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 3e81_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKEIKLILTD IDGVWTDGGM FYDQTGNEWK KFNTSDSAGI FWAHNKGIPV DATA SEQUENCE GILTGEKTEI VRRRAEKLKV DYLFQGVVDK LSAAEELCNE LGINLEQVAY DATA SEQUENCE IGDDLNDAKL LKRVGIAGVP ASAPFYIRRL STIFLEKRGG EGVFREFVEK DATA SEQUENCE VLGINLEDFI AVIQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 K N 1.833 122.222 120.400 -0.018 0.000 2.489 2 K HA 0.049 4.365 4.320 -0.007 0.000 0.278 2 K C -1.063 175.530 176.600 -0.013 0.000 1.000 2 K CA 0.402 56.684 56.287 -0.009 0.000 1.012 2 K CB 0.476 32.977 32.500 0.002 0.000 0.903 2 K HN 0.388 nan 8.250 nan 0.000 0.485 3 E N 3.294 123.492 120.200 -0.004 0.000 2.376 3 E HA 0.114 4.460 4.350 -0.007 0.000 0.266 3 E C -0.446 176.159 176.600 0.007 0.000 1.009 3 E CA 0.115 56.514 56.400 -0.001 0.000 0.902 3 E CB 0.505 30.208 29.700 0.005 0.000 0.972 3 E HN 0.311 nan 8.360 nan 0.000 0.439 4 I N 3.026 123.600 120.570 0.007 0.000 2.533 4 I HA 0.200 4.366 4.170 -0.007 0.000 0.290 4 I C 0.408 176.549 176.117 0.040 0.000 1.056 4 I CA -0.751 60.563 61.300 0.023 0.000 1.057 4 I CB 1.868 39.871 38.000 0.004 0.000 1.240 4 I HN 0.417 nan 8.210 nan 0.000 0.423 5 K N 4.004 124.440 120.400 0.060 0.000 2.373 5 K HA 0.382 4.698 4.320 -0.007 0.000 0.200 5 K C -0.439 176.226 176.600 0.109 0.000 1.054 5 K CA -0.011 56.319 56.287 0.073 0.000 1.065 5 K CB 1.022 33.559 32.500 0.062 0.000 0.886 5 K HN 0.482 nan 8.250 nan 0.000 0.546 6 L N 0.381 121.680 121.223 0.127 0.000 2.565 6 L HA 0.483 4.819 4.340 -0.007 0.000 0.261 6 L C -1.755 175.242 176.870 0.211 0.000 0.932 6 L CA -0.482 54.466 54.840 0.180 0.000 0.878 6 L CB 1.655 43.815 42.059 0.167 0.000 1.333 6 L HN -0.067 nan 8.230 nan 0.000 0.409 7 I N 5.683 126.415 120.570 0.270 0.000 2.362 7 I HA 0.480 4.646 4.170 -0.007 0.000 0.289 7 I C -0.756 175.620 176.117 0.430 0.000 0.994 7 I CA -0.458 61.050 61.300 0.347 0.000 1.158 7 I CB 1.502 39.703 38.000 0.335 0.000 1.315 7 I HN 0.481 nan 8.210 nan 0.000 0.451 8 L N 5.101 126.615 121.223 0.486 0.000 2.333 8 L HA 0.721 5.057 4.340 -0.007 0.000 0.269 8 L C -0.194 177.013 176.870 0.560 0.000 1.010 8 L CA -0.526 54.622 54.840 0.512 0.000 0.818 8 L CB 2.286 44.623 42.059 0.464 0.000 1.306 8 L HN 0.479 nan 8.230 nan 0.000 0.430 9 T N -0.327 114.473 114.554 0.410 0.000 2.982 9 T HA 0.246 4.592 4.350 -0.007 0.000 0.321 9 T C -1.287 173.436 174.700 0.037 0.000 1.229 9 T CA -0.589 61.605 62.100 0.157 0.000 1.044 9 T CB 1.773 70.797 68.868 0.260 0.000 1.184 9 T HN 0.676 nan 8.240 nan 0.000 0.477 10 D N 2.463 122.810 120.400 -0.088 0.000 2.377 10 D HA 0.369 5.005 4.640 -0.007 0.000 0.245 10 D C 0.979 177.133 176.300 -0.243 0.000 1.196 10 D CA -0.509 53.447 54.000 -0.072 0.000 0.962 10 D CB 0.561 41.335 40.800 -0.045 0.000 1.127 10 D HN 0.324 nan 8.370 nan 0.000 0.471 11 I N -0.121 120.326 120.570 -0.205 0.000 3.341 11 I HA 0.038 4.204 4.170 -0.007 0.000 0.243 11 I C 0.236 176.370 176.117 0.029 0.000 1.094 11 I CA 0.315 61.486 61.300 -0.216 0.000 1.507 11 I CB -0.959 36.938 38.000 -0.171 0.000 1.441 11 I HN 0.393 nan 8.210 nan 0.000 0.465 12 D N 1.879 122.297 120.400 0.029 0.000 2.450 12 D HA 0.256 4.892 4.640 -0.007 0.000 0.247 12 D C 1.145 177.476 176.300 0.051 0.000 1.162 12 D CA 1.218 55.249 54.000 0.052 0.000 0.879 12 D CB 1.017 41.839 40.800 0.038 0.000 1.163 12 D HN 0.584 nan 8.370 nan 0.000 0.472 13 G N 1.281 110.119 108.800 0.064 0.000 2.205 13 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.261 13 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.261 13 G C 0.849 175.792 174.900 0.072 0.000 0.980 13 G CA 0.411 45.542 45.100 0.051 0.000 0.632 13 G HN 0.470 nan 8.290 nan 0.000 0.533 14 V N -1.816 118.177 119.914 0.132 0.000 3.097 14 V HA 0.270 4.386 4.120 -0.007 0.000 0.223 14 V C 2.007 178.320 176.094 0.365 0.000 1.199 14 V CA 1.498 63.921 62.300 0.205 0.000 1.260 14 V CB -0.609 31.335 31.823 0.202 0.000 1.155 14 V HN 0.322 nan 8.190 nan 0.000 0.509 15 W N 2.137 123.490 121.300 0.088 0.000 2.699 15 W HA 0.178 4.834 4.660 -0.007 0.000 0.249 15 W C 1.214 177.837 176.519 0.173 0.000 1.280 15 W CA 1.028 58.472 57.345 0.165 0.000 1.345 15 W CB -0.687 28.907 29.460 0.223 0.000 1.128 15 W HN 0.458 nan 8.180 nan 0.000 0.642 16 T N -3.322 111.410 114.554 0.297 0.000 2.864 16 T HA 0.243 4.589 4.350 -0.007 0.000 0.289 16 T C 0.345 175.105 174.700 0.101 0.000 1.082 16 T CA -0.339 61.849 62.100 0.146 0.000 1.009 16 T CB 2.112 71.016 68.868 0.060 0.000 1.234 16 T HN -0.054 nan 8.240 nan 0.000 0.526 17 D N -1.028 119.411 120.400 0.064 0.000 2.324 17 D HA 0.256 4.892 4.640 -0.007 0.000 0.235 17 D C 1.556 177.860 176.300 0.008 0.000 1.095 17 D CA 0.509 54.530 54.000 0.035 0.000 0.871 17 D CB -0.677 40.138 40.800 0.025 0.000 0.906 17 D HN 1.345 nan 8.370 nan 0.000 0.522 18 G N -0.942 107.865 108.800 0.013 0.000 2.194 18 G HA2 -0.169 3.788 3.960 -0.007 0.000 0.236 18 G HA3 -0.169 3.788 3.960 -0.007 0.000 0.236 18 G C 0.666 175.537 174.900 -0.048 0.000 0.987 18 G CA -0.111 44.983 45.100 -0.009 0.000 0.635 18 G HN 0.783 nan 8.290 nan 0.000 0.520 19 G N 0.169 108.924 108.800 -0.075 0.000 2.365 19 G HA2 0.505 4.461 3.960 -0.007 0.000 0.249 19 G HA3 0.505 4.461 3.960 -0.007 0.000 0.249 19 G C 0.028 174.840 174.900 -0.146 0.000 1.288 19 G CA 0.092 45.061 45.100 -0.218 0.000 0.887 19 G HN 0.445 nan 8.290 nan 0.000 0.524 20 M N 2.441 121.922 119.600 -0.198 0.000 2.093 20 M HA 0.318 4.794 4.480 -0.007 0.000 0.297 20 M C -1.220 175.115 176.300 0.058 0.000 0.938 20 M CA -0.255 55.081 55.300 0.061 0.000 0.920 20 M CB 1.939 34.630 32.600 0.151 0.000 1.517 20 M HN 0.382 nan 8.290 nan 0.000 0.427 21 F N 2.799 122.922 119.950 0.289 0.000 2.411 21 F HA 0.453 4.976 4.527 -0.006 0.000 0.350 21 F C -0.486 175.655 175.800 0.569 0.000 1.114 21 F CA -0.422 57.746 58.000 0.280 0.000 1.135 21 F CB 0.623 39.695 39.000 0.121 0.000 1.120 21 F HN 0.345 nan 8.300 nan 0.000 0.495 22 Y N 2.345 122.807 120.300 0.271 0.000 2.393 22 Y HA 0.292 4.838 4.550 -0.007 0.000 0.341 22 Y C 0.159 176.191 175.900 0.219 0.000 0.988 22 Y CA -1.896 56.366 58.100 0.269 0.000 1.078 22 Y CB 1.204 39.749 38.460 0.142 0.000 1.203 22 Y HN 0.580 nan 8.280 nan 0.000 0.453 23 D N 0.065 120.720 120.400 0.424 0.000 2.589 23 D HA 0.136 4.772 4.640 -0.007 0.000 0.268 23 D C 0.232 176.652 176.300 0.200 0.000 1.182 23 D CA -0.379 53.776 54.000 0.258 0.000 1.087 23 D CB 0.693 41.675 40.800 0.302 0.000 1.186 23 D HN 0.366 nan 8.370 nan 0.000 0.620 24 Q N -1.132 118.755 119.800 0.143 0.000 2.403 24 Q HA 0.062 4.398 4.340 -0.007 0.000 0.203 24 Q C 0.964 177.018 176.000 0.091 0.000 0.932 24 Q CA 0.735 56.601 55.803 0.105 0.000 0.945 24 Q CB 0.393 29.176 28.738 0.075 0.000 1.045 24 Q HN 0.754 nan 8.270 nan 0.000 0.511 25 T N -5.389 109.227 114.554 0.103 0.000 3.043 25 T HA 0.381 4.727 4.350 -0.007 0.000 0.272 25 T C 1.165 175.887 174.700 0.037 0.000 0.990 25 T CA 0.570 62.711 62.100 0.068 0.000 0.897 25 T CB 0.898 69.810 68.868 0.072 0.000 1.111 25 T HN 0.262 nan 8.240 nan 0.000 0.529 26 G N 1.391 110.210 108.800 0.032 0.000 2.179 26 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.220 26 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.220 26 G C -0.089 174.760 174.900 -0.084 0.000 0.990 26 G CA -0.136 44.945 45.100 -0.032 0.000 0.646 26 G HN 0.720 nan 8.290 nan 0.000 0.517 27 N N 0.798 119.474 118.700 -0.039 0.000 2.445 27 N HA 0.597 5.333 4.740 -0.007 0.000 0.264 27 N C -0.155 175.261 175.510 -0.158 0.000 1.227 27 N CA 0.176 53.110 53.050 -0.194 0.000 0.963 27 N CB 1.168 39.482 38.487 -0.288 0.000 1.188 27 N HN 0.526 nan 8.380 nan 0.000 0.491 28 E N 0.128 120.080 120.200 -0.414 0.000 2.366 28 E HA 0.335 4.681 4.350 -0.007 0.000 0.278 28 E C -1.364 175.145 176.600 -0.152 0.000 0.923 28 E CA -0.668 55.702 56.400 -0.049 0.000 0.761 28 E CB 1.291 30.907 29.700 -0.139 0.000 1.231 28 E HN 0.456 nan 8.360 nan 0.000 0.443 29 W N 2.171 123.542 121.300 0.119 0.000 2.882 29 W HA 0.510 5.165 4.660 -0.007 0.000 0.345 29 W C -0.429 176.182 176.519 0.153 0.000 1.125 29 W CA -0.867 56.517 57.345 0.065 0.000 1.167 29 W CB 2.320 31.715 29.460 -0.108 0.000 1.431 29 W HN 0.340 nan 8.180 nan 0.000 0.543 30 K N 1.257 121.773 120.400 0.193 0.000 2.385 30 K HA 0.358 4.674 4.320 -0.007 0.000 0.248 30 K C -0.777 175.708 176.600 -0.192 0.000 0.955 30 K CA -1.064 55.219 56.287 -0.007 0.000 0.816 30 K CB 3.157 35.435 32.500 -0.370 0.000 1.250 30 K HN 0.178 nan 8.250 nan 0.000 0.434 31 K N 3.043 123.363 120.400 -0.134 0.000 2.367 31 K HA 0.279 4.595 4.320 -0.007 0.000 0.263 31 K C -1.200 175.287 176.600 -0.188 0.000 1.000 31 K CA -0.424 55.798 56.287 -0.108 0.000 0.891 31 K CB 0.421 32.972 32.500 0.086 0.000 1.117 31 K HN 0.296 nan 8.250 nan 0.000 0.443 32 F N 1.502 121.538 119.950 0.144 0.000 2.380 32 F HA 0.324 4.849 4.527 -0.005 0.000 0.319 32 F C 0.898 176.741 175.800 0.072 0.000 1.113 32 F CA -0.754 57.327 58.000 0.133 0.000 1.056 32 F CB 0.627 39.713 39.000 0.143 0.000 1.289 32 F HN 0.462 nan 8.300 nan 0.000 0.515 33 N N -0.127 118.721 118.700 0.247 0.000 2.399 33 N HA 0.093 4.829 4.740 -0.007 0.000 0.280 33 N C 0.529 176.068 175.510 0.049 0.000 1.008 33 N CA -0.024 53.093 53.050 0.111 0.000 0.894 33 N CB 1.720 40.251 38.487 0.072 0.000 1.273 33 N HN 0.653 nan 8.380 nan 0.000 0.486 34 T N 1.393 115.970 114.554 0.038 0.000 2.897 34 T HA -0.144 4.202 4.350 -0.007 0.000 0.271 34 T C 1.752 176.434 174.700 -0.030 0.000 1.084 34 T CA 2.069 64.167 62.100 -0.003 0.000 1.123 34 T CB -0.005 68.864 68.868 0.002 0.000 0.865 34 T HN 0.542 nan 8.240 nan 0.000 0.496 35 S N 0.526 116.218 115.700 -0.014 0.000 2.387 35 S HA -0.162 4.304 4.470 -0.007 0.000 0.230 35 S C 1.699 176.286 174.600 -0.022 0.000 1.035 35 S CA 1.739 59.933 58.200 -0.011 0.000 1.014 35 S CB -0.563 62.640 63.200 0.006 0.000 0.836 35 S HN 0.578 nan 8.310 nan 0.000 0.466 36 D N 0.678 121.035 120.400 -0.072 0.000 2.310 36 D HA 0.015 4.651 4.640 -0.007 0.000 0.212 36 D C 1.973 178.215 176.300 -0.097 0.000 0.965 36 D CA 0.643 54.577 54.000 -0.110 0.000 0.879 36 D CB -0.307 40.254 40.800 -0.398 0.000 0.921 36 D HN 0.409 nan 8.370 nan 0.000 0.510 37 S N 0.634 116.261 115.700 -0.122 0.000 2.419 37 S HA -0.122 4.344 4.470 -0.007 0.000 0.233 37 S C 2.082 176.676 174.600 -0.009 0.000 1.016 37 S CA 0.836 58.984 58.200 -0.087 0.000 0.974 37 S CB 0.011 63.160 63.200 -0.085 0.000 0.786 37 S HN 0.360 nan 8.310 nan 0.000 0.492 38 A N 1.439 124.260 122.820 0.001 0.000 2.067 38 A HA 0.173 4.489 4.320 -0.007 0.000 0.219 38 A C 2.261 179.930 177.584 0.141 0.000 1.158 38 A CA 1.343 53.387 52.037 0.012 0.000 0.661 38 A CB -1.119 17.893 19.000 0.021 0.000 0.801 38 A HN 0.507 nan 8.150 nan 0.000 0.452 39 G N 0.344 109.243 108.800 0.165 0.000 2.422 39 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.218 39 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.218 39 G C 1.355 176.369 174.900 0.191 0.000 1.146 39 G CA 1.149 46.320 45.100 0.119 0.000 0.769 39 G HN 0.380 nan 8.290 nan 0.000 0.547 40 I N 0.284 120.980 120.570 0.211 0.000 2.252 40 I HA -0.043 4.123 4.170 -0.007 0.000 0.245 40 I C 2.406 178.445 176.117 -0.130 0.000 1.102 40 I CA 0.572 61.866 61.300 -0.011 0.000 1.385 40 I CB -1.333 36.623 38.000 -0.072 0.000 1.064 40 I HN 0.194 nan 8.210 nan 0.000 0.414 41 F N 1.067 120.914 119.950 -0.171 0.000 2.065 41 F HA -0.256 4.264 4.527 -0.011 0.000 0.298 41 F C 2.400 178.099 175.800 -0.169 0.000 1.112 41 F CA 1.704 59.564 58.000 -0.233 0.000 1.212 41 F CB -0.669 38.079 39.000 -0.420 0.000 0.975 41 F HN -0.014 nan 8.300 nan 0.000 0.476 42 W N 0.101 121.360 121.300 -0.068 0.000 2.381 42 W HA -0.073 4.588 4.660 0.002 0.000 0.301 42 W C 2.649 179.067 176.519 -0.168 0.000 1.205 42 W CA 1.184 58.429 57.345 -0.166 0.000 1.285 42 W CB -0.875 28.576 29.460 -0.016 0.000 1.133 42 W HN 0.118 nan 8.180 nan 0.000 0.521 43 A N -0.068 122.822 122.820 0.117 0.000 1.865 43 A HA -0.255 4.061 4.320 -0.007 0.000 0.217 43 A C 1.543 179.201 177.584 0.124 0.000 1.191 43 A CA 1.961 54.054 52.037 0.093 0.000 0.623 43 A CB -1.378 17.677 19.000 0.091 0.000 0.826 43 A HN 0.487 nan 8.150 nan 0.000 0.444 44 H N -1.066 117.983 119.070 -0.034 0.000 2.423 44 H HA -0.091 4.460 4.556 -0.009 0.000 0.297 44 H C 2.211 177.452 175.328 -0.144 0.000 1.075 44 H CA 0.704 56.708 56.048 -0.074 0.000 1.342 44 H CB 0.026 29.747 29.762 -0.068 0.000 1.395 44 H HN 0.591 nan 8.280 nan 0.000 0.530 45 N N 1.055 119.659 118.700 -0.160 0.000 2.223 45 N HA -0.141 4.595 4.740 -0.007 0.000 0.185 45 N C 0.936 176.416 175.510 -0.049 0.000 1.016 45 N CA 0.927 53.843 53.050 -0.224 0.000 0.863 45 N CB 0.200 38.420 38.487 -0.445 0.000 0.983 45 N HN 0.236 nan 8.380 nan 0.000 0.429 46 K N 0.058 120.464 120.400 0.010 0.000 2.417 46 K HA 0.116 4.432 4.320 -0.007 0.000 0.196 46 K C 0.724 177.344 176.600 0.033 0.000 1.023 46 K CA 0.378 56.683 56.287 0.030 0.000 1.122 46 K CB 0.047 32.571 32.500 0.040 0.000 0.850 46 K HN 0.328 nan 8.250 nan 0.000 0.521 47 G N 2.025 110.847 108.800 0.037 0.000 2.221 47 G HA2 -0.211 3.746 3.960 -0.007 0.000 0.265 47 G HA3 -0.211 3.746 3.960 -0.007 0.000 0.265 47 G C -0.059 174.881 174.900 0.068 0.000 1.041 47 G CA -0.162 44.958 45.100 0.034 0.000 0.807 47 G HN 0.182 nan 8.290 nan 0.000 0.502 48 I N 0.922 121.562 120.570 0.117 0.000 2.354 48 I HA 0.392 4.558 4.170 -0.007 0.000 0.292 48 I C -1.971 174.286 176.117 0.234 0.000 0.989 48 I CA -3.125 58.262 61.300 0.145 0.000 1.188 48 I CB 1.381 39.454 38.000 0.122 0.000 1.342 48 I HN -0.126 nan 8.210 nan 0.000 0.457 49 P HA 0.333 nan 4.420 nan 0.000 0.276 49 P C -0.691 176.801 177.300 0.320 0.000 1.244 49 P CA -0.369 62.894 63.100 0.272 0.000 0.801 49 P CB 1.169 33.023 31.700 0.256 0.000 1.006 50 V N 1.222 121.333 119.914 0.328 0.000 2.540 50 V HA 0.751 4.867 4.120 -0.007 0.000 0.302 50 V C 0.523 176.827 176.094 0.349 0.000 1.035 50 V CA -0.392 62.118 62.300 0.350 0.000 0.873 50 V CB 1.775 33.799 31.823 0.335 0.000 0.992 50 V HN 0.793 nan 8.190 nan 0.000 0.428 51 G N 3.728 112.768 108.800 0.399 0.000 2.524 51 G HA2 0.780 4.736 3.960 -0.007 0.000 0.310 51 G HA3 0.780 4.736 3.960 -0.007 0.000 0.310 51 G C -1.214 173.840 174.900 0.255 0.000 1.279 51 G CA -0.653 44.684 45.100 0.396 0.000 0.974 51 G HN 0.595 nan 8.290 nan 0.000 0.484 52 I N 1.193 121.847 120.570 0.141 0.000 2.359 52 I HA 0.345 4.511 4.170 -0.007 0.000 0.294 52 I C -0.421 175.781 176.117 0.143 0.000 0.987 52 I CA -0.525 60.776 61.300 0.002 0.000 1.225 52 I CB 1.745 39.607 38.000 -0.230 0.000 1.366 52 I HN 0.064 nan 8.210 nan 0.000 0.466 53 L N 6.021 127.330 121.223 0.144 0.000 2.316 53 L HA 0.486 4.822 4.340 -0.007 0.000 0.280 53 L C -0.197 176.724 176.870 0.084 0.000 1.006 53 L CA -0.206 54.723 54.840 0.149 0.000 0.836 53 L CB 1.676 43.798 42.059 0.106 0.000 1.221 53 L HN 0.526 nan 8.230 nan 0.000 0.418 54 T N 0.967 115.555 114.554 0.057 0.000 2.876 54 T HA 0.458 4.804 4.350 -0.007 0.000 0.289 54 T C 0.979 175.700 174.700 0.036 0.000 1.014 54 T CA -0.033 62.082 62.100 0.026 0.000 0.986 54 T CB 1.866 70.723 68.868 -0.019 0.000 1.021 54 T HN 0.672 nan 8.240 nan 0.000 0.458 55 G N 2.462 111.281 108.800 0.032 0.000 2.511 55 G HA2 0.072 4.028 3.960 -0.007 0.000 0.217 55 G HA3 0.072 4.028 3.960 -0.007 0.000 0.217 55 G C 0.531 175.448 174.900 0.028 0.000 1.133 55 G CA 0.268 45.385 45.100 0.029 0.000 0.792 55 G HN 0.622 nan 8.290 nan 0.000 0.539 56 E N -0.161 120.056 120.200 0.027 0.000 2.342 56 E HA 0.392 4.738 4.350 -0.007 0.000 0.257 56 E C -0.483 176.130 176.600 0.021 0.000 1.150 56 E CA -0.178 56.239 56.400 0.028 0.000 0.926 56 E CB 1.262 30.983 29.700 0.034 0.000 1.074 56 E HN 0.143 nan 8.360 nan 0.000 0.449 57 K N 0.851 121.260 120.400 0.015 0.000 2.668 57 K HA 0.249 4.565 4.320 -0.007 0.000 0.246 57 K C -1.501 175.097 176.600 -0.003 0.000 0.976 57 K CA -0.204 56.087 56.287 0.007 0.000 0.902 57 K CB 0.760 33.264 32.500 0.007 0.000 1.172 57 K HN 0.629 nan 8.250 nan 0.000 0.452 58 T N -0.400 114.152 114.554 -0.003 0.000 2.900 58 T HA 0.189 4.535 4.350 -0.007 0.000 0.303 58 T C 0.679 175.370 174.700 -0.015 0.000 1.142 58 T CA -0.746 61.347 62.100 -0.012 0.000 1.007 58 T CB 1.707 70.577 68.868 0.002 0.000 1.156 58 T HN 0.462 nan 8.240 nan 0.000 0.490 59 E N 1.113 121.293 120.200 -0.034 0.000 2.150 59 E HA -0.021 4.325 4.350 -0.007 0.000 0.193 59 E C 1.571 178.164 176.600 -0.012 0.000 0.985 59 E CA 1.207 57.587 56.400 -0.034 0.000 0.814 59 E CB -0.718 28.948 29.700 -0.056 0.000 0.752 59 E HN 0.737 nan 8.360 nan 0.000 0.466 60 I N -0.288 120.282 120.570 0.001 0.000 2.113 60 I HA -0.339 3.827 4.170 -0.007 0.000 0.242 60 I C 2.201 178.417 176.117 0.165 0.000 1.064 60 I CA 1.382 62.731 61.300 0.082 0.000 1.320 60 I CB -0.416 37.639 38.000 0.092 0.000 1.028 60 I HN 0.062 nan 8.210 nan 0.000 0.406 61 V N 0.323 120.315 119.914 0.129 0.000 2.453 61 V HA -0.194 3.923 4.120 -0.007 0.000 0.247 61 V C 2.576 178.655 176.094 -0.025 0.000 1.048 61 V CA 1.498 63.851 62.300 0.088 0.000 1.049 61 V CB -0.748 31.107 31.823 0.054 0.000 0.672 61 V HN 0.380 nan 8.190 nan 0.000 0.457 62 R N 0.310 120.796 120.500 -0.024 0.000 2.091 62 R HA -0.213 4.123 4.340 -0.007 0.000 0.238 62 R C 2.495 178.768 176.300 -0.046 0.000 1.136 62 R CA 2.091 58.163 56.100 -0.046 0.000 0.959 62 R CB -0.228 30.048 30.300 -0.040 0.000 0.856 62 R HN 0.405 nan 8.270 nan 0.000 0.437 63 R N -0.091 120.393 120.500 -0.027 0.000 2.092 63 R HA -0.130 4.206 4.340 -0.007 0.000 0.231 63 R C 2.332 178.602 176.300 -0.051 0.000 1.119 63 R CA 1.410 57.493 56.100 -0.027 0.000 0.970 63 R CB -0.125 30.171 30.300 -0.006 0.000 0.864 63 R HN 0.001 nan 8.270 nan 0.000 0.440 64 R N 0.514 120.961 120.500 -0.090 0.000 2.075 64 R HA 0.012 4.348 4.340 -0.007 0.000 0.232 64 R C 1.917 178.131 176.300 -0.143 0.000 1.126 64 R CA 1.846 57.810 56.100 -0.227 0.000 0.963 64 R CB -0.657 29.233 30.300 -0.683 0.000 0.858 64 R HN 0.305 nan 8.270 nan 0.000 0.435 65 A N 0.358 123.106 122.820 -0.120 0.000 1.933 65 A HA -0.191 4.125 4.320 -0.007 0.000 0.218 65 A C 2.121 179.680 177.584 -0.042 0.000 1.175 65 A CA 1.711 53.703 52.037 -0.074 0.000 0.628 65 A CB -0.625 18.310 19.000 -0.109 0.000 0.814 65 A HN 0.591 nan 8.150 nan 0.000 0.444 66 E N -0.285 119.886 120.200 -0.049 0.000 2.051 66 E HA -0.265 4.081 4.350 -0.007 0.000 0.192 66 E C 2.021 178.608 176.600 -0.023 0.000 0.991 66 E CA 1.601 57.980 56.400 -0.035 0.000 0.799 66 E CB -0.094 29.585 29.700 -0.035 0.000 0.748 66 E HN 0.444 nan 8.360 nan 0.000 0.449 67 K N 0.160 120.542 120.400 -0.031 0.000 2.097 67 K HA -0.124 4.192 4.320 -0.007 0.000 0.206 67 K C 1.591 178.183 176.600 -0.015 0.000 1.049 67 K CA 1.030 57.302 56.287 -0.025 0.000 0.933 67 K CB -0.103 32.375 32.500 -0.038 0.000 0.717 67 K HN 0.126 nan 8.250 nan 0.000 0.442 68 L N 1.169 122.387 121.223 -0.010 0.000 2.592 68 L HA 0.212 4.548 4.340 -0.007 0.000 0.227 68 L C -0.150 176.748 176.870 0.046 0.000 1.127 68 L CA 0.663 55.509 54.840 0.010 0.000 0.884 68 L CB -0.342 41.725 42.059 0.013 0.000 1.065 68 L HN 0.171 nan 8.230 nan 0.000 0.457 69 K N -0.907 119.520 120.400 0.044 0.000 3.077 69 K HA -0.163 4.153 4.320 -0.007 0.000 0.264 69 K C 0.026 176.701 176.600 0.125 0.000 1.008 69 K CA 0.007 56.338 56.287 0.074 0.000 0.740 69 K CB -2.082 30.481 32.500 0.104 0.000 1.273 69 K HN 0.067 nan 8.250 nan 0.000 0.477 70 V N 1.560 121.518 119.914 0.073 0.000 2.763 70 V HA -0.095 4.021 4.120 -0.007 0.000 0.306 70 V C 1.772 177.866 176.094 0.001 0.000 1.059 70 V CA 0.451 62.796 62.300 0.075 0.000 1.138 70 V CB 0.980 32.833 31.823 0.049 0.000 0.940 70 V HN 0.313 nan 8.190 nan 0.000 0.489 71 D N 2.244 122.628 120.400 -0.027 0.000 2.137 71 D HA -0.027 4.609 4.640 -0.007 0.000 0.202 71 D C -0.200 175.755 176.300 -0.575 0.000 0.970 71 D CA 1.701 55.502 54.000 -0.333 0.000 0.837 71 D CB 0.250 40.789 40.800 -0.435 0.000 0.981 71 D HN 0.615 nan 8.370 nan 0.000 0.475 72 Y N -0.219 120.077 120.300 -0.007 0.000 2.442 72 Y HA 0.449 4.997 4.550 -0.004 0.000 0.344 72 Y C -0.590 175.164 175.900 -0.243 0.000 0.976 72 Y CA -1.260 56.743 58.100 -0.160 0.000 1.040 72 Y CB 2.107 40.547 38.460 -0.034 0.000 1.228 72 Y HN -0.240 nan 8.280 nan 0.000 0.451 73 L N 4.193 125.230 121.223 -0.311 0.000 2.372 73 L HA 0.640 4.976 4.340 -0.007 0.000 0.274 73 L C -2.115 174.456 176.870 -0.498 0.000 0.988 73 L CA -0.858 53.810 54.840 -0.286 0.000 0.833 73 L CB 0.359 42.307 42.059 -0.185 0.000 1.236 73 L HN 0.427 nan 8.230 nan 0.000 0.410 74 F N 3.677 123.634 119.950 0.012 0.000 2.402 74 F HA 0.594 5.118 4.527 -0.005 0.000 0.355 74 F C 0.371 176.160 175.800 -0.019 0.000 1.123 74 F CA -0.379 57.619 58.000 -0.003 0.000 1.021 74 F CB 1.546 40.539 39.000 -0.011 0.000 1.160 74 F HN 0.437 nan 8.300 nan 0.000 0.451 75 Q N 0.825 120.696 119.800 0.119 0.000 2.297 75 Q HA 0.542 4.878 4.340 -0.007 0.000 0.269 75 Q C 0.703 176.742 176.000 0.065 0.000 1.051 75 Q CA -0.637 55.204 55.803 0.063 0.000 0.869 75 Q CB 2.056 30.806 28.738 0.019 0.000 1.346 75 Q HN 0.946 nan 8.270 nan 0.000 0.457 76 G N 0.330 109.156 108.800 0.042 0.000 2.249 76 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.273 76 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.273 76 G C -0.013 174.906 174.900 0.032 0.000 1.036 76 G CA 0.151 45.271 45.100 0.033 0.000 0.824 76 G HN 0.344 nan 8.290 nan 0.000 0.504 77 V N 0.041 119.977 119.914 0.037 0.000 2.470 77 V HA 0.270 4.386 4.120 -0.007 0.000 0.276 77 V C 1.530 177.625 176.094 0.000 0.000 1.040 77 V CA 0.535 62.843 62.300 0.015 0.000 1.008 77 V CB 1.396 33.224 31.823 0.009 0.000 0.990 77 V HN 0.449 nan 8.190 nan 0.000 0.477 78 V N 2.999 122.906 119.914 -0.011 0.000 2.992 78 V HA 0.191 4.307 4.120 -0.007 0.000 0.250 78 V C 0.623 176.703 176.094 -0.024 0.000 1.090 78 V CA 1.184 63.477 62.300 -0.011 0.000 1.101 78 V CB 0.484 32.301 31.823 -0.009 0.000 0.743 78 V HN 0.952 nan 8.190 nan 0.000 0.468 79 D N -0.189 120.185 120.400 -0.044 0.000 2.408 79 D HA 0.260 4.896 4.640 -0.007 0.000 0.261 79 D C 0.884 177.128 176.300 -0.093 0.000 1.190 79 D CA -0.276 53.689 54.000 -0.059 0.000 0.910 79 D CB 1.288 42.053 40.800 -0.058 0.000 1.097 79 D HN 0.220 nan 8.370 nan 0.000 0.522 80 K N 1.714 122.056 120.400 -0.097 0.000 2.148 80 K HA -0.093 4.223 4.320 -0.007 0.000 0.204 80 K C 1.758 178.236 176.600 -0.204 0.000 1.050 80 K CA 0.494 56.689 56.287 -0.154 0.000 0.942 80 K CB 0.302 32.711 32.500 -0.151 0.000 0.724 80 K HN 0.273 nan 8.250 nan 0.000 0.446 81 L N 1.139 122.266 121.223 -0.159 0.000 2.017 81 L HA -0.140 4.196 4.340 -0.007 0.000 0.208 81 L C 2.029 178.812 176.870 -0.145 0.000 1.073 81 L CA 1.803 56.552 54.840 -0.151 0.000 0.745 81 L CB -0.579 41.419 42.059 -0.102 0.000 0.894 81 L HN -0.049 nan 8.230 nan 0.000 0.432 82 S N -0.181 115.442 115.700 -0.128 0.000 2.368 82 S HA -0.144 4.322 4.470 -0.007 0.000 0.225 82 S C 2.093 176.588 174.600 -0.175 0.000 1.030 82 S CA 1.134 59.258 58.200 -0.126 0.000 0.999 82 S CB -0.615 62.523 63.200 -0.102 0.000 0.844 82 S HN 0.698 nan 8.310 nan 0.000 0.459 83 A N 1.583 124.271 122.820 -0.219 0.000 1.883 83 A HA 0.040 4.356 4.320 -0.007 0.000 0.217 83 A C 2.362 179.727 177.584 -0.365 0.000 1.186 83 A CA 1.847 53.681 52.037 -0.340 0.000 0.624 83 A CB -1.166 17.605 19.000 -0.381 0.000 0.822 83 A HN 0.525 nan 8.150 nan 0.000 0.444 84 A N -0.327 122.320 122.820 -0.288 0.000 1.902 84 A HA -0.189 4.127 4.320 -0.007 0.000 0.217 84 A C 1.932 179.406 177.584 -0.184 0.000 1.181 84 A CA 1.705 53.598 52.037 -0.240 0.000 0.623 84 A CB -0.585 18.275 19.000 -0.233 0.000 0.818 84 A HN 0.640 nan 8.150 nan 0.000 0.443 85 E N -0.781 119.324 120.200 -0.158 0.000 2.110 85 E HA -0.231 4.115 4.350 -0.007 0.000 0.193 85 E C 2.073 178.602 176.600 -0.118 0.000 0.988 85 E CA 1.295 57.626 56.400 -0.115 0.000 0.804 85 E CB -0.122 29.520 29.700 -0.096 0.000 0.745 85 E HN 0.833 nan 8.360 nan 0.000 0.458 86 E N 0.622 120.730 120.200 -0.153 0.000 2.072 86 E HA -0.201 4.145 4.350 -0.007 0.000 0.191 86 E C 2.116 178.625 176.600 -0.152 0.000 0.985 86 E CA 0.586 56.899 56.400 -0.144 0.000 0.801 86 E CB 0.047 29.644 29.700 -0.170 0.000 0.750 86 E HN 0.101 nan 8.360 nan 0.000 0.452 87 L N 0.676 121.770 121.223 -0.214 0.000 2.093 87 L HA -0.126 4.210 4.340 -0.007 0.000 0.208 87 L C 2.222 179.012 176.870 -0.134 0.000 1.085 87 L CA 1.483 56.195 54.840 -0.213 0.000 0.755 87 L CB -0.676 41.202 42.059 -0.301 0.000 0.904 87 L HN 0.315 nan 8.230 nan 0.000 0.435 88 C N -0.086 119.151 119.300 -0.104 0.000 2.413 88 C HA -0.150 4.306 4.460 -0.007 0.000 0.276 88 C C 2.541 177.505 174.990 -0.043 0.000 1.248 88 C CA 1.049 60.034 59.018 -0.056 0.000 1.742 88 C CB -1.453 26.260 27.740 -0.045 0.000 2.017 88 C HN 0.633 nan 8.230 nan 0.000 0.481 89 N N 0.835 119.503 118.700 -0.053 0.000 2.061 89 N HA -0.165 4.571 4.740 -0.007 0.000 0.193 89 N C 1.642 177.136 175.510 -0.026 0.000 1.030 89 N CA 1.594 54.622 53.050 -0.038 0.000 0.856 89 N CB -0.465 37.995 38.487 -0.044 0.000 1.023 89 N HN 0.578 nan 8.380 nan 0.000 0.424 90 E N 0.244 120.422 120.200 -0.036 0.000 2.110 90 E HA -0.038 4.309 4.350 -0.007 0.000 0.193 90 E C 1.423 178.026 176.600 0.006 0.000 0.988 90 E CA 0.949 57.340 56.400 -0.015 0.000 0.804 90 E CB -0.096 29.589 29.700 -0.026 0.000 0.745 90 E HN 0.373 nan 8.360 nan 0.000 0.458 91 L N -1.385 119.839 121.223 0.001 0.000 2.567 91 L HA 0.284 4.620 4.340 -0.007 0.000 0.225 91 L C 1.303 178.189 176.870 0.025 0.000 1.119 91 L CA 0.256 55.114 54.840 0.030 0.000 0.871 91 L CB 0.110 42.195 42.059 0.043 0.000 1.036 91 L HN 0.357 nan 8.230 nan 0.000 0.459 92 G N 1.770 110.576 108.800 0.011 0.000 2.198 92 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.257 92 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.257 92 G C 0.148 175.055 174.900 0.012 0.000 1.042 92 G CA 0.670 45.776 45.100 0.010 0.000 0.791 92 G HN 0.478 nan 8.290 nan 0.000 0.502 93 I N -3.912 116.664 120.570 0.010 0.000 3.170 93 I HA 0.739 4.905 4.170 -0.007 0.000 0.312 93 I C -0.175 175.945 176.117 0.005 0.000 1.085 93 I CA -1.618 59.690 61.300 0.013 0.000 0.999 93 I CB 2.025 40.040 38.000 0.026 0.000 1.233 93 I HN 0.023 nan 8.210 nan 0.000 0.467 94 N N 1.083 119.789 118.700 0.009 0.000 2.443 94 N HA 0.405 5.141 4.740 -0.007 0.000 0.293 94 N C 0.511 176.026 175.510 0.010 0.000 1.159 94 N CA -0.605 52.448 53.050 0.005 0.000 0.904 94 N CB 2.368 40.859 38.487 0.007 0.000 1.214 94 N HN 0.808 nan 8.380 nan 0.000 0.513 95 L N 1.310 122.535 121.223 0.003 0.000 2.261 95 L HA -0.149 4.187 4.340 -0.007 0.000 0.216 95 L C 1.966 178.854 176.870 0.030 0.000 1.114 95 L CA 1.042 55.888 54.840 0.010 0.000 0.777 95 L CB -0.204 41.852 42.059 -0.004 0.000 0.910 95 L HN 0.665 nan 8.230 nan 0.000 0.440 96 E N 0.457 120.672 120.200 0.025 0.000 2.265 96 E HA -0.231 4.115 4.350 -0.007 0.000 0.196 96 E C 1.703 178.326 176.600 0.039 0.000 0.996 96 E CA 1.188 57.606 56.400 0.031 0.000 0.832 96 E CB 0.071 29.784 29.700 0.022 0.000 0.756 96 E HN 0.490 nan 8.360 nan 0.000 0.491 97 Q N -0.596 119.227 119.800 0.039 0.000 2.246 97 Q HA 0.200 4.536 4.340 -0.007 0.000 0.202 97 Q C -0.838 175.201 176.000 0.065 0.000 0.883 97 Q CA -0.260 55.570 55.803 0.045 0.000 0.952 97 Q CB 1.404 30.165 28.738 0.038 0.000 1.078 97 Q HN 0.025 nan 8.270 nan 0.000 0.493 98 V N 0.738 120.700 119.914 0.080 0.000 2.513 98 V HA 0.640 4.756 4.120 -0.007 0.000 0.299 98 V C -0.364 175.830 176.094 0.167 0.000 1.035 98 V CA -0.917 61.456 62.300 0.122 0.000 0.889 98 V CB 1.640 33.530 31.823 0.110 0.000 0.988 98 V HN 0.140 nan 8.190 nan 0.000 0.440 99 A N 4.288 127.241 122.820 0.222 0.000 2.288 99 A HA 0.763 5.079 4.320 -0.007 0.000 0.320 99 A C -1.385 176.527 177.584 0.546 0.000 1.217 99 A CA -0.400 51.839 52.037 0.336 0.000 0.840 99 A CB 0.585 19.674 19.000 0.149 0.000 1.179 99 A HN 0.812 nan 8.150 nan 0.000 0.504 100 Y N 2.193 122.721 120.300 0.380 0.000 2.409 100 Y HA 0.677 5.222 4.550 -0.007 0.000 0.343 100 Y C -0.921 174.963 175.900 -0.026 0.000 0.973 100 Y CA -1.386 56.844 58.100 0.218 0.000 1.064 100 Y CB 1.556 40.084 38.460 0.114 0.000 1.207 100 Y HN 0.687 nan 8.280 nan 0.000 0.452 101 I N 5.535 125.563 120.570 -0.902 0.000 2.436 101 I HA 0.843 5.009 4.170 -0.007 0.000 0.289 101 I C -0.606 174.890 176.117 -1.036 0.000 1.010 101 I CA -0.245 60.437 61.300 -1.030 0.000 1.098 101 I CB 1.152 38.462 38.000 -1.148 0.000 1.266 101 I HN 0.796 nan 8.210 nan 0.000 0.434 102 G N 4.486 112.883 108.800 -0.671 0.000 2.708 102 G HA2 0.367 4.323 3.960 -0.007 0.000 0.289 102 G HA3 0.367 4.323 3.960 -0.007 0.000 0.289 102 G C -0.972 173.834 174.900 -0.156 0.000 1.416 102 G CA -0.175 44.712 45.100 -0.356 0.000 0.829 102 G HN 0.613 nan 8.290 nan 0.000 0.480 103 D N -1.455 118.909 120.400 -0.060 0.000 2.516 103 D HA 0.186 4.822 4.640 -0.007 0.000 0.241 103 D C -0.517 175.784 176.300 0.002 0.000 1.246 103 D CA 0.098 54.079 54.000 -0.032 0.000 0.808 103 D CB 1.191 41.977 40.800 -0.023 0.000 1.147 103 D HN 0.243 nan 8.370 nan 0.000 0.527 104 D N -0.262 120.152 120.400 0.024 0.000 2.752 104 D HA 0.297 4.933 4.640 -0.007 0.000 0.313 104 D C 1.608 177.939 176.300 0.052 0.000 1.225 104 D CA -0.614 53.409 54.000 0.038 0.000 0.976 104 D CB 1.510 42.331 40.800 0.034 0.000 1.443 104 D HN -0.171 nan 8.370 nan 0.000 0.515 105 L N 0.720 121.975 121.223 0.053 0.000 2.043 105 L HA -0.223 4.113 4.340 -0.007 0.000 0.212 105 L C 1.805 178.702 176.870 0.045 0.000 1.075 105 L CA 1.590 56.460 54.840 0.051 0.000 0.752 105 L CB -0.779 41.308 42.059 0.047 0.000 0.891 105 L HN 0.426 nan 8.230 nan 0.000 0.432 106 N N -1.344 117.383 118.700 0.045 0.000 2.571 106 N HA -0.159 4.577 4.740 -0.007 0.000 0.189 106 N C 0.846 176.392 175.510 0.059 0.000 1.154 106 N CA 0.999 54.074 53.050 0.041 0.000 0.907 106 N CB -0.412 38.096 38.487 0.035 0.000 0.977 106 N HN 0.398 nan 8.380 nan 0.000 0.449 107 D N -0.002 120.453 120.400 0.093 0.000 2.392 107 D HA 0.191 4.827 4.640 -0.007 0.000 0.206 107 D C 1.658 178.036 176.300 0.131 0.000 1.046 107 D CA 0.400 54.504 54.000 0.174 0.000 0.865 107 D CB 0.223 41.161 40.800 0.230 0.000 0.969 107 D HN 0.336 nan 8.370 nan 0.000 0.509 108 A N 2.007 124.871 122.820 0.074 0.000 1.865 108 A HA -0.234 4.082 4.320 -0.007 0.000 0.217 108 A C 2.089 179.695 177.584 0.036 0.000 1.191 108 A CA 1.378 53.447 52.037 0.053 0.000 0.623 108 A CB -0.363 18.658 19.000 0.034 0.000 0.826 108 A HN 0.072 nan 8.150 nan 0.000 0.444 109 K N -1.114 119.294 120.400 0.014 0.000 2.097 109 K HA -0.130 4.186 4.320 -0.007 0.000 0.206 109 K C 1.939 178.529 176.600 -0.017 0.000 1.049 109 K CA 1.443 57.726 56.287 -0.007 0.000 0.933 109 K CB -0.348 32.138 32.500 -0.023 0.000 0.717 109 K HN 0.421 nan 8.250 nan 0.000 0.442 110 L N 1.327 122.528 121.223 -0.037 0.000 2.072 110 L HA -0.067 4.269 4.340 -0.007 0.000 0.205 110 L C 1.899 178.780 176.870 0.018 0.000 1.079 110 L CA 1.305 56.091 54.840 -0.090 0.000 0.752 110 L CB -0.357 41.519 42.059 -0.306 0.000 0.906 110 L HN 0.083 nan 8.230 nan 0.000 0.436 111 L N -0.342 120.957 121.223 0.127 0.000 2.081 111 L HA -0.277 4.059 4.340 -0.007 0.000 0.212 111 L C 2.409 179.337 176.870 0.096 0.000 1.080 111 L CA 1.630 56.576 54.840 0.176 0.000 0.754 111 L CB -0.546 41.604 42.059 0.151 0.000 0.893 111 L HN 0.259 nan 8.230 nan 0.000 0.433 112 K N -0.828 119.605 120.400 0.055 0.000 2.439 112 K HA -0.049 4.267 4.320 -0.007 0.000 0.197 112 K C 1.846 178.464 176.600 0.030 0.000 1.041 112 K CA 0.488 56.796 56.287 0.035 0.000 0.970 112 K CB 0.143 32.654 32.500 0.018 0.000 0.773 112 K HN 0.175 nan 8.250 nan 0.000 0.479 113 R N 0.346 120.862 120.500 0.028 0.000 2.307 113 R HA 0.083 4.419 4.340 -0.007 0.000 0.200 113 R C 0.660 176.978 176.300 0.030 0.000 0.893 113 R CA 0.228 56.338 56.100 0.016 0.000 1.042 113 R CB 0.344 30.638 30.300 -0.009 0.000 1.059 113 R HN 0.048 nan 8.270 nan 0.000 0.530 114 V N -2.448 117.502 119.914 0.059 0.000 3.036 114 V HA 0.507 4.623 4.120 -0.007 0.000 0.308 114 V C 1.575 177.721 176.094 0.088 0.000 1.070 114 V CA -0.150 62.200 62.300 0.084 0.000 1.056 114 V CB 1.028 32.940 31.823 0.148 0.000 1.084 114 V HN 0.142 nan 8.190 nan 0.000 0.471 115 G N 1.327 110.179 108.800 0.086 0.000 2.408 115 G HA2 0.070 4.026 3.960 -0.007 0.000 0.217 115 G HA3 0.070 4.026 3.960 -0.007 0.000 0.217 115 G C 0.506 175.458 174.900 0.087 0.000 1.150 115 G CA 0.622 45.765 45.100 0.072 0.000 0.776 115 G HN 0.656 nan 8.290 nan 0.000 0.542 116 I N 0.416 121.063 120.570 0.128 0.000 2.512 116 I HA 0.523 4.689 4.170 -0.007 0.000 0.287 116 I C -0.523 175.755 176.117 0.269 0.000 1.069 116 I CA -0.887 60.509 61.300 0.159 0.000 1.056 116 I CB 2.351 40.416 38.000 0.108 0.000 1.229 116 I HN 0.067 nan 8.210 nan 0.000 0.429 117 A N 4.586 127.541 122.820 0.227 0.000 2.292 117 A HA 0.858 5.174 4.320 -0.007 0.000 0.319 117 A C 0.030 177.721 177.584 0.178 0.000 1.206 117 A CA -0.462 51.696 52.037 0.202 0.000 0.835 117 A CB 1.100 20.178 19.000 0.129 0.000 1.164 117 A HN 0.816 nan 8.150 nan 0.000 0.505 118 G N 0.278 109.058 108.800 -0.034 0.000 2.452 118 G HA2 0.582 4.538 3.960 -0.007 0.000 0.324 118 G HA3 0.582 4.538 3.960 -0.007 0.000 0.324 118 G C -1.267 173.441 174.900 -0.319 0.000 1.214 118 G CA -0.473 44.486 45.100 -0.236 0.000 0.947 118 G HN 0.919 nan 8.290 nan 0.000 0.478 119 V N 3.173 122.976 119.914 -0.185 0.000 2.623 119 V HA 0.394 4.510 4.120 -0.007 0.000 0.304 119 V C -2.299 173.718 176.094 -0.129 0.000 1.054 119 V CA -1.477 60.731 62.300 -0.153 0.000 0.882 119 V CB 2.579 34.351 31.823 -0.085 0.000 1.002 119 V HN 0.607 nan 8.190 nan 0.000 0.424 120 P HA 0.197 nan 4.420 nan 0.000 0.271 120 P C 0.638 177.892 177.300 -0.075 0.000 1.233 120 P CA -0.067 62.979 63.100 -0.090 0.000 0.789 120 P CB 0.800 32.471 31.700 -0.048 0.000 0.951 121 A N 1.329 124.098 122.820 -0.085 0.000 2.070 121 A HA -0.135 4.181 4.320 -0.007 0.000 0.220 121 A C 1.820 179.399 177.584 -0.009 0.000 1.159 121 A CA 1.924 53.931 52.037 -0.050 0.000 0.656 121 A CB -1.472 17.494 19.000 -0.058 0.000 0.800 121 A HN 0.587 nan 8.150 nan 0.000 0.453 122 S N -0.571 115.121 115.700 -0.013 0.000 2.562 122 S HA 0.498 4.964 4.470 -0.007 0.000 0.221 122 S C 0.957 175.556 174.600 -0.002 0.000 0.975 122 S CA 0.224 58.422 58.200 -0.002 0.000 0.918 122 S CB -0.497 62.702 63.200 -0.001 0.000 0.772 122 S HN 0.768 nan 8.310 nan 0.000 0.531 123 A N 2.692 125.508 122.820 -0.006 0.000 2.313 123 A HA 0.610 4.926 4.320 -0.007 0.000 0.261 123 A C -2.424 175.161 177.584 0.003 0.000 1.090 123 A CA -1.596 50.437 52.037 -0.006 0.000 0.807 123 A CB -0.538 18.451 19.000 -0.019 0.000 1.055 123 A HN 0.241 nan 8.150 nan 0.000 0.492 124 P HA 0.057 nan 4.420 nan 0.000 0.267 124 P C 0.538 177.831 177.300 -0.012 0.000 1.200 124 P CA -0.110 62.982 63.100 -0.013 0.000 0.772 124 P CB 0.205 31.902 31.700 -0.005 0.000 0.855 125 F N 3.062 122.890 119.950 -0.203 0.000 2.120 125 F HA -0.293 4.230 4.527 -0.007 0.000 0.300 125 F C 1.514 177.275 175.800 -0.065 0.000 1.095 125 F CA 1.714 59.611 58.000 -0.172 0.000 1.249 125 F CB -0.736 38.109 39.000 -0.260 0.000 0.995 125 F HN 0.249 nan 8.300 nan 0.000 0.480 126 Y N 0.405 120.601 120.300 -0.173 0.000 2.333 126 Y HA -0.193 4.353 4.550 -0.007 0.000 0.290 126 Y C 2.365 178.136 175.900 -0.215 0.000 1.144 126 Y CA 0.600 58.539 58.100 -0.268 0.000 1.228 126 Y CB -0.927 37.515 38.460 -0.031 0.000 0.985 126 Y HN 0.145 nan 8.280 nan 0.000 0.542 127 I N -1.077 119.488 120.570 -0.008 0.000 2.494 127 I HA -0.080 4.086 4.170 -0.007 0.000 0.250 127 I C 2.440 178.520 176.117 -0.061 0.000 1.112 127 I CA 0.677 61.969 61.300 -0.014 0.000 1.438 127 I CB -0.856 37.151 38.000 0.010 0.000 1.111 127 I HN 0.087 nan 8.210 nan 0.000 0.431 128 R N 2.089 122.536 120.500 -0.088 0.000 2.127 128 R HA -0.145 4.191 4.340 -0.007 0.000 0.238 128 R C 2.234 178.483 176.300 -0.084 0.000 1.134 128 R CA 1.184 57.244 56.100 -0.066 0.000 0.975 128 R CB -0.380 29.906 30.300 -0.023 0.000 0.865 128 R HN 0.512 nan 8.270 nan 0.000 0.447 129 R N 0.168 120.549 120.500 -0.198 0.000 2.280 129 R HA -0.003 4.333 4.340 -0.007 0.000 0.207 129 R C 1.901 178.155 176.300 -0.077 0.000 1.043 129 R CA 0.774 56.769 56.100 -0.174 0.000 1.006 129 R CB -0.415 29.669 30.300 -0.361 0.000 0.885 129 R HN 0.201 nan 8.270 nan 0.000 0.467 130 L N 0.858 122.047 121.223 -0.057 0.000 2.313 130 L HA 0.065 4.401 4.340 -0.007 0.000 0.214 130 L C 1.199 178.079 176.870 0.016 0.000 1.119 130 L CA 0.018 54.851 54.840 -0.011 0.000 0.809 130 L CB -0.236 41.823 42.059 0.001 0.000 0.933 130 L HN 0.103 nan 8.230 nan 0.000 0.449 131 S N 0.095 115.803 115.700 0.013 0.000 2.552 131 S HA -0.003 4.463 4.470 -0.007 0.000 0.289 131 S C 1.338 175.979 174.600 0.068 0.000 1.304 131 S CA 0.243 58.467 58.200 0.039 0.000 1.063 131 S CB 0.661 63.877 63.200 0.027 0.000 0.848 131 S HN 0.437 nan 8.310 nan 0.000 0.499 132 T N 2.317 116.927 114.554 0.093 0.000 3.040 132 T HA 0.289 4.635 4.350 -0.007 0.000 0.250 132 T C 0.596 175.359 174.700 0.106 0.000 1.058 132 T CA -0.156 61.999 62.100 0.092 0.000 0.988 132 T CB -0.592 68.328 68.868 0.087 0.000 0.993 132 T HN 0.655 nan 8.240 nan 0.000 0.519 133 I N -2.113 118.536 120.570 0.132 0.000 2.785 133 I HA 0.756 4.922 4.170 -0.007 0.000 0.302 133 I C -0.979 175.242 176.117 0.173 0.000 1.069 133 I CA -1.885 59.502 61.300 0.145 0.000 1.045 133 I CB 1.817 39.896 38.000 0.132 0.000 1.236 133 I HN -0.079 nan 8.210 nan 0.000 0.429 134 F N 5.907 125.887 119.950 0.049 0.000 2.438 134 F HA 0.579 5.102 4.527 -0.006 0.000 0.356 134 F C -1.087 174.744 175.800 0.051 0.000 1.099 134 F CA -0.317 57.709 58.000 0.042 0.000 1.185 134 F CB 0.668 39.685 39.000 0.029 0.000 1.115 134 F HN 0.347 nan 8.300 nan 0.000 0.526 135 L N 6.936 127.729 121.223 -0.716 0.000 2.313 135 L HA 0.304 4.640 4.340 -0.007 0.000 0.283 135 L C 0.991 177.253 176.870 -1.014 0.000 1.013 135 L CA -0.406 54.055 54.840 -0.631 0.000 0.816 135 L CB 1.869 43.772 42.059 -0.259 0.000 1.236 135 L HN 0.723 nan 8.230 nan 0.000 0.419 136 E N 2.808 122.579 120.200 -0.715 0.000 2.170 136 E HA 0.020 4.366 4.350 -0.007 0.000 0.191 136 E C 0.191 176.686 176.600 -0.174 0.000 0.981 136 E CA 0.480 56.642 56.400 -0.397 0.000 0.830 136 E CB 0.536 30.206 29.700 -0.049 0.000 0.775 136 E HN 0.473 nan 8.360 nan 0.000 0.470 137 K N 1.012 121.327 120.400 -0.142 0.000 2.154 137 K HA 0.265 4.581 4.320 -0.007 0.000 0.264 137 K C -0.080 176.488 176.600 -0.054 0.000 1.008 137 K CA -0.378 55.871 56.287 -0.063 0.000 0.937 137 K CB 1.195 33.674 32.500 -0.034 0.000 1.002 137 K HN 0.009 nan 8.250 nan 0.000 0.469 138 R N -0.072 120.417 120.500 -0.019 0.000 2.553 138 R HA 0.222 4.558 4.340 -0.007 0.000 0.263 138 R C 0.415 176.724 176.300 0.015 0.000 1.066 138 R CA -0.714 55.382 56.100 -0.007 0.000 1.135 138 R CB 0.563 30.864 30.300 0.003 0.000 1.148 138 R HN 0.728 nan 8.270 nan 0.000 0.558 139 G N -0.589 108.225 108.800 0.024 0.000 2.265 139 G HA2 0.283 4.239 3.960 -0.007 0.000 0.240 139 G HA3 0.283 4.239 3.960 -0.007 0.000 0.240 139 G C 0.886 175.827 174.900 0.068 0.000 1.270 139 G CA 0.419 45.552 45.100 0.056 0.000 0.901 139 G HN 0.770 nan 8.290 nan 0.000 0.507 140 G N 1.493 110.353 108.800 0.101 0.000 2.205 140 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.261 140 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.261 140 G C 0.796 175.739 174.900 0.072 0.000 0.980 140 G CA 0.644 45.805 45.100 0.101 0.000 0.632 140 G HN 0.701 nan 8.290 nan 0.000 0.533 141 E N 0.082 120.314 120.200 0.053 0.000 2.463 141 E HA 0.402 4.748 4.350 -0.007 0.000 0.193 141 E C 1.582 178.200 176.600 0.030 0.000 1.041 141 E CA 0.306 56.727 56.400 0.036 0.000 0.879 141 E CB 0.130 29.844 29.700 0.023 0.000 0.997 141 E HN 1.415 nan 8.360 nan 0.000 0.478 142 G N 1.211 110.033 108.800 0.037 0.000 2.141 142 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.195 142 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.195 142 G C 0.674 175.596 174.900 0.037 0.000 1.012 142 G CA 0.218 45.335 45.100 0.028 0.000 0.696 142 G HN 0.291 nan 8.290 nan 0.000 0.508 143 V N -0.282 119.665 119.914 0.055 0.000 2.871 143 V HA 0.170 4.286 4.120 -0.007 0.000 0.256 143 V C 2.164 178.325 176.094 0.111 0.000 1.082 143 V CA 2.331 64.663 62.300 0.053 0.000 1.105 143 V CB -0.397 31.443 31.823 0.027 0.000 0.713 143 V HN 0.598 nan 8.190 nan 0.000 0.473 144 F N 1.632 121.581 119.950 -0.001 0.000 2.102 144 F HA -0.123 4.399 4.527 -0.008 0.000 0.298 144 F C 2.502 178.356 175.800 0.092 0.000 1.105 144 F CA 2.366 60.394 58.000 0.047 0.000 1.239 144 F CB -0.493 38.410 39.000 -0.162 0.000 0.991 144 F HN 0.074 nan 8.300 nan 0.000 0.474 145 R N 0.595 121.064 120.500 -0.052 0.000 2.083 145 R HA -0.250 4.086 4.340 -0.007 0.000 0.237 145 R C 2.383 178.642 176.300 -0.069 0.000 1.137 145 R CA 2.095 58.152 56.100 -0.072 0.000 0.951 145 R CB -0.722 29.602 30.300 0.039 0.000 0.851 145 R HN 0.537 nan 8.270 nan 0.000 0.434 146 E N -0.548 119.640 120.200 -0.021 0.000 2.058 146 E HA -0.245 4.101 4.350 -0.007 0.000 0.194 146 E C 1.806 178.396 176.600 -0.016 0.000 0.997 146 E CA 1.505 57.893 56.400 -0.019 0.000 0.801 146 E CB -0.273 29.421 29.700 -0.009 0.000 0.746 146 E HN 0.356 nan 8.360 nan 0.000 0.450 147 F N 1.017 120.866 119.950 -0.169 0.000 2.069 147 F HA -0.219 4.304 4.527 -0.007 0.000 0.298 147 F C 2.128 177.806 175.800 -0.204 0.000 1.113 147 F CA 1.467 59.367 58.000 -0.168 0.000 1.214 147 F CB -0.621 38.289 39.000 -0.150 0.000 0.978 147 F HN -0.108 nan 8.300 nan 0.000 0.474 148 V N 0.584 120.285 119.914 -0.356 0.000 2.287 148 V HA -0.311 3.805 4.120 -0.007 0.000 0.248 148 V C 2.305 178.221 176.094 -0.296 0.000 1.053 148 V CA 2.350 64.410 62.300 -0.399 0.000 1.027 148 V CB -0.806 30.797 31.823 -0.366 0.000 0.646 148 V HN 0.358 nan 8.190 nan 0.000 0.447 149 E N -0.159 119.899 120.200 -0.238 0.000 2.110 149 E HA -0.239 4.107 4.350 -0.007 0.000 0.193 149 E C 2.300 178.742 176.600 -0.263 0.000 0.988 149 E CA 1.221 57.443 56.400 -0.296 0.000 0.804 149 E CB -0.130 29.418 29.700 -0.254 0.000 0.745 149 E HN 0.587 nan 8.360 nan 0.000 0.458 150 K N 0.305 120.571 120.400 -0.223 0.000 2.076 150 K HA -0.044 4.272 4.320 -0.007 0.000 0.204 150 K C 2.195 178.662 176.600 -0.222 0.000 1.051 150 K CA 0.704 56.882 56.287 -0.183 0.000 0.949 150 K CB 0.022 32.453 32.500 -0.114 0.000 0.726 150 K HN -0.048 nan 8.250 nan 0.000 0.443 151 V N 1.863 121.569 119.914 -0.347 0.000 2.392 151 V HA -0.204 3.912 4.120 -0.007 0.000 0.249 151 V C 1.905 177.863 176.094 -0.227 0.000 1.059 151 V CA 1.590 63.679 62.300 -0.352 0.000 1.051 151 V CB -0.303 31.160 31.823 -0.600 0.000 0.658 151 V HN 0.292 nan 8.190 nan 0.000 0.455 152 L N -0.130 120.960 121.223 -0.222 0.000 2.607 152 L HA 0.353 4.689 4.340 -0.007 0.000 0.228 152 L C 1.550 178.321 176.870 -0.165 0.000 1.123 152 L CA 0.646 55.388 54.840 -0.163 0.000 0.890 152 L CB -0.331 41.644 42.059 -0.140 0.000 1.103 152 L HN 0.511 nan 8.230 nan 0.000 0.468 153 G N 1.535 110.228 108.800 -0.179 0.000 2.273 153 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.280 153 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.280 153 G C 0.205 174.982 174.900 -0.204 0.000 1.047 153 G CA -0.320 44.685 45.100 -0.158 0.000 0.869 153 G HN 0.176 nan 8.290 nan 0.000 0.502 154 I N 0.732 121.113 120.570 -0.316 0.000 2.581 154 I HA 0.126 4.292 4.170 -0.007 0.000 0.285 154 I C 0.843 176.765 176.117 -0.324 0.000 1.129 154 I CA 0.204 61.223 61.300 -0.468 0.000 1.397 154 I CB -0.481 36.968 38.000 -0.920 0.000 1.399 154 I HN 0.299 nan 8.210 nan 0.000 0.537 155 N N 4.082 122.647 118.700 -0.224 0.000 2.619 155 N HA 0.330 5.066 4.740 -0.007 0.000 0.294 155 N C 0.882 176.367 175.510 -0.042 0.000 1.279 155 N CA -0.919 52.061 53.050 -0.117 0.000 0.867 155 N CB 1.353 39.798 38.487 -0.071 0.000 1.329 155 N HN 0.354 nan 8.380 nan 0.000 0.557 156 L N 1.234 122.461 121.223 0.007 0.000 2.079 156 L HA -0.131 4.206 4.340 -0.007 0.000 0.210 156 L C 1.568 178.534 176.870 0.160 0.000 1.081 156 L CA 1.973 56.872 54.840 0.100 0.000 0.752 156 L CB -0.528 41.574 42.059 0.072 0.000 0.896 156 L HN 0.549 nan 8.230 nan 0.000 0.433 157 E N -0.171 120.077 120.200 0.081 0.000 2.110 157 E HA -0.199 4.147 4.350 -0.007 0.000 0.193 157 E C 1.940 178.595 176.600 0.090 0.000 0.988 157 E CA 1.454 57.897 56.400 0.073 0.000 0.804 157 E CB -0.308 29.413 29.700 0.035 0.000 0.745 157 E HN 0.565 nan 8.360 nan 0.000 0.458 158 D N -0.389 120.056 120.400 0.075 0.000 2.117 158 D HA -0.154 4.482 4.640 -0.007 0.000 0.197 158 D C 1.786 178.267 176.300 0.301 0.000 0.987 158 D CA 0.714 54.782 54.000 0.114 0.000 0.829 158 D CB -0.271 40.486 40.800 -0.072 0.000 0.961 158 D HN 0.171 nan 8.370 nan 0.000 0.460 159 F N 1.950 122.001 119.950 0.170 0.000 2.075 159 F HA -0.138 4.386 4.527 -0.005 0.000 0.297 159 F C 2.235 178.155 175.800 0.200 0.000 1.113 159 F CA 1.088 59.264 58.000 0.293 0.000 1.218 159 F CB -0.468 38.643 39.000 0.184 0.000 0.984 159 F HN -0.178 nan 8.300 nan 0.000 0.472 160 I N 0.543 121.107 120.570 -0.010 0.000 2.264 160 I HA -0.331 3.835 4.170 -0.007 0.000 0.248 160 I C 2.679 178.728 176.117 -0.113 0.000 1.111 160 I CA 1.275 62.490 61.300 -0.141 0.000 1.382 160 I CB -0.999 37.014 38.000 0.023 0.000 1.060 160 I HN 0.288 nan 8.210 nan 0.000 0.418 161 A N 0.560 123.378 122.820 -0.002 0.000 1.972 161 A HA -0.146 4.170 4.320 -0.007 0.000 0.219 161 A C 2.288 179.883 177.584 0.018 0.000 1.169 161 A CA 1.922 53.973 52.037 0.023 0.000 0.635 161 A CB -0.856 18.186 19.000 0.070 0.000 0.810 161 A HN 0.402 nan 8.150 nan 0.000 0.446 162 V N -1.698 118.237 119.914 0.035 0.000 3.406 162 V HA 0.127 4.243 4.120 -0.007 0.000 0.263 162 V C 1.633 177.674 176.094 -0.088 0.000 1.172 162 V CA 1.119 63.446 62.300 0.044 0.000 1.140 162 V CB -0.829 31.110 31.823 0.193 0.000 0.784 162 V HN 0.656 nan 8.190 nan 0.000 0.467 163 I N -3.200 117.242 120.570 -0.214 0.000 3.941 163 I HA 0.336 4.502 4.170 -0.007 0.000 0.335 163 I C 0.927 176.956 176.117 -0.148 0.000 1.402 163 I CA -0.368 60.788 61.300 -0.239 0.000 1.112 163 I CB -0.118 37.619 38.000 -0.439 0.000 1.043 163 I HN 0.137 nan 8.210 nan 0.000 0.395 164 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 164 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 164 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 164 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481