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 1bp7_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 0.000 175.482 175.510 -0.047 0.000 1.280 2 N CA 0.000 53.055 53.050 0.009 0.000 0.885 2 N CB 0.000 38.501 38.487 0.024 0.000 1.341 3 T N 1.275 115.770 114.554 -0.098 0.000 2.851 3 T HA 0.280 4.630 4.350 0.000 0.000 0.298 3 T C 0.001 174.470 174.700 -0.384 0.000 0.977 3 T CA 0.244 62.207 62.100 -0.228 0.000 1.126 3 T CB 0.634 69.335 68.868 -0.277 0.000 0.916 3 T HN 0.327 nan 8.240 nan 0.000 0.529 4 K N 3.492 123.706 120.400 -0.311 0.000 2.156 4 K HA 0.452 4.772 4.320 0.000 0.000 0.271 4 K C -0.975 175.444 176.600 -0.302 0.000 0.995 4 K CA -0.579 55.565 56.287 -0.238 0.000 0.890 4 K CB 0.969 33.425 32.500 -0.073 0.000 1.073 4 K HN 0.582 nan 8.250 nan 0.000 0.454 5 Y N 0.768 121.139 120.300 0.118 0.000 2.453 5 Y HA 0.218 4.768 4.550 0.000 0.000 0.326 5 Y C 0.615 176.617 175.900 0.171 0.000 1.186 5 Y CA -0.969 57.223 58.100 0.153 0.000 1.200 5 Y CB 0.904 39.566 38.460 0.337 0.000 1.247 5 Y HN 0.572 nan 8.280 nan 0.000 0.482 6 N N 0.883 119.788 118.700 0.341 0.000 2.415 6 N HA 0.003 4.743 4.740 0.000 0.000 0.248 6 N C 1.047 176.723 175.510 0.277 0.000 1.271 6 N CA -0.004 53.195 53.050 0.248 0.000 0.913 6 N CB 0.661 39.265 38.487 0.195 0.000 1.129 6 N HN 0.592 nan 8.380 nan 0.000 0.444 7 K N 1.297 121.789 120.400 0.153 0.000 2.186 7 K HA -0.026 4.294 4.320 0.000 0.000 0.202 7 K C 0.584 177.129 176.600 -0.090 0.000 1.052 7 K CA 1.048 57.359 56.287 0.041 0.000 0.965 7 K CB 0.155 32.676 32.500 0.034 0.000 0.746 7 K HN 0.632 nan 8.250 nan 0.000 0.457 8 E N -0.304 119.899 120.200 0.005 0.000 2.208 8 E HA -0.154 4.196 4.350 0.000 0.000 0.193 8 E C 1.777 178.409 176.600 0.053 0.000 0.988 8 E CA 0.640 57.035 56.400 -0.008 0.000 0.828 8 E CB -0.144 29.573 29.700 0.028 0.000 0.763 8 E HN 0.236 nan 8.360 nan 0.000 0.478 9 F N 1.701 121.651 119.950 0.000 0.000 2.128 9 F HA -0.069 4.458 4.527 0.000 0.000 0.295 9 F C 1.943 177.786 175.800 0.071 0.000 1.100 9 F CA 1.032 59.057 58.000 0.041 0.000 1.260 9 F CB -0.180 38.859 39.000 0.066 0.000 1.009 9 F HN -0.139 nan 8.300 nan 0.000 0.476 10 L N -0.245 120.916 121.223 -0.102 0.000 2.093 10 L HA -0.201 4.139 4.340 0.000 0.000 0.208 10 L C 2.526 179.242 176.870 -0.257 0.000 1.085 10 L CA 0.958 55.687 54.840 -0.185 0.000 0.755 10 L CB -0.756 41.391 42.059 0.147 0.000 0.904 10 L HN 0.231 nan 8.230 nan 0.000 0.435 11 L N -1.395 119.582 121.223 -0.410 0.000 1.989 11 L HA -0.292 4.048 4.340 0.000 0.000 0.211 11 L C 2.627 179.411 176.870 -0.144 0.000 1.071 11 L CA 1.643 56.241 54.840 -0.404 0.000 0.749 11 L CB -0.594 41.225 42.059 -0.400 0.000 0.890 11 L HN 0.205 nan 8.230 nan 0.000 0.431 12 Y N 0.126 120.313 120.300 -0.189 0.000 2.049 12 Y HA -0.352 4.198 4.550 0.000 0.000 0.277 12 Y C 2.442 178.298 175.900 -0.073 0.000 1.143 12 Y CA 1.805 59.845 58.100 -0.101 0.000 1.115 12 Y CB -0.472 37.938 38.460 -0.083 0.000 0.975 12 Y HN 0.008 nan 8.280 nan 0.000 0.487 13 L N 1.065 122.275 121.223 -0.022 0.000 2.064 13 L HA -0.293 4.047 4.340 0.000 0.000 0.216 13 L C 2.512 179.373 176.870 -0.015 0.000 1.077 13 L CA 2.250 57.060 54.840 -0.050 0.000 0.766 13 L CB -1.558 40.313 42.059 -0.313 0.000 0.890 13 L HN 0.435 nan 8.230 nan 0.000 0.435 14 A N -0.918 121.864 122.820 -0.063 0.000 1.917 14 A HA -0.174 4.146 4.320 0.000 0.000 0.219 14 A C 2.357 179.923 177.584 -0.031 0.000 1.182 14 A CA 1.929 53.959 52.037 -0.012 0.000 0.633 14 A CB -1.538 17.490 19.000 0.047 0.000 0.819 14 A HN 0.550 nan 8.150 nan 0.000 0.448 15 G N -2.117 106.627 108.800 -0.093 0.000 2.403 15 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 15 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 15 G C 1.403 176.227 174.900 -0.127 0.000 1.154 15 G CA 0.992 46.021 45.100 -0.118 0.000 0.784 15 G HN 0.462 nan 8.290 nan 0.000 0.538 16 F N 0.888 120.653 119.950 -0.309 0.000 2.325 16 F HA 0.077 4.604 4.527 0.000 0.000 0.299 16 F C 2.527 178.270 175.800 -0.095 0.000 1.090 16 F CA 0.601 58.459 58.000 -0.237 0.000 1.392 16 F CB 0.117 38.977 39.000 -0.234 0.000 1.053 16 F HN -0.005 nan 8.300 nan 0.000 0.521 17 V N -0.098 119.820 119.914 0.007 0.000 2.379 17 V HA -0.239 3.881 4.120 0.000 0.000 0.245 17 V C 1.958 177.996 176.094 -0.093 0.000 1.044 17 V CA 2.059 64.368 62.300 0.014 0.000 1.036 17 V CB -0.538 31.410 31.823 0.208 0.000 0.664 17 V HN 0.175 nan 8.190 nan 0.000 0.453 18 D N 0.303 120.653 120.400 -0.083 0.000 2.218 18 D HA -0.084 4.556 4.640 0.000 0.000 0.204 18 D C 1.940 178.146 176.300 -0.157 0.000 0.976 18 D CA 1.394 55.338 54.000 -0.093 0.000 0.853 18 D CB -0.254 40.504 40.800 -0.072 0.000 0.939 18 D HN 0.480 nan 8.370 nan 0.000 0.481 19 G N 0.419 109.071 108.800 -0.247 0.000 2.654 19 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 19 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 19 G C 1.014 175.679 174.900 -0.392 0.000 1.310 19 G CA 0.413 45.313 45.100 -0.333 0.000 0.866 19 G HN 0.071 nan 8.290 nan 0.000 0.558 20 D N 0.436 120.453 120.400 -0.638 0.000 2.369 20 D HA 0.214 4.854 4.640 0.000 0.000 0.211 20 D C 1.432 177.513 176.300 -0.365 0.000 1.077 20 D CA 0.118 53.812 54.000 -0.510 0.000 0.842 20 D CB 0.351 40.770 40.800 -0.634 0.000 0.947 20 D HN 0.278 nan 8.370 nan 0.000 0.509 21 G N 0.010 108.612 108.800 -0.329 0.000 2.651 21 G HA2 0.369 4.330 3.960 0.000 0.000 0.260 21 G HA3 0.369 4.330 3.960 0.000 0.000 0.260 21 G C -0.349 174.429 174.900 -0.203 0.000 1.216 21 G CA -0.153 44.797 45.100 -0.249 0.000 0.913 21 G HN 0.086 nan 8.290 nan 0.000 0.535 22 S N -1.194 114.367 115.700 -0.232 0.000 2.562 22 S HA 0.441 4.911 4.470 0.000 0.000 0.274 22 S C -0.926 173.624 174.600 -0.083 0.000 1.160 22 S CA -0.746 57.373 58.200 -0.135 0.000 0.933 22 S CB 0.944 64.066 63.200 -0.130 0.000 1.100 22 S HN 0.470 nan 8.310 nan 0.000 0.468 23 I N 5.484 126.061 120.570 0.013 0.000 2.479 23 I HA 0.371 4.541 4.170 0.000 0.000 0.279 23 I C -0.581 175.571 176.117 0.059 0.000 1.102 23 I CA -0.393 60.964 61.300 0.096 0.000 1.196 23 I CB 0.487 38.567 38.000 0.134 0.000 1.427 23 I HN 0.538 nan 8.210 nan 0.000 0.503 24 I N 4.277 124.875 120.570 0.046 0.000 2.581 24 I HA 0.541 4.711 4.170 0.000 0.000 0.288 24 I C 0.548 176.694 176.117 0.049 0.000 1.047 24 I CA 0.045 61.364 61.300 0.031 0.000 1.374 24 I CB 1.140 39.147 38.000 0.012 0.000 1.423 24 I HN 0.523 nan 8.210 nan 0.000 0.549 25 A N 5.688 128.529 122.820 0.035 0.000 2.442 25 A HA 0.694 5.014 4.320 0.000 0.000 0.284 25 A C -0.923 176.669 177.584 0.014 0.000 1.058 25 A CA -0.621 51.437 52.037 0.036 0.000 0.738 25 A CB 0.988 20.015 19.000 0.046 0.000 1.242 25 A HN 0.703 nan 8.150 nan 0.000 0.421 26 Q N 1.149 120.955 119.800 0.009 0.000 2.458 26 Q HA 0.740 5.080 4.340 0.000 0.000 0.282 26 Q C -1.181 174.806 176.000 -0.022 0.000 1.106 26 Q CA -0.845 54.955 55.803 -0.006 0.000 0.814 26 Q CB 2.660 31.401 28.738 0.005 0.000 1.425 26 Q HN 0.656 nan 8.270 nan 0.000 0.437 27 I N 1.694 122.244 120.570 -0.034 0.000 2.464 27 I HA 0.292 4.462 4.170 0.000 0.000 0.277 27 I C -0.714 175.416 176.117 0.023 0.000 1.040 27 I CA -0.701 60.576 61.300 -0.038 0.000 1.153 27 I CB 0.750 38.675 38.000 -0.124 0.000 1.274 27 I HN 0.249 nan 8.210 nan 0.000 0.469 28 K N 7.177 127.598 120.400 0.035 0.000 2.248 28 K HA 0.391 4.711 4.320 0.000 0.000 0.281 28 K C -2.570 174.091 176.600 0.102 0.000 1.054 28 K CA -1.756 54.564 56.287 0.054 0.000 0.903 28 K CB 1.094 33.600 32.500 0.010 0.000 1.077 28 K HN 0.196 nan 8.250 nan 0.000 0.474 29 P HA 0.004 nan 4.420 nan 0.000 0.271 29 P C -0.804 176.484 177.300 -0.021 0.000 1.233 29 P CA 0.038 63.188 63.100 0.083 0.000 0.764 29 P CB 0.458 32.222 31.700 0.107 0.000 0.825 30 N N 2.979 121.638 118.700 -0.069 0.000 2.478 30 N HA 0.047 4.787 4.740 0.000 0.000 0.291 30 N C 0.813 176.387 175.510 0.107 0.000 1.090 30 N CA -0.342 52.756 53.050 0.080 0.000 0.911 30 N CB 1.648 40.282 38.487 0.244 0.000 1.546 30 N HN 0.196 nan 8.380 nan 0.000 0.500 31 Q N 0.422 120.256 119.800 0.058 0.000 2.291 31 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 31 Q C 1.484 177.506 176.000 0.037 0.000 0.970 31 Q CA 1.028 56.845 55.803 0.023 0.000 0.876 31 Q CB 0.004 28.743 28.738 0.001 0.000 0.935 31 Q HN 0.713 nan 8.270 nan 0.000 0.455 32 S N -0.839 114.900 115.700 0.064 0.000 2.603 32 S HA -0.045 4.425 4.470 0.000 0.000 0.229 32 S C 0.235 174.727 174.600 -0.181 0.000 0.972 32 S CA -0.129 58.029 58.200 -0.071 0.000 0.935 32 S CB -0.104 63.015 63.200 -0.136 0.000 0.769 32 S HN 0.116 nan 8.310 nan 0.000 0.536 33 Y N 1.604 121.857 120.300 -0.078 0.000 2.387 33 Y HA 0.486 5.036 4.550 0.000 0.000 0.330 33 Y C 1.297 177.088 175.900 -0.183 0.000 1.133 33 Y CA -1.247 56.787 58.100 -0.110 0.000 1.152 33 Y CB 1.332 39.755 38.460 -0.061 0.000 1.215 33 Y HN 0.019 nan 8.280 nan 0.000 0.466 34 K N 1.165 121.467 120.400 -0.163 0.000 2.089 34 K HA -0.185 4.136 4.320 0.000 0.000 0.210 34 K C 0.360 176.742 176.600 -0.364 0.000 1.048 34 K CA 2.144 58.202 56.287 -0.382 0.000 0.926 34 K CB -0.250 31.832 32.500 -0.697 0.000 0.714 34 K HN 0.576 nan 8.250 nan 0.000 0.448 35 F N 0.555 120.376 119.950 -0.215 0.000 2.668 35 F HA 0.349 4.876 4.527 0.000 0.000 0.297 35 F C 0.323 176.033 175.800 -0.150 0.000 1.124 35 F CA -0.393 57.426 58.000 -0.302 0.000 1.353 35 F CB 0.134 38.630 39.000 -0.839 0.000 0.992 35 F HN 0.041 nan 8.300 nan 0.000 0.524 36 K N -0.730 119.684 120.400 0.022 0.000 3.529 36 K HA -0.267 4.053 4.320 0.000 0.000 0.313 36 K C -0.748 175.630 176.600 -0.370 0.000 1.316 36 K CA 1.322 57.525 56.287 -0.140 0.000 0.988 36 K CB -1.473 30.891 32.500 -0.227 0.000 1.252 36 K HN 0.503 nan 8.250 nan 0.000 0.438 37 H N -0.888 118.219 119.070 0.062 0.000 2.930 37 H HA 0.321 4.877 4.556 0.000 0.000 0.371 37 H C -0.826 174.392 175.328 -0.183 0.000 1.169 37 H CA -0.876 55.182 56.048 0.016 0.000 1.157 37 H CB 1.707 31.593 29.762 0.206 0.000 1.789 37 H HN 0.091 nan 8.280 nan 0.000 0.547 38 Q N 2.650 122.254 119.800 -0.326 0.000 2.282 38 Q HA 0.378 4.718 4.340 0.000 0.000 0.260 38 Q C -1.204 174.739 176.000 -0.095 0.000 0.964 38 Q CA -0.918 54.545 55.803 -0.567 0.000 0.880 38 Q CB 1.212 29.425 28.738 -0.874 0.000 1.286 38 Q HN 0.645 nan 8.270 nan 0.000 0.445 39 L N 3.033 124.264 121.223 0.013 0.000 2.288 39 L HA 0.271 4.611 4.340 0.000 0.000 0.283 39 L C -0.042 176.850 176.870 0.037 0.000 1.072 39 L CA -0.207 54.648 54.840 0.024 0.000 0.862 39 L CB 1.312 43.396 42.059 0.041 0.000 1.245 39 L HN 0.520 nan 8.230 nan 0.000 0.432 40 S N 3.292 119.006 115.700 0.024 0.000 2.499 40 S HA 0.652 5.122 4.470 0.000 0.000 0.279 40 S C -0.494 174.138 174.600 0.054 0.000 1.219 40 S CA -0.493 57.736 58.200 0.047 0.000 1.062 40 S CB 0.622 63.846 63.200 0.040 0.000 0.978 40 S HN 0.273 nan 8.310 nan 0.000 0.489 41 L N 4.129 125.398 121.223 0.076 0.000 2.376 41 L HA 0.577 4.917 4.340 0.000 0.000 0.275 41 L C 0.098 177.029 176.870 0.102 0.000 0.987 41 L CA -0.095 54.799 54.840 0.089 0.000 0.828 41 L CB 1.568 43.690 42.059 0.105 0.000 1.249 41 L HN 0.750 nan 8.230 nan 0.000 0.409 42 T N 1.823 116.438 114.554 0.101 0.000 2.912 42 T HA 0.613 4.963 4.350 0.000 0.000 0.299 42 T C -1.269 173.526 174.700 0.157 0.000 1.052 42 T CA -0.472 61.693 62.100 0.107 0.000 0.996 42 T CB 0.943 69.840 68.868 0.048 0.000 1.070 42 T HN 0.208 nan 8.240 nan 0.000 0.465 43 F N 3.925 123.891 119.950 0.026 0.000 2.361 43 F HA 0.590 5.117 4.527 0.000 0.000 0.364 43 F C 0.022 175.841 175.800 0.032 0.000 1.117 43 F CA -0.522 57.520 58.000 0.071 0.000 1.071 43 F CB 1.239 40.335 39.000 0.159 0.000 1.188 43 F HN 0.692 nan 8.300 nan 0.000 0.464 44 Q N 3.837 123.346 119.800 -0.486 0.000 2.248 44 Q HA 0.766 5.106 4.340 0.000 0.000 0.263 44 Q C -1.579 174.109 176.000 -0.519 0.000 1.007 44 Q CA -1.142 54.421 55.803 -0.400 0.000 0.877 44 Q CB 2.610 31.216 28.738 -0.220 0.000 1.315 44 Q HN 0.567 nan 8.270 nan 0.000 0.454 45 V N 1.867 121.658 119.914 -0.205 0.000 2.610 45 V HA 0.234 4.354 4.120 0.000 0.000 0.288 45 V C -0.787 175.313 176.094 0.009 0.000 1.055 45 V CA -0.724 61.529 62.300 -0.079 0.000 0.902 45 V CB 1.792 33.679 31.823 0.106 0.000 1.030 45 V HN 0.831 nan 8.190 nan 0.000 0.448 46 T N 4.134 118.661 114.554 -0.044 0.000 2.928 46 T HA 0.805 5.155 4.350 0.000 0.000 0.284 46 T C -0.635 174.061 174.700 -0.007 0.000 1.008 46 T CA -0.645 61.438 62.100 -0.028 0.000 1.057 46 T CB 1.888 70.717 68.868 -0.065 0.000 1.018 46 T HN 0.564 nan 8.240 nan 0.000 0.493 47 Q N 0.331 120.130 119.800 -0.002 0.000 2.721 47 Q HA 0.210 4.550 4.340 0.000 0.000 0.282 47 Q C -1.230 174.761 176.000 -0.015 0.000 0.932 47 Q CA -0.806 54.989 55.803 -0.013 0.000 0.816 47 Q CB 1.993 30.729 28.738 -0.004 0.000 1.506 47 Q HN 0.517 nan 8.270 nan 0.000 0.399 48 K N 1.202 121.588 120.400 -0.023 0.000 2.451 48 K HA 0.070 4.390 4.320 0.000 0.000 0.280 48 K C 0.809 177.413 176.600 0.007 0.000 1.020 48 K CA 0.400 56.684 56.287 -0.005 0.000 1.008 48 K CB 0.547 33.046 32.500 -0.001 0.000 0.917 48 K HN 0.619 nan 8.250 nan 0.000 0.478 49 T N 2.434 117.002 114.554 0.023 0.000 2.778 49 T HA -0.253 4.097 4.350 0.000 0.000 0.269 49 T C 1.775 176.512 174.700 0.062 0.000 1.050 49 T CA 1.900 64.025 62.100 0.040 0.000 1.137 49 T CB -0.069 68.825 68.868 0.045 0.000 0.860 49 T HN 0.704 nan 8.240 nan 0.000 0.468 50 Q N 0.833 120.672 119.800 0.066 0.000 2.364 50 Q HA -0.039 4.301 4.340 0.000 0.000 0.209 50 Q C 1.864 177.957 176.000 0.156 0.000 0.977 50 Q CA 1.288 57.154 55.803 0.105 0.000 0.885 50 Q CB -0.141 28.649 28.738 0.088 0.000 0.941 50 Q HN 0.308 nan 8.270 nan 0.000 0.464 51 R N 0.055 120.593 120.500 0.063 0.000 2.586 51 R HA 0.214 4.554 4.340 0.000 0.000 0.336 51 R C 1.502 177.656 176.300 -0.243 0.000 1.060 51 R CA -0.117 55.931 56.100 -0.085 0.000 1.079 51 R CB 0.265 30.478 30.300 -0.146 0.000 1.317 51 R HN 0.280 nan 8.270 nan 0.000 0.568 52 R N 1.092 121.576 120.500 -0.027 0.000 2.127 52 R HA -0.161 4.179 4.340 0.000 0.000 0.238 52 R C 1.779 178.088 176.300 0.014 0.000 1.134 52 R CA 1.960 58.066 56.100 0.010 0.000 0.975 52 R CB -0.320 30.031 30.300 0.085 0.000 0.865 52 R HN 0.458 nan 8.270 nan 0.000 0.447 53 W N -0.079 121.286 121.300 0.107 0.000 2.313 53 W HA -0.264 4.396 4.660 0.000 0.000 0.293 53 W C 1.377 177.950 176.519 0.090 0.000 1.216 53 W CA 0.528 57.923 57.345 0.083 0.000 1.223 53 W CB -1.146 28.355 29.460 0.069 0.000 1.138 53 W HN 0.103 nan 8.180 nan 0.000 0.535 54 F N 1.602 120.964 119.950 -0.979 0.000 2.146 54 F HA -0.153 4.374 4.527 0.000 0.000 0.298 54 F C 2.271 177.841 175.800 -0.383 0.000 1.096 54 F CA 1.560 58.984 58.000 -0.960 0.000 1.275 54 F CB -0.580 37.682 39.000 -1.230 0.000 1.008 54 F HN -0.289 nan 8.300 nan 0.000 0.480 55 L N 0.548 121.726 121.223 -0.074 0.000 1.994 55 L HA -0.230 4.110 4.340 0.000 0.000 0.208 55 L C 2.209 179.053 176.870 -0.044 0.000 1.071 55 L CA 1.742 56.574 54.840 -0.013 0.000 0.745 55 L CB -1.412 40.696 42.059 0.082 0.000 0.892 55 L HN 0.135 nan 8.230 nan 0.000 0.431 56 D N -0.456 119.958 120.400 0.023 0.000 2.158 56 D HA -0.221 4.420 4.640 0.000 0.000 0.197 56 D C 2.121 178.421 176.300 0.000 0.000 0.995 56 D CA 0.938 54.974 54.000 0.061 0.000 0.846 56 D CB -0.013 40.852 40.800 0.109 0.000 0.941 56 D HN 0.267 nan 8.370 nan 0.000 0.456 57 K N 0.541 120.906 120.400 -0.058 0.000 2.209 57 K HA -0.062 4.258 4.320 0.000 0.000 0.204 57 K C 2.269 178.753 176.600 -0.193 0.000 1.048 57 K CA 0.203 56.426 56.287 -0.107 0.000 0.940 57 K CB -0.156 32.262 32.500 -0.138 0.000 0.729 57 K HN 0.229 nan 8.250 nan 0.000 0.451 58 L N 0.246 121.294 121.223 -0.291 0.000 2.072 58 L HA -0.156 4.184 4.340 0.000 0.000 0.205 58 L C 2.223 178.942 176.870 -0.252 0.000 1.079 58 L CA 0.627 55.245 54.840 -0.371 0.000 0.752 58 L CB -0.203 41.440 42.059 -0.692 0.000 0.906 58 L HN -0.073 nan 8.230 nan 0.000 0.436 59 V N 0.008 119.872 119.914 -0.085 0.000 2.469 59 V HA -0.325 3.795 4.120 0.000 0.000 0.251 59 V C 2.114 178.239 176.094 0.051 0.000 1.064 59 V CA 2.138 64.514 62.300 0.126 0.000 1.066 59 V CB -0.481 31.460 31.823 0.196 0.000 0.667 59 V HN 0.526 nan 8.190 nan 0.000 0.461 60 D N -0.029 120.367 120.400 -0.006 0.000 2.110 60 D HA -0.139 4.501 4.640 0.000 0.000 0.202 60 D C 2.177 178.440 176.300 -0.062 0.000 0.975 60 D CA 1.407 55.395 54.000 -0.021 0.000 0.839 60 D CB -0.071 40.713 40.800 -0.028 0.000 0.996 60 D HN 0.520 nan 8.370 nan 0.000 0.464 61 E N -0.161 119.965 120.200 -0.124 0.000 2.072 61 E HA -0.089 4.261 4.350 0.000 0.000 0.191 61 E C 2.341 178.819 176.600 -0.203 0.000 0.985 61 E CA 0.682 56.930 56.400 -0.253 0.000 0.801 61 E CB 0.044 29.534 29.700 -0.350 0.000 0.750 61 E HN 0.434 nan 8.360 nan 0.000 0.452 62 I N -0.361 120.164 120.570 -0.075 0.000 2.617 62 I HA -0.046 4.124 4.170 0.000 0.000 0.256 62 I C 1.893 178.140 176.117 0.217 0.000 1.167 62 I CA 0.768 62.094 61.300 0.044 0.000 1.469 62 I CB 0.008 37.896 38.000 -0.187 0.000 1.098 62 I HN 0.302 nan 8.210 nan 0.000 0.436 63 G N 0.618 109.479 108.800 0.102 0.000 2.956 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.210 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.210 63 G C 0.340 175.302 174.900 0.104 0.000 1.316 63 G CA 0.170 45.326 45.100 0.093 0.000 0.819 63 G HN 0.199 nan 8.290 nan 0.000 0.544 64 V N 1.283 121.275 119.914 0.130 0.000 3.267 64 V HA 0.854 4.974 4.120 0.000 0.000 0.317 64 V C 1.066 177.268 176.094 0.179 0.000 1.131 64 V CA 1.433 63.811 62.300 0.131 0.000 1.031 64 V CB 1.145 33.036 31.823 0.113 0.000 1.159 64 V HN 2.691 nan 8.190 nan 0.000 0.454 65 G N 0.897 109.780 108.800 0.139 0.000 2.631 65 G HA2 0.055 4.015 3.960 0.000 0.000 0.504 65 G HA3 0.055 4.015 3.960 0.000 0.000 0.504 65 G C -1.304 173.693 174.900 0.161 0.000 1.306 65 G CA 0.176 45.295 45.100 0.032 0.000 0.897 65 G HN 2.265 nan 8.290 nan 0.000 0.520 66 Y N -3.764 116.457 120.300 -0.133 0.000 2.725 66 Y HA 0.774 5.324 4.550 0.000 0.000 0.333 66 Y C -0.831 175.069 175.900 -0.000 0.000 1.242 66 Y CA -1.342 56.754 58.100 -0.006 0.000 1.059 66 Y CB 1.036 39.487 38.460 -0.015 0.000 1.306 66 Y HN 1.008 nan 8.280 nan 0.000 0.454 67 V N 2.673 122.714 119.914 0.212 0.000 2.487 67 V HA 0.629 4.749 4.120 0.000 0.000 0.298 67 V C -0.603 175.607 176.094 0.193 0.000 1.028 67 V CA -0.775 61.591 62.300 0.110 0.000 0.860 67 V CB 1.548 33.470 31.823 0.164 0.000 0.991 67 V HN 0.880 nan 8.190 nan 0.000 0.427 68 R N 1.924 122.484 120.500 0.100 0.000 2.668 68 R HA 0.767 5.107 4.340 0.000 0.000 0.279 68 R C -1.059 175.295 176.300 0.090 0.000 0.976 68 R CA -0.656 55.535 56.100 0.152 0.000 0.978 68 R CB 1.458 31.854 30.300 0.161 0.000 1.133 68 R HN 0.599 nan 8.270 nan 0.000 0.484 69 D N 0.016 120.467 120.400 0.085 0.000 2.278 69 D HA 0.321 4.961 4.640 0.000 0.000 0.245 69 D C -0.775 175.554 176.300 0.050 0.000 1.052 69 D CA -0.920 53.117 54.000 0.063 0.000 0.834 69 D CB 0.919 41.757 40.800 0.063 0.000 1.194 69 D HN 0.671 nan 8.370 nan 0.000 0.481 70 R N 3.072 123.595 120.500 0.038 0.000 2.674 70 R HA 0.562 4.902 4.340 0.000 0.000 0.270 70 R C 0.645 176.959 176.300 0.024 0.000 1.492 70 R CA -0.551 55.567 56.100 0.029 0.000 1.624 70 R CB 0.389 30.703 30.300 0.023 0.000 1.307 70 R HN 0.582 nan 8.270 nan 0.000 0.683 71 G N 1.433 110.249 108.800 0.027 0.000 2.523 71 G HA2 -0.445 3.515 3.960 0.000 0.000 0.271 71 G HA3 -0.445 3.515 3.960 0.000 0.000 0.271 71 G C 0.852 175.766 174.900 0.023 0.000 1.146 71 G CA 0.314 45.428 45.100 0.023 0.000 0.961 71 G HN 0.576 nan 8.290 nan 0.000 0.549 72 S N -0.486 115.225 115.700 0.018 0.000 2.469 72 S HA 0.316 4.786 4.470 0.000 0.000 0.238 72 S C 0.990 175.599 174.600 0.015 0.000 0.998 72 S CA 1.631 59.841 58.200 0.017 0.000 0.957 72 S CB 0.039 63.246 63.200 0.011 0.000 0.764 72 S HN 1.367 nan 8.310 nan 0.000 0.514 73 V N 0.398 120.320 119.914 0.014 0.000 3.001 73 V HA 0.679 4.799 4.120 0.000 0.000 0.314 73 V C -0.321 175.783 176.094 0.018 0.000 1.099 73 V CA -0.724 61.582 62.300 0.010 0.000 0.989 73 V CB 2.149 33.971 31.823 -0.001 0.000 1.040 73 V HN 0.235 nan 8.190 nan 0.000 0.434 74 S N 0.965 116.676 115.700 0.019 0.000 2.541 74 S HA 0.663 5.133 4.470 0.000 0.000 0.280 74 S C -1.543 173.072 174.600 0.025 0.000 1.112 74 S CA -0.716 57.502 58.200 0.030 0.000 0.925 74 S CB 1.823 65.050 63.200 0.045 0.000 1.067 74 S HN 0.872 nan 8.310 nan 0.000 0.479 75 D N 0.854 121.263 120.400 0.016 0.000 2.350 75 D HA 0.420 5.060 4.640 0.000 0.000 0.238 75 D C -1.317 174.983 176.300 0.001 0.000 0.989 75 D CA -0.396 53.602 54.000 -0.003 0.000 0.921 75 D CB 0.946 41.712 40.800 -0.056 0.000 1.297 75 D HN 0.476 nan 8.370 nan 0.000 0.490 76 Y N 1.236 121.464 120.300 -0.120 0.000 2.334 76 Y HA 0.582 5.132 4.550 0.000 0.000 0.336 76 Y C -1.610 174.152 175.900 -0.230 0.000 0.960 76 Y CA -0.807 57.205 58.100 -0.148 0.000 1.164 76 Y CB 0.340 38.770 38.460 -0.049 0.000 1.155 76 Y HN 0.277 nan 8.280 nan 0.000 0.478 77 I N 6.765 126.738 120.570 -0.996 0.000 2.460 77 I HA 0.379 4.549 4.170 0.000 0.000 0.298 77 I C -1.055 174.515 176.117 -0.911 0.000 0.989 77 I CA -0.596 60.178 61.300 -0.878 0.000 1.173 77 I CB 1.878 39.399 38.000 -0.798 0.000 1.338 77 I HN 0.696 nan 8.210 nan 0.000 0.456 78 L N 5.522 126.500 121.223 -0.407 0.000 2.485 78 L HA 0.398 4.738 4.340 0.000 0.000 0.260 78 L C -0.095 176.793 176.870 0.031 0.000 0.998 78 L CA 0.196 54.944 54.840 -0.154 0.000 0.883 78 L CB 1.444 43.506 42.059 0.005 0.000 1.196 78 L HN 0.652 nan 8.230 nan 0.000 0.443 79 S N 1.343 117.076 115.700 0.055 0.000 2.505 79 S HA 0.153 4.623 4.470 0.000 0.000 0.216 79 S C 0.341 175.006 174.600 0.109 0.000 1.018 79 S CA -0.237 58.021 58.200 0.096 0.000 0.911 79 S CB 0.285 63.547 63.200 0.105 0.000 0.818 79 S HN 0.606 nan 8.310 nan 0.000 0.497 80 E N 1.784 122.047 120.200 0.105 0.000 2.491 80 E HA 0.034 4.384 4.350 0.000 0.000 0.250 80 E C 0.618 177.287 176.600 0.115 0.000 1.061 80 E CA -0.121 56.341 56.400 0.104 0.000 0.942 80 E CB 0.266 30.024 29.700 0.097 0.000 0.957 80 E HN 0.378 nan 8.360 nan 0.000 0.480 81 I N 3.487 124.124 120.570 0.112 0.000 2.118 81 I HA -0.350 3.820 4.170 0.000 0.000 0.241 81 I C 2.350 178.550 176.117 0.138 0.000 1.070 81 I CA 1.145 62.519 61.300 0.124 0.000 1.327 81 I CB -0.336 37.726 38.000 0.104 0.000 1.034 81 I HN 0.364 nan 8.210 nan 0.000 0.405 82 K N 0.790 121.255 120.400 0.108 0.000 2.032 82 K HA -0.138 4.182 4.320 0.000 0.000 0.209 82 K C -0.492 176.212 176.600 0.173 0.000 1.048 82 K CA 1.863 58.216 56.287 0.109 0.000 0.927 82 K CB -1.547 30.996 32.500 0.072 0.000 0.712 82 K HN 0.218 nan 8.250 nan 0.000 0.441 83 P HA -0.103 nan 4.420 nan 0.000 0.216 83 P C 1.313 178.740 177.300 0.213 0.000 1.153 83 P CA 0.723 63.927 63.100 0.175 0.000 0.844 83 P CB 0.006 31.788 31.700 0.136 0.000 0.787 84 L N -0.304 121.032 121.223 0.189 0.000 2.046 84 L HA -0.184 4.156 4.340 0.000 0.000 0.208 84 L C 2.482 179.481 176.870 0.214 0.000 1.077 84 L CA 1.962 56.919 54.840 0.195 0.000 0.747 84 L CB -1.658 40.503 42.059 0.171 0.000 0.896 84 L HN 0.074 nan 8.230 nan 0.000 0.432 85 H N -0.593 118.550 119.070 0.122 0.000 2.421 85 H HA -0.185 4.371 4.556 0.000 0.000 0.298 85 H C 1.939 177.329 175.328 0.103 0.000 1.087 85 H CA 1.813 57.917 56.048 0.093 0.000 1.330 85 H CB -0.098 29.710 29.762 0.077 0.000 1.388 85 H HN 0.574 nan 8.280 nan 0.000 0.526 86 N N 0.024 118.841 118.700 0.194 0.000 2.188 86 N HA -0.164 4.577 4.740 0.000 0.000 0.184 86 N C 1.934 177.561 175.510 0.196 0.000 1.018 86 N CA 1.192 54.340 53.050 0.164 0.000 0.858 86 N CB -0.650 37.986 38.487 0.247 0.000 0.989 86 N HN 0.238 nan 8.380 nan 0.000 0.426 87 F N 1.199 121.193 119.950 0.072 0.000 2.060 87 F HA 0.055 4.582 4.527 0.000 0.000 0.295 87 F C 1.831 177.570 175.800 -0.103 0.000 1.120 87 F CA 1.308 59.313 58.000 0.010 0.000 1.205 87 F CB -0.646 38.272 39.000 -0.137 0.000 0.986 87 F HN 0.050 nan 8.300 nan 0.000 0.470 88 L N -0.587 120.498 121.223 -0.230 0.000 2.265 88 L HA -0.218 4.122 4.340 0.000 0.000 0.215 88 L C 2.282 178.970 176.870 -0.303 0.000 1.117 88 L CA 1.488 56.117 54.840 -0.352 0.000 0.782 88 L CB -1.225 40.734 42.059 -0.166 0.000 0.914 88 L HN 0.221 nan 8.230 nan 0.000 0.441 89 T N -0.641 113.746 114.554 -0.279 0.000 2.737 89 T HA -0.185 4.165 4.350 0.000 0.000 0.265 89 T C 1.896 176.477 174.700 -0.200 0.000 1.038 89 T CA 1.340 63.282 62.100 -0.262 0.000 1.144 89 T CB -0.040 68.644 68.868 -0.308 0.000 0.866 89 T HN 0.443 nan 8.240 nan 0.000 0.434 90 Q N -0.125 119.591 119.800 -0.140 0.000 2.245 90 Q HA 0.123 4.463 4.340 0.000 0.000 0.201 90 Q C 2.164 178.068 176.000 -0.161 0.000 0.955 90 Q CA 0.638 56.399 55.803 -0.071 0.000 0.870 90 Q CB -0.095 28.728 28.738 0.142 0.000 0.945 90 Q HN 0.341 nan 8.270 nan 0.000 0.461 91 L N 0.773 121.797 121.223 -0.333 0.000 2.127 91 L HA -0.109 4.231 4.340 0.000 0.000 0.203 91 L C 2.491 179.185 176.870 -0.294 0.000 1.080 91 L CA 1.320 55.948 54.840 -0.354 0.000 0.768 91 L CB -0.383 41.217 42.059 -0.766 0.000 0.924 91 L HN 0.119 nan 8.230 nan 0.000 0.444 92 Q N 0.564 120.179 119.800 -0.307 0.000 2.182 92 Q HA -0.227 4.113 4.340 0.000 0.000 0.213 92 Q C -0.741 175.094 176.000 -0.275 0.000 1.000 92 Q CA 2.779 58.435 55.803 -0.244 0.000 0.889 92 Q CB -1.544 27.065 28.738 -0.215 0.000 0.932 92 Q HN 0.402 nan 8.270 nan 0.000 0.415 93 P HA -0.097 nan 4.420 nan 0.000 0.226 93 P C 0.491 177.473 177.300 -0.531 0.000 1.153 93 P CA 1.025 63.807 63.100 -0.530 0.000 0.777 93 P CB -0.328 30.950 31.700 -0.703 0.000 0.794 94 F N -1.309 118.591 119.950 -0.083 0.000 2.695 94 F HA 0.262 4.789 4.527 0.000 0.000 0.303 94 F C 1.377 177.132 175.800 -0.074 0.000 1.091 94 F CA -0.589 57.368 58.000 -0.071 0.000 1.300 94 F CB -0.661 38.294 39.000 -0.074 0.000 1.071 94 F HN -0.253 nan 8.300 nan 0.000 0.578 95 L N 0.331 121.570 121.223 0.027 0.000 2.418 95 L HA 0.228 4.568 4.340 0.000 0.000 0.265 95 L C 1.124 177.988 176.870 -0.010 0.000 1.143 95 L CA 0.098 54.939 54.840 0.002 0.000 0.809 95 L CB 1.123 43.162 42.059 -0.032 0.000 1.124 95 L HN -0.058 nan 8.230 nan 0.000 0.456 96 K N 0.914 121.306 120.400 -0.012 0.000 2.462 96 K HA 0.278 4.598 4.320 0.000 0.000 0.201 96 K C 1.349 177.933 176.600 -0.027 0.000 1.268 96 K CA 0.189 56.465 56.287 -0.018 0.000 0.933 96 K CB 0.471 32.962 32.500 -0.013 0.000 1.162 96 K HN 0.425 nan 8.250 nan 0.000 0.527 97 L N 0.398 121.603 121.223 -0.030 0.000 2.362 97 L HA 0.132 4.472 4.340 0.000 0.000 0.204 97 L C 1.054 177.906 176.870 -0.030 0.000 1.060 97 L CA 0.644 55.464 54.840 -0.034 0.000 0.827 97 L CB 0.238 42.271 42.059 -0.042 0.000 1.027 97 L HN -0.042 nan 8.230 nan 0.000 0.474 98 K N 0.227 120.612 120.400 -0.025 0.000 2.437 98 K HA 0.049 4.369 4.320 0.000 0.000 0.205 98 K C 1.218 177.806 176.600 -0.020 0.000 1.026 98 K CA -0.044 56.234 56.287 -0.015 0.000 1.153 98 K CB 0.699 33.203 32.500 0.006 0.000 0.863 98 K HN 0.257 nan 8.250 nan 0.000 0.502 99 Q N 1.461 121.240 119.800 -0.035 0.000 2.364 99 Q HA -0.085 4.255 4.340 0.000 0.000 0.207 99 Q C 1.307 177.272 176.000 -0.057 0.000 0.970 99 Q CA 1.078 56.849 55.803 -0.054 0.000 0.888 99 Q CB 0.366 29.068 28.738 -0.061 0.000 0.951 99 Q HN 0.124 nan 8.270 nan 0.000 0.469 100 K N 0.249 120.620 120.400 -0.047 0.000 2.044 100 K HA -0.104 4.216 4.320 0.000 0.000 0.204 100 K C 2.121 178.692 176.600 -0.048 0.000 1.045 100 K CA 1.079 57.335 56.287 -0.053 0.000 0.951 100 K CB -0.165 32.308 32.500 -0.045 0.000 0.738 100 K HN 0.391 nan 8.250 nan 0.000 0.443 101 Q N 0.862 120.646 119.800 -0.027 0.000 2.124 101 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 101 Q C 2.087 178.086 176.000 -0.002 0.000 0.977 101 Q CA 1.445 57.243 55.803 -0.008 0.000 0.850 101 Q CB -0.592 28.152 28.738 0.010 0.000 0.901 101 Q HN 0.186 nan 8.270 nan 0.000 0.429 102 A N 2.019 124.834 122.820 -0.009 0.000 1.883 102 A HA -0.231 4.089 4.320 0.000 0.000 0.217 102 A C 1.875 179.433 177.584 -0.044 0.000 1.186 102 A CA 1.842 53.869 52.037 -0.016 0.000 0.624 102 A CB -0.921 18.050 19.000 -0.048 0.000 0.822 102 A HN 0.564 nan 8.150 nan 0.000 0.444 103 N N -0.806 117.854 118.700 -0.067 0.000 2.396 103 N HA 0.092 4.832 4.740 0.000 0.000 0.180 103 N C 1.575 177.031 175.510 -0.091 0.000 1.028 103 N CA 0.399 53.398 53.050 -0.086 0.000 0.893 103 N CB -0.095 38.331 38.487 -0.102 0.000 0.967 103 N HN 0.440 nan 8.380 nan 0.000 0.440 104 L N -0.098 121.077 121.223 -0.079 0.000 2.095 104 L HA -0.066 4.274 4.340 0.000 0.000 0.204 104 L C 1.955 178.810 176.870 -0.024 0.000 1.080 104 L CA 0.703 55.485 54.840 -0.097 0.000 0.759 104 L CB -0.168 41.856 42.059 -0.058 0.000 0.914 104 L HN 0.069 nan 8.230 nan 0.000 0.439 105 V N -0.153 119.773 119.914 0.021 0.000 2.343 105 V HA -0.303 3.817 4.120 0.000 0.000 0.247 105 V C 2.424 178.565 176.094 0.079 0.000 1.051 105 V CA 1.276 63.617 62.300 0.068 0.000 1.036 105 V CB -0.344 31.528 31.823 0.081 0.000 0.654 105 V HN 0.280 nan 8.190 nan 0.000 0.451 106 L N 0.045 121.295 121.223 0.046 0.000 2.083 106 L HA -0.169 4.171 4.340 0.000 0.000 0.209 106 L C 2.377 179.301 176.870 0.091 0.000 1.083 106 L CA 1.973 56.861 54.840 0.080 0.000 0.752 106 L CB -1.112 40.946 42.059 -0.002 0.000 0.899 106 L HN 0.348 nan 8.230 nan 0.000 0.433 107 K N -0.409 119.996 120.400 0.009 0.000 2.026 107 K HA -0.163 4.157 4.320 0.000 0.000 0.208 107 K C 2.149 178.813 176.600 0.107 0.000 1.048 107 K CA 1.451 57.722 56.287 -0.027 0.000 0.929 107 K CB -0.142 32.203 32.500 -0.258 0.000 0.713 107 K HN 0.231 nan 8.250 nan 0.000 0.439 108 I N 0.898 121.574 120.570 0.176 0.000 2.179 108 I HA -0.297 3.873 4.170 0.000 0.000 0.242 108 I C 2.199 178.427 176.117 0.184 0.000 1.088 108 I CA 1.216 62.684 61.300 0.281 0.000 1.357 108 I CB -0.195 37.950 38.000 0.240 0.000 1.051 108 I HN 0.206 nan 8.210 nan 0.000 0.409 109 I N 0.442 121.103 120.570 0.152 0.000 2.194 109 I HA -0.323 3.847 4.170 0.000 0.000 0.246 109 I C 2.473 178.648 176.117 0.097 0.000 1.093 109 I CA 1.489 62.866 61.300 0.128 0.000 1.355 109 I CB -0.329 37.765 38.000 0.156 0.000 1.046 109 I HN 0.233 nan 8.210 nan 0.000 0.413 110 E N 0.318 120.581 120.200 0.105 0.000 2.118 110 E HA -0.221 4.130 4.350 0.000 0.000 0.195 110 E C 1.903 178.558 176.600 0.091 0.000 0.992 110 E CA 1.081 57.525 56.400 0.073 0.000 0.804 110 E CB 0.115 29.865 29.700 0.083 0.000 0.741 110 E HN 0.348 nan 8.360 nan 0.000 0.458 111 Q N -0.545 119.338 119.800 0.139 0.000 2.319 111 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 111 Q C 1.881 177.960 176.000 0.132 0.000 0.896 111 Q CA -0.037 55.856 55.803 0.149 0.000 0.942 111 Q CB 0.404 29.278 28.738 0.227 0.000 1.083 111 Q HN 0.368 nan 8.270 nan 0.000 0.510 112 L N 1.718 123.015 121.223 0.124 0.000 2.012 112 L HA -0.160 4.180 4.340 0.000 0.000 0.210 112 L C -0.473 176.476 176.870 0.131 0.000 1.073 112 L CA 1.646 56.564 54.840 0.130 0.000 0.748 112 L CB -1.310 40.821 42.059 0.119 0.000 0.891 112 L HN 0.161 nan 8.230 nan 0.000 0.431 113 P HA -0.153 nan 4.420 nan 0.000 0.216 113 P C 1.463 178.823 177.300 0.099 0.000 1.153 113 P CA 1.745 64.898 63.100 0.088 0.000 0.848 113 P CB -0.112 31.624 31.700 0.061 0.000 0.787 114 S N -1.203 114.557 115.700 0.100 0.000 2.650 114 S HA 0.259 4.729 4.470 0.000 0.000 0.219 114 S C 1.636 176.315 174.600 0.132 0.000 0.960 114 S CA 0.378 58.639 58.200 0.101 0.000 0.925 114 S CB -0.839 62.413 63.200 0.087 0.000 0.775 114 S HN 0.134 nan 8.310 nan 0.000 0.525 115 A N 0.523 123.447 122.820 0.173 0.000 2.382 115 A HA 0.480 4.800 4.320 0.000 0.000 0.228 115 A C 1.816 179.643 177.584 0.405 0.000 1.217 115 A CA -0.172 52.014 52.037 0.249 0.000 0.923 115 A CB -0.018 19.106 19.000 0.208 0.000 0.979 115 A HN 0.437 nan 8.150 nan 0.000 0.515 116 K N -0.166 120.401 120.400 0.278 0.000 2.418 116 K HA 0.079 4.399 4.320 0.000 0.000 0.195 116 K C 1.462 178.136 176.600 0.124 0.000 1.035 116 K CA 0.799 57.202 56.287 0.193 0.000 1.003 116 K CB 0.150 32.706 32.500 0.094 0.000 0.793 116 K HN 0.545 nan 8.250 nan 0.000 0.494 117 E N -0.514 119.800 120.200 0.189 0.000 2.057 117 E HA 0.038 4.388 4.350 0.000 0.000 0.191 117 E C 0.030 176.787 176.600 0.262 0.000 0.959 117 E CA 0.271 56.763 56.400 0.154 0.000 0.828 117 E CB 0.324 30.087 29.700 0.105 0.000 0.800 117 E HN -0.030 nan 8.360 nan 0.000 0.460 118 S N 0.529 116.373 115.700 0.240 0.000 2.525 118 S HA 0.159 4.629 4.470 0.000 0.000 0.278 118 S C -2.087 172.572 174.600 0.099 0.000 1.234 118 S CA -1.738 56.569 58.200 0.179 0.000 1.058 118 S CB 0.931 64.181 63.200 0.084 0.000 0.983 118 S HN -0.150 nan 8.310 nan 0.000 0.495 119 P HA 0.052 nan 4.420 nan 0.000 0.223 119 P C 0.404 177.518 177.300 -0.310 0.000 1.151 119 P CA 0.697 63.444 63.100 -0.589 0.000 0.787 119 P CB 0.140 31.621 31.700 -0.365 0.000 0.788 120 D N -0.912 119.405 120.400 -0.137 0.000 2.194 120 D HA -0.088 4.552 4.640 0.000 0.000 0.204 120 D C 1.978 178.217 176.300 -0.101 0.000 0.964 120 D CA 0.895 54.834 54.000 -0.103 0.000 0.846 120 D CB -0.149 40.615 40.800 -0.059 0.000 0.962 120 D HN -0.118 nan 8.370 nan 0.000 0.490 121 K N -0.217 120.150 120.400 -0.054 0.000 2.076 121 K HA -0.048 4.272 4.320 0.000 0.000 0.204 121 K C 1.990 178.543 176.600 -0.079 0.000 1.051 121 K CA 0.286 56.542 56.287 -0.052 0.000 0.949 121 K CB -0.656 31.863 32.500 0.031 0.000 0.726 121 K HN 0.171 nan 8.250 nan 0.000 0.443 122 F N 1.896 121.740 119.950 -0.176 0.000 2.120 122 F HA -0.236 4.291 4.527 0.000 0.000 0.300 122 F C 2.031 177.683 175.800 -0.247 0.000 1.095 122 F CA 1.300 59.198 58.000 -0.170 0.000 1.249 122 F CB -0.246 38.601 39.000 -0.254 0.000 0.995 122 F HN -0.043 nan 8.300 nan 0.000 0.480 123 L N 0.314 121.435 121.223 -0.170 0.000 2.083 123 L HA -0.213 4.127 4.340 0.000 0.000 0.209 123 L C 2.398 179.047 176.870 -0.368 0.000 1.083 123 L CA 2.264 56.955 54.840 -0.249 0.000 0.752 123 L CB -0.759 41.201 42.059 -0.165 0.000 0.899 123 L HN 0.388 nan 8.230 nan 0.000 0.433 124 E N -0.653 119.303 120.200 -0.407 0.000 2.107 124 E HA -0.162 4.188 4.350 0.000 0.000 0.191 124 E C 2.021 177.959 176.600 -1.104 0.000 0.982 124 E CA 1.164 57.193 56.400 -0.618 0.000 0.809 124 E CB -0.004 29.400 29.700 -0.493 0.000 0.756 124 E HN 0.230 nan 8.360 nan 0.000 0.459 125 V N 0.321 119.682 119.914 -0.921 0.000 2.667 125 V HA -0.196 3.925 4.120 0.000 0.000 0.252 125 V C 2.245 177.933 176.094 -0.677 0.000 1.065 125 V CA 1.248 62.941 62.300 -1.012 0.000 1.083 125 V CB -0.171 31.365 31.823 -0.477 0.000 0.692 125 V HN 0.570 nan 8.190 nan 0.000 0.468 126 C N -0.410 118.515 119.300 -0.625 0.000 2.466 126 C HA -0.080 4.380 4.460 0.000 0.000 0.283 126 C C 2.777 177.574 174.990 -0.322 0.000 1.472 126 C CA 1.562 60.287 59.018 -0.488 0.000 1.765 126 C CB -1.261 26.168 27.740 -0.519 0.000 1.724 126 C HN 0.607 nan 8.230 nan 0.000 0.560 127 T N -1.228 113.098 114.554 -0.380 0.000 3.010 127 T HA -0.034 4.316 4.350 0.000 0.000 0.252 127 T C 1.544 176.292 174.700 0.079 0.000 1.047 127 T CA 0.659 62.646 62.100 -0.188 0.000 1.140 127 T CB -0.121 68.596 68.868 -0.251 0.000 0.885 127 T HN 0.715 nan 8.240 nan 0.000 0.464 128 W N 1.317 122.571 121.300 -0.078 0.000 2.317 128 W HA -0.191 4.469 4.660 0.000 0.000 0.318 128 W C 2.462 178.948 176.519 -0.056 0.000 1.227 128 W CA 0.738 58.049 57.345 -0.057 0.000 1.269 128 W CB -0.781 28.649 29.460 -0.050 0.000 1.155 128 W HN 0.087 nan 8.180 nan 0.000 0.484 129 V N 0.056 120.073 119.914 0.172 0.000 2.568 129 V HA -0.283 3.837 4.120 0.000 0.000 0.253 129 V C 1.546 177.661 176.094 0.035 0.000 1.072 129 V CA 2.622 64.962 62.300 0.067 0.000 1.084 129 V CB -0.700 31.119 31.823 -0.006 0.000 0.676 129 V HN 0.002 nan 8.190 nan 0.000 0.469 130 D N -0.078 120.336 120.400 0.024 0.000 2.178 130 D HA -0.132 4.508 4.640 0.000 0.000 0.201 130 D C 2.358 178.676 176.300 0.030 0.000 0.980 130 D CA 1.604 55.608 54.000 0.007 0.000 0.842 130 D CB -0.162 40.632 40.800 -0.010 0.000 0.948 130 D HN 0.682 nan 8.370 nan 0.000 0.472 131 Q N -0.337 119.503 119.800 0.067 0.000 2.083 131 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 131 Q C 2.406 178.423 176.000 0.029 0.000 0.969 131 Q CA 0.624 56.459 55.803 0.053 0.000 0.838 131 Q CB 0.136 28.918 28.738 0.074 0.000 0.900 131 Q HN 0.362 nan 8.270 nan 0.000 0.436 132 I N 0.906 121.499 120.570 0.037 0.000 2.208 132 I HA -0.284 3.886 4.170 0.000 0.000 0.245 132 I C 2.460 178.584 176.117 0.011 0.000 1.097 132 I CA 1.017 62.330 61.300 0.023 0.000 1.363 132 I CB -0.530 37.490 38.000 0.034 0.000 1.051 132 I HN 0.153 nan 8.210 nan 0.000 0.413 133 A N 0.906 123.732 122.820 0.010 0.000 1.940 133 A HA -0.168 4.152 4.320 0.000 0.000 0.219 133 A C 2.558 180.139 177.584 -0.004 0.000 1.176 133 A CA 1.963 54.000 52.037 0.000 0.000 0.631 133 A CB -0.736 18.262 19.000 -0.004 0.000 0.814 133 A HN 0.455 nan 8.150 nan 0.000 0.446 134 A N -0.358 122.462 122.820 -0.001 0.000 1.873 134 A HA 0.009 4.329 4.320 0.000 0.000 0.215 134 A C 2.131 179.710 177.584 -0.008 0.000 1.186 134 A CA 1.370 53.404 52.037 -0.005 0.000 0.616 134 A CB -0.593 18.406 19.000 -0.002 0.000 0.823 134 A HN 0.457 nan 8.150 nan 0.000 0.442 135 L N -0.122 121.096 121.223 -0.007 0.000 2.131 135 L HA -0.148 4.192 4.340 0.000 0.000 0.210 135 L C 0.921 177.781 176.870 -0.015 0.000 1.092 135 L CA 0.386 55.219 54.840 -0.012 0.000 0.759 135 L CB -0.580 41.472 42.059 -0.012 0.000 0.903 135 L HN 0.380 nan 8.230 nan 0.000 0.435 136 N N -0.238 118.454 118.700 -0.013 0.000 2.374 136 N HA 0.057 4.797 4.740 0.000 0.000 0.284 136 N C -0.236 175.261 175.510 -0.021 0.000 1.280 136 N CA -0.091 52.948 53.050 -0.018 0.000 0.963 136 N CB 0.225 38.703 38.487 -0.015 0.000 1.141 136 N HN -0.085 nan 8.380 nan 0.000 0.565 137 D N 0.003 120.387 120.400 -0.025 0.000 2.772 137 D HA 0.143 4.783 4.640 0.000 0.000 0.273 137 D C -0.341 175.945 176.300 -0.023 0.000 1.233 137 D CA -0.159 53.826 54.000 -0.025 0.000 0.984 137 D CB -0.203 40.578 40.800 -0.031 0.000 1.000 137 D HN 0.283 nan 8.370 nan 0.000 0.514 138 S N 0.358 116.048 115.700 -0.018 0.000 2.585 138 S HA 0.321 4.791 4.470 0.000 0.000 0.273 138 S C 1.031 175.622 174.600 -0.015 0.000 1.339 138 S CA -0.404 57.786 58.200 -0.016 0.000 1.028 138 S CB 2.030 65.222 63.200 -0.013 0.000 0.906 138 S HN 0.325 nan 8.310 nan 0.000 0.528 139 K N -0.425 119.967 120.400 -0.014 0.000 2.648 139 K HA 0.058 4.378 4.320 0.000 0.000 0.194 139 K C 0.306 176.900 176.600 -0.010 0.000 1.721 139 K CA 0.284 56.564 56.287 -0.012 0.000 1.183 139 K CB 0.207 32.699 32.500 -0.014 0.000 1.618 139 K HN 0.725 nan 8.250 nan 0.000 0.595 140 T N -0.047 114.502 114.554 -0.009 0.000 3.266 140 T HA 0.266 4.616 4.350 0.000 0.000 0.278 140 T C 0.192 174.889 174.700 -0.005 0.000 1.010 140 T CA -0.479 61.618 62.100 -0.006 0.000 0.909 140 T CB 0.219 69.083 68.868 -0.006 0.000 1.122 140 T HN 0.011 nan 8.240 nan 0.000 0.536 141 R N 1.112 121.608 120.500 -0.007 0.000 2.490 141 R HA 0.437 4.777 4.340 0.000 0.000 0.280 141 R C 0.794 177.091 176.300 -0.006 0.000 1.077 141 R CA -0.075 56.021 56.100 -0.007 0.000 1.065 141 R CB 0.633 30.927 30.300 -0.011 0.000 1.003 141 R HN 0.170 nan 8.270 nan 0.000 0.470 142 K N 0.658 121.055 120.400 -0.004 0.000 2.448 142 K HA 0.149 4.469 4.320 0.000 0.000 0.220 142 K C -0.366 176.230 176.600 -0.007 0.000 1.259 142 K CA 0.165 56.451 56.287 -0.001 0.000 0.810 142 K CB 0.696 33.202 32.500 0.009 0.000 1.540 142 K HN 0.570 nan 8.250 nan 0.000 0.434 143 T N 2.060 116.611 114.554 -0.005 0.000 2.775 143 T HA 0.048 4.398 4.350 0.000 0.000 0.281 143 T C 0.097 174.759 174.700 -0.063 0.000 0.908 143 T CA 0.168 62.253 62.100 -0.025 0.000 1.123 143 T CB 0.668 69.534 68.868 -0.003 0.000 0.879 143 T HN 0.186 nan 8.240 nan 0.000 0.547 144 T N 0.730 115.241 114.554 -0.072 0.000 2.910 144 T HA 0.354 4.704 4.350 0.000 0.000 0.279 144 T C 1.823 176.446 174.700 -0.128 0.000 0.989 144 T CA -0.216 61.833 62.100 -0.084 0.000 0.968 144 T CB 1.185 70.019 68.868 -0.057 0.000 1.135 144 T HN 0.441 nan 8.240 nan 0.000 0.562 145 S N 0.118 115.741 115.700 -0.128 0.000 2.447 145 S HA -0.087 4.383 4.470 0.000 0.000 0.233 145 S C 1.716 176.242 174.600 -0.123 0.000 1.006 145 S CA 1.714 59.820 58.200 -0.157 0.000 0.957 145 S CB -0.571 62.535 63.200 -0.158 0.000 0.773 145 S HN 0.750 nan 8.310 nan 0.000 0.507 146 E N 1.554 121.701 120.200 -0.088 0.000 2.047 146 E HA -0.097 4.253 4.350 0.000 0.000 0.191 146 E C 2.218 178.785 176.600 -0.055 0.000 0.987 146 E CA 1.931 58.294 56.400 -0.062 0.000 0.799 146 E CB -0.970 28.704 29.700 -0.044 0.000 0.752 146 E HN 0.644 nan 8.360 nan 0.000 0.449 147 T N -1.306 113.211 114.554 -0.061 0.000 2.867 147 T HA -0.070 4.280 4.350 0.000 0.000 0.268 147 T C 1.805 176.471 174.700 -0.056 0.000 1.057 147 T CA 1.330 63.407 62.100 -0.038 0.000 1.136 147 T CB -0.414 68.438 68.868 -0.027 0.000 0.874 147 T HN 0.033 nan 8.240 nan 0.000 0.466 148 V N 1.261 121.077 119.914 -0.163 0.000 3.026 148 V HA 0.054 4.174 4.120 0.000 0.000 0.265 148 V C 2.109 178.191 176.094 -0.019 0.000 1.121 148 V CA 1.208 63.382 62.300 -0.211 0.000 1.142 148 V CB -0.936 30.738 31.823 -0.249 0.000 0.730 148 V HN 0.443 nan 8.190 nan 0.000 0.503 149 R N 0.291 120.775 120.500 -0.025 0.000 4.609 149 R HA 0.327 4.668 4.340 0.000 0.000 0.235 149 R C 1.110 177.424 176.300 0.022 0.000 1.836 149 R CA 0.375 56.470 56.100 -0.009 0.000 1.564 149 R CB -0.014 30.268 30.300 -0.030 0.000 1.382 149 R HN 0.436 nan 8.270 nan 0.000 0.776 150 A N -0.066 122.795 122.820 0.069 0.000 2.430 150 A HA 0.091 4.411 4.320 0.000 0.000 0.243 150 A C 1.558 179.187 177.584 0.074 0.000 1.254 150 A CA -0.122 51.966 52.037 0.084 0.000 0.914 150 A CB 0.494 19.581 19.000 0.145 0.000 0.998 150 A HN 0.245 nan 8.150 nan 0.000 0.515 151 V N 0.323 120.270 119.914 0.055 0.000 2.667 151 V HA -0.087 4.033 4.120 0.000 0.000 0.252 151 V C 1.057 177.162 176.094 0.018 0.000 1.065 151 V CA 0.831 63.149 62.300 0.031 0.000 1.083 151 V CB -0.783 31.021 31.823 -0.032 0.000 0.692 151 V HN 0.578 nan 8.190 nan 0.000 0.468 152 L N 2.132 123.362 121.223 0.012 0.000 2.699 152 L HA 0.161 4.501 4.340 0.000 0.000 0.283 152 L C -0.186 176.693 176.870 0.015 0.000 1.166 152 L CA 0.414 55.259 54.840 0.008 0.000 1.043 152 L CB -0.704 41.357 42.059 0.003 0.000 1.369 152 L HN 0.248 nan 8.230 nan 0.000 0.462 153 D N 0.000 120.410 120.400 0.017 0.000 6.856 153 D HA 0.000 4.640 4.640 0.000 0.000 0.175 153 D CA 0.000 54.011 54.000 0.018 0.000 0.868 153 D CB 0.000 40.815 40.800 0.025 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683