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 2vvq_1_E DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.926 174.900 0.043 0.000 0.946 3 G CA 0.000 44.984 45.100 -0.193 0.000 0.502 4 M N 0.953 120.745 119.600 0.319 0.000 2.235 4 M HA 0.434 4.915 4.480 0.001 0.000 0.351 4 M C 0.599 176.944 176.300 0.075 0.000 1.178 4 M CA -0.511 54.881 55.300 0.154 0.000 1.143 4 M CB 1.115 33.765 32.600 0.083 0.000 1.530 4 M HN 0.561 nan 8.290 nan 0.000 0.461 5 R N 1.476 121.968 120.500 -0.013 0.000 2.449 5 R HA 0.368 4.709 4.340 0.001 0.000 0.296 5 R C -1.373 174.824 176.300 -0.172 0.000 1.047 5 R CA -0.006 56.020 56.100 -0.124 0.000 1.018 5 R CB 0.353 30.560 30.300 -0.155 0.000 0.962 5 R HN 0.517 nan 8.270 nan 0.000 0.428 6 V N 6.467 126.242 119.914 -0.231 0.000 2.443 6 V HA 0.223 4.343 4.120 0.001 0.000 0.293 6 V C -1.027 174.927 176.094 -0.234 0.000 1.021 6 V CA -0.843 61.368 62.300 -0.149 0.000 0.848 6 V CB 1.194 32.987 31.823 -0.049 0.000 0.998 6 V HN 0.657 nan 8.190 nan 0.000 0.424 7 Y N 5.352 125.690 120.300 0.064 0.000 2.393 7 Y HA 0.569 5.119 4.550 0.001 0.000 0.338 7 Y C 0.045 175.980 175.900 0.060 0.000 1.029 7 Y CA -0.262 57.874 58.100 0.061 0.000 1.239 7 Y CB 0.854 39.350 38.460 0.061 0.000 1.170 7 Y HN 0.464 nan 8.280 nan 0.000 0.515 8 L N 3.057 124.381 121.223 0.169 0.000 2.334 8 L HA 0.873 5.213 4.340 0.001 0.000 0.276 8 L C 0.342 177.283 176.870 0.118 0.000 1.014 8 L CA -0.409 54.496 54.840 0.108 0.000 0.815 8 L CB 2.081 44.169 42.059 0.048 0.000 1.268 8 L HN 0.750 nan 8.230 nan 0.000 0.428 9 G N 1.000 109.859 108.800 0.097 0.000 2.682 9 G HA2 0.847 4.807 3.960 0.001 0.000 0.300 9 G HA3 0.847 4.807 3.960 0.001 0.000 0.300 9 G C -1.904 173.029 174.900 0.056 0.000 1.391 9 G CA -0.305 44.865 45.100 0.116 0.000 0.990 9 G HN 0.813 nan 8.290 nan 0.000 0.501 10 A N 1.656 124.456 122.820 -0.034 0.000 2.589 10 A HA 0.745 5.066 4.320 0.001 0.000 0.296 10 A C -0.830 176.630 177.584 -0.207 0.000 1.062 10 A CA -0.603 51.398 52.037 -0.061 0.000 0.686 10 A CB 1.684 20.657 19.000 -0.045 0.000 1.282 10 A HN 0.950 nan 8.150 nan 0.000 0.404 11 D N 0.020 120.395 120.400 -0.042 0.000 2.506 11 D HA 0.174 4.814 4.640 0.001 0.000 0.272 11 D C 1.352 177.584 176.300 -0.114 0.000 1.214 11 D CA 0.228 54.195 54.000 -0.056 0.000 1.067 11 D CB -0.049 40.782 40.800 0.052 0.000 1.117 11 D HN 0.729 nan 8.370 nan 0.000 0.578 12 H N -1.307 117.754 119.070 -0.015 0.000 2.460 12 H HA -0.089 4.467 4.556 0.001 0.000 0.297 12 H C 1.388 176.840 175.328 0.205 0.000 1.103 12 H CA 1.539 57.567 56.048 -0.033 0.000 1.292 12 H CB -0.513 29.034 29.762 -0.359 0.000 1.376 12 H HN 0.443 nan 8.280 nan 0.000 0.531 13 A N 1.014 123.649 122.820 -0.309 0.000 2.067 13 A HA 0.131 4.452 4.320 0.001 0.000 0.217 13 A C 2.578 180.172 177.584 0.018 0.000 1.156 13 A CA 0.904 52.905 52.037 -0.061 0.000 0.683 13 A CB -0.531 18.360 19.000 -0.182 0.000 0.808 13 A HN 0.587 nan 8.150 nan 0.000 0.455 14 G N -2.769 106.033 108.800 0.003 0.000 3.159 14 G HA2 0.150 4.111 3.960 0.001 0.000 0.232 14 G HA3 0.150 4.111 3.960 0.001 0.000 0.232 14 G C 1.065 175.996 174.900 0.051 0.000 1.116 14 G CA 0.560 45.671 45.100 0.018 0.000 0.767 14 G HN 0.446 nan 8.290 nan 0.000 0.547 15 Y N 1.824 122.136 120.300 0.019 0.000 2.097 15 Y HA -0.157 4.394 4.550 0.001 0.000 0.282 15 Y C 2.532 178.456 175.900 0.039 0.000 1.152 15 Y CA 2.107 60.227 58.100 0.035 0.000 1.136 15 Y CB 0.228 38.769 38.460 0.134 0.000 0.975 15 Y HN 0.165 nan 8.280 nan 0.000 0.498 16 E N -0.005 120.172 120.200 -0.039 0.000 2.106 16 E HA -0.177 4.174 4.350 0.001 0.000 0.192 16 E C 2.184 178.688 176.600 -0.161 0.000 0.984 16 E CA 1.101 57.410 56.400 -0.151 0.000 0.806 16 E CB -0.602 29.101 29.700 0.005 0.000 0.750 16 E HN 0.477 nan 8.360 nan 0.000 0.458 17 L N 1.746 122.915 121.223 -0.090 0.000 2.056 17 L HA -0.124 4.216 4.340 0.001 0.000 0.207 17 L C 2.335 179.144 176.870 -0.102 0.000 1.078 17 L CA 1.818 56.614 54.840 -0.072 0.000 0.749 17 L CB -0.492 41.550 42.059 -0.029 0.000 0.901 17 L HN -0.039 nan 8.230 nan 0.000 0.433 18 K N -1.195 119.125 120.400 -0.133 0.000 2.074 18 K HA -0.243 4.078 4.320 0.001 0.000 0.209 18 K C 2.031 178.537 176.600 -0.157 0.000 1.048 18 K CA 1.717 57.925 56.287 -0.131 0.000 0.926 18 K CB -0.044 32.374 32.500 -0.136 0.000 0.713 18 K HN 0.358 nan 8.250 nan 0.000 0.444 19 Q N 0.467 120.106 119.800 -0.269 0.000 2.050 19 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 19 Q C 2.178 178.109 176.000 -0.115 0.000 0.980 19 Q CA 1.197 56.863 55.803 -0.228 0.000 0.840 19 Q CB -0.335 28.195 28.738 -0.346 0.000 0.898 19 Q HN 0.303 nan 8.270 nan 0.000 0.424 20 R N 0.383 120.822 120.500 -0.102 0.000 2.091 20 R HA -0.050 4.290 4.340 0.001 0.000 0.238 20 R C 2.372 178.668 176.300 -0.007 0.000 1.136 20 R CA 0.965 57.037 56.100 -0.046 0.000 0.959 20 R CB -0.582 29.688 30.300 -0.051 0.000 0.856 20 R HN 0.341 nan 8.270 nan 0.000 0.437 21 I N 0.360 120.918 120.570 -0.020 0.000 2.252 21 I HA -0.252 3.918 4.170 0.001 0.000 0.245 21 I C 2.326 178.473 176.117 0.049 0.000 1.102 21 I CA 1.044 62.358 61.300 0.025 0.000 1.385 21 I CB -0.247 37.751 38.000 -0.005 0.000 1.064 21 I HN 0.069 nan 8.210 nan 0.000 0.414 22 I N 0.644 121.216 120.570 0.004 0.000 2.163 22 I HA -0.307 3.864 4.170 0.001 0.000 0.243 22 I C 2.641 178.771 176.117 0.020 0.000 1.085 22 I CA 1.442 62.745 61.300 0.005 0.000 1.347 22 I CB -0.301 37.688 38.000 -0.017 0.000 1.044 22 I HN 0.240 nan 8.210 nan 0.000 0.408 23 E N 0.610 120.824 120.200 0.022 0.000 2.051 23 E HA -0.304 4.046 4.350 0.001 0.000 0.192 23 E C 2.087 178.721 176.600 0.057 0.000 0.991 23 E CA 1.756 58.173 56.400 0.030 0.000 0.799 23 E CB -0.289 29.424 29.700 0.023 0.000 0.748 23 E HN 0.524 nan 8.360 nan 0.000 0.449 24 H N -0.231 118.837 119.070 -0.004 0.000 2.352 24 H HA -0.022 4.534 4.556 0.001 0.000 0.299 24 H C 1.972 177.324 175.328 0.039 0.000 1.097 24 H CA 2.072 58.126 56.048 0.010 0.000 1.311 24 H CB -0.273 29.489 29.762 -0.000 0.000 1.377 24 H HN 0.200 nan 8.280 nan 0.000 0.504 25 L N 0.034 121.269 121.223 0.020 0.000 2.083 25 L HA -0.165 4.175 4.340 0.001 0.000 0.209 25 L C 2.540 179.432 176.870 0.036 0.000 1.083 25 L CA 1.443 56.302 54.840 0.030 0.000 0.752 25 L CB -0.314 41.767 42.059 0.038 0.000 0.899 25 L HN 0.277 nan 8.230 nan 0.000 0.433 26 K N -0.188 120.214 120.400 0.002 0.000 2.009 26 K HA -0.235 4.086 4.320 0.001 0.000 0.210 26 K C 2.140 178.711 176.600 -0.048 0.000 1.049 26 K CA 1.585 57.863 56.287 -0.015 0.000 0.929 26 K CB -0.171 32.322 32.500 -0.011 0.000 0.714 26 K HN 0.347 nan 8.250 nan 0.000 0.440 27 Q N -0.233 119.525 119.800 -0.071 0.000 2.226 27 Q HA -0.102 4.238 4.340 0.001 0.000 0.204 27 Q C 1.414 177.337 176.000 -0.128 0.000 0.975 27 Q CA 1.653 57.402 55.803 -0.090 0.000 0.866 27 Q CB 0.071 28.761 28.738 -0.080 0.000 0.915 27 Q HN 0.422 nan 8.270 nan 0.000 0.440 28 T N -4.387 110.069 114.554 -0.164 0.000 3.186 28 T HA 0.418 4.768 4.350 0.001 0.000 0.257 28 T C 1.070 175.640 174.700 -0.218 0.000 1.029 28 T CA 0.240 62.249 62.100 -0.152 0.000 0.916 28 T CB 0.829 69.602 68.868 -0.158 0.000 1.041 28 T HN 0.361 nan 8.240 nan 0.000 0.562 29 G N 1.192 109.872 108.800 -0.200 0.000 2.175 29 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 29 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 29 G C 0.047 174.748 174.900 -0.332 0.000 0.982 29 G CA -0.063 44.875 45.100 -0.270 0.000 0.641 29 G HN 0.699 nan 8.290 nan 0.000 0.527 30 H N 0.207 119.234 119.070 -0.071 0.000 2.505 30 H HA 0.532 5.088 4.556 0.001 0.000 0.358 30 H C -0.024 175.265 175.328 -0.065 0.000 1.304 30 H CA 0.090 56.099 56.048 -0.064 0.000 1.393 30 H CB 1.109 30.835 29.762 -0.059 0.000 1.591 30 H HN 0.315 nan 8.280 nan 0.000 0.595 31 E N 2.406 122.645 120.200 0.064 0.000 2.546 31 E HA 0.216 4.567 4.350 0.001 0.000 0.227 31 E C -2.588 173.976 176.600 -0.059 0.000 1.009 31 E CA -2.120 54.271 56.400 -0.016 0.000 0.813 31 E CB 0.665 30.337 29.700 -0.046 0.000 1.269 31 E HN 0.305 nan 8.360 nan 0.000 0.432 32 P HA 0.122 nan 4.420 nan 0.000 0.271 32 P C -0.425 176.831 177.300 -0.073 0.000 1.220 32 P CA 0.189 63.255 63.100 -0.056 0.000 0.768 32 P CB 0.884 32.575 31.700 -0.016 0.000 0.848 33 I N 2.701 123.205 120.570 -0.110 0.000 2.410 33 I HA 0.221 4.392 4.170 0.001 0.000 0.286 33 I C 0.186 176.336 176.117 0.054 0.000 1.009 33 I CA -0.635 60.637 61.300 -0.047 0.000 1.111 33 I CB 1.702 39.625 38.000 -0.128 0.000 1.262 33 I HN 0.174 nan 8.210 nan 0.000 0.443 34 D N 5.442 125.883 120.400 0.070 0.000 2.313 34 D HA 0.197 4.837 4.640 0.001 0.000 0.239 34 D C 0.441 176.819 176.300 0.129 0.000 1.142 34 D CA -0.319 53.731 54.000 0.085 0.000 0.847 34 D CB 1.290 42.125 40.800 0.059 0.000 1.082 34 D HN 0.531 nan 8.370 nan 0.000 0.480 35 C N 3.223 122.619 119.300 0.161 0.000 2.626 35 C HA 0.555 5.016 4.460 0.001 0.000 0.266 35 C C 1.226 176.368 174.990 0.252 0.000 1.317 35 C CA 0.353 59.493 59.018 0.202 0.000 1.716 35 C CB -1.417 26.455 27.740 0.219 0.000 1.819 35 C HN 0.864 nan 8.230 nan 0.000 0.578 36 G N 0.281 109.170 108.800 0.149 0.000 2.663 36 G HA2 0.323 4.283 3.960 0.001 0.000 0.686 36 G HA3 0.323 4.283 3.960 0.001 0.000 0.686 36 G C -0.351 174.266 174.900 -0.471 0.000 1.288 36 G CA -0.523 44.585 45.100 0.012 0.000 0.836 36 G HN 0.909 nan 8.290 nan 0.000 0.584 37 A N -0.406 121.753 122.820 -1.100 0.000 2.511 37 A HA 0.545 4.865 4.320 0.001 0.000 0.242 37 A C 1.651 179.205 177.584 -0.050 0.000 1.069 37 A CA 0.720 52.350 52.037 -0.677 0.000 0.763 37 A CB 0.122 18.751 19.000 -0.617 0.000 1.001 37 A HN 1.355 nan 8.150 nan 0.000 0.498 38 L N 1.060 122.309 121.223 0.043 0.000 2.418 38 L HA 0.138 4.478 4.340 0.001 0.000 0.218 38 L C 1.414 178.387 176.870 0.171 0.000 1.125 38 L CA 0.760 55.685 54.840 0.143 0.000 0.835 38 L CB -0.219 41.908 42.059 0.112 0.000 0.953 38 L HN 0.826 nan 8.230 nan 0.000 0.454 39 R N -1.301 119.169 120.500 -0.051 0.000 2.808 39 R HA 0.208 4.548 4.340 0.001 0.000 0.272 39 R C -1.288 174.557 176.300 -0.758 0.000 0.995 39 R CA -0.758 55.172 56.100 -0.283 0.000 0.917 39 R CB 1.334 31.576 30.300 -0.097 0.000 1.217 39 R HN -0.176 nan 8.270 nan 0.000 0.471 40 Y N 2.218 121.879 120.300 -1.065 0.000 2.569 40 Y HA 0.143 4.694 4.550 0.000 0.000 0.332 40 Y C -0.832 174.885 175.900 -0.305 0.000 1.120 40 Y CA 0.638 58.289 58.100 -0.749 0.000 1.416 40 Y CB 0.618 38.811 38.460 -0.446 0.000 1.210 40 Y HN 0.502 nan 8.280 nan 0.000 0.528 41 D N 5.159 125.133 120.400 -0.711 0.000 2.402 41 D HA 0.292 4.932 4.640 0.001 0.000 0.252 41 D C 0.301 176.167 176.300 -0.724 0.000 1.294 41 D CA -0.026 53.664 54.000 -0.516 0.000 0.948 41 D CB 1.356 42.019 40.800 -0.228 0.000 1.202 41 D HN 0.693 nan 8.370 nan 0.000 0.561 42 A N 3.342 125.643 122.820 -0.865 0.000 2.131 42 A HA -0.124 4.197 4.320 0.001 0.000 0.220 42 A C 1.147 178.170 177.584 -0.934 0.000 1.158 42 A CA 1.191 52.694 52.037 -0.890 0.000 0.665 42 A CB 0.064 18.856 19.000 -0.347 0.000 0.795 42 A HN 0.545 nan 8.150 nan 0.000 0.460 43 D N -0.109 119.986 120.400 -0.507 0.000 2.398 43 D HA 0.041 4.682 4.640 0.001 0.000 0.210 43 D C -0.179 176.059 176.300 -0.103 0.000 1.094 43 D CA 0.090 53.920 54.000 -0.283 0.000 0.839 43 D CB -0.013 40.694 40.800 -0.155 0.000 0.963 43 D HN 0.652 nan 8.370 nan 0.000 0.506 44 D N 0.586 120.976 120.400 -0.017 0.000 2.360 44 D HA 0.075 4.715 4.640 0.001 0.000 0.242 44 D C -0.164 176.302 176.300 0.277 0.000 1.184 44 D CA 0.008 54.105 54.000 0.161 0.000 0.930 44 D CB 0.895 41.835 40.800 0.233 0.000 1.161 44 D HN -0.299 nan 8.370 nan 0.000 0.447 45 D N -0.037 120.485 120.400 0.204 0.000 2.381 45 D HA 0.076 4.716 4.640 0.001 0.000 0.235 45 D C 0.593 176.939 176.300 0.077 0.000 1.068 45 D CA -0.491 53.542 54.000 0.056 0.000 0.832 45 D CB 0.798 41.536 40.800 -0.103 0.000 1.101 45 D HN 0.526 nan 8.370 nan 0.000 0.515 46 Y N 2.354 122.758 120.300 0.173 0.000 2.193 46 Y HA -0.051 4.500 4.550 0.001 0.000 0.285 46 Y C -1.138 174.845 175.900 0.138 0.000 1.166 46 Y CA 0.871 59.099 58.100 0.213 0.000 1.181 46 Y CB -2.041 36.480 38.460 0.102 0.000 0.976 46 Y HN 0.265 nan 8.280 nan 0.000 0.520 47 P HA -0.255 nan 4.420 nan 0.000 0.214 47 P C 1.871 179.120 177.300 -0.086 0.000 1.163 47 P CA 2.817 65.838 63.100 -0.131 0.000 0.889 47 P CB -0.268 31.266 31.700 -0.276 0.000 0.790 48 A N -1.310 121.365 122.820 -0.241 0.000 1.917 48 A HA -0.221 4.100 4.320 0.001 0.000 0.219 48 A C 2.036 179.487 177.584 -0.222 0.000 1.182 48 A CA 1.781 53.635 52.037 -0.305 0.000 0.633 48 A CB -1.911 16.782 19.000 -0.511 0.000 0.819 48 A HN 0.160 nan 8.150 nan 0.000 0.448 49 F N -0.632 119.341 119.950 0.037 0.000 2.259 49 F HA -0.171 4.357 4.527 0.001 0.000 0.298 49 F C 2.571 178.409 175.800 0.064 0.000 1.088 49 F CA 0.912 58.947 58.000 0.058 0.000 1.358 49 F CB -0.532 38.515 39.000 0.079 0.000 1.040 49 F HN 0.248 nan 8.300 nan 0.000 0.505 50 C N 0.029 119.474 119.300 0.241 0.000 2.505 50 C HA -0.005 4.455 4.460 0.001 0.000 0.279 50 C C 2.700 177.750 174.990 0.101 0.000 1.316 50 C CA 0.080 59.201 59.018 0.171 0.000 1.720 50 C CB -0.955 26.897 27.740 0.188 0.000 2.050 50 C HN 0.411 nan 8.230 nan 0.000 0.493 51 I N 1.887 122.497 120.570 0.066 0.000 2.226 51 I HA -0.226 3.945 4.170 0.001 0.000 0.245 51 I C 2.767 178.891 176.117 0.012 0.000 1.100 51 I CA 1.621 62.935 61.300 0.024 0.000 1.374 51 I CB -0.502 37.494 38.000 -0.007 0.000 1.057 51 I HN 0.294 nan 8.210 nan 0.000 0.413 52 A N 0.773 123.608 122.820 0.024 0.000 1.845 52 A HA -0.195 4.126 4.320 0.001 0.000 0.215 52 A C 2.575 180.164 177.584 0.008 0.000 1.195 52 A CA 2.001 54.049 52.037 0.019 0.000 0.616 52 A CB -1.089 17.948 19.000 0.061 0.000 0.832 52 A HN 0.412 nan 8.150 nan 0.000 0.443 53 A N -0.220 122.642 122.820 0.070 0.000 1.892 53 A HA 0.065 4.386 4.320 0.001 0.000 0.218 53 A C 2.532 180.120 177.584 0.006 0.000 1.188 53 A CA 2.591 54.674 52.037 0.078 0.000 0.631 53 A CB -1.130 17.957 19.000 0.145 0.000 0.822 53 A HN 1.153 nan 8.150 nan 0.000 0.447 54 A N -1.354 121.476 122.820 0.018 0.000 1.898 54 A HA -0.057 4.264 4.320 0.001 0.000 0.216 54 A C 2.318 179.873 177.584 -0.047 0.000 1.181 54 A CA 2.257 54.296 52.037 0.003 0.000 0.620 54 A CB -1.268 17.745 19.000 0.022 0.000 0.819 54 A HN 0.437 nan 8.150 nan 0.000 0.442 55 T N -0.203 114.315 114.554 -0.061 0.000 2.708 55 T HA -0.146 4.205 4.350 0.001 0.000 0.266 55 T C 2.066 176.672 174.700 -0.156 0.000 1.037 55 T CA 1.654 63.706 62.100 -0.081 0.000 1.146 55 T CB -0.242 68.588 68.868 -0.063 0.000 0.865 55 T HN 0.515 nan 8.240 nan 0.000 0.435 56 R N 0.487 120.825 120.500 -0.269 0.000 2.092 56 R HA -0.041 4.300 4.340 0.001 0.000 0.231 56 R C 2.757 178.669 176.300 -0.647 0.000 1.119 56 R CA 1.530 57.308 56.100 -0.536 0.000 0.970 56 R CB -0.638 29.169 30.300 -0.821 0.000 0.864 56 R HN 0.317 nan 8.270 nan 0.000 0.440 57 T N 0.706 114.993 114.554 -0.445 0.000 2.708 57 T HA -0.104 4.247 4.350 0.001 0.000 0.266 57 T C 1.995 176.673 174.700 -0.037 0.000 1.037 57 T CA 1.398 63.442 62.100 -0.093 0.000 1.146 57 T CB -0.175 68.739 68.868 0.078 0.000 0.865 57 T HN -0.003 nan 8.240 nan 0.000 0.435 58 V N 1.657 121.537 119.914 -0.057 0.000 2.427 58 V HA -0.092 4.029 4.120 0.001 0.000 0.248 58 V C 2.741 178.814 176.094 -0.035 0.000 1.051 58 V CA 1.531 63.811 62.300 -0.033 0.000 1.048 58 V CB -1.032 30.773 31.823 -0.031 0.000 0.666 58 V HN 0.529 nan 8.190 nan 0.000 0.456 59 A N -0.723 122.058 122.820 -0.065 0.000 2.239 59 A HA -0.059 4.261 4.320 0.001 0.000 0.209 59 A C 1.132 178.706 177.584 -0.017 0.000 1.171 59 A CA 1.100 53.109 52.037 -0.047 0.000 0.768 59 A CB -0.228 18.731 19.000 -0.069 0.000 0.790 59 A HN 0.500 nan 8.150 nan 0.000 0.478 60 D N -0.250 120.153 120.400 0.005 0.000 2.443 60 D HA 0.335 4.976 4.640 0.001 0.000 0.281 60 D C -3.049 173.304 176.300 0.088 0.000 1.210 60 D CA -2.312 51.734 54.000 0.077 0.000 0.875 60 D CB 0.700 41.612 40.800 0.187 0.000 1.125 60 D HN -0.014 nan 8.370 nan 0.000 0.503 61 P HA 0.226 nan 4.420 nan 0.000 0.264 61 P C 1.021 178.352 177.300 0.051 0.000 1.183 61 P CA 0.714 63.839 63.100 0.042 0.000 0.763 61 P CB 0.899 32.616 31.700 0.029 0.000 0.807 62 G N 1.503 110.329 108.800 0.043 0.000 2.241 62 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 62 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 62 G C 0.418 175.344 174.900 0.044 0.000 0.998 62 G CA 0.285 45.409 45.100 0.039 0.000 0.621 62 G HN 0.838 nan 8.290 nan 0.000 0.519 63 S N 0.167 115.917 115.700 0.084 0.000 2.632 63 S HA 0.830 5.301 4.470 0.001 0.000 0.267 63 S C 0.196 174.860 174.600 0.107 0.000 1.276 63 S CA -0.376 57.893 58.200 0.116 0.000 0.998 63 S CB 1.915 65.286 63.200 0.284 0.000 0.953 63 S HN 0.763 nan 8.310 nan 0.000 0.547 64 L N 0.205 121.494 121.223 0.109 0.000 2.257 64 L HA 0.851 5.191 4.340 0.001 0.000 0.257 64 L C 0.411 177.443 176.870 0.269 0.000 1.033 64 L CA -0.978 53.954 54.840 0.154 0.000 0.835 64 L CB 2.286 44.346 42.059 0.002 0.000 1.398 64 L HN 0.939 nan 8.230 nan 0.000 0.429 65 G N 0.497 109.498 108.800 0.335 0.000 2.667 65 G HA2 0.774 4.734 3.960 0.001 0.000 0.298 65 G HA3 0.774 4.734 3.960 0.001 0.000 0.298 65 G C -1.575 173.430 174.900 0.176 0.000 1.377 65 G CA -0.357 44.903 45.100 0.266 0.000 0.964 65 G HN 0.366 nan 8.290 nan 0.000 0.493 66 I N 1.094 121.721 120.570 0.095 0.000 2.499 66 I HA 0.448 4.618 4.170 0.001 0.000 0.288 66 I C -0.294 175.823 176.117 0.000 0.000 1.048 66 I CA -1.235 60.050 61.300 -0.025 0.000 1.062 66 I CB 2.345 40.323 38.000 -0.037 0.000 1.238 66 I HN 0.418 nan 8.210 nan 0.000 0.426 67 V N 4.641 124.538 119.914 -0.029 0.000 2.555 67 V HA 0.756 4.876 4.120 0.001 0.000 0.302 67 V C -0.906 175.175 176.094 -0.022 0.000 1.038 67 V CA -0.669 61.635 62.300 0.006 0.000 0.887 67 V CB 1.761 33.605 31.823 0.035 0.000 0.991 67 V HN 0.534 nan 8.190 nan 0.000 0.434 68 L N 4.505 125.722 121.223 -0.010 0.000 2.386 68 L HA 1.036 5.376 4.340 0.001 0.000 0.271 68 L C 0.598 177.445 176.870 -0.039 0.000 0.993 68 L CA 0.322 55.145 54.840 -0.028 0.000 0.819 68 L CB 1.960 44.004 42.059 -0.025 0.000 1.294 68 L HN 1.084 nan 8.230 nan 0.000 0.414 69 G N 0.101 108.860 108.800 -0.068 0.000 2.947 69 G HA2 0.496 4.456 3.960 0.001 0.000 0.293 69 G HA3 0.496 4.456 3.960 0.001 0.000 0.293 69 G C 0.426 175.272 174.900 -0.090 0.000 1.243 69 G CA 0.077 45.111 45.100 -0.109 0.000 0.802 69 G HN 0.692 nan 8.290 nan 0.000 0.560 70 G N 0.040 108.776 108.800 -0.107 0.000 2.484 70 G HA2 -0.020 3.940 3.960 0.001 0.000 0.215 70 G HA3 -0.020 3.940 3.960 0.001 0.000 0.215 70 G C 2.045 176.902 174.900 -0.071 0.000 1.219 70 G CA 2.664 47.723 45.100 -0.069 0.000 0.791 70 G HN 1.374 nan 8.290 nan 0.000 0.550 71 S N -1.089 114.557 115.700 -0.090 0.000 2.470 71 S HA 0.368 4.839 4.470 0.001 0.000 0.222 71 S C 1.979 176.539 174.600 -0.066 0.000 1.024 71 S CA 1.057 59.206 58.200 -0.085 0.000 0.931 71 S CB 0.206 63.349 63.200 -0.096 0.000 0.791 71 S HN 1.684 nan 8.310 nan 0.000 0.513 72 G N 1.764 110.507 108.800 -0.095 0.000 2.217 72 G HA2 -0.293 3.668 3.960 0.001 0.000 0.246 72 G HA3 -0.293 3.668 3.960 0.001 0.000 0.246 72 G C 0.918 175.750 174.900 -0.114 0.000 0.990 72 G CA 0.350 45.398 45.100 -0.087 0.000 0.627 72 G HN 0.441 nan 8.290 nan 0.000 0.522 73 N N 1.040 119.663 118.700 -0.129 0.000 2.171 73 N HA -0.056 4.684 4.740 0.001 0.000 0.184 73 N C 2.409 177.820 175.510 -0.166 0.000 1.021 73 N CA 1.787 54.768 53.050 -0.115 0.000 0.854 73 N CB -0.760 37.674 38.487 -0.089 0.000 0.994 73 N HN 0.542 nan 8.380 nan 0.000 0.426 74 G N 0.982 109.581 108.800 -0.335 0.000 2.442 74 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 74 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 74 G C 1.489 176.162 174.900 -0.379 0.000 1.141 74 G CA 0.859 45.625 45.100 -0.557 0.000 0.763 74 G HN 0.307 nan 8.290 nan 0.000 0.554 75 E N 0.395 120.404 120.200 -0.318 0.000 2.076 75 E HA -0.033 4.317 4.350 0.001 0.000 0.190 75 E C 2.623 179.223 176.600 0.001 0.000 0.979 75 E CA 1.347 57.704 56.400 -0.072 0.000 0.807 75 E CB -0.293 29.368 29.700 -0.065 0.000 0.761 75 E HN 0.684 nan 8.360 nan 0.000 0.454 76 Q N 0.595 120.376 119.800 -0.032 0.000 2.119 76 Q HA -0.071 4.269 4.340 0.001 0.000 0.201 76 Q C 1.922 177.933 176.000 0.020 0.000 0.972 76 Q CA 1.392 57.191 55.803 -0.006 0.000 0.847 76 Q CB -0.579 28.149 28.738 -0.017 0.000 0.903 76 Q HN 0.289 nan 8.270 nan 0.000 0.433 77 I N 1.086 121.668 120.570 0.021 0.000 2.179 77 I HA -0.270 3.900 4.170 0.001 0.000 0.242 77 I C 2.471 178.636 176.117 0.080 0.000 1.088 77 I CA 1.144 62.473 61.300 0.049 0.000 1.357 77 I CB -0.585 37.445 38.000 0.050 0.000 1.051 77 I HN 0.418 nan 8.210 nan 0.000 0.409 78 A N 0.737 123.630 122.820 0.122 0.000 1.877 78 A HA -0.202 4.119 4.320 0.001 0.000 0.216 78 A C 2.540 180.174 177.584 0.084 0.000 1.186 78 A CA 2.002 54.118 52.037 0.132 0.000 0.620 78 A CB -0.957 18.176 19.000 0.222 0.000 0.822 78 A HN 0.442 nan 8.150 nan 0.000 0.443 79 A N 0.096 122.961 122.820 0.075 0.000 1.902 79 A HA -0.202 4.118 4.320 0.001 0.000 0.217 79 A C 1.869 179.479 177.584 0.043 0.000 1.181 79 A CA 1.732 53.801 52.037 0.054 0.000 0.623 79 A CB -0.654 18.372 19.000 0.044 0.000 0.818 79 A HN 0.548 nan 8.150 nan 0.000 0.443 80 N N -0.100 118.627 118.700 0.045 0.000 2.453 80 N HA -0.086 4.655 4.740 0.001 0.000 0.183 80 N C 1.120 176.664 175.510 0.055 0.000 1.041 80 N CA 0.793 53.871 53.050 0.046 0.000 0.900 80 N CB -0.095 38.419 38.487 0.047 0.000 0.961 80 N HN 0.346 nan 8.380 nan 0.000 0.443 81 K N 0.487 120.920 120.400 0.055 0.000 2.432 81 K HA 0.099 4.420 4.320 0.001 0.000 0.196 81 K C 0.255 176.881 176.600 0.043 0.000 1.038 81 K CA 0.004 56.323 56.287 0.054 0.000 0.986 81 K CB -0.088 32.439 32.500 0.046 0.000 0.782 81 K HN -0.018 nan 8.250 nan 0.000 0.485 82 V N 4.399 124.333 119.914 0.033 0.000 2.470 82 V HA 0.058 4.178 4.120 0.001 0.000 0.276 82 V C -2.222 173.883 176.094 0.018 0.000 1.040 82 V CA -1.583 60.728 62.300 0.019 0.000 1.008 82 V CB 0.475 32.304 31.823 0.010 0.000 0.990 82 V HN 0.027 nan 8.190 nan 0.000 0.477 83 P HA 0.141 nan 4.420 nan 0.000 0.262 83 P C 1.013 178.311 177.300 -0.004 0.000 1.182 83 P CA 1.476 64.580 63.100 0.006 0.000 0.761 83 P CB 0.448 32.147 31.700 -0.001 0.000 0.795 84 G N 1.960 110.756 108.800 -0.006 0.000 2.205 84 G HA2 -0.217 3.743 3.960 0.001 0.000 0.261 84 G HA3 -0.217 3.743 3.960 0.001 0.000 0.261 84 G C 0.418 175.311 174.900 -0.013 0.000 0.980 84 G CA 0.063 45.155 45.100 -0.014 0.000 0.632 84 G HN 0.868 nan 8.290 nan 0.000 0.533 85 A N 0.098 122.918 122.820 -0.001 0.000 2.327 85 A HA 0.805 5.125 4.320 0.001 0.000 0.283 85 A C 0.529 178.117 177.584 0.007 0.000 1.127 85 A CA -0.127 51.912 52.037 0.004 0.000 0.810 85 A CB 0.479 19.487 19.000 0.013 0.000 1.066 85 A HN 0.467 nan 8.150 nan 0.000 0.492 86 R N 1.241 121.742 120.500 0.002 0.000 2.422 86 R HA 0.392 4.732 4.340 0.001 0.000 0.307 86 R C -1.571 174.739 176.300 0.015 0.000 1.004 86 R CA -0.220 55.881 56.100 0.002 0.000 0.882 86 R CB 1.516 31.799 30.300 -0.028 0.000 1.164 86 R HN 0.647 nan 8.270 nan 0.000 0.489 87 C N 3.594 122.903 119.300 0.015 0.000 2.293 87 C HA 0.693 5.153 4.460 0.001 0.000 0.323 87 C C 0.598 175.585 174.990 -0.005 0.000 1.240 87 C CA -0.307 58.714 59.018 0.004 0.000 1.497 87 C CB -0.193 27.549 27.740 0.004 0.000 2.171 87 C HN 0.918 nan 8.230 nan 0.000 0.465 88 A N 4.848 127.656 122.820 -0.019 0.000 2.304 88 A HA 0.639 4.959 4.320 0.001 0.000 0.271 88 A C -0.581 176.984 177.584 -0.031 0.000 1.091 88 A CA -0.466 51.562 52.037 -0.014 0.000 0.812 88 A CB 0.389 19.382 19.000 -0.012 0.000 1.056 88 A HN 0.970 nan 8.150 nan 0.000 0.489 89 L N 1.676 122.910 121.223 0.019 0.000 2.260 89 L HA 0.580 4.921 4.340 0.001 0.000 0.289 89 L C 0.368 177.293 176.870 0.091 0.000 1.057 89 L CA 0.254 55.127 54.840 0.054 0.000 0.811 89 L CB 0.727 42.850 42.059 0.106 0.000 1.184 89 L HN 0.698 nan 8.230 nan 0.000 0.429 90 A N 6.648 129.473 122.820 0.007 0.000 2.253 90 A HA 0.448 4.768 4.320 0.001 0.000 0.316 90 A C 0.084 177.705 177.584 0.062 0.000 1.327 90 A CA -0.607 51.393 52.037 -0.062 0.000 0.917 90 A CB 0.022 18.917 19.000 -0.176 0.000 1.162 90 A HN 0.940 nan 8.150 nan 0.000 0.535 91 W N 2.467 123.757 121.300 -0.016 0.000 2.862 91 W HA 0.398 5.059 4.660 0.001 0.000 0.376 91 W C -0.275 176.247 176.519 0.006 0.000 1.028 91 W CA 0.260 57.652 57.345 0.078 0.000 1.757 91 W CB -1.010 28.530 29.460 0.134 0.000 1.128 91 W HN 0.834 nan 8.180 nan 0.000 0.566 92 S N -1.468 114.002 115.700 -0.385 0.000 2.587 92 S HA 0.328 4.798 4.470 0.001 0.000 0.269 92 S C 0.202 174.606 174.600 -0.326 0.000 1.154 92 S CA -0.458 57.507 58.200 -0.391 0.000 0.824 92 S CB 2.267 65.062 63.200 -0.675 0.000 1.118 92 S HN -0.199 nan 8.310 nan 0.000 0.462 93 V N 1.638 121.417 119.914 -0.226 0.000 2.332 93 V HA -0.234 3.886 4.120 0.001 0.000 0.248 93 V C 2.915 178.903 176.094 -0.176 0.000 1.055 93 V CA 2.575 64.779 62.300 -0.160 0.000 1.038 93 V CB -1.005 30.754 31.823 -0.107 0.000 0.651 93 V HN 0.992 nan 8.190 nan 0.000 0.450 94 Q N 0.275 119.935 119.800 -0.233 0.000 2.050 94 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 94 Q C 2.336 178.176 176.000 -0.266 0.000 0.980 94 Q CA 2.622 58.288 55.803 -0.228 0.000 0.840 94 Q CB -0.239 28.352 28.738 -0.245 0.000 0.898 94 Q HN 0.823 nan 8.270 nan 0.000 0.424 95 T N -1.745 112.565 114.554 -0.407 0.000 2.821 95 T HA 0.034 4.385 4.350 0.001 0.000 0.267 95 T C 1.915 176.493 174.700 -0.203 0.000 1.046 95 T CA 0.986 62.866 62.100 -0.366 0.000 1.139 95 T CB -0.456 68.048 68.868 -0.606 0.000 0.871 95 T HN 0.363 nan 8.240 nan 0.000 0.454 96 A N 1.982 124.698 122.820 -0.173 0.000 1.902 96 A HA 0.287 4.607 4.320 0.001 0.000 0.217 96 A C 2.803 180.419 177.584 0.054 0.000 1.181 96 A CA 1.934 53.954 52.037 -0.029 0.000 0.623 96 A CB -1.383 17.610 19.000 -0.011 0.000 0.818 96 A HN 0.728 nan 8.150 nan 0.000 0.443 97 A N -0.363 122.444 122.820 -0.021 0.000 1.873 97 A HA 0.027 4.348 4.320 0.001 0.000 0.215 97 A C 2.160 179.733 177.584 -0.018 0.000 1.186 97 A CA 1.384 53.416 52.037 -0.008 0.000 0.616 97 A CB -0.632 18.344 19.000 -0.040 0.000 0.823 97 A HN 0.447 nan 8.150 nan 0.000 0.442 98 L N -0.571 120.593 121.223 -0.099 0.000 2.083 98 L HA -0.211 4.129 4.340 0.001 0.000 0.209 98 L C 3.073 179.897 176.870 -0.078 0.000 1.083 98 L CA 0.942 55.669 54.840 -0.188 0.000 0.752 98 L CB -0.528 41.340 42.059 -0.318 0.000 0.899 98 L HN 0.454 nan 8.230 nan 0.000 0.433 99 A N -0.108 122.703 122.820 -0.015 0.000 1.908 99 A HA -0.201 4.119 4.320 0.001 0.000 0.218 99 A C 2.400 180.049 177.584 0.108 0.000 1.181 99 A CA 1.458 53.526 52.037 0.052 0.000 0.627 99 A CB -0.339 18.706 19.000 0.075 0.000 0.818 99 A HN 0.269 nan 8.150 nan 0.000 0.445 100 R N -0.448 120.135 120.500 0.138 0.000 2.055 100 R HA -0.028 4.313 4.340 0.001 0.000 0.226 100 R C 2.024 178.483 176.300 0.264 0.000 1.135 100 R CA 1.452 57.637 56.100 0.141 0.000 0.959 100 R CB -0.895 29.446 30.300 0.068 0.000 0.854 100 R HN 0.730 nan 8.270 nan 0.000 0.431 101 E N -0.258 120.072 120.200 0.217 0.000 2.038 101 E HA -0.174 4.176 4.350 0.001 0.000 0.195 101 E C 2.018 178.813 176.600 0.325 0.000 1.000 101 E CA 1.353 57.916 56.400 0.272 0.000 0.803 101 E CB -0.042 29.790 29.700 0.219 0.000 0.750 101 E HN 0.553 nan 8.360 nan 0.000 0.448 102 H N -1.057 117.961 119.070 -0.087 0.000 2.388 102 H HA 0.127 4.683 4.556 0.001 0.000 0.304 102 H C 1.263 176.495 175.328 -0.160 0.000 1.049 102 H CA 0.740 56.464 56.048 -0.540 0.000 1.371 102 H CB 0.249 29.755 29.762 -0.426 0.000 1.436 102 H HN 0.095 nan 8.280 nan 0.000 0.544 103 N N 0.788 119.540 118.700 0.087 0.000 2.336 103 N HA -0.074 4.667 4.740 0.001 0.000 0.189 103 N C 0.104 175.515 175.510 -0.166 0.000 1.113 103 N CA -0.103 52.947 53.050 0.001 0.000 0.858 103 N CB 0.319 38.816 38.487 0.017 0.000 0.970 103 N HN 0.154 nan 8.380 nan 0.000 0.471 104 N N 1.036 119.578 118.700 -0.263 0.000 2.708 104 N HA -0.228 4.512 4.740 0.001 0.000 0.251 104 N C -0.840 174.505 175.510 -0.274 0.000 1.017 104 N CA 0.513 53.222 53.050 -0.567 0.000 0.742 104 N CB -1.106 36.441 38.487 -1.566 0.000 0.943 104 N HN 0.372 nan 8.380 nan 0.000 0.539 105 A N 0.421 123.202 122.820 -0.064 0.000 2.491 105 A HA 0.205 4.525 4.320 0.001 0.000 0.261 105 A C 1.187 178.841 177.584 0.117 0.000 1.101 105 A CA 0.032 52.090 52.037 0.035 0.000 0.772 105 A CB 0.327 19.385 19.000 0.098 0.000 1.043 105 A HN 0.531 nan 8.150 nan 0.000 0.501 106 Q N 1.342 121.191 119.800 0.081 0.000 2.389 106 Q HA 0.235 4.576 4.340 0.001 0.000 0.204 106 Q C -0.535 175.661 176.000 0.327 0.000 0.944 106 Q CA 0.861 56.744 55.803 0.134 0.000 0.908 106 Q CB -0.115 28.659 28.738 0.060 0.000 1.002 106 Q HN 0.694 nan 8.270 nan 0.000 0.493 107 L N 0.256 121.628 121.223 0.249 0.000 2.388 107 L HA 0.556 4.897 4.340 0.001 0.000 0.264 107 L C -0.762 176.030 176.870 -0.131 0.000 0.998 107 L CA -1.020 53.891 54.840 0.118 0.000 0.817 107 L CB 2.053 44.144 42.059 0.053 0.000 1.338 107 L HN 0.039 nan 8.230 nan 0.000 0.414 108 I N -1.487 118.798 120.570 -0.476 0.000 2.689 108 I HA 0.930 5.100 4.170 0.001 0.000 0.299 108 I C 0.116 176.071 176.117 -0.271 0.000 1.059 108 I CA -0.729 60.295 61.300 -0.459 0.000 1.055 108 I CB 2.101 39.625 38.000 -0.793 0.000 1.243 108 I HN 0.536 nan 8.210 nan 0.000 0.425 109 G N 5.252 113.957 108.800 -0.159 0.000 2.367 109 G HA2 0.720 4.680 3.960 0.001 0.000 0.314 109 G HA3 0.720 4.680 3.960 0.001 0.000 0.314 109 G C -0.787 174.067 174.900 -0.077 0.000 1.130 109 G CA -0.670 44.373 45.100 -0.096 0.000 0.864 109 G HN 0.611 nan 8.290 nan 0.000 0.486 110 I N 1.116 121.655 120.570 -0.052 0.000 2.498 110 I HA 0.380 4.550 4.170 0.001 0.000 0.290 110 I C 0.638 176.778 176.117 0.037 0.000 1.032 110 I CA -1.028 60.278 61.300 0.010 0.000 1.073 110 I CB 2.469 40.455 38.000 -0.024 0.000 1.251 110 I HN 0.565 nan 8.210 nan 0.000 0.426 111 G N 3.249 112.107 108.800 0.096 0.000 2.365 111 G HA2 0.333 4.294 3.960 0.001 0.000 0.293 111 G HA3 0.333 4.294 3.960 0.001 0.000 0.293 111 G C 0.971 175.904 174.900 0.054 0.000 1.128 111 G CA -0.187 44.932 45.100 0.031 0.000 0.971 111 G HN 0.944 nan 8.290 nan 0.000 0.422 112 G N 2.254 111.066 108.800 0.020 0.000 2.462 112 G HA2 -0.201 3.759 3.960 0.001 0.000 0.220 112 G HA3 -0.201 3.759 3.960 0.001 0.000 0.220 112 G C 1.622 176.523 174.900 0.002 0.000 1.121 112 G CA 0.204 45.318 45.100 0.023 0.000 0.758 112 G HN 0.613 nan 8.290 nan 0.000 0.559 113 R N -0.674 119.807 120.500 -0.031 0.000 2.310 113 R HA 0.253 4.593 4.340 0.001 0.000 0.202 113 R C 1.593 177.826 176.300 -0.112 0.000 0.933 113 R CA 0.129 56.200 56.100 -0.049 0.000 1.054 113 R CB 0.097 30.372 30.300 -0.040 0.000 0.985 113 R HN 0.275 nan 8.270 nan 0.000 0.489 114 M N -0.633 118.841 119.600 -0.209 0.000 2.367 114 M HA 0.169 4.649 4.480 0.001 0.000 0.256 114 M C -0.116 175.818 176.300 -0.611 0.000 1.091 114 M CA 0.739 55.765 55.300 -0.457 0.000 1.049 114 M CB 0.335 32.536 32.600 -0.665 0.000 1.406 114 M HN 0.001 nan 8.290 nan 0.000 0.498 115 H N -0.442 118.632 119.070 0.007 0.000 2.895 115 H HA 0.346 4.903 4.556 0.001 0.000 0.373 115 H C -0.061 175.264 175.328 -0.005 0.000 1.174 115 H CA -0.677 55.376 56.048 0.008 0.000 1.144 115 H CB 1.167 30.933 29.762 0.008 0.000 1.793 115 H HN 0.037 nan 8.280 nan 0.000 0.551 116 T N -1.746 112.882 114.554 0.123 0.000 2.802 116 T HA 0.103 4.453 4.350 0.001 0.000 0.305 116 T C 1.576 176.303 174.700 0.046 0.000 1.053 116 T CA -0.491 61.644 62.100 0.058 0.000 1.058 116 T CB 0.484 69.373 68.868 0.035 0.000 0.988 116 T HN 0.253 nan 8.240 nan 0.000 0.539 117 V N 1.951 121.869 119.914 0.007 0.000 2.343 117 V HA -0.103 4.018 4.120 0.001 0.000 0.247 117 V C 3.105 179.164 176.094 -0.059 0.000 1.051 117 V CA 2.208 64.493 62.300 -0.025 0.000 1.036 117 V CB -1.682 30.122 31.823 -0.033 0.000 0.654 117 V HN 1.087 nan 8.190 nan 0.000 0.451 118 A N -0.340 122.451 122.820 -0.047 0.000 1.908 118 A HA -0.285 4.035 4.320 0.001 0.000 0.218 118 A C 2.167 179.706 177.584 -0.075 0.000 1.181 118 A CA 2.124 54.121 52.037 -0.065 0.000 0.627 118 A CB -0.505 18.474 19.000 -0.036 0.000 0.818 118 A HN 0.627 nan 8.150 nan 0.000 0.445 119 E N -0.421 119.754 120.200 -0.042 0.000 2.051 119 E HA -0.108 4.242 4.350 0.001 0.000 0.192 119 E C 2.357 178.864 176.600 -0.156 0.000 0.991 119 E CA 1.031 57.395 56.400 -0.060 0.000 0.799 119 E CB -0.301 29.420 29.700 0.034 0.000 0.748 119 E HN 0.624 nan 8.360 nan 0.000 0.449 120 A N 1.066 123.808 122.820 -0.131 0.000 1.902 120 A HA -0.172 4.148 4.320 0.001 0.000 0.217 120 A C 2.187 179.669 177.584 -0.169 0.000 1.181 120 A CA 1.133 53.068 52.037 -0.170 0.000 0.623 120 A CB -0.665 18.293 19.000 -0.070 0.000 0.818 120 A HN 0.143 nan 8.150 nan 0.000 0.443 121 L N -0.866 120.242 121.223 -0.192 0.000 2.093 121 L HA -0.182 4.159 4.340 0.001 0.000 0.208 121 L C 3.102 179.854 176.870 -0.196 0.000 1.085 121 L CA 0.927 55.589 54.840 -0.296 0.000 0.755 121 L CB -0.685 41.048 42.059 -0.543 0.000 0.904 121 L HN 0.452 nan 8.230 nan 0.000 0.435 122 A N 0.680 123.413 122.820 -0.145 0.000 1.908 122 A HA -0.221 4.100 4.320 0.001 0.000 0.218 122 A C 2.214 179.750 177.584 -0.080 0.000 1.181 122 A CA 1.748 53.732 52.037 -0.089 0.000 0.627 122 A CB -0.676 18.273 19.000 -0.084 0.000 0.818 122 A HN 0.348 nan 8.150 nan 0.000 0.445 123 I N -0.664 119.830 120.570 -0.125 0.000 2.142 123 I HA -0.225 3.945 4.170 0.001 0.000 0.240 123 I C 2.396 178.489 176.117 -0.039 0.000 1.078 123 I CA 1.255 62.480 61.300 -0.125 0.000 1.343 123 I CB -0.409 37.456 38.000 -0.225 0.000 1.046 123 I HN 0.165 nan 8.210 nan 0.000 0.405 124 V N 0.894 120.786 119.914 -0.036 0.000 2.287 124 V HA -0.338 3.783 4.120 0.001 0.000 0.248 124 V C 2.125 178.276 176.094 0.096 0.000 1.053 124 V CA 2.178 64.508 62.300 0.050 0.000 1.027 124 V CB -0.716 31.125 31.823 0.031 0.000 0.646 124 V HN 0.413 nan 8.190 nan 0.000 0.447 125 D N 0.346 120.790 120.400 0.073 0.000 2.116 125 D HA -0.172 4.469 4.640 0.001 0.000 0.193 125 D C 2.209 178.542 176.300 0.055 0.000 0.998 125 D CA 1.812 55.865 54.000 0.088 0.000 0.836 125 D CB -0.449 40.410 40.800 0.099 0.000 0.951 125 D HN 0.458 nan 8.370 nan 0.000 0.449 126 A N 0.109 122.956 122.820 0.044 0.000 1.902 126 A HA -0.164 4.157 4.320 0.001 0.000 0.217 126 A C 2.111 179.737 177.584 0.071 0.000 1.181 126 A CA 1.072 53.130 52.037 0.034 0.000 0.623 126 A CB -0.905 18.096 19.000 0.003 0.000 0.818 126 A HN 0.266 nan 8.150 nan 0.000 0.443 127 F N 1.142 121.059 119.950 -0.055 0.000 2.113 127 F HA -0.131 4.397 4.527 0.001 0.000 0.297 127 F C 2.205 177.981 175.800 -0.040 0.000 1.103 127 F CA 2.006 59.976 58.000 -0.050 0.000 1.248 127 F CB -0.276 38.688 39.000 -0.061 0.000 0.999 127 F HN 0.113 nan 8.300 nan 0.000 0.475 128 V N -1.875 117.935 119.914 -0.174 0.000 3.041 128 V HA -0.029 4.091 4.120 0.001 0.000 0.260 128 V C 1.815 177.823 176.094 -0.144 0.000 1.105 128 V CA 1.783 63.905 62.300 -0.296 0.000 1.125 128 V CB -1.494 30.117 31.823 -0.353 0.000 0.730 128 V HN 0.530 nan 8.190 nan 0.000 0.479 129 T N -3.389 111.125 114.554 -0.066 0.000 3.014 129 T HA 0.128 4.479 4.350 0.001 0.000 0.250 129 T C 0.900 175.587 174.700 -0.023 0.000 1.060 129 T CA 0.558 62.651 62.100 -0.012 0.000 1.040 129 T CB -0.388 68.494 68.868 0.024 0.000 0.971 129 T HN 0.434 nan 8.240 nan 0.000 0.497 130 T N 5.178 119.708 114.554 -0.039 0.000 2.779 130 T HA 0.419 4.770 4.350 0.001 0.000 0.296 130 T C -2.577 172.122 174.700 -0.002 0.000 0.938 130 T CA -0.931 61.163 62.100 -0.011 0.000 1.119 130 T CB 1.012 69.883 68.868 0.005 0.000 0.891 130 T HN 0.248 nan 8.240 nan 0.000 0.526 131 P HA 0.058 nan 4.420 nan 0.000 0.274 131 P C -0.168 177.224 177.300 0.154 0.000 1.231 131 P CA -0.843 62.297 63.100 0.066 0.000 0.790 131 P CB 0.549 32.270 31.700 0.035 0.000 0.951 132 W N 3.476 124.764 121.300 -0.019 0.000 2.397 132 W HA -0.032 4.628 4.660 0.001 0.000 0.327 132 W C 0.965 177.501 176.519 0.029 0.000 1.421 132 W CA 0.037 57.386 57.345 0.006 0.000 1.288 132 W CB 0.536 29.997 29.460 0.003 0.000 1.312 132 W HN 0.538 nan 8.180 nan 0.000 0.559 133 S N 4.491 120.014 115.700 -0.296 0.000 2.399 133 S HA -0.251 4.219 4.470 0.001 0.000 0.231 133 S C 1.092 175.217 174.600 -0.790 0.000 1.022 133 S CA 1.672 59.616 58.200 -0.428 0.000 0.983 133 S CB -0.256 62.830 63.200 -0.190 0.000 0.803 133 S HN 0.748 nan 8.310 nan 0.000 0.480 134 K N 0.076 119.416 120.400 -1.765 0.000 3.341 134 K HA -0.156 4.164 4.320 0.001 0.000 0.305 134 K C 0.249 176.501 176.600 -0.579 0.000 1.270 134 K CA 0.339 55.867 56.287 -1.264 0.000 0.897 134 K CB -2.594 29.518 32.500 -0.646 0.000 1.264 134 K HN 0.684 nan 8.250 nan 0.000 0.468 135 A N 1.451 123.984 122.820 -0.478 0.000 2.511 135 A HA 0.011 4.332 4.320 0.001 0.000 0.242 135 A C 1.464 178.921 177.584 -0.211 0.000 1.069 135 A CA 0.492 52.355 52.037 -0.289 0.000 0.763 135 A CB 0.581 19.386 19.000 -0.325 0.000 1.001 135 A HN 0.402 nan 8.150 nan 0.000 0.498 136 Q N 1.466 121.168 119.800 -0.163 0.000 2.096 136 Q HA -0.283 4.058 4.340 0.001 0.000 0.208 136 Q C 2.145 178.101 176.000 -0.073 0.000 0.993 136 Q CA 2.494 58.244 55.803 -0.087 0.000 0.862 136 Q CB -0.142 28.547 28.738 -0.082 0.000 0.915 136 Q HN 0.897 nan 8.270 nan 0.000 0.416 137 R N -1.290 119.103 120.500 -0.178 0.000 2.090 137 R HA -0.145 4.195 4.340 0.001 0.000 0.228 137 R C 1.822 178.104 176.300 -0.029 0.000 1.110 137 R CA 1.474 57.489 56.100 -0.141 0.000 0.973 137 R CB -0.656 29.513 30.300 -0.219 0.000 0.869 137 R HN 0.389 nan 8.270 nan 0.000 0.440 138 H N 0.798 119.898 119.070 0.051 0.000 2.326 138 H HA -0.090 4.466 4.556 0.001 0.000 0.301 138 H C 2.061 177.553 175.328 0.274 0.000 1.081 138 H CA 1.840 57.993 56.048 0.174 0.000 1.334 138 H CB -0.362 29.568 29.762 0.280 0.000 1.385 138 H HN 0.270 nan 8.280 nan 0.000 0.504 139 Q N 1.303 121.354 119.800 0.418 0.000 2.084 139 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 139 Q C 2.505 178.612 176.000 0.179 0.000 0.978 139 Q CA 1.577 57.585 55.803 0.341 0.000 0.844 139 Q CB -0.098 28.814 28.738 0.289 0.000 0.898 139 Q HN 0.345 nan 8.270 nan 0.000 0.426 140 R N -0.488 120.085 120.500 0.122 0.000 2.091 140 R HA -0.155 4.186 4.340 0.001 0.000 0.238 140 R C 2.195 178.543 176.300 0.081 0.000 1.136 140 R CA 1.776 57.923 56.100 0.077 0.000 0.959 140 R CB -0.061 30.265 30.300 0.044 0.000 0.856 140 R HN 0.196 nan 8.270 nan 0.000 0.437 141 R N 0.020 120.581 120.500 0.103 0.000 2.066 141 R HA -0.029 4.311 4.340 0.001 0.000 0.232 141 R C 2.391 178.741 176.300 0.083 0.000 1.131 141 R CA 1.684 57.841 56.100 0.094 0.000 0.955 141 R CB -0.339 30.035 30.300 0.123 0.000 0.851 141 R HN 0.265 nan 8.270 nan 0.000 0.432 142 I N 1.150 121.778 120.570 0.097 0.000 2.208 142 I HA -0.310 3.861 4.170 0.001 0.000 0.245 142 I C 1.413 177.556 176.117 0.043 0.000 1.097 142 I CA 1.318 62.648 61.300 0.050 0.000 1.363 142 I CB -0.293 37.716 38.000 0.015 0.000 1.051 142 I HN 0.162 nan 8.210 nan 0.000 0.413 143 D N 0.748 121.184 120.400 0.059 0.000 2.144 143 D HA -0.103 4.537 4.640 0.001 0.000 0.200 143 D C 2.245 178.572 176.300 0.045 0.000 0.978 143 D CA 1.205 55.233 54.000 0.047 0.000 0.833 143 D CB -0.158 40.673 40.800 0.053 0.000 0.961 143 D HN 0.344 nan 8.370 nan 0.000 0.470 144 I N 0.324 120.925 120.570 0.050 0.000 2.226 144 I HA -0.240 3.931 4.170 0.001 0.000 0.245 144 I C 2.287 178.446 176.117 0.069 0.000 1.100 144 I CA 0.517 61.848 61.300 0.052 0.000 1.374 144 I CB -0.092 37.934 38.000 0.044 0.000 1.057 144 I HN 0.010 nan 8.210 nan 0.000 0.413 145 L N 1.110 122.370 121.223 0.063 0.000 2.046 145 L HA -0.137 4.203 4.340 0.001 0.000 0.208 145 L C 2.565 179.489 176.870 0.090 0.000 1.077 145 L CA 2.098 56.989 54.840 0.084 0.000 0.747 145 L CB -0.823 41.271 42.059 0.058 0.000 0.896 145 L HN 0.192 nan 8.230 nan 0.000 0.432 146 A N -0.898 121.949 122.820 0.044 0.000 1.933 146 A HA -0.246 4.074 4.320 0.001 0.000 0.218 146 A C 2.246 179.825 177.584 -0.007 0.000 1.175 146 A CA 1.717 53.761 52.037 0.011 0.000 0.628 146 A CB -0.658 18.343 19.000 0.002 0.000 0.814 146 A HN 0.521 nan 8.150 nan 0.000 0.444 147 E N -0.980 119.230 120.200 0.017 0.000 2.077 147 E HA -0.214 4.137 4.350 0.001 0.000 0.193 147 E C 1.749 178.342 176.600 -0.012 0.000 0.989 147 E CA 1.700 58.102 56.400 0.003 0.000 0.800 147 E CB -0.585 29.132 29.700 0.029 0.000 0.746 147 E HN 0.698 nan 8.360 nan 0.000 0.452 148 Y N 1.066 121.320 120.300 -0.075 0.000 2.181 148 Y HA -0.147 4.404 4.550 0.001 0.000 0.288 148 Y C 2.072 177.809 175.900 -0.272 0.000 1.146 148 Y CA 2.154 60.190 58.100 -0.107 0.000 1.164 148 Y CB -0.035 38.398 38.460 -0.045 0.000 0.982 148 Y HN 0.094 nan 8.280 nan 0.000 0.515 149 E N 0.010 120.025 120.200 -0.309 0.000 2.118 149 E HA -0.290 4.060 4.350 0.001 0.000 0.195 149 E C 2.349 178.584 176.600 -0.609 0.000 0.992 149 E CA 1.240 57.340 56.400 -0.500 0.000 0.804 149 E CB -0.185 29.422 29.700 -0.156 0.000 0.741 149 E HN 0.447 nan 8.360 nan 0.000 0.458 150 R N 0.007 120.300 120.500 -0.345 0.000 2.075 150 R HA -0.109 4.232 4.340 0.001 0.000 0.232 150 R C 2.239 178.385 176.300 -0.257 0.000 1.126 150 R CA 1.940 57.902 56.100 -0.231 0.000 0.963 150 R CB -0.009 30.217 30.300 -0.123 0.000 0.858 150 R HN 0.220 nan 8.270 nan 0.000 0.435 151 T N -4.785 109.580 114.554 -0.315 0.000 2.971 151 T HA 0.084 4.434 4.350 0.001 0.000 0.252 151 T C 0.114 174.692 174.700 -0.203 0.000 1.022 151 T CA 0.180 62.166 62.100 -0.190 0.000 0.980 151 T CB -0.005 68.804 68.868 -0.098 0.000 1.044 151 T HN 0.516 nan 8.240 nan 0.000 0.501 152 H N 1.478 120.292 119.070 -0.426 0.000 2.731 152 H HA -0.122 4.435 4.556 0.001 0.000 0.305 152 H C -0.491 174.727 175.328 -0.183 0.000 1.132 152 H CA 0.941 56.607 56.048 -0.637 0.000 1.148 152 H CB -1.800 27.723 29.762 -0.399 0.000 1.379 152 H HN 0.609 nan 8.280 nan 0.000 0.398 153 E N 0.539 120.750 120.200 0.019 0.000 2.081 153 E HA 0.514 4.864 4.350 0.001 0.000 0.281 153 E C 0.096 176.891 176.600 0.325 0.000 0.986 153 E CA -0.067 56.427 56.400 0.156 0.000 0.796 153 E CB 1.103 30.849 29.700 0.077 0.000 1.085 153 E HN 0.472 nan 8.360 nan 0.000 0.398 154 A N 5.652 128.664 122.820 0.320 0.000 2.548 154 A HA 0.166 4.486 4.320 0.001 0.000 0.247 154 A C -1.844 175.804 177.584 0.107 0.000 1.067 154 A CA -1.047 51.108 52.037 0.195 0.000 0.757 154 A CB -0.415 18.642 19.000 0.094 0.000 0.996 154 A HN 0.395 nan 8.150 nan 0.000 0.504 155 P HA 0.304 nan 4.420 nan 0.000 0.272 155 P C -2.435 174.875 177.300 0.018 0.000 1.230 155 P CA -1.010 62.114 63.100 0.040 0.000 0.788 155 P CB -0.355 31.361 31.700 0.027 0.000 0.949 156 P HA 0.106 nan 4.420 nan 0.000 0.271 156 P C -0.701 176.602 177.300 0.005 0.000 1.218 156 P CA -0.036 63.072 63.100 0.014 0.000 0.780 156 P CB 0.478 32.187 31.700 0.016 0.000 0.901 157 V N 4.507 124.423 119.914 0.003 0.000 2.407 157 V HA 0.231 4.351 4.120 0.001 0.000 0.278 157 V C -1.712 174.384 176.094 0.004 0.000 1.037 157 V CA -1.242 61.058 62.300 0.000 0.000 0.900 157 V CB 0.396 32.217 31.823 -0.003 0.000 0.983 157 V HN 0.626 nan 8.190 nan 0.000 0.459 158 P HA 0.608 nan 4.420 nan 0.000 0.271 158 P C 0.076 177.379 177.300 0.005 0.000 1.220 158 P CA 0.212 63.316 63.100 0.005 0.000 0.768 158 P CB 0.830 32.534 31.700 0.006 0.000 0.848 159 G N 0.000 108.803 108.800 0.005 0.000 5.446 159 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 159 G CA 0.000 nan 45.100 nan 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925