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 1g9z_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.474 175.510 -0.060 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 2 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 T N 0.840 115.323 114.554 -0.118 0.000 2.901 3 T HA 0.157 4.507 4.350 -0.000 0.000 0.301 3 T C -0.185 174.252 174.700 -0.439 0.000 1.012 3 T CA 0.236 62.172 62.100 -0.273 0.000 1.135 3 T CB 0.196 68.856 68.868 -0.347 0.000 0.936 3 T HN 0.125 nan 8.240 nan 0.000 0.539 4 K N 4.432 124.626 120.400 -0.344 0.000 2.240 4 K HA 0.262 4.582 4.320 -0.000 0.000 0.271 4 K C -1.047 175.389 176.600 -0.274 0.000 1.018 4 K CA -0.333 55.808 56.287 -0.244 0.000 0.874 4 K CB 0.692 33.139 32.500 -0.087 0.000 1.098 4 K HN 0.628 nan 8.250 nan 0.000 0.458 5 Y N 1.236 121.610 120.300 0.124 0.000 2.320 5 Y HA 0.151 4.701 4.550 -0.000 0.000 0.324 5 Y C 0.982 176.990 175.900 0.179 0.000 1.190 5 Y CA -0.710 57.494 58.100 0.174 0.000 1.215 5 Y CB 0.600 39.270 38.460 0.350 0.000 1.221 5 Y HN 0.557 nan 8.280 nan 0.000 0.486 6 N N 1.856 120.752 118.700 0.327 0.000 2.454 6 N HA -0.056 4.684 4.740 -0.000 0.000 0.254 6 N C 1.077 176.753 175.510 0.275 0.000 1.228 6 N CA 0.175 53.365 53.050 0.233 0.000 0.900 6 N CB 0.709 39.297 38.487 0.169 0.000 1.089 6 N HN 0.717 nan 8.380 nan 0.000 0.449 7 K N 2.399 122.901 120.400 0.170 0.000 2.057 7 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 7 K C 0.840 177.412 176.600 -0.046 0.000 1.049 7 K CA 1.407 57.750 56.287 0.094 0.000 0.931 7 K CB 0.050 32.587 32.500 0.062 0.000 0.714 7 K HN 0.686 nan 8.250 nan 0.000 0.440 8 E N -0.275 119.936 120.200 0.018 0.000 2.150 8 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 8 E C 1.845 178.493 176.600 0.081 0.000 0.985 8 E CA 0.887 57.289 56.400 0.002 0.000 0.814 8 E CB -0.196 29.524 29.700 0.034 0.000 0.752 8 E HN 0.321 nan 8.360 nan 0.000 0.466 9 F N 1.810 121.768 119.950 0.013 0.000 2.102 9 F HA -0.143 4.384 4.527 0.000 0.000 0.298 9 F C 1.889 177.739 175.800 0.083 0.000 1.105 9 F CA 1.257 59.285 58.000 0.047 0.000 1.239 9 F CB -0.241 38.793 39.000 0.055 0.000 0.991 9 F HN -0.119 nan 8.300 nan 0.000 0.474 10 L N -0.281 120.889 121.223 -0.088 0.000 2.093 10 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 10 L C 2.546 179.302 176.870 -0.190 0.000 1.085 10 L CA 0.992 55.737 54.840 -0.159 0.000 0.755 10 L CB -0.768 41.407 42.059 0.194 0.000 0.904 10 L HN 0.239 nan 8.230 nan 0.000 0.435 11 L N -1.404 119.611 121.223 -0.346 0.000 1.994 11 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 11 L C 2.656 179.454 176.870 -0.120 0.000 1.071 11 L CA 1.570 56.183 54.840 -0.378 0.000 0.745 11 L CB -0.634 41.187 42.059 -0.395 0.000 0.892 11 L HN 0.208 nan 8.230 nan 0.000 0.431 12 Y N 0.174 120.387 120.300 -0.146 0.000 2.145 12 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 12 Y C 2.358 178.244 175.900 -0.023 0.000 1.145 12 Y CA 1.620 59.691 58.100 -0.048 0.000 1.148 12 Y CB -0.206 38.250 38.460 -0.007 0.000 0.981 12 Y HN 0.033 nan 8.280 nan 0.000 0.507 13 L N 0.827 122.040 121.223 -0.018 0.000 2.083 13 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 13 L C 2.476 179.345 176.870 -0.002 0.000 1.083 13 L CA 2.062 56.864 54.840 -0.062 0.000 0.752 13 L CB -1.401 40.446 42.059 -0.354 0.000 0.899 13 L HN 0.319 nan 8.230 nan 0.000 0.433 14 A N -0.611 122.187 122.820 -0.036 0.000 1.908 14 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 14 A C 2.350 179.935 177.584 0.002 0.000 1.181 14 A CA 1.705 53.755 52.037 0.020 0.000 0.627 14 A CB -1.560 17.486 19.000 0.076 0.000 0.818 14 A HN 0.523 nan 8.150 nan 0.000 0.445 15 G N -1.736 107.024 108.800 -0.066 0.000 2.402 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 15 G C 1.479 176.305 174.900 -0.123 0.000 1.162 15 G CA 1.038 46.073 45.100 -0.108 0.000 0.777 15 G HN 0.463 nan 8.290 nan 0.000 0.539 16 F N 0.874 120.661 119.950 -0.271 0.000 2.146 16 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 16 F C 2.741 178.500 175.800 -0.068 0.000 1.096 16 F CA 1.099 58.979 58.000 -0.201 0.000 1.275 16 F CB 0.025 38.928 39.000 -0.162 0.000 1.008 16 F HN 0.001 nan 8.300 nan 0.000 0.480 17 V N 0.045 120.093 119.914 0.223 0.000 2.295 17 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 17 V C 1.978 178.106 176.094 0.056 0.000 1.049 17 V CA 2.172 64.596 62.300 0.207 0.000 1.024 17 V CB -0.635 31.386 31.823 0.328 0.000 0.648 17 V HN 0.255 nan 8.190 nan 0.000 0.447 18 D N 0.365 120.771 120.400 0.010 0.000 2.182 18 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 18 D C 2.070 178.316 176.300 -0.090 0.000 0.986 18 D CA 1.608 55.589 54.000 -0.031 0.000 0.847 18 D CB -0.322 40.455 40.800 -0.039 0.000 0.942 18 D HN 0.499 nan 8.370 nan 0.000 0.467 19 G N -0.145 108.554 108.800 -0.170 0.000 2.439 19 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.212 19 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.212 19 G C 1.091 175.839 174.900 -0.254 0.000 1.199 19 G CA 0.348 45.300 45.100 -0.248 0.000 0.807 19 G HN 0.083 nan 8.290 nan 0.000 0.537 20 D N -0.027 120.178 120.400 -0.325 0.000 2.469 20 D HA 0.232 4.872 4.640 -0.000 0.000 0.213 20 D C 1.205 177.463 176.300 -0.070 0.000 1.135 20 D CA 0.017 53.884 54.000 -0.223 0.000 0.834 20 D CB 0.889 41.487 40.800 -0.337 0.000 1.009 20 D HN 0.265 nan 8.370 nan 0.000 0.507 21 G N -0.321 108.462 108.800 -0.029 0.000 2.535 21 G HA2 0.493 4.453 3.960 -0.000 0.000 0.303 21 G HA3 0.493 4.453 3.960 -0.000 0.000 0.303 21 G C -0.632 174.229 174.900 -0.064 0.000 1.237 21 G CA -0.297 44.781 45.100 -0.037 0.000 0.986 21 G HN 0.019 nan 8.290 nan 0.000 0.494 22 S N -1.252 114.377 115.700 -0.118 0.000 2.566 22 S HA 0.496 4.966 4.470 -0.000 0.000 0.273 22 S C -1.119 173.468 174.600 -0.021 0.000 1.157 22 S CA -0.646 57.519 58.200 -0.059 0.000 0.938 22 S CB 0.902 64.059 63.200 -0.072 0.000 1.087 22 S HN 0.441 nan 8.310 nan 0.000 0.474 23 I N 5.534 126.140 120.570 0.060 0.000 2.359 23 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 23 I C -0.759 175.400 176.117 0.071 0.000 1.018 23 I CA -0.446 60.930 61.300 0.127 0.000 1.173 23 I CB 1.062 39.153 38.000 0.151 0.000 1.326 23 I HN 0.511 nan 8.210 nan 0.000 0.462 24 I N 5.407 126.017 120.570 0.067 0.000 2.493 24 I HA 0.729 4.899 4.170 -0.000 0.000 0.298 24 I C 0.006 176.156 176.117 0.055 0.000 0.998 24 I CA -0.589 60.737 61.300 0.044 0.000 1.137 24 I CB 2.082 40.094 38.000 0.020 0.000 1.310 24 I HN 0.543 nan 8.210 nan 0.000 0.445 25 A N 5.454 128.300 122.820 0.044 0.000 2.374 25 A HA 0.812 5.132 4.320 -0.000 0.000 0.305 25 A C -0.969 176.631 177.584 0.027 0.000 1.053 25 A CA -0.484 51.580 52.037 0.045 0.000 0.726 25 A CB 1.451 20.482 19.000 0.051 0.000 1.229 25 A HN 0.744 nan 8.150 nan 0.000 0.431 26 Q N 0.879 120.693 119.800 0.023 0.000 2.416 26 Q HA 0.599 4.939 4.340 -0.000 0.000 0.281 26 Q C -1.491 174.514 176.000 0.008 0.000 1.067 26 Q CA -0.605 55.206 55.803 0.014 0.000 0.809 26 Q CB 2.858 31.608 28.738 0.019 0.000 1.418 26 Q HN 0.692 nan 8.270 nan 0.000 0.411 27 I N 1.919 122.496 120.570 0.012 0.000 2.390 27 I HA 0.318 4.488 4.170 -0.000 0.000 0.283 27 I C -0.762 175.408 176.117 0.088 0.000 1.016 27 I CA -0.507 60.816 61.300 0.038 0.000 1.151 27 I CB 1.017 39.013 38.000 -0.007 0.000 1.293 27 I HN 0.253 nan 8.210 nan 0.000 0.458 28 K N 7.856 128.287 120.400 0.051 0.000 2.240 28 K HA 0.393 4.713 4.320 -0.000 0.000 0.271 28 K C -2.479 174.088 176.600 -0.056 0.000 1.018 28 K CA -1.707 54.584 56.287 0.005 0.000 0.874 28 K CB 1.141 33.617 32.500 -0.040 0.000 1.098 28 K HN 0.237 nan 8.250 nan 0.000 0.458 29 P HA -0.022 nan 4.420 nan 0.000 0.271 29 P C -1.014 176.166 177.300 -0.200 0.000 1.233 29 P CA 0.031 62.953 63.100 -0.296 0.000 0.764 29 P CB 0.499 32.089 31.700 -0.184 0.000 0.825 30 N N 3.289 121.855 118.700 -0.223 0.000 2.578 30 N HA 0.027 4.766 4.740 -0.000 0.000 0.282 30 N C 0.844 176.383 175.510 0.049 0.000 1.119 30 N CA -0.273 52.757 53.050 -0.033 0.000 0.948 30 N CB 1.413 39.920 38.487 0.035 0.000 1.546 30 N HN 0.130 nan 8.380 nan 0.000 0.525 31 Q N 0.604 120.424 119.800 0.034 0.000 2.291 31 Q HA -0.061 4.279 4.340 -0.000 0.000 0.206 31 Q C 1.449 177.487 176.000 0.064 0.000 0.976 31 Q CA 1.164 56.985 55.803 0.031 0.000 0.875 31 Q CB -0.081 28.661 28.738 0.006 0.000 0.927 31 Q HN 0.737 nan 8.270 nan 0.000 0.450 32 S N -0.995 114.769 115.700 0.107 0.000 2.561 32 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 32 S C 0.344 174.901 174.600 -0.072 0.000 0.977 32 S CA -0.151 58.049 58.200 0.001 0.000 0.926 32 S CB -0.186 62.978 63.200 -0.060 0.000 0.769 32 S HN 0.120 nan 8.310 nan 0.000 0.533 33 Y N 1.890 122.153 120.300 -0.061 0.000 2.335 33 Y HA 0.466 5.016 4.550 -0.000 0.000 0.323 33 Y C 1.514 177.320 175.900 -0.156 0.000 1.224 33 Y CA -1.496 56.554 58.100 -0.083 0.000 1.241 33 Y CB 0.917 39.359 38.460 -0.030 0.000 1.235 33 Y HN -0.079 nan 8.280 nan 0.000 0.492 34 K N 1.082 121.397 120.400 -0.142 0.000 2.020 34 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 34 K C 0.502 176.846 176.600 -0.427 0.000 1.050 34 K CA 1.926 57.975 56.287 -0.397 0.000 0.929 34 K CB -0.199 31.876 32.500 -0.708 0.000 0.714 34 K HN 0.589 nan 8.250 nan 0.000 0.443 35 F N 1.506 121.355 119.950 -0.168 0.000 2.663 35 F HA 0.202 4.729 4.527 -0.000 0.000 0.299 35 F C 0.258 176.071 175.800 0.023 0.000 1.143 35 F CA -0.050 57.812 58.000 -0.229 0.000 1.387 35 F CB 0.426 38.961 39.000 -0.776 0.000 1.019 35 F HN 0.007 nan 8.300 nan 0.000 0.523 36 K N -0.850 119.643 120.400 0.155 0.000 3.349 36 K HA -0.272 4.048 4.320 -0.000 0.000 0.310 36 K C -0.874 175.619 176.600 -0.177 0.000 1.267 36 K CA 0.950 57.273 56.287 0.060 0.000 0.920 36 K CB -2.438 30.093 32.500 0.052 0.000 1.240 36 K HN 0.474 nan 8.250 nan 0.000 0.453 37 H N -0.862 118.229 119.070 0.036 0.000 2.930 37 H HA 0.418 4.974 4.556 -0.000 0.000 0.371 37 H C -0.407 174.798 175.328 -0.204 0.000 1.169 37 H CA -0.697 55.340 56.048 -0.019 0.000 1.157 37 H CB 1.612 31.494 29.762 0.201 0.000 1.789 37 H HN 0.141 nan 8.280 nan 0.000 0.547 38 Q N 2.545 122.135 119.800 -0.350 0.000 2.282 38 Q HA 0.434 4.774 4.340 -0.000 0.000 0.260 38 Q C -1.196 174.793 176.000 -0.019 0.000 0.964 38 Q CA -0.849 54.668 55.803 -0.478 0.000 0.880 38 Q CB 1.087 29.370 28.738 -0.758 0.000 1.286 38 Q HN 0.615 nan 8.270 nan 0.000 0.445 39 L N 3.119 124.407 121.223 0.109 0.000 2.261 39 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 39 L C -0.137 176.780 176.870 0.080 0.000 1.059 39 L CA -0.333 54.555 54.840 0.081 0.000 0.816 39 L CB 1.351 43.467 42.059 0.095 0.000 1.191 39 L HN 0.558 nan 8.230 nan 0.000 0.431 40 S N 5.009 120.741 115.700 0.053 0.000 2.454 40 S HA 0.672 5.142 4.470 -0.000 0.000 0.306 40 S C -0.677 173.964 174.600 0.069 0.000 1.100 40 S CA -0.714 57.525 58.200 0.066 0.000 1.087 40 S CB 0.816 64.045 63.200 0.049 0.000 1.019 40 S HN 0.342 nan 8.310 nan 0.000 0.480 41 L N 4.355 125.631 121.223 0.088 0.000 2.341 41 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 41 L C -0.187 176.742 176.870 0.100 0.000 1.005 41 L CA -0.365 54.533 54.840 0.096 0.000 0.818 41 L CB 1.367 43.496 42.059 0.117 0.000 1.259 41 L HN 0.710 nan 8.230 nan 0.000 0.418 42 T N 2.942 117.554 114.554 0.097 0.000 2.952 42 T HA 0.467 4.817 4.350 -0.000 0.000 0.305 42 T C -1.026 173.757 174.700 0.138 0.000 1.064 42 T CA -0.395 61.757 62.100 0.086 0.000 1.008 42 T CB 1.965 70.845 68.868 0.020 0.000 1.078 42 T HN 0.296 nan 8.240 nan 0.000 0.459 43 F N 4.296 124.260 119.950 0.024 0.000 2.444 43 F HA 0.668 5.195 4.527 -0.000 0.000 0.342 43 F C -0.256 175.552 175.800 0.014 0.000 1.121 43 F CA -0.549 57.494 58.000 0.072 0.000 0.997 43 F CB 1.170 40.272 39.000 0.169 0.000 1.130 43 F HN 0.651 nan 8.300 nan 0.000 0.454 44 Q N 4.147 123.444 119.800 -0.838 0.000 2.456 44 Q HA 0.789 5.129 4.340 -0.000 0.000 0.284 44 Q C -2.359 173.284 176.000 -0.595 0.000 1.061 44 Q CA -1.205 54.222 55.803 -0.627 0.000 0.799 44 Q CB 2.641 31.192 28.738 -0.312 0.000 1.445 44 Q HN 0.473 nan 8.270 nan 0.000 0.411 45 V N 1.389 121.159 119.914 -0.239 0.000 2.525 45 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 45 V C -0.713 175.403 176.094 0.037 0.000 1.034 45 V CA -0.484 61.798 62.300 -0.029 0.000 0.863 45 V CB 1.952 33.856 31.823 0.135 0.000 0.999 45 V HN 0.940 nan 8.190 nan 0.000 0.423 46 T N 4.423 118.999 114.554 0.036 0.000 2.867 46 T HA 0.736 5.086 4.350 -0.000 0.000 0.282 46 T C -0.614 174.118 174.700 0.053 0.000 1.000 46 T CA -0.444 61.669 62.100 0.022 0.000 1.042 46 T CB 1.649 70.507 68.868 -0.017 0.000 0.973 46 T HN 0.668 nan 8.240 nan 0.000 0.465 47 Q N 1.168 120.986 119.800 0.030 0.000 2.527 47 Q HA 0.333 4.673 4.340 -0.000 0.000 0.280 47 Q C -1.183 174.818 176.000 0.001 0.000 0.977 47 Q CA -0.758 55.051 55.803 0.010 0.000 0.837 47 Q CB 1.576 30.309 28.738 -0.009 0.000 1.454 47 Q HN 0.577 nan 8.270 nan 0.000 0.387 48 K N 0.712 121.108 120.400 -0.006 0.000 2.524 48 K HA 0.021 4.341 4.320 -0.000 0.000 0.279 48 K C 0.171 176.784 176.600 0.022 0.000 0.993 48 K CA 0.925 57.217 56.287 0.008 0.000 1.030 48 K CB 0.467 32.974 32.500 0.011 0.000 0.891 48 K HN 0.759 nan 8.250 nan 0.000 0.488 49 T N 3.298 117.872 114.554 0.034 0.000 2.803 49 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 49 T C 1.567 176.313 174.700 0.077 0.000 1.052 49 T CA 1.834 63.964 62.100 0.050 0.000 1.136 49 T CB -0.149 68.748 68.868 0.049 0.000 0.864 49 T HN 0.786 nan 8.240 nan 0.000 0.467 50 Q N 0.933 120.782 119.800 0.081 0.000 2.364 50 Q HA -0.052 4.288 4.340 -0.000 0.000 0.209 50 Q C 1.632 177.750 176.000 0.196 0.000 0.977 50 Q CA 1.117 56.993 55.803 0.122 0.000 0.885 50 Q CB -0.189 28.610 28.738 0.102 0.000 0.941 50 Q HN 0.359 nan 8.270 nan 0.000 0.464 51 R N 0.400 120.973 120.500 0.122 0.000 2.552 51 R HA 0.216 4.556 4.340 -0.000 0.000 0.314 51 R C 1.423 177.639 176.300 -0.140 0.000 1.041 51 R CA -0.198 55.926 56.100 0.041 0.000 1.076 51 R CB 0.197 30.456 30.300 -0.067 0.000 1.290 51 R HN 0.241 nan 8.270 nan 0.000 0.563 52 R N 1.482 122.007 120.500 0.040 0.000 2.159 52 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 52 R C 1.846 178.168 176.300 0.036 0.000 1.131 52 R CA 1.705 57.829 56.100 0.039 0.000 0.982 52 R CB -0.114 30.244 30.300 0.096 0.000 0.868 52 R HN 0.464 nan 8.270 nan 0.000 0.453 53 W N -0.068 121.296 121.300 0.107 0.000 2.325 53 W HA -0.260 4.400 4.660 0.000 0.000 0.299 53 W C 1.444 178.019 176.519 0.094 0.000 1.215 53 W CA 0.461 57.856 57.345 0.084 0.000 1.244 53 W CB -1.304 28.199 29.460 0.071 0.000 1.140 53 W HN 0.064 nan 8.180 nan 0.000 0.523 54 F N 1.881 121.132 119.950 -1.166 0.000 2.134 54 F HA -0.174 4.352 4.527 -0.000 0.000 0.299 54 F C 2.151 177.663 175.800 -0.479 0.000 1.097 54 F CA 1.683 59.014 58.000 -1.116 0.000 1.264 54 F CB -0.634 37.558 39.000 -1.346 0.000 1.001 54 F HN -0.269 nan 8.300 nan 0.000 0.479 55 L N 0.412 121.567 121.223 -0.115 0.000 2.109 55 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 55 L C 2.103 178.935 176.870 -0.064 0.000 1.086 55 L CA 1.536 56.346 54.840 -0.051 0.000 0.760 55 L CB -1.373 40.728 42.059 0.071 0.000 0.910 55 L HN 0.091 nan 8.230 nan 0.000 0.437 56 D N -0.354 120.040 120.400 -0.009 0.000 2.117 56 D HA -0.230 4.409 4.640 -0.000 0.000 0.197 56 D C 2.160 178.444 176.300 -0.026 0.000 0.987 56 D CA 1.098 55.120 54.000 0.037 0.000 0.829 56 D CB 0.018 40.874 40.800 0.092 0.000 0.961 56 D HN 0.291 nan 8.370 nan 0.000 0.460 57 K N 0.662 121.014 120.400 -0.081 0.000 2.147 57 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 57 K C 2.201 178.661 176.600 -0.234 0.000 1.049 57 K CA 0.659 56.869 56.287 -0.128 0.000 0.936 57 K CB -0.136 32.285 32.500 -0.131 0.000 0.722 57 K HN 0.105 nan 8.250 nan 0.000 0.446 58 L N 0.549 121.555 121.223 -0.362 0.000 2.093 58 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 58 L C 2.297 178.934 176.870 -0.388 0.000 1.085 58 L CA 0.728 55.291 54.840 -0.462 0.000 0.755 58 L CB -0.264 41.348 42.059 -0.745 0.000 0.904 58 L HN 0.067 nan 8.230 nan 0.000 0.435 59 V N -0.011 119.789 119.914 -0.189 0.000 2.343 59 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 59 V C 2.147 178.240 176.094 -0.001 0.000 1.051 59 V CA 2.209 64.533 62.300 0.040 0.000 1.036 59 V CB -0.464 31.451 31.823 0.154 0.000 0.654 59 V HN 0.500 nan 8.190 nan 0.000 0.451 60 D N -0.140 120.234 120.400 -0.044 0.000 2.123 60 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 60 D C 2.146 178.395 176.300 -0.085 0.000 0.976 60 D CA 1.400 55.374 54.000 -0.044 0.000 0.831 60 D CB -0.020 40.753 40.800 -0.046 0.000 0.974 60 D HN 0.540 nan 8.370 nan 0.000 0.469 61 E N -0.395 119.705 120.200 -0.166 0.000 2.072 61 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 61 E C 2.224 178.719 176.600 -0.176 0.000 0.982 61 E CA 0.639 56.864 56.400 -0.291 0.000 0.803 61 E CB 0.078 29.477 29.700 -0.502 0.000 0.755 61 E HN 0.417 nan 8.360 nan 0.000 0.453 62 I N -0.421 120.085 120.570 -0.105 0.000 2.617 62 I HA -0.025 4.145 4.170 -0.000 0.000 0.256 62 I C 1.706 177.942 176.117 0.198 0.000 1.167 62 I CA 0.756 62.052 61.300 -0.007 0.000 1.469 62 I CB -0.038 37.790 38.000 -0.287 0.000 1.098 62 I HN 0.309 nan 8.210 nan 0.000 0.436 63 G N 1.204 110.061 108.800 0.094 0.000 2.176 63 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 63 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 63 G C 0.128 175.098 174.900 0.118 0.000 0.979 63 G CA 0.295 45.456 45.100 0.102 0.000 0.641 63 G HN 0.340 nan 8.290 nan 0.000 0.530 64 V N -1.174 118.828 119.914 0.147 0.000 3.206 64 V HA 0.924 5.044 4.120 -0.000 0.000 0.305 64 V C 0.612 176.840 176.094 0.223 0.000 1.257 64 V CA 1.263 63.659 62.300 0.160 0.000 1.057 64 V CB 1.693 33.605 31.823 0.148 0.000 1.075 64 V HN 2.425 nan 8.190 nan 0.000 0.443 65 G N 1.764 110.675 108.800 0.186 0.000 2.685 65 G HA2 0.154 4.114 3.960 -0.000 0.000 0.387 65 G HA3 0.154 4.114 3.960 -0.000 0.000 0.387 65 G C -1.279 173.736 174.900 0.192 0.000 1.324 65 G CA 0.481 45.629 45.100 0.080 0.000 0.878 65 G HN 2.450 nan 8.290 nan 0.000 0.527 66 Y N -4.157 116.059 120.300 -0.140 0.000 2.725 66 Y HA 0.752 5.302 4.550 -0.000 0.000 0.333 66 Y C -0.532 175.335 175.900 -0.055 0.000 1.242 66 Y CA -1.375 56.709 58.100 -0.026 0.000 1.059 66 Y CB 0.933 39.376 38.460 -0.027 0.000 1.306 66 Y HN 0.919 nan 8.280 nan 0.000 0.454 67 V N 2.469 122.478 119.914 0.158 0.000 2.495 67 V HA 0.692 4.812 4.120 -0.000 0.000 0.298 67 V C -0.600 175.588 176.094 0.157 0.000 1.031 67 V CA -0.718 61.628 62.300 0.076 0.000 0.871 67 V CB 1.390 33.287 31.823 0.124 0.000 0.988 67 V HN 0.859 nan 8.190 nan 0.000 0.432 68 R N 2.154 122.701 120.500 0.079 0.000 2.778 68 R HA 0.677 5.017 4.340 -0.000 0.000 0.277 68 R C -0.837 175.504 176.300 0.068 0.000 0.977 68 R CA -0.696 55.479 56.100 0.124 0.000 0.950 68 R CB 1.364 31.754 30.300 0.150 0.000 1.165 68 R HN 0.620 nan 8.270 nan 0.000 0.474 69 D N 1.363 121.803 120.400 0.068 0.000 2.217 69 D HA 0.272 4.911 4.640 -0.000 0.000 0.243 69 D C -0.724 175.599 176.300 0.039 0.000 1.054 69 D CA -0.725 53.304 54.000 0.050 0.000 0.838 69 D CB 1.117 41.948 40.800 0.051 0.000 1.162 69 D HN 0.787 nan 8.370 nan 0.000 0.472 70 R N 2.914 123.431 120.500 0.029 0.000 2.701 70 R HA 0.513 4.853 4.340 -0.000 0.000 0.281 70 R C 0.744 177.056 176.300 0.019 0.000 1.367 70 R CA -0.414 55.699 56.100 0.023 0.000 1.510 70 R CB 0.380 30.690 30.300 0.016 0.000 1.306 70 R HN 0.567 nan 8.270 nan 0.000 0.682 71 G N 1.405 110.219 108.800 0.023 0.000 2.554 71 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.253 71 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.253 71 G C 0.722 175.635 174.900 0.023 0.000 1.172 71 G CA 0.202 45.314 45.100 0.021 0.000 0.950 71 G HN 0.681 nan 8.290 nan 0.000 0.557 72 S N -0.264 115.447 115.700 0.019 0.000 2.607 72 S HA 0.496 4.965 4.470 -0.000 0.000 0.224 72 S C 0.666 175.277 174.600 0.019 0.000 0.969 72 S CA 1.220 59.432 58.200 0.020 0.000 0.927 72 S CB 0.183 63.392 63.200 0.015 0.000 0.772 72 S HN 1.453 nan 8.310 nan 0.000 0.533 73 V N 0.808 120.732 119.914 0.017 0.000 2.876 73 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 73 V C -0.314 175.791 176.094 0.018 0.000 1.085 73 V CA -0.655 61.653 62.300 0.013 0.000 0.945 73 V CB 2.185 34.010 31.823 0.004 0.000 1.017 73 V HN 0.323 nan 8.190 nan 0.000 0.428 74 S N 1.522 117.234 115.700 0.019 0.000 2.634 74 S HA 0.765 5.235 4.470 -0.000 0.000 0.296 74 S C -1.607 173.001 174.600 0.014 0.000 1.104 74 S CA -0.797 57.417 58.200 0.024 0.000 0.920 74 S CB 2.024 65.248 63.200 0.039 0.000 1.111 74 S HN 0.882 nan 8.310 nan 0.000 0.493 75 D N 0.345 120.746 120.400 0.000 0.000 2.934 75 D HA 0.322 4.962 4.640 -0.000 0.000 0.230 75 D C -1.677 174.582 176.300 -0.068 0.000 1.204 75 D CA -0.455 53.526 54.000 -0.033 0.000 0.873 75 D CB 1.141 41.891 40.800 -0.083 0.000 1.645 75 D HN 0.456 nan 8.370 nan 0.000 0.502 76 Y N 3.079 123.294 120.300 -0.141 0.000 2.327 76 Y HA 0.501 5.051 4.550 -0.000 0.000 0.336 76 Y C -1.202 174.531 175.900 -0.278 0.000 1.035 76 Y CA -0.385 57.603 58.100 -0.186 0.000 1.165 76 Y CB 0.486 38.873 38.460 -0.121 0.000 1.181 76 Y HN 0.258 nan 8.280 nan 0.000 0.494 77 I N 8.080 127.905 120.570 -1.242 0.000 2.509 77 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 77 I C -1.438 174.078 176.117 -1.002 0.000 1.020 77 I CA -0.979 59.723 61.300 -0.997 0.000 1.088 77 I CB 1.627 39.108 38.000 -0.866 0.000 1.267 77 I HN 0.582 nan 8.210 nan 0.000 0.430 78 L N 5.121 126.079 121.223 -0.442 0.000 2.446 78 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 78 L C 0.035 176.924 176.870 0.030 0.000 0.975 78 L CA 0.558 55.313 54.840 -0.141 0.000 0.848 78 L CB 1.799 43.908 42.059 0.083 0.000 1.225 78 L HN 0.580 nan 8.230 nan 0.000 0.410 79 S N 1.639 117.372 115.700 0.055 0.000 2.593 79 S HA 0.241 4.711 4.470 -0.000 0.000 0.235 79 S C 0.036 174.709 174.600 0.122 0.000 1.059 79 S CA -0.254 58.006 58.200 0.101 0.000 0.953 79 S CB 0.220 63.480 63.200 0.100 0.000 0.897 79 S HN 0.684 nan 8.310 nan 0.000 0.507 80 E N 2.010 122.284 120.200 0.124 0.000 2.614 80 E HA -0.007 4.343 4.350 -0.000 0.000 0.245 80 E C 0.823 177.504 176.600 0.134 0.000 1.039 80 E CA -0.073 56.400 56.400 0.122 0.000 0.948 80 E CB 0.335 30.106 29.700 0.118 0.000 0.937 80 E HN 0.335 nan 8.360 nan 0.000 0.498 81 I N 3.733 124.381 120.570 0.130 0.000 2.151 81 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 81 I C 2.257 178.470 176.117 0.161 0.000 1.080 81 I CA 1.639 63.026 61.300 0.145 0.000 1.339 81 I CB 0.058 38.135 38.000 0.129 0.000 1.039 81 I HN 0.367 nan 8.210 nan 0.000 0.409 82 K N 1.126 121.604 120.400 0.131 0.000 2.001 82 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 82 K C -0.749 175.955 176.600 0.173 0.000 1.048 82 K CA 1.736 58.099 56.287 0.128 0.000 0.932 82 K CB -1.277 31.275 32.500 0.086 0.000 0.715 82 K HN 0.232 nan 8.250 nan 0.000 0.437 83 P HA -0.094 nan 4.420 nan 0.000 0.221 83 P C 1.074 178.521 177.300 0.244 0.000 1.150 83 P CA 0.680 63.899 63.100 0.197 0.000 0.800 83 P CB 0.067 31.868 31.700 0.167 0.000 0.787 84 L N -0.815 120.540 121.223 0.220 0.000 2.017 84 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 84 L C 2.391 179.397 176.870 0.227 0.000 1.073 84 L CA 1.988 56.968 54.840 0.233 0.000 0.745 84 L CB -1.521 40.660 42.059 0.202 0.000 0.894 84 L HN 0.063 nan 8.230 nan 0.000 0.432 85 H N -0.521 118.629 119.070 0.134 0.000 2.319 85 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 85 H C 2.084 177.469 175.328 0.095 0.000 1.092 85 H CA 2.041 58.146 56.048 0.094 0.000 1.302 85 H CB -0.039 29.770 29.762 0.077 0.000 1.373 85 H HN 0.500 nan 8.280 nan 0.000 0.497 86 N N 0.093 118.971 118.700 0.296 0.000 2.084 86 N HA -0.188 4.551 4.740 -0.000 0.000 0.190 86 N C 1.994 177.647 175.510 0.238 0.000 1.030 86 N CA 1.528 54.728 53.050 0.251 0.000 0.849 86 N CB -0.678 37.956 38.487 0.245 0.000 1.012 86 N HN 0.249 nan 8.380 nan 0.000 0.423 87 F N 1.006 121.036 119.950 0.133 0.000 2.051 87 F HA 0.005 4.532 4.527 -0.000 0.000 0.296 87 F C 1.931 177.672 175.800 -0.098 0.000 1.122 87 F CA 1.328 59.361 58.000 0.055 0.000 1.201 87 F CB -0.609 38.343 39.000 -0.080 0.000 0.978 87 F HN 0.067 nan 8.300 nan 0.000 0.472 88 L N -0.380 120.657 121.223 -0.309 0.000 2.127 88 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 88 L C 2.293 178.939 176.870 -0.374 0.000 1.089 88 L CA 1.692 56.269 54.840 -0.438 0.000 0.757 88 L CB -1.163 40.768 42.059 -0.213 0.000 0.899 88 L HN 0.219 nan 8.230 nan 0.000 0.434 89 T N -0.878 113.503 114.554 -0.288 0.000 2.788 89 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 89 T C 1.866 176.439 174.700 -0.213 0.000 1.044 89 T CA 1.331 63.288 62.100 -0.239 0.000 1.139 89 T CB -0.092 68.686 68.868 -0.149 0.000 0.867 89 T HN 0.435 nan 8.240 nan 0.000 0.454 90 Q N -0.302 119.387 119.800 -0.185 0.000 2.269 90 Q HA 0.167 4.507 4.340 -0.000 0.000 0.201 90 Q C 2.132 177.980 176.000 -0.254 0.000 0.946 90 Q CA 0.462 56.184 55.803 -0.135 0.000 0.877 90 Q CB -0.064 28.724 28.738 0.083 0.000 0.963 90 Q HN 0.317 nan 8.270 nan 0.000 0.472 91 L N 0.788 121.742 121.223 -0.448 0.000 2.102 91 L HA -0.123 4.217 4.340 -0.000 0.000 0.202 91 L C 2.415 179.084 176.870 -0.335 0.000 1.076 91 L CA 1.517 56.096 54.840 -0.434 0.000 0.761 91 L CB -0.483 41.085 42.059 -0.818 0.000 0.921 91 L HN 0.129 nan 8.230 nan 0.000 0.444 92 Q N 0.587 120.178 119.800 -0.349 0.000 2.182 92 Q HA -0.218 4.122 4.340 -0.000 0.000 0.213 92 Q C -0.767 175.053 176.000 -0.300 0.000 1.000 92 Q CA 2.776 58.415 55.803 -0.273 0.000 0.889 92 Q CB -1.590 27.000 28.738 -0.248 0.000 0.932 92 Q HN 0.412 nan 8.270 nan 0.000 0.415 93 P HA -0.088 nan 4.420 nan 0.000 0.230 93 P C 0.472 177.468 177.300 -0.508 0.000 1.158 93 P CA 0.928 63.699 63.100 -0.549 0.000 0.769 93 P CB -0.303 30.956 31.700 -0.735 0.000 0.807 94 F N -1.069 118.829 119.950 -0.086 0.000 2.704 94 F HA 0.262 4.789 4.527 -0.000 0.000 0.304 94 F C 1.405 177.163 175.800 -0.071 0.000 1.094 94 F CA -0.678 57.279 58.000 -0.071 0.000 1.275 94 F CB -0.658 38.297 39.000 -0.075 0.000 1.073 94 F HN -0.259 nan 8.300 nan 0.000 0.586 95 L N 0.842 122.084 121.223 0.031 0.000 2.417 95 L HA 0.189 4.529 4.340 -0.000 0.000 0.268 95 L C 1.206 178.076 176.870 -0.001 0.000 1.158 95 L CA 0.148 54.993 54.840 0.009 0.000 0.819 95 L CB 1.070 43.114 42.059 -0.025 0.000 1.112 95 L HN 0.064 nan 8.230 nan 0.000 0.458 96 K N 1.966 122.365 120.400 -0.002 0.000 2.424 96 K HA 0.233 4.553 4.320 -0.000 0.000 0.198 96 K C 1.372 177.961 176.600 -0.018 0.000 1.190 96 K CA 0.233 56.514 56.287 -0.010 0.000 0.935 96 K CB 0.529 33.025 32.500 -0.008 0.000 1.087 96 K HN 0.488 nan 8.250 nan 0.000 0.524 97 L N 0.487 121.700 121.223 -0.017 0.000 2.470 97 L HA 0.130 4.470 4.340 -0.000 0.000 0.219 97 L C 0.984 177.846 176.870 -0.015 0.000 1.071 97 L CA 0.693 55.521 54.840 -0.020 0.000 0.850 97 L CB 0.226 42.270 42.059 -0.026 0.000 1.040 97 L HN -0.032 nan 8.230 nan 0.000 0.475 98 K N -0.435 119.960 120.400 -0.007 0.000 2.564 98 K HA 0.109 4.429 4.320 -0.000 0.000 0.205 98 K C 1.231 177.824 176.600 -0.012 0.000 1.053 98 K CA -0.133 56.155 56.287 0.001 0.000 1.072 98 K CB 0.789 33.307 32.500 0.030 0.000 0.822 98 K HN 0.080 nan 8.250 nan 0.000 0.497 99 Q N 1.810 121.592 119.800 -0.030 0.000 2.124 99 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 99 Q C 1.311 177.275 176.000 -0.061 0.000 0.977 99 Q CA 1.573 57.343 55.803 -0.055 0.000 0.850 99 Q CB 0.264 28.965 28.738 -0.063 0.000 0.901 99 Q HN 0.211 nan 8.270 nan 0.000 0.429 100 K N -0.124 120.246 120.400 -0.050 0.000 2.057 100 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 100 K C 2.175 178.745 176.600 -0.050 0.000 1.050 100 K CA 1.551 57.804 56.287 -0.057 0.000 0.935 100 K CB 0.004 32.475 32.500 -0.048 0.000 0.715 100 K HN 0.163 nan 8.250 nan 0.000 0.439 101 Q N 0.470 120.254 119.800 -0.027 0.000 2.096 101 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 101 Q C 2.067 178.062 176.000 -0.008 0.000 0.982 101 Q CA 1.916 57.715 55.803 -0.007 0.000 0.850 101 Q CB -0.338 28.409 28.738 0.016 0.000 0.901 101 Q HN 0.363 nan 8.270 nan 0.000 0.422 102 A N 0.819 123.628 122.820 -0.019 0.000 1.877 102 A HA -0.263 4.056 4.320 -0.000 0.000 0.216 102 A C 1.767 179.305 177.584 -0.076 0.000 1.186 102 A CA 1.915 53.928 52.037 -0.039 0.000 0.620 102 A CB -0.868 18.087 19.000 -0.075 0.000 0.822 102 A HN 0.500 nan 8.150 nan 0.000 0.443 103 N N -0.331 118.312 118.700 -0.095 0.000 2.223 103 N HA -0.061 4.679 4.740 -0.000 0.000 0.185 103 N C 1.582 177.021 175.510 -0.119 0.000 1.016 103 N CA 1.101 54.081 53.050 -0.117 0.000 0.863 103 N CB -0.250 38.164 38.487 -0.122 0.000 0.983 103 N HN 0.444 nan 8.380 nan 0.000 0.429 104 L N 0.154 121.315 121.223 -0.103 0.000 2.109 104 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 104 L C 2.081 178.927 176.870 -0.040 0.000 1.086 104 L CA 0.582 55.352 54.840 -0.116 0.000 0.760 104 L CB -0.229 41.787 42.059 -0.072 0.000 0.910 104 L HN 0.077 nan 8.230 nan 0.000 0.437 105 V N -0.215 119.696 119.914 -0.006 0.000 2.358 105 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 105 V C 2.369 178.489 176.094 0.043 0.000 1.047 105 V CA 1.348 63.673 62.300 0.042 0.000 1.035 105 V CB -0.308 31.547 31.823 0.053 0.000 0.658 105 V HN 0.253 nan 8.190 nan 0.000 0.452 106 L N 0.073 121.282 121.223 -0.025 0.000 2.131 106 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 106 L C 2.338 179.254 176.870 0.077 0.000 1.092 106 L CA 1.868 56.689 54.840 -0.033 0.000 0.759 106 L CB -0.986 40.956 42.059 -0.194 0.000 0.903 106 L HN 0.329 nan 8.230 nan 0.000 0.435 107 K N -0.055 120.344 120.400 -0.000 0.000 2.062 107 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 107 K C 2.161 178.826 176.600 0.108 0.000 1.051 107 K CA 1.166 57.440 56.287 -0.020 0.000 0.941 107 K CB -0.073 32.286 32.500 -0.236 0.000 0.719 107 K HN 0.216 nan 8.250 nan 0.000 0.440 108 I N 1.124 121.789 120.570 0.159 0.000 2.179 108 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 108 I C 2.284 178.520 176.117 0.198 0.000 1.088 108 I CA 1.184 62.645 61.300 0.269 0.000 1.357 108 I CB -0.221 37.913 38.000 0.223 0.000 1.051 108 I HN 0.195 nan 8.210 nan 0.000 0.409 109 I N 0.735 121.413 120.570 0.180 0.000 2.208 109 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 109 I C 2.344 178.553 176.117 0.153 0.000 1.097 109 I CA 1.672 63.083 61.300 0.184 0.000 1.363 109 I CB -0.426 37.732 38.000 0.263 0.000 1.051 109 I HN 0.287 nan 8.210 nan 0.000 0.413 110 E N 0.120 120.415 120.200 0.158 0.000 2.204 110 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 110 E C 1.599 178.264 176.600 0.108 0.000 0.989 110 E CA 0.676 57.137 56.400 0.103 0.000 0.824 110 E CB 0.048 29.814 29.700 0.111 0.000 0.756 110 E HN 0.468 nan 8.360 nan 0.000 0.477 111 Q N -0.080 119.810 119.800 0.150 0.000 2.247 111 Q HA 0.147 4.487 4.340 -0.000 0.000 0.204 111 Q C 1.894 177.979 176.000 0.141 0.000 0.872 111 Q CA 0.030 55.927 55.803 0.156 0.000 0.951 111 Q CB 0.543 29.420 28.738 0.231 0.000 1.099 111 Q HN 0.362 nan 8.270 nan 0.000 0.501 112 L N 1.731 123.036 121.223 0.138 0.000 2.046 112 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 112 L C -0.376 176.583 176.870 0.148 0.000 1.077 112 L CA 1.482 56.410 54.840 0.148 0.000 0.747 112 L CB -1.656 40.490 42.059 0.145 0.000 0.896 112 L HN 0.145 nan 8.230 nan 0.000 0.432 113 P HA -0.154 nan 4.420 nan 0.000 0.217 113 P C 1.602 178.967 177.300 0.109 0.000 1.150 113 P CA 1.909 65.070 63.100 0.102 0.000 0.832 113 P CB -0.000 31.744 31.700 0.073 0.000 0.787 114 S N -0.529 115.236 115.700 0.107 0.000 2.489 114 S HA 0.156 4.626 4.470 -0.000 0.000 0.228 114 S C 2.131 176.809 174.600 0.130 0.000 0.995 114 S CA 0.601 58.864 58.200 0.103 0.000 0.934 114 S CB -0.993 62.260 63.200 0.088 0.000 0.771 114 S HN 0.129 nan 8.310 nan 0.000 0.522 115 A N 1.268 124.184 122.820 0.160 0.000 2.123 115 A HA 0.290 4.610 4.320 -0.000 0.000 0.214 115 A C 2.004 179.805 177.584 0.361 0.000 1.152 115 A CA 0.731 52.899 52.037 0.218 0.000 0.728 115 A CB -0.400 18.716 19.000 0.193 0.000 0.814 115 A HN 0.384 nan 8.150 nan 0.000 0.464 116 K N -0.122 120.453 120.400 0.292 0.000 2.555 116 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 116 K C 1.110 177.868 176.600 0.264 0.000 1.032 116 K CA 0.847 57.303 56.287 0.283 0.000 1.004 116 K CB 0.029 32.627 32.500 0.163 0.000 0.804 116 K HN 0.568 nan 8.250 nan 0.000 0.496 117 E N -1.101 119.257 120.200 0.263 0.000 2.933 117 E HA 0.163 4.513 4.350 -0.000 0.000 0.301 117 E C -0.410 176.363 176.600 0.288 0.000 0.836 117 E CA -0.017 56.515 56.400 0.220 0.000 1.213 117 E CB -0.244 29.533 29.700 0.128 0.000 2.349 117 E HN -0.072 nan 8.360 nan 0.000 0.558 118 S N 2.356 118.153 115.700 0.161 0.000 2.811 118 S HA -0.028 4.441 4.470 -0.000 0.000 0.325 118 S C -1.933 172.671 174.600 0.007 0.000 1.224 118 S CA -0.853 57.403 58.200 0.092 0.000 1.125 118 S CB 0.168 63.394 63.200 0.044 0.000 0.867 118 S HN -0.009 nan 8.310 nan 0.000 0.512 119 P HA -0.040 nan 4.420 nan 0.000 0.221 119 P C 0.228 177.347 177.300 -0.301 0.000 1.145 119 P CA 0.986 63.808 63.100 -0.464 0.000 0.795 119 P CB 0.119 31.713 31.700 -0.178 0.000 0.775 120 D N -1.705 118.608 120.400 -0.143 0.000 2.333 120 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 120 D C 1.781 178.004 176.300 -0.130 0.000 0.984 120 D CA 0.674 54.601 54.000 -0.122 0.000 0.873 120 D CB -0.140 40.615 40.800 -0.075 0.000 0.935 120 D HN 0.010 nan 8.370 nan 0.000 0.521 121 K N -0.283 120.060 120.400 -0.096 0.000 2.262 121 K HA 0.041 4.361 4.320 -0.000 0.000 0.200 121 K C 1.373 177.899 176.600 -0.124 0.000 1.049 121 K CA 0.432 56.666 56.287 -0.087 0.000 0.979 121 K CB -0.326 32.172 32.500 -0.003 0.000 0.773 121 K HN 0.056 nan 8.250 nan 0.000 0.474 122 F N 0.630 120.403 119.950 -0.295 0.000 2.163 122 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 122 F C 1.452 177.052 175.800 -0.333 0.000 1.094 122 F CA 1.174 58.982 58.000 -0.319 0.000 1.290 122 F CB 0.000 38.657 39.000 -0.572 0.000 1.017 122 F HN -0.050 nan 8.300 nan 0.000 0.483 123 L N -0.073 120.993 121.223 -0.262 0.000 2.141 123 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 123 L C 2.413 179.029 176.870 -0.423 0.000 1.094 123 L CA 1.571 56.222 54.840 -0.316 0.000 0.763 123 L CB -0.608 41.327 42.059 -0.207 0.000 0.908 123 L HN 0.230 nan 8.230 nan 0.000 0.437 124 E N -0.143 119.781 120.200 -0.461 0.000 2.208 124 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 124 E C 2.091 177.967 176.600 -1.206 0.000 0.988 124 E CA 0.861 56.846 56.400 -0.692 0.000 0.828 124 E CB 0.315 29.688 29.700 -0.546 0.000 0.763 124 E HN 0.289 nan 8.360 nan 0.000 0.478 125 V N 0.225 119.581 119.914 -0.930 0.000 2.488 125 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 125 V C 2.299 177.997 176.094 -0.660 0.000 1.046 125 V CA 1.123 62.849 62.300 -0.956 0.000 1.053 125 V CB -0.245 31.277 31.823 -0.502 0.000 0.679 125 V HN 0.471 nan 8.190 nan 0.000 0.458 126 C N 0.235 119.162 119.300 -0.622 0.000 2.430 126 C HA -0.093 4.367 4.460 -0.000 0.000 0.288 126 C C 2.792 177.605 174.990 -0.295 0.000 1.448 126 C CA 1.435 60.185 59.018 -0.447 0.000 1.784 126 C CB -1.488 25.968 27.740 -0.473 0.000 1.776 126 C HN 0.622 nan 8.230 nan 0.000 0.547 127 T N -0.658 113.665 114.554 -0.384 0.000 2.894 127 T HA -0.109 4.241 4.350 -0.000 0.000 0.258 127 T C 1.583 176.346 174.700 0.105 0.000 1.043 127 T CA 0.961 62.938 62.100 -0.203 0.000 1.141 127 T CB -0.191 68.467 68.868 -0.350 0.000 0.873 127 T HN 0.731 nan 8.240 nan 0.000 0.449 128 W N 1.106 122.357 121.300 -0.082 0.000 2.350 128 W HA -0.117 4.543 4.660 -0.000 0.000 0.289 128 W C 2.214 178.699 176.519 -0.057 0.000 1.215 128 W CA -0.237 57.072 57.345 -0.060 0.000 1.236 128 W CB -0.487 28.940 29.460 -0.055 0.000 1.130 128 W HN 0.050 nan 8.180 nan 0.000 0.541 129 V N 0.393 120.394 119.914 0.146 0.000 2.515 129 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 129 V C 1.824 177.940 176.094 0.036 0.000 1.058 129 V CA 1.827 64.160 62.300 0.055 0.000 1.064 129 V CB -0.796 31.011 31.823 -0.027 0.000 0.675 129 V HN 0.120 nan 8.190 nan 0.000 0.461 130 D N -0.105 120.311 120.400 0.026 0.000 2.117 130 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 130 D C 2.318 178.640 176.300 0.038 0.000 0.987 130 D CA 1.249 55.259 54.000 0.017 0.000 0.829 130 D CB -0.119 40.683 40.800 0.004 0.000 0.961 130 D HN 0.528 nan 8.370 nan 0.000 0.460 131 Q N 0.190 120.034 119.800 0.073 0.000 2.084 131 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 131 Q C 2.522 178.544 176.000 0.036 0.000 0.978 131 Q CA 0.768 56.607 55.803 0.060 0.000 0.844 131 Q CB 0.020 28.808 28.738 0.083 0.000 0.898 131 Q HN 0.355 nan 8.270 nan 0.000 0.426 132 I N 0.585 121.182 120.570 0.045 0.000 2.179 132 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 132 I C 2.444 178.573 176.117 0.020 0.000 1.088 132 I CA 0.988 62.306 61.300 0.030 0.000 1.357 132 I CB -0.449 37.575 38.000 0.041 0.000 1.051 132 I HN 0.154 nan 8.210 nan 0.000 0.409 133 A N 0.743 123.574 122.820 0.020 0.000 1.978 133 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 133 A C 2.511 180.098 177.584 0.006 0.000 1.170 133 A CA 1.862 53.906 52.037 0.011 0.000 0.636 133 A CB -0.752 18.253 19.000 0.008 0.000 0.810 133 A HN 0.457 nan 8.150 nan 0.000 0.448 134 A N -0.442 122.383 122.820 0.008 0.000 1.969 134 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 134 A C 2.082 179.666 177.584 0.000 0.000 1.169 134 A CA 1.359 53.399 52.037 0.004 0.000 0.635 134 A CB -0.471 18.534 19.000 0.007 0.000 0.810 134 A HN 0.475 nan 8.150 nan 0.000 0.445 135 L N -0.301 120.922 121.223 0.001 0.000 2.240 135 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 135 L C 0.524 177.390 176.870 -0.006 0.000 1.106 135 L CA 0.030 54.867 54.840 -0.004 0.000 0.793 135 L CB -0.467 41.589 42.059 -0.006 0.000 0.927 135 L HN 0.308 nan 8.230 nan 0.000 0.446 136 N N -0.093 118.605 118.700 -0.003 0.000 2.413 136 N HA 0.057 4.797 4.740 -0.000 0.000 0.266 136 N C -0.283 175.222 175.510 -0.009 0.000 1.238 136 N CA -0.262 52.785 53.050 -0.006 0.000 0.972 136 N CB 0.394 38.880 38.487 -0.002 0.000 1.210 136 N HN -0.087 nan 8.380 nan 0.000 0.547 137 D N -0.093 120.299 120.400 -0.013 0.000 2.845 137 D HA -0.013 4.627 4.640 -0.000 0.000 0.235 137 D C -0.087 176.205 176.300 -0.012 0.000 1.158 137 D CA 0.217 54.208 54.000 -0.015 0.000 0.990 137 D CB -0.497 40.291 40.800 -0.020 0.000 1.094 137 D HN 0.191 nan 8.370 nan 0.000 0.486 138 S N 0.631 116.326 115.700 -0.009 0.000 2.510 138 S HA 0.090 4.560 4.470 -0.000 0.000 0.279 138 S C 1.051 175.647 174.600 -0.007 0.000 1.284 138 S CA 0.048 58.244 58.200 -0.007 0.000 1.059 138 S CB 0.611 63.809 63.200 -0.003 0.000 0.901 138 S HN 0.226 nan 8.310 nan 0.000 0.491 139 K N 2.010 122.406 120.400 -0.007 0.000 2.529 139 K HA 0.093 4.413 4.320 -0.000 0.000 0.215 139 K C 0.734 177.332 176.600 -0.004 0.000 1.286 139 K CA 0.355 56.639 56.287 -0.006 0.000 0.997 139 K CB 0.810 33.305 32.500 -0.008 0.000 1.063 139 K HN 0.711 nan 8.250 nan 0.000 0.590 140 T N -1.572 112.980 114.554 -0.003 0.000 3.337 140 T HA 0.229 4.579 4.350 -0.000 0.000 0.299 140 T C 0.079 174.780 174.700 0.002 0.000 0.998 140 T CA -0.549 61.550 62.100 -0.001 0.000 0.948 140 T CB 0.159 69.027 68.868 -0.001 0.000 1.170 140 T HN -0.066 nan 8.240 nan 0.000 0.508 141 R N 1.394 121.895 120.500 0.001 0.000 2.522 141 R HA 0.237 4.577 4.340 -0.000 0.000 0.284 141 R C 0.613 176.916 176.300 0.006 0.000 1.032 141 R CA -0.018 56.084 56.100 0.004 0.000 1.049 141 R CB 0.465 30.766 30.300 0.002 0.000 0.956 141 R HN 0.054 nan 8.270 nan 0.000 0.422 142 K N 1.696 122.102 120.400 0.010 0.000 2.362 142 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 142 K C 0.074 176.686 176.600 0.020 0.000 1.198 142 K CA 0.686 56.981 56.287 0.014 0.000 0.908 142 K CB 0.258 32.768 32.500 0.016 0.000 1.236 142 K HN 0.486 nan 8.250 nan 0.000 0.487 143 T N 2.369 116.939 114.554 0.028 0.000 2.727 143 T HA 0.237 4.587 4.350 -0.000 0.000 0.298 143 T C -0.000 174.708 174.700 0.013 0.000 0.942 143 T CA 0.188 62.312 62.100 0.041 0.000 0.997 143 T CB 1.250 70.167 68.868 0.082 0.000 0.917 143 T HN 0.058 nan 8.240 nan 0.000 0.487 144 T N 0.758 115.307 114.554 -0.008 0.000 2.883 144 T HA 0.403 4.753 4.350 -0.000 0.000 0.284 144 T C 1.811 176.464 174.700 -0.079 0.000 1.041 144 T CA -0.163 61.914 62.100 -0.038 0.000 1.007 144 T CB 1.084 69.934 68.868 -0.030 0.000 1.220 144 T HN 0.481 nan 8.240 nan 0.000 0.552 145 S N 0.843 116.480 115.700 -0.105 0.000 2.383 145 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 145 S C 1.746 176.277 174.600 -0.116 0.000 1.030 145 S CA 1.843 59.955 58.200 -0.148 0.000 1.002 145 S CB -0.696 62.408 63.200 -0.161 0.000 0.829 145 S HN 0.769 nan 8.310 nan 0.000 0.467 146 E N 1.572 121.726 120.200 -0.077 0.000 2.160 146 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 146 E C 1.942 178.515 176.600 -0.046 0.000 0.991 146 E CA 1.924 58.291 56.400 -0.054 0.000 0.810 146 E CB -0.999 28.680 29.700 -0.035 0.000 0.742 146 E HN 0.661 nan 8.360 nan 0.000 0.466 147 T N -0.522 114.005 114.554 -0.045 0.000 2.737 147 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 147 T C 1.846 176.513 174.700 -0.056 0.000 1.038 147 T CA 1.314 63.405 62.100 -0.016 0.000 1.144 147 T CB -0.318 68.563 68.868 0.021 0.000 0.866 147 T HN 0.030 nan 8.240 nan 0.000 0.434 148 V N 1.576 121.378 119.914 -0.186 0.000 2.688 148 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 148 V C 2.276 178.298 176.094 -0.119 0.000 1.084 148 V CA 1.257 63.368 62.300 -0.314 0.000 1.103 148 V CB -0.747 30.879 31.823 -0.328 0.000 0.688 148 V HN 0.344 nan 8.190 nan 0.000 0.480 149 R N 0.525 120.975 120.500 -0.082 0.000 2.395 149 R HA -0.012 4.328 4.340 -0.000 0.000 0.203 149 R C 1.604 177.895 176.300 -0.015 0.000 1.076 149 R CA 0.678 56.748 56.100 -0.050 0.000 1.059 149 R CB -0.264 30.007 30.300 -0.047 0.000 0.860 149 R HN 0.520 nan 8.270 nan 0.000 0.476 150 A N -0.202 122.623 122.820 0.008 0.000 2.327 150 A HA 0.099 4.418 4.320 -0.000 0.000 0.228 150 A C 1.347 178.967 177.584 0.061 0.000 1.275 150 A CA -0.048 52.015 52.037 0.044 0.000 0.875 150 A CB 0.322 19.369 19.000 0.079 0.000 0.925 150 A HN 0.195 nan 8.150 nan 0.000 0.493 151 V N 0.128 120.067 119.914 0.042 0.000 3.380 151 V HA 0.004 4.124 4.120 -0.000 0.000 0.268 151 V C 0.795 176.915 176.094 0.043 0.000 1.168 151 V CA 0.544 62.879 62.300 0.059 0.000 1.156 151 V CB -0.774 31.059 31.823 0.017 0.000 0.785 151 V HN 0.562 nan 8.190 nan 0.000 0.487 152 L N 1.861 123.100 121.223 0.026 0.000 2.456 152 L HA 0.284 4.624 4.340 -0.000 0.000 0.277 152 L C -0.137 176.749 176.870 0.027 0.000 1.124 152 L CA 0.416 55.268 54.840 0.020 0.000 0.880 152 L CB -0.147 41.918 42.059 0.010 0.000 1.192 152 L HN 0.244 nan 8.230 nan 0.000 0.463 153 D N 0.000 120.417 120.400 0.028 0.000 6.856 153 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 153 D CA 0.000 54.016 54.000 0.027 0.000 0.868 153 D CB 0.000 40.820 40.800 0.033 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683