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 1na0_1_B DATA FIRST_RESID 7 DATA SEQUENCE NSAEAWYNLG NAYYKQGDYD EAIEYYQKAL ELDPNNAEAW YNLGNAYYKQ DATA SEQUENCE GDYDEAIEYY QKALELDPNN AEAWYNLGNA YYKQGDYDEA IEYYQKALEL DATA SEQUENCE DPNNAEAKQN LGNAKQKQG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.532 175.510 0.037 0.000 1.280 7 N CA 0.000 53.066 53.050 0.027 0.000 0.885 7 N CB 0.000 38.498 38.487 0.018 0.000 1.341 8 S N -0.036 115.698 115.700 0.057 0.000 2.515 8 S HA 0.010 4.481 4.470 0.002 0.000 0.231 8 S C 2.006 176.718 174.600 0.187 0.000 0.987 8 S CA 0.881 59.115 58.200 0.058 0.000 0.936 8 S CB 0.277 63.531 63.200 0.089 0.000 0.766 8 S HN 0.548 nan 8.310 nan 0.000 0.528 9 A N 1.696 124.633 122.820 0.196 0.000 1.883 9 A HA -0.184 4.137 4.320 0.002 0.000 0.217 9 A C 2.011 179.735 177.584 0.233 0.000 1.186 9 A CA 1.748 53.923 52.037 0.230 0.000 0.624 9 A CB -0.576 18.496 19.000 0.119 0.000 0.822 9 A HN 0.574 nan 8.150 nan 0.000 0.444 10 E N -0.310 119.982 120.200 0.155 0.000 2.072 10 E HA -0.088 4.263 4.350 0.002 0.000 0.191 10 E C 2.110 178.817 176.600 0.179 0.000 0.985 10 E CA 0.964 57.472 56.400 0.180 0.000 0.801 10 E CB -0.260 29.508 29.700 0.113 0.000 0.750 10 E HN 0.538 nan 8.360 nan 0.000 0.452 11 A N 0.240 123.094 122.820 0.057 0.000 1.933 11 A HA -0.177 4.144 4.320 0.002 0.000 0.218 11 A C 1.784 179.309 177.584 -0.098 0.000 1.175 11 A CA 1.324 53.313 52.037 -0.080 0.000 0.628 11 A CB -1.048 17.816 19.000 -0.227 0.000 0.814 11 A HN 0.521 nan 8.150 nan 0.000 0.444 12 W N -1.870 119.448 121.300 0.029 0.000 2.381 12 W HA -0.117 4.544 4.660 0.001 0.000 0.301 12 W C 2.175 178.746 176.519 0.085 0.000 1.205 12 W CA 1.139 58.491 57.345 0.012 0.000 1.285 12 W CB -0.551 28.922 29.460 0.023 0.000 1.133 12 W HN 0.517 nan 8.180 nan 0.000 0.521 13 Y N 1.710 122.181 120.300 0.285 0.000 2.128 13 Y HA -0.312 4.239 4.550 0.002 0.000 0.284 13 Y C 1.854 177.887 175.900 0.222 0.000 1.154 13 Y CA 2.365 60.628 58.100 0.271 0.000 1.149 13 Y CB -1.077 37.504 38.460 0.201 0.000 0.976 13 Y HN -0.004 nan 8.280 nan 0.000 0.505 14 N N -0.291 118.426 118.700 0.028 0.000 2.104 14 N HA -0.218 4.523 4.740 0.002 0.000 0.190 14 N C 1.681 177.154 175.510 -0.062 0.000 1.024 14 N CA 1.134 54.131 53.050 -0.088 0.000 0.853 14 N CB -0.324 38.162 38.487 -0.001 0.000 1.008 14 N HN 0.285 nan 8.380 nan 0.000 0.424 15 L N 1.044 122.259 121.223 -0.012 0.000 2.017 15 L HA -0.025 4.316 4.340 0.002 0.000 0.208 15 L C 2.281 179.277 176.870 0.210 0.000 1.073 15 L CA 1.552 56.425 54.840 0.056 0.000 0.745 15 L CB -1.083 40.905 42.059 -0.118 0.000 0.894 15 L HN 0.140 nan 8.230 nan 0.000 0.432 16 G N -0.989 107.843 108.800 0.053 0.000 2.476 16 G HA2 -0.359 3.602 3.960 0.002 0.000 0.218 16 G HA3 -0.359 3.602 3.960 0.002 0.000 0.218 16 G C 1.458 176.205 174.900 -0.254 0.000 1.164 16 G CA 1.199 46.080 45.100 -0.365 0.000 0.768 16 G HN 0.567 nan 8.290 nan 0.000 0.560 17 N N 0.714 119.343 118.700 -0.118 0.000 2.120 17 N HA -0.065 4.676 4.740 0.002 0.000 0.188 17 N C 2.632 178.208 175.510 0.110 0.000 1.024 17 N CA 0.781 53.865 53.050 0.058 0.000 0.852 17 N CB -0.169 38.252 38.487 -0.110 0.000 1.003 17 N HN 0.361 nan 8.380 nan 0.000 0.424 18 A N 0.688 123.536 122.820 0.046 0.000 1.883 18 A HA -0.195 4.126 4.320 0.002 0.000 0.217 18 A C 1.739 179.269 177.584 -0.090 0.000 1.186 18 A CA 1.377 53.393 52.037 -0.034 0.000 0.624 18 A CB -0.972 17.977 19.000 -0.085 0.000 0.822 18 A HN 0.362 nan 8.150 nan 0.000 0.444 19 Y N -2.393 117.917 120.300 0.017 0.000 2.263 19 Y HA -0.159 4.392 4.550 0.002 0.000 0.292 19 Y C 2.328 178.210 175.900 -0.031 0.000 1.130 19 Y CA 1.587 59.682 58.100 -0.009 0.000 1.179 19 Y CB -0.673 37.803 38.460 0.026 0.000 0.998 19 Y HN 0.503 nan 8.280 nan 0.000 0.532 20 Y N 1.310 121.649 120.300 0.064 0.000 2.128 20 Y HA -0.275 4.276 4.550 0.002 0.000 0.284 20 Y C 2.095 178.032 175.900 0.061 0.000 1.154 20 Y CA 1.755 59.923 58.100 0.113 0.000 1.149 20 Y CB -0.358 38.243 38.460 0.236 0.000 0.976 20 Y HN -0.052 nan 8.280 nan 0.000 0.505 21 K N -0.207 120.197 120.400 0.007 0.000 2.209 21 K HA -0.196 4.125 4.320 0.002 0.000 0.204 21 K C 1.686 178.188 176.600 -0.164 0.000 1.048 21 K CA 1.681 57.911 56.287 -0.095 0.000 0.940 21 K CB -0.163 32.336 32.500 -0.001 0.000 0.729 21 K HN 0.539 nan 8.250 nan 0.000 0.451 22 Q N -0.639 119.051 119.800 -0.183 0.000 2.360 22 Q HA 0.089 4.430 4.340 0.002 0.000 0.202 22 Q C 0.647 176.481 176.000 -0.277 0.000 0.915 22 Q CA 0.328 56.009 55.803 -0.203 0.000 0.943 22 Q CB 0.851 29.463 28.738 -0.210 0.000 1.064 22 Q HN 0.445 nan 8.270 nan 0.000 0.511 23 G N 1.766 110.303 108.800 -0.437 0.000 2.160 23 G HA2 -0.251 3.710 3.960 0.002 0.000 0.251 23 G HA3 -0.251 3.710 3.960 0.002 0.000 0.251 23 G C -0.212 174.124 174.900 -0.940 0.000 1.008 23 G CA 0.303 44.903 45.100 -0.834 0.000 0.724 23 G HN 0.363 nan 8.290 nan 0.000 0.514 24 D N -0.148 119.943 120.400 -0.516 0.000 2.631 24 D HA 0.363 5.004 4.640 0.002 0.000 0.227 24 D C 1.421 177.591 176.300 -0.216 0.000 1.146 24 D CA -0.638 53.200 54.000 -0.271 0.000 1.009 24 D CB -0.420 40.402 40.800 0.036 0.000 1.057 24 D HN 0.506 nan 8.370 nan 0.000 0.509 25 Y N 0.354 120.635 120.300 -0.031 0.000 2.181 25 Y HA -0.175 4.376 4.550 0.002 0.000 0.288 25 Y C 2.111 177.911 175.900 -0.167 0.000 1.146 25 Y CA 0.453 58.523 58.100 -0.050 0.000 1.164 25 Y CB 0.167 38.603 38.460 -0.040 0.000 0.982 25 Y HN 0.202 nan 8.280 nan 0.000 0.515 26 D N 0.417 120.792 120.400 -0.042 0.000 2.104 26 D HA -0.176 4.465 4.640 0.002 0.000 0.194 26 D C 1.832 177.948 176.300 -0.308 0.000 0.994 26 D CA 1.489 55.396 54.000 -0.155 0.000 0.830 26 D CB -0.244 40.487 40.800 -0.115 0.000 0.959 26 D HN 0.524 nan 8.370 nan 0.000 0.452 27 E N 0.637 120.612 120.200 -0.375 0.000 2.047 27 E HA -0.098 4.253 4.350 0.002 0.000 0.191 27 E C 2.209 178.127 176.600 -1.137 0.000 0.987 27 E CA 0.800 56.705 56.400 -0.824 0.000 0.799 27 E CB -0.085 29.201 29.700 -0.691 0.000 0.752 27 E HN 0.160 nan 8.360 nan 0.000 0.449 28 A N 1.573 124.067 122.820 -0.544 0.000 1.903 28 A HA -0.233 4.088 4.320 0.002 0.000 0.219 28 A C 2.204 179.478 177.584 -0.518 0.000 1.191 28 A CA 1.436 53.196 52.037 -0.463 0.000 0.638 28 A CB -0.772 18.205 19.000 -0.037 0.000 0.823 28 A HN 0.163 nan 8.150 nan 0.000 0.451 29 I N -0.872 119.500 120.570 -0.331 0.000 2.179 29 I HA -0.265 3.906 4.170 0.002 0.000 0.242 29 I C 2.595 178.543 176.117 -0.282 0.000 1.088 29 I CA 1.827 62.975 61.300 -0.253 0.000 1.357 29 I CB -0.317 37.446 38.000 -0.394 0.000 1.051 29 I HN 0.582 nan 8.210 nan 0.000 0.409 30 E N 0.683 120.631 120.200 -0.420 0.000 2.085 30 E HA -0.250 4.101 4.350 0.002 0.000 0.194 30 E C 2.211 178.662 176.600 -0.250 0.000 0.994 30 E CA 1.631 57.817 56.400 -0.357 0.000 0.801 30 E CB -0.202 29.256 29.700 -0.404 0.000 0.743 30 E HN 0.596 nan 8.360 nan 0.000 0.453 31 Y N -1.440 118.707 120.300 -0.255 0.000 2.263 31 Y HA -0.154 4.398 4.550 0.002 0.000 0.292 31 Y C 2.117 177.930 175.900 -0.146 0.000 1.130 31 Y CA 0.544 58.535 58.100 -0.180 0.000 1.179 31 Y CB -0.233 38.190 38.460 -0.062 0.000 0.998 31 Y HN 0.109 nan 8.280 nan 0.000 0.532 32 Y N 0.713 121.016 120.300 0.006 0.000 2.181 32 Y HA -0.307 4.244 4.550 0.002 0.000 0.288 32 Y C 2.544 178.311 175.900 -0.222 0.000 1.146 32 Y CA 1.030 59.085 58.100 -0.074 0.000 1.164 32 Y CB -0.277 38.102 38.460 -0.136 0.000 0.982 32 Y HN 0.188 nan 8.280 nan 0.000 0.515 33 Q N 0.111 119.840 119.800 -0.118 0.000 2.084 33 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 33 Q C 2.138 177.973 176.000 -0.274 0.000 0.978 33 Q CA 1.042 56.712 55.803 -0.223 0.000 0.844 33 Q CB -0.047 28.582 28.738 -0.182 0.000 0.898 33 Q HN 0.273 nan 8.270 nan 0.000 0.426 34 K N 0.509 120.679 120.400 -0.384 0.000 2.057 34 K HA -0.085 4.236 4.320 0.002 0.000 0.207 34 K C 2.010 178.348 176.600 -0.437 0.000 1.049 34 K CA 1.206 57.106 56.287 -0.645 0.000 0.931 34 K CB -0.492 31.073 32.500 -1.559 0.000 0.714 34 K HN 0.183 nan 8.250 nan 0.000 0.440 35 A N 1.406 124.116 122.820 -0.182 0.000 1.883 35 A HA -0.126 4.195 4.320 0.002 0.000 0.217 35 A C 2.315 179.848 177.584 -0.084 0.000 1.186 35 A CA 1.357 53.420 52.037 0.043 0.000 0.624 35 A CB -0.677 18.456 19.000 0.223 0.000 0.822 35 A HN 0.209 nan 8.150 nan 0.000 0.444 36 L N -0.905 120.185 121.223 -0.222 0.000 2.291 36 L HA -0.124 4.217 4.340 0.002 0.000 0.214 36 L C 2.426 179.180 176.870 -0.193 0.000 1.120 36 L CA 0.975 55.607 54.840 -0.347 0.000 0.799 36 L CB -0.468 41.132 42.059 -0.765 0.000 0.925 36 L HN 0.471 nan 8.230 nan 0.000 0.446 37 E N 0.263 120.364 120.200 -0.164 0.000 2.110 37 E HA -0.203 4.148 4.350 0.002 0.000 0.193 37 E C 2.187 178.759 176.600 -0.046 0.000 0.988 37 E CA 1.122 57.466 56.400 -0.094 0.000 0.804 37 E CB 0.010 29.636 29.700 -0.123 0.000 0.745 37 E HN 0.494 nan 8.360 nan 0.000 0.458 38 L N -0.217 120.982 121.223 -0.040 0.000 2.354 38 L HA 0.060 4.401 4.340 0.002 0.000 0.212 38 L C 0.623 177.504 176.870 0.017 0.000 1.091 38 L CA 0.295 55.142 54.840 0.011 0.000 0.828 38 L CB 0.459 42.554 42.059 0.060 0.000 0.973 38 L HN -0.011 nan 8.230 nan 0.000 0.461 39 D N -0.365 120.033 120.400 -0.004 0.000 2.472 39 D HA 0.148 4.789 4.640 0.002 0.000 0.248 39 D C -2.042 174.253 176.300 -0.009 0.000 1.271 39 D CA -1.667 52.334 54.000 0.003 0.000 0.888 39 D CB 1.146 41.946 40.800 -0.000 0.000 1.337 39 D HN -0.173 nan 8.370 nan 0.000 0.526 40 P HA -0.008 nan 4.420 nan 0.000 0.239 40 P C 0.399 177.875 177.300 0.294 0.000 1.184 40 P CA 0.342 63.549 63.100 0.179 0.000 0.760 40 P CB 0.318 32.161 31.700 0.239 0.000 0.884 41 N N -0.274 118.515 118.700 0.148 0.000 2.336 41 N HA -0.021 4.720 4.740 0.002 0.000 0.189 41 N C 0.459 176.032 175.510 0.105 0.000 1.113 41 N CA 0.226 53.359 53.050 0.138 0.000 0.858 41 N CB -0.455 38.074 38.487 0.070 0.000 0.970 41 N HN 0.105 nan 8.380 nan 0.000 0.471 42 N N 1.526 120.251 118.700 0.042 0.000 2.482 42 N HA 0.161 4.902 4.740 0.002 0.000 0.242 42 N C 0.780 176.307 175.510 0.028 0.000 1.100 42 N CA -0.149 52.856 53.050 -0.075 0.000 0.946 42 N CB 0.816 39.155 38.487 -0.247 0.000 1.227 42 N HN 0.045 nan 8.380 nan 0.000 0.508 43 A N 3.895 126.773 122.820 0.095 0.000 1.972 43 A HA -0.109 4.212 4.320 0.002 0.000 0.219 43 A C 1.783 179.450 177.584 0.138 0.000 1.169 43 A CA 1.094 53.238 52.037 0.179 0.000 0.635 43 A CB -0.156 18.886 19.000 0.069 0.000 0.810 43 A HN 0.692 nan 8.150 nan 0.000 0.446 44 E N -0.039 120.169 120.200 0.014 0.000 2.150 44 E HA -0.091 4.260 4.350 0.002 0.000 0.193 44 E C 2.279 178.903 176.600 0.040 0.000 0.985 44 E CA 1.021 57.465 56.400 0.074 0.000 0.814 44 E CB -0.398 29.325 29.700 0.039 0.000 0.752 44 E HN 0.616 nan 8.360 nan 0.000 0.466 45 A N 0.759 123.478 122.820 -0.169 0.000 1.873 45 A HA -0.142 4.179 4.320 0.002 0.000 0.215 45 A C 1.963 179.349 177.584 -0.329 0.000 1.186 45 A CA 0.981 52.871 52.037 -0.244 0.000 0.616 45 A CB -1.105 17.744 19.000 -0.252 0.000 0.823 45 A HN 0.284 nan 8.150 nan 0.000 0.442 46 W N -1.548 119.679 121.300 -0.121 0.000 2.338 46 W HA -0.222 4.439 4.660 0.001 0.000 0.304 46 W C 2.193 178.695 176.519 -0.029 0.000 1.212 46 W CA 1.387 58.682 57.345 -0.082 0.000 1.264 46 W CB -0.581 28.881 29.460 0.005 0.000 1.142 46 W HN 0.557 nan 8.180 nan 0.000 0.512 47 Y N 1.399 121.772 120.300 0.121 0.000 2.163 47 Y HA -0.199 4.352 4.550 0.002 0.000 0.288 47 Y C 1.786 177.691 175.900 0.009 0.000 1.136 47 Y CA 2.148 60.331 58.100 0.139 0.000 1.147 47 Y CB -1.064 37.443 38.460 0.078 0.000 0.987 47 Y HN -0.038 nan 8.280 nan 0.000 0.509 48 N N -0.212 118.223 118.700 -0.441 0.000 2.331 48 N HA -0.123 4.618 4.740 0.002 0.000 0.180 48 N C 1.647 176.726 175.510 -0.718 0.000 1.019 48 N CA 0.800 53.367 53.050 -0.804 0.000 0.881 48 N CB -0.190 37.751 38.487 -0.909 0.000 0.972 48 N HN 0.300 nan 8.380 nan 0.000 0.435 49 L N 0.974 121.822 121.223 -0.625 0.000 2.017 49 L HA -0.009 4.332 4.340 0.002 0.000 0.208 49 L C 2.161 179.005 176.870 -0.043 0.000 1.073 49 L CA 1.699 56.386 54.840 -0.254 0.000 0.745 49 L CB -1.119 40.754 42.059 -0.310 0.000 0.894 49 L HN 0.123 nan 8.230 nan 0.000 0.432 50 G N -0.879 107.879 108.800 -0.070 0.000 2.446 50 G HA2 -0.353 3.608 3.960 0.002 0.000 0.217 50 G HA3 -0.353 3.608 3.960 0.002 0.000 0.217 50 G C 1.408 176.154 174.900 -0.256 0.000 1.168 50 G CA 1.143 46.071 45.100 -0.286 0.000 0.771 50 G HN 0.603 nan 8.290 nan 0.000 0.551 51 N N 0.858 119.462 118.700 -0.160 0.000 2.069 51 N HA -0.094 4.647 4.740 0.002 0.000 0.191 51 N C 2.572 178.143 175.510 0.101 0.000 1.031 51 N CA 1.013 54.060 53.050 -0.005 0.000 0.852 51 N CB -0.198 38.155 38.487 -0.224 0.000 1.018 51 N HN 0.369 nan 8.380 nan 0.000 0.423 52 A N 0.502 123.353 122.820 0.051 0.000 1.902 52 A HA -0.171 4.150 4.320 0.002 0.000 0.217 52 A C 1.791 179.291 177.584 -0.140 0.000 1.181 52 A CA 1.238 53.303 52.037 0.047 0.000 0.623 52 A CB -0.995 18.094 19.000 0.147 0.000 0.818 52 A HN 0.382 nan 8.150 nan 0.000 0.443 53 Y N -2.378 117.900 120.300 -0.036 0.000 2.242 53 Y HA -0.229 4.322 4.550 0.002 0.000 0.291 53 Y C 2.316 178.152 175.900 -0.106 0.000 1.137 53 Y CA 1.797 59.858 58.100 -0.066 0.000 1.181 53 Y CB -0.438 38.007 38.460 -0.024 0.000 0.989 53 Y HN 0.510 nan 8.280 nan 0.000 0.527 54 Y N 1.100 121.403 120.300 0.005 0.000 2.128 54 Y HA -0.276 4.275 4.550 0.002 0.000 0.284 54 Y C 2.110 177.991 175.900 -0.032 0.000 1.154 54 Y CA 1.438 59.572 58.100 0.057 0.000 1.149 54 Y CB -0.016 38.558 38.460 0.189 0.000 0.976 54 Y HN -0.151 nan 8.280 nan 0.000 0.505 55 K N 0.416 120.842 120.400 0.044 0.000 2.280 55 K HA -0.152 4.169 4.320 0.002 0.000 0.202 55 K C 1.650 178.090 176.600 -0.267 0.000 1.047 55 K CA 1.301 57.457 56.287 -0.218 0.000 0.942 55 K CB -0.301 31.715 32.500 -0.807 0.000 0.739 55 K HN 0.603 nan 8.250 nan 0.000 0.457 56 Q N -0.692 118.951 119.800 -0.261 0.000 2.425 56 Q HA 0.062 4.404 4.340 0.002 0.000 0.204 56 Q C 0.617 176.490 176.000 -0.212 0.000 0.933 56 Q CA 0.490 56.203 55.803 -0.150 0.000 0.939 56 Q CB 0.441 29.122 28.738 -0.096 0.000 1.044 56 Q HN 0.469 nan 8.270 nan 0.000 0.513 57 G N 1.634 110.199 108.800 -0.391 0.000 2.143 57 G HA2 -0.184 3.777 3.960 0.002 0.000 0.249 57 G HA3 -0.184 3.777 3.960 0.002 0.000 0.249 57 G C -0.419 173.837 174.900 -1.072 0.000 0.981 57 G CA 0.056 44.674 45.100 -0.803 0.000 0.665 57 G HN 0.284 nan 8.290 nan 0.000 0.528 58 D N 0.240 120.259 120.400 -0.634 0.000 2.564 58 D HA 0.375 5.016 4.640 0.002 0.000 0.226 58 D C 1.191 177.271 176.300 -0.367 0.000 1.149 58 D CA -0.415 53.353 54.000 -0.388 0.000 0.994 58 D CB -0.169 40.604 40.800 -0.045 0.000 1.029 58 D HN 0.503 nan 8.370 nan 0.000 0.517 59 Y N 0.250 120.454 120.300 -0.161 0.000 2.293 59 Y HA -0.156 4.395 4.550 0.002 0.000 0.291 59 Y C 2.072 177.845 175.900 -0.212 0.000 1.137 59 Y CA 0.273 58.261 58.100 -0.187 0.000 1.202 59 Y CB 0.209 38.551 38.460 -0.196 0.000 0.990 59 Y HN 0.122 nan 8.280 nan 0.000 0.537 60 D N 0.597 120.935 120.400 -0.102 0.000 2.104 60 D HA -0.166 4.475 4.640 0.002 0.000 0.194 60 D C 1.806 177.923 176.300 -0.306 0.000 0.994 60 D CA 1.611 55.498 54.000 -0.188 0.000 0.830 60 D CB -0.168 40.533 40.800 -0.165 0.000 0.959 60 D HN 0.420 nan 8.370 nan 0.000 0.452 61 E N 0.848 120.821 120.200 -0.378 0.000 2.072 61 E HA -0.058 4.293 4.350 0.002 0.000 0.191 61 E C 2.051 178.354 176.600 -0.495 0.000 0.985 61 E CA 1.038 57.069 56.400 -0.614 0.000 0.801 61 E CB -0.342 28.771 29.700 -0.977 0.000 0.750 61 E HN 0.231 nan 8.360 nan 0.000 0.452 62 A N 0.849 123.504 122.820 -0.274 0.000 1.883 62 A HA -0.215 4.106 4.320 0.002 0.000 0.217 62 A C 2.274 179.587 177.584 -0.451 0.000 1.186 62 A CA 1.455 53.289 52.037 -0.338 0.000 0.624 62 A CB -0.801 18.134 19.000 -0.108 0.000 0.822 62 A HN 0.213 nan 8.150 nan 0.000 0.444 63 I N -0.766 119.637 120.570 -0.278 0.000 2.163 63 I HA -0.307 3.864 4.170 0.002 0.000 0.243 63 I C 2.610 178.570 176.117 -0.262 0.000 1.085 63 I CA 2.014 63.160 61.300 -0.257 0.000 1.347 63 I CB -0.328 37.419 38.000 -0.422 0.000 1.044 63 I HN 0.551 nan 8.210 nan 0.000 0.408 64 E N 0.312 120.271 120.200 -0.401 0.000 2.051 64 E HA -0.240 4.111 4.350 0.002 0.000 0.192 64 E C 2.206 178.569 176.600 -0.394 0.000 0.991 64 E CA 1.604 57.724 56.400 -0.467 0.000 0.799 64 E CB -0.137 29.128 29.700 -0.724 0.000 0.748 64 E HN 0.552 nan 8.360 nan 0.000 0.449 65 Y N -1.466 118.742 120.300 -0.153 0.000 2.286 65 Y HA -0.112 4.439 4.550 0.002 0.000 0.293 65 Y C 2.011 177.904 175.900 -0.012 0.000 1.124 65 Y CA 0.718 58.792 58.100 -0.043 0.000 1.178 65 Y CB -0.129 38.372 38.460 0.068 0.000 1.010 65 Y HN 0.128 nan 8.280 nan 0.000 0.536 66 Y N 0.504 120.850 120.300 0.076 0.000 2.181 66 Y HA -0.317 4.234 4.550 0.002 0.000 0.288 66 Y C 2.469 178.262 175.900 -0.179 0.000 1.146 66 Y CA 0.912 59.003 58.100 -0.014 0.000 1.164 66 Y CB -0.231 38.195 38.460 -0.057 0.000 0.982 66 Y HN 0.193 nan 8.280 nan 0.000 0.515 67 Q N 0.040 119.802 119.800 -0.063 0.000 2.124 67 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 67 Q C 2.094 177.959 176.000 -0.225 0.000 0.977 67 Q CA 1.430 57.124 55.803 -0.180 0.000 0.850 67 Q CB -0.141 28.511 28.738 -0.143 0.000 0.901 67 Q HN 0.173 nan 8.270 nan 0.000 0.429 68 K N 1.033 121.275 120.400 -0.264 0.000 2.062 68 K HA -0.051 4.270 4.320 0.002 0.000 0.205 68 K C 1.806 178.163 176.600 -0.405 0.000 1.051 68 K CA 1.334 57.335 56.287 -0.477 0.000 0.941 68 K CB -0.450 31.502 32.500 -0.912 0.000 0.719 68 K HN 0.148 nan 8.250 nan 0.000 0.440 69 A N 0.578 123.290 122.820 -0.181 0.000 1.902 69 A HA -0.095 4.226 4.320 0.002 0.000 0.217 69 A C 2.195 179.690 177.584 -0.149 0.000 1.181 69 A CA 1.627 53.645 52.037 -0.031 0.000 0.623 69 A CB -0.680 18.416 19.000 0.159 0.000 0.818 69 A HN 0.319 nan 8.150 nan 0.000 0.443 70 L N -0.730 120.334 121.223 -0.265 0.000 2.291 70 L HA -0.112 4.229 4.340 0.002 0.000 0.214 70 L C 2.459 179.191 176.870 -0.230 0.000 1.120 70 L CA 0.867 55.469 54.840 -0.396 0.000 0.799 70 L CB -0.378 41.201 42.059 -0.800 0.000 0.925 70 L HN 0.464 nan 8.230 nan 0.000 0.446 71 E N 0.217 120.303 120.200 -0.190 0.000 2.077 71 E HA -0.206 4.145 4.350 0.002 0.000 0.193 71 E C 2.286 178.838 176.600 -0.080 0.000 0.989 71 E CA 1.114 57.446 56.400 -0.114 0.000 0.800 71 E CB -0.080 29.538 29.700 -0.137 0.000 0.746 71 E HN 0.484 nan 8.360 nan 0.000 0.452 72 L N 0.340 121.506 121.223 -0.096 0.000 2.072 72 L HA -0.073 4.268 4.340 0.002 0.000 0.205 72 L C 0.962 177.816 176.870 -0.027 0.000 1.079 72 L CA 0.657 55.472 54.840 -0.042 0.000 0.752 72 L CB 0.183 42.236 42.059 -0.009 0.000 0.906 72 L HN 0.023 nan 8.230 nan 0.000 0.436 73 D N -0.739 119.630 120.400 -0.052 0.000 2.363 73 D HA 0.166 4.808 4.640 0.002 0.000 0.258 73 D C -2.046 174.222 176.300 -0.054 0.000 1.259 73 D CA -2.004 51.972 54.000 -0.040 0.000 0.921 73 D CB 1.163 41.933 40.800 -0.049 0.000 1.201 73 D HN -0.142 nan 8.370 nan 0.000 0.524 74 P HA 0.028 nan 4.420 nan 0.000 0.239 74 P C 0.326 177.816 177.300 0.317 0.000 1.184 74 P CA 0.365 63.565 63.100 0.167 0.000 0.760 74 P CB 0.274 32.116 31.700 0.237 0.000 0.884 75 N N -0.625 118.167 118.700 0.152 0.000 2.280 75 N HA -0.014 4.727 4.740 0.002 0.000 0.192 75 N C 0.420 176.000 175.510 0.116 0.000 1.109 75 N CA 0.162 53.301 53.050 0.149 0.000 0.855 75 N CB -0.299 38.234 38.487 0.076 0.000 0.974 75 N HN 0.095 nan 8.380 nan 0.000 0.482 76 N N 1.774 120.492 118.700 0.029 0.000 2.555 76 N HA 0.193 4.934 4.740 0.002 0.000 0.244 76 N C 0.810 176.337 175.510 0.028 0.000 1.114 76 N CA -0.164 52.838 53.050 -0.081 0.000 0.963 76 N CB 0.864 39.178 38.487 -0.287 0.000 1.276 76 N HN 0.051 nan 8.380 nan 0.000 0.510 77 A N 3.856 126.758 122.820 0.138 0.000 1.908 77 A HA -0.165 4.156 4.320 0.002 0.000 0.218 77 A C 1.794 179.494 177.584 0.193 0.000 1.181 77 A CA 1.424 53.604 52.037 0.238 0.000 0.627 77 A CB -0.309 18.773 19.000 0.136 0.000 0.818 77 A HN 0.782 nan 8.150 nan 0.000 0.445 78 E N -0.233 120.006 120.200 0.066 0.000 2.150 78 E HA -0.066 4.285 4.350 0.002 0.000 0.193 78 E C 2.264 178.893 176.600 0.047 0.000 0.985 78 E CA 0.824 57.300 56.400 0.126 0.000 0.814 78 E CB -0.287 29.483 29.700 0.116 0.000 0.752 78 E HN 0.637 nan 8.360 nan 0.000 0.466 79 A N 0.813 123.487 122.820 -0.244 0.000 1.898 79 A HA -0.160 4.161 4.320 0.002 0.000 0.216 79 A C 1.748 179.149 177.584 -0.304 0.000 1.181 79 A CA 1.002 52.812 52.037 -0.377 0.000 0.620 79 A CB -0.990 17.662 19.000 -0.581 0.000 0.819 79 A HN 0.351 nan 8.150 nan 0.000 0.442 80 W N -1.495 119.749 121.300 -0.092 0.000 2.338 80 W HA -0.211 4.450 4.660 0.002 0.000 0.304 80 W C 2.199 178.760 176.519 0.070 0.000 1.212 80 W CA 1.360 58.695 57.345 -0.017 0.000 1.264 80 W CB -0.599 28.903 29.460 0.071 0.000 1.142 80 W HN 0.559 nan 8.180 nan 0.000 0.512 81 Y N 1.941 122.390 120.300 0.248 0.000 2.114 81 Y HA -0.280 4.271 4.550 0.002 0.000 0.284 81 Y C 2.121 178.113 175.900 0.152 0.000 1.143 81 Y CA 2.059 60.314 58.100 0.258 0.000 1.135 81 Y CB -1.060 37.509 38.460 0.182 0.000 0.980 81 Y HN -0.126 nan 8.280 nan 0.000 0.499 82 N N 0.515 119.034 118.700 -0.302 0.000 2.166 82 N HA -0.169 4.572 4.740 0.002 0.000 0.186 82 N C 1.882 177.152 175.510 -0.399 0.000 1.019 82 N CA 1.424 54.136 53.050 -0.564 0.000 0.856 82 N CB -0.615 37.451 38.487 -0.701 0.000 0.993 82 N HN 0.412 nan 8.380 nan 0.000 0.426 83 L N 1.359 122.368 121.223 -0.357 0.000 2.017 83 L HA 0.007 4.348 4.340 0.002 0.000 0.208 83 L C 2.180 179.121 176.870 0.117 0.000 1.073 83 L CA 1.736 56.535 54.840 -0.070 0.000 0.745 83 L CB -1.234 40.707 42.059 -0.197 0.000 0.894 83 L HN 0.129 nan 8.230 nan 0.000 0.432 84 G N -0.666 108.178 108.800 0.074 0.000 2.513 84 G HA2 -0.385 3.576 3.960 0.002 0.000 0.219 84 G HA3 -0.385 3.576 3.960 0.002 0.000 0.219 84 G C 1.437 176.277 174.900 -0.100 0.000 1.160 84 G CA 1.258 46.239 45.100 -0.198 0.000 0.767 84 G HN 0.609 nan 8.290 nan 0.000 0.571 85 N N 0.798 119.514 118.700 0.026 0.000 2.120 85 N HA -0.045 4.696 4.740 0.002 0.000 0.188 85 N C 2.588 178.255 175.510 0.263 0.000 1.024 85 N CA 0.847 53.995 53.050 0.163 0.000 0.852 85 N CB -0.184 38.281 38.487 -0.037 0.000 1.003 85 N HN 0.377 nan 8.380 nan 0.000 0.424 86 A N 0.583 123.577 122.820 0.290 0.000 1.902 86 A HA -0.163 4.159 4.320 0.002 0.000 0.217 86 A C 1.753 179.324 177.584 -0.022 0.000 1.181 86 A CA 1.189 53.336 52.037 0.183 0.000 0.623 86 A CB -0.951 18.217 19.000 0.280 0.000 0.818 86 A HN 0.367 nan 8.150 nan 0.000 0.443 87 Y N -2.317 118.032 120.300 0.082 0.000 2.200 87 Y HA -0.241 4.310 4.550 0.002 0.000 0.290 87 Y C 2.335 178.208 175.900 -0.045 0.000 1.137 87 Y CA 1.807 59.920 58.100 0.023 0.000 1.163 87 Y CB -0.483 38.022 38.460 0.075 0.000 0.988 87 Y HN 0.507 nan 8.280 nan 0.000 0.518 88 Y N 1.210 121.554 120.300 0.073 0.000 2.165 88 Y HA -0.299 4.252 4.550 0.002 0.000 0.286 88 Y C 2.201 178.062 175.900 -0.064 0.000 1.155 88 Y CA 1.567 59.711 58.100 0.074 0.000 1.164 88 Y CB -0.090 38.531 38.460 0.269 0.000 0.978 88 Y HN -0.139 nan 8.280 nan 0.000 0.513 89 K N -0.088 120.349 120.400 0.061 0.000 2.147 89 K HA -0.165 4.157 4.320 0.002 0.000 0.205 89 K C 1.712 178.164 176.600 -0.246 0.000 1.049 89 K CA 1.181 57.316 56.287 -0.253 0.000 0.936 89 K CB -0.283 31.574 32.500 -1.071 0.000 0.722 89 K HN 0.468 nan 8.250 nan 0.000 0.446 90 Q N -0.675 119.004 119.800 -0.201 0.000 2.444 90 Q HA 0.044 4.385 4.340 0.002 0.000 0.206 90 Q C 0.985 176.851 176.000 -0.224 0.000 0.948 90 Q CA 0.733 56.458 55.803 -0.129 0.000 0.946 90 Q CB 0.439 29.140 28.738 -0.062 0.000 1.027 90 Q HN 0.543 nan 8.270 nan 0.000 0.513 91 G N 1.472 109.997 108.800 -0.459 0.000 2.159 91 G HA2 -0.234 3.727 3.960 0.002 0.000 0.256 91 G HA3 -0.234 3.727 3.960 0.002 0.000 0.256 91 G C -0.008 174.323 174.900 -0.949 0.000 0.977 91 G CA 0.270 44.848 45.100 -0.870 0.000 0.652 91 G HN 0.340 nan 8.290 nan 0.000 0.531 92 D N 0.137 120.230 120.400 -0.511 0.000 2.551 92 D HA 0.360 5.001 4.640 0.002 0.000 0.223 92 D C 1.319 177.465 176.300 -0.258 0.000 1.144 92 D CA -0.549 53.294 54.000 -0.261 0.000 1.025 92 D CB -0.445 40.366 40.800 0.018 0.000 1.085 92 D HN 0.488 nan 8.370 nan 0.000 0.506 93 Y N 0.624 120.898 120.300 -0.042 0.000 2.293 93 Y HA -0.168 4.383 4.550 0.002 0.000 0.291 93 Y C 2.334 178.218 175.900 -0.027 0.000 1.137 93 Y CA 0.817 58.902 58.100 -0.025 0.000 1.202 93 Y CB 0.131 38.565 38.460 -0.044 0.000 0.990 93 Y HN 0.338 nan 8.280 nan 0.000 0.537 94 D N 0.449 120.879 120.400 0.049 0.000 2.092 94 D HA -0.205 4.437 4.640 0.002 0.000 0.193 94 D C 1.499 177.706 176.300 -0.155 0.000 0.994 94 D CA 1.394 55.370 54.000 -0.039 0.000 0.828 94 D CB -0.419 40.342 40.800 -0.066 0.000 0.963 94 D HN 0.332 nan 8.370 nan 0.000 0.450 95 E N 1.157 121.204 120.200 -0.255 0.000 2.077 95 E HA -0.102 4.249 4.350 0.002 0.000 0.193 95 E C 2.332 178.707 176.600 -0.376 0.000 0.989 95 E CA 1.115 57.213 56.400 -0.504 0.000 0.800 95 E CB -0.415 28.747 29.700 -0.897 0.000 0.746 95 E HN 0.423 nan 8.360 nan 0.000 0.452 96 A N 1.294 124.035 122.820 -0.131 0.000 1.908 96 A HA -0.193 4.129 4.320 0.002 0.000 0.218 96 A C 2.341 179.784 177.584 -0.234 0.000 1.181 96 A CA 1.365 53.323 52.037 -0.132 0.000 0.627 96 A CB -0.739 18.312 19.000 0.085 0.000 0.818 96 A HN 0.192 nan 8.150 nan 0.000 0.445 97 I N -0.831 119.735 120.570 -0.007 0.000 2.179 97 I HA -0.267 3.904 4.170 0.002 0.000 0.242 97 I C 2.557 178.652 176.117 -0.037 0.000 1.088 97 I CA 1.850 63.204 61.300 0.089 0.000 1.357 97 I CB -0.299 37.752 38.000 0.085 0.000 1.051 97 I HN 0.463 nan 8.210 nan 0.000 0.409 98 E N 0.784 120.846 120.200 -0.230 0.000 2.058 98 E HA -0.253 4.098 4.350 0.002 0.000 0.194 98 E C 2.057 178.487 176.600 -0.285 0.000 0.997 98 E CA 1.921 58.109 56.400 -0.354 0.000 0.801 98 E CB -0.357 28.958 29.700 -0.641 0.000 0.746 98 E HN 0.564 nan 8.360 nan 0.000 0.450 99 Y N -1.590 118.680 120.300 -0.050 0.000 2.337 99 Y HA -0.103 4.448 4.550 0.002 0.000 0.293 99 Y C 1.998 177.960 175.900 0.102 0.000 1.123 99 Y CA 0.871 59.000 58.100 0.049 0.000 1.201 99 Y CB -0.187 38.364 38.460 0.152 0.000 1.011 99 Y HN 0.121 nan 8.280 nan 0.000 0.545 100 Y N 0.286 120.740 120.300 0.256 0.000 2.224 100 Y HA -0.307 4.244 4.550 0.002 0.000 0.289 100 Y C 2.438 178.397 175.900 0.098 0.000 1.146 100 Y CA 0.942 59.165 58.100 0.206 0.000 1.182 100 Y CB -0.225 38.347 38.460 0.187 0.000 0.983 100 Y HN 0.185 nan 8.280 nan 0.000 0.524 101 Q N 0.000 119.911 119.800 0.184 0.000 2.119 101 Q HA -0.206 4.135 4.340 0.002 0.000 0.201 101 Q C 2.107 178.090 176.000 -0.029 0.000 0.972 101 Q CA 1.333 57.169 55.803 0.055 0.000 0.847 101 Q CB -0.077 28.659 28.738 -0.002 0.000 0.903 101 Q HN 0.156 nan 8.270 nan 0.000 0.433 102 K N 1.141 121.481 120.400 -0.099 0.000 2.026 102 K HA -0.110 4.212 4.320 0.002 0.000 0.208 102 K C 1.843 178.304 176.600 -0.231 0.000 1.048 102 K CA 1.518 57.611 56.287 -0.324 0.000 0.929 102 K CB -0.585 31.470 32.500 -0.742 0.000 0.713 102 K HN 0.157 nan 8.250 nan 0.000 0.439 103 A N 0.707 123.528 122.820 0.002 0.000 1.892 103 A HA -0.165 4.156 4.320 0.002 0.000 0.218 103 A C 2.284 179.904 177.584 0.060 0.000 1.188 103 A CA 1.926 54.049 52.037 0.143 0.000 0.631 103 A CB -0.821 18.380 19.000 0.334 0.000 0.822 103 A HN 0.352 nan 8.150 nan 0.000 0.447 104 L N -1.167 120.084 121.223 0.046 0.000 2.217 104 L HA -0.127 4.215 4.340 0.002 0.000 0.211 104 L C 2.520 179.381 176.870 -0.015 0.000 1.107 104 L CA 1.057 55.904 54.840 0.013 0.000 0.783 104 L CB -0.383 41.687 42.059 0.019 0.000 0.919 104 L HN 0.486 nan 8.230 nan 0.000 0.442 105 E N -0.180 119.996 120.200 -0.040 0.000 2.110 105 E HA -0.219 4.132 4.350 0.002 0.000 0.193 105 E C 2.051 178.628 176.600 -0.038 0.000 0.988 105 E CA 1.045 57.413 56.400 -0.053 0.000 0.804 105 E CB 0.093 29.738 29.700 -0.092 0.000 0.745 105 E HN 0.275 nan 8.360 nan 0.000 0.458 106 L N 0.368 121.573 121.223 -0.031 0.000 2.162 106 L HA 0.010 4.351 4.340 0.002 0.000 0.205 106 L C 0.668 177.545 176.870 0.011 0.000 1.086 106 L CA 1.124 55.965 54.840 0.002 0.000 0.778 106 L CB 0.197 42.281 42.059 0.041 0.000 0.928 106 L HN -0.049 nan 8.230 nan 0.000 0.446 107 D N -1.369 119.037 120.400 0.009 0.000 2.375 107 D HA 0.251 4.892 4.640 0.002 0.000 0.259 107 D C -2.113 174.175 176.300 -0.020 0.000 1.235 107 D CA -1.923 52.075 54.000 -0.003 0.000 0.924 107 D CB 1.453 42.251 40.800 -0.002 0.000 1.143 107 D HN -0.115 nan 8.370 nan 0.000 0.529 108 P HA 0.027 nan 4.420 nan 0.000 0.234 108 P C 0.534 177.810 177.300 -0.039 0.000 1.167 108 P CA 0.437 63.521 63.100 -0.027 0.000 0.763 108 P CB 0.326 32.013 31.700 -0.022 0.000 0.835 109 N N -1.070 117.604 118.700 -0.044 0.000 2.336 109 N HA -0.020 4.721 4.740 0.002 0.000 0.189 109 N C 0.427 175.888 175.510 -0.081 0.000 1.113 109 N CA 0.283 53.302 53.050 -0.051 0.000 0.858 109 N CB -0.630 37.834 38.487 -0.038 0.000 0.970 109 N HN 0.070 nan 8.380 nan 0.000 0.471 110 N N 1.640 120.274 118.700 -0.111 0.000 2.466 110 N HA 0.117 4.858 4.740 0.002 0.000 0.263 110 N C 0.808 176.205 175.510 -0.189 0.000 1.178 110 N CA -0.106 52.827 53.050 -0.194 0.000 0.983 110 N CB 0.594 38.908 38.487 -0.288 0.000 1.331 110 N HN 0.088 nan 8.380 nan 0.000 0.500 111 A N 3.702 126.434 122.820 -0.147 0.000 1.972 111 A HA -0.114 4.207 4.320 0.002 0.000 0.219 111 A C 1.850 179.352 177.584 -0.137 0.000 1.169 111 A CA 1.084 53.052 52.037 -0.115 0.000 0.635 111 A CB -0.149 18.804 19.000 -0.078 0.000 0.810 111 A HN 0.699 nan 8.150 nan 0.000 0.446 112 E N -0.134 119.958 120.200 -0.181 0.000 2.106 112 E HA -0.122 4.229 4.350 0.002 0.000 0.192 112 E C 2.325 178.813 176.600 -0.186 0.000 0.984 112 E CA 0.999 57.309 56.400 -0.149 0.000 0.806 112 E CB -0.307 29.336 29.700 -0.097 0.000 0.750 112 E HN 0.622 nan 8.360 nan 0.000 0.458 113 A N 1.912 124.546 122.820 -0.311 0.000 1.898 113 A HA -0.202 4.119 4.320 0.002 0.000 0.216 113 A C 2.044 179.460 177.584 -0.279 0.000 1.181 113 A CA 1.473 53.348 52.037 -0.269 0.000 0.620 113 A CB -0.283 18.634 19.000 -0.139 0.000 0.819 113 A HN 0.064 nan 8.150 nan 0.000 0.442 114 K N -0.595 119.704 120.400 -0.169 0.000 2.063 114 K HA -0.209 4.112 4.320 0.002 0.000 0.208 114 K C 2.387 178.916 176.600 -0.119 0.000 1.048 114 K CA 1.715 57.934 56.287 -0.113 0.000 0.928 114 K CB -0.165 32.289 32.500 -0.077 0.000 0.713 114 K HN 0.691 nan 8.250 nan 0.000 0.442 115 Q N 0.744 120.466 119.800 -0.130 0.000 2.079 115 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 115 Q C 1.559 177.480 176.000 -0.130 0.000 0.974 115 Q CA 1.402 57.145 55.803 -0.100 0.000 0.840 115 Q CB 0.117 28.806 28.738 -0.081 0.000 0.898 115 Q HN 0.246 nan 8.270 nan 0.000 0.430 116 N N 0.727 119.276 118.700 -0.251 0.000 2.188 116 N HA -0.147 4.595 4.740 0.002 0.000 0.184 116 N C 1.689 177.085 175.510 -0.190 0.000 1.018 116 N CA 0.793 53.647 53.050 -0.327 0.000 0.858 116 N CB -0.388 37.755 38.487 -0.573 0.000 0.989 116 N HN 0.227 nan 8.380 nan 0.000 0.426 117 L N 0.945 121.996 121.223 -0.286 0.000 2.012 117 L HA -0.021 4.320 4.340 0.002 0.000 0.210 117 L C 1.998 178.923 176.870 0.091 0.000 1.073 117 L CA 1.961 56.842 54.840 0.068 0.000 0.748 117 L CB -1.152 40.937 42.059 0.051 0.000 0.891 117 L HN 0.166 nan 8.230 nan 0.000 0.431 118 G N -0.677 108.134 108.800 0.018 0.000 2.418 118 G HA2 -0.342 3.619 3.960 0.002 0.000 0.217 118 G HA3 -0.342 3.619 3.960 0.002 0.000 0.217 118 G C 1.573 176.497 174.900 0.040 0.000 1.158 118 G CA 0.770 45.882 45.100 0.022 0.000 0.771 118 G HN 0.551 nan 8.290 nan 0.000 0.545 119 N N 1.194 119.928 118.700 0.057 0.000 2.142 119 N HA -0.074 4.668 4.740 0.002 0.000 0.186 119 N C 2.539 178.110 175.510 0.101 0.000 1.023 119 N CA 1.223 54.324 53.050 0.086 0.000 0.852 119 N CB -0.165 38.395 38.487 0.122 0.000 0.998 119 N HN 0.227 nan 8.380 nan 0.000 0.424 120 A N 1.401 124.359 122.820 0.231 0.000 1.933 120 A HA -0.126 4.195 4.320 0.002 0.000 0.218 120 A C 2.185 179.772 177.584 0.004 0.000 1.175 120 A CA 1.197 53.333 52.037 0.165 0.000 0.628 120 A CB -0.358 18.935 19.000 0.488 0.000 0.814 120 A HN 0.331 nan 8.150 nan 0.000 0.444 121 K N -0.655 119.778 120.400 0.055 0.000 2.097 121 K HA -0.141 4.180 4.320 0.002 0.000 0.206 121 K C 2.242 178.825 176.600 -0.030 0.000 1.049 121 K CA 1.324 57.622 56.287 0.018 0.000 0.933 121 K CB -0.129 32.390 32.500 0.032 0.000 0.717 121 K HN 0.474 nan 8.250 nan 0.000 0.442 122 Q N 0.782 120.557 119.800 -0.042 0.000 2.119 122 Q HA -0.111 4.230 4.340 0.002 0.000 0.201 122 Q C 1.665 177.597 176.000 -0.114 0.000 0.972 122 Q CA 1.267 57.035 55.803 -0.058 0.000 0.847 122 Q CB 0.018 28.733 28.738 -0.038 0.000 0.903 122 Q HN 0.298 nan 8.270 nan 0.000 0.433 123 K N 0.543 120.803 120.400 -0.232 0.000 2.432 123 K HA -0.043 4.278 4.320 0.002 0.000 0.196 123 K C 1.820 178.261 176.600 -0.265 0.000 1.038 123 K CA 0.326 56.385 56.287 -0.381 0.000 0.986 123 K CB 0.164 32.098 32.500 -0.943 0.000 0.782 123 K HN 0.283 nan 8.250 nan 0.000 0.485 124 Q N 0.310 120.018 119.800 -0.154 0.000 2.435 124 Q HA 0.015 4.356 4.340 0.002 0.000 0.207 124 Q C 0.745 176.732 176.000 -0.022 0.000 0.956 124 Q CA 0.338 56.120 55.803 -0.034 0.000 0.917 124 Q CB 0.122 28.862 28.738 0.003 0.000 0.997 124 Q HN 0.375 nan 8.270 nan 0.000 0.497 125 G N 0.000 108.777 108.800 -0.038 0.000 5.446 125 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 125 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 125 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925