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 3en8_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXREEKIREA LNAHWQASAA GDFDAEHDIY DDDAICDYPQ SGERILGRXN DATA SEQUENCE LQALRSHHPG KPAGFEVRRI QGEGNLWITE YSISYNGRPA YTVSIXEFRN DATA SEQUENCE GKVVHETQYF SDPFEAPGWR SQWVQQIG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 0 G C 0.000 174.905 174.900 0.009 0.000 0.946 0 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 E N 1.048 121.285 120.200 0.062 0.000 2.077 3 E HA -0.160 4.186 4.350 -0.006 0.000 0.193 3 E C 1.190 177.829 176.600 0.065 0.000 0.989 3 E CA 1.278 57.789 56.400 0.186 0.000 0.800 3 E CB 0.129 30.001 29.700 0.287 0.000 0.746 3 E HN 0.249 nan 8.360 nan 0.000 0.452 4 E N 0.817 121.037 120.200 0.034 0.000 2.150 4 E HA -0.156 4.190 4.350 -0.006 0.000 0.193 4 E C 1.829 178.375 176.600 -0.091 0.000 0.985 4 E CA 0.891 57.287 56.400 -0.006 0.000 0.814 4 E CB -0.001 29.705 29.700 0.009 0.000 0.752 4 E HN 0.213 nan 8.360 nan 0.000 0.466 5 K N 0.313 120.647 120.400 -0.110 0.000 2.057 5 K HA -0.036 4.280 4.320 -0.006 0.000 0.206 5 K C 2.279 178.718 176.600 -0.268 0.000 1.050 5 K CA 0.795 56.993 56.287 -0.148 0.000 0.935 5 K CB -0.075 32.360 32.500 -0.109 0.000 0.715 5 K HN 0.082 nan 8.250 nan 0.000 0.439 6 I N 0.575 120.886 120.570 -0.432 0.000 2.179 6 I HA -0.290 3.876 4.170 -0.006 0.000 0.242 6 I C 2.657 178.293 176.117 -0.803 0.000 1.088 6 I CA 1.130 61.936 61.300 -0.824 0.000 1.357 6 I CB -0.214 36.919 38.000 -1.444 0.000 1.051 6 I HN 0.157 nan 8.210 nan 0.000 0.409 7 R N 1.047 121.140 120.500 -0.679 0.000 2.091 7 R HA -0.247 4.089 4.340 -0.006 0.000 0.238 7 R C 2.256 178.439 176.300 -0.195 0.000 1.136 7 R CA 1.907 57.775 56.100 -0.386 0.000 0.959 7 R CB -0.228 30.024 30.300 -0.080 0.000 0.856 7 R HN 0.375 nan 8.270 nan 0.000 0.437 8 E N -0.227 119.873 120.200 -0.167 0.000 2.058 8 E HA -0.236 4.111 4.350 -0.006 0.000 0.194 8 E C 1.740 178.265 176.600 -0.125 0.000 0.997 8 E CA 1.429 57.764 56.400 -0.108 0.000 0.801 8 E CB -0.136 29.508 29.700 -0.093 0.000 0.746 8 E HN 0.495 nan 8.360 nan 0.000 0.450 9 A N 0.842 123.550 122.820 -0.186 0.000 1.902 9 A HA -0.137 4.179 4.320 -0.006 0.000 0.217 9 A C 2.205 179.672 177.584 -0.194 0.000 1.181 9 A CA 1.074 53.004 52.037 -0.178 0.000 0.623 9 A CB -0.582 18.304 19.000 -0.191 0.000 0.818 9 A HN 0.310 nan 8.150 nan 0.000 0.443 10 L N -0.334 120.754 121.223 -0.225 0.000 2.056 10 L HA -0.192 4.145 4.340 -0.006 0.000 0.207 10 L C 2.301 179.129 176.870 -0.069 0.000 1.078 10 L CA 1.131 55.854 54.840 -0.196 0.000 0.749 10 L CB -0.609 41.410 42.059 -0.067 0.000 0.901 10 L HN 0.353 nan 8.230 nan 0.000 0.433 11 N N 0.339 119.059 118.700 0.032 0.000 2.104 11 N HA -0.184 4.553 4.740 -0.006 0.000 0.190 11 N C 1.802 177.331 175.510 0.030 0.000 1.024 11 N CA 1.652 54.768 53.050 0.111 0.000 0.853 11 N CB -0.309 38.216 38.487 0.064 0.000 1.008 11 N HN 0.339 nan 8.380 nan 0.000 0.424 12 A N 0.020 122.808 122.820 -0.053 0.000 1.929 12 A HA -0.142 4.174 4.320 -0.006 0.000 0.216 12 A C 2.055 179.548 177.584 -0.153 0.000 1.176 12 A CA 1.538 53.522 52.037 -0.087 0.000 0.628 12 A CB -0.827 18.121 19.000 -0.087 0.000 0.816 12 A HN 0.443 nan 8.150 nan 0.000 0.444 13 H N -1.656 117.208 119.070 -0.344 0.000 2.319 13 H HA -0.216 4.337 4.556 -0.004 0.000 0.299 13 H C 1.769 176.779 175.328 -0.530 0.000 1.092 13 H CA 2.423 58.142 56.048 -0.548 0.000 1.302 13 H CB -0.345 28.888 29.762 -0.882 0.000 1.373 13 H HN 0.687 nan 8.280 nan 0.000 0.497 14 W N 0.283 121.472 121.300 -0.184 0.000 2.476 14 W HA -0.057 4.602 4.660 -0.002 0.000 0.281 14 W C 2.460 178.672 176.519 -0.512 0.000 1.230 14 W CA 0.064 57.212 57.345 -0.327 0.000 1.287 14 W CB 0.159 29.619 29.460 0.000 0.000 1.108 14 W HN 0.211 nan 8.180 nan 0.000 0.567 15 Q N 0.464 120.195 119.800 -0.114 0.000 2.084 15 Q HA -0.165 4.172 4.340 -0.006 0.000 0.202 15 Q C 2.365 178.201 176.000 -0.274 0.000 0.978 15 Q CA 1.806 57.505 55.803 -0.173 0.000 0.844 15 Q CB -0.981 27.703 28.738 -0.091 0.000 0.898 15 Q HN 0.365 nan 8.270 nan 0.000 0.426 16 A N 0.561 123.204 122.820 -0.296 0.000 1.930 16 A HA -0.138 4.178 4.320 -0.006 0.000 0.217 16 A C 2.456 179.809 177.584 -0.384 0.000 1.175 16 A CA 1.703 53.556 52.037 -0.306 0.000 0.627 16 A CB -0.413 18.420 19.000 -0.278 0.000 0.815 16 A HN 0.333 nan 8.150 nan 0.000 0.443 17 S N 0.284 115.692 115.700 -0.487 0.000 2.348 17 S HA -0.081 4.385 4.470 -0.006 0.000 0.221 17 S C 2.328 176.630 174.600 -0.496 0.000 1.033 17 S CA 1.285 59.218 58.200 -0.444 0.000 1.010 17 S CB -0.608 62.354 63.200 -0.397 0.000 0.891 17 S HN 0.820 nan 8.310 nan 0.000 0.442 18 A N 1.346 123.700 122.820 -0.776 0.000 1.978 18 A HA 0.116 4.433 4.320 -0.006 0.000 0.220 18 A C 2.231 179.649 177.584 -0.277 0.000 1.170 18 A CA 1.706 53.412 52.037 -0.552 0.000 0.636 18 A CB -0.833 17.872 19.000 -0.492 0.000 0.810 18 A HN 0.541 nan 8.150 nan 0.000 0.448 19 A N -2.084 120.564 122.820 -0.287 0.000 2.132 19 A HA 0.409 4.725 4.320 -0.006 0.000 0.213 19 A C 1.866 179.288 177.584 -0.270 0.000 1.154 19 A CA 1.234 53.138 52.037 -0.221 0.000 0.753 19 A CB -0.790 18.093 19.000 -0.195 0.000 0.826 19 A HN 1.904 nan 8.150 nan 0.000 0.469 20 G N -0.086 108.482 108.800 -0.385 0.000 2.147 20 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.244 20 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.244 20 G C -0.065 174.290 174.900 -0.908 0.000 1.005 20 G CA 0.382 45.075 45.100 -0.678 0.000 0.713 20 G HN 0.535 nan 8.290 nan 0.000 0.515 21 D N -0.004 120.072 120.400 -0.541 0.000 2.470 21 D HA 0.398 5.035 4.640 -0.006 0.000 0.226 21 D C 1.335 177.490 176.300 -0.241 0.000 1.196 21 D CA -0.795 53.003 54.000 -0.336 0.000 0.979 21 D CB -0.459 40.227 40.800 -0.191 0.000 1.059 21 D HN 0.147 nan 8.370 nan 0.000 0.515 22 F N 0.937 120.928 119.950 0.068 0.000 2.293 22 F HA -0.068 4.455 4.527 -0.007 0.000 0.300 22 F C 2.047 177.988 175.800 0.235 0.000 1.086 22 F CA 0.394 58.497 58.000 0.171 0.000 1.375 22 F CB -0.060 39.018 39.000 0.131 0.000 1.045 22 F HN 0.240 nan 8.300 nan 0.000 0.516 23 D N 0.261 120.817 120.400 0.259 0.000 2.084 23 D HA -0.107 4.529 4.640 -0.006 0.000 0.196 23 D C 2.416 178.807 176.300 0.151 0.000 0.985 23 D CA 1.522 55.634 54.000 0.188 0.000 0.826 23 D CB -0.608 40.256 40.800 0.107 0.000 0.978 23 D HN 0.190 nan 8.370 nan 0.000 0.456 24 A N 0.758 123.615 122.820 0.061 0.000 1.933 24 A HA -0.191 4.125 4.320 -0.006 0.000 0.218 24 A C 2.045 179.614 177.584 -0.025 0.000 1.175 24 A CA 1.599 53.635 52.037 -0.003 0.000 0.628 24 A CB -0.583 18.379 19.000 -0.063 0.000 0.814 24 A HN 0.266 nan 8.150 nan 0.000 0.444 25 E N -1.213 118.966 120.200 -0.035 0.000 2.268 25 E HA -0.211 4.136 4.350 -0.006 0.000 0.195 25 E C 0.789 177.289 176.600 -0.168 0.000 0.995 25 E CA 1.063 57.335 56.400 -0.213 0.000 0.836 25 E CB -0.053 29.508 29.700 -0.231 0.000 0.763 25 E HN 0.839 nan 8.360 nan 0.000 0.491 26 H N -1.060 118.145 119.070 0.226 0.000 2.672 26 H HA 0.128 4.678 4.556 -0.009 0.000 0.277 26 H C 0.475 175.957 175.328 0.257 0.000 1.074 26 H CA -0.050 56.228 56.048 0.384 0.000 1.173 26 H CB 0.649 30.582 29.762 0.286 0.000 1.558 26 H HN 0.076 nan 8.280 nan 0.000 0.539 27 D N 0.365 120.859 120.400 0.156 0.000 2.312 27 D HA -0.081 4.555 4.640 -0.006 0.000 0.211 27 D C 1.854 178.138 176.300 -0.026 0.000 0.964 27 D CA 0.548 54.589 54.000 0.067 0.000 0.877 27 D CB 0.260 41.073 40.800 0.022 0.000 0.924 27 D HN 0.454 nan 8.370 nan 0.000 0.515 28 I N -0.154 120.314 120.570 -0.170 0.000 3.111 28 I HA -0.136 4.030 4.170 -0.006 0.000 0.272 28 I C -0.201 175.639 176.117 -0.462 0.000 1.268 28 I CA 0.336 61.408 61.300 -0.379 0.000 1.467 28 I CB 0.168 37.787 38.000 -0.635 0.000 1.087 28 I HN -0.167 nan 8.210 nan 0.000 0.467 29 Y N 0.770 121.005 120.300 -0.109 0.000 2.310 29 Y HA 0.222 4.763 4.550 -0.015 0.000 0.326 29 Y C 0.410 176.269 175.900 -0.068 0.000 1.151 29 Y CA -0.908 57.127 58.100 -0.109 0.000 1.195 29 Y CB 0.384 38.823 38.460 -0.035 0.000 1.210 29 Y HN 0.001 nan 8.280 nan 0.000 0.483 30 D N 1.687 122.136 120.400 0.081 0.000 2.419 30 D HA -0.110 4.527 4.640 -0.006 0.000 0.236 30 D C 1.013 177.359 176.300 0.076 0.000 1.165 30 D CA 0.197 54.231 54.000 0.057 0.000 0.882 30 D CB 0.757 41.574 40.800 0.028 0.000 1.201 30 D HN 0.696 nan 8.370 nan 0.000 0.443 31 D N 1.786 122.212 120.400 0.043 0.000 2.149 31 D HA -0.227 4.410 4.640 -0.006 0.000 0.198 31 D C 0.219 176.522 176.300 0.004 0.000 0.990 31 D CA 1.290 55.306 54.000 0.026 0.000 0.839 31 D CB -0.130 40.679 40.800 0.014 0.000 0.948 31 D HN 0.440 nan 8.370 nan 0.000 0.460 32 D N 0.687 121.087 120.400 0.000 0.000 2.388 32 D HA 0.283 4.919 4.640 -0.006 0.000 0.221 32 D C 0.298 176.581 176.300 -0.029 0.000 1.133 32 D CA -0.113 53.874 54.000 -0.021 0.000 0.831 32 D CB 0.351 41.140 40.800 -0.019 0.000 0.962 32 D HN 0.289 nan 8.370 nan 0.000 0.502 33 A N 1.459 124.275 122.820 -0.007 0.000 2.561 33 A HA 0.249 4.566 4.320 -0.006 0.000 0.234 33 A C 0.608 178.149 177.584 -0.072 0.000 1.055 33 A CA 0.098 52.136 52.037 0.001 0.000 0.756 33 A CB -0.125 18.930 19.000 0.090 0.000 0.986 33 A HN 0.398 nan 8.150 nan 0.000 0.505 34 I N -0.478 120.041 120.570 -0.086 0.000 2.493 34 I HA 0.672 4.839 4.170 -0.006 0.000 0.298 34 I C -0.496 175.582 176.117 -0.066 0.000 0.998 34 I CA -0.796 60.413 61.300 -0.151 0.000 1.137 34 I CB 1.718 39.543 38.000 -0.292 0.000 1.310 34 I HN 0.524 nan 8.210 nan 0.000 0.445 35 C N 4.955 124.195 119.300 -0.099 0.000 2.397 35 C HA 0.561 5.018 4.460 -0.006 0.000 0.325 35 C C -1.042 173.834 174.990 -0.189 0.000 1.201 35 C CA -0.213 58.773 59.018 -0.054 0.000 1.377 35 C CB 0.728 28.422 27.740 -0.078 0.000 2.038 35 C HN 0.846 nan 8.230 nan 0.000 0.457 36 D N 3.827 124.192 120.400 -0.058 0.000 2.192 36 D HA 0.391 5.027 4.640 -0.006 0.000 0.246 36 D C -1.117 175.155 176.300 -0.047 0.000 1.042 36 D CA -0.023 53.924 54.000 -0.088 0.000 0.847 36 D CB 1.115 41.978 40.800 0.106 0.000 1.186 36 D HN 0.524 nan 8.370 nan 0.000 0.461 37 Y N 1.367 121.688 120.300 0.035 0.000 2.721 37 Y HA 0.287 4.838 4.550 0.001 0.000 0.328 37 Y C -1.654 174.206 175.900 -0.066 0.000 1.003 37 Y CA -2.824 55.276 58.100 0.000 0.000 1.275 37 Y CB 1.204 39.735 38.460 0.119 0.000 1.097 37 Y HN 0.211 nan 8.280 nan 0.000 0.514 38 P HA -0.128 nan 4.420 nan 0.000 0.222 38 P C 1.142 178.475 177.300 0.055 0.000 1.147 38 P CA 1.457 64.542 63.100 -0.025 0.000 0.790 38 P CB 0.416 32.071 31.700 -0.076 0.000 0.780 39 Q N -0.816 119.019 119.800 0.059 0.000 2.224 39 Q HA -0.087 4.249 4.340 -0.006 0.000 0.203 39 Q C 1.800 177.868 176.000 0.114 0.000 0.970 39 Q CA 1.804 57.683 55.803 0.126 0.000 0.865 39 Q CB -0.248 28.586 28.738 0.160 0.000 0.922 39 Q HN 0.341 nan 8.270 nan 0.000 0.445 40 S N -2.667 113.110 115.700 0.128 0.000 2.578 40 S HA 0.313 4.780 4.470 -0.006 0.000 0.228 40 S C 1.292 175.952 174.600 0.099 0.000 1.022 40 S CA 0.203 58.472 58.200 0.115 0.000 0.967 40 S CB 1.107 64.390 63.200 0.138 0.000 0.914 40 S HN 0.412 nan 8.310 nan 0.000 0.515 41 G N 1.200 110.058 108.800 0.097 0.000 2.148 41 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.254 41 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.254 41 G C -0.325 174.606 174.900 0.052 0.000 0.981 41 G CA 0.208 45.348 45.100 0.067 0.000 0.670 41 G HN 0.623 nan 8.290 nan 0.000 0.528 42 E N -0.192 120.054 120.200 0.076 0.000 2.283 42 E HA 0.532 4.878 4.350 -0.006 0.000 0.278 42 E C 0.397 176.949 176.600 -0.080 0.000 1.027 42 E CA -0.607 55.808 56.400 0.025 0.000 0.843 42 E CB 1.100 30.860 29.700 0.100 0.000 1.062 42 E HN 0.379 nan 8.360 nan 0.000 0.401 43 R N 3.489 123.929 120.500 -0.099 0.000 2.561 43 R HA 0.425 4.762 4.340 -0.006 0.000 0.297 43 R C -1.270 174.934 176.300 -0.160 0.000 0.969 43 R CA -0.507 55.504 56.100 -0.147 0.000 0.879 43 R CB 0.833 31.073 30.300 -0.100 0.000 1.178 43 R HN 0.502 nan 8.270 nan 0.000 0.445 44 I N 5.704 126.149 120.570 -0.208 0.000 2.377 44 I HA 0.285 4.452 4.170 -0.006 0.000 0.293 44 I C -0.650 175.379 176.117 -0.147 0.000 0.987 44 I CA -0.878 60.322 61.300 -0.167 0.000 1.185 44 I CB 1.721 39.611 38.000 -0.184 0.000 1.341 44 I HN 0.448 nan 8.210 nan 0.000 0.455 45 L N 6.227 127.380 121.223 -0.118 0.000 2.298 45 L HA 0.792 5.128 4.340 -0.006 0.000 0.284 45 L C 0.291 177.102 176.870 -0.099 0.000 1.013 45 L CA -0.383 54.393 54.840 -0.107 0.000 0.824 45 L CB 1.414 43.420 42.059 -0.089 0.000 1.221 45 L HN 0.856 nan 8.230 nan 0.000 0.418 46 G N 2.089 110.828 108.800 -0.101 0.000 2.907 46 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.686 46 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.686 46 G C -0.490 174.339 174.900 -0.119 0.000 1.115 46 G CA -0.652 44.394 45.100 -0.089 0.000 0.760 46 G HN 0.810 nan 8.290 nan 0.000 0.620 50 L N 2.544 123.668 121.223 -0.166 0.000 2.046 50 L HA 0.027 4.363 4.340 -0.006 0.000 0.208 50 L C 2.295 179.028 176.870 -0.229 0.000 1.077 50 L CA 2.179 56.926 54.840 -0.155 0.000 0.747 50 L CB -0.574 41.361 42.059 -0.207 0.000 0.896 50 L HN 0.348 nan 8.230 nan 0.000 0.432 51 Q N -1.046 118.460 119.800 -0.490 0.000 2.079 51 Q HA -0.171 4.165 4.340 -0.006 0.000 0.200 51 Q C 2.100 177.883 176.000 -0.362 0.000 0.974 51 Q CA 1.685 57.014 55.803 -0.788 0.000 0.840 51 Q CB -0.183 28.104 28.738 -0.752 0.000 0.898 51 Q HN 0.603 nan 8.270 nan 0.000 0.430 52 A N 0.609 123.284 122.820 -0.241 0.000 1.930 52 A HA -0.106 4.210 4.320 -0.006 0.000 0.217 52 A C 2.029 179.539 177.584 -0.122 0.000 1.175 52 A CA 1.011 52.946 52.037 -0.170 0.000 0.627 52 A CB -0.586 18.336 19.000 -0.131 0.000 0.815 52 A HN 0.447 nan 8.150 nan 0.000 0.443 53 L N -1.240 119.929 121.223 -0.091 0.000 2.056 53 L HA -0.144 4.192 4.340 -0.006 0.000 0.207 53 L C 2.859 179.755 176.870 0.043 0.000 1.078 53 L CA 1.362 56.197 54.840 -0.008 0.000 0.749 53 L CB -0.410 41.657 42.059 0.015 0.000 0.901 53 L HN 0.325 nan 8.230 nan 0.000 0.433 54 R N -0.836 119.675 120.500 0.019 0.000 2.115 54 R HA -0.085 4.252 4.340 -0.006 0.000 0.230 54 R C 2.427 178.655 176.300 -0.119 0.000 1.111 54 R CA 1.308 57.453 56.100 0.076 0.000 0.976 54 R CB -0.205 30.247 30.300 0.254 0.000 0.870 54 R HN 0.198 nan 8.270 nan 0.000 0.445 55 S N -0.631 114.831 115.700 -0.398 0.000 2.453 55 S HA -0.102 4.365 4.470 -0.006 0.000 0.231 55 S C 1.559 175.922 174.600 -0.394 0.000 1.005 55 S CA 0.597 58.224 58.200 -0.954 0.000 0.949 55 S CB -0.153 62.482 63.200 -0.942 0.000 0.774 55 S HN 0.433 nan 8.310 nan 0.000 0.510 56 H N 0.033 118.966 119.070 -0.227 0.000 2.329 56 H HA 0.109 4.662 4.556 -0.005 0.000 0.306 56 H C 0.328 175.670 175.328 0.024 0.000 1.062 56 H CA 1.242 57.239 56.048 -0.085 0.000 1.364 56 H CB 0.273 30.005 29.762 -0.049 0.000 1.409 56 H HN 0.438 nan 8.280 nan 0.000 0.519 57 H N -0.705 118.343 119.070 -0.038 0.000 3.129 57 H HA 0.194 4.746 4.556 -0.007 0.000 0.342 57 H C -2.219 173.086 175.328 -0.038 0.000 1.092 57 H CA -1.164 54.833 56.048 -0.085 0.000 1.310 57 H CB 1.941 31.646 29.762 -0.094 0.000 1.932 57 H HN 0.041 nan 8.280 nan 0.000 0.507 58 P HA 0.210 nan 4.420 nan 0.000 0.255 58 P C 0.657 177.764 177.300 -0.323 0.000 1.248 58 P CA 1.106 63.578 63.100 -1.047 0.000 0.807 58 P CB 0.381 31.362 31.700 -1.200 0.000 1.150 59 G N 1.262 110.042 108.800 -0.034 0.000 2.645 59 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.239 59 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.239 59 G C -0.521 174.648 174.900 0.448 0.000 1.331 59 G CA -0.429 44.804 45.100 0.222 0.000 0.890 59 G HN 0.521 nan 8.290 nan 0.000 0.572 60 K N 1.947 122.629 120.400 0.470 0.000 2.447 60 K HA 0.248 4.565 4.320 -0.006 0.000 0.281 60 K C -1.631 175.093 176.600 0.206 0.000 1.031 60 K CA -0.501 55.944 56.287 0.262 0.000 1.019 60 K CB 0.390 32.944 32.500 0.089 0.000 0.918 60 K HN 0.379 nan 8.250 nan 0.000 0.476 61 P HA 0.021 nan 4.420 nan 0.000 0.271 61 P C -0.329 176.792 177.300 -0.298 0.000 1.216 61 P CA -0.056 62.784 63.100 -0.435 0.000 0.776 61 P CB 1.339 32.917 31.700 -0.203 0.000 0.881 62 A N 2.805 125.372 122.820 -0.422 0.000 2.067 62 A HA 0.243 4.559 4.320 -0.006 0.000 0.219 62 A C 1.162 178.671 177.584 -0.124 0.000 1.158 62 A CA 1.416 53.347 52.037 -0.176 0.000 0.661 62 A CB -0.785 18.144 19.000 -0.118 0.000 0.801 62 A HN 0.711 nan 8.150 nan 0.000 0.452 63 G N -1.943 106.763 108.800 -0.156 0.000 2.753 63 G HA2 0.509 4.465 3.960 -0.006 0.000 0.297 63 G HA3 0.509 4.465 3.960 -0.006 0.000 0.297 63 G C -1.589 173.319 174.900 0.014 0.000 1.430 63 G CA -0.409 44.654 45.100 -0.063 0.000 1.040 63 G HN 0.335 nan 8.290 nan 0.000 0.530 64 F N 1.025 120.926 119.950 -0.080 0.000 2.604 64 F HA 0.720 5.243 4.527 -0.007 0.000 0.316 64 F C -0.983 174.802 175.800 -0.025 0.000 1.136 64 F CA -0.671 57.312 58.000 -0.028 0.000 0.989 64 F CB 2.365 41.362 39.000 -0.004 0.000 1.258 64 F HN 0.563 nan 8.300 nan 0.000 0.451 65 E N 5.089 125.042 120.200 -0.412 0.000 2.311 65 E HA 0.494 4.841 4.350 -0.006 0.000 0.281 65 E C -1.954 174.434 176.600 -0.355 0.000 0.905 65 E CA -0.724 55.557 56.400 -0.198 0.000 0.778 65 E CB 2.227 31.853 29.700 -0.122 0.000 1.240 65 E HN 0.461 nan 8.360 nan 0.000 0.410 66 V N 5.419 125.241 119.914 -0.153 0.000 2.530 66 V HA 0.191 4.308 4.120 -0.006 0.000 0.282 66 V C 1.455 177.497 176.094 -0.087 0.000 1.048 66 V CA 0.151 62.356 62.300 -0.158 0.000 0.997 66 V CB 1.269 33.054 31.823 -0.063 0.000 0.987 66 V HN 0.751 nan 8.190 nan 0.000 0.477 67 R N 3.518 123.970 120.500 -0.080 0.000 2.074 67 R HA 0.258 4.594 4.340 -0.006 0.000 0.218 67 R C 0.892 177.188 176.300 -0.007 0.000 1.137 67 R CA 0.465 56.545 56.100 -0.034 0.000 0.998 67 R CB 0.365 30.653 30.300 -0.019 0.000 0.895 67 R HN 0.703 nan 8.270 nan 0.000 0.442 68 R N -0.069 120.431 120.500 0.001 0.000 2.604 68 R HA 0.336 4.672 4.340 -0.006 0.000 0.261 68 R C -1.913 174.425 176.300 0.064 0.000 1.080 68 R CA -0.539 55.580 56.100 0.031 0.000 0.917 68 R CB 1.339 31.654 30.300 0.024 0.000 1.252 68 R HN 0.074 nan 8.270 nan 0.000 0.456 69 I N 3.381 124.016 120.570 0.109 0.000 2.436 69 I HA 0.352 4.519 4.170 -0.006 0.000 0.289 69 I C -0.528 175.691 176.117 0.169 0.000 1.010 69 I CA -0.629 60.789 61.300 0.197 0.000 1.098 69 I CB 2.146 40.323 38.000 0.296 0.000 1.266 69 I HN 0.466 nan 8.210 nan 0.000 0.434 70 Q N 3.983 123.860 119.800 0.128 0.000 2.377 70 Q HA 0.836 5.172 4.340 -0.006 0.000 0.271 70 Q C -0.484 175.352 176.000 -0.273 0.000 1.077 70 Q CA -1.018 54.763 55.803 -0.037 0.000 0.820 70 Q CB 3.213 31.912 28.738 -0.064 0.000 1.347 70 Q HN 0.849 nan 8.270 nan 0.000 0.444 71 G N 0.963 109.335 108.800 -0.714 0.000 2.702 71 G HA2 0.458 4.415 3.960 -0.006 0.000 0.296 71 G HA3 0.458 4.415 3.960 -0.006 0.000 0.296 71 G C -1.972 172.223 174.900 -1.175 0.000 1.463 71 G CA -0.381 43.678 45.100 -1.735 0.000 0.890 71 G HN 0.428 nan 8.290 nan 0.000 0.534 72 E N 0.431 120.058 120.200 -0.956 0.000 2.278 72 E HA 0.603 4.949 4.350 -0.006 0.000 0.272 72 E C 0.870 177.311 176.600 -0.265 0.000 0.890 72 E CA 0.947 57.086 56.400 -0.434 0.000 0.770 72 E CB 1.391 30.936 29.700 -0.259 0.000 1.212 72 E HN 1.857 nan 8.360 nan 0.000 0.415 73 G N 4.739 113.504 108.800 -0.058 0.000 2.634 73 G HA2 -0.397 3.560 3.960 -0.006 0.000 0.318 73 G HA3 -0.397 3.560 3.960 -0.006 0.000 0.318 73 G C 0.667 175.703 174.900 0.227 0.000 1.207 73 G CA 0.573 45.715 45.100 0.071 0.000 0.987 73 G HN 0.596 nan 8.290 nan 0.000 0.547 74 N N 0.345 119.163 118.700 0.198 0.000 2.203 74 N HA 0.284 5.020 4.740 -0.006 0.000 0.207 74 N C -0.085 175.688 175.510 0.439 0.000 1.130 74 N CA 0.092 53.354 53.050 0.353 0.000 0.861 74 N CB 0.549 39.199 38.487 0.271 0.000 1.005 74 N HN 0.402 nan 8.380 nan 0.000 0.507 75 L N 0.650 121.962 121.223 0.148 0.000 2.287 75 L HA 0.479 4.816 4.340 -0.006 0.000 0.287 75 L C -1.538 175.151 176.870 -0.302 0.000 1.022 75 L CA -0.521 54.356 54.840 0.062 0.000 0.814 75 L CB 0.620 42.659 42.059 -0.034 0.000 1.217 75 L HN -0.071 nan 8.230 nan 0.000 0.420 76 W N 5.795 127.195 121.300 0.166 0.000 2.915 76 W HA 0.728 5.383 4.660 -0.008 0.000 0.337 76 W C -1.026 175.604 176.519 0.185 0.000 1.102 76 W CA -0.304 57.142 57.345 0.167 0.000 1.224 76 W CB 1.695 31.291 29.460 0.226 0.000 1.416 76 W HN 0.227 nan 8.180 nan 0.000 0.503 77 I N 2.469 123.224 120.570 0.308 0.000 2.512 77 I HA 0.393 4.559 4.170 -0.006 0.000 0.287 77 I C -0.544 175.738 176.117 0.276 0.000 1.069 77 I CA -0.661 60.789 61.300 0.250 0.000 1.056 77 I CB 2.233 40.302 38.000 0.114 0.000 1.229 77 I HN 0.161 nan 8.210 nan 0.000 0.429 78 T N 4.673 119.413 114.554 0.310 0.000 2.792 78 T HA 0.393 4.740 4.350 -0.006 0.000 0.280 78 T C -0.555 174.249 174.700 0.174 0.000 0.990 78 T CA -0.666 61.571 62.100 0.228 0.000 0.960 78 T CB 1.326 70.320 68.868 0.210 0.000 0.939 78 T HN 0.451 nan 8.240 nan 0.000 0.439 79 E N 2.552 122.803 120.200 0.085 0.000 2.151 79 E HA 0.570 4.916 4.350 -0.006 0.000 0.275 79 E C -1.115 175.488 176.600 0.005 0.000 0.936 79 E CA -0.834 55.585 56.400 0.031 0.000 0.777 79 E CB 1.271 30.978 29.700 0.012 0.000 1.108 79 E HN 0.710 nan 8.360 nan 0.000 0.401 80 Y N -1.359 118.774 120.300 -0.278 0.000 2.656 80 Y HA 0.589 5.135 4.550 -0.007 0.000 0.334 80 Y C -1.120 174.532 175.900 -0.413 0.000 1.179 80 Y CA -1.305 56.522 58.100 -0.455 0.000 1.050 80 Y CB 0.955 38.944 38.460 -0.785 0.000 1.308 80 Y HN 0.198 nan 8.280 nan 0.000 0.456 81 S N 2.459 117.898 115.700 -0.435 0.000 2.472 81 S HA 0.802 5.268 4.470 -0.006 0.000 0.303 81 S C -0.673 173.687 174.600 -0.400 0.000 1.099 81 S CA -0.752 57.164 58.200 -0.473 0.000 1.077 81 S CB 0.902 63.814 63.200 -0.480 0.000 1.031 81 S HN 0.798 nan 8.310 nan 0.000 0.487 82 I N -0.261 120.160 120.570 -0.248 0.000 2.689 82 I HA 0.909 5.076 4.170 -0.006 0.000 0.299 82 I C -0.573 175.485 176.117 -0.097 0.000 1.059 82 I CA -0.528 60.727 61.300 -0.076 0.000 1.055 82 I CB 2.212 40.315 38.000 0.171 0.000 1.243 82 I HN 0.530 nan 8.210 nan 0.000 0.425 83 S N 3.554 119.136 115.700 -0.196 0.000 2.536 83 S HA 0.736 5.202 4.470 -0.006 0.000 0.271 83 S C -1.836 172.540 174.600 -0.374 0.000 1.134 83 S CA -0.362 57.742 58.200 -0.160 0.000 0.897 83 S CB 1.310 64.436 63.200 -0.122 0.000 1.094 83 S HN 0.589 nan 8.310 nan 0.000 0.473 84 Y N 2.296 122.595 120.300 -0.001 0.000 2.421 84 Y HA 0.406 4.952 4.550 -0.007 0.000 0.339 84 Y C 0.581 176.481 175.900 -0.001 0.000 0.996 84 Y CA -0.816 57.283 58.100 -0.000 0.000 1.046 84 Y CB 1.569 40.020 38.460 -0.014 0.000 1.226 84 Y HN 0.949 nan 8.280 nan 0.000 0.445 85 N N 1.062 119.842 118.700 0.135 0.000 2.741 85 N HA -0.202 4.535 4.740 -0.006 0.000 0.250 85 N C 0.860 176.402 175.510 0.054 0.000 1.115 85 N CA 0.865 53.966 53.050 0.086 0.000 0.724 85 N CB -0.941 37.601 38.487 0.092 0.000 1.090 85 N HN 1.270 nan 8.380 nan 0.000 0.558 86 G N -0.432 108.388 108.800 0.035 0.000 2.153 86 G HA2 -0.377 3.580 3.960 -0.006 0.000 0.252 86 G HA3 -0.377 3.580 3.960 -0.006 0.000 0.252 86 G C -0.126 174.787 174.900 0.021 0.000 0.994 86 G CA 0.478 45.587 45.100 0.016 0.000 0.698 86 G HN 0.505 nan 8.290 nan 0.000 0.521 87 R N 0.934 121.459 120.500 0.040 0.000 2.358 87 R HA 0.393 4.729 4.340 -0.006 0.000 0.309 87 R C -2.559 173.763 176.300 0.037 0.000 1.026 87 R CA -1.571 54.556 56.100 0.045 0.000 0.909 87 R CB 2.419 32.758 30.300 0.064 0.000 1.153 87 R HN 0.231 nan 8.270 nan 0.000 0.515 88 P HA 0.319 nan 4.420 nan 0.000 0.282 88 P C -1.188 176.086 177.300 -0.043 0.000 1.259 88 P CA -0.577 62.481 63.100 -0.071 0.000 0.826 88 P CB 1.789 33.385 31.700 -0.174 0.000 1.064 89 A N 2.334 125.111 122.820 -0.071 0.000 2.330 89 A HA 0.495 4.811 4.320 -0.006 0.000 0.313 89 A C -1.162 176.328 177.584 -0.158 0.000 1.124 89 A CA -0.638 51.397 52.037 -0.003 0.000 0.774 89 A CB 0.392 19.468 19.000 0.126 0.000 1.198 89 A HN 0.436 nan 8.150 nan 0.000 0.465 90 Y N 2.029 122.292 120.300 -0.062 0.000 2.531 90 Y HA 0.328 4.874 4.550 -0.006 0.000 0.347 90 Y C 0.899 176.689 175.900 -0.183 0.000 1.024 90 Y CA 0.916 58.934 58.100 -0.137 0.000 1.306 90 Y CB 0.858 39.258 38.460 -0.099 0.000 1.149 90 Y HN 0.601 nan 8.280 nan 0.000 0.527 91 T N 3.447 117.827 114.554 -0.289 0.000 2.888 91 T HA 0.651 4.997 4.350 -0.006 0.000 0.284 91 T C -0.763 173.658 174.700 -0.466 0.000 1.017 91 T CA -0.754 61.031 62.100 -0.526 0.000 1.022 91 T CB 1.584 69.870 68.868 -0.971 0.000 1.013 91 T HN 0.206 nan 8.240 nan 0.000 0.465 92 V N 2.163 121.909 119.914 -0.281 0.000 2.531 92 V HA 0.656 4.773 4.120 -0.006 0.000 0.301 92 V C -0.304 175.853 176.094 0.104 0.000 1.034 92 V CA -0.756 61.525 62.300 -0.032 0.000 0.865 92 V CB 1.911 33.750 31.823 0.027 0.000 0.995 92 V HN 0.921 nan 8.190 nan 0.000 0.424 93 S N 5.912 121.790 115.700 0.297 0.000 2.530 93 S HA 0.756 5.223 4.470 -0.006 0.000 0.322 93 S C -0.587 174.229 174.600 0.360 0.000 1.085 93 S CA -0.452 57.995 58.200 0.411 0.000 1.096 93 S CB 0.460 64.096 63.200 0.727 0.000 0.988 93 S HN 0.499 nan 8.310 nan 0.000 0.466 97 F N 0.892 120.921 119.950 0.131 0.000 2.425 97 F HA 0.697 5.225 4.527 0.002 0.000 0.331 97 F C 0.344 176.186 175.800 0.070 0.000 1.085 97 F CA -0.574 57.469 58.000 0.072 0.000 1.028 97 F CB 1.699 40.726 39.000 0.046 0.000 1.177 97 F HN 0.098 nan 8.300 nan 0.000 0.487 98 R N 0.432 121.049 120.500 0.195 0.000 2.522 98 R HA 0.331 4.667 4.340 -0.006 0.000 0.283 98 R C -0.594 175.774 176.300 0.113 0.000 1.074 98 R CA -1.888 54.295 56.100 0.138 0.000 0.925 98 R CB 0.618 30.972 30.300 0.090 0.000 1.205 98 R HN 0.843 nan 8.270 nan 0.000 0.436 99 N N 0.917 119.677 118.700 0.101 0.000 2.710 99 N HA -0.265 4.472 4.740 -0.006 0.000 0.249 99 N C 0.785 176.343 175.510 0.079 0.000 1.059 99 N CA 1.034 54.127 53.050 0.071 0.000 0.720 99 N CB -0.805 37.711 38.487 0.049 0.000 0.983 99 N HN 1.278 nan 8.380 nan 0.000 0.544 100 G N -1.759 107.121 108.800 0.134 0.000 2.157 100 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.248 100 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.248 100 G C -0.174 174.857 174.900 0.218 0.000 0.979 100 G CA 0.544 45.730 45.100 0.143 0.000 0.650 100 G HN 0.304 nan 8.290 nan 0.000 0.529 101 K N -0.073 120.424 120.400 0.162 0.000 2.375 101 K HA 0.637 4.954 4.320 -0.006 0.000 0.249 101 K C 0.071 176.476 176.600 -0.325 0.000 0.942 101 K CA -0.869 55.386 56.287 -0.053 0.000 0.806 101 K CB 2.473 34.952 32.500 -0.035 0.000 1.227 101 K HN 0.108 nan 8.250 nan 0.000 0.430 102 V N 2.810 122.342 119.914 -0.638 0.000 2.479 102 V HA -0.001 4.116 4.120 -0.006 0.000 0.281 102 V C 1.444 177.430 176.094 -0.181 0.000 1.031 102 V CA 0.006 61.890 62.300 -0.694 0.000 1.038 102 V CB 0.749 32.099 31.823 -0.788 0.000 0.981 102 V HN 0.678 nan 8.190 nan 0.000 0.478 103 V N 1.587 121.448 119.914 -0.090 0.000 3.523 103 V HA 0.356 4.473 4.120 -0.006 0.000 0.255 103 V C 0.639 176.795 176.094 0.104 0.000 1.226 103 V CA 0.495 62.811 62.300 0.027 0.000 1.092 103 V CB -0.519 31.327 31.823 0.038 0.000 0.817 103 V HN 0.908 nan 8.190 nan 0.000 0.458 104 H N 0.250 119.320 119.070 0.001 0.000 3.017 104 H HA 0.573 5.131 4.556 0.002 0.000 0.340 104 H C -1.226 174.139 175.328 0.062 0.000 1.014 104 H CA -0.423 55.645 56.048 0.033 0.000 1.341 104 H CB 1.874 31.659 29.762 0.038 0.000 1.739 104 H HN 0.492 nan 8.280 nan 0.000 0.506 105 E N 3.913 124.334 120.200 0.368 0.000 2.212 105 E HA 0.378 4.724 4.350 -0.006 0.000 0.268 105 E C -1.273 175.476 176.600 0.249 0.000 0.902 105 E CA -0.768 55.788 56.400 0.261 0.000 0.779 105 E CB 1.830 31.721 29.700 0.319 0.000 1.172 105 E HN 0.514 nan 8.360 nan 0.000 0.409 106 T N 3.783 118.430 114.554 0.155 0.000 2.841 106 T HA 0.323 4.669 4.350 -0.006 0.000 0.285 106 T C -0.795 173.994 174.700 0.148 0.000 0.991 106 T CA -0.690 61.482 62.100 0.120 0.000 0.966 106 T CB 1.425 70.328 68.868 0.057 0.000 0.962 106 T HN 0.430 nan 8.240 nan 0.000 0.438 107 Q N 1.784 121.645 119.800 0.101 0.000 2.342 107 Q HA 0.567 4.903 4.340 -0.006 0.000 0.267 107 Q C -1.476 174.288 176.000 -0.394 0.000 1.038 107 Q CA -0.839 54.939 55.803 -0.041 0.000 0.832 107 Q CB 2.241 31.009 28.738 0.050 0.000 1.323 107 Q HN 0.636 nan 8.270 nan 0.000 0.448 108 Y N 0.871 120.931 120.300 -0.399 0.000 2.446 108 Y HA 0.509 5.057 4.550 -0.005 0.000 0.345 108 Y C -0.924 174.601 175.900 -0.625 0.000 0.984 108 Y CA -0.761 57.138 58.100 -0.336 0.000 1.058 108 Y CB 1.385 39.776 38.460 -0.115 0.000 1.220 108 Y HN 0.482 nan 8.280 nan 0.000 0.455 109 F N 1.611 121.649 119.950 0.148 0.000 2.500 109 F HA 0.501 5.023 4.527 -0.008 0.000 0.349 109 F C -0.152 175.703 175.800 0.092 0.000 1.127 109 F CA -0.784 57.250 58.000 0.057 0.000 0.998 109 F CB 1.643 40.638 39.000 -0.009 0.000 1.237 109 F HN 0.341 nan 8.300 nan 0.000 0.439 110 S N 1.396 117.232 115.700 0.228 0.000 2.568 110 S HA 0.587 5.054 4.470 -0.006 0.000 0.302 110 S C -0.969 173.770 174.600 0.232 0.000 1.082 110 S CA -1.015 57.309 58.200 0.207 0.000 1.009 110 S CB 1.931 65.226 63.200 0.158 0.000 1.069 110 S HN 0.410 nan 8.310 nan 0.000 0.500 111 D N 2.395 122.923 120.400 0.213 0.000 2.283 111 D HA 0.426 5.062 4.640 -0.006 0.000 0.248 111 D C -2.282 174.170 176.300 0.253 0.000 1.072 111 D CA -0.971 53.161 54.000 0.221 0.000 0.929 111 D CB 0.803 41.707 40.800 0.173 0.000 1.182 111 D HN 0.393 nan 8.370 nan 0.000 0.433 112 P HA 0.120 nan 4.420 nan 0.000 0.268 112 P C -0.627 176.756 177.300 0.139 0.000 1.208 112 P CA -0.022 63.163 63.100 0.143 0.000 0.777 112 P CB 0.249 32.071 31.700 0.203 0.000 0.875 113 F N -1.769 118.173 119.950 -0.014 0.000 2.599 113 F HA 0.555 5.079 4.527 -0.006 0.000 0.311 113 F C -0.463 175.329 175.800 -0.014 0.000 1.076 113 F CA -1.411 56.586 58.000 -0.005 0.000 0.937 113 F CB 1.127 40.123 39.000 -0.008 0.000 1.282 113 F HN 0.032 nan 8.300 nan 0.000 0.460 114 E N 1.874 122.214 120.200 0.233 0.000 2.316 114 E HA 0.351 4.697 4.350 -0.006 0.000 0.275 114 E C -0.147 176.560 176.600 0.178 0.000 1.029 114 E CA -0.139 56.333 56.400 0.119 0.000 0.871 114 E CB 1.464 31.229 29.700 0.108 0.000 1.022 114 E HN 0.882 nan 8.360 nan 0.000 0.418 115 A N 5.672 128.514 122.820 0.037 0.000 2.522 115 A HA 0.235 4.552 4.320 -0.006 0.000 0.256 115 A C -1.917 175.698 177.584 0.052 0.000 1.086 115 A CA -0.912 51.147 52.037 0.036 0.000 0.763 115 A CB -0.579 18.390 19.000 -0.051 0.000 1.024 115 A HN 0.272 nan 8.150 nan 0.000 0.502 116 P HA 0.272 nan 4.420 nan 0.000 0.275 116 P C 1.221 178.508 177.300 -0.023 0.000 1.227 116 P CA 0.111 63.254 63.100 0.071 0.000 0.781 116 P CB 0.988 32.784 31.700 0.160 0.000 0.906 117 G N 2.166 111.011 108.800 0.075 0.000 2.422 117 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.218 117 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.218 117 G C 1.202 176.149 174.900 0.077 0.000 1.146 117 G CA 0.212 45.346 45.100 0.057 0.000 0.769 117 G HN 0.764 nan 8.290 nan 0.000 0.547 118 W N 2.280 123.633 121.300 0.089 0.000 2.350 118 W HA -0.088 4.568 4.660 -0.006 0.000 0.289 118 W C 1.832 178.503 176.519 0.253 0.000 1.215 118 W CA 0.993 58.422 57.345 0.140 0.000 1.236 118 W CB -0.493 29.041 29.460 0.124 0.000 1.130 118 W HN 0.387 nan 8.180 nan 0.000 0.541 119 R N 1.645 121.822 120.500 -0.539 0.000 2.468 119 R HA 0.183 4.520 4.340 -0.006 0.000 0.280 119 R C 1.891 178.096 176.300 -0.159 0.000 0.963 119 R CA 0.778 56.612 56.100 -0.444 0.000 1.083 119 R CB -0.693 28.870 30.300 -1.228 0.000 1.200 119 R HN 0.057 nan 8.270 nan 0.000 0.541 120 S N 1.458 117.053 115.700 -0.175 0.000 2.383 120 S HA -0.251 4.215 4.470 -0.006 0.000 0.229 120 S C 1.715 176.182 174.600 -0.222 0.000 1.030 120 S CA 1.177 59.279 58.200 -0.164 0.000 1.002 120 S CB -0.293 62.830 63.200 -0.129 0.000 0.829 120 S HN 0.556 nan 8.310 nan 0.000 0.467 121 Q N -0.942 118.611 119.800 -0.413 0.000 2.436 121 Q HA 0.067 4.403 4.340 -0.006 0.000 0.209 121 Q C 0.865 176.461 176.000 -0.673 0.000 0.965 121 Q CA 0.605 56.006 55.803 -0.670 0.000 0.910 121 Q CB -0.081 27.985 28.738 -1.120 0.000 0.980 121 Q HN 0.753 nan 8.270 nan 0.000 0.491 122 W N 0.602 121.844 121.300 -0.098 0.000 2.714 122 W HA 0.284 4.940 4.660 -0.006 0.000 0.353 122 W C 0.161 176.617 176.519 -0.105 0.000 0.999 122 W CA -0.169 57.121 57.345 -0.092 0.000 1.629 122 W CB 0.670 30.072 29.460 -0.096 0.000 1.106 122 W HN -0.164 nan 8.180 nan 0.000 0.545 123 V N -0.772 119.157 119.914 0.026 0.000 2.864 123 V HA 0.568 4.685 4.120 -0.006 0.000 0.314 123 V C -0.437 175.632 176.094 -0.041 0.000 1.073 123 V CA -1.038 61.253 62.300 -0.015 0.000 0.956 123 V CB 2.210 34.000 31.823 -0.054 0.000 1.023 123 V HN -0.016 nan 8.190 nan 0.000 0.435 124 Q N 1.928 121.707 119.800 -0.035 0.000 2.257 124 Q HA 0.443 4.780 4.340 -0.006 0.000 0.255 124 Q C -0.641 175.328 176.000 -0.051 0.000 0.920 124 Q CA -0.657 55.121 55.803 -0.041 0.000 0.927 124 Q CB 1.645 30.365 28.738 -0.030 0.000 1.229 124 Q HN 0.906 nan 8.270 nan 0.000 0.433 125 Q N 4.310 124.077 119.800 -0.054 0.000 2.349 125 Q HA 0.222 4.558 4.340 -0.006 0.000 0.254 125 Q C -0.134 175.836 176.000 -0.049 0.000 0.980 125 Q CA 0.213 55.980 55.803 -0.059 0.000 0.924 125 Q CB 0.553 29.256 28.738 -0.058 0.000 1.209 125 Q HN 0.813 nan 8.270 nan 0.000 0.445 126 I N 0.706 121.244 120.570 -0.052 0.000 4.181 126 I HA 0.595 4.762 4.170 -0.006 0.000 0.331 126 I C 0.888 176.982 176.117 -0.038 0.000 1.312 126 I CA 0.078 61.353 61.300 -0.041 0.000 1.146 126 I CB 0.130 38.107 38.000 -0.039 0.000 1.074 126 I HN 0.682 nan 8.210 nan 0.000 0.402 127 G N 0.000 108.771 108.800 -0.048 0.000 5.446 127 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 127 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 127 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925