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 1jgu_1_L DATA FIRST_RESID 1 DATA SEQUENCE EVVMTQSPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ STHVPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 V N 2.614 122.536 119.914 0.013 0.000 2.461 2 V HA 0.225 4.388 4.120 0.072 0.000 0.275 2 V C 0.424 176.531 176.094 0.022 0.000 1.047 2 V CA -0.635 61.679 62.300 0.023 0.000 0.955 2 V CB 1.021 32.883 31.823 0.065 0.000 0.988 2 V HN 0.486 nan 8.190 nan 0.000 0.471 3 V N 4.715 124.646 119.914 0.028 0.000 2.465 3 V HA 0.600 4.763 4.120 0.072 0.000 0.279 3 V C -0.179 175.942 176.094 0.045 0.000 1.045 3 V CA -0.637 61.684 62.300 0.036 0.000 0.938 3 V CB 1.400 33.244 31.823 0.036 0.000 0.986 3 V HN 0.717 nan 8.190 nan 0.000 0.467 4 M N 4.264 123.894 119.600 0.050 0.000 2.149 4 M HA 0.453 4.976 4.480 0.072 0.000 0.342 4 M C -0.187 176.163 176.300 0.083 0.000 1.068 4 M CA -0.072 55.261 55.300 0.056 0.000 0.991 4 M CB 1.119 33.739 32.600 0.033 0.000 1.596 4 M HN 0.806 nan 8.290 nan 0.000 0.439 5 T N 4.006 118.613 114.554 0.089 0.000 2.772 5 T HA 0.490 4.883 4.350 0.072 0.000 0.288 5 T C 0.012 174.784 174.700 0.119 0.000 0.994 5 T CA -0.622 61.536 62.100 0.096 0.000 0.951 5 T CB 1.257 70.173 68.868 0.080 0.000 0.933 5 T HN 0.491 nan 8.240 nan 0.000 0.447 6 Q N 1.818 121.696 119.800 0.131 0.000 2.274 6 Q HA 0.699 5.082 4.340 0.072 0.000 0.260 6 Q C -0.492 175.585 176.000 0.128 0.000 0.974 6 Q CA -0.923 54.978 55.803 0.164 0.000 0.876 6 Q CB 1.856 30.712 28.738 0.197 0.000 1.297 6 Q HN 0.771 nan 8.270 nan 0.000 0.446 7 S N 0.946 116.725 115.700 0.132 0.000 2.575 7 S HA 0.662 5.175 4.470 0.072 0.000 0.278 7 S C -2.782 171.866 174.600 0.079 0.000 1.139 7 S CA -1.346 56.906 58.200 0.087 0.000 0.954 7 S CB 2.066 65.308 63.200 0.070 0.000 1.054 7 S HN 0.354 nan 8.310 nan 0.000 0.483 8 P HA 0.417 nan 4.420 nan 0.000 0.279 8 P C 0.444 177.769 177.300 0.042 0.000 1.276 8 P CA -0.894 62.228 63.100 0.037 0.000 0.801 8 P CB 0.956 32.667 31.700 0.019 0.000 1.127 9 L N -1.016 120.222 121.223 0.025 0.000 2.179 9 L HA 0.071 4.454 4.340 0.072 0.000 0.208 9 L C 1.473 178.349 176.870 0.010 0.000 1.096 9 L CA 1.183 56.034 54.840 0.018 0.000 0.779 9 L CB -0.331 41.728 42.059 0.000 0.000 0.922 9 L HN 0.379 nan 8.230 nan 0.000 0.443 10 S N 0.003 115.706 115.700 0.005 0.000 2.594 10 S HA 0.545 5.058 4.470 0.072 0.000 0.296 10 S C -1.221 173.391 174.600 0.021 0.000 1.124 10 S CA -0.569 57.638 58.200 0.011 0.000 1.011 10 S CB 1.637 64.825 63.200 -0.020 0.000 1.016 10 S HN 0.034 nan 8.310 nan 0.000 0.485 11 L N 6.896 128.142 121.223 0.038 0.000 2.401 11 L HA 0.636 5.019 4.340 0.072 0.000 0.263 11 L C -2.800 174.104 176.870 0.057 0.000 1.004 11 L CA -1.728 53.131 54.840 0.031 0.000 0.881 11 L CB 1.495 43.555 42.059 0.002 0.000 1.219 11 L HN 0.388 nan 8.230 nan 0.000 0.441 12 P HA 0.411 nan 4.420 nan 0.000 0.281 12 P C -1.092 176.257 177.300 0.083 0.000 1.252 12 P CA -0.166 63.010 63.100 0.127 0.000 0.778 12 P CB 1.377 33.194 31.700 0.197 0.000 0.895 13 V N 0.202 120.157 119.914 0.067 0.000 3.182 13 V HA 0.733 4.896 4.120 0.072 0.000 0.308 13 V C -0.621 175.486 176.094 0.021 0.000 1.240 13 V CA -0.845 61.473 62.300 0.029 0.000 1.063 13 V CB 2.134 33.957 31.823 -0.000 0.000 1.076 13 V HN 0.280 nan 8.190 nan 0.000 0.446 14 S N 1.435 117.136 115.700 0.002 0.000 2.549 14 S HA 0.705 5.218 4.470 0.072 0.000 0.297 14 S C -0.300 174.292 174.600 -0.015 0.000 1.115 14 S CA -0.674 57.520 58.200 -0.009 0.000 1.059 14 S CB 1.296 64.487 63.200 -0.014 0.000 1.046 14 S HN 0.748 nan 8.310 nan 0.000 0.506 15 L N 2.399 123.613 121.223 -0.015 0.000 2.540 15 L HA 0.254 4.637 4.340 0.072 0.000 0.276 15 L C 1.520 178.375 176.870 -0.024 0.000 1.212 15 L CA 0.694 55.524 54.840 -0.017 0.000 0.893 15 L CB -0.365 41.687 42.059 -0.013 0.000 1.138 15 L HN 1.118 nan 8.230 nan 0.000 0.491 16 G N 1.714 110.494 108.800 -0.033 0.000 2.213 16 G HA2 -0.213 3.790 3.960 0.072 0.000 0.226 16 G HA3 -0.213 3.790 3.960 0.072 0.000 0.226 16 G C 0.086 174.958 174.900 -0.047 0.000 0.992 16 G CA -0.228 44.849 45.100 -0.039 0.000 0.632 16 G HN 0.598 nan 8.290 nan 0.000 0.511 17 D N 0.983 121.355 120.400 -0.046 0.000 2.377 17 D HA 0.518 5.201 4.640 0.072 0.000 0.245 17 D C 0.903 177.159 176.300 -0.073 0.000 1.196 17 D CA 0.120 54.090 54.000 -0.050 0.000 0.962 17 D CB 0.426 41.203 40.800 -0.038 0.000 1.127 17 D HN 0.480 nan 8.370 nan 0.000 0.471 18 Q N -0.267 119.488 119.800 -0.075 0.000 2.230 18 Q HA 0.661 5.044 4.340 0.072 0.000 0.248 18 Q C -0.886 175.053 176.000 -0.103 0.000 0.915 18 Q CA -0.767 54.977 55.803 -0.098 0.000 0.900 18 Q CB 1.772 30.460 28.738 -0.084 0.000 1.229 18 Q HN 0.438 nan 8.270 nan 0.000 0.439 19 A N 1.251 123.987 122.820 -0.140 0.000 2.414 19 A HA 0.692 5.055 4.320 0.072 0.000 0.306 19 A C -1.102 176.380 177.584 -0.170 0.000 1.054 19 A CA -0.566 51.383 52.037 -0.147 0.000 0.724 19 A CB 2.132 21.024 19.000 -0.180 0.000 1.267 19 A HN 0.478 nan 8.150 nan 0.000 0.418 20 S N 1.482 117.096 115.700 -0.144 0.000 2.614 20 S HA 0.703 5.216 4.470 0.072 0.000 0.288 20 S C -1.133 173.390 174.600 -0.128 0.000 1.137 20 S CA -0.414 57.700 58.200 -0.144 0.000 0.992 20 S CB 0.287 63.431 63.200 -0.092 0.000 1.026 20 S HN 0.545 nan 8.310 nan 0.000 0.486 21 I N 3.371 123.836 120.570 -0.175 0.000 2.433 21 I HA 0.426 4.639 4.170 0.072 0.000 0.292 21 I C -0.062 176.080 176.117 0.042 0.000 1.001 21 I CA -0.531 60.715 61.300 -0.089 0.000 1.119 21 I CB 2.343 40.248 38.000 -0.160 0.000 1.289 21 I HN 0.465 nan 8.210 nan 0.000 0.438 22 S N 4.029 119.831 115.700 0.171 0.000 2.549 22 S HA 0.560 5.073 4.470 0.072 0.000 0.297 22 S C -0.971 173.866 174.600 0.395 0.000 1.115 22 S CA -0.580 57.780 58.200 0.268 0.000 1.059 22 S CB 1.937 65.228 63.200 0.152 0.000 1.046 22 S HN 0.734 nan 8.310 nan 0.000 0.506 23 c N 3.361 122.220 118.600 0.433 0.000 2.551 23 c HA 0.831 5.444 4.570 0.072 0.000 0.332 23 c C -1.126 173.144 174.090 0.300 0.000 1.139 23 c CA -0.678 55.840 56.329 0.315 0.000 1.328 23 c CB 0.549 43.153 42.510 0.156 0.000 1.903 23 c HN 1.104 nan 8.230 nan 0.000 0.459 24 R N 3.437 124.061 120.500 0.206 0.000 2.628 24 R HA 0.831 5.214 4.340 0.072 0.000 0.288 24 R C -0.696 175.697 176.300 0.156 0.000 0.980 24 R CA -0.075 56.142 56.100 0.195 0.000 0.891 24 R CB 1.413 31.785 30.300 0.121 0.000 1.188 24 R HN 0.808 nan 8.270 nan 0.000 0.450 25 S N 1.178 116.987 115.700 0.182 0.000 2.608 25 S HA 0.271 4.784 4.470 0.072 0.000 0.291 25 S C 0.643 175.302 174.600 0.097 0.000 1.146 25 S CA -0.296 57.982 58.200 0.129 0.000 1.043 25 S CB 1.666 64.960 63.200 0.156 0.000 1.037 25 S HN 0.830 nan 8.310 nan 0.000 0.520 26 S N 0.723 116.464 115.700 0.068 0.000 2.428 26 S HA -0.044 4.469 4.470 0.072 0.000 0.230 26 S C 1.320 175.942 174.600 0.036 0.000 1.014 26 S CA 0.840 59.066 58.200 0.044 0.000 0.957 26 S CB -0.616 62.600 63.200 0.026 0.000 0.784 26 S HN 1.238 nan 8.310 nan 0.000 0.499 27 S N 0.898 116.644 115.700 0.076 0.000 2.560 27 S HA 0.079 4.592 4.470 0.072 0.000 0.281 27 S C 0.921 175.553 174.600 0.055 0.000 1.075 27 S CA 0.126 58.365 58.200 0.065 0.000 1.295 27 S CB -0.854 62.385 63.200 0.064 0.000 1.156 27 S HN 0.552 nan 8.310 nan 0.000 0.627 28 N N 2.089 120.830 118.700 0.068 0.000 2.383 28 N HA 0.356 5.138 4.740 0.072 0.000 0.192 28 N C 1.376 176.906 175.510 0.033 0.000 1.141 28 N CA 0.969 54.055 53.050 0.060 0.000 0.851 28 N CB -0.178 38.364 38.487 0.092 0.000 0.976 28 N HN 0.812 nan 8.380 nan 0.000 0.465 29 G N -0.897 107.913 108.800 0.017 0.000 2.241 29 G HA2 -0.282 3.721 3.960 0.072 0.000 0.244 29 G HA3 -0.282 3.721 3.960 0.072 0.000 0.244 29 G C -0.227 174.636 174.900 -0.062 0.000 0.998 29 G CA -0.045 45.048 45.100 -0.010 0.000 0.621 29 G HN 0.469 nan 8.290 nan 0.000 0.519 30 N N 0.674 119.297 118.700 -0.128 0.000 2.493 30 N HA 0.541 5.324 4.740 0.072 0.000 0.275 30 N C -0.531 174.729 175.510 -0.416 0.000 1.186 30 N CA 0.413 53.263 53.050 -0.334 0.000 0.978 30 N CB 1.138 39.259 38.487 -0.611 0.000 1.184 30 N HN 0.105 nan 8.380 nan 0.000 0.487 31 T N 2.003 116.298 114.554 -0.432 0.000 2.893 31 T HA 0.244 4.637 4.350 0.072 0.000 0.324 31 T C -0.314 174.121 174.700 -0.443 0.000 1.082 31 T CA -0.335 61.585 62.100 -0.300 0.000 0.983 31 T CB -0.332 68.489 68.868 -0.079 0.000 1.005 31 T HN 0.259 nan 8.240 nan 0.000 0.475 32 Y N 3.670 123.856 120.300 -0.189 0.000 2.724 32 Y HA 0.310 4.903 4.550 0.071 0.000 0.354 32 Y C 0.414 175.931 175.900 -0.638 0.000 1.270 32 Y CA -0.760 57.182 58.100 -0.264 0.000 1.902 32 Y CB 0.046 38.490 38.460 -0.026 0.000 1.981 32 Y HN 0.328 nan 8.280 nan 0.000 0.428 33 L N 4.156 124.883 121.223 -0.826 0.000 2.313 33 L HA 0.522 4.905 4.340 0.072 0.000 0.283 33 L C -0.964 175.287 176.870 -1.031 0.000 1.013 33 L CA -0.306 53.979 54.840 -0.924 0.000 0.816 33 L CB 0.851 42.219 42.059 -1.150 0.000 1.236 33 L HN 0.453 nan 8.230 nan 0.000 0.419 34 H N 2.879 121.761 119.070 -0.314 0.000 2.946 34 H HA 0.362 4.960 4.556 0.071 0.000 0.365 34 H C -1.683 173.434 175.328 -0.351 0.000 1.197 34 H CA -0.509 55.412 56.048 -0.212 0.000 1.131 34 H CB 1.561 31.259 29.762 -0.107 0.000 1.849 34 H HN 0.589 nan 8.280 nan 0.000 0.555 35 W N 0.992 122.282 121.300 -0.017 0.000 2.656 35 W HA 0.463 5.166 4.660 0.071 0.000 0.327 35 W C -1.049 175.371 176.519 -0.165 0.000 1.041 35 W CA -0.482 56.896 57.345 0.055 0.000 1.229 35 W CB 1.119 30.649 29.460 0.117 0.000 1.397 35 W HN 0.383 nan 8.180 nan 0.000 0.479 36 Y N 2.563 123.129 120.300 0.442 0.000 2.570 36 Y HA 0.679 5.272 4.550 0.071 0.000 0.345 36 Y C -0.635 175.388 175.900 0.205 0.000 1.014 36 Y CA -1.445 56.821 58.100 0.277 0.000 1.063 36 Y CB 1.828 40.441 38.460 0.256 0.000 1.272 36 Y HN 0.189 nan 8.280 nan 0.000 0.477 37 L N 2.594 123.912 121.223 0.158 0.000 2.381 37 L HA 0.566 4.949 4.340 0.072 0.000 0.274 37 L C -1.190 175.658 176.870 -0.036 0.000 0.988 37 L CA -0.502 54.228 54.840 -0.184 0.000 0.824 37 L CB 1.915 43.700 42.059 -0.457 0.000 1.263 37 L HN 0.742 nan 8.230 nan 0.000 0.410 38 Q N 3.881 123.666 119.800 -0.025 0.000 2.321 38 Q HA 0.521 4.904 4.340 0.072 0.000 0.270 38 Q C -1.361 174.635 176.000 -0.007 0.000 1.032 38 Q CA -0.720 55.109 55.803 0.043 0.000 0.784 38 Q CB 1.608 30.453 28.738 0.177 0.000 1.264 38 Q HN 0.703 nan 8.270 nan 0.000 0.448 39 K N 3.642 124.040 120.400 -0.003 0.000 2.123 39 K HA 0.514 4.876 4.320 0.072 0.000 0.248 39 K C -2.527 174.085 176.600 0.020 0.000 0.969 39 K CA -2.045 54.244 56.287 0.004 0.000 0.882 39 K CB 1.108 33.611 32.500 0.004 0.000 1.080 39 K HN 0.435 nan 8.250 nan 0.000 0.441 40 P HA -0.069 nan 4.420 nan 0.000 0.264 40 P C 0.298 177.610 177.300 0.021 0.000 1.183 40 P CA 0.953 64.071 63.100 0.029 0.000 0.763 40 P CB 0.349 32.068 31.700 0.031 0.000 0.807 41 G N 0.942 109.754 108.800 0.019 0.000 2.203 41 G HA2 -0.281 3.722 3.960 0.072 0.000 0.263 41 G HA3 -0.281 3.722 3.960 0.072 0.000 0.263 41 G C 0.102 175.007 174.900 0.008 0.000 1.012 41 G CA 0.319 45.427 45.100 0.012 0.000 0.749 41 G HN 0.617 nan 8.290 nan 0.000 0.512 42 Q N -0.613 119.192 119.800 0.009 0.000 2.451 42 Q HA 0.726 5.109 4.340 0.072 0.000 0.281 42 Q C 0.102 176.101 176.000 -0.001 0.000 1.099 42 Q CA -0.317 55.489 55.803 0.005 0.000 0.806 42 Q CB 1.571 30.315 28.738 0.010 0.000 1.419 42 Q HN 0.213 nan 8.270 nan 0.000 0.427 43 S N 2.124 117.820 115.700 -0.007 0.000 2.632 43 S HA 0.534 5.047 4.470 0.072 0.000 0.267 43 S C -2.345 172.250 174.600 -0.008 0.000 1.276 43 S CA -0.902 57.285 58.200 -0.023 0.000 0.998 43 S CB 0.532 63.715 63.200 -0.028 0.000 0.953 43 S HN 0.499 nan 8.310 nan 0.000 0.547 44 P HA 0.190 nan 4.420 nan 0.000 0.269 44 P C -0.750 176.601 177.300 0.086 0.000 1.209 44 P CA -0.162 62.952 63.100 0.024 0.000 0.776 44 P CB 0.397 32.038 31.700 -0.099 0.000 0.876 45 K N 2.698 123.189 120.400 0.152 0.000 2.397 45 K HA 0.383 4.746 4.320 0.072 0.000 0.253 45 K C -1.085 175.614 176.600 0.166 0.000 0.932 45 K CA -0.993 55.370 56.287 0.126 0.000 0.795 45 K CB 1.017 33.546 32.500 0.049 0.000 1.159 45 K HN 0.255 nan 8.250 nan 0.000 0.424 46 L N 5.799 127.058 121.223 0.060 0.000 2.410 46 L HA 0.148 4.531 4.340 0.072 0.000 0.273 46 L C -0.005 176.791 176.870 -0.124 0.000 1.144 46 L CA 0.555 55.254 54.840 -0.235 0.000 0.863 46 L CB 0.454 42.230 42.059 -0.471 0.000 1.140 46 L HN 0.866 nan 8.230 nan 0.000 0.463 47 L N 4.976 126.121 121.223 -0.130 0.000 2.519 47 L HA 0.329 4.712 4.340 0.072 0.000 0.194 47 L C -0.075 176.850 176.870 0.091 0.000 1.072 47 L CA -0.039 54.778 54.840 -0.037 0.000 0.845 47 L CB 0.139 42.137 42.059 -0.103 0.000 1.138 47 L HN 0.429 nan 8.230 nan 0.000 0.487 48 I N -0.220 120.426 120.570 0.127 0.000 2.582 48 I HA 0.292 4.505 4.170 0.072 0.000 0.292 48 I C -1.061 175.203 176.117 0.246 0.000 1.066 48 I CA -0.656 60.761 61.300 0.194 0.000 1.053 48 I CB 1.773 39.927 38.000 0.257 0.000 1.241 48 I HN 0.040 nan 8.210 nan 0.000 0.421 49 Y N 2.222 122.630 120.300 0.179 0.000 2.570 49 Y HA 0.567 5.160 4.550 0.071 0.000 0.345 49 Y C 0.245 176.259 175.900 0.190 0.000 1.014 49 Y CA -1.552 56.734 58.100 0.310 0.000 1.063 49 Y CB 1.116 39.724 38.460 0.246 0.000 1.272 49 Y HN 0.555 nan 8.280 nan 0.000 0.477 50 K N 2.536 123.088 120.400 0.252 0.000 3.490 50 K HA -0.245 4.118 4.320 0.072 0.000 0.273 50 K C 0.285 176.827 176.600 -0.096 0.000 0.916 50 K CA 0.881 57.145 56.287 -0.037 0.000 0.718 50 K CB -1.401 31.155 32.500 0.094 0.000 1.477 50 K HN 0.887 nan 8.250 nan 0.000 0.452 51 V N -3.008 116.844 119.914 -0.104 0.000 0.489 51 V HA -0.457 3.706 4.120 0.072 0.000 0.092 51 V C 1.072 177.237 176.094 0.118 0.000 2.367 51 V CA 2.597 64.930 62.300 0.055 0.000 3.630 51 V CB -1.360 30.536 31.823 0.121 0.000 0.914 51 V HN 0.879 nan 8.190 nan 0.000 0.957 52 S N -1.376 114.331 115.700 0.010 0.000 3.009 52 S HA 0.297 4.810 4.470 0.072 0.000 0.254 52 S C -0.054 174.482 174.600 -0.107 0.000 1.004 52 S CA -0.116 58.079 58.200 -0.007 0.000 1.119 52 S CB 0.051 63.255 63.200 0.007 0.000 1.075 52 S HN 0.671 nan 8.310 nan 0.000 0.618 53 N N 2.758 121.290 118.700 -0.279 0.000 2.420 53 N HA 0.223 5.006 4.740 0.072 0.000 0.249 53 N C -0.606 174.683 175.510 -0.369 0.000 1.033 53 N CA -0.225 52.522 53.050 -0.505 0.000 0.944 53 N CB 1.338 39.087 38.487 -1.229 0.000 1.113 53 N HN 0.381 nan 8.380 nan 0.000 0.502 54 R N 2.282 122.718 120.500 -0.105 0.000 2.401 54 R HA 0.108 4.491 4.340 0.072 0.000 0.299 54 R C -0.269 176.141 176.300 0.184 0.000 1.064 54 R CA -0.325 55.810 56.100 0.058 0.000 1.000 54 R CB 0.340 30.681 30.300 0.068 0.000 0.973 54 R HN 0.315 nan 8.270 nan 0.000 0.438 55 F N 2.510 122.546 119.950 0.142 0.000 2.450 55 F HA 0.104 4.674 4.527 0.071 0.000 0.339 55 F C 0.170 176.041 175.800 0.118 0.000 1.146 55 F CA 0.163 58.292 58.000 0.216 0.000 1.267 55 F CB 0.981 40.083 39.000 0.170 0.000 1.178 55 F HN 0.469 nan 8.300 nan 0.000 0.585 56 S N 3.089 118.309 115.700 -0.800 0.000 2.563 56 S HA 0.343 4.856 4.470 0.072 0.000 0.294 56 S C 0.988 175.402 174.600 -0.311 0.000 1.279 56 S CA 0.823 58.704 58.200 -0.532 0.000 1.069 56 S CB -0.017 62.804 63.200 -0.632 0.000 0.828 56 S HN 1.284 nan 8.310 nan 0.000 0.497 57 G N 1.812 110.540 108.800 -0.119 0.000 2.241 57 G HA2 -0.257 3.746 3.960 0.072 0.000 0.244 57 G HA3 -0.257 3.746 3.960 0.072 0.000 0.244 57 G C 0.140 175.059 174.900 0.032 0.000 0.998 57 G CA -0.037 45.046 45.100 -0.029 0.000 0.621 57 G HN 0.759 nan 8.290 nan 0.000 0.519 58 V N 3.014 122.959 119.914 0.051 0.000 2.508 58 V HA 0.386 4.548 4.120 0.072 0.000 0.281 58 V C -1.277 174.901 176.094 0.140 0.000 1.041 58 V CA -1.088 61.258 62.300 0.078 0.000 1.016 58 V CB 1.101 32.965 31.823 0.070 0.000 0.984 58 V HN 0.158 nan 8.190 nan 0.000 0.478 59 P HA 0.008 nan 4.420 nan 0.000 0.265 59 P C 0.607 178.061 177.300 0.256 0.000 1.187 59 P CA -0.043 63.202 63.100 0.241 0.000 0.766 59 P CB 0.407 32.289 31.700 0.302 0.000 0.820 60 D N 3.598 124.077 120.400 0.131 0.000 2.378 60 D HA -0.163 4.520 4.640 0.072 0.000 0.222 60 D C 1.014 177.342 176.300 0.046 0.000 0.980 60 D CA 0.822 54.874 54.000 0.088 0.000 0.907 60 D CB -0.162 40.663 40.800 0.041 0.000 0.899 60 D HN 0.355 nan 8.370 nan 0.000 0.527 61 R N -0.728 119.776 120.500 0.006 0.000 2.189 61 R HA 0.040 4.423 4.340 0.072 0.000 0.223 61 R C 0.189 176.312 176.300 -0.295 0.000 1.092 61 R CA 0.407 56.400 56.100 -0.180 0.000 0.989 61 R CB -0.122 29.998 30.300 -0.299 0.000 0.876 61 R HN 0.169 nan 8.270 nan 0.000 0.457 62 F N 0.461 120.404 119.950 -0.013 0.000 2.404 62 F HA 0.234 4.804 4.527 0.071 0.000 0.339 62 F C 0.498 176.271 175.800 -0.044 0.000 1.105 62 F CA -0.540 57.441 58.000 -0.032 0.000 1.087 62 F CB 1.643 40.651 39.000 0.014 0.000 1.143 62 F HN -0.155 nan 8.300 nan 0.000 0.491 63 S N 1.061 116.806 115.700 0.075 0.000 2.537 63 S HA 0.875 5.388 4.470 0.072 0.000 0.270 63 S C -0.787 173.792 174.600 -0.035 0.000 1.142 63 S CA -0.861 57.352 58.200 0.022 0.000 0.870 63 S CB 1.562 64.757 63.200 -0.009 0.000 1.112 63 S HN 0.956 nan 8.310 nan 0.000 0.466 64 G N 0.484 109.284 108.800 -0.000 0.000 2.498 64 G HA2 0.814 4.817 3.960 0.072 0.000 0.312 64 G HA3 0.814 4.817 3.960 0.072 0.000 0.312 64 G C -0.597 174.352 174.900 0.082 0.000 1.230 64 G CA -0.407 44.708 45.100 0.025 0.000 0.968 64 G HN 1.717 nan 8.290 nan 0.000 0.481 65 S N -1.100 114.688 115.700 0.146 0.000 2.672 65 S HA 0.946 5.459 4.470 0.072 0.000 0.271 65 S C -0.036 174.683 174.600 0.198 0.000 1.171 65 S CA 0.179 58.457 58.200 0.131 0.000 0.817 65 S CB 1.464 64.693 63.200 0.049 0.000 1.150 65 S HN 2.669 nan 8.310 nan 0.000 0.478 66 G N -0.144 108.698 108.800 0.070 0.000 2.408 66 G HA2 0.467 4.470 3.960 0.072 0.000 0.682 66 G HA3 0.467 4.470 3.960 0.072 0.000 0.682 66 G C -0.586 174.196 174.900 -0.197 0.000 1.303 66 G CA 0.224 45.252 45.100 -0.120 0.000 0.966 66 G HN 2.469 nan 8.290 nan 0.000 0.560 67 S N -1.560 113.812 115.700 -0.547 0.000 2.565 67 S HA 0.859 5.372 4.470 0.072 0.000 0.274 67 S C 1.170 175.532 174.600 -0.396 0.000 1.144 67 S CA 0.707 58.727 58.200 -0.299 0.000 0.849 67 S CB 1.256 64.389 63.200 -0.111 0.000 1.103 67 S HN 3.062 nan 8.310 nan 0.000 0.455 68 G N 1.893 110.655 108.800 -0.064 0.000 3.581 68 G HA2 -0.364 3.639 3.960 0.072 0.000 0.336 68 G HA3 -0.364 3.639 3.960 0.072 0.000 0.336 68 G C 0.867 175.819 174.900 0.088 0.000 1.259 68 G CA 1.196 46.308 45.100 0.021 0.000 1.001 68 G HN 1.646 nan 8.290 nan 0.000 0.662 69 T N 0.431 114.938 114.554 -0.078 0.000 2.985 69 T HA 0.390 4.782 4.350 0.072 0.000 0.254 69 T C -0.001 174.652 174.700 -0.078 0.000 1.021 69 T CA 0.931 63.054 62.100 0.038 0.000 0.957 69 T CB 0.336 69.222 68.868 0.031 0.000 1.047 69 T HN 0.600 nan 8.240 nan 0.000 0.511 70 D N 0.333 120.431 120.400 -0.503 0.000 2.505 70 D HA 0.560 5.243 4.640 0.072 0.000 0.249 70 D C -1.317 174.462 176.300 -0.868 0.000 1.082 70 D CA -0.543 53.209 54.000 -0.412 0.000 0.839 70 D CB 0.926 41.601 40.800 -0.209 0.000 1.317 70 D HN -0.047 nan 8.370 nan 0.000 0.497 71 F N 0.776 120.808 119.950 0.136 0.000 2.613 71 F HA 0.624 5.194 4.527 0.071 0.000 0.314 71 F C -0.048 175.944 175.800 0.320 0.000 1.075 71 F CA -0.721 57.413 58.000 0.224 0.000 0.945 71 F CB 2.672 41.826 39.000 0.256 0.000 1.310 71 F HN 0.055 nan 8.300 nan 0.000 0.467 72 T N 2.487 117.311 114.554 0.451 0.000 2.952 72 T HA 0.533 4.926 4.350 0.072 0.000 0.305 72 T C -1.820 172.816 174.700 -0.106 0.000 1.064 72 T CA -0.457 61.755 62.100 0.187 0.000 1.008 72 T CB 1.901 70.802 68.868 0.055 0.000 1.078 72 T HN 0.498 nan 8.240 nan 0.000 0.459 73 L N 3.276 124.151 121.223 -0.580 0.000 2.296 73 L HA 0.706 5.089 4.340 0.072 0.000 0.286 73 L C -0.796 175.800 176.870 -0.456 0.000 1.023 73 L CA -0.168 54.150 54.840 -0.871 0.000 0.812 73 L CB 0.743 41.773 42.059 -1.716 0.000 1.223 73 L HN 0.509 nan 8.230 nan 0.000 0.421 74 K N 5.901 126.125 120.400 -0.293 0.000 2.316 74 K HA 0.648 5.011 4.320 0.072 0.000 0.251 74 K C -1.276 175.182 176.600 -0.236 0.000 0.934 74 K CA -0.492 55.660 56.287 -0.225 0.000 0.802 74 K CB 2.282 34.690 32.500 -0.153 0.000 1.171 74 K HN 0.539 nan 8.250 nan 0.000 0.426 75 I N 2.334 122.734 120.570 -0.283 0.000 2.411 75 I HA 0.043 4.256 4.170 0.072 0.000 0.284 75 I C 1.238 177.185 176.117 -0.282 0.000 1.012 75 I CA -0.359 60.699 61.300 -0.405 0.000 1.119 75 I CB 1.884 39.602 38.000 -0.469 0.000 1.261 75 I HN 0.789 nan 8.210 nan 0.000 0.448 76 S N 5.396 120.943 115.700 -0.254 0.000 2.399 76 S HA -0.098 4.415 4.470 0.072 0.000 0.231 76 S C 1.060 175.571 174.600 -0.148 0.000 1.022 76 S CA 0.746 58.846 58.200 -0.167 0.000 0.983 76 S CB 0.043 63.164 63.200 -0.132 0.000 0.803 76 S HN 0.740 nan 8.310 nan 0.000 0.480 77 R N 0.623 121.017 120.500 -0.177 0.000 2.912 77 R HA 0.400 4.783 4.340 0.072 0.000 0.278 77 R C -1.758 174.458 176.300 -0.140 0.000 1.533 77 R CA -0.347 55.675 56.100 -0.129 0.000 1.061 77 R CB 1.327 31.571 30.300 -0.094 0.000 1.313 77 R HN 0.147 nan 8.270 nan 0.000 0.443 78 V N 3.777 123.616 119.914 -0.125 0.000 2.617 78 V HA 0.023 4.186 4.120 0.072 0.000 0.304 78 V C 0.442 176.509 176.094 -0.045 0.000 1.040 78 V CA 0.729 62.972 62.300 -0.095 0.000 1.149 78 V CB 0.885 32.669 31.823 -0.065 0.000 0.914 78 V HN 0.718 nan 8.190 nan 0.000 0.487 79 E N 2.498 122.689 120.200 -0.015 0.000 2.299 79 E HA 0.594 4.987 4.350 0.072 0.000 0.265 79 E C 0.934 177.562 176.600 0.046 0.000 0.911 79 E CA -0.329 56.080 56.400 0.015 0.000 0.789 79 E CB 1.901 31.616 29.700 0.025 0.000 1.246 79 E HN 0.620 nan 8.360 nan 0.000 0.427 80 A N 1.864 124.708 122.820 0.039 0.000 1.927 80 A HA -0.277 4.086 4.320 0.072 0.000 0.220 80 A C 1.633 179.259 177.584 0.069 0.000 1.185 80 A CA 1.969 54.033 52.037 0.045 0.000 0.639 80 A CB -0.575 18.442 19.000 0.029 0.000 0.820 80 A HN 0.659 nan 8.150 nan 0.000 0.451 81 E N 0.534 120.782 120.200 0.079 0.000 2.333 81 E HA -0.118 4.275 4.350 0.072 0.000 0.198 81 E C 0.948 177.637 176.600 0.149 0.000 1.007 81 E CA 1.135 57.594 56.400 0.098 0.000 0.845 81 E CB -0.165 29.594 29.700 0.099 0.000 0.766 81 E HN 0.612 nan 8.360 nan 0.000 0.507 82 D N 0.042 120.558 120.400 0.193 0.000 2.347 82 D HA -0.005 4.678 4.640 0.072 0.000 0.213 82 D C 0.276 176.764 176.300 0.312 0.000 0.985 82 D CA 0.195 54.389 54.000 0.323 0.000 0.879 82 D CB 0.078 41.076 40.800 0.329 0.000 0.919 82 D HN 0.215 nan 8.370 nan 0.000 0.526 83 L N 0.644 121.982 121.223 0.192 0.000 2.453 83 L HA 0.369 4.752 4.340 0.072 0.000 0.272 83 L C 1.272 178.222 176.870 0.134 0.000 1.182 83 L CA 0.295 55.238 54.840 0.172 0.000 0.858 83 L CB 0.607 42.731 42.059 0.107 0.000 1.120 83 L HN 0.080 nan 8.230 nan 0.000 0.474 84 G N 2.169 111.056 108.800 0.146 0.000 2.350 84 G HA2 0.204 4.207 3.960 0.072 0.000 0.276 84 G HA3 0.204 4.207 3.960 0.072 0.000 0.276 84 G C -1.756 173.160 174.900 0.027 0.000 1.313 84 G CA -0.809 44.314 45.100 0.039 0.000 0.903 84 G HN 0.297 nan 8.290 nan 0.000 0.490 85 V N 0.860 120.710 119.914 -0.108 0.000 2.370 85 V HA 0.565 4.728 4.120 0.072 0.000 0.283 85 V C -1.000 174.896 176.094 -0.331 0.000 1.023 85 V CA -0.558 61.631 62.300 -0.185 0.000 0.857 85 V CB 0.899 32.543 31.823 -0.297 0.000 0.985 85 V HN 0.537 nan 8.190 nan 0.000 0.443 86 Y N 4.601 124.805 120.300 -0.159 0.000 2.328 86 Y HA 0.630 5.222 4.550 0.071 0.000 0.337 86 Y C -0.220 175.678 175.900 -0.004 0.000 1.008 86 Y CA -0.628 57.502 58.100 0.049 0.000 1.129 86 Y CB 1.221 39.791 38.460 0.182 0.000 1.185 86 Y HN 0.499 nan 8.280 nan 0.000 0.476 87 F N 2.373 122.594 119.950 0.452 0.000 2.495 87 F HA 0.565 5.134 4.527 0.071 0.000 0.327 87 F C -0.062 175.938 175.800 0.334 0.000 1.103 87 F CA -1.071 57.150 58.000 0.368 0.000 0.949 87 F CB 1.234 40.403 39.000 0.282 0.000 1.142 87 F HN 0.510 nan 8.300 nan 0.000 0.457 88 c N 0.825 119.562 118.600 0.228 0.000 2.365 88 c HA 0.930 5.543 4.570 0.072 0.000 0.349 88 c C -0.030 174.034 174.090 -0.042 0.000 1.191 88 c CA -0.856 55.257 56.329 -0.361 0.000 2.114 88 c CB 0.733 42.641 42.510 -1.004 0.000 2.367 88 c HN 0.913 nan 8.230 nan 0.000 0.530 89 S N 1.477 117.075 115.700 -0.171 0.000 2.546 89 S HA 0.747 5.260 4.470 0.072 0.000 0.274 89 S C -1.333 173.099 174.600 -0.280 0.000 1.121 89 S CA -0.465 57.546 58.200 -0.316 0.000 0.887 89 S CB 1.777 64.665 63.200 -0.519 0.000 1.094 89 S HN 1.206 nan 8.310 nan 0.000 0.474 90 Q N 0.860 120.474 119.800 -0.310 0.000 2.365 90 Q HA 0.779 5.162 4.340 0.072 0.000 0.269 90 Q C -0.501 175.409 176.000 -0.152 0.000 1.061 90 Q CA -0.588 55.090 55.803 -0.208 0.000 0.816 90 Q CB 1.857 30.491 28.738 -0.175 0.000 1.325 90 Q HN 0.770 nan 8.270 nan 0.000 0.446 91 S N 0.185 115.856 115.700 -0.047 0.000 3.021 91 S HA 0.195 4.708 4.470 0.072 0.000 0.252 91 S C 0.231 174.740 174.600 -0.152 0.000 0.996 91 S CA -0.185 57.959 58.200 -0.093 0.000 1.084 91 S CB 0.291 63.448 63.200 -0.073 0.000 1.021 91 S HN 0.603 nan 8.310 nan 0.000 0.566 92 T N 1.617 116.104 114.554 -0.112 0.000 2.814 92 T HA 0.079 4.472 4.350 0.072 0.000 0.254 92 T C 0.112 174.602 174.700 -0.350 0.000 1.037 92 T CA 0.873 62.859 62.100 -0.190 0.000 1.143 92 T CB -0.185 68.492 68.868 -0.319 0.000 0.866 92 T HN 0.541 nan 8.240 nan 0.000 0.431 93 H N 1.811 120.875 119.070 -0.010 0.000 2.690 93 H HA 0.536 5.134 4.556 0.071 0.000 0.280 93 H C -0.559 174.741 175.328 -0.046 0.000 1.138 93 H CA -0.525 55.511 56.048 -0.020 0.000 1.241 93 H CB 0.167 29.925 29.762 -0.007 0.000 1.394 93 H HN 0.147 nan 8.280 nan 0.000 0.489 94 V N 1.934 121.861 119.914 0.023 0.000 2.733 94 V HA 0.502 4.665 4.120 0.072 0.000 0.306 94 V C -2.190 173.893 176.094 -0.019 0.000 1.084 94 V CA -1.663 60.625 62.300 -0.020 0.000 0.905 94 V CB 2.191 33.969 31.823 -0.075 0.000 1.010 94 V HN 0.478 nan 8.190 nan 0.000 0.424 95 P HA 0.505 nan 4.420 nan 0.000 0.274 95 P C -0.780 176.492 177.300 -0.046 0.000 1.237 95 P CA -0.436 62.649 63.100 -0.025 0.000 0.793 95 P CB 1.311 33.004 31.700 -0.012 0.000 0.977 96 L N 1.551 122.729 121.223 -0.075 0.000 2.426 96 L HA 0.330 4.713 4.340 0.072 0.000 0.271 96 L C 1.245 178.017 176.870 -0.163 0.000 1.169 96 L CA 0.857 55.603 54.840 -0.158 0.000 0.836 96 L CB 0.420 42.357 42.059 -0.203 0.000 1.112 96 L HN 0.677 nan 8.230 nan 0.000 0.465 97 T N -0.912 113.484 114.554 -0.263 0.000 2.906 97 T HA 0.781 5.174 4.350 0.072 0.000 0.295 97 T C -0.639 173.851 174.700 -0.350 0.000 1.061 97 T CA -0.703 61.301 62.100 -0.159 0.000 1.000 97 T CB 1.275 70.115 68.868 -0.046 0.000 1.103 97 T HN 0.086 nan 8.240 nan 0.000 0.486 98 F N -0.210 119.704 119.950 -0.059 0.000 2.593 98 F HA 0.747 5.318 4.527 0.072 0.000 0.320 98 F C 1.045 176.865 175.800 0.033 0.000 1.060 98 F CA -0.826 57.149 58.000 -0.042 0.000 0.940 98 F CB 1.751 40.663 39.000 -0.146 0.000 1.268 98 F HN 1.023 nan 8.300 nan 0.000 0.475 99 G N -0.154 108.835 108.800 0.314 0.000 2.599 99 G HA2 0.433 4.436 3.960 0.072 0.000 0.264 99 G HA3 0.433 4.436 3.960 0.072 0.000 0.264 99 G C 0.547 175.672 174.900 0.374 0.000 1.200 99 G CA -0.167 45.090 45.100 0.262 0.000 0.896 99 G HN 0.907 nan 8.290 nan 0.000 0.536 100 A N -0.697 122.285 122.820 0.270 0.000 2.209 100 A HA 0.502 4.865 4.320 0.072 0.000 0.212 100 A C 1.518 179.272 177.584 0.284 0.000 1.158 100 A CA 1.438 53.638 52.037 0.273 0.000 0.742 100 A CB -0.968 18.123 19.000 0.153 0.000 0.790 100 A HN 2.572 nan 8.150 nan 0.000 0.472 101 G N -2.467 106.450 108.800 0.196 0.000 2.692 101 G HA2 0.083 4.085 3.960 0.072 0.000 0.686 101 G HA3 0.083 4.085 3.960 0.072 0.000 0.686 101 G C -0.477 174.376 174.900 -0.078 0.000 1.243 101 G CA -0.344 44.620 45.100 -0.227 0.000 0.782 101 G HN 0.670 nan 8.290 nan 0.000 0.625 102 T N 2.351 116.875 114.554 -0.051 0.000 2.847 102 T HA 0.512 4.905 4.350 0.072 0.000 0.291 102 T C 0.167 174.908 174.700 0.068 0.000 0.998 102 T CA -0.672 61.457 62.100 0.048 0.000 0.967 102 T CB 1.170 70.109 68.868 0.119 0.000 0.954 102 T HN 0.624 nan 8.240 nan 0.000 0.441 103 K N 2.655 123.082 120.400 0.045 0.000 2.285 103 K HA 0.385 4.748 4.320 0.072 0.000 0.286 103 K C -0.501 176.169 176.600 0.118 0.000 1.072 103 K CA -0.797 55.538 56.287 0.078 0.000 0.913 103 K CB 0.888 33.419 32.500 0.051 0.000 1.067 103 K HN 0.280 nan 8.250 nan 0.000 0.479 104 L N 3.769 125.103 121.223 0.185 0.000 2.281 104 L HA 0.179 4.562 4.340 0.072 0.000 0.285 104 L C -0.451 176.506 176.870 0.145 0.000 1.074 104 L CA 0.664 55.595 54.840 0.152 0.000 0.817 104 L CB 0.293 42.477 42.059 0.209 0.000 1.168 104 L HN 0.634 nan 8.230 nan 0.000 0.434 105 E N 3.917 124.194 120.200 0.130 0.000 2.431 105 E HA 0.528 4.921 4.350 0.072 0.000 0.268 105 E C -1.322 175.359 176.600 0.135 0.000 0.953 105 E CA -1.055 55.436 56.400 0.152 0.000 0.810 105 E CB 1.729 31.565 29.700 0.226 0.000 1.369 105 E HN 0.426 nan 8.360 nan 0.000 0.440 106 L N 1.181 122.485 121.223 0.135 0.000 2.343 106 L HA 0.442 4.825 4.340 0.072 0.000 0.275 106 L C 0.039 176.977 176.870 0.114 0.000 1.056 106 L CA -0.663 54.227 54.840 0.084 0.000 0.804 106 L CB 0.988 43.057 42.059 0.016 0.000 1.203 106 L HN 0.248 nan 8.230 nan 0.000 0.440 107 K N 2.124 122.548 120.400 0.041 0.000 2.087 107 K HA 0.685 5.048 4.320 0.072 0.000 0.255 107 K C -0.686 175.757 176.600 -0.262 0.000 0.988 107 K CA -0.667 55.611 56.287 -0.016 0.000 0.915 107 K CB 1.815 34.342 32.500 0.046 0.000 1.043 107 K HN 0.598 nan 8.250 nan 0.000 0.457 108 R N -0.928 119.229 120.500 -0.572 0.000 2.741 108 R HA 0.538 4.921 4.340 0.072 0.000 0.274 108 R C -1.514 174.531 176.300 -0.426 0.000 1.029 108 R CA -1.067 54.740 56.100 -0.488 0.000 0.880 108 R CB 0.503 30.483 30.300 -0.533 0.000 1.264 108 R HN 0.541 nan 8.270 nan 0.000 0.465 109 A N 0.985 123.687 122.820 -0.196 0.000 2.425 109 A HA 0.246 4.609 4.320 0.072 0.000 0.242 109 A C -0.543 177.093 177.584 0.087 0.000 1.077 109 A CA -0.070 51.948 52.037 -0.031 0.000 0.781 109 A CB -0.129 18.869 19.000 -0.003 0.000 1.020 109 A HN 0.625 nan 8.150 nan 0.000 0.494 110 D N 0.167 120.699 120.400 0.219 0.000 2.400 110 D HA 0.450 5.133 4.640 0.072 0.000 0.238 110 D C 0.099 176.565 176.300 0.277 0.000 1.157 110 D CA 1.566 55.778 54.000 0.352 0.000 0.889 110 D CB 0.845 41.801 40.800 0.260 0.000 1.199 110 D HN 0.788 nan 8.370 nan 0.000 0.436 111 A N 0.799 123.828 122.820 0.348 0.000 2.437 111 A HA 0.660 5.023 4.320 0.072 0.000 0.293 111 A C -0.521 177.192 177.584 0.215 0.000 1.038 111 A CA -0.653 51.528 52.037 0.241 0.000 0.708 111 A CB 1.314 20.442 19.000 0.212 0.000 1.251 111 A HN 0.546 nan 8.150 nan 0.000 0.409 112 A N 3.947 126.852 122.820 0.141 0.000 2.407 112 A HA 0.717 5.080 4.320 0.072 0.000 0.248 112 A C -2.175 175.431 177.584 0.036 0.000 1.082 112 A CA -1.173 50.902 52.037 0.064 0.000 0.785 112 A CB -0.282 18.762 19.000 0.074 0.000 1.020 112 A HN 0.602 nan 8.150 nan 0.000 0.489 113 P HA 0.215 nan 4.420 nan 0.000 0.278 113 P C -0.546 176.792 177.300 0.063 0.000 1.238 113 P CA -0.024 63.115 63.100 0.065 0.000 0.794 113 P CB 0.848 32.488 31.700 -0.100 0.000 0.955 114 T N 1.981 116.601 114.554 0.110 0.000 2.733 114 T HA 0.294 4.687 4.350 0.072 0.000 0.294 114 T C 0.103 174.866 174.700 0.105 0.000 0.956 114 T CA -0.276 61.876 62.100 0.086 0.000 0.987 114 T CB 0.240 69.159 68.868 0.086 0.000 0.920 114 T HN 0.091 nan 8.240 nan 0.000 0.470 115 V N 3.700 123.653 119.914 0.065 0.000 2.427 115 V HA 0.586 4.749 4.120 0.072 0.000 0.286 115 V C 0.120 176.249 176.094 0.058 0.000 1.034 115 V CA -0.642 61.694 62.300 0.060 0.000 0.893 115 V CB 1.629 33.446 31.823 -0.010 0.000 0.982 115 V HN 0.906 nan 8.190 nan 0.000 0.452 116 S N 4.914 120.682 115.700 0.113 0.000 2.571 116 S HA 0.672 5.185 4.470 0.072 0.000 0.284 116 S C -0.642 173.928 174.600 -0.051 0.000 1.128 116 S CA -0.391 57.825 58.200 0.028 0.000 0.970 116 S CB 1.870 65.199 63.200 0.215 0.000 1.039 116 S HN 0.703 nan 8.310 nan 0.000 0.485 117 I N 2.734 123.130 120.570 -0.290 0.000 2.562 117 I HA 0.717 4.930 4.170 0.072 0.000 0.301 117 I C -1.869 173.932 176.117 -0.526 0.000 1.003 117 I CA -1.016 60.190 61.300 -0.157 0.000 1.127 117 I CB 0.946 38.988 38.000 0.070 0.000 1.304 117 I HN 0.555 nan 8.210 nan 0.000 0.446 118 F N 6.924 126.883 119.950 0.015 0.000 2.561 118 F HA 0.552 5.073 4.527 -0.010 0.000 0.313 118 F C -2.283 173.394 175.800 -0.206 0.000 1.126 118 F CA -1.968 55.961 58.000 -0.118 0.000 0.918 118 F CB 1.610 40.566 39.000 -0.073 0.000 1.199 118 F HN 0.259 nan 8.300 nan 0.000 0.444 119 P HA 0.299 nan 4.420 nan 0.000 0.276 119 P C -2.759 174.413 177.300 -0.213 0.000 1.261 119 P CA -1.692 61.167 63.100 -0.402 0.000 0.800 119 P CB 0.430 31.723 31.700 -0.678 0.000 1.066 120 P HA 0.042 nan 4.420 nan 0.000 0.269 120 P C 0.207 177.397 177.300 -0.184 0.000 1.209 120 P CA 0.289 63.195 63.100 -0.322 0.000 0.776 120 P CB 0.159 31.500 31.700 -0.599 0.000 0.876 121 S N 0.440 116.062 115.700 -0.129 0.000 2.652 121 S HA 0.192 4.705 4.470 0.072 0.000 0.270 121 S C 1.185 175.749 174.600 -0.059 0.000 1.243 121 S CA -0.297 57.858 58.200 -0.075 0.000 0.999 121 S CB 0.698 63.862 63.200 -0.060 0.000 0.973 121 S HN 0.301 nan 8.310 nan 0.000 0.544 122 S N 1.348 117.030 115.700 -0.030 0.000 2.368 122 S HA -0.121 4.392 4.470 0.072 0.000 0.225 122 S C 1.684 176.273 174.600 -0.019 0.000 1.030 122 S CA 1.675 59.867 58.200 -0.013 0.000 0.999 122 S CB -0.610 62.589 63.200 -0.002 0.000 0.844 122 S HN 0.847 nan 8.310 nan 0.000 0.459 123 E N 1.381 121.567 120.200 -0.025 0.000 2.051 123 E HA -0.185 4.208 4.350 0.072 0.000 0.192 123 E C 2.190 178.770 176.600 -0.033 0.000 0.991 123 E CA 1.134 57.519 56.400 -0.025 0.000 0.799 123 E CB -0.217 29.467 29.700 -0.025 0.000 0.748 123 E HN 0.578 nan 8.360 nan 0.000 0.449 124 Q N 0.421 120.192 119.800 -0.049 0.000 2.079 124 Q HA -0.137 4.246 4.340 0.072 0.000 0.200 124 Q C 2.105 178.072 176.000 -0.055 0.000 0.974 124 Q CA 0.997 56.764 55.803 -0.060 0.000 0.840 124 Q CB -0.055 28.630 28.738 -0.088 0.000 0.898 124 Q HN 0.298 nan 8.270 nan 0.000 0.430 125 L N 0.159 121.349 121.223 -0.055 0.000 2.079 125 L HA -0.179 4.203 4.340 0.072 0.000 0.210 125 L C 2.373 179.239 176.870 -0.007 0.000 1.081 125 L CA 1.491 56.313 54.840 -0.030 0.000 0.752 125 L CB -0.472 41.583 42.059 -0.007 0.000 0.896 125 L HN 0.266 nan 8.230 nan 0.000 0.433 126 T N -1.128 113.420 114.554 -0.009 0.000 2.881 126 T HA -0.129 4.264 4.350 0.072 0.000 0.270 126 T C 1.924 176.621 174.700 -0.006 0.000 1.068 126 T CA 1.466 63.564 62.100 -0.003 0.000 1.131 126 T CB -0.163 68.703 68.868 -0.004 0.000 0.871 126 T HN 0.529 nan 8.240 nan 0.000 0.479 127 S N 0.062 115.754 115.700 -0.014 0.000 2.593 127 S HA 0.379 4.892 4.470 0.072 0.000 0.217 127 S C 1.781 176.374 174.600 -0.013 0.000 0.966 127 S CA 0.507 58.699 58.200 -0.015 0.000 0.914 127 S CB -0.042 63.145 63.200 -0.021 0.000 0.776 127 S HN 0.654 nan 8.310 nan 0.000 0.523 128 G N -0.166 108.628 108.800 -0.010 0.000 2.175 128 G HA2 -0.044 3.959 3.960 0.072 0.000 0.244 128 G HA3 -0.044 3.959 3.960 0.072 0.000 0.244 128 G C 0.295 175.187 174.900 -0.012 0.000 0.982 128 G CA -0.273 44.825 45.100 -0.003 0.000 0.641 128 G HN 1.113 nan 8.290 nan 0.000 0.527 129 G N -0.901 107.879 108.800 -0.033 0.000 2.489 129 G HA2 0.872 4.875 3.960 0.072 0.000 0.327 129 G HA3 0.872 4.875 3.960 0.072 0.000 0.327 129 G C -0.351 174.489 174.900 -0.100 0.000 1.189 129 G CA -0.126 44.940 45.100 -0.056 0.000 0.962 129 G HN 1.675 nan 8.290 nan 0.000 0.486 130 A N 0.580 123.316 122.820 -0.140 0.000 2.684 130 A HA 0.667 5.029 4.320 0.072 0.000 0.289 130 A C -0.338 177.074 177.584 -0.287 0.000 1.139 130 A CA -0.429 51.443 52.037 -0.276 0.000 0.793 130 A CB 0.932 19.736 19.000 -0.327 0.000 1.334 130 A HN 0.674 nan 8.150 nan 0.000 0.408 131 S N 0.896 116.434 115.700 -0.270 0.000 2.437 131 S HA 0.588 5.101 4.470 0.072 0.000 0.305 131 S C -0.080 174.369 174.600 -0.252 0.000 1.109 131 S CA -0.478 57.575 58.200 -0.244 0.000 1.099 131 S CB 1.475 64.567 63.200 -0.180 0.000 1.004 131 S HN 0.615 nan 8.310 nan 0.000 0.475 132 V N 4.143 123.899 119.914 -0.263 0.000 2.398 132 V HA 0.472 4.635 4.120 0.072 0.000 0.286 132 V C -0.182 175.904 176.094 -0.013 0.000 1.026 132 V CA -0.615 61.623 62.300 -0.104 0.000 0.868 132 V CB 1.428 33.219 31.823 -0.052 0.000 0.982 132 V HN 0.659 nan 8.190 nan 0.000 0.443 133 V N 3.766 123.762 119.914 0.137 0.000 2.581 133 V HA 0.526 4.689 4.120 0.072 0.000 0.303 133 V C -0.262 175.957 176.094 0.208 0.000 1.041 133 V CA -0.494 61.853 62.300 0.079 0.000 0.907 133 V CB 1.870 33.563 31.823 -0.217 0.000 0.994 133 V HN 1.002 nan 8.190 nan 0.000 0.442 134 c N 5.607 124.253 118.600 0.077 0.000 2.431 134 c HA 0.760 5.373 4.570 0.072 0.000 0.321 134 c C -1.037 172.970 174.090 -0.138 0.000 1.202 134 c CA -0.639 55.691 56.329 0.003 0.000 1.398 134 c CB 0.172 42.617 42.510 -0.108 0.000 2.047 134 c HN 0.688 nan 8.230 nan 0.000 0.465 135 F N 5.564 125.640 119.950 0.210 0.000 2.443 135 F HA 0.709 5.268 4.527 0.052 0.000 0.335 135 F C -0.125 175.747 175.800 0.119 0.000 1.104 135 F CA -0.920 57.175 58.000 0.157 0.000 1.013 135 F CB 1.507 40.620 39.000 0.188 0.000 1.136 135 F HN 0.239 nan 8.300 nan 0.000 0.470 136 L N 4.734 126.154 121.223 0.329 0.000 2.366 136 L HA 0.414 4.797 4.340 0.072 0.000 0.266 136 L C -0.648 176.482 176.870 0.432 0.000 1.010 136 L CA -0.494 54.498 54.840 0.254 0.000 0.879 136 L CB 0.383 42.502 42.059 0.100 0.000 1.228 136 L HN 0.439 nan 8.230 nan 0.000 0.439 137 N N 1.747 120.645 118.700 0.331 0.000 2.430 137 N HA 0.355 5.138 4.740 0.072 0.000 0.298 137 N C -0.102 175.536 175.510 0.212 0.000 1.130 137 N CA -0.802 52.397 53.050 0.248 0.000 0.894 137 N CB 1.029 39.588 38.487 0.120 0.000 1.209 137 N HN 0.356 nan 8.380 nan 0.000 0.503 138 N N -0.444 118.290 118.700 0.056 0.000 2.705 138 N HA -0.216 4.567 4.740 0.072 0.000 0.255 138 N C -1.245 174.316 175.510 0.086 0.000 1.008 138 N CA 0.649 53.701 53.050 0.003 0.000 0.742 138 N CB -1.555 36.948 38.487 0.027 0.000 0.906 138 N HN 0.470 nan 8.380 nan 0.000 0.541 139 F N -2.100 117.911 119.950 0.101 0.000 2.541 139 F HA 0.836 5.404 4.527 0.068 0.000 0.331 139 F C -0.168 175.799 175.800 0.279 0.000 1.057 139 F CA -1.451 56.577 58.000 0.047 0.000 0.975 139 F CB 1.252 40.102 39.000 -0.250 0.000 1.246 139 F HN 0.015 nan 8.300 nan 0.000 0.484 140 Y N 2.039 122.594 120.300 0.426 0.000 2.480 140 Y HA 0.458 5.050 4.550 0.070 0.000 0.329 140 Y C -2.897 173.313 175.900 0.517 0.000 1.127 140 Y CA -2.303 56.067 58.100 0.450 0.000 1.037 140 Y CB 2.398 41.022 38.460 0.274 0.000 1.320 140 Y HN 0.531 nan 8.280 nan 0.000 0.446 141 P HA 0.059 nan 4.420 nan 0.000 0.274 141 P C -0.274 176.922 177.300 -0.173 0.000 1.260 141 P CA -0.041 62.552 63.100 -0.846 0.000 0.793 141 P CB 0.962 32.315 31.700 -0.579 0.000 1.048 142 K N -0.379 119.712 120.400 -0.516 0.000 2.283 142 K HA -0.090 4.273 4.320 0.072 0.000 0.202 142 K C -0.404 176.189 176.600 -0.012 0.000 1.048 142 K CA 0.949 56.926 56.287 -0.518 0.000 0.948 142 K CB -0.802 30.941 32.500 -1.261 0.000 0.742 142 K HN 0.314 nan 8.250 nan 0.000 0.458 143 D N 1.549 121.908 120.400 -0.068 0.000 2.383 143 D HA 0.320 5.002 4.640 0.072 0.000 0.252 143 D C -0.460 175.864 176.300 0.040 0.000 1.166 143 D CA 0.244 54.217 54.000 -0.045 0.000 0.879 143 D CB 0.986 41.716 40.800 -0.117 0.000 1.164 143 D HN 0.243 nan 8.370 nan 0.000 0.462 144 I N 1.344 121.938 120.570 0.040 0.000 2.947 144 I HA 0.298 4.511 4.170 0.072 0.000 0.301 144 I C -1.837 174.304 176.117 0.038 0.000 1.453 144 I CA -0.761 60.537 61.300 -0.004 0.000 0.984 144 I CB 1.875 39.722 38.000 -0.256 0.000 1.333 144 I HN 0.271 nan 8.210 nan 0.000 0.475 145 N N 4.101 122.803 118.700 0.004 0.000 2.225 145 N HA 0.547 5.330 4.740 0.072 0.000 0.298 145 N C -1.723 173.784 175.510 -0.006 0.000 1.076 145 N CA -0.333 52.738 53.050 0.035 0.000 0.792 145 N CB 3.100 41.599 38.487 0.020 0.000 1.498 145 N HN 0.310 nan 8.380 nan 0.000 0.474 146 V N 1.145 121.069 119.914 0.017 0.000 2.680 146 V HA 0.551 4.714 4.120 0.072 0.000 0.309 146 V C -0.850 175.217 176.094 -0.045 0.000 1.052 146 V CA -0.544 61.718 62.300 -0.064 0.000 0.908 146 V CB 1.897 33.674 31.823 -0.078 0.000 1.001 146 V HN 0.623 nan 8.190 nan 0.000 0.431 147 K N 5.337 125.655 120.400 -0.136 0.000 2.443 147 K HA 0.453 4.816 4.320 0.072 0.000 0.252 147 K C -1.967 174.545 176.600 -0.148 0.000 0.933 147 K CA -0.603 55.650 56.287 -0.056 0.000 0.792 147 K CB 1.580 34.062 32.500 -0.031 0.000 1.185 147 K HN 0.702 nan 8.250 nan 0.000 0.425 148 W N 3.002 124.303 121.300 0.001 0.000 2.512 148 W HA 0.457 5.154 4.660 0.062 0.000 0.335 148 W C -0.289 176.218 176.519 -0.021 0.000 1.088 148 W CA -0.504 56.842 57.345 0.002 0.000 1.236 148 W CB 1.555 31.026 29.460 0.017 0.000 1.307 148 W HN 0.269 nan 8.180 nan 0.000 0.567 149 K N 3.334 123.867 120.400 0.222 0.000 2.482 149 K HA 0.563 4.926 4.320 0.072 0.000 0.251 149 K C -1.192 175.413 176.600 0.008 0.000 0.936 149 K CA -0.822 55.506 56.287 0.069 0.000 0.791 149 K CB 2.273 34.770 32.500 -0.004 0.000 1.213 149 K HN 0.340 nan 8.250 nan 0.000 0.428 150 I N 2.645 123.149 120.570 -0.109 0.000 2.389 150 I HA 0.120 4.333 4.170 0.072 0.000 0.288 150 I C -0.493 175.437 176.117 -0.312 0.000 0.999 150 I CA -0.431 60.676 61.300 -0.321 0.000 1.129 150 I CB 1.557 39.326 38.000 -0.384 0.000 1.288 150 I HN 0.686 nan 8.210 nan 0.000 0.444 151 D N 5.363 125.562 120.400 -0.334 0.000 2.751 151 D HA -0.200 4.483 4.640 0.072 0.000 0.233 151 D C 1.133 177.356 176.300 -0.130 0.000 1.149 151 D CA 1.733 55.612 54.000 -0.201 0.000 0.682 151 D CB -0.854 39.871 40.800 -0.124 0.000 1.068 151 D HN 1.141 nan 8.370 nan 0.000 0.429 152 G N -1.838 106.889 108.800 -0.122 0.000 2.253 152 G HA2 -0.299 3.704 3.960 0.072 0.000 0.251 152 G HA3 -0.299 3.704 3.960 0.072 0.000 0.251 152 G C 0.434 175.297 174.900 -0.061 0.000 0.998 152 G CA 0.454 45.507 45.100 -0.078 0.000 0.621 152 G HN 0.583 nan 8.290 nan 0.000 0.524 153 S N 1.049 116.705 115.700 -0.073 0.000 2.508 153 S HA 0.501 5.014 4.470 0.072 0.000 0.284 153 S C 0.139 174.719 174.600 -0.035 0.000 1.192 153 S CA -0.602 57.566 58.200 -0.052 0.000 1.070 153 S CB 1.837 65.001 63.200 -0.059 0.000 1.004 153 S HN 0.417 nan 8.310 nan 0.000 0.493 154 E N 1.315 121.510 120.200 -0.010 0.000 2.502 154 E HA 0.013 4.406 4.350 0.072 0.000 0.261 154 E C 0.011 176.626 176.600 0.024 0.000 0.974 154 E CA 0.365 56.778 56.400 0.021 0.000 0.936 154 E CB 0.407 30.120 29.700 0.022 0.000 0.926 154 E HN 0.237 nan 8.360 nan 0.000 0.459 155 R N 2.569 123.111 120.500 0.069 0.000 2.451 155 R HA 0.069 4.452 4.340 0.072 0.000 0.307 155 R C 0.051 176.398 176.300 0.079 0.000 0.965 155 R CA -0.154 55.976 56.100 0.051 0.000 0.865 155 R CB 0.927 31.253 30.300 0.043 0.000 1.174 155 R HN 0.566 nan 8.270 nan 0.000 0.455 156 Q N 2.894 122.721 119.800 0.045 0.000 2.394 156 Q HA 0.230 4.613 4.340 0.072 0.000 0.218 156 Q C -0.436 175.577 176.000 0.021 0.000 0.907 156 Q CA 0.104 55.938 55.803 0.052 0.000 0.919 156 Q CB 0.428 29.194 28.738 0.046 0.000 1.051 156 Q HN 0.673 nan 8.270 nan 0.000 0.538 157 N N 0.097 118.797 118.700 -0.000 0.000 2.513 157 N HA 0.134 4.917 4.740 0.072 0.000 0.268 157 N C 0.202 175.681 175.510 -0.052 0.000 1.180 157 N CA 0.800 53.840 53.050 -0.016 0.000 0.948 157 N CB 0.856 39.337 38.487 -0.011 0.000 1.083 157 N HN 0.466 nan 8.380 nan 0.000 0.455 158 G N 0.507 109.274 108.800 -0.055 0.000 2.159 158 G HA2 -0.252 3.751 3.960 0.072 0.000 0.256 158 G HA3 -0.252 3.751 3.960 0.072 0.000 0.256 158 G C -0.085 174.727 174.900 -0.146 0.000 0.977 158 G CA -0.233 44.811 45.100 -0.093 0.000 0.652 158 G HN 0.448 nan 8.290 nan 0.000 0.531 159 V N 1.457 121.302 119.914 -0.115 0.000 2.407 159 V HA 0.693 4.856 4.120 0.072 0.000 0.278 159 V C 0.564 176.632 176.094 -0.043 0.000 1.037 159 V CA -0.444 61.781 62.300 -0.124 0.000 0.900 159 V CB 1.665 33.468 31.823 -0.033 0.000 0.983 159 V HN 0.296 nan 8.190 nan 0.000 0.459 160 L N 5.242 126.431 121.223 -0.058 0.000 2.385 160 L HA 0.565 4.948 4.340 0.072 0.000 0.273 160 L C -0.398 176.425 176.870 -0.078 0.000 0.990 160 L CA -0.382 54.434 54.840 -0.040 0.000 0.821 160 L CB 2.091 44.121 42.059 -0.048 0.000 1.279 160 L HN 0.671 nan 8.230 nan 0.000 0.412 161 N N 1.018 119.632 118.700 -0.142 0.000 2.335 161 N HA 0.642 5.425 4.740 0.072 0.000 0.304 161 N C -1.222 173.913 175.510 -0.625 0.000 1.135 161 N CA -0.573 52.216 53.050 -0.436 0.000 0.817 161 N CB 2.272 40.368 38.487 -0.650 0.000 1.294 161 N HN 0.358 nan 8.380 nan 0.000 0.497 162 S N 0.425 115.658 115.700 -0.778 0.000 2.536 162 S HA 0.538 5.051 4.470 0.072 0.000 0.271 162 S C -1.969 172.348 174.600 -0.472 0.000 1.134 162 S CA -0.663 57.274 58.200 -0.438 0.000 0.897 162 S CB 0.764 63.899 63.200 -0.108 0.000 1.094 162 S HN 0.490 nan 8.310 nan 0.000 0.473 163 W N 2.942 124.326 121.300 0.140 0.000 2.785 163 W HA 0.361 5.067 4.660 0.077 0.000 0.333 163 W C 0.249 176.849 176.519 0.134 0.000 1.062 163 W CA -0.818 56.624 57.345 0.162 0.000 1.233 163 W CB 1.582 31.141 29.460 0.165 0.000 1.413 163 W HN 0.770 nan 8.180 nan 0.000 0.489 164 T N -1.222 113.529 114.554 0.328 0.000 2.874 164 T HA 0.232 4.625 4.350 0.072 0.000 0.281 164 T C -0.002 174.834 174.700 0.227 0.000 0.994 164 T CA -0.553 61.669 62.100 0.204 0.000 1.015 164 T CB 1.633 70.563 68.868 0.103 0.000 1.028 164 T HN 0.141 nan 8.240 nan 0.000 0.523 165 D N 0.597 121.082 120.400 0.142 0.000 2.377 165 D HA 0.128 4.810 4.640 0.072 0.000 0.245 165 D C 0.369 176.667 176.300 -0.004 0.000 1.196 165 D CA -0.318 53.761 54.000 0.131 0.000 0.962 165 D CB 0.523 41.372 40.800 0.081 0.000 1.127 165 D HN 0.714 nan 8.370 nan 0.000 0.471 166 Q N 1.070 120.799 119.800 -0.118 0.000 2.269 166 Q HA -0.091 4.291 4.340 0.072 0.000 0.300 166 Q C -0.153 175.664 176.000 -0.305 0.000 1.070 166 Q CA 0.133 55.592 55.803 -0.575 0.000 0.957 166 Q CB 0.474 28.917 28.738 -0.492 0.000 1.131 166 Q HN 0.306 nan 8.270 nan 0.000 0.377 167 D N 2.336 122.539 120.400 -0.328 0.000 2.487 167 D HA -0.074 4.609 4.640 0.072 0.000 0.243 167 D C 0.653 176.870 176.300 -0.138 0.000 1.154 167 D CA 0.527 54.418 54.000 -0.182 0.000 0.876 167 D CB 0.885 41.586 40.800 -0.166 0.000 1.161 167 D HN 0.736 nan 8.370 nan 0.000 0.478 168 S N 3.902 119.549 115.700 -0.088 0.000 2.507 168 S HA -0.111 4.402 4.470 0.072 0.000 0.235 168 S C 1.226 175.791 174.600 -0.058 0.000 0.988 168 S CA 0.532 58.695 58.200 -0.061 0.000 0.944 168 S CB 0.234 63.411 63.200 -0.038 0.000 0.762 168 S HN 0.400 nan 8.310 nan 0.000 0.526 169 K N 1.663 122.024 120.400 -0.065 0.000 2.262 169 K HA 0.143 4.506 4.320 0.072 0.000 0.200 169 K C 0.958 177.520 176.600 -0.064 0.000 1.058 169 K CA 1.301 57.554 56.287 -0.055 0.000 0.974 169 K CB -0.472 32.000 32.500 -0.047 0.000 0.910 169 K HN 0.671 nan 8.250 nan 0.000 0.484 170 D N -1.060 119.292 120.400 -0.080 0.000 2.469 170 D HA 0.128 4.811 4.640 0.072 0.000 0.213 170 D C -0.182 176.050 176.300 -0.115 0.000 1.135 170 D CA -0.089 53.861 54.000 -0.083 0.000 0.834 170 D CB 0.558 41.319 40.800 -0.066 0.000 1.009 170 D HN -0.130 nan 8.370 nan 0.000 0.507 171 S N -0.901 114.712 115.700 -0.144 0.000 3.380 171 S HA -0.208 4.305 4.470 0.072 0.000 0.300 171 S C 0.705 175.172 174.600 -0.221 0.000 1.255 171 S CA 1.207 59.293 58.200 -0.189 0.000 0.963 171 S CB -2.475 60.623 63.200 -0.168 0.000 1.106 171 S HN 0.853 nan 8.310 nan 0.000 0.629 172 T N -1.343 113.086 114.554 -0.208 0.000 2.849 172 T HA 0.727 5.120 4.350 0.072 0.000 0.276 172 T C -0.195 174.231 174.700 -0.457 0.000 0.971 172 T CA -0.506 61.505 62.100 -0.149 0.000 0.949 172 T CB 0.865 69.691 68.868 -0.071 0.000 1.093 172 T HN 0.199 nan 8.240 nan 0.000 0.545 173 Y N -1.140 118.947 120.300 -0.354 0.000 2.602 173 Y HA 0.664 5.256 4.550 0.070 0.000 0.342 173 Y C 0.338 175.735 175.900 -0.839 0.000 1.029 173 Y CA -0.890 56.890 58.100 -0.534 0.000 1.080 173 Y CB 2.730 40.835 38.460 -0.591 0.000 1.284 173 Y HN 0.789 nan 8.280 nan 0.000 0.485 174 S N 1.908 117.471 115.700 -0.228 0.000 2.588 174 S HA 0.689 5.202 4.470 0.072 0.000 0.275 174 S C -1.455 173.338 174.600 0.320 0.000 1.130 174 S CA -0.886 57.332 58.200 0.031 0.000 0.855 174 S CB 2.096 65.323 63.200 0.045 0.000 1.116 174 S HN 0.635 nan 8.310 nan 0.000 0.472 175 M N 1.967 121.829 119.600 0.437 0.000 2.433 175 M HA 0.598 5.120 4.480 0.072 0.000 0.290 175 M C -1.553 174.857 176.300 0.183 0.000 1.173 175 M CA -0.320 55.127 55.300 0.245 0.000 0.905 175 M CB 2.111 34.887 32.600 0.294 0.000 1.692 175 M HN 0.629 nan 8.290 nan 0.000 0.462 176 S N 2.052 117.762 115.700 0.016 0.000 2.519 176 S HA 0.663 5.176 4.470 0.072 0.000 0.309 176 S C -1.420 173.119 174.600 -0.102 0.000 1.100 176 S CA -0.435 57.806 58.200 0.067 0.000 1.059 176 S CB 1.622 64.924 63.200 0.171 0.000 1.008 176 S HN 0.705 nan 8.310 nan 0.000 0.478 177 S N 3.329 119.011 115.700 -0.031 0.000 2.561 177 S HA 0.700 5.213 4.470 0.072 0.000 0.303 177 S C -1.009 173.706 174.600 0.192 0.000 1.110 177 S CA -0.366 57.890 58.200 0.094 0.000 1.034 177 S CB 1.208 64.558 63.200 0.250 0.000 1.010 177 S HN 0.731 nan 8.310 nan 0.000 0.482 178 T N 5.040 119.617 114.554 0.038 0.000 2.812 178 T HA 0.438 4.831 4.350 0.072 0.000 0.282 178 T C -1.014 173.489 174.700 -0.328 0.000 0.990 178 T CA -0.419 61.614 62.100 -0.110 0.000 0.960 178 T CB 1.103 69.894 68.868 -0.128 0.000 0.948 178 T HN 0.541 nan 8.240 nan 0.000 0.438 179 L N 4.227 125.044 121.223 -0.678 0.000 2.264 179 L HA 0.548 4.931 4.340 0.072 0.000 0.287 179 L C -0.254 176.345 176.870 -0.451 0.000 1.039 179 L CA 0.170 54.526 54.840 -0.807 0.000 0.829 179 L CB 0.611 41.785 42.059 -1.475 0.000 1.211 179 L HN 0.549 nan 8.230 nan 0.000 0.427 180 T N 6.572 120.953 114.554 -0.288 0.000 2.767 180 T HA 0.670 5.063 4.350 0.072 0.000 0.284 180 T C -0.107 174.512 174.700 -0.137 0.000 0.973 180 T CA -0.248 61.736 62.100 -0.195 0.000 0.996 180 T CB 0.806 69.589 68.868 -0.141 0.000 0.927 180 T HN 0.481 nan 8.240 nan 0.000 0.456 181 L N 1.727 122.886 121.223 -0.106 0.000 2.250 181 L HA 0.677 5.060 4.340 0.072 0.000 0.252 181 L C 0.798 177.658 176.870 -0.017 0.000 1.054 181 L CA -1.362 53.461 54.840 -0.029 0.000 0.856 181 L CB 1.913 43.998 42.059 0.045 0.000 1.443 181 L HN 0.618 nan 8.230 nan 0.000 0.427 182 T N -3.458 111.112 114.554 0.027 0.000 2.874 182 T HA 0.191 4.584 4.350 0.072 0.000 0.281 182 T C 0.738 175.478 174.700 0.066 0.000 0.994 182 T CA -0.614 61.502 62.100 0.027 0.000 1.015 182 T CB 1.583 70.472 68.868 0.034 0.000 1.028 182 T HN 0.700 nan 8.240 nan 0.000 0.523 183 K N 0.350 120.783 120.400 0.055 0.000 2.103 183 K HA -0.221 4.142 4.320 0.072 0.000 0.207 183 K C 1.705 178.390 176.600 0.142 0.000 1.048 183 K CA 1.998 58.348 56.287 0.104 0.000 0.930 183 K CB -0.458 32.082 32.500 0.067 0.000 0.716 183 K HN 0.762 nan 8.250 nan 0.000 0.444 184 D N 0.535 120.989 120.400 0.090 0.000 2.106 184 D HA -0.184 4.499 4.640 0.072 0.000 0.191 184 D C 1.539 177.893 176.300 0.090 0.000 0.997 184 D CA 1.803 55.845 54.000 0.071 0.000 0.834 184 D CB 0.095 40.923 40.800 0.046 0.000 0.956 184 D HN 0.371 nan 8.370 nan 0.000 0.448 185 E N -1.218 119.058 120.200 0.127 0.000 2.077 185 E HA -0.210 4.183 4.350 0.072 0.000 0.193 185 E C 1.952 178.733 176.600 0.302 0.000 0.989 185 E CA 0.759 57.273 56.400 0.190 0.000 0.800 185 E CB -0.309 29.505 29.700 0.191 0.000 0.746 185 E HN 0.450 nan 8.360 nan 0.000 0.452 186 Y N 2.183 122.576 120.300 0.155 0.000 2.181 186 Y HA -0.174 4.417 4.550 0.069 0.000 0.288 186 Y C 1.578 177.602 175.900 0.207 0.000 1.146 186 Y CA 1.560 59.776 58.100 0.193 0.000 1.164 186 Y CB 0.068 38.545 38.460 0.028 0.000 0.982 186 Y HN -0.040 nan 8.280 nan 0.000 0.515 187 E N -0.309 119.919 120.200 0.046 0.000 2.511 187 E HA -0.091 4.302 4.350 0.072 0.000 0.196 187 E C 1.922 178.459 176.600 -0.105 0.000 1.066 187 E CA 0.096 56.451 56.400 -0.075 0.000 0.871 187 E CB -0.006 29.700 29.700 0.010 0.000 0.863 187 E HN 0.423 nan 8.360 nan 0.000 0.520 188 R N 0.231 120.652 120.500 -0.131 0.000 2.254 188 R HA 0.039 4.422 4.340 0.072 0.000 0.195 188 R C -0.005 175.940 176.300 -0.591 0.000 0.957 188 R CA 0.451 56.345 56.100 -0.344 0.000 1.024 188 R CB 0.364 30.418 30.300 -0.410 0.000 0.952 188 R HN 0.167 nan 8.270 nan 0.000 0.484 189 H N -2.325 116.716 119.070 -0.048 0.000 2.864 189 H HA 0.302 4.900 4.556 0.070 0.000 0.354 189 H C -0.283 174.944 175.328 -0.169 0.000 1.208 189 H CA -0.848 55.119 56.048 -0.135 0.000 1.191 189 H CB 1.644 31.277 29.762 -0.215 0.000 1.889 189 H HN -0.134 nan 8.280 nan 0.000 0.574 190 N N -0.989 117.630 118.700 -0.135 0.000 2.430 190 N HA 0.020 4.803 4.740 0.072 0.000 0.235 190 N C -0.468 174.906 175.510 -0.227 0.000 1.108 190 N CA 0.176 53.159 53.050 -0.113 0.000 0.834 190 N CB 0.957 39.403 38.487 -0.069 0.000 1.430 190 N HN 0.343 nan 8.380 nan 0.000 0.463 191 S N 0.172 115.635 115.700 -0.394 0.000 2.422 191 S HA 0.382 4.894 4.470 0.072 0.000 0.298 191 S C -1.502 172.691 174.600 -0.679 0.000 1.118 191 S CA -0.414 57.547 58.200 -0.397 0.000 1.083 191 S CB -0.212 62.846 63.200 -0.237 0.000 0.971 191 S HN 0.191 nan 8.310 nan 0.000 0.478 192 Y N 2.829 122.868 120.300 -0.435 0.000 2.341 192 Y HA 0.481 5.076 4.550 0.075 0.000 0.338 192 Y C 0.599 176.374 175.900 -0.208 0.000 0.965 192 Y CA -0.603 57.294 58.100 -0.337 0.000 1.108 192 Y CB 2.305 40.425 38.460 -0.568 0.000 1.180 192 Y HN 0.492 nan 8.280 nan 0.000 0.458 193 T N 2.752 117.370 114.554 0.107 0.000 2.912 193 T HA 0.516 4.909 4.350 0.072 0.000 0.299 193 T C -1.128 173.497 174.700 -0.126 0.000 1.052 193 T CA -0.753 61.352 62.100 0.008 0.000 0.996 193 T CB 0.706 69.544 68.868 -0.049 0.000 1.070 193 T HN 0.752 nan 8.240 nan 0.000 0.465 194 c N 1.719 120.098 118.600 -0.368 0.000 2.408 194 c HA 0.858 5.471 4.570 0.072 0.000 0.321 194 c C -0.532 173.314 174.090 -0.406 0.000 1.245 194 c CA -0.900 54.970 56.329 -0.765 0.000 1.523 194 c CB 0.388 42.156 42.510 -1.237 0.000 2.178 194 c HN 0.928 nan 8.230 nan 0.000 0.488 195 E N 1.586 121.574 120.200 -0.354 0.000 2.210 195 E HA 0.653 5.046 4.350 0.072 0.000 0.266 195 E C -0.682 175.809 176.600 -0.183 0.000 0.883 195 E CA -0.428 55.850 56.400 -0.204 0.000 0.761 195 E CB 2.298 31.917 29.700 -0.135 0.000 1.156 195 E HN 0.988 nan 8.360 nan 0.000 0.412 196 A N 2.353 125.090 122.820 -0.139 0.000 2.318 196 A HA 0.566 4.929 4.320 0.072 0.000 0.324 196 A C -0.437 177.101 177.584 -0.076 0.000 1.170 196 A CA -0.554 51.409 52.037 -0.123 0.000 0.810 196 A CB 1.172 20.086 19.000 -0.143 0.000 1.198 196 A HN 0.478 nan 8.150 nan 0.000 0.484 197 T N 3.223 117.742 114.554 -0.058 0.000 2.770 197 T HA 0.539 4.932 4.350 0.072 0.000 0.283 197 T C -0.689 174.018 174.700 0.011 0.000 0.988 197 T CA -0.056 62.029 62.100 -0.024 0.000 0.957 197 T CB 0.205 69.056 68.868 -0.028 0.000 0.930 197 T HN 0.708 nan 8.240 nan 0.000 0.443 198 H N 2.125 121.136 119.070 -0.098 0.000 3.012 198 H HA 0.239 4.839 4.556 0.074 0.000 0.367 198 H C 0.729 176.027 175.328 -0.050 0.000 1.211 198 H CA -0.733 55.253 56.048 -0.102 0.000 1.139 198 H CB 1.857 31.533 29.762 -0.143 0.000 1.838 198 H HN 0.639 nan 8.280 nan 0.000 0.550 199 K N 0.629 120.734 120.400 -0.491 0.000 2.360 199 K HA -0.101 4.262 4.320 0.072 0.000 0.201 199 K C 0.917 177.468 176.600 -0.082 0.000 1.046 199 K CA 2.014 58.146 56.287 -0.258 0.000 0.940 199 K CB -0.169 32.158 32.500 -0.289 0.000 0.748 199 K HN 0.465 nan 8.250 nan 0.000 0.465 200 T N -2.242 112.352 114.554 0.067 0.000 3.160 200 T HA 0.031 4.424 4.350 0.072 0.000 0.257 200 T C 0.552 175.311 174.700 0.097 0.000 1.147 200 T CA 0.003 62.196 62.100 0.155 0.000 1.064 200 T CB 0.130 69.174 68.868 0.293 0.000 0.949 200 T HN 0.167 nan 8.240 nan 0.000 0.526 201 S N -0.882 114.857 115.700 0.065 0.000 2.543 201 S HA 0.427 4.940 4.470 0.072 0.000 0.271 201 S C 0.789 175.397 174.600 0.013 0.000 1.148 201 S CA -0.574 57.649 58.200 0.038 0.000 0.914 201 S CB 1.645 64.870 63.200 0.040 0.000 1.096 201 S HN 0.159 nan 8.310 nan 0.000 0.471 202 T N 2.374 116.932 114.554 0.006 0.000 2.812 202 T HA 0.040 4.433 4.350 0.072 0.000 0.264 202 T C 0.948 175.645 174.700 -0.006 0.000 1.042 202 T CA 1.341 63.439 62.100 -0.003 0.000 1.140 202 T CB -0.282 68.584 68.868 -0.002 0.000 0.870 202 T HN 0.798 nan 8.240 nan 0.000 0.445 203 S N 2.097 117.795 115.700 -0.004 0.000 2.608 203 S HA 0.545 5.058 4.470 0.072 0.000 0.291 203 S C -2.873 171.720 174.600 -0.011 0.000 1.146 203 S CA -1.755 56.439 58.200 -0.009 0.000 1.043 203 S CB 1.439 64.634 63.200 -0.009 0.000 1.037 203 S HN 0.069 nan 8.310 nan 0.000 0.520 204 P HA 0.283 nan 4.420 nan 0.000 0.272 204 P C -0.704 176.576 177.300 -0.034 0.000 1.223 204 P CA -0.433 62.649 63.100 -0.031 0.000 0.784 204 P CB 0.422 32.096 31.700 -0.044 0.000 0.923 205 I N 1.857 122.403 120.570 -0.041 0.000 2.396 205 I HA 0.140 4.353 4.170 0.072 0.000 0.289 205 I C 0.302 176.382 176.117 -0.063 0.000 1.056 205 I CA -0.550 60.725 61.300 -0.041 0.000 1.365 205 I CB 0.921 38.897 38.000 -0.040 0.000 1.407 205 I HN 0.014 nan 8.210 nan 0.000 0.509 206 V N 7.402 127.283 119.914 -0.054 0.000 2.513 206 V HA 0.472 4.635 4.120 0.072 0.000 0.299 206 V C 0.027 176.087 176.094 -0.056 0.000 1.035 206 V CA -0.808 61.452 62.300 -0.067 0.000 0.889 206 V CB 1.822 33.612 31.823 -0.055 0.000 0.988 206 V HN 0.588 nan 8.190 nan 0.000 0.440 207 K N 2.376 122.733 120.400 -0.071 0.000 2.427 207 K HA 0.774 5.137 4.320 0.072 0.000 0.252 207 K C -0.804 175.791 176.600 -0.008 0.000 0.931 207 K CA -0.375 55.889 56.287 -0.038 0.000 0.793 207 K CB 2.318 34.787 32.500 -0.053 0.000 1.211 207 K HN 0.717 nan 8.250 nan 0.000 0.426 208 S N 2.056 117.787 115.700 0.052 0.000 2.625 208 S HA 0.840 5.353 4.470 0.072 0.000 0.271 208 S C -1.873 172.854 174.600 0.211 0.000 1.161 208 S CA -0.737 57.511 58.200 0.081 0.000 0.820 208 S CB 0.903 64.102 63.200 -0.002 0.000 1.137 208 S HN 0.507 nan 8.310 nan 0.000 0.470 209 F N 0.465 120.476 119.950 0.101 0.000 2.713 209 F HA 0.689 5.282 4.527 0.110 0.000 0.311 209 F C -1.529 174.363 175.800 0.154 0.000 1.141 209 F CA -1.002 57.062 58.000 0.106 0.000 0.939 209 F CB 0.890 39.952 39.000 0.104 0.000 1.325 209 F HN 0.411 nan 8.300 nan 0.000 0.453 210 N N 2.070 120.953 118.700 0.304 0.000 2.417 210 N HA 0.301 5.084 4.740 0.072 0.000 0.274 210 N C 0.615 176.351 175.510 0.376 0.000 0.987 210 N CA -0.683 52.474 53.050 0.178 0.000 0.912 210 N CB 2.398 40.945 38.487 0.101 0.000 1.177 210 N HN 0.918 nan 8.380 nan 0.000 0.490 211 R N 2.748 123.455 120.500 0.344 0.000 2.112 211 R HA -0.202 4.181 4.340 0.072 0.000 0.242 211 R C 1.350 177.767 176.300 0.195 0.000 1.137 211 R CA 1.919 58.225 56.100 0.344 0.000 0.944 211 R CB -0.120 30.204 30.300 0.040 0.000 0.857 211 R HN 0.622 nan 8.270 nan 0.000 0.435 212 N N 0.561 119.323 118.700 0.105 0.000 2.585 212 N HA -0.186 4.597 4.740 0.072 0.000 0.188 212 N C 0.428 175.988 175.510 0.083 0.000 1.102 212 N CA 1.436 54.527 53.050 0.070 0.000 0.920 212 N CB -0.061 38.446 38.487 0.034 0.000 0.963 212 N HN 0.564 nan 8.380 nan 0.000 0.447 213 E N -0.843 119.429 120.200 0.119 0.000 2.452 213 E HA 0.197 4.590 4.350 0.072 0.000 0.197 213 E C -0.176 176.486 176.600 0.104 0.000 1.022 213 E CA -0.040 56.422 56.400 0.103 0.000 0.890 213 E CB 0.324 30.093 29.700 0.115 0.000 0.918 213 E HN 0.338 nan 8.360 nan 0.000 0.496 214 C N 0.000 119.383 119.300 0.138 0.000 2.653 214 C HA 0.000 4.503 4.460 0.072 0.000 0.325 214 C CA 0.000 59.083 59.018 0.108 0.000 1.963 214 C CB 0.000 27.775 27.740 0.058 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568