0.025 0.000 0.288 200 T C -3.332 170.720 174.700 -1.081 0.000 1.030 200 T CA -2.542 59.088 62.100 -0.784 0.000 1.020 200 T CB 1.674 70.165 68.868 -0.627 0.000 1.056 200 T HN -0.201 nan 8.240 nan 0.000 0.480 201 P HA 0.148 nan 4.420 nan 0.000 0.265 201 P C -1.737 174.885 177.300 -1.131 0.000 1.187 201 P CA -1.084 60.914 63.100 -1.837 0.000 0.766 201 P CB -0.016 29.960 31.700 -2.874 0.000 0.820 202 P HA 0.105 nan 4.420 nan 0.000 0.256 202 P C 0.006 177.051 177.300 -0.424 0.000 1.335 202 P CA 0.101 62.743 63.100 -0.763 0.000 0.808 202 P CB -0.168 31.412 31.700 -0.200 0.000 1.305 203 L N -2.244 118.734 121.223 -0.409 0.000 3.678 203 L HA -0.208 4.117 4.340 -0.025 0.000 0.425 203 L C 0.114 176.952 176.870 -0.054 0.000 1.240 203 L CA 0.116 54.846 54.840 -0.183 0.000 0.876 203 L CB -2.242 39.736 42.059 -0.134 0.000 1.766 203 L HN 0.094 nan 8.230 nan 0.000 0.917 204 L N 0.424 121.616 121.223 -0.052 0.000 2.416 204 L HA 0.102 4.428 4.340 -0.025 0.000 0.272 204 L C 1.217 178.093 176.870 0.011 0.000 1.161 204 L CA 0.163 54.989 54.840 -0.023 0.000 0.845 204 L CB 0.253 42.283 42.059 -0.050 0.000 1.119 204 L HN 0.172 nan 8.230 nan 0.000 0.464 205 E N 2.600 122.813 120.200 0.021 0.000 1.979 205 E HA 0.110 4.446 4.350 -0.025 0.000 0.285 205 E C -0.176 176.434 176.600 0.016 0.000 1.188 205 E CA -0.213 56.214 56.400 0.045 0.000 1.214 205 E CB 0.145 29.880 29.700 0.058 0.000 1.210 205 E HN 0.646 nan 8.360 nan 0.000 0.477 206 C N 1.059 120.357 119.300 -0.004 0.000 3.642 206 C HA 0.181 4.626 4.460 -0.025 0.000 0.305 206 C C 0.521 175.492 174.990 -0.032 0.000 1.492 206 C CA -0.414 58.587 59.018 -0.030 0.000 1.809 206 C CB 0.039 27.731 27.740 -0.079 0.000 2.639 206 C HN 0.283 nan 8.230 nan 0.000 0.672 207 V N 1.849 121.723 119.914 -0.066 0.000 2.394 207 V HA 0.343 4.448 4.120 -0.025 0.000 0.282 207 V C 0.223 176.172 176.094 -0.242 0.000 1.031 207 V CA 0.263 62.428 62.300 -0.225 0.000 0.881 207 V CB 1.475 33.013 31.823 -0.474 0.000 0.982 207 V HN 0.318 nan 8.190 nan 0.000 0.451 208 T N 4.884 119.265 114.554 -0.288 0.000 2.727 208 T HA 0.253 4.589 4.350 -0.025 0.000 0.298 208 T C -0.424 174.027 174.700 -0.415 0.000 0.942 208 T CA 0.002 61.934 62.100 -0.280 0.000 0.997 208 T CB -0.021 68.694 68.868 -0.256 0.000 0.917 208 T HN 0.578 nan 8.240 nan 0.000 0.487 209 W N 3.640 124.710 121.300 -0.383 0.000 2.287 209 W HA 0.530 5.173 4.660 -0.029 0.000 0.313 209 W C 0.022 176.389 176.519 -0.254 0.000 1.267 209 W CA -0.715 56.402 57.345 -0.379 0.000 1.201 209 W CB 0.499 29.569 29.460 -0.651 0.000 1.196 209 W HN 0.468 nan 8.180 nan 0.000 0.536 210 I N 4.741 125.331 120.570 0.034 0.000 2.448 210 I HA 0.194 4.350 4.170 -0.025 0.000 0.281 210 I C -0.826 175.344 176.117 0.088 0.000 1.027 210 I CA -0.788 60.485 61.300 -0.045 0.000 1.111 210 I CB 0.907 38.685 38.000 -0.371 0.000 1.236 210 I HN -0.075 nan 8.210 nan 0.000 0.452 211 V N 7.011 127.055 119.914 0.217 0.000 2.347 211 V HA 0.365 4.470 4.120 -0.025 0.000 0.280 211 V C 0.370 176.613 176.094 0.248 0.000 1.021 211 V CA -0.636 61.757 62.300 0.155 0.000 0.847 211 V CB 1.492 33.367 31.823 0.087 0.000 0.990 211 V HN 0.496 nan 8.190 nan 0.000 0.444 212 L N 4.534 125.812 121.223 0.092 0.000 2.453 212 L HA 0.231 4.556 4.340 -0.025 0.000 0.272 212 L C 1.748 178.700 176.870 0.137 0.000 1.182 212 L CA 0.059 54.947 54.840 0.079 0.000 0.858 212 L CB 0.503 42.570 42.059 0.013 0.000 1.120 212 L HN 0.717 nan 8.230 nan 0.000 0.474 213 K N 2.804 123.168 120.400 -0.061 0.000 2.103 213 K HA -0.070 4.236 4.320 -0.025 0.000 0.204 213 K C 0.620 177.260 176.600 0.066 0.000 1.052 213 K CA 0.845 57.063 56.287 -0.116 0.000 0.945 213 K CB 0.265 32.323 32.500 -0.736 0.000 0.722 213 K HN 0.653 nan 8.250 nan 0.000 0.443 214 E N 2.815 123.001 120.200 -0.023 0.000 2.152 214 E HA 0.155 4.490 4.350 -0.025 0.000 0.285 214 E C -2.348 174.281 176.600 0.049 0.000 1.043 214 E CA -2.544 53.860 56.400 0.006 0.000 0.839 214 E CB 1.010 30.683 29.700 -0.045 0.000 1.069 214 E HN 0.137 nan 8.360 nan 0.000 0.399 215 P HA 0.101 nan 4.420 nan 0.000 0.274 215 P C -0.092 177.242 177.300 0.056 0.000 1.237 215 P CA -0.195 62.929 63.100 0.040 0.000 0.793 215 P CB 0.706 32.412 31.700 0.010 0.000 0.977 216 I N -1.831 118.778 120.570 0.065 0.000 2.677 216 I HA 0.454 4.609 4.170 -0.025 0.000 0.305 216 I C -0.143 176.017 176.117 0.073 0.000 0.988 216 I CA -0.538 60.803 61.300 0.067 0.000 1.260 216 I CB 1.056 39.103 38.000 0.078 0.000 1.410 216 I HN 0.076 nan 8.210 nan 0.000 0.523 217 S N 3.883 119.616 115.700 0.056 0.000 2.489 217 S HA 0.623 5.078 4.470 -0.025 0.000 0.291 217 S C -0.174 174.438 174.600 0.021 0.000 1.151 217 S CA -0.719 57.507 58.200 0.043 0.000 1.082 217 S CB 1.584 64.805 63.200 0.035 0.000 1.019 217 S HN 0.654 nan 8.310 nan 0.000 0.492 218 V N 0.637 120.546 119.914 -0.008 0.000 2.960 218 V HA 0.862 4.967 4.120 -0.025 0.000 0.315 218 V C 0.150 176.206 176.094 -0.064 0.000 1.087 218 V CA -1.123 61.143 62.300 -0.057 0.000 0.982 218 V CB 1.565 33.300 31.823 -0.146 0.000 1.039 218 V HN 0.861 nan 8.190 nan 0.000 0.437 219 S N 1.374 117.031 115.700 -0.072 0.000 2.603 219 S HA 0.250 4.705 4.470 -0.025 0.000 0.268 219 S C 1.321 175.869 174.600 -0.085 0.000 1.317 219 S CA 0.424 58.588 58.200 -0.060 0.000 1.012 219 S CB 1.196 64.369 63.200 -0.045 0.000 0.926 219 S HN 1.272 nan 8.310 nan 0.000 0.539 220 S N 0.781 116.445 115.700 -0.060 0.000 2.370 220 S HA -0.160 4.295 4.470 -0.025 0.000 0.226 220 S C 1.622 176.178 174.600 -0.073 0.000 1.033 220 S CA 1.780 59.944 58.200 -0.060 0.000 1.011 220 S CB -0.811 62.370 63.200 -0.033 0.000 0.852 220 S HN 0.808 nan 8.310 nan 0.000 0.457 221 E N 1.000 121.163 120.200 -0.061 0.000 2.118 221 E HA -0.147 4.188 4.350 -0.025 0.000 0.195 221 E C 2.343 178.890 176.600 -0.088 0.000 0.992 221 E CA 1.353 57.718 56.400 -0.058 0.000 0.804 221 E CB -0.209 29.467 29.700 -0.039 0.000 0.741 221 E HN 0.612 nan 8.360 nan 0.000 0.458 222 Q N -0.103 119.623 119.800 -0.123 0.000 2.050 222 Q HA -0.122 4.203 4.340 -0.025 0.000 0.202 222 Q C 2.274 178.064 176.000 -0.350 0.000 0.980 222 Q CA 1.669 57.356 55.803 -0.194 0.000 0.840 222 Q CB 0.001 28.616 28.738 -0.205 0.000 0.898 222 Q HN 0.220 nan 8.270 nan 0.000 0.424 223 V N 0.870 120.555 119.914 -0.383 0.000 2.427 223 V HA -0.229 3.877 4.120 -0.025 0.000 0.248 223 V C 2.180 178.134 176.094 -0.234 0.000 1.051 223 V CA 1.302 63.318 62.300 -0.472 0.000 1.048 223 V CB -0.640 31.006 31.823 -0.295 0.000 0.666 223 V HN 0.308 nan 8.190 nan 0.000 0.456 224 L N -0.353 120.793 121.223 -0.128 0.000 2.079 224 L HA -0.203 4.123 4.340 -0.025 0.000 0.210 224 L C 2.641 179.488 176.870 -0.039 0.000 1.081 224 L CA 1.756 56.564 54.840 -0.052 0.000 0.752 224 L CB -0.541 41.497 42.059 -0.034 0.000 0.896 224 L HN 0.275 nan 8.230 nan 0.000 0.433 225 K N -0.953 119.415 120.400 -0.053 0.000 2.097 225 K HA -0.135 4.171 4.320 -0.025 0.000 0.205 225 K C 2.038 178.624 176.600 -0.023 0.000 1.050 225 K CA 1.078 57.345 56.287 -0.034 0.000 0.938 225 K CB -0.149 32.328 32.500 -0.038 0.000 0.718 225 K HN 0.022 nan 8.250 nan 0.000 0.442 226 F N 1.604 121.315 119.950 -0.398 0.000 2.091 226 F HA -0.201 4.321 4.527 -0.008 0.000 0.299 226 F C 2.040 177.595 175.800 -0.409 0.000 1.103 226 F CA 1.448 59.030 58.000 -0.697 0.000 1.228 226 F CB -0.387 37.855 39.000 -1.263 0.000 0.984 226 F HN -0.044 nan 8.300 nan 0.000 0.477 227 R N -0.165 120.340 120.500 0.009 0.000 2.280 227 R HA -0.071 4.254 4.340 -0.025 0.000 0.207 227 R C 1.727 178.092 176.300 0.108 0.000 1.043 227 R CA 0.587 56.797 56.100 0.184 0.000 1.006 227 R CB -0.201 30.198 30.300 0.165 0.000 0.885 227 R HN 0.275 nan 8.270 nan 0.000 0.467 228 K N 0.272 120.695 120.400 0.038 0.000 2.400 228 K HA 0.102 4.408 4.320 -0.025 0.000 0.194 228 K C 0.399 176.997 176.600 -0.003 0.000 1.033 228 K CA 0.046 56.340 56.287 0.012 0.000 1.021 228 K CB 0.229 32.721 32.500 -0.013 0.000 0.808 228 K HN 0.059 nan 8.250 nan 0.000 0.505 229 L N 1.314 122.539 121.223 0.005 0.000 2.479 229 L HA -0.019 4.306 4.340 -0.025 0.000 0.270 229 L C 0.108 176.962 176.870 -0.028 0.000 1.236 229 L CA 0.289 55.127 54.840 -0.003 0.000 0.823 229 L CB 0.251 42.346 42.059 0.060 0.000 1.098 229 L HN 0.153 nan 8.230 nan 0.000 0.500 230 N N 0.027 118.707 118.700 -0.033 0.000 2.321 230 N HA 0.274 4.999 4.740 -0.025 0.000 0.299 230 N C 0.225 175.738 175.510 0.006 0.000 1.048 230 N CA -0.604 52.429 53.050 -0.029 0.000 0.836 230 N CB 1.546 40.045 38.487 0.020 0.000 1.269 230 N HN 0.427 nan 8.380 nan 0.000 0.486 231 F N 0.571 120.563 119.950 0.070 0.000 2.146 231 F HA -0.112 4.377 4.527 -0.063 0.000 0.298 231 F C 1.693 177.502 175.800 0.014 0.000 1.096 231 F CA 0.241 58.268 58.000 0.046 0.000 1.275 231 F CB 0.082 39.116 39.000 0.057 0.000 1.008 231 F HN 0.526 nan 8.300 nan 0.000 0.480 232 N N 1.365 120.194 118.700 0.214 0.000 2.399 232 N HA 0.111 4.837 4.740 -0.025 0.000 0.250 232 N C 0.204 175.753 175.510 0.064 0.000 1.272 232 N CA 0.238 53.354 53.050 0.111 0.000 0.928 232 N CB 0.525 39.066 38.487 0.091 0.000 1.158 232 N HN 0.050 nan 8.380 nan 0.000 0.463 233 G N -0.761 108.061 108.800 0.036 0.000 2.562 233 G HA2 0.091 4.037 3.960 -0.025 0.000 0.275 233 G HA3 0.091 4.037 3.960 -0.025 0.000 0.275 233 G C -0.376 174.532 174.900 0.014 0.000 1.196 233 G CA -0.582 44.528 45.100 0.016 0.000 0.908 233 G HN 0.754 nan 8.290 nan 0.000 0.524 234 E N -0.399 119.803 120.200 0.004 0.000 2.558 234 E HA 0.262 4.597 4.350 -0.025 0.000 0.255 234 E C 1.287 177.889 176.600 0.004 0.000 0.968 234 E CA 0.951 57.352 56.400 0.001 0.000 0.939 234 E CB -0.150 29.547 29.700 -0.006 0.000 0.921 234 E HN 1.115 nan 8.360 nan 0.000 0.477 235 G N 3.602 112.406 108.800 0.006 0.000 2.147 235 G HA2 -0.284 3.661 3.960 -0.025 0.000 0.244 235 G HA3 -0.284 3.661 3.960 -0.025 0.000 0.244 235 G C -0.187 174.719 174.900 0.011 0.000 1.005 235 G CA 0.494 45.598 45.100 0.007 0.000 0.713 235 G HN 0.603 nan 8.290 nan 0.000 0.515 236 E N 0.111 120.321 120.200 0.017 0.000 2.232 236 E HA 0.501 4.836 4.350 -0.025 0.000 0.264 236 E C -2.423 174.194 176.600 0.028 0.000 0.973 236 E CA -2.286 54.127 56.400 0.022 0.000 0.849 236 E CB 1.034 30.749 29.700 0.025 0.000 1.198 236 E HN 0.081 nan 8.360 nan 0.000 0.407 237 P HA -0.089 nan 4.420 nan 0.000 0.265 237 P C -0.804 176.526 177.300 0.051 0.000 1.187 237 P CA 0.371 63.493 63.100 0.037 0.000 0.766 237 P CB 0.351 32.073 31.700 0.037 0.000 0.820 238 E N 2.329 122.559 120.200 0.050 0.000 2.217 238 E HA 0.031 4.366 4.350 -0.025 0.000 0.279 238 E C -0.525 176.125 176.600 0.084 0.000 1.068 238 E CA -0.156 56.279 56.400 0.059 0.000 0.882 238 E CB 0.253 29.979 29.700 0.044 0.000 1.039 238 E HN 0.326 nan 8.360 nan 0.000 0.418 239 E N 5.231 125.501 120.200 0.118 0.000 2.145 239 E HA 0.202 4.537 4.350 -0.025 0.000 0.262 239 E C -0.700 175.984 176.600 0.141 0.000 0.883 239 E CA -0.621 55.889 56.400 0.184 0.000 0.748 239 E CB 0.864 30.730 29.700 0.275 0.000 1.140 239 E HN 0.595 nan 8.360 nan 0.000 0.417 240 L N 4.253 125.527 121.223 0.085 0.000 2.455 240 L HA 0.127 4.453 4.340 -0.025 0.000 0.272 240 L C 0.835 177.539 176.870 -0.278 0.000 1.174 240 L CA 0.350 55.179 54.840 -0.019 0.000 0.869 240 L CB 0.418 42.503 42.059 0.044 0.000 1.130 240 L HN 0.548 nan 8.230 nan 0.000 0.474 241 M N 6.397 125.703 119.600 -0.490 0.000 2.618 241 M HA 0.297 4.762 4.480 -0.025 0.000 0.322 241 M C -0.758 175.333 176.300 -0.350 0.000 1.471 241 M CA -0.240 54.398 55.300 -1.104 0.000 1.450 241 M CB -0.177 32.067 32.600 -0.594 0.000 1.444 241 M HN 0.455 nan 8.290 nan 0.000 0.471 242 V N 0.906 120.633 119.914 -0.312 0.000 3.114 242 V HA 0.558 4.664 4.120 -0.025 0.000 0.308 242 V C -0.371 175.752 176.094 0.048 0.000 1.168 242 V CA -0.925 61.379 62.300 0.006 0.000 1.015 242 V CB 1.975 33.916 31.823 0.196 0.000 1.050 242 V HN 0.732 nan 8.190 nan 0.000 0.433 243 D N 2.108 122.565 120.400 0.096 0.000 2.723 243 D HA -0.156 4.470 4.640 -0.025 0.000 0.236 243 D C 0.259 176.417 176.300 -0.238 0.000 1.138 243 D CA 1.378 55.477 54.000 0.164 0.000 0.676 243 D CB -0.897 39.996 40.800 0.155 0.000 1.069 243 D HN 1.071 nan 8.370 nan 0.000 0.430 244 N N 0.376 118.855 118.700 -0.369 0.000 2.802 244 N HA 0.052 4.777 4.740 -0.025 0.000 0.288 244 N C -0.104 175.050 175.510 -0.593 0.000 1.268 244 N CA -0.517 51.916 53.050 -1.027 0.000 1.035 244 N CB -0.456 37.640 38.487 -0.651 0.000 1.353 244 N HN 0.413 nan 8.380 nan 0.000 0.522 245 W N -0.588 120.528 121.300 -0.307 0.000 2.736 245 W HA 0.527 5.171 4.660 -0.026 0.000 0.335 245 W C -0.413 176.224 176.519 0.196 0.000 1.059 245 W CA -1.117 56.260 57.345 0.053 0.000 1.226 245 W CB 0.688 30.185 29.460 0.062 0.000 1.416 245 W HN -0.130 nan 8.180 nan 0.000 0.505 246 R N 4.451 125.184 120.500 0.388 0.000 2.308 246 R HA 0.338 4.664 4.340 -0.025 0.000 0.305 246 R C -2.026 174.426 176.300 0.253 0.000 1.053 246 R CA -1.446 54.772 56.100 0.196 0.000 0.957 246 R CB 1.109 31.552 30.300 0.238 0.000 1.022 246 R HN 0.168 nan 8.270 nan 0.000 0.461 247 P HA 0.016 nan 4.420 nan 0.000 0.272 247 P C -0.913 176.440 177.300 0.088 0.000 1.240 247 P CA -0.229 63.018 63.100 0.246 0.000 0.791 247 P CB 0.514 32.295 31.700 0.134 0.000 0.978 248 A N 2.153 125.010 122.820 0.063 0.000 2.540 248 A HA 0.094 4.400 4.320 -0.025 0.000 0.239 248 A C 0.459 178.026 177.584 -0.029 0.000 1.061 248 A CA 0.312 52.336 52.037 -0.022 0.000 0.758 248 A CB -0.470 18.512 19.000 -0.030 0.000 0.991 248 A HN 0.434 nan 8.150 nan 0.000 0.502 249 Q N 1.099 120.871 119.800 -0.047 0.000 2.297 249 Q HA 0.480 4.805 4.340 -0.025 0.000 0.268 249 Q C -2.573 173.404 176.000 -0.039 0.000 1.045 249 Q CA -2.147 53.638 55.803 -0.031 0.000 0.861 249 Q CB 0.552 29.287 28.738 -0.006 0.000 1.344 249 Q HN 0.473 nan 8.270 nan 0.000 0.452 250 P HA -0.034 nan 4.420 nan 0.000 0.264 250 P C 0.561 177.845 177.300 -0.026 0.000 1.193 250 P CA -0.064 63.020 63.100 -0.028 0.000 0.763 250 P CB 0.474 32.163 31.700 -0.017 0.000 0.810 251 L N 3.893 125.090 121.223 -0.044 0.000 2.201 251 L HA -0.070 4.255 4.340 -0.025 0.000 0.212 251 L C 0.659 177.527 176.870 -0.003 0.000 1.105 251 L CA 1.315 56.126 54.840 -0.049 0.000 0.775 251 L CB -0.922 41.091 42.059 -0.077 0.000 0.913 251 L HN 0.391 nan 8.230 nan 0.000 0.440 252 K N 0.858 121.258 120.400 -0.000 0.000 3.257 252 K HA -0.287 4.018 4.320 -0.025 0.000 0.270 252 K C 0.080 176.692 176.600 0.020 0.000 0.984 252 K CA 0.656 56.951 56.287 0.013 0.000 0.739 252 K CB -2.254 30.262 32.500 0.025 0.000 1.351 252 K HN 0.579 nan 8.250 nan 0.000 0.463 253 N N 0.869 119.575 118.700 0.011 0.000 2.700 253 N HA -0.207 4.519 4.740 -0.025 0.000 0.265 253 N C -0.362 175.169 175.510 0.035 0.000 0.975 253 N CA 1.302 54.362 53.050 0.017 0.000 0.800 253 N CB -0.164 38.332 38.487 0.015 0.000 0.908 253 N HN 0.403 nan 8.380 nan 0.000 0.551 254 R N 0.295 120.822 120.500 0.045 0.000 2.541 254 R HA 0.338 4.663 4.340 -0.025 0.000 0.263 254 R C 0.194 176.532 176.300 0.062 0.000 1.112 254 R CA -0.332 55.815 56.100 0.079 0.000 1.170 254 R CB 0.659 31.041 30.300 0.136 0.000 1.167 254 R HN 0.285 nan 8.270 nan 0.000 0.582 255 Q N 0.919 120.774 119.800 0.092 0.000 2.325 255 Q HA 0.366 4.691 4.340 -0.025 0.000 0.270 255 Q C -1.170 174.903 176.000 0.122 0.000 1.020 255 Q CA -0.358 55.491 55.803 0.077 0.000 0.785 255 Q CB 1.555 30.332 28.738 0.065 0.000 1.259 255 Q HN 0.442 nan 8.270 nan 0.000 0.452 256 I N 3.541 124.166 120.570 0.093 0.000 2.371 256 I HA 0.237 4.392 4.170 -0.025 0.000 0.290 256 I C -0.100 176.114 176.117 0.162 0.000 1.028 256 I CA -0.213 61.179 61.300 0.154 0.000 1.345 256 I CB 0.770 38.805 38.000 0.058 0.000 1.407 256 I HN 0.336 nan 8.210 nan 0.000 0.501 257 K N 5.149 125.672 120.400 0.205 0.000 2.138 257 K HA 0.719 5.024 4.320 -0.025 0.000 0.263 257 K C -0.492 176.189 176.600 0.134 0.000 0.965 257 K CA -0.658 55.704 56.287 0.124 0.000 0.868 257 K CB 2.020 34.563 32.500 0.073 0.000 1.083 257 K HN 0.686 nan 8.250 nan 0.000 0.443 258 A N 0.991 123.786 122.820 -0.042 0.000 2.301 258 A HA 0.211 4.517 4.320 -0.025 0.000 0.312 258 A C 0.865 178.197 177.584 -0.419 0.000 1.182 258 A CA -0.505 51.302 52.037 -0.384 0.000 0.826 258 A CB 0.735 19.268 19.000 -0.779 0.000 1.134 258 A HN 0.810 nan 8.150 nan 0.000 0.501 259 S N 1.216 116.562 115.700 -0.590 0.000 2.562 259 S HA 0.237 4.692 4.470 -0.025 0.000 0.221 259 S C 0.279 174.879 174.600 -0.001 0.000 0.975 259 S CA 0.456 58.377 58.200 -0.464 0.000 0.918 259 S CB -0.754 61.752 63.200 -1.156 0.000 0.772 259 S HN 0.962 nan 8.310 nan 0.000 0.531 260 F N 0.000 119.904 119.950 -0.077 0.000 2.286 260 F HA 0.000 4.512 4.527 -0.025 0.000 0.279 260 F CA 0.000 57.890 58.000 -0.183 0.000 1.383 260 F CB 0.000 38.850 39.000 -0.249 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574