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 1za1_1_B DATA FIRST_RESID 2 DATA SEQUENCE THDNKLQVEA IKRGTVIDHI PAQIGFKLLS LFKLTETDQR ITIGLNLPSG DATA SEQUENCE EMGRKDLIKI ENTFLSEDQV DQLALYAPQA TVNRIDNYEV VGKSRPSLPE DATA SEQUENCE RIDNVLVCPN SNCISHAEPV SSSFAVRKRA NDIALKCKYC EKEFSHNVVL DATA SEQUENCE AN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.779 174.700 0.131 0.000 1.109 2 T CA 0.000 62.157 62.100 0.094 0.000 1.349 2 T CB 0.000 68.922 68.868 0.090 0.000 0.612 3 H N 3.221 122.304 119.070 0.021 0.000 2.638 3 H HA 0.389 4.944 4.556 -0.001 0.000 0.242 3 H C -0.984 174.349 175.328 0.010 0.000 1.610 3 H CA -0.620 55.435 56.048 0.012 0.000 1.275 3 H CB 0.064 29.831 29.762 0.008 0.000 1.583 3 H HN 0.380 nan 8.280 nan 0.000 0.556 4 D N 1.765 122.260 120.400 0.158 0.000 2.299 4 D HA 0.122 4.762 4.640 -0.001 0.000 0.243 4 D C -0.254 176.082 176.300 0.059 0.000 0.982 4 D CA -0.764 53.273 54.000 0.062 0.000 0.924 4 D CB 1.985 42.811 40.800 0.043 0.000 1.238 4 D HN 0.433 nan 8.370 nan 0.000 0.484 5 N N -0.440 118.271 118.700 0.017 0.000 2.575 5 N HA 0.055 4.795 4.740 -0.001 0.000 0.258 5 N C -0.189 175.325 175.510 0.006 0.000 1.019 5 N CA 0.150 53.210 53.050 0.016 0.000 0.909 5 N CB 0.825 39.313 38.487 0.002 0.000 1.728 5 N HN 0.620 nan 8.380 nan 0.000 0.604 6 K N -0.571 119.826 120.400 -0.005 0.000 2.974 6 K HA 0.322 4.642 4.320 -0.001 0.000 0.144 6 K C -0.878 175.715 176.600 -0.012 0.000 1.066 6 K CA 0.038 56.322 56.287 -0.005 0.000 1.110 6 K CB -0.176 32.322 32.500 -0.004 0.000 0.748 6 K HN 0.041 nan 8.250 nan 0.000 0.389 7 L N 0.134 121.347 121.223 -0.017 0.000 2.912 7 L HA 0.283 4.623 4.340 -0.001 0.000 0.233 7 L C -0.857 176.000 176.870 -0.022 0.000 1.105 7 L CA -1.112 53.716 54.840 -0.021 0.000 1.336 7 L CB 1.238 43.281 42.059 -0.028 0.000 1.612 7 L HN 0.113 nan 8.230 nan 0.000 0.441 8 Q N 1.472 121.256 119.800 -0.028 0.000 2.337 8 Q HA 0.401 4.740 4.340 -0.001 0.000 0.270 8 Q C -0.970 175.011 176.000 -0.031 0.000 1.002 8 Q CA -0.055 55.734 55.803 -0.024 0.000 0.888 8 Q CB 1.397 30.121 28.738 -0.023 0.000 1.222 8 Q HN 0.343 nan 8.270 nan 0.000 0.400 9 V N -0.849 119.059 119.914 -0.011 0.000 2.925 9 V HA 0.690 4.810 4.120 -0.001 0.000 0.311 9 V C -1.134 174.976 176.094 0.028 0.000 1.104 9 V CA -1.132 61.171 62.300 0.005 0.000 0.954 9 V CB 2.104 33.943 31.823 0.026 0.000 1.022 9 V HN 0.846 nan 8.190 nan 0.000 0.427 10 E N 3.585 123.815 120.200 0.050 0.000 2.235 10 E HA 0.983 5.333 4.350 -0.001 0.000 0.265 10 E C -0.403 176.251 176.600 0.090 0.000 0.940 10 E CA -0.467 55.971 56.400 0.063 0.000 0.819 10 E CB 2.082 31.814 29.700 0.055 0.000 1.206 10 E HN 1.757 nan 8.360 nan 0.000 0.409 11 A N 1.312 124.195 122.820 0.106 0.000 2.612 11 A HA 0.614 4.934 4.320 -0.001 0.000 0.293 11 A C -1.163 176.510 177.584 0.149 0.000 1.075 11 A CA -0.905 51.214 52.037 0.137 0.000 0.680 11 A CB 1.060 20.171 19.000 0.184 0.000 1.279 11 A HN 0.838 nan 8.150 nan 0.000 0.411 12 I N -0.977 119.648 120.570 0.092 0.000 2.525 12 I HA 0.510 4.680 4.170 -0.001 0.000 0.301 12 I C 0.653 176.649 176.117 -0.201 0.000 0.992 12 I CA -0.681 60.616 61.300 -0.004 0.000 1.162 12 I CB 1.113 39.088 38.000 -0.042 0.000 1.332 12 I HN 0.871 nan 8.210 nan 0.000 0.458 13 K N 3.617 123.796 120.400 -0.369 0.000 1.973 13 K HA 0.024 4.343 4.320 -0.001 0.000 0.210 13 K C 0.886 177.160 176.600 -0.543 0.000 1.045 13 K CA 1.178 56.939 56.287 -0.876 0.000 0.937 13 K CB 0.017 32.254 32.500 -0.439 0.000 0.721 13 K HN 0.618 nan 8.250 nan 0.000 0.438 14 R N -0.452 119.882 120.500 -0.276 0.000 2.795 14 R HA 0.452 4.791 4.340 -0.001 0.000 0.275 14 R C -1.117 175.065 176.300 -0.197 0.000 0.981 14 R CA -0.099 55.908 56.100 -0.155 0.000 0.917 14 R CB 2.215 32.468 30.300 -0.079 0.000 1.202 14 R HN 0.406 nan 8.270 nan 0.000 0.469 15 G N 0.622 109.285 108.800 -0.229 0.000 2.359 15 G HA2 0.016 3.976 3.960 -0.001 0.000 0.303 15 G HA3 0.016 3.976 3.960 -0.001 0.000 0.303 15 G C -1.210 173.606 174.900 -0.138 0.000 1.293 15 G CA -0.474 44.402 45.100 -0.372 0.000 0.964 15 G HN 0.680 nan 8.290 nan 0.000 0.531 16 T N -2.058 112.427 114.554 -0.115 0.000 2.936 16 T HA 0.756 5.105 4.350 -0.001 0.000 0.282 16 T C -0.476 174.226 174.700 0.002 0.000 1.003 16 T CA -0.706 61.403 62.100 0.014 0.000 1.005 16 T CB 2.206 71.097 68.868 0.037 0.000 1.097 16 T HN 1.385 nan 8.240 nan 0.000 0.532 17 V N 1.664 121.593 119.914 0.025 0.000 2.559 17 V HA 0.317 4.437 4.120 -0.001 0.000 0.289 17 V C -0.540 175.571 176.094 0.027 0.000 1.036 17 V CA -0.757 61.555 62.300 0.020 0.000 0.887 17 V CB 1.084 32.922 31.823 0.025 0.000 1.022 17 V HN 0.824 nan 8.190 nan 0.000 0.442 18 I N 3.955 124.537 120.570 0.020 0.000 2.416 18 I HA 0.402 4.572 4.170 -0.001 0.000 0.288 18 I C -0.091 176.049 176.117 0.039 0.000 1.051 18 I CA 0.269 61.586 61.300 0.028 0.000 1.375 18 I CB 0.890 38.901 38.000 0.019 0.000 1.407 18 I HN 0.530 nan 8.210 nan 0.000 0.516 19 D N 2.883 123.332 120.400 0.081 0.000 2.414 19 D HA 0.398 5.038 4.640 -0.001 0.000 0.241 19 D C -0.636 175.791 176.300 0.211 0.000 1.008 19 D CA -0.322 53.756 54.000 0.132 0.000 1.001 19 D CB 0.730 41.693 40.800 0.271 0.000 1.277 19 D HN 0.459 nan 8.370 nan 0.000 0.538 20 H N -0.406 118.659 119.070 -0.008 0.000 2.591 20 H HA -0.145 4.410 4.556 -0.001 0.000 0.325 20 H C -0.558 174.779 175.328 0.016 0.000 1.096 20 H CA 0.156 56.205 56.048 0.001 0.000 1.108 20 H CB -1.355 28.408 29.762 0.002 0.000 1.590 20 H HN 0.162 nan 8.280 nan 0.000 0.399 21 I N 2.174 122.785 120.570 0.069 0.000 2.365 21 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 21 I C -1.215 174.940 176.117 0.064 0.000 1.004 21 I CA -2.765 58.578 61.300 0.072 0.000 1.311 21 I CB 0.614 38.649 38.000 0.059 0.000 1.401 21 I HN 0.145 nan 8.210 nan 0.000 0.491 22 P HA 0.020 nan 4.420 nan 0.000 0.285 22 P C -0.438 176.895 177.300 0.056 0.000 1.282 22 P CA -0.407 62.732 63.100 0.065 0.000 0.778 22 P CB 0.401 32.144 31.700 0.072 0.000 1.222 23 A N -0.461 122.388 122.820 0.049 0.000 2.567 23 A HA -0.069 4.251 4.320 -0.001 0.000 0.240 23 A C 0.716 178.331 177.584 0.051 0.000 1.053 23 A CA 0.159 52.221 52.037 0.043 0.000 0.755 23 A CB -1.238 17.783 19.000 0.035 0.000 0.978 23 A HN 0.591 nan 8.150 nan 0.000 0.507 24 Q N 0.525 120.356 119.800 0.051 0.000 2.368 24 Q HA -0.197 4.142 4.340 -0.001 0.000 0.352 24 Q C 0.288 176.338 176.000 0.084 0.000 1.301 24 Q CA 0.464 56.308 55.803 0.068 0.000 1.059 24 Q CB -0.923 27.845 28.738 0.051 0.000 1.281 24 Q HN 0.738 nan 8.270 nan 0.000 0.406 25 I N -2.342 118.276 120.570 0.081 0.000 4.403 25 I HA 0.030 4.200 4.170 -0.001 0.000 0.331 25 I C 2.021 178.175 176.117 0.061 0.000 1.327 25 I CA 1.076 62.419 61.300 0.073 0.000 1.175 25 I CB -0.142 37.917 38.000 0.099 0.000 1.165 25 I HN 0.381 nan 8.210 nan 0.000 0.413 26 G N 1.324 110.171 108.800 0.079 0.000 2.433 26 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.216 26 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.216 26 G C 1.555 176.494 174.900 0.065 0.000 1.186 26 G CA 0.542 45.684 45.100 0.071 0.000 0.779 26 G HN 0.276 nan 8.290 nan 0.000 0.543 27 F N 1.714 121.655 119.950 -0.015 0.000 2.095 27 F HA -0.034 4.493 4.527 -0.001 0.000 0.298 27 F C 2.592 178.357 175.800 -0.057 0.000 1.104 27 F CA 2.109 60.091 58.000 -0.029 0.000 1.232 27 F CB -0.229 38.752 39.000 -0.031 0.000 0.987 27 F HN 0.158 nan 8.300 nan 0.000 0.475 28 K N 0.353 120.674 120.400 -0.131 0.000 2.063 28 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 28 K C 2.075 178.452 176.600 -0.370 0.000 1.048 28 K CA 1.919 58.032 56.287 -0.290 0.000 0.928 28 K CB -0.349 32.042 32.500 -0.182 0.000 0.713 28 K HN 0.427 nan 8.250 nan 0.000 0.442 29 L N 0.566 121.675 121.223 -0.191 0.000 2.141 29 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 29 L C 2.117 178.964 176.870 -0.038 0.000 1.094 29 L CA 0.675 55.500 54.840 -0.024 0.000 0.763 29 L CB -0.270 41.870 42.059 0.134 0.000 0.908 29 L HN 0.173 nan 8.230 nan 0.000 0.437 30 L N -1.492 119.633 121.223 -0.163 0.000 2.313 30 L HA -0.058 4.281 4.340 -0.001 0.000 0.214 30 L C 2.516 179.208 176.870 -0.297 0.000 1.119 30 L CA 0.527 55.264 54.840 -0.171 0.000 0.809 30 L CB -0.340 41.617 42.059 -0.170 0.000 0.933 30 L HN 0.078 nan 8.230 nan 0.000 0.449 31 S N -0.263 115.145 115.700 -0.487 0.000 2.317 31 S HA 0.015 4.485 4.470 -0.001 0.000 0.212 31 S C 1.878 176.246 174.600 -0.387 0.000 1.030 31 S CA 0.773 58.666 58.200 -0.510 0.000 0.970 31 S CB -0.180 62.631 63.200 -0.649 0.000 0.928 31 S HN 0.209 nan 8.310 nan 0.000 0.451 32 L N 0.243 121.159 121.223 -0.512 0.000 1.956 32 L HA -0.135 4.205 4.340 -0.001 0.000 0.216 32 L C 1.743 178.252 176.870 -0.601 0.000 1.073 32 L CA 1.542 55.973 54.840 -0.681 0.000 0.762 32 L CB -0.662 40.696 42.059 -1.170 0.000 0.889 32 L HN 0.304 nan 8.230 nan 0.000 0.433 33 F N -0.215 119.664 119.950 -0.120 0.000 2.769 33 F HA 0.089 4.615 4.527 -0.001 0.000 0.304 33 F C 1.016 176.777 175.800 -0.066 0.000 1.158 33 F CA -0.255 57.706 58.000 -0.066 0.000 1.398 33 F CB -0.918 38.056 39.000 -0.044 0.000 1.094 33 F HN -0.017 nan 8.300 nan 0.000 0.553 34 K N 0.207 120.603 120.400 -0.005 0.000 3.003 34 K HA -0.249 4.070 4.320 -0.001 0.000 0.257 34 K C 0.930 177.535 176.600 0.008 0.000 0.958 34 K CA 0.198 56.472 56.287 -0.020 0.000 0.707 34 K CB -1.838 30.655 32.500 -0.013 0.000 1.279 34 K HN 0.441 nan 8.250 nan 0.000 0.479 35 L N -0.210 121.028 121.223 0.026 0.000 2.450 35 L HA -0.184 4.156 4.340 -0.001 0.000 0.225 35 L C 2.170 179.037 176.870 -0.005 0.000 1.145 35 L CA 1.946 56.798 54.840 0.019 0.000 0.801 35 L CB -0.734 41.340 42.059 0.024 0.000 0.924 35 L HN 0.456 nan 8.230 nan 0.000 0.447 36 T N -6.365 108.180 114.554 -0.016 0.000 3.085 36 T HA 0.107 4.457 4.350 -0.001 0.000 0.264 36 T C 1.274 175.967 174.700 -0.012 0.000 1.019 36 T CA -0.241 61.851 62.100 -0.014 0.000 0.910 36 T CB 0.477 69.338 68.868 -0.012 0.000 1.059 36 T HN 0.024 nan 8.240 nan 0.000 0.542 37 E N 2.696 122.889 120.200 -0.012 0.000 2.274 37 E HA -0.004 4.346 4.350 -0.001 0.000 0.194 37 E C 0.984 177.578 176.600 -0.010 0.000 0.996 37 E CA 0.689 57.083 56.400 -0.010 0.000 0.840 37 E CB -0.296 29.401 29.700 -0.006 0.000 0.772 37 E HN 0.740 nan 8.360 nan 0.000 0.491 38 T N 0.300 114.846 114.554 -0.013 0.000 2.799 38 T HA 0.036 4.386 4.350 -0.001 0.000 0.296 38 T C 0.059 174.746 174.700 -0.021 0.000 0.947 38 T CA -0.308 61.780 62.100 -0.020 0.000 1.141 38 T CB 0.890 69.739 68.868 -0.031 0.000 0.891 38 T HN 0.081 nan 8.240 nan 0.000 0.533 39 D N 2.822 123.210 120.400 -0.019 0.000 3.085 39 D HA 0.130 4.770 4.640 -0.001 0.000 0.243 39 D C 0.414 176.700 176.300 -0.024 0.000 1.232 39 D CA -0.511 53.479 54.000 -0.017 0.000 0.913 39 D CB 0.170 40.963 40.800 -0.012 0.000 1.108 39 D HN 0.385 nan 8.370 nan 0.000 0.468 40 Q N 0.262 120.043 119.800 -0.032 0.000 2.286 40 Q HA 0.304 4.643 4.340 -0.001 0.000 0.250 40 Q C -0.180 175.799 176.000 -0.034 0.000 1.021 40 Q CA -0.967 54.810 55.803 -0.043 0.000 0.930 40 Q CB 1.129 29.825 28.738 -0.069 0.000 1.266 40 Q HN 0.311 nan 8.270 nan 0.000 0.491 41 R N 1.462 121.941 120.500 -0.036 0.000 2.441 41 R HA 0.243 4.582 4.340 -0.001 0.000 0.300 41 R C -0.383 175.904 176.300 -0.023 0.000 1.284 41 R CA 0.063 56.150 56.100 -0.022 0.000 1.069 41 R CB -0.788 29.502 30.300 -0.017 0.000 1.087 41 R HN 0.406 nan 8.270 nan 0.000 0.519 42 I N 2.469 123.030 120.570 -0.015 0.000 2.499 42 I HA 0.272 4.441 4.170 -0.001 0.000 0.296 42 I C 0.039 176.160 176.117 0.006 0.000 0.992 42 I CA -0.472 60.822 61.300 -0.010 0.000 1.297 42 I CB 2.069 40.064 38.000 -0.008 0.000 1.410 42 I HN 0.425 nan 8.210 nan 0.000 0.507 43 T N 5.968 120.529 114.554 0.012 0.000 2.991 43 T HA 0.609 4.958 4.350 -0.001 0.000 0.303 43 T C -0.618 174.101 174.700 0.033 0.000 1.015 43 T CA -0.367 61.750 62.100 0.027 0.000 1.007 43 T CB 1.550 70.439 68.868 0.035 0.000 1.034 43 T HN 0.164 nan 8.240 nan 0.000 0.446 44 I N 1.752 122.347 120.570 0.042 0.000 2.646 44 I HA 0.751 4.921 4.170 -0.001 0.000 0.299 44 I C 0.542 176.694 176.117 0.059 0.000 1.036 44 I CA -0.423 60.905 61.300 0.046 0.000 1.074 44 I CB 2.160 40.192 38.000 0.053 0.000 1.258 44 I HN 0.782 nan 8.210 nan 0.000 0.430 45 G N 5.487 114.318 108.800 0.052 0.000 2.643 45 G HA2 0.777 4.737 3.960 -0.001 0.000 0.305 45 G HA3 0.777 4.737 3.960 -0.001 0.000 0.305 45 G C -1.327 173.599 174.900 0.043 0.000 1.387 45 G CA -0.462 44.680 45.100 0.069 0.000 0.982 45 G HN 0.430 nan 8.290 nan 0.000 0.501 46 L N 1.705 122.958 121.223 0.049 0.000 2.381 46 L HA 0.484 4.824 4.340 -0.001 0.000 0.268 46 L C 0.355 177.244 176.870 0.030 0.000 0.997 46 L CA -1.160 53.703 54.840 0.038 0.000 0.818 46 L CB 2.123 44.209 42.059 0.045 0.000 1.310 46 L HN 0.562 nan 8.230 nan 0.000 0.416 47 N N 1.029 119.742 118.700 0.022 0.000 2.708 47 N HA -0.171 4.569 4.740 -0.001 0.000 0.251 47 N C -0.175 175.348 175.510 0.021 0.000 1.123 47 N CA 0.699 53.760 53.050 0.018 0.000 0.739 47 N CB -0.920 37.576 38.487 0.015 0.000 1.113 47 N HN 0.492 nan 8.380 nan 0.000 0.561 48 L N 1.173 122.408 121.223 0.021 0.000 2.492 48 L HA 0.059 4.399 4.340 -0.001 0.000 0.280 48 L C -1.325 175.557 176.870 0.020 0.000 1.240 48 L CA -0.632 54.230 54.840 0.037 0.000 0.831 48 L CB -0.078 41.982 42.059 0.002 0.000 1.100 48 L HN -0.070 nan 8.230 nan 0.000 0.505 49 P HA 0.072 nan 4.420 nan 0.000 0.274 49 P C 0.022 177.331 177.300 0.015 0.000 1.504 49 P CA -0.161 62.958 63.100 0.032 0.000 1.011 49 P CB 1.419 33.148 31.700 0.048 0.000 1.366 50 S N 3.149 118.845 115.700 -0.007 0.000 2.446 50 S HA 0.118 4.588 4.470 -0.001 0.000 0.225 50 S C 1.827 176.439 174.600 0.021 0.000 1.016 50 S CA 1.485 59.675 58.200 -0.017 0.000 0.943 50 S CB -0.800 62.384 63.200 -0.027 0.000 0.786 50 S HN 0.620 nan 8.310 nan 0.000 0.508 51 G N 1.912 110.727 108.800 0.024 0.000 3.078 51 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.227 51 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.227 51 G C 0.527 175.448 174.900 0.034 0.000 1.306 51 G CA 0.606 45.724 45.100 0.029 0.000 0.841 51 G HN 0.747 nan 8.290 nan 0.000 0.530 52 E N 0.209 120.437 120.200 0.047 0.000 2.322 52 E HA 0.493 4.843 4.350 -0.001 0.000 0.195 52 E C 1.253 177.888 176.600 0.057 0.000 1.198 52 E CA 1.014 57.447 56.400 0.054 0.000 1.132 52 E CB 0.118 29.863 29.700 0.074 0.000 1.213 52 E HN 0.681 nan 8.360 nan 0.000 0.450 53 M N -1.489 118.138 119.600 0.045 0.000 1.403 53 M HA 0.119 4.599 4.480 -0.001 0.000 0.172 53 M C 0.907 177.225 176.300 0.030 0.000 0.912 53 M CA 1.584 56.908 55.300 0.041 0.000 0.671 53 M CB 0.235 32.867 32.600 0.054 0.000 1.671 53 M HN 0.232 nan 8.290 nan 0.000 0.645 54 G N 1.155 109.970 108.800 0.026 0.000 3.180 54 G HA2 0.010 3.970 3.960 -0.001 0.000 0.197 54 G HA3 0.010 3.970 3.960 -0.001 0.000 0.197 54 G C -0.102 174.807 174.900 0.015 0.000 1.149 54 G CA -0.015 45.097 45.100 0.020 0.000 0.847 54 G HN 0.739 nan 8.290 nan 0.000 0.469 55 R N 0.069 120.577 120.500 0.014 0.000 2.764 55 R HA 0.800 5.140 4.340 -0.001 0.000 0.270 55 R C -0.862 175.439 176.300 0.001 0.000 1.014 55 R CA -0.541 55.563 56.100 0.008 0.000 0.904 55 R CB 1.774 32.082 30.300 0.013 0.000 1.236 55 R HN 0.690 nan 8.270 nan 0.000 0.466 56 K N -0.006 120.388 120.400 -0.011 0.000 2.931 56 K HA 0.289 4.609 4.320 -0.001 0.000 0.292 56 K C -1.860 174.723 176.600 -0.027 0.000 1.077 56 K CA -1.060 55.215 56.287 -0.020 0.000 0.829 56 K CB 1.016 33.477 32.500 -0.065 0.000 1.488 56 K HN 0.506 nan 8.250 nan 0.000 0.358 57 D N 0.264 120.654 120.400 -0.016 0.000 2.449 57 D HA 0.687 5.327 4.640 -0.001 0.000 0.250 57 D C -0.904 175.374 176.300 -0.037 0.000 1.050 57 D CA -0.526 53.470 54.000 -0.006 0.000 1.024 57 D CB 2.164 42.983 40.800 0.031 0.000 1.218 57 D HN 0.484 nan 8.370 nan 0.000 0.566 58 L N 0.596 121.804 121.223 -0.025 0.000 2.591 58 L HA 0.351 4.691 4.340 -0.001 0.000 0.257 58 L C -1.847 175.019 176.870 -0.008 0.000 0.935 58 L CA -0.604 54.212 54.840 -0.040 0.000 0.873 58 L CB 1.644 43.636 42.059 -0.111 0.000 1.397 58 L HN 0.254 nan 8.230 nan 0.000 0.414 59 I N 2.355 122.925 120.570 -0.000 0.000 3.264 59 I HA 0.664 4.833 4.170 -0.001 0.000 0.309 59 I C -0.971 175.148 176.117 0.004 0.000 1.099 59 I CA -0.762 60.544 61.300 0.008 0.000 0.989 59 I CB 1.818 39.825 38.000 0.013 0.000 1.250 59 I HN 0.687 nan 8.210 nan 0.000 0.478 60 K N 1.566 121.967 120.400 0.002 0.000 2.577 60 K HA 0.536 4.855 4.320 -0.001 0.000 0.267 60 K C -2.273 174.314 176.600 -0.021 0.000 0.979 60 K CA -0.643 55.640 56.287 -0.006 0.000 0.942 60 K CB 1.329 33.830 32.500 0.003 0.000 1.343 60 K HN 0.355 nan 8.250 nan 0.000 0.436 61 I N 1.715 122.259 120.570 -0.043 0.000 2.493 61 I HA 0.367 4.537 4.170 -0.001 0.000 0.298 61 I C 0.060 176.107 176.117 -0.116 0.000 0.998 61 I CA -0.613 60.644 61.300 -0.071 0.000 1.137 61 I CB 1.692 39.644 38.000 -0.080 0.000 1.310 61 I HN 0.738 nan 8.210 nan 0.000 0.445 62 E N 4.290 124.419 120.200 -0.118 0.000 2.197 62 E HA 0.289 4.638 4.350 -0.001 0.000 0.281 62 E C -0.266 176.210 176.600 -0.207 0.000 0.995 62 E CA -0.258 56.052 56.400 -0.150 0.000 0.808 62 E CB 0.859 30.500 29.700 -0.099 0.000 1.093 62 E HN 0.579 nan 8.360 nan 0.000 0.394 63 N N 1.112 119.633 118.700 -0.299 0.000 2.747 63 N HA -0.137 4.603 4.740 -0.001 0.000 0.249 63 N C -1.005 174.236 175.510 -0.448 0.000 1.107 63 N CA 0.429 53.271 53.050 -0.346 0.000 0.707 63 N CB -0.686 37.694 38.487 -0.178 0.000 1.054 63 N HN 0.301 nan 8.380 nan 0.000 0.555 64 T N 0.313 114.492 114.554 -0.626 0.000 2.952 64 T HA 0.650 4.999 4.350 -0.001 0.000 0.305 64 T C -1.022 173.294 174.700 -0.640 0.000 1.064 64 T CA -0.422 61.389 62.100 -0.482 0.000 1.008 64 T CB 1.354 70.090 68.868 -0.220 0.000 1.078 64 T HN 0.096 nan 8.240 nan 0.000 0.459 65 F N 1.364 121.303 119.950 -0.018 0.000 2.563 65 F HA 0.676 5.203 4.527 -0.001 0.000 0.316 65 F C -0.436 175.352 175.800 -0.020 0.000 1.076 65 F CA -1.341 56.647 58.000 -0.019 0.000 0.921 65 F CB 1.455 40.444 39.000 -0.019 0.000 1.209 65 F HN 0.228 nan 8.300 nan 0.000 0.462 66 L N 2.151 123.484 121.223 0.183 0.000 2.322 66 L HA 0.495 4.835 4.340 -0.001 0.000 0.281 66 L C 0.023 176.925 176.870 0.053 0.000 1.014 66 L CA -0.796 54.091 54.840 0.078 0.000 0.815 66 L CB 1.994 44.070 42.059 0.029 0.000 1.247 66 L HN 0.775 nan 8.230 nan 0.000 0.421 67 S N 0.916 116.635 115.700 0.031 0.000 2.593 67 S HA 0.050 4.519 4.470 -0.001 0.000 0.269 67 S C 1.092 175.690 174.600 -0.004 0.000 1.334 67 S CA -0.637 57.570 58.200 0.011 0.000 1.015 67 S CB 1.023 64.228 63.200 0.009 0.000 0.912 67 S HN 0.726 nan 8.310 nan 0.000 0.541 68 E N 1.177 121.371 120.200 -0.009 0.000 2.331 68 E HA -0.234 4.116 4.350 -0.001 0.000 0.199 68 E C 0.476 177.065 176.600 -0.018 0.000 1.008 68 E CA 1.274 57.666 56.400 -0.014 0.000 0.843 68 E CB -0.552 29.140 29.700 -0.014 0.000 0.761 68 E HN 0.733 nan 8.360 nan 0.000 0.507 69 D N 1.608 122.000 120.400 -0.014 0.000 2.084 69 D HA -0.114 4.526 4.640 -0.001 0.000 0.199 69 D C 2.115 178.397 176.300 -0.031 0.000 0.981 69 D CA 1.214 55.206 54.000 -0.014 0.000 0.841 69 D CB -0.275 40.524 40.800 -0.003 0.000 0.997 69 D HN 0.322 nan 8.370 nan 0.000 0.454 70 Q N 0.529 120.307 119.800 -0.037 0.000 2.197 70 Q HA -0.117 4.223 4.340 -0.001 0.000 0.207 70 Q C 2.247 178.164 176.000 -0.137 0.000 0.984 70 Q CA 0.811 56.567 55.803 -0.079 0.000 0.869 70 Q CB -0.041 28.662 28.738 -0.057 0.000 0.906 70 Q HN 0.134 nan 8.270 nan 0.000 0.426 71 V N 1.624 121.485 119.914 -0.089 0.000 3.078 71 V HA -0.178 3.941 4.120 -0.001 0.000 0.265 71 V C 1.198 177.240 176.094 -0.087 0.000 1.122 71 V CA 1.430 63.676 62.300 -0.089 0.000 1.141 71 V CB -0.390 31.406 31.823 -0.045 0.000 0.735 71 V HN 0.338 nan 8.190 nan 0.000 0.498 72 D N -0.546 119.809 120.400 -0.075 0.000 2.216 72 D HA -0.073 4.567 4.640 -0.001 0.000 0.208 72 D C 2.123 178.392 176.300 -0.052 0.000 0.960 72 D CA 0.471 54.443 54.000 -0.048 0.000 0.861 72 D CB -0.150 40.636 40.800 -0.023 0.000 0.985 72 D HN 0.368 nan 8.370 nan 0.000 0.493 73 Q N 0.540 120.285 119.800 -0.092 0.000 2.443 73 Q HA -0.049 4.291 4.340 -0.001 0.000 0.213 73 Q C 2.114 178.084 176.000 -0.049 0.000 0.982 73 Q CA 0.397 56.166 55.803 -0.057 0.000 0.894 73 Q CB -0.161 28.499 28.738 -0.130 0.000 0.947 73 Q HN 0.428 nan 8.270 nan 0.000 0.480 74 L N -0.495 120.652 121.223 -0.127 0.000 2.591 74 L HA 0.101 4.441 4.340 -0.001 0.000 0.228 74 L C 2.098 179.016 176.870 0.080 0.000 1.133 74 L CA 0.241 55.078 54.840 -0.005 0.000 0.880 74 L CB -0.387 41.626 42.059 -0.076 0.000 1.033 74 L HN 0.034 nan 8.230 nan 0.000 0.450 75 A N 0.261 123.098 122.820 0.028 0.000 2.015 75 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 75 A C 2.249 179.819 177.584 -0.022 0.000 1.163 75 A CA 1.098 53.142 52.037 0.011 0.000 0.646 75 A CB -0.299 18.699 19.000 -0.003 0.000 0.806 75 A HN 0.383 nan 8.150 nan 0.000 0.448 76 L N -2.002 119.153 121.223 -0.113 0.000 2.109 76 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 76 L C 2.283 178.945 176.870 -0.347 0.000 1.086 76 L CA 1.239 55.904 54.840 -0.292 0.000 0.760 76 L CB -0.219 41.515 42.059 -0.542 0.000 0.910 76 L HN 0.603 nan 8.230 nan 0.000 0.437 77 Y N -1.179 119.173 120.300 0.086 0.000 2.441 77 Y HA 0.294 4.844 4.550 -0.000 0.000 0.288 77 Y C 1.109 177.047 175.900 0.062 0.000 1.118 77 Y CA 0.216 58.356 58.100 0.066 0.000 1.215 77 Y CB 0.141 38.654 38.460 0.089 0.000 1.118 77 Y HN 0.006 nan 8.280 nan 0.000 0.547 78 A N 1.116 124.058 122.820 0.203 0.000 3.082 78 A HA 0.368 4.687 4.320 -0.001 0.000 0.328 78 A C -2.070 175.564 177.584 0.084 0.000 1.089 78 A CA -1.278 50.838 52.037 0.133 0.000 0.802 78 A CB 0.174 19.259 19.000 0.141 0.000 1.138 78 A HN -0.032 nan 8.150 nan 0.000 0.474 79 P HA -0.203 nan 4.420 nan 0.000 0.208 79 P C 0.064 177.381 177.300 0.028 0.000 1.180 79 P CA 1.397 64.517 63.100 0.034 0.000 0.935 79 P CB -0.116 31.601 31.700 0.028 0.000 0.785 80 Q N 1.460 121.277 119.800 0.029 0.000 2.279 80 Q HA 0.605 4.944 4.340 -0.001 0.000 0.256 80 Q C -0.242 175.775 176.000 0.029 0.000 0.937 80 Q CA -0.497 55.316 55.803 0.016 0.000 0.933 80 Q CB 1.831 30.573 28.738 0.007 0.000 1.189 80 Q HN 0.299 nan 8.270 nan 0.000 0.417 81 A N 2.296 125.123 122.820 0.013 0.000 4.989 81 A HA 0.808 5.128 4.320 -0.001 0.000 0.238 81 A C -1.105 176.479 177.584 0.000 0.000 0.962 81 A CA -0.336 51.722 52.037 0.034 0.000 0.608 81 A CB 0.981 20.021 19.000 0.066 0.000 1.893 81 A HN 0.662 nan 8.150 nan 0.000 0.923 82 T N -0.207 114.364 114.554 0.028 0.000 3.802 82 T HA 0.477 4.827 4.350 -0.001 0.000 0.397 82 T C -1.522 173.197 174.700 0.032 0.000 1.404 82 T CA -0.359 61.749 62.100 0.015 0.000 1.151 82 T CB 1.121 69.988 68.868 -0.002 0.000 1.329 82 T HN 1.097 nan 8.240 nan 0.000 0.474 83 V N 3.602 123.527 119.914 0.019 0.000 2.532 83 V HA 0.626 4.746 4.120 -0.001 0.000 0.295 83 V C -0.238 175.874 176.094 0.031 0.000 1.041 83 V CA -0.785 61.529 62.300 0.023 0.000 0.926 83 V CB 1.799 33.629 31.823 0.012 0.000 0.992 83 V HN 0.870 nan 8.190 nan 0.000 0.457 84 N N 2.595 121.320 118.700 0.042 0.000 2.461 84 N HA 0.478 5.218 4.740 -0.001 0.000 0.284 84 N C -0.902 174.653 175.510 0.075 0.000 1.049 84 N CA -0.724 52.356 53.050 0.049 0.000 0.889 84 N CB 1.691 40.205 38.487 0.045 0.000 1.365 84 N HN 0.524 nan 8.380 nan 0.000 0.499 85 R N 1.896 122.453 120.500 0.094 0.000 2.347 85 R HA 0.376 4.715 4.340 -0.001 0.000 0.304 85 R C -0.209 176.173 176.300 0.135 0.000 1.072 85 R CA 0.159 56.364 56.100 0.175 0.000 0.980 85 R CB 0.621 30.990 30.300 0.114 0.000 0.986 85 R HN 0.529 nan 8.270 nan 0.000 0.448 86 I N 2.664 123.333 120.570 0.166 0.000 2.621 86 I HA 0.125 4.294 4.170 -0.001 0.000 0.276 86 I C -0.673 175.495 176.117 0.086 0.000 1.118 86 I CA -0.595 60.759 61.300 0.090 0.000 1.159 86 I CB 1.137 39.159 38.000 0.037 0.000 1.357 86 I HN 0.520 nan 8.210 nan 0.000 0.513 87 D N 4.630 125.088 120.400 0.097 0.000 2.280 87 D HA 0.235 4.875 4.640 -0.001 0.000 0.236 87 D C 0.374 176.688 176.300 0.023 0.000 1.082 87 D CA 0.097 54.142 54.000 0.076 0.000 0.834 87 D CB 0.690 41.534 40.800 0.074 0.000 1.100 87 D HN 0.416 nan 8.370 nan 0.000 0.486 88 N N 3.595 122.281 118.700 -0.024 0.000 2.806 88 N HA -0.260 4.480 4.740 -0.001 0.000 0.248 88 N C -0.632 174.953 175.510 0.126 0.000 1.081 88 N CA 0.698 53.770 53.050 0.037 0.000 0.680 88 N CB -1.681 36.848 38.487 0.069 0.000 0.941 88 N HN 0.618 nan 8.380 nan 0.000 0.554 89 Y N -3.284 117.040 120.300 0.041 0.000 4.841 89 Y HA -0.346 4.203 4.550 -0.001 0.000 0.223 89 Y C 0.691 176.612 175.900 0.034 0.000 1.002 89 Y CA 1.771 59.892 58.100 0.035 0.000 1.941 89 Y CB -1.268 37.209 38.460 0.027 0.000 1.588 89 Y HN 0.573 nan 8.280 nan 0.000 0.555 90 E N 0.108 120.389 120.200 0.135 0.000 2.182 90 E HA 0.514 4.863 4.350 -0.001 0.000 0.258 90 E C -0.740 175.898 176.600 0.063 0.000 0.879 90 E CA -0.759 55.698 56.400 0.095 0.000 0.754 90 E CB 1.016 30.764 29.700 0.080 0.000 1.162 90 E HN -0.005 nan 8.360 nan 0.000 0.419 91 V N 5.779 125.729 119.914 0.059 0.000 2.479 91 V HA -0.042 4.077 4.120 -0.001 0.000 0.284 91 V C 0.816 176.929 176.094 0.033 0.000 0.981 91 V CA 0.404 62.733 62.300 0.048 0.000 1.139 91 V CB 0.299 32.149 31.823 0.045 0.000 0.947 91 V HN 0.635 nan 8.190 nan 0.000 0.468 92 V N 4.273 124.202 119.914 0.024 0.000 3.499 92 V HA 0.446 4.566 4.120 -0.001 0.000 0.308 92 V C 1.057 177.146 176.094 -0.008 0.000 1.319 92 V CA 0.794 63.096 62.300 0.003 0.000 1.194 92 V CB -0.445 31.369 31.823 -0.015 0.000 1.072 92 V HN 1.005 nan 8.190 nan 0.000 0.426 93 G N 0.791 109.594 108.800 0.004 0.000 2.289 93 G HA2 0.398 4.357 3.960 -0.001 0.000 0.315 93 G HA3 0.398 4.357 3.960 -0.001 0.000 0.315 93 G C -1.170 173.735 174.900 0.009 0.000 1.587 93 G CA -0.760 44.339 45.100 -0.001 0.000 0.949 93 G HN 0.104 nan 8.290 nan 0.000 0.626 94 K N 1.778 122.180 120.400 0.003 0.000 2.527 94 K HA 0.602 4.922 4.320 -0.001 0.000 0.240 94 K C 0.589 177.186 176.600 -0.005 0.000 0.989 94 K CA -0.450 55.839 56.287 0.003 0.000 0.985 94 K CB 0.687 33.187 32.500 0.000 0.000 1.221 94 K HN 0.639 nan 8.250 nan 0.000 0.458 95 S N 2.896 118.594 115.700 -0.003 0.000 2.647 95 S HA 0.605 5.075 4.470 -0.001 0.000 0.284 95 S C -0.279 174.315 174.600 -0.011 0.000 1.134 95 S CA -0.928 57.267 58.200 -0.009 0.000 1.027 95 S CB 1.119 64.314 63.200 -0.008 0.000 1.180 95 S HN 0.534 nan 8.310 nan 0.000 0.521 96 R N 0.349 120.842 120.500 -0.013 0.000 2.626 96 R HA 0.481 4.820 4.340 -0.001 0.000 0.274 96 R C -3.325 172.966 176.300 -0.015 0.000 1.031 96 R CA -1.816 54.276 56.100 -0.014 0.000 0.898 96 R CB 1.513 31.803 30.300 -0.016 0.000 1.222 96 R HN 0.480 nan 8.270 nan 0.000 0.455 97 P HA 0.130 nan 4.420 nan 0.000 0.275 97 P C -0.642 176.651 177.300 -0.013 0.000 1.276 97 P CA 0.111 63.200 63.100 -0.018 0.000 0.782 97 P CB 0.847 32.538 31.700 -0.016 0.000 0.851 98 S N 3.901 119.592 115.700 -0.015 0.000 2.480 98 S HA 0.316 4.786 4.470 -0.001 0.000 0.286 98 S C 0.017 174.612 174.600 -0.008 0.000 1.180 98 S CA -0.865 57.329 58.200 -0.011 0.000 1.075 98 S CB 0.126 63.320 63.200 -0.010 0.000 0.996 98 S HN 0.412 nan 8.310 nan 0.000 0.487 99 L N 7.553 128.773 121.223 -0.006 0.000 2.628 99 L HA 0.207 4.547 4.340 -0.001 0.000 0.274 99 L C -1.688 175.182 176.870 0.001 0.000 1.209 99 L CA -0.866 53.971 54.840 -0.004 0.000 0.930 99 L CB 0.511 42.566 42.059 -0.007 0.000 1.183 99 L HN 0.592 nan 8.230 nan 0.000 0.492 100 P HA 0.188 nan 4.420 nan 0.000 0.287 100 P C -0.554 176.759 177.300 0.023 0.000 1.296 100 P CA -0.514 62.596 63.100 0.016 0.000 0.811 100 P CB 0.823 32.538 31.700 0.025 0.000 1.211 101 E N -0.298 119.917 120.200 0.025 0.000 2.216 101 E HA 0.054 4.404 4.350 -0.001 0.000 0.192 101 E C 0.719 177.348 176.600 0.048 0.000 0.973 101 E CA 0.025 56.442 56.400 0.028 0.000 0.851 101 E CB 0.277 29.988 29.700 0.017 0.000 0.804 101 E HN 0.229 nan 8.360 nan 0.000 0.477 102 R N 1.120 121.654 120.500 0.056 0.000 2.409 102 R HA 0.318 4.657 4.340 -0.001 0.000 0.313 102 R C -1.290 175.077 176.300 0.112 0.000 0.953 102 R CA -0.564 55.584 56.100 0.081 0.000 0.849 102 R CB 1.052 31.385 30.300 0.056 0.000 1.171 102 R HN 0.044 nan 8.270 nan 0.000 0.458 103 I N 3.986 124.654 120.570 0.164 0.000 2.312 103 I HA 0.285 4.455 4.170 -0.001 0.000 0.290 103 I C -0.326 175.943 176.117 0.253 0.000 1.008 103 I CA -0.431 60.987 61.300 0.196 0.000 1.226 103 I CB 1.295 39.400 38.000 0.176 0.000 1.371 103 I HN 0.661 nan 8.210 nan 0.000 0.468 104 D N 5.018 125.548 120.400 0.215 0.000 2.392 104 D HA 0.422 5.061 4.640 -0.001 0.000 0.246 104 D C 0.889 177.308 176.300 0.198 0.000 1.013 104 D CA -0.223 53.900 54.000 0.205 0.000 0.993 104 D CB 0.895 41.782 40.800 0.145 0.000 1.219 104 D HN 0.435 nan 8.370 nan 0.000 0.538 105 N N -0.763 118.041 118.700 0.172 0.000 2.844 105 N HA -0.280 4.460 4.740 -0.001 0.000 0.230 105 N C 1.370 176.935 175.510 0.092 0.000 0.821 105 N CA 1.840 54.965 53.050 0.126 0.000 1.228 105 N CB -1.056 37.492 38.487 0.100 0.000 0.992 105 N HN 0.362 nan 8.380 nan 0.000 0.622 106 V N -2.035 117.933 119.914 0.091 0.000 3.307 106 V HA 0.309 4.429 4.120 -0.001 0.000 0.253 106 V C 1.284 177.391 176.094 0.023 0.000 1.149 106 V CA 0.370 62.667 62.300 -0.005 0.000 1.112 106 V CB -0.069 31.672 31.823 -0.136 0.000 0.777 106 V HN 0.175 nan 8.190 nan 0.000 0.464 107 L N 0.841 122.113 121.223 0.081 0.000 2.421 107 L HA 0.572 4.912 4.340 -0.001 0.000 0.263 107 L C -0.473 176.468 176.870 0.119 0.000 1.122 107 L CA -0.617 54.214 54.840 -0.014 0.000 0.804 107 L CB 1.714 43.567 42.059 -0.344 0.000 1.150 107 L HN -0.028 nan 8.230 nan 0.000 0.457 108 V N 0.785 120.732 119.914 0.054 0.000 2.483 108 V HA 0.147 4.267 4.120 -0.001 0.000 0.297 108 V C -0.217 176.008 176.094 0.219 0.000 1.027 108 V CA -0.782 61.623 62.300 0.175 0.000 0.855 108 V CB 1.688 33.561 31.823 0.082 0.000 0.995 108 V HN 0.901 nan 8.190 nan 0.000 0.424 109 C N 8.944 128.522 119.300 0.463 0.000 2.648 109 C HA 0.261 4.721 4.460 -0.001 0.000 0.415 109 C C -0.044 175.031 174.990 0.142 0.000 1.366 109 C CA -0.817 58.441 59.018 0.400 0.000 1.756 109 C CB 0.452 28.380 27.740 0.313 0.000 2.549 109 C HN 0.830 nan 8.230 nan 0.000 0.597 110 P HA -0.071 nan 4.420 nan 0.000 0.233 110 P C 0.055 177.241 177.300 -0.191 0.000 1.167 110 P CA 0.790 63.679 63.100 -0.351 0.000 0.770 110 P CB -0.237 31.076 31.700 -0.646 0.000 0.837 111 N N 1.170 119.832 118.700 -0.065 0.000 2.405 111 N HA 0.002 4.742 4.740 -0.001 0.000 0.260 111 N C 1.127 176.788 175.510 0.251 0.000 1.152 111 N CA 0.206 53.367 53.050 0.184 0.000 0.948 111 N CB 0.400 39.111 38.487 0.373 0.000 1.111 111 N HN -0.089 nan 8.380 nan 0.000 0.485 112 S N 2.822 118.599 115.700 0.129 0.000 2.442 112 S HA -0.157 4.313 4.470 -0.001 0.000 0.236 112 S C 1.335 176.042 174.600 0.179 0.000 1.007 112 S CA 0.859 59.104 58.200 0.075 0.000 0.965 112 S CB -0.241 62.960 63.200 0.002 0.000 0.773 112 S HN 0.660 nan 8.310 nan 0.000 0.504 113 N N 0.497 119.297 118.700 0.166 0.000 2.336 113 N HA 0.114 4.854 4.740 -0.001 0.000 0.189 113 N C 0.193 175.776 175.510 0.120 0.000 1.113 113 N CA -0.148 52.979 53.050 0.129 0.000 0.858 113 N CB -0.128 38.414 38.487 0.092 0.000 0.970 113 N HN 0.541 nan 8.380 nan 0.000 0.471 114 C N 0.272 119.658 119.300 0.143 0.000 2.642 114 C HA 0.096 4.556 4.460 -0.001 0.000 0.420 114 C C 2.187 177.112 174.990 -0.108 0.000 1.349 114 C CA -0.633 58.380 59.018 -0.008 0.000 1.821 114 C CB -1.043 26.620 27.740 -0.129 0.000 2.637 114 C HN 0.497 nan 8.230 nan 0.000 0.605 115 I N 4.562 125.067 120.570 -0.108 0.000 2.756 115 I HA -0.080 4.090 4.170 -0.001 0.000 0.262 115 I C 2.409 178.351 176.117 -0.292 0.000 1.225 115 I CA 2.032 63.245 61.300 -0.144 0.000 1.472 115 I CB -0.054 37.881 38.000 -0.107 0.000 1.094 115 I HN 0.906 nan 8.210 nan 0.000 0.454 116 S N -0.934 114.493 115.700 -0.454 0.000 2.447 116 S HA -0.198 4.272 4.470 -0.001 0.000 0.233 116 S C 1.999 176.385 174.600 -0.356 0.000 1.006 116 S CA 0.897 58.773 58.200 -0.540 0.000 0.957 116 S CB -0.741 62.147 63.200 -0.519 0.000 0.773 116 S HN 0.523 nan 8.310 nan 0.000 0.507 117 H N 2.220 121.240 119.070 -0.084 0.000 2.299 117 H HA 0.213 4.769 4.556 -0.001 0.000 0.302 117 H C 2.327 177.624 175.328 -0.053 0.000 1.078 117 H CA 1.478 57.496 56.048 -0.051 0.000 1.323 117 H CB -0.893 28.852 29.762 -0.028 0.000 1.381 117 H HN 0.608 nan 8.280 nan 0.000 0.498 118 A N 1.297 124.150 122.820 0.056 0.000 2.278 118 A HA 0.033 4.353 4.320 -0.001 0.000 0.212 118 A C 0.446 178.017 177.584 -0.022 0.000 1.213 118 A CA 0.056 52.104 52.037 0.019 0.000 0.840 118 A CB 0.121 19.131 19.000 0.015 0.000 0.866 118 A HN 0.197 nan 8.150 nan 0.000 0.489 119 E N -0.223 119.940 120.200 -0.061 0.000 2.263 119 E HA 0.338 4.688 4.350 -0.001 0.000 0.264 119 E C -2.579 173.975 176.600 -0.077 0.000 0.923 119 E CA -2.174 54.177 56.400 -0.082 0.000 0.802 119 E CB 0.778 30.399 29.700 -0.132 0.000 1.228 119 E HN -0.068 nan 8.360 nan 0.000 0.417 120 P HA 0.011 nan 4.420 nan 0.000 0.249 120 P C -0.280 176.995 177.300 -0.041 0.000 1.686 120 P CA 0.229 63.308 63.100 -0.036 0.000 0.873 120 P CB -0.344 31.343 31.700 -0.021 0.000 1.828 121 V N -4.464 115.405 119.914 -0.076 0.000 3.046 121 V HA 0.658 4.777 4.120 -0.001 0.000 0.316 121 V C -0.002 176.080 176.094 -0.020 0.000 1.104 121 V CA -1.014 61.249 62.300 -0.061 0.000 1.006 121 V CB 2.040 33.743 31.823 -0.200 0.000 1.058 121 V HN -0.162 nan 8.190 nan 0.000 0.440 122 S N 1.905 117.638 115.700 0.056 0.000 2.480 122 S HA 0.545 5.015 4.470 -0.001 0.000 0.286 122 S C 0.339 175.030 174.600 0.150 0.000 1.180 122 S CA -0.239 58.015 58.200 0.090 0.000 1.075 122 S CB 1.167 64.426 63.200 0.098 0.000 0.996 122 S HN 1.336 nan 8.310 nan 0.000 0.487 123 S N 2.534 118.327 115.700 0.155 0.000 2.569 123 S HA 0.408 4.878 4.470 -0.001 0.000 0.274 123 S C 0.103 174.823 174.600 0.200 0.000 1.353 123 S CA -0.533 57.794 58.200 0.212 0.000 1.023 123 S CB 0.741 64.161 63.200 0.367 0.000 0.876 123 S HN 0.613 nan 8.310 nan 0.000 0.540 124 S N 0.878 116.581 115.700 0.005 0.000 2.584 124 S HA 0.633 5.103 4.470 -0.001 0.000 0.280 124 S C -1.692 172.698 174.600 -0.349 0.000 1.162 124 S CA -0.788 57.403 58.200 -0.016 0.000 0.951 124 S CB 0.058 63.225 63.200 -0.055 0.000 1.108 124 S HN 0.569 nan 8.310 nan 0.000 0.464 125 F N 1.889 121.878 119.950 0.065 0.000 2.631 125 F HA 0.853 5.380 4.527 -0.001 0.000 0.328 125 F C 0.423 176.247 175.800 0.039 0.000 1.067 125 F CA -0.787 57.252 58.000 0.066 0.000 0.969 125 F CB 1.853 40.911 39.000 0.097 0.000 1.332 125 F HN 0.674 nan 8.300 nan 0.000 0.490 126 A N 1.180 124.129 122.820 0.216 0.000 2.287 126 A HA 0.701 5.021 4.320 -0.001 0.000 0.317 126 A C -1.158 176.500 177.584 0.123 0.000 1.220 126 A CA -0.661 51.445 52.037 0.115 0.000 0.835 126 A CB 0.373 19.405 19.000 0.054 0.000 1.180 126 A HN 0.504 nan 8.150 nan 0.000 0.500 127 V N 2.746 122.713 119.914 0.088 0.000 2.530 127 V HA 0.574 4.694 4.120 -0.001 0.000 0.282 127 V C 0.598 176.709 176.094 0.028 0.000 1.048 127 V CA -0.190 62.146 62.300 0.059 0.000 0.997 127 V CB 0.751 32.599 31.823 0.043 0.000 0.987 127 V HN 0.896 nan 8.190 nan 0.000 0.477 128 R N 3.770 124.277 120.500 0.010 0.000 3.130 128 R HA 0.205 4.545 4.340 -0.001 0.000 0.261 128 R C -0.488 175.792 176.300 -0.033 0.000 1.683 128 R CA -0.584 55.511 56.100 -0.008 0.000 1.095 128 R CB 0.803 31.103 30.300 -0.001 0.000 1.421 128 R HN 0.843 nan 8.270 nan 0.000 0.454 129 K N 3.226 123.597 120.400 -0.047 0.000 2.451 129 K HA 0.027 4.347 4.320 -0.001 0.000 0.280 129 K C -0.515 176.048 176.600 -0.062 0.000 1.020 129 K CA 0.171 56.412 56.287 -0.076 0.000 1.008 129 K CB 0.708 33.166 32.500 -0.069 0.000 0.917 129 K HN 0.483 nan 8.250 nan 0.000 0.478 130 R N 3.767 124.221 120.500 -0.076 0.000 2.587 130 R HA 0.216 4.556 4.340 -0.001 0.000 0.283 130 R C -0.988 175.282 176.300 -0.051 0.000 1.472 130 R CA 0.328 56.396 56.100 -0.053 0.000 1.578 130 R CB 0.254 30.527 30.300 -0.046 0.000 1.130 130 R HN 0.907 nan 8.270 nan 0.000 0.602 131 A N 3.080 125.874 122.820 -0.042 0.000 2.416 131 A HA -0.274 4.046 4.320 -0.001 0.000 0.293 131 A C -0.027 177.533 177.584 -0.041 0.000 1.452 131 A CA 1.126 53.143 52.037 -0.033 0.000 0.738 131 A CB -1.870 17.116 19.000 -0.023 0.000 1.123 131 A HN 1.063 nan 8.150 nan 0.000 0.389 132 N N -0.852 117.814 118.700 -0.058 0.000 2.501 132 N HA -0.068 4.671 4.740 -0.001 0.000 0.291 132 N C -0.465 174.985 175.510 -0.101 0.000 1.304 132 N CA 2.010 55.017 53.050 -0.072 0.000 0.686 132 N CB -0.197 38.273 38.487 -0.029 0.000 0.924 132 N HN 1.208 nan 8.380 nan 0.000 0.533 133 D N 2.076 122.343 120.400 -0.222 0.000 4.466 133 D HA -0.014 4.626 4.640 -0.001 0.000 0.145 133 D C -0.362 175.698 176.300 -0.399 0.000 1.005 133 D CA -0.355 53.468 54.000 -0.295 0.000 1.051 133 D CB -0.883 39.862 40.800 -0.093 0.000 1.378 133 D HN 0.485 nan 8.370 nan 0.000 0.747 134 I N 1.142 121.371 120.570 -0.568 0.000 3.184 134 I HA -0.036 4.134 4.170 -0.001 0.000 0.333 134 I C 1.131 177.137 176.117 -0.186 0.000 1.214 134 I CA 0.939 62.036 61.300 -0.339 0.000 1.465 134 I CB 0.108 37.927 38.000 -0.301 0.000 1.308 134 I HN 0.315 nan 8.210 nan 0.000 0.525 135 A N 8.293 131.075 122.820 -0.063 0.000 2.301 135 A HA 0.772 5.092 4.320 -0.001 0.000 0.312 135 A C -0.483 177.145 177.584 0.073 0.000 1.182 135 A CA -0.561 51.487 52.037 0.017 0.000 0.826 135 A CB 0.743 19.745 19.000 0.003 0.000 1.134 135 A HN 0.685 nan 8.150 nan 0.000 0.501 136 L N 2.045 123.361 121.223 0.155 0.000 2.333 136 L HA 0.500 4.840 4.340 -0.001 0.000 0.280 136 L C 0.115 177.208 176.870 0.371 0.000 1.004 136 L CA -0.400 54.594 54.840 0.257 0.000 0.820 136 L CB 1.826 44.001 42.059 0.193 0.000 1.247 136 L HN 0.768 nan 8.230 nan 0.000 0.416 137 K N 3.093 123.688 120.400 0.324 0.000 2.339 137 K HA 0.332 4.651 4.320 -0.001 0.000 0.264 137 K C -0.797 175.870 176.600 0.112 0.000 0.986 137 K CA -0.542 55.861 56.287 0.193 0.000 0.866 137 K CB 1.493 34.026 32.500 0.055 0.000 1.103 137 K HN 0.673 nan 8.250 nan 0.000 0.441 138 C N 5.176 124.502 119.300 0.043 0.000 2.632 138 C HA 0.090 4.550 4.460 -0.001 0.000 0.415 138 C C 1.850 176.684 174.990 -0.260 0.000 1.332 138 C CA -0.080 58.722 59.018 -0.359 0.000 1.874 138 C CB -0.194 27.431 27.740 -0.192 0.000 2.596 138 C HN 1.130 nan 8.230 nan 0.000 0.590 139 K N 3.285 123.449 120.400 -0.394 0.000 2.147 139 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 139 K C 0.846 177.158 176.600 -0.479 0.000 1.049 139 K CA 2.085 58.117 56.287 -0.425 0.000 0.936 139 K CB -0.141 32.012 32.500 -0.578 0.000 0.722 139 K HN 0.894 nan 8.250 nan 0.000 0.446 140 Y N 0.220 120.421 120.300 -0.166 0.000 2.190 140 Y HA -0.108 4.441 4.550 -0.000 0.000 0.290 140 Y C 2.705 178.560 175.900 -0.075 0.000 1.115 140 Y CA 1.057 59.090 58.100 -0.112 0.000 1.107 140 Y CB -0.593 37.790 38.460 -0.128 0.000 1.033 140 Y HN 0.342 nan 8.280 nan 0.000 0.502 141 C N -0.045 119.312 119.300 0.095 0.000 2.576 141 C HA 0.204 4.664 4.460 -0.001 0.000 0.267 141 C C 0.821 175.828 174.990 0.028 0.000 1.364 141 C CA -0.172 58.888 59.018 0.070 0.000 1.723 141 C CB -1.532 26.272 27.740 0.107 0.000 1.778 141 C HN 0.660 nan 8.230 nan 0.000 0.572 142 E N 0.071 120.264 120.200 -0.011 0.000 2.805 142 E HA -0.189 4.161 4.350 -0.001 0.000 0.266 142 E C -0.313 176.260 176.600 -0.045 0.000 1.092 142 E CA 0.668 57.045 56.400 -0.039 0.000 0.781 142 E CB -0.708 28.967 29.700 -0.042 0.000 1.379 142 E HN 0.688 nan 8.360 nan 0.000 0.433 143 K N 0.882 121.266 120.400 -0.027 0.000 2.087 143 K HA 0.390 4.709 4.320 -0.001 0.000 0.255 143 K C 0.196 176.592 176.600 -0.339 0.000 0.988 143 K CA -0.172 56.000 56.287 -0.193 0.000 0.915 143 K CB 0.911 33.307 32.500 -0.173 0.000 1.043 143 K HN 0.073 nan 8.250 nan 0.000 0.457 144 E N 1.303 121.145 120.200 -0.598 0.000 2.210 144 E HA 0.410 4.760 4.350 -0.001 0.000 0.266 144 E C -1.060 175.145 176.600 -0.658 0.000 0.883 144 E CA -0.526 55.624 56.400 -0.417 0.000 0.761 144 E CB 1.200 30.802 29.700 -0.164 0.000 1.156 144 E HN 0.262 nan 8.360 nan 0.000 0.412 145 F N 0.147 120.163 119.950 0.110 0.000 2.603 145 F HA 0.268 4.795 4.527 -0.000 0.000 0.317 145 F C 0.669 176.512 175.800 0.072 0.000 1.066 145 F CA -1.108 56.944 58.000 0.086 0.000 0.941 145 F CB 1.583 40.642 39.000 0.098 0.000 1.291 145 F HN 0.216 nan 8.300 nan 0.000 0.472 146 S N 0.027 115.875 115.700 0.247 0.000 2.562 146 S HA 0.009 4.479 4.470 -0.001 0.000 0.281 146 S C 1.189 175.941 174.600 0.254 0.000 1.333 146 S CA -0.072 58.242 58.200 0.190 0.000 1.052 146 S CB -0.031 63.271 63.200 0.170 0.000 0.884 146 S HN 0.882 nan 8.310 nan 0.000 0.506 147 H N 2.897 121.986 119.070 0.032 0.000 2.518 147 H HA -0.037 4.519 4.556 -0.000 0.000 0.292 147 H C 1.585 176.898 175.328 -0.025 0.000 1.068 147 H CA 1.472 57.508 56.048 -0.020 0.000 1.275 147 H CB -0.388 29.343 29.762 -0.052 0.000 1.375 147 H HN 0.739 nan 8.280 nan 0.000 0.563 148 N N 0.488 119.271 118.700 0.137 0.000 2.270 148 N HA -0.089 4.651 4.740 -0.001 0.000 0.181 148 N C 1.516 177.012 175.510 -0.024 0.000 1.016 148 N CA 0.974 53.988 53.050 -0.059 0.000 0.870 148 N CB 0.286 38.812 38.487 0.064 0.000 0.979 148 N HN 0.199 nan 8.380 nan 0.000 0.431 149 V N 0.392 120.329 119.914 0.040 0.000 2.446 149 V HA -0.095 4.025 4.120 -0.001 0.000 0.244 149 V C 2.240 178.297 176.094 -0.062 0.000 1.039 149 V CA 0.856 63.163 62.300 0.011 0.000 1.045 149 V CB -0.138 31.733 31.823 0.080 0.000 0.681 149 V HN 0.057 nan 8.190 nan 0.000 0.459 150 V N 0.245 120.116 119.914 -0.072 0.000 2.261 150 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 150 V C 2.323 178.335 176.094 -0.137 0.000 1.047 150 V CA 2.030 64.232 62.300 -0.163 0.000 1.015 150 V CB -0.565 31.124 31.823 -0.222 0.000 0.642 150 V HN 0.432 nan 8.190 nan 0.000 0.446 151 L N 0.106 121.258 121.223 -0.118 0.000 2.275 151 L HA -0.101 4.238 4.340 -0.001 0.000 0.215 151 L C 2.696 179.533 176.870 -0.054 0.000 1.119 151 L CA 1.061 55.854 54.840 -0.078 0.000 0.790 151 L CB -0.840 41.148 42.059 -0.118 0.000 0.919 151 L HN 0.377 nan 8.230 nan 0.000 0.443 152 A N 0.201 122.981 122.820 -0.067 0.000 1.986 152 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 152 A C 0.937 178.495 177.584 -0.043 0.000 1.171 152 A CA 1.587 53.596 52.037 -0.048 0.000 0.640 152 A CB -0.504 18.470 19.000 -0.043 0.000 0.811 152 A HN 0.578 nan 8.150 nan 0.000 0.451 153 N N 0.000 118.667 118.700 -0.055 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 153 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 153 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667