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 3fic_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA 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 0.000 176.680 176.600 0.134 0.000 1.382 2 E CA 0.000 56.473 56.400 0.121 0.000 0.976 2 E CB 0.000 29.733 29.700 0.056 0.000 0.812 3 Q N 0.448 120.334 119.800 0.144 0.000 2.288 3 Q HA 0.324 4.664 4.340 -0.000 0.000 0.254 3 Q C -1.410 174.794 176.000 0.339 0.000 0.932 3 Q CA 0.012 55.878 55.803 0.105 0.000 0.902 3 Q CB 0.974 29.651 28.738 -0.101 0.000 1.203 3 Q HN 0.228 nan 8.270 nan 0.000 0.415 4 Y N 2.064 122.258 120.300 -0.177 0.000 2.402 4 Y HA 0.238 4.788 4.550 -0.000 0.000 0.325 4 Y C -0.948 175.092 175.900 0.234 0.000 1.009 4 Y CA -1.264 56.655 58.100 -0.301 0.000 1.278 4 Y CB 0.520 38.633 38.460 -0.579 0.000 1.105 4 Y HN 0.544 nan 8.280 nan 0.000 0.476 5 Y N 1.460 122.019 120.300 0.432 0.000 2.446 5 Y HA 0.893 5.443 4.550 -0.000 0.000 0.338 5 Y C -0.226 175.835 175.900 0.269 0.000 1.055 5 Y CA -0.962 57.404 58.100 0.443 0.000 1.101 5 Y CB 2.080 40.893 38.460 0.589 0.000 1.221 5 Y HN 0.620 nan 8.280 nan 0.000 0.460 6 G N 2.165 110.283 108.800 -1.136 0.000 2.701 6 G HA2 0.391 4.351 3.960 -0.000 0.000 0.300 6 G HA3 0.391 4.351 3.960 -0.000 0.000 0.300 6 G C -1.506 172.637 174.900 -1.262 0.000 1.410 6 G CA -0.938 43.636 45.100 -0.877 0.000 1.014 6 G HN 0.594 nan 8.290 nan 0.000 0.509 7 T N 1.484 115.693 114.554 -0.574 0.000 2.750 7 T HA 0.446 4.796 4.350 -0.000 0.000 0.286 7 T C 0.855 175.487 174.700 -0.113 0.000 0.911 7 T CA 0.286 62.306 62.100 -0.133 0.000 1.130 7 T CB 0.898 69.828 68.868 0.103 0.000 0.873 7 T HN 0.720 nan 8.240 nan 0.000 0.536 8 G N 3.414 112.161 108.800 -0.089 0.000 2.327 8 G HA2 0.546 4.506 3.960 -0.000 0.000 0.302 8 G HA3 0.546 4.506 3.960 -0.000 0.000 0.302 8 G C -0.362 174.531 174.900 -0.011 0.000 1.113 8 G CA -0.630 44.433 45.100 -0.061 0.000 0.921 8 G HN 0.639 nan 8.290 nan 0.000 0.425 9 R N 2.107 122.601 120.500 -0.010 0.000 2.522 9 R HA 0.548 4.888 4.340 -0.000 0.000 0.283 9 R C -1.173 175.126 176.300 -0.002 0.000 1.074 9 R CA -0.838 55.265 56.100 0.004 0.000 0.925 9 R CB 1.452 31.760 30.300 0.014 0.000 1.205 9 R HN 0.477 nan 8.270 nan 0.000 0.436 10 R N 4.002 124.502 120.500 -0.001 0.000 2.867 10 R HA 0.085 4.425 4.340 -0.000 0.000 0.288 10 R C -1.693 174.604 176.300 -0.006 0.000 1.360 10 R CA -0.498 55.599 56.100 -0.005 0.000 1.042 10 R CB 1.121 31.413 30.300 -0.013 0.000 1.287 10 R HN 0.854 nan 8.270 nan 0.000 0.404 11 K N 3.530 123.928 120.400 -0.003 0.000 5.393 11 K HA -0.163 4.157 4.320 -0.000 0.000 0.381 11 K C -0.423 176.175 176.600 -0.003 0.000 1.015 11 K CA 1.268 57.553 56.287 -0.005 0.000 1.190 11 K CB -0.226 32.268 32.500 -0.010 0.000 1.752 11 K HN 0.761 nan 8.250 nan 0.000 0.409 12 E N -2.343 117.858 120.200 0.001 0.000 2.403 12 E HA -0.257 4.093 4.350 -0.000 0.000 0.241 12 E C -0.614 175.991 176.600 0.007 0.000 1.201 12 E CA 1.612 58.014 56.400 0.004 0.000 0.721 12 E CB -1.492 28.209 29.700 0.002 0.000 1.245 12 E HN 0.689 nan 8.360 nan 0.000 0.392 13 A N -0.092 122.734 122.820 0.009 0.000 2.446 13 A HA 0.551 4.871 4.320 -0.000 0.000 0.282 13 A C -0.308 177.288 177.584 0.019 0.000 1.102 13 A CA -0.537 51.509 52.037 0.016 0.000 0.737 13 A CB 1.530 20.535 19.000 0.009 0.000 1.212 13 A HN 0.006 nan 8.150 nan 0.000 0.434 14 V N 2.229 122.159 119.914 0.025 0.000 2.328 14 V HA 0.664 4.784 4.120 -0.000 0.000 0.278 14 V C 0.513 176.623 176.094 0.026 0.000 1.021 14 V CA -0.179 62.137 62.300 0.027 0.000 0.838 14 V CB 1.026 32.867 31.823 0.029 0.000 0.999 14 V HN 1.146 nan 8.190 nan 0.000 0.447 15 A N 5.850 128.681 122.820 0.018 0.000 2.304 15 A HA 0.773 5.093 4.320 -0.000 0.000 0.323 15 A C 0.022 177.598 177.584 -0.014 0.000 1.195 15 A CA -0.791 51.246 52.037 0.000 0.000 0.826 15 A CB 0.800 19.803 19.000 0.005 0.000 1.184 15 A HN 0.811 nan 8.150 nan 0.000 0.496 16 R N 2.031 122.498 120.500 -0.055 0.000 2.215 16 R HA 0.452 4.792 4.340 -0.000 0.000 0.337 16 R C -1.166 174.981 176.300 -0.256 0.000 1.010 16 R CA -0.426 55.658 56.100 -0.027 0.000 0.871 16 R CB 1.336 31.522 30.300 -0.189 0.000 1.134 16 R HN 0.430 nan 8.270 nan 0.000 0.477 17 V N 5.115 124.882 119.914 -0.245 0.000 2.439 17 V HA 0.427 4.547 4.120 -0.000 0.000 0.282 17 V C -0.228 175.882 176.094 0.027 0.000 1.039 17 V CA -0.244 61.930 62.300 -0.210 0.000 0.913 17 V CB 0.947 32.652 31.823 -0.196 0.000 0.983 17 V HN 0.612 nan 8.190 nan 0.000 0.460 18 F N 4.891 124.933 119.950 0.154 0.000 2.529 18 F HA 0.613 5.140 4.527 -0.000 0.000 0.320 18 F C -0.334 175.546 175.800 0.133 0.000 1.118 18 F CA -1.000 57.129 58.000 0.215 0.000 0.915 18 F CB 2.056 41.241 39.000 0.309 0.000 1.161 18 F HN 0.175 nan 8.300 nan 0.000 0.445 19 L N 4.284 125.688 121.223 0.302 0.000 2.342 19 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 19 L C -0.803 176.015 176.870 -0.087 0.000 0.997 19 L CA -0.749 54.185 54.840 0.158 0.000 0.838 19 L CB 1.799 43.957 42.059 0.165 0.000 1.224 19 L HN 0.516 nan 8.230 nan 0.000 0.416 20 R N 3.756 124.213 120.500 -0.070 0.000 2.310 20 R HA 0.459 4.799 4.340 -0.000 0.000 0.324 20 R C -2.502 173.600 176.300 -0.331 0.000 0.955 20 R CA -1.807 54.147 56.100 -0.244 0.000 0.830 20 R CB 1.299 31.519 30.300 -0.132 0.000 1.154 20 R HN 0.187 nan 8.270 nan 0.000 0.458 21 P HA 0.163 nan 4.420 nan 0.000 0.269 21 P C 0.166 177.253 177.300 -0.354 0.000 1.211 21 P CA 0.538 63.242 63.100 -0.661 0.000 0.781 21 P CB 0.843 32.171 31.700 -0.620 0.000 0.877 22 G N 0.742 109.363 108.800 -0.299 0.000 2.217 22 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.126 22 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.126 22 G C 0.406 175.240 174.900 -0.109 0.000 1.293 22 G CA -0.118 44.882 45.100 -0.167 0.000 1.219 22 G HN 0.481 nan 8.290 nan 0.000 0.477 23 N N 0.228 118.888 118.700 -0.067 0.000 2.028 23 N HA 0.271 5.011 4.740 -0.000 0.000 0.181 23 N C 1.548 177.049 175.510 -0.016 0.000 1.107 23 N CA 1.275 54.304 53.050 -0.034 0.000 0.920 23 N CB -0.098 38.377 38.487 -0.020 0.000 1.029 23 N HN 1.238 nan 8.380 nan 0.000 0.430 24 G N -0.437 108.364 108.800 0.001 0.000 4.211 24 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.192 24 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.192 24 G C -0.712 174.195 174.900 0.012 0.000 0.951 24 G CA -0.444 44.666 45.100 0.016 0.000 0.804 24 G HN 0.391 nan 8.290 nan 0.000 0.489 25 K N 0.976 121.386 120.400 0.018 0.000 2.550 25 K HA 0.314 4.634 4.320 -0.000 0.000 0.280 25 K C -0.674 175.947 176.600 0.035 0.000 0.987 25 K CA 0.162 56.468 56.287 0.031 0.000 1.048 25 K CB 1.177 33.699 32.500 0.037 0.000 0.879 25 K HN -0.037 nan 8.250 nan 0.000 0.491 26 V N 2.914 122.849 119.914 0.036 0.000 2.540 26 V HA 0.342 4.462 4.120 -0.000 0.000 0.302 26 V C -0.435 175.709 176.094 0.083 0.000 1.035 26 V CA -0.785 61.526 62.300 0.018 0.000 0.873 26 V CB 2.020 33.761 31.823 -0.137 0.000 0.992 26 V HN 1.001 nan 8.190 nan 0.000 0.428 27 T N 3.201 117.797 114.554 0.070 0.000 2.907 27 T HA 0.798 5.148 4.350 -0.000 0.000 0.292 27 T C -0.942 173.692 174.700 -0.110 0.000 1.043 27 T CA -0.601 61.520 62.100 0.036 0.000 1.003 27 T CB 2.154 71.120 68.868 0.163 0.000 1.084 27 T HN 0.410 nan 8.240 nan 0.000 0.483 28 V N 2.232 122.042 119.914 -0.173 0.000 2.777 28 V HA 0.336 4.456 4.120 -0.000 0.000 0.306 28 V C -0.246 175.624 176.094 -0.373 0.000 1.112 28 V CA -1.246 60.896 62.300 -0.263 0.000 0.917 28 V CB 1.765 33.485 31.823 -0.172 0.000 1.018 28 V HN 0.995 nan 8.190 nan 0.000 0.426 29 N N 3.035 121.529 118.700 -0.344 0.000 2.685 29 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 29 N C 0.962 176.314 175.510 -0.264 0.000 1.020 29 N CA 1.793 54.660 53.050 -0.305 0.000 0.762 29 N CB -0.709 37.553 38.487 -0.376 0.000 0.958 29 N HN 1.676 nan 8.380 nan 0.000 0.539 30 G N -1.703 106.999 108.800 -0.162 0.000 2.165 30 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 30 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 30 G C -0.336 174.504 174.900 -0.100 0.000 1.035 30 G CA 0.261 45.318 45.100 -0.071 0.000 0.744 30 G HN 0.544 nan 8.290 nan 0.000 0.501 31 Q N -0.854 118.866 119.800 -0.134 0.000 2.482 31 Q HA 0.251 4.591 4.340 -0.000 0.000 0.286 31 Q C -1.491 174.482 176.000 -0.046 0.000 1.007 31 Q CA -1.009 54.737 55.803 -0.095 0.000 0.801 31 Q CB 1.673 30.327 28.738 -0.140 0.000 1.455 31 Q HN 0.223 nan 8.270 nan 0.000 0.398 32 D N 1.294 121.693 120.400 -0.001 0.000 2.401 32 D HA -0.022 4.618 4.640 -0.000 0.000 0.254 32 D C 0.728 177.047 176.300 0.032 0.000 1.192 32 D CA 0.278 54.301 54.000 0.040 0.000 0.885 32 D CB 0.525 41.352 40.800 0.046 0.000 1.147 32 D HN 0.478 nan 8.370 nan 0.000 0.478 33 F N 5.712 125.603 119.950 -0.098 0.000 2.054 33 F HA -0.384 4.143 4.527 -0.000 0.000 0.294 33 F C 1.445 177.170 175.800 -0.124 0.000 1.126 33 F CA 2.220 60.115 58.000 -0.174 0.000 1.226 33 F CB -0.666 38.276 39.000 -0.098 0.000 0.947 33 F HN 0.451 nan 8.300 nan 0.000 0.509 34 N N -0.004 118.676 118.700 -0.032 0.000 2.635 34 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 34 N C 1.464 176.927 175.510 -0.078 0.000 1.155 34 N CA 1.035 54.029 53.050 -0.092 0.000 0.927 34 N CB -0.223 38.331 38.487 0.113 0.000 0.976 34 N HN 0.691 nan 8.380 nan 0.000 0.448 35 E N -1.212 118.944 120.200 -0.073 0.000 2.332 35 E HA -0.037 4.313 4.350 -0.000 0.000 0.202 35 E C 1.039 177.649 176.600 0.016 0.000 0.877 35 E CA -0.104 56.288 56.400 -0.014 0.000 0.979 35 E CB -0.083 29.626 29.700 0.015 0.000 0.969 35 E HN 0.321 nan 8.360 nan 0.000 0.495 36 Y N 0.142 120.315 120.300 -0.212 0.000 2.439 36 Y HA 0.040 4.590 4.550 -0.000 0.000 0.292 36 Y C 0.321 176.253 175.900 0.053 0.000 1.130 36 Y CA 1.003 58.992 58.100 -0.185 0.000 1.254 36 Y CB 0.174 38.396 38.460 -0.396 0.000 1.000 36 Y HN 0.005 nan 8.280 nan 0.000 0.554 37 F N 1.093 120.855 119.950 -0.314 0.000 2.928 37 F HA 0.222 4.749 4.527 -0.000 0.000 0.337 37 F C 0.442 176.075 175.800 -0.277 0.000 1.259 37 F CA -0.734 57.019 58.000 -0.412 0.000 1.267 37 F CB -0.023 38.637 39.000 -0.568 0.000 0.986 37 F HN -0.124 nan 8.300 nan 0.000 0.507 38 Q N 1.046 120.839 119.800 -0.012 0.000 2.293 38 Q HA 0.424 4.763 4.340 -0.000 0.000 0.263 38 Q C 0.905 176.886 176.000 -0.032 0.000 1.002 38 Q CA 1.047 56.836 55.803 -0.022 0.000 0.910 38 Q CB 1.113 29.847 28.738 -0.008 0.000 1.185 38 Q HN 0.709 nan 8.270 nan 0.000 0.401 39 G N 3.650 112.429 108.800 -0.034 0.000 2.561 39 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.203 39 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.203 39 G C -0.065 174.802 174.900 -0.056 0.000 1.101 39 G CA -0.217 44.859 45.100 -0.040 0.000 0.711 39 G HN 0.580 nan 8.290 nan 0.000 0.511 40 L N 2.666 123.836 121.223 -0.088 0.000 2.565 40 L HA 0.230 4.570 4.340 -0.000 0.000 0.275 40 L C 1.796 178.621 176.870 -0.075 0.000 1.137 40 L CA -0.364 54.407 54.840 -0.116 0.000 0.915 40 L CB 1.190 43.117 42.059 -0.220 0.000 1.232 40 L HN 0.104 nan 8.230 nan 0.000 0.473 41 V N 3.178 123.061 119.914 -0.051 0.000 3.541 41 V HA -0.098 4.022 4.120 -0.000 0.000 0.272 41 V C 1.955 178.040 176.094 -0.015 0.000 1.215 41 V CA 1.044 63.331 62.300 -0.021 0.000 1.176 41 V CB -0.885 30.929 31.823 -0.015 0.000 0.854 41 V HN 0.758 nan 8.190 nan 0.000 0.496 42 R N -0.120 120.354 120.500 -0.044 0.000 2.397 42 R HA 0.295 4.635 4.340 -0.000 0.000 0.241 42 R C 2.081 178.375 176.300 -0.009 0.000 0.914 42 R CA 0.702 56.781 56.100 -0.034 0.000 1.071 42 R CB 0.055 30.311 30.300 -0.073 0.000 1.116 42 R HN 0.431 nan 8.270 nan 0.000 0.524 43 A N 0.741 123.558 122.820 -0.004 0.000 1.851 43 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 43 A C 1.889 179.688 177.584 0.359 0.000 1.195 43 A CA 1.826 53.925 52.037 0.103 0.000 0.622 43 A CB -0.963 18.028 19.000 -0.016 0.000 0.831 43 A HN 0.267 nan 8.150 nan 0.000 0.444 44 V N -2.580 117.501 119.914 0.278 0.000 3.284 44 V HA 0.077 4.197 4.120 -0.000 0.000 0.273 44 V C 1.959 178.150 176.094 0.162 0.000 1.178 44 V CA 1.608 64.068 62.300 0.266 0.000 1.177 44 V CB -1.618 30.306 31.823 0.167 0.000 0.793 44 V HN 0.568 nan 8.190 nan 0.000 0.536 45 A N 0.283 123.187 122.820 0.140 0.000 1.984 45 A HA 0.482 4.802 4.320 -0.000 0.000 0.214 45 A C 2.396 180.002 177.584 0.038 0.000 1.173 45 A CA 1.130 53.211 52.037 0.072 0.000 0.673 45 A CB -0.566 18.460 19.000 0.043 0.000 0.830 45 A HN 0.913 nan 8.150 nan 0.000 0.453 46 A N -0.539 122.337 122.820 0.094 0.000 2.015 46 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 46 A C 1.668 179.210 177.584 -0.070 0.000 1.163 46 A CA 1.330 53.388 52.037 0.035 0.000 0.646 46 A CB -0.337 18.783 19.000 0.199 0.000 0.806 46 A HN 0.371 nan 8.150 nan 0.000 0.448 47 L N -0.726 120.454 121.223 -0.073 0.000 2.558 47 L HA 0.109 4.449 4.340 -0.000 0.000 0.225 47 L C 1.915 178.741 176.870 -0.075 0.000 1.128 47 L CA 1.120 55.876 54.840 -0.139 0.000 0.868 47 L CB -0.474 41.459 42.059 -0.209 0.000 1.006 47 L HN 0.412 nan 8.230 nan 0.000 0.454 48 E N 1.040 121.217 120.200 -0.038 0.000 2.219 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 48 E C -0.640 176.010 176.600 0.085 0.000 0.998 48 E CA 1.540 57.961 56.400 0.035 0.000 0.818 48 E CB -0.851 28.900 29.700 0.085 0.000 0.741 48 E HN 0.335 nan 8.360 nan 0.000 0.477 49 P HA -0.158 nan 4.420 nan 0.000 0.216 49 P C 1.466 178.827 177.300 0.102 0.000 1.153 49 P CA 1.179 64.328 63.100 0.081 0.000 0.848 49 P CB -0.069 31.500 31.700 -0.218 0.000 0.787 50 L N -0.361 120.867 121.223 0.008 0.000 2.083 50 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 50 L C 2.565 179.461 176.870 0.044 0.000 1.083 50 L CA 1.357 56.202 54.840 0.008 0.000 0.752 50 L CB -0.836 41.204 42.059 -0.032 0.000 0.899 50 L HN -0.125 nan 8.230 nan 0.000 0.433 51 R N 0.468 120.996 120.500 0.047 0.000 2.387 51 R HA 0.071 4.411 4.340 -0.000 0.000 0.203 51 R C 0.326 176.657 176.300 0.051 0.000 1.121 51 R CA 0.504 56.634 56.100 0.050 0.000 1.129 51 R CB -0.230 30.101 30.300 0.051 0.000 0.905 51 R HN 0.263 nan 8.270 nan 0.000 0.477 52 A N -0.089 122.763 122.820 0.054 0.000 3.330 52 A HA 0.283 4.603 4.320 -0.000 0.000 0.256 52 A C 0.249 177.813 177.584 -0.033 0.000 1.185 52 A CA -0.597 51.449 52.037 0.014 0.000 0.940 52 A CB 0.230 19.245 19.000 0.025 0.000 1.397 52 A HN 0.110 nan 8.150 nan 0.000 0.678 53 V N -3.670 116.211 119.914 -0.056 0.000 3.188 53 V HA 0.258 4.378 4.120 -0.000 0.000 0.258 53 V C 0.514 176.524 176.094 -0.140 0.000 1.702 53 V CA 0.849 63.035 62.300 -0.190 0.000 1.020 53 V CB -0.068 31.785 31.823 0.051 0.000 0.884 53 V HN 0.444 nan 8.190 nan 0.000 0.399 54 D N 1.086 121.509 120.400 0.037 0.000 2.235 54 D HA -0.174 4.466 4.640 -0.000 0.000 0.173 54 D C 0.895 177.244 176.300 0.082 0.000 1.522 54 D CA 1.778 55.804 54.000 0.043 0.000 1.559 54 D CB -1.583 39.228 40.800 0.019 0.000 1.362 54 D HN 1.175 nan 8.370 nan 0.000 0.511 55 A N 0.845 123.737 122.820 0.120 0.000 3.079 55 A HA 0.605 4.924 4.320 -0.000 0.000 0.315 55 A C 1.089 178.784 177.584 0.185 0.000 1.334 55 A CA -0.341 51.810 52.037 0.191 0.000 1.048 55 A CB 0.019 19.207 19.000 0.313 0.000 1.156 55 A HN 0.284 nan 8.150 nan 0.000 0.523 56 L N 1.694 122.993 121.223 0.128 0.000 2.262 56 L HA 0.312 4.652 4.340 -0.000 0.000 0.197 56 L C 1.752 178.689 176.870 0.112 0.000 1.073 56 L CA 0.898 55.798 54.840 0.101 0.000 0.800 56 L CB 0.141 42.230 42.059 0.050 0.000 0.987 56 L HN 0.567 nan 8.230 nan 0.000 0.470 57 G N 0.072 108.921 108.800 0.081 0.000 3.263 57 G HA2 0.093 4.053 3.960 -0.000 0.000 0.246 57 G HA3 0.093 4.053 3.960 -0.000 0.000 0.246 57 G C 0.722 175.646 174.900 0.041 0.000 0.982 57 G CA -0.121 45.009 45.100 0.051 0.000 1.897 57 G HN 0.403 nan 8.290 nan 0.000 0.624 58 R N -1.080 119.468 120.500 0.080 0.000 2.688 58 R HA 0.132 4.472 4.340 -0.000 0.000 0.236 58 R C -0.732 175.398 176.300 -0.283 0.000 0.981 58 R CA -0.104 55.953 56.100 -0.071 0.000 1.139 58 R CB 0.718 31.000 30.300 -0.030 0.000 1.677 58 R HN 0.284 nan 8.270 nan 0.000 0.554 59 F N 2.098 122.008 119.950 -0.068 0.000 2.434 59 F HA 0.295 4.822 4.527 -0.000 0.000 0.355 59 F C -0.330 175.424 175.800 -0.077 0.000 1.115 59 F CA -1.346 56.593 58.000 -0.102 0.000 1.010 59 F CB 1.298 40.235 39.000 -0.105 0.000 1.234 59 F HN -0.268 nan 8.300 nan 0.000 0.439 60 D N 3.661 124.082 120.400 0.035 0.000 2.489 60 D HA 0.191 4.831 4.640 -0.000 0.000 0.237 60 D C 0.395 176.752 176.300 0.095 0.000 1.212 60 D CA 0.191 54.215 54.000 0.040 0.000 1.058 60 D CB 0.666 41.464 40.800 -0.004 0.000 1.098 60 D HN 0.500 nan 8.370 nan 0.000 0.509 61 A N 2.624 125.508 122.820 0.107 0.000 2.488 61 A HA 0.055 4.375 4.320 -0.000 0.000 0.249 61 A C -0.514 177.182 177.584 0.187 0.000 1.083 61 A CA -0.112 52.003 52.037 0.129 0.000 0.768 61 A CB 0.070 19.093 19.000 0.039 0.000 1.017 61 A HN 0.498 nan 8.150 nan 0.000 0.496 62 Y N 3.935 124.320 120.300 0.142 0.000 2.575 62 Y HA 0.574 5.124 4.550 -0.000 0.000 0.326 62 Y C -0.913 175.055 175.900 0.113 0.000 0.979 62 Y CA -1.161 57.032 58.100 0.155 0.000 1.286 62 Y CB 0.277 38.885 38.460 0.246 0.000 1.093 62 Y HN 0.542 nan 8.280 nan 0.000 0.501 63 I N 3.446 123.769 120.570 -0.411 0.000 2.822 63 I HA 0.592 4.762 4.170 -0.000 0.000 0.312 63 I C -0.191 175.591 176.117 -0.558 0.000 1.011 63 I CA -0.491 60.550 61.300 -0.431 0.000 1.105 63 I CB 2.270 40.157 38.000 -0.188 0.000 1.291 63 I HN 0.474 nan 8.210 nan 0.000 0.474 64 T N 2.893 117.214 114.554 -0.388 0.000 3.262 64 T HA 0.270 4.620 4.350 -0.000 0.000 0.336 64 T C -1.128 173.493 174.700 -0.132 0.000 0.911 64 T CA -0.287 61.647 62.100 -0.277 0.000 1.154 64 T CB 0.942 69.647 68.868 -0.271 0.000 1.007 64 T HN 0.380 nan 8.240 nan 0.000 0.488 65 V N 3.878 123.765 119.914 -0.046 0.000 2.481 65 V HA 0.772 4.892 4.120 -0.000 0.000 0.286 65 V C -0.205 175.921 176.094 0.053 0.000 1.042 65 V CA -0.475 61.846 62.300 0.035 0.000 0.928 65 V CB 1.294 33.194 31.823 0.128 0.000 0.986 65 V HN 0.765 nan 8.190 nan 0.000 0.462 66 R N 4.445 124.970 120.500 0.042 0.000 2.621 66 R HA 0.664 5.004 4.340 -0.000 0.000 0.284 66 R C -0.342 175.983 176.300 0.042 0.000 0.998 66 R CA 0.273 56.398 56.100 0.043 0.000 0.895 66 R CB 1.817 32.128 30.300 0.019 0.000 1.195 66 R HN 1.496 nan 8.270 nan 0.000 0.450 67 G N 1.383 110.211 108.800 0.047 0.000 3.019 67 G HA2 0.306 4.266 3.960 -0.000 0.000 0.686 67 G HA3 0.306 4.266 3.960 -0.000 0.000 0.686 67 G C 0.138 175.057 174.900 0.030 0.000 1.056 67 G CA -0.372 44.748 45.100 0.034 0.000 0.774 67 G HN 1.335 nan 8.290 nan 0.000 0.583 68 G N 0.161 108.972 108.800 0.020 0.000 2.451 68 G HA2 0.574 4.534 3.960 -0.000 0.000 0.208 68 G HA3 0.574 4.534 3.960 -0.000 0.000 0.208 68 G C 0.739 175.636 174.900 -0.005 0.000 1.248 68 G CA 0.767 45.870 45.100 0.005 0.000 0.989 68 G HN 2.702 nan 8.290 nan 0.000 0.559 69 G N -0.941 107.841 108.800 -0.029 0.000 2.448 69 G HA2 0.630 4.590 3.960 -0.000 0.000 0.324 69 G HA3 0.630 4.590 3.960 -0.000 0.000 0.324 69 G C 0.563 175.397 174.900 -0.111 0.000 1.203 69 G CA 0.648 45.712 45.100 -0.060 0.000 0.954 69 G HN 0.899 nan 8.290 nan 0.000 0.480 70 K N 0.905 121.203 120.400 -0.170 0.000 2.097 70 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 70 K C 2.631 178.953 176.600 -0.465 0.000 1.052 70 K CA 2.496 58.571 56.287 -0.352 0.000 0.932 70 K CB -0.190 32.050 32.500 -0.434 0.000 0.716 70 K HN 0.434 nan 8.250 nan 0.000 0.455 71 S N -1.106 114.397 115.700 -0.327 0.000 2.355 71 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 71 S C 2.027 176.514 174.600 -0.188 0.000 1.031 71 S CA 1.401 59.433 58.200 -0.280 0.000 0.993 71 S CB -0.751 62.337 63.200 -0.187 0.000 0.859 71 S HN 0.553 nan 8.310 nan 0.000 0.453 72 G N 0.752 109.475 108.800 -0.130 0.000 2.476 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 72 G C 1.437 176.300 174.900 -0.061 0.000 1.164 72 G CA 0.963 46.017 45.100 -0.076 0.000 0.768 72 G HN 0.622 nan 8.290 nan 0.000 0.560 73 Q N -0.167 119.594 119.800 -0.065 0.000 2.077 73 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 73 Q C 2.622 178.640 176.000 0.030 0.000 0.989 73 Q CA 1.239 57.052 55.803 0.017 0.000 0.853 73 Q CB -0.285 28.511 28.738 0.097 0.000 0.907 73 Q HN 0.533 nan 8.270 nan 0.000 0.418 74 I N 1.149 121.662 120.570 -0.096 0.000 2.423 74 I HA -0.291 3.879 4.170 -0.000 0.000 0.254 74 I C 1.547 177.660 176.117 -0.007 0.000 1.151 74 I CA 0.947 62.230 61.300 -0.030 0.000 1.421 74 I CB -0.332 37.550 38.000 -0.197 0.000 1.079 74 I HN 0.240 nan 8.210 nan 0.000 0.431 75 D N 1.029 121.405 120.400 -0.040 0.000 2.110 75 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 75 D C 2.321 178.602 176.300 -0.032 0.000 0.975 75 D CA 1.435 55.411 54.000 -0.040 0.000 0.839 75 D CB -0.094 40.683 40.800 -0.039 0.000 0.996 75 D HN 0.303 nan 8.370 nan 0.000 0.464 76 A N 1.409 124.221 122.820 -0.013 0.000 1.892 76 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 76 A C 2.377 179.948 177.584 -0.022 0.000 1.188 76 A CA 1.210 53.240 52.037 -0.011 0.000 0.631 76 A CB -0.879 18.127 19.000 0.010 0.000 0.822 76 A HN 0.186 nan 8.150 nan 0.000 0.447 77 I N -0.650 119.928 120.570 0.013 0.000 2.142 77 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 77 I C 2.477 178.560 176.117 -0.057 0.000 1.078 77 I CA 1.891 63.197 61.300 0.009 0.000 1.343 77 I CB -0.321 37.753 38.000 0.124 0.000 1.046 77 I HN 0.353 nan 8.210 nan 0.000 0.405 78 K N 0.804 121.162 120.400 -0.070 0.000 2.442 78 K HA -0.200 4.120 4.320 -0.000 0.000 0.200 78 K C 1.945 178.408 176.600 -0.228 0.000 1.045 78 K CA 1.007 57.188 56.287 -0.177 0.000 0.937 78 K CB 0.105 32.487 32.500 -0.197 0.000 0.757 78 K HN 0.290 nan 8.250 nan 0.000 0.474 79 L N -0.706 120.431 121.223 -0.144 0.000 2.357 79 L HA 0.121 4.461 4.340 -0.000 0.000 0.211 79 L C 1.954 178.751 176.870 -0.121 0.000 1.075 79 L CA 1.425 56.192 54.840 -0.122 0.000 0.830 79 L CB -0.859 41.156 42.059 -0.074 0.000 0.996 79 L HN 0.269 nan 8.230 nan 0.000 0.467 80 G N 0.887 109.607 108.800 -0.132 0.000 2.404 80 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 80 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 80 G C 1.440 176.245 174.900 -0.159 0.000 1.174 80 G CA 0.577 45.569 45.100 -0.180 0.000 0.780 80 G HN 0.277 nan 8.290 nan 0.000 0.537 81 I N 1.928 122.414 120.570 -0.140 0.000 2.502 81 I HA -0.160 4.010 4.170 -0.000 0.000 0.258 81 I C 2.855 178.901 176.117 -0.118 0.000 1.172 81 I CA 1.120 62.339 61.300 -0.135 0.000 1.430 81 I CB -1.259 36.651 38.000 -0.150 0.000 1.086 81 I HN 0.279 nan 8.210 nan 0.000 0.440 82 A N 0.555 123.309 122.820 -0.110 0.000 1.887 82 A HA -0.055 4.265 4.320 -0.000 0.000 0.210 82 A C 2.514 180.090 177.584 -0.013 0.000 1.221 82 A CA 0.587 52.598 52.037 -0.042 0.000 0.635 82 A CB -0.428 18.547 19.000 -0.042 0.000 0.881 82 A HN 0.270 nan 8.150 nan 0.000 0.456 83 R N -0.062 120.409 120.500 -0.048 0.000 2.152 83 R HA -0.062 4.277 4.340 -0.000 0.000 0.232 83 R C 2.086 178.364 176.300 -0.037 0.000 1.117 83 R CA 1.403 57.478 56.100 -0.042 0.000 0.981 83 R CB -0.295 29.956 30.300 -0.080 0.000 0.870 83 R HN 0.444 nan 8.270 nan 0.000 0.451 84 A N 1.281 124.062 122.820 -0.065 0.000 1.840 84 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 84 A C 2.009 179.669 177.584 0.127 0.000 1.198 84 A CA 1.343 53.386 52.037 0.009 0.000 0.608 84 A CB -0.561 18.422 19.000 -0.029 0.000 0.839 84 A HN 0.415 nan 8.150 nan 0.000 0.443 85 L N -1.405 119.843 121.223 0.041 0.000 2.465 85 L HA 0.111 4.451 4.340 -0.000 0.000 0.224 85 L C 1.921 178.827 176.870 0.060 0.000 1.145 85 L CA 1.386 56.243 54.840 0.029 0.000 0.834 85 L CB -0.976 40.990 42.059 -0.155 0.000 0.944 85 L HN 0.078 nan 8.230 nan 0.000 0.451 86 V N -0.170 119.790 119.914 0.076 0.000 2.548 86 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 86 V C 2.658 178.773 176.094 0.035 0.000 1.055 86 V CA 2.035 64.383 62.300 0.082 0.000 1.065 86 V CB -0.023 31.844 31.823 0.073 0.000 0.681 86 V HN 0.848 nan 8.190 nan 0.000 0.462 87 Q N -0.280 119.541 119.800 0.036 0.000 1.993 87 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 87 Q C 0.847 176.724 176.000 -0.205 0.000 0.984 87 Q CA 2.140 57.889 55.803 -0.090 0.000 0.837 87 Q CB -0.264 28.412 28.738 -0.104 0.000 0.902 87 Q HN 0.743 nan 8.270 nan 0.000 0.423 88 Y N 1.144 121.348 120.300 -0.160 0.000 3.040 88 Y HA 0.245 4.795 4.550 -0.000 0.000 0.392 88 Y C -0.606 175.184 175.900 -0.183 0.000 1.105 88 Y CA -0.062 57.912 58.100 -0.209 0.000 1.950 88 Y CB -0.105 38.131 38.460 -0.374 0.000 2.014 88 Y HN 0.119 nan 8.280 nan 0.000 0.433 89 N N 0.428 119.068 118.700 -0.101 0.000 3.866 89 N HA 0.003 4.743 4.740 -0.000 0.000 0.151 89 N C -2.579 172.917 175.510 -0.024 0.000 1.455 89 N CA -0.416 52.523 53.050 -0.185 0.000 1.007 89 N CB 1.045 39.123 38.487 -0.682 0.000 1.739 89 N HN 0.059 nan 8.380 nan 0.000 0.709 90 P HA -0.061 nan 4.420 nan 0.000 0.234 90 P C 0.041 177.383 177.300 0.071 0.000 1.162 90 P CA 1.141 64.251 63.100 0.018 0.000 0.759 90 P CB 0.567 32.265 31.700 -0.003 0.000 0.813 91 D N -2.090 118.393 120.400 0.140 0.000 2.454 91 D HA 0.012 4.652 4.640 -0.000 0.000 0.214 91 D C 1.065 177.519 176.300 0.257 0.000 1.088 91 D CA 0.106 54.213 54.000 0.178 0.000 0.855 91 D CB -0.285 40.626 40.800 0.185 0.000 1.025 91 D HN 0.140 nan 8.370 nan 0.000 0.502 92 Y N 1.453 121.773 120.300 0.033 0.000 2.665 92 Y HA -0.004 4.546 4.550 -0.000 0.000 0.320 92 Y C 2.099 178.015 175.900 0.027 0.000 1.204 92 Y CA 0.100 58.220 58.100 0.034 0.000 1.315 92 Y CB -0.346 38.141 38.460 0.044 0.000 1.033 92 Y HN -0.166 nan 8.280 nan 0.000 0.509 93 R N 1.212 121.800 120.500 0.146 0.000 2.189 93 R HA 0.079 4.419 4.340 -0.000 0.000 0.218 93 R C 1.070 177.394 176.300 0.040 0.000 1.074 93 R CA 0.755 56.904 56.100 0.082 0.000 0.991 93 R CB -0.365 29.970 30.300 0.058 0.000 0.883 93 R HN 0.094 nan 8.270 nan 0.000 0.457 94 A N 1.101 123.932 122.820 0.018 0.000 3.048 94 A HA 0.273 4.593 4.320 -0.000 0.000 0.264 94 A C 0.088 177.634 177.584 -0.062 0.000 1.796 94 A CA 0.384 52.405 52.037 -0.027 0.000 1.445 94 A CB -0.549 18.429 19.000 -0.037 0.000 1.074 94 A HN 0.527 nan 8.150 nan 0.000 0.621 95 K N -1.564 118.807 120.400 -0.049 0.000 1.580 95 K HA -0.064 4.256 4.320 -0.000 0.000 0.094 95 K C 0.552 177.114 176.600 -0.063 0.000 2.352 95 K CA 0.362 56.595 56.287 -0.089 0.000 1.084 95 K CB -0.919 31.534 32.500 -0.079 0.000 2.614 95 K HN 0.246 nan 8.250 nan 0.000 0.379 96 L N 1.100 122.344 121.223 0.035 0.000 2.395 96 L HA 0.330 4.670 4.340 -0.000 0.000 0.218 96 L C 1.881 178.778 176.870 0.044 0.000 1.130 96 L CA 1.786 56.683 54.840 0.095 0.000 0.826 96 L CB -0.048 42.078 42.059 0.112 0.000 0.941 96 L HN 0.363 nan 8.230 nan 0.000 0.451 97 K N -0.672 119.730 120.400 0.003 0.000 2.286 97 K HA 0.232 4.552 4.320 -0.000 0.000 0.203 97 K C -0.548 176.027 176.600 -0.041 0.000 1.078 97 K CA 0.483 56.765 56.287 -0.007 0.000 0.957 97 K CB -0.958 31.541 32.500 -0.001 0.000 1.018 97 K HN 0.108 nan 8.250 nan 0.000 0.484 98 P HA -0.095 nan 4.420 nan 0.000 0.214 98 P C 0.107 177.325 177.300 -0.137 0.000 1.162 98 P CA 0.665 63.714 63.100 -0.085 0.000 0.874 98 P CB 0.220 31.870 31.700 -0.084 0.000 0.784 99 L N 0.853 121.942 121.223 -0.224 0.000 2.727 99 L HA 0.279 4.619 4.340 -0.000 0.000 0.237 99 L C 0.450 177.044 176.870 -0.461 0.000 1.370 99 L CA -0.051 54.550 54.840 -0.399 0.000 1.248 99 L CB -1.697 40.000 42.059 -0.604 0.000 1.556 99 L HN 0.086 nan 8.230 nan 0.000 0.420 100 G N 1.389 110.075 108.800 -0.190 0.000 2.064 100 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.243 100 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.243 100 G C 0.639 175.610 174.900 0.119 0.000 0.594 100 G CA 0.405 45.478 45.100 -0.045 0.000 1.003 100 G HN 0.694 nan 8.290 nan 0.000 0.403 101 F N 0.127 120.073 119.950 -0.006 0.000 2.683 101 F HA 0.358 4.885 4.527 -0.000 0.000 0.306 101 F C 0.978 176.775 175.800 -0.005 0.000 1.102 101 F CA -0.530 57.466 58.000 -0.006 0.000 1.244 101 F CB 0.714 39.709 39.000 -0.007 0.000 1.029 101 F HN 0.203 nan 8.300 nan 0.000 0.545 102 L N 1.237 122.563 121.223 0.172 0.000 2.377 102 L HA 0.500 4.839 4.340 -0.000 0.000 0.270 102 L C -1.336 175.571 176.870 0.061 0.000 0.991 102 L CA 0.145 55.041 54.840 0.093 0.000 0.851 102 L CB 1.543 43.647 42.059 0.074 0.000 1.218 102 L HN -0.064 nan 8.230 nan 0.000 0.420 103 T N 2.375 116.957 114.554 0.047 0.000 4.045 103 T HA 0.082 4.432 4.350 -0.000 0.000 0.399 103 T C 0.529 175.242 174.700 0.022 0.000 1.270 103 T CA -0.723 61.396 62.100 0.032 0.000 1.126 103 T CB 1.686 70.575 68.868 0.035 0.000 1.272 103 T HN 0.594 nan 8.240 nan 0.000 0.472 104 R N 1.438 121.947 120.500 0.015 0.000 2.350 104 R HA -0.167 4.173 4.340 -0.000 0.000 0.246 104 R C -0.515 175.789 176.300 0.006 0.000 1.182 104 R CA 1.463 57.569 56.100 0.010 0.000 1.030 104 R CB -0.420 29.886 30.300 0.010 0.000 0.861 104 R HN 0.775 nan 8.270 nan 0.000 0.483 105 D N -1.439 118.971 120.400 0.016 0.000 3.478 105 D HA -0.201 4.439 4.640 -0.000 0.000 0.219 105 D C 0.426 176.730 176.300 0.007 0.000 1.143 105 D CA 0.934 54.940 54.000 0.011 0.000 1.047 105 D CB -0.567 40.237 40.800 0.007 0.000 0.820 105 D HN 0.423 nan 8.370 nan 0.000 0.393 106 A N 3.223 126.048 122.820 0.008 0.000 2.121 106 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 106 A C 1.131 178.717 177.584 0.004 0.000 1.154 106 A CA 0.544 52.585 52.037 0.006 0.000 0.679 106 A CB 0.086 19.090 19.000 0.007 0.000 0.795 106 A HN 0.498 nan 8.150 nan 0.000 0.458 107 R N 0.243 120.745 120.500 0.004 0.000 2.549 107 R HA 0.210 4.550 4.340 -0.000 0.000 0.336 107 R C -0.474 175.826 176.300 -0.000 0.000 0.891 107 R CA 0.673 56.775 56.100 0.002 0.000 1.102 107 R CB -0.443 29.858 30.300 0.002 0.000 0.899 107 R HN 0.373 nan 8.270 nan 0.000 0.407 108 V N -0.999 118.914 119.914 -0.000 0.000 3.216 108 V HA 0.359 4.479 4.120 -0.000 0.000 0.302 108 V C 0.102 176.196 176.094 -0.001 0.000 1.286 108 V CA -1.393 60.906 62.300 -0.002 0.000 1.048 108 V CB 1.648 33.470 31.823 -0.001 0.000 1.081 108 V HN 0.303 nan 8.190 nan 0.000 0.442 109 V N 2.576 122.488 119.914 -0.002 0.000 2.788 109 V HA 0.191 4.310 4.120 -0.000 0.000 0.307 109 V C 0.611 176.705 176.094 -0.001 0.000 1.069 109 V CA 0.641 62.940 62.300 -0.001 0.000 1.173 109 V CB 0.381 32.203 31.823 -0.002 0.000 0.925 109 V HN 1.184 nan 8.190 nan 0.000 0.492 110 E N 5.339 125.539 120.200 0.001 0.000 2.207 110 E HA 0.490 4.840 4.350 -0.000 0.000 0.270 110 E C -0.008 176.591 176.600 -0.002 0.000 0.927 110 E CA -1.090 55.309 56.400 -0.000 0.000 0.799 110 E CB 1.409 31.110 29.700 0.002 0.000 1.172 110 E HN 0.558 nan 8.360 nan 0.000 0.404 111 R N 2.002 122.497 120.500 -0.008 0.000 2.619 111 R HA -0.072 4.268 4.340 -0.000 0.000 0.268 111 R C -0.207 176.089 176.300 -0.007 0.000 0.990 111 R CA 0.021 56.112 56.100 -0.014 0.000 1.092 111 R CB 0.611 30.893 30.300 -0.030 0.000 0.935 111 R HN 0.498 nan 8.270 nan 0.000 0.415 112 K N 4.419 124.816 120.400 -0.005 0.000 2.292 112 K HA 0.061 4.381 4.320 -0.000 0.000 0.290 112 K C -0.925 175.681 176.600 0.010 0.000 1.083 112 K CA -0.244 56.050 56.287 0.011 0.000 0.918 112 K CB 0.493 33.003 32.500 0.018 0.000 1.089 112 K HN 0.352 nan 8.250 nan 0.000 0.473 113 K N 4.071 124.493 120.400 0.036 0.000 2.326 113 K HA 0.039 4.359 4.320 -0.000 0.000 0.275 113 K C -0.188 176.537 176.600 0.209 0.000 1.018 113 K CA -0.125 56.218 56.287 0.093 0.000 0.962 113 K CB 0.010 32.592 32.500 0.136 0.000 0.953 113 K HN 0.424 nan 8.250 nan 0.000 0.475 114 Y N -0.755 119.527 120.300 -0.029 0.000 2.620 114 Y HA 0.246 4.796 4.550 -0.000 0.000 0.330 114 Y C 1.127 176.992 175.900 -0.059 0.000 1.186 114 Y CA -0.511 57.566 58.100 -0.038 0.000 1.467 114 Y CB 0.095 38.537 38.460 -0.030 0.000 1.262 114 Y HN 0.756 nan 8.280 nan 0.000 0.550 115 G N 3.035 111.847 108.800 0.020 0.000 2.248 115 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.252 115 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.252 115 G C -0.499 174.318 174.900 -0.139 0.000 1.085 115 G CA -0.454 44.573 45.100 -0.122 0.000 0.845 115 G HN 0.595 nan 8.290 nan 0.000 0.494 116 K N 0.005 120.329 120.400 -0.127 0.000 2.956 116 K HA 0.154 4.474 4.320 -0.000 0.000 0.239 116 K C 1.018 177.584 176.600 -0.056 0.000 1.253 116 K CA -0.662 55.557 56.287 -0.114 0.000 0.963 116 K CB 0.027 32.517 32.500 -0.017 0.000 1.297 116 K HN 0.273 nan 8.250 nan 0.000 0.566 117 H N 1.195 120.276 119.070 0.017 0.000 2.407 117 H HA -0.227 4.329 4.556 -0.000 0.000 0.274 117 H C 0.001 175.339 175.328 0.016 0.000 1.148 117 H CA 1.620 57.678 56.048 0.015 0.000 1.099 117 H CB 0.219 29.987 29.762 0.011 0.000 1.359 117 H HN 0.303 nan 8.280 nan 0.000 0.463 118 K N -1.083 119.396 120.400 0.131 0.000 3.207 118 K HA 0.442 4.762 4.320 -0.000 0.000 0.166 118 K C 0.329 176.959 176.600 0.049 0.000 1.079 118 K CA 0.449 56.782 56.287 0.077 0.000 0.818 118 K CB 1.234 33.776 32.500 0.069 0.000 0.967 118 K HN 0.252 nan 8.250 nan 0.000 0.594 119 A N 0.599 123.443 122.820 0.041 0.000 3.408 119 A HA -0.325 3.995 4.320 -0.000 0.000 0.269 119 A C 1.280 178.882 177.584 0.029 0.000 1.124 119 A CA 2.468 54.523 52.037 0.031 0.000 0.999 119 A CB -0.937 18.076 19.000 0.022 0.000 1.067 119 A HN 0.699 nan 8.150 nan 0.000 0.815 120 R N -3.491 117.027 120.500 0.031 0.000 2.760 120 R HA 0.071 4.411 4.340 -0.000 0.000 0.065 120 R C 0.554 176.872 176.300 0.030 0.000 0.816 120 R CA 0.034 56.149 56.100 0.026 0.000 2.689 120 R CB 0.089 30.404 30.300 0.025 0.000 1.401 120 R HN 0.315 nan 8.270 nan 0.000 0.503 121 R N 2.601 123.131 120.500 0.049 0.000 2.483 121 R HA 0.171 4.511 4.340 -0.000 0.000 0.329 121 R C -0.989 175.351 176.300 0.066 0.000 0.961 121 R CA 0.507 56.651 56.100 0.074 0.000 1.041 121 R CB 0.233 30.596 30.300 0.105 0.000 0.930 121 R HN 0.249 nan 8.270 nan 0.000 0.413 122 A N 8.063 130.906 122.820 0.039 0.000 2.340 122 A HA 0.451 4.770 4.320 -0.000 0.000 0.268 122 A C -1.841 175.754 177.584 0.018 0.000 1.100 122 A CA -1.318 50.703 52.037 -0.025 0.000 0.803 122 A CB 0.141 19.130 19.000 -0.018 0.000 1.043 122 A HN 0.656 nan 8.150 nan 0.000 0.488 123 P HA -0.050 nan 4.420 nan 0.000 0.273 123 P C 0.189 177.569 177.300 0.134 0.000 1.252 123 P CA -0.111 63.018 63.100 0.048 0.000 0.809 123 P CB 0.406 32.022 31.700 -0.140 0.000 1.017 124 Q N -0.630 119.277 119.800 0.178 0.000 2.608 124 Q HA 0.094 4.434 4.340 -0.000 0.000 0.400 124 Q C -0.418 175.690 176.000 0.179 0.000 1.147 124 Q CA 0.587 56.479 55.803 0.148 0.000 0.948 124 Q CB -0.204 28.608 28.738 0.123 0.000 3.498 124 Q HN 0.604 nan 8.270 nan 0.000 0.481 125 Y N -1.477 118.838 120.300 0.026 0.000 2.318 125 Y HA 0.053 4.603 4.550 -0.000 0.000 0.317 125 Y C -0.067 175.839 175.900 0.009 0.000 1.290 125 Y CA -0.375 57.733 58.100 0.013 0.000 1.177 125 Y CB 0.889 39.355 38.460 0.009 0.000 1.307 125 Y HN 0.453 nan 8.280 nan 0.000 0.428 126 S N 3.684 119.695 115.700 0.518 0.000 2.559 126 S HA 0.079 4.549 4.470 -0.000 0.000 0.212 126 S C 1.024 175.769 174.600 0.241 0.000 0.994 126 S CA 0.607 58.965 58.200 0.263 0.000 0.903 126 S CB 0.174 63.463 63.200 0.148 0.000 0.861 126 S HN 0.750 nan 8.310 nan 0.000 0.601 127 K N 0.514 121.131 120.400 0.362 0.000 9.671 127 K HA -0.278 4.042 4.320 -0.000 0.000 0.509 127 K C 0.429 177.093 176.600 0.107 0.000 0.371 127 K CA 1.476 57.917 56.287 0.257 0.000 1.956 127 K CB -1.747 30.767 32.500 0.024 0.000 0.711 127 K HN 0.410 nan 8.250 nan 0.000 1.081 128 R N 0.000 120.533 120.500 0.056 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.119 56.100 0.032 0.000 0.921 128 R CB 0.000 30.311 30.300 0.019 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535