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 3i8g_1_L DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.724 176.600 0.207 0.000 1.382 2 E CA 0.000 56.496 56.400 0.161 0.000 0.976 2 E CB 0.000 29.771 29.700 0.119 0.000 0.812 3 Q N 0.407 120.398 119.800 0.318 0.000 2.284 3 Q HA 0.349 4.689 4.340 0.000 0.000 0.269 3 Q C -1.845 174.446 176.000 0.485 0.000 1.026 3 Q CA -0.718 55.316 55.803 0.387 0.000 0.831 3 Q CB 1.949 30.938 28.738 0.419 0.000 1.322 3 Q HN 0.042 nan 8.270 nan 0.000 0.419 4 Y N 1.560 121.915 120.300 0.091 0.000 2.350 4 Y HA 0.343 4.893 4.550 0.000 0.000 0.340 4 Y C -0.706 175.288 175.900 0.157 0.000 1.006 4 Y CA -0.599 57.542 58.100 0.068 0.000 1.166 4 Y CB 0.611 38.967 38.460 -0.175 0.000 1.168 4 Y HN 0.531 nan 8.280 nan 0.000 0.502 5 Y N 1.929 122.323 120.300 0.156 0.000 2.446 5 Y HA 0.824 5.374 4.550 0.000 0.000 0.345 5 Y C -0.249 175.588 175.900 -0.104 0.000 0.984 5 Y CA -0.899 57.112 58.100 -0.149 0.000 1.058 5 Y CB 1.976 40.263 38.460 -0.288 0.000 1.220 5 Y HN 0.652 nan 8.280 nan 0.000 0.455 6 G N 2.039 110.051 108.800 -1.314 0.000 2.692 6 G HA2 0.498 4.458 3.960 0.000 0.000 0.291 6 G HA3 0.498 4.458 3.960 0.000 0.000 0.291 6 G C -1.601 172.699 174.900 -1.000 0.000 1.423 6 G CA -0.952 43.670 45.100 -0.796 0.000 0.843 6 G HN 0.560 nan 8.290 nan 0.000 0.486 7 T N -0.331 113.994 114.554 -0.381 0.000 2.928 7 T HA 0.676 5.026 4.350 0.000 0.000 0.284 7 T C 0.250 174.882 174.700 -0.114 0.000 1.008 7 T CA -0.003 61.995 62.100 -0.170 0.000 1.057 7 T CB 1.721 70.593 68.868 0.005 0.000 1.018 7 T HN 1.022 nan 8.240 nan 0.000 0.493 8 G N 1.820 110.590 108.800 -0.050 0.000 2.753 8 G HA2 0.625 4.585 3.960 0.000 0.000 0.282 8 G HA3 0.625 4.585 3.960 0.000 0.000 0.282 8 G C -1.056 173.859 174.900 0.024 0.000 1.512 8 G CA -0.722 44.371 45.100 -0.012 0.000 1.076 8 G HN 0.547 nan 8.290 nan 0.000 0.545 9 R N 1.728 122.242 120.500 0.024 0.000 2.533 9 R HA 0.612 4.952 4.340 0.000 0.000 0.288 9 R C -0.997 175.318 176.300 0.024 0.000 1.039 9 R CA -0.953 55.165 56.100 0.030 0.000 0.909 9 R CB 2.603 32.921 30.300 0.029 0.000 1.195 9 R HN 0.374 nan 8.270 nan 0.000 0.438 10 R N 2.761 123.276 120.500 0.025 0.000 2.912 10 R HA 0.088 4.428 4.340 0.000 0.000 0.278 10 R C -1.392 174.915 176.300 0.011 0.000 1.533 10 R CA -0.547 55.562 56.100 0.015 0.000 1.061 10 R CB 1.027 31.335 30.300 0.015 0.000 1.313 10 R HN 0.778 nan 8.270 nan 0.000 0.443 11 K N 2.677 123.082 120.400 0.008 0.000 3.898 11 K HA -0.183 4.137 4.320 0.000 0.000 0.282 11 K C -0.277 176.330 176.600 0.011 0.000 1.014 11 K CA 1.151 57.441 56.287 0.005 0.000 0.848 11 K CB -0.414 32.084 32.500 -0.002 0.000 1.469 11 K HN 0.740 nan 8.250 nan 0.000 0.446 12 E N -2.539 117.671 120.200 0.016 0.000 2.553 12 E HA -0.220 4.130 4.350 0.000 0.000 0.264 12 E C -1.195 175.424 176.600 0.032 0.000 1.068 12 E CA 1.350 57.763 56.400 0.022 0.000 0.774 12 E CB -1.489 28.221 29.700 0.018 0.000 1.349 12 E HN 0.673 nan 8.360 nan 0.000 0.404 13 A N 0.433 123.274 122.820 0.036 0.000 2.360 13 A HA 0.562 4.882 4.320 0.000 0.000 0.309 13 A C -0.060 177.558 177.584 0.058 0.000 1.311 13 A CA -0.404 51.663 52.037 0.050 0.000 0.805 13 A CB 1.109 20.137 19.000 0.047 0.000 1.144 13 A HN 0.024 nan 8.150 nan 0.000 0.486 14 V N 2.509 122.463 119.914 0.067 0.000 2.334 14 V HA 0.602 4.722 4.120 0.000 0.000 0.267 14 V C 0.483 176.629 176.094 0.087 0.000 1.040 14 V CA 0.244 62.587 62.300 0.071 0.000 0.866 14 V CB 0.637 32.502 31.823 0.070 0.000 1.019 14 V HN 1.036 nan 8.190 nan 0.000 0.468 15 A N 6.054 128.923 122.820 0.081 0.000 2.393 15 A HA 0.835 5.155 4.320 0.000 0.000 0.306 15 A C -0.387 177.237 177.584 0.067 0.000 1.050 15 A CA -0.862 51.227 52.037 0.087 0.000 0.724 15 A CB 1.426 20.481 19.000 0.092 0.000 1.248 15 A HN 0.739 nan 8.150 nan 0.000 0.424 16 R N 1.343 121.917 120.500 0.122 0.000 2.343 16 R HA 0.560 4.900 4.340 0.000 0.000 0.320 16 R C -1.205 175.130 176.300 0.059 0.000 0.956 16 R CA -0.499 55.689 56.100 0.146 0.000 0.836 16 R CB 1.952 32.590 30.300 0.562 0.000 1.151 16 R HN 0.468 nan 8.270 nan 0.000 0.450 17 V N 4.841 124.540 119.914 -0.358 0.000 2.472 17 V HA 0.514 4.634 4.120 0.000 0.000 0.290 17 V C -0.717 175.160 176.094 -0.362 0.000 1.037 17 V CA -0.470 61.702 62.300 -0.214 0.000 0.908 17 V CB 1.103 32.802 31.823 -0.206 0.000 0.985 17 V HN 0.519 nan 8.190 nan 0.000 0.454 18 F N 4.594 124.614 119.950 0.117 0.000 2.569 18 F HA 0.738 5.265 4.527 0.000 0.000 0.312 18 F C -0.285 175.634 175.800 0.198 0.000 1.109 18 F CA -0.730 57.423 58.000 0.256 0.000 0.919 18 F CB 1.695 40.937 39.000 0.403 0.000 1.211 18 F HN 0.164 nan 8.300 nan 0.000 0.446 19 L N 2.657 124.086 121.223 0.344 0.000 2.354 19 L HA 0.816 5.156 4.340 0.000 0.000 0.264 19 L C -0.978 175.963 176.870 0.118 0.000 1.008 19 L CA -1.125 53.821 54.840 0.177 0.000 0.819 19 L CB 2.497 44.569 42.059 0.022 0.000 1.339 19 L HN 0.497 nan 8.230 nan 0.000 0.420 20 R N 1.362 121.872 120.500 0.016 0.000 2.625 20 R HA 0.313 4.653 4.340 0.000 0.000 0.286 20 R C -2.687 173.482 176.300 -0.219 0.000 1.406 20 R CA -1.580 54.483 56.100 -0.062 0.000 1.052 20 R CB 0.939 31.239 30.300 -0.000 0.000 1.203 20 R HN 0.210 nan 8.270 nan 0.000 0.502 21 P HA -0.059 nan 4.420 nan 0.000 0.212 21 P C -0.057 177.061 177.300 -0.304 0.000 0.974 21 P CA 0.823 63.532 63.100 -0.652 0.000 1.226 21 P CB 0.299 31.588 31.700 -0.684 0.000 1.258 22 G N 2.646 111.322 108.800 -0.207 0.000 2.871 22 G HA2 0.177 4.137 3.960 0.000 0.000 0.282 22 G HA3 0.177 4.137 3.960 0.000 0.000 0.282 22 G C 0.790 175.648 174.900 -0.070 0.000 1.212 22 G CA -0.373 44.660 45.100 -0.111 0.000 0.812 22 G HN 0.338 nan 8.290 nan 0.000 0.547 23 N N -0.409 118.263 118.700 -0.047 0.000 2.064 23 N HA 0.108 4.848 4.740 0.000 0.000 0.200 23 N C 1.597 177.090 175.510 -0.028 0.000 1.028 23 N CA 3.487 56.517 53.050 -0.034 0.000 0.880 23 N CB -0.322 38.151 38.487 -0.024 0.000 1.062 23 N HN 1.833 nan 8.380 nan 0.000 0.454 24 G N -1.264 107.526 108.800 -0.016 0.000 2.738 24 G HA2 -0.216 3.744 3.960 0.000 0.000 0.195 24 G HA3 -0.216 3.744 3.960 0.000 0.000 0.195 24 G C -0.179 174.719 174.900 -0.003 0.000 1.001 24 G CA -0.020 45.076 45.100 -0.006 0.000 0.759 24 G HN 0.805 nan 8.290 nan 0.000 0.494 25 K N 0.459 120.861 120.400 0.003 0.000 2.457 25 K HA 0.437 4.757 4.320 0.000 0.000 0.269 25 K C -0.457 176.161 176.600 0.029 0.000 0.969 25 K CA 0.319 56.615 56.287 0.017 0.000 0.921 25 K CB 0.961 33.474 32.500 0.023 0.000 0.940 25 K HN 0.390 nan 8.250 nan 0.000 0.517 26 V N 1.025 120.965 119.914 0.044 0.000 2.733 26 V HA 0.315 4.436 4.120 0.000 0.000 0.306 26 V C -0.933 175.227 176.094 0.110 0.000 1.084 26 V CA -0.848 61.488 62.300 0.061 0.000 0.905 26 V CB 2.167 33.972 31.823 -0.029 0.000 1.010 26 V HN 1.002 nan 8.190 nan 0.000 0.424 27 T N 3.424 118.062 114.554 0.139 0.000 2.900 27 T HA 0.802 5.152 4.350 0.000 0.000 0.295 27 T C -1.046 173.672 174.700 0.030 0.000 1.044 27 T CA -0.539 61.633 62.100 0.120 0.000 0.995 27 T CB 2.125 71.096 68.868 0.172 0.000 1.072 27 T HN 0.441 nan 8.240 nan 0.000 0.473 28 V N 2.888 122.758 119.914 -0.073 0.000 2.851 28 V HA 0.403 4.523 4.120 0.000 0.000 0.307 28 V C 0.007 175.933 176.094 -0.281 0.000 1.129 28 V CA -1.081 61.095 62.300 -0.207 0.000 0.932 28 V CB 1.819 33.536 31.823 -0.177 0.000 1.024 28 V HN 0.984 nan 8.190 nan 0.000 0.426 29 N N 2.527 121.076 118.700 -0.251 0.000 2.681 29 N HA -0.198 4.542 4.740 0.000 0.000 0.250 29 N C 0.889 176.295 175.510 -0.173 0.000 1.133 29 N CA 2.085 54.989 53.050 -0.244 0.000 0.732 29 N CB -0.860 37.356 38.487 -0.452 0.000 1.107 29 N HN 1.838 nan 8.380 nan 0.000 0.559 30 G N -1.079 107.675 108.800 -0.076 0.000 2.248 30 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 30 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 30 G C -0.382 174.485 174.900 -0.055 0.000 1.082 30 G CA 0.456 45.542 45.100 -0.024 0.000 0.863 30 G HN 0.558 nan 8.290 nan 0.000 0.495 31 Q N -0.432 119.322 119.800 -0.077 0.000 2.456 31 Q HA 0.363 4.703 4.340 0.000 0.000 0.284 31 Q C -0.955 175.044 176.000 -0.001 0.000 1.061 31 Q CA -1.132 54.638 55.803 -0.055 0.000 0.799 31 Q CB 1.772 30.445 28.738 -0.108 0.000 1.445 31 Q HN 0.342 nan 8.270 nan 0.000 0.411 32 D N 1.013 121.433 120.400 0.033 0.000 2.372 32 D HA -0.007 4.633 4.640 0.000 0.000 0.243 32 D C 0.562 176.925 176.300 0.104 0.000 1.121 32 D CA 0.130 54.177 54.000 0.078 0.000 0.898 32 D CB 0.813 41.657 40.800 0.074 0.000 1.202 32 D HN 0.437 nan 8.370 nan 0.000 0.428 33 F N 2.633 122.571 119.950 -0.020 0.000 2.063 33 F HA -0.296 4.231 4.527 0.000 0.000 0.298 33 F C 1.816 177.632 175.800 0.026 0.000 1.109 33 F CA 1.799 59.774 58.000 -0.042 0.000 1.212 33 F CB -0.319 38.686 39.000 0.009 0.000 0.973 33 F HN 0.308 nan 8.300 nan 0.000 0.480 34 N N 0.168 118.962 118.700 0.156 0.000 2.104 34 N HA -0.215 4.525 4.740 0.000 0.000 0.190 34 N C 1.884 177.413 175.510 0.032 0.000 1.024 34 N CA 1.576 54.674 53.050 0.079 0.000 0.853 34 N CB -0.537 38.015 38.487 0.108 0.000 1.008 34 N HN 0.483 nan 8.380 nan 0.000 0.424 35 E N -0.921 119.307 120.200 0.047 0.000 2.077 35 E HA -0.231 4.119 4.350 0.000 0.000 0.193 35 E C 1.450 178.104 176.600 0.090 0.000 0.989 35 E CA 0.966 57.399 56.400 0.055 0.000 0.800 35 E CB -0.056 29.675 29.700 0.053 0.000 0.746 35 E HN 0.453 nan 8.360 nan 0.000 0.452 36 Y N -0.464 119.764 120.300 -0.120 0.000 2.301 36 Y HA 0.053 4.603 4.550 0.000 0.000 0.295 36 Y C 0.866 176.791 175.900 0.042 0.000 1.119 36 Y CA 0.863 58.888 58.100 -0.124 0.000 1.162 36 Y CB 0.120 38.389 38.460 -0.317 0.000 1.046 36 Y HN -0.056 nan 8.280 nan 0.000 0.538 37 F N 2.000 121.749 119.950 -0.336 0.000 2.974 37 F HA 0.172 4.699 4.527 0.000 0.000 0.292 37 F C 0.719 176.345 175.800 -0.290 0.000 1.209 37 F CA -0.630 57.084 58.000 -0.476 0.000 1.366 37 F CB -0.278 38.259 39.000 -0.772 0.000 1.033 37 F HN 0.048 nan 8.300 nan 0.000 0.516 38 Q N 0.476 120.273 119.800 -0.005 0.000 2.392 38 Q HA 0.318 4.658 4.340 0.000 0.000 0.262 38 Q C 1.270 177.252 176.000 -0.031 0.000 1.003 38 Q CA 1.069 56.867 55.803 -0.007 0.000 0.888 38 Q CB 1.221 29.964 28.738 0.008 0.000 1.260 38 Q HN 0.636 nan 8.270 nan 0.000 0.435 39 G N 3.252 112.039 108.800 -0.021 0.000 3.078 39 G HA2 -0.337 3.623 3.960 0.000 0.000 0.227 39 G HA3 -0.337 3.623 3.960 0.000 0.000 0.227 39 G C 0.241 175.110 174.900 -0.051 0.000 1.306 39 G CA 0.279 45.361 45.100 -0.031 0.000 0.841 39 G HN 0.652 nan 8.290 nan 0.000 0.530 40 L N 2.275 123.443 121.223 -0.091 0.000 2.921 40 L HA 0.079 4.419 4.340 0.000 0.000 0.299 40 L C 2.103 178.923 176.870 -0.085 0.000 1.120 40 L CA -0.130 54.633 54.840 -0.129 0.000 1.158 40 L CB 0.108 42.015 42.059 -0.254 0.000 1.518 40 L HN 0.164 nan 8.230 nan 0.000 0.433 41 V N 2.741 122.622 119.914 -0.054 0.000 2.944 41 V HA -0.265 3.855 4.120 0.000 0.000 0.265 41 V C 2.310 178.393 176.094 -0.019 0.000 1.125 41 V CA 2.298 64.584 62.300 -0.024 0.000 1.145 41 V CB -1.001 30.810 31.823 -0.020 0.000 0.725 41 V HN 0.918 nan 8.190 nan 0.000 0.510 42 R N 0.056 120.525 120.500 -0.051 0.000 2.307 42 R HA 0.368 4.708 4.340 0.000 0.000 0.200 42 R C 2.143 178.418 176.300 -0.041 0.000 0.893 42 R CA 0.781 56.856 56.100 -0.042 0.000 1.042 42 R CB -0.350 29.910 30.300 -0.067 0.000 1.059 42 R HN 0.255 nan 8.270 nan 0.000 0.530 43 A N 2.400 125.155 122.820 -0.109 0.000 1.917 43 A HA -0.154 4.166 4.320 0.000 0.000 0.219 43 A C 2.096 179.829 177.584 0.249 0.000 1.182 43 A CA 1.909 53.853 52.037 -0.155 0.000 0.633 43 A CB -0.820 17.995 19.000 -0.308 0.000 0.819 43 A HN 0.302 nan 8.150 nan 0.000 0.448 44 V N -2.962 117.125 119.914 0.288 0.000 3.535 44 V HA 0.323 4.443 4.120 0.000 0.000 0.276 44 V C 1.536 177.777 176.094 0.245 0.000 1.227 44 V CA 0.994 63.539 62.300 0.408 0.000 1.209 44 V CB -1.688 30.283 31.823 0.246 0.000 0.969 44 V HN 0.537 nan 8.190 nan 0.000 0.469 45 A N 0.635 123.590 122.820 0.226 0.000 1.901 45 A HA 0.453 4.773 4.320 0.000 0.000 0.210 45 A C 2.449 180.128 177.584 0.158 0.000 1.208 45 A CA 1.145 53.272 52.037 0.151 0.000 0.644 45 A CB -0.817 18.244 19.000 0.101 0.000 0.863 45 A HN 0.991 nan 8.150 nan 0.000 0.454 46 A N 0.227 123.175 122.820 0.213 0.000 1.954 46 A HA -0.207 4.113 4.320 0.000 0.000 0.222 46 A C 1.663 179.275 177.584 0.047 0.000 1.199 46 A CA 2.050 54.188 52.037 0.168 0.000 0.657 46 A CB -0.823 18.342 19.000 0.276 0.000 0.823 46 A HN 0.473 nan 8.150 nan 0.000 0.463 47 L N -0.006 121.192 121.223 -0.043 0.000 2.700 47 L HA -0.034 4.306 4.340 0.000 0.000 0.240 47 L C 1.920 178.750 176.870 -0.066 0.000 1.162 47 L CA 1.419 56.188 54.840 -0.120 0.000 0.874 47 L CB -1.048 40.892 42.059 -0.199 0.000 1.001 47 L HN 0.471 nan 8.230 nan 0.000 0.447 48 E N 1.413 121.617 120.200 0.006 0.000 2.023 48 E HA -0.159 4.191 4.350 0.000 0.000 0.196 48 E C -0.491 176.010 176.600 -0.165 0.000 1.003 48 E CA 1.562 57.976 56.400 0.023 0.000 0.809 48 E CB -1.096 28.752 29.700 0.246 0.000 0.755 48 E HN 0.287 nan 8.360 nan 0.000 0.449 49 P HA -0.131 nan 4.420 nan 0.000 0.226 49 P C 0.859 177.983 177.300 -0.292 0.000 1.146 49 P CA 1.011 63.814 63.100 -0.495 0.000 0.773 49 P CB -0.044 31.412 31.700 -0.407 0.000 0.772 50 L N -1.254 119.844 121.223 -0.207 0.000 2.599 50 L HA 0.109 4.449 4.340 0.000 0.000 0.230 50 L C 2.567 179.365 176.870 -0.120 0.000 1.141 50 L CA 0.427 55.161 54.840 -0.176 0.000 0.877 50 L CB -0.398 41.564 42.059 -0.162 0.000 1.009 50 L HN -0.082 nan 8.230 nan 0.000 0.447 51 R N -0.725 119.699 120.500 -0.126 0.000 2.287 51 R HA 0.218 4.558 4.340 0.000 0.000 0.197 51 R C 2.279 178.517 176.300 -0.103 0.000 0.900 51 R CA 0.703 56.755 56.100 -0.081 0.000 1.052 51 R CB 0.146 30.416 30.300 -0.050 0.000 1.117 51 R HN 0.189 nan 8.270 nan 0.000 0.568 52 A N 1.570 124.275 122.820 -0.191 0.000 1.969 52 A HA -0.032 4.288 4.320 0.000 0.000 0.218 52 A C 1.184 178.668 177.584 -0.166 0.000 1.169 52 A CA 0.947 52.852 52.037 -0.220 0.000 0.635 52 A CB -0.182 18.561 19.000 -0.428 0.000 0.810 52 A HN 0.123 nan 8.150 nan 0.000 0.445 53 V N -2.900 116.932 119.914 -0.136 0.000 2.459 53 V HA 0.391 4.511 4.120 0.000 0.000 0.295 53 V C 0.001 176.095 176.094 0.001 0.000 1.029 53 V CA -0.663 61.601 62.300 -0.059 0.000 0.874 53 V CB 1.394 33.239 31.823 0.037 0.000 0.985 53 V HN 0.299 nan 8.190 nan 0.000 0.438 54 D N 3.403 123.835 120.400 0.055 0.000 2.362 54 D HA -0.145 4.495 4.640 0.000 0.000 0.215 54 D C 1.345 177.832 176.300 0.312 0.000 0.978 54 D CA 1.766 55.854 54.000 0.147 0.000 0.921 54 D CB 0.002 40.900 40.800 0.165 0.000 0.895 54 D HN 0.952 nan 8.370 nan 0.000 0.494 55 A N 0.977 123.946 122.820 0.249 0.000 2.993 55 A HA 0.139 4.459 4.320 0.000 0.000 0.281 55 A C 1.327 178.958 177.584 0.079 0.000 1.847 55 A CA -0.001 52.204 52.037 0.281 0.000 1.470 55 A CB -0.837 18.063 19.000 -0.168 0.000 1.028 55 A HN 0.298 nan 8.150 nan 0.000 0.604 56 L N 1.055 122.310 121.223 0.053 0.000 2.388 56 L HA 0.310 4.650 4.340 0.000 0.000 0.209 56 L C 1.730 178.565 176.870 -0.059 0.000 1.061 56 L CA 1.326 56.143 54.840 -0.039 0.000 0.834 56 L CB 0.300 42.328 42.059 -0.053 0.000 1.029 56 L HN 0.591 nan 8.230 nan 0.000 0.473 57 G N -2.893 105.836 108.800 -0.119 0.000 2.797 57 G HA2 -0.004 3.956 3.960 0.000 0.000 0.209 57 G HA3 -0.004 3.956 3.960 0.000 0.000 0.209 57 G C 0.912 175.771 174.900 -0.067 0.000 1.080 57 G CA -0.182 44.851 45.100 -0.110 0.000 0.897 57 G HN 0.253 nan 8.290 nan 0.000 0.641 58 H N 0.113 119.246 119.070 0.104 0.000 2.426 58 H HA 0.007 4.563 4.556 0.000 0.000 0.298 58 H C 0.172 175.505 175.328 0.008 0.000 1.107 58 H CA 0.768 56.872 56.048 0.094 0.000 1.298 58 H CB 0.021 29.924 29.762 0.235 0.000 1.377 58 H HN 0.261 nan 8.280 nan 0.000 0.519 59 F N 0.357 120.293 119.950 -0.024 0.000 2.483 59 F HA 0.271 4.798 4.527 0.000 0.000 0.329 59 F C 0.668 176.407 175.800 -0.103 0.000 1.064 59 F CA -1.203 56.724 58.000 -0.120 0.000 0.986 59 F CB 1.182 40.055 39.000 -0.212 0.000 1.218 59 F HN -0.134 nan 8.300 nan 0.000 0.484 60 D N 0.510 120.949 120.400 0.064 0.000 2.228 60 D HA 0.686 5.326 4.640 0.000 0.000 0.247 60 D C -1.470 174.877 176.300 0.078 0.000 0.995 60 D CA -0.352 53.670 54.000 0.037 0.000 0.903 60 D CB 2.128 42.926 40.800 -0.002 0.000 1.205 60 D HN 0.652 nan 8.370 nan 0.000 0.459 61 A N 2.284 125.152 122.820 0.081 0.000 2.422 61 A HA 0.530 4.850 4.320 0.000 0.000 0.302 61 A C -1.967 175.740 177.584 0.206 0.000 1.041 61 A CA -0.669 51.437 52.037 0.114 0.000 0.708 61 A CB 1.252 20.271 19.000 0.031 0.000 1.257 61 A HN 0.497 nan 8.150 nan 0.000 0.414 62 Y N 2.719 123.091 120.300 0.119 0.000 2.333 62 Y HA 0.658 5.208 4.550 0.000 0.000 0.324 62 Y C -1.591 174.457 175.900 0.247 0.000 1.033 62 Y CA -1.106 57.070 58.100 0.127 0.000 1.224 62 Y CB 0.811 39.316 38.460 0.075 0.000 1.120 62 Y HN 0.563 nan 8.280 nan 0.000 0.457 63 I N 3.663 124.057 120.570 -0.293 0.000 2.892 63 I HA 0.700 4.870 4.170 0.000 0.000 0.306 63 I C -0.515 175.401 176.117 -0.334 0.000 1.078 63 I CA -0.580 60.620 61.300 -0.168 0.000 1.032 63 I CB 2.637 40.638 38.000 0.002 0.000 1.229 63 I HN 0.504 nan 8.210 nan 0.000 0.435 64 T N 2.866 117.340 114.554 -0.133 0.000 3.293 64 T HA 0.532 4.882 4.350 0.000 0.000 0.320 64 T C -0.913 173.804 174.700 0.029 0.000 0.995 64 T CA -0.298 61.739 62.100 -0.106 0.000 1.041 64 T CB 1.589 70.378 68.868 -0.132 0.000 1.058 64 T HN 0.423 nan 8.240 nan 0.000 0.453 65 V N 3.413 123.357 119.914 0.050 0.000 3.352 65 V HA 0.950 5.070 4.120 0.000 0.000 0.299 65 V C -0.907 175.245 176.094 0.095 0.000 1.228 65 V CA -0.729 61.633 62.300 0.103 0.000 1.017 65 V CB 2.088 34.011 31.823 0.167 0.000 1.237 65 V HN 0.915 nan 8.190 nan 0.000 0.472 66 R N -0.575 119.993 120.500 0.112 0.000 3.570 66 R HA 0.468 4.808 4.340 0.000 0.000 0.270 66 R C -0.720 175.634 176.300 0.089 0.000 0.980 66 R CA 0.218 56.377 56.100 0.099 0.000 0.944 66 R CB 0.678 31.020 30.300 0.070 0.000 1.278 66 R HN 2.246 nan 8.270 nan 0.000 0.549 67 G N 0.931 109.780 108.800 0.081 0.000 2.777 67 G HA2 0.352 4.312 3.960 0.000 0.000 0.686 67 G HA3 0.352 4.312 3.960 0.000 0.000 0.686 67 G C 0.374 175.309 174.900 0.058 0.000 1.177 67 G CA 0.174 45.312 45.100 0.062 0.000 0.775 67 G HN 1.741 nan 8.290 nan 0.000 0.613 68 G N 0.240 109.065 108.800 0.041 0.000 2.498 68 G HA2 0.520 4.480 3.960 0.000 0.000 0.245 68 G HA3 0.520 4.480 3.960 0.000 0.000 0.245 68 G C 1.039 175.952 174.900 0.022 0.000 1.204 68 G CA 0.990 46.106 45.100 0.027 0.000 0.933 68 G HN 2.800 nan 8.290 nan 0.000 0.574 69 G N -1.473 107.328 108.800 0.002 0.000 2.533 69 G HA2 0.650 4.610 3.960 0.000 0.000 0.304 69 G HA3 0.650 4.610 3.960 0.000 0.000 0.304 69 G C 0.489 175.355 174.900 -0.057 0.000 1.263 69 G CA 0.621 45.707 45.100 -0.023 0.000 0.964 69 G HN 0.744 nan 8.290 nan 0.000 0.479 70 K N 0.426 120.758 120.400 -0.113 0.000 2.023 70 K HA -0.230 4.090 4.320 0.000 0.000 0.227 70 K C 2.836 179.262 176.600 -0.290 0.000 1.054 70 K CA 2.273 58.409 56.287 -0.251 0.000 0.977 70 K CB -0.716 31.561 32.500 -0.371 0.000 0.733 70 K HN 0.476 nan 8.250 nan 0.000 0.451 71 S N -0.503 115.045 115.700 -0.254 0.000 2.393 71 S HA -0.266 4.204 4.470 0.000 0.000 0.234 71 S C 2.031 176.552 174.600 -0.132 0.000 1.064 71 S CA 2.183 60.260 58.200 -0.204 0.000 1.088 71 S CB -1.040 62.079 63.200 -0.135 0.000 0.939 71 S HN 0.528 nan 8.310 nan 0.000 0.448 72 G N 0.381 109.133 108.800 -0.081 0.000 2.511 72 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 72 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 72 G C 1.382 176.284 174.900 0.002 0.000 1.218 72 G CA 1.022 46.104 45.100 -0.029 0.000 0.788 72 G HN 0.688 nan 8.290 nan 0.000 0.560 73 Q N 0.086 119.904 119.800 0.030 0.000 2.062 73 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 73 Q C 2.637 178.722 176.000 0.142 0.000 0.996 73 Q CA 1.580 57.461 55.803 0.129 0.000 0.859 73 Q CB -0.412 28.475 28.738 0.248 0.000 0.920 73 Q HN 0.557 nan 8.270 nan 0.000 0.415 74 I N 0.907 121.476 120.570 -0.001 0.000 2.236 74 I HA -0.317 3.853 4.170 0.000 0.000 0.249 74 I C 1.790 177.948 176.117 0.068 0.000 1.102 74 I CA 1.195 62.480 61.300 -0.024 0.000 1.365 74 I CB -0.374 37.413 38.000 -0.355 0.000 1.051 74 I HN 0.218 nan 8.210 nan 0.000 0.420 75 D N 0.633 121.047 120.400 0.024 0.000 2.110 75 D HA -0.041 4.599 4.640 0.000 0.000 0.202 75 D C 2.258 178.596 176.300 0.063 0.000 0.975 75 D CA 1.464 55.485 54.000 0.035 0.000 0.839 75 D CB -0.069 40.733 40.800 0.003 0.000 0.996 75 D HN 0.267 nan 8.370 nan 0.000 0.464 76 A N 0.735 123.593 122.820 0.064 0.000 1.883 76 A HA -0.165 4.155 4.320 0.000 0.000 0.217 76 A C 2.421 180.053 177.584 0.080 0.000 1.186 76 A CA 1.160 53.236 52.037 0.065 0.000 0.624 76 A CB -0.904 18.136 19.000 0.066 0.000 0.822 76 A HN 0.278 nan 8.150 nan 0.000 0.444 77 I N -0.386 120.262 120.570 0.130 0.000 2.194 77 I HA -0.313 3.857 4.170 0.000 0.000 0.246 77 I C 2.545 178.728 176.117 0.109 0.000 1.093 77 I CA 2.040 63.427 61.300 0.146 0.000 1.355 77 I CB -0.273 37.893 38.000 0.277 0.000 1.046 77 I HN 0.410 nan 8.210 nan 0.000 0.413 78 K N 0.865 121.342 120.400 0.129 0.000 2.283 78 K HA -0.167 4.153 4.320 0.000 0.000 0.202 78 K C 2.090 178.747 176.600 0.094 0.000 1.048 78 K CA 0.850 57.207 56.287 0.117 0.000 0.948 78 K CB 0.112 32.699 32.500 0.144 0.000 0.742 78 K HN 0.286 nan 8.250 nan 0.000 0.458 79 L N 0.039 121.303 121.223 0.068 0.000 2.249 79 L HA 0.061 4.402 4.340 0.000 0.000 0.207 79 L C 1.919 178.788 176.870 -0.002 0.000 1.090 79 L CA 1.693 56.562 54.840 0.047 0.000 0.802 79 L CB -0.976 41.104 42.059 0.036 0.000 0.947 79 L HN 0.296 nan 8.230 nan 0.000 0.453 80 G N 0.549 109.328 108.800 -0.035 0.000 2.394 80 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 80 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 80 G C 1.495 176.326 174.900 -0.115 0.000 1.165 80 G CA 0.393 45.418 45.100 -0.125 0.000 0.784 80 G HN 0.282 nan 8.290 nan 0.000 0.535 81 I N 2.038 122.570 120.570 -0.065 0.000 2.399 81 I HA -0.204 3.966 4.170 0.000 0.000 0.254 81 I C 3.002 179.075 176.117 -0.074 0.000 1.146 81 I CA 1.165 62.422 61.300 -0.071 0.000 1.412 81 I CB -1.194 36.774 38.000 -0.053 0.000 1.076 81 I HN 0.264 nan 8.210 nan 0.000 0.432 82 A N 0.753 123.550 122.820 -0.040 0.000 1.835 82 A HA -0.162 4.158 4.320 0.000 0.000 0.213 82 A C 2.565 180.140 177.584 -0.015 0.000 1.210 82 A CA 1.234 53.258 52.037 -0.022 0.000 0.605 82 A CB -0.611 18.413 19.000 0.041 0.000 0.860 82 A HN 0.237 nan 8.150 nan 0.000 0.447 83 R N -0.524 119.961 120.500 -0.025 0.000 2.080 83 R HA -0.149 4.191 4.340 0.000 0.000 0.236 83 R C 2.371 178.665 176.300 -0.011 0.000 1.137 83 R CA 1.656 57.742 56.100 -0.023 0.000 0.943 83 R CB -0.566 29.699 30.300 -0.058 0.000 0.846 83 R HN 0.468 nan 8.270 nan 0.000 0.431 84 A N 0.821 123.606 122.820 -0.058 0.000 1.969 84 A HA -0.283 4.037 4.320 0.000 0.000 0.223 84 A C 2.013 179.716 177.584 0.198 0.000 1.218 84 A CA 2.405 54.449 52.037 0.012 0.000 0.667 84 A CB -0.757 18.214 19.000 -0.048 0.000 0.826 84 A HN 0.468 nan 8.150 nan 0.000 0.472 85 L N -3.015 118.289 121.223 0.135 0.000 2.200 85 L HA 0.247 4.587 4.340 0.000 0.000 0.200 85 L C 2.110 179.063 176.870 0.139 0.000 1.072 85 L CA 1.453 56.415 54.840 0.203 0.000 0.787 85 L CB -1.295 40.746 42.059 -0.029 0.000 0.957 85 L HN 0.031 nan 8.230 nan 0.000 0.459 86 V N 0.402 120.370 119.914 0.090 0.000 2.982 86 V HA -0.223 3.897 4.120 0.000 0.000 0.265 86 V C 2.627 178.757 176.094 0.059 0.000 1.122 86 V CA 1.938 64.291 62.300 0.090 0.000 1.143 86 V CB -0.635 31.232 31.823 0.073 0.000 0.726 86 V HN 0.805 nan 8.190 nan 0.000 0.507 87 Q N -1.109 118.729 119.800 0.064 0.000 2.245 87 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 87 Q C 1.495 177.456 176.000 -0.065 0.000 0.955 87 Q CA 1.575 57.386 55.803 0.014 0.000 0.870 87 Q CB -0.013 28.751 28.738 0.045 0.000 0.945 87 Q HN 0.800 nan 8.270 nan 0.000 0.461 88 Y N 0.139 120.306 120.300 -0.221 0.000 2.449 88 Y HA 0.234 4.784 4.550 0.000 0.000 0.254 88 Y C -0.083 175.700 175.900 -0.195 0.000 1.140 88 Y CA 0.063 57.962 58.100 -0.336 0.000 1.272 88 Y CB 0.875 38.847 38.460 -0.813 0.000 1.114 88 Y HN 0.026 nan 8.280 nan 0.000 0.525 89 N N 0.439 119.137 118.700 -0.003 0.000 2.732 89 N HA 0.126 4.866 4.740 0.000 0.000 0.247 89 N C -2.551 173.009 175.510 0.084 0.000 1.305 89 N CA -0.898 52.134 53.050 -0.031 0.000 0.762 89 N CB 1.387 39.650 38.487 -0.373 0.000 1.361 89 N HN -0.025 nan 8.380 nan 0.000 0.545 90 P HA -0.091 nan 4.420 nan 0.000 0.223 90 P C 0.111 177.475 177.300 0.108 0.000 1.144 90 P CA 1.115 64.255 63.100 0.066 0.000 0.783 90 P CB 0.540 32.258 31.700 0.030 0.000 0.771 91 D N -1.560 118.942 120.400 0.170 0.000 2.323 91 D HA -0.065 4.575 4.640 0.000 0.000 0.209 91 D C 0.645 177.077 176.300 0.219 0.000 0.973 91 D CA 0.706 54.815 54.000 0.181 0.000 0.874 91 D CB -0.735 40.184 40.800 0.198 0.000 0.930 91 D HN 0.230 nan 8.370 nan 0.000 0.521 92 Y N 0.439 120.747 120.300 0.013 0.000 2.976 92 Y HA 0.210 4.760 4.550 0.000 0.000 0.389 92 Y C 1.715 177.610 175.900 -0.008 0.000 1.072 92 Y CA -0.212 57.886 58.100 -0.002 0.000 1.809 92 Y CB -0.104 38.357 38.460 0.001 0.000 1.736 92 Y HN -0.208 nan 8.280 nan 0.000 0.471 93 R N 0.296 120.852 120.500 0.093 0.000 2.257 93 R HA 0.350 4.690 4.340 0.000 0.000 0.195 93 R C 1.500 177.815 176.300 0.025 0.000 0.921 93 R CA 0.759 56.894 56.100 0.058 0.000 1.069 93 R CB -0.004 30.330 30.300 0.056 0.000 1.115 93 R HN 0.105 nan 8.270 nan 0.000 0.571 94 A N 1.291 124.111 122.820 0.000 0.000 2.305 94 A HA 0.090 4.410 4.320 0.000 0.000 0.236 94 A C 0.453 178.018 177.584 -0.031 0.000 1.392 94 A CA 0.725 52.754 52.037 -0.013 0.000 1.205 94 A CB -0.464 18.521 19.000 -0.026 0.000 0.881 94 A HN 0.469 nan 8.150 nan 0.000 0.558 95 K N -3.142 117.245 120.400 -0.022 0.000 2.705 95 K HA 0.222 4.542 4.320 0.000 0.000 0.197 95 K C 0.812 177.422 176.600 0.016 0.000 1.624 95 K CA 0.120 56.385 56.287 -0.036 0.000 1.197 95 K CB -0.404 32.023 32.500 -0.121 0.000 1.603 95 K HN 0.057 nan 8.250 nan 0.000 0.597 96 L N 1.311 122.553 121.223 0.032 0.000 2.162 96 L HA 0.287 4.627 4.340 0.000 0.000 0.205 96 L C 2.174 179.141 176.870 0.163 0.000 1.086 96 L CA 1.703 56.605 54.840 0.103 0.000 0.778 96 L CB -0.175 41.922 42.059 0.064 0.000 0.928 96 L HN 0.264 nan 8.230 nan 0.000 0.446 97 K N -0.066 120.391 120.400 0.095 0.000 2.005 97 K HA 0.040 4.360 4.320 0.000 0.000 0.206 97 K C -0.566 176.078 176.600 0.073 0.000 1.044 97 K CA 1.227 57.559 56.287 0.075 0.000 0.942 97 K CB -1.461 31.067 32.500 0.046 0.000 0.727 97 K HN 0.101 nan 8.250 nan 0.000 0.439 98 P HA -0.136 nan 4.420 nan 0.000 0.211 98 P C 0.858 178.207 177.300 0.082 0.000 1.179 98 P CA 1.042 64.175 63.100 0.054 0.000 0.910 98 P CB 0.035 31.757 31.700 0.037 0.000 0.785 99 L N -1.752 119.560 121.223 0.149 0.000 2.633 99 L HA 0.099 4.439 4.340 0.000 0.000 0.235 99 L C 0.956 177.940 176.870 0.189 0.000 1.163 99 L CA 1.197 56.181 54.840 0.239 0.000 0.859 99 L CB -2.262 40.064 42.059 0.444 0.000 0.973 99 L HN 0.181 nan 8.230 nan 0.000 0.451 100 G N 0.146 109.037 108.800 0.150 0.000 2.269 100 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 100 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 100 G C 0.240 175.077 174.900 -0.104 0.000 0.761 100 G CA 0.235 45.353 45.100 0.031 0.000 1.141 100 G HN 0.310 nan 8.290 nan 0.000 0.319 101 F N 0.491 120.438 119.950 -0.005 0.000 2.577 101 F HA 0.329 4.856 4.527 0.000 0.000 0.282 101 F C 1.838 177.635 175.800 -0.005 0.000 0.957 101 F CA -0.330 57.667 58.000 -0.005 0.000 1.168 101 F CB 0.070 39.066 39.000 -0.007 0.000 0.958 101 F HN 0.354 nan 8.300 nan 0.000 0.702 102 L N 2.487 123.827 121.223 0.194 0.000 2.400 102 L HA 0.234 4.574 4.340 0.000 0.000 0.262 102 L C -0.978 175.926 176.870 0.056 0.000 1.309 102 L CA 0.686 55.587 54.840 0.102 0.000 1.186 102 L CB -0.993 41.114 42.059 0.080 0.000 1.375 102 L HN 0.123 nan 8.230 nan 0.000 0.433 103 T N 1.927 116.504 114.554 0.038 0.000 3.041 103 T HA 0.251 4.601 4.350 0.000 0.000 0.321 103 T C 0.773 175.478 174.700 0.008 0.000 1.184 103 T CA -0.703 61.405 62.100 0.013 0.000 1.050 103 T CB 2.306 71.170 68.868 -0.007 0.000 1.159 103 T HN 0.354 nan 8.240 nan 0.000 0.469 104 R N 0.963 121.467 120.500 0.007 0.000 2.189 104 R HA -0.012 4.328 4.340 0.000 0.000 0.218 104 R C -0.230 176.070 176.300 -0.000 0.000 1.074 104 R CA 0.526 56.630 56.100 0.006 0.000 0.991 104 R CB -0.097 30.207 30.300 0.008 0.000 0.883 104 R HN 0.798 nan 8.270 nan 0.000 0.457 105 D N -0.896 119.499 120.400 -0.007 0.000 3.133 105 D HA -0.171 4.469 4.640 0.000 0.000 0.239 105 D C 0.637 176.932 176.300 -0.008 0.000 1.136 105 D CA 0.692 54.684 54.000 -0.013 0.000 0.898 105 D CB -0.661 40.128 40.800 -0.018 0.000 0.959 105 D HN 0.309 nan 8.370 nan 0.000 0.415 106 A N 2.995 125.811 122.820 -0.007 0.000 2.093 106 A HA -0.199 4.121 4.320 0.000 0.000 0.222 106 A C 1.284 178.865 177.584 -0.006 0.000 1.162 106 A CA 1.296 53.330 52.037 -0.004 0.000 0.655 106 A CB -0.129 18.869 19.000 -0.004 0.000 0.805 106 A HN 0.567 nan 8.150 nan 0.000 0.461 107 R N -0.310 120.184 120.500 -0.009 0.000 2.501 107 R HA 0.221 4.561 4.340 0.000 0.000 0.319 107 R C -0.009 176.286 176.300 -0.008 0.000 0.913 107 R CA 0.727 56.821 56.100 -0.010 0.000 1.104 107 R CB -0.085 30.206 30.300 -0.015 0.000 0.901 107 R HN 0.460 nan 8.270 nan 0.000 0.407 108 V N -0.761 119.148 119.914 -0.007 0.000 3.112 108 V HA 0.459 4.579 4.120 0.000 0.000 0.310 108 V C -0.222 175.868 176.094 -0.005 0.000 1.364 108 V CA -1.221 61.076 62.300 -0.005 0.000 1.058 108 V CB 1.605 33.426 31.823 -0.003 0.000 1.079 108 V HN 0.279 nan 8.190 nan 0.000 0.463 109 V N 2.430 122.341 119.914 -0.004 0.000 2.521 109 V HA 0.282 4.402 4.120 0.000 0.000 0.286 109 V C 0.512 176.604 176.094 -0.004 0.000 1.034 109 V CA 0.406 62.704 62.300 -0.003 0.000 1.045 109 V CB 0.477 32.298 31.823 -0.002 0.000 0.974 109 V HN 1.118 nan 8.190 nan 0.000 0.480 110 E N 6.339 126.537 120.200 -0.003 0.000 2.313 110 E HA 0.398 4.748 4.350 0.000 0.000 0.272 110 E C 0.373 176.970 176.600 -0.006 0.000 1.038 110 E CA -0.878 55.519 56.400 -0.005 0.000 0.863 110 E CB 1.014 30.712 29.700 -0.004 0.000 1.060 110 E HN 0.584 nan 8.360 nan 0.000 0.402 111 R N 1.610 122.102 120.500 -0.012 0.000 2.767 111 R HA -0.088 4.252 4.340 0.000 0.000 0.264 111 R C -0.280 176.013 176.300 -0.013 0.000 0.987 111 R CA 0.115 56.204 56.100 -0.018 0.000 1.114 111 R CB 0.537 30.816 30.300 -0.034 0.000 0.976 111 R HN 0.524 nan 8.270 nan 0.000 0.437 112 K N 3.557 123.949 120.400 -0.014 0.000 2.300 112 K HA 0.130 4.450 4.320 0.000 0.000 0.264 112 K C -0.993 175.601 176.600 -0.011 0.000 1.083 112 K CA -0.456 55.831 56.287 0.000 0.000 0.958 112 K CB 0.649 33.154 32.500 0.009 0.000 1.318 112 K HN 0.354 nan 8.250 nan 0.000 0.448 113 K N 2.878 123.279 120.400 0.001 0.000 2.180 113 K HA 0.116 4.436 4.320 0.000 0.000 0.251 113 K C 0.415 177.086 176.600 0.118 0.000 1.014 113 K CA -0.127 56.161 56.287 0.003 0.000 0.913 113 K CB 0.073 32.605 32.500 0.052 0.000 1.008 113 K HN 0.471 nan 8.250 nan 0.000 0.490 114 Y N -2.121 118.163 120.300 -0.026 0.000 2.340 114 Y HA 0.405 4.955 4.550 0.000 0.000 0.327 114 Y C 1.252 177.121 175.900 -0.053 0.000 1.321 114 Y CA -1.145 56.933 58.100 -0.037 0.000 1.433 114 Y CB 0.247 38.688 38.460 -0.032 0.000 1.373 114 Y HN 0.684 nan 8.280 nan 0.000 0.538 115 G N 1.312 110.114 108.800 0.003 0.000 2.283 115 G HA2 -0.217 3.743 3.960 0.000 0.000 0.280 115 G HA3 -0.217 3.743 3.960 0.000 0.000 0.280 115 G C -0.389 174.456 174.900 -0.091 0.000 1.029 115 G CA 0.371 45.389 45.100 -0.138 0.000 0.840 115 G HN 0.522 nan 8.290 nan 0.000 0.505 116 K N -2.447 117.909 120.400 -0.073 0.000 2.367 116 K HA 0.542 4.862 4.320 0.000 0.000 0.272 116 K C 0.423 176.938 176.600 -0.143 0.000 1.046 116 K CA -0.885 55.356 56.287 -0.076 0.000 0.895 116 K CB 0.591 33.104 32.500 0.021 0.000 1.512 116 K HN 0.038 nan 8.250 nan 0.000 0.433 117 H N 0.544 119.626 119.070 0.021 0.000 2.545 117 H HA 0.305 4.861 4.556 0.000 0.000 0.283 117 H C -0.377 174.962 175.328 0.018 0.000 0.997 117 H CA 0.618 56.676 56.048 0.017 0.000 1.269 117 H CB 1.012 30.782 29.762 0.013 0.000 1.451 117 H HN 0.245 nan 8.280 nan 0.000 0.508 118 K N -0.059 120.427 120.400 0.143 0.000 2.987 118 K HA 0.413 4.733 4.320 0.000 0.000 0.224 118 K C 0.029 176.663 176.600 0.056 0.000 1.209 118 K CA 0.462 56.799 56.287 0.083 0.000 0.971 118 K CB 2.131 34.672 32.500 0.069 0.000 1.252 118 K HN 0.179 nan 8.250 nan 0.000 0.580 119 A N 1.215 124.062 122.820 0.045 0.000 1.282 119 A HA -0.376 3.944 4.320 0.000 0.000 0.224 119 A C 1.455 179.060 177.584 0.035 0.000 0.457 119 A CA 2.164 54.220 52.037 0.031 0.000 1.095 119 A CB -0.949 18.064 19.000 0.021 0.000 1.470 119 A HN 0.606 nan 8.150 nan 0.000 0.723 120 R N -1.834 118.688 120.500 0.037 0.000 2.215 120 R HA 0.201 4.541 4.340 0.000 0.000 0.190 120 R C 1.073 177.400 176.300 0.045 0.000 0.968 120 R CA -0.037 56.084 56.100 0.034 0.000 1.122 120 R CB 0.074 30.389 30.300 0.025 0.000 1.151 120 R HN 0.471 nan 8.270 nan 0.000 0.582 121 R N 2.958 123.490 120.500 0.055 0.000 2.936 121 R HA 0.008 4.348 4.340 0.000 0.000 0.361 121 R C -0.809 175.558 176.300 0.111 0.000 0.873 121 R CA 0.200 56.344 56.100 0.073 0.000 1.041 121 R CB -0.341 30.000 30.300 0.070 0.000 0.924 121 R HN 0.162 nan 8.270 nan 0.000 0.401 122 A N 7.218 130.087 122.820 0.083 0.000 2.366 122 A HA 0.418 4.738 4.320 0.000 0.000 0.249 122 A C -1.814 175.864 177.584 0.157 0.000 1.084 122 A CA -1.151 50.928 52.037 0.070 0.000 0.794 122 A CB 0.056 19.068 19.000 0.019 0.000 1.034 122 A HN 0.601 nan 8.150 nan 0.000 0.491 123 P HA 0.026 nan 4.420 nan 0.000 0.272 123 P C -0.684 176.714 177.300 0.164 0.000 1.254 123 P CA -0.272 62.978 63.100 0.250 0.000 0.795 123 P CB 0.350 32.064 31.700 0.023 0.000 1.022 124 Q N 0.199 120.101 119.800 0.171 0.000 2.274 124 Q HA 0.018 4.358 4.340 0.000 0.000 0.280 124 Q C -0.425 175.683 176.000 0.181 0.000 1.047 124 Q CA 0.481 56.368 55.803 0.140 0.000 0.907 124 Q CB -0.063 28.738 28.738 0.105 0.000 1.171 124 Q HN 0.530 nan 8.270 nan 0.000 0.381 125 Y N 1.840 122.156 120.300 0.026 0.000 2.359 125 Y HA 0.110 4.660 4.550 0.000 0.000 0.334 125 Y C -0.484 175.423 175.900 0.011 0.000 1.058 125 Y CA -0.471 57.638 58.100 0.015 0.000 1.244 125 Y CB 0.795 39.261 38.460 0.011 0.000 1.187 125 Y HN 0.436 nan 8.280 nan 0.000 0.510 126 S N 6.445 122.407 115.700 0.436 0.000 2.707 126 S HA 0.203 4.673 4.470 0.000 0.000 0.312 126 S C -1.034 173.640 174.600 0.124 0.000 1.116 126 S CA -1.058 57.221 58.200 0.130 0.000 1.078 126 S CB 0.877 64.138 63.200 0.102 0.000 0.997 126 S HN 0.637 nan 8.310 nan 0.000 0.477 127 K N 3.105 123.448 120.400 -0.095 0.000 2.356 127 K HA 0.608 4.928 4.320 0.000 0.000 0.243 127 K C -0.111 176.476 176.600 -0.022 0.000 1.072 127 K CA -0.744 55.519 56.287 -0.040 0.000 1.014 127 K CB 0.592 32.965 32.500 -0.213 0.000 1.523 127 K HN 0.247 nan 8.250 nan 0.000 0.455 128 R N 0.000 120.511 120.500 0.019 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.105 56.100 0.009 0.000 0.921 128 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535