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 3ieo_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 0.000 175.307 175.328 -0.036 0.000 0.993 4 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 4 H CB 0.000 29.726 29.762 -0.061 0.000 1.292 5 W N 2.648 124.009 121.300 0.102 0.000 2.314 5 W HA 0.403 5.074 4.660 0.018 0.000 0.339 5 W C -0.524 175.933 176.519 -0.103 0.000 1.293 5 W CA 0.647 57.976 57.345 -0.026 0.000 1.288 5 W CB -0.154 29.130 29.460 -0.293 0.000 1.186 5 W HN 0.703 nan 8.180 nan 0.000 0.566 6 G N 2.601 111.422 108.800 0.035 0.000 2.896 6 G HA2 0.433 4.381 3.960 -0.020 0.000 0.247 6 G HA3 0.433 4.381 3.960 -0.020 0.000 0.247 6 G C -1.585 173.208 174.900 -0.178 0.000 1.187 6 G CA -0.679 44.238 45.100 -0.306 0.000 0.837 6 G HN 0.480 nan 8.290 nan 0.000 0.559 7 Y N 0.576 120.834 120.300 -0.071 0.000 2.675 7 Y HA 0.443 4.973 4.550 -0.033 0.000 0.248 7 Y C 1.495 177.327 175.900 -0.113 0.000 1.161 7 Y CA -0.232 57.845 58.100 -0.038 0.000 1.203 7 Y CB 1.022 39.461 38.460 -0.036 0.000 1.262 7 Y HN 0.631 nan 8.280 nan 0.000 0.544 8 G N 0.201 108.985 108.800 -0.028 0.000 2.543 8 G HA2 0.129 4.077 3.960 -0.020 0.000 0.290 8 G HA3 0.129 4.077 3.960 -0.020 0.000 0.290 8 G C 0.851 175.702 174.900 -0.082 0.000 1.310 8 G CA -0.388 44.692 45.100 -0.034 0.000 1.025 8 G HN 0.184 nan 8.290 nan 0.000 0.502 9 K N -1.193 119.128 120.400 -0.132 0.000 2.063 9 K HA -0.167 4.141 4.320 -0.020 0.000 0.208 9 K C 1.967 178.322 176.600 -0.408 0.000 1.048 9 K CA 1.977 58.087 56.287 -0.295 0.000 0.928 9 K CB -0.223 31.991 32.500 -0.477 0.000 0.713 9 K HN 0.643 nan 8.250 nan 0.000 0.442 10 H N -1.269 117.709 119.070 -0.152 0.000 2.563 10 H HA 0.101 4.643 4.556 -0.023 0.000 0.264 10 H C 0.264 175.204 175.328 -0.647 0.000 0.957 10 H CA 0.862 56.704 56.048 -0.343 0.000 1.173 10 H CB 0.317 29.968 29.762 -0.184 0.000 1.420 10 H HN 0.438 nan 8.280 nan 0.000 0.551 11 N N -0.527 118.002 118.700 -0.285 0.000 2.232 11 N HA 0.118 4.846 4.740 -0.020 0.000 0.240 11 N C 0.461 176.047 175.510 0.126 0.000 1.307 11 N CA 0.161 53.142 53.050 -0.115 0.000 0.859 11 N CB 0.069 38.547 38.487 -0.016 0.000 1.260 11 N HN 0.160 nan 8.380 nan 0.000 0.501 12 G N 0.837 109.645 108.800 0.013 0.000 2.532 12 G HA2 0.388 4.336 3.960 -0.020 0.000 0.291 12 G HA3 0.388 4.336 3.960 -0.020 0.000 0.291 12 G C -1.638 172.871 174.900 -0.653 0.000 1.349 12 G CA -1.443 43.581 45.100 -0.127 0.000 1.038 12 G HN -0.090 nan 8.290 nan 0.000 0.518 13 P HA -0.068 nan 4.420 nan 0.000 0.222 13 P C 1.288 178.115 177.300 -0.788 0.000 1.142 13 P CA 0.908 62.943 63.100 -1.775 0.000 0.788 13 P CB 0.273 31.271 31.700 -1.170 0.000 0.767 14 E N -1.917 118.033 120.200 -0.417 0.000 2.481 14 E HA -0.083 4.255 4.350 -0.020 0.000 0.195 14 E C 1.399 177.894 176.600 -0.175 0.000 1.047 14 E CA 0.742 57.005 56.400 -0.227 0.000 0.867 14 E CB -0.514 29.061 29.700 -0.208 0.000 0.858 14 E HN 0.550 nan 8.360 nan 0.000 0.513 15 H N -2.188 116.809 119.070 -0.121 0.000 2.740 15 H HA 0.038 4.583 4.556 -0.018 0.000 0.265 15 H C 1.053 176.416 175.328 0.059 0.000 0.978 15 H CA -0.139 55.893 56.048 -0.027 0.000 1.198 15 H CB 0.324 30.103 29.762 0.028 0.000 1.467 15 H HN 0.176 nan 8.280 nan 0.000 0.511 16 W N 1.873 123.229 121.300 0.094 0.000 2.374 16 W HA -0.125 4.524 4.660 -0.018 0.000 0.288 16 W C 2.407 178.997 176.519 0.119 0.000 1.218 16 W CA 1.351 58.763 57.345 0.111 0.000 1.245 16 W CB -1.132 28.343 29.460 0.025 0.000 1.126 16 W HN 0.553 nan 8.180 nan 0.000 0.545 17 H N -0.529 118.716 119.070 0.292 0.000 2.457 17 H HA -0.094 4.450 4.556 -0.019 0.000 0.297 17 H C 1.824 177.225 175.328 0.121 0.000 1.092 17 H CA 1.977 58.130 56.048 0.176 0.000 1.309 17 H CB -0.688 29.126 29.762 0.087 0.000 1.382 17 H HN 0.021 nan 8.280 nan 0.000 0.535 18 K N 0.193 120.344 120.400 -0.414 0.000 2.002 18 K HA -0.128 4.180 4.320 -0.020 0.000 0.209 18 K C 1.587 178.103 176.600 -0.140 0.000 1.048 18 K CA 1.819 57.954 56.287 -0.254 0.000 0.930 18 K CB 0.016 32.375 32.500 -0.235 0.000 0.714 18 K HN 0.330 nan 8.250 nan 0.000 0.438 19 D N -0.809 119.491 120.400 -0.168 0.000 2.194 19 D HA -0.013 4.615 4.640 -0.020 0.000 0.204 19 D C -0.213 175.662 176.300 -0.707 0.000 0.964 19 D CA 0.923 54.635 54.000 -0.480 0.000 0.846 19 D CB 0.261 40.636 40.800 -0.709 0.000 0.962 19 D HN 0.064 nan 8.370 nan 0.000 0.490 20 F N -0.628 119.323 119.950 0.002 0.000 2.564 20 F HA 0.320 4.834 4.527 -0.022 0.000 0.361 20 F C -1.847 173.985 175.800 0.053 0.000 1.161 20 F CA -2.039 55.957 58.000 -0.007 0.000 1.198 20 F CB 2.010 40.961 39.000 -0.082 0.000 1.424 20 F HN -0.231 nan 8.300 nan 0.000 0.517 21 P HA -0.191 nan 4.420 nan 0.000 0.218 21 P C 1.917 179.300 177.300 0.138 0.000 1.146 21 P CA 1.312 64.494 63.100 0.137 0.000 0.813 21 P CB 0.366 32.110 31.700 0.074 0.000 0.778 22 I N -1.323 119.331 120.570 0.140 0.000 3.083 22 I HA -0.156 4.002 4.170 -0.020 0.000 0.273 22 I C 1.746 177.936 176.117 0.121 0.000 1.297 22 I CA 0.369 61.735 61.300 0.111 0.000 1.452 22 I CB -0.129 37.926 38.000 0.092 0.000 1.078 22 I HN -0.090 nan 8.210 nan 0.000 0.484 23 A N 0.490 123.411 122.820 0.169 0.000 2.019 23 A HA -0.173 4.135 4.320 -0.020 0.000 0.219 23 A C 1.930 179.584 177.584 0.116 0.000 1.164 23 A CA 1.248 53.391 52.037 0.178 0.000 0.644 23 A CB -0.260 18.907 19.000 0.277 0.000 0.805 23 A HN 0.430 nan 8.150 nan 0.000 0.449 24 K N 0.112 120.565 120.400 0.089 0.000 2.493 24 K HA 0.224 4.532 4.320 -0.020 0.000 0.207 24 K C 0.862 177.485 176.600 0.038 0.000 1.033 24 K CA 0.109 56.417 56.287 0.035 0.000 1.161 24 K CB 0.464 32.960 32.500 -0.008 0.000 0.873 24 K HN 0.378 nan 8.250 nan 0.000 0.491 25 G N 0.943 109.778 108.800 0.058 0.000 2.588 25 G HA2 -0.012 3.936 3.960 -0.020 0.000 0.278 25 G HA3 -0.012 3.936 3.960 -0.020 0.000 0.278 25 G C 0.486 175.418 174.900 0.054 0.000 1.307 25 G CA -0.344 44.790 45.100 0.057 0.000 1.016 25 G HN 0.087 nan 8.290 nan 0.000 0.503 26 E N -0.749 119.485 120.200 0.056 0.000 2.474 26 E HA 0.006 4.344 4.350 -0.020 0.000 0.194 26 E C 1.386 178.035 176.600 0.081 0.000 1.041 26 E CA 0.152 56.586 56.400 0.058 0.000 0.874 26 E CB 0.492 30.221 29.700 0.048 0.000 0.914 26 E HN 0.635 nan 8.360 nan 0.000 0.498 27 R N 0.623 121.183 120.500 0.101 0.000 2.711 27 R HA 0.193 4.521 4.340 -0.020 0.000 0.350 27 R C -0.295 176.112 176.300 0.178 0.000 1.146 27 R CA -0.376 55.812 56.100 0.148 0.000 1.190 27 R CB 0.283 30.668 30.300 0.141 0.000 1.312 27 R HN -0.225 nan 8.270 nan 0.000 0.635 28 Q N 0.962 120.851 119.800 0.148 0.000 2.354 28 Q HA 0.327 4.655 4.340 -0.020 0.000 0.244 28 Q C -0.488 175.615 176.000 0.172 0.000 0.969 28 Q CA 0.079 55.971 55.803 0.149 0.000 0.885 28 Q CB 1.976 30.776 28.738 0.104 0.000 1.241 28 Q HN 0.334 nan 8.270 nan 0.000 0.461 29 S N 2.066 117.865 115.700 0.166 0.000 2.599 29 S HA 0.646 5.104 4.470 -0.020 0.000 0.294 29 S C -2.353 172.239 174.600 -0.013 0.000 1.094 29 S CA -1.143 57.103 58.200 0.075 0.000 0.931 29 S CB 2.131 65.413 63.200 0.137 0.000 1.093 29 S HN 0.453 nan 8.310 nan 0.000 0.488 30 P HA 0.447 nan 4.420 nan 0.000 0.289 30 P C -0.860 176.234 177.300 -0.344 0.000 1.299 30 P CA -0.389 62.334 63.100 -0.629 0.000 0.766 30 P CB 0.519 31.727 31.700 -0.820 0.000 1.226 31 V N -4.320 115.371 119.914 -0.371 0.000 3.141 31 V HA 0.544 4.652 4.120 -0.020 0.000 0.312 31 V C -0.669 175.339 176.094 -0.143 0.000 1.157 31 V CA -1.107 61.053 62.300 -0.234 0.000 1.041 31 V CB 1.388 32.979 31.823 -0.387 0.000 1.071 31 V HN 0.419 nan 8.190 nan 0.000 0.441 32 D N 0.772 121.095 120.400 -0.129 0.000 2.351 32 D HA 0.382 5.010 4.640 -0.020 0.000 0.251 32 D C -0.282 175.917 176.300 -0.169 0.000 1.137 32 D CA -0.061 53.877 54.000 -0.104 0.000 0.879 32 D CB 0.853 41.602 40.800 -0.086 0.000 1.181 32 D HN 0.627 nan 8.370 nan 0.000 0.448 33 I N 3.380 123.833 120.570 -0.194 0.000 2.269 33 I HA 0.100 4.258 4.170 -0.020 0.000 0.293 33 I C -0.004 175.905 176.117 -0.345 0.000 1.106 33 I CA -0.393 60.687 61.300 -0.366 0.000 1.248 33 I CB 0.609 38.233 38.000 -0.626 0.000 1.444 33 I HN 0.405 nan 8.210 nan 0.000 0.497 34 D N 4.305 124.559 120.400 -0.242 0.000 2.359 34 D HA 0.006 4.634 4.640 -0.020 0.000 0.250 34 D C 1.660 177.855 176.300 -0.174 0.000 1.264 34 D CA -0.031 53.880 54.000 -0.147 0.000 0.911 34 D CB 0.913 41.673 40.800 -0.067 0.000 1.056 34 D HN 0.635 nan 8.370 nan 0.000 0.499 35 T N 0.952 115.379 114.554 -0.212 0.000 2.849 35 T HA -0.234 4.104 4.350 -0.020 0.000 0.270 35 T C 1.435 176.012 174.700 -0.205 0.000 1.066 35 T CA 1.029 63.011 62.100 -0.196 0.000 1.130 35 T CB -0.234 68.532 68.868 -0.170 0.000 0.864 35 T HN 0.517 nan 8.240 nan 0.000 0.481 36 H N 0.417 119.496 119.070 0.015 0.000 2.548 36 H HA 0.163 4.707 4.556 -0.020 0.000 0.268 36 H C 1.598 176.932 175.328 0.010 0.000 0.975 36 H CA 1.260 57.322 56.048 0.022 0.000 1.195 36 H CB 0.133 29.903 29.762 0.014 0.000 1.397 36 H HN 0.457 nan 8.280 nan 0.000 0.572 37 T N -0.050 114.544 114.554 0.067 0.000 3.014 37 T HA 0.261 4.599 4.350 -0.020 0.000 0.250 37 T C 1.090 175.803 174.700 0.022 0.000 1.060 37 T CA 0.067 62.189 62.100 0.038 0.000 1.040 37 T CB 0.280 69.158 68.868 0.016 0.000 0.971 37 T HN 0.287 nan 8.240 nan 0.000 0.497 38 A N 1.874 124.703 122.820 0.015 0.000 2.425 38 A HA 0.512 4.820 4.320 -0.020 0.000 0.249 38 A C 0.183 177.795 177.584 0.047 0.000 1.084 38 A CA -0.125 51.943 52.037 0.052 0.000 0.781 38 A CB 0.287 19.366 19.000 0.131 0.000 1.019 38 A HN 0.278 nan 8.150 nan 0.000 0.490 39 K N 1.422 121.845 120.400 0.038 0.000 2.221 39 K HA 0.359 4.667 4.320 -0.020 0.000 0.258 39 K C -1.073 175.517 176.600 -0.017 0.000 0.944 39 K CA -0.601 55.697 56.287 0.017 0.000 0.823 39 K CB 1.028 33.539 32.500 0.017 0.000 1.113 39 K HN 0.715 nan 8.250 nan 0.000 0.431 40 Y N 2.860 123.075 120.300 -0.141 0.000 2.620 40 Y HA 0.013 4.551 4.550 -0.020 0.000 0.330 40 Y C -0.435 175.402 175.900 -0.104 0.000 1.186 40 Y CA 0.331 58.319 58.100 -0.187 0.000 1.467 40 Y CB 0.694 39.043 38.460 -0.186 0.000 1.262 40 Y HN 0.521 nan 8.280 nan 0.000 0.550 41 D N 8.294 128.205 120.400 -0.816 0.000 2.453 41 D HA 0.303 4.931 4.640 -0.020 0.000 0.238 41 D C -2.152 173.670 176.300 -0.797 0.000 1.088 41 D CA -2.570 51.071 54.000 -0.598 0.000 0.854 41 D CB 1.898 42.530 40.800 -0.280 0.000 1.076 41 D HN 0.342 nan 8.370 nan 0.000 0.533 42 P HA -0.102 nan 4.420 nan 0.000 0.220 42 P C 1.114 178.307 177.300 -0.178 0.000 1.148 42 P CA 0.831 63.724 63.100 -0.345 0.000 0.803 42 P CB 0.178 31.820 31.700 -0.098 0.000 0.782 43 S N -1.547 114.063 115.700 -0.151 0.000 2.607 43 S HA 0.017 4.475 4.470 -0.020 0.000 0.224 43 S C 0.678 175.238 174.600 -0.067 0.000 0.969 43 S CA 0.055 58.207 58.200 -0.080 0.000 0.927 43 S CB -1.235 61.931 63.200 -0.056 0.000 0.772 43 S HN 0.038 nan 8.310 nan 0.000 0.533 44 L N 1.994 123.158 121.223 -0.099 0.000 2.319 44 L HA 0.352 4.679 4.340 -0.020 0.000 0.280 44 L C 0.366 177.234 176.870 -0.004 0.000 1.099 44 L CA -0.477 54.341 54.840 -0.036 0.000 0.828 44 L CB 0.679 42.713 42.059 -0.042 0.000 1.150 44 L HN 0.056 nan 8.230 nan 0.000 0.442 45 K N 4.302 124.713 120.400 0.017 0.000 2.202 45 K HA 0.281 4.589 4.320 -0.020 0.000 0.264 45 K C -2.273 174.352 176.600 0.042 0.000 1.010 45 K CA -1.331 54.966 56.287 0.017 0.000 0.940 45 K CB 0.438 32.938 32.500 0.000 0.000 0.983 45 K HN 0.255 nan 8.250 nan 0.000 0.475 46 P HA -0.012 nan 4.420 nan 0.000 0.271 46 P C -0.559 176.752 177.300 0.019 0.000 1.218 46 P CA -0.188 62.937 63.100 0.043 0.000 0.780 46 P CB 0.487 32.197 31.700 0.017 0.000 0.901 47 L N 1.811 123.057 121.223 0.038 0.000 2.439 47 L HA 0.209 4.536 4.340 -0.020 0.000 0.269 47 L C 0.487 177.295 176.870 -0.102 0.000 1.179 47 L CA 0.372 55.171 54.840 -0.069 0.000 0.828 47 L CB 0.652 42.649 42.059 -0.103 0.000 1.106 47 L HN 0.380 nan 8.230 nan 0.000 0.467 48 S N 3.149 118.756 115.700 -0.156 0.000 2.733 48 S HA 0.498 4.956 4.470 -0.020 0.000 0.307 48 S C -0.922 173.537 174.600 -0.235 0.000 1.127 48 S CA -0.604 57.501 58.200 -0.159 0.000 1.097 48 S CB 0.925 64.053 63.200 -0.120 0.000 1.003 48 S HN 0.305 nan 8.310 nan 0.000 0.477 49 V N 4.777 124.522 119.914 -0.281 0.000 2.350 49 V HA 0.499 4.607 4.120 -0.020 0.000 0.285 49 V C -0.231 175.622 176.094 -0.402 0.000 1.014 49 V CA -0.658 61.367 62.300 -0.459 0.000 0.831 49 V CB 1.368 32.849 31.823 -0.570 0.000 1.000 49 V HN 0.834 nan 8.190 nan 0.000 0.433 50 S N 4.487 120.007 115.700 -0.299 0.000 2.426 50 S HA 0.461 4.919 4.470 -0.020 0.000 0.236 50 S C 0.045 174.689 174.600 0.073 0.000 1.368 50 S CA -0.452 57.683 58.200 -0.108 0.000 1.154 50 S CB 0.087 63.256 63.200 -0.052 0.000 1.037 50 S HN 0.749 nan 8.310 nan 0.000 0.481 51 Y N 1.231 121.506 120.300 -0.042 0.000 2.507 51 Y HA 0.029 4.568 4.550 -0.018 0.000 0.254 51 Y C 2.177 178.064 175.900 -0.022 0.000 1.171 51 Y CA -0.527 57.549 58.100 -0.041 0.000 1.238 51 Y CB 0.400 38.833 38.460 -0.045 0.000 1.148 51 Y HN 0.615 nan 8.280 nan 0.000 0.525 52 D N 0.837 121.311 120.400 0.123 0.000 2.178 52 D HA -0.243 4.385 4.640 -0.020 0.000 0.201 52 D C 1.364 177.701 176.300 0.061 0.000 0.980 52 D CA 1.279 55.320 54.000 0.068 0.000 0.842 52 D CB 0.099 40.920 40.800 0.035 0.000 0.948 52 D HN 0.330 nan 8.370 nan 0.000 0.472 53 Q N 0.134 119.974 119.800 0.067 0.000 2.280 53 Q HA 0.339 4.667 4.340 -0.020 0.000 0.201 53 Q C 0.157 176.205 176.000 0.080 0.000 0.890 53 Q CA -0.098 55.741 55.803 0.061 0.000 0.947 53 Q CB 0.549 29.316 28.738 0.048 0.000 1.081 53 Q HN 0.373 nan 8.270 nan 0.000 0.502 54 A N 0.208 123.082 122.820 0.090 0.000 2.565 54 A HA 0.146 4.454 4.320 -0.020 0.000 0.237 54 A C -0.153 177.576 177.584 0.241 0.000 1.053 54 A CA 0.568 52.676 52.037 0.119 0.000 0.755 54 A CB 0.236 19.242 19.000 0.010 0.000 0.980 54 A HN 0.217 nan 8.150 nan 0.000 0.506 55 T N 2.516 117.279 114.554 0.348 0.000 2.991 55 T HA 0.434 4.772 4.350 -0.020 0.000 0.347 55 T C 0.166 175.021 174.700 0.258 0.000 1.122 55 T CA 0.024 62.275 62.100 0.250 0.000 1.062 55 T CB 0.464 69.420 68.868 0.147 0.000 1.043 55 T HN 0.986 nan 8.240 nan 0.000 0.491 56 S N 3.140 118.857 115.700 0.029 0.000 2.584 56 S HA 0.547 5.005 4.470 -0.020 0.000 0.273 56 S C 0.778 175.247 174.600 -0.218 0.000 1.311 56 S CA -0.757 57.150 58.200 -0.488 0.000 1.034 56 S CB 0.857 63.741 63.200 -0.528 0.000 0.939 56 S HN 0.570 nan 8.310 nan 0.000 0.513 57 L N 0.844 121.928 121.223 -0.232 0.000 2.586 57 L HA 0.413 4.740 4.340 -0.020 0.000 0.204 57 L C 0.733 177.568 176.870 -0.059 0.000 1.053 57 L CA -0.181 54.599 54.840 -0.101 0.000 0.856 57 L CB 0.063 42.082 42.059 -0.066 0.000 1.192 57 L HN 0.855 nan 8.230 nan 0.000 0.484 58 R N -0.589 119.863 120.500 -0.080 0.000 2.728 58 R HA 0.609 4.937 4.340 -0.020 0.000 0.274 58 R C -1.461 174.770 176.300 -0.115 0.000 1.030 58 R CA -0.674 55.403 56.100 -0.038 0.000 0.876 58 R CB 1.769 32.034 30.300 -0.059 0.000 1.259 58 R HN -0.061 nan 8.270 nan 0.000 0.468 59 I N 1.539 122.019 120.570 -0.150 0.000 2.499 59 I HA 0.513 4.670 4.170 -0.020 0.000 0.288 59 I C -1.758 174.255 176.117 -0.172 0.000 1.048 59 I CA -1.424 59.717 61.300 -0.265 0.000 1.062 59 I CB 1.944 39.598 38.000 -0.576 0.000 1.238 59 I HN 0.669 nan 8.210 nan 0.000 0.426 60 L N 8.277 129.427 121.223 -0.120 0.000 2.381 60 L HA 0.531 4.859 4.340 -0.020 0.000 0.274 60 L C -0.923 175.921 176.870 -0.043 0.000 0.988 60 L CA -0.242 54.546 54.840 -0.088 0.000 0.824 60 L CB 1.567 43.571 42.059 -0.091 0.000 1.263 60 L HN 0.567 nan 8.230 nan 0.000 0.410 61 N N 3.054 121.725 118.700 -0.048 0.000 2.401 61 N HA 0.111 4.839 4.740 -0.020 0.000 0.255 61 N C -0.114 175.360 175.510 -0.061 0.000 1.110 61 N CA -0.045 52.992 53.050 -0.021 0.000 0.949 61 N CB 0.584 39.054 38.487 -0.028 0.000 1.110 61 N HN 0.777 nan 8.380 nan 0.000 0.490 62 N N 2.909 121.539 118.700 -0.118 0.000 2.238 62 N HA 0.155 4.883 4.740 -0.020 0.000 0.222 62 N C 0.967 176.373 175.510 -0.174 0.000 1.133 62 N CA 0.184 53.123 53.050 -0.185 0.000 0.854 62 N CB -0.009 38.297 38.487 -0.302 0.000 1.041 62 N HN 0.602 nan 8.380 nan 0.000 0.510 63 G N 0.756 109.521 108.800 -0.059 0.000 2.184 63 G HA2 -0.364 3.584 3.960 -0.020 0.000 0.264 63 G HA3 -0.364 3.584 3.960 -0.020 0.000 0.264 63 G C 0.690 175.725 174.900 0.225 0.000 0.975 63 G CA 0.852 45.991 45.100 0.065 0.000 0.642 63 G HN 0.774 nan 8.290 nan 0.000 0.536 64 H N -1.821 117.339 119.070 0.149 0.000 3.400 64 H HA 0.709 5.265 4.556 0.000 0.000 0.251 64 H C 0.811 176.288 175.328 0.249 0.000 1.040 64 H CA 0.990 57.208 56.048 0.284 0.000 1.175 64 H CB 0.402 30.246 29.762 0.136 0.000 1.487 64 H HN 1.330 nan 8.280 nan 0.000 0.505 65 A N 1.138 123.981 122.820 0.038 0.000 2.506 65 A HA 0.498 4.806 4.320 -0.020 0.000 0.305 65 A C -1.891 175.766 177.584 0.122 0.000 1.166 65 A CA -0.690 51.384 52.037 0.062 0.000 0.638 65 A CB 0.560 19.560 19.000 0.001 0.000 1.336 65 A HN 0.265 nan 8.150 nan 0.000 0.493 66 F N 0.030 120.038 119.950 0.098 0.000 2.480 66 F HA 0.731 5.234 4.527 -0.041 0.000 0.329 66 F C -0.379 175.416 175.800 -0.009 0.000 1.091 66 F CA -0.825 57.156 58.000 -0.032 0.000 0.972 66 F CB 1.449 40.378 39.000 -0.118 0.000 1.150 66 F HN 0.467 nan 8.300 nan 0.000 0.467 67 N N 2.271 120.965 118.700 -0.011 0.000 2.424 67 N HA 0.432 5.160 4.740 -0.020 0.000 0.271 67 N C -1.521 173.862 175.510 -0.212 0.000 0.985 67 N CA -0.722 52.263 53.050 -0.109 0.000 0.921 67 N CB 2.353 40.776 38.487 -0.106 0.000 1.149 67 N HN 0.430 nan 8.380 nan 0.000 0.492 68 V N 3.041 122.675 119.914 -0.467 0.000 2.385 68 V HA 0.168 4.276 4.120 -0.020 0.000 0.269 68 V C -0.019 175.755 176.094 -0.533 0.000 1.043 68 V CA -0.243 61.643 62.300 -0.690 0.000 0.906 68 V CB 0.792 31.849 31.823 -1.276 0.000 0.995 68 V HN 0.639 nan 8.190 nan 0.000 0.467 69 E N 4.231 124.190 120.200 -0.401 0.000 2.202 69 E HA 0.656 4.993 4.350 -0.020 0.000 0.272 69 E C -1.349 175.062 176.600 -0.315 0.000 0.951 69 E CA -0.433 55.848 56.400 -0.198 0.000 0.813 69 E CB 2.084 31.704 29.700 -0.133 0.000 1.151 69 E HN 0.489 nan 8.360 nan 0.000 0.398 70 F N 0.527 120.452 119.950 -0.042 0.000 2.579 70 F HA 0.196 4.712 4.527 -0.018 0.000 0.324 70 F C 0.197 176.015 175.800 0.029 0.000 1.058 70 F CA -1.007 56.994 58.000 0.001 0.000 0.944 70 F CB 1.392 40.390 39.000 -0.004 0.000 1.245 70 F HN 0.303 nan 8.300 nan 0.000 0.477 71 D N 1.770 122.306 120.400 0.226 0.000 2.336 71 D HA 0.077 4.704 4.640 -0.020 0.000 0.249 71 D C -0.187 176.226 176.300 0.190 0.000 1.213 71 D CA -0.057 54.039 54.000 0.160 0.000 0.870 71 D CB 0.593 41.461 40.800 0.114 0.000 1.076 71 D HN 0.565 nan 8.370 nan 0.000 0.483 72 D N 0.983 121.514 120.400 0.217 0.000 2.559 72 D HA -0.056 4.572 4.640 -0.020 0.000 0.234 72 D C 0.875 177.342 176.300 0.278 0.000 1.226 72 D CA -0.240 53.913 54.000 0.256 0.000 0.830 72 D CB -0.308 40.753 40.800 0.436 0.000 1.028 72 D HN 0.176 nan 8.370 nan 0.000 0.492 73 S N -1.254 114.562 115.700 0.193 0.000 2.650 73 S HA 0.090 4.548 4.470 -0.020 0.000 0.219 73 S C 0.608 175.282 174.600 0.123 0.000 0.960 73 S CA -0.137 58.163 58.200 0.166 0.000 0.925 73 S CB -0.036 63.234 63.200 0.117 0.000 0.775 73 S HN 0.279 nan 8.310 nan 0.000 0.525 74 Q N -0.397 119.462 119.800 0.099 0.000 2.575 74 Q HA 0.288 4.616 4.340 -0.020 0.000 0.290 74 Q C -1.880 174.132 176.000 0.020 0.000 0.963 74 Q CA -0.801 55.035 55.803 0.055 0.000 0.783 74 Q CB 1.244 30.011 28.738 0.050 0.000 1.467 74 Q HN 0.020 nan 8.270 nan 0.000 0.402 75 D N 1.361 121.758 120.400 -0.005 0.000 2.934 75 D HA 0.108 4.736 4.640 -0.020 0.000 0.237 75 D C 0.072 176.363 176.300 -0.014 0.000 1.158 75 D CA 0.447 54.425 54.000 -0.037 0.000 0.971 75 D CB 0.341 41.115 40.800 -0.043 0.000 1.123 75 D HN 0.273 nan 8.370 nan 0.000 0.467 76 K N 0.142 120.545 120.400 0.004 0.000 2.315 76 K HA 0.289 4.597 4.320 -0.020 0.000 0.215 76 K C 0.844 177.469 176.600 0.041 0.000 1.047 76 K CA -0.169 56.134 56.287 0.027 0.000 1.020 76 K CB -0.036 32.492 32.500 0.047 0.000 1.211 76 K HN 0.042 nan 8.250 nan 0.000 0.462 77 A N 2.684 125.527 122.820 0.039 0.000 2.473 77 A HA 0.283 4.591 4.320 -0.020 0.000 0.282 77 A C -0.027 177.641 177.584 0.139 0.000 1.163 77 A CA -0.216 51.886 52.037 0.107 0.000 0.827 77 A CB -0.876 18.020 19.000 -0.174 0.000 1.098 77 A HN 0.247 nan 8.150 nan 0.000 0.515 78 V N 1.452 121.459 119.914 0.154 0.000 2.823 78 V HA 0.758 4.866 4.120 -0.020 0.000 0.312 78 V C -0.408 175.669 176.094 -0.028 0.000 1.072 78 V CA -1.059 61.276 62.300 0.058 0.000 0.937 78 V CB 1.882 33.692 31.823 -0.022 0.000 1.013 78 V HN 0.698 nan 8.190 nan 0.000 0.430 79 L N 3.880 125.020 121.223 -0.137 0.000 2.356 79 L HA 0.717 5.045 4.340 -0.020 0.000 0.277 79 L C -0.315 176.423 176.870 -0.221 0.000 0.996 79 L CA -0.384 54.261 54.840 -0.326 0.000 0.822 79 L CB 1.691 43.313 42.059 -0.730 0.000 1.256 79 L HN 1.109 nan 8.230 nan 0.000 0.413 80 K N 3.030 123.312 120.400 -0.196 0.000 2.283 80 K HA 0.894 5.202 4.320 -0.020 0.000 0.257 80 K C -0.110 176.395 176.600 -0.158 0.000 1.066 80 K CA -0.180 56.023 56.287 -0.140 0.000 0.891 80 K CB 1.922 34.381 32.500 -0.067 0.000 1.438 80 K HN 0.632 nan 8.250 nan 0.000 0.464 81 G N -0.863 107.871 108.800 -0.110 0.000 2.725 81 G HA2 0.197 4.145 3.960 -0.020 0.000 0.220 81 G HA3 0.197 4.145 3.960 -0.020 0.000 0.220 81 G C 0.515 175.353 174.900 -0.103 0.000 1.357 81 G CA 0.232 45.281 45.100 -0.085 0.000 0.866 81 G HN 1.737 nan 8.290 nan 0.000 0.548 82 G N -1.105 107.675 108.800 -0.033 0.000 2.550 82 G HA2 0.023 3.971 3.960 -0.020 0.000 0.277 82 G HA3 0.023 3.971 3.960 -0.020 0.000 0.277 82 G C -0.656 174.248 174.900 0.007 0.000 1.190 82 G CA 1.287 46.401 45.100 0.023 0.000 0.971 82 G HN 1.591 nan 8.290 nan 0.000 0.559 83 P HA 0.293 nan 4.420 nan 0.000 0.257 83 P C 0.602 177.868 177.300 -0.056 0.000 1.281 83 P CA 0.237 63.328 63.100 -0.014 0.000 0.826 83 P CB -0.042 31.664 31.700 0.009 0.000 1.237 84 L N 0.115 121.273 121.223 -0.108 0.000 2.375 84 L HA 0.373 4.701 4.340 -0.020 0.000 0.271 84 L C 0.369 177.245 176.870 0.010 0.000 1.107 84 L CA -0.488 54.293 54.840 -0.099 0.000 0.806 84 L CB 0.502 42.404 42.059 -0.261 0.000 1.146 84 L HN -0.248 nan 8.230 nan 0.000 0.447 85 D N 1.671 122.129 120.400 0.096 0.000 2.256 85 D HA 0.496 5.124 4.640 -0.020 0.000 0.240 85 D C 0.562 176.926 176.300 0.107 0.000 1.062 85 D CA 0.636 54.679 54.000 0.072 0.000 0.832 85 D CB 1.885 42.715 40.800 0.051 0.000 1.135 85 D HN 0.757 nan 8.370 nan 0.000 0.484 86 G N 2.698 111.524 108.800 0.043 0.000 2.539 86 G HA2 -0.218 3.730 3.960 -0.020 0.000 0.256 86 G HA3 -0.218 3.730 3.960 -0.020 0.000 0.256 86 G C -0.275 174.661 174.900 0.060 0.000 1.233 86 G CA -0.124 44.981 45.100 0.009 0.000 0.936 86 G HN 0.554 nan 8.290 nan 0.000 0.571 87 T N 0.476 115.028 114.554 -0.005 0.000 2.841 87 T HA 0.637 4.975 4.350 -0.020 0.000 0.283 87 T C -1.143 173.530 174.700 -0.045 0.000 1.000 87 T CA -0.100 62.005 62.100 0.009 0.000 0.977 87 T CB 1.407 70.233 68.868 -0.070 0.000 0.979 87 T HN 0.505 nan 8.240 nan 0.000 0.446 88 Y N 1.454 121.646 120.300 -0.180 0.000 2.361 88 Y HA 0.515 5.052 4.550 -0.022 0.000 0.337 88 Y C 0.714 176.490 175.900 -0.207 0.000 0.965 88 Y CA -1.269 56.720 58.100 -0.185 0.000 1.091 88 Y CB 1.658 40.050 38.460 -0.113 0.000 1.182 88 Y HN 0.267 nan 8.280 nan 0.000 0.450 89 R N 2.322 122.622 120.500 -0.333 0.000 2.428 89 R HA 0.363 4.691 4.340 -0.020 0.000 0.294 89 R C -1.055 175.160 176.300 -0.143 0.000 1.000 89 R CA -1.187 54.719 56.100 -0.324 0.000 0.960 89 R CB 1.487 31.380 30.300 -0.679 0.000 1.076 89 R HN 0.524 nan 8.270 nan 0.000 0.475 90 L N 4.100 125.320 121.223 -0.006 0.000 2.477 90 L HA 0.063 4.391 4.340 -0.020 0.000 0.272 90 L C 0.570 177.381 176.870 -0.097 0.000 1.157 90 L CA 0.886 55.587 54.840 -0.232 0.000 0.889 90 L CB 0.401 42.190 42.059 -0.450 0.000 1.158 90 L HN 0.777 nan 8.230 nan 0.000 0.473 91 I N 2.408 122.989 120.570 0.018 0.000 3.565 91 I HA 0.165 4.323 4.170 -0.020 0.000 0.287 91 I C -0.319 175.908 176.117 0.184 0.000 1.193 91 I CA 0.020 61.439 61.300 0.198 0.000 1.402 91 I CB 0.330 38.531 38.000 0.335 0.000 1.284 91 I HN 0.870 nan 8.210 nan 0.000 0.454 92 Q N 0.392 120.270 119.800 0.130 0.000 2.630 92 Q HA 0.408 4.736 4.340 -0.020 0.000 0.295 92 Q C -1.143 174.959 176.000 0.171 0.000 0.944 92 Q CA -0.763 55.137 55.803 0.162 0.000 0.766 92 Q CB 1.353 30.116 28.738 0.041 0.000 1.471 92 Q HN 0.163 nan 8.270 nan 0.000 0.416 93 F N -1.472 118.571 119.950 0.154 0.000 2.611 93 F HA 0.942 5.460 4.527 -0.016 0.000 0.324 93 F C -0.700 175.049 175.800 -0.085 0.000 1.061 93 F CA -0.690 57.287 58.000 -0.038 0.000 0.954 93 F CB 1.874 40.811 39.000 -0.105 0.000 1.301 93 F HN 0.864 nan 8.300 nan 0.000 0.482 94 H N -0.985 118.122 119.070 0.062 0.000 2.948 94 H HA 0.589 5.136 4.556 -0.015 0.000 0.315 94 H C -2.314 172.836 175.328 -0.296 0.000 1.360 94 H CA -1.184 54.755 56.048 -0.182 0.000 1.125 94 H CB 1.522 31.201 29.762 -0.138 0.000 1.844 94 H HN 0.637 nan 8.280 nan 0.000 0.529 95 F N 0.051 119.916 119.950 -0.141 0.000 2.579 95 F HA 0.445 4.955 4.527 -0.027 0.000 0.324 95 F C 0.401 176.212 175.800 0.018 0.000 1.058 95 F CA -0.715 57.324 58.000 0.066 0.000 0.944 95 F CB 1.617 40.850 39.000 0.388 0.000 1.245 95 F HN 0.390 nan 8.300 nan 0.000 0.477 96 H N 0.324 119.689 119.070 0.493 0.000 2.469 96 H HA 0.387 4.934 4.556 -0.014 0.000 0.342 96 H C -1.346 174.314 175.328 0.553 0.000 1.115 96 H CA -0.812 55.462 56.048 0.377 0.000 1.204 96 H CB 1.877 31.818 29.762 0.298 0.000 1.492 96 H HN 0.833 nan 8.280 nan 0.000 0.499 97 W N 1.402 122.951 121.300 0.415 0.000 3.075 97 W HA 0.632 5.270 4.660 -0.037 0.000 0.334 97 W C -0.863 175.855 176.519 0.332 0.000 1.243 97 W CA -1.342 56.205 57.345 0.337 0.000 1.170 97 W CB 0.490 30.182 29.460 0.386 0.000 1.452 97 W HN 0.685 nan 8.180 nan 0.000 0.572 98 G N -0.031 109.052 108.800 0.471 0.000 2.531 98 G HA2 0.410 4.358 3.960 -0.020 0.000 0.313 98 G HA3 0.410 4.358 3.960 -0.020 0.000 0.313 98 G C 0.314 175.448 174.900 0.389 0.000 1.238 98 G CA -0.390 44.925 45.100 0.359 0.000 0.994 98 G HN 0.996 nan 8.290 nan 0.000 0.493 99 S N -1.474 114.411 115.700 0.309 0.000 2.528 99 S HA 0.287 4.745 4.470 -0.020 0.000 0.219 99 S C 0.516 175.224 174.600 0.180 0.000 0.985 99 S CA 0.178 58.524 58.200 0.244 0.000 0.914 99 S CB -0.097 63.227 63.200 0.207 0.000 0.776 99 S HN 0.201 nan 8.310 nan 0.000 0.526 100 L N 1.022 122.340 121.223 0.159 0.000 2.479 100 L HA 0.505 4.833 4.340 -0.020 0.000 0.255 100 L C -0.206 176.711 176.870 0.079 0.000 1.026 100 L CA -0.334 54.567 54.840 0.102 0.000 0.842 100 L CB 1.422 43.531 42.059 0.083 0.000 1.444 100 L HN -0.070 nan 8.230 nan 0.000 0.409 101 D N 0.772 121.199 120.400 0.044 0.000 2.269 101 D HA -0.016 4.612 4.640 -0.020 0.000 0.208 101 D C 1.674 177.969 176.300 -0.009 0.000 0.963 101 D CA 1.144 55.157 54.000 0.023 0.000 0.864 101 D CB 0.315 41.120 40.800 0.007 0.000 0.936 101 D HN 0.821 nan 8.370 nan 0.000 0.505 102 G N 0.054 108.844 108.800 -0.016 0.000 2.848 102 G HA2 -0.058 3.890 3.960 -0.020 0.000 0.208 102 G HA3 -0.058 3.890 3.960 -0.020 0.000 0.208 102 G C 0.492 175.335 174.900 -0.095 0.000 1.152 102 G CA 0.097 45.163 45.100 -0.055 0.000 0.789 102 G HN 0.355 nan 8.290 nan 0.000 0.531 103 Q N -3.255 116.488 119.800 -0.094 0.000 2.511 103 Q HA 0.631 4.959 4.340 -0.020 0.000 0.289 103 Q C 0.106 175.936 176.000 -0.283 0.000 1.021 103 Q CA -0.530 55.115 55.803 -0.262 0.000 0.785 103 Q CB 1.675 30.304 28.738 -0.182 0.000 1.472 103 Q HN 0.306 nan 8.270 nan 0.000 0.411 104 G N 0.645 109.023 108.800 -0.703 0.000 3.675 104 G HA2 -0.156 3.792 3.960 -0.020 0.000 0.206 104 G HA3 -0.156 3.792 3.960 -0.020 0.000 0.206 104 G C 0.093 174.845 174.900 -0.248 0.000 1.086 104 G CA 0.094 44.946 45.100 -0.414 0.000 0.894 104 G HN 1.100 nan 8.290 nan 0.000 0.412 105 S N 0.520 116.153 115.700 -0.113 0.000 2.600 105 S HA 0.593 5.051 4.470 -0.020 0.000 0.265 105 S C 0.790 175.454 174.600 0.108 0.000 1.325 105 S CA 0.744 59.052 58.200 0.180 0.000 1.002 105 S CB 2.078 65.532 63.200 0.423 0.000 0.921 105 S HN 0.407 nan 8.310 nan 0.000 0.554 106 E N 0.367 120.719 120.200 0.254 0.000 2.121 106 E HA 0.065 4.403 4.350 -0.020 0.000 0.194 106 E C -0.155 176.470 176.600 0.043 0.000 0.940 106 E CA 0.223 56.715 56.400 0.154 0.000 0.884 106 E CB -0.226 29.500 29.700 0.044 0.000 0.874 106 E HN 0.778 nan 8.360 nan 0.000 0.471 107 H N 0.917 120.092 119.070 0.176 0.000 2.771 107 H HA 0.084 4.628 4.556 -0.021 0.000 0.364 107 H C 0.143 175.650 175.328 0.297 0.000 1.133 107 H CA 0.600 56.754 56.048 0.176 0.000 1.423 107 H CB 0.692 30.541 29.762 0.146 0.000 1.425 107 H HN 0.063 nan 8.280 nan 0.000 0.606 108 T N -1.072 113.624 114.554 0.236 0.000 2.924 108 T HA 0.640 4.978 4.350 -0.020 0.000 0.291 108 T C -0.792 173.918 174.700 0.016 0.000 1.045 108 T CA -1.048 61.103 62.100 0.085 0.000 1.015 108 T CB 1.290 70.146 68.868 -0.021 0.000 1.103 108 T HN 0.285 nan 8.240 nan 0.000 0.496 109 V N 2.140 122.006 119.914 -0.080 0.000 2.376 109 V HA 0.349 4.457 4.120 -0.020 0.000 0.287 109 V C -0.568 175.453 176.094 -0.122 0.000 1.015 109 V CA -0.802 61.418 62.300 -0.132 0.000 0.834 109 V CB 0.856 32.639 31.823 -0.068 0.000 1.001 109 V HN 1.105 nan 8.190 nan 0.000 0.428 110 D N 4.939 125.266 120.400 -0.123 0.000 2.692 110 D HA -0.187 4.441 4.640 -0.020 0.000 0.233 110 D C 1.017 177.276 176.300 -0.068 0.000 1.172 110 D CA 0.939 54.899 54.000 -0.067 0.000 0.636 110 D CB -0.444 40.345 40.800 -0.017 0.000 1.028 110 D HN 0.854 nan 8.370 nan 0.000 0.419 111 K N -2.802 117.551 120.400 -0.078 0.000 3.500 111 K HA -0.265 4.043 4.320 -0.020 0.000 0.313 111 K C 0.543 177.078 176.600 -0.108 0.000 1.338 111 K CA 1.163 57.405 56.287 -0.074 0.000 0.963 111 K CB -1.350 31.118 32.500 -0.053 0.000 1.267 111 K HN 0.583 nan 8.250 nan 0.000 0.448 112 K N 2.406 122.715 120.400 -0.150 0.000 2.312 112 K HA 0.156 4.464 4.320 -0.020 0.000 0.287 112 K C -0.465 175.955 176.600 -0.299 0.000 1.062 112 K CA -0.064 56.076 56.287 -0.245 0.000 0.934 112 K CB 0.526 32.830 32.500 -0.328 0.000 1.027 112 K HN -0.027 nan 8.250 nan 0.000 0.478 113 K N 3.498 123.724 120.400 -0.290 0.000 2.201 113 K HA 0.152 4.460 4.320 -0.020 0.000 0.278 113 K C -0.769 175.618 176.600 -0.356 0.000 1.027 113 K CA -0.480 55.643 56.287 -0.272 0.000 0.909 113 K CB 0.683 33.013 32.500 -0.283 0.000 1.062 113 K HN 0.373 nan 8.250 nan 0.000 0.465 114 Y N 0.338 120.504 120.300 -0.223 0.000 2.295 114 Y HA 0.107 4.644 4.550 -0.021 0.000 0.331 114 Y C 1.513 177.380 175.900 -0.056 0.000 1.311 114 Y CA 0.028 58.051 58.100 -0.128 0.000 1.430 114 Y CB 0.767 39.180 38.460 -0.079 0.000 1.339 114 Y HN 0.726 nan 8.280 nan 0.000 0.552 115 A N 0.843 123.768 122.820 0.174 0.000 1.969 115 A HA 0.322 4.630 4.320 -0.020 0.000 0.218 115 A C 0.862 178.561 177.584 0.192 0.000 1.169 115 A CA 1.677 53.785 52.037 0.119 0.000 0.635 115 A CB -0.573 18.481 19.000 0.090 0.000 0.810 115 A HN 0.765 nan 8.150 nan 0.000 0.445 116 A N -1.883 121.107 122.820 0.284 0.000 2.564 116 A HA 0.679 4.987 4.320 -0.020 0.000 0.291 116 A C -1.044 176.800 177.584 0.434 0.000 1.102 116 A CA -0.298 51.969 52.037 0.385 0.000 0.660 116 A CB 0.764 20.014 19.000 0.417 0.000 1.283 116 A HN 0.200 nan 8.150 nan 0.000 0.430 117 E N -0.268 120.212 120.200 0.467 0.000 2.290 117 E HA 0.512 4.849 4.350 -0.020 0.000 0.274 117 E C -2.048 174.696 176.600 0.240 0.000 0.889 117 E CA -0.628 55.983 56.400 0.351 0.000 0.760 117 E CB 1.937 31.838 29.700 0.335 0.000 1.206 117 E HN 0.744 nan 8.360 nan 0.000 0.419 118 L N 4.257 125.539 121.223 0.098 0.000 2.309 118 L HA 0.456 4.784 4.340 -0.020 0.000 0.282 118 L C -1.508 175.353 176.870 -0.015 0.000 1.036 118 L CA -0.116 54.592 54.840 -0.221 0.000 0.806 118 L CB 1.114 42.970 42.059 -0.339 0.000 1.220 118 L HN 0.614 nan 8.230 nan 0.000 0.429 119 H N 5.532 124.485 119.070 -0.195 0.000 2.646 119 H HA 0.488 5.032 4.556 -0.020 0.000 0.328 119 H C -1.149 174.068 175.328 -0.184 0.000 0.998 119 H CA -0.885 55.101 56.048 -0.104 0.000 1.225 119 H CB 1.396 31.125 29.762 -0.055 0.000 1.457 119 H HN 0.473 nan 8.280 nan 0.000 0.505 120 L N 4.302 125.566 121.223 0.068 0.000 2.272 120 L HA 0.304 4.631 4.340 -0.020 0.000 0.289 120 L C -0.360 176.468 176.870 -0.069 0.000 1.032 120 L CA -0.661 54.194 54.840 0.026 0.000 0.810 120 L CB 1.380 43.496 42.059 0.095 0.000 1.205 120 L HN 0.356 nan 8.230 nan 0.000 0.422 121 V N 2.804 122.639 119.914 -0.131 0.000 2.427 121 V HA 0.456 4.564 4.120 -0.020 0.000 0.286 121 V C -0.630 175.388 176.094 -0.127 0.000 1.034 121 V CA -0.619 61.683 62.300 0.003 0.000 0.893 121 V CB 1.214 33.154 31.823 0.194 0.000 0.982 121 V HN 0.684 nan 8.190 nan 0.000 0.452 122 H N 3.008 122.189 119.070 0.185 0.000 2.851 122 H HA 0.579 5.125 4.556 -0.017 0.000 0.372 122 H C -0.940 174.623 175.328 0.392 0.000 1.158 122 H CA -0.678 55.497 56.048 0.212 0.000 1.159 122 H CB 1.555 31.386 29.762 0.115 0.000 1.757 122 H HN 0.790 nan 8.280 nan 0.000 0.546 123 W N 1.584 123.105 121.300 0.368 0.000 2.587 123 W HA 0.403 5.050 4.660 -0.021 0.000 0.324 123 W C -0.601 175.906 176.519 -0.020 0.000 1.040 123 W CA -0.950 56.527 57.345 0.220 0.000 1.222 123 W CB 0.810 30.402 29.460 0.219 0.000 1.381 123 W HN 0.497 nan 8.180 nan 0.000 0.483 124 N N 4.036 122.630 118.700 -0.176 0.000 2.394 124 N HA -0.083 4.645 4.740 -0.020 0.000 0.282 124 N C 0.794 176.232 175.510 -0.120 0.000 1.351 124 N CA 0.836 53.507 53.050 -0.632 0.000 0.936 124 N CB 0.478 38.578 38.487 -0.645 0.000 1.274 124 N HN 0.558 nan 8.380 nan 0.000 0.489 128 Y N 1.648 121.986 120.300 0.063 0.000 2.468 128 Y HA 0.325 4.863 4.550 -0.020 0.000 0.268 128 Y C 1.773 177.709 175.900 0.060 0.000 1.177 128 Y CA 0.064 58.192 58.100 0.046 0.000 1.265 128 Y CB 1.260 39.721 38.460 0.001 0.000 1.103 128 Y HN 0.405 nan 8.280 nan 0.000 0.522 129 G N 1.085 110.036 108.800 0.252 0.000 3.444 129 G HA2 -0.373 3.575 3.960 -0.020 0.000 0.222 129 G HA3 -0.373 3.575 3.960 -0.020 0.000 0.222 129 G C -0.069 174.875 174.900 0.073 0.000 1.358 129 G CA 0.841 46.048 45.100 0.179 0.000 0.880 129 G HN 0.495 nan 8.290 nan 0.000 0.555 130 D N -1.842 118.406 120.400 -0.253 0.000 2.677 130 D HA 0.551 5.178 4.640 -0.020 0.000 0.298 130 D C 0.713 176.399 176.300 -1.022 0.000 1.250 130 D CA -0.166 53.250 54.000 -0.972 0.000 0.888 130 D CB -0.164 40.341 40.800 -0.492 0.000 1.397 130 D HN 0.346 nan 8.370 nan 0.000 0.461 131 F N 0.857 119.929 119.950 -1.464 0.000 2.087 131 F HA -0.036 4.482 4.527 -0.015 0.000 0.299 131 F C 2.229 177.807 175.800 -0.369 0.000 1.100 131 F CA 2.870 60.368 58.000 -0.836 0.000 1.226 131 F CB -0.484 38.139 39.000 -0.629 0.000 0.983 131 F HN 0.501 nan 8.300 nan 0.000 0.479 132 G N 0.258 108.950 108.800 -0.179 0.000 2.476 132 G HA2 -0.287 3.661 3.960 -0.020 0.000 0.218 132 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.218 132 G C 1.790 176.562 174.900 -0.215 0.000 1.164 132 G CA 0.947 45.960 45.100 -0.145 0.000 0.768 132 G HN 0.202 nan 8.290 nan 0.000 0.560 133 K N 0.712 120.993 120.400 -0.199 0.000 2.103 133 K HA 0.160 4.468 4.320 -0.020 0.000 0.204 133 K C 2.939 179.375 176.600 -0.274 0.000 1.052 133 K CA 0.952 57.132 56.287 -0.179 0.000 0.945 133 K CB -0.669 31.781 32.500 -0.084 0.000 0.722 133 K HN 0.239 nan 8.250 nan 0.000 0.443 134 A N 1.317 123.986 122.820 -0.252 0.000 1.958 134 A HA -0.156 4.152 4.320 -0.020 0.000 0.221 134 A C 1.939 179.301 177.584 -0.370 0.000 1.178 134 A CA 2.066 53.957 52.037 -0.244 0.000 0.642 134 A CB -0.714 18.244 19.000 -0.069 0.000 0.816 134 A HN 0.176 nan 8.150 nan 0.000 0.453 135 V N -3.302 116.339 119.914 -0.454 0.000 3.490 135 V HA 0.201 4.308 4.120 -0.020 0.000 0.315 135 V C 0.770 176.707 176.094 -0.262 0.000 1.284 135 V CA 0.825 62.894 62.300 -0.385 0.000 1.233 135 V CB -0.660 30.864 31.823 -0.498 0.000 1.101 135 V HN 0.570 nan 8.190 nan 0.000 0.425 136 Q N 0.096 119.727 119.800 -0.282 0.000 2.149 136 Q HA 0.340 4.668 4.340 -0.020 0.000 0.221 136 Q C -0.393 175.453 176.000 -0.258 0.000 0.807 136 Q CA -0.081 55.588 55.803 -0.224 0.000 1.000 136 Q CB 0.861 29.478 28.738 -0.201 0.000 1.157 136 Q HN 0.681 nan 8.270 nan 0.000 0.487 137 Q N 0.236 119.840 119.800 -0.327 0.000 2.356 137 Q HA 0.251 4.579 4.340 -0.020 0.000 0.270 137 Q C -2.167 173.730 176.000 -0.172 0.000 1.058 137 Q CA -2.102 53.488 55.803 -0.355 0.000 0.802 137 Q CB 1.736 29.959 28.738 -0.859 0.000 1.303 137 Q HN -0.105 nan 8.270 nan 0.000 0.444 138 P HA -0.157 nan 4.420 nan 0.000 0.218 138 P C 0.199 177.521 177.300 0.037 0.000 1.149 138 P CA 1.413 64.507 63.100 -0.010 0.000 0.817 138 P CB 0.308 32.015 31.700 0.012 0.000 0.785 139 D N -1.158 119.293 120.400 0.084 0.000 2.491 139 D HA 0.135 4.763 4.640 -0.020 0.000 0.228 139 D C 1.675 178.132 176.300 0.261 0.000 1.183 139 D CA -0.397 53.716 54.000 0.187 0.000 0.827 139 D CB -1.114 39.822 40.800 0.226 0.000 0.989 139 D HN 0.050 nan 8.370 nan 0.000 0.494 140 G N 0.081 108.952 108.800 0.118 0.000 2.448 140 G HA2 0.091 4.039 3.960 -0.020 0.000 0.218 140 G HA3 0.091 4.039 3.960 -0.020 0.000 0.218 140 G C 0.576 175.596 174.900 0.200 0.000 1.135 140 G CA 0.271 45.431 45.100 0.101 0.000 0.784 140 G HN 0.313 nan 8.290 nan 0.000 0.543 141 L N -0.421 120.954 121.223 0.253 0.000 2.371 141 L HA 0.729 5.057 4.340 -0.020 0.000 0.262 141 L C -0.755 176.250 176.870 0.226 0.000 1.006 141 L CA -1.127 53.891 54.840 0.296 0.000 0.818 141 L CB 2.516 44.631 42.059 0.093 0.000 1.354 141 L HN 0.012 nan 8.230 nan 0.000 0.415 142 A N 2.126 125.025 122.820 0.131 0.000 2.359 142 A HA 0.784 5.092 4.320 -0.020 0.000 0.303 142 A C -1.130 176.336 177.584 -0.196 0.000 1.066 142 A CA -0.468 51.386 52.037 -0.305 0.000 0.730 142 A CB 1.698 20.227 19.000 -0.785 0.000 1.211 142 A HN 0.340 nan 8.150 nan 0.000 0.439 143 V N 3.612 123.236 119.914 -0.484 0.000 2.417 143 V HA 0.360 4.468 4.120 -0.020 0.000 0.291 143 V C -0.105 175.794 176.094 -0.324 0.000 1.024 143 V CA -0.490 61.522 62.300 -0.481 0.000 0.861 143 V CB 1.577 32.745 31.823 -1.091 0.000 0.985 143 V HN 0.826 nan 8.190 nan 0.000 0.436 144 L N 4.519 125.713 121.223 -0.049 0.000 2.260 144 L HA 0.633 4.961 4.340 -0.020 0.000 0.289 144 L C 0.712 177.646 176.870 0.107 0.000 1.057 144 L CA -0.037 54.803 54.840 0.001 0.000 0.811 144 L CB 0.881 42.969 42.059 0.048 0.000 1.184 144 L HN 0.826 nan 8.230 nan 0.000 0.429 145 G N 6.117 115.016 108.800 0.165 0.000 2.343 145 G HA2 0.618 4.565 3.960 -0.020 0.000 0.319 145 G HA3 0.618 4.565 3.960 -0.020 0.000 0.319 145 G C -0.777 174.093 174.900 -0.050 0.000 1.126 145 G CA -0.416 44.817 45.100 0.221 0.000 0.889 145 G HN 0.557 nan 8.290 nan 0.000 0.457 146 I N 1.690 122.219 120.570 -0.070 0.000 2.499 146 I HA 0.293 4.451 4.170 -0.020 0.000 0.288 146 I C -0.771 175.255 176.117 -0.153 0.000 1.048 146 I CA -0.692 60.526 61.300 -0.137 0.000 1.062 146 I CB 2.105 40.089 38.000 -0.026 0.000 1.238 146 I HN 0.254 nan 8.210 nan 0.000 0.426 147 F N 5.881 125.788 119.950 -0.072 0.000 2.429 147 F HA 0.303 4.818 4.527 -0.021 0.000 0.348 147 F C 0.028 175.778 175.800 -0.084 0.000 1.109 147 F CA -0.242 57.627 58.000 -0.219 0.000 1.232 147 F CB 0.462 38.915 39.000 -0.911 0.000 1.157 147 F HN 0.138 nan 8.300 nan 0.000 0.564 148 L N 3.534 124.910 121.223 0.256 0.000 2.307 148 L HA 0.461 4.789 4.340 -0.020 0.000 0.284 148 L C -0.303 176.718 176.870 0.251 0.000 1.023 148 L CA -0.686 54.281 54.840 0.211 0.000 0.810 148 L CB 1.529 43.701 42.059 0.189 0.000 1.231 148 L HN 0.583 nan 8.230 nan 0.000 0.423 149 K N 1.638 122.158 120.400 0.199 0.000 2.318 149 K HA 0.761 5.069 4.320 -0.020 0.000 0.249 149 K C -1.179 175.467 176.600 0.077 0.000 0.942 149 K CA -0.927 55.467 56.287 0.179 0.000 0.808 149 K CB 2.028 34.653 32.500 0.210 0.000 1.189 149 K HN 0.150 nan 8.250 nan 0.000 0.428 150 V N 2.129 122.067 119.914 0.040 0.000 2.508 150 V HA 0.416 4.524 4.120 -0.020 0.000 0.281 150 V C 0.603 176.702 176.094 0.008 0.000 1.041 150 V CA 0.972 63.273 62.300 0.002 0.000 1.016 150 V CB 0.362 32.177 31.823 -0.012 0.000 0.984 150 V HN 1.091 nan 8.190 nan 0.000 0.478 151 G N 3.756 112.556 108.800 0.001 0.000 3.078 151 G HA2 0.230 4.178 3.960 -0.020 0.000 0.131 151 G HA3 0.230 4.178 3.960 -0.020 0.000 0.131 151 G C -0.391 174.509 174.900 -0.000 0.000 1.219 151 G CA -0.184 44.920 45.100 0.006 0.000 1.319 151 G HN 0.536 nan 8.290 nan 0.000 0.653 152 S N 1.020 116.724 115.700 0.006 0.000 2.565 152 S HA 0.605 5.063 4.470 -0.020 0.000 0.276 152 S C 0.759 175.359 174.600 0.001 0.000 1.326 152 S CA 0.177 58.379 58.200 0.003 0.000 1.045 152 S CB 1.243 64.448 63.200 0.009 0.000 0.918 152 S HN 1.221 nan 8.310 nan 0.000 0.505 153 A N 2.221 125.039 122.820 -0.003 0.000 2.547 153 A HA 0.249 4.557 4.320 -0.020 0.000 0.233 153 A C 0.313 177.904 177.584 0.011 0.000 1.067 153 A CA 0.193 52.228 52.037 -0.005 0.000 0.763 153 A CB -0.060 18.938 19.000 -0.002 0.000 1.007 153 A HN 0.586 nan 8.150 nan 0.000 0.506 154 K N 2.401 122.812 120.400 0.018 0.000 2.389 154 K HA 0.485 4.793 4.320 -0.020 0.000 0.261 154 K C -2.370 174.268 176.600 0.064 0.000 1.014 154 K CA -2.188 54.125 56.287 0.044 0.000 0.920 154 K CB 1.279 33.814 32.500 0.059 0.000 1.149 154 K HN 0.260 nan 8.250 nan 0.000 0.444 155 P HA -0.092 nan 4.420 nan 0.000 0.215 155 P C 0.785 178.143 177.300 0.098 0.000 1.153 155 P CA 1.122 64.260 63.100 0.063 0.000 0.853 155 P CB 0.294 32.020 31.700 0.043 0.000 0.788 156 G N -1.072 107.791 108.800 0.105 0.000 2.776 156 G HA2 -0.107 3.841 3.960 -0.020 0.000 0.209 156 G HA3 -0.107 3.841 3.960 -0.020 0.000 0.209 156 G C 1.154 176.240 174.900 0.310 0.000 1.145 156 G CA 0.087 45.272 45.100 0.143 0.000 0.791 156 G HN 0.244 nan 8.290 nan 0.000 0.530 157 L N -0.805 120.589 121.223 0.285 0.000 2.556 157 L HA 0.377 4.705 4.340 -0.020 0.000 0.226 157 L C 2.285 179.323 176.870 0.280 0.000 1.089 157 L CA 0.686 55.734 54.840 0.347 0.000 0.864 157 L CB 0.345 42.546 42.059 0.236 0.000 1.067 157 L HN 0.134 nan 8.230 nan 0.000 0.477 158 Q N 0.271 120.193 119.800 0.204 0.000 2.291 158 Q HA -0.192 4.135 4.340 -0.020 0.000 0.206 158 Q C 1.921 178.035 176.000 0.190 0.000 0.976 158 Q CA 1.674 57.565 55.803 0.147 0.000 0.875 158 Q CB -0.057 28.739 28.738 0.097 0.000 0.927 158 Q HN 0.479 nan 8.270 nan 0.000 0.450 159 K N -1.373 119.211 120.400 0.307 0.000 2.167 159 K HA -0.016 4.291 4.320 -0.020 0.000 0.203 159 K C 1.815 178.667 176.600 0.420 0.000 1.052 159 K CA 1.044 57.541 56.287 0.350 0.000 0.956 159 K CB 0.210 32.940 32.500 0.383 0.000 0.735 159 K HN 0.053 nan 8.250 nan 0.000 0.451 160 V N 0.755 120.896 119.914 0.379 0.000 2.358 160 V HA -0.209 3.899 4.120 -0.020 0.000 0.246 160 V C 2.216 178.258 176.094 -0.088 0.000 1.047 160 V CA 1.329 63.661 62.300 0.054 0.000 1.035 160 V CB -0.397 31.497 31.823 0.118 0.000 0.658 160 V HN 0.043 nan 8.190 nan 0.000 0.452 161 V N 0.561 120.491 119.914 0.025 0.000 2.282 161 V HA -0.323 3.784 4.120 -0.020 0.000 0.249 161 V C 2.315 178.362 176.094 -0.078 0.000 1.057 161 V CA 2.436 64.716 62.300 -0.035 0.000 1.032 161 V CB -0.729 31.102 31.823 0.012 0.000 0.645 161 V HN 0.588 nan 8.190 nan 0.000 0.447 162 D N -0.754 119.640 120.400 -0.010 0.000 2.218 162 D HA -0.107 4.521 4.640 -0.020 0.000 0.204 162 D C 1.930 178.206 176.300 -0.040 0.000 0.976 162 D CA 1.148 55.144 54.000 -0.007 0.000 0.853 162 D CB 0.071 40.899 40.800 0.046 0.000 0.939 162 D HN 0.389 nan 8.370 nan 0.000 0.481 163 V N 0.767 120.637 119.914 -0.074 0.000 3.406 163 V HA -0.009 4.099 4.120 -0.020 0.000 0.263 163 V C 2.145 178.098 176.094 -0.235 0.000 1.172 163 V CA 0.305 62.534 62.300 -0.119 0.000 1.140 163 V CB -0.055 31.703 31.823 -0.107 0.000 0.784 163 V HN 0.137 nan 8.190 nan 0.000 0.467 164 L N -0.431 120.608 121.223 -0.308 0.000 2.191 164 L HA -0.139 4.189 4.340 -0.020 0.000 0.212 164 L C 2.161 178.889 176.870 -0.238 0.000 1.103 164 L CA 1.420 56.031 54.840 -0.382 0.000 0.769 164 L CB -0.689 41.095 42.059 -0.458 0.000 0.908 164 L HN 0.326 nan 8.230 nan 0.000 0.438 165 D N 0.030 120.333 120.400 -0.163 0.000 2.149 165 D HA -0.164 4.463 4.640 -0.020 0.000 0.198 165 D C 2.306 178.545 176.300 -0.101 0.000 0.990 165 D CA 1.683 55.617 54.000 -0.109 0.000 0.839 165 D CB 0.053 40.807 40.800 -0.076 0.000 0.948 165 D HN 0.332 nan 8.370 nan 0.000 0.460 166 S N -0.318 115.314 115.700 -0.112 0.000 2.558 166 S HA 0.001 4.459 4.470 -0.020 0.000 0.217 166 S C 1.220 175.756 174.600 -0.107 0.000 0.975 166 S CA -0.199 57.945 58.200 -0.092 0.000 0.912 166 S CB -0.417 62.736 63.200 -0.078 0.000 0.776 166 S HN 0.427 nan 8.310 nan 0.000 0.526 167 I N -2.267 118.217 120.570 -0.143 0.000 2.913 167 I HA 0.515 4.673 4.170 -0.020 0.000 0.334 167 I C 0.795 176.838 176.117 -0.124 0.000 1.449 167 I CA -0.765 60.454 61.300 -0.136 0.000 0.867 167 I CB 0.591 38.486 38.000 -0.176 0.000 1.918 167 I HN -0.061 nan 8.210 nan 0.000 0.556 168 K N 1.624 121.966 120.400 -0.096 0.000 2.057 168 K HA -0.000 4.308 4.320 -0.020 0.000 0.206 168 K C 0.784 177.355 176.600 -0.048 0.000 1.050 168 K CA 1.821 58.060 56.287 -0.079 0.000 0.935 168 K CB 0.148 32.612 32.500 -0.060 0.000 0.715 168 K HN 0.696 nan 8.250 nan 0.000 0.439 169 T N -1.136 113.396 114.554 -0.036 0.000 2.952 169 T HA 0.222 4.560 4.350 -0.020 0.000 0.286 169 T C -0.562 174.130 174.700 -0.012 0.000 1.024 169 T CA -1.079 61.014 62.100 -0.012 0.000 1.029 169 T CB 1.729 70.594 68.868 -0.006 0.000 1.094 169 T HN 0.116 nan 8.240 nan 0.000 0.515 170 K N 0.193 120.598 120.400 0.008 0.000 2.530 170 K HA 0.249 4.557 4.320 -0.020 0.000 0.280 170 K C 1.444 178.031 176.600 -0.021 0.000 1.004 170 K CA 1.298 57.585 56.287 -0.000 0.000 1.071 170 K CB -0.771 31.738 32.500 0.014 0.000 0.876 170 K HN 1.126 nan 8.250 nan 0.000 0.487 171 G N 3.078 111.857 108.800 -0.036 0.000 2.225 171 G HA2 -0.292 3.656 3.960 -0.020 0.000 0.254 171 G HA3 -0.292 3.656 3.960 -0.020 0.000 0.254 171 G C -0.266 174.608 174.900 -0.043 0.000 0.988 171 G CA 0.378 45.454 45.100 -0.040 0.000 0.625 171 G HN 0.624 nan 8.290 nan 0.000 0.527 172 K N 1.083 121.456 120.400 -0.045 0.000 2.237 172 K HA 0.539 4.847 4.320 -0.020 0.000 0.270 172 K C 0.415 176.975 176.600 -0.067 0.000 1.015 172 K CA 0.609 56.864 56.287 -0.052 0.000 0.949 172 K CB 1.202 33.669 32.500 -0.056 0.000 0.976 172 K HN 0.599 nan 8.250 nan 0.000 0.472 173 S N -0.174 115.486 115.700 -0.067 0.000 2.588 173 S HA 0.793 5.251 4.470 -0.020 0.000 0.275 173 S C -1.289 173.269 174.600 -0.069 0.000 1.130 173 S CA -1.029 57.124 58.200 -0.078 0.000 0.855 173 S CB 2.084 65.243 63.200 -0.069 0.000 1.116 173 S HN 0.677 nan 8.310 nan 0.000 0.472 174 A N 1.063 123.837 122.820 -0.076 0.000 2.469 174 A HA 0.749 5.056 4.320 -0.020 0.000 0.299 174 A C -1.070 176.514 177.584 -0.001 0.000 1.098 174 A CA -0.854 51.159 52.037 -0.040 0.000 0.737 174 A CB 0.794 19.768 19.000 -0.044 0.000 1.312 174 A HN 0.835 nan 8.150 nan 0.000 0.414 175 D N 0.085 120.501 120.400 0.026 0.000 2.443 175 D HA 0.283 4.911 4.640 -0.020 0.000 0.239 175 D C -1.226 175.168 176.300 0.157 0.000 1.136 175 D CA 1.395 55.426 54.000 0.052 0.000 0.879 175 D CB 0.615 41.429 40.800 0.024 0.000 1.195 175 D HN 0.336 nan 8.370 nan 0.000 0.443 176 F N 1.541 121.436 119.950 -0.090 0.000 2.824 176 F HA 0.060 4.582 4.527 -0.008 0.000 0.368 176 F C -0.324 175.427 175.800 -0.082 0.000 1.398 176 F CA -0.493 57.450 58.000 -0.095 0.000 1.142 176 F CB 0.396 39.300 39.000 -0.160 0.000 1.997 176 F HN 0.070 nan 8.300 nan 0.000 0.598 177 T N -1.405 113.053 114.554 -0.161 0.000 2.934 177 T HA 0.388 4.726 4.350 -0.020 0.000 0.283 177 T C 0.341 174.944 174.700 -0.162 0.000 1.005 177 T CA -0.337 61.685 62.100 -0.131 0.000 1.041 177 T CB 1.362 70.191 68.868 -0.065 0.000 1.042 177 T HN 0.450 nan 8.240 nan 0.000 0.505 178 N N -1.394 117.257 118.700 -0.081 0.000 2.776 178 N HA -0.179 4.549 4.740 -0.020 0.000 0.249 178 N C -0.989 174.489 175.510 -0.052 0.000 1.111 178 N CA 0.402 53.423 53.050 -0.048 0.000 0.711 178 N CB -1.897 36.557 38.487 -0.055 0.000 1.065 178 N HN 0.663 nan 8.380 nan 0.000 0.556 179 F N 1.532 121.364 119.950 -0.197 0.000 2.410 179 F HA 0.349 4.870 4.527 -0.011 0.000 0.348 179 F C 0.212 176.098 175.800 0.143 0.000 1.106 179 F CA -0.825 57.111 58.000 -0.107 0.000 1.163 179 F CB 0.798 39.675 39.000 -0.204 0.000 1.129 179 F HN -0.027 nan 8.300 nan 0.000 0.516 180 D N 8.428 128.378 120.400 -0.752 0.000 2.454 180 D HA 0.262 4.890 4.640 -0.020 0.000 0.225 180 D C -1.902 174.064 176.300 -0.557 0.000 1.081 180 D CA -2.146 51.609 54.000 -0.408 0.000 0.864 180 D CB 1.738 42.380 40.800 -0.264 0.000 1.040 180 D HN 0.297 nan 8.370 nan 0.000 0.517 181 P HA -0.001 nan 4.420 nan 0.000 0.237 181 P C 1.059 178.434 177.300 0.125 0.000 1.178 181 P CA 0.210 63.355 63.100 0.076 0.000 0.766 181 P CB 0.392 32.098 31.700 0.010 0.000 0.876 182 R N -0.155 120.410 120.500 0.107 0.000 2.193 182 R HA -0.001 4.326 4.340 -0.020 0.000 0.229 182 R C 2.313 178.632 176.300 0.032 0.000 1.110 182 R CA 1.206 57.368 56.100 0.104 0.000 0.988 182 R CB -0.890 29.446 30.300 0.060 0.000 0.871 182 R HN 0.228 nan 8.270 nan 0.000 0.458 183 G N -0.044 108.742 108.800 -0.023 0.000 2.848 183 G HA2 -0.056 3.892 3.960 -0.020 0.000 0.208 183 G HA3 -0.056 3.892 3.960 -0.020 0.000 0.208 183 G C 1.048 175.985 174.900 0.061 0.000 1.152 183 G CA 0.089 45.184 45.100 -0.008 0.000 0.789 183 G HN 0.179 nan 8.290 nan 0.000 0.531 184 L N -0.275 120.994 121.223 0.077 0.000 2.766 184 L HA 0.407 4.735 4.340 -0.020 0.000 0.242 184 L C 0.313 177.222 176.870 0.064 0.000 1.136 184 L CA -0.133 54.764 54.840 0.096 0.000 0.933 184 L CB 0.312 42.413 42.059 0.071 0.000 1.241 184 L HN 0.023 nan 8.230 nan 0.000 0.522 185 L N 2.048 123.299 121.223 0.047 0.000 2.312 185 L HA 0.384 4.712 4.340 -0.020 0.000 0.281 185 L C -1.806 175.070 176.870 0.011 0.000 1.070 185 L CA -1.807 53.046 54.840 0.021 0.000 0.805 185 L CB 0.710 42.768 42.059 -0.001 0.000 1.174 185 L HN -0.144 nan 8.230 nan 0.000 0.434 186 P HA 0.027 nan 4.420 nan 0.000 0.286 186 P C 0.231 177.521 177.300 -0.016 0.000 1.293 186 P CA -0.384 62.716 63.100 0.001 0.000 0.770 186 P CB 0.919 32.618 31.700 -0.002 0.000 1.206 187 E N -0.180 120.008 120.200 -0.020 0.000 2.046 187 E HA -0.078 4.260 4.350 -0.020 0.000 0.190 187 E C 0.555 177.129 176.600 -0.044 0.000 0.982 187 E CA 0.567 56.950 56.400 -0.028 0.000 0.800 187 E CB -0.177 29.509 29.700 -0.024 0.000 0.756 187 E HN 0.344 nan 8.360 nan 0.000 0.449 188 S N -0.193 115.473 115.700 -0.057 0.000 2.537 188 S HA 0.225 4.683 4.470 -0.020 0.000 0.275 188 S C 0.601 175.156 174.600 -0.075 0.000 1.272 188 S CA -0.617 57.535 58.200 -0.080 0.000 1.050 188 S CB 0.954 64.080 63.200 -0.123 0.000 0.961 188 S HN 0.341 nan 8.310 nan 0.000 0.496 189 L N 2.998 124.186 121.223 -0.060 0.000 2.685 189 L HA 0.249 4.577 4.340 -0.020 0.000 0.233 189 L C -0.072 176.816 176.870 0.031 0.000 1.173 189 L CA -0.256 54.573 54.840 -0.018 0.000 0.961 189 L CB -0.236 41.816 42.059 -0.012 0.000 1.217 189 L HN 0.544 nan 8.230 nan 0.000 0.478 190 D N 1.372 121.703 120.400 -0.116 0.000 2.488 190 D HA 0.149 4.777 4.640 -0.020 0.000 0.238 190 D C -0.418 175.751 176.300 -0.217 0.000 1.138 190 D CA 0.804 54.645 54.000 -0.265 0.000 0.873 190 D CB 0.513 40.921 40.800 -0.654 0.000 1.183 190 D HN 0.143 nan 8.370 nan 0.000 0.458 191 Y N -1.089 119.101 120.300 -0.182 0.000 2.625 191 Y HA 0.590 5.129 4.550 -0.019 0.000 0.338 191 Y C -1.322 174.533 175.900 -0.074 0.000 1.123 191 Y CA -1.502 56.515 58.100 -0.139 0.000 1.046 191 Y CB 0.958 39.397 38.460 -0.034 0.000 1.299 191 Y HN 0.234 nan 8.280 nan 0.000 0.464 192 W N 0.937 122.501 121.300 0.441 0.000 2.516 192 W HA 0.627 5.275 4.660 -0.021 0.000 0.343 192 W C -0.599 176.190 176.519 0.449 0.000 1.094 192 W CA -0.703 56.845 57.345 0.339 0.000 1.250 192 W CB 2.286 31.901 29.460 0.257 0.000 1.308 192 W HN 0.705 nan 8.180 nan 0.000 0.588 193 T N 2.020 116.932 114.554 0.596 0.000 2.909 193 T HA 0.661 4.999 4.350 -0.020 0.000 0.299 193 T C -1.628 173.339 174.700 0.445 0.000 1.073 193 T CA -0.246 62.126 62.100 0.453 0.000 0.999 193 T CB 1.370 70.454 68.868 0.359 0.000 1.098 193 T HN 0.344 nan 8.240 nan 0.000 0.477 194 Y N 1.876 122.318 120.300 0.237 0.000 2.641 194 Y HA 0.751 5.288 4.550 -0.021 0.000 0.333 194 Y C -3.266 172.774 175.900 0.233 0.000 1.174 194 Y CA -2.399 55.819 58.100 0.196 0.000 1.057 194 Y CB 0.779 39.337 38.460 0.164 0.000 1.322 194 Y HN 0.397 nan 8.280 nan 0.000 0.457 195 P HA 0.549 nan 4.420 nan 0.000 0.285 195 P C -0.459 176.907 177.300 0.110 0.000 1.259 195 P CA 0.362 63.479 63.100 0.029 0.000 0.794 195 P CB 1.974 33.736 31.700 0.102 0.000 0.940 196 G N 1.341 110.215 108.800 0.124 0.000 2.793 196 G HA2 0.618 4.566 3.960 -0.020 0.000 0.248 196 G HA3 0.618 4.566 3.960 -0.020 0.000 0.248 196 G C -1.169 173.900 174.900 0.281 0.000 1.198 196 G CA -0.312 44.978 45.100 0.316 0.000 0.865 196 G HN 0.691 nan 8.290 nan 0.000 0.534 197 S N -1.353 114.597 115.700 0.417 0.000 2.651 197 S HA 0.727 5.185 4.470 -0.020 0.000 0.279 197 S C -0.525 174.304 174.600 0.382 0.000 1.148 197 S CA -0.798 57.566 58.200 0.273 0.000 0.837 197 S CB 1.176 64.492 63.200 0.194 0.000 1.138 197 S HN 0.669 nan 8.310 nan 0.000 0.478 198 L N 1.400 122.751 121.223 0.213 0.000 2.467 198 L HA 0.267 4.595 4.340 -0.020 0.000 0.270 198 L C 1.616 178.623 176.870 0.228 0.000 1.205 198 L CA 0.137 55.118 54.840 0.235 0.000 0.828 198 L CB 0.732 42.860 42.059 0.115 0.000 1.101 198 L HN 1.118 nan 8.230 nan 0.000 0.479 199 T N -3.905 110.823 114.554 0.290 0.000 3.069 199 T HA 0.089 4.427 4.350 -0.020 0.000 0.252 199 T C 0.478 175.268 174.700 0.150 0.000 1.053 199 T CA -0.163 62.090 62.100 0.255 0.000 0.964 199 T CB -0.208 68.839 68.868 0.300 0.000 1.005 199 T HN 0.695 nan 8.240 nan 0.000 0.532 200 T N -0.190 114.298 114.554 -0.111 0.000 2.885 200 T HA 0.627 4.965 4.350 -0.020 0.000 0.285 200 T C -3.306 170.791 174.700 -1.004 0.000 1.019 200 T CA -2.574 59.083 62.100 -0.739 0.000 1.010 200 T CB 1.604 70.110 68.868 -0.604 0.000 1.022 200 T HN -0.222 nan 8.240 nan 0.000 0.466 201 P HA 0.098 nan 4.420 nan 0.000 0.264 201 P C -1.680 174.938 177.300 -1.137 0.000 1.179 201 P CA -0.906 61.111 63.100 -1.805 0.000 0.763 201 P CB -0.069 29.900 31.700 -2.886 0.000 0.806 202 P HA 0.040 nan 4.420 nan 0.000 0.252 202 P C 0.165 177.224 177.300 -0.401 0.000 1.265 202 P CA 0.251 62.941 63.100 -0.683 0.000 0.775 202 P CB -0.251 31.359 31.700 -0.149 0.000 1.128 203 L N -2.753 118.234 121.223 -0.394 0.000 3.737 203 L HA -0.215 4.113 4.340 -0.020 0.000 0.418 203 L C 0.075 176.922 176.870 -0.038 0.000 1.216 203 L CA 0.064 54.809 54.840 -0.157 0.000 0.915 203 L CB -2.245 39.754 42.059 -0.101 0.000 1.834 203 L HN 0.086 nan 8.230 nan 0.000 0.943 204 L N 0.589 121.785 121.223 -0.044 0.000 2.455 204 L HA 0.062 4.390 4.340 -0.020 0.000 0.272 204 L C 1.347 178.225 176.870 0.014 0.000 1.174 204 L CA 0.337 55.165 54.840 -0.019 0.000 0.869 204 L CB 0.238 42.266 42.059 -0.051 0.000 1.130 204 L HN 0.139 nan 8.230 nan 0.000 0.474 205 E N 2.698 122.912 120.200 0.023 0.000 2.346 205 E HA 0.072 4.410 4.350 -0.020 0.000 0.317 205 E C -0.122 176.491 176.600 0.021 0.000 1.404 205 E CA -0.184 56.245 56.400 0.048 0.000 1.534 205 E CB 0.036 29.769 29.700 0.056 0.000 1.309 205 E HN 0.668 nan 8.360 nan 0.000 0.499 206 C N 0.714 120.015 119.300 0.002 0.000 3.255 206 C HA 0.219 4.667 4.460 -0.020 0.000 0.282 206 C C 0.517 175.496 174.990 -0.019 0.000 1.441 206 C CA -0.460 58.542 59.018 -0.026 0.000 1.785 206 C CB -0.194 27.498 27.740 -0.080 0.000 2.583 206 C HN 0.210 nan 8.230 nan 0.000 0.615 207 V N 1.723 121.615 119.914 -0.036 0.000 2.417 207 V HA 0.345 4.453 4.120 -0.020 0.000 0.291 207 V C 0.140 176.116 176.094 -0.197 0.000 1.024 207 V CA 0.188 62.388 62.300 -0.167 0.000 0.861 207 V CB 1.647 33.266 31.823 -0.341 0.000 0.985 207 V HN 0.332 nan 8.190 nan 0.000 0.436 208 T N 4.858 119.274 114.554 -0.231 0.000 2.723 208 T HA 0.257 4.595 4.350 -0.020 0.000 0.297 208 T C -0.440 174.024 174.700 -0.394 0.000 0.925 208 T CA 0.024 61.973 62.100 -0.251 0.000 1.030 208 T CB 0.000 68.731 68.868 -0.229 0.000 0.905 208 T HN 0.571 nan 8.240 nan 0.000 0.502 209 W N 3.365 124.452 121.300 -0.355 0.000 2.315 209 W HA 0.594 5.239 4.660 -0.024 0.000 0.316 209 W C 0.002 176.382 176.519 -0.232 0.000 1.211 209 W CA -0.736 56.401 57.345 -0.346 0.000 1.201 209 W CB 0.672 29.769 29.460 -0.606 0.000 1.184 209 W HN 0.456 nan 8.180 nan 0.000 0.544 210 I N 4.196 124.815 120.570 0.082 0.000 2.503 210 I HA 0.180 4.338 4.170 -0.020 0.000 0.282 210 I C -0.984 175.188 176.117 0.092 0.000 1.059 210 I CA -0.777 60.501 61.300 -0.037 0.000 1.081 210 I CB 1.253 39.030 38.000 -0.372 0.000 1.210 210 I HN -0.085 nan 8.210 nan 0.000 0.450 211 V N 7.166 127.216 119.914 0.226 0.000 2.313 211 V HA 0.347 4.455 4.120 -0.020 0.000 0.278 211 V C 0.381 176.599 176.094 0.207 0.000 1.017 211 V CA -0.640 61.751 62.300 0.151 0.000 0.823 211 V CB 1.295 33.147 31.823 0.048 0.000 1.010 211 V HN 0.494 nan 8.190 nan 0.000 0.443 212 L N 4.288 125.545 121.223 0.056 0.000 2.525 212 L HA 0.097 4.425 4.340 -0.020 0.000 0.278 212 L C 1.787 178.713 176.870 0.093 0.000 1.218 212 L CA 0.243 55.105 54.840 0.037 0.000 0.878 212 L CB 0.206 42.255 42.059 -0.017 0.000 1.127 212 L HN 0.696 nan 8.230 nan 0.000 0.492 213 K N 2.827 123.176 120.400 -0.085 0.000 2.103 213 K HA -0.070 4.238 4.320 -0.020 0.000 0.204 213 K C 0.682 177.320 176.600 0.063 0.000 1.052 213 K CA 0.809 57.028 56.287 -0.114 0.000 0.945 213 K CB 0.264 32.337 32.500 -0.712 0.000 0.722 213 K HN 0.680 nan 8.250 nan 0.000 0.443 214 E N 2.571 122.759 120.200 -0.021 0.000 2.130 214 E HA 0.190 4.527 4.350 -0.020 0.000 0.284 214 E C -2.399 174.231 176.600 0.051 0.000 1.018 214 E CA -2.754 53.649 56.400 0.005 0.000 0.817 214 E CB 1.087 30.758 29.700 -0.049 0.000 1.078 214 E HN 0.115 nan 8.360 nan 0.000 0.396 215 P HA 0.145 nan 4.420 nan 0.000 0.276 215 P C -0.055 177.286 177.300 0.069 0.000 1.244 215 P CA -0.344 62.792 63.100 0.061 0.000 0.801 215 P CB 0.785 32.516 31.700 0.053 0.000 1.006 216 I N -1.839 118.776 120.570 0.076 0.000 2.532 216 I HA 0.435 4.593 4.170 -0.020 0.000 0.292 216 I C 0.290 176.458 176.117 0.084 0.000 1.014 216 I CA -0.537 60.808 61.300 0.076 0.000 1.340 216 I CB 1.180 39.229 38.000 0.081 0.000 1.422 216 I HN 0.170 nan 8.210 nan 0.000 0.528 217 S N 5.002 120.740 115.700 0.064 0.000 2.499 217 S HA 0.654 5.112 4.470 -0.020 0.000 0.279 217 S C -0.376 174.242 174.600 0.029 0.000 1.219 217 S CA -0.546 57.685 58.200 0.051 0.000 1.062 217 S CB 0.924 64.148 63.200 0.040 0.000 0.978 217 S HN 0.763 nan 8.310 nan 0.000 0.489 218 V N 2.619 122.536 119.914 0.004 0.000 2.914 218 V HA 0.884 4.992 4.120 -0.020 0.000 0.314 218 V C 0.019 176.079 176.094 -0.057 0.000 1.084 218 V CA -0.847 61.426 62.300 -0.044 0.000 0.963 218 V CB 1.407 33.160 31.823 -0.117 0.000 1.025 218 V HN 0.968 nan 8.190 nan 0.000 0.432 219 S N 1.298 116.956 115.700 -0.070 0.000 2.601 219 S HA 0.303 4.761 4.470 -0.020 0.000 0.271 219 S C 1.341 175.889 174.600 -0.086 0.000 1.305 219 S CA 0.385 58.549 58.200 -0.059 0.000 1.022 219 S CB 1.278 64.452 63.200 -0.043 0.000 0.940 219 S HN 1.413 nan 8.310 nan 0.000 0.525 220 S N 1.473 117.135 115.700 -0.062 0.000 2.380 220 S HA -0.203 4.255 4.470 -0.020 0.000 0.229 220 S C 1.945 176.497 174.600 -0.079 0.000 1.043 220 S CA 1.893 60.054 58.200 -0.065 0.000 1.038 220 S CB -0.778 62.400 63.200 -0.037 0.000 0.872 220 S HN 0.874 nan 8.310 nan 0.000 0.456 221 E N 1.004 121.165 120.200 -0.065 0.000 2.153 221 E HA -0.189 4.149 4.350 -0.020 0.000 0.194 221 E C 2.046 178.589 176.600 -0.095 0.000 0.988 221 E CA 1.034 57.396 56.400 -0.064 0.000 0.811 221 E CB -0.844 28.831 29.700 -0.041 0.000 0.746 221 E HN 0.689 nan 8.360 nan 0.000 0.466 222 Q N 0.505 120.229 119.800 -0.126 0.000 2.084 222 Q HA -0.062 4.266 4.340 -0.020 0.000 0.202 222 Q C 2.363 178.157 176.000 -0.343 0.000 0.978 222 Q CA 1.523 57.212 55.803 -0.190 0.000 0.844 222 Q CB -0.089 28.532 28.738 -0.195 0.000 0.898 222 Q HN 0.192 nan 8.270 nan 0.000 0.426 223 V N 0.616 120.304 119.914 -0.376 0.000 2.719 223 V HA -0.146 3.962 4.120 -0.020 0.000 0.252 223 V C 1.934 177.876 176.094 -0.253 0.000 1.065 223 V CA 0.878 62.877 62.300 -0.502 0.000 1.086 223 V CB -0.167 31.431 31.823 -0.374 0.000 0.700 223 V HN 0.339 nan 8.190 nan 0.000 0.467 224 L N -0.270 120.869 121.223 -0.140 0.000 2.042 224 L HA -0.240 4.088 4.340 -0.020 0.000 0.210 224 L C 2.624 179.462 176.870 -0.053 0.000 1.076 224 L CA 2.116 56.919 54.840 -0.063 0.000 0.749 224 L CB -0.496 41.537 42.059 -0.043 0.000 0.893 224 L HN 0.304 nan 8.230 nan 0.000 0.432 225 K N -0.968 119.389 120.400 -0.072 0.000 2.097 225 K HA -0.142 4.166 4.320 -0.020 0.000 0.205 225 K C 2.029 178.593 176.600 -0.061 0.000 1.050 225 K CA 1.036 57.288 56.287 -0.059 0.000 0.938 225 K CB -0.221 32.241 32.500 -0.065 0.000 0.718 225 K HN 0.012 nan 8.250 nan 0.000 0.442 226 F N 1.814 121.495 119.950 -0.448 0.000 2.085 226 F HA -0.247 4.278 4.527 -0.004 0.000 0.299 226 F C 2.003 177.556 175.800 -0.410 0.000 1.096 226 F CA 1.558 59.097 58.000 -0.770 0.000 1.227 226 F CB -0.462 37.715 39.000 -1.372 0.000 0.983 226 F HN -0.005 nan 8.300 nan 0.000 0.482 227 R N -0.184 120.332 120.500 0.027 0.000 2.313 227 R HA -0.003 4.325 4.340 -0.020 0.000 0.199 227 R C 1.630 178.001 176.300 0.118 0.000 0.958 227 R CA 0.318 56.556 56.100 0.229 0.000 1.047 227 R CB -0.161 30.267 30.300 0.213 0.000 0.955 227 R HN 0.294 nan 8.270 nan 0.000 0.481 228 K N 0.068 120.489 120.400 0.036 0.000 2.400 228 K HA 0.067 4.375 4.320 -0.020 0.000 0.194 228 K C 0.376 176.970 176.600 -0.011 0.000 1.033 228 K CA -0.035 56.255 56.287 0.005 0.000 1.021 228 K CB 0.226 32.712 32.500 -0.022 0.000 0.808 228 K HN -0.046 nan 8.250 nan 0.000 0.505 229 L N 1.918 123.136 121.223 -0.009 0.000 2.492 229 L HA -0.027 4.301 4.340 -0.020 0.000 0.280 229 L C 0.120 176.969 176.870 -0.034 0.000 1.240 229 L CA 0.826 55.654 54.840 -0.021 0.000 0.831 229 L CB -0.053 42.029 42.059 0.037 0.000 1.100 229 L HN 0.159 nan 8.230 nan 0.000 0.505 230 N N 1.816 120.488 118.700 -0.047 0.000 2.362 230 N HA 0.250 4.978 4.740 -0.020 0.000 0.298 230 N C 0.474 175.973 175.510 -0.017 0.000 1.048 230 N CA -0.524 52.502 53.050 -0.040 0.000 0.858 230 N CB 1.290 39.783 38.487 0.010 0.000 1.218 230 N HN 0.425 nan 8.380 nan 0.000 0.488 231 F N 0.514 120.496 119.950 0.053 0.000 2.206 231 F HA -0.086 4.405 4.527 -0.060 0.000 0.298 231 F C 1.674 177.475 175.800 0.003 0.000 1.090 231 F CA 0.103 58.120 58.000 0.028 0.000 1.323 231 F CB 0.097 39.118 39.000 0.035 0.000 1.028 231 F HN 0.514 nan 8.300 nan 0.000 0.492 232 N N 1.397 120.220 118.700 0.205 0.000 2.415 232 N HA 0.104 4.832 4.740 -0.020 0.000 0.248 232 N C 0.169 175.714 175.510 0.060 0.000 1.271 232 N CA 0.278 53.391 53.050 0.104 0.000 0.913 232 N CB 0.607 39.143 38.487 0.083 0.000 1.129 232 N HN 0.053 nan 8.380 nan 0.000 0.444 233 G N -0.674 108.146 108.800 0.034 0.000 2.528 233 G HA2 0.116 4.064 3.960 -0.020 0.000 0.289 233 G HA3 0.116 4.064 3.960 -0.020 0.000 0.289 233 G C -0.404 174.502 174.900 0.010 0.000 1.192 233 G CA -0.607 44.502 45.100 0.014 0.000 0.921 233 G HN 0.742 nan 8.290 nan 0.000 0.512 234 E N -0.429 119.772 120.200 0.001 0.000 2.529 234 E HA 0.261 4.599 4.350 -0.020 0.000 0.259 234 E C 1.297 177.898 176.600 0.002 0.000 0.966 234 E CA 1.029 57.428 56.400 -0.001 0.000 0.937 234 E CB -0.023 29.672 29.700 -0.008 0.000 0.923 234 E HN 1.088 nan 8.360 nan 0.000 0.468 235 G N 3.621 112.423 108.800 0.004 0.000 2.160 235 G HA2 -0.294 3.654 3.960 -0.020 0.000 0.251 235 G HA3 -0.294 3.654 3.960 -0.020 0.000 0.251 235 G C -0.192 174.713 174.900 0.008 0.000 1.008 235 G CA 0.563 45.666 45.100 0.005 0.000 0.724 235 G HN 0.583 nan 8.290 nan 0.000 0.514 236 E N 0.022 120.230 120.200 0.014 0.000 2.235 236 E HA 0.550 4.888 4.350 -0.020 0.000 0.265 236 E C -2.342 174.273 176.600 0.025 0.000 0.940 236 E CA -2.167 54.245 56.400 0.019 0.000 0.819 236 E CB 1.369 31.083 29.700 0.023 0.000 1.206 236 E HN 0.128 nan 8.360 nan 0.000 0.409 237 P HA -0.027 nan 4.420 nan 0.000 0.269 237 P C -0.956 176.371 177.300 0.045 0.000 1.215 237 P CA -0.039 63.080 63.100 0.031 0.000 0.780 237 P CB 0.435 32.154 31.700 0.030 0.000 0.898 238 E N 1.638 121.865 120.200 0.045 0.000 2.257 238 E HA 0.057 4.394 4.350 -0.020 0.000 0.278 238 E C -0.539 176.109 176.600 0.078 0.000 1.049 238 E CA -0.261 56.172 56.400 0.055 0.000 0.876 238 E CB 0.293 30.017 29.700 0.041 0.000 1.035 238 E HN 0.329 nan 8.360 nan 0.000 0.419 239 E N 5.706 125.972 120.200 0.110 0.000 2.182 239 E HA 0.199 4.537 4.350 -0.020 0.000 0.258 239 E C -0.781 175.903 176.600 0.140 0.000 0.879 239 E CA -0.638 55.862 56.400 0.168 0.000 0.754 239 E CB 0.776 30.621 29.700 0.241 0.000 1.162 239 E HN 0.578 nan 8.360 nan 0.000 0.419 240 L N 4.409 125.686 121.223 0.089 0.000 2.490 240 L HA 0.091 4.419 4.340 -0.020 0.000 0.274 240 L C 0.872 177.613 176.870 -0.216 0.000 1.201 240 L CA 0.396 55.237 54.840 0.002 0.000 0.869 240 L CB 0.391 42.485 42.059 0.057 0.000 1.123 240 L HN 0.640 nan 8.230 nan 0.000 0.484 241 M N 5.922 125.263 119.600 -0.432 0.000 2.618 241 M HA 0.281 4.749 4.480 -0.020 0.000 0.322 241 M C -0.783 175.319 176.300 -0.330 0.000 1.471 241 M CA -0.242 54.449 55.300 -1.015 0.000 1.450 241 M CB -0.145 32.125 32.600 -0.550 0.000 1.444 241 M HN 0.439 nan 8.290 nan 0.000 0.471 242 V N 0.857 120.588 119.914 -0.306 0.000 3.049 242 V HA 0.546 4.653 4.120 -0.020 0.000 0.309 242 V C -0.353 175.752 176.094 0.018 0.000 1.148 242 V CA -0.980 61.305 62.300 -0.026 0.000 0.990 242 V CB 1.978 33.908 31.823 0.178 0.000 1.039 242 V HN 0.741 nan 8.190 nan 0.000 0.430 243 D N 2.075 122.518 120.400 0.072 0.000 2.772 243 D HA -0.158 4.469 4.640 -0.020 0.000 0.233 243 D C 0.369 176.530 176.300 -0.232 0.000 1.143 243 D CA 1.437 55.536 54.000 0.166 0.000 0.700 243 D CB -0.861 40.035 40.800 0.159 0.000 1.076 243 D HN 1.100 nan 8.370 nan 0.000 0.430 244 N N 0.449 118.919 118.700 -0.382 0.000 2.843 244 N HA 0.044 4.771 4.740 -0.020 0.000 0.284 244 N C -0.133 174.973 175.510 -0.672 0.000 1.274 244 N CA -0.467 51.950 53.050 -1.055 0.000 1.045 244 N CB -0.509 37.604 38.487 -0.622 0.000 1.370 244 N HN 0.423 nan 8.380 nan 0.000 0.525 245 W N -0.671 120.413 121.300 -0.360 0.000 2.819 245 W HA 0.528 5.175 4.660 -0.022 0.000 0.337 245 W C -0.502 176.161 176.519 0.240 0.000 1.077 245 W CA -1.113 56.282 57.345 0.084 0.000 1.226 245 W CB 0.686 30.210 29.460 0.107 0.000 1.419 245 W HN -0.113 nan 8.180 nan 0.000 0.502 246 R N 3.967 124.734 120.500 0.445 0.000 2.349 246 R HA 0.417 4.745 4.340 -0.020 0.000 0.299 246 R C -2.152 174.309 176.300 0.270 0.000 1.027 246 R CA -1.427 54.821 56.100 0.248 0.000 0.958 246 R CB 1.407 31.881 30.300 0.290 0.000 1.047 246 R HN 0.157 nan 8.270 nan 0.000 0.468 247 P HA 0.105 nan 4.420 nan 0.000 0.274 247 P C -0.998 176.363 177.300 0.102 0.000 1.256 247 P CA -0.389 62.864 63.100 0.256 0.000 0.795 247 P CB 0.616 32.417 31.700 0.169 0.000 1.038 248 A N 1.582 124.450 122.820 0.079 0.000 2.483 248 A HA 0.200 4.508 4.320 -0.020 0.000 0.238 248 A C 0.322 177.893 177.584 -0.021 0.000 1.070 248 A CA 0.240 52.269 52.037 -0.013 0.000 0.770 248 A CB -0.404 18.582 19.000 -0.023 0.000 1.008 248 A HN 0.455 nan 8.150 nan 0.000 0.497 249 Q N 0.432 120.206 119.800 -0.043 0.000 2.359 249 Q HA 0.477 4.805 4.340 -0.020 0.000 0.275 249 Q C -2.608 173.371 176.000 -0.034 0.000 1.082 249 Q CA -2.108 53.679 55.803 -0.026 0.000 0.849 249 Q CB 0.564 29.301 28.738 -0.001 0.000 1.377 249 Q HN 0.467 nan 8.270 nan 0.000 0.452 250 P HA -0.055 nan 4.420 nan 0.000 0.262 250 P C 0.550 177.839 177.300 -0.019 0.000 1.182 250 P CA 0.020 63.107 63.100 -0.022 0.000 0.761 250 P CB 0.458 32.151 31.700 -0.012 0.000 0.795 251 L N 4.099 125.301 121.223 -0.035 0.000 2.109 251 L HA -0.038 4.290 4.340 -0.020 0.000 0.207 251 L C 0.738 177.611 176.870 0.004 0.000 1.086 251 L CA 1.375 56.193 54.840 -0.038 0.000 0.760 251 L CB -0.990 41.030 42.059 -0.065 0.000 0.910 251 L HN 0.392 nan 8.230 nan 0.000 0.437 252 K N 0.770 121.172 120.400 0.003 0.000 3.257 252 K HA -0.327 3.981 4.320 -0.020 0.000 0.270 252 K C 0.480 177.095 176.600 0.025 0.000 0.984 252 K CA 0.775 57.072 56.287 0.016 0.000 0.739 252 K CB -1.869 30.646 32.500 0.025 0.000 1.351 252 K HN 0.683 nan 8.250 nan 0.000 0.463 253 N N -1.243 117.469 118.700 0.019 0.000 2.948 253 N HA -0.216 4.512 4.740 -0.020 0.000 0.239 253 N C -0.468 175.066 175.510 0.041 0.000 0.954 253 N CA 0.954 54.019 53.050 0.025 0.000 0.941 253 N CB -0.136 38.365 38.487 0.024 0.000 1.101 253 N HN 0.370 nan 8.380 nan 0.000 0.579 254 R N 1.075 121.608 120.500 0.055 0.000 2.679 254 R HA 0.174 4.502 4.340 -0.020 0.000 0.269 254 R C 0.294 176.635 176.300 0.068 0.000 1.076 254 R CA 0.191 56.343 56.100 0.087 0.000 1.160 254 R CB 0.625 31.013 30.300 0.147 0.000 1.054 254 R HN 0.232 nan 8.270 nan 0.000 0.507 255 Q N 2.000 121.857 119.800 0.095 0.000 2.330 255 Q HA 0.355 4.683 4.340 -0.020 0.000 0.269 255 Q C -1.234 174.840 176.000 0.122 0.000 1.022 255 Q CA -0.481 55.368 55.803 0.077 0.000 0.796 255 Q CB 1.275 30.052 28.738 0.065 0.000 1.271 255 Q HN 0.527 nan 8.270 nan 0.000 0.450 256 I N 3.795 124.423 120.570 0.096 0.000 2.325 256 I HA 0.297 4.455 4.170 -0.020 0.000 0.291 256 I C -0.167 176.047 176.117 0.162 0.000 1.019 256 I CA -0.671 60.724 61.300 0.158 0.000 1.302 256 I CB 1.185 39.220 38.000 0.058 0.000 1.401 256 I HN 0.598 nan 8.210 nan 0.000 0.485 257 K N 4.668 125.186 120.400 0.196 0.000 2.130 257 K HA 0.640 4.948 4.320 -0.020 0.000 0.268 257 K C -0.289 176.393 176.600 0.137 0.000 0.983 257 K CA -0.418 55.940 56.287 0.118 0.000 0.893 257 K CB 1.806 34.336 32.500 0.051 0.000 1.066 257 K HN 0.710 nan 8.250 nan 0.000 0.450 258 A N 1.013 123.813 122.820 -0.034 0.000 2.310 258 A HA 0.209 4.517 4.320 -0.020 0.000 0.299 258 A C 0.805 178.147 177.584 -0.403 0.000 1.147 258 A CA -0.426 51.401 52.037 -0.350 0.000 0.818 258 A CB 0.631 19.161 19.000 -0.783 0.000 1.096 258 A HN 0.818 nan 8.150 nan 0.000 0.495 259 S N 0.907 116.309 115.700 -0.497 0.000 2.603 259 S HA 0.280 4.737 4.470 -0.020 0.000 0.220 259 S C 0.218 174.858 174.600 0.068 0.000 0.967 259 S CA 0.462 58.399 58.200 -0.438 0.000 0.920 259 S CB -0.786 61.779 63.200 -1.059 0.000 0.773 259 S HN 1.077 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.941 119.950 -0.016 0.000 2.286 260 F HA 0.000 4.515 4.527 -0.021 0.000 0.279 260 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 260 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574