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 3f9s_1_B DATA FIRST_RESID 2 DATA SEQUENCE SISSKAKEIL TQFTREVWSE GNIEASDKYI APKYTVLHDP GDPWEGRELD DATA SEQUENCE VAGYKERVKT LRAAFPDQCF DIQGLFADGD AVVXTWLWTA THKEDIPGFP DATA SEQUENCE STGKQIKXSG ATVYYFDGNR LTGHWQITDR LGVYQQLRQA A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.581 174.600 -0.032 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 I N 4.218 124.774 120.570 -0.023 0.000 2.270 3 I HA 0.155 4.324 4.170 -0.001 0.000 0.300 3 I C 1.840 177.942 176.117 -0.024 0.000 1.186 3 I CA -0.111 61.175 61.300 -0.024 0.000 1.431 3 I CB -0.825 37.168 38.000 -0.012 0.000 1.485 3 I HN 0.924 nan 8.210 nan 0.000 0.650 4 S N 2.693 118.374 115.700 -0.032 0.000 2.515 4 S HA 0.008 4.477 4.470 -0.001 0.000 0.231 4 S C 0.825 175.405 174.600 -0.034 0.000 0.987 4 S CA 0.145 58.327 58.200 -0.029 0.000 0.936 4 S CB -0.106 63.075 63.200 -0.031 0.000 0.766 4 S HN 0.669 nan 8.310 nan 0.000 0.528 5 S N -0.683 114.992 115.700 -0.042 0.000 2.671 5 S HA 0.644 5.114 4.470 -0.001 0.000 0.277 5 S C 0.085 174.652 174.600 -0.055 0.000 1.165 5 S CA -0.843 57.325 58.200 -0.054 0.000 0.822 5 S CB 1.710 64.861 63.200 -0.080 0.000 1.150 5 S HN -0.051 nan 8.310 nan 0.000 0.479 6 K N 0.875 121.235 120.400 -0.067 0.000 2.025 6 K HA 0.233 4.552 4.320 -0.001 0.000 0.207 6 K C 2.271 178.818 176.600 -0.088 0.000 1.049 6 K CA 1.897 58.152 56.287 -0.054 0.000 0.933 6 K CB -1.122 31.351 32.500 -0.046 0.000 0.714 6 K HN 0.749 nan 8.250 nan 0.000 0.438 7 A N 1.103 123.784 122.820 -0.231 0.000 1.917 7 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 7 A C 1.948 179.472 177.584 -0.100 0.000 1.182 7 A CA 2.159 53.941 52.037 -0.426 0.000 0.633 7 A CB -0.519 17.983 19.000 -0.829 0.000 0.819 7 A HN 0.363 nan 8.150 nan 0.000 0.448 8 K N -0.567 119.791 120.400 -0.071 0.000 2.057 8 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 8 K C 2.003 178.616 176.600 0.022 0.000 1.050 8 K CA 1.500 57.785 56.287 -0.003 0.000 0.935 8 K CB -0.194 32.286 32.500 -0.033 0.000 0.715 8 K HN 0.648 nan 8.250 nan 0.000 0.439 9 E N 0.906 121.113 120.200 0.012 0.000 2.051 9 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 9 E C 2.073 178.708 176.600 0.059 0.000 0.991 9 E CA 1.093 57.511 56.400 0.030 0.000 0.799 9 E CB -0.164 29.552 29.700 0.028 0.000 0.748 9 E HN 0.253 nan 8.360 nan 0.000 0.449 10 I N 1.098 121.723 120.570 0.092 0.000 2.127 10 I HA -0.312 3.858 4.170 -0.001 0.000 0.241 10 I C 2.416 178.566 176.117 0.055 0.000 1.075 10 I CA 1.135 62.521 61.300 0.143 0.000 1.334 10 I CB -0.233 37.928 38.000 0.268 0.000 1.040 10 I HN 0.130 nan 8.210 nan 0.000 0.405 11 L N -0.080 121.215 121.223 0.119 0.000 2.079 11 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 11 L C 2.620 179.509 176.870 0.032 0.000 1.081 11 L CA 1.589 56.487 54.840 0.097 0.000 0.752 11 L CB -0.952 41.197 42.059 0.151 0.000 0.896 11 L HN 0.318 nan 8.230 nan 0.000 0.433 12 T N -1.226 113.342 114.554 0.023 0.000 2.674 12 T HA -0.285 4.064 4.350 -0.001 0.000 0.265 12 T C 1.826 176.499 174.700 -0.044 0.000 1.039 12 T CA 1.506 63.605 62.100 -0.002 0.000 1.150 12 T CB -0.169 68.709 68.868 0.016 0.000 0.864 12 T HN 0.336 nan 8.240 nan 0.000 0.427 13 Q N -0.274 119.504 119.800 -0.036 0.000 2.050 13 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 13 Q C 2.143 178.036 176.000 -0.178 0.000 0.980 13 Q CA 1.464 57.244 55.803 -0.038 0.000 0.840 13 Q CB -0.283 28.497 28.738 0.069 0.000 0.898 13 Q HN 0.541 nan 8.270 nan 0.000 0.424 14 F N 1.039 120.591 119.950 -0.663 0.000 2.065 14 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 14 F C 2.038 177.616 175.800 -0.370 0.000 1.112 14 F CA 2.208 59.600 58.000 -1.013 0.000 1.212 14 F CB -0.917 37.316 39.000 -1.278 0.000 0.975 14 F HN -0.006 nan 8.300 nan 0.000 0.476 15 T N 1.078 115.208 114.554 -0.707 0.000 2.746 15 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 15 T C 2.076 176.574 174.700 -0.337 0.000 1.039 15 T CA 1.705 63.402 62.100 -0.672 0.000 1.142 15 T CB -0.387 68.220 68.868 -0.435 0.000 0.866 15 T HN 0.317 nan 8.240 nan 0.000 0.444 16 R N 0.983 121.367 120.500 -0.193 0.000 2.070 16 R HA -0.103 4.237 4.340 -0.001 0.000 0.233 16 R C 2.348 178.598 176.300 -0.083 0.000 1.137 16 R CA 1.710 57.761 56.100 -0.081 0.000 0.945 16 R CB -0.105 30.173 30.300 -0.037 0.000 0.845 16 R HN 0.480 nan 8.270 nan 0.000 0.430 17 E N -0.424 119.723 120.200 -0.088 0.000 2.031 17 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 17 E C 2.041 178.582 176.600 -0.098 0.000 0.994 17 E CA 1.719 58.098 56.400 -0.035 0.000 0.800 17 E CB 0.029 29.779 29.700 0.084 0.000 0.752 17 E HN 0.182 nan 8.360 nan 0.000 0.447 18 V N -0.407 119.387 119.914 -0.200 0.000 2.302 18 V HA -0.167 3.953 4.120 -0.001 0.000 0.243 18 V C 1.668 177.421 176.094 -0.568 0.000 1.036 18 V CA 1.547 63.629 62.300 -0.364 0.000 1.020 18 V CB -0.460 31.137 31.823 -0.375 0.000 0.657 18 V HN 0.357 nan 8.190 nan 0.000 0.453 19 W N -0.278 120.810 121.300 -0.352 0.000 2.630 19 W HA 0.070 4.730 4.660 -0.001 0.000 0.271 19 W C 2.638 179.166 176.519 0.015 0.000 1.244 19 W CA 0.878 58.059 57.345 -0.274 0.000 1.353 19 W CB -0.144 28.849 29.460 -0.777 0.000 1.080 19 W HN 0.029 nan 8.180 nan 0.000 0.594 20 S N -0.245 115.549 115.700 0.157 0.000 2.458 20 S HA -0.034 4.435 4.470 -0.001 0.000 0.223 20 S C 1.204 175.826 174.600 0.037 0.000 1.019 20 S CA 0.802 59.093 58.200 0.151 0.000 0.937 20 S CB -0.003 63.264 63.200 0.111 0.000 0.788 20 S HN 0.281 nan 8.310 nan 0.000 0.511 21 E N 0.032 120.222 120.200 -0.015 0.000 2.511 21 E HA 0.266 4.616 4.350 -0.001 0.000 0.209 21 E C 0.910 177.476 176.600 -0.056 0.000 0.986 21 E CA 0.180 56.561 56.400 -0.032 0.000 0.974 21 E CB 0.584 30.267 29.700 -0.028 0.000 1.030 21 E HN 0.424 nan 8.360 nan 0.000 0.490 22 G N 2.931 111.669 108.800 -0.104 0.000 2.198 22 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.260 22 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.260 22 G C 0.083 174.905 174.900 -0.129 0.000 1.025 22 G CA 0.364 45.379 45.100 -0.143 0.000 0.769 22 G HN 0.207 nan 8.290 nan 0.000 0.507 23 N N 0.860 119.492 118.700 -0.114 0.000 2.968 23 N HA 0.220 4.960 4.740 -0.001 0.000 0.271 23 N C 1.813 177.274 175.510 -0.081 0.000 1.174 23 N CA -0.674 52.335 53.050 -0.068 0.000 1.096 23 N CB -0.130 38.342 38.487 -0.024 0.000 1.403 23 N HN 0.182 nan 8.380 nan 0.000 0.522 24 I N 0.997 121.503 120.570 -0.107 0.000 2.208 24 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 24 I C 1.675 177.769 176.117 -0.038 0.000 1.097 24 I CA 1.040 62.273 61.300 -0.113 0.000 1.363 24 I CB -0.670 37.259 38.000 -0.120 0.000 1.051 24 I HN 0.419 nan 8.210 nan 0.000 0.413 25 E N 1.012 121.194 120.200 -0.029 0.000 2.338 25 E HA -0.047 4.302 4.350 -0.001 0.000 0.197 25 E C 2.247 178.841 176.600 -0.011 0.000 1.007 25 E CA 0.963 57.352 56.400 -0.018 0.000 0.849 25 E CB -0.222 29.463 29.700 -0.023 0.000 0.774 25 E HN 0.474 nan 8.360 nan 0.000 0.506 26 A N 0.959 123.790 122.820 0.018 0.000 2.070 26 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 26 A C 2.373 180.012 177.584 0.091 0.000 1.159 26 A CA 1.213 53.283 52.037 0.055 0.000 0.656 26 A CB -0.393 18.708 19.000 0.167 0.000 0.800 26 A HN 0.145 nan 8.150 nan 0.000 0.453 27 S N 0.617 116.396 115.700 0.133 0.000 2.407 27 S HA -0.202 4.267 4.470 -0.001 0.000 0.235 27 S C 1.463 176.018 174.600 -0.074 0.000 1.036 27 S CA 1.524 59.793 58.200 0.116 0.000 1.013 27 S CB -0.438 62.843 63.200 0.135 0.000 0.820 27 S HN 0.646 nan 8.310 nan 0.000 0.476 28 D N 1.213 121.557 120.400 -0.093 0.000 2.182 28 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 28 D C 1.767 177.934 176.300 -0.222 0.000 0.986 28 D CA 1.005 54.925 54.000 -0.133 0.000 0.847 28 D CB -0.181 40.560 40.800 -0.099 0.000 0.942 28 D HN 0.464 nan 8.370 nan 0.000 0.467 29 K N -0.592 119.584 120.400 -0.374 0.000 2.217 29 K HA -0.094 4.226 4.320 -0.001 0.000 0.202 29 K C 1.291 177.492 176.600 -0.665 0.000 1.051 29 K CA 0.792 56.712 56.287 -0.613 0.000 0.952 29 K CB 0.114 32.020 32.500 -0.990 0.000 0.736 29 K HN 0.278 nan 8.250 nan 0.000 0.453 30 Y N -0.312 119.883 120.300 -0.175 0.000 2.467 30 Y HA 0.216 4.765 4.550 -0.001 0.000 0.259 30 Y C 0.588 176.216 175.900 -0.453 0.000 1.084 30 Y CA -0.637 57.266 58.100 -0.329 0.000 1.275 30 Y CB 0.706 38.862 38.460 -0.506 0.000 1.208 30 Y HN -0.170 nan 8.280 nan 0.000 0.511 31 I N 0.978 121.368 120.570 -0.300 0.000 2.353 31 I HA 0.451 4.620 4.170 -0.001 0.000 0.293 31 I C 0.645 176.656 176.117 -0.177 0.000 0.992 31 I CA -1.389 59.688 61.300 -0.373 0.000 1.268 31 I CB 0.663 38.242 38.000 -0.701 0.000 1.387 31 I HN 0.001 nan 8.210 nan 0.000 0.478 32 A N 8.414 131.190 122.820 -0.074 0.000 2.346 32 A HA 0.391 4.710 4.320 -0.001 0.000 0.252 32 A C -1.421 176.165 177.584 0.004 0.000 1.089 32 A CA -0.811 51.216 52.037 -0.015 0.000 0.797 32 A CB -0.448 18.566 19.000 0.024 0.000 1.047 32 A HN 0.593 nan 8.150 nan 0.000 0.494 33 P HA -0.095 nan 4.420 nan 0.000 0.218 33 P C -0.222 177.109 177.300 0.052 0.000 1.146 33 P CA 1.470 64.583 63.100 0.021 0.000 0.813 33 P CB 0.102 31.812 31.700 0.017 0.000 0.778 34 K N -1.198 119.242 120.400 0.068 0.000 2.376 34 K HA 0.399 4.718 4.320 -0.001 0.000 0.257 34 K C -1.347 175.339 176.600 0.144 0.000 0.939 34 K CA -0.717 55.627 56.287 0.094 0.000 0.809 34 K CB 1.808 34.342 32.500 0.056 0.000 1.121 34 K HN -0.154 nan 8.250 nan 0.000 0.425 35 Y N 1.276 121.604 120.300 0.045 0.000 2.346 35 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 35 Y C -1.098 174.857 175.900 0.093 0.000 0.985 35 Y CA -0.437 57.706 58.100 0.072 0.000 1.112 35 Y CB 1.819 40.343 38.460 0.106 0.000 1.170 35 Y HN 0.473 nan 8.280 nan 0.000 0.447 36 T N 5.932 120.300 114.554 -0.310 0.000 2.779 36 T HA 0.337 4.687 4.350 -0.001 0.000 0.280 36 T C -0.822 173.685 174.700 -0.322 0.000 0.987 36 T CA -0.630 61.361 62.100 -0.182 0.000 0.966 36 T CB 1.125 69.912 68.868 -0.135 0.000 0.933 36 T HN 0.405 nan 8.240 nan 0.000 0.442 37 V N 5.926 125.753 119.914 -0.145 0.000 2.338 37 V HA 0.124 4.244 4.120 -0.001 0.000 0.255 37 V C 1.430 177.415 176.094 -0.182 0.000 1.082 37 V CA 0.025 62.154 62.300 -0.285 0.000 0.951 37 V CB -0.537 31.265 31.823 -0.035 0.000 1.102 37 V HN 0.856 nan 8.190 nan 0.000 0.489 38 L N 2.793 123.904 121.223 -0.187 0.000 2.027 38 L HA 0.062 4.402 4.340 -0.001 0.000 0.206 38 L C 0.943 177.804 176.870 -0.014 0.000 1.074 38 L CA 1.307 56.133 54.840 -0.024 0.000 0.745 38 L CB -0.165 41.975 42.059 0.135 0.000 0.898 38 L HN 0.735 nan 8.230 nan 0.000 0.433 39 H N -1.059 117.837 119.070 -0.290 0.000 3.099 39 H HA 0.330 4.886 4.556 -0.001 0.000 0.342 39 H C -1.789 173.293 175.328 -0.410 0.000 1.054 39 H CA -0.785 54.959 56.048 -0.506 0.000 1.328 39 H CB 1.320 30.335 29.762 -1.245 0.000 1.876 39 H HN -0.099 nan 8.280 nan 0.000 0.495 40 D N 6.096 126.155 120.400 -0.568 0.000 2.684 40 D HA 0.151 4.790 4.640 -0.001 0.000 0.233 40 D C -2.974 173.141 176.300 -0.308 0.000 1.374 40 D CA -1.174 52.667 54.000 -0.266 0.000 0.906 40 D CB 1.396 42.227 40.800 0.053 0.000 1.526 40 D HN 0.265 nan 8.370 nan 0.000 0.518 41 P HA 0.239 nan 4.420 nan 0.000 0.260 41 P C 1.081 178.287 177.300 -0.157 0.000 1.172 41 P CA 1.178 64.096 63.100 -0.304 0.000 0.760 41 P CB 0.660 32.206 31.700 -0.256 0.000 0.773 42 G N 2.193 110.918 108.800 -0.125 0.000 2.205 42 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.261 42 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.261 42 G C 0.192 175.072 174.900 -0.033 0.000 0.980 42 G CA -0.004 45.052 45.100 -0.073 0.000 0.632 42 G HN 0.638 nan 8.290 nan 0.000 0.533 43 D N 1.262 121.655 120.400 -0.011 0.000 2.383 43 D HA 0.299 4.938 4.640 -0.001 0.000 0.252 43 D C -0.557 175.765 176.300 0.038 0.000 1.166 43 D CA -1.276 52.780 54.000 0.093 0.000 0.879 43 D CB 1.257 42.160 40.800 0.171 0.000 1.164 43 D HN 0.089 nan 8.370 nan 0.000 0.462 44 P HA -0.092 nan 4.420 nan 0.000 0.218 44 P C 0.709 177.749 177.300 -0.433 0.000 1.146 44 P CA 0.954 63.815 63.100 -0.398 0.000 0.813 44 P CB 0.132 31.295 31.700 -0.895 0.000 0.778 45 W N -0.137 121.180 121.300 0.028 0.000 3.330 45 W HA 0.219 4.878 4.660 -0.001 0.000 0.348 45 W C 0.449 176.976 176.519 0.013 0.000 1.205 45 W CA -0.338 57.029 57.345 0.037 0.000 1.841 45 W CB -0.455 29.050 29.460 0.076 0.000 1.084 45 W HN 0.099 nan 8.180 nan 0.000 0.665 46 E N 0.395 120.675 120.200 0.134 0.000 2.465 46 E HA 0.216 4.565 4.350 -0.001 0.000 0.260 46 E C 1.365 177.976 176.600 0.019 0.000 0.980 46 E CA 1.210 57.630 56.400 0.034 0.000 0.927 46 E CB 0.380 30.045 29.700 -0.058 0.000 0.934 46 E HN 0.318 nan 8.360 nan 0.000 0.459 47 G N 4.163 112.968 108.800 0.009 0.000 2.179 47 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.260 47 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.260 47 G C 0.149 175.073 174.900 0.041 0.000 0.977 47 G CA 0.312 45.419 45.100 0.013 0.000 0.641 47 G HN 0.554 nan 8.290 nan 0.000 0.533 48 R N 0.279 120.832 120.500 0.089 0.000 2.540 48 R HA 0.542 4.881 4.340 -0.001 0.000 0.287 48 R C -0.311 176.062 176.300 0.122 0.000 0.980 48 R CA -0.662 55.514 56.100 0.126 0.000 0.966 48 R CB 1.393 31.825 30.300 0.220 0.000 1.106 48 R HN 0.311 nan 8.270 nan 0.000 0.480 49 E N 3.816 124.080 120.200 0.108 0.000 2.081 49 E HA 0.206 4.555 4.350 -0.001 0.000 0.276 49 E C -0.849 175.838 176.600 0.146 0.000 0.950 49 E CA -0.343 56.117 56.400 0.101 0.000 0.776 49 E CB 0.660 30.397 29.700 0.062 0.000 1.094 49 E HN 0.359 nan 8.360 nan 0.000 0.402 50 L N 3.514 124.859 121.223 0.203 0.000 2.360 50 L HA 0.358 4.697 4.340 -0.001 0.000 0.271 50 L C 0.318 177.297 176.870 0.181 0.000 1.057 50 L CA -1.066 53.899 54.840 0.207 0.000 0.803 50 L CB 0.988 43.196 42.059 0.248 0.000 1.207 50 L HN 0.628 nan 8.230 nan 0.000 0.445 51 D N 0.360 120.842 120.400 0.136 0.000 2.466 51 D HA 0.180 4.820 4.640 -0.001 0.000 0.262 51 D C 0.852 177.216 176.300 0.106 0.000 1.177 51 D CA -0.724 53.338 54.000 0.104 0.000 1.035 51 D CB 0.838 41.682 40.800 0.073 0.000 1.105 51 D HN 0.130 nan 8.370 nan 0.000 0.551 52 V N 0.144 120.096 119.914 0.064 0.000 2.407 52 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 52 V C 2.504 178.643 176.094 0.076 0.000 1.055 52 V CA 2.396 64.725 62.300 0.050 0.000 1.049 52 V CB -1.212 30.605 31.823 -0.009 0.000 0.662 52 V HN 0.756 nan 8.190 nan 0.000 0.455 53 A N 0.757 123.608 122.820 0.051 0.000 1.883 53 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 53 A C 2.450 180.053 177.584 0.032 0.000 1.186 53 A CA 2.149 54.209 52.037 0.038 0.000 0.624 53 A CB -1.329 17.693 19.000 0.036 0.000 0.822 53 A HN 0.528 nan 8.150 nan 0.000 0.444 54 G N -1.931 106.899 108.800 0.049 0.000 2.418 54 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 54 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 54 G C 1.557 176.387 174.900 -0.116 0.000 1.158 54 G CA 1.275 46.385 45.100 0.016 0.000 0.771 54 G HN 0.597 nan 8.290 nan 0.000 0.545 55 Y N 1.464 121.678 120.300 -0.145 0.000 2.128 55 Y HA -0.114 4.435 4.550 -0.001 0.000 0.284 55 Y C 2.860 178.627 175.900 -0.221 0.000 1.154 55 Y CA 2.256 60.230 58.100 -0.211 0.000 1.149 55 Y CB -0.084 38.250 38.460 -0.210 0.000 0.976 55 Y HN 0.108 nan 8.280 nan 0.000 0.505 56 K N 0.020 120.410 120.400 -0.018 0.000 2.057 56 K HA -0.243 4.077 4.320 -0.001 0.000 0.207 56 K C 2.169 178.654 176.600 -0.191 0.000 1.049 56 K CA 1.642 57.879 56.287 -0.084 0.000 0.931 56 K CB -0.260 32.239 32.500 -0.001 0.000 0.714 56 K HN 0.498 nan 8.250 nan 0.000 0.440 57 E N 1.434 121.535 120.200 -0.165 0.000 2.085 57 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 57 E C 2.183 178.620 176.600 -0.273 0.000 0.994 57 E CA 1.151 57.474 56.400 -0.129 0.000 0.801 57 E CB 0.029 29.716 29.700 -0.021 0.000 0.743 57 E HN 0.171 nan 8.360 nan 0.000 0.453 58 R N 0.256 120.375 120.500 -0.635 0.000 2.081 58 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 58 R C 2.280 178.293 176.300 -0.478 0.000 1.131 58 R CA 1.491 56.963 56.100 -1.045 0.000 0.960 58 R CB -0.162 29.231 30.300 -1.511 0.000 0.856 58 R HN 0.108 nan 8.270 nan 0.000 0.436 59 V N 1.602 121.217 119.914 -0.499 0.000 2.261 59 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 59 V C 2.482 178.386 176.094 -0.317 0.000 1.047 59 V CA 2.299 64.264 62.300 -0.559 0.000 1.015 59 V CB -0.678 30.671 31.823 -0.790 0.000 0.642 59 V HN 0.430 nan 8.190 nan 0.000 0.446 60 K N -0.183 120.081 120.400 -0.227 0.000 2.044 60 K HA -0.238 4.082 4.320 -0.001 0.000 0.210 60 K C 2.189 178.784 176.600 -0.008 0.000 1.049 60 K CA 2.312 58.537 56.287 -0.104 0.000 0.927 60 K CB -0.421 32.037 32.500 -0.071 0.000 0.713 60 K HN 0.527 nan 8.250 nan 0.000 0.443 61 T N 1.658 116.233 114.554 0.037 0.000 2.674 61 T HA -0.098 4.252 4.350 -0.001 0.000 0.265 61 T C 1.815 176.637 174.700 0.204 0.000 1.039 61 T CA 1.462 63.661 62.100 0.165 0.000 1.150 61 T CB -0.152 68.935 68.868 0.365 0.000 0.864 61 T HN 0.158 nan 8.240 nan 0.000 0.427 62 L N 0.322 121.678 121.223 0.221 0.000 2.056 62 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 62 L C 2.822 179.889 176.870 0.329 0.000 1.078 62 L CA 1.344 56.372 54.840 0.314 0.000 0.749 62 L CB -0.446 41.854 42.059 0.403 0.000 0.901 62 L HN 0.150 nan 8.230 nan 0.000 0.433 63 R N -0.215 120.435 120.500 0.250 0.000 2.236 63 R HA 0.023 4.363 4.340 -0.001 0.000 0.208 63 R C 2.362 178.775 176.300 0.188 0.000 1.036 63 R CA 0.749 57.002 56.100 0.255 0.000 1.001 63 R CB -0.264 30.095 30.300 0.098 0.000 0.896 63 R HN 0.295 nan 8.270 nan 0.000 0.464 64 A N 1.668 124.563 122.820 0.126 0.000 1.986 64 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 64 A C 2.375 179.988 177.584 0.048 0.000 1.171 64 A CA 1.830 53.913 52.037 0.076 0.000 0.640 64 A CB -0.490 18.549 19.000 0.065 0.000 0.811 64 A HN 0.381 nan 8.150 nan 0.000 0.451 65 A N -1.659 121.200 122.820 0.065 0.000 1.902 65 A HA 0.176 4.495 4.320 -0.001 0.000 0.217 65 A C 0.656 177.990 177.584 -0.416 0.000 1.181 65 A CA 0.998 52.961 52.037 -0.124 0.000 0.623 65 A CB -0.313 18.692 19.000 0.009 0.000 0.818 65 A HN 0.499 nan 8.150 nan 0.000 0.443 66 F N -1.595 118.474 119.950 0.198 0.000 2.710 66 F HA 0.355 4.882 4.527 -0.001 0.000 0.345 66 F C -2.151 173.715 175.800 0.110 0.000 1.362 66 F CA -1.864 56.239 58.000 0.173 0.000 1.175 66 F CB 1.494 40.664 39.000 0.283 0.000 1.561 66 F HN 0.012 nan 8.300 nan 0.000 0.593 67 P HA -0.176 nan 4.420 nan 0.000 0.219 67 P C 0.949 178.289 177.300 0.067 0.000 1.146 67 P CA 1.445 64.603 63.100 0.097 0.000 0.808 67 P CB 0.163 31.891 31.700 0.046 0.000 0.779 68 D N -1.082 119.351 120.400 0.055 0.000 2.368 68 D HA -0.041 4.598 4.640 -0.001 0.000 0.218 68 D C 0.351 176.587 176.300 -0.106 0.000 1.112 68 D CA -0.231 53.760 54.000 -0.014 0.000 0.834 68 D CB -0.942 39.847 40.800 -0.019 0.000 0.953 68 D HN 0.273 nan 8.370 nan 0.000 0.505 69 Q N -0.299 119.431 119.800 -0.117 0.000 2.349 69 Q HA 0.109 4.448 4.340 -0.001 0.000 0.287 69 Q C -0.664 175.122 176.000 -0.357 0.000 1.044 69 Q CA -0.330 55.197 55.803 -0.460 0.000 0.918 69 Q CB 0.861 29.419 28.738 -0.299 0.000 1.242 69 Q HN 0.201 nan 8.270 nan 0.000 0.405 70 C N 4.630 123.561 119.300 -0.615 0.000 2.397 70 C HA 0.598 5.057 4.460 -0.001 0.000 0.325 70 C C -1.174 173.604 174.990 -0.354 0.000 1.201 70 C CA -0.783 58.062 59.018 -0.289 0.000 1.377 70 C CB 0.039 27.659 27.740 -0.201 0.000 2.038 70 C HN 0.830 nan 8.230 nan 0.000 0.457 71 F N 3.894 123.784 119.950 -0.100 0.000 2.396 71 F HA 0.413 4.940 4.527 -0.001 0.000 0.343 71 F C 0.561 176.383 175.800 0.037 0.000 1.104 71 F CA 0.309 58.308 58.000 -0.003 0.000 1.161 71 F CB 0.883 39.804 39.000 -0.132 0.000 1.146 71 F HN 0.548 nan 8.300 nan 0.000 0.522 72 D N 4.164 124.730 120.400 0.277 0.000 2.454 72 D HA 0.311 4.950 4.640 -0.001 0.000 0.247 72 D C -0.505 175.962 176.300 0.278 0.000 1.129 72 D CA -0.307 53.817 54.000 0.207 0.000 0.877 72 D CB 0.524 41.406 40.800 0.135 0.000 1.082 72 D HN 0.322 nan 8.370 nan 0.000 0.537 73 I N 3.698 124.409 120.570 0.236 0.000 2.598 73 I HA -0.016 4.153 4.170 -0.001 0.000 0.284 73 I C 1.522 177.743 176.117 0.175 0.000 1.140 73 I CA -0.083 61.365 61.300 0.247 0.000 1.420 73 I CB 1.129 39.231 38.000 0.169 0.000 1.387 73 I HN 0.340 nan 8.210 nan 0.000 0.553 74 Q N 4.810 124.725 119.800 0.191 0.000 2.259 74 Q HA 0.259 4.598 4.340 -0.001 0.000 0.201 74 Q C 0.748 176.796 176.000 0.079 0.000 0.938 74 Q CA 0.322 56.203 55.803 0.131 0.000 0.872 74 Q CB 0.740 29.564 28.738 0.143 0.000 0.971 74 Q HN 0.856 nan 8.270 nan 0.000 0.494 75 G N -0.047 108.786 108.800 0.055 0.000 2.720 75 G HA2 0.603 4.563 3.960 -0.001 0.000 0.295 75 G HA3 0.603 4.563 3.960 -0.001 0.000 0.295 75 G C -1.729 172.927 174.900 -0.407 0.000 1.437 75 G CA -0.610 44.330 45.100 -0.267 0.000 0.886 75 G HN 0.013 nan 8.290 nan 0.000 0.509 76 L N 0.801 121.578 121.223 -0.743 0.000 2.372 76 L HA 0.545 4.884 4.340 -0.001 0.000 0.274 76 L C -1.326 175.138 176.870 -0.677 0.000 0.988 76 L CA -0.593 53.989 54.840 -0.429 0.000 0.833 76 L CB 1.832 43.792 42.059 -0.164 0.000 1.236 76 L HN 0.428 nan 8.230 nan 0.000 0.410 77 F N 2.420 122.405 119.950 0.059 0.000 2.430 77 F HA 0.604 5.130 4.527 -0.001 0.000 0.362 77 F C 0.494 176.306 175.800 0.020 0.000 1.103 77 F CA -0.671 57.346 58.000 0.028 0.000 1.045 77 F CB 1.545 40.554 39.000 0.015 0.000 1.276 77 F HN 0.400 nan 8.300 nan 0.000 0.444 78 A N 2.252 125.141 122.820 0.115 0.000 2.274 78 A HA 0.629 4.948 4.320 -0.001 0.000 0.309 78 A C -0.948 176.670 177.584 0.056 0.000 1.226 78 A CA -0.304 51.770 52.037 0.060 0.000 0.853 78 A CB 0.648 19.647 19.000 -0.002 0.000 1.146 78 A HN 0.595 nan 8.150 nan 0.000 0.518 79 D N 1.659 122.085 120.400 0.042 0.000 2.763 79 D HA 0.491 5.130 4.640 -0.001 0.000 0.235 79 D C 0.804 177.124 176.300 0.033 0.000 1.334 79 D CA 1.044 55.063 54.000 0.032 0.000 0.950 79 D CB 1.183 42.000 40.800 0.029 0.000 1.433 79 D HN 1.235 nan 8.370 nan 0.000 0.580 80 G N 4.794 113.611 108.800 0.028 0.000 2.591 80 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.298 80 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.298 80 G C 0.650 175.582 174.900 0.054 0.000 1.195 80 G CA 0.777 45.902 45.100 0.041 0.000 0.989 80 G HN 0.656 nan 8.290 nan 0.000 0.551 81 D N 1.650 122.115 120.400 0.109 0.000 2.328 81 D HA 0.546 5.186 4.640 -0.001 0.000 0.226 81 D C 0.849 177.289 176.300 0.233 0.000 1.066 81 D CA 1.182 55.287 54.000 0.174 0.000 0.861 81 D CB -0.190 40.742 40.800 0.220 0.000 0.912 81 D HN 1.182 nan 8.370 nan 0.000 0.521 82 A N -0.065 122.818 122.820 0.106 0.000 2.355 82 A HA 0.656 4.975 4.320 -0.001 0.000 0.324 82 A C -0.956 176.657 177.584 0.049 0.000 1.117 82 A CA -0.716 51.289 52.037 -0.053 0.000 0.785 82 A CB 2.161 20.974 19.000 -0.313 0.000 1.254 82 A HN 0.040 nan 8.150 nan 0.000 0.453 83 V N 2.699 122.688 119.914 0.125 0.000 2.482 83 V HA 0.382 4.502 4.120 -0.001 0.000 0.295 83 V C 0.050 176.265 176.094 0.201 0.000 1.026 83 V CA -0.484 61.928 62.300 0.187 0.000 0.856 83 V CB 1.223 33.208 31.823 0.270 0.000 1.001 83 V HN 0.766 nan 8.190 nan 0.000 0.424 87 W N 1.505 122.900 121.300 0.159 0.000 3.248 87 W HA 0.691 5.351 4.660 -0.001 0.000 0.311 87 W C -2.179 174.424 176.519 0.140 0.000 1.258 87 W CA -1.477 55.974 57.345 0.176 0.000 1.191 87 W CB 0.609 30.244 29.460 0.291 0.000 1.389 87 W HN 0.806 nan 8.180 nan 0.000 0.561 88 L N 1.111 122.604 121.223 0.450 0.000 2.365 88 L HA 0.745 5.084 4.340 -0.001 0.000 0.267 88 L C -1.091 176.081 176.870 0.502 0.000 1.033 88 L CA -0.539 54.508 54.840 0.345 0.000 0.802 88 L CB 1.940 44.109 42.059 0.183 0.000 1.267 88 L HN 0.623 nan 8.230 nan 0.000 0.457 89 W N 0.577 121.922 121.300 0.074 0.000 3.573 89 W HA 0.488 5.148 4.660 -0.000 0.000 0.306 89 W C -1.271 175.152 176.519 -0.161 0.000 1.227 89 W CA -0.348 56.905 57.345 -0.153 0.000 1.212 89 W CB 1.812 31.150 29.460 -0.203 0.000 1.331 89 W HN 0.535 nan 8.180 nan 0.000 0.524 90 T N 2.081 116.290 114.554 -0.574 0.000 2.893 90 T HA 0.920 5.270 4.350 -0.001 0.000 0.293 90 T C -0.849 173.226 174.700 -1.043 0.000 1.027 90 T CA -0.523 61.241 62.100 -0.560 0.000 0.988 90 T CB 1.713 70.413 68.868 -0.279 0.000 1.043 90 T HN 1.246 nan 8.240 nan 0.000 0.461 91 A N 1.596 123.926 122.820 -0.817 0.000 2.604 91 A HA 0.754 5.073 4.320 -0.001 0.000 0.295 91 A C -0.330 177.174 177.584 -0.134 0.000 1.067 91 A CA -1.010 50.675 52.037 -0.586 0.000 0.683 91 A CB 1.310 19.800 19.000 -0.850 0.000 1.281 91 A HN 0.881 nan 8.150 nan 0.000 0.407 92 T N 1.264 115.847 114.554 0.050 0.000 2.806 92 T HA 0.299 4.648 4.350 -0.001 0.000 0.290 92 T C 0.211 175.124 174.700 0.355 0.000 0.966 92 T CA 0.126 62.311 62.100 0.142 0.000 1.060 92 T CB 0.312 69.223 68.868 0.071 0.000 0.927 92 T HN 0.608 nan 8.240 nan 0.000 0.485 93 H N 3.847 123.064 119.070 0.244 0.000 2.998 93 H HA 0.120 4.675 4.556 -0.001 0.000 0.241 93 H C 1.426 176.802 175.328 0.080 0.000 1.852 93 H CA -0.368 55.823 56.048 0.239 0.000 1.419 93 H CB 0.089 30.006 29.762 0.258 0.000 1.793 93 H HN 0.647 nan 8.280 nan 0.000 0.553 94 K N 1.599 122.065 120.400 0.111 0.000 2.334 94 K HA 0.100 4.419 4.320 -0.001 0.000 0.195 94 K C -0.163 176.418 176.600 -0.033 0.000 1.045 94 K CA -0.065 56.223 56.287 0.002 0.000 1.004 94 K CB 0.706 33.220 32.500 0.022 0.000 0.837 94 K HN 0.262 nan 8.250 nan 0.000 0.510 95 E N 2.006 122.195 120.200 -0.018 0.000 2.248 95 E HA 0.185 4.534 4.350 -0.001 0.000 0.272 95 E C -0.922 175.677 176.600 -0.002 0.000 1.008 95 E CA -0.582 55.796 56.400 -0.036 0.000 0.856 95 E CB 1.137 30.792 29.700 -0.075 0.000 1.120 95 E HN 0.116 nan 8.360 nan 0.000 0.397 96 D N 2.051 122.453 120.400 0.004 0.000 2.317 96 D HA 0.225 4.865 4.640 -0.001 0.000 0.252 96 D C 0.386 176.731 176.300 0.075 0.000 1.174 96 D CA -0.035 53.999 54.000 0.057 0.000 0.866 96 D CB 0.497 41.313 40.800 0.027 0.000 1.127 96 D HN 0.327 nan 8.370 nan 0.000 0.467 97 I N -1.277 119.391 120.570 0.163 0.000 2.863 97 I HA 0.579 4.749 4.170 -0.001 0.000 0.311 97 I C -2.656 173.555 176.117 0.157 0.000 1.026 97 I CA -2.891 58.476 61.300 0.111 0.000 1.077 97 I CB 1.830 39.846 38.000 0.026 0.000 1.262 97 I HN -0.092 nan 8.210 nan 0.000 0.461 98 P HA 0.134 nan 4.420 nan 0.000 0.263 98 P C 0.731 178.063 177.300 0.052 0.000 1.195 98 P CA 1.082 64.230 63.100 0.080 0.000 0.762 98 P CB 0.563 32.308 31.700 0.075 0.000 0.799 99 G N 2.085 110.822 108.800 -0.105 0.000 2.234 99 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.260 99 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.260 99 G C -0.062 174.407 174.900 -0.719 0.000 0.987 99 G CA -0.318 44.519 45.100 -0.438 0.000 0.625 99 G HN 0.443 nan 8.290 nan 0.000 0.532 100 F N 1.605 121.622 119.950 0.111 0.000 2.810 100 F HA 0.471 4.998 4.527 -0.001 0.000 0.373 100 F C -2.313 173.622 175.800 0.224 0.000 1.174 100 F CA -2.406 55.700 58.000 0.175 0.000 1.141 100 F CB 1.976 41.090 39.000 0.189 0.000 1.420 100 F HN -0.175 nan 8.300 nan 0.000 0.518 101 P HA 0.054 nan 4.420 nan 0.000 0.268 101 P C -0.037 177.214 177.300 -0.083 0.000 1.208 101 P CA -0.150 63.001 63.100 0.085 0.000 0.777 101 P CB 0.602 32.321 31.700 0.031 0.000 0.875 102 S N 0.383 115.936 115.700 -0.246 0.000 2.558 102 S HA 0.052 4.521 4.470 -0.001 0.000 0.293 102 S C 1.006 175.344 174.600 -0.437 0.000 1.292 102 S CA 0.683 58.528 58.200 -0.591 0.000 1.063 102 S CB -0.398 62.643 63.200 -0.265 0.000 0.831 102 S HN 0.659 nan 8.310 nan 0.000 0.499 103 T N -1.626 112.620 114.554 -0.514 0.000 2.975 103 T HA 0.486 4.836 4.350 -0.001 0.000 0.257 103 T C 1.527 176.184 174.700 -0.072 0.000 1.003 103 T CA 0.500 62.502 62.100 -0.163 0.000 0.932 103 T CB -0.339 68.516 68.868 -0.021 0.000 1.087 103 T HN 1.964 nan 8.240 nan 0.000 0.512 104 G N 1.965 110.724 108.800 -0.069 0.000 2.184 104 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.264 104 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.264 104 G C 0.024 174.953 174.900 0.048 0.000 0.975 104 G CA 0.420 45.520 45.100 0.001 0.000 0.642 104 G HN 0.691 nan 8.290 nan 0.000 0.536 105 K N 0.208 120.661 120.400 0.087 0.000 2.126 105 K HA 0.407 4.726 4.320 -0.001 0.000 0.257 105 K C 0.329 176.999 176.600 0.117 0.000 1.007 105 K CA -0.528 55.815 56.287 0.093 0.000 0.928 105 K CB 0.459 33.018 32.500 0.099 0.000 1.013 105 K HN 0.056 nan 8.250 nan 0.000 0.473 106 Q N 1.935 121.772 119.800 0.062 0.000 2.286 106 Q HA 0.234 4.574 4.340 -0.001 0.000 0.257 106 Q C -0.230 175.791 176.000 0.035 0.000 0.941 106 Q CA -0.063 55.759 55.803 0.031 0.000 0.912 106 Q CB 0.814 29.547 28.738 -0.008 0.000 1.192 106 Q HN 0.369 nan 8.270 nan 0.000 0.410 107 I N 2.719 123.299 120.570 0.016 0.000 2.377 107 I HA 0.354 4.523 4.170 -0.001 0.000 0.293 107 I C 0.515 176.665 176.117 0.055 0.000 0.987 107 I CA -0.408 60.903 61.300 0.019 0.000 1.185 107 I CB 1.264 39.244 38.000 -0.032 0.000 1.341 107 I HN 0.354 nan 8.210 nan 0.000 0.455 111 G N -0.473 107.372 108.800 -1.592 0.000 2.559 111 G HA2 0.869 4.828 3.960 -0.001 0.000 0.291 111 G HA3 0.869 4.828 3.960 -0.001 0.000 0.291 111 G C -1.422 172.736 174.900 -1.237 0.000 1.424 111 G CA -0.185 43.972 45.100 -1.571 0.000 0.786 111 G HN 1.720 nan 8.290 nan 0.000 0.485 112 A N -0.128 122.399 122.820 -0.488 0.000 2.374 112 A HA 0.885 5.204 4.320 -0.001 0.000 0.305 112 A C -0.501 177.161 177.584 0.130 0.000 1.053 112 A CA -0.570 51.395 52.037 -0.121 0.000 0.726 112 A CB 1.817 20.802 19.000 -0.024 0.000 1.229 112 A HN 0.998 nan 8.150 nan 0.000 0.431 113 T N 1.996 116.686 114.554 0.226 0.000 2.949 113 T HA 0.436 4.785 4.350 -0.001 0.000 0.300 113 T C -0.632 174.083 174.700 0.024 0.000 0.988 113 T CA -0.342 61.827 62.100 0.115 0.000 0.993 113 T CB 1.154 70.014 68.868 -0.014 0.000 0.984 113 T HN 0.492 nan 8.240 nan 0.000 0.442 114 V N 4.478 124.435 119.914 0.073 0.000 2.408 114 V HA 0.335 4.455 4.120 -0.001 0.000 0.267 114 V C -0.739 175.284 176.094 -0.118 0.000 1.047 114 V CA -0.565 61.724 62.300 -0.018 0.000 0.937 114 V CB -0.258 31.550 31.823 -0.026 0.000 0.999 114 V HN 0.729 nan 8.190 nan 0.000 0.472 115 Y N 4.148 124.428 120.300 -0.033 0.000 2.360 115 Y HA 0.586 5.135 4.550 -0.001 0.000 0.337 115 Y C -0.260 175.506 175.900 -0.224 0.000 1.039 115 Y CA -0.830 57.257 58.100 -0.022 0.000 1.109 115 Y CB 1.509 39.974 38.460 0.009 0.000 1.201 115 Y HN 0.530 nan 8.280 nan 0.000 0.458 116 Y N 2.892 123.307 120.300 0.191 0.000 2.377 116 Y HA 0.488 5.037 4.550 -0.001 0.000 0.339 116 Y C -0.857 175.054 175.900 0.019 0.000 1.011 116 Y CA -0.936 57.249 58.100 0.142 0.000 1.093 116 Y CB 1.027 39.532 38.460 0.074 0.000 1.201 116 Y HN 0.407 nan 8.280 nan 0.000 0.455 117 F N 1.596 121.669 119.950 0.205 0.000 2.458 117 F HA 0.348 4.874 4.527 -0.001 0.000 0.330 117 F C -0.227 175.635 175.800 0.104 0.000 1.082 117 F CA -0.890 57.180 58.000 0.118 0.000 0.995 117 F CB 1.481 40.521 39.000 0.067 0.000 1.170 117 F HN 0.357 nan 8.300 nan 0.000 0.478 118 D N 1.627 122.181 120.400 0.255 0.000 2.440 118 D HA 0.462 5.102 4.640 -0.001 0.000 0.252 118 D C 0.459 176.861 176.300 0.169 0.000 1.180 118 D CA 0.529 54.629 54.000 0.166 0.000 0.894 118 D CB 0.793 41.651 40.800 0.097 0.000 1.111 118 D HN 0.761 nan 8.370 nan 0.000 0.544 119 G N 4.842 113.737 108.800 0.158 0.000 2.565 119 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.295 119 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.295 119 G C 0.867 175.879 174.900 0.187 0.000 1.165 119 G CA 0.253 45.425 45.100 0.120 0.000 0.977 119 G HN 0.528 nan 8.290 nan 0.000 0.546 120 N N 1.845 120.643 118.700 0.163 0.000 2.398 120 N HA 0.147 4.887 4.740 -0.001 0.000 0.188 120 N C 1.112 176.789 175.510 0.278 0.000 1.122 120 N CA 0.718 53.889 53.050 0.201 0.000 0.866 120 N CB 0.226 38.771 38.487 0.097 0.000 0.970 120 N HN 0.536 nan 8.380 nan 0.000 0.462 121 R N -0.200 120.420 120.500 0.200 0.000 2.892 121 R HA 0.509 4.848 4.340 -0.001 0.000 0.265 121 R C -0.496 175.714 176.300 -0.150 0.000 1.025 121 R CA -0.789 55.314 56.100 0.005 0.000 0.982 121 R CB 1.790 32.070 30.300 -0.033 0.000 1.185 121 R HN -0.086 nan 8.270 nan 0.000 0.484 122 L N 1.114 122.144 121.223 -0.322 0.000 2.292 122 L HA 0.281 4.620 4.340 -0.001 0.000 0.284 122 L C 1.310 178.194 176.870 0.024 0.000 1.065 122 L CA -0.197 54.452 54.840 -0.318 0.000 0.806 122 L CB 1.561 43.383 42.059 -0.395 0.000 1.175 122 L HN 0.878 nan 8.230 nan 0.000 0.431 123 T N -1.851 112.707 114.554 0.007 0.000 3.023 123 T HA 0.472 4.822 4.350 -0.001 0.000 0.253 123 T C 0.576 175.099 174.700 -0.295 0.000 1.038 123 T CA 0.173 62.260 62.100 -0.023 0.000 0.962 123 T CB 0.611 69.482 68.868 0.006 0.000 1.018 123 T HN 0.810 nan 8.240 nan 0.000 0.521 124 G N 0.666 109.188 108.800 -0.463 0.000 2.313 124 G HA2 0.465 4.424 3.960 -0.001 0.000 0.296 124 G HA3 0.465 4.424 3.960 -0.001 0.000 0.296 124 G C -1.826 173.008 174.900 -0.111 0.000 1.356 124 G CA -0.647 43.972 45.100 -0.801 0.000 0.833 124 G HN 0.828 nan 8.290 nan 0.000 0.552 125 H N -2.356 116.672 119.070 -0.070 0.000 3.016 125 H HA 0.639 5.195 4.556 -0.001 0.000 0.362 125 H C -2.182 173.287 175.328 0.235 0.000 1.233 125 H CA -1.341 54.769 56.048 0.102 0.000 1.124 125 H CB 2.032 31.741 29.762 -0.089 0.000 1.850 125 H HN 0.779 nan 8.280 nan 0.000 0.549 126 W N 2.779 124.229 121.300 0.249 0.000 2.554 126 W HA 0.378 5.038 4.660 -0.001 0.000 0.324 126 W C -1.370 175.292 176.519 0.238 0.000 1.018 126 W CA -0.453 57.036 57.345 0.240 0.000 1.243 126 W CB 1.814 31.397 29.460 0.205 0.000 1.345 126 W HN 0.832 nan 8.180 nan 0.000 0.441 127 Q N 5.633 125.593 119.800 0.266 0.000 2.421 127 Q HA 0.616 4.956 4.340 -0.001 0.000 0.280 127 Q C -1.663 174.355 176.000 0.031 0.000 1.085 127 Q CA -0.736 55.196 55.803 0.215 0.000 0.807 127 Q CB 2.061 30.901 28.738 0.171 0.000 1.405 127 Q HN 0.442 nan 8.270 nan 0.000 0.419 128 I N 2.665 123.278 120.570 0.072 0.000 2.569 128 I HA 0.409 4.578 4.170 -0.001 0.000 0.290 128 I C -0.329 175.742 176.117 -0.077 0.000 1.088 128 I CA -0.426 60.869 61.300 -0.008 0.000 1.047 128 I CB 1.649 39.680 38.000 0.053 0.000 1.237 128 I HN 0.871 nan 8.210 nan 0.000 0.421 129 T N -0.063 114.430 114.554 -0.102 0.000 2.901 129 T HA 0.382 4.731 4.350 -0.001 0.000 0.293 129 T C -0.450 174.148 174.700 -0.170 0.000 1.084 129 T CA -0.678 61.312 62.100 -0.183 0.000 1.008 129 T CB 2.388 71.216 68.868 -0.067 0.000 1.170 129 T HN 0.415 nan 8.240 nan 0.000 0.509 130 D N 0.139 120.411 120.400 -0.213 0.000 2.688 130 D HA 0.225 4.864 4.640 -0.001 0.000 0.228 130 D C 1.351 177.573 176.300 -0.131 0.000 1.116 130 D CA -0.379 53.529 54.000 -0.153 0.000 1.023 130 D CB 0.040 40.750 40.800 -0.151 0.000 1.100 130 D HN 0.472 nan 8.370 nan 0.000 0.487 131 R N 0.765 121.201 120.500 -0.106 0.000 2.092 131 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 131 R C 1.801 178.088 176.300 -0.021 0.000 1.119 131 R CA 0.554 56.607 56.100 -0.079 0.000 0.970 131 R CB -0.108 30.149 30.300 -0.070 0.000 0.864 131 R HN 0.307 nan 8.270 nan 0.000 0.440 132 L N 0.648 121.863 121.223 -0.015 0.000 2.046 132 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 132 L C 2.172 179.077 176.870 0.057 0.000 1.077 132 L CA 2.075 56.943 54.840 0.046 0.000 0.747 132 L CB -1.028 41.044 42.059 0.022 0.000 0.896 132 L HN 0.181 nan 8.230 nan 0.000 0.432 133 G N -1.088 107.708 108.800 -0.006 0.000 2.469 133 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 133 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 133 G C 1.549 176.425 174.900 -0.040 0.000 1.150 133 G CA 1.205 46.290 45.100 -0.025 0.000 0.763 133 G HN 0.343 nan 8.290 nan 0.000 0.561 134 V N -0.222 119.657 119.914 -0.060 0.000 2.295 134 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 134 V C 2.283 178.322 176.094 -0.091 0.000 1.049 134 V CA 1.793 64.036 62.300 -0.096 0.000 1.024 134 V CB -0.709 31.023 31.823 -0.151 0.000 0.648 134 V HN 0.473 nan 8.190 nan 0.000 0.447 135 Y N 1.074 121.291 120.300 -0.138 0.000 2.165 135 Y HA -0.297 4.252 4.550 -0.001 0.000 0.286 135 Y C 2.639 178.460 175.900 -0.132 0.000 1.155 135 Y CA 2.010 60.031 58.100 -0.132 0.000 1.164 135 Y CB -0.390 38.051 38.460 -0.032 0.000 0.978 135 Y HN 0.326 nan 8.280 nan 0.000 0.513 136 Q N -0.310 119.424 119.800 -0.111 0.000 2.061 136 Q HA -0.282 4.058 4.340 -0.001 0.000 0.204 136 Q C 2.294 178.177 176.000 -0.195 0.000 0.984 136 Q CA 2.122 57.831 55.803 -0.155 0.000 0.846 136 Q CB -0.270 28.445 28.738 -0.038 0.000 0.902 136 Q HN 0.631 nan 8.270 nan 0.000 0.421 137 Q N 0.292 119.996 119.800 -0.161 0.000 2.096 137 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 137 Q C 2.195 178.070 176.000 -0.209 0.000 0.982 137 Q CA 1.153 56.874 55.803 -0.137 0.000 0.850 137 Q CB -0.135 28.545 28.738 -0.096 0.000 0.901 137 Q HN 0.373 nan 8.270 nan 0.000 0.422 138 L N 0.114 121.096 121.223 -0.401 0.000 2.017 138 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 138 L C 2.587 179.142 176.870 -0.523 0.000 1.073 138 L CA 0.997 55.421 54.840 -0.693 0.000 0.745 138 L CB -0.407 40.739 42.059 -1.522 0.000 0.894 138 L HN 0.175 nan 8.230 nan 0.000 0.432 139 R N 0.058 120.267 120.500 -0.486 0.000 2.081 139 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 139 R C 2.516 178.784 176.300 -0.054 0.000 1.131 139 R CA 1.847 57.859 56.100 -0.147 0.000 0.960 139 R CB -0.968 29.143 30.300 -0.315 0.000 0.856 139 R HN 0.531 nan 8.270 nan 0.000 0.436 140 Q N 0.445 120.190 119.800 -0.092 0.000 2.124 140 Q HA -0.002 4.337 4.340 -0.001 0.000 0.202 140 Q C 2.062 178.061 176.000 -0.001 0.000 0.977 140 Q CA 1.843 57.624 55.803 -0.037 0.000 0.850 140 Q CB -0.630 28.083 28.738 -0.042 0.000 0.901 140 Q HN 0.527 nan 8.270 nan 0.000 0.429 141 A N -0.012 122.810 122.820 0.005 0.000 2.123 141 A HA 0.611 4.930 4.320 -0.001 0.000 0.214 141 A C 1.749 179.390 177.584 0.096 0.000 1.152 141 A CA 0.820 52.887 52.037 0.051 0.000 0.728 141 A CB -0.517 18.528 19.000 0.074 0.000 0.814 141 A HN 0.973 nan 8.150 nan 0.000 0.464 142 A N 0.000 122.902 122.820 0.137 0.000 2.254 142 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 142 A CA 0.000 52.153 52.037 0.193 0.000 0.836 142 A CB 0.000 19.196 19.000 0.327 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486