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 1rd8_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLKNNA KEIGNGCFEF YHKcDDAcME DATA SEQUENCE SVRNGTYDYP KYSEESKLNR EEIDG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.763 174.900 -0.228 0.000 0.946 1 G CA 0.000 44.986 45.100 -0.190 0.000 0.502 2 L N -0.218 120.814 121.223 -0.318 0.000 2.537 2 L HA 0.521 4.860 4.340 -0.000 0.000 0.224 2 L C 0.335 177.072 176.870 -0.221 0.000 1.065 2 L CA 0.354 55.003 54.840 -0.318 0.000 0.860 2 L CB 0.298 42.176 42.059 -0.301 0.000 1.086 2 L HN 0.292 nan 8.230 nan 0.000 0.482 3 F N -1.877 117.963 119.950 -0.184 0.000 2.725 3 F HA 0.713 5.239 4.527 -0.001 0.000 0.311 3 F C -0.530 175.221 175.800 -0.080 0.000 1.121 3 F CA -1.118 56.803 58.000 -0.132 0.000 0.978 3 F CB 0.217 39.142 39.000 -0.126 0.000 1.274 3 F HN -0.161 nan 8.300 nan 0.000 0.440 4 G N 0.029 108.945 108.800 0.194 0.000 2.667 4 G HA2 0.718 4.677 3.960 -0.000 0.000 0.310 4 G HA3 0.718 4.677 3.960 -0.000 0.000 0.310 4 G C -1.426 173.564 174.900 0.150 0.000 1.259 4 G CA -0.774 44.386 45.100 0.100 0.000 1.019 4 G HN 1.206 nan 8.290 nan 0.000 0.496 5 A N 0.762 123.623 122.820 0.068 0.000 2.415 5 A HA 0.459 4.778 4.320 -0.000 0.000 0.309 5 A C 0.519 178.120 177.584 0.030 0.000 1.356 5 A CA -0.513 51.537 52.037 0.022 0.000 0.998 5 A CB -0.351 18.635 19.000 -0.022 0.000 1.145 5 A HN 0.469 nan 8.150 nan 0.000 0.545 6 I N 2.665 123.257 120.570 0.037 0.000 3.136 6 I HA -0.186 3.984 4.170 -0.000 0.000 0.298 6 I C 1.519 177.668 176.117 0.054 0.000 1.232 6 I CA 0.649 62.024 61.300 0.125 0.000 1.379 6 I CB -0.904 37.191 38.000 0.159 0.000 1.411 6 I HN 0.736 nan 8.210 nan 0.000 0.532 7 A N 6.577 129.469 122.820 0.120 0.000 2.088 7 A HA 0.207 4.526 4.320 -0.000 0.000 0.218 7 A C 1.460 178.927 177.584 -0.196 0.000 1.420 7 A CA 0.289 52.331 52.037 0.009 0.000 1.371 7 A CB -1.234 17.813 19.000 0.078 0.000 0.788 7 A HN 0.851 nan 8.150 nan 0.000 0.575 8 G N -1.366 107.259 108.800 -0.292 0.000 2.349 8 G HA2 0.062 4.021 3.960 -0.000 0.000 0.232 8 G HA3 0.062 4.021 3.960 -0.000 0.000 0.232 8 G C 0.479 175.287 174.900 -0.153 0.000 1.240 8 G CA -0.076 44.810 45.100 -0.356 0.000 0.870 8 G HN 0.446 nan 8.290 nan 0.000 0.528 9 F N 2.140 121.934 119.950 -0.260 0.000 2.269 9 F HA 0.042 4.569 4.527 -0.000 0.000 0.301 9 F C 1.460 177.203 175.800 -0.095 0.000 1.082 9 F CA 0.610 58.519 58.000 -0.152 0.000 1.360 9 F CB 0.238 39.162 39.000 -0.126 0.000 1.041 9 F HN 0.264 nan 8.300 nan 0.000 0.512 10 I N 0.914 121.322 120.570 -0.269 0.000 5.515 10 I HA -0.149 4.021 4.170 -0.000 0.000 0.228 10 I C -0.181 175.832 176.117 -0.175 0.000 1.814 10 I CA -0.247 60.877 61.300 -0.293 0.000 2.037 10 I CB -1.724 35.985 38.000 -0.484 0.000 3.353 10 I HN 0.103 nan 8.210 nan 0.000 0.169 11 E N 0.928 121.111 120.200 -0.028 0.000 2.376 11 E HA 0.434 4.784 4.350 -0.000 0.000 0.254 11 E C 1.327 177.955 176.600 0.048 0.000 1.213 11 E CA 0.250 56.676 56.400 0.044 0.000 0.945 11 E CB 0.981 30.755 29.700 0.123 0.000 1.057 11 E HN 0.473 nan 8.360 nan 0.000 0.479 12 G N 0.331 109.164 108.800 0.055 0.000 2.598 12 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.215 12 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.215 12 G C 1.104 176.078 174.900 0.123 0.000 1.131 12 G CA 0.677 45.812 45.100 0.058 0.000 0.785 12 G HN 0.746 nan 8.290 nan 0.000 0.539 13 G N -0.318 108.598 108.800 0.193 0.000 2.740 13 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.365 13 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.365 13 G C 0.548 175.689 174.900 0.401 0.000 1.135 13 G CA 1.181 46.507 45.100 0.376 0.000 0.948 13 G HN 0.454 nan 8.290 nan 0.000 0.629 14 W N -0.579 120.813 121.300 0.152 0.000 3.518 14 W HA 0.651 5.311 4.660 -0.001 0.000 0.331 14 W C 0.401 176.950 176.519 0.049 0.000 1.205 14 W CA 0.279 57.680 57.345 0.093 0.000 0.956 14 W CB 0.218 29.768 29.460 0.151 0.000 1.645 14 W HN 0.410 nan 8.180 nan 0.000 0.615 15 T N 1.074 115.802 114.554 0.289 0.000 2.904 15 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 15 T C 0.528 175.319 174.700 0.152 0.000 1.018 15 T CA -0.110 62.069 62.100 0.132 0.000 1.075 15 T CB 0.537 69.490 68.868 0.142 0.000 0.986 15 T HN 0.564 nan 8.240 nan 0.000 0.523 16 G N 1.065 109.915 108.800 0.084 0.000 2.744 16 G HA2 0.306 4.266 3.960 -0.000 0.000 0.257 16 G HA3 0.306 4.266 3.960 -0.000 0.000 0.257 16 G C 0.806 175.753 174.900 0.078 0.000 1.244 16 G CA -0.216 44.923 45.100 0.067 0.000 0.916 16 G HN 0.768 nan 8.290 nan 0.000 0.564 17 M N -2.196 117.441 119.600 0.062 0.000 7.293 17 M HA -0.226 4.254 4.480 -0.000 0.000 0.140 17 M C 0.472 176.816 176.300 0.074 0.000 0.482 17 M CA 1.351 56.694 55.300 0.072 0.000 1.307 17 M CB -1.865 30.788 32.600 0.088 0.000 0.456 17 M HN 0.404 nan 8.290 nan 0.000 0.255 18 I N 1.842 122.459 120.570 0.077 0.000 2.395 18 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 18 I C 0.171 176.282 176.117 -0.010 0.000 1.023 18 I CA 0.625 61.929 61.300 0.007 0.000 1.350 18 I CB 0.729 38.709 38.000 -0.033 0.000 1.409 18 I HN 0.224 nan 8.210 nan 0.000 0.507 19 D N 4.793 125.158 120.400 -0.059 0.000 2.736 19 D HA 0.608 5.248 4.640 -0.000 0.000 0.293 19 D C 0.127 176.373 176.300 -0.089 0.000 1.241 19 D CA 0.253 54.237 54.000 -0.027 0.000 0.965 19 D CB 0.294 41.080 40.800 -0.024 0.000 0.992 19 D HN 0.734 nan 8.370 nan 0.000 0.510 20 G N 0.525 109.269 108.800 -0.094 0.000 2.336 20 G HA2 0.370 4.330 3.960 -0.000 0.000 0.286 20 G HA3 0.370 4.330 3.960 -0.000 0.000 0.286 20 G C -1.917 172.818 174.900 -0.274 0.000 1.269 20 G CA -0.737 44.192 45.100 -0.285 0.000 0.873 20 G HN 0.136 nan 8.290 nan 0.000 0.494 21 W N -1.651 119.405 121.300 -0.406 0.000 3.057 21 W HA 0.581 5.241 4.660 -0.000 0.000 0.328 21 W C -2.079 174.161 176.519 -0.464 0.000 1.232 21 W CA -1.381 55.575 57.345 -0.649 0.000 1.187 21 W CB 0.516 29.507 29.460 -0.782 0.000 1.417 21 W HN 0.505 nan 8.180 nan 0.000 0.569 22 Y N 1.872 122.188 120.300 0.026 0.000 2.313 22 Y HA 0.686 5.236 4.550 -0.001 0.000 0.332 22 Y C 0.823 176.796 175.900 0.121 0.000 1.071 22 Y CA -0.150 57.926 58.100 -0.039 0.000 1.169 22 Y CB 1.220 39.578 38.460 -0.170 0.000 1.192 22 Y HN 0.694 nan 8.280 nan 0.000 0.487 23 G N 1.170 110.141 108.800 0.285 0.000 2.650 23 G HA2 0.525 4.485 3.960 -0.000 0.000 0.310 23 G HA3 0.525 4.485 3.960 -0.000 0.000 0.310 23 G C -2.028 172.780 174.900 -0.154 0.000 1.270 23 G CA -0.783 44.364 45.100 0.078 0.000 0.810 23 G HN 0.335 nan 8.290 nan 0.000 0.493 24 Y N -1.150 119.301 120.300 0.252 0.000 2.675 24 Y HA 0.785 5.335 4.550 -0.000 0.000 0.328 24 Y C -0.136 175.885 175.900 0.202 0.000 1.092 24 Y CA -0.847 57.367 58.100 0.190 0.000 1.190 24 Y CB 2.094 40.609 38.460 0.092 0.000 1.350 24 Y HN 0.699 nan 8.280 nan 0.000 0.525 25 H N 0.772 119.924 119.070 0.137 0.000 3.287 25 H HA 0.252 4.808 4.556 -0.000 0.000 0.330 25 H C -1.309 173.981 175.328 -0.063 0.000 1.064 25 H CA -1.013 54.929 56.048 -0.178 0.000 1.544 25 H CB 0.157 29.784 29.762 -0.225 0.000 1.918 25 H HN 0.846 nan 8.280 nan 0.000 0.477 26 H N 2.247 121.220 119.070 -0.162 0.000 2.649 26 H HA 0.732 5.287 4.556 -0.000 0.000 0.337 26 H C -0.953 174.209 175.328 -0.277 0.000 1.282 26 H CA -1.088 54.840 56.048 -0.201 0.000 1.333 26 H CB 2.093 31.812 29.762 -0.071 0.000 1.787 26 H HN 0.484 nan 8.280 nan 0.000 0.632 27 Q N 1.016 120.814 119.800 -0.004 0.000 2.371 27 Q HA 0.196 4.535 4.340 -0.000 0.000 0.244 27 Q C -1.538 174.383 176.000 -0.132 0.000 0.882 27 Q CA -0.460 55.302 55.803 -0.068 0.000 0.866 27 Q CB 1.954 30.640 28.738 -0.086 0.000 1.399 27 Q HN 0.915 nan 8.270 nan 0.000 0.432 28 N N -0.359 118.232 118.700 -0.182 0.000 3.102 28 N HA 0.353 5.092 4.740 -0.000 0.000 0.299 28 N C 0.068 175.511 175.510 -0.112 0.000 1.482 28 N CA -0.753 52.190 53.050 -0.179 0.000 0.785 28 N CB 1.333 39.647 38.487 -0.288 0.000 1.680 28 N HN 0.181 nan 8.380 nan 0.000 0.594 29 E N 0.283 120.428 120.200 -0.092 0.000 2.048 29 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 29 E C 1.647 178.219 176.600 -0.046 0.000 1.021 29 E CA 2.266 58.634 56.400 -0.053 0.000 0.825 29 E CB -0.177 29.497 29.700 -0.043 0.000 0.756 29 E HN 0.516 nan 8.360 nan 0.000 0.454 30 Q N -0.460 119.304 119.800 -0.061 0.000 2.217 30 Q HA -0.113 4.226 4.340 -0.000 0.000 0.209 30 Q C 0.905 176.891 176.000 -0.022 0.000 0.988 30 Q CA 1.004 56.781 55.803 -0.043 0.000 0.878 30 Q CB -0.040 28.663 28.738 -0.058 0.000 0.909 30 Q HN 0.329 nan 8.270 nan 0.000 0.424 31 G N -0.490 108.289 108.800 -0.035 0.000 2.302 31 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.276 31 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.276 31 G C -1.176 173.754 174.900 0.050 0.000 1.316 31 G CA -0.395 44.715 45.100 0.017 0.000 0.988 31 G HN 0.245 nan 8.290 nan 0.000 0.479 32 S N -1.055 114.726 115.700 0.135 0.000 2.651 32 S HA 0.918 5.388 4.470 -0.000 0.000 0.291 32 S C 0.273 175.055 174.600 0.302 0.000 1.141 32 S CA 0.267 58.607 58.200 0.234 0.000 1.027 32 S CB 1.896 65.222 63.200 0.209 0.000 1.043 32 S HN 2.327 nan 8.310 nan 0.000 0.530 33 G N -0.151 108.772 108.800 0.206 0.000 2.696 33 G HA2 0.609 4.569 3.960 -0.000 0.000 0.295 33 G HA3 0.609 4.569 3.960 -0.000 0.000 0.295 33 G C -2.275 172.469 174.900 -0.261 0.000 1.398 33 G CA -0.701 44.332 45.100 -0.112 0.000 0.920 33 G HN 0.597 nan 8.290 nan 0.000 0.492 34 Y N 0.018 120.315 120.300 -0.005 0.000 2.346 34 Y HA 0.669 5.219 4.550 -0.000 0.000 0.332 34 Y C 0.278 176.162 175.900 -0.027 0.000 0.985 34 Y CA -0.536 57.608 58.100 0.073 0.000 1.112 34 Y CB 2.670 41.214 38.460 0.140 0.000 1.170 34 Y HN 0.845 nan 8.280 nan 0.000 0.447 35 A N 2.180 125.055 122.820 0.092 0.000 2.381 35 A HA 0.858 5.178 4.320 -0.000 0.000 0.299 35 A C -1.047 176.417 177.584 -0.200 0.000 1.049 35 A CA -0.647 51.353 52.037 -0.062 0.000 0.715 35 A CB 0.708 19.704 19.000 -0.006 0.000 1.222 35 A HN 0.825 nan 8.150 nan 0.000 0.428 36 A N 1.894 124.288 122.820 -0.710 0.000 2.363 36 A HA 0.506 4.826 4.320 -0.000 0.000 0.270 36 A C 0.048 177.488 177.584 -0.240 0.000 1.121 36 A CA -0.294 51.229 52.037 -0.858 0.000 0.800 36 A CB 0.196 18.172 19.000 -1.706 0.000 1.052 36 A HN 0.788 nan 8.150 nan 0.000 0.493 37 D N 2.425 122.783 120.400 -0.070 0.000 2.344 37 D HA 0.008 4.647 4.640 -0.000 0.000 0.253 37 D C 1.114 177.373 176.300 -0.068 0.000 1.255 37 D CA 0.122 54.163 54.000 0.069 0.000 0.894 37 D CB 0.763 41.616 40.800 0.088 0.000 1.067 37 D HN 0.748 nan 8.370 nan 0.000 0.492 38 Q N 4.993 124.806 119.800 0.023 0.000 1.948 38 Q HA -0.254 4.086 4.340 -0.000 0.000 0.205 38 Q C 1.869 177.920 176.000 0.085 0.000 0.992 38 Q CA 1.527 57.392 55.803 0.104 0.000 0.849 38 Q CB -0.018 28.874 28.738 0.257 0.000 0.918 38 Q HN 0.482 nan 8.270 nan 0.000 0.421 39 K N -0.086 120.378 120.400 0.107 0.000 2.107 39 K HA -0.250 4.069 4.320 -0.000 0.000 0.211 39 K C 2.276 178.933 176.600 0.095 0.000 1.049 39 K CA 2.085 58.433 56.287 0.103 0.000 0.927 39 K CB -0.325 32.231 32.500 0.093 0.000 0.714 39 K HN 0.450 nan 8.250 nan 0.000 0.452 40 S N -0.687 115.068 115.700 0.092 0.000 2.348 40 S HA -0.090 4.380 4.470 -0.000 0.000 0.219 40 S C 2.040 176.739 174.600 0.166 0.000 1.033 40 S CA 1.493 59.773 58.200 0.133 0.000 0.974 40 S CB -0.690 62.587 63.200 0.130 0.000 0.868 40 S HN 0.347 nan 8.310 nan 0.000 0.459 41 T N 2.123 116.685 114.554 0.012 0.000 2.635 41 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 41 T C 1.975 176.606 174.700 -0.115 0.000 1.040 41 T CA 2.064 63.977 62.100 -0.311 0.000 1.156 41 T CB -0.715 67.718 68.868 -0.724 0.000 0.863 41 T HN 0.540 nan 8.240 nan 0.000 0.430 42 Q N 1.577 121.381 119.800 0.007 0.000 2.112 42 Q HA -0.149 4.190 4.340 -0.000 0.000 0.206 42 Q C 2.171 178.265 176.000 0.157 0.000 0.987 42 Q CA 1.766 57.679 55.803 0.184 0.000 0.858 42 Q CB -0.654 28.232 28.738 0.246 0.000 0.905 42 Q HN 0.532 nan 8.270 nan 0.000 0.420 43 N N -0.725 118.062 118.700 0.144 0.000 2.104 43 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 43 N C 1.519 177.155 175.510 0.209 0.000 1.024 43 N CA 1.717 54.862 53.050 0.159 0.000 0.853 43 N CB -0.194 38.385 38.487 0.153 0.000 1.008 43 N HN 0.375 nan 8.380 nan 0.000 0.424 44 A N 1.507 124.468 122.820 0.236 0.000 1.902 44 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 44 A C 2.409 180.165 177.584 0.286 0.000 1.181 44 A CA 0.866 53.110 52.037 0.344 0.000 0.623 44 A CB -0.621 18.548 19.000 0.280 0.000 0.818 44 A HN 0.366 nan 8.150 nan 0.000 0.443 45 I N 0.047 120.731 120.570 0.190 0.000 2.208 45 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 45 I C 1.877 178.081 176.117 0.146 0.000 1.097 45 I CA 1.653 63.054 61.300 0.170 0.000 1.363 45 I CB -0.556 37.551 38.000 0.178 0.000 1.051 45 I HN 0.329 nan 8.210 nan 0.000 0.413 46 D N 0.880 121.363 120.400 0.139 0.000 2.117 46 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 46 D C 2.131 178.484 176.300 0.087 0.000 0.987 46 D CA 1.699 55.761 54.000 0.104 0.000 0.829 46 D CB -0.446 40.414 40.800 0.099 0.000 0.961 46 D HN 0.427 nan 8.370 nan 0.000 0.460 47 G N 1.465 110.334 108.800 0.115 0.000 2.414 47 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 47 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 47 G C 1.651 176.556 174.900 0.008 0.000 1.188 47 G CA 0.268 45.400 45.100 0.052 0.000 0.783 47 G HN 0.195 nan 8.290 nan 0.000 0.537 48 I N 2.267 122.882 120.570 0.076 0.000 2.493 48 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 48 I C 3.015 179.156 176.117 0.041 0.000 1.160 48 I CA 1.892 63.222 61.300 0.050 0.000 1.445 48 I CB -1.560 36.522 38.000 0.138 0.000 1.086 48 I HN 0.355 nan 8.210 nan 0.000 0.433 49 T N -2.010 112.576 114.554 0.055 0.000 2.942 49 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 49 T C 1.714 176.425 174.700 0.019 0.000 1.062 49 T CA 0.984 63.108 62.100 0.040 0.000 1.139 49 T CB -0.560 68.337 68.868 0.047 0.000 0.883 49 T HN 0.311 nan 8.240 nan 0.000 0.468 50 N N 1.167 119.875 118.700 0.013 0.000 2.223 50 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 50 N C 1.980 177.481 175.510 -0.016 0.000 1.016 50 N CA 1.052 54.101 53.050 -0.001 0.000 0.863 50 N CB -0.111 38.374 38.487 -0.003 0.000 0.983 50 N HN 0.521 nan 8.380 nan 0.000 0.429 51 K N 0.637 121.021 120.400 -0.027 0.000 2.007 51 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 51 K C 1.996 178.583 176.600 -0.022 0.000 1.047 51 K CA 0.757 57.019 56.287 -0.042 0.000 0.937 51 K CB -0.011 32.446 32.500 -0.071 0.000 0.718 51 K HN -0.086 nan 8.250 nan 0.000 0.438 52 V N 2.348 122.257 119.914 -0.008 0.000 2.392 52 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 52 V C 1.884 177.974 176.094 -0.005 0.000 1.059 52 V CA 1.902 64.201 62.300 -0.002 0.000 1.051 52 V CB -0.656 31.173 31.823 0.010 0.000 0.658 52 V HN 0.401 nan 8.190 nan 0.000 0.455 53 N N 0.079 118.776 118.700 -0.005 0.000 2.142 53 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 53 N C 2.115 177.617 175.510 -0.013 0.000 1.023 53 N CA 1.674 54.720 53.050 -0.008 0.000 0.852 53 N CB -0.502 37.982 38.487 -0.005 0.000 0.998 53 N HN 0.383 nan 8.380 nan 0.000 0.424 54 S N 0.307 115.999 115.700 -0.014 0.000 2.365 54 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 54 S C 2.194 176.787 174.600 -0.012 0.000 1.039 54 S CA 1.010 59.201 58.200 -0.015 0.000 1.033 54 S CB -0.475 62.714 63.200 -0.018 0.000 0.887 54 S HN 0.099 nan 8.310 nan 0.000 0.447 55 V N 1.601 121.508 119.914 -0.010 0.000 2.469 55 V HA -0.178 3.942 4.120 -0.000 0.000 0.251 55 V C 1.938 178.025 176.094 -0.011 0.000 1.064 55 V CA 1.572 63.869 62.300 -0.004 0.000 1.066 55 V CB -0.638 31.183 31.823 -0.003 0.000 0.667 55 V HN 0.441 nan 8.190 nan 0.000 0.461 56 I N -0.962 119.597 120.570 -0.018 0.000 2.385 56 I HA -0.053 4.117 4.170 -0.000 0.000 0.244 56 I C 2.585 178.679 176.117 -0.038 0.000 1.089 56 I CA 0.747 62.029 61.300 -0.030 0.000 1.410 56 I CB -0.356 37.628 38.000 -0.027 0.000 1.117 56 I HN 0.236 nan 8.210 nan 0.000 0.429 57 E N 1.349 121.531 120.200 -0.031 0.000 2.031 57 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 57 E C 1.996 178.572 176.600 -0.040 0.000 0.994 57 E CA 1.087 57.466 56.400 -0.035 0.000 0.800 57 E CB -0.430 29.255 29.700 -0.026 0.000 0.752 57 E HN 0.318 nan 8.360 nan 0.000 0.447 58 K N 0.483 120.867 120.400 -0.028 0.000 2.281 58 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 58 K C 1.943 178.525 176.600 -0.031 0.000 1.046 58 K CA 0.663 56.936 56.287 -0.023 0.000 0.938 58 K CB -0.398 32.099 32.500 -0.006 0.000 0.737 58 K HN 0.140 nan 8.250 nan 0.000 0.458 59 M N 1.905 121.478 119.600 -0.045 0.000 2.333 59 M HA -0.069 4.410 4.480 -0.000 0.000 0.264 59 M C -0.267 175.963 176.300 -0.115 0.000 1.107 59 M CA 1.402 56.653 55.300 -0.081 0.000 1.092 59 M CB -0.811 31.715 32.600 -0.123 0.000 1.212 59 M HN 0.013 nan 8.290 nan 0.000 0.462 60 N N 1.103 119.729 118.700 -0.123 0.000 2.990 60 N HA -0.171 4.569 4.740 -0.000 0.000 0.290 60 N C 0.278 175.686 175.510 -0.170 0.000 1.036 60 N CA 1.065 54.035 53.050 -0.133 0.000 0.874 60 N CB -1.206 37.224 38.487 -0.095 0.000 0.921 60 N HN 0.782 nan 8.380 nan 0.000 0.613 61 T N -4.256 110.154 114.554 -0.240 0.000 3.075 61 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 61 T C 0.792 175.121 174.700 -0.619 0.000 0.979 61 T CA -0.396 61.479 62.100 -0.376 0.000 1.033 61 T CB 0.423 69.115 68.868 -0.292 0.000 1.104 61 T HN 0.122 nan 8.240 nan 0.000 0.473 62 Q N 1.677 121.216 119.800 -0.436 0.000 2.475 62 Q HA 0.017 4.357 4.340 -0.000 0.000 0.375 62 Q C -0.992 174.779 176.000 -0.382 0.000 1.282 62 Q CA 1.032 56.623 55.803 -0.354 0.000 1.078 62 Q CB 0.068 28.727 28.738 -0.132 0.000 1.227 62 Q HN 0.520 nan 8.270 nan 0.000 0.444 63 F N -2.061 117.873 119.950 -0.027 0.000 2.613 63 F HA 0.310 4.837 4.527 -0.000 0.000 0.314 63 F C 0.173 175.965 175.800 -0.012 0.000 1.075 63 F CA -1.611 56.380 58.000 -0.015 0.000 0.945 63 F CB -0.107 38.890 39.000 -0.006 0.000 1.310 63 F HN 0.188 nan 8.300 nan 0.000 0.467 64 T N 1.959 116.635 114.554 0.204 0.000 2.750 64 T HA 0.466 4.816 4.350 -0.000 0.000 0.277 64 T C 0.160 174.903 174.700 0.072 0.000 0.996 64 T CA 0.840 63.000 62.100 0.100 0.000 1.195 64 T CB -0.565 68.338 68.868 0.058 0.000 0.963 64 T HN 0.945 nan 8.240 nan 0.000 0.516 65 A N 3.075 125.934 122.820 0.065 0.000 2.524 65 A HA 0.946 5.266 4.320 -0.000 0.000 0.289 65 A C 0.045 177.652 177.584 0.039 0.000 1.248 65 A CA -0.218 51.843 52.037 0.040 0.000 0.712 65 A CB 1.145 20.188 19.000 0.073 0.000 1.312 65 A HN 1.088 nan 8.150 nan 0.000 0.441 66 V N -4.402 115.536 119.914 0.041 0.000 6.177 66 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 66 V C 0.206 176.329 176.094 0.048 0.000 1.682 66 V CA 0.090 62.411 62.300 0.034 0.000 0.711 66 V CB 0.556 32.387 31.823 0.014 0.000 1.460 66 V HN 2.543 nan 8.190 nan 0.000 0.404 67 G N -0.337 108.482 108.800 0.032 0.000 2.411 67 G HA2 0.642 4.601 3.960 -0.000 0.000 0.295 67 G HA3 0.642 4.601 3.960 -0.000 0.000 0.295 67 G C -2.171 172.724 174.900 -0.007 0.000 1.542 67 G CA -0.565 44.557 45.100 0.036 0.000 0.814 67 G HN 0.755 nan 8.290 nan 0.000 0.557 68 K N -0.274 120.114 120.400 -0.019 0.000 2.444 68 K HA 0.674 4.993 4.320 -0.000 0.000 0.252 68 K C -0.774 175.669 176.600 -0.262 0.000 0.993 68 K CA -0.816 55.369 56.287 -0.170 0.000 0.847 68 K CB 2.105 34.480 32.500 -0.209 0.000 1.340 68 K HN 0.720 nan 8.250 nan 0.000 0.446 69 E N 1.716 121.615 120.200 -0.502 0.000 2.246 69 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 69 E C -1.096 175.153 176.600 -0.584 0.000 0.880 69 E CA -0.678 55.486 56.400 -0.393 0.000 0.762 69 E CB 1.281 30.880 29.700 -0.169 0.000 1.180 69 E HN 0.200 nan 8.360 nan 0.000 0.416 70 F N 1.328 121.278 119.950 -0.000 0.000 2.639 70 F HA 0.403 4.930 4.527 -0.000 0.000 0.339 70 F C 0.395 176.194 175.800 -0.001 0.000 1.071 70 F CA -1.025 56.974 58.000 -0.001 0.000 0.994 70 F CB 1.295 40.294 39.000 -0.003 0.000 1.341 70 F HN 0.576 nan 8.300 nan 0.000 0.498 71 N N -0.530 118.290 118.700 0.201 0.000 2.530 71 N HA 0.183 4.923 4.740 -0.000 0.000 0.283 71 N C 0.254 175.814 175.510 0.082 0.000 1.238 71 N CA -0.736 52.376 53.050 0.104 0.000 0.971 71 N CB 0.122 38.649 38.487 0.067 0.000 1.195 71 N HN 0.590 nan 8.380 nan 0.000 0.583 72 N N -0.306 118.424 118.700 0.050 0.000 2.430 72 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 72 N C 0.556 176.079 175.510 0.021 0.000 1.032 72 N CA 0.892 53.960 53.050 0.031 0.000 0.893 72 N CB -0.139 38.361 38.487 0.022 0.000 0.957 72 N HN 0.526 nan 8.380 nan 0.000 0.442 73 L N 0.134 121.373 121.223 0.026 0.000 2.700 73 L HA 0.223 4.563 4.340 -0.000 0.000 0.234 73 L C 0.472 177.349 176.870 0.012 0.000 1.156 73 L CA 0.132 54.981 54.840 0.015 0.000 0.946 73 L CB 0.182 42.250 42.059 0.016 0.000 1.216 73 L HN 0.027 nan 8.230 nan 0.000 0.493 74 E N -0.698 119.514 120.200 0.020 0.000 2.869 74 E HA 0.083 4.433 4.350 -0.000 0.000 0.207 74 E C 1.057 177.591 176.600 -0.109 0.000 0.986 74 E CA -0.239 56.155 56.400 -0.010 0.000 1.131 74 E CB 0.714 30.480 29.700 0.110 0.000 1.098 74 E HN 0.069 nan 8.360 nan 0.000 0.459 75 R N 1.143 121.596 120.500 -0.078 0.000 2.127 75 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 75 R C 1.866 178.074 176.300 -0.154 0.000 1.134 75 R CA 1.533 57.574 56.100 -0.098 0.000 0.975 75 R CB 0.031 30.299 30.300 -0.055 0.000 0.865 75 R HN 0.114 nan 8.270 nan 0.000 0.447 76 R N -0.494 119.919 120.500 -0.146 0.000 2.073 76 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 76 R C 1.997 178.160 176.300 -0.227 0.000 1.120 76 R CA 1.222 57.232 56.100 -0.150 0.000 0.967 76 R CB -0.285 29.953 30.300 -0.103 0.000 0.862 76 R HN 0.156 nan 8.270 nan 0.000 0.436 77 I N 1.166 121.540 120.570 -0.325 0.000 2.226 77 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 77 I C 2.347 177.998 176.117 -0.776 0.000 1.100 77 I CA 1.377 62.388 61.300 -0.482 0.000 1.374 77 I CB -1.171 36.510 38.000 -0.531 0.000 1.057 77 I HN 0.304 nan 8.210 nan 0.000 0.413 78 E N 1.290 120.916 120.200 -0.957 0.000 2.058 78 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 78 E C 1.890 178.305 176.600 -0.308 0.000 0.997 78 E CA 1.373 57.309 56.400 -0.774 0.000 0.801 78 E CB 0.088 29.565 29.700 -0.371 0.000 0.746 78 E HN 0.435 nan 8.360 nan 0.000 0.450 79 N N 0.710 119.272 118.700 -0.228 0.000 2.244 79 N HA -0.143 4.596 4.740 -0.000 0.000 0.183 79 N C 1.883 177.317 175.510 -0.127 0.000 1.016 79 N CA 0.538 53.508 53.050 -0.133 0.000 0.866 79 N CB -0.322 38.102 38.487 -0.106 0.000 0.980 79 N HN 0.194 nan 8.380 nan 0.000 0.430 80 L N 1.601 122.729 121.223 -0.157 0.000 2.083 80 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 80 L C 1.730 178.539 176.870 -0.102 0.000 1.083 80 L CA 1.639 56.405 54.840 -0.123 0.000 0.752 80 L CB -0.891 41.095 42.059 -0.122 0.000 0.899 80 L HN 0.077 nan 8.230 nan 0.000 0.433 81 N N -0.634 118.002 118.700 -0.106 0.000 2.244 81 N HA -0.187 4.553 4.740 -0.000 0.000 0.183 81 N C 1.769 177.270 175.510 -0.015 0.000 1.016 81 N CA 1.427 54.470 53.050 -0.012 0.000 0.866 81 N CB -0.025 38.536 38.487 0.123 0.000 0.980 81 N HN 0.388 nan 8.380 nan 0.000 0.430 82 K N 0.190 120.570 120.400 -0.034 0.000 2.076 82 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 82 K C 1.873 178.439 176.600 -0.056 0.000 1.051 82 K CA 0.786 57.058 56.287 -0.025 0.000 0.949 82 K CB -0.100 32.387 32.500 -0.021 0.000 0.726 82 K HN 0.150 nan 8.250 nan 0.000 0.443 83 K N 1.187 121.540 120.400 -0.078 0.000 2.113 83 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 83 K C 1.849 178.351 176.600 -0.164 0.000 1.047 83 K CA 1.228 57.455 56.287 -0.101 0.000 0.928 83 K CB 0.044 32.485 32.500 -0.097 0.000 0.716 83 K HN -0.076 nan 8.250 nan 0.000 0.446 84 V N 1.369 121.164 119.914 -0.198 0.000 2.323 84 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 84 V C 1.746 177.576 176.094 -0.439 0.000 1.041 84 V CA 1.955 64.021 62.300 -0.390 0.000 1.025 84 V CB -0.432 31.211 31.823 -0.300 0.000 0.656 84 V HN 0.379 nan 8.190 nan 0.000 0.451 85 D N 0.401 120.707 120.400 -0.156 0.000 2.106 85 D HA -0.180 4.459 4.640 -0.000 0.000 0.191 85 D C 1.915 178.234 176.300 0.031 0.000 0.997 85 D CA 1.708 55.709 54.000 0.002 0.000 0.834 85 D CB -0.370 40.462 40.800 0.054 0.000 0.956 85 D HN 0.420 nan 8.370 nan 0.000 0.448 86 D N -0.148 120.246 120.400 -0.009 0.000 2.178 86 D HA -0.057 4.582 4.640 -0.000 0.000 0.202 86 D C 2.135 178.446 176.300 0.018 0.000 0.974 86 D CA 1.080 55.094 54.000 0.023 0.000 0.841 86 D CB -0.570 40.229 40.800 -0.001 0.000 0.953 86 D HN 0.254 nan 8.370 nan 0.000 0.478 87 G N 0.870 109.625 108.800 -0.074 0.000 2.491 87 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 87 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 87 G C 1.382 176.327 174.900 0.074 0.000 1.180 87 G CA 0.427 45.478 45.100 -0.082 0.000 0.774 87 G HN 0.122 nan 8.290 nan 0.000 0.562 88 F N 0.638 120.630 119.950 0.070 0.000 2.095 88 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 88 F C 2.517 178.446 175.800 0.216 0.000 1.104 88 F CA 0.626 58.708 58.000 0.137 0.000 1.232 88 F CB -1.322 37.825 39.000 0.245 0.000 0.987 88 F HN 0.136 nan 8.300 nan 0.000 0.475 89 L N 0.596 122.050 121.223 0.386 0.000 2.013 89 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 89 L C 1.935 178.947 176.870 0.236 0.000 1.073 89 L CA 2.047 57.065 54.840 0.296 0.000 0.753 89 L CB -1.071 41.101 42.059 0.187 0.000 0.890 89 L HN -0.012 nan 8.230 nan 0.000 0.432 90 D N -0.326 120.169 120.400 0.158 0.000 2.117 90 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 90 D C 2.358 178.725 176.300 0.111 0.000 0.987 90 D CA 1.842 55.906 54.000 0.107 0.000 0.829 90 D CB -0.135 40.687 40.800 0.036 0.000 0.961 90 D HN 0.468 nan 8.370 nan 0.000 0.460 91 I N -0.494 120.116 120.570 0.067 0.000 2.163 91 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 91 I C 2.205 178.279 176.117 -0.072 0.000 1.081 91 I CA 1.010 62.275 61.300 -0.059 0.000 1.353 91 I CB -0.184 37.694 38.000 -0.204 0.000 1.054 91 I HN 0.075 nan 8.210 nan 0.000 0.407 92 W N 0.692 122.066 121.300 0.123 0.000 2.381 92 W HA -0.169 4.491 4.660 -0.000 0.000 0.301 92 W C 2.781 179.351 176.519 0.085 0.000 1.205 92 W CA 1.251 58.645 57.345 0.083 0.000 1.285 92 W CB -0.897 28.596 29.460 0.056 0.000 1.133 92 W HN -0.013 nan 8.180 nan 0.000 0.521 93 T N -0.350 114.396 114.554 0.320 0.000 2.652 93 T HA -0.326 4.024 4.350 -0.000 0.000 0.267 93 T C 1.376 176.194 174.700 0.197 0.000 1.039 93 T CA 1.739 63.973 62.100 0.223 0.000 1.153 93 T CB -0.898 68.082 68.868 0.187 0.000 0.863 93 T HN 0.122 nan 8.240 nan 0.000 0.428 94 Y N 2.607 122.949 120.300 0.070 0.000 2.145 94 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 94 Y C 2.293 178.213 175.900 0.035 0.000 1.145 94 Y CA 1.359 59.481 58.100 0.037 0.000 1.148 94 Y CB -0.381 38.085 38.460 0.010 0.000 0.981 94 Y HN 0.138 nan 8.280 nan 0.000 0.507 95 N N 0.034 118.796 118.700 0.103 0.000 2.135 95 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 95 N C 2.000 177.529 175.510 0.030 0.000 1.027 95 N CA 1.419 54.481 53.050 0.020 0.000 0.849 95 N CB -0.936 37.563 38.487 0.020 0.000 1.002 95 N HN 0.444 nan 8.380 nan 0.000 0.425 96 A N 0.934 123.827 122.820 0.122 0.000 1.940 96 A HA -0.170 4.149 4.320 -0.000 0.000 0.219 96 A C 2.217 179.817 177.584 0.026 0.000 1.176 96 A CA 1.623 53.723 52.037 0.106 0.000 0.631 96 A CB -0.532 18.558 19.000 0.149 0.000 0.814 96 A HN 0.284 nan 8.150 nan 0.000 0.446 97 E N -0.208 119.988 120.200 -0.006 0.000 2.006 97 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 97 E C 2.020 178.557 176.600 -0.106 0.000 0.993 97 E CA 1.000 57.370 56.400 -0.050 0.000 0.808 97 E CB -0.239 29.425 29.700 -0.059 0.000 0.764 97 E HN 0.490 nan 8.360 nan 0.000 0.449 98 L N 0.414 121.509 121.223 -0.213 0.000 2.013 98 L HA -0.220 4.119 4.340 -0.000 0.000 0.212 98 L C 2.565 179.368 176.870 -0.112 0.000 1.073 98 L CA 1.204 55.912 54.840 -0.219 0.000 0.753 98 L CB -0.746 41.100 42.059 -0.354 0.000 0.890 98 L HN 0.334 nan 8.230 nan 0.000 0.432 99 L N -0.373 120.804 121.223 -0.076 0.000 2.042 99 L HA -0.178 4.161 4.340 -0.000 0.000 0.210 99 L C 2.343 179.198 176.870 -0.025 0.000 1.076 99 L CA 1.706 56.526 54.840 -0.034 0.000 0.749 99 L CB -0.604 41.455 42.059 -0.000 0.000 0.893 99 L HN -0.074 nan 8.230 nan 0.000 0.432 100 V N -0.548 119.354 119.914 -0.021 0.000 2.323 100 V HA -0.257 3.863 4.120 -0.000 0.000 0.244 100 V C 2.607 178.692 176.094 -0.015 0.000 1.041 100 V CA 1.768 64.061 62.300 -0.012 0.000 1.025 100 V CB -0.413 31.407 31.823 -0.005 0.000 0.656 100 V HN 0.439 nan 8.190 nan 0.000 0.451 101 L N -0.829 120.378 121.223 -0.027 0.000 2.012 101 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 101 L C 2.471 179.328 176.870 -0.021 0.000 1.073 101 L CA 1.293 56.118 54.840 -0.025 0.000 0.748 101 L CB -0.564 41.471 42.059 -0.041 0.000 0.891 101 L HN 0.301 nan 8.230 nan 0.000 0.431 102 L N -0.458 120.747 121.223 -0.030 0.000 2.027 102 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 102 L C 2.375 179.235 176.870 -0.017 0.000 1.074 102 L CA 1.600 56.426 54.840 -0.025 0.000 0.745 102 L CB -1.172 40.867 42.059 -0.032 0.000 0.898 102 L HN 0.215 nan 8.230 nan 0.000 0.433 103 E N -0.441 119.748 120.200 -0.019 0.000 2.516 103 E HA -0.099 4.251 4.350 -0.000 0.000 0.199 103 E C 1.698 178.294 176.600 -0.006 0.000 1.069 103 E CA 0.295 56.684 56.400 -0.018 0.000 0.876 103 E CB -0.008 29.679 29.700 -0.021 0.000 0.843 103 E HN 0.330 nan 8.360 nan 0.000 0.530 104 N N 0.047 118.750 118.700 0.004 0.000 2.368 104 N HA -0.085 4.654 4.740 -0.000 0.000 0.178 104 N C 1.292 176.820 175.510 0.031 0.000 1.021 104 N CA 1.092 54.155 53.050 0.021 0.000 0.875 104 N CB -0.094 38.405 38.487 0.019 0.000 1.020 104 N HN 0.407 nan 8.380 nan 0.000 0.433 105 E N 0.588 120.800 120.200 0.020 0.000 2.265 105 E HA -0.095 4.254 4.350 -0.000 0.000 0.196 105 E C 1.649 178.270 176.600 0.035 0.000 0.996 105 E CA 0.828 57.244 56.400 0.027 0.000 0.832 105 E CB 0.046 29.755 29.700 0.015 0.000 0.756 105 E HN 0.113 nan 8.360 nan 0.000 0.491 106 R N 0.478 120.991 120.500 0.021 0.000 2.062 106 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 106 R C 2.383 178.707 176.300 0.040 0.000 1.128 106 R CA 1.797 57.907 56.100 0.016 0.000 0.960 106 R CB -0.785 29.501 30.300 -0.022 0.000 0.855 106 R HN 0.270 nan 8.270 nan 0.000 0.432 107 T N 2.407 116.979 114.554 0.030 0.000 2.720 107 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 107 T C 1.997 176.753 174.700 0.094 0.000 1.037 107 T CA 0.988 63.117 62.100 0.048 0.000 1.144 107 T CB -0.159 68.743 68.868 0.057 0.000 0.864 107 T HN 0.128 nan 8.240 nan 0.000 0.444 108 L N 0.811 122.112 121.223 0.130 0.000 2.093 108 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 108 L C 2.393 179.353 176.870 0.150 0.000 1.085 108 L CA 1.108 56.053 54.840 0.176 0.000 0.755 108 L CB -0.582 41.554 42.059 0.128 0.000 0.904 108 L HN 0.196 nan 8.230 nan 0.000 0.435 109 D N -0.151 120.317 120.400 0.114 0.000 2.144 109 D HA -0.199 4.440 4.640 -0.000 0.000 0.200 109 D C 1.895 178.260 176.300 0.108 0.000 0.978 109 D CA 0.980 55.041 54.000 0.101 0.000 0.833 109 D CB -0.200 40.649 40.800 0.082 0.000 0.961 109 D HN 0.167 nan 8.370 nan 0.000 0.470 110 F N 2.005 121.918 119.950 -0.062 0.000 2.120 110 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 110 F C 2.308 178.044 175.800 -0.107 0.000 1.095 110 F CA 1.608 59.537 58.000 -0.118 0.000 1.249 110 F CB -0.343 38.537 39.000 -0.200 0.000 0.995 110 F HN 0.047 nan 8.300 nan 0.000 0.480 111 H N -0.102 118.913 119.070 -0.091 0.000 2.326 111 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 111 H C 1.906 177.092 175.328 -0.238 0.000 1.081 111 H CA 1.924 57.886 56.048 -0.143 0.000 1.334 111 H CB -0.842 28.958 29.762 0.065 0.000 1.385 111 H HN 0.305 nan 8.280 nan 0.000 0.504 112 D N -0.060 120.369 120.400 0.049 0.000 2.178 112 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 112 D C 2.200 178.435 176.300 -0.108 0.000 0.980 112 D CA 1.384 55.426 54.000 0.071 0.000 0.842 112 D CB 0.042 40.982 40.800 0.235 0.000 0.948 112 D HN 0.162 nan 8.370 nan 0.000 0.472 113 S N 0.145 115.767 115.700 -0.130 0.000 2.387 113 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 113 S C 1.634 176.057 174.600 -0.294 0.000 1.026 113 S CA 0.526 58.641 58.200 -0.143 0.000 0.972 113 S CB -0.147 63.013 63.200 -0.066 0.000 0.814 113 S HN 0.276 nan 8.310 nan 0.000 0.477 114 N N 1.501 119.901 118.700 -0.500 0.000 2.166 114 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 114 N C 1.688 176.730 175.510 -0.780 0.000 1.019 114 N CA 0.830 53.478 53.050 -0.670 0.000 0.856 114 N CB -0.573 37.332 38.487 -0.970 0.000 0.993 114 N HN 0.219 nan 8.380 nan 0.000 0.426 115 V N 1.140 120.506 119.914 -0.914 0.000 2.427 115 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 115 V C 2.444 178.151 176.094 -0.644 0.000 1.051 115 V CA 1.289 63.032 62.300 -0.929 0.000 1.048 115 V CB -0.359 30.647 31.823 -1.362 0.000 0.666 115 V HN 0.180 nan 8.190 nan 0.000 0.456 116 R N 1.307 121.508 120.500 -0.499 0.000 2.115 116 R HA -0.089 4.250 4.340 -0.000 0.000 0.226 116 R C 1.925 178.197 176.300 -0.047 0.000 1.100 116 R CA 1.842 57.852 56.100 -0.151 0.000 0.980 116 R CB -0.855 29.441 30.300 -0.007 0.000 0.875 116 R HN 0.633 nan 8.270 nan 0.000 0.445 117 N N -0.549 118.073 118.700 -0.131 0.000 2.216 117 N HA -0.130 4.609 4.740 -0.000 0.000 0.183 117 N C 1.435 176.919 175.510 -0.044 0.000 1.017 117 N CA 0.915 53.924 53.050 -0.068 0.000 0.861 117 N CB -0.169 38.256 38.487 -0.104 0.000 0.986 117 N HN 0.229 nan 8.380 nan 0.000 0.428 118 L N -0.018 121.139 121.223 -0.111 0.000 2.046 118 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 118 L C 1.901 178.793 176.870 0.036 0.000 1.077 118 L CA 1.633 56.432 54.840 -0.069 0.000 0.747 118 L CB -1.395 40.561 42.059 -0.172 0.000 0.896 118 L HN 0.324 nan 8.230 nan 0.000 0.432 119 Y N 0.249 120.530 120.300 -0.031 0.000 2.165 119 Y HA -0.248 4.301 4.550 -0.000 0.000 0.286 119 Y C 2.419 178.412 175.900 0.155 0.000 1.155 119 Y CA 2.066 60.231 58.100 0.109 0.000 1.164 119 Y CB 0.051 38.547 38.460 0.058 0.000 0.978 119 Y HN 0.257 nan 8.280 nan 0.000 0.513 120 E N 0.491 120.811 120.200 0.201 0.000 2.150 120 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 120 E C 2.037 178.641 176.600 0.008 0.000 0.985 120 E CA 1.107 57.582 56.400 0.126 0.000 0.814 120 E CB -0.199 29.575 29.700 0.123 0.000 0.752 120 E HN 0.544 nan 8.360 nan 0.000 0.466 121 K N 0.306 120.705 120.400 -0.003 0.000 2.147 121 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 121 K C 2.119 178.665 176.600 -0.091 0.000 1.049 121 K CA 0.850 57.120 56.287 -0.028 0.000 0.936 121 K CB 0.094 32.594 32.500 -0.000 0.000 0.722 121 K HN -0.047 nan 8.250 nan 0.000 0.446 122 V N 1.420 121.242 119.914 -0.154 0.000 2.488 122 V HA -0.177 3.942 4.120 -0.000 0.000 0.246 122 V C 2.210 177.962 176.094 -0.571 0.000 1.046 122 V CA 1.365 63.464 62.300 -0.335 0.000 1.053 122 V CB -0.283 31.320 31.823 -0.367 0.000 0.679 122 V HN 0.285 nan 8.190 nan 0.000 0.458 123 K N 0.048 120.157 120.400 -0.485 0.000 2.211 123 K HA -0.208 4.112 4.320 -0.000 0.000 0.204 123 K C 2.380 178.844 176.600 -0.226 0.000 1.047 123 K CA 1.661 57.734 56.287 -0.357 0.000 0.935 123 K CB -0.195 32.289 32.500 -0.026 0.000 0.728 123 K HN 0.403 nan 8.250 nan 0.000 0.452 124 S N 0.229 115.829 115.700 -0.166 0.000 2.387 124 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 124 S C 1.758 176.289 174.600 -0.116 0.000 1.026 124 S CA 1.009 59.147 58.200 -0.105 0.000 0.972 124 S CB 0.000 63.163 63.200 -0.061 0.000 0.814 124 S HN 0.417 nan 8.310 nan 0.000 0.477 125 Q N 0.315 120.031 119.800 -0.140 0.000 2.033 125 Q HA 0.083 4.423 4.340 -0.000 0.000 0.196 125 Q C 2.303 178.277 176.000 -0.043 0.000 0.970 125 Q CA 1.140 56.913 55.803 -0.051 0.000 0.828 125 Q CB -0.272 28.443 28.738 -0.039 0.000 0.895 125 Q HN 0.471 nan 8.270 nan 0.000 0.440 126 L N 0.688 121.736 121.223 -0.292 0.000 2.027 126 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 126 L C 0.857 177.728 176.870 0.001 0.000 1.074 126 L CA 0.930 55.600 54.840 -0.283 0.000 0.745 126 L CB -0.662 41.020 42.059 -0.628 0.000 0.898 126 L HN 0.230 nan 8.230 nan 0.000 0.433 127 K N -0.800 119.533 120.400 -0.112 0.000 1.898 127 K HA -0.379 3.941 4.320 -0.000 0.000 0.256 127 K C 0.925 177.589 176.600 0.106 0.000 1.652 127 K CA 1.353 57.611 56.287 -0.049 0.000 0.589 127 K CB -1.199 31.164 32.500 -0.229 0.000 0.785 127 K HN 0.121 nan 8.250 nan 0.000 0.824 128 N N 0.927 119.743 118.700 0.193 0.000 2.182 128 N HA -0.258 4.481 4.740 -0.000 0.000 0.200 128 N C 1.085 176.818 175.510 0.373 0.000 0.989 128 N CA 1.814 55.037 53.050 0.289 0.000 0.907 128 N CB -0.318 38.402 38.487 0.388 0.000 1.048 128 N HN 0.280 nan 8.380 nan 0.000 0.494 129 N N -0.016 118.953 118.700 0.449 0.000 2.609 129 N HA 0.070 4.810 4.740 -0.000 0.000 0.190 129 N C -0.365 175.320 175.510 0.292 0.000 1.157 129 N CA 0.477 53.797 53.050 0.451 0.000 0.918 129 N CB 0.262 39.110 38.487 0.601 0.000 0.978 129 N HN 0.260 nan 8.380 nan 0.000 0.448 130 A N -0.437 122.470 122.820 0.145 0.000 2.593 130 A HA 0.590 4.910 4.320 -0.000 0.000 0.290 130 A C -0.980 176.555 177.584 -0.082 0.000 1.126 130 A CA -0.813 51.101 52.037 -0.206 0.000 0.695 130 A CB 1.690 20.329 19.000 -0.601 0.000 1.290 130 A HN 0.038 nan 8.150 nan 0.000 0.414 131 K N 1.048 121.273 120.400 -0.292 0.000 2.292 131 K HA 0.430 4.749 4.320 -0.000 0.000 0.257 131 K C -0.977 175.575 176.600 -0.080 0.000 0.940 131 K CA -0.276 55.923 56.287 -0.147 0.000 0.811 131 K CB 1.215 33.500 32.500 -0.358 0.000 1.120 131 K HN 0.713 nan 8.250 nan 0.000 0.428 132 E N 4.983 125.170 120.200 -0.023 0.000 2.257 132 E HA 0.085 4.434 4.350 -0.000 0.000 0.278 132 E C 0.459 176.990 176.600 -0.115 0.000 1.049 132 E CA -0.056 56.275 56.400 -0.116 0.000 0.876 132 E CB 0.615 30.293 29.700 -0.038 0.000 1.035 132 E HN 0.591 nan 8.360 nan 0.000 0.419 133 I N -0.145 120.332 120.570 -0.155 0.000 3.856 133 I HA 0.395 4.565 4.170 -0.000 0.000 0.330 133 I C 0.481 176.536 176.117 -0.104 0.000 1.546 133 I CA -0.356 60.879 61.300 -0.108 0.000 1.132 133 I CB 0.226 38.166 38.000 -0.100 0.000 1.157 133 I HN 0.573 nan 8.210 nan 0.000 0.440 134 G N 1.956 110.678 108.800 -0.130 0.000 2.746 134 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.685 134 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.685 134 G C -0.079 174.740 174.900 -0.134 0.000 1.350 134 G CA -0.327 44.694 45.100 -0.132 0.000 0.837 134 G HN 0.538 nan 8.290 nan 0.000 0.564 135 N N -0.937 117.678 118.700 -0.142 0.000 2.721 135 N HA -0.096 4.644 4.740 -0.000 0.000 0.249 135 N C 1.684 177.144 175.510 -0.083 0.000 1.072 135 N CA 2.861 55.845 53.050 -0.111 0.000 0.710 135 N CB -1.299 37.151 38.487 -0.063 0.000 0.993 135 N HN 2.643 nan 8.380 nan 0.000 0.547 136 G N -1.742 106.952 108.800 -0.177 0.000 2.258 136 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.274 136 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.274 136 G C 0.287 175.241 174.900 0.091 0.000 1.021 136 G CA 0.557 45.598 45.100 -0.098 0.000 0.798 136 G HN 0.649 nan 8.290 nan 0.000 0.507 137 C N -0.556 118.707 119.300 -0.061 0.000 2.411 137 C HA 0.801 5.261 4.460 -0.000 0.000 0.330 137 C C 0.127 174.900 174.990 -0.363 0.000 1.224 137 C CA -1.105 57.853 59.018 -0.100 0.000 1.770 137 C CB 0.701 28.412 27.740 -0.048 0.000 2.297 137 C HN 0.317 nan 8.230 nan 0.000 0.507 138 F N 1.212 121.106 119.950 -0.093 0.000 2.436 138 F HA 0.432 4.959 4.527 -0.000 0.000 0.340 138 F C 0.454 176.046 175.800 -0.347 0.000 1.113 138 F CA -0.435 57.395 58.000 -0.283 0.000 1.022 138 F CB 0.884 39.591 39.000 -0.488 0.000 1.128 138 F HN 0.565 nan 8.300 nan 0.000 0.466 139 E N 3.355 123.429 120.200 -0.209 0.000 2.146 139 E HA 0.323 4.672 4.350 -0.000 0.000 0.282 139 E C -1.146 175.186 176.600 -0.448 0.000 0.989 139 E CA -0.608 55.644 56.400 -0.247 0.000 0.799 139 E CB 0.737 30.304 29.700 -0.221 0.000 1.088 139 E HN 0.387 nan 8.360 nan 0.000 0.397 140 F N 2.868 122.641 119.950 -0.296 0.000 2.471 140 F HA 0.074 4.601 4.527 -0.000 0.000 0.353 140 F C 0.546 176.129 175.800 -0.361 0.000 1.113 140 F CA -0.026 57.735 58.000 -0.400 0.000 1.262 140 F CB 0.439 39.128 39.000 -0.519 0.000 1.146 140 F HN 0.607 nan 8.300 nan 0.000 0.578 141 Y N 0.536 120.831 120.300 -0.008 0.000 2.493 141 Y HA 0.111 4.661 4.550 -0.000 0.000 0.275 141 Y C 0.113 176.091 175.900 0.130 0.000 1.183 141 Y CA -0.281 57.853 58.100 0.056 0.000 1.258 141 Y CB -1.058 37.450 38.460 0.080 0.000 1.108 141 Y HN 0.538 nan 8.280 nan 0.000 0.521 142 H N -3.335 115.905 119.070 0.283 0.000 3.008 142 H HA 0.474 5.030 4.556 -0.000 0.000 0.354 142 H C -1.046 174.322 175.328 0.067 0.000 1.252 142 H CA -1.905 54.252 56.048 0.182 0.000 1.117 142 H CB 0.704 30.596 29.762 0.215 0.000 1.857 142 H HN -0.214 nan 8.280 nan 0.000 0.547 143 K N 1.136 121.720 120.400 0.307 0.000 2.363 143 K HA 0.240 4.560 4.320 -0.000 0.000 0.289 143 K C -0.899 175.777 176.600 0.126 0.000 1.063 143 K CA -0.220 56.147 56.287 0.133 0.000 0.967 143 K CB 0.113 32.663 32.500 0.083 0.000 0.987 143 K HN 0.513 nan 8.250 nan 0.000 0.473 144 c N 6.146 124.647 118.600 -0.164 0.000 2.203 144 c HA 0.159 4.728 4.570 -0.000 0.000 0.325 144 c C -0.073 173.832 174.090 -0.308 0.000 1.156 144 c CA -0.982 55.129 56.329 -0.364 0.000 1.597 144 c CB -1.124 40.726 42.510 -1.099 0.000 2.148 144 c HN 0.826 nan 8.230 nan 0.000 0.472 145 D N 3.374 123.665 120.400 -0.181 0.000 2.329 145 D HA 0.090 4.730 4.640 -0.000 0.000 0.246 145 D C 0.827 177.029 176.300 -0.164 0.000 1.111 145 D CA -0.234 53.674 54.000 -0.154 0.000 0.941 145 D CB 0.594 41.348 40.800 -0.076 0.000 1.169 145 D HN 0.403 nan 8.370 nan 0.000 0.441 146 D N 0.821 121.129 120.400 -0.152 0.000 2.248 146 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 146 D C 1.871 178.144 176.300 -0.046 0.000 1.013 146 D CA 2.717 56.658 54.000 -0.099 0.000 0.883 146 D CB -0.485 40.289 40.800 -0.042 0.000 0.915 146 D HN 0.616 nan 8.370 nan 0.000 0.448 147 A N 0.136 122.935 122.820 -0.036 0.000 1.877 147 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 147 A C 2.546 180.127 177.584 -0.005 0.000 1.186 147 A CA 1.754 53.784 52.037 -0.011 0.000 0.620 147 A CB -1.225 17.773 19.000 -0.002 0.000 0.822 147 A HN 0.487 nan 8.150 nan 0.000 0.443 148 c N -0.617 117.970 118.600 -0.021 0.000 2.413 148 c HA -0.127 4.442 4.570 -0.000 0.000 0.276 148 c C 2.693 176.764 174.090 -0.031 0.000 1.248 148 c CA 1.699 58.018 56.329 -0.017 0.000 1.742 148 c CB -1.143 41.300 42.510 -0.110 0.000 2.017 148 c HN 0.571 nan 8.230 nan 0.000 0.481 149 M N 0.472 120.011 119.600 -0.101 0.000 2.117 149 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 149 M C 2.068 178.341 176.300 -0.044 0.000 1.065 149 M CA 1.852 57.105 55.300 -0.078 0.000 1.114 149 M CB -1.624 30.958 32.600 -0.031 0.000 1.361 149 M HN 0.589 nan 8.290 nan 0.000 0.408 150 E N 0.342 120.529 120.200 -0.023 0.000 2.077 150 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 150 E C 1.940 178.527 176.600 -0.023 0.000 0.989 150 E CA 1.819 58.200 56.400 -0.031 0.000 0.800 150 E CB 0.139 29.836 29.700 -0.004 0.000 0.746 150 E HN 0.560 nan 8.360 nan 0.000 0.452 151 S N -0.548 115.165 115.700 0.022 0.000 2.419 151 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 151 S C 1.979 176.632 174.600 0.089 0.000 1.016 151 S CA 1.088 59.327 58.200 0.065 0.000 0.974 151 S CB -0.282 62.978 63.200 0.101 0.000 0.786 151 S HN 0.106 nan 8.310 nan 0.000 0.492 152 V N 2.261 122.207 119.914 0.055 0.000 2.255 152 V HA -0.046 4.074 4.120 -0.000 0.000 0.243 152 V C 2.792 178.822 176.094 -0.105 0.000 1.038 152 V CA 1.723 64.019 62.300 -0.006 0.000 1.008 152 V CB -0.789 30.999 31.823 -0.059 0.000 0.645 152 V HN 0.416 nan 8.190 nan 0.000 0.449 153 R N 1.614 121.946 120.500 -0.281 0.000 2.249 153 R HA -0.114 4.225 4.340 -0.000 0.000 0.230 153 R C 1.370 177.613 176.300 -0.095 0.000 1.121 153 R CA 1.403 57.213 56.100 -0.483 0.000 0.997 153 R CB -0.304 29.602 30.300 -0.656 0.000 0.867 153 R HN 0.733 nan 8.270 nan 0.000 0.465 154 N N -1.101 117.581 118.700 -0.030 0.000 2.291 154 N HA 0.013 4.753 4.740 -0.000 0.000 0.244 154 N C 0.443 175.981 175.510 0.046 0.000 1.216 154 N CA 0.590 53.657 53.050 0.029 0.000 0.879 154 N CB 1.065 39.566 38.487 0.024 0.000 1.167 154 N HN 0.138 nan 8.380 nan 0.000 0.515 155 G N 0.711 109.541 108.800 0.050 0.000 2.160 155 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 155 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 155 G C 0.474 175.419 174.900 0.076 0.000 1.008 155 G CA 0.926 46.063 45.100 0.062 0.000 0.724 155 G HN 0.717 nan 8.290 nan 0.000 0.514 156 T N -3.271 111.336 114.554 0.089 0.000 3.182 156 T HA 0.408 4.758 4.350 -0.000 0.000 0.277 156 T C 0.601 175.382 174.700 0.135 0.000 1.013 156 T CA -0.092 62.063 62.100 0.092 0.000 0.900 156 T CB 0.222 69.124 68.868 0.058 0.000 1.098 156 T HN 0.773 nan 8.240 nan 0.000 0.543 157 Y N 3.035 123.366 120.300 0.052 0.000 2.805 157 Y HA 0.243 4.793 4.550 -0.000 0.000 0.331 157 Y C 0.122 176.106 175.900 0.140 0.000 1.241 157 Y CA -0.404 57.753 58.100 0.096 0.000 1.546 157 Y CB 0.304 38.818 38.460 0.091 0.000 1.248 157 Y HN 0.157 nan 8.280 nan 0.000 0.559 158 D N 5.910 126.108 120.400 -0.336 0.000 2.411 158 D HA -0.003 4.637 4.640 -0.000 0.000 0.225 158 D C 0.391 176.490 176.300 -0.334 0.000 1.156 158 D CA -0.146 53.719 54.000 -0.225 0.000 0.874 158 D CB -0.026 40.671 40.800 -0.172 0.000 1.034 158 D HN 0.658 nan 8.370 nan 0.000 0.502 159 Y N 5.886 126.100 120.300 -0.143 0.000 2.089 159 Y HA -0.035 4.514 4.550 -0.000 0.000 0.282 159 Y C -1.148 174.774 175.900 0.037 0.000 1.139 159 Y CA 1.461 59.608 58.100 0.079 0.000 1.123 159 Y CB -1.136 37.441 38.460 0.195 0.000 0.980 159 Y HN 0.365 nan 8.280 nan 0.000 0.493 160 P HA -0.227 nan 4.420 nan 0.000 0.216 160 P C 1.316 178.450 177.300 -0.276 0.000 1.150 160 P CA 2.469 65.456 63.100 -0.190 0.000 0.843 160 P CB -0.195 31.480 31.700 -0.041 0.000 0.787 161 K N -0.772 119.434 120.400 -0.324 0.000 2.059 161 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 161 K C 1.246 177.442 176.600 -0.674 0.000 1.050 161 K CA 1.795 57.754 56.287 -0.547 0.000 0.927 161 K CB -0.434 31.596 32.500 -0.783 0.000 0.714 161 K HN 0.185 nan 8.250 nan 0.000 0.447 162 Y N 0.263 120.364 120.300 -0.332 0.000 2.458 162 Y HA 0.100 4.650 4.550 -0.000 0.000 0.256 162 Y C 2.252 178.042 175.900 -0.183 0.000 1.159 162 Y CA 0.221 58.150 58.100 -0.285 0.000 1.261 162 Y CB 0.218 38.395 38.460 -0.471 0.000 1.119 162 Y HN 0.157 nan 8.280 nan 0.000 0.524 163 S N 0.610 116.173 115.700 -0.228 0.000 2.359 163 S HA -0.290 4.179 4.470 -0.000 0.000 0.223 163 S C 1.942 176.477 174.600 -0.108 0.000 1.039 163 S CA 1.624 59.638 58.200 -0.310 0.000 1.042 163 S CB -0.544 62.349 63.200 -0.512 0.000 0.915 163 S HN 0.573 nan 8.310 nan 0.000 0.439 164 E N 2.451 122.592 120.200 -0.099 0.000 2.038 164 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 164 E C 1.981 178.575 176.600 -0.010 0.000 1.000 164 E CA 1.789 58.158 56.400 -0.052 0.000 0.803 164 E CB -1.021 28.641 29.700 -0.064 0.000 0.750 164 E HN 0.766 nan 8.360 nan 0.000 0.448 165 E N 0.799 121.007 120.200 0.012 0.000 2.023 165 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 165 E C 2.182 178.849 176.600 0.112 0.000 1.003 165 E CA 1.787 58.229 56.400 0.069 0.000 0.809 165 E CB -0.013 29.755 29.700 0.113 0.000 0.755 165 E HN 0.280 nan 8.360 nan 0.000 0.449 166 S N 0.767 116.570 115.700 0.171 0.000 2.374 166 S HA -0.224 4.245 4.470 -0.000 0.000 0.227 166 S C 1.808 176.420 174.600 0.021 0.000 1.037 166 S CA 1.541 59.857 58.200 0.193 0.000 1.024 166 S CB -0.296 63.080 63.200 0.293 0.000 0.861 166 S HN 0.258 nan 8.310 nan 0.000 0.456 167 K N 1.204 121.604 120.400 -0.001 0.000 2.001 167 K HA -0.140 4.180 4.320 -0.000 0.000 0.214 167 K C 2.027 178.592 176.600 -0.058 0.000 1.050 167 K CA 1.437 57.697 56.287 -0.044 0.000 0.934 167 K CB -0.403 32.082 32.500 -0.026 0.000 0.718 167 K HN 0.270 nan 8.250 nan 0.000 0.443 168 L N 1.079 122.290 121.223 -0.020 0.000 1.956 168 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 168 L C 2.316 179.176 176.870 -0.018 0.000 1.073 168 L CA 1.642 56.475 54.840 -0.012 0.000 0.762 168 L CB -0.979 41.086 42.059 0.009 0.000 0.889 168 L HN 0.355 nan 8.230 nan 0.000 0.433 169 N N -0.256 118.453 118.700 0.013 0.000 2.137 169 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 169 N C 1.912 177.396 175.510 -0.043 0.000 1.017 169 N CA 1.309 54.385 53.050 0.043 0.000 0.859 169 N CB -0.366 38.211 38.487 0.150 0.000 1.002 169 N HN 0.364 nan 8.380 nan 0.000 0.428 170 R N 1.490 121.831 120.500 -0.265 0.000 2.062 170 R HA -0.036 4.303 4.340 -0.000 0.000 0.226 170 R C 1.658 177.807 176.300 -0.251 0.000 1.125 170 R CA 0.918 56.669 56.100 -0.581 0.000 0.966 170 R CB 0.043 29.734 30.300 -1.015 0.000 0.861 170 R HN 0.273 nan 8.270 nan 0.000 0.433 171 E N 0.578 120.683 120.200 -0.159 0.000 2.086 171 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 171 E C 0.242 176.816 176.600 -0.044 0.000 1.012 171 E CA 1.775 58.128 56.400 -0.079 0.000 0.812 171 E CB -0.089 29.581 29.700 -0.049 0.000 0.743 171 E HN 0.532 nan 8.360 nan 0.000 0.453 172 E N -0.413 119.769 120.200 -0.030 0.000 3.269 172 E HA 0.247 4.597 4.350 -0.000 0.000 0.221 172 E C 0.193 176.805 176.600 0.020 0.000 1.113 172 E CA -0.008 56.391 56.400 -0.002 0.000 1.385 172 E CB 0.609 30.311 29.700 0.003 0.000 1.345 172 E HN 0.077 nan 8.360 nan 0.000 0.435 173 I N -0.564 120.024 120.570 0.030 0.000 3.903 173 I HA 0.137 4.307 4.170 -0.000 0.000 0.270 173 I C -0.591 175.580 176.117 0.090 0.000 1.104 173 I CA 0.279 61.627 61.300 0.081 0.000 1.349 173 I CB 0.494 38.591 38.000 0.161 0.000 1.793 173 I HN 0.160 nan 8.210 nan 0.000 0.407 174 D N 1.994 122.450 120.400 0.092 0.000 2.461 174 D HA 0.527 5.167 4.640 -0.000 0.000 0.240 174 D C 0.379 176.696 176.300 0.028 0.000 1.094 174 D CA 0.635 54.688 54.000 0.088 0.000 0.868 174 D CB 1.459 42.370 40.800 0.185 0.000 1.062 174 D HN 0.469 nan 8.370 nan 0.000 0.530 175 G N 0.000 108.814 108.800 0.024 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 175 G CA 0.000 45.107 45.100 0.012 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925