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 3bx4_1_C DATA FIRST_RESID 3 DATA SEQUENCE EDcDFGWSPY DQHcYQAFNE QKTWDEAEKF cRAQENGAHL ASIESNGEAD DATA SEQUENCE FVSWLISQKD ELADEDYVWI GLRAQNKEQQ CSSEWSDGSS VSYENLIDLH DATA SEQUENCE TKKcGALEKL TGFRKWVNYY cEQMHAFVcK LLPY 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.564 176.600 -0.060 0.000 1.382 3 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 3 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 4 D N 0.004 120.369 120.400 -0.058 0.000 8.956 4 D HA -0.115 4.525 4.640 -0.000 0.000 0.275 4 D C -0.813 175.436 176.300 -0.084 0.000 2.495 4 D CA 0.493 54.453 54.000 -0.066 0.000 2.321 4 D CB -0.462 40.292 40.800 -0.077 0.000 0.956 4 D HN 0.481 nan 8.370 nan 0.000 0.669 5 c N 2.626 121.197 118.600 -0.049 0.000 2.593 5 c HA 0.208 4.778 4.570 -0.000 0.000 0.409 5 c C 1.169 175.215 174.090 -0.073 0.000 1.304 5 c CA -0.380 55.936 56.329 -0.022 0.000 2.007 5 c CB 0.642 43.234 42.510 0.137 0.000 2.614 5 c HN 0.463 nan 8.230 nan 0.000 0.585 6 D N 0.162 120.518 120.400 -0.073 0.000 2.377 6 D HA 0.284 4.923 4.640 -0.000 0.000 0.245 6 D C -0.251 176.102 176.300 0.089 0.000 1.196 6 D CA -0.473 53.490 54.000 -0.060 0.000 0.962 6 D CB 0.379 41.197 40.800 0.031 0.000 1.127 6 D HN 0.359 nan 8.370 nan 0.000 0.471 7 F N 0.326 120.409 119.950 0.221 0.000 2.623 7 F HA 0.208 4.734 4.527 -0.000 0.000 0.386 7 F C 2.018 177.976 175.800 0.264 0.000 1.068 7 F CA 1.352 59.472 58.000 0.201 0.000 1.265 7 F CB -0.064 39.017 39.000 0.135 0.000 1.026 7 F HN 0.535 nan 8.300 nan 0.000 0.568 8 G N 1.319 110.299 108.800 0.300 0.000 2.217 8 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 8 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 8 G C -0.309 174.557 174.900 -0.056 0.000 0.990 8 G CA -0.450 44.699 45.100 0.083 0.000 0.627 8 G HN 0.583 nan 8.290 nan 0.000 0.522 9 W N 1.170 122.523 121.300 0.089 0.000 2.512 9 W HA 0.753 5.413 4.660 -0.000 0.000 0.335 9 W C 0.261 176.877 176.519 0.161 0.000 1.088 9 W CA -0.481 56.936 57.345 0.120 0.000 1.236 9 W CB 1.831 31.366 29.460 0.126 0.000 1.307 9 W HN 0.096 nan 8.180 nan 0.000 0.567 10 S N 3.878 119.871 115.700 0.488 0.000 2.454 10 S HA 0.501 4.971 4.470 -0.000 0.000 0.306 10 S C -2.494 172.450 174.600 0.574 0.000 1.100 10 S CA -1.289 57.211 58.200 0.500 0.000 1.087 10 S CB 1.499 65.045 63.200 0.576 0.000 1.019 10 S HN 0.128 nan 8.310 nan 0.000 0.480 11 P HA 0.360 nan 4.420 nan 0.000 0.288 11 P C -1.546 175.811 177.300 0.095 0.000 1.267 11 P CA -0.398 62.860 63.100 0.264 0.000 0.815 11 P CB 0.632 32.420 31.700 0.146 0.000 0.989 12 Y N 2.071 122.279 120.300 -0.154 0.000 2.441 12 Y HA 0.248 4.798 4.550 -0.000 0.000 0.334 12 Y C 0.141 175.984 175.900 -0.095 0.000 1.061 12 Y CA -0.020 57.777 58.100 -0.505 0.000 1.032 12 Y CB 0.989 38.459 38.460 -1.650 0.000 1.266 12 Y HN 0.436 nan 8.280 nan 0.000 0.441 13 D N 1.354 121.288 120.400 -0.778 0.000 3.417 13 D HA -0.321 4.319 4.640 -0.000 0.000 0.163 13 D C 0.929 177.129 176.300 -0.167 0.000 1.070 13 D CA 1.969 55.710 54.000 -0.433 0.000 1.047 13 D CB -0.407 40.157 40.800 -0.392 0.000 0.514 13 D HN 0.773 nan 8.370 nan 0.000 0.532 14 Q N 1.474 121.200 119.800 -0.123 0.000 2.280 14 Q HA 0.042 4.381 4.340 -0.000 0.000 0.201 14 Q C -0.083 175.736 176.000 -0.301 0.000 0.890 14 Q CA 0.769 56.442 55.803 -0.216 0.000 0.947 14 Q CB 0.043 28.611 28.738 -0.283 0.000 1.081 14 Q HN 0.641 nan 8.270 nan 0.000 0.502 15 H N -0.848 118.248 119.070 0.043 0.000 2.737 15 H HA 0.552 5.108 4.556 -0.000 0.000 0.358 15 H C -0.750 174.612 175.328 0.058 0.000 1.187 15 H CA -0.530 55.508 56.048 -0.016 0.000 1.221 15 H CB 1.737 31.419 29.762 -0.133 0.000 1.799 15 H HN 0.121 nan 8.280 nan 0.000 0.568 16 c N 1.678 120.329 118.600 0.085 0.000 2.493 16 c HA 0.568 5.138 4.570 -0.000 0.000 0.326 16 c C -1.128 173.176 174.090 0.357 0.000 1.200 16 c CA -0.773 55.730 56.329 0.289 0.000 1.739 16 c CB -0.278 42.316 42.510 0.140 0.000 2.300 16 c HN 0.626 nan 8.230 nan 0.000 0.500 17 Y N 0.673 121.394 120.300 0.702 0.000 2.553 17 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 17 Y C -0.116 175.959 175.900 0.292 0.000 1.019 17 Y CA -0.663 57.806 58.100 0.616 0.000 1.032 17 Y CB 1.483 40.291 38.460 0.579 0.000 1.284 17 Y HN 0.672 nan 8.280 nan 0.000 0.466 18 Q N 1.404 121.238 119.800 0.056 0.000 2.320 18 Q HA 0.815 5.154 4.340 -0.000 0.000 0.272 18 Q C -1.904 173.793 176.000 -0.504 0.000 1.023 18 Q CA -0.841 54.627 55.803 -0.557 0.000 0.855 18 Q CB 2.113 29.948 28.738 -1.505 0.000 1.367 18 Q HN 0.867 nan 8.270 nan 0.000 0.406 19 A N 3.484 125.950 122.820 -0.590 0.000 2.292 19 A HA 0.744 5.064 4.320 -0.000 0.000 0.319 19 A C -1.433 175.667 177.584 -0.807 0.000 1.206 19 A CA -0.283 51.448 52.037 -0.510 0.000 0.835 19 A CB 0.251 19.005 19.000 -0.410 0.000 1.164 19 A HN 0.579 nan 8.150 nan 0.000 0.505 20 F N 2.005 121.555 119.950 -0.666 0.000 2.458 20 F HA 0.306 4.833 4.527 -0.000 0.000 0.336 20 F C 1.558 176.961 175.800 -0.661 0.000 1.114 20 F CA -0.750 56.798 58.000 -0.754 0.000 0.987 20 F CB 1.924 40.203 39.000 -1.202 0.000 1.130 20 F HN 0.763 nan 8.300 nan 0.000 0.458 21 N N 1.010 119.557 118.700 -0.254 0.000 2.373 21 N HA -0.035 4.704 4.740 -0.000 0.000 0.181 21 N C -0.249 175.201 175.510 -0.100 0.000 1.082 21 N CA 0.038 52.981 53.050 -0.178 0.000 0.885 21 N CB -0.016 38.383 38.487 -0.146 0.000 0.977 21 N HN 0.567 nan 8.380 nan 0.000 0.462 22 E N 1.806 121.952 120.200 -0.089 0.000 2.765 22 E HA -0.086 4.264 4.350 -0.000 0.000 0.256 22 E C -0.447 176.202 176.600 0.082 0.000 0.935 22 E CA 0.733 57.118 56.400 -0.024 0.000 0.954 22 E CB 0.293 29.944 29.700 -0.082 0.000 0.908 22 E HN 0.278 nan 8.360 nan 0.000 0.500 23 Q N 3.276 123.122 119.800 0.076 0.000 2.322 23 Q HA 0.291 4.631 4.340 -0.000 0.000 0.256 23 Q C -0.460 175.623 176.000 0.139 0.000 0.960 23 Q CA 0.002 55.880 55.803 0.125 0.000 0.934 23 Q CB 1.106 29.867 28.738 0.039 0.000 1.200 23 Q HN 0.281 nan 8.270 nan 0.000 0.435 24 K N 0.915 121.459 120.400 0.241 0.000 2.477 24 K HA 0.350 4.670 4.320 -0.000 0.000 0.255 24 K C -0.299 176.455 176.600 0.257 0.000 0.952 24 K CA -0.688 55.676 56.287 0.128 0.000 0.826 24 K CB 1.923 34.366 32.500 -0.094 0.000 1.331 24 K HN 0.627 nan 8.250 nan 0.000 0.437 25 T N -2.141 112.488 114.554 0.126 0.000 2.748 25 T HA -0.029 4.321 4.350 -0.000 0.000 0.304 25 T C 1.012 175.608 174.700 -0.174 0.000 1.041 25 T CA -0.249 61.929 62.100 0.131 0.000 1.033 25 T CB 0.457 69.349 68.868 0.040 0.000 0.995 25 T HN 0.788 nan 8.240 nan 0.000 0.536 26 W N 0.977 121.836 121.300 -0.734 0.000 2.333 26 W HA -0.118 4.542 4.660 -0.000 0.000 0.316 26 W C 1.844 178.057 176.519 -0.510 0.000 1.215 26 W CA 1.871 58.573 57.345 -1.072 0.000 1.278 26 W CB -0.374 28.328 29.460 -1.264 0.000 1.154 26 W HN 0.769 nan 8.180 nan 0.000 0.486 27 D N 0.046 120.447 120.400 0.001 0.000 2.123 27 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 27 D C 1.934 178.113 176.300 -0.201 0.000 0.992 27 D CA 1.608 55.593 54.000 -0.026 0.000 0.833 27 D CB -0.448 40.388 40.800 0.060 0.000 0.954 27 D HN 0.179 nan 8.370 nan 0.000 0.455 28 E N 0.521 120.605 120.200 -0.194 0.000 2.150 28 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 28 E C 2.007 178.388 176.600 -0.364 0.000 0.985 28 E CA 0.719 56.997 56.400 -0.203 0.000 0.814 28 E CB -0.390 29.229 29.700 -0.135 0.000 0.752 28 E HN 0.237 nan 8.360 nan 0.000 0.466 29 A N 1.069 123.533 122.820 -0.594 0.000 1.873 29 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 29 A C 2.205 179.341 177.584 -0.747 0.000 1.186 29 A CA 1.806 53.210 52.037 -1.056 0.000 0.616 29 A CB -0.462 17.861 19.000 -1.127 0.000 0.823 29 A HN 0.218 nan 8.150 nan 0.000 0.442 30 E N 0.504 120.268 120.200 -0.728 0.000 2.058 30 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 30 E C 1.932 178.350 176.600 -0.303 0.000 0.997 30 E CA 1.946 58.016 56.400 -0.550 0.000 0.801 30 E CB -0.233 29.017 29.700 -0.750 0.000 0.746 30 E HN 0.588 nan 8.360 nan 0.000 0.450 31 K N -0.588 119.663 120.400 -0.249 0.000 2.063 31 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 31 K C 2.204 178.734 176.600 -0.117 0.000 1.048 31 K CA 1.492 57.691 56.287 -0.148 0.000 0.928 31 K CB -0.475 31.964 32.500 -0.103 0.000 0.713 31 K HN 0.224 nan 8.250 nan 0.000 0.442 32 F N 1.491 121.265 119.950 -0.293 0.000 2.134 32 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 32 F C 2.223 177.903 175.800 -0.200 0.000 1.097 32 F CA 1.249 59.095 58.000 -0.257 0.000 1.264 32 F CB -0.211 38.583 39.000 -0.344 0.000 1.001 32 F HN 0.002 nan 8.300 nan 0.000 0.479 33 c N 0.994 119.578 118.600 -0.026 0.000 2.440 33 c HA -0.104 4.465 4.570 -0.000 0.000 0.278 33 c C 2.682 176.692 174.090 -0.134 0.000 1.295 33 c CA 0.602 56.935 56.329 0.007 0.000 1.738 33 c CB -1.153 41.400 42.510 0.071 0.000 1.987 33 c HN 0.390 nan 8.230 nan 0.000 0.492 34 R N 1.178 121.555 120.500 -0.205 0.000 2.237 34 R HA 0.006 4.346 4.340 -0.000 0.000 0.219 34 R C 1.954 178.135 176.300 -0.198 0.000 1.080 34 R CA 1.199 57.153 56.100 -0.243 0.000 0.995 34 R CB -0.667 29.502 30.300 -0.218 0.000 0.875 34 R HN 0.557 nan 8.270 nan 0.000 0.462 35 A N 0.945 123.627 122.820 -0.230 0.000 2.251 35 A HA 0.028 4.347 4.320 -0.000 0.000 0.209 35 A C 0.344 177.787 177.584 -0.235 0.000 1.187 35 A CA 0.100 51.997 52.037 -0.233 0.000 0.823 35 A CB 0.180 19.018 19.000 -0.269 0.000 0.846 35 A HN 0.039 nan 8.150 nan 0.000 0.486 36 Q N 0.847 120.527 119.800 -0.200 0.000 2.243 36 Q HA 0.343 4.683 4.340 -0.000 0.000 0.252 36 Q C 0.234 176.186 176.000 -0.081 0.000 0.909 36 Q CA -0.285 55.479 55.803 -0.065 0.000 0.922 36 Q CB 1.081 29.954 28.738 0.224 0.000 1.215 36 Q HN 0.463 nan 8.270 nan 0.000 0.427 37 E N 1.630 121.785 120.200 -0.074 0.000 3.304 37 E HA -0.284 4.066 4.350 -0.000 0.000 0.365 37 E C 0.560 177.081 176.600 -0.132 0.000 1.512 37 E CA 1.600 57.911 56.400 -0.148 0.000 1.642 37 E CB -1.055 28.439 29.700 -0.344 0.000 1.738 37 E HN 0.941 nan 8.360 nan 0.000 0.483 38 N N 2.297 120.907 118.700 -0.150 0.000 2.322 38 N HA 0.159 4.898 4.740 -0.000 0.000 0.216 38 N C 0.515 175.971 175.510 -0.090 0.000 1.144 38 N CA 0.952 53.943 53.050 -0.099 0.000 0.830 38 N CB 0.706 39.151 38.487 -0.071 0.000 1.034 38 N HN 0.745 nan 8.380 nan 0.000 0.484 39 G N -0.377 108.347 108.800 -0.126 0.000 2.721 39 G HA2 0.184 4.144 3.960 -0.000 0.000 0.462 39 G HA3 0.184 4.144 3.960 -0.000 0.000 0.462 39 G C -0.260 174.526 174.900 -0.189 0.000 1.062 39 G CA -0.348 44.657 45.100 -0.157 0.000 1.233 39 G HN 0.611 nan 8.290 nan 0.000 0.545 40 A N 2.899 125.616 122.820 -0.172 0.000 2.240 40 A HA 0.986 5.305 4.320 -0.000 0.000 0.292 40 A C 0.297 177.718 177.584 -0.271 0.000 1.121 40 A CA -0.421 51.562 52.037 -0.089 0.000 0.851 40 A CB 0.843 19.929 19.000 0.144 0.000 1.167 40 A HN 0.874 nan 8.150 nan 0.000 0.503 41 H N -1.365 117.748 119.070 0.071 0.000 2.977 41 H HA 0.348 4.904 4.556 -0.000 0.000 0.350 41 H C -0.822 174.544 175.328 0.064 0.000 1.238 41 H CA -0.636 55.427 56.048 0.026 0.000 1.124 41 H CB 1.077 30.846 29.762 0.011 0.000 1.866 41 H HN 0.537 nan 8.280 nan 0.000 0.550 42 L N 1.313 122.609 121.223 0.122 0.000 2.543 42 L HA 0.029 4.369 4.340 -0.000 0.000 0.285 42 L C 0.893 177.868 176.870 0.176 0.000 1.236 42 L CA -0.162 54.742 54.840 0.107 0.000 0.871 42 L CB 0.191 42.193 42.059 -0.095 0.000 1.121 42 L HN 0.616 nan 8.230 nan 0.000 0.501 43 A N 3.248 126.203 122.820 0.225 0.000 2.520 43 A HA 0.297 4.617 4.320 -0.000 0.000 0.245 43 A C 0.461 178.131 177.584 0.144 0.000 1.072 43 A CA -0.123 52.046 52.037 0.221 0.000 0.761 43 A CB 0.050 19.253 19.000 0.337 0.000 1.004 43 A HN 0.758 nan 8.150 nan 0.000 0.499 44 S N 2.052 117.810 115.700 0.096 0.000 2.616 44 S HA 0.741 5.211 4.470 -0.000 0.000 0.277 44 S C -0.365 174.316 174.600 0.135 0.000 1.234 44 S CA -0.562 57.671 58.200 0.055 0.000 1.028 44 S CB 0.839 64.048 63.200 0.015 0.000 0.988 44 S HN 0.519 nan 8.310 nan 0.000 0.522 45 I N 1.895 122.558 120.570 0.155 0.000 2.439 45 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 45 I C -0.032 176.284 176.117 0.332 0.000 1.021 45 I CA -0.320 61.154 61.300 0.289 0.000 1.091 45 I CB 1.964 40.199 38.000 0.392 0.000 1.242 45 I HN 0.699 nan 8.210 nan 0.000 0.439 46 E N 3.676 124.034 120.200 0.264 0.000 2.562 46 E HA 0.183 4.533 4.350 -0.000 0.000 0.214 46 E C -0.115 176.605 176.600 0.199 0.000 0.979 46 E CA 0.123 56.656 56.400 0.222 0.000 1.002 46 E CB 0.917 30.723 29.700 0.176 0.000 1.048 46 E HN 0.671 nan 8.360 nan 0.000 0.488 47 S N -0.965 114.858 115.700 0.205 0.000 2.611 47 S HA 0.320 4.790 4.470 -0.000 0.000 0.268 47 S C 0.389 175.071 174.600 0.137 0.000 1.156 47 S CA -0.765 57.529 58.200 0.157 0.000 0.817 47 S CB 0.959 64.260 63.200 0.168 0.000 1.122 47 S HN -0.217 nan 8.310 nan 0.000 0.466 48 N N 0.860 119.616 118.700 0.093 0.000 2.166 48 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 48 N C 1.810 177.370 175.510 0.083 0.000 1.019 48 N CA 1.868 54.958 53.050 0.067 0.000 0.856 48 N CB -0.934 37.577 38.487 0.039 0.000 0.993 48 N HN 0.853 nan 8.380 nan 0.000 0.426 49 G N 0.683 109.558 108.800 0.125 0.000 2.408 49 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 49 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 49 G C 1.440 176.367 174.900 0.045 0.000 1.150 49 G CA 0.521 45.717 45.100 0.160 0.000 0.776 49 G HN 0.396 nan 8.290 nan 0.000 0.542 50 E N 0.318 120.572 120.200 0.089 0.000 2.107 50 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 50 E C 2.755 179.354 176.600 -0.001 0.000 0.982 50 E CA 0.757 57.111 56.400 -0.077 0.000 0.809 50 E CB -0.174 29.641 29.700 0.193 0.000 0.756 50 E HN 0.311 nan 8.360 nan 0.000 0.459 51 A N 1.497 124.374 122.820 0.095 0.000 1.883 51 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 51 A C 1.807 179.429 177.584 0.062 0.000 1.186 51 A CA 1.990 54.101 52.037 0.124 0.000 0.624 51 A CB -0.640 18.433 19.000 0.122 0.000 0.822 51 A HN 0.274 nan 8.150 nan 0.000 0.444 52 D N -1.203 119.214 120.400 0.029 0.000 2.123 52 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 52 D C 1.605 177.903 176.300 -0.004 0.000 0.992 52 D CA 1.380 55.392 54.000 0.020 0.000 0.833 52 D CB -0.449 40.360 40.800 0.015 0.000 0.954 52 D HN 0.492 nan 8.370 nan 0.000 0.455 53 F N 1.330 121.123 119.950 -0.263 0.000 2.084 53 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 53 F C 2.186 177.910 175.800 -0.128 0.000 1.111 53 F CA 1.022 58.814 58.000 -0.345 0.000 1.224 53 F CB -0.394 37.972 39.000 -1.056 0.000 0.991 53 F HN -0.213 nan 8.300 nan 0.000 0.471 54 V N -0.431 119.370 119.914 -0.188 0.000 2.343 54 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 54 V C 2.683 178.680 176.094 -0.162 0.000 1.051 54 V CA 1.966 64.161 62.300 -0.175 0.000 1.036 54 V CB -1.110 30.741 31.823 0.047 0.000 0.654 54 V HN 0.538 nan 8.190 nan 0.000 0.451 55 S N -1.163 114.513 115.700 -0.040 0.000 2.359 55 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 55 S C 1.691 176.263 174.600 -0.048 0.000 1.035 55 S CA 2.121 60.333 58.200 0.019 0.000 1.018 55 S CB -0.518 62.741 63.200 0.098 0.000 0.876 55 S HN 0.742 nan 8.310 nan 0.000 0.448 56 W N 1.564 122.710 121.300 -0.257 0.000 2.358 56 W HA -0.068 4.592 4.660 -0.000 0.000 0.303 56 W C 1.903 178.199 176.519 -0.371 0.000 1.208 56 W CA 1.374 58.551 57.345 -0.280 0.000 1.274 56 W CB -0.732 28.551 29.460 -0.294 0.000 1.138 56 W HN 0.382 nan 8.180 nan 0.000 0.515 57 L N 0.735 121.616 121.223 -0.569 0.000 2.046 57 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 57 L C 2.311 178.807 176.870 -0.623 0.000 1.077 57 L CA 2.032 56.412 54.840 -0.767 0.000 0.747 57 L CB -0.763 40.900 42.059 -0.661 0.000 0.896 57 L HN 0.084 nan 8.230 nan 0.000 0.432 58 I N -1.515 118.753 120.570 -0.505 0.000 2.286 58 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 58 I C 2.299 178.121 176.117 -0.492 0.000 1.104 58 I CA 1.132 62.108 61.300 -0.540 0.000 1.397 58 I CB -0.329 37.233 38.000 -0.730 0.000 1.072 58 I HN 0.148 nan 8.210 nan 0.000 0.417 59 S N 0.145 115.597 115.700 -0.414 0.000 2.419 59 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 59 S C 1.870 176.230 174.600 -0.400 0.000 1.016 59 S CA 0.949 58.964 58.200 -0.308 0.000 0.974 59 S CB -0.159 62.928 63.200 -0.188 0.000 0.786 59 S HN 0.424 nan 8.310 nan 0.000 0.492 60 Q N 0.654 120.087 119.800 -0.612 0.000 2.435 60 Q HA 0.118 4.458 4.340 -0.000 0.000 0.207 60 Q C 0.420 176.177 176.000 -0.405 0.000 0.956 60 Q CA 0.605 56.049 55.803 -0.597 0.000 0.917 60 Q CB 0.039 28.227 28.738 -0.917 0.000 0.997 60 Q HN 0.319 nan 8.270 nan 0.000 0.497 61 K N 2.145 122.317 120.400 -0.380 0.000 2.250 61 K HA 0.039 4.358 4.320 -0.000 0.000 0.280 61 K C -0.052 176.408 176.600 -0.233 0.000 1.098 61 K CA -0.102 55.999 56.287 -0.310 0.000 0.916 61 K CB 0.848 33.139 32.500 -0.348 0.000 1.209 61 K HN 0.004 nan 8.250 nan 0.000 0.461 62 D N 2.380 122.668 120.400 -0.187 0.000 2.123 62 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 62 D C 0.925 177.153 176.300 -0.120 0.000 0.992 62 D CA 1.562 55.480 54.000 -0.137 0.000 0.833 62 D CB 0.360 41.093 40.800 -0.112 0.000 0.954 62 D HN 0.595 nan 8.370 nan 0.000 0.455 63 E N -0.018 120.105 120.200 -0.130 0.000 2.401 63 E HA -0.042 4.308 4.350 -0.000 0.000 0.199 63 E C 1.468 178.001 176.600 -0.112 0.000 1.023 63 E CA 0.182 56.516 56.400 -0.111 0.000 0.859 63 E CB 0.018 29.649 29.700 -0.114 0.000 0.780 63 E HN 0.290 nan 8.360 nan 0.000 0.523 64 L N 0.091 121.227 121.223 -0.144 0.000 2.653 64 L HA 0.215 4.555 4.340 -0.000 0.000 0.231 64 L C 1.962 178.780 176.870 -0.087 0.000 1.153 64 L CA -0.292 54.462 54.840 -0.144 0.000 0.933 64 L CB -0.033 41.879 42.059 -0.245 0.000 1.175 64 L HN 0.151 nan 8.230 nan 0.000 0.473 65 A N 0.160 122.938 122.820 -0.069 0.000 1.908 65 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 65 A C 1.541 179.119 177.584 -0.010 0.000 1.181 65 A CA 1.745 53.759 52.037 -0.039 0.000 0.627 65 A CB -0.166 18.807 19.000 -0.045 0.000 0.818 65 A HN 0.364 nan 8.150 nan 0.000 0.445 66 D N -0.675 119.718 120.400 -0.012 0.000 2.368 66 D HA 0.153 4.793 4.640 -0.000 0.000 0.218 66 D C 0.152 176.462 176.300 0.016 0.000 1.112 66 D CA 0.003 54.002 54.000 -0.002 0.000 0.834 66 D CB 0.173 40.969 40.800 -0.007 0.000 0.953 66 D HN 0.535 nan 8.370 nan 0.000 0.505 67 E N 1.783 122.004 120.200 0.036 0.000 2.338 67 E HA 0.027 4.377 4.350 -0.000 0.000 0.272 67 E C 0.646 177.279 176.600 0.056 0.000 1.029 67 E CA -0.197 56.244 56.400 0.068 0.000 0.872 67 E CB 0.928 30.659 29.700 0.052 0.000 1.015 67 E HN -0.084 nan 8.360 nan 0.000 0.417 68 D N 2.960 123.343 120.400 -0.029 0.000 2.301 68 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 68 D C -0.322 175.563 176.300 -0.692 0.000 0.979 68 D CA 0.626 54.416 54.000 -0.350 0.000 0.874 68 D CB -0.169 40.380 40.800 -0.419 0.000 0.968 68 D HN 0.335 nan 8.370 nan 0.000 0.510 69 Y N -0.665 119.514 120.300 -0.201 0.000 2.524 69 Y HA 0.559 5.108 4.550 -0.000 0.000 0.347 69 Y C -0.704 175.043 175.900 -0.256 0.000 1.005 69 Y CA -1.251 56.609 58.100 -0.400 0.000 1.025 69 Y CB 2.778 40.603 38.460 -1.058 0.000 1.275 69 Y HN -0.346 nan 8.280 nan 0.000 0.460 70 V N 1.733 121.656 119.914 0.016 0.000 2.525 70 V HA 0.256 4.376 4.120 -0.000 0.000 0.299 70 V C -1.062 175.107 176.094 0.125 0.000 1.034 70 V CA -1.350 60.958 62.300 0.013 0.000 0.863 70 V CB 1.203 32.994 31.823 -0.053 0.000 0.999 70 V HN 0.749 nan 8.190 nan 0.000 0.423 71 W N 5.606 127.086 121.300 0.299 0.000 2.181 71 W HA 0.558 5.218 4.660 -0.000 0.000 0.335 71 W C 0.456 177.119 176.519 0.240 0.000 1.310 71 W CA -0.244 57.281 57.345 0.301 0.000 1.226 71 W CB 0.633 30.251 29.460 0.264 0.000 1.155 71 W HN 0.575 nan 8.180 nan 0.000 0.565 72 I N -0.843 120.055 120.570 0.546 0.000 3.516 72 I HA 0.773 4.943 4.170 -0.000 0.000 0.302 72 I C 0.941 177.275 176.117 0.363 0.000 1.143 72 I CA -1.324 60.172 61.300 0.327 0.000 1.003 72 I CB 1.324 39.430 38.000 0.177 0.000 1.347 72 I HN 0.477 nan 8.210 nan 0.000 0.486 73 G N 1.531 110.465 108.800 0.224 0.000 3.314 73 G HA2 0.318 4.277 3.960 -0.000 0.000 0.238 73 G HA3 0.318 4.277 3.960 -0.000 0.000 0.238 73 G C 0.251 175.346 174.900 0.325 0.000 1.184 73 G CA -0.200 45.081 45.100 0.302 0.000 0.806 73 G HN 0.344 nan 8.290 nan 0.000 0.536 74 L N 0.926 122.256 121.223 0.177 0.000 2.360 74 L HA 0.509 4.849 4.340 -0.000 0.000 0.276 74 L C 0.361 177.165 176.870 -0.110 0.000 1.121 74 L CA -0.555 54.267 54.840 -0.031 0.000 0.845 74 L CB 0.950 42.906 42.059 -0.171 0.000 1.143 74 L HN 0.046 nan 8.230 nan 0.000 0.452 75 R N 3.506 123.889 120.500 -0.195 0.000 2.564 75 R HA 0.584 4.924 4.340 -0.000 0.000 0.284 75 R C -1.100 175.037 176.300 -0.272 0.000 1.031 75 R CA -0.391 55.444 56.100 -0.442 0.000 0.904 75 R CB 1.677 31.615 30.300 -0.603 0.000 1.199 75 R HN 0.592 nan 8.270 nan 0.000 0.443 76 A N 3.183 125.836 122.820 -0.278 0.000 2.409 76 A HA 0.248 4.567 4.320 -0.000 0.000 0.262 76 A C 0.007 177.498 177.584 -0.155 0.000 1.113 76 A CA -0.234 51.700 52.037 -0.172 0.000 0.790 76 A CB 0.555 19.465 19.000 -0.150 0.000 1.046 76 A HN 0.784 nan 8.150 nan 0.000 0.496 77 Q N 1.056 120.794 119.800 -0.103 0.000 2.396 77 Q HA 0.010 4.349 4.340 -0.000 0.000 0.209 77 Q C 0.338 176.298 176.000 -0.068 0.000 0.906 77 Q CA -0.030 55.724 55.803 -0.082 0.000 0.927 77 Q CB -0.212 28.492 28.738 -0.056 0.000 1.069 77 Q HN 0.816 nan 8.270 nan 0.000 0.523 78 N N 2.853 121.513 118.700 -0.066 0.000 2.412 78 N HA -0.105 4.635 4.740 -0.000 0.000 0.258 78 N C 0.982 176.453 175.510 -0.065 0.000 1.236 78 N CA 0.415 53.430 53.050 -0.059 0.000 0.882 78 N CB 0.822 39.274 38.487 -0.059 0.000 1.066 78 N HN 0.195 nan 8.380 nan 0.000 0.465 79 K N 1.720 122.088 120.400 -0.055 0.000 2.288 79 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 79 K C -0.059 176.507 176.600 -0.057 0.000 1.048 79 K CA 0.466 56.721 56.287 -0.053 0.000 0.956 79 K CB 0.146 32.621 32.500 -0.041 0.000 0.746 79 K HN 0.400 nan 8.250 nan 0.000 0.461 80 E N 1.771 121.935 120.200 -0.060 0.000 2.404 80 E HA -0.017 4.333 4.350 -0.000 0.000 0.261 80 E C 0.790 177.346 176.600 -0.074 0.000 1.074 80 E CA 0.051 56.411 56.400 -0.066 0.000 0.917 80 E CB 0.747 30.404 29.700 -0.072 0.000 0.965 80 E HN 0.215 nan 8.360 nan 0.000 0.433 81 Q N 0.469 120.224 119.800 -0.075 0.000 2.432 81 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 81 Q C 0.035 175.985 176.000 -0.084 0.000 0.945 81 Q CA 0.616 56.374 55.803 -0.075 0.000 0.924 81 Q CB 0.205 28.902 28.738 -0.068 0.000 1.016 81 Q HN 0.483 nan 8.270 nan 0.000 0.503 82 Q N -2.350 117.392 119.800 -0.096 0.000 2.340 82 Q HA 0.323 4.663 4.340 -0.000 0.000 0.276 82 Q C -0.484 175.450 176.000 -0.110 0.000 1.048 82 Q CA -0.515 55.225 55.803 -0.104 0.000 0.832 82 Q CB 0.958 29.625 28.738 -0.119 0.000 1.373 82 Q HN -0.052 nan 8.270 nan 0.000 0.409 83 C N 0.785 120.025 119.300 -0.100 0.000 2.780 83 C HA 0.413 4.873 4.460 -0.000 0.000 0.287 83 C C 0.104 175.035 174.990 -0.097 0.000 1.288 83 C CA -0.318 58.647 59.018 -0.089 0.000 1.713 83 C CB -0.772 26.926 27.740 -0.070 0.000 1.955 83 C HN 0.725 nan 8.230 nan 0.000 0.613 84 S N 1.808 117.430 115.700 -0.129 0.000 2.400 84 S HA 0.162 4.632 4.470 -0.000 0.000 0.295 84 S C 1.150 175.637 174.600 -0.189 0.000 1.113 84 S CA -0.120 57.990 58.200 -0.150 0.000 1.064 84 S CB 0.662 63.756 63.200 -0.177 0.000 0.990 84 S HN 0.738 nan 8.310 nan 0.000 0.502 85 S N 1.969 117.589 115.700 -0.134 0.000 2.575 85 S HA 0.208 4.677 4.470 -0.000 0.000 0.215 85 S C 0.237 174.766 174.600 -0.118 0.000 0.966 85 S CA -0.256 57.869 58.200 -0.125 0.000 0.911 85 S CB 0.121 63.280 63.200 -0.069 0.000 0.780 85 S HN 0.682 nan 8.310 nan 0.000 0.514 86 E N 0.322 120.449 120.200 -0.123 0.000 2.248 86 E HA 0.347 4.697 4.350 -0.000 0.000 0.267 86 E C -1.366 175.184 176.600 -0.082 0.000 0.877 86 E CA -0.895 55.473 56.400 -0.053 0.000 0.759 86 E CB 1.172 30.883 29.700 0.018 0.000 1.182 86 E HN 0.399 nan 8.360 nan 0.000 0.418 87 W N 1.089 122.397 121.300 0.015 0.000 2.079 87 W HA -0.039 4.621 4.660 -0.000 0.000 0.354 87 W C 1.938 178.464 176.519 0.013 0.000 1.302 87 W CA 0.106 57.461 57.345 0.016 0.000 1.281 87 W CB 0.458 29.931 29.460 0.021 0.000 1.165 87 W HN 0.586 nan 8.180 nan 0.000 0.603 88 S N -0.276 115.598 115.700 0.289 0.000 2.419 88 S HA -0.279 4.191 4.470 -0.000 0.000 0.233 88 S C 1.166 175.846 174.600 0.134 0.000 1.016 88 S CA 1.592 59.888 58.200 0.161 0.000 0.974 88 S CB -0.557 62.721 63.200 0.130 0.000 0.786 88 S HN 0.646 nan 8.310 nan 0.000 0.492 89 D N 0.481 120.977 120.400 0.159 0.000 2.363 89 D HA 0.239 4.879 4.640 -0.000 0.000 0.226 89 D C 1.471 177.829 176.300 0.096 0.000 1.020 89 D CA 0.710 54.765 54.000 0.093 0.000 0.892 89 D CB -0.703 40.120 40.800 0.038 0.000 0.900 89 D HN 0.607 nan 8.370 nan 0.000 0.531 90 G N -0.125 108.755 108.800 0.134 0.000 2.217 90 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.246 90 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.246 90 G C 0.456 175.433 174.900 0.128 0.000 0.990 90 G CA 0.382 45.546 45.100 0.106 0.000 0.627 90 G HN 0.870 nan 8.290 nan 0.000 0.522 91 S N 0.255 116.060 115.700 0.175 0.000 2.592 91 S HA 0.695 5.164 4.470 -0.000 0.000 0.271 91 S C 0.492 175.269 174.600 0.294 0.000 1.326 91 S CA 0.500 58.812 58.200 0.187 0.000 1.024 91 S CB 1.803 65.081 63.200 0.130 0.000 0.921 91 S HN 0.762 nan 8.310 nan 0.000 0.527 92 S N 0.835 116.663 115.700 0.213 0.000 2.580 92 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 92 S C -0.095 174.662 174.600 0.262 0.000 1.329 92 S CA -0.763 57.539 58.200 0.171 0.000 1.036 92 S CB 0.640 63.901 63.200 0.102 0.000 0.919 92 S HN 0.613 nan 8.310 nan 0.000 0.515 93 V N 3.568 123.546 119.914 0.107 0.000 2.488 93 V HA 0.262 4.382 4.120 -0.000 0.000 0.277 93 V C 0.944 177.118 176.094 0.134 0.000 1.046 93 V CA 0.247 62.609 62.300 0.104 0.000 0.986 93 V CB 0.749 32.439 31.823 -0.222 0.000 0.989 93 V HN 1.107 nan 8.190 nan 0.000 0.475 94 S N 4.475 120.310 115.700 0.225 0.000 3.414 94 S HA 0.173 4.643 4.470 -0.000 0.000 0.193 94 S C 0.509 175.218 174.600 0.181 0.000 0.825 94 S CA -0.178 58.118 58.200 0.161 0.000 0.837 94 S CB -0.311 62.986 63.200 0.161 0.000 0.940 94 S HN 0.537 nan 8.310 nan 0.000 0.639 95 Y N 3.596 123.970 120.300 0.123 0.000 2.904 95 Y HA 0.290 4.840 4.550 -0.000 0.000 0.336 95 Y C -0.061 175.926 175.900 0.145 0.000 1.263 95 Y CA 0.573 58.743 58.100 0.116 0.000 1.547 95 Y CB 0.129 38.654 38.460 0.108 0.000 1.272 95 Y HN 0.462 nan 8.280 nan 0.000 0.596 96 E N 4.608 124.439 120.200 -0.615 0.000 2.366 96 E HA 0.162 4.512 4.350 -0.000 0.000 0.278 96 E C -1.440 174.730 176.600 -0.717 0.000 0.923 96 E CA -0.959 55.132 56.400 -0.516 0.000 0.761 96 E CB 1.739 31.297 29.700 -0.237 0.000 1.231 96 E HN 0.704 nan 8.360 nan 0.000 0.443 97 N N 3.340 121.755 118.700 -0.475 0.000 2.844 97 N HA 0.229 4.969 4.740 -0.000 0.000 0.268 97 N C -0.411 175.013 175.510 -0.144 0.000 1.574 97 N CA 0.038 52.911 53.050 -0.294 0.000 0.838 97 N CB 0.408 38.800 38.487 -0.158 0.000 1.177 97 N HN 0.375 nan 8.380 nan 0.000 0.495 98 L N 3.272 124.410 121.223 -0.142 0.000 2.685 98 L HA 0.198 4.538 4.340 -0.000 0.000 0.233 98 L C 1.880 178.686 176.870 -0.107 0.000 1.173 98 L CA 0.003 54.777 54.840 -0.110 0.000 0.961 98 L CB -0.122 41.873 42.059 -0.107 0.000 1.217 98 L HN 0.591 nan 8.230 nan 0.000 0.478 99 I N -3.640 116.875 120.570 -0.092 0.000 2.493 99 I HA -0.116 4.054 4.170 -0.000 0.000 0.254 99 I C 1.209 177.260 176.117 -0.110 0.000 1.160 99 I CA 1.230 62.481 61.300 -0.081 0.000 1.445 99 I CB -0.166 37.804 38.000 -0.049 0.000 1.086 99 I HN 0.097 nan 8.210 nan 0.000 0.433 100 D N 1.315 121.643 120.400 -0.120 0.000 2.348 100 D HA 0.279 4.919 4.640 -0.000 0.000 0.211 100 D C 0.843 176.955 176.300 -0.312 0.000 0.998 100 D CA 0.516 54.423 54.000 -0.156 0.000 0.873 100 D CB 0.343 41.090 40.800 -0.089 0.000 0.925 100 D HN 0.333 nan 8.370 nan 0.000 0.524 101 L N 0.283 121.315 121.223 -0.319 0.000 2.387 101 L HA 0.322 4.662 4.340 -0.000 0.000 0.266 101 L C 0.258 176.800 176.870 -0.548 0.000 1.059 101 L CA -0.675 53.952 54.840 -0.355 0.000 0.801 101 L CB 1.275 43.252 42.059 -0.137 0.000 1.223 101 L HN -0.002 nan 8.230 nan 0.000 0.456 102 H N -0.555 118.541 119.070 0.043 0.000 2.679 102 H HA 0.158 4.714 4.556 -0.000 0.000 0.367 102 H C -0.510 174.903 175.328 0.142 0.000 1.162 102 H CA -0.654 55.431 56.048 0.063 0.000 1.181 102 H CB 2.086 31.851 29.762 0.004 0.000 1.693 102 H HN 0.419 nan 8.280 nan 0.000 0.538 103 T N 1.018 115.700 114.554 0.213 0.000 2.871 103 T HA -0.032 4.318 4.350 -0.000 0.000 0.296 103 T C 0.665 175.398 174.700 0.055 0.000 0.998 103 T CA 0.188 62.336 62.100 0.079 0.000 1.162 103 T CB -0.162 68.709 68.868 0.004 0.000 0.947 103 T HN 0.444 nan 8.240 nan 0.000 0.536 104 K N 4.301 124.641 120.400 -0.101 0.000 3.095 104 K HA 0.223 4.543 4.320 -0.000 0.000 0.220 104 K C 0.756 177.240 176.600 -0.193 0.000 1.216 104 K CA -0.131 55.985 56.287 -0.285 0.000 1.167 104 K CB 0.178 32.408 32.500 -0.449 0.000 1.199 104 K HN 0.533 nan 8.250 nan 0.000 0.458 105 K N -0.020 120.267 120.400 -0.188 0.000 2.514 105 K HA 0.184 4.504 4.320 -0.000 0.000 0.207 105 K C -0.634 175.764 176.600 -0.338 0.000 1.035 105 K CA -0.244 55.912 56.287 -0.218 0.000 1.113 105 K CB 0.555 32.931 32.500 -0.208 0.000 0.846 105 K HN 0.153 nan 8.250 nan 0.000 0.491 106 c N 0.365 118.776 118.600 -0.316 0.000 2.456 106 c HA 0.622 5.192 4.570 -0.000 0.000 0.325 106 c C 0.826 174.919 174.090 0.005 0.000 1.217 106 c CA -1.073 54.974 56.329 -0.470 0.000 1.687 106 c CB 1.153 43.167 42.510 -0.826 0.000 2.270 106 c HN 0.532 nan 8.230 nan 0.000 0.499 107 G N 1.067 109.912 108.800 0.075 0.000 2.389 107 G HA2 0.735 4.695 3.960 -0.000 0.000 0.317 107 G HA3 0.735 4.695 3.960 -0.000 0.000 0.317 107 G C -0.743 174.460 174.900 0.506 0.000 1.137 107 G CA -0.027 45.219 45.100 0.242 0.000 0.870 107 G HN 1.251 nan 8.290 nan 0.000 0.496 108 A N 0.920 123.962 122.820 0.369 0.000 2.594 108 A HA 0.779 5.099 4.320 -0.000 0.000 0.291 108 A C -0.846 176.905 177.584 0.277 0.000 1.105 108 A CA -0.678 51.555 52.037 0.327 0.000 0.694 108 A CB 1.132 20.186 19.000 0.090 0.000 1.291 108 A HN 0.686 nan 8.150 nan 0.000 0.410 109 L N 0.872 122.263 121.223 0.279 0.000 2.343 109 L HA 0.599 4.939 4.340 -0.000 0.000 0.275 109 L C 0.276 177.293 176.870 0.245 0.000 1.056 109 L CA -0.440 54.592 54.840 0.320 0.000 0.804 109 L CB 1.584 43.888 42.059 0.407 0.000 1.203 109 L HN 0.931 nan 8.230 nan 0.000 0.440 110 E N 1.723 121.924 120.200 0.002 0.000 2.266 110 E HA 0.258 4.608 4.350 -0.000 0.000 0.268 110 E C -0.156 175.879 176.600 -0.942 0.000 0.879 110 E CA -0.890 55.261 56.400 -0.416 0.000 0.762 110 E CB 2.143 31.616 29.700 -0.378 0.000 1.199 110 E HN 0.471 nan 8.360 nan 0.000 0.422 111 K N 1.891 121.562 120.400 -1.215 0.000 2.103 111 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 111 K C 1.745 177.900 176.600 -0.742 0.000 1.048 111 K CA 1.288 56.766 56.287 -1.348 0.000 0.930 111 K CB -0.121 31.972 32.500 -0.678 0.000 0.716 111 K HN 0.645 nan 8.250 nan 0.000 0.444 112 L N 1.230 122.129 121.223 -0.540 0.000 2.079 112 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 112 L C 1.514 178.218 176.870 -0.277 0.000 1.081 112 L CA 2.267 56.906 54.840 -0.336 0.000 0.752 112 L CB -0.594 41.303 42.059 -0.270 0.000 0.896 112 L HN 0.334 nan 8.230 nan 0.000 0.433 113 T N -3.854 110.518 114.554 -0.303 0.000 3.269 113 T HA 0.537 4.887 4.350 -0.000 0.000 0.269 113 T C 1.046 175.622 174.700 -0.206 0.000 0.993 113 T CA -0.054 61.925 62.100 -0.201 0.000 0.909 113 T CB -0.205 68.584 68.868 -0.131 0.000 1.115 113 T HN 0.569 nan 8.240 nan 0.000 0.543 114 G N 1.565 110.179 108.800 -0.310 0.000 2.143 114 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 114 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 114 G C 0.324 175.183 174.900 -0.069 0.000 0.991 114 G CA -0.324 44.661 45.100 -0.193 0.000 0.689 114 G HN 0.759 nan 8.290 nan 0.000 0.522 115 F N -2.057 117.861 119.950 -0.052 0.000 3.074 115 F HA -0.251 4.276 4.527 -0.000 0.000 0.287 115 F C 1.687 177.506 175.800 0.031 0.000 0.932 115 F CA 1.661 59.648 58.000 -0.021 0.000 0.995 115 F CB -1.285 37.687 39.000 -0.045 0.000 0.966 115 F HN 0.469 nan 8.300 nan 0.000 0.721 116 R N -0.345 120.235 120.500 0.134 0.000 2.502 116 R HA 0.170 4.510 4.340 -0.000 0.000 0.174 116 R C 0.716 177.082 176.300 0.110 0.000 1.201 116 R CA -0.288 55.882 56.100 0.118 0.000 1.151 116 R CB 0.307 30.635 30.300 0.046 0.000 1.202 116 R HN -0.134 nan 8.270 nan 0.000 0.509 117 K N 1.497 121.916 120.400 0.031 0.000 2.401 117 K HA -0.010 4.310 4.320 -0.000 0.000 0.278 117 K C -0.456 176.265 176.600 0.202 0.000 1.018 117 K CA 0.160 56.440 56.287 -0.011 0.000 0.981 117 K CB 0.283 32.759 32.500 -0.040 0.000 0.933 117 K HN 0.087 nan 8.250 nan 0.000 0.477 118 W N 2.789 124.128 121.300 0.065 0.000 2.190 118 W HA 0.211 4.871 4.660 -0.000 0.000 0.330 118 W C 0.538 177.102 176.519 0.075 0.000 1.299 118 W CA -0.856 56.542 57.345 0.089 0.000 1.215 118 W CB -0.425 29.093 29.460 0.096 0.000 1.147 118 W HN 0.206 nan 8.180 nan 0.000 0.563 119 V N 1.001 121.108 119.914 0.322 0.000 3.040 119 V HA 0.595 4.715 4.120 -0.000 0.000 0.312 119 V C -0.241 175.972 176.094 0.197 0.000 1.115 119 V CA -1.346 61.083 62.300 0.215 0.000 0.998 119 V CB 1.915 33.842 31.823 0.172 0.000 1.042 119 V HN 0.597 nan 8.190 nan 0.000 0.433 120 N N 1.793 120.577 118.700 0.140 0.000 2.509 120 N HA 0.529 5.269 4.740 -0.000 0.000 0.287 120 N C -1.194 174.385 175.510 0.116 0.000 1.121 120 N CA -0.342 52.770 53.050 0.102 0.000 0.977 120 N CB 2.317 40.814 38.487 0.016 0.000 1.167 120 N HN 0.996 nan 8.380 nan 0.000 0.476 121 Y N -0.345 119.902 120.300 -0.090 0.000 2.829 121 Y HA 0.340 4.890 4.550 -0.000 0.000 0.322 121 Y C -0.967 174.869 175.900 -0.105 0.000 1.357 121 Y CA -1.339 56.607 58.100 -0.258 0.000 1.081 121 Y CB 1.458 39.678 38.460 -0.401 0.000 1.339 121 Y HN 0.389 nan 8.280 nan 0.000 0.469 122 Y N 1.537 121.702 120.300 -0.226 0.000 2.486 122 Y HA 0.114 4.664 4.550 -0.000 0.000 0.348 122 Y C 1.130 177.180 175.900 0.250 0.000 1.000 122 Y CA -0.348 57.704 58.100 -0.081 0.000 1.253 122 Y CB 0.460 38.737 38.460 -0.304 0.000 1.140 122 Y HN 0.628 nan 8.280 nan 0.000 0.526 123 c N 1.362 120.064 118.600 0.170 0.000 2.403 123 c HA -0.190 4.380 4.570 -0.000 0.000 0.279 123 c C 2.029 176.169 174.090 0.084 0.000 1.269 123 c CA 1.025 57.327 56.329 -0.045 0.000 1.774 123 c CB -0.388 42.021 42.510 -0.168 0.000 1.993 123 c HN 0.799 nan 8.230 nan 0.000 0.496 124 E N 0.499 120.786 120.200 0.145 0.000 2.489 124 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 124 E C 0.653 177.357 176.600 0.173 0.000 1.057 124 E CA 0.275 56.736 56.400 0.102 0.000 0.866 124 E CB -0.201 29.501 29.700 0.004 0.000 0.916 124 E HN 0.740 nan 8.360 nan 0.000 0.500 125 Q N 0.190 120.209 119.800 0.365 0.000 2.293 125 Q HA 0.314 4.654 4.340 -0.000 0.000 0.251 125 Q C -0.093 176.169 176.000 0.438 0.000 0.930 125 Q CA -0.094 55.925 55.803 0.360 0.000 0.893 125 Q CB 1.162 30.193 28.738 0.488 0.000 1.215 125 Q HN 0.037 nan 8.270 nan 0.000 0.425 126 M N 3.514 123.168 119.600 0.089 0.000 2.120 126 M HA 0.246 4.726 4.480 -0.000 0.000 0.354 126 M C -0.557 175.557 176.300 -0.310 0.000 1.287 126 M CA 0.246 55.583 55.300 0.061 0.000 1.103 126 M CB 0.461 33.065 32.600 0.008 0.000 1.623 126 M HN 0.448 nan 8.290 nan 0.000 0.471 127 H N 0.572 119.829 119.070 0.312 0.000 2.977 127 H HA 0.581 5.137 4.556 -0.000 0.000 0.350 127 H C -0.631 174.833 175.328 0.228 0.000 1.238 127 H CA -0.914 55.189 56.048 0.092 0.000 1.124 127 H CB 1.395 30.964 29.762 -0.322 0.000 1.866 127 H HN 0.756 nan 8.280 nan 0.000 0.550 128 A N 0.920 123.879 122.820 0.231 0.000 2.409 128 A HA 0.463 4.783 4.320 -0.000 0.000 0.246 128 A C -0.529 177.229 177.584 0.290 0.000 1.099 128 A CA 0.383 52.495 52.037 0.126 0.000 0.789 128 A CB -0.400 18.570 19.000 -0.051 0.000 1.053 128 A HN 0.507 nan 8.150 nan 0.000 0.503 129 F N -2.933 117.093 119.950 0.127 0.000 2.741 129 F HA 0.680 5.206 4.527 -0.000 0.000 0.313 129 F C -1.205 174.703 175.800 0.181 0.000 1.153 129 F CA -1.289 56.830 58.000 0.198 0.000 0.931 129 F CB 1.099 40.247 39.000 0.246 0.000 1.335 129 F HN 0.367 nan 8.300 nan 0.000 0.460 130 V N 1.087 121.231 119.914 0.384 0.000 2.638 130 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 130 V C -0.661 175.705 176.094 0.454 0.000 1.052 130 V CA -0.779 61.692 62.300 0.284 0.000 0.885 130 V CB 1.607 33.548 31.823 0.197 0.000 0.999 130 V HN 1.111 nan 8.190 nan 0.000 0.424 131 c N 4.121 123.033 118.600 0.520 0.000 2.370 131 c HA 0.693 5.263 4.570 -0.000 0.000 0.354 131 c C 0.169 174.564 174.090 0.508 0.000 1.218 131 c CA -0.741 55.917 56.329 0.549 0.000 2.154 131 c CB 0.875 43.831 42.510 0.744 0.000 2.391 131 c HN 0.938 nan 8.230 nan 0.000 0.540 132 K N 1.748 122.364 120.400 0.359 0.000 2.443 132 K HA 0.782 5.102 4.320 -0.000 0.000 0.252 132 K C -1.803 174.852 176.600 0.091 0.000 0.933 132 K CA -0.499 55.817 56.287 0.049 0.000 0.792 132 K CB 1.367 33.805 32.500 -0.103 0.000 1.185 132 K HN 0.603 nan 8.250 nan 0.000 0.425 133 L N 4.455 125.675 121.223 -0.004 0.000 2.401 133 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 133 L C -1.920 174.985 176.870 0.059 0.000 0.991 133 L CA -0.807 54.009 54.840 -0.039 0.000 0.818 133 L CB 1.838 43.697 42.059 -0.332 0.000 1.321 133 L HN 0.717 nan 8.230 nan 0.000 0.413 134 L N 7.347 128.627 121.223 0.095 0.000 2.264 134 L HA 0.667 5.006 4.340 -0.000 0.000 0.287 134 L C -2.308 174.544 176.870 -0.030 0.000 1.039 134 L CA -1.586 53.268 54.840 0.025 0.000 0.829 134 L CB 0.716 42.801 42.059 0.043 0.000 1.211 134 L HN 0.490 nan 8.230 nan 0.000 0.427 135 P HA 0.258 nan 4.420 nan 0.000 0.271 135 P C -1.452 175.889 177.300 0.069 0.000 1.216 135 P CA 0.195 63.258 63.100 -0.061 0.000 0.776 135 P CB 0.916 32.552 31.700 -0.106 0.000 0.881 136 Y N 0.000 120.237 120.300 -0.106 0.000 2.660 136 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 136 Y CA 0.000 58.053 58.100 -0.078 0.000 1.940 136 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 136 Y HN 0.000 nan 8.280 nan 0.000 0.758