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 1y0g_1_B DATA FIRST_RESID 23 DATA SEQUENCE ADYKIDKEGQ HAFVNFRIQH LGYSWLYGTF KDFDGTFTFD EKNPAADKVN DATA SEQUENCE VTINTTSVDT NHAERDKHLR SADFLNTAKY PQATFTSTSV KKDGDELDIT DATA SEQUENCE GDLTLNGVTK PVTLEAKLIG QGDDPWGGKR AGFEAEGKIK LKDFNIKTDL DATA SEQUENCE GPASQEVDLI ISVEGVQQK 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.588 177.584 0.007 0.000 1.274 23 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 23 A CB 0.000 18.907 19.000 -0.155 0.000 0.831 24 D N 0.537 120.835 120.400 -0.171 0.000 2.210 24 D HA 0.645 5.284 4.640 -0.002 0.000 0.249 24 D C -1.098 174.980 176.300 -0.369 0.000 1.078 24 D CA 0.871 54.799 54.000 -0.120 0.000 0.875 24 D CB 0.763 41.512 40.800 -0.084 0.000 1.175 24 D HN 0.352 nan 8.370 nan 0.000 0.440 25 Y N 0.326 120.424 120.300 -0.337 0.000 2.536 25 Y HA 0.407 4.956 4.550 -0.002 0.000 0.347 25 Y C 0.195 175.853 175.900 -0.403 0.000 1.000 25 Y CA -1.153 56.656 58.100 -0.484 0.000 1.051 25 Y CB 1.711 39.558 38.460 -1.021 0.000 1.259 25 Y HN 0.001 nan 8.280 nan 0.000 0.468 26 K N 2.252 122.614 120.400 -0.062 0.000 2.358 26 K HA 0.512 4.830 4.320 -0.002 0.000 0.260 26 K C -1.163 175.477 176.600 0.067 0.000 0.956 26 K CA -0.285 55.999 56.287 -0.005 0.000 0.834 26 K CB 0.509 33.008 32.500 -0.002 0.000 1.102 26 K HN 0.650 nan 8.250 nan 0.000 0.431 27 I N 3.032 123.678 120.570 0.127 0.000 2.752 27 I HA -0.073 4.095 4.170 -0.002 0.000 0.289 27 I C 0.347 176.508 176.117 0.073 0.000 1.197 27 I CA 0.242 61.655 61.300 0.188 0.000 1.432 27 I CB 0.400 38.524 38.000 0.208 0.000 1.359 27 I HN 0.678 nan 8.210 nan 0.000 0.571 28 D N 6.682 127.140 120.400 0.097 0.000 2.489 28 D HA -0.037 4.602 4.640 -0.002 0.000 0.237 28 D C 1.051 177.305 176.300 -0.077 0.000 1.212 28 D CA 0.363 54.395 54.000 0.053 0.000 1.058 28 D CB 0.309 41.209 40.800 0.167 0.000 1.098 28 D HN 0.441 nan 8.370 nan 0.000 0.509 29 K N 1.842 122.157 120.400 -0.141 0.000 2.167 29 K HA -0.107 4.211 4.320 -0.002 0.000 0.203 29 K C 1.200 177.686 176.600 -0.189 0.000 1.052 29 K CA 0.722 56.861 56.287 -0.245 0.000 0.956 29 K CB 0.349 32.702 32.500 -0.245 0.000 0.735 29 K HN 0.139 nan 8.250 nan 0.000 0.451 30 E N -0.145 119.982 120.200 -0.122 0.000 2.058 30 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 30 E C 1.738 178.261 176.600 -0.129 0.000 0.997 30 E CA 1.573 57.908 56.400 -0.108 0.000 0.801 30 E CB -0.260 29.391 29.700 -0.081 0.000 0.746 30 E HN 0.471 nan 8.360 nan 0.000 0.450 31 G N -0.541 108.190 108.800 -0.115 0.000 3.088 31 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.217 31 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.217 31 G C -0.016 174.569 174.900 -0.525 0.000 1.159 31 G CA -0.155 44.835 45.100 -0.183 0.000 0.760 31 G HN 0.098 nan 8.290 nan 0.000 0.550 32 Q N 0.453 120.017 119.800 -0.393 0.000 2.443 32 Q HA -0.242 4.097 4.340 -0.002 0.000 0.337 32 Q C -0.587 175.028 176.000 -0.642 0.000 1.401 32 Q CA 0.482 55.994 55.803 -0.485 0.000 0.943 32 Q CB -2.418 26.078 28.738 -0.405 0.000 1.177 32 Q HN 0.770 nan 8.270 nan 0.000 0.394 33 H N -0.664 118.307 119.070 -0.165 0.000 2.423 33 H HA 0.689 5.244 4.556 -0.002 0.000 0.227 33 H C -0.127 175.177 175.328 -0.041 0.000 1.596 33 H CA 0.337 56.372 56.048 -0.021 0.000 1.207 33 H CB 0.655 30.472 29.762 0.091 0.000 1.595 33 H HN 0.420 nan 8.280 nan 0.000 0.534 34 A N 1.200 123.845 122.820 -0.293 0.000 2.555 34 A HA 0.606 4.925 4.320 -0.002 0.000 0.297 34 A C -1.817 175.598 177.584 -0.282 0.000 1.060 34 A CA -0.622 51.398 52.037 -0.028 0.000 0.710 34 A CB 1.036 20.070 19.000 0.057 0.000 1.282 34 A HN 0.244 nan 8.150 nan 0.000 0.399 35 F N 1.025 121.199 119.950 0.373 0.000 2.588 35 F HA 0.500 5.026 4.527 -0.002 0.000 0.318 35 F C -0.171 175.637 175.800 0.014 0.000 1.155 35 F CA -0.703 57.444 58.000 0.244 0.000 0.967 35 F CB 2.634 41.707 39.000 0.121 0.000 1.236 35 F HN 0.277 nan 8.300 nan 0.000 0.455 36 V N 3.759 123.668 119.914 -0.008 0.000 2.239 36 V HA 0.299 4.418 4.120 -0.002 0.000 0.267 36 V C -0.314 175.863 176.094 0.138 0.000 1.056 36 V CA -0.661 61.559 62.300 -0.132 0.000 0.830 36 V CB 0.114 31.635 31.823 -0.504 0.000 1.090 36 V HN 0.763 nan 8.190 nan 0.000 0.459 37 N N 3.697 122.474 118.700 0.130 0.000 2.478 37 N HA 0.868 5.607 4.740 -0.002 0.000 0.275 37 N C -0.858 174.760 175.510 0.180 0.000 1.221 37 N CA -0.564 52.536 53.050 0.082 0.000 0.979 37 N CB 1.702 40.198 38.487 0.016 0.000 1.202 37 N HN 0.533 nan 8.380 nan 0.000 0.564 38 F N -2.145 117.822 119.950 0.028 0.000 2.741 38 F HA 0.593 5.119 4.527 -0.002 0.000 0.311 38 F C -1.581 174.166 175.800 -0.087 0.000 1.149 38 F CA -1.327 56.661 58.000 -0.021 0.000 0.930 38 F CB 1.187 40.197 39.000 0.016 0.000 1.312 38 F HN 0.463 nan 8.300 nan 0.000 0.450 39 R N 2.320 122.895 120.500 0.125 0.000 2.707 39 R HA 0.911 5.250 4.340 -0.002 0.000 0.272 39 R C -2.352 174.080 176.300 0.220 0.000 1.011 39 R CA -1.006 55.028 56.100 -0.110 0.000 0.893 39 R CB 2.628 32.451 30.300 -0.796 0.000 1.233 39 R HN 1.111 nan 8.270 nan 0.000 0.464 40 I N 0.923 121.687 120.570 0.324 0.000 2.787 40 I HA 0.168 4.337 4.170 -0.002 0.000 0.294 40 I C -0.992 175.215 176.117 0.150 0.000 1.365 40 I CA -0.775 60.711 61.300 0.311 0.000 1.029 40 I CB 2.782 40.884 38.000 0.169 0.000 1.313 40 I HN 0.760 nan 8.210 nan 0.000 0.431 41 Q N 5.224 124.925 119.800 -0.166 0.000 2.421 41 Q HA 0.139 4.477 4.340 -0.002 0.000 0.255 41 Q C -0.710 175.211 176.000 -0.132 0.000 1.013 41 Q CA 0.032 55.613 55.803 -0.370 0.000 0.895 41 Q CB 0.576 28.937 28.738 -0.628 0.000 1.271 41 Q HN 0.461 nan 8.270 nan 0.000 0.460 42 H N 3.608 122.549 119.070 -0.215 0.000 2.595 42 H HA 0.144 4.699 4.556 -0.002 0.000 0.313 42 H C 0.241 175.413 175.328 -0.261 0.000 1.023 42 H CA -0.280 55.665 56.048 -0.172 0.000 1.218 42 H CB 0.246 29.947 29.762 -0.102 0.000 1.403 42 H HN 0.775 nan 8.280 nan 0.000 0.477 43 L N 4.126 124.955 121.223 -0.657 0.000 4.739 43 L HA -0.336 4.003 4.340 -0.002 0.000 0.437 43 L C 1.249 177.649 176.870 -0.783 0.000 1.117 43 L CA 0.891 55.232 54.840 -0.832 0.000 0.970 43 L CB -1.780 39.550 42.059 -1.216 0.000 1.965 43 L HN 0.988 nan 8.230 nan 0.000 0.872 44 G N -1.624 106.909 108.800 -0.445 0.000 2.148 44 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.254 44 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.254 44 G C 0.361 175.230 174.900 -0.051 0.000 0.981 44 G CA 0.688 45.622 45.100 -0.276 0.000 0.670 44 G HN 0.617 nan 8.290 nan 0.000 0.528 45 Y N 0.589 120.780 120.300 -0.181 0.000 2.479 45 Y HA 0.333 4.882 4.550 -0.002 0.000 0.283 45 Y C 1.707 177.545 175.900 -0.103 0.000 1.109 45 Y CA 0.435 58.465 58.100 -0.117 0.000 1.239 45 Y CB 0.578 38.996 38.460 -0.070 0.000 1.108 45 Y HN 0.607 nan 8.280 nan 0.000 0.548 46 S N -2.070 113.646 115.700 0.027 0.000 2.643 46 S HA 0.326 4.795 4.470 -0.002 0.000 0.270 46 S C -1.630 172.903 174.600 -0.111 0.000 1.166 46 S CA -1.100 57.101 58.200 0.001 0.000 0.815 46 S CB 0.969 64.248 63.200 0.132 0.000 1.139 46 S HN 0.222 nan 8.310 nan 0.000 0.472 47 W N 0.849 122.178 121.300 0.048 0.000 2.351 47 W HA 0.631 5.290 4.660 -0.002 0.000 0.311 47 W C -0.332 176.140 176.519 -0.078 0.000 1.168 47 W CA -0.581 56.721 57.345 -0.072 0.000 1.200 47 W CB 1.242 30.613 29.460 -0.148 0.000 1.221 47 W HN 0.640 nan 8.180 nan 0.000 0.519 48 L N 5.075 126.378 121.223 0.134 0.000 2.280 48 L HA 0.451 4.790 4.340 -0.002 0.000 0.287 48 L C -1.149 175.679 176.870 -0.070 0.000 1.023 48 L CA -0.709 54.167 54.840 0.060 0.000 0.819 48 L CB 0.342 42.422 42.059 0.034 0.000 1.212 48 L HN 0.368 nan 8.230 nan 0.000 0.420 49 Y N 3.212 123.477 120.300 -0.057 0.000 2.376 49 Y HA 0.769 5.318 4.550 -0.002 0.000 0.325 49 Y C 0.814 176.428 175.900 -0.476 0.000 1.199 49 Y CA -0.041 57.913 58.100 -0.243 0.000 1.206 49 Y CB 2.038 40.376 38.460 -0.203 0.000 1.229 49 Y HN 0.594 nan 8.280 nan 0.000 0.480 50 G N -0.118 108.180 108.800 -0.837 0.000 2.649 50 G HA2 0.546 4.505 3.960 -0.002 0.000 0.290 50 G HA3 0.546 4.505 3.960 -0.002 0.000 0.290 50 G C -1.531 172.706 174.900 -1.106 0.000 1.426 50 G CA -0.714 43.697 45.100 -1.148 0.000 0.794 50 G HN 0.567 nan 8.290 nan 0.000 0.483 51 T N -1.226 112.961 114.554 -0.612 0.000 2.821 51 T HA 0.618 4.966 4.350 -0.002 0.000 0.306 51 T C -1.998 172.597 174.700 -0.174 0.000 1.313 51 T CA -0.464 61.507 62.100 -0.216 0.000 1.012 51 T CB 1.200 70.047 68.868 -0.035 0.000 1.298 51 T HN 0.359 nan 8.240 nan 0.000 0.502 52 F N 3.159 123.207 119.950 0.164 0.000 2.359 52 F HA 0.448 4.974 4.527 -0.002 0.000 0.369 52 F C 1.465 177.389 175.800 0.207 0.000 1.084 52 F CA -0.744 57.352 58.000 0.160 0.000 1.096 52 F CB 1.409 40.465 39.000 0.094 0.000 1.335 52 F HN 0.523 nan 8.300 nan 0.000 0.457 53 K N 0.226 120.806 120.400 0.299 0.000 2.360 53 K HA -0.130 4.188 4.320 -0.002 0.000 0.201 53 K C 0.041 176.791 176.600 0.250 0.000 1.046 53 K CA 0.950 57.386 56.287 0.248 0.000 0.945 53 K CB 0.062 32.644 32.500 0.138 0.000 0.750 53 K HN 0.363 nan 8.250 nan 0.000 0.464 54 D N 0.074 120.655 120.400 0.302 0.000 2.454 54 D HA 0.223 4.862 4.640 -0.002 0.000 0.247 54 D C -1.173 175.314 176.300 0.311 0.000 1.129 54 D CA -0.636 53.489 54.000 0.207 0.000 0.877 54 D CB 0.311 41.194 40.800 0.138 0.000 1.082 54 D HN -0.019 nan 8.370 nan 0.000 0.537 55 F N 0.926 120.898 119.950 0.036 0.000 2.741 55 F HA 0.717 5.242 4.527 -0.002 0.000 0.313 55 F C -1.495 174.316 175.800 0.018 0.000 1.153 55 F CA -0.930 57.086 58.000 0.027 0.000 0.931 55 F CB 1.592 40.609 39.000 0.028 0.000 1.335 55 F HN 0.013 nan 8.300 nan 0.000 0.460 56 D N -0.948 119.506 120.400 0.089 0.000 2.677 56 D HA 0.752 5.391 4.640 -0.002 0.000 0.298 56 D C -0.752 175.637 176.300 0.148 0.000 1.250 56 D CA 0.252 54.240 54.000 -0.020 0.000 0.888 56 D CB 2.429 43.220 40.800 -0.016 0.000 1.397 56 D HN 1.263 nan 8.370 nan 0.000 0.461 57 G N -0.841 108.028 108.800 0.115 0.000 2.321 57 G HA2 0.502 4.461 3.960 -0.002 0.000 0.298 57 G HA3 0.502 4.461 3.960 -0.002 0.000 0.298 57 G C -1.260 173.743 174.900 0.171 0.000 1.385 57 G CA 0.057 45.261 45.100 0.173 0.000 0.856 57 G HN 0.720 nan 8.290 nan 0.000 0.584 58 T N -2.201 112.471 114.554 0.197 0.000 2.865 58 T HA 0.912 5.261 4.350 -0.002 0.000 0.294 58 T C -0.915 173.965 174.700 0.300 0.000 1.119 58 T CA -0.465 61.732 62.100 0.163 0.000 1.007 58 T CB 2.179 71.096 68.868 0.081 0.000 1.225 58 T HN 2.115 nan 8.240 nan 0.000 0.515 59 F N -1.913 118.131 119.950 0.158 0.000 2.669 59 F HA 0.639 5.165 4.527 -0.002 0.000 0.315 59 F C -1.209 174.737 175.800 0.245 0.000 1.109 59 F CA -0.997 57.089 58.000 0.143 0.000 1.028 59 F CB 0.940 39.974 39.000 0.057 0.000 1.287 59 F HN 0.622 nan 8.300 nan 0.000 0.452 60 T N 4.159 118.946 114.554 0.387 0.000 2.767 60 T HA 0.470 4.819 4.350 -0.002 0.000 0.288 60 T C -1.430 173.587 174.700 0.528 0.000 0.963 60 T CA -0.198 62.120 62.100 0.364 0.000 1.019 60 T CB 0.789 69.780 68.868 0.205 0.000 0.923 60 T HN 0.608 nan 8.240 nan 0.000 0.468 61 F N 3.570 123.779 119.950 0.432 0.000 2.499 61 F HA 0.455 4.980 4.527 -0.002 0.000 0.333 61 F C -0.966 175.024 175.800 0.317 0.000 1.138 61 F CA -0.892 57.328 58.000 0.367 0.000 0.945 61 F CB 1.128 40.387 39.000 0.431 0.000 1.181 61 F HN 0.358 nan 8.300 nan 0.000 0.435 62 D N 5.315 125.589 120.400 -0.210 0.000 2.469 62 D HA 0.118 4.756 4.640 -0.002 0.000 0.251 62 D C 0.610 176.652 176.300 -0.430 0.000 1.173 62 D CA -0.148 53.674 54.000 -0.296 0.000 0.882 62 D CB 1.594 42.348 40.800 -0.077 0.000 1.129 62 D HN 0.818 nan 8.370 nan 0.000 0.549 63 E N 2.249 122.063 120.200 -0.644 0.000 2.204 63 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 63 E C 1.032 177.565 176.600 -0.111 0.000 0.990 63 E CA 0.989 57.171 56.400 -0.362 0.000 0.821 63 E CB 0.458 30.001 29.700 -0.260 0.000 0.750 63 E HN 0.230 nan 8.360 nan 0.000 0.477 64 K N -0.043 120.297 120.400 -0.100 0.000 2.211 64 K HA 0.011 4.330 4.320 -0.002 0.000 0.201 64 K C 0.702 177.289 176.600 -0.022 0.000 1.052 64 K CA 0.351 56.614 56.287 -0.040 0.000 0.973 64 K CB 0.045 32.524 32.500 -0.034 0.000 0.766 64 K HN -0.055 nan 8.250 nan 0.000 0.466 65 N N 1.845 120.526 118.700 -0.031 0.000 2.904 65 N HA 0.129 4.868 4.740 -0.002 0.000 0.257 65 N C -2.060 173.456 175.510 0.010 0.000 1.363 65 N CA -2.056 50.991 53.050 -0.005 0.000 0.856 65 N CB 1.065 39.550 38.487 -0.005 0.000 1.166 65 N HN -0.159 nan 8.380 nan 0.000 0.499 66 P HA -0.112 nan 4.420 nan 0.000 0.220 66 P C 0.791 178.127 177.300 0.060 0.000 1.148 66 P CA 0.708 63.847 63.100 0.065 0.000 0.803 66 P CB 0.332 32.078 31.700 0.077 0.000 0.782 67 A N 0.099 122.944 122.820 0.042 0.000 2.168 67 A HA 0.185 4.504 4.320 -0.002 0.000 0.215 67 A C 2.224 179.831 177.584 0.037 0.000 1.152 67 A CA 1.268 53.327 52.037 0.036 0.000 0.716 67 A CB -0.972 18.044 19.000 0.026 0.000 0.794 67 A HN 0.255 nan 8.150 nan 0.000 0.465 68 A N -0.437 122.408 122.820 0.042 0.000 2.238 68 A HA 0.236 4.555 4.320 -0.002 0.000 0.210 68 A C 0.074 177.701 177.584 0.071 0.000 1.179 68 A CA -0.134 51.930 52.037 0.045 0.000 0.827 68 A CB -0.102 18.919 19.000 0.035 0.000 0.856 68 A HN 0.354 nan 8.150 nan 0.000 0.488 69 D N 1.309 121.764 120.400 0.092 0.000 2.423 69 D HA 0.340 4.979 4.640 -0.002 0.000 0.238 69 D C 0.212 176.578 176.300 0.109 0.000 1.142 69 D CA 0.893 54.975 54.000 0.136 0.000 0.884 69 D CB 0.577 41.469 40.800 0.153 0.000 1.199 69 D HN 0.328 nan 8.370 nan 0.000 0.438 70 K N -0.185 120.301 120.400 0.144 0.000 2.495 70 K HA 0.777 5.096 4.320 -0.002 0.000 0.268 70 K C -1.500 175.196 176.600 0.161 0.000 1.008 70 K CA -1.115 55.239 56.287 0.113 0.000 0.882 70 K CB 3.010 35.570 32.500 0.099 0.000 1.443 70 K HN 0.149 nan 8.250 nan 0.000 0.447 71 V N 1.372 121.361 119.914 0.124 0.000 2.882 71 V HA 0.419 4.538 4.120 -0.002 0.000 0.295 71 V C -2.221 173.946 176.094 0.122 0.000 1.273 71 V CA -0.491 61.916 62.300 0.178 0.000 0.949 71 V CB 2.020 33.951 31.823 0.179 0.000 1.071 71 V HN 0.843 nan 8.190 nan 0.000 0.432 72 N N 4.221 123.020 118.700 0.164 0.000 2.533 72 N HA 0.657 5.396 4.740 -0.002 0.000 0.289 72 N C -1.255 174.356 175.510 0.170 0.000 1.103 72 N CA 0.051 53.171 53.050 0.118 0.000 0.877 72 N CB 2.029 40.561 38.487 0.074 0.000 1.419 72 N HN 0.941 nan 8.380 nan 0.000 0.517 73 V N 0.551 120.583 119.914 0.198 0.000 2.823 73 V HA 0.821 4.940 4.120 -0.002 0.000 0.312 73 V C -0.442 175.745 176.094 0.154 0.000 1.072 73 V CA -0.383 62.041 62.300 0.206 0.000 0.937 73 V CB 1.781 33.747 31.823 0.238 0.000 1.013 73 V HN 0.481 nan 8.190 nan 0.000 0.430 74 T N 5.653 120.299 114.554 0.153 0.000 2.841 74 T HA 0.740 5.089 4.350 -0.002 0.000 0.283 74 T C -0.512 174.265 174.700 0.128 0.000 1.000 74 T CA -0.158 62.006 62.100 0.107 0.000 0.977 74 T CB 1.168 70.088 68.868 0.086 0.000 0.979 74 T HN 0.707 nan 8.240 nan 0.000 0.446 75 I N 2.873 123.473 120.570 0.051 0.000 2.498 75 I HA 0.365 4.534 4.170 -0.002 0.000 0.290 75 I C -0.079 176.053 176.117 0.024 0.000 1.032 75 I CA -0.816 60.502 61.300 0.029 0.000 1.073 75 I CB 2.005 39.886 38.000 -0.198 0.000 1.251 75 I HN 0.546 nan 8.210 nan 0.000 0.426 76 N N 3.883 122.640 118.700 0.096 0.000 2.521 76 N HA 0.089 4.827 4.740 -0.002 0.000 0.236 76 N C 1.163 176.765 175.510 0.153 0.000 1.067 76 N CA -0.208 52.905 53.050 0.106 0.000 0.939 76 N CB 0.993 39.549 38.487 0.116 0.000 1.201 76 N HN 0.704 nan 8.380 nan 0.000 0.511 77 T N -1.962 112.660 114.554 0.113 0.000 2.897 77 T HA -0.217 4.132 4.350 -0.002 0.000 0.271 77 T C 1.872 176.765 174.700 0.322 0.000 1.084 77 T CA 1.299 63.535 62.100 0.225 0.000 1.123 77 T CB -0.197 68.756 68.868 0.142 0.000 0.865 77 T HN 0.357 nan 8.240 nan 0.000 0.496 78 T N 2.062 116.742 114.554 0.209 0.000 3.007 78 T HA -0.056 4.293 4.350 -0.002 0.000 0.270 78 T C 1.840 176.641 174.700 0.169 0.000 1.107 78 T CA 1.318 63.517 62.100 0.166 0.000 1.118 78 T CB -0.785 68.151 68.868 0.113 0.000 0.889 78 T HN 0.718 nan 8.240 nan 0.000 0.506 79 S N 0.578 116.412 115.700 0.224 0.000 2.701 79 S HA 0.192 4.661 4.470 -0.002 0.000 0.220 79 S C 0.662 175.365 174.600 0.170 0.000 0.954 79 S CA -0.402 57.917 58.200 0.198 0.000 0.936 79 S CB -0.594 62.739 63.200 0.221 0.000 0.777 79 S HN 0.313 nan 8.310 nan 0.000 0.518 80 V N 2.069 122.060 119.914 0.129 0.000 2.763 80 V HA 0.308 4.427 4.120 -0.002 0.000 0.306 80 V C -0.526 175.513 176.094 -0.093 0.000 1.059 80 V CA 0.405 62.587 62.300 -0.196 0.000 1.138 80 V CB 1.089 32.792 31.823 -0.199 0.000 0.940 80 V HN 0.591 nan 8.190 nan 0.000 0.489 81 D N 2.884 123.197 120.400 -0.145 0.000 2.764 81 D HA 0.348 4.987 4.640 -0.002 0.000 0.227 81 D C 0.117 176.345 176.300 -0.119 0.000 1.347 81 D CA 0.220 54.174 54.000 -0.077 0.000 0.953 81 D CB 1.960 42.735 40.800 -0.041 0.000 1.476 81 D HN 0.682 nan 8.370 nan 0.000 0.585 82 T N 0.839 115.355 114.554 -0.063 0.000 3.200 82 T HA 0.212 4.561 4.350 -0.002 0.000 0.284 82 T C 0.632 175.325 174.700 -0.013 0.000 1.009 82 T CA -0.276 61.781 62.100 -0.073 0.000 0.907 82 T CB -0.406 68.437 68.868 -0.040 0.000 1.120 82 T HN 0.372 nan 8.240 nan 0.000 0.534 83 N N 2.024 120.724 118.700 0.000 0.000 2.756 83 N HA -0.227 4.512 4.740 -0.002 0.000 0.248 83 N C -0.892 174.671 175.510 0.087 0.000 1.062 83 N CA 0.786 53.848 53.050 0.021 0.000 0.696 83 N CB -2.045 36.443 38.487 0.002 0.000 0.946 83 N HN 0.856 nan 8.380 nan 0.000 0.548 84 H N -1.160 117.897 119.070 -0.021 0.000 3.278 84 H HA 0.462 5.016 4.556 -0.002 0.000 0.326 84 H C 0.884 176.216 175.328 0.007 0.000 1.113 84 H CA 0.236 56.277 56.048 -0.011 0.000 1.553 84 H CB 0.713 30.462 29.762 -0.022 0.000 1.997 84 H HN 0.189 nan 8.280 nan 0.000 0.456 85 A N 4.003 126.720 122.820 -0.172 0.000 1.884 85 A HA -0.223 4.095 4.320 -0.002 0.000 0.219 85 A C 2.036 179.650 177.584 0.049 0.000 1.197 85 A CA 1.829 53.828 52.037 -0.064 0.000 0.637 85 A CB -0.094 18.843 19.000 -0.105 0.000 0.827 85 A HN 0.693 nan 8.150 nan 0.000 0.450 86 E N -0.697 119.550 120.200 0.078 0.000 2.031 86 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 86 E C 2.176 179.018 176.600 0.402 0.000 0.994 86 E CA 1.464 58.025 56.400 0.267 0.000 0.800 86 E CB -0.468 29.440 29.700 0.346 0.000 0.752 86 E HN 0.710 nan 8.360 nan 0.000 0.447 87 R N 0.767 121.552 120.500 0.474 0.000 2.096 87 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 87 R C 1.508 177.914 176.300 0.177 0.000 1.127 87 R CA 1.769 57.998 56.100 0.215 0.000 0.968 87 R CB 0.011 30.315 30.300 0.007 0.000 0.861 87 R HN 0.029 nan 8.270 nan 0.000 0.440 88 D N 0.230 120.725 120.400 0.160 0.000 2.149 88 D HA -0.117 4.522 4.640 -0.002 0.000 0.201 88 D C 1.604 177.970 176.300 0.110 0.000 0.972 88 D CA 1.034 55.094 54.000 0.100 0.000 0.835 88 D CB -0.040 40.802 40.800 0.070 0.000 0.966 88 D HN 0.230 nan 8.370 nan 0.000 0.476 89 K N -0.199 120.269 120.400 0.113 0.000 2.097 89 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 89 K C 2.031 178.659 176.600 0.048 0.000 1.049 89 K CA 0.955 57.275 56.287 0.054 0.000 0.933 89 K CB 0.101 32.607 32.500 0.010 0.000 0.717 89 K HN 0.258 nan 8.250 nan 0.000 0.442 90 H N -0.108 119.034 119.070 0.120 0.000 2.428 90 H HA -0.017 4.537 4.556 -0.002 0.000 0.296 90 H C 1.994 177.477 175.328 0.259 0.000 1.062 90 H CA 1.082 57.242 56.048 0.188 0.000 1.350 90 H CB 0.185 30.058 29.762 0.185 0.000 1.403 90 H HN 0.164 nan 8.280 nan 0.000 0.533 91 L N 0.174 121.526 121.223 0.216 0.000 2.201 91 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 91 L C 2.467 179.468 176.870 0.218 0.000 1.105 91 L CA 0.852 55.759 54.840 0.112 0.000 0.775 91 L CB -0.121 41.923 42.059 -0.026 0.000 0.913 91 L HN 0.129 nan 8.230 nan 0.000 0.440 92 R N -0.201 120.406 120.500 0.179 0.000 2.161 92 R HA 0.002 4.340 4.340 -0.002 0.000 0.213 92 R C 1.366 177.758 176.300 0.155 0.000 1.055 92 R CA 0.439 56.633 56.100 0.158 0.000 0.996 92 R CB -0.056 30.311 30.300 0.111 0.000 0.901 92 R HN 0.369 nan 8.270 nan 0.000 0.456 93 S N 0.315 116.112 115.700 0.162 0.000 2.587 93 S HA 0.074 4.543 4.470 -0.002 0.000 0.260 93 S C 1.348 176.025 174.600 0.129 0.000 1.353 93 S CA -0.073 58.199 58.200 0.120 0.000 0.995 93 S CB 1.241 64.496 63.200 0.092 0.000 0.912 93 S HN 0.240 nan 8.310 nan 0.000 0.568 94 A N 0.414 123.277 122.820 0.071 0.000 2.178 94 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 94 A C 1.588 179.178 177.584 0.009 0.000 1.157 94 A CA 1.389 53.458 52.037 0.053 0.000 0.689 94 A CB -0.824 18.192 19.000 0.026 0.000 0.787 94 A HN 0.848 nan 8.150 nan 0.000 0.465 95 D N -1.811 118.569 120.400 -0.033 0.000 2.312 95 D HA 0.079 4.717 4.640 -0.002 0.000 0.211 95 D C 0.782 176.748 176.300 -0.556 0.000 0.964 95 D CA 0.931 54.762 54.000 -0.282 0.000 0.877 95 D CB 0.017 40.629 40.800 -0.315 0.000 0.924 95 D HN 0.569 nan 8.370 nan 0.000 0.515 96 F N -1.232 118.771 119.950 0.089 0.000 1.981 96 F HA 0.234 4.760 4.527 -0.002 0.000 0.215 96 F C 1.856 177.709 175.800 0.089 0.000 1.260 96 F CA -0.551 57.498 58.000 0.081 0.000 1.284 96 F CB 0.028 39.077 39.000 0.082 0.000 1.898 96 F HN -0.344 nan 8.300 nan 0.000 0.175 97 L N 0.229 121.657 121.223 0.341 0.000 2.217 97 L HA -0.029 4.309 4.340 -0.002 0.000 0.211 97 L C 0.342 177.349 176.870 0.228 0.000 1.107 97 L CA 1.102 56.082 54.840 0.234 0.000 0.783 97 L CB -0.635 41.557 42.059 0.223 0.000 0.919 97 L HN 0.537 nan 8.230 nan 0.000 0.442 98 N N 0.102 118.929 118.700 0.211 0.000 2.727 98 N HA -0.219 4.520 4.740 -0.002 0.000 0.251 98 N C 1.083 176.690 175.510 0.163 0.000 1.040 98 N CA 0.215 53.371 53.050 0.177 0.000 0.712 98 N CB -0.169 38.451 38.487 0.222 0.000 0.912 98 N HN 0.493 nan 8.380 nan 0.000 0.545 99 T N -3.218 111.421 114.554 0.141 0.000 2.881 99 T HA -0.044 4.305 4.350 -0.002 0.000 0.270 99 T C 1.853 176.587 174.700 0.056 0.000 1.068 99 T CA 1.122 63.294 62.100 0.120 0.000 1.131 99 T CB -0.145 68.797 68.868 0.124 0.000 0.871 99 T HN 0.468 nan 8.240 nan 0.000 0.479 100 A N 1.642 124.476 122.820 0.024 0.000 1.933 100 A HA 0.011 4.329 4.320 -0.002 0.000 0.218 100 A C 2.400 179.933 177.584 -0.084 0.000 1.175 100 A CA 1.761 53.788 52.037 -0.017 0.000 0.628 100 A CB -0.597 18.393 19.000 -0.016 0.000 0.814 100 A HN 0.594 nan 8.150 nan 0.000 0.444 101 K N -2.037 118.262 120.400 -0.168 0.000 2.128 101 K HA 0.021 4.340 4.320 -0.002 0.000 0.202 101 K C -0.605 175.643 176.600 -0.585 0.000 1.050 101 K CA 0.549 56.580 56.287 -0.426 0.000 0.966 101 K CB 0.048 32.185 32.500 -0.606 0.000 0.759 101 K HN 0.500 nan 8.250 nan 0.000 0.454 102 Y N 1.151 121.473 120.300 0.037 0.000 2.805 102 Y HA 0.263 4.811 4.550 -0.002 0.000 0.339 102 Y C -1.969 173.952 175.900 0.036 0.000 1.012 102 Y CA -2.197 55.923 58.100 0.034 0.000 1.262 102 Y CB 1.574 40.055 38.460 0.036 0.000 1.100 102 Y HN 0.143 nan 8.280 nan 0.000 0.559 103 P HA -0.087 nan 4.420 nan 0.000 0.237 103 P C -0.401 176.958 177.300 0.098 0.000 1.178 103 P CA 0.886 64.043 63.100 0.095 0.000 0.766 103 P CB 0.665 32.402 31.700 0.062 0.000 0.876 104 Q N -0.706 119.159 119.800 0.109 0.000 2.359 104 Q HA 0.674 5.013 4.340 -0.002 0.000 0.274 104 Q C -1.123 174.893 176.000 0.027 0.000 1.074 104 Q CA -0.766 55.074 55.803 0.063 0.000 0.810 104 Q CB 2.673 31.447 28.738 0.060 0.000 1.342 104 Q HN -0.069 nan 8.270 nan 0.000 0.427 105 A N 1.178 123.971 122.820 -0.045 0.000 2.320 105 A HA 0.901 5.220 4.320 -0.002 0.000 0.334 105 A C -0.733 176.820 177.584 -0.053 0.000 1.147 105 A CA -0.439 51.538 52.037 -0.101 0.000 0.820 105 A CB 1.953 20.806 19.000 -0.246 0.000 1.218 105 A HN 0.495 nan 8.150 nan 0.000 0.482 106 T N 0.345 114.885 114.554 -0.023 0.000 2.956 106 T HA 0.563 4.912 4.350 -0.002 0.000 0.312 106 T C -2.062 172.697 174.700 0.098 0.000 1.151 106 T CA -0.230 61.891 62.100 0.034 0.000 1.024 106 T CB 0.715 69.602 68.868 0.030 0.000 1.140 106 T HN 0.886 nan 8.240 nan 0.000 0.473 107 F N 3.187 123.109 119.950 -0.046 0.000 2.539 107 F HA 0.653 5.179 4.527 -0.002 0.000 0.328 107 F C -0.665 175.129 175.800 -0.010 0.000 1.148 107 F CA -0.257 57.718 58.000 -0.041 0.000 0.940 107 F CB 1.901 40.859 39.000 -0.069 0.000 1.194 107 F HN 0.460 nan 8.300 nan 0.000 0.438 108 T N 4.368 118.548 114.554 -0.623 0.000 2.809 108 T HA 0.373 4.721 4.350 -0.002 0.000 0.284 108 T C -0.475 173.819 174.700 -0.677 0.000 0.992 108 T CA -0.724 61.092 62.100 -0.473 0.000 0.957 108 T CB 1.206 69.944 68.868 -0.216 0.000 0.942 108 T HN 0.666 nan 8.240 nan 0.000 0.439 109 S N 1.957 117.352 115.700 -0.509 0.000 2.579 109 S HA 0.292 4.760 4.470 -0.002 0.000 0.275 109 S C 1.187 175.673 174.600 -0.190 0.000 1.345 109 S CA 0.102 58.098 58.200 -0.340 0.000 1.031 109 S CB 0.722 63.852 63.200 -0.117 0.000 0.892 109 S HN 0.872 nan 8.310 nan 0.000 0.529 110 T N -2.147 112.331 114.554 -0.126 0.000 2.966 110 T HA 0.366 4.715 4.350 -0.002 0.000 0.254 110 T C 0.370 175.050 174.700 -0.033 0.000 0.961 110 T CA 0.078 62.135 62.100 -0.073 0.000 0.915 110 T CB 0.183 69.010 68.868 -0.068 0.000 1.186 110 T HN 0.611 nan 8.240 nan 0.000 0.505 111 S N -0.007 115.681 115.700 -0.020 0.000 2.533 111 S HA 0.704 5.173 4.470 -0.002 0.000 0.271 111 S C -1.861 172.750 174.600 0.018 0.000 1.143 111 S CA -0.484 57.718 58.200 0.003 0.000 0.891 111 S CB 2.016 65.221 63.200 0.008 0.000 1.105 111 S HN 0.292 nan 8.310 nan 0.000 0.468 112 V N 4.808 124.738 119.914 0.026 0.000 2.733 112 V HA 0.662 4.781 4.120 -0.002 0.000 0.306 112 V C -1.017 175.099 176.094 0.037 0.000 1.084 112 V CA -0.834 61.487 62.300 0.035 0.000 0.905 112 V CB 1.994 33.842 31.823 0.042 0.000 1.010 112 V HN 0.885 nan 8.190 nan 0.000 0.424 113 K N 3.000 123.423 120.400 0.038 0.000 2.525 113 K HA 0.596 4.915 4.320 -0.002 0.000 0.254 113 K C -1.036 175.591 176.600 0.045 0.000 0.934 113 K CA -0.976 55.334 56.287 0.039 0.000 0.802 113 K CB 2.880 35.398 32.500 0.031 0.000 1.295 113 K HN 0.526 nan 8.250 nan 0.000 0.433 114 K N 2.064 122.495 120.400 0.052 0.000 2.368 114 K HA -0.002 4.317 4.320 -0.002 0.000 0.282 114 K C -0.988 175.639 176.600 0.046 0.000 1.035 114 K CA 0.066 56.388 56.287 0.059 0.000 0.973 114 K CB 0.602 33.142 32.500 0.066 0.000 0.957 114 K HN 0.678 nan 8.250 nan 0.000 0.474 115 D N 3.654 124.081 120.400 0.045 0.000 2.400 115 D HA 0.265 4.904 4.640 -0.002 0.000 0.272 115 D C 0.349 176.671 176.300 0.037 0.000 1.220 115 D CA 0.770 54.792 54.000 0.036 0.000 0.897 115 D CB 0.583 41.402 40.800 0.030 0.000 1.134 115 D HN 0.895 nan 8.370 nan 0.000 0.507 116 G N 3.348 112.170 108.800 0.037 0.000 2.536 116 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.280 116 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.280 116 G C 0.515 175.442 174.900 0.046 0.000 1.152 116 G CA 0.082 45.204 45.100 0.036 0.000 0.970 116 G HN 0.435 nan 8.290 nan 0.000 0.549 117 D N 2.896 123.322 120.400 0.043 0.000 2.370 117 D HA 0.365 5.004 4.640 -0.002 0.000 0.230 117 D C 0.839 177.175 176.300 0.061 0.000 1.143 117 D CA 0.650 54.681 54.000 0.052 0.000 0.834 117 D CB 0.071 40.895 40.800 0.039 0.000 0.944 117 D HN 0.525 nan 8.370 nan 0.000 0.504 118 E N -0.808 119.429 120.200 0.061 0.000 2.445 118 E HA 0.524 4.873 4.350 -0.002 0.000 0.273 118 E C -0.711 175.928 176.600 0.066 0.000 0.961 118 E CA -0.867 55.570 56.400 0.062 0.000 0.807 118 E CB 2.208 31.930 29.700 0.038 0.000 1.362 118 E HN -0.096 nan 8.360 nan 0.000 0.453 119 L N 1.364 122.618 121.223 0.052 0.000 2.362 119 L HA 0.413 4.752 4.340 -0.002 0.000 0.275 119 L C -1.154 175.724 176.870 0.014 0.000 0.998 119 L CA -0.879 53.983 54.840 0.037 0.000 0.820 119 L CB 1.602 43.670 42.059 0.015 0.000 1.270 119 L HN 0.373 nan 8.230 nan 0.000 0.415 120 D N 4.734 125.148 120.400 0.023 0.000 2.443 120 D HA 0.375 5.014 4.640 -0.002 0.000 0.221 120 D C -0.129 176.190 176.300 0.032 0.000 1.097 120 D CA 0.013 54.028 54.000 0.024 0.000 0.865 120 D CB 1.341 42.157 40.800 0.028 0.000 1.034 120 D HN 0.250 nan 8.370 nan 0.000 0.511 121 I N 1.979 122.571 120.570 0.037 0.000 2.291 121 I HA 0.119 4.288 4.170 -0.002 0.000 0.290 121 I C 0.506 176.709 176.117 0.143 0.000 1.050 121 I CA -0.174 61.173 61.300 0.079 0.000 1.245 121 I CB 0.755 38.807 38.000 0.086 0.000 1.405 121 I HN -0.044 nan 8.210 nan 0.000 0.478 122 T N 4.888 119.503 114.554 0.102 0.000 2.837 122 T HA 0.691 5.040 4.350 -0.002 0.000 0.285 122 T C 0.314 175.038 174.700 0.041 0.000 0.984 122 T CA -0.547 61.612 62.100 0.098 0.000 1.049 122 T CB 1.675 70.572 68.868 0.048 0.000 0.947 122 T HN 0.879 nan 8.240 nan 0.000 0.472 123 G N 1.422 110.241 108.800 0.032 0.000 2.608 123 G HA2 0.501 4.459 3.960 -0.002 0.000 0.291 123 G HA3 0.501 4.459 3.960 -0.002 0.000 0.291 123 G C -1.988 172.801 174.900 -0.185 0.000 1.425 123 G CA -0.782 44.138 45.100 -0.299 0.000 0.787 123 G HN 0.489 nan 8.290 nan 0.000 0.484 124 D N 0.946 121.171 120.400 -0.291 0.000 2.280 124 D HA 0.287 4.925 4.640 -0.002 0.000 0.243 124 D C -0.252 176.037 176.300 -0.019 0.000 1.129 124 D CA 0.022 53.968 54.000 -0.090 0.000 0.848 124 D CB 2.148 42.899 40.800 -0.082 0.000 1.107 124 D HN 0.189 nan 8.370 nan 0.000 0.471 125 L N 2.457 123.790 121.223 0.182 0.000 2.265 125 L HA 0.274 4.613 4.340 -0.002 0.000 0.289 125 L C -0.450 176.527 176.870 0.178 0.000 1.033 125 L CA -0.252 54.711 54.840 0.204 0.000 0.814 125 L CB 1.097 43.237 42.059 0.135 0.000 1.203 125 L HN 0.182 nan 8.230 nan 0.000 0.423 126 T N 6.640 121.237 114.554 0.072 0.000 2.781 126 T HA 0.431 4.780 4.350 -0.002 0.000 0.305 126 T C -0.396 174.286 174.700 -0.029 0.000 1.001 126 T CA -0.153 61.980 62.100 0.055 0.000 0.950 126 T CB 0.609 69.489 68.868 0.019 0.000 0.955 126 T HN 0.410 nan 8.240 nan 0.000 0.471 127 L N 4.206 125.420 121.223 -0.015 0.000 2.431 127 L HA 0.472 4.810 4.340 -0.002 0.000 0.266 127 L C -0.006 176.815 176.870 -0.081 0.000 0.978 127 L CA -0.680 54.082 54.840 -0.130 0.000 0.822 127 L CB 1.604 43.427 42.059 -0.394 0.000 1.310 127 L HN 0.694 nan 8.230 nan 0.000 0.409 128 N N 3.237 121.832 118.700 -0.176 0.000 2.716 128 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 128 N C 0.763 175.819 175.510 -0.757 0.000 1.033 128 N CA 1.650 54.523 53.050 -0.296 0.000 0.727 128 N CB -0.790 37.691 38.487 -0.010 0.000 0.950 128 N HN 1.146 nan 8.380 nan 0.000 0.541 129 G N -2.547 105.562 108.800 -1.151 0.000 2.234 129 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.260 129 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.260 129 G C 0.282 175.012 174.900 -0.283 0.000 0.987 129 G CA 0.915 45.472 45.100 -0.905 0.000 0.625 129 G HN 1.554 nan 8.290 nan 0.000 0.532 130 V N 0.969 120.802 119.914 -0.135 0.000 2.435 130 V HA 0.836 4.955 4.120 -0.002 0.000 0.290 130 V C -0.013 176.133 176.094 0.086 0.000 1.030 130 V CA 0.355 62.633 62.300 -0.036 0.000 0.881 130 V CB 1.909 33.675 31.823 -0.095 0.000 0.983 130 V HN 0.398 nan 8.190 nan 0.000 0.445 131 T N 7.419 121.989 114.554 0.028 0.000 2.743 131 T HA 0.538 4.887 4.350 -0.002 0.000 0.292 131 T C -0.457 174.262 174.700 0.031 0.000 0.972 131 T CA -0.427 61.722 62.100 0.083 0.000 0.967 131 T CB 0.574 69.461 68.868 0.031 0.000 0.926 131 T HN 0.794 nan 8.240 nan 0.000 0.459 132 K N 3.548 124.028 120.400 0.133 0.000 2.498 132 K HA 0.418 4.737 4.320 -0.002 0.000 0.254 132 K C -2.887 173.818 176.600 0.175 0.000 0.933 132 K CA -2.253 54.049 56.287 0.025 0.000 0.806 132 K CB 2.760 35.082 32.500 -0.295 0.000 1.301 132 K HN 0.276 nan 8.250 nan 0.000 0.432 133 P HA 0.056 nan 4.420 nan 0.000 0.271 133 P C -0.612 176.795 177.300 0.177 0.000 1.216 133 P CA -0.334 62.837 63.100 0.118 0.000 0.771 133 P CB 0.919 32.652 31.700 0.055 0.000 0.864 134 V N 0.790 120.845 119.914 0.235 0.000 2.789 134 V HA 0.769 4.888 4.120 -0.002 0.000 0.311 134 V C -0.414 175.805 176.094 0.208 0.000 1.073 134 V CA -0.699 61.728 62.300 0.212 0.000 0.921 134 V CB 1.918 33.856 31.823 0.192 0.000 1.009 134 V HN 0.649 nan 8.190 nan 0.000 0.426 135 T N 3.300 117.925 114.554 0.118 0.000 2.824 135 T HA 0.801 5.150 4.350 -0.002 0.000 0.280 135 T C -0.498 174.222 174.700 0.034 0.000 0.995 135 T CA -0.646 61.511 62.100 0.096 0.000 1.009 135 T CB 1.367 70.275 68.868 0.066 0.000 0.955 135 T HN 0.785 nan 8.240 nan 0.000 0.452 136 L N 1.844 123.078 121.223 0.018 0.000 2.334 136 L HA 0.587 4.926 4.340 -0.002 0.000 0.273 136 L C 0.219 177.072 176.870 -0.029 0.000 1.013 136 L CA -0.977 53.831 54.840 -0.053 0.000 0.816 136 L CB 2.028 44.002 42.059 -0.142 0.000 1.278 136 L HN 0.773 nan 8.230 nan 0.000 0.431 137 E N 2.000 122.178 120.200 -0.036 0.000 2.073 137 E HA 0.609 4.958 4.350 -0.002 0.000 0.269 137 E C -1.131 175.450 176.600 -0.031 0.000 0.917 137 E CA -0.483 55.905 56.400 -0.020 0.000 0.757 137 E CB 1.391 31.085 29.700 -0.010 0.000 1.111 137 E HN 0.675 nan 8.360 nan 0.000 0.410 138 A N 4.771 127.572 122.820 -0.032 0.000 2.311 138 A HA 0.693 5.012 4.320 -0.002 0.000 0.334 138 A C -0.824 176.784 177.584 0.040 0.000 1.139 138 A CA -0.720 51.300 52.037 -0.029 0.000 0.830 138 A CB 1.356 20.279 19.000 -0.128 0.000 1.234 138 A HN 0.593 nan 8.150 nan 0.000 0.483 139 K N 0.999 121.460 120.400 0.103 0.000 2.535 139 K HA 0.449 4.768 4.320 -0.002 0.000 0.251 139 K C -1.728 174.938 176.600 0.109 0.000 0.942 139 K CA -0.643 55.710 56.287 0.110 0.000 0.798 139 K CB 1.646 34.169 32.500 0.037 0.000 1.267 139 K HN 0.660 nan 8.250 nan 0.000 0.434 140 L N 5.924 127.154 121.223 0.012 0.000 2.477 140 L HA 0.180 4.519 4.340 -0.002 0.000 0.272 140 L C 0.534 177.227 176.870 -0.295 0.000 1.157 140 L CA 0.489 55.067 54.840 -0.437 0.000 0.889 140 L CB 0.370 42.237 42.059 -0.321 0.000 1.158 140 L HN 0.789 nan 8.230 nan 0.000 0.473 141 I N 3.772 124.118 120.570 -0.373 0.000 2.628 141 I HA 0.296 4.465 4.170 -0.002 0.000 0.255 141 I C 1.086 177.092 176.117 -0.185 0.000 1.119 141 I CA 0.620 61.798 61.300 -0.204 0.000 1.448 141 I CB -0.140 37.765 38.000 -0.158 0.000 1.133 141 I HN 0.758 nan 8.210 nan 0.000 0.438 142 G N 0.745 109.392 108.800 -0.255 0.000 2.411 142 G HA2 0.508 4.466 3.960 -0.002 0.000 0.295 142 G HA3 0.508 4.466 3.960 -0.002 0.000 0.295 142 G C -1.817 172.985 174.900 -0.164 0.000 1.542 142 G CA -0.577 44.426 45.100 -0.162 0.000 0.814 142 G HN 0.158 nan 8.290 nan 0.000 0.557 143 Q N -0.392 119.368 119.800 -0.066 0.000 2.462 143 Q HA 0.858 5.197 4.340 -0.002 0.000 0.285 143 Q C -0.116 175.905 176.000 0.034 0.000 1.035 143 Q CA -0.711 55.096 55.803 0.007 0.000 0.799 143 Q CB 2.594 31.389 28.738 0.095 0.000 1.452 143 Q HN 2.275 nan 8.270 nan 0.000 0.404 144 G N 0.794 109.632 108.800 0.062 0.000 2.350 144 G HA2 0.140 4.098 3.960 -0.002 0.000 0.276 144 G HA3 0.140 4.098 3.960 -0.002 0.000 0.276 144 G C -1.758 173.160 174.900 0.029 0.000 1.313 144 G CA -0.761 44.361 45.100 0.038 0.000 0.903 144 G HN 0.578 nan 8.290 nan 0.000 0.490 145 D N 0.576 120.972 120.400 -0.006 0.000 2.362 145 D HA 0.479 5.118 4.640 -0.002 0.000 0.242 145 D C -0.327 175.925 176.300 -0.080 0.000 1.132 145 D CA 0.161 54.145 54.000 -0.028 0.000 0.907 145 D CB 1.178 41.953 40.800 -0.041 0.000 1.195 145 D HN 0.246 nan 8.370 nan 0.000 0.429 146 D N 0.201 120.550 120.400 -0.085 0.000 2.225 146 D HA 0.210 4.849 4.640 -0.002 0.000 0.249 146 D C -1.677 174.381 176.300 -0.404 0.000 1.052 146 D CA -1.794 52.090 54.000 -0.194 0.000 0.909 146 D CB 1.513 42.334 40.800 0.035 0.000 1.186 146 D HN -0.020 nan 8.370 nan 0.000 0.431 147 P HA 0.078 nan 4.420 nan 0.000 0.242 147 P C 0.274 177.070 177.300 -0.839 0.000 1.197 147 P CA 0.486 63.036 63.100 -0.917 0.000 0.765 147 P CB 0.203 31.160 31.700 -1.238 0.000 0.936 148 W N -1.640 119.661 121.300 0.002 0.000 2.653 148 W HA 0.491 5.150 4.660 -0.002 0.000 0.391 148 W C 0.700 177.222 176.519 0.004 0.000 0.962 148 W CA 0.098 57.445 57.345 0.004 0.000 1.900 148 W CB -0.498 28.966 29.460 0.006 0.000 1.176 148 W HN 0.069 nan 8.180 nan 0.000 0.582 149 G N 1.036 109.888 108.800 0.086 0.000 2.132 149 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.234 149 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.234 149 G C 0.309 175.255 174.900 0.077 0.000 0.989 149 G CA -0.106 45.035 45.100 0.068 0.000 0.676 149 G HN 0.466 nan 8.290 nan 0.000 0.522 150 G N -1.002 107.859 108.800 0.101 0.000 2.735 150 G HA2 0.720 4.679 3.960 -0.002 0.000 0.301 150 G HA3 0.720 4.679 3.960 -0.002 0.000 0.301 150 G C -0.824 174.121 174.900 0.075 0.000 1.279 150 G CA -0.865 44.293 45.100 0.096 0.000 1.019 150 G HN 0.293 nan 8.290 nan 0.000 0.497 151 K N 0.106 120.553 120.400 0.079 0.000 2.292 151 K HA 0.602 4.921 4.320 -0.002 0.000 0.257 151 K C -0.131 176.582 176.600 0.187 0.000 0.940 151 K CA -0.352 55.996 56.287 0.101 0.000 0.811 151 K CB 2.258 34.803 32.500 0.074 0.000 1.120 151 K HN 0.427 nan 8.250 nan 0.000 0.428 152 R N 1.014 121.641 120.500 0.212 0.000 2.854 152 R HA 0.870 5.209 4.340 -0.002 0.000 0.271 152 R C -1.274 175.171 176.300 0.242 0.000 0.994 152 R CA -1.356 54.905 56.100 0.268 0.000 0.945 152 R CB 2.230 32.631 30.300 0.168 0.000 1.194 152 R HN 0.622 nan 8.270 nan 0.000 0.476 153 A N 0.578 123.500 122.820 0.171 0.000 2.429 153 A HA 0.676 4.995 4.320 -0.002 0.000 0.289 153 A C -0.867 176.639 177.584 -0.131 0.000 1.043 153 A CA -0.584 51.410 52.037 -0.072 0.000 0.722 153 A CB 1.824 20.721 19.000 -0.171 0.000 1.243 153 A HN 0.761 nan 8.150 nan 0.000 0.415 154 G N 0.533 109.121 108.800 -0.352 0.000 2.453 154 G HA2 0.769 4.728 3.960 -0.002 0.000 0.323 154 G HA3 0.769 4.728 3.960 -0.002 0.000 0.323 154 G C -1.183 173.315 174.900 -0.670 0.000 1.198 154 G CA -0.562 44.378 45.100 -0.266 0.000 0.959 154 G HN 0.456 nan 8.290 nan 0.000 0.482 155 F N -0.762 119.074 119.950 -0.191 0.000 2.613 155 F HA 0.494 5.020 4.527 -0.001 0.000 0.314 155 F C 0.077 175.798 175.800 -0.132 0.000 1.075 155 F CA -0.938 56.931 58.000 -0.219 0.000 0.945 155 F CB 2.466 41.251 39.000 -0.358 0.000 1.310 155 F HN 0.641 nan 8.300 nan 0.000 0.467 156 E N 1.204 121.457 120.200 0.087 0.000 2.227 156 E HA 0.902 5.251 4.350 -0.002 0.000 0.268 156 E C -1.599 175.009 176.600 0.013 0.000 0.907 156 E CA -1.205 55.215 56.400 0.035 0.000 0.786 156 E CB 2.504 32.207 29.700 0.005 0.000 1.191 156 E HN 0.744 nan 8.360 nan 0.000 0.411 157 A N 2.431 125.239 122.820 -0.021 0.000 2.587 157 A HA 0.601 4.920 4.320 -0.002 0.000 0.293 157 A C -1.196 176.351 177.584 -0.061 0.000 1.087 157 A CA -0.798 51.206 52.037 -0.055 0.000 0.692 157 A CB 1.832 20.769 19.000 -0.105 0.000 1.291 157 A HN 0.719 nan 8.150 nan 0.000 0.407 158 E N -0.691 119.470 120.200 -0.065 0.000 2.369 158 E HA 0.712 5.061 4.350 -0.002 0.000 0.270 158 E C -0.277 176.281 176.600 -0.070 0.000 0.909 158 E CA -0.739 55.624 56.400 -0.061 0.000 0.775 158 E CB 2.722 32.396 29.700 -0.043 0.000 1.270 158 E HN 1.245 nan 8.360 nan 0.000 0.445 159 G N 0.944 109.707 108.800 -0.063 0.000 2.451 159 G HA2 0.430 4.389 3.960 -0.002 0.000 0.292 159 G HA3 0.430 4.389 3.960 -0.002 0.000 0.292 159 G C -1.688 173.190 174.900 -0.036 0.000 1.427 159 G CA -0.747 44.318 45.100 -0.057 0.000 0.792 159 G HN 0.256 nan 8.290 nan 0.000 0.498 160 K N -0.604 119.787 120.400 -0.015 0.000 2.477 160 K HA 0.710 5.029 4.320 -0.002 0.000 0.255 160 K C -1.155 175.456 176.600 0.018 0.000 0.952 160 K CA -0.753 55.539 56.287 0.008 0.000 0.826 160 K CB 2.898 35.417 32.500 0.032 0.000 1.331 160 K HN 0.359 nan 8.250 nan 0.000 0.437 161 I N 2.026 122.609 120.570 0.021 0.000 2.439 161 I HA 0.229 4.398 4.170 -0.002 0.000 0.285 161 I C -0.436 175.745 176.117 0.106 0.000 1.021 161 I CA -0.818 60.512 61.300 0.050 0.000 1.091 161 I CB 1.734 39.677 38.000 -0.094 0.000 1.242 161 I HN 0.270 nan 8.210 nan 0.000 0.439 162 K N 6.463 126.969 120.400 0.178 0.000 2.338 162 K HA 0.273 4.592 4.320 -0.002 0.000 0.290 162 K C 1.018 177.734 176.600 0.194 0.000 1.069 162 K CA -0.173 56.198 56.287 0.141 0.000 0.941 162 K CB 1.015 33.576 32.500 0.101 0.000 1.023 162 K HN 0.648 nan 8.250 nan 0.000 0.477 163 L N 3.181 124.488 121.223 0.139 0.000 2.021 163 L HA -0.300 4.039 4.340 -0.002 0.000 0.215 163 L C 1.928 178.885 176.870 0.145 0.000 1.074 163 L CA 1.583 56.514 54.840 0.150 0.000 0.760 163 L CB -0.381 41.751 42.059 0.120 0.000 0.889 163 L HN 0.515 nan 8.230 nan 0.000 0.433 164 K N 0.033 120.484 120.400 0.084 0.000 2.097 164 K HA -0.164 4.154 4.320 -0.002 0.000 0.206 164 K C 1.626 178.220 176.600 -0.009 0.000 1.049 164 K CA 1.232 57.539 56.287 0.034 0.000 0.933 164 K CB -0.350 32.156 32.500 0.010 0.000 0.717 164 K HN 0.223 nan 8.250 nan 0.000 0.442 165 D N -0.765 119.616 120.400 -0.032 0.000 2.221 165 D HA -0.133 4.505 4.640 -0.002 0.000 0.204 165 D C 0.332 176.342 176.300 -0.483 0.000 0.982 165 D CA 1.040 54.890 54.000 -0.250 0.000 0.857 165 D CB 0.012 40.627 40.800 -0.309 0.000 0.934 165 D HN 0.194 nan 8.370 nan 0.000 0.475 166 F N 0.269 120.205 119.950 -0.023 0.000 2.837 166 F HA 0.236 4.762 4.527 -0.002 0.000 0.298 166 F C 0.452 176.228 175.800 -0.040 0.000 1.161 166 F CA -0.528 57.448 58.000 -0.041 0.000 1.353 166 F CB -0.192 38.782 39.000 -0.045 0.000 0.951 166 F HN -0.255 nan 8.300 nan 0.000 0.508 167 N N 1.094 119.817 118.700 0.039 0.000 2.725 167 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 167 N C -0.397 175.142 175.510 0.049 0.000 1.103 167 N CA 0.676 53.742 53.050 0.027 0.000 0.707 167 N CB -1.409 37.084 38.487 0.010 0.000 1.043 167 N HN 0.378 nan 8.380 nan 0.000 0.553 168 I N 0.937 121.552 120.570 0.075 0.000 2.313 168 I HA 0.101 4.270 4.170 -0.002 0.000 0.286 168 I C 1.296 177.426 176.117 0.023 0.000 1.091 168 I CA -0.559 60.781 61.300 0.066 0.000 1.216 168 I CB 0.857 38.946 38.000 0.149 0.000 1.434 168 I HN -0.207 nan 8.210 nan 0.000 0.487 169 K N 1.996 122.377 120.400 -0.032 0.000 2.103 169 K HA 0.033 4.352 4.320 -0.002 0.000 0.204 169 K C 0.752 177.312 176.600 -0.066 0.000 1.052 169 K CA 0.538 56.800 56.287 -0.042 0.000 0.945 169 K CB -0.475 31.996 32.500 -0.048 0.000 0.722 169 K HN 0.376 nan 8.250 nan 0.000 0.443 170 T N 3.496 117.952 114.554 -0.162 0.000 2.609 170 T HA -0.097 4.251 4.350 -0.002 0.000 0.257 170 T C -0.009 174.673 174.700 -0.031 0.000 1.032 170 T CA 0.457 62.442 62.100 -0.191 0.000 1.244 170 T CB -0.290 68.243 68.868 -0.558 0.000 1.003 170 T HN 0.113 nan 8.240 nan 0.000 0.507 171 D N 2.545 122.939 120.400 -0.010 0.000 2.350 171 D HA 0.204 4.842 4.640 -0.002 0.000 0.249 171 D C 0.723 177.047 176.300 0.040 0.000 1.119 171 D CA -0.265 53.746 54.000 0.018 0.000 0.886 171 D CB 0.587 41.383 40.800 -0.007 0.000 1.195 171 D HN 0.430 nan 8.370 nan 0.000 0.437 172 L N 2.719 123.967 121.223 0.042 0.000 2.808 172 L HA 0.463 4.802 4.340 -0.002 0.000 0.246 172 L C 0.862 177.698 176.870 -0.056 0.000 1.153 172 L CA -0.055 54.797 54.840 0.020 0.000 0.956 172 L CB -0.167 41.927 42.059 0.057 0.000 1.270 172 L HN 0.682 nan 8.230 nan 0.000 0.528 173 G N 0.299 109.066 108.800 -0.056 0.000 2.515 173 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.686 173 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.686 173 G C -2.490 172.366 174.900 -0.073 0.000 1.274 173 G CA -0.508 44.538 45.100 -0.090 0.000 0.874 173 G HN -0.141 nan 8.290 nan 0.000 0.631 174 P HA -0.086 nan 4.420 nan 0.000 0.216 174 P C 1.771 179.034 177.300 -0.062 0.000 1.150 174 P CA 2.374 65.440 63.100 -0.056 0.000 0.837 174 P CB 0.018 31.686 31.700 -0.054 0.000 0.786 175 A N -0.674 122.088 122.820 -0.097 0.000 2.206 175 A HA 0.091 4.410 4.320 -0.002 0.000 0.211 175 A C 1.502 179.019 177.584 -0.112 0.000 1.158 175 A CA 0.667 52.634 52.037 -0.117 0.000 0.761 175 A CB -0.551 18.344 19.000 -0.175 0.000 0.801 175 A HN 0.156 nan 8.150 nan 0.000 0.473 176 S N 0.254 115.906 115.700 -0.080 0.000 2.499 176 S HA 0.165 4.634 4.470 -0.002 0.000 0.238 176 S C 0.729 175.332 174.600 0.005 0.000 1.205 176 S CA -0.456 57.719 58.200 -0.042 0.000 1.203 176 S CB 0.313 63.482 63.200 -0.052 0.000 0.954 176 S HN 0.459 nan 8.310 nan 0.000 0.484 177 Q N 1.641 121.448 119.800 0.011 0.000 2.269 177 Q HA 0.078 4.417 4.340 -0.002 0.000 0.201 177 Q C 0.566 176.596 176.000 0.050 0.000 0.946 177 Q CA 0.893 56.714 55.803 0.030 0.000 0.877 177 Q CB 0.223 28.973 28.738 0.020 0.000 0.963 177 Q HN 0.779 nan 8.270 nan 0.000 0.472 178 E N -0.725 119.509 120.200 0.056 0.000 2.336 178 E HA 0.580 4.929 4.350 -0.002 0.000 0.267 178 E C -1.110 175.539 176.600 0.080 0.000 0.906 178 E CA -0.845 55.596 56.400 0.068 0.000 0.781 178 E CB 2.539 32.281 29.700 0.069 0.000 1.261 178 E HN -0.161 nan 8.360 nan 0.000 0.436 179 V N 1.344 121.294 119.914 0.061 0.000 2.459 179 V HA 0.247 4.366 4.120 -0.002 0.000 0.295 179 V C -1.318 174.815 176.094 0.065 0.000 1.029 179 V CA -0.628 61.713 62.300 0.069 0.000 0.874 179 V CB 1.607 33.419 31.823 -0.018 0.000 0.985 179 V HN 0.659 nan 8.190 nan 0.000 0.438 180 D N 6.136 126.591 120.400 0.093 0.000 2.348 180 D HA 0.365 5.004 4.640 -0.002 0.000 0.253 180 D C -0.274 176.052 176.300 0.044 0.000 1.161 180 D CA 0.447 54.464 54.000 0.027 0.000 0.876 180 D CB 1.162 41.918 40.800 -0.073 0.000 1.160 180 D HN 0.468 nan 8.370 nan 0.000 0.459 181 L N 3.193 124.420 121.223 0.006 0.000 2.272 181 L HA 0.449 4.788 4.340 -0.002 0.000 0.289 181 L C 0.005 176.866 176.870 -0.016 0.000 1.032 181 L CA -0.622 54.225 54.840 0.012 0.000 0.810 181 L CB 0.918 42.940 42.059 -0.062 0.000 1.205 181 L HN 0.191 nan 8.230 nan 0.000 0.422 182 I N 5.199 125.776 120.570 0.012 0.000 2.371 182 I HA 0.388 4.557 4.170 -0.002 0.000 0.282 182 I C -0.242 175.878 176.117 0.005 0.000 1.031 182 I CA -0.036 61.259 61.300 -0.008 0.000 1.180 182 I CB 0.981 38.978 38.000 -0.005 0.000 1.336 182 I HN 0.455 nan 8.210 nan 0.000 0.467 183 I N 4.301 124.861 120.570 -0.017 0.000 2.562 183 I HA 0.509 4.677 4.170 -0.002 0.000 0.301 183 I C 0.019 176.160 176.117 0.041 0.000 1.003 183 I CA -0.499 60.797 61.300 -0.006 0.000 1.127 183 I CB 2.116 40.064 38.000 -0.086 0.000 1.304 183 I HN 0.418 nan 8.210 nan 0.000 0.446 184 S N 4.979 120.752 115.700 0.122 0.000 2.689 184 S HA 0.652 5.120 4.470 -0.002 0.000 0.274 184 S C -1.169 173.575 174.600 0.240 0.000 1.176 184 S CA -0.566 57.737 58.200 0.172 0.000 1.014 184 S CB 1.157 64.483 63.200 0.210 0.000 1.071 184 S HN 0.503 nan 8.310 nan 0.000 0.478 185 V N 2.020 122.044 119.914 0.184 0.000 2.789 185 V HA 0.768 4.886 4.120 -0.002 0.000 0.311 185 V C -0.641 175.590 176.094 0.228 0.000 1.073 185 V CA -0.776 61.656 62.300 0.220 0.000 0.921 185 V CB 1.739 33.683 31.823 0.201 0.000 1.009 185 V HN 0.880 nan 8.190 nan 0.000 0.426 186 E N 2.319 122.675 120.200 0.260 0.000 2.158 186 E HA 0.702 5.050 4.350 -0.002 0.000 0.271 186 E C -0.063 176.739 176.600 0.337 0.000 0.911 186 E CA -0.476 56.074 56.400 0.250 0.000 0.767 186 E CB 1.775 31.601 29.700 0.209 0.000 1.120 186 E HN 1.185 nan 8.360 nan 0.000 0.405 187 G N 2.010 111.061 108.800 0.418 0.000 2.400 187 G HA2 0.470 4.429 3.960 -0.002 0.000 0.333 187 G HA3 0.470 4.429 3.960 -0.002 0.000 0.333 187 G C -0.920 174.201 174.900 0.369 0.000 1.143 187 G CA -0.486 44.845 45.100 0.385 0.000 0.914 187 G HN 0.396 nan 8.290 nan 0.000 0.480 188 V N 1.942 122.019 119.914 0.272 0.000 2.370 188 V HA 0.255 4.374 4.120 -0.002 0.000 0.283 188 V C 0.508 176.660 176.094 0.097 0.000 1.023 188 V CA -0.675 61.749 62.300 0.208 0.000 0.857 188 V CB 1.231 33.127 31.823 0.122 0.000 0.985 188 V HN 0.855 nan 8.190 nan 0.000 0.443 189 Q N 3.864 123.655 119.800 -0.015 0.000 2.286 189 Q HA 0.055 4.394 4.340 -0.002 0.000 0.290 189 Q C -0.077 175.774 176.000 -0.248 0.000 1.049 189 Q CA 0.163 55.695 55.803 -0.452 0.000 0.923 189 Q CB 0.582 29.087 28.738 -0.388 0.000 1.183 189 Q HN 0.631 nan 8.270 nan 0.000 0.383 190 Q N 2.686 122.314 119.800 -0.288 0.000 2.162 190 Q HA 0.367 4.705 4.340 -0.002 0.000 0.197 190 Q C -0.285 175.635 176.000 -0.134 0.000 1.013 190 Q CA -0.365 55.344 55.803 -0.157 0.000 1.040 190 Q CB 0.730 29.390 28.738 -0.130 0.000 1.114 190 Q HN 0.666 nan 8.270 nan 0.000 0.547 191 K N 0.000 120.349 120.400 -0.085 0.000 2.780 191 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 191 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 191 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543