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 1m71_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVLTQTPLS LPVRLGDQAS IScRSSSDGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ TTHVPXTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.006 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 V N 1.547 121.473 119.914 0.019 0.000 2.313 2 V HA 0.222 4.341 4.120 -0.001 0.000 0.252 2 V C 0.422 176.535 176.094 0.032 0.000 1.112 2 V CA -0.599 61.718 62.300 0.029 0.000 0.984 2 V CB 0.490 32.353 31.823 0.067 0.000 1.157 2 V HN 0.315 nan 8.190 nan 0.000 0.493 3 V N 6.980 126.912 119.914 0.031 0.000 2.470 3 V HA 0.243 4.363 4.120 -0.001 0.000 0.276 3 V C 0.233 176.351 176.094 0.039 0.000 1.040 3 V CA 0.008 62.331 62.300 0.037 0.000 1.008 3 V CB 0.870 32.715 31.823 0.035 0.000 0.990 3 V HN 0.604 nan 8.190 nan 0.000 0.477 4 L N 4.816 126.063 121.223 0.041 0.000 2.329 4 L HA 0.592 4.932 4.340 -0.001 0.000 0.279 4 L C 0.016 176.922 176.870 0.059 0.000 1.014 4 L CA -0.243 54.617 54.840 0.034 0.000 0.814 4 L CB 2.124 44.182 42.059 -0.001 0.000 1.257 4 L HN 0.575 nan 8.230 nan 0.000 0.424 5 T N 2.315 116.908 114.554 0.065 0.000 2.864 5 T HA 0.324 4.673 4.350 -0.001 0.000 0.299 5 T C -0.401 174.354 174.700 0.093 0.000 1.011 5 T CA -0.609 61.538 62.100 0.078 0.000 0.975 5 T CB 1.294 70.204 68.868 0.071 0.000 0.962 5 T HN 0.457 nan 8.240 nan 0.000 0.448 6 Q N 1.813 121.676 119.800 0.104 0.000 2.230 6 Q HA 0.621 4.961 4.340 -0.001 0.000 0.248 6 Q C -0.456 175.613 176.000 0.114 0.000 0.915 6 Q CA -0.519 55.361 55.803 0.128 0.000 0.900 6 Q CB 1.379 30.201 28.738 0.140 0.000 1.229 6 Q HN 0.529 nan 8.270 nan 0.000 0.439 7 T N 2.826 117.456 114.554 0.126 0.000 3.032 7 T HA 0.402 4.752 4.350 -0.001 0.000 0.312 7 T C -2.452 172.303 174.700 0.090 0.000 1.078 7 T CA -1.012 61.144 62.100 0.094 0.000 1.028 7 T CB 1.894 70.810 68.868 0.080 0.000 1.091 7 T HN 0.433 nan 8.240 nan 0.000 0.457 8 P HA 0.418 nan 4.420 nan 0.000 0.323 8 P C 0.326 177.661 177.300 0.059 0.000 1.309 8 P CA -0.442 62.690 63.100 0.054 0.000 0.739 8 P CB 1.096 32.819 31.700 0.038 0.000 1.454 9 L N -1.406 119.846 121.223 0.048 0.000 2.362 9 L HA 0.241 4.581 4.340 -0.001 0.000 0.204 9 L C 0.976 177.872 176.870 0.043 0.000 1.060 9 L CA 1.527 56.395 54.840 0.046 0.000 0.827 9 L CB -0.482 41.602 42.059 0.042 0.000 1.027 9 L HN 0.251 nan 8.230 nan 0.000 0.474 10 S N -0.057 115.666 115.700 0.039 0.000 2.500 10 S HA 0.689 5.159 4.470 -0.001 0.000 0.301 10 S C -1.264 173.360 174.600 0.039 0.000 1.092 10 S CA -0.359 57.866 58.200 0.042 0.000 1.030 10 S CB 2.289 65.508 63.200 0.033 0.000 1.031 10 S HN 0.021 nan 8.310 nan 0.000 0.483 11 L N 4.746 125.995 121.223 0.044 0.000 2.504 11 L HA 0.613 4.953 4.340 -0.001 0.000 0.265 11 L C -3.104 173.791 176.870 0.041 0.000 0.975 11 L CA -1.674 53.185 54.840 0.032 0.000 0.864 11 L CB 1.343 43.411 42.059 0.016 0.000 1.212 11 L HN 0.301 nan 8.230 nan 0.000 0.416 12 P HA 0.465 nan 4.420 nan 0.000 0.278 12 P C -1.523 175.802 177.300 0.041 0.000 1.238 12 P CA -0.325 62.813 63.100 0.062 0.000 0.794 12 P CB 1.633 33.374 31.700 0.067 0.000 0.955 13 V N 3.014 122.955 119.914 0.045 0.000 2.924 13 V HA 0.333 4.453 4.120 -0.001 0.000 0.300 13 V C -0.794 175.305 176.094 0.009 0.000 1.227 13 V CA -0.832 61.477 62.300 0.015 0.000 0.954 13 V CB 2.053 33.873 31.823 -0.005 0.000 1.055 13 V HN 0.418 nan 8.190 nan 0.000 0.429 14 R N 4.973 125.468 120.500 -0.008 0.000 2.539 14 R HA 0.521 4.861 4.340 -0.001 0.000 0.275 14 R C -0.121 176.162 176.300 -0.028 0.000 1.077 14 R CA -0.526 55.560 56.100 -0.022 0.000 1.097 14 R CB 0.668 30.953 30.300 -0.024 0.000 1.018 14 R HN 0.630 nan 8.270 nan 0.000 0.483 15 L N 0.936 122.138 121.223 -0.034 0.000 2.489 15 L HA -0.122 4.217 4.340 -0.001 0.000 0.285 15 L C 1.767 178.614 176.870 -0.038 0.000 1.259 15 L CA 1.146 55.966 54.840 -0.033 0.000 0.828 15 L CB -0.076 41.962 42.059 -0.034 0.000 1.094 15 L HN 1.037 nan 8.230 nan 0.000 0.524 16 G N 0.251 109.025 108.800 -0.043 0.000 2.366 16 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.263 16 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.263 16 G C 0.309 175.175 174.900 -0.057 0.000 0.986 16 G CA 0.787 45.857 45.100 -0.050 0.000 0.632 16 G HN 0.692 nan 8.290 nan 0.000 0.555 17 D N 0.271 120.639 120.400 -0.053 0.000 2.356 17 D HA 0.545 5.184 4.640 -0.001 0.000 0.258 17 D C 1.039 177.294 176.300 -0.074 0.000 1.279 17 D CA 0.134 54.101 54.000 -0.055 0.000 1.016 17 D CB 0.184 40.958 40.800 -0.044 0.000 1.107 17 D HN 0.312 nan 8.370 nan 0.000 0.544 18 Q N -1.038 118.718 119.800 -0.074 0.000 2.193 18 Q HA 0.760 5.100 4.340 -0.001 0.000 0.246 18 Q C -1.110 174.833 176.000 -0.094 0.000 0.959 18 Q CA -0.725 55.022 55.803 -0.093 0.000 0.904 18 Q CB 1.973 30.660 28.738 -0.084 0.000 1.238 18 Q HN 0.410 nan 8.270 nan 0.000 0.469 19 A N 0.460 123.207 122.820 -0.122 0.000 2.517 19 A HA 0.781 5.101 4.320 -0.001 0.000 0.297 19 A C -1.347 176.145 177.584 -0.154 0.000 1.050 19 A CA -0.614 51.347 52.037 -0.128 0.000 0.694 19 A CB 1.492 20.402 19.000 -0.149 0.000 1.277 19 A HN 0.513 nan 8.150 nan 0.000 0.400 20 S N 1.009 116.632 115.700 -0.129 0.000 2.571 20 S HA 0.713 5.183 4.470 -0.001 0.000 0.284 20 S C -0.979 173.559 174.600 -0.103 0.000 1.128 20 S CA -0.346 57.772 58.200 -0.135 0.000 0.970 20 S CB 1.120 64.263 63.200 -0.094 0.000 1.039 20 S HN 0.544 nan 8.310 nan 0.000 0.485 21 I N 2.515 123.004 120.570 -0.134 0.000 2.530 21 I HA 0.537 4.706 4.170 -0.001 0.000 0.297 21 I C 0.152 176.330 176.117 0.101 0.000 1.011 21 I CA -0.332 60.968 61.300 -0.000 0.000 1.107 21 I CB 2.146 40.184 38.000 0.063 0.000 1.285 21 I HN 0.697 nan 8.210 nan 0.000 0.436 22 S N 3.929 119.761 115.700 0.221 0.000 2.454 22 S HA 0.666 5.136 4.470 -0.001 0.000 0.306 22 S C -0.761 174.076 174.600 0.395 0.000 1.100 22 S CA -0.695 57.682 58.200 0.295 0.000 1.087 22 S CB 1.454 64.751 63.200 0.163 0.000 1.019 22 S HN 0.746 nan 8.310 nan 0.000 0.480 23 c N 5.021 123.918 118.600 0.495 0.000 2.340 23 c HA 0.835 5.405 4.570 -0.001 0.000 0.323 23 c C -0.310 173.954 174.090 0.291 0.000 1.260 23 c CA -0.501 55.986 56.329 0.262 0.000 1.464 23 c CB -0.042 42.403 42.510 -0.109 0.000 2.156 23 c HN 1.147 nan 8.230 nan 0.000 0.476 24 R N 4.191 124.809 120.500 0.197 0.000 2.575 24 R HA 0.722 5.062 4.340 -0.001 0.000 0.293 24 R C -0.479 175.908 176.300 0.145 0.000 0.983 24 R CA -0.145 56.088 56.100 0.221 0.000 0.887 24 R CB 1.611 32.005 30.300 0.156 0.000 1.184 24 R HN 0.727 nan 8.270 nan 0.000 0.445 25 S N 1.598 117.400 115.700 0.170 0.000 2.669 25 S HA 0.138 4.608 4.470 -0.001 0.000 0.270 25 S C 1.023 175.677 174.600 0.090 0.000 1.225 25 S CA -0.227 58.034 58.200 0.101 0.000 0.991 25 S CB 1.611 64.868 63.200 0.095 0.000 0.987 25 S HN 0.807 nan 8.310 nan 0.000 0.552 26 S N 0.464 116.201 115.700 0.063 0.000 2.436 26 S HA 0.042 4.512 4.470 -0.001 0.000 0.228 26 S C 1.204 175.832 174.600 0.047 0.000 1.014 26 S CA 0.726 58.955 58.200 0.048 0.000 0.950 26 S CB -0.505 62.714 63.200 0.032 0.000 0.784 26 S HN 0.649 nan 8.310 nan 0.000 0.504 27 S N 1.325 117.080 115.700 0.091 0.000 3.084 27 S HA 0.079 4.548 4.470 -0.001 0.000 0.262 27 S C 0.819 175.459 174.600 0.066 0.000 1.081 27 S CA 0.258 58.500 58.200 0.070 0.000 0.855 27 S CB -0.170 63.066 63.200 0.060 0.000 0.857 27 S HN 0.703 nan 8.310 nan 0.000 0.449 28 D N 2.669 123.120 120.400 0.085 0.000 2.400 28 D HA 0.141 4.781 4.640 -0.001 0.000 0.242 28 D C 1.138 177.474 176.300 0.060 0.000 1.077 28 D CA 0.856 54.903 54.000 0.079 0.000 0.943 28 D CB -1.193 39.675 40.800 0.112 0.000 0.882 28 D HN 0.474 nan 8.370 nan 0.000 0.529 29 G N 0.089 108.919 108.800 0.050 0.000 2.295 29 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.287 29 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.287 29 G C -0.328 174.562 174.900 -0.016 0.000 1.055 29 G CA 0.008 45.121 45.100 0.022 0.000 0.922 29 G HN 0.532 nan 8.290 nan 0.000 0.503 30 N N -0.255 118.418 118.700 -0.045 0.000 2.371 30 N HA 0.443 5.182 4.740 -0.001 0.000 0.291 30 N C -0.587 174.718 175.510 -0.342 0.000 1.053 30 N CA -0.254 52.655 53.050 -0.234 0.000 0.870 30 N CB 1.673 39.942 38.487 -0.364 0.000 1.503 30 N HN 0.064 nan 8.380 nan 0.000 0.485 31 T N 2.961 117.334 114.554 -0.301 0.000 2.771 31 T HA 0.268 4.618 4.350 -0.001 0.000 0.291 31 T C -0.046 174.402 174.700 -0.420 0.000 0.954 31 T CA 0.016 61.989 62.100 -0.211 0.000 1.045 31 T CB 0.158 69.014 68.868 -0.021 0.000 0.917 31 T HN 0.244 nan 8.240 nan 0.000 0.484 32 Y N 3.441 123.629 120.300 -0.188 0.000 2.812 32 Y HA 0.349 4.898 4.550 -0.001 0.000 0.354 32 Y C 0.197 175.625 175.900 -0.786 0.000 1.276 32 Y CA -0.836 57.096 58.100 -0.280 0.000 1.639 32 Y CB 0.163 38.559 38.460 -0.105 0.000 1.741 32 Y HN 0.310 nan 8.280 nan 0.000 0.479 33 L N 4.147 124.897 121.223 -0.790 0.000 2.296 33 L HA 0.501 4.841 4.340 -0.001 0.000 0.286 33 L C -0.945 175.345 176.870 -0.967 0.000 1.023 33 L CA -0.247 54.019 54.840 -0.957 0.000 0.812 33 L CB 0.603 42.094 42.059 -0.946 0.000 1.223 33 L HN 0.442 nan 8.230 nan 0.000 0.421 34 H N 3.116 121.942 119.070 -0.406 0.000 2.865 34 H HA 0.366 4.922 4.556 0.000 0.000 0.372 34 H C -1.628 173.357 175.328 -0.570 0.000 1.173 34 H CA -0.523 55.296 56.048 -0.382 0.000 1.147 34 H CB 1.306 30.802 29.762 -0.442 0.000 1.805 34 H HN 0.575 nan 8.280 nan 0.000 0.553 35 W N 1.311 122.498 121.300 -0.187 0.000 2.600 35 W HA 0.450 5.109 4.660 -0.002 0.000 0.325 35 W C -0.976 175.446 176.519 -0.160 0.000 1.034 35 W CA -0.538 56.765 57.345 -0.070 0.000 1.226 35 W CB 0.966 30.458 29.460 0.054 0.000 1.379 35 W HN 0.397 nan 8.180 nan 0.000 0.466 36 Y N 3.171 123.701 120.300 0.383 0.000 2.468 36 Y HA 0.603 5.153 4.550 -0.001 0.000 0.342 36 Y C -0.347 175.688 175.900 0.225 0.000 1.021 36 Y CA -1.457 56.810 58.100 0.277 0.000 1.079 36 Y CB 1.728 40.346 38.460 0.264 0.000 1.226 36 Y HN 0.169 nan 8.280 nan 0.000 0.460 37 L N 3.617 124.969 121.223 0.215 0.000 2.313 37 L HA 0.480 4.820 4.340 -0.001 0.000 0.283 37 L C -0.882 175.981 176.870 -0.012 0.000 1.013 37 L CA -0.576 54.184 54.840 -0.132 0.000 0.816 37 L CB 1.591 43.446 42.059 -0.339 0.000 1.236 37 L HN 0.740 nan 8.230 nan 0.000 0.419 38 Q N 4.851 124.638 119.800 -0.021 0.000 2.363 38 Q HA 0.399 4.739 4.340 -0.001 0.000 0.265 38 Q C -1.107 174.882 176.000 -0.018 0.000 1.032 38 Q CA -0.615 55.218 55.803 0.049 0.000 0.746 38 Q CB 1.025 29.878 28.738 0.192 0.000 1.237 38 Q HN 0.684 nan 8.270 nan 0.000 0.475 39 K N 3.486 123.872 120.400 -0.024 0.000 2.107 39 K HA 0.346 4.666 4.320 -0.001 0.000 0.251 39 K C -2.400 174.205 176.600 0.008 0.000 1.012 39 K CA -1.811 54.465 56.287 -0.018 0.000 0.920 39 K CB 0.321 32.815 32.500 -0.010 0.000 1.033 39 K HN 0.458 nan 8.250 nan 0.000 0.478 40 P HA -0.141 nan 4.420 nan 0.000 0.257 40 P C 0.226 177.537 177.300 0.018 0.000 1.153 40 P CA 1.244 64.355 63.100 0.018 0.000 0.762 40 P CB 0.030 31.737 31.700 0.011 0.000 0.743 41 G N 1.982 110.795 108.800 0.023 0.000 2.258 41 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.274 41 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.274 41 G C 0.026 174.933 174.900 0.011 0.000 1.021 41 G CA 0.008 45.118 45.100 0.017 0.000 0.798 41 G HN 0.582 nan 8.290 nan 0.000 0.507 42 Q N -0.917 118.891 119.800 0.013 0.000 2.552 42 Q HA 0.618 4.957 4.340 -0.001 0.000 0.289 42 Q C 0.201 176.205 176.000 0.007 0.000 1.097 42 Q CA -0.304 55.504 55.803 0.009 0.000 0.812 42 Q CB 1.716 30.460 28.738 0.011 0.000 1.460 42 Q HN 0.544 nan 8.270 nan 0.000 0.452 43 S N 1.413 117.114 115.700 0.002 0.000 2.499 43 S HA 0.362 4.832 4.470 -0.001 0.000 0.275 43 S C -2.220 172.384 174.600 0.006 0.000 1.257 43 S CA -1.160 57.033 58.200 -0.010 0.000 1.050 43 S CB 0.358 63.549 63.200 -0.014 0.000 0.937 43 S HN 0.316 nan 8.310 nan 0.000 0.490 44 P HA 0.125 nan 4.420 nan 0.000 0.266 44 P C -0.728 176.615 177.300 0.070 0.000 1.193 44 P CA -0.101 63.025 63.100 0.045 0.000 0.770 44 P CB 0.478 32.170 31.700 -0.014 0.000 0.836 45 K N 1.132 121.634 120.400 0.170 0.000 2.340 45 K HA 0.481 4.801 4.320 -0.001 0.000 0.244 45 K C -0.504 176.351 176.600 0.425 0.000 0.973 45 K CA -1.220 55.205 56.287 0.231 0.000 0.828 45 K CB 1.436 34.027 32.500 0.151 0.000 1.226 45 K HN 0.266 nan 8.250 nan 0.000 0.437 46 L N 2.898 124.353 121.223 0.388 0.000 2.290 46 L HA 0.193 4.533 4.340 -0.001 0.000 0.284 46 L C 0.057 177.054 176.870 0.212 0.000 1.078 46 L CA 0.443 55.408 54.840 0.208 0.000 0.815 46 L CB 0.269 42.252 42.059 -0.127 0.000 1.162 46 L HN 0.706 nan 8.230 nan 0.000 0.435 47 L N 4.760 126.044 121.223 0.101 0.000 2.519 47 L HA 0.342 4.682 4.340 -0.001 0.000 0.194 47 L C -0.136 176.832 176.870 0.164 0.000 1.072 47 L CA -0.098 54.803 54.840 0.101 0.000 0.845 47 L CB 0.209 42.267 42.059 -0.001 0.000 1.138 47 L HN 0.402 nan 8.230 nan 0.000 0.487 48 I N 0.370 121.034 120.570 0.158 0.000 2.498 48 I HA 0.281 4.451 4.170 -0.001 0.000 0.290 48 I C -1.038 175.201 176.117 0.203 0.000 1.032 48 I CA -0.646 60.753 61.300 0.165 0.000 1.073 48 I CB 1.690 39.809 38.000 0.198 0.000 1.251 48 I HN 0.045 nan 8.210 nan 0.000 0.426 49 Y N 3.463 123.827 120.300 0.108 0.000 2.524 49 Y HA 0.593 5.143 4.550 -0.000 0.000 0.344 49 Y C 0.156 176.164 175.900 0.180 0.000 1.012 49 Y CA -1.494 56.716 58.100 0.182 0.000 1.068 49 Y CB 1.266 39.683 38.460 -0.071 0.000 1.249 49 Y HN 0.548 nan 8.280 nan 0.000 0.468 50 K N 3.059 123.680 120.400 0.367 0.000 3.619 50 K HA -0.216 4.104 4.320 -0.001 0.000 0.275 50 K C 0.248 176.822 176.600 -0.043 0.000 0.993 50 K CA 0.778 57.097 56.287 0.052 0.000 0.787 50 K CB -1.361 31.172 32.500 0.056 0.000 1.431 50 K HN 0.932 nan 8.250 nan 0.000 0.451 51 V N -2.541 117.348 119.914 -0.041 0.000 0.456 51 V HA -0.458 3.662 4.120 -0.001 0.000 0.092 51 V C 0.925 177.091 176.094 0.120 0.000 2.503 51 V CA 2.692 65.032 62.300 0.068 0.000 3.694 51 V CB -1.275 30.609 31.823 0.101 0.000 0.970 51 V HN 0.997 nan 8.190 nan 0.000 1.019 52 S N -1.990 113.718 115.700 0.014 0.000 3.051 52 S HA 0.272 4.742 4.470 -0.001 0.000 0.250 52 S C -0.277 174.254 174.600 -0.115 0.000 0.906 52 S CA -0.164 58.030 58.200 -0.011 0.000 1.234 52 S CB 0.079 63.281 63.200 0.003 0.000 1.175 52 S HN 0.609 nan 8.310 nan 0.000 0.635 53 N N 2.311 120.839 118.700 -0.287 0.000 2.455 53 N HA 0.350 5.089 4.740 -0.001 0.000 0.280 53 N C -0.469 174.734 175.510 -0.511 0.000 1.055 53 N CA -0.311 52.425 53.050 -0.522 0.000 0.961 53 N CB 1.187 39.083 38.487 -0.985 0.000 1.121 53 N HN 0.335 nan 8.380 nan 0.000 0.476 54 R N 0.959 121.345 120.500 -0.191 0.000 2.441 54 R HA 0.223 4.563 4.340 -0.001 0.000 0.284 54 R C -0.243 176.238 176.300 0.303 0.000 1.070 54 R CA -0.399 55.730 56.100 0.048 0.000 1.047 54 R CB 0.579 30.933 30.300 0.090 0.000 1.016 54 R HN 0.368 nan 8.270 nan 0.000 0.477 55 F N 2.078 122.169 119.950 0.235 0.000 2.384 55 F HA 0.129 4.656 4.527 -0.000 0.000 0.338 55 F C 0.264 176.160 175.800 0.161 0.000 1.103 55 F CA -1.019 57.168 58.000 0.313 0.000 1.157 55 F CB 0.945 40.075 39.000 0.216 0.000 1.167 55 F HN 0.587 nan 8.300 nan 0.000 0.529 56 S N 3.174 118.676 115.700 -0.331 0.000 2.599 56 S HA 0.329 4.799 4.470 -0.001 0.000 0.303 56 S C 1.107 175.510 174.600 -0.328 0.000 1.267 56 S CA 0.112 58.107 58.200 -0.341 0.000 1.055 56 S CB 0.096 63.054 63.200 -0.404 0.000 0.790 56 S HN 1.953 nan 8.310 nan 0.000 0.500 57 G N 1.343 110.061 108.800 -0.138 0.000 2.253 57 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.251 57 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.251 57 G C 0.119 175.014 174.900 -0.007 0.000 0.998 57 G CA -0.046 45.007 45.100 -0.078 0.000 0.621 57 G HN 1.383 nan 8.290 nan 0.000 0.524 58 V N 3.505 123.426 119.914 0.012 0.000 2.439 58 V HA 0.368 4.488 4.120 -0.001 0.000 0.271 58 V C -0.996 175.201 176.094 0.171 0.000 1.040 58 V CA -1.020 61.325 62.300 0.076 0.000 1.002 58 V CB 0.900 32.764 31.823 0.068 0.000 1.000 58 V HN 0.202 nan 8.190 nan 0.000 0.477 59 P HA -0.003 nan 4.420 nan 0.000 0.270 59 P C 0.458 177.908 177.300 0.250 0.000 1.221 59 P CA -0.064 63.183 63.100 0.246 0.000 0.788 59 P CB 0.441 32.305 31.700 0.274 0.000 0.904 60 D N 1.220 121.686 120.400 0.110 0.000 2.349 60 D HA -0.084 4.556 4.640 -0.001 0.000 0.224 60 D C 1.053 177.349 176.300 -0.007 0.000 1.029 60 D CA 0.548 54.586 54.000 0.064 0.000 0.879 60 D CB -0.311 40.504 40.800 0.025 0.000 0.906 60 D HN 0.322 nan 8.370 nan 0.000 0.528 61 R N -0.270 120.170 120.500 -0.099 0.000 2.189 61 R HA 0.019 4.359 4.340 -0.001 0.000 0.223 61 R C 0.090 176.131 176.300 -0.433 0.000 1.092 61 R CA 0.427 56.337 56.100 -0.317 0.000 0.989 61 R CB -0.266 29.728 30.300 -0.509 0.000 0.876 61 R HN 0.172 nan 8.270 nan 0.000 0.457 62 F N 0.548 120.484 119.950 -0.025 0.000 2.411 62 F HA 0.246 4.773 4.527 -0.001 0.000 0.355 62 F C 0.494 176.254 175.800 -0.067 0.000 1.117 62 F CA -0.407 57.566 58.000 -0.046 0.000 1.139 62 F CB 1.545 40.550 39.000 0.009 0.000 1.120 62 F HN -0.234 nan 8.300 nan 0.000 0.493 63 S N 2.101 117.812 115.700 0.017 0.000 2.542 63 S HA 0.893 5.363 4.470 -0.001 0.000 0.293 63 S C -0.348 174.192 174.600 -0.100 0.000 1.089 63 S CA -0.475 57.705 58.200 -0.033 0.000 0.961 63 S CB 1.458 64.623 63.200 -0.059 0.000 1.062 63 S HN 0.878 nan 8.310 nan 0.000 0.483 64 G N 1.198 109.955 108.800 -0.073 0.000 2.569 64 G HA2 0.768 4.728 3.960 -0.001 0.000 0.300 64 G HA3 0.768 4.728 3.960 -0.001 0.000 0.300 64 G C -0.975 173.923 174.900 -0.004 0.000 1.269 64 G CA -0.444 44.607 45.100 -0.083 0.000 0.959 64 G HN 1.440 nan 8.290 nan 0.000 0.478 65 S N -1.413 114.325 115.700 0.064 0.000 2.595 65 S HA 0.874 5.343 4.470 -0.001 0.000 0.270 65 S C -0.494 174.195 174.600 0.149 0.000 1.145 65 S CA -0.182 58.061 58.200 0.071 0.000 0.825 65 S CB 1.552 64.754 63.200 0.004 0.000 1.107 65 S HN 2.072 nan 8.310 nan 0.000 0.461 66 G N -0.447 108.383 108.800 0.050 0.000 2.677 66 G HA2 0.744 4.704 3.960 -0.001 0.000 0.291 66 G HA3 0.744 4.704 3.960 -0.001 0.000 0.291 66 G C -1.412 173.322 174.900 -0.277 0.000 1.435 66 G CA -0.237 44.765 45.100 -0.164 0.000 0.826 66 G HN 1.517 nan 8.290 nan 0.000 0.491 67 S N -0.829 114.573 115.700 -0.497 0.000 2.584 67 S HA 0.604 5.073 4.470 -0.001 0.000 0.280 67 S C 0.822 175.205 174.600 -0.361 0.000 1.162 67 S CA 0.895 58.912 58.200 -0.304 0.000 0.951 67 S CB 0.720 63.812 63.200 -0.181 0.000 1.108 67 S HN 2.745 nan 8.310 nan 0.000 0.464 68 G N 3.872 112.535 108.800 -0.229 0.000 2.646 68 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.324 68 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.324 68 G C 0.846 175.627 174.900 -0.197 0.000 1.195 68 G CA 1.713 46.720 45.100 -0.154 0.000 0.976 68 G HN 2.038 nan 8.290 nan 0.000 0.546 69 T N -2.193 112.263 114.554 -0.163 0.000 3.132 69 T HA 0.454 4.804 4.350 -0.001 0.000 0.274 69 T C -0.207 174.450 174.700 -0.071 0.000 1.011 69 T CA 0.808 62.902 62.100 -0.010 0.000 0.899 69 T CB 0.502 69.423 68.868 0.089 0.000 1.089 69 T HN 0.435 nan 8.240 nan 0.000 0.543 70 D N 1.542 121.716 120.400 -0.375 0.000 2.381 70 D HA 0.475 5.115 4.640 -0.001 0.000 0.235 70 D C -1.060 174.974 176.300 -0.442 0.000 1.068 70 D CA -0.262 53.614 54.000 -0.207 0.000 0.832 70 D CB 1.236 41.974 40.800 -0.103 0.000 1.101 70 D HN 0.240 nan 8.370 nan 0.000 0.515 71 F N 0.353 120.383 119.950 0.133 0.000 2.538 71 F HA 0.505 5.033 4.527 0.002 0.000 0.325 71 F C 0.734 176.731 175.800 0.328 0.000 1.066 71 F CA -0.571 57.560 58.000 0.219 0.000 0.946 71 F CB 2.120 41.273 39.000 0.255 0.000 1.199 71 F HN -0.080 nan 8.300 nan 0.000 0.473 72 T N 2.877 117.670 114.554 0.398 0.000 2.933 72 T HA 0.565 4.915 4.350 -0.001 0.000 0.305 72 T C -1.681 172.872 174.700 -0.246 0.000 1.092 72 T CA -0.519 61.653 62.100 0.119 0.000 1.008 72 T CB 2.018 70.898 68.868 0.020 0.000 1.102 72 T HN 0.480 nan 8.240 nan 0.000 0.469 73 L N 2.272 123.062 121.223 -0.722 0.000 2.334 73 L HA 0.753 5.092 4.340 -0.001 0.000 0.276 73 L C -0.939 175.645 176.870 -0.477 0.000 1.014 73 L CA -0.270 54.014 54.840 -0.927 0.000 0.815 73 L CB 1.206 42.221 42.059 -1.740 0.000 1.268 73 L HN 0.507 nan 8.230 nan 0.000 0.428 74 K N 5.717 125.925 120.400 -0.320 0.000 2.443 74 K HA 0.528 4.848 4.320 -0.001 0.000 0.252 74 K C -1.236 175.239 176.600 -0.207 0.000 0.933 74 K CA -0.464 55.687 56.287 -0.226 0.000 0.792 74 K CB 1.947 34.346 32.500 -0.168 0.000 1.185 74 K HN 0.581 nan 8.250 nan 0.000 0.425 75 I N 2.012 122.442 120.570 -0.233 0.000 2.523 75 I HA 0.094 4.263 4.170 -0.001 0.000 0.281 75 I C 0.352 176.301 176.117 -0.280 0.000 1.126 75 I CA -0.380 60.737 61.300 -0.305 0.000 1.187 75 I CB 1.128 38.967 38.000 -0.267 0.000 1.478 75 I HN 0.408 nan 8.210 nan 0.000 0.522 76 S N 3.973 119.516 115.700 -0.262 0.000 2.568 76 S HA 0.255 4.725 4.470 -0.001 0.000 0.282 76 S C 0.511 174.983 174.600 -0.213 0.000 1.338 76 S CA -0.061 58.022 58.200 -0.196 0.000 1.045 76 S CB 0.138 63.242 63.200 -0.160 0.000 0.873 76 S HN 0.692 nan 8.310 nan 0.000 0.516 77 R N 0.887 121.297 120.500 -0.150 0.000 2.877 77 R HA -0.113 4.227 4.340 -0.001 0.000 0.275 77 R C -0.468 175.746 176.300 -0.145 0.000 0.924 77 R CA 0.257 56.280 56.100 -0.129 0.000 0.715 77 R CB -2.372 27.854 30.300 -0.124 0.000 1.761 77 R HN 0.356 nan 8.270 nan 0.000 0.498 78 V N 1.761 121.608 119.914 -0.112 0.000 2.924 78 V HA 0.134 4.254 4.120 -0.001 0.000 0.305 78 V C 1.105 177.173 176.094 -0.044 0.000 1.073 78 V CA 0.305 62.555 62.300 -0.084 0.000 1.098 78 V CB 1.181 32.970 31.823 -0.056 0.000 1.000 78 V HN 0.495 nan 8.190 nan 0.000 0.484 79 E N 1.103 121.300 120.200 -0.004 0.000 2.433 79 E HA 0.576 4.925 4.350 -0.001 0.000 0.273 79 E C 0.702 177.328 176.600 0.042 0.000 0.950 79 E CA -0.401 56.010 56.400 0.017 0.000 0.796 79 E CB 1.964 31.682 29.700 0.029 0.000 1.330 79 E HN 0.545 nan 8.360 nan 0.000 0.455 80 A N 0.794 123.633 122.820 0.031 0.000 1.908 80 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 80 A C 1.688 179.303 177.584 0.053 0.000 1.181 80 A CA 1.485 53.541 52.037 0.032 0.000 0.627 80 A CB -0.355 18.655 19.000 0.016 0.000 0.818 80 A HN 0.539 nan 8.150 nan 0.000 0.445 81 E N 0.295 120.536 120.200 0.067 0.000 2.268 81 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 81 E C 0.781 177.459 176.600 0.129 0.000 0.995 81 E CA 0.907 57.358 56.400 0.084 0.000 0.836 81 E CB -0.335 29.418 29.700 0.088 0.000 0.763 81 E HN 0.546 nan 8.360 nan 0.000 0.491 82 D N 0.755 121.258 120.400 0.173 0.000 2.371 82 D HA -0.042 4.598 4.640 -0.001 0.000 0.221 82 D C 0.994 177.476 176.300 0.304 0.000 0.986 82 D CA 0.165 54.339 54.000 0.289 0.000 0.899 82 D CB -0.269 40.704 40.800 0.288 0.000 0.902 82 D HN 0.273 nan 8.370 nan 0.000 0.530 83 L N -1.418 119.914 121.223 0.182 0.000 2.456 83 L HA 0.533 4.873 4.340 -0.001 0.000 0.272 83 L C 0.545 177.491 176.870 0.127 0.000 1.189 83 L CA -0.084 54.856 54.840 0.166 0.000 0.846 83 L CB 0.630 42.741 42.059 0.087 0.000 1.111 83 L HN 0.069 nan 8.230 nan 0.000 0.475 84 G N 1.801 110.684 108.800 0.138 0.000 2.352 84 G HA2 0.231 4.190 3.960 -0.001 0.000 0.302 84 G HA3 0.231 4.190 3.960 -0.001 0.000 0.302 84 G C -1.474 173.432 174.900 0.011 0.000 1.370 84 G CA -0.591 44.513 45.100 0.007 0.000 0.918 84 G HN 0.588 nan 8.290 nan 0.000 0.610 85 V N 1.085 120.950 119.914 -0.082 0.000 2.408 85 V HA 0.392 4.511 4.120 -0.001 0.000 0.267 85 V C -0.554 175.382 176.094 -0.263 0.000 1.047 85 V CA -0.331 61.886 62.300 -0.138 0.000 0.937 85 V CB 0.259 31.955 31.823 -0.213 0.000 0.999 85 V HN 0.503 nan 8.190 nan 0.000 0.472 86 Y N 4.962 125.182 120.300 -0.133 0.000 2.350 86 Y HA 0.513 5.063 4.550 -0.000 0.000 0.340 86 Y C 0.067 175.940 175.900 -0.045 0.000 1.006 86 Y CA -0.347 57.771 58.100 0.031 0.000 1.166 86 Y CB 0.772 39.332 38.460 0.166 0.000 1.168 86 Y HN 0.490 nan 8.280 nan 0.000 0.502 87 F N 2.268 122.462 119.950 0.407 0.000 2.440 87 F HA 0.605 5.131 4.527 -0.001 0.000 0.328 87 F C -0.119 175.804 175.800 0.206 0.000 1.070 87 F CA -0.823 57.372 58.000 0.325 0.000 1.011 87 F CB 1.379 40.589 39.000 0.350 0.000 1.226 87 F HN 0.510 nan 8.300 nan 0.000 0.491 88 c N 0.916 119.617 118.600 0.168 0.000 2.432 88 c HA 0.838 5.408 4.570 -0.001 0.000 0.334 88 c C -0.684 173.223 174.090 -0.305 0.000 1.155 88 c CA -0.833 55.191 56.329 -0.507 0.000 1.335 88 c CB 0.068 41.821 42.510 -1.262 0.000 1.964 88 c HN 0.843 nan 8.230 nan 0.000 0.444 89 S N 2.923 118.400 115.700 -0.372 0.000 2.548 89 S HA 0.853 5.323 4.470 -0.001 0.000 0.286 89 S C -1.042 173.286 174.600 -0.453 0.000 1.098 89 S CA -0.486 57.435 58.200 -0.464 0.000 0.930 89 S CB 1.793 64.481 63.200 -0.852 0.000 1.070 89 S HN 1.241 nan 8.310 nan 0.000 0.480 90 Q N 0.083 119.643 119.800 -0.400 0.000 2.309 90 Q HA 0.720 5.059 4.340 -0.001 0.000 0.264 90 Q C -0.154 175.720 176.000 -0.209 0.000 1.008 90 Q CA -0.526 55.075 55.803 -0.336 0.000 0.853 90 Q CB 1.374 29.949 28.738 -0.272 0.000 1.314 90 Q HN 0.782 nan 8.270 nan 0.000 0.448 91 T N -2.403 112.074 114.554 -0.129 0.000 3.393 91 T HA 0.214 4.563 4.350 -0.001 0.000 0.298 91 T C 0.339 174.930 174.700 -0.182 0.000 1.004 91 T CA -0.178 61.867 62.100 -0.092 0.000 0.956 91 T CB 0.016 68.883 68.868 -0.002 0.000 1.182 91 T HN 0.551 nan 8.240 nan 0.000 0.497 92 T N 1.678 116.099 114.554 -0.222 0.000 3.088 92 T HA 0.140 4.490 4.350 -0.001 0.000 0.259 92 T C 0.397 174.657 174.700 -0.733 0.000 1.122 92 T CA 0.724 62.581 62.100 -0.405 0.000 1.095 92 T CB 0.013 68.635 68.868 -0.409 0.000 0.930 92 T HN 0.584 nan 8.240 nan 0.000 0.508 93 H N -1.103 117.939 119.070 -0.047 0.000 4.267 93 H HA 0.374 4.930 4.556 -0.001 0.000 0.428 93 H C -0.323 174.979 175.328 -0.043 0.000 1.393 93 H CA -0.666 55.359 56.048 -0.038 0.000 0.918 93 H CB -0.020 29.730 29.762 -0.020 0.000 1.062 93 H HN -0.223 nan 8.280 nan 0.000 0.785 94 V N 4.937 124.933 119.914 0.137 0.000 2.425 94 V HA 0.051 4.170 4.120 -0.001 0.000 0.276 94 V C -1.825 174.300 176.094 0.050 0.000 1.017 94 V CA -0.790 61.546 62.300 0.059 0.000 1.062 94 V CB -0.053 31.798 31.823 0.047 0.000 0.997 94 V HN 0.408 nan 8.190 nan 0.000 0.476 98 F N 0.265 120.190 119.950 -0.042 0.000 2.594 98 F HA 0.853 5.380 4.527 -0.000 0.000 0.335 98 F C 1.104 176.913 175.800 0.016 0.000 1.058 98 F CA -0.582 57.394 58.000 -0.040 0.000 0.981 98 F CB 1.699 40.613 39.000 -0.143 0.000 1.289 98 F HN 1.075 nan 8.300 nan 0.000 0.490 99 G N -0.386 108.581 108.800 0.280 0.000 2.389 99 G HA2 0.445 4.405 3.960 -0.001 0.000 0.328 99 G HA3 0.445 4.405 3.960 -0.001 0.000 0.328 99 G C 0.790 175.937 174.900 0.412 0.000 1.133 99 G CA -0.247 45.002 45.100 0.249 0.000 0.891 99 G HN 0.904 nan 8.290 nan 0.000 0.485 100 G N 0.511 109.475 108.800 0.273 0.000 2.649 100 G HA2 0.301 4.260 3.960 -0.001 0.000 0.220 100 G HA3 0.301 4.260 3.960 -0.001 0.000 0.220 100 G C 1.079 176.166 174.900 0.312 0.000 1.189 100 G CA 1.380 46.642 45.100 0.269 0.000 0.777 100 G HN 2.162 nan 8.290 nan 0.000 0.602 101 G N -3.804 105.065 108.800 0.116 0.000 2.392 101 G HA2 0.432 4.392 3.960 -0.001 0.000 0.677 101 G HA3 0.432 4.392 3.960 -0.001 0.000 0.677 101 G C -0.835 174.012 174.900 -0.088 0.000 1.334 101 G CA -0.098 44.849 45.100 -0.254 0.000 0.961 101 G HN 0.883 nan 8.290 nan 0.000 0.616 102 T N 0.513 115.004 114.554 -0.104 0.000 3.071 102 T HA 0.459 4.809 4.350 -0.001 0.000 0.311 102 T C -0.301 174.438 174.700 0.064 0.000 1.042 102 T CA -0.686 61.433 62.100 0.032 0.000 1.028 102 T CB 1.723 70.654 68.868 0.105 0.000 1.068 102 T HN 0.714 nan 8.240 nan 0.000 0.451 103 K N 4.148 124.586 120.400 0.062 0.000 2.219 103 K HA 0.323 4.643 4.320 -0.001 0.000 0.280 103 K C -0.183 176.495 176.600 0.130 0.000 1.104 103 K CA -0.644 55.698 56.287 0.091 0.000 0.925 103 K CB 0.157 32.698 32.500 0.068 0.000 1.261 103 K HN 0.466 nan 8.250 nan 0.000 0.445 104 L N 3.730 125.082 121.223 0.215 0.000 2.462 104 L HA 0.075 4.415 4.340 -0.001 0.000 0.272 104 L C -0.281 176.681 176.870 0.153 0.000 1.166 104 L CA 0.877 55.823 54.840 0.176 0.000 0.880 104 L CB 0.552 42.769 42.059 0.264 0.000 1.142 104 L HN 0.607 nan 8.230 nan 0.000 0.473 105 E N 6.065 126.336 120.200 0.119 0.000 2.185 105 E HA 0.216 4.566 4.350 -0.001 0.000 0.261 105 E C -0.890 175.789 176.600 0.132 0.000 0.879 105 E CA -0.881 55.600 56.400 0.136 0.000 0.756 105 E CB 1.114 30.905 29.700 0.152 0.000 1.152 105 E HN 0.493 nan 8.360 nan 0.000 0.416 106 I N 3.724 124.370 120.570 0.126 0.000 2.710 106 I HA -0.008 4.161 4.170 -0.001 0.000 0.286 106 I C 0.590 176.789 176.117 0.136 0.000 1.181 106 I CA 0.610 61.966 61.300 0.093 0.000 1.430 106 I CB 0.305 38.340 38.000 0.058 0.000 1.367 106 I HN 0.439 nan 8.210 nan 0.000 0.577 107 K N 7.876 128.314 120.400 0.063 0.000 2.464 107 K HA 0.405 4.724 4.320 -0.001 0.000 0.252 107 K C -0.163 176.330 176.600 -0.179 0.000 1.000 107 K CA -0.691 55.624 56.287 0.048 0.000 0.951 107 K CB 0.983 33.542 32.500 0.099 0.000 1.183 107 K HN 0.727 nan 8.250 nan 0.000 0.445 108 R N 2.035 122.198 120.500 -0.561 0.000 2.843 108 R HA 0.679 5.019 4.340 -0.001 0.000 0.232 108 R C -0.513 175.475 176.300 -0.521 0.000 1.305 108 R CA -0.895 54.913 56.100 -0.487 0.000 1.096 108 R CB 0.495 30.555 30.300 -0.401 0.000 1.455 108 R HN 0.357 nan 8.270 nan 0.000 0.520 109 A N 1.181 123.837 122.820 -0.273 0.000 2.483 109 A HA 0.110 4.429 4.320 -0.001 0.000 0.238 109 A C -0.573 176.956 177.584 -0.091 0.000 1.070 109 A CA -0.206 51.752 52.037 -0.131 0.000 0.770 109 A CB -0.225 18.737 19.000 -0.063 0.000 1.008 109 A HN 0.723 nan 8.150 nan 0.000 0.497 110 D N 0.109 120.548 120.400 0.064 0.000 2.390 110 D HA 0.455 5.095 4.640 -0.001 0.000 0.236 110 D C 0.201 176.621 176.300 0.200 0.000 1.189 110 D CA 1.539 55.676 54.000 0.228 0.000 0.887 110 D CB 0.773 41.681 40.800 0.181 0.000 1.198 110 D HN 0.820 nan 8.370 nan 0.000 0.444 111 A N 0.169 123.174 122.820 0.309 0.000 2.520 111 A HA 0.686 5.006 4.320 -0.001 0.000 0.298 111 A C -0.749 177.015 177.584 0.300 0.000 1.051 111 A CA -0.596 51.586 52.037 0.241 0.000 0.690 111 A CB 1.501 20.628 19.000 0.213 0.000 1.281 111 A HN 0.547 nan 8.150 nan 0.000 0.402 112 A N 2.707 125.656 122.820 0.214 0.000 2.322 112 A HA 0.828 5.148 4.320 -0.001 0.000 0.269 112 A C -2.461 175.211 177.584 0.147 0.000 1.094 112 A CA -1.467 50.691 52.037 0.202 0.000 0.807 112 A CB -0.008 19.067 19.000 0.125 0.000 1.047 112 A HN 0.585 nan 8.150 nan 0.000 0.487 113 P HA 0.308 nan 4.420 nan 0.000 0.288 113 P C -0.764 176.516 177.300 -0.033 0.000 1.267 113 P CA -0.109 62.997 63.100 0.010 0.000 0.815 113 P CB 1.271 32.826 31.700 -0.242 0.000 0.989 114 T N 2.183 116.716 114.554 -0.035 0.000 2.744 114 T HA 0.312 4.661 4.350 -0.001 0.000 0.291 114 T C 0.201 174.842 174.700 -0.099 0.000 0.957 114 T CA -0.315 61.759 62.100 -0.043 0.000 1.002 114 T CB 0.552 69.415 68.868 -0.009 0.000 0.919 114 T HN 0.110 nan 8.240 nan 0.000 0.468 115 V N 3.455 123.314 119.914 -0.092 0.000 2.435 115 V HA 0.594 4.714 4.120 -0.001 0.000 0.290 115 V C 0.101 176.143 176.094 -0.087 0.000 1.030 115 V CA -0.569 61.664 62.300 -0.112 0.000 0.881 115 V CB 1.713 33.457 31.823 -0.132 0.000 0.983 115 V HN 0.949 nan 8.190 nan 0.000 0.445 116 S N 4.406 120.055 115.700 -0.085 0.000 2.548 116 S HA 0.733 5.203 4.470 -0.001 0.000 0.286 116 S C -0.720 173.688 174.600 -0.321 0.000 1.098 116 S CA -0.458 57.621 58.200 -0.202 0.000 0.930 116 S CB 2.127 65.207 63.200 -0.200 0.000 1.070 116 S HN 0.655 nan 8.310 nan 0.000 0.480 117 I N 1.947 122.242 120.570 -0.458 0.000 2.646 117 I HA 0.652 4.822 4.170 -0.001 0.000 0.299 117 I C -1.930 173.820 176.117 -0.612 0.000 1.036 117 I CA -1.077 60.038 61.300 -0.310 0.000 1.074 117 I CB 1.254 39.271 38.000 0.028 0.000 1.258 117 I HN 0.565 nan 8.210 nan 0.000 0.430 118 F N 6.866 126.841 119.950 0.042 0.000 2.536 118 F HA 0.511 5.037 4.527 -0.001 0.000 0.322 118 F C -2.237 173.415 175.800 -0.247 0.000 1.144 118 F CA -2.032 55.904 58.000 -0.106 0.000 0.924 118 F CB 1.408 40.367 39.000 -0.069 0.000 1.181 118 F HN 0.203 nan 8.300 nan 0.000 0.438 119 P HA 0.287 nan 4.420 nan 0.000 0.276 119 P C -2.688 174.441 177.300 -0.285 0.000 1.244 119 P CA -1.494 61.249 63.100 -0.595 0.000 0.801 119 P CB 0.592 31.704 31.700 -0.980 0.000 1.006 120 P HA 0.082 nan 4.420 nan 0.000 0.270 120 P C -0.103 177.081 177.300 -0.194 0.000 1.227 120 P CA 0.261 63.172 63.100 -0.315 0.000 0.788 120 P CB 0.264 31.634 31.700 -0.550 0.000 0.926 121 S N -0.246 115.365 115.700 -0.150 0.000 2.449 121 S HA 0.219 4.689 4.470 -0.001 0.000 0.310 121 S C 1.397 175.953 174.600 -0.074 0.000 1.096 121 S CA -0.086 58.056 58.200 -0.097 0.000 1.095 121 S CB 0.125 63.269 63.200 -0.093 0.000 1.007 121 S HN 0.502 nan 8.310 nan 0.000 0.474 122 S N 3.676 119.351 115.700 -0.041 0.000 2.421 122 S HA -0.246 4.224 4.470 -0.001 0.000 0.239 122 S C 1.073 175.655 174.600 -0.029 0.000 1.054 122 S CA 1.787 59.975 58.200 -0.020 0.000 1.035 122 S CB -0.757 62.440 63.200 -0.005 0.000 0.840 122 S HN 0.878 nan 8.310 nan 0.000 0.475 123 E N 0.553 120.728 120.200 -0.041 0.000 2.510 123 E HA -0.089 4.260 4.350 -0.001 0.000 0.202 123 E C 1.957 178.528 176.600 -0.049 0.000 1.072 123 E CA 0.719 57.094 56.400 -0.042 0.000 0.883 123 E CB -0.127 29.544 29.700 -0.048 0.000 0.818 123 E HN 0.769 nan 8.360 nan 0.000 0.548 124 Q N -0.131 119.634 119.800 -0.057 0.000 2.245 124 Q HA 0.089 4.429 4.340 -0.001 0.000 0.250 124 Q C 1.864 177.833 176.000 -0.051 0.000 0.830 124 Q CA -0.157 55.607 55.803 -0.065 0.000 0.950 124 Q CB 0.534 29.214 28.738 -0.096 0.000 1.124 124 Q HN 0.275 nan 8.270 nan 0.000 0.502 125 L N 0.831 122.032 121.223 -0.036 0.000 2.079 125 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 125 L C 2.353 179.221 176.870 -0.003 0.000 1.081 125 L CA 1.925 56.759 54.840 -0.009 0.000 0.752 125 L CB -0.745 41.324 42.059 0.017 0.000 0.896 125 L HN 0.318 nan 8.230 nan 0.000 0.433 126 T N -4.543 110.006 114.554 -0.008 0.000 3.077 126 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 126 T C 1.813 176.507 174.700 -0.010 0.000 1.146 126 T CA 1.068 63.164 62.100 -0.006 0.000 1.091 126 T CB -0.168 68.695 68.868 -0.008 0.000 0.892 126 T HN 0.235 nan 8.240 nan 0.000 0.533 127 S N 0.324 116.014 115.700 -0.017 0.000 2.528 127 S HA 0.358 4.828 4.470 -0.001 0.000 0.219 127 S C 1.792 176.384 174.600 -0.013 0.000 0.985 127 S CA 0.661 58.849 58.200 -0.020 0.000 0.914 127 S CB -0.873 62.308 63.200 -0.032 0.000 0.776 127 S HN 1.062 nan 8.310 nan 0.000 0.526 128 G N -0.398 108.399 108.800 -0.006 0.000 2.141 128 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.242 128 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.242 128 G C 0.281 175.184 174.900 0.005 0.000 0.982 128 G CA -0.096 45.007 45.100 0.005 0.000 0.662 128 G HN 1.187 nan 8.290 nan 0.000 0.527 129 G N -1.360 107.434 108.800 -0.011 0.000 2.742 129 G HA2 0.869 4.829 3.960 -0.001 0.000 0.296 129 G HA3 0.869 4.829 3.960 -0.001 0.000 0.296 129 G C -0.711 174.148 174.900 -0.069 0.000 1.436 129 G CA 0.338 45.424 45.100 -0.024 0.000 0.928 129 G HN 1.673 nan 8.290 nan 0.000 0.520 130 A N 0.739 123.494 122.820 -0.108 0.000 2.343 130 A HA 0.861 5.181 4.320 -0.001 0.000 0.316 130 A C -0.023 177.384 177.584 -0.295 0.000 1.104 130 A CA -0.521 51.350 52.037 -0.275 0.000 0.768 130 A CB 1.653 20.337 19.000 -0.528 0.000 1.213 130 A HN 0.856 nan 8.150 nan 0.000 0.456 131 S N 0.555 116.082 115.700 -0.288 0.000 2.475 131 S HA 0.621 5.090 4.470 -0.001 0.000 0.298 131 S C -0.453 173.998 174.600 -0.248 0.000 1.119 131 S CA -0.447 57.610 58.200 -0.238 0.000 1.085 131 S CB 1.426 64.527 63.200 -0.166 0.000 1.028 131 S HN 0.636 nan 8.310 nan 0.000 0.489 132 V N 3.585 123.366 119.914 -0.222 0.000 2.448 132 V HA 0.519 4.638 4.120 -0.001 0.000 0.295 132 V C -0.378 175.736 176.094 0.033 0.000 1.025 132 V CA -0.687 61.566 62.300 -0.078 0.000 0.859 132 V CB 1.601 33.412 31.823 -0.020 0.000 0.988 132 V HN 0.628 nan 8.190 nan 0.000 0.431 133 V N 3.627 123.694 119.914 0.256 0.000 2.513 133 V HA 0.452 4.572 4.120 -0.001 0.000 0.299 133 V C -0.278 176.155 176.094 0.565 0.000 1.035 133 V CA -0.445 62.088 62.300 0.389 0.000 0.889 133 V CB 1.908 33.902 31.823 0.284 0.000 0.988 133 V HN 1.023 nan 8.190 nan 0.000 0.440 134 c N 6.338 125.270 118.600 0.553 0.000 2.340 134 c HA 0.676 5.246 4.570 -0.001 0.000 0.323 134 c C -0.847 173.430 174.090 0.312 0.000 1.260 134 c CA -0.725 55.787 56.329 0.305 0.000 1.464 134 c CB -0.055 42.470 42.510 0.025 0.000 2.156 134 c HN 0.749 nan 8.230 nan 0.000 0.476 135 F N 7.449 127.459 119.950 0.100 0.000 2.427 135 F HA 0.723 5.250 4.527 -0.001 0.000 0.348 135 F C -1.020 174.804 175.800 0.040 0.000 1.125 135 F CA -1.195 56.869 58.000 0.107 0.000 0.989 135 F CB 0.950 40.102 39.000 0.253 0.000 1.165 135 F HN 0.424 nan 8.300 nan 0.000 0.442 136 L N 5.875 126.810 121.223 -0.479 0.000 2.257 136 L HA 0.392 4.731 4.340 -0.001 0.000 0.290 136 L C -0.354 176.153 176.870 -0.605 0.000 1.044 136 L CA -0.327 54.220 54.840 -0.488 0.000 0.810 136 L CB 0.720 42.462 42.059 -0.529 0.000 1.193 136 L HN 0.580 nan 8.230 nan 0.000 0.425 137 N N 2.381 120.776 118.700 -0.508 0.000 2.321 137 N HA 0.376 5.115 4.740 -0.001 0.000 0.299 137 N C -0.219 175.289 175.510 -0.002 0.000 1.048 137 N CA -0.612 52.223 53.050 -0.358 0.000 0.836 137 N CB 0.834 39.099 38.487 -0.371 0.000 1.269 137 N HN 0.572 nan 8.380 nan 0.000 0.486 138 N N 0.243 118.958 118.700 0.025 0.000 2.818 138 N HA -0.219 4.521 4.740 -0.001 0.000 0.250 138 N C -1.093 174.472 175.510 0.092 0.000 1.108 138 N CA 0.745 53.819 53.050 0.039 0.000 0.745 138 N CB -1.768 36.753 38.487 0.056 0.000 1.104 138 N HN 0.465 nan 8.380 nan 0.000 0.557 139 F N -0.742 119.216 119.950 0.013 0.000 2.378 139 F HA 0.774 5.300 4.527 -0.001 0.000 0.325 139 F C -0.001 175.894 175.800 0.158 0.000 1.097 139 F CA -1.126 56.871 58.000 -0.005 0.000 1.079 139 F CB 0.660 39.490 39.000 -0.283 0.000 1.240 139 F HN -0.001 nan 8.300 nan 0.000 0.519 140 Y N 1.616 122.064 120.300 0.246 0.000 2.521 140 Y HA 0.515 5.065 4.550 -0.001 0.000 0.332 140 Y C -3.039 173.152 175.900 0.486 0.000 1.121 140 Y CA -2.818 55.433 58.100 0.252 0.000 1.037 140 Y CB 2.255 40.816 38.460 0.168 0.000 1.330 140 Y HN 0.436 nan 8.280 nan 0.000 0.452 141 P HA 0.181 nan 4.420 nan 0.000 0.274 141 P C 0.233 177.251 177.300 -0.470 0.000 1.260 141 P CA -0.100 62.523 63.100 -0.795 0.000 0.793 141 P CB 0.867 32.373 31.700 -0.324 0.000 1.048 142 K N 0.099 119.953 120.400 -0.911 0.000 2.074 142 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 142 K C -0.074 176.323 176.600 -0.338 0.000 1.048 142 K CA 1.617 57.296 56.287 -1.013 0.000 0.926 142 K CB -0.539 31.167 32.500 -1.324 0.000 0.713 142 K HN 0.519 nan 8.250 nan 0.000 0.444 143 D N -0.199 120.075 120.400 -0.211 0.000 2.362 143 D HA 0.274 4.914 4.640 -0.001 0.000 0.238 143 D C 0.079 176.507 176.300 0.213 0.000 1.212 143 D CA 0.763 54.729 54.000 -0.058 0.000 0.902 143 D CB 0.834 41.593 40.800 -0.068 0.000 1.180 143 D HN 0.289 nan 8.370 nan 0.000 0.445 144 I N -0.766 119.918 120.570 0.190 0.000 2.119 144 I HA 0.002 4.171 4.170 -0.001 0.000 0.317 144 I C -1.949 174.271 176.117 0.172 0.000 2.534 144 I CA -0.440 60.980 61.300 0.200 0.000 0.960 144 I CB 0.538 38.568 38.000 0.050 0.000 1.954 144 I HN 0.397 nan 8.210 nan 0.000 0.651 145 N N 5.076 123.824 118.700 0.079 0.000 2.361 145 N HA 0.773 5.513 4.740 -0.001 0.000 0.302 145 N C -1.411 174.086 175.510 -0.023 0.000 1.074 145 N CA -0.746 52.338 53.050 0.056 0.000 0.850 145 N CB 2.551 41.060 38.487 0.037 0.000 1.228 145 N HN 0.228 nan 8.380 nan 0.000 0.491 146 V N 1.300 121.195 119.914 -0.031 0.000 2.864 146 V HA 0.529 4.649 4.120 -0.001 0.000 0.314 146 V C -0.332 175.688 176.094 -0.123 0.000 1.073 146 V CA -0.690 61.532 62.300 -0.130 0.000 0.956 146 V CB 2.020 33.747 31.823 -0.161 0.000 1.023 146 V HN 0.627 nan 8.190 nan 0.000 0.435 147 K N 1.610 121.854 120.400 -0.260 0.000 2.501 147 K HA 0.467 4.787 4.320 -0.001 0.000 0.252 147 K C -2.268 174.127 176.600 -0.342 0.000 0.934 147 K CA -0.546 55.632 56.287 -0.182 0.000 0.797 147 K CB 1.801 34.247 32.500 -0.089 0.000 1.270 147 K HN 0.634 nan 8.250 nan 0.000 0.431 148 W N 3.705 125.004 121.300 -0.001 0.000 2.429 148 W HA 0.436 5.095 4.660 -0.001 0.000 0.314 148 W C -0.324 176.177 176.519 -0.030 0.000 1.062 148 W CA -0.585 56.760 57.345 0.000 0.000 1.211 148 W CB 1.456 30.928 29.460 0.019 0.000 1.305 148 W HN 0.176 nan 8.180 nan 0.000 0.476 149 K N 4.684 125.175 120.400 0.151 0.000 2.450 149 K HA 0.473 4.793 4.320 -0.001 0.000 0.257 149 K C -0.807 175.778 176.600 -0.025 0.000 0.953 149 K CA -0.726 55.584 56.287 0.039 0.000 0.844 149 K CB 1.602 34.093 32.500 -0.014 0.000 1.103 149 K HN 0.394 nan 8.250 nan 0.000 0.429 150 I N 3.404 123.905 120.570 -0.116 0.000 2.307 150 I HA 0.069 4.239 4.170 -0.001 0.000 0.287 150 I C -0.351 175.611 176.117 -0.258 0.000 1.054 150 I CA -0.161 60.936 61.300 -0.338 0.000 1.218 150 I CB 0.823 38.529 38.000 -0.490 0.000 1.398 150 I HN 0.672 nan 8.210 nan 0.000 0.475 151 D N 5.017 125.280 120.400 -0.229 0.000 2.981 151 D HA -0.181 4.459 4.640 -0.001 0.000 0.223 151 D C 0.905 177.168 176.300 -0.063 0.000 1.151 151 D CA 1.681 55.619 54.000 -0.103 0.000 0.827 151 D CB -0.868 39.942 40.800 0.016 0.000 1.101 151 D HN 1.048 nan 8.370 nan 0.000 0.426 152 G N -1.454 107.303 108.800 -0.072 0.000 4.024 152 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.206 152 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.206 152 G C 0.234 175.113 174.900 -0.035 0.000 1.608 152 G CA 0.132 45.205 45.100 -0.044 0.000 1.221 152 G HN 0.729 nan 8.290 nan 0.000 0.623 153 S N 2.876 118.559 115.700 -0.029 0.000 2.589 153 S HA 0.357 4.827 4.470 -0.001 0.000 0.306 153 S C 0.553 175.142 174.600 -0.019 0.000 1.221 153 S CA 0.646 58.835 58.200 -0.019 0.000 1.159 153 S CB 0.848 64.041 63.200 -0.011 0.000 0.990 153 S HN 0.688 nan 8.310 nan 0.000 0.514 154 E N 2.130 122.329 120.200 -0.002 0.000 2.508 154 E HA -0.071 4.278 4.350 -0.001 0.000 0.266 154 E C 0.180 176.798 176.600 0.030 0.000 1.010 154 E CA 0.047 56.461 56.400 0.023 0.000 0.955 154 E CB 0.418 30.134 29.700 0.027 0.000 0.946 154 E HN 0.428 nan 8.360 nan 0.000 0.454 155 R N 2.368 122.910 120.500 0.071 0.000 2.534 155 R HA 0.159 4.499 4.340 -0.001 0.000 0.301 155 R C 0.076 176.434 176.300 0.096 0.000 0.961 155 R CA -0.133 56.001 56.100 0.057 0.000 0.871 155 R CB 1.281 31.600 30.300 0.031 0.000 1.170 155 R HN 0.642 nan 8.270 nan 0.000 0.446 156 Q N 1.682 121.517 119.800 0.060 0.000 2.431 156 Q HA 0.169 4.509 4.340 -0.001 0.000 0.244 156 Q C -0.233 175.794 176.000 0.045 0.000 0.880 156 Q CA -0.014 55.831 55.803 0.070 0.000 0.954 156 Q CB 0.408 29.180 28.738 0.056 0.000 1.105 156 Q HN 0.660 nan 8.270 nan 0.000 0.558 157 N N 0.232 118.943 118.700 0.018 0.000 2.525 157 N HA 0.177 4.917 4.740 -0.001 0.000 0.271 157 N C 0.867 176.360 175.510 -0.029 0.000 1.194 157 N CA 0.934 53.985 53.050 0.002 0.000 0.964 157 N CB 1.026 39.514 38.487 0.002 0.000 1.126 157 N HN 0.259 nan 8.380 nan 0.000 0.452 158 G N -0.910 107.868 108.800 -0.036 0.000 2.176 158 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.253 158 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.253 158 G C -0.426 174.405 174.900 -0.115 0.000 0.979 158 G CA 0.275 45.330 45.100 -0.075 0.000 0.641 158 G HN 0.579 nan 8.290 nan 0.000 0.530 159 V N 2.128 122.003 119.914 -0.065 0.000 2.439 159 V HA 0.761 4.881 4.120 -0.001 0.000 0.282 159 V C 0.278 176.381 176.094 0.015 0.000 1.039 159 V CA -0.758 61.517 62.300 -0.042 0.000 0.913 159 V CB 1.893 33.763 31.823 0.078 0.000 0.983 159 V HN 0.414 nan 8.190 nan 0.000 0.460 160 L N 5.669 126.903 121.223 0.017 0.000 2.491 160 L HA 0.586 4.926 4.340 -0.001 0.000 0.267 160 L C -1.099 175.794 176.870 0.038 0.000 0.971 160 L CA -0.080 54.780 54.840 0.033 0.000 0.857 160 L CB 1.627 43.691 42.059 0.008 0.000 1.226 160 L HN 0.764 nan 8.230 nan 0.000 0.408 161 N N 2.632 121.356 118.700 0.040 0.000 2.362 161 N HA 0.604 5.344 4.740 -0.001 0.000 0.298 161 N C -1.104 174.377 175.510 -0.048 0.000 1.048 161 N CA -0.335 52.673 53.050 -0.070 0.000 0.858 161 N CB 2.274 40.662 38.487 -0.164 0.000 1.218 161 N HN 0.526 nan 8.380 nan 0.000 0.488 162 S N 1.006 116.626 115.700 -0.133 0.000 2.549 162 S HA 0.498 4.967 4.470 -0.001 0.000 0.280 162 S C -1.635 172.953 174.600 -0.020 0.000 1.109 162 S CA -0.670 57.571 58.200 0.067 0.000 0.905 162 S CB 0.994 64.252 63.200 0.097 0.000 1.081 162 S HN 0.481 nan 8.310 nan 0.000 0.477 163 W N 2.069 123.470 121.300 0.168 0.000 2.655 163 W HA 0.388 5.049 4.660 0.000 0.000 0.358 163 W C 0.914 177.546 176.519 0.189 0.000 1.100 163 W CA -0.633 56.840 57.345 0.214 0.000 1.195 163 W CB 1.685 31.276 29.460 0.218 0.000 1.403 163 W HN 0.872 nan 8.180 nan 0.000 0.589 164 T N -1.804 113.003 114.554 0.422 0.000 2.914 164 T HA 0.229 4.579 4.350 -0.001 0.000 0.313 164 T C -0.127 174.709 174.700 0.227 0.000 1.137 164 T CA -0.244 62.010 62.100 0.256 0.000 0.946 164 T CB 1.308 70.293 68.868 0.195 0.000 1.558 164 T HN 0.232 nan 8.240 nan 0.000 0.565 165 D N -0.755 119.691 120.400 0.076 0.000 2.588 165 D HA 0.235 4.874 4.640 -0.001 0.000 0.268 165 D C -0.566 175.556 176.300 -0.297 0.000 1.176 165 D CA -0.569 53.417 54.000 -0.024 0.000 1.080 165 D CB 1.764 42.562 40.800 -0.002 0.000 1.186 165 D HN 0.627 nan 8.370 nan 0.000 0.619 166 Q N 1.191 120.744 119.800 -0.412 0.000 2.296 166 Q HA 0.057 4.397 4.340 -0.001 0.000 0.263 166 Q C -0.400 175.446 176.000 -0.256 0.000 1.026 166 Q CA -0.389 55.064 55.803 -0.585 0.000 0.912 166 Q CB 0.658 29.139 28.738 -0.427 0.000 1.198 166 Q HN 0.269 nan 8.270 nan 0.000 0.407 167 D N 1.962 122.231 120.400 -0.218 0.000 2.472 167 D HA -0.043 4.597 4.640 -0.001 0.000 0.237 167 D C -0.334 175.928 176.300 -0.064 0.000 1.141 167 D CA 0.400 54.343 54.000 -0.094 0.000 0.875 167 D CB 1.099 41.864 40.800 -0.059 0.000 1.192 167 D HN 0.565 nan 8.370 nan 0.000 0.450 168 S N 2.905 118.588 115.700 -0.029 0.000 2.634 168 S HA 0.016 4.486 4.470 -0.001 0.000 0.221 168 S C 1.264 175.865 174.600 0.003 0.000 0.952 168 S CA -0.139 58.057 58.200 -0.007 0.000 0.930 168 S CB 0.343 63.547 63.200 0.007 0.000 0.780 168 S HN 0.516 nan 8.310 nan 0.000 0.498 169 K N 1.089 121.488 120.400 -0.002 0.000 2.477 169 K HA 0.052 4.371 4.320 -0.001 0.000 0.208 169 K C 0.078 176.678 176.600 0.000 0.000 1.117 169 K CA 0.565 56.854 56.287 0.004 0.000 1.039 169 K CB 0.589 33.094 32.500 0.008 0.000 0.937 169 K HN 0.272 nan 8.250 nan 0.000 0.570 170 D N -1.816 118.581 120.400 -0.006 0.000 2.430 170 D HA -0.005 4.635 4.640 -0.001 0.000 0.289 170 D C -0.387 175.907 176.300 -0.010 0.000 1.215 170 D CA 0.110 54.106 54.000 -0.005 0.000 0.838 170 D CB 0.179 40.983 40.800 0.007 0.000 1.290 170 D HN -0.073 nan 8.370 nan 0.000 0.521 171 S N 0.251 115.940 115.700 -0.018 0.000 3.559 171 S HA -0.126 4.344 4.470 -0.001 0.000 0.369 171 S C 0.196 174.836 174.600 0.066 0.000 0.987 171 S CA 1.127 59.319 58.200 -0.013 0.000 1.187 171 S CB -2.409 60.789 63.200 -0.003 0.000 0.914 171 S HN 0.917 nan 8.310 nan 0.000 0.480 172 T N -1.265 113.298 114.554 0.016 0.000 2.841 172 T HA 0.728 5.078 4.350 -0.001 0.000 0.283 172 T C -0.271 174.368 174.700 -0.101 0.000 1.000 172 T CA -0.778 61.378 62.100 0.094 0.000 0.977 172 T CB 1.133 70.047 68.868 0.076 0.000 0.979 172 T HN 0.124 nan 8.240 nan 0.000 0.446 173 Y N 1.196 121.296 120.300 -0.333 0.000 2.340 173 Y HA 0.679 5.229 4.550 -0.001 0.000 0.327 173 Y C 1.086 176.565 175.900 -0.700 0.000 1.321 173 Y CA -0.692 57.126 58.100 -0.470 0.000 1.433 173 Y CB 1.205 39.331 38.460 -0.557 0.000 1.373 173 Y HN 0.847 nan 8.280 nan 0.000 0.538 174 S N 0.538 116.176 115.700 -0.103 0.000 2.550 174 S HA 0.756 5.226 4.470 -0.001 0.000 0.270 174 S C -1.254 173.583 174.600 0.395 0.000 1.145 174 S CA -0.956 57.341 58.200 0.162 0.000 0.852 174 S CB 2.020 65.318 63.200 0.163 0.000 1.119 174 S HN 0.573 nan 8.310 nan 0.000 0.465 175 M N -0.198 119.595 119.600 0.322 0.000 2.721 175 M HA 0.856 5.336 4.480 -0.001 0.000 0.271 175 M C -1.341 175.040 176.300 0.135 0.000 1.259 175 M CA -0.572 54.728 55.300 0.000 0.000 0.835 175 M CB 1.735 33.828 32.600 -0.845 0.000 1.689 175 M HN 0.495 nan 8.290 nan 0.000 0.470 176 S N 0.007 115.721 115.700 0.023 0.000 2.557 176 S HA 0.794 5.263 4.470 -0.001 0.000 0.291 176 S C -1.026 173.598 174.600 0.041 0.000 1.116 176 S CA -0.537 57.760 58.200 0.162 0.000 0.992 176 S CB 1.626 64.922 63.200 0.160 0.000 1.028 176 S HN 0.956 nan 8.310 nan 0.000 0.484 177 S N 2.271 118.071 115.700 0.165 0.000 2.448 177 S HA 0.561 5.030 4.470 -0.001 0.000 0.320 177 S C -0.624 174.209 174.600 0.390 0.000 1.071 177 S CA -0.390 57.977 58.200 0.278 0.000 1.113 177 S CB 0.315 63.748 63.200 0.389 0.000 0.972 177 S HN 0.777 nan 8.310 nan 0.000 0.465 178 T N 5.965 120.610 114.554 0.153 0.000 2.753 178 T HA 0.384 4.734 4.350 -0.001 0.000 0.297 178 T C -0.687 173.872 174.700 -0.235 0.000 0.981 178 T CA -0.337 61.754 62.100 -0.017 0.000 0.956 178 T CB 0.616 69.466 68.868 -0.030 0.000 0.936 178 T HN 0.512 nan 8.240 nan 0.000 0.463 179 L N 4.520 125.412 121.223 -0.550 0.000 2.280 179 L HA 0.518 4.858 4.340 -0.001 0.000 0.287 179 L C -0.161 176.480 176.870 -0.381 0.000 1.023 179 L CA 0.099 54.517 54.840 -0.703 0.000 0.819 179 L CB 1.111 42.333 42.059 -1.395 0.000 1.212 179 L HN 0.482 nan 8.230 nan 0.000 0.420 180 T N 6.680 121.090 114.554 -0.239 0.000 2.874 180 T HA 0.592 4.941 4.350 -0.001 0.000 0.321 180 T C -0.357 174.286 174.700 -0.095 0.000 1.075 180 T CA -0.322 61.687 62.100 -0.152 0.000 0.966 180 T CB 0.184 68.986 68.868 -0.110 0.000 1.001 180 T HN 0.359 nan 8.240 nan 0.000 0.476 181 L N 2.123 123.314 121.223 -0.054 0.000 2.376 181 L HA 0.731 5.070 4.340 -0.001 0.000 0.267 181 L C 1.100 177.992 176.870 0.038 0.000 1.035 181 L CA -1.119 53.733 54.840 0.019 0.000 0.800 181 L CB -0.419 41.706 42.059 0.110 0.000 1.290 181 L HN 0.481 nan 8.230 nan 0.000 0.462 182 T N -3.116 111.476 114.554 0.063 0.000 2.882 182 T HA 0.266 4.616 4.350 -0.001 0.000 0.287 182 T C 0.965 175.729 174.700 0.106 0.000 1.014 182 T CA -0.462 61.675 62.100 0.061 0.000 1.049 182 T CB 1.152 70.052 68.868 0.053 0.000 1.001 182 T HN 0.655 nan 8.240 nan 0.000 0.525 183 K N 1.630 122.081 120.400 0.085 0.000 2.000 183 K HA -0.254 4.066 4.320 -0.001 0.000 0.218 183 K C 1.814 178.497 176.600 0.139 0.000 1.053 183 K CA 2.632 58.988 56.287 0.114 0.000 0.946 183 K CB -1.029 31.513 32.500 0.070 0.000 0.723 183 K HN 0.836 nan 8.250 nan 0.000 0.446 184 D N -0.118 120.339 120.400 0.096 0.000 2.133 184 D HA -0.220 4.420 4.640 -0.001 0.000 0.195 184 D C 1.779 178.145 176.300 0.111 0.000 0.997 184 D CA 1.603 55.652 54.000 0.083 0.000 0.840 184 D CB -0.638 40.197 40.800 0.057 0.000 0.947 184 D HN 0.577 nan 8.370 nan 0.000 0.452 185 E N -0.235 120.049 120.200 0.140 0.000 2.000 185 E HA -0.255 4.095 4.350 -0.001 0.000 0.199 185 E C 1.971 178.737 176.600 0.278 0.000 1.011 185 E CA 1.157 57.674 56.400 0.195 0.000 0.836 185 E CB -0.661 29.138 29.700 0.165 0.000 0.778 185 E HN 0.331 nan 8.360 nan 0.000 0.462 186 Y N 0.892 121.304 120.300 0.187 0.000 2.491 186 Y HA -0.253 4.297 4.550 -0.001 0.000 0.280 186 Y C 1.658 177.714 175.900 0.259 0.000 1.177 186 Y CA 1.886 60.133 58.100 0.244 0.000 1.366 186 Y CB -0.052 38.450 38.460 0.070 0.000 0.966 186 Y HN 0.168 nan 8.280 nan 0.000 0.573 187 E N -0.801 119.399 120.200 0.000 0.000 2.415 187 E HA 0.100 4.449 4.350 -0.001 0.000 0.197 187 E C 1.764 178.340 176.600 -0.039 0.000 1.007 187 E CA 0.005 56.351 56.400 -0.089 0.000 0.890 187 E CB 0.143 29.848 29.700 0.008 0.000 0.891 187 E HN 0.373 nan 8.360 nan 0.000 0.496 188 R N -0.108 120.403 120.500 0.018 0.000 2.313 188 R HA 0.104 4.444 4.340 -0.001 0.000 0.199 188 R C -0.012 176.104 176.300 -0.308 0.000 0.958 188 R CA 0.389 56.420 56.100 -0.115 0.000 1.047 188 R CB 0.230 30.449 30.300 -0.135 0.000 0.955 188 R HN 0.188 nan 8.270 nan 0.000 0.481 189 H N -1.103 117.939 119.070 -0.046 0.000 2.690 189 H HA 0.153 4.708 4.556 -0.000 0.000 0.368 189 H C 0.134 175.439 175.328 -0.039 0.000 1.150 189 H CA -0.631 55.357 56.048 -0.100 0.000 1.174 189 H CB 2.158 31.782 29.762 -0.229 0.000 1.684 189 H HN -0.077 nan 8.280 nan 0.000 0.538 190 N N 0.856 119.572 118.700 0.026 0.000 2.407 190 N HA -0.077 4.662 4.740 -0.001 0.000 0.182 190 N C -0.150 175.371 175.510 0.018 0.000 1.079 190 N CA 0.281 53.360 53.050 0.048 0.000 0.882 190 N CB 0.853 39.343 38.487 0.004 0.000 1.106 190 N HN 0.355 nan 8.380 nan 0.000 0.461 191 S N 0.396 116.017 115.700 -0.131 0.000 2.474 191 S HA 0.422 4.892 4.470 -0.001 0.000 0.321 191 S C -1.543 172.827 174.600 -0.384 0.000 1.080 191 S CA -0.509 57.579 58.200 -0.186 0.000 1.106 191 S CB 0.012 63.134 63.200 -0.129 0.000 0.984 191 S HN 0.116 nan 8.310 nan 0.000 0.464 192 Y N 2.803 122.861 120.300 -0.403 0.000 2.331 192 Y HA 0.495 5.045 4.550 -0.001 0.000 0.338 192 Y C 0.510 176.363 175.900 -0.077 0.000 0.992 192 Y CA -0.610 57.358 58.100 -0.221 0.000 1.121 192 Y CB 2.121 40.400 38.460 -0.302 0.000 1.184 192 Y HN 0.516 nan 8.280 nan 0.000 0.469 193 T N 2.646 117.280 114.554 0.133 0.000 3.011 193 T HA 0.422 4.771 4.350 -0.001 0.000 0.303 193 T C -0.781 173.879 174.700 -0.067 0.000 0.997 193 T CA -0.808 61.319 62.100 0.045 0.000 1.007 193 T CB 0.091 68.942 68.868 -0.028 0.000 1.017 193 T HN 0.760 nan 8.240 nan 0.000 0.443 194 c N 1.893 120.310 118.600 -0.306 0.000 2.391 194 c HA 0.853 5.423 4.570 -0.001 0.000 0.339 194 c C -0.234 173.610 174.090 -0.410 0.000 1.205 194 c CA -0.826 55.068 56.329 -0.726 0.000 1.937 194 c CB 0.292 41.944 42.510 -1.432 0.000 2.341 194 c HN 0.924 nan 8.230 nan 0.000 0.516 195 E N 1.357 121.333 120.200 -0.373 0.000 2.255 195 E HA 0.562 4.912 4.350 -0.001 0.000 0.256 195 E C -0.383 176.083 176.600 -0.223 0.000 0.887 195 E CA -0.189 56.073 56.400 -0.230 0.000 0.782 195 E CB 1.928 31.536 29.700 -0.152 0.000 1.214 195 E HN 1.002 nan 8.360 nan 0.000 0.417 196 A N 2.317 125.015 122.820 -0.204 0.000 2.304 196 A HA 0.610 4.930 4.320 -0.001 0.000 0.271 196 A C 0.008 177.525 177.584 -0.112 0.000 1.091 196 A CA -0.244 51.683 52.037 -0.182 0.000 0.812 196 A CB 0.798 19.669 19.000 -0.215 0.000 1.056 196 A HN 0.483 nan 8.150 nan 0.000 0.489 197 T N 1.584 116.092 114.554 -0.077 0.000 3.201 197 T HA 0.290 4.640 4.350 -0.001 0.000 0.338 197 T C -0.784 173.933 174.700 0.028 0.000 1.095 197 T CA -0.196 61.887 62.100 -0.028 0.000 1.426 197 T CB -0.298 68.552 68.868 -0.031 0.000 0.956 197 T HN 0.789 nan 8.240 nan 0.000 0.551 198 H N 1.623 120.642 119.070 -0.085 0.000 2.499 198 H HA 0.454 5.010 4.556 -0.001 0.000 0.352 198 H C 1.418 176.734 175.328 -0.020 0.000 1.237 198 H CA -0.711 55.300 56.048 -0.062 0.000 1.343 198 H CB 1.313 31.029 29.762 -0.076 0.000 1.578 198 H HN 0.279 nan 8.280 nan 0.000 0.577 199 K N 0.224 120.250 120.400 -0.623 0.000 2.147 199 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 199 K C 0.613 177.078 176.600 -0.225 0.000 1.049 199 K CA 1.575 57.623 56.287 -0.399 0.000 0.936 199 K CB -0.261 31.970 32.500 -0.447 0.000 0.722 199 K HN 0.735 nan 8.250 nan 0.000 0.446 200 T N -0.978 113.464 114.554 -0.187 0.000 3.609 200 T HA 0.143 4.493 4.350 -0.001 0.000 0.245 200 T C 0.070 174.785 174.700 0.026 0.000 0.980 200 T CA -0.131 61.974 62.100 0.008 0.000 0.940 200 T CB -0.227 68.733 68.868 0.154 0.000 1.105 200 T HN 0.152 nan 8.240 nan 0.000 0.627 201 S N -0.854 114.840 115.700 -0.010 0.000 2.701 201 S HA 0.433 4.902 4.470 -0.001 0.000 0.267 201 S C 0.386 174.976 174.600 -0.017 0.000 1.034 201 S CA -0.007 58.192 58.200 -0.002 0.000 0.867 201 S CB 0.614 63.822 63.200 0.013 0.000 1.123 201 S HN 0.480 nan 8.310 nan 0.000 0.470 202 T N -0.407 114.139 114.554 -0.013 0.000 3.115 202 T HA 0.293 4.642 4.350 -0.001 0.000 0.256 202 T C 0.749 175.439 174.700 -0.017 0.000 0.970 202 T CA 0.688 62.778 62.100 -0.017 0.000 1.010 202 T CB -0.563 68.296 68.868 -0.015 0.000 1.151 202 T HN 1.192 nan 8.240 nan 0.000 0.479 203 S N 3.344 119.035 115.700 -0.014 0.000 2.505 203 S HA 0.510 4.979 4.470 -0.001 0.000 0.276 203 S C -2.795 171.792 174.600 -0.022 0.000 1.274 203 S CA -1.081 57.109 58.200 -0.017 0.000 1.053 203 S CB 0.398 63.589 63.200 -0.014 0.000 0.919 203 S HN 0.079 nan 8.310 nan 0.000 0.490 204 P HA 0.260 nan 4.420 nan 0.000 0.272 204 P C -0.595 176.675 177.300 -0.049 0.000 1.240 204 P CA -0.484 62.591 63.100 -0.042 0.000 0.791 204 P CB 0.333 32.001 31.700 -0.053 0.000 0.978 205 I N 1.310 121.841 120.570 -0.066 0.000 2.269 205 I HA 0.114 4.284 4.170 -0.001 0.000 0.293 205 I C -0.139 175.921 176.117 -0.095 0.000 1.106 205 I CA -0.548 60.709 61.300 -0.073 0.000 1.248 205 I CB 0.296 38.246 38.000 -0.083 0.000 1.444 205 I HN -0.032 nan 8.210 nan 0.000 0.497 206 V N 6.576 126.444 119.914 -0.076 0.000 2.530 206 V HA 0.279 4.399 4.120 -0.001 0.000 0.282 206 V C 0.128 176.180 176.094 -0.070 0.000 1.048 206 V CA 0.006 62.258 62.300 -0.080 0.000 0.997 206 V CB 1.445 33.234 31.823 -0.058 0.000 0.987 206 V HN 0.541 nan 8.190 nan 0.000 0.477 207 K N 3.395 123.748 120.400 -0.079 0.000 2.565 207 K HA 0.645 4.965 4.320 -0.001 0.000 0.251 207 K C -0.790 175.804 176.600 -0.010 0.000 0.956 207 K CA -0.162 56.096 56.287 -0.048 0.000 0.809 207 K CB 2.047 34.502 32.500 -0.075 0.000 1.267 207 K HN 0.890 nan 8.250 nan 0.000 0.438 208 S N 1.987 117.717 115.700 0.050 0.000 2.688 208 S HA 0.862 5.332 4.470 -0.001 0.000 0.275 208 S C -1.246 173.489 174.600 0.226 0.000 1.175 208 S CA -0.922 57.353 58.200 0.124 0.000 0.818 208 S CB 0.945 64.168 63.200 0.039 0.000 1.157 208 S HN 0.659 nan 8.310 nan 0.000 0.482 209 F N -0.621 119.401 119.950 0.121 0.000 2.645 209 F HA 0.776 5.302 4.527 -0.001 0.000 0.310 209 F C -1.520 174.381 175.800 0.167 0.000 1.102 209 F CA -0.932 57.138 58.000 0.117 0.000 0.952 209 F CB 1.239 40.304 39.000 0.108 0.000 1.326 209 F HN 0.718 nan 8.300 nan 0.000 0.456 210 N N 2.000 120.796 118.700 0.160 0.000 2.296 210 N HA 0.463 5.203 4.740 -0.001 0.000 0.294 210 N C -0.996 174.656 175.510 0.236 0.000 1.033 210 N CA -1.079 52.004 53.050 0.056 0.000 0.839 210 N CB 2.183 40.701 38.487 0.052 0.000 1.395 210 N HN 0.500 nan 8.380 nan 0.000 0.479 211 R N 0.000 120.618 120.500 0.197 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.237 56.100 0.228 0.000 0.921 211 R CB 0.000 30.384 30.300 0.140 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535