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_B 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 K N 1.074 121.463 120.400 -0.019 0.000 2.276 2 K HA 0.275 4.594 4.320 -0.002 0.000 0.259 2 K C -0.445 176.149 176.600 -0.011 0.000 1.001 2 K CA -0.404 55.878 56.287 -0.009 0.000 0.927 2 K CB 0.516 33.018 32.500 0.003 0.000 0.969 2 K HN 0.615 nan 8.250 nan 0.000 0.490 3 E N 1.837 122.036 120.200 -0.002 0.000 2.351 3 E HA 0.059 4.407 4.350 -0.002 0.000 0.266 3 E C -0.818 175.788 176.600 0.010 0.000 1.031 3 E CA -0.195 56.206 56.400 0.002 0.000 0.911 3 E CB 0.366 30.070 29.700 0.007 0.000 0.986 3 E HN 0.407 nan 8.360 nan 0.000 0.446 4 I N 5.301 125.876 120.570 0.009 0.000 2.433 4 I HA 0.194 4.363 4.170 -0.002 0.000 0.292 4 I C 0.592 176.733 176.117 0.040 0.000 1.001 4 I CA -0.431 60.883 61.300 0.024 0.000 1.119 4 I CB 1.740 39.743 38.000 0.005 0.000 1.289 4 I HN 0.717 nan 8.210 nan 0.000 0.438 5 K N 4.214 124.648 120.400 0.057 0.000 2.373 5 K HA 0.323 4.642 4.320 -0.002 0.000 0.200 5 K C -0.618 176.044 176.600 0.102 0.000 1.054 5 K CA -0.036 56.292 56.287 0.069 0.000 1.065 5 K CB 1.127 33.661 32.500 0.056 0.000 0.886 5 K HN 0.364 nan 8.250 nan 0.000 0.546 6 L N 0.682 121.976 121.223 0.118 0.000 2.611 6 L HA 0.435 4.774 4.340 -0.002 0.000 0.260 6 L C -1.955 175.033 176.870 0.197 0.000 0.924 6 L CA -0.492 54.447 54.840 0.164 0.000 0.901 6 L CB 1.656 43.796 42.059 0.134 0.000 1.369 6 L HN -0.075 nan 8.230 nan 0.000 0.415 7 I N 5.648 126.375 120.570 0.260 0.000 2.362 7 I HA 0.485 4.654 4.170 -0.002 0.000 0.289 7 I C -0.721 175.648 176.117 0.420 0.000 0.994 7 I CA -0.453 61.051 61.300 0.340 0.000 1.158 7 I CB 1.490 39.691 38.000 0.333 0.000 1.315 7 I HN 0.475 nan 8.210 nan 0.000 0.451 8 L N 5.066 126.572 121.223 0.471 0.000 2.333 8 L HA 0.720 5.059 4.340 -0.002 0.000 0.269 8 L C -0.174 177.026 176.870 0.551 0.000 1.010 8 L CA -0.518 54.617 54.840 0.492 0.000 0.818 8 L CB 2.296 44.613 42.059 0.430 0.000 1.306 8 L HN 0.483 nan 8.230 nan 0.000 0.430 9 T N -0.306 114.493 114.554 0.408 0.000 3.041 9 T HA 0.233 4.582 4.350 -0.002 0.000 0.321 9 T C -1.211 173.523 174.700 0.057 0.000 1.184 9 T CA -0.607 61.594 62.100 0.168 0.000 1.050 9 T CB 1.706 70.739 68.868 0.275 0.000 1.159 9 T HN 0.673 nan 8.240 nan 0.000 0.469 10 D N 2.469 122.838 120.400 -0.052 0.000 2.377 10 D HA 0.340 4.979 4.640 -0.002 0.000 0.245 10 D C 1.044 177.215 176.300 -0.215 0.000 1.196 10 D CA -0.405 53.564 54.000 -0.050 0.000 0.962 10 D CB 0.531 41.316 40.800 -0.025 0.000 1.127 10 D HN 0.337 nan 8.370 nan 0.000 0.471 11 I N -0.136 120.323 120.570 -0.185 0.000 3.341 11 I HA 0.034 4.203 4.170 -0.002 0.000 0.243 11 I C 0.196 176.335 176.117 0.037 0.000 1.094 11 I CA 0.336 61.517 61.300 -0.199 0.000 1.507 11 I CB -0.803 37.094 38.000 -0.171 0.000 1.441 11 I HN 0.398 nan 8.210 nan 0.000 0.465 12 D N 1.896 122.315 120.400 0.031 0.000 2.401 12 D HA 0.288 4.927 4.640 -0.002 0.000 0.254 12 D C 1.096 177.426 176.300 0.049 0.000 1.192 12 D CA 1.090 55.121 54.000 0.051 0.000 0.885 12 D CB 1.181 42.004 40.800 0.037 0.000 1.147 12 D HN 0.568 nan 8.370 nan 0.000 0.478 13 G N 1.342 110.178 108.800 0.061 0.000 2.199 13 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.254 13 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.254 13 G C 0.832 175.771 174.900 0.065 0.000 0.982 13 G CA 0.330 45.456 45.100 0.044 0.000 0.632 13 G HN 0.473 nan 8.290 nan 0.000 0.529 14 V N -1.763 118.228 119.914 0.130 0.000 3.001 14 V HA 0.272 4.391 4.120 -0.002 0.000 0.228 14 V C 1.984 178.290 176.094 0.354 0.000 1.204 14 V CA 1.526 63.947 62.300 0.200 0.000 1.247 14 V CB -0.550 31.397 31.823 0.206 0.000 1.093 14 V HN 0.323 nan 8.190 nan 0.000 0.504 15 W N 2.112 123.460 121.300 0.081 0.000 2.699 15 W HA 0.201 4.863 4.660 0.004 0.000 0.249 15 W C 1.176 177.790 176.519 0.158 0.000 1.280 15 W CA 1.007 58.446 57.345 0.157 0.000 1.345 15 W CB -0.599 28.994 29.460 0.222 0.000 1.128 15 W HN 0.455 nan 8.180 nan 0.000 0.642 16 T N -3.485 111.235 114.554 0.277 0.000 2.838 16 T HA 0.233 4.582 4.350 -0.002 0.000 0.292 16 T C 0.247 175.000 174.700 0.089 0.000 1.113 16 T CA -0.384 61.792 62.100 0.128 0.000 1.008 16 T CB 2.082 70.974 68.868 0.040 0.000 1.259 16 T HN -0.057 nan 8.240 nan 0.000 0.520 17 D N -0.955 119.477 120.400 0.054 0.000 2.325 17 D HA 0.265 4.904 4.640 -0.002 0.000 0.234 17 D C 1.553 177.853 176.300 -0.000 0.000 1.122 17 D CA 0.444 54.460 54.000 0.026 0.000 0.850 17 D CB -0.702 40.108 40.800 0.017 0.000 0.921 17 D HN 1.373 nan 8.370 nan 0.000 0.513 18 G N -0.925 107.879 108.800 0.006 0.000 2.175 18 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.244 18 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.244 18 G C 0.663 175.532 174.900 -0.053 0.000 0.982 18 G CA -0.103 44.988 45.100 -0.015 0.000 0.641 18 G HN 0.792 nan 8.290 nan 0.000 0.527 19 G N 0.003 108.759 108.800 -0.074 0.000 2.398 19 G HA2 0.514 4.473 3.960 -0.002 0.000 0.246 19 G HA3 0.514 4.473 3.960 -0.002 0.000 0.246 19 G C 0.007 174.828 174.900 -0.130 0.000 1.289 19 G CA 0.051 45.028 45.100 -0.205 0.000 0.869 19 G HN 0.448 nan 8.290 nan 0.000 0.543 20 M N 2.251 121.725 119.600 -0.210 0.000 2.106 20 M HA 0.309 4.788 4.480 -0.002 0.000 0.288 20 M C -1.356 174.952 176.300 0.014 0.000 0.941 20 M CA -0.317 55.006 55.300 0.038 0.000 0.934 20 M CB 2.010 34.656 32.600 0.077 0.000 1.551 20 M HN 0.347 nan 8.290 nan 0.000 0.437 21 F N 2.885 122.986 119.950 0.252 0.000 2.411 21 F HA 0.474 5.000 4.527 -0.003 0.000 0.350 21 F C -0.500 175.635 175.800 0.558 0.000 1.114 21 F CA -0.380 57.764 58.000 0.242 0.000 1.135 21 F CB 0.599 39.656 39.000 0.095 0.000 1.120 21 F HN 0.329 nan 8.300 nan 0.000 0.495 22 Y N 2.507 122.964 120.300 0.262 0.000 2.393 22 Y HA 0.303 4.851 4.550 -0.003 0.000 0.341 22 Y C 0.213 176.236 175.900 0.205 0.000 0.988 22 Y CA -1.967 56.288 58.100 0.258 0.000 1.078 22 Y CB 1.183 39.726 38.460 0.137 0.000 1.203 22 Y HN 0.588 nan 8.280 nan 0.000 0.453 23 D N 0.225 120.871 120.400 0.409 0.000 2.560 23 D HA 0.130 4.769 4.640 -0.002 0.000 0.277 23 D C 0.298 176.712 176.300 0.189 0.000 1.194 23 D CA -0.331 53.818 54.000 0.249 0.000 1.092 23 D CB 0.693 41.668 40.800 0.293 0.000 1.169 23 D HN 0.369 nan 8.370 nan 0.000 0.607 24 Q N -1.167 118.716 119.800 0.137 0.000 2.360 24 Q HA 0.050 4.389 4.340 -0.002 0.000 0.202 24 Q C 1.067 177.116 176.000 0.081 0.000 0.915 24 Q CA 0.799 56.660 55.803 0.097 0.000 0.943 24 Q CB 0.403 29.184 28.738 0.072 0.000 1.064 24 Q HN 0.753 nan 8.270 nan 0.000 0.511 25 T N -4.894 109.716 114.554 0.093 0.000 3.040 25 T HA 0.377 4.726 4.350 -0.002 0.000 0.266 25 T C 1.173 175.890 174.700 0.028 0.000 1.005 25 T CA 0.556 62.692 62.100 0.060 0.000 0.906 25 T CB 0.810 69.719 68.868 0.068 0.000 1.082 25 T HN 0.283 nan 8.240 nan 0.000 0.531 26 G N 1.382 110.193 108.800 0.018 0.000 2.159 26 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.227 26 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.227 26 G C -0.082 174.766 174.900 -0.086 0.000 0.986 26 G CA -0.100 44.972 45.100 -0.047 0.000 0.651 26 G HN 0.737 nan 8.290 nan 0.000 0.523 27 N N 0.683 119.361 118.700 -0.037 0.000 2.463 27 N HA 0.617 5.356 4.740 -0.002 0.000 0.270 27 N C -0.212 175.241 175.510 -0.095 0.000 1.205 27 N CA 0.011 52.964 53.050 -0.162 0.000 0.974 27 N CB 1.200 39.536 38.487 -0.251 0.000 1.197 27 N HN 0.496 nan 8.380 nan 0.000 0.504 28 E N 0.165 120.177 120.200 -0.314 0.000 2.366 28 E HA 0.332 4.681 4.350 -0.002 0.000 0.278 28 E C -1.362 175.205 176.600 -0.055 0.000 0.923 28 E CA -0.654 55.779 56.400 0.054 0.000 0.761 28 E CB 1.349 31.026 29.700 -0.040 0.000 1.231 28 E HN 0.455 nan 8.360 nan 0.000 0.443 29 W N 2.246 123.633 121.300 0.146 0.000 2.864 29 W HA 0.497 5.156 4.660 -0.001 0.000 0.343 29 W C -0.433 176.174 176.519 0.147 0.000 1.109 29 W CA -0.857 56.530 57.345 0.070 0.000 1.192 29 W CB 2.300 31.689 29.460 -0.119 0.000 1.426 29 W HN 0.323 nan 8.180 nan 0.000 0.529 30 K N 1.366 121.882 120.400 0.194 0.000 2.385 30 K HA 0.360 4.679 4.320 -0.002 0.000 0.248 30 K C -0.667 175.813 176.600 -0.200 0.000 0.955 30 K CA -1.064 55.218 56.287 -0.008 0.000 0.816 30 K CB 3.074 35.367 32.500 -0.345 0.000 1.250 30 K HN 0.162 nan 8.250 nan 0.000 0.434 31 K N 3.263 123.577 120.400 -0.144 0.000 2.316 31 K HA 0.276 4.595 4.320 -0.002 0.000 0.267 31 K C -1.230 175.244 176.600 -0.211 0.000 1.025 31 K CA -0.357 55.858 56.287 -0.119 0.000 0.896 31 K CB 0.413 32.954 32.500 0.070 0.000 1.124 31 K HN 0.376 nan 8.250 nan 0.000 0.451 32 F N 1.659 121.693 119.950 0.140 0.000 2.380 32 F HA 0.282 4.807 4.527 -0.004 0.000 0.319 32 F C 0.972 176.815 175.800 0.071 0.000 1.113 32 F CA -0.828 57.252 58.000 0.132 0.000 1.056 32 F CB 0.833 39.920 39.000 0.145 0.000 1.289 32 F HN 0.466 nan 8.300 nan 0.000 0.515 33 N N 0.248 119.095 118.700 0.244 0.000 2.407 33 N HA 0.080 4.819 4.740 -0.002 0.000 0.277 33 N C 0.562 176.103 175.510 0.051 0.000 0.995 33 N CA -0.017 53.099 53.050 0.110 0.000 0.903 33 N CB 1.675 40.204 38.487 0.070 0.000 1.218 33 N HN 0.670 nan 8.380 nan 0.000 0.487 34 T N 1.506 116.085 114.554 0.042 0.000 2.822 34 T HA -0.170 4.179 4.350 -0.002 0.000 0.270 34 T C 1.760 176.444 174.700 -0.026 0.000 1.064 34 T CA 2.200 64.301 62.100 0.002 0.000 1.131 34 T CB -0.024 68.847 68.868 0.005 0.000 0.858 34 T HN 0.549 nan 8.240 nan 0.000 0.483 35 S N 0.396 116.089 115.700 -0.012 0.000 2.402 35 S HA -0.160 4.309 4.470 -0.002 0.000 0.233 35 S C 1.689 176.276 174.600 -0.020 0.000 1.030 35 S CA 1.733 59.927 58.200 -0.010 0.000 1.003 35 S CB -0.572 62.631 63.200 0.005 0.000 0.813 35 S HN 0.580 nan 8.310 nan 0.000 0.477 36 D N 0.676 121.035 120.400 -0.070 0.000 2.310 36 D HA 0.019 4.658 4.640 -0.002 0.000 0.212 36 D C 1.982 178.226 176.300 -0.093 0.000 0.965 36 D CA 0.641 54.576 54.000 -0.108 0.000 0.879 36 D CB -0.309 40.255 40.800 -0.394 0.000 0.921 36 D HN 0.408 nan 8.370 nan 0.000 0.510 37 S N 0.665 116.296 115.700 -0.115 0.000 2.419 37 S HA -0.127 4.342 4.470 -0.002 0.000 0.233 37 S C 2.094 176.691 174.600 -0.006 0.000 1.016 37 S CA 0.851 59.004 58.200 -0.078 0.000 0.974 37 S CB -0.010 63.144 63.200 -0.077 0.000 0.786 37 S HN 0.361 nan 8.310 nan 0.000 0.492 38 A N 1.508 124.327 122.820 -0.001 0.000 2.015 38 A HA 0.145 4.464 4.320 -0.002 0.000 0.219 38 A C 2.274 179.941 177.584 0.137 0.000 1.163 38 A CA 1.414 53.454 52.037 0.005 0.000 0.646 38 A CB -1.196 17.819 19.000 0.026 0.000 0.806 38 A HN 0.509 nan 8.150 nan 0.000 0.448 39 G N 0.458 109.356 108.800 0.163 0.000 2.440 39 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.218 39 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.218 39 G C 1.379 176.393 174.900 0.192 0.000 1.154 39 G CA 1.198 46.369 45.100 0.118 0.000 0.767 39 G HN 0.391 nan 8.290 nan 0.000 0.552 40 I N 0.283 120.985 120.570 0.219 0.000 2.252 40 I HA -0.057 4.112 4.170 -0.002 0.000 0.245 40 I C 2.442 178.470 176.117 -0.148 0.000 1.102 40 I CA 0.701 61.993 61.300 -0.013 0.000 1.385 40 I CB -1.351 36.605 38.000 -0.074 0.000 1.064 40 I HN 0.224 nan 8.210 nan 0.000 0.414 41 F N 1.097 120.938 119.950 -0.181 0.000 2.065 41 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 41 F C 2.456 178.159 175.800 -0.161 0.000 1.112 41 F CA 1.885 59.744 58.000 -0.235 0.000 1.212 41 F CB -0.552 38.196 39.000 -0.419 0.000 0.975 41 F HN -0.038 nan 8.300 nan 0.000 0.476 42 W N 0.193 121.458 121.300 -0.058 0.000 2.358 42 W HA -0.115 4.544 4.660 -0.003 0.000 0.303 42 W C 2.650 179.071 176.519 -0.163 0.000 1.208 42 W CA 1.083 58.332 57.345 -0.160 0.000 1.274 42 W CB -0.828 28.625 29.460 -0.011 0.000 1.138 42 W HN 0.132 nan 8.180 nan 0.000 0.515 43 A N -0.104 122.788 122.820 0.120 0.000 1.877 43 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 43 A C 1.528 179.192 177.584 0.135 0.000 1.186 43 A CA 1.924 54.021 52.037 0.100 0.000 0.620 43 A CB -1.378 17.686 19.000 0.108 0.000 0.822 43 A HN 0.490 nan 8.150 nan 0.000 0.443 44 H N -0.975 118.085 119.070 -0.016 0.000 2.423 44 H HA -0.095 4.460 4.556 -0.002 0.000 0.297 44 H C 2.170 177.422 175.328 -0.127 0.000 1.075 44 H CA 0.706 56.720 56.048 -0.057 0.000 1.342 44 H CB 0.048 29.777 29.762 -0.055 0.000 1.395 44 H HN 0.578 nan 8.280 nan 0.000 0.530 45 N N 1.108 119.728 118.700 -0.133 0.000 2.223 45 N HA -0.134 4.605 4.740 -0.002 0.000 0.185 45 N C 0.953 176.441 175.510 -0.036 0.000 1.016 45 N CA 0.910 53.839 53.050 -0.202 0.000 0.863 45 N CB 0.207 38.426 38.487 -0.447 0.000 0.983 45 N HN 0.244 nan 8.380 nan 0.000 0.429 46 K N -0.075 120.337 120.400 0.020 0.000 2.387 46 K HA 0.135 4.454 4.320 -0.002 0.000 0.198 46 K C 0.736 177.360 176.600 0.039 0.000 1.022 46 K CA 0.422 56.730 56.287 0.035 0.000 1.128 46 K CB 0.145 32.671 32.500 0.042 0.000 0.853 46 K HN 0.321 nan 8.250 nan 0.000 0.523 47 G N 1.916 110.744 108.800 0.046 0.000 2.147 47 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.244 47 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.244 47 G C -0.043 174.903 174.900 0.075 0.000 1.005 47 G CA -0.214 44.912 45.100 0.042 0.000 0.713 47 G HN 0.174 nan 8.290 nan 0.000 0.515 48 I N 1.489 122.134 120.570 0.125 0.000 2.354 48 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 48 I C -1.815 174.452 176.117 0.249 0.000 0.989 48 I CA -3.183 58.210 61.300 0.155 0.000 1.188 48 I CB 1.155 39.233 38.000 0.130 0.000 1.342 48 I HN -0.091 nan 8.210 nan 0.000 0.457 49 P HA 0.295 nan 4.420 nan 0.000 0.277 49 P C -0.663 176.853 177.300 0.360 0.000 1.240 49 P CA -0.261 63.027 63.100 0.314 0.000 0.798 49 P CB 1.561 33.462 31.700 0.335 0.000 0.979 50 V N 1.153 121.301 119.914 0.390 0.000 2.604 50 V HA 0.743 4.862 4.120 -0.002 0.000 0.305 50 V C 0.630 176.968 176.094 0.408 0.000 1.043 50 V CA -0.412 62.125 62.300 0.396 0.000 0.888 50 V CB 1.859 33.914 31.823 0.386 0.000 0.995 50 V HN 0.843 nan 8.190 nan 0.000 0.429 51 G N 3.377 112.422 108.800 0.409 0.000 2.542 51 G HA2 0.759 4.718 3.960 -0.002 0.000 0.311 51 G HA3 0.759 4.718 3.960 -0.002 0.000 0.311 51 G C -1.231 173.824 174.900 0.258 0.000 1.298 51 G CA -0.657 44.680 45.100 0.396 0.000 0.973 51 G HN 0.595 nan 8.290 nan 0.000 0.487 52 I N 1.280 121.945 120.570 0.157 0.000 2.353 52 I HA 0.335 4.504 4.170 -0.002 0.000 0.293 52 I C -0.335 175.869 176.117 0.146 0.000 0.992 52 I CA -0.464 60.847 61.300 0.018 0.000 1.268 52 I CB 1.554 39.437 38.000 -0.195 0.000 1.387 52 I HN 0.065 nan 8.210 nan 0.000 0.478 53 L N 6.068 127.369 121.223 0.130 0.000 2.319 53 L HA 0.520 4.859 4.340 -0.002 0.000 0.281 53 L C -0.225 176.690 176.870 0.075 0.000 1.005 53 L CA -0.252 54.661 54.840 0.122 0.000 0.828 53 L CB 1.718 43.816 42.059 0.064 0.000 1.227 53 L HN 0.526 nan 8.230 nan 0.000 0.415 54 T N 0.846 115.432 114.554 0.053 0.000 2.912 54 T HA 0.459 4.807 4.350 -0.002 0.000 0.299 54 T C 0.917 175.638 174.700 0.036 0.000 1.052 54 T CA -0.000 62.116 62.100 0.027 0.000 0.996 54 T CB 1.878 70.737 68.868 -0.015 0.000 1.070 54 T HN 0.671 nan 8.240 nan 0.000 0.465 55 G N 2.295 111.115 108.800 0.034 0.000 2.511 55 G HA2 0.089 4.048 3.960 -0.002 0.000 0.217 55 G HA3 0.089 4.048 3.960 -0.002 0.000 0.217 55 G C 0.493 175.411 174.900 0.031 0.000 1.133 55 G CA 0.227 45.345 45.100 0.031 0.000 0.792 55 G HN 0.641 nan 8.290 nan 0.000 0.539 56 E N -0.084 120.135 120.200 0.032 0.000 2.371 56 E HA 0.377 4.726 4.350 -0.002 0.000 0.257 56 E C -0.456 176.159 176.600 0.026 0.000 1.134 56 E CA -0.126 56.294 56.400 0.033 0.000 0.919 56 E CB 1.363 31.087 29.700 0.041 0.000 1.025 56 E HN 0.191 nan 8.360 nan 0.000 0.438 57 K N 0.749 121.162 120.400 0.021 0.000 2.668 57 K HA 0.265 4.584 4.320 -0.002 0.000 0.246 57 K C -1.478 175.124 176.600 0.004 0.000 0.976 57 K CA -0.248 56.046 56.287 0.012 0.000 0.902 57 K CB 0.805 33.311 32.500 0.010 0.000 1.172 57 K HN 0.614 nan 8.250 nan 0.000 0.452 58 T N -0.298 114.258 114.554 0.003 0.000 2.896 58 T HA 0.204 4.553 4.350 -0.002 0.000 0.297 58 T C 0.669 175.363 174.700 -0.010 0.000 1.108 58 T CA -0.758 61.340 62.100 -0.003 0.000 1.004 58 T CB 1.674 70.551 68.868 0.016 0.000 1.159 58 T HN 0.486 nan 8.240 nan 0.000 0.499 59 E N 0.909 121.092 120.200 -0.028 0.000 2.150 59 E HA -0.021 4.328 4.350 -0.002 0.000 0.193 59 E C 1.586 178.181 176.600 -0.010 0.000 0.985 59 E CA 1.206 57.587 56.400 -0.032 0.000 0.814 59 E CB -0.700 28.968 29.700 -0.054 0.000 0.752 59 E HN 0.727 nan 8.360 nan 0.000 0.466 60 I N -0.368 120.207 120.570 0.008 0.000 2.113 60 I HA -0.329 3.840 4.170 -0.002 0.000 0.242 60 I C 2.174 178.383 176.117 0.153 0.000 1.064 60 I CA 1.289 62.643 61.300 0.089 0.000 1.320 60 I CB -0.348 37.721 38.000 0.114 0.000 1.028 60 I HN 0.060 nan 8.210 nan 0.000 0.406 61 V N 0.255 120.240 119.914 0.118 0.000 2.591 61 V HA -0.160 3.959 4.120 -0.002 0.000 0.249 61 V C 2.497 178.571 176.094 -0.033 0.000 1.053 61 V CA 1.401 63.740 62.300 0.064 0.000 1.068 61 V CB -0.710 31.137 31.823 0.040 0.000 0.689 61 V HN 0.324 nan 8.190 nan 0.000 0.462 62 R N 0.132 120.615 120.500 -0.027 0.000 2.096 62 R HA -0.192 4.147 4.340 -0.002 0.000 0.240 62 R C 2.546 178.818 176.300 -0.048 0.000 1.139 62 R CA 1.848 57.920 56.100 -0.046 0.000 0.952 62 R CB -0.378 29.898 30.300 -0.040 0.000 0.854 62 R HN 0.480 nan 8.270 nan 0.000 0.436 63 R N -0.226 120.256 120.500 -0.031 0.000 2.081 63 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 63 R C 2.371 178.636 176.300 -0.059 0.000 1.131 63 R CA 1.298 57.380 56.100 -0.030 0.000 0.960 63 R CB -0.235 30.062 30.300 -0.006 0.000 0.856 63 R HN 0.006 nan 8.270 nan 0.000 0.436 64 R N 1.003 121.439 120.500 -0.107 0.000 2.073 64 R HA 0.008 4.347 4.340 -0.002 0.000 0.229 64 R C 2.010 178.224 176.300 -0.143 0.000 1.120 64 R CA 1.604 57.557 56.100 -0.245 0.000 0.967 64 R CB -0.568 29.298 30.300 -0.725 0.000 0.862 64 R HN 0.220 nan 8.270 nan 0.000 0.436 65 A N 0.539 123.286 122.820 -0.122 0.000 1.908 65 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 65 A C 2.121 179.683 177.584 -0.037 0.000 1.181 65 A CA 1.803 53.795 52.037 -0.074 0.000 0.627 65 A CB -0.671 18.267 19.000 -0.104 0.000 0.818 65 A HN 0.594 nan 8.150 nan 0.000 0.445 66 E N -0.299 119.873 120.200 -0.046 0.000 2.051 66 E HA -0.275 4.074 4.350 -0.002 0.000 0.192 66 E C 2.038 178.627 176.600 -0.019 0.000 0.991 66 E CA 1.644 58.025 56.400 -0.032 0.000 0.799 66 E CB -0.123 29.556 29.700 -0.035 0.000 0.748 66 E HN 0.451 nan 8.360 nan 0.000 0.449 67 K N 0.159 120.543 120.400 -0.028 0.000 2.103 67 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 67 K C 1.659 178.255 176.600 -0.007 0.000 1.048 67 K CA 1.105 57.379 56.287 -0.022 0.000 0.930 67 K CB -0.135 32.343 32.500 -0.037 0.000 0.716 67 K HN 0.139 nan 8.250 nan 0.000 0.444 68 L N 1.175 122.399 121.223 0.002 0.000 2.592 68 L HA 0.196 4.535 4.340 -0.002 0.000 0.227 68 L C -0.130 176.779 176.870 0.065 0.000 1.127 68 L CA 0.723 55.579 54.840 0.027 0.000 0.884 68 L CB -0.327 41.758 42.059 0.044 0.000 1.065 68 L HN 0.185 nan 8.230 nan 0.000 0.457 69 K N -1.071 119.366 120.400 0.062 0.000 3.071 69 K HA -0.154 4.165 4.320 -0.002 0.000 0.265 69 K C -0.042 176.649 176.600 0.152 0.000 1.060 69 K CA 0.028 56.373 56.287 0.096 0.000 0.767 69 K CB -2.258 30.326 32.500 0.140 0.000 1.241 69 K HN 0.073 nan 8.250 nan 0.000 0.486 70 V N 1.207 121.180 119.914 0.098 0.000 2.655 70 V HA -0.076 4.043 4.120 -0.002 0.000 0.300 70 V C 1.534 177.652 176.094 0.041 0.000 1.044 70 V CA 0.511 62.878 62.300 0.112 0.000 1.095 70 V CB 1.101 32.973 31.823 0.081 0.000 0.952 70 V HN 0.263 nan 8.190 nan 0.000 0.485 71 D N 2.046 122.472 120.400 0.042 0.000 2.123 71 D HA 0.004 4.643 4.640 -0.002 0.000 0.200 71 D C -0.340 175.650 176.300 -0.517 0.000 0.976 71 D CA 1.526 55.378 54.000 -0.247 0.000 0.831 71 D CB 0.047 40.680 40.800 -0.279 0.000 0.974 71 D HN 0.636 nan 8.370 nan 0.000 0.469 72 Y N -0.526 119.802 120.300 0.047 0.000 2.462 72 Y HA 0.530 5.079 4.550 -0.001 0.000 0.346 72 Y C -0.880 174.958 175.900 -0.102 0.000 0.976 72 Y CA -1.422 56.652 58.100 -0.044 0.000 1.044 72 Y CB 1.960 40.495 38.460 0.125 0.000 1.230 72 Y HN -0.226 nan 8.280 nan 0.000 0.455 73 L N 4.176 125.300 121.223 -0.166 0.000 2.406 73 L HA 0.625 4.964 4.340 -0.002 0.000 0.270 73 L C -2.200 174.453 176.870 -0.362 0.000 0.982 73 L CA -0.709 54.029 54.840 -0.169 0.000 0.843 73 L CB 0.368 42.338 42.059 -0.148 0.000 1.225 73 L HN 0.443 nan 8.230 nan 0.000 0.412 74 F N 3.616 123.576 119.950 0.017 0.000 2.427 74 F HA 0.604 5.129 4.527 -0.005 0.000 0.348 74 F C 0.362 176.152 175.800 -0.016 0.000 1.125 74 F CA -0.331 57.671 58.000 0.003 0.000 0.989 74 F CB 1.691 40.690 39.000 -0.002 0.000 1.165 74 F HN 0.450 nan 8.300 nan 0.000 0.442 75 Q N 0.726 120.599 119.800 0.122 0.000 2.306 75 Q HA 0.561 4.900 4.340 -0.002 0.000 0.269 75 Q C 0.750 176.792 176.000 0.070 0.000 1.053 75 Q CA -0.695 55.149 55.803 0.068 0.000 0.879 75 Q CB 1.980 30.731 28.738 0.022 0.000 1.344 75 Q HN 0.924 nan 8.270 nan 0.000 0.464 76 G N 0.053 108.880 108.800 0.046 0.000 2.258 76 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.274 76 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.274 76 G C 0.013 174.936 174.900 0.038 0.000 1.021 76 G CA 0.247 45.369 45.100 0.037 0.000 0.798 76 G HN 0.328 nan 8.290 nan 0.000 0.507 77 V N 0.841 120.780 119.914 0.041 0.000 2.479 77 V HA 0.264 4.383 4.120 -0.002 0.000 0.281 77 V C 1.831 177.927 176.094 0.003 0.000 1.031 77 V CA 0.297 62.608 62.300 0.019 0.000 1.038 77 V CB 1.220 33.048 31.823 0.008 0.000 0.981 77 V HN 0.805 nan 8.190 nan 0.000 0.478 78 V N 0.503 120.413 119.914 -0.007 0.000 2.992 78 V HA 0.256 4.375 4.120 -0.002 0.000 0.250 78 V C 0.669 176.750 176.094 -0.022 0.000 1.090 78 V CA 0.886 63.181 62.300 -0.008 0.000 1.101 78 V CB 0.219 32.038 31.823 -0.005 0.000 0.743 78 V HN 0.775 nan 8.190 nan 0.000 0.468 79 D N 0.217 120.592 120.400 -0.042 0.000 2.408 79 D HA 0.314 4.953 4.640 -0.002 0.000 0.261 79 D C 0.830 177.073 176.300 -0.095 0.000 1.190 79 D CA -0.302 53.663 54.000 -0.059 0.000 0.910 79 D CB 1.541 42.307 40.800 -0.057 0.000 1.097 79 D HN 0.190 nan 8.370 nan 0.000 0.522 80 K N 1.815 122.153 120.400 -0.103 0.000 2.148 80 K HA -0.092 4.227 4.320 -0.002 0.000 0.204 80 K C 1.758 178.230 176.600 -0.214 0.000 1.050 80 K CA 0.483 56.670 56.287 -0.166 0.000 0.942 80 K CB 0.277 32.675 32.500 -0.171 0.000 0.724 80 K HN 0.270 nan 8.250 nan 0.000 0.446 81 L N 1.087 122.211 121.223 -0.166 0.000 2.017 81 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 81 L C 2.370 179.150 176.870 -0.149 0.000 1.073 81 L CA 1.806 56.552 54.840 -0.157 0.000 0.745 81 L CB -0.860 41.135 42.059 -0.106 0.000 0.894 81 L HN 0.038 nan 8.230 nan 0.000 0.432 82 S N -0.735 114.888 115.700 -0.129 0.000 2.356 82 S HA -0.190 4.279 4.470 -0.002 0.000 0.223 82 S C 2.176 176.673 174.600 -0.173 0.000 1.032 82 S CA 1.362 59.487 58.200 -0.124 0.000 1.005 82 S CB -0.564 62.578 63.200 -0.098 0.000 0.867 82 S HN 0.674 nan 8.310 nan 0.000 0.449 83 A N 1.433 124.121 122.820 -0.219 0.000 1.883 83 A HA 0.129 4.448 4.320 -0.002 0.000 0.217 83 A C 2.497 179.856 177.584 -0.375 0.000 1.186 83 A CA 2.059 53.891 52.037 -0.341 0.000 0.624 83 A CB -1.461 17.304 19.000 -0.392 0.000 0.822 83 A HN 0.814 nan 8.150 nan 0.000 0.444 84 A N -0.332 122.306 122.820 -0.303 0.000 1.898 84 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 84 A C 1.915 179.382 177.584 -0.196 0.000 1.181 84 A CA 1.628 53.508 52.037 -0.261 0.000 0.620 84 A CB -0.529 18.322 19.000 -0.248 0.000 0.819 84 A HN 0.644 nan 8.150 nan 0.000 0.442 85 E N -0.241 119.860 120.200 -0.164 0.000 2.077 85 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 85 E C 2.007 178.535 176.600 -0.120 0.000 0.989 85 E CA 1.367 57.696 56.400 -0.119 0.000 0.800 85 E CB -0.182 29.460 29.700 -0.096 0.000 0.746 85 E HN 0.734 nan 8.360 nan 0.000 0.452 86 E N 0.544 120.655 120.200 -0.149 0.000 2.077 86 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 86 E C 2.124 178.638 176.600 -0.142 0.000 0.989 86 E CA 0.681 57.000 56.400 -0.134 0.000 0.800 86 E CB -0.067 29.544 29.700 -0.148 0.000 0.746 86 E HN 0.087 nan 8.360 nan 0.000 0.452 87 L N 0.857 121.951 121.223 -0.216 0.000 2.046 87 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 87 L C 2.202 178.983 176.870 -0.148 0.000 1.077 87 L CA 1.654 56.364 54.840 -0.217 0.000 0.747 87 L CB -0.575 41.289 42.059 -0.325 0.000 0.896 87 L HN 0.200 nan 8.230 nan 0.000 0.432 88 C N -0.264 118.962 119.300 -0.123 0.000 2.413 88 C HA -0.165 4.294 4.460 -0.002 0.000 0.276 88 C C 2.653 177.613 174.990 -0.050 0.000 1.248 88 C CA 1.230 60.205 59.018 -0.073 0.000 1.742 88 C CB -1.469 26.235 27.740 -0.060 0.000 2.017 88 C HN 0.769 nan 8.230 nan 0.000 0.481 89 N N 0.936 119.603 118.700 -0.055 0.000 2.104 89 N HA -0.196 4.543 4.740 -0.002 0.000 0.190 89 N C 1.769 177.265 175.510 -0.024 0.000 1.024 89 N CA 2.029 55.058 53.050 -0.035 0.000 0.853 89 N CB -0.411 38.053 38.487 -0.038 0.000 1.008 89 N HN 0.674 nan 8.380 nan 0.000 0.424 90 E N -0.176 120.006 120.200 -0.030 0.000 2.077 90 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 90 E C 1.617 178.221 176.600 0.005 0.000 0.989 90 E CA 0.948 57.343 56.400 -0.008 0.000 0.800 90 E CB -0.131 29.565 29.700 -0.006 0.000 0.746 90 E HN 0.460 nan 8.360 nan 0.000 0.452 91 L N -0.272 120.947 121.223 -0.007 0.000 2.554 91 L HA 0.160 4.499 4.340 -0.002 0.000 0.226 91 L C 1.321 178.202 176.870 0.018 0.000 1.137 91 L CA 0.382 55.232 54.840 0.018 0.000 0.863 91 L CB 0.033 42.100 42.059 0.012 0.000 0.985 91 L HN 0.422 nan 8.230 nan 0.000 0.451 92 G N 1.764 110.567 108.800 0.006 0.000 2.246 92 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.273 92 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.273 92 G C 0.129 175.034 174.900 0.008 0.000 1.055 92 G CA 0.702 45.806 45.100 0.007 0.000 0.851 92 G HN 0.495 nan 8.290 nan 0.000 0.500 93 I N -3.156 117.416 120.570 0.003 0.000 3.170 93 I HA 0.778 4.947 4.170 -0.002 0.000 0.312 93 I C -0.040 176.076 176.117 -0.002 0.000 1.085 93 I CA -1.458 59.846 61.300 0.007 0.000 0.999 93 I CB 2.071 40.081 38.000 0.017 0.000 1.233 93 I HN 0.207 nan 8.210 nan 0.000 0.467 94 N N 1.970 120.672 118.700 0.003 0.000 2.457 94 N HA 0.353 5.092 4.740 -0.002 0.000 0.290 94 N C 0.208 175.720 175.510 0.002 0.000 1.232 94 N CA -0.879 52.169 53.050 -0.003 0.000 0.852 94 N CB 2.606 41.093 38.487 -0.001 0.000 1.313 94 N HN 0.747 nan 8.380 nan 0.000 0.522 95 L N -0.403 120.818 121.223 -0.004 0.000 2.187 95 L HA -0.155 4.184 4.340 -0.002 0.000 0.213 95 L C 2.326 179.211 176.870 0.025 0.000 1.100 95 L CA 1.325 56.167 54.840 0.003 0.000 0.765 95 L CB -0.414 41.639 42.059 -0.010 0.000 0.904 95 L HN 0.727 nan 8.230 nan 0.000 0.437 96 E N 0.477 120.690 120.200 0.022 0.000 2.338 96 E HA -0.204 4.145 4.350 -0.002 0.000 0.197 96 E C 1.647 178.269 176.600 0.035 0.000 1.007 96 E CA 1.004 57.422 56.400 0.029 0.000 0.849 96 E CB 0.066 29.778 29.700 0.021 0.000 0.774 96 E HN 0.491 nan 8.360 nan 0.000 0.506 97 Q N -0.461 119.360 119.800 0.034 0.000 2.246 97 Q HA 0.208 4.547 4.340 -0.002 0.000 0.202 97 Q C -0.774 175.261 176.000 0.058 0.000 0.883 97 Q CA -0.244 55.582 55.803 0.039 0.000 0.952 97 Q CB 1.388 30.145 28.738 0.032 0.000 1.078 97 Q HN 0.030 nan 8.270 nan 0.000 0.493 98 V N 0.753 120.710 119.914 0.073 0.000 2.483 98 V HA 0.645 4.764 4.120 -0.002 0.000 0.295 98 V C -0.303 175.888 176.094 0.161 0.000 1.035 98 V CA -0.931 61.436 62.300 0.113 0.000 0.896 98 V CB 1.615 33.497 31.823 0.098 0.000 0.986 98 V HN 0.153 nan 8.190 nan 0.000 0.447 99 A N 4.448 127.399 122.820 0.218 0.000 2.288 99 A HA 0.755 5.074 4.320 -0.002 0.000 0.320 99 A C -1.284 176.625 177.584 0.542 0.000 1.217 99 A CA -0.441 51.800 52.037 0.341 0.000 0.840 99 A CB 0.527 19.624 19.000 0.161 0.000 1.179 99 A HN 0.898 nan 8.150 nan 0.000 0.504 100 Y N 2.377 122.900 120.300 0.371 0.000 2.425 100 Y HA 0.666 5.216 4.550 0.001 0.000 0.344 100 Y C -0.870 174.987 175.900 -0.071 0.000 0.969 100 Y CA -0.939 57.278 58.100 0.195 0.000 1.052 100 Y CB 1.469 39.989 38.460 0.099 0.000 1.215 100 Y HN 0.702 nan 8.280 nan 0.000 0.451 101 I N 6.079 126.071 120.570 -0.963 0.000 2.406 101 I HA 0.826 4.995 4.170 -0.002 0.000 0.290 101 I C -0.615 174.866 176.117 -1.060 0.000 0.999 101 I CA -0.225 60.427 61.300 -1.079 0.000 1.124 101 I CB 1.005 38.298 38.000 -1.179 0.000 1.289 101 I HN 0.802 nan 8.210 nan 0.000 0.441 102 G N 4.574 112.961 108.800 -0.687 0.000 2.708 102 G HA2 0.354 4.313 3.960 -0.002 0.000 0.289 102 G HA3 0.354 4.313 3.960 -0.002 0.000 0.289 102 G C -0.933 173.871 174.900 -0.160 0.000 1.416 102 G CA -0.168 44.715 45.100 -0.362 0.000 0.829 102 G HN 0.611 nan 8.290 nan 0.000 0.480 103 D N -1.525 118.837 120.400 -0.063 0.000 2.516 103 D HA 0.182 4.821 4.640 -0.002 0.000 0.241 103 D C -0.497 175.793 176.300 -0.015 0.000 1.246 103 D CA 0.128 54.100 54.000 -0.047 0.000 0.808 103 D CB 1.203 41.980 40.800 -0.039 0.000 1.147 103 D HN 0.248 nan 8.370 nan 0.000 0.527 104 D N -0.296 120.119 120.400 0.024 0.000 2.752 104 D HA 0.298 4.937 4.640 -0.002 0.000 0.313 104 D C 1.561 177.915 176.300 0.091 0.000 1.225 104 D CA -0.611 53.421 54.000 0.053 0.000 0.976 104 D CB 1.494 42.322 40.800 0.046 0.000 1.443 104 D HN -0.166 nan 8.370 nan 0.000 0.515 105 L N 0.783 122.075 121.223 0.114 0.000 2.043 105 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 105 L C 1.880 178.792 176.870 0.069 0.000 1.075 105 L CA 1.569 56.472 54.840 0.106 0.000 0.752 105 L CB -0.737 41.376 42.059 0.090 0.000 0.891 105 L HN 0.436 nan 8.230 nan 0.000 0.432 106 N N -1.211 117.526 118.700 0.062 0.000 2.573 106 N HA -0.177 4.562 4.740 -0.002 0.000 0.187 106 N C 0.862 176.410 175.510 0.063 0.000 1.107 106 N CA 1.157 54.236 53.050 0.048 0.000 0.918 106 N CB -0.448 38.064 38.487 0.041 0.000 0.966 106 N HN 0.407 nan 8.380 nan 0.000 0.448 107 D N -0.100 120.360 120.400 0.100 0.000 2.389 107 D HA 0.197 4.836 4.640 -0.002 0.000 0.206 107 D C 1.567 177.949 176.300 0.138 0.000 1.055 107 D CA 0.342 54.447 54.000 0.176 0.000 0.856 107 D CB 0.311 41.257 40.800 0.242 0.000 0.957 107 D HN 0.366 nan 8.370 nan 0.000 0.509 108 A N 1.728 124.599 122.820 0.086 0.000 1.902 108 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 108 A C 2.100 179.710 177.584 0.043 0.000 1.181 108 A CA 1.174 53.252 52.037 0.068 0.000 0.623 108 A CB -0.246 18.788 19.000 0.057 0.000 0.818 108 A HN 0.044 nan 8.150 nan 0.000 0.443 109 K N -0.989 119.421 120.400 0.016 0.000 2.057 109 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 109 K C 1.919 178.508 176.600 -0.019 0.000 1.049 109 K CA 1.424 57.707 56.287 -0.007 0.000 0.931 109 K CB -0.343 32.142 32.500 -0.024 0.000 0.714 109 K HN 0.405 nan 8.250 nan 0.000 0.440 110 L N 1.369 122.565 121.223 -0.044 0.000 2.109 110 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 110 L C 1.860 178.737 176.870 0.012 0.000 1.086 110 L CA 1.353 56.132 54.840 -0.100 0.000 0.760 110 L CB -0.312 41.550 42.059 -0.329 0.000 0.910 110 L HN 0.099 nan 8.230 nan 0.000 0.437 111 L N -0.563 120.730 121.223 0.116 0.000 2.127 111 L HA -0.235 4.104 4.340 -0.002 0.000 0.211 111 L C 2.349 179.276 176.870 0.096 0.000 1.089 111 L CA 1.398 56.343 54.840 0.175 0.000 0.757 111 L CB -0.465 41.687 42.059 0.154 0.000 0.899 111 L HN 0.244 nan 8.230 nan 0.000 0.434 112 K N -0.793 119.641 120.400 0.056 0.000 2.439 112 K HA -0.026 4.292 4.320 -0.002 0.000 0.197 112 K C 1.792 178.410 176.600 0.030 0.000 1.041 112 K CA 0.470 56.779 56.287 0.037 0.000 0.970 112 K CB 0.188 32.700 32.500 0.020 0.000 0.773 112 K HN 0.143 nan 8.250 nan 0.000 0.479 113 R N 0.268 120.784 120.500 0.026 0.000 2.344 113 R HA 0.090 4.429 4.340 -0.002 0.000 0.209 113 R C 0.677 176.993 176.300 0.028 0.000 0.886 113 R CA 0.205 56.314 56.100 0.014 0.000 1.040 113 R CB 0.232 30.525 30.300 -0.011 0.000 1.114 113 R HN 0.058 nan 8.270 nan 0.000 0.547 114 V N -2.297 117.651 119.914 0.057 0.000 3.083 114 V HA 0.502 4.621 4.120 -0.002 0.000 0.306 114 V C 1.561 177.706 176.094 0.086 0.000 1.077 114 V CA -0.050 62.299 62.300 0.082 0.000 1.073 114 V CB 0.944 32.855 31.823 0.148 0.000 1.081 114 V HN 0.141 nan 8.190 nan 0.000 0.474 115 G N 1.154 110.006 108.800 0.086 0.000 2.402 115 G HA2 0.110 4.069 3.960 -0.002 0.000 0.216 115 G HA3 0.110 4.069 3.960 -0.002 0.000 0.216 115 G C 0.513 175.465 174.900 0.087 0.000 1.162 115 G CA 0.505 45.648 45.100 0.071 0.000 0.777 115 G HN 0.656 nan 8.290 nan 0.000 0.539 116 I N 0.528 121.176 120.570 0.129 0.000 2.478 116 I HA 0.538 4.707 4.170 -0.002 0.000 0.287 116 I C -0.544 175.738 176.117 0.275 0.000 1.042 116 I CA -0.893 60.505 61.300 0.164 0.000 1.067 116 I CB 2.363 40.430 38.000 0.113 0.000 1.233 116 I HN 0.061 nan 8.210 nan 0.000 0.431 117 A N 4.614 127.571 122.820 0.228 0.000 2.288 117 A HA 0.856 5.175 4.320 -0.002 0.000 0.320 117 A C 0.004 177.684 177.584 0.160 0.000 1.217 117 A CA -0.474 51.678 52.037 0.192 0.000 0.840 117 A CB 1.119 20.194 19.000 0.125 0.000 1.179 117 A HN 0.821 nan 8.150 nan 0.000 0.504 118 G N 0.313 109.076 108.800 -0.062 0.000 2.452 118 G HA2 0.584 4.543 3.960 -0.002 0.000 0.324 118 G HA3 0.584 4.543 3.960 -0.002 0.000 0.324 118 G C -1.257 173.451 174.900 -0.320 0.000 1.214 118 G CA -0.492 44.469 45.100 -0.231 0.000 0.947 118 G HN 0.916 nan 8.290 nan 0.000 0.478 119 V N 3.004 122.806 119.914 -0.187 0.000 2.623 119 V HA 0.392 4.511 4.120 -0.002 0.000 0.304 119 V C -2.292 173.720 176.094 -0.137 0.000 1.054 119 V CA -1.490 60.713 62.300 -0.162 0.000 0.882 119 V CB 2.541 34.304 31.823 -0.099 0.000 1.002 119 V HN 0.615 nan 8.190 nan 0.000 0.424 120 P HA 0.192 nan 4.420 nan 0.000 0.270 120 P C 0.639 177.888 177.300 -0.085 0.000 1.223 120 P CA -0.053 62.988 63.100 -0.098 0.000 0.785 120 P CB 0.790 32.455 31.700 -0.058 0.000 0.923 121 A N 1.417 124.183 122.820 -0.090 0.000 2.070 121 A HA -0.137 4.182 4.320 -0.002 0.000 0.220 121 A C 1.838 179.409 177.584 -0.022 0.000 1.159 121 A CA 1.933 53.937 52.037 -0.055 0.000 0.656 121 A CB -1.491 17.475 19.000 -0.057 0.000 0.800 121 A HN 0.590 nan 8.150 nan 0.000 0.453 122 S N -0.512 115.171 115.700 -0.028 0.000 2.562 122 S HA 0.491 4.960 4.470 -0.002 0.000 0.221 122 S C 0.957 175.538 174.600 -0.032 0.000 0.975 122 S CA 0.226 58.413 58.200 -0.021 0.000 0.918 122 S CB -0.525 62.665 63.200 -0.017 0.000 0.772 122 S HN 0.772 nan 8.310 nan 0.000 0.531 123 A N 2.678 125.471 122.820 -0.044 0.000 2.332 123 A HA 0.595 4.914 4.320 -0.002 0.000 0.258 123 A C -2.353 175.173 177.584 -0.097 0.000 1.087 123 A CA -1.565 50.431 52.037 -0.068 0.000 0.802 123 A CB -0.603 18.351 19.000 -0.077 0.000 1.042 123 A HN 0.236 nan 8.150 nan 0.000 0.489 124 P HA 0.008 nan 4.420 nan 0.000 0.265 124 P C 0.548 177.654 177.300 -0.323 0.000 1.187 124 P CA 0.011 62.919 63.100 -0.320 0.000 0.766 124 P CB 0.174 31.518 31.700 -0.594 0.000 0.820 125 F N 4.090 123.821 119.950 -0.366 0.000 2.120 125 F HA -0.274 4.253 4.527 -0.001 0.000 0.300 125 F C 1.733 177.444 175.800 -0.148 0.000 1.095 125 F CA 1.504 59.388 58.000 -0.193 0.000 1.249 125 F CB -0.892 38.052 39.000 -0.094 0.000 0.995 125 F HN 0.389 nan 8.300 nan 0.000 0.480 126 Y N -1.116 118.992 120.300 -0.320 0.000 2.571 126 Y HA 0.069 4.618 4.550 -0.002 0.000 0.294 126 Y C 1.848 177.593 175.900 -0.259 0.000 1.141 126 Y CA 0.142 57.982 58.100 -0.434 0.000 1.308 126 Y CB -1.218 37.146 38.460 -0.160 0.000 1.002 126 Y HN 0.092 nan 8.280 nan 0.000 0.551 127 I N 0.579 121.051 120.570 -0.163 0.000 2.494 127 I HA -0.013 4.156 4.170 -0.002 0.000 0.250 127 I C 2.469 178.523 176.117 -0.106 0.000 1.112 127 I CA 0.764 62.028 61.300 -0.061 0.000 1.438 127 I CB -0.917 37.055 38.000 -0.047 0.000 1.111 127 I HN 0.196 nan 8.210 nan 0.000 0.431 128 R N 2.579 122.990 120.500 -0.148 0.000 2.117 128 R HA -0.180 4.159 4.340 -0.002 0.000 0.243 128 R C 2.383 178.633 176.300 -0.083 0.000 1.143 128 R CA 1.647 57.693 56.100 -0.091 0.000 0.968 128 R CB -0.491 29.783 30.300 -0.042 0.000 0.863 128 R HN 0.444 nan 8.270 nan 0.000 0.444 129 R N 0.345 120.734 120.500 -0.185 0.000 2.285 129 R HA -0.048 4.291 4.340 -0.002 0.000 0.213 129 R C 1.601 177.862 176.300 -0.065 0.000 1.068 129 R CA 1.330 57.345 56.100 -0.142 0.000 1.004 129 R CB -0.473 29.650 30.300 -0.295 0.000 0.873 129 R HN 0.313 nan 8.270 nan 0.000 0.467 130 L N 0.868 122.058 121.223 -0.054 0.000 2.395 130 L HA 0.073 4.412 4.340 -0.002 0.000 0.218 130 L C 1.147 178.026 176.870 0.016 0.000 1.130 130 L CA -0.040 54.794 54.840 -0.009 0.000 0.826 130 L CB -0.190 41.872 42.059 0.004 0.000 0.941 130 L HN 0.092 nan 8.230 nan 0.000 0.451 131 S N 0.108 115.814 115.700 0.010 0.000 2.552 131 S HA -0.013 4.456 4.470 -0.002 0.000 0.289 131 S C 1.374 176.013 174.600 0.066 0.000 1.304 131 S CA 0.256 58.477 58.200 0.035 0.000 1.063 131 S CB 0.627 63.841 63.200 0.023 0.000 0.848 131 S HN 0.444 nan 8.310 nan 0.000 0.499 132 T N 2.290 116.898 114.554 0.090 0.000 3.086 132 T HA 0.284 4.633 4.350 -0.002 0.000 0.250 132 T C 0.560 175.323 174.700 0.105 0.000 1.074 132 T CA -0.133 62.021 62.100 0.090 0.000 0.988 132 T CB -0.637 68.282 68.868 0.086 0.000 0.988 132 T HN 0.643 nan 8.240 nan 0.000 0.530 133 I N -2.126 118.521 120.570 0.129 0.000 2.785 133 I HA 0.748 4.917 4.170 -0.002 0.000 0.302 133 I C -0.868 175.350 176.117 0.168 0.000 1.069 133 I CA -1.921 59.464 61.300 0.142 0.000 1.045 133 I CB 1.712 39.789 38.000 0.128 0.000 1.236 133 I HN -0.087 nan 8.210 nan 0.000 0.429 134 F N 5.889 125.867 119.950 0.046 0.000 2.467 134 F HA 0.575 5.101 4.527 -0.001 0.000 0.362 134 F C -1.079 174.749 175.800 0.048 0.000 1.090 134 F CA -0.307 57.717 58.000 0.039 0.000 1.202 134 F CB 0.617 39.633 39.000 0.026 0.000 1.113 134 F HN 0.340 nan 8.300 nan 0.000 0.541 135 L N 7.208 127.985 121.223 -0.743 0.000 2.325 135 L HA 0.293 4.632 4.340 -0.002 0.000 0.281 135 L C 0.978 177.226 176.870 -1.037 0.000 1.004 135 L CA -0.444 53.996 54.840 -0.666 0.000 0.823 135 L CB 1.913 43.812 42.059 -0.266 0.000 1.236 135 L HN 0.752 nan 8.230 nan 0.000 0.415 136 E N 2.651 122.375 120.200 -0.794 0.000 2.158 136 E HA -0.002 4.347 4.350 -0.002 0.000 0.191 136 E C 0.055 176.545 176.600 -0.183 0.000 0.982 136 E CA 0.419 56.563 56.400 -0.427 0.000 0.823 136 E CB 0.383 30.052 29.700 -0.052 0.000 0.766 136 E HN 0.473 nan 8.360 nan 0.000 0.468 137 K N 1.072 121.381 120.400 -0.152 0.000 2.126 137 K HA 0.300 4.619 4.320 -0.002 0.000 0.257 137 K C -0.041 176.523 176.600 -0.061 0.000 1.007 137 K CA -0.499 55.746 56.287 -0.069 0.000 0.928 137 K CB 1.188 33.665 32.500 -0.039 0.000 1.013 137 K HN 0.015 nan 8.250 nan 0.000 0.473 138 R N -0.072 120.413 120.500 -0.025 0.000 2.553 138 R HA 0.233 4.572 4.340 -0.002 0.000 0.263 138 R C 0.353 176.657 176.300 0.007 0.000 1.066 138 R CA -0.756 55.335 56.100 -0.014 0.000 1.135 138 R CB 0.677 30.974 30.300 -0.004 0.000 1.148 138 R HN 0.736 nan 8.270 nan 0.000 0.558 139 G N -0.567 108.242 108.800 0.014 0.000 2.305 139 G HA2 0.286 4.245 3.960 -0.002 0.000 0.243 139 G HA3 0.286 4.245 3.960 -0.002 0.000 0.243 139 G C 0.880 175.815 174.900 0.058 0.000 1.288 139 G CA 0.455 45.583 45.100 0.047 0.000 0.901 139 G HN 0.773 nan 8.290 nan 0.000 0.516 140 G N 1.525 110.379 108.800 0.090 0.000 2.179 140 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.260 140 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.260 140 G C 0.767 175.705 174.900 0.064 0.000 0.977 140 G CA 0.625 45.779 45.100 0.090 0.000 0.641 140 G HN 0.696 nan 8.290 nan 0.000 0.533 141 E N -0.063 120.164 120.200 0.046 0.000 2.463 141 E HA 0.410 4.759 4.350 -0.002 0.000 0.193 141 E C 1.580 178.195 176.600 0.025 0.000 1.041 141 E CA 0.319 56.737 56.400 0.030 0.000 0.879 141 E CB 0.187 29.897 29.700 0.017 0.000 0.997 141 E HN 1.389 nan 8.360 nan 0.000 0.478 142 G N 1.107 109.926 108.800 0.031 0.000 2.141 142 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.195 142 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.195 142 G C 0.705 175.624 174.900 0.032 0.000 1.012 142 G CA 0.219 45.334 45.100 0.024 0.000 0.696 142 G HN 0.283 nan 8.290 nan 0.000 0.508 143 V N -0.198 119.744 119.914 0.048 0.000 2.667 143 V HA 0.144 4.263 4.120 -0.002 0.000 0.252 143 V C 2.150 178.310 176.094 0.110 0.000 1.065 143 V CA 2.452 64.781 62.300 0.048 0.000 1.083 143 V CB -0.388 31.449 31.823 0.023 0.000 0.692 143 V HN 0.612 nan 8.190 nan 0.000 0.468 144 F N 1.500 121.441 119.950 -0.014 0.000 2.146 144 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 144 F C 2.486 178.335 175.800 0.080 0.000 1.096 144 F CA 2.263 60.285 58.000 0.036 0.000 1.275 144 F CB -0.453 38.453 39.000 -0.158 0.000 1.008 144 F HN 0.062 nan 8.300 nan 0.000 0.480 145 R N 0.637 121.114 120.500 -0.038 0.000 2.083 145 R HA -0.243 4.096 4.340 -0.002 0.000 0.237 145 R C 2.376 178.634 176.300 -0.069 0.000 1.137 145 R CA 2.069 58.130 56.100 -0.064 0.000 0.951 145 R CB -0.691 29.633 30.300 0.041 0.000 0.851 145 R HN 0.531 nan 8.270 nan 0.000 0.434 146 E N -0.523 119.662 120.200 -0.025 0.000 2.058 146 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 146 E C 1.802 178.386 176.600 -0.026 0.000 0.997 146 E CA 1.427 57.811 56.400 -0.027 0.000 0.801 146 E CB -0.267 29.422 29.700 -0.018 0.000 0.746 146 E HN 0.355 nan 8.360 nan 0.000 0.450 147 F N 1.039 120.885 119.950 -0.173 0.000 2.069 147 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 147 F C 2.103 177.777 175.800 -0.209 0.000 1.113 147 F CA 1.454 59.350 58.000 -0.173 0.000 1.214 147 F CB -0.574 38.336 39.000 -0.150 0.000 0.978 147 F HN -0.110 nan 8.300 nan 0.000 0.474 148 V N 0.571 120.259 119.914 -0.376 0.000 2.295 148 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 148 V C 2.302 178.210 176.094 -0.310 0.000 1.049 148 V CA 2.331 64.380 62.300 -0.417 0.000 1.024 148 V CB -0.793 30.807 31.823 -0.371 0.000 0.648 148 V HN 0.357 nan 8.190 nan 0.000 0.447 149 E N -0.144 119.907 120.200 -0.249 0.000 2.110 149 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 149 E C 2.303 178.742 176.600 -0.267 0.000 0.988 149 E CA 1.263 57.482 56.400 -0.301 0.000 0.804 149 E CB -0.130 29.413 29.700 -0.261 0.000 0.745 149 E HN 0.575 nan 8.360 nan 0.000 0.458 150 K N 0.274 120.537 120.400 -0.229 0.000 2.031 150 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 150 K C 2.177 178.639 176.600 -0.231 0.000 1.049 150 K CA 0.730 56.904 56.287 -0.189 0.000 0.939 150 K CB 0.016 32.444 32.500 -0.121 0.000 0.717 150 K HN -0.055 nan 8.250 nan 0.000 0.438 151 V N 1.767 121.464 119.914 -0.362 0.000 2.407 151 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 151 V C 1.873 177.829 176.094 -0.231 0.000 1.055 151 V CA 1.587 63.670 62.300 -0.361 0.000 1.049 151 V CB -0.292 31.166 31.823 -0.607 0.000 0.662 151 V HN 0.295 nan 8.190 nan 0.000 0.455 152 L N 0.028 121.116 121.223 -0.225 0.000 2.592 152 L HA 0.341 4.680 4.340 -0.002 0.000 0.227 152 L C 1.542 178.312 176.870 -0.166 0.000 1.127 152 L CA 0.636 55.378 54.840 -0.163 0.000 0.884 152 L CB -0.511 41.465 42.059 -0.137 0.000 1.065 152 L HN 0.515 nan 8.230 nan 0.000 0.457 153 G N 1.539 110.230 108.800 -0.181 0.000 2.273 153 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.280 153 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.280 153 G C 0.206 174.982 174.900 -0.207 0.000 1.047 153 G CA -0.297 44.706 45.100 -0.161 0.000 0.869 153 G HN 0.180 nan 8.290 nan 0.000 0.502 154 I N 1.221 121.599 120.570 -0.319 0.000 2.587 154 I HA 0.156 4.325 4.170 -0.002 0.000 0.284 154 I C 0.718 176.639 176.117 -0.328 0.000 1.134 154 I CA -0.172 60.844 61.300 -0.474 0.000 1.410 154 I CB -0.371 37.077 38.000 -0.920 0.000 1.392 154 I HN 0.583 nan 8.210 nan 0.000 0.545 155 N N 5.262 123.824 118.700 -0.231 0.000 2.701 155 N HA 0.296 5.035 4.740 -0.002 0.000 0.290 155 N C 0.478 175.960 175.510 -0.047 0.000 1.338 155 N CA -0.891 52.085 53.050 -0.123 0.000 0.799 155 N CB 0.569 39.010 38.487 -0.077 0.000 1.491 155 N HN 0.240 nan 8.380 nan 0.000 0.540 156 L N 0.070 121.294 121.223 0.003 0.000 2.079 156 L HA -0.046 4.293 4.340 -0.002 0.000 0.210 156 L C 1.732 178.694 176.870 0.154 0.000 1.081 156 L CA 1.906 56.804 54.840 0.097 0.000 0.752 156 L CB -0.843 41.258 42.059 0.070 0.000 0.896 156 L HN 0.699 nan 8.230 nan 0.000 0.433 157 E N -0.656 119.591 120.200 0.079 0.000 2.118 157 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 157 E C 1.755 178.413 176.600 0.097 0.000 0.992 157 E CA 1.330 57.774 56.400 0.074 0.000 0.804 157 E CB -0.160 29.562 29.700 0.037 0.000 0.741 157 E HN 0.606 nan 8.360 nan 0.000 0.458 158 D N 0.209 120.659 120.400 0.083 0.000 2.117 158 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 158 D C 1.719 178.210 176.300 0.318 0.000 0.987 158 D CA 0.759 54.836 54.000 0.129 0.000 0.829 158 D CB -0.344 40.425 40.800 -0.052 0.000 0.961 158 D HN 0.145 nan 8.370 nan 0.000 0.460 159 F N 1.468 121.527 119.950 0.182 0.000 2.102 159 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 159 F C 2.257 178.177 175.800 0.199 0.000 1.105 159 F CA 1.130 59.311 58.000 0.301 0.000 1.239 159 F CB -0.154 38.960 39.000 0.189 0.000 0.991 159 F HN -0.174 nan 8.300 nan 0.000 0.474 160 I N 0.606 121.188 120.570 0.020 0.000 2.208 160 I HA -0.330 3.839 4.170 -0.002 0.000 0.245 160 I C 2.701 178.755 176.117 -0.105 0.000 1.097 160 I CA 1.240 62.466 61.300 -0.122 0.000 1.363 160 I CB -0.863 37.156 38.000 0.031 0.000 1.051 160 I HN 0.294 nan 8.210 nan 0.000 0.413 161 A N 0.430 123.253 122.820 0.004 0.000 1.972 161 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 161 A C 2.302 179.900 177.584 0.023 0.000 1.169 161 A CA 1.863 53.916 52.037 0.027 0.000 0.635 161 A CB -0.827 18.216 19.000 0.072 0.000 0.810 161 A HN 0.399 nan 8.150 nan 0.000 0.446 162 V N -1.598 118.341 119.914 0.042 0.000 3.235 162 V HA 0.080 4.198 4.120 -0.002 0.000 0.259 162 V C 1.796 177.835 176.094 -0.093 0.000 1.133 162 V CA 1.178 63.509 62.300 0.051 0.000 1.128 162 V CB -0.825 31.125 31.823 0.212 0.000 0.757 162 V HN 0.641 nan 8.190 nan 0.000 0.469 163 I N -2.247 118.182 120.570 -0.235 0.000 3.928 163 I HA 0.339 4.508 4.170 -0.002 0.000 0.335 163 I C 0.946 176.968 176.117 -0.158 0.000 1.325 163 I CA -0.104 61.041 61.300 -0.258 0.000 1.107 163 I CB -0.166 37.559 38.000 -0.458 0.000 1.014 163 I HN 0.265 nan 8.210 nan 0.000 0.400 164 Q N 0.000 119.735 119.800 -0.109 0.000 2.315 164 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 164 Q CA 0.000 55.765 55.803 -0.064 0.000 1.022 164 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481