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 2o3b_1_B DATA FIRST_RESID 1 DATA SEQUENCE STKTNSEILE QLKQASDGLL FMSESEYPFE VFLWEGSAPP VTHEIVLQQT DATA SEQUENCE GHGQDAPFKV VDIDSFFSRA TTPQDWYEDE ENAVVAKFQK LLEVIKSNLK DATA SEQUENCE NPQVYRLGEV ELDVYVIGET PAGNLAGIST KVVET 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 T N -1.663 112.882 114.554 -0.015 0.000 3.328 2 T HA 0.299 4.648 4.350 -0.001 0.000 0.297 2 T C 0.325 175.016 174.700 -0.015 0.000 0.882 2 T CA -0.083 62.009 62.100 -0.013 0.000 0.906 2 T CB -0.318 68.544 68.868 -0.011 0.000 1.210 2 T HN 0.547 nan 8.240 nan 0.000 0.631 3 K N 1.809 122.197 120.400 -0.019 0.000 2.180 3 K HA 0.499 4.819 4.320 -0.001 0.000 0.251 3 K C 0.491 177.078 176.600 -0.021 0.000 1.014 3 K CA -0.257 56.017 56.287 -0.021 0.000 0.913 3 K CB 0.591 33.075 32.500 -0.026 0.000 1.008 3 K HN 0.134 nan 8.250 nan 0.000 0.490 4 T N -0.445 114.097 114.554 -0.020 0.000 2.788 4 T HA 0.057 4.407 4.350 -0.001 0.000 0.280 4 T C 1.138 175.822 174.700 -0.025 0.000 0.984 4 T CA -0.254 61.835 62.100 -0.018 0.000 0.972 4 T CB 0.409 69.270 68.868 -0.013 0.000 1.039 4 T HN 0.565 nan 8.240 nan 0.000 0.530 5 N N 0.242 118.928 118.700 -0.023 0.000 2.120 5 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 5 N C 2.105 177.594 175.510 -0.035 0.000 1.024 5 N CA 1.147 54.178 53.050 -0.032 0.000 0.852 5 N CB -0.069 38.405 38.487 -0.021 0.000 1.003 5 N HN 0.385 nan 8.380 nan 0.000 0.424 6 S N 0.952 116.638 115.700 -0.022 0.000 2.382 6 S HA -0.122 4.348 4.470 -0.001 0.000 0.228 6 S C 1.628 176.211 174.600 -0.027 0.000 1.027 6 S CA 1.066 59.254 58.200 -0.020 0.000 0.991 6 S CB -0.166 63.028 63.200 -0.011 0.000 0.823 6 S HN 0.367 nan 8.310 nan 0.000 0.469 7 E N 0.566 120.749 120.200 -0.028 0.000 2.150 7 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 7 E C 1.853 178.426 176.600 -0.044 0.000 0.985 7 E CA 0.773 57.154 56.400 -0.032 0.000 0.814 7 E CB -0.152 29.531 29.700 -0.028 0.000 0.752 7 E HN 0.494 nan 8.360 nan 0.000 0.466 8 I N 0.757 121.295 120.570 -0.053 0.000 2.333 8 I HA -0.208 3.962 4.170 -0.001 0.000 0.246 8 I C 2.135 178.199 176.117 -0.087 0.000 1.106 8 I CA 0.791 62.048 61.300 -0.072 0.000 1.411 8 I CB -0.078 37.873 38.000 -0.081 0.000 1.082 8 I HN 0.108 nan 8.210 nan 0.000 0.420 9 L N 0.182 121.358 121.223 -0.080 0.000 2.275 9 L HA -0.132 4.208 4.340 -0.001 0.000 0.215 9 L C 2.505 179.340 176.870 -0.060 0.000 1.119 9 L CA 0.818 55.609 54.840 -0.081 0.000 0.790 9 L CB -0.455 41.568 42.059 -0.060 0.000 0.919 9 L HN 0.254 nan 8.230 nan 0.000 0.443 10 E N 0.153 120.324 120.200 -0.049 0.000 2.076 10 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 10 E C 2.148 178.719 176.600 -0.049 0.000 0.979 10 E CA 0.906 57.283 56.400 -0.039 0.000 0.807 10 E CB 0.080 29.762 29.700 -0.030 0.000 0.761 10 E HN 0.513 nan 8.360 nan 0.000 0.454 11 Q N 0.149 119.913 119.800 -0.059 0.000 2.124 11 Q HA -0.077 4.263 4.340 -0.001 0.000 0.202 11 Q C 2.445 178.392 176.000 -0.088 0.000 0.977 11 Q CA 0.882 56.644 55.803 -0.068 0.000 0.850 11 Q CB -0.026 28.670 28.738 -0.069 0.000 0.901 11 Q HN 0.256 nan 8.270 nan 0.000 0.429 12 L N 0.645 121.807 121.223 -0.100 0.000 2.083 12 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 12 L C 2.572 179.380 176.870 -0.103 0.000 1.083 12 L CA 1.169 55.934 54.840 -0.126 0.000 0.752 12 L CB -0.445 41.526 42.059 -0.148 0.000 0.899 12 L HN 0.179 nan 8.230 nan 0.000 0.433 13 K N 0.326 120.686 120.400 -0.066 0.000 2.002 13 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 13 K C 2.082 178.658 176.600 -0.039 0.000 1.048 13 K CA 1.532 57.798 56.287 -0.034 0.000 0.930 13 K CB -0.073 32.418 32.500 -0.016 0.000 0.714 13 K HN 0.337 nan 8.250 nan 0.000 0.438 14 Q N -0.473 119.298 119.800 -0.048 0.000 2.291 14 Q HA -0.099 4.240 4.340 -0.001 0.000 0.206 14 Q C 1.833 177.790 176.000 -0.072 0.000 0.976 14 Q CA 1.201 56.974 55.803 -0.049 0.000 0.875 14 Q CB 0.018 28.728 28.738 -0.046 0.000 0.927 14 Q HN 0.421 nan 8.270 nan 0.000 0.450 15 A N 0.545 123.305 122.820 -0.099 0.000 2.081 15 A HA -0.036 4.284 4.320 -0.001 0.000 0.214 15 A C 2.013 179.489 177.584 -0.180 0.000 1.158 15 A CA 1.075 53.028 52.037 -0.140 0.000 0.724 15 A CB 0.124 19.028 19.000 -0.160 0.000 0.826 15 A HN 0.347 nan 8.150 nan 0.000 0.463 16 S N -1.002 114.613 115.700 -0.142 0.000 2.526 16 S HA 0.112 4.581 4.470 -0.001 0.000 0.220 16 S C -0.160 174.451 174.600 0.018 0.000 1.017 16 S CA -0.335 57.799 58.200 -0.111 0.000 0.930 16 S CB -0.146 62.977 63.200 -0.129 0.000 0.856 16 S HN 0.275 nan 8.310 nan 0.000 0.497 17 D N 2.352 122.752 120.400 -0.001 0.000 2.493 17 D HA 0.394 5.034 4.640 -0.001 0.000 0.240 17 D C 1.411 177.720 176.300 0.015 0.000 1.142 17 D CA 1.880 55.894 54.000 0.024 0.000 0.872 17 D CB 0.659 41.463 40.800 0.006 0.000 1.173 17 D HN 0.465 nan 8.370 nan 0.000 0.467 18 G N 1.554 110.377 108.800 0.038 0.000 2.212 18 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.266 18 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.266 18 G C 0.274 175.192 174.900 0.029 0.000 0.978 18 G CA 0.340 45.455 45.100 0.025 0.000 0.632 18 G HN 0.476 nan 8.290 nan 0.000 0.537 19 L N 0.954 122.208 121.223 0.051 0.000 2.350 19 L HA 0.782 5.121 4.340 -0.001 0.000 0.275 19 L C 0.097 177.078 176.870 0.186 0.000 1.099 19 L CA -0.612 54.260 54.840 0.054 0.000 0.808 19 L CB 1.116 43.133 42.059 -0.069 0.000 1.149 19 L HN 0.160 nan 8.230 nan 0.000 0.442 20 L N 5.050 126.395 121.223 0.203 0.000 2.356 20 L HA 0.388 4.727 4.340 -0.001 0.000 0.277 20 L C -0.922 176.151 176.870 0.337 0.000 0.996 20 L CA -0.599 54.354 54.840 0.189 0.000 0.822 20 L CB 1.689 43.804 42.059 0.094 0.000 1.256 20 L HN 0.463 nan 8.230 nan 0.000 0.413 21 F N 4.566 124.569 119.950 0.089 0.000 2.438 21 F HA 0.411 4.938 4.527 -0.000 0.000 0.356 21 F C 0.066 175.917 175.800 0.086 0.000 1.099 21 F CA -0.375 57.718 58.000 0.155 0.000 1.185 21 F CB 0.786 39.773 39.000 -0.022 0.000 1.115 21 F HN 0.301 nan 8.300 nan 0.000 0.526 22 M N 5.521 124.787 119.600 -0.556 0.000 2.318 22 M HA 0.393 4.873 4.480 -0.001 0.000 0.347 22 M C 0.087 176.173 176.300 -0.357 0.000 1.175 22 M CA -0.175 54.927 55.300 -0.330 0.000 1.075 22 M CB 1.088 33.541 32.600 -0.246 0.000 1.614 22 M HN 0.765 nan 8.290 nan 0.000 0.456 23 S N 1.325 116.970 115.700 -0.092 0.000 4.078 23 S HA 0.375 4.845 4.470 -0.001 0.000 0.290 23 S C 0.668 175.275 174.600 0.011 0.000 1.069 23 S CA -0.677 57.518 58.200 -0.008 0.000 1.246 23 S CB 1.154 64.432 63.200 0.129 0.000 1.659 23 S HN 0.602 nan 8.310 nan 0.000 0.624 24 E N 0.750 120.979 120.200 0.048 0.000 2.274 24 E HA 0.146 4.495 4.350 -0.001 0.000 0.194 24 E C 0.743 177.361 176.600 0.030 0.000 0.996 24 E CA 0.842 57.263 56.400 0.034 0.000 0.840 24 E CB 0.177 29.904 29.700 0.045 0.000 0.772 24 E HN 0.391 nan 8.360 nan 0.000 0.491 25 S N -0.584 115.151 115.700 0.058 0.000 2.874 25 S HA 0.304 4.774 4.470 -0.001 0.000 0.318 25 S C -1.640 172.954 174.600 -0.010 0.000 1.109 25 S CA -0.902 57.302 58.200 0.008 0.000 0.878 25 S CB 1.126 64.347 63.200 0.035 0.000 1.307 25 S HN 0.163 nan 8.310 nan 0.000 0.592 26 E N 0.059 120.161 120.200 -0.162 0.000 2.290 26 E HA 0.583 4.932 4.350 -0.001 0.000 0.274 26 E C -2.017 174.389 176.600 -0.323 0.000 0.889 26 E CA -0.700 55.630 56.400 -0.118 0.000 0.760 26 E CB 1.279 30.922 29.700 -0.095 0.000 1.206 26 E HN 0.535 nan 8.360 nan 0.000 0.419 27 Y N 0.881 121.197 120.300 0.027 0.000 2.581 27 Y HA 0.458 5.008 4.550 -0.000 0.000 0.345 27 Y C -2.452 173.402 175.900 -0.076 0.000 1.036 27 Y CA -2.186 55.907 58.100 -0.012 0.000 1.042 27 Y CB 2.368 40.818 38.460 -0.017 0.000 1.289 27 Y HN 0.492 nan 8.280 nan 0.000 0.471 28 P HA 0.265 nan 4.420 nan 0.000 0.282 28 P C -1.228 176.042 177.300 -0.050 0.000 1.287 28 P CA -0.282 62.849 63.100 0.052 0.000 0.792 28 P CB 0.859 32.624 31.700 0.109 0.000 1.163 29 F N -0.619 119.432 119.950 0.168 0.000 2.470 29 F HA 0.399 4.926 4.527 -0.001 0.000 0.329 29 F C 0.768 176.641 175.800 0.123 0.000 1.072 29 F CA -0.164 57.928 58.000 0.152 0.000 0.989 29 F CB 1.386 40.472 39.000 0.144 0.000 1.193 29 F HN 0.152 nan 8.300 nan 0.000 0.481 30 E N 1.224 121.641 120.200 0.361 0.000 2.218 30 E HA 0.435 4.785 4.350 -0.001 0.000 0.263 30 E C -1.369 175.401 176.600 0.283 0.000 0.879 30 E CA -0.734 55.828 56.400 0.270 0.000 0.762 30 E CB 2.402 32.247 29.700 0.241 0.000 1.166 30 E HN 0.231 nan 8.360 nan 0.000 0.415 31 V N 4.606 124.628 119.914 0.180 0.000 2.583 31 V HA 0.348 4.467 4.120 -0.001 0.000 0.287 31 V C -0.218 175.963 176.094 0.146 0.000 1.051 31 V CA -0.059 62.283 62.300 0.070 0.000 1.010 31 V CB -0.240 31.584 31.823 0.001 0.000 0.988 31 V HN 0.524 nan 8.190 nan 0.000 0.478 32 F N 3.679 123.620 119.950 -0.014 0.000 2.664 32 F HA 0.904 5.431 4.527 -0.001 0.000 0.317 32 F C -1.231 174.466 175.800 -0.172 0.000 1.108 32 F CA -1.695 56.276 58.000 -0.048 0.000 0.957 32 F CB 2.019 41.013 39.000 -0.011 0.000 1.365 32 F HN 0.417 nan 8.300 nan 0.000 0.475 33 L N 2.438 123.736 121.223 0.126 0.000 2.737 33 L HA 0.333 4.673 4.340 -0.001 0.000 0.261 33 L C -2.129 174.860 176.870 0.198 0.000 0.949 33 L CA -0.353 54.482 54.840 -0.008 0.000 0.952 33 L CB 1.091 43.130 42.059 -0.032 0.000 1.337 33 L HN 0.734 nan 8.230 nan 0.000 0.430 34 W N 4.354 125.787 121.300 0.222 0.000 2.437 34 W HA 0.276 4.936 4.660 -0.001 0.000 0.312 34 W C 0.426 176.982 176.519 0.062 0.000 1.242 34 W CA -0.604 56.810 57.345 0.114 0.000 1.340 34 W CB 0.256 29.761 29.460 0.075 0.000 1.327 34 W HN 0.451 nan 8.180 nan 0.000 0.476 35 E N 1.431 121.783 120.200 0.253 0.000 2.585 35 E HA 0.115 4.465 4.350 -0.001 0.000 0.252 35 E C 1.089 177.759 176.600 0.117 0.000 0.981 35 E CA 0.605 57.091 56.400 0.143 0.000 0.943 35 E CB 0.198 29.960 29.700 0.102 0.000 0.923 35 E HN 0.681 nan 8.360 nan 0.000 0.486 36 G N 3.458 112.313 108.800 0.092 0.000 2.354 36 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.278 36 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.278 36 G C -0.062 174.885 174.900 0.080 0.000 0.953 36 G CA 0.599 45.739 45.100 0.068 0.000 1.346 36 G HN 0.579 nan 8.290 nan 0.000 0.467 37 S N -0.050 115.717 115.700 0.111 0.000 2.502 37 S HA 0.836 5.305 4.470 -0.001 0.000 0.304 37 S C 0.304 174.962 174.600 0.096 0.000 1.097 37 S CA -0.104 58.173 58.200 0.129 0.000 1.045 37 S CB 2.319 65.685 63.200 0.276 0.000 1.019 37 S HN 1.990 nan 8.310 nan 0.000 0.481 38 A N 4.130 126.987 122.820 0.061 0.000 2.522 38 A HA 0.433 4.752 4.320 -0.001 0.000 0.256 38 A C -1.297 176.327 177.584 0.065 0.000 1.086 38 A CA -1.183 50.881 52.037 0.045 0.000 0.763 38 A CB -0.626 18.384 19.000 0.016 0.000 1.024 38 A HN 0.698 nan 8.150 nan 0.000 0.502 39 P HA -0.129 nan 4.420 nan 0.000 0.218 39 P C -1.741 175.602 177.300 0.071 0.000 1.154 39 P CA 1.255 64.393 63.100 0.064 0.000 0.872 39 P CB -0.939 30.788 31.700 0.045 0.000 0.790 40 P HA 0.021 nan 4.420 nan 0.000 0.264 40 P C -0.626 176.716 177.300 0.070 0.000 1.537 40 P CA 0.191 63.326 63.100 0.059 0.000 1.189 40 P CB -0.258 31.463 31.700 0.036 0.000 1.687 41 V N 3.990 123.972 119.914 0.113 0.000 2.479 41 V HA -0.018 4.101 4.120 -0.001 0.000 0.284 41 V C 1.152 177.306 176.094 0.100 0.000 0.981 41 V CA 0.637 63.014 62.300 0.129 0.000 1.139 41 V CB -1.104 30.853 31.823 0.223 0.000 0.947 41 V HN 0.521 nan 8.190 nan 0.000 0.468 42 T N 0.837 115.382 114.554 -0.014 0.000 2.859 42 T HA 0.406 4.756 4.350 -0.001 0.000 0.281 42 T C 1.051 175.630 174.700 -0.202 0.000 1.005 42 T CA -0.199 61.847 62.100 -0.090 0.000 1.025 42 T CB 1.244 69.992 68.868 -0.201 0.000 0.977 42 T HN 0.825 nan 8.240 nan 0.000 0.458 43 H N 1.116 120.081 119.070 -0.174 0.000 2.492 43 H HA -0.063 4.492 4.556 -0.001 0.000 0.296 43 H C 1.376 176.447 175.328 -0.429 0.000 1.095 43 H CA 1.861 57.632 56.048 -0.462 0.000 1.281 43 H CB -0.371 28.691 29.762 -1.167 0.000 1.374 43 H HN 0.698 nan 8.280 nan 0.000 0.545 44 E N 0.609 120.399 120.200 -0.684 0.000 2.106 44 E HA -0.006 4.344 4.350 -0.001 0.000 0.192 44 E C 2.137 178.538 176.600 -0.332 0.000 0.984 44 E CA 1.240 57.372 56.400 -0.447 0.000 0.806 44 E CB -0.079 29.360 29.700 -0.435 0.000 0.750 44 E HN 0.608 nan 8.360 nan 0.000 0.458 45 I N -0.093 120.279 120.570 -0.330 0.000 2.202 45 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 45 I C 2.010 177.818 176.117 -0.514 0.000 1.091 45 I CA 0.646 61.739 61.300 -0.346 0.000 1.368 45 I CB -0.239 37.620 38.000 -0.234 0.000 1.058 45 I HN 0.009 nan 8.210 nan 0.000 0.410 46 V N 1.455 121.081 119.914 -0.479 0.000 2.255 46 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 46 V C 2.420 178.193 176.094 -0.535 0.000 1.051 46 V CA 1.879 63.833 62.300 -0.577 0.000 1.018 46 V CB -0.683 30.835 31.823 -0.509 0.000 0.641 46 V HN 0.371 nan 8.190 nan 0.000 0.445 47 L N -0.224 120.788 121.223 -0.352 0.000 2.083 47 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 47 L C 3.089 179.817 176.870 -0.237 0.000 1.083 47 L CA 1.970 56.679 54.840 -0.218 0.000 0.752 47 L CB -1.202 40.779 42.059 -0.130 0.000 0.899 47 L HN 0.523 nan 8.230 nan 0.000 0.433 48 Q N -0.242 119.370 119.800 -0.313 0.000 2.046 48 Q HA -0.215 4.125 4.340 -0.001 0.000 0.200 48 Q C 2.105 177.865 176.000 -0.399 0.000 0.975 48 Q CA 1.423 57.044 55.803 -0.303 0.000 0.836 48 Q CB -0.708 27.856 28.738 -0.290 0.000 0.896 48 Q HN 0.484 nan 8.270 nan 0.000 0.428 49 Q N -0.052 119.346 119.800 -0.670 0.000 2.369 49 Q HA -0.058 4.281 4.340 -0.001 0.000 0.206 49 Q C 2.003 177.597 176.000 -0.678 0.000 0.963 49 Q CA 1.875 57.118 55.803 -0.933 0.000 0.894 49 Q CB 0.316 27.809 28.738 -2.074 0.000 0.965 49 Q HN 0.915 nan 8.270 nan 0.000 0.475 50 T N -4.868 109.395 114.554 -0.484 0.000 2.990 50 T HA 0.291 4.641 4.350 -0.001 0.000 0.249 50 T C 1.154 175.847 174.700 -0.013 0.000 1.039 50 T CA 0.570 62.557 62.100 -0.188 0.000 1.036 50 T CB 0.497 69.247 68.868 -0.196 0.000 0.994 50 T HN 0.268 nan 8.240 nan 0.000 0.489 51 G N 1.693 110.453 108.800 -0.066 0.000 2.326 51 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.286 51 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.286 51 G C -0.497 174.324 174.900 -0.132 0.000 1.096 51 G CA -0.116 44.932 45.100 -0.087 0.000 1.003 51 G HN 0.807 nan 8.290 nan 0.000 0.503 52 H N -0.693 118.325 119.070 -0.088 0.000 2.621 52 H HA 0.653 5.209 4.556 -0.001 0.000 0.360 52 H C 0.864 176.156 175.328 -0.059 0.000 1.163 52 H CA 0.375 56.396 56.048 -0.045 0.000 1.194 52 H CB 1.734 31.486 29.762 -0.017 0.000 1.649 52 H HN 0.501 nan 8.280 nan 0.000 0.532 53 G N 0.193 109.041 108.800 0.079 0.000 2.377 53 G HA2 0.398 4.358 3.960 -0.001 0.000 0.299 53 G HA3 0.398 4.358 3.960 -0.001 0.000 0.299 53 G C 0.970 175.885 174.900 0.025 0.000 1.150 53 G CA 0.070 45.185 45.100 0.024 0.000 0.847 53 G HN 0.819 nan 8.290 nan 0.000 0.501 54 Q N 1.408 121.204 119.800 -0.006 0.000 2.207 54 Q HA -0.276 4.064 4.340 -0.001 0.000 0.215 54 Q C 1.714 177.711 176.000 -0.005 0.000 1.006 54 Q CA 2.514 58.309 55.803 -0.013 0.000 0.903 54 Q CB -1.118 27.608 28.738 -0.020 0.000 0.947 54 Q HN 0.921 nan 8.270 nan 0.000 0.414 55 D N -0.965 119.437 120.400 0.003 0.000 3.008 55 D HA 0.510 5.150 4.640 -0.001 0.000 0.242 55 D C -0.060 176.255 176.300 0.025 0.000 1.222 55 D CA 0.413 54.418 54.000 0.007 0.000 0.883 55 D CB -0.077 40.727 40.800 0.006 0.000 1.110 55 D HN 0.660 nan 8.370 nan 0.000 0.455 56 A N 0.672 123.515 122.820 0.039 0.000 2.401 56 A HA 0.656 4.976 4.320 -0.001 0.000 0.310 56 A C -2.595 175.047 177.584 0.095 0.000 1.075 56 A CA -1.863 50.219 52.037 0.074 0.000 0.746 56 A CB 0.819 19.891 19.000 0.119 0.000 1.277 56 A HN 0.078 nan 8.150 nan 0.000 0.425 57 P HA 0.177 nan 4.420 nan 0.000 0.261 57 P C -1.147 176.258 177.300 0.175 0.000 1.165 57 P CA 0.864 64.026 63.100 0.103 0.000 0.759 57 P CB -0.049 31.695 31.700 0.073 0.000 0.772 58 F N 3.677 123.610 119.950 -0.028 0.000 2.547 58 F HA 0.646 5.173 4.527 -0.000 0.000 0.316 58 F C -0.662 175.129 175.800 -0.017 0.000 1.121 58 F CA -0.991 56.995 58.000 -0.024 0.000 0.911 58 F CB 1.976 40.925 39.000 -0.086 0.000 1.179 58 F HN 0.069 nan 8.300 nan 0.000 0.443 59 K N 4.656 124.598 120.400 -0.764 0.000 2.550 59 K HA 0.690 5.010 4.320 -0.001 0.000 0.252 59 K C -2.451 173.707 176.600 -0.737 0.000 0.943 59 K CA -0.520 55.385 56.287 -0.636 0.000 0.806 59 K CB 1.921 34.252 32.500 -0.282 0.000 1.289 59 K HN 0.426 nan 8.250 nan 0.000 0.435 60 V N 4.669 124.187 119.914 -0.659 0.000 2.459 60 V HA 0.723 4.843 4.120 -0.001 0.000 0.295 60 V C -0.529 175.345 176.094 -0.367 0.000 1.029 60 V CA -0.612 61.316 62.300 -0.619 0.000 0.874 60 V CB 1.404 32.885 31.823 -0.571 0.000 0.985 60 V HN 0.661 nan 8.190 nan 0.000 0.438 61 V N 1.096 120.810 119.914 -0.333 0.000 3.007 61 V HA 0.709 4.829 4.120 -0.001 0.000 0.311 61 V C -0.745 175.255 176.094 -0.155 0.000 1.120 61 V CA -0.960 61.230 62.300 -0.185 0.000 0.980 61 V CB 2.236 33.993 31.823 -0.110 0.000 1.033 61 V HN 0.857 nan 8.190 nan 0.000 0.429 62 D N 2.292 122.648 120.400 -0.072 0.000 2.341 62 D HA 0.123 4.762 4.640 -0.001 0.000 0.245 62 D C 1.236 177.548 176.300 0.020 0.000 1.106 62 D CA -0.302 53.680 54.000 -0.030 0.000 0.905 62 D CB 2.214 43.014 40.800 -0.000 0.000 1.202 62 D HN 0.702 nan 8.370 nan 0.000 0.426 63 I N 0.783 121.383 120.570 0.050 0.000 2.185 63 I HA -0.344 3.826 4.170 -0.001 0.000 0.246 63 I C 1.326 177.590 176.117 0.245 0.000 1.088 63 I CA 1.612 63.002 61.300 0.150 0.000 1.347 63 I CB 0.084 38.208 38.000 0.208 0.000 1.041 63 I HN 0.338 nan 8.210 nan 0.000 0.415 64 D N 0.169 120.677 120.400 0.180 0.000 2.117 64 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 64 D C 2.350 178.739 176.300 0.148 0.000 0.987 64 D CA 1.607 55.712 54.000 0.176 0.000 0.829 64 D CB -0.132 40.733 40.800 0.109 0.000 0.961 64 D HN 0.354 nan 8.370 nan 0.000 0.460 65 S N 0.378 116.141 115.700 0.105 0.000 2.382 65 S HA -0.132 4.338 4.470 -0.001 0.000 0.228 65 S C 1.674 176.325 174.600 0.084 0.000 1.027 65 S CA 0.405 58.651 58.200 0.077 0.000 0.991 65 S CB -0.324 62.907 63.200 0.053 0.000 0.823 65 S HN 0.229 nan 8.310 nan 0.000 0.469 66 F N 1.511 121.415 119.950 -0.076 0.000 2.102 66 F HA 0.008 4.534 4.527 -0.000 0.000 0.298 66 F C 1.227 176.952 175.800 -0.125 0.000 1.105 66 F CA 1.119 59.010 58.000 -0.183 0.000 1.239 66 F CB -0.295 38.453 39.000 -0.420 0.000 0.991 66 F HN 0.125 nan 8.300 nan 0.000 0.474 67 F N -0.293 119.713 119.950 0.093 0.000 2.731 67 F HA 0.143 4.670 4.527 -0.001 0.000 0.304 67 F C 2.379 178.156 175.800 -0.039 0.000 1.133 67 F CA 0.478 58.487 58.000 0.015 0.000 1.380 67 F CB -1.166 37.928 39.000 0.156 0.000 1.079 67 F HN -0.043 nan 8.300 nan 0.000 0.550 68 S N 0.489 116.246 115.700 0.095 0.000 2.351 68 S HA -0.186 4.284 4.470 -0.001 0.000 0.220 68 S C 2.572 177.172 174.600 0.001 0.000 1.035 68 S CA 1.388 59.618 58.200 0.050 0.000 1.031 68 S CB 0.040 63.256 63.200 0.027 0.000 0.928 68 S HN 0.204 nan 8.310 nan 0.000 0.433 69 R N 1.088 121.556 120.500 -0.052 0.000 2.096 69 R HA 0.074 4.414 4.340 -0.001 0.000 0.235 69 R C 2.458 178.693 176.300 -0.108 0.000 1.127 69 R CA 1.276 57.331 56.100 -0.074 0.000 0.968 69 R CB -1.430 28.803 30.300 -0.112 0.000 0.861 69 R HN 0.534 nan 8.270 nan 0.000 0.440 70 A N 0.587 123.284 122.820 -0.206 0.000 2.015 70 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 70 A C 1.883 179.379 177.584 -0.147 0.000 1.163 70 A CA 1.867 53.661 52.037 -0.405 0.000 0.646 70 A CB -0.367 18.121 19.000 -0.853 0.000 0.806 70 A HN 0.471 nan 8.150 nan 0.000 0.448 71 T N -4.478 110.073 114.554 -0.005 0.000 3.044 71 T HA 0.217 4.566 4.350 -0.001 0.000 0.260 71 T C 0.255 174.985 174.700 0.050 0.000 1.019 71 T CA 0.340 62.479 62.100 0.064 0.000 0.921 71 T CB -0.040 68.881 68.868 0.088 0.000 1.053 71 T HN 0.083 nan 8.240 nan 0.000 0.533 72 T N 5.721 120.293 114.554 0.030 0.000 2.753 72 T HA 0.457 4.807 4.350 -0.001 0.000 0.297 72 T C -2.570 172.109 174.700 -0.036 0.000 0.981 72 T CA -1.204 60.893 62.100 -0.005 0.000 0.956 72 T CB 1.430 70.282 68.868 -0.027 0.000 0.936 72 T HN 0.238 nan 8.240 nan 0.000 0.463 73 P HA 0.197 nan 4.420 nan 0.000 0.272 73 P C -0.725 176.288 177.300 -0.477 0.000 1.223 73 P CA -0.427 62.587 63.100 -0.144 0.000 0.784 73 P CB 1.046 32.719 31.700 -0.045 0.000 0.923 74 Q N 0.218 119.379 119.800 -1.066 0.000 2.433 74 Q HA 0.147 4.487 4.340 -0.001 0.000 0.279 74 Q C 0.727 176.313 176.000 -0.689 0.000 1.105 74 Q CA -0.526 54.700 55.803 -0.962 0.000 0.815 74 Q CB 1.595 29.505 28.738 -1.379 0.000 1.403 74 Q HN 0.444 nan 8.270 nan 0.000 0.435 75 D N 0.141 120.349 120.400 -0.320 0.000 2.182 75 D HA -0.205 4.435 4.640 -0.001 0.000 0.201 75 D C 1.199 177.489 176.300 -0.017 0.000 0.986 75 D CA 1.458 55.394 54.000 -0.106 0.000 0.847 75 D CB -0.083 40.726 40.800 0.014 0.000 0.942 75 D HN 0.720 nan 8.370 nan 0.000 0.467 76 W N -0.486 120.773 121.300 -0.069 0.000 3.256 76 W HA 0.208 4.868 4.660 -0.001 0.000 0.269 76 W C -0.536 176.082 176.519 0.165 0.000 1.310 76 W CA -0.820 56.544 57.345 0.032 0.000 1.673 76 W CB -1.029 28.449 29.460 0.031 0.000 1.115 76 W HN -0.211 nan 8.180 nan 0.000 0.686 77 Y N 3.033 123.054 120.300 -0.465 0.000 2.497 77 Y HA 0.150 4.699 4.550 -0.001 0.000 0.334 77 Y C 1.089 176.907 175.900 -0.137 0.000 1.199 77 Y CA -0.333 57.522 58.100 -0.409 0.000 1.425 77 Y CB 0.401 38.582 38.460 -0.465 0.000 1.291 77 Y HN -0.070 nan 8.280 nan 0.000 0.562 78 E N 0.720 120.948 120.200 0.047 0.000 2.538 78 E HA 0.168 4.518 4.350 -0.001 0.000 0.232 78 E C 0.714 177.302 176.600 -0.019 0.000 0.830 78 E CA -0.501 55.918 56.400 0.031 0.000 0.916 78 E CB 0.351 30.082 29.700 0.052 0.000 1.567 78 E HN 0.442 nan 8.360 nan 0.000 0.389 79 D N 1.062 121.454 120.400 -0.012 0.000 2.116 79 D HA -0.205 4.435 4.640 -0.001 0.000 0.193 79 D C 1.605 177.872 176.300 -0.055 0.000 0.998 79 D CA 1.686 55.670 54.000 -0.027 0.000 0.836 79 D CB -0.021 40.770 40.800 -0.014 0.000 0.951 79 D HN 0.517 nan 8.370 nan 0.000 0.449 80 E N 0.593 120.759 120.200 -0.056 0.000 2.049 80 E HA -0.244 4.105 4.350 -0.001 0.000 0.198 80 E C 1.718 178.229 176.600 -0.148 0.000 1.007 80 E CA 1.446 57.801 56.400 -0.075 0.000 0.809 80 E CB 0.088 29.759 29.700 -0.049 0.000 0.749 80 E HN 0.151 nan 8.360 nan 0.000 0.450 81 E N 0.381 120.424 120.200 -0.261 0.000 2.106 81 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 81 E C 1.878 178.214 176.600 -0.441 0.000 0.984 81 E CA 1.028 57.093 56.400 -0.558 0.000 0.806 81 E CB -0.051 28.921 29.700 -1.213 0.000 0.750 81 E HN 0.275 nan 8.360 nan 0.000 0.458 82 N N 0.451 119.013 118.700 -0.230 0.000 2.188 82 N HA -0.101 4.639 4.740 -0.001 0.000 0.184 82 N C 1.649 177.122 175.510 -0.062 0.000 1.018 82 N CA 1.295 54.291 53.050 -0.090 0.000 0.858 82 N CB -0.297 38.172 38.487 -0.030 0.000 0.989 82 N HN 0.185 nan 8.380 nan 0.000 0.426 83 A N 0.780 123.560 122.820 -0.067 0.000 1.902 83 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 83 A C 2.498 180.064 177.584 -0.031 0.000 1.181 83 A CA 1.228 53.239 52.037 -0.043 0.000 0.623 83 A CB -0.742 18.232 19.000 -0.042 0.000 0.818 83 A HN 0.104 nan 8.150 nan 0.000 0.443 84 V N -0.423 119.470 119.914 -0.035 0.000 2.427 84 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 84 V C 2.550 178.739 176.094 0.158 0.000 1.051 84 V CA 1.807 64.133 62.300 0.044 0.000 1.048 84 V CB -0.551 31.301 31.823 0.049 0.000 0.666 84 V HN 0.374 nan 8.190 nan 0.000 0.456 85 V N 0.283 120.238 119.914 0.068 0.000 2.307 85 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 85 V C 2.706 178.868 176.094 0.113 0.000 1.045 85 V CA 1.986 64.357 62.300 0.119 0.000 1.024 85 V CB -1.037 30.830 31.823 0.073 0.000 0.651 85 V HN 0.559 nan 8.190 nan 0.000 0.449 86 A N -0.119 122.728 122.820 0.045 0.000 1.908 86 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 86 A C 2.261 179.843 177.584 -0.004 0.000 1.181 86 A CA 2.057 54.103 52.037 0.016 0.000 0.627 86 A CB -0.456 18.540 19.000 -0.007 0.000 0.818 86 A HN 0.561 nan 8.150 nan 0.000 0.445 87 K N -1.693 118.689 120.400 -0.030 0.000 2.147 87 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 87 K C 1.540 178.025 176.600 -0.193 0.000 1.049 87 K CA 1.366 57.579 56.287 -0.124 0.000 0.936 87 K CB -0.268 32.125 32.500 -0.178 0.000 0.722 87 K HN 0.483 nan 8.250 nan 0.000 0.446 88 F N 1.775 121.692 119.950 -0.055 0.000 2.234 88 F HA -0.062 4.465 4.527 -0.001 0.000 0.296 88 F C 2.345 178.054 175.800 -0.152 0.000 1.089 88 F CA 1.068 59.010 58.000 -0.097 0.000 1.343 88 F CB -0.069 38.920 39.000 -0.018 0.000 1.040 88 F HN 0.001 nan 8.300 nan 0.000 0.498 89 Q N 0.008 119.860 119.800 0.086 0.000 2.119 89 Q HA -0.226 4.114 4.340 -0.001 0.000 0.201 89 Q C 2.204 178.179 176.000 -0.041 0.000 0.972 89 Q CA 1.429 57.243 55.803 0.019 0.000 0.847 89 Q CB -0.222 28.532 28.738 0.026 0.000 0.903 89 Q HN 0.365 nan 8.270 nan 0.000 0.433 90 K N 0.795 121.158 120.400 -0.061 0.000 2.025 90 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 90 K C 2.097 178.618 176.600 -0.132 0.000 1.049 90 K CA 0.778 57.013 56.287 -0.086 0.000 0.933 90 K CB -0.082 32.365 32.500 -0.089 0.000 0.714 90 K HN 0.101 nan 8.250 nan 0.000 0.438 91 L N 1.661 122.769 121.223 -0.191 0.000 2.012 91 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 91 L C 2.171 178.877 176.870 -0.273 0.000 1.073 91 L CA 1.441 56.120 54.840 -0.269 0.000 0.748 91 L CB -0.760 41.059 42.059 -0.401 0.000 0.891 91 L HN 0.282 nan 8.230 nan 0.000 0.431 92 L N -0.079 120.971 121.223 -0.288 0.000 2.042 92 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 92 L C 2.515 179.314 176.870 -0.118 0.000 1.076 92 L CA 2.258 56.948 54.840 -0.251 0.000 0.749 92 L CB -0.847 41.104 42.059 -0.180 0.000 0.893 92 L HN 0.604 nan 8.230 nan 0.000 0.432 93 E N -0.945 119.198 120.200 -0.095 0.000 2.031 93 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 93 E C 2.059 178.617 176.600 -0.069 0.000 0.994 93 E CA 1.915 58.278 56.400 -0.062 0.000 0.800 93 E CB -0.125 29.543 29.700 -0.053 0.000 0.752 93 E HN 0.363 nan 8.360 nan 0.000 0.447 94 V N 1.435 121.293 119.914 -0.093 0.000 2.453 94 V HA -0.283 3.837 4.120 -0.001 0.000 0.252 94 V C 2.339 178.379 176.094 -0.091 0.000 1.068 94 V CA 1.628 63.873 62.300 -0.092 0.000 1.070 94 V CB -0.453 31.302 31.823 -0.113 0.000 0.664 94 V HN 0.356 nan 8.190 nan 0.000 0.461 95 I N -0.483 120.027 120.570 -0.099 0.000 2.193 95 I HA -0.202 3.968 4.170 -0.001 0.000 0.240 95 I C 2.488 178.580 176.117 -0.042 0.000 1.084 95 I CA 1.542 62.795 61.300 -0.078 0.000 1.365 95 I CB -0.373 37.590 38.000 -0.063 0.000 1.064 95 I HN 0.224 nan 8.210 nan 0.000 0.410 96 K N 0.335 120.720 120.400 -0.026 0.000 2.283 96 K HA -0.066 4.254 4.320 -0.001 0.000 0.202 96 K C 2.177 178.767 176.600 -0.016 0.000 1.048 96 K CA 1.146 57.428 56.287 -0.007 0.000 0.948 96 K CB -0.038 32.465 32.500 0.005 0.000 0.742 96 K HN 0.201 nan 8.250 nan 0.000 0.458 97 S N 0.968 116.650 115.700 -0.029 0.000 2.395 97 S HA 0.005 4.475 4.470 -0.001 0.000 0.225 97 S C 1.431 176.012 174.600 -0.032 0.000 1.027 97 S CA 0.804 58.986 58.200 -0.029 0.000 0.965 97 S CB 0.007 63.186 63.200 -0.035 0.000 0.812 97 S HN 0.336 nan 8.310 nan 0.000 0.482 98 N N 0.499 119.174 118.700 -0.043 0.000 2.454 98 N HA 0.219 4.958 4.740 -0.001 0.000 0.177 98 N C -0.015 175.467 175.510 -0.047 0.000 1.049 98 N CA 0.270 53.292 53.050 -0.047 0.000 0.887 98 N CB 0.275 38.725 38.487 -0.061 0.000 1.095 98 N HN 0.303 nan 8.380 nan 0.000 0.446 99 L N 1.593 122.787 121.223 -0.047 0.000 2.289 99 L HA 0.329 4.669 4.340 -0.001 0.000 0.285 99 L C 0.444 177.305 176.870 -0.016 0.000 1.049 99 L CA -0.534 54.281 54.840 -0.042 0.000 0.804 99 L CB 1.648 43.673 42.059 -0.058 0.000 1.195 99 L HN -0.130 nan 8.230 nan 0.000 0.428 100 K N 3.567 123.963 120.400 -0.008 0.000 2.172 100 K HA 0.185 4.505 4.320 -0.001 0.000 0.276 100 K C -0.215 176.398 176.600 0.022 0.000 1.013 100 K CA -0.524 55.767 56.287 0.007 0.000 0.913 100 K CB 0.602 33.107 32.500 0.008 0.000 1.055 100 K HN 0.591 nan 8.250 nan 0.000 0.461 101 N N 2.529 121.246 118.700 0.028 0.000 2.650 101 N HA -0.137 4.603 4.740 -0.001 0.000 0.272 101 N C -2.636 172.907 175.510 0.054 0.000 1.058 101 N CA 0.408 53.482 53.050 0.041 0.000 0.765 101 N CB -1.049 37.465 38.487 0.046 0.000 0.902 101 N HN 0.526 nan 8.380 nan 0.000 0.551 102 P HA 0.174 nan 4.420 nan 0.000 0.271 102 P C -0.076 177.261 177.300 0.062 0.000 1.216 102 P CA 0.350 63.486 63.100 0.060 0.000 0.771 102 P CB 0.825 32.562 31.700 0.062 0.000 0.864 103 Q N 0.564 120.410 119.800 0.077 0.000 2.456 103 Q HA 0.589 4.929 4.340 -0.001 0.000 0.283 103 Q C -1.400 174.584 176.000 -0.027 0.000 1.084 103 Q CA -1.099 54.707 55.803 0.005 0.000 0.801 103 Q CB 2.547 31.291 28.738 0.011 0.000 1.434 103 Q HN 0.104 nan 8.270 nan 0.000 0.419 104 V N 1.628 121.410 119.914 -0.221 0.000 2.459 104 V HA 0.433 4.552 4.120 -0.001 0.000 0.295 104 V C -1.424 174.411 176.094 -0.432 0.000 1.029 104 V CA -0.636 61.480 62.300 -0.307 0.000 0.874 104 V CB 0.982 32.489 31.823 -0.527 0.000 0.985 104 V HN 0.619 nan 8.190 nan 0.000 0.438 105 Y N 3.586 123.798 120.300 -0.146 0.000 2.328 105 Y HA 0.588 5.137 4.550 -0.001 0.000 0.336 105 Y C 0.489 176.316 175.900 -0.121 0.000 0.960 105 Y CA -0.628 57.419 58.100 -0.088 0.000 1.134 105 Y CB 1.759 40.290 38.460 0.119 0.000 1.166 105 Y HN 0.461 nan 8.280 nan 0.000 0.464 106 R N 4.434 124.887 120.500 -0.079 0.000 2.265 106 R HA 0.566 4.906 4.340 -0.001 0.000 0.328 106 R C -1.364 174.937 176.300 0.001 0.000 0.969 106 R CA -0.433 55.626 56.100 -0.070 0.000 0.832 106 R CB 0.839 31.076 30.300 -0.106 0.000 1.139 106 R HN 0.590 nan 8.270 nan 0.000 0.457 107 L N 2.811 124.057 121.223 0.038 0.000 2.322 107 L HA 0.687 5.027 4.340 -0.001 0.000 0.281 107 L C 0.722 177.632 176.870 0.066 0.000 1.014 107 L CA -0.448 54.415 54.840 0.038 0.000 0.815 107 L CB 1.908 43.877 42.059 -0.149 0.000 1.247 107 L HN 0.895 nan 8.230 nan 0.000 0.421 108 G N 3.042 111.900 108.800 0.096 0.000 2.610 108 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.304 108 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.304 108 G C -1.076 173.863 174.900 0.064 0.000 1.309 108 G CA -0.762 44.399 45.100 0.101 0.000 0.906 108 G HN 0.614 nan 8.290 nan 0.000 0.521 109 E N -1.078 119.157 120.200 0.058 0.000 2.340 109 E HA 0.616 4.965 4.350 -0.001 0.000 0.273 109 E C 0.849 177.475 176.600 0.043 0.000 0.891 109 E CA -0.464 55.962 56.400 0.044 0.000 0.757 109 E CB 2.696 32.419 29.700 0.039 0.000 1.231 109 E HN 1.398 nan 8.360 nan 0.000 0.439 110 V N 0.620 120.559 119.914 0.041 0.000 0.582 110 V HA -0.381 3.739 4.120 -0.001 0.000 0.092 110 V C 0.111 176.235 176.094 0.050 0.000 1.874 110 V CA 2.030 64.357 62.300 0.044 0.000 3.418 110 V CB -1.049 30.799 31.823 0.041 0.000 0.707 110 V HN 0.828 nan 8.190 nan 0.000 0.732 111 E N 1.304 121.531 120.200 0.045 0.000 2.070 111 E HA 0.568 4.918 4.350 -0.001 0.000 0.261 111 E C -1.147 175.464 176.600 0.019 0.000 0.926 111 E CA -0.416 56.003 56.400 0.032 0.000 0.760 111 E CB 1.092 30.811 29.700 0.032 0.000 1.133 111 E HN 0.413 nan 8.360 nan 0.000 0.420 112 L N 2.152 123.379 121.223 0.006 0.000 2.331 112 L HA 0.357 4.696 4.340 -0.001 0.000 0.275 112 L C 0.079 176.916 176.870 -0.056 0.000 1.022 112 L CA -0.665 54.178 54.840 0.005 0.000 0.812 112 L CB 0.956 43.025 42.059 0.018 0.000 1.257 112 L HN 0.254 nan 8.230 nan 0.000 0.435 113 D N 1.416 121.799 120.400 -0.029 0.000 2.232 113 D HA 0.463 5.103 4.640 -0.001 0.000 0.242 113 D C -0.693 175.478 176.300 -0.216 0.000 1.093 113 D CA -0.090 53.831 54.000 -0.132 0.000 0.845 113 D CB 2.139 42.976 40.800 0.062 0.000 1.124 113 D HN 0.097 nan 8.370 nan 0.000 0.467 114 V N 3.244 122.928 119.914 -0.384 0.000 2.513 114 V HA 0.369 4.489 4.120 -0.001 0.000 0.299 114 V C -0.921 174.873 176.094 -0.501 0.000 1.035 114 V CA -0.706 61.376 62.300 -0.364 0.000 0.889 114 V CB 1.155 32.739 31.823 -0.398 0.000 0.988 114 V HN 0.389 nan 8.190 nan 0.000 0.440 115 Y N 2.460 122.731 120.300 -0.049 0.000 2.361 115 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 115 Y C -0.068 175.901 175.900 0.115 0.000 0.965 115 Y CA -0.911 57.253 58.100 0.108 0.000 1.091 115 Y CB 2.158 40.696 38.460 0.131 0.000 1.182 115 Y HN 0.341 nan 8.280 nan 0.000 0.450 116 V N 6.019 126.109 119.914 0.293 0.000 2.320 116 V HA 0.319 4.438 4.120 -0.001 0.000 0.265 116 V C -0.054 176.175 176.094 0.226 0.000 1.048 116 V CA -0.474 61.933 62.300 0.177 0.000 0.865 116 V CB -0.200 31.720 31.823 0.162 0.000 1.043 116 V HN 0.578 nan 8.190 nan 0.000 0.474 117 I N 4.174 124.902 120.570 0.263 0.000 2.354 117 I HA 0.783 4.953 4.170 -0.001 0.000 0.292 117 I C 0.787 176.963 176.117 0.099 0.000 0.989 117 I CA -0.046 61.370 61.300 0.193 0.000 1.188 117 I CB 1.716 39.887 38.000 0.286 0.000 1.342 117 I HN 0.657 nan 8.210 nan 0.000 0.457 118 G N 4.211 113.003 108.800 -0.014 0.000 2.733 118 G HA2 0.513 4.473 3.960 -0.001 0.000 0.288 118 G HA3 0.513 4.473 3.960 -0.001 0.000 0.288 118 G C -1.820 173.062 174.900 -0.031 0.000 1.373 118 G CA -0.448 44.647 45.100 -0.008 0.000 0.895 118 G HN 0.588 nan 8.290 nan 0.000 0.479 119 E N -0.249 119.945 120.200 -0.011 0.000 2.171 119 E HA 0.523 4.873 4.350 -0.001 0.000 0.271 119 E C 0.188 176.772 176.600 -0.026 0.000 0.916 119 E CA -0.611 55.783 56.400 -0.009 0.000 0.774 119 E CB 1.293 31.004 29.700 0.018 0.000 1.128 119 E HN 0.580 nan 8.360 nan 0.000 0.403 120 T N 1.427 115.961 114.554 -0.034 0.000 2.882 120 T HA 0.290 4.640 4.350 -0.001 0.000 0.287 120 T C -1.444 173.245 174.700 -0.018 0.000 1.014 120 T CA -1.512 60.566 62.100 -0.037 0.000 1.049 120 T CB 1.302 70.143 68.868 -0.045 0.000 1.001 120 T HN 0.378 nan 8.240 nan 0.000 0.525 121 P HA 0.005 nan 4.420 nan 0.000 0.231 121 P C 0.955 178.252 177.300 -0.006 0.000 1.158 121 P CA 0.577 63.671 63.100 -0.010 0.000 0.763 121 P CB -0.246 31.446 31.700 -0.013 0.000 0.805 122 A N -0.433 122.383 122.820 -0.007 0.000 2.275 122 A HA 0.470 4.789 4.320 -0.001 0.000 0.212 122 A C 1.618 179.206 177.584 0.006 0.000 1.201 122 A CA 0.595 52.631 52.037 -0.001 0.000 0.843 122 A CB -0.961 18.037 19.000 -0.002 0.000 0.873 122 A HN 0.255 nan 8.150 nan 0.000 0.492 123 G N -0.590 108.214 108.800 0.007 0.000 2.132 123 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.228 123 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.228 123 G C -0.292 174.623 174.900 0.026 0.000 1.000 123 G CA 0.150 45.260 45.100 0.016 0.000 0.693 123 G HN 0.471 nan 8.290 nan 0.000 0.515 124 N N -0.573 118.140 118.700 0.020 0.000 2.432 124 N HA 0.722 5.462 4.740 -0.001 0.000 0.292 124 N C 0.032 175.555 175.510 0.022 0.000 1.193 124 N CA -0.615 52.456 53.050 0.035 0.000 0.878 124 N CB 1.293 39.798 38.487 0.030 0.000 1.252 124 N HN 0.167 nan 8.380 nan 0.000 0.520 125 L N 1.101 122.356 121.223 0.055 0.000 2.275 125 L HA 0.763 5.103 4.340 -0.001 0.000 0.288 125 L C 0.196 176.970 176.870 -0.159 0.000 1.046 125 L CA -0.442 54.401 54.840 0.005 0.000 0.805 125 L CB 1.087 43.239 42.059 0.155 0.000 1.193 125 L HN 0.558 nan 8.230 nan 0.000 0.426 126 A N 2.277 124.912 122.820 -0.308 0.000 2.567 126 A HA 1.011 5.331 4.320 -0.001 0.000 0.289 126 A C -0.336 176.716 177.584 -0.885 0.000 1.177 126 A CA 0.056 51.721 52.037 -0.622 0.000 0.694 126 A CB 1.881 20.644 19.000 -0.395 0.000 1.292 126 A HN 0.838 nan 8.150 nan 0.000 0.425 127 G N -1.395 106.591 108.800 -1.358 0.000 2.368 127 G HA2 0.554 4.514 3.960 -0.001 0.000 0.269 127 G HA3 0.554 4.514 3.960 -0.001 0.000 0.269 127 G C -1.151 173.182 174.900 -0.945 0.000 1.291 127 G CA -0.031 44.490 45.100 -0.965 0.000 0.903 127 G HN 1.968 nan 8.290 nan 0.000 0.483 128 I N -1.714 118.702 120.570 -0.257 0.000 2.892 128 I HA 0.927 5.096 4.170 -0.001 0.000 0.306 128 I C -0.125 176.271 176.117 0.464 0.000 1.078 128 I CA -0.847 60.527 61.300 0.124 0.000 1.032 128 I CB 2.380 40.400 38.000 0.033 0.000 1.229 128 I HN 1.057 nan 8.210 nan 0.000 0.435 129 S N 1.850 117.828 115.700 0.464 0.000 2.564 129 S HA 0.833 5.303 4.470 -0.001 0.000 0.274 129 S C -0.623 174.049 174.600 0.120 0.000 1.124 129 S CA -0.481 57.817 58.200 0.163 0.000 0.869 129 S CB 2.190 65.317 63.200 -0.122 0.000 1.105 129 S HN 1.030 nan 8.310 nan 0.000 0.472 130 T N 0.337 114.816 114.554 -0.125 0.000 2.645 130 T HA 0.602 4.952 4.350 -0.001 0.000 0.300 130 T C -1.927 172.606 174.700 -0.279 0.000 1.210 130 T CA -0.714 61.266 62.100 -0.201 0.000 1.034 130 T CB 1.373 70.002 68.868 -0.399 0.000 1.537 130 T HN 0.782 nan 8.240 nan 0.000 0.492 131 K N 0.714 120.938 120.400 -0.293 0.000 2.385 131 K HA 0.804 5.123 4.320 -0.001 0.000 0.248 131 K C -1.634 174.893 176.600 -0.122 0.000 0.955 131 K CA -0.844 55.187 56.287 -0.426 0.000 0.816 131 K CB 2.526 34.358 32.500 -1.115 0.000 1.250 131 K HN 0.335 nan 8.250 nan 0.000 0.434 132 V N 1.788 121.678 119.914 -0.041 0.000 2.789 132 V HA 0.408 4.528 4.120 -0.001 0.000 0.311 132 V C -1.057 175.109 176.094 0.119 0.000 1.073 132 V CA -0.901 61.493 62.300 0.156 0.000 0.921 132 V CB 2.242 34.187 31.823 0.203 0.000 1.009 132 V HN 0.460 nan 8.190 nan 0.000 0.426 133 V N 3.835 123.851 119.914 0.170 0.000 2.444 133 V HA 0.539 4.659 4.120 -0.001 0.000 0.294 133 V C -0.530 175.624 176.094 0.099 0.000 1.022 133 V CA -0.526 61.854 62.300 0.132 0.000 0.850 133 V CB 1.696 33.618 31.823 0.166 0.000 0.992 133 V HN 0.970 nan 8.190 nan 0.000 0.426 134 E N 3.240 123.485 120.200 0.075 0.000 2.279 134 E HA 0.521 4.871 4.350 -0.001 0.000 0.252 134 E C -0.466 176.161 176.600 0.045 0.000 0.894 134 E CA -0.540 55.895 56.400 0.057 0.000 0.785 134 E CB 2.322 32.056 29.700 0.056 0.000 1.237 134 E HN 0.780 nan 8.360 nan 0.000 0.418 135 T N 0.000 114.577 114.554 0.038 0.000 3.816 135 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 135 T CA 0.000 62.118 62.100 0.030 0.000 1.349 135 T CB 0.000 68.886 68.868 0.030 0.000 0.612 135 T HN 0.000 nan 8.240 nan 0.000 0.658