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 2acg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWQTYVDTNL VGTGAVTQAA IIGHDGNTWA TSAGFAVSPA NGAALANAFK DATA SEQUENCE DATAIRSNGF ELAGTRYVTI RADDRSVYGK KGSAGVITVK TSKAILIGVY DATA SEQUENCE NEKIQPGTAA NVVEKLADYL IGQGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.519 174.600 -0.134 0.000 1.055 1 S CA 0.000 58.059 58.200 -0.236 0.000 1.107 1 S CB 0.000 63.015 63.200 -0.308 0.000 0.593 2 W N 1.715 123.114 121.300 0.165 0.000 2.465 2 W HA 0.117 4.777 4.660 0.001 0.000 0.268 2 W C 2.424 179.076 176.519 0.222 0.000 1.242 2 W CA 0.903 58.422 57.345 0.289 0.000 1.248 2 W CB -0.013 29.586 29.460 0.232 0.000 1.118 2 W HN 0.402 nan 8.180 nan 0.000 0.587 3 Q N 0.358 120.337 119.800 0.298 0.000 2.230 3 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 3 Q C 2.327 178.400 176.000 0.121 0.000 0.963 3 Q CA 2.168 58.086 55.803 0.193 0.000 0.866 3 Q CB -0.499 28.315 28.738 0.126 0.000 0.931 3 Q HN 0.254 nan 8.270 nan 0.000 0.452 4 T N -2.543 112.034 114.554 0.038 0.000 3.014 4 T HA -0.078 4.273 4.350 0.001 0.000 0.263 4 T C 1.369 176.040 174.700 -0.048 0.000 1.078 4 T CA 0.675 62.735 62.100 -0.067 0.000 1.135 4 T CB -0.442 68.322 68.868 -0.174 0.000 0.895 4 T HN 0.283 nan 8.240 nan 0.000 0.480 5 Y N 1.353 121.701 120.300 0.080 0.000 2.333 5 Y HA 0.063 4.613 4.550 0.001 0.000 0.290 5 Y C 2.677 178.636 175.900 0.099 0.000 1.144 5 Y CA 0.675 58.840 58.100 0.107 0.000 1.228 5 Y CB -0.425 38.169 38.460 0.223 0.000 0.985 5 Y HN 0.128 nan 8.280 nan 0.000 0.542 6 V N -0.460 119.608 119.914 0.256 0.000 2.331 6 V HA -0.190 3.931 4.120 0.001 0.000 0.242 6 V C 1.801 177.950 176.094 0.093 0.000 1.034 6 V CA 1.833 64.232 62.300 0.165 0.000 1.027 6 V CB -0.447 31.478 31.823 0.170 0.000 0.667 6 V HN 0.262 nan 8.190 nan 0.000 0.457 7 D N 0.013 120.458 120.400 0.076 0.000 2.117 7 D HA -0.106 4.535 4.640 0.001 0.000 0.198 7 D C 2.173 178.485 176.300 0.019 0.000 0.982 7 D CA 1.950 55.973 54.000 0.039 0.000 0.828 7 D CB -0.095 40.722 40.800 0.029 0.000 0.967 7 D HN 0.403 nan 8.370 nan 0.000 0.464 8 T N 0.493 115.052 114.554 0.009 0.000 2.988 8 T HA 0.026 4.377 4.350 0.001 0.000 0.240 8 T C 1.573 176.272 174.700 -0.002 0.000 1.014 8 T CA 0.086 62.178 62.100 -0.014 0.000 1.155 8 T CB 0.085 68.921 68.868 -0.054 0.000 0.872 8 T HN 0.014 nan 8.240 nan 0.000 0.440 9 N N 1.091 119.803 118.700 0.021 0.000 2.396 9 N HA 0.126 4.866 4.740 0.001 0.000 0.180 9 N C 1.471 177.018 175.510 0.061 0.000 1.028 9 N CA 0.732 53.812 53.050 0.050 0.000 0.893 9 N CB 0.146 38.713 38.487 0.134 0.000 0.967 9 N HN 0.340 nan 8.380 nan 0.000 0.440 10 L N -0.680 120.581 121.223 0.064 0.000 2.924 10 L HA 0.122 4.463 4.340 0.001 0.000 0.172 10 L C 2.073 178.952 176.870 0.015 0.000 1.292 10 L CA 0.123 54.988 54.840 0.042 0.000 0.870 10 L CB -0.516 41.574 42.059 0.053 0.000 1.305 10 L HN -0.234 nan 8.230 nan 0.000 0.535 11 V N 0.608 120.529 119.914 0.012 0.000 2.490 11 V HA -0.183 3.937 4.120 0.001 0.000 0.250 11 V C 2.473 178.568 176.094 0.001 0.000 1.061 11 V CA 1.956 64.255 62.300 -0.002 0.000 1.064 11 V CB -1.366 30.455 31.823 -0.003 0.000 0.670 11 V HN 0.654 nan 8.190 nan 0.000 0.461 12 G N 0.480 109.283 108.800 0.005 0.000 2.432 12 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 12 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 12 G C 1.794 176.691 174.900 -0.005 0.000 1.135 12 G CA 1.599 46.699 45.100 -0.001 0.000 0.767 12 G HN 0.586 nan 8.290 nan 0.000 0.550 13 T N -2.303 112.249 114.554 -0.004 0.000 2.788 13 T HA 0.251 4.601 4.350 0.001 0.000 0.268 13 T C 2.144 176.838 174.700 -0.009 0.000 1.044 13 T CA 1.547 63.643 62.100 -0.008 0.000 1.139 13 T CB -0.313 68.550 68.868 -0.007 0.000 0.867 13 T HN 1.416 nan 8.240 nan 0.000 0.454 14 G N 0.546 109.342 108.800 -0.007 0.000 2.232 14 G HA2 -0.134 3.826 3.960 0.001 0.000 0.226 14 G HA3 -0.134 3.826 3.960 0.001 0.000 0.226 14 G C 1.172 176.068 174.900 -0.007 0.000 0.996 14 G CA 0.311 45.407 45.100 -0.006 0.000 0.626 14 G HN 1.241 nan 8.290 nan 0.000 0.509 15 A N -0.405 122.407 122.820 -0.013 0.000 2.209 15 A HA 0.559 4.879 4.320 0.001 0.000 0.212 15 A C 1.235 178.814 177.584 -0.009 0.000 1.158 15 A CA 2.093 54.115 52.037 -0.024 0.000 0.742 15 A CB -0.362 18.616 19.000 -0.036 0.000 0.790 15 A HN 2.042 nan 8.150 nan 0.000 0.472 16 V N -4.476 115.438 119.914 -0.000 0.000 2.851 16 V HA 0.565 4.686 4.120 0.001 0.000 0.307 16 V C 0.590 176.675 176.094 -0.015 0.000 1.129 16 V CA 0.054 62.357 62.300 0.005 0.000 0.932 16 V CB 0.912 32.724 31.823 -0.020 0.000 1.024 16 V HN 0.416 nan 8.190 nan 0.000 0.426 17 T N 0.024 114.566 114.554 -0.020 0.000 2.852 17 T HA 0.169 4.520 4.350 0.001 0.000 0.256 17 T C 0.658 175.311 174.700 -0.078 0.000 1.038 17 T CA 0.773 62.853 62.100 -0.033 0.000 1.141 17 T CB 0.024 68.885 68.868 -0.012 0.000 0.869 17 T HN 0.741 nan 8.240 nan 0.000 0.439 18 Q N 0.546 120.242 119.800 -0.174 0.000 2.413 18 Q HA 0.832 5.173 4.340 0.001 0.000 0.276 18 Q C -1.071 174.619 176.000 -0.516 0.000 1.099 18 Q CA -0.746 54.857 55.803 -0.333 0.000 0.814 18 Q CB 2.322 30.797 28.738 -0.439 0.000 1.379 18 Q HN 0.614 nan 8.270 nan 0.000 0.436 19 A N 0.041 122.544 122.820 -0.528 0.000 2.586 19 A HA 0.971 5.292 4.320 0.001 0.000 0.290 19 A C -1.822 175.709 177.584 -0.088 0.000 1.086 19 A CA 0.112 51.936 52.037 -0.354 0.000 0.665 19 A CB 1.612 20.538 19.000 -0.123 0.000 1.279 19 A HN 0.849 nan 8.150 nan 0.000 0.423 20 A N -0.399 122.463 122.820 0.070 0.000 2.586 20 A HA 0.763 5.084 4.320 0.001 0.000 0.290 20 A C -1.798 175.843 177.584 0.094 0.000 1.086 20 A CA -0.328 51.835 52.037 0.211 0.000 0.665 20 A CB 0.633 19.913 19.000 0.467 0.000 1.279 20 A HN 1.193 nan 8.150 nan 0.000 0.423 21 I N 1.190 121.781 120.570 0.035 0.000 2.476 21 I HA 0.373 4.544 4.170 0.001 0.000 0.281 21 I C -1.092 174.837 176.117 -0.313 0.000 1.040 21 I CA -0.263 60.946 61.300 -0.152 0.000 1.094 21 I CB 1.482 39.391 38.000 -0.151 0.000 1.219 21 I HN 0.537 nan 8.210 nan 0.000 0.450 22 I N 4.018 124.343 120.570 -0.409 0.000 2.783 22 I HA 0.598 4.769 4.170 0.001 0.000 0.312 22 I C 0.904 176.435 176.117 -0.977 0.000 0.988 22 I CA 0.146 61.158 61.300 -0.480 0.000 1.182 22 I CB 1.709 39.584 38.000 -0.208 0.000 1.368 22 I HN 0.539 nan 8.210 nan 0.000 0.511 23 G N 1.364 109.642 108.800 -0.869 0.000 2.477 23 G HA2 0.200 4.161 3.960 0.001 0.000 0.304 23 G HA3 0.200 4.161 3.960 0.001 0.000 0.304 23 G C 0.473 175.218 174.900 -0.259 0.000 1.175 23 G CA -0.154 44.482 45.100 -0.774 0.000 0.907 23 G HN 0.802 nan 8.290 nan 0.000 0.509 24 H N -0.629 118.318 119.070 -0.205 0.000 2.543 24 H HA -0.119 4.438 4.556 0.001 0.000 0.286 24 H C 1.667 176.960 175.328 -0.058 0.000 1.037 24 H CA 1.079 57.053 56.048 -0.123 0.000 1.250 24 H CB 0.578 30.294 29.762 -0.077 0.000 1.373 24 H HN 0.596 nan 8.280 nan 0.000 0.580 25 D N -1.286 119.164 120.400 0.082 0.000 2.271 25 D HA 0.009 4.649 4.640 0.001 0.000 0.206 25 D C 1.830 178.147 176.300 0.029 0.000 0.967 25 D CA 1.073 55.109 54.000 0.060 0.000 0.867 25 D CB 0.136 40.981 40.800 0.076 0.000 0.960 25 D HN 0.423 nan 8.370 nan 0.000 0.509 26 G N -0.034 108.766 108.800 -0.001 0.000 2.284 26 G HA2 -0.221 3.740 3.960 0.001 0.000 0.201 26 G HA3 -0.221 3.740 3.960 0.001 0.000 0.201 26 G C -0.054 174.838 174.900 -0.013 0.000 0.998 26 G CA -0.312 44.781 45.100 -0.012 0.000 0.651 26 G HN 0.277 nan 8.290 nan 0.000 0.489 27 N N 2.153 120.862 118.700 0.015 0.000 2.452 27 N HA 0.330 5.071 4.740 0.001 0.000 0.266 27 N C 0.167 175.714 175.510 0.062 0.000 1.175 27 N CA 0.538 53.623 53.050 0.058 0.000 0.945 27 N CB 0.945 39.497 38.487 0.109 0.000 1.063 27 N HN 0.215 nan 8.380 nan 0.000 0.472 28 T N 2.420 117.012 114.554 0.064 0.000 2.867 28 T HA -0.030 4.321 4.350 0.001 0.000 0.297 28 T C 0.867 175.708 174.700 0.234 0.000 0.989 28 T CA 0.066 62.212 62.100 0.076 0.000 1.159 28 T CB 0.630 69.538 68.868 0.067 0.000 0.928 28 T HN 0.490 nan 8.240 nan 0.000 0.538 29 W N 2.216 123.462 121.300 -0.091 0.000 2.580 29 W HA 0.539 5.199 4.660 0.001 0.000 0.287 29 W C 1.061 177.581 176.519 0.003 0.000 1.175 29 W CA -0.033 57.229 57.345 -0.138 0.000 1.409 29 W CB -0.413 28.774 29.460 -0.455 0.000 1.101 29 W HN 0.719 nan 8.180 nan 0.000 0.558 30 A N -0.919 122.061 122.820 0.267 0.000 2.594 30 A HA 0.705 5.026 4.320 0.001 0.000 0.291 30 A C -0.918 176.788 177.584 0.204 0.000 1.105 30 A CA -0.146 52.043 52.037 0.253 0.000 0.694 30 A CB 1.705 20.919 19.000 0.357 0.000 1.291 30 A HN -0.148 nan 8.150 nan 0.000 0.410 31 T N -0.575 114.096 114.554 0.195 0.000 2.749 31 T HA 0.635 4.985 4.350 0.001 0.000 0.310 31 T C -0.519 174.297 174.700 0.194 0.000 1.496 31 T CA 0.316 62.551 62.100 0.224 0.000 1.006 31 T CB 1.196 70.197 68.868 0.223 0.000 1.457 31 T HN 1.911 nan 8.240 nan 0.000 0.497 32 S N 1.550 117.380 115.700 0.217 0.000 2.654 32 S HA 0.713 5.184 4.470 0.001 0.000 0.283 32 S C 1.856 176.548 174.600 0.154 0.000 1.180 32 S CA -0.100 58.187 58.200 0.145 0.000 1.021 32 S CB 1.067 64.314 63.200 0.078 0.000 1.018 32 S HN 1.259 nan 8.310 nan 0.000 0.532 33 A N 2.243 125.127 122.820 0.106 0.000 1.893 33 A HA -0.057 4.263 4.320 0.001 0.000 0.222 33 A C 1.832 179.481 177.584 0.108 0.000 1.309 33 A CA 2.075 54.166 52.037 0.091 0.000 0.681 33 A CB -1.752 17.286 19.000 0.064 0.000 0.842 33 A HN 1.524 nan 8.150 nan 0.000 0.468 34 G N -2.622 106.253 108.800 0.124 0.000 3.678 34 G HA2 0.436 4.397 3.960 0.001 0.000 0.287 34 G HA3 0.436 4.397 3.960 0.001 0.000 0.287 34 G C -0.382 174.657 174.900 0.232 0.000 1.280 34 G CA -0.040 45.142 45.100 0.136 0.000 1.118 34 G HN 0.369 nan 8.290 nan 0.000 0.563 35 F N 0.720 120.691 119.950 0.035 0.000 2.581 35 F HA 0.732 5.259 4.527 0.001 0.000 0.311 35 F C -0.829 174.995 175.800 0.041 0.000 1.113 35 F CA -1.128 56.896 58.000 0.039 0.000 0.935 35 F CB 2.101 41.126 39.000 0.043 0.000 1.232 35 F HN 0.200 nan 8.300 nan 0.000 0.445 36 A N 4.491 127.037 122.820 -0.457 0.000 2.566 36 A HA 0.689 5.010 4.320 0.001 0.000 0.297 36 A C -2.252 175.022 177.584 -0.518 0.000 1.059 36 A CA -0.603 51.214 52.037 -0.367 0.000 0.691 36 A CB 1.546 20.459 19.000 -0.144 0.000 1.282 36 A HN 1.279 nan 8.150 nan 0.000 0.401 37 V N 2.545 122.234 119.914 -0.376 0.000 2.540 37 V HA 0.727 4.848 4.120 0.001 0.000 0.302 37 V C 0.190 176.213 176.094 -0.119 0.000 1.035 37 V CA 0.060 62.205 62.300 -0.258 0.000 0.873 37 V CB 1.939 33.615 31.823 -0.245 0.000 0.992 37 V HN 1.483 nan 8.190 nan 0.000 0.428 38 S N 6.004 121.657 115.700 -0.078 0.000 2.585 38 S HA 0.376 4.847 4.470 0.001 0.000 0.273 38 S C -1.921 172.666 174.600 -0.021 0.000 1.339 38 S CA -0.737 57.440 58.200 -0.040 0.000 1.028 38 S CB 0.908 64.092 63.200 -0.027 0.000 0.906 38 S HN 0.703 nan 8.310 nan 0.000 0.528 39 P HA -0.161 nan 4.420 nan 0.000 0.215 39 P C 1.658 178.960 177.300 0.004 0.000 1.157 39 P CA 1.954 65.055 63.100 0.002 0.000 0.874 39 P CB -0.165 31.540 31.700 0.009 0.000 0.790 40 A N -0.490 122.333 122.820 0.004 0.000 1.883 40 A HA -0.262 4.059 4.320 0.001 0.000 0.217 40 A C 2.163 179.754 177.584 0.011 0.000 1.186 40 A CA 2.204 54.246 52.037 0.007 0.000 0.624 40 A CB -1.605 17.399 19.000 0.006 0.000 0.822 40 A HN 0.135 nan 8.150 nan 0.000 0.444 41 N N -0.087 118.620 118.700 0.013 0.000 2.166 41 N HA -0.077 4.664 4.740 0.001 0.000 0.186 41 N C 1.738 177.265 175.510 0.030 0.000 1.019 41 N CA 1.431 54.499 53.050 0.031 0.000 0.856 41 N CB -0.598 37.906 38.487 0.029 0.000 0.993 41 N HN 0.480 nan 8.380 nan 0.000 0.426 42 G N -0.242 108.565 108.800 0.011 0.000 2.408 42 G HA2 -0.009 3.951 3.960 0.001 0.000 0.215 42 G HA3 -0.009 3.951 3.960 0.001 0.000 0.215 42 G C 1.482 176.383 174.900 0.002 0.000 1.156 42 G CA 0.719 45.822 45.100 0.005 0.000 0.793 42 G HN 0.394 nan 8.290 nan 0.000 0.535 43 A N 0.826 123.648 122.820 0.004 0.000 2.066 43 A HA 0.477 4.798 4.320 0.001 0.000 0.218 43 A C 2.587 180.169 177.584 -0.003 0.000 1.157 43 A CA 1.704 53.744 52.037 0.006 0.000 0.670 43 A CB -0.329 18.677 19.000 0.010 0.000 0.804 43 A HN 0.587 nan 8.150 nan 0.000 0.453 44 A N -0.742 122.075 122.820 -0.006 0.000 2.016 44 A HA 0.178 4.498 4.320 0.001 0.000 0.217 44 A C 1.998 179.542 177.584 -0.067 0.000 1.162 44 A CA 1.358 53.384 52.037 -0.019 0.000 0.662 44 A CB -0.346 18.659 19.000 0.007 0.000 0.812 44 A HN 0.565 nan 8.150 nan 0.000 0.450 45 L N -0.465 120.713 121.223 -0.076 0.000 2.102 45 L HA 0.196 4.537 4.340 0.001 0.000 0.202 45 L C 2.527 179.352 176.870 -0.075 0.000 1.076 45 L CA 1.915 56.651 54.840 -0.174 0.000 0.761 45 L CB -0.713 41.263 42.059 -0.138 0.000 0.921 45 L HN 0.263 nan 8.230 nan 0.000 0.444 46 A N -0.549 122.288 122.820 0.029 0.000 2.131 46 A HA -0.262 4.059 4.320 0.001 0.000 0.220 46 A C 2.063 179.688 177.584 0.069 0.000 1.158 46 A CA 2.035 54.123 52.037 0.086 0.000 0.665 46 A CB -0.957 18.056 19.000 0.022 0.000 0.795 46 A HN 0.687 nan 8.150 nan 0.000 0.460 47 N N -0.979 117.722 118.700 0.002 0.000 2.454 47 N HA 0.176 4.916 4.740 0.001 0.000 0.177 47 N C 1.554 177.024 175.510 -0.067 0.000 1.049 47 N CA 0.916 53.953 53.050 -0.021 0.000 0.887 47 N CB -0.233 38.238 38.487 -0.027 0.000 1.095 47 N HN 0.208 nan 8.380 nan 0.000 0.446 48 A N -0.521 122.194 122.820 -0.176 0.000 2.186 48 A HA -0.049 4.272 4.320 0.001 0.000 0.219 48 A C 1.223 178.609 177.584 -0.330 0.000 1.159 48 A CA 0.833 52.700 52.037 -0.283 0.000 0.680 48 A CB -0.968 17.767 19.000 -0.441 0.000 0.787 48 A HN 0.395 nan 8.150 nan 0.000 0.467 49 F N -0.283 119.584 119.950 -0.139 0.000 2.512 49 F HA 0.054 4.582 4.527 0.001 0.000 0.296 49 F C 2.184 177.918 175.800 -0.109 0.000 1.110 49 F CA 1.244 59.164 58.000 -0.135 0.000 1.446 49 F CB 0.091 38.992 39.000 -0.165 0.000 1.092 49 F HN 0.137 nan 8.300 nan 0.000 0.554 50 K N -0.532 119.897 120.400 0.049 0.000 2.262 50 K HA 0.011 4.332 4.320 0.001 0.000 0.200 50 K C -0.454 176.139 176.600 -0.011 0.000 1.049 50 K CA 0.960 57.254 56.287 0.012 0.000 0.979 50 K CB 0.068 32.566 32.500 -0.003 0.000 0.773 50 K HN 0.207 nan 8.250 nan 0.000 0.474 51 D N -1.274 119.105 120.400 -0.035 0.000 2.115 51 D HA 0.008 4.648 4.640 0.001 0.000 0.161 51 D C -0.956 175.299 176.300 -0.075 0.000 1.181 51 D CA -0.393 53.580 54.000 -0.046 0.000 0.868 51 D CB 0.432 41.214 40.800 -0.030 0.000 2.440 51 D HN -0.071 nan 8.370 nan 0.000 0.502 52 A N 2.471 125.236 122.820 -0.092 0.000 2.412 52 A HA 0.259 4.580 4.320 0.001 0.000 0.253 52 A C 1.557 179.104 177.584 -0.062 0.000 1.334 52 A CA 0.426 52.396 52.037 -0.112 0.000 0.929 52 A CB -0.384 18.529 19.000 -0.144 0.000 0.983 52 A HN 0.604 nan 8.150 nan 0.000 0.508 53 T N 0.612 115.139 114.554 -0.045 0.000 2.607 53 T HA -0.227 4.124 4.350 0.001 0.000 0.267 53 T C 2.298 176.987 174.700 -0.018 0.000 1.049 53 T CA 1.934 64.019 62.100 -0.026 0.000 1.162 53 T CB -0.428 68.428 68.868 -0.020 0.000 0.863 53 T HN 0.659 nan 8.240 nan 0.000 0.424 54 A N 1.851 124.659 122.820 -0.020 0.000 1.865 54 A HA -0.092 4.228 4.320 0.001 0.000 0.217 54 A C 2.427 180.016 177.584 0.009 0.000 1.191 54 A CA 2.011 54.043 52.037 -0.008 0.000 0.623 54 A CB -0.905 18.088 19.000 -0.012 0.000 0.826 54 A HN 0.751 nan 8.150 nan 0.000 0.444 55 I N -3.451 117.121 120.570 0.003 0.000 2.439 55 I HA -0.032 4.139 4.170 0.001 0.000 0.251 55 I C 2.266 178.427 176.117 0.073 0.000 1.139 55 I CA 1.823 63.160 61.300 0.061 0.000 1.438 55 I CB -0.255 37.764 38.000 0.031 0.000 1.085 55 I HN 0.099 nan 8.210 nan 0.000 0.427 56 R N 1.729 122.245 120.500 0.027 0.000 2.127 56 R HA -0.150 4.191 4.340 0.001 0.000 0.238 56 R C 2.525 178.843 176.300 0.030 0.000 1.134 56 R CA 2.000 58.115 56.100 0.025 0.000 0.975 56 R CB -0.437 29.863 30.300 -0.001 0.000 0.865 56 R HN 0.746 nan 8.270 nan 0.000 0.447 57 S N -1.214 114.500 115.700 0.024 0.000 2.460 57 S HA 0.104 4.574 4.470 0.001 0.000 0.226 57 S C 1.465 176.079 174.600 0.024 0.000 1.057 57 S CA 0.230 58.442 58.200 0.019 0.000 0.948 57 S CB -0.021 63.186 63.200 0.010 0.000 0.822 57 S HN 0.288 nan 8.310 nan 0.000 0.512 58 N N 1.639 120.358 118.700 0.032 0.000 2.387 58 N HA 0.327 5.068 4.740 0.001 0.000 0.176 58 N C 1.156 176.692 175.510 0.044 0.000 1.022 58 N CA 1.004 54.073 53.050 0.031 0.000 0.883 58 N CB 0.448 38.952 38.487 0.028 0.000 1.019 58 N HN 0.654 nan 8.380 nan 0.000 0.435 59 G N 1.000 109.850 108.800 0.084 0.000 2.447 59 G HA2 -0.043 3.918 3.960 0.001 0.000 0.220 59 G HA3 -0.043 3.918 3.960 0.001 0.000 0.220 59 G C -1.285 173.751 174.900 0.227 0.000 1.261 59 G CA -0.352 44.821 45.100 0.122 0.000 1.000 59 G HN 0.306 nan 8.290 nan 0.000 0.515 60 F N -1.212 118.769 119.950 0.051 0.000 2.631 60 F HA 0.886 5.414 4.527 0.002 0.000 0.308 60 F C -0.700 175.164 175.800 0.107 0.000 1.097 60 F CA -1.203 56.829 58.000 0.053 0.000 0.952 60 F CB 1.450 40.468 39.000 0.029 0.000 1.307 60 F HN 0.663 nan 8.300 nan 0.000 0.450 61 E N 1.929 122.267 120.200 0.229 0.000 2.207 61 E HA 0.713 5.063 4.350 0.001 0.000 0.270 61 E C -1.800 174.947 176.600 0.246 0.000 0.927 61 E CA -1.078 55.397 56.400 0.126 0.000 0.799 61 E CB 2.622 32.355 29.700 0.056 0.000 1.172 61 E HN 0.552 nan 8.360 nan 0.000 0.404 62 L N 1.309 122.665 121.223 0.222 0.000 2.516 62 L HA 0.373 4.714 4.340 0.001 0.000 0.267 62 L C -0.475 176.476 176.870 0.135 0.000 0.957 62 L CA -0.078 54.900 54.840 0.230 0.000 0.860 62 L CB 1.761 44.046 42.059 0.377 0.000 1.265 62 L HN 0.762 nan 8.230 nan 0.000 0.403 63 A N 3.172 125.976 122.820 -0.027 0.000 2.704 63 A HA 0.122 4.443 4.320 0.001 0.000 0.299 63 A C 1.581 179.153 177.584 -0.020 0.000 1.507 63 A CA 1.774 53.757 52.037 -0.089 0.000 0.776 63 A CB -1.873 17.012 19.000 -0.190 0.000 1.027 63 A HN 2.255 nan 8.150 nan 0.000 0.475 64 G N -2.921 105.865 108.800 -0.023 0.000 2.225 64 G HA2 -0.108 3.852 3.960 0.001 0.000 0.254 64 G HA3 -0.108 3.852 3.960 0.001 0.000 0.254 64 G C 0.442 175.293 174.900 -0.082 0.000 0.988 64 G CA 0.847 45.922 45.100 -0.041 0.000 0.625 64 G HN 1.894 nan 8.290 nan 0.000 0.527 65 T N 0.867 115.358 114.554 -0.106 0.000 2.799 65 T HA 0.596 4.947 4.350 0.001 0.000 0.286 65 T C 0.173 174.630 174.700 -0.405 0.000 0.973 65 T CA -0.335 61.573 62.100 -0.320 0.000 1.035 65 T CB 1.914 70.463 68.868 -0.532 0.000 0.932 65 T HN 0.407 nan 8.240 nan 0.000 0.469 66 R N 2.296 122.541 120.500 -0.426 0.000 2.202 66 R HA 0.399 4.739 4.340 0.001 0.000 0.334 66 R C -1.443 174.549 176.300 -0.513 0.000 1.036 66 R CA -0.302 55.597 56.100 -0.335 0.000 0.878 66 R CB -0.194 29.988 30.300 -0.196 0.000 1.067 66 R HN 0.563 nan 8.270 nan 0.000 0.457 67 Y N 1.832 121.884 120.300 -0.415 0.000 2.453 67 Y HA 0.482 5.032 4.550 0.000 0.000 0.326 67 Y C 0.016 175.702 175.900 -0.357 0.000 1.186 67 Y CA -0.766 57.042 58.100 -0.486 0.000 1.200 67 Y CB 1.627 39.567 38.460 -0.867 0.000 1.247 67 Y HN 0.159 nan 8.280 nan 0.000 0.482 68 V N 1.699 121.601 119.914 -0.020 0.000 2.435 68 V HA 0.233 4.354 4.120 0.001 0.000 0.290 68 V C -0.476 175.684 176.094 0.110 0.000 1.030 68 V CA -0.935 61.382 62.300 0.029 0.000 0.881 68 V CB 1.698 33.533 31.823 0.019 0.000 0.983 68 V HN 0.835 nan 8.190 nan 0.000 0.445 69 T N 7.203 121.852 114.554 0.159 0.000 2.784 69 T HA 0.236 4.587 4.350 0.001 0.000 0.291 69 T C 1.074 175.851 174.700 0.129 0.000 0.942 69 T CA 0.389 62.606 62.100 0.195 0.000 1.161 69 T CB 0.455 69.417 68.868 0.157 0.000 0.885 69 T HN 0.449 nan 8.240 nan 0.000 0.534 70 I N 1.430 122.091 120.570 0.152 0.000 2.726 70 I HA 0.210 4.381 4.170 0.001 0.000 0.243 70 I C 1.421 177.581 176.117 0.071 0.000 1.082 70 I CA 0.196 61.570 61.300 0.123 0.000 1.447 70 I CB 0.302 38.411 38.000 0.182 0.000 1.250 70 I HN 0.392 nan 8.210 nan 0.000 0.453 71 R N 1.072 121.610 120.500 0.064 0.000 2.778 71 R HA 0.717 5.058 4.340 0.001 0.000 0.277 71 R C -1.619 174.620 176.300 -0.101 0.000 0.977 71 R CA -0.386 55.664 56.100 -0.083 0.000 0.950 71 R CB 1.983 32.088 30.300 -0.324 0.000 1.165 71 R HN 0.145 nan 8.270 nan 0.000 0.474 72 A N 3.518 126.252 122.820 -0.143 0.000 2.333 72 A HA 0.217 4.538 4.320 0.001 0.000 0.298 72 A C -1.654 175.858 177.584 -0.121 0.000 1.239 72 A CA -0.856 51.088 52.037 -0.154 0.000 0.896 72 A CB 0.155 19.080 19.000 -0.125 0.000 1.421 72 A HN 0.898 nan 8.150 nan 0.000 0.433 73 D N 0.558 120.904 120.400 -0.089 0.000 2.538 73 D HA 0.502 5.143 4.640 0.001 0.000 0.262 73 D C 0.505 176.854 176.300 0.082 0.000 1.186 73 D CA 0.141 54.128 54.000 -0.022 0.000 1.090 73 D CB 0.474 41.256 40.800 -0.029 0.000 1.187 73 D HN 0.203 nan 8.370 nan 0.000 0.614 74 D N -1.490 118.979 120.400 0.114 0.000 2.388 74 D HA 0.064 4.705 4.640 0.001 0.000 0.221 74 D C 0.984 177.360 176.300 0.126 0.000 1.133 74 D CA -0.092 54.014 54.000 0.176 0.000 0.831 74 D CB 0.386 41.221 40.800 0.058 0.000 0.962 74 D HN 0.464 nan 8.370 nan 0.000 0.502 75 R N -0.851 119.750 120.500 0.170 0.000 2.729 75 R HA 0.198 4.539 4.340 0.001 0.000 0.215 75 R C -0.676 175.731 176.300 0.179 0.000 0.970 75 R CA -0.027 56.062 56.100 -0.018 0.000 1.196 75 R CB 0.754 31.035 30.300 -0.031 0.000 1.670 75 R HN -0.075 nan 8.270 nan 0.000 0.575 76 S N 0.524 116.408 115.700 0.308 0.000 2.614 76 S HA 0.575 5.045 4.470 0.001 0.000 0.288 76 S C -1.473 173.161 174.600 0.056 0.000 1.137 76 S CA -0.589 57.750 58.200 0.232 0.000 0.992 76 S CB 2.319 65.481 63.200 -0.065 0.000 1.026 76 S HN 0.073 nan 8.310 nan 0.000 0.486 77 V N 4.812 124.780 119.914 0.090 0.000 2.444 77 V HA 0.542 4.662 4.120 0.001 0.000 0.294 77 V C -1.451 174.822 176.094 0.299 0.000 1.022 77 V CA -0.750 61.484 62.300 -0.111 0.000 0.850 77 V CB 0.894 32.384 31.823 -0.555 0.000 0.992 77 V HN 0.756 nan 8.190 nan 0.000 0.426 78 Y N 2.198 122.528 120.300 0.049 0.000 2.468 78 Y HA 0.905 5.456 4.550 0.002 0.000 0.342 78 Y C 0.628 176.648 175.900 0.200 0.000 1.021 78 Y CA -1.475 56.698 58.100 0.121 0.000 1.079 78 Y CB 2.450 40.972 38.460 0.102 0.000 1.226 78 Y HN 0.759 nan 8.280 nan 0.000 0.460 79 G N 1.323 110.315 108.800 0.319 0.000 2.694 79 G HA2 0.727 4.688 3.960 0.001 0.000 0.290 79 G HA3 0.727 4.688 3.960 0.001 0.000 0.290 79 G C -1.648 173.304 174.900 0.087 0.000 1.386 79 G CA -1.219 43.994 45.100 0.188 0.000 0.872 79 G HN 0.652 nan 8.290 nan 0.000 0.475 80 K N -0.484 119.995 120.400 0.130 0.000 2.536 80 K HA 0.764 5.085 4.320 0.001 0.000 0.269 80 K C -1.483 175.191 176.600 0.123 0.000 0.965 80 K CA -1.107 55.256 56.287 0.127 0.000 0.860 80 K CB 2.531 35.099 32.500 0.112 0.000 1.423 80 K HN 0.261 nan 8.250 nan 0.000 0.438 81 K N 1.761 122.198 120.400 0.061 0.000 2.723 81 K HA 0.288 4.608 4.320 0.001 0.000 0.229 81 K C -0.039 176.536 176.600 -0.042 0.000 1.022 81 K CA 0.496 56.749 56.287 -0.056 0.000 1.045 81 K CB 0.895 33.272 32.500 -0.205 0.000 1.227 81 K HN 1.010 nan 8.250 nan 0.000 0.516 82 G N 2.071 110.859 108.800 -0.021 0.000 2.565 82 G HA2 -0.359 3.602 3.960 0.001 0.000 0.295 82 G HA3 -0.359 3.602 3.960 0.001 0.000 0.295 82 G C 0.261 175.174 174.900 0.021 0.000 1.165 82 G CA 0.594 45.690 45.100 -0.006 0.000 0.977 82 G HN 0.590 nan 8.290 nan 0.000 0.546 83 S N 0.706 116.422 115.700 0.025 0.000 2.583 83 S HA 0.741 5.212 4.470 0.001 0.000 0.239 83 S C 0.452 175.100 174.600 0.080 0.000 0.966 83 S CA 1.074 59.316 58.200 0.069 0.000 0.973 83 S CB 0.490 63.727 63.200 0.062 0.000 0.794 83 S HN 2.060 nan 8.310 nan 0.000 0.463 84 A N 0.132 122.931 122.820 -0.036 0.000 2.485 84 A HA 1.029 5.350 4.320 0.001 0.000 0.292 84 A C 0.124 177.437 177.584 -0.452 0.000 1.147 84 A CA -0.478 51.393 52.037 -0.276 0.000 0.750 84 A CB 1.394 20.297 19.000 -0.160 0.000 1.331 84 A HN 0.942 nan 8.150 nan 0.000 0.419 85 G N -1.791 106.450 108.800 -0.932 0.000 2.341 85 G HA2 0.581 4.542 3.960 0.001 0.000 0.299 85 G HA3 0.581 4.542 3.960 0.001 0.000 0.299 85 G C -1.962 172.507 174.900 -0.717 0.000 1.274 85 G CA 0.304 45.077 45.100 -0.545 0.000 0.853 85 G HN 1.732 nan 8.290 nan 0.000 0.493 86 V N 0.189 119.768 119.914 -0.558 0.000 2.841 86 V HA 0.690 4.811 4.120 0.001 0.000 0.310 86 V C -1.167 174.855 176.094 -0.120 0.000 1.090 86 V CA -0.943 61.139 62.300 -0.363 0.000 0.930 86 V CB 1.825 33.279 31.823 -0.615 0.000 1.014 86 V HN 0.655 nan 8.190 nan 0.000 0.425 87 I N 4.865 125.382 120.570 -0.088 0.000 2.339 87 I HA 0.496 4.667 4.170 0.001 0.000 0.290 87 I C 0.208 176.345 176.117 0.032 0.000 0.994 87 I CA -0.181 61.028 61.300 -0.152 0.000 1.191 87 I CB 1.341 39.172 38.000 -0.282 0.000 1.343 87 I HN 0.791 nan 8.210 nan 0.000 0.458 88 T N 3.861 118.523 114.554 0.181 0.000 2.841 88 T HA 0.782 5.133 4.350 0.001 0.000 0.285 88 T C -0.694 174.194 174.700 0.314 0.000 0.991 88 T CA -0.643 61.578 62.100 0.202 0.000 0.966 88 T CB 1.696 70.660 68.868 0.160 0.000 0.962 88 T HN 0.184 nan 8.240 nan 0.000 0.438 89 V N 3.725 123.757 119.914 0.197 0.000 2.525 89 V HA 0.507 4.627 4.120 0.001 0.000 0.299 89 V C 0.064 176.105 176.094 -0.088 0.000 1.034 89 V CA -1.082 61.285 62.300 0.111 0.000 0.863 89 V CB 1.802 33.688 31.823 0.104 0.000 0.999 89 V HN 1.057 nan 8.190 nan 0.000 0.423 90 K N 3.332 123.513 120.400 -0.365 0.000 2.276 90 K HA 0.534 4.854 4.320 0.001 0.000 0.283 90 K C 0.334 176.795 176.600 -0.231 0.000 1.044 90 K CA -0.119 55.856 56.287 -0.520 0.000 0.944 90 K CB 1.069 32.884 32.500 -1.143 0.000 1.012 90 K HN 0.934 nan 8.250 nan 0.000 0.472 91 T N -0.315 114.179 114.554 -0.101 0.000 2.844 91 T HA 0.175 4.525 4.350 0.001 0.000 0.274 91 T C 1.241 175.963 174.700 0.037 0.000 0.991 91 T CA -0.118 61.964 62.100 -0.030 0.000 0.983 91 T CB 1.060 69.919 68.868 -0.015 0.000 1.310 91 T HN 0.548 nan 8.240 nan 0.000 0.596 92 S N -0.275 115.442 115.700 0.029 0.000 2.406 92 S HA 0.074 4.544 4.470 0.001 0.000 0.228 92 S C 1.555 176.143 174.600 -0.020 0.000 1.020 92 S CA 0.391 58.619 58.200 0.047 0.000 0.965 92 S CB -0.419 62.787 63.200 0.010 0.000 0.798 92 S HN 0.725 nan 8.310 nan 0.000 0.488 93 K N 0.138 120.460 120.400 -0.130 0.000 2.450 93 K HA 0.525 4.845 4.320 0.001 0.000 0.206 93 K C 0.502 176.695 176.600 -0.679 0.000 1.148 93 K CA 0.405 56.500 56.287 -0.319 0.000 1.014 93 K CB 1.174 33.791 32.500 0.196 0.000 0.966 93 K HN 0.402 nan 8.250 nan 0.000 0.566 94 A N 0.744 123.212 122.820 -0.586 0.000 2.548 94 A HA 0.809 5.130 4.320 0.001 0.000 0.262 94 A C -1.309 176.066 177.584 -0.350 0.000 1.271 94 A CA -0.681 50.878 52.037 -0.796 0.000 0.839 94 A CB 1.106 19.593 19.000 -0.856 0.000 1.381 94 A HN 0.078 nan 8.150 nan 0.000 0.468 95 I N 0.718 121.067 120.570 -0.368 0.000 2.599 95 I HA 0.225 4.396 4.170 0.001 0.000 0.285 95 I C -1.225 174.795 176.117 -0.162 0.000 1.168 95 I CA -0.073 61.112 61.300 -0.191 0.000 1.060 95 I CB 1.578 39.522 38.000 -0.094 0.000 1.249 95 I HN 0.446 nan 8.210 nan 0.000 0.442 96 L N 6.354 127.524 121.223 -0.089 0.000 2.375 96 L HA 0.620 4.961 4.340 0.001 0.000 0.271 96 L C -0.405 176.477 176.870 0.019 0.000 1.107 96 L CA -0.568 54.250 54.840 -0.036 0.000 0.806 96 L CB 1.039 43.093 42.059 -0.008 0.000 1.146 96 L HN 0.449 nan 8.230 nan 0.000 0.447 97 I N 1.361 121.946 120.570 0.025 0.000 2.586 97 I HA 0.497 4.668 4.170 0.001 0.000 0.288 97 I C -0.255 175.835 176.117 -0.043 0.000 1.147 97 I CA -0.343 60.981 61.300 0.039 0.000 1.047 97 I CB 2.207 40.288 38.000 0.136 0.000 1.244 97 I HN 0.697 nan 8.210 nan 0.000 0.429 98 G N 5.107 113.862 108.800 -0.074 0.000 2.687 98 G HA2 0.613 4.574 3.960 0.001 0.000 0.301 98 G HA3 0.613 4.574 3.960 0.001 0.000 0.301 98 G C -1.109 173.709 174.900 -0.136 0.000 1.416 98 G CA -0.602 44.419 45.100 -0.131 0.000 1.005 98 G HN 0.485 nan 8.290 nan 0.000 0.509 99 V N 1.504 121.289 119.914 -0.214 0.000 2.713 99 V HA 0.949 5.070 4.120 0.001 0.000 0.307 99 V C -0.722 175.340 176.094 -0.053 0.000 1.052 99 V CA -1.068 61.125 62.300 -0.178 0.000 0.967 99 V CB 1.165 32.867 31.823 -0.201 0.000 1.019 99 V HN 1.097 nan 8.190 nan 0.000 0.459 100 Y N 2.662 122.914 120.300 -0.079 0.000 2.581 100 Y HA 0.870 5.420 4.550 -0.000 0.000 0.345 100 Y C -0.631 175.262 175.900 -0.012 0.000 1.036 100 Y CA -1.122 56.946 58.100 -0.053 0.000 1.042 100 Y CB 1.110 39.532 38.460 -0.064 0.000 1.289 100 Y HN 0.903 nan 8.280 nan 0.000 0.471 101 N N -0.168 118.616 118.700 0.141 0.000 2.813 101 N HA 0.207 4.948 4.740 0.001 0.000 0.320 101 N C 0.507 176.126 175.510 0.180 0.000 1.315 101 N CA -0.362 52.728 53.050 0.068 0.000 0.871 101 N CB 0.195 38.705 38.487 0.040 0.000 1.241 101 N HN 0.724 nan 8.380 nan 0.000 0.602 102 E N -0.262 119.998 120.200 0.099 0.000 2.204 102 E HA -0.144 4.207 4.350 0.001 0.000 0.195 102 E C 0.522 177.172 176.600 0.084 0.000 0.990 102 E CA 1.028 57.485 56.400 0.095 0.000 0.821 102 E CB -0.267 29.464 29.700 0.052 0.000 0.750 102 E HN 0.484 nan 8.360 nan 0.000 0.477 103 K N 0.623 121.066 120.400 0.072 0.000 2.459 103 K HA 0.197 4.517 4.320 0.001 0.000 0.193 103 K C 0.833 177.458 176.600 0.043 0.000 1.030 103 K CA 0.166 56.481 56.287 0.047 0.000 1.026 103 K CB 0.252 32.772 32.500 0.034 0.000 0.809 103 K HN 0.256 nan 8.250 nan 0.000 0.504 104 I N 1.214 121.829 120.570 0.075 0.000 2.569 104 I HA 0.181 4.352 4.170 0.001 0.000 0.296 104 I C -0.130 175.948 176.117 -0.065 0.000 1.028 104 I CA -0.965 60.345 61.300 0.017 0.000 1.082 104 I CB 1.951 39.971 38.000 0.032 0.000 1.264 104 I HN -0.183 nan 8.210 nan 0.000 0.429 105 Q N 5.066 124.762 119.800 -0.173 0.000 2.235 105 Q HA 0.274 4.615 4.340 0.001 0.000 0.250 105 Q C -1.916 173.772 176.000 -0.519 0.000 0.909 105 Q CA -1.729 53.929 55.803 -0.242 0.000 0.910 105 Q CB 1.314 29.971 28.738 -0.135 0.000 1.223 105 Q HN 0.332 nan 8.270 nan 0.000 0.432 106 P HA -0.202 nan 4.420 nan 0.000 0.216 106 P C 1.104 178.160 177.300 -0.406 0.000 1.150 106 P CA 1.584 64.276 63.100 -0.681 0.000 0.843 106 P CB 0.139 31.695 31.700 -0.239 0.000 0.787 107 G N -1.597 107.063 108.800 -0.233 0.000 2.430 107 G HA2 -0.144 3.817 3.960 0.001 0.000 0.216 107 G HA3 -0.144 3.817 3.960 0.001 0.000 0.216 107 G C 1.349 176.168 174.900 -0.135 0.000 1.146 107 G CA 0.985 46.008 45.100 -0.128 0.000 0.793 107 G HN 0.183 nan 8.290 nan 0.000 0.537 108 T N 1.807 116.258 114.554 -0.172 0.000 2.737 108 T HA 0.059 4.410 4.350 0.001 0.000 0.265 108 T C 2.833 177.444 174.700 -0.150 0.000 1.038 108 T CA 1.380 63.398 62.100 -0.135 0.000 1.144 108 T CB -0.370 68.424 68.868 -0.123 0.000 0.866 108 T HN 0.330 nan 8.240 nan 0.000 0.434 109 A N 1.959 124.629 122.820 -0.250 0.000 1.841 109 A HA 0.101 4.421 4.320 0.001 0.000 0.216 109 A C 2.731 180.220 177.584 -0.159 0.000 1.199 109 A CA 2.090 54.004 52.037 -0.206 0.000 0.621 109 A CB -1.444 17.363 19.000 -0.323 0.000 0.835 109 A HN 0.510 nan 8.150 nan 0.000 0.445 110 A N -0.249 122.438 122.820 -0.222 0.000 1.958 110 A HA -0.299 4.022 4.320 0.001 0.000 0.221 110 A C 1.956 179.509 177.584 -0.051 0.000 1.178 110 A CA 2.479 54.403 52.037 -0.189 0.000 0.642 110 A CB -0.905 17.970 19.000 -0.208 0.000 0.816 110 A HN 0.658 nan 8.150 nan 0.000 0.453 111 N N -0.603 118.068 118.700 -0.047 0.000 2.106 111 N HA -0.098 4.643 4.740 0.001 0.000 0.188 111 N C 1.517 177.027 175.510 0.001 0.000 1.029 111 N CA 1.542 54.588 53.050 -0.008 0.000 0.848 111 N CB -0.193 38.284 38.487 -0.017 0.000 1.007 111 N HN 0.198 nan 8.380 nan 0.000 0.423 112 V N -0.110 119.794 119.914 -0.016 0.000 2.295 112 V HA -0.198 3.922 4.120 0.001 0.000 0.246 112 V C 2.213 178.318 176.094 0.018 0.000 1.049 112 V CA 1.436 63.736 62.300 -0.000 0.000 1.024 112 V CB -0.678 31.139 31.823 -0.011 0.000 0.648 112 V HN 0.140 nan 8.190 nan 0.000 0.447 113 V N -0.261 119.658 119.914 0.008 0.000 2.233 113 V HA -0.237 3.883 4.120 0.001 0.000 0.247 113 V C 2.591 178.718 176.094 0.055 0.000 1.050 113 V CA 1.997 64.314 62.300 0.029 0.000 1.010 113 V CB -0.859 30.971 31.823 0.012 0.000 0.637 113 V HN 0.499 nan 8.190 nan 0.000 0.444 114 E N 0.480 120.719 120.200 0.064 0.000 2.086 114 E HA -0.299 4.051 4.350 0.001 0.000 0.205 114 E C 2.209 178.856 176.600 0.078 0.000 1.027 114 E CA 1.855 58.306 56.400 0.085 0.000 0.830 114 E CB -0.365 29.394 29.700 0.099 0.000 0.751 114 E HN 0.505 nan 8.360 nan 0.000 0.456 115 K N 0.664 121.106 120.400 0.069 0.000 2.026 115 K HA -0.112 4.208 4.320 0.001 0.000 0.208 115 K C 2.086 178.753 176.600 0.111 0.000 1.048 115 K CA 0.457 56.791 56.287 0.079 0.000 0.929 115 K CB -0.680 31.856 32.500 0.060 0.000 0.713 115 K HN 0.050 nan 8.250 nan 0.000 0.439 116 L N 0.580 121.865 121.223 0.103 0.000 2.131 116 L HA -0.087 4.254 4.340 0.001 0.000 0.210 116 L C 1.927 178.900 176.870 0.173 0.000 1.092 116 L CA 1.915 56.842 54.840 0.145 0.000 0.759 116 L CB -0.879 41.251 42.059 0.118 0.000 0.903 116 L HN 0.180 nan 8.230 nan 0.000 0.435 117 A N -0.756 122.132 122.820 0.114 0.000 1.902 117 A HA -0.224 4.096 4.320 0.001 0.000 0.217 117 A C 2.014 179.659 177.584 0.102 0.000 1.181 117 A CA 1.845 53.934 52.037 0.088 0.000 0.623 117 A CB -0.843 18.188 19.000 0.052 0.000 0.818 117 A HN 0.518 nan 8.150 nan 0.000 0.443 118 D N -1.460 119.006 120.400 0.110 0.000 2.106 118 D HA -0.202 4.438 4.640 0.001 0.000 0.191 118 D C 1.705 178.077 176.300 0.120 0.000 0.997 118 D CA 1.838 55.897 54.000 0.098 0.000 0.834 118 D CB -0.633 40.225 40.800 0.096 0.000 0.956 118 D HN 0.593 nan 8.370 nan 0.000 0.448 119 Y N 1.470 121.809 120.300 0.065 0.000 2.053 119 Y HA -0.251 4.300 4.550 0.002 0.000 0.277 119 Y C 2.317 178.282 175.900 0.108 0.000 1.159 119 Y CA 1.639 59.791 58.100 0.087 0.000 1.125 119 Y CB -0.563 37.962 38.460 0.107 0.000 0.969 119 Y HN -0.060 nan 8.280 nan 0.000 0.492 120 L N -0.314 120.988 121.223 0.133 0.000 2.083 120 L HA -0.239 4.101 4.340 0.001 0.000 0.209 120 L C 2.482 179.394 176.870 0.070 0.000 1.083 120 L CA 1.471 56.378 54.840 0.112 0.000 0.752 120 L CB -0.596 41.592 42.059 0.214 0.000 0.899 120 L HN 0.316 nan 8.230 nan 0.000 0.433 121 I N -0.021 120.573 120.570 0.039 0.000 2.286 121 I HA -0.212 3.959 4.170 0.001 0.000 0.248 121 I C 2.597 178.681 176.117 -0.056 0.000 1.115 121 I CA 1.411 62.712 61.300 0.000 0.000 1.392 121 I CB -0.898 37.105 38.000 0.005 0.000 1.065 121 I HN 0.297 nan 8.210 nan 0.000 0.418 122 G N 0.044 108.797 108.800 -0.078 0.000 2.448 122 G HA2 -0.195 3.765 3.960 0.001 0.000 0.219 122 G HA3 -0.195 3.765 3.960 0.001 0.000 0.219 122 G C 1.573 176.379 174.900 -0.158 0.000 1.127 122 G CA 0.389 45.423 45.100 -0.110 0.000 0.766 122 G HN 0.339 nan 8.290 nan 0.000 0.552 123 Q N -0.630 119.055 119.800 -0.191 0.000 2.402 123 Q HA 0.175 4.515 4.340 0.001 0.000 0.206 123 Q C 1.646 177.454 176.000 -0.319 0.000 0.919 123 Q CA 0.792 56.486 55.803 -0.182 0.000 0.923 123 Q CB 0.753 29.449 28.738 -0.071 0.000 1.048 123 Q HN 0.562 nan 8.270 nan 0.000 0.515 124 G N 0.347 108.963 108.800 -0.307 0.000 2.135 124 G HA2 -0.185 3.776 3.960 0.001 0.000 0.183 124 G HA3 -0.185 3.776 3.960 0.001 0.000 0.183 124 G C -0.300 174.230 174.900 -0.617 0.000 1.004 124 G CA -0.308 44.516 45.100 -0.460 0.000 0.677 124 G HN 0.169 nan 8.290 nan 0.000 0.512 125 F N 0.000 119.976 119.950 0.043 0.000 2.286 125 F HA 0.000 4.528 4.527 0.001 0.000 0.279 125 F CA 0.000 58.057 58.000 0.095 0.000 1.383 125 F CB 0.000 39.150 39.000 0.250 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574