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 3fl9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DXXNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 I N 3.427 124.013 120.570 0.027 0.000 2.662 2 I HA 0.117 4.287 4.170 0.000 0.000 0.285 2 I C -0.115 176.017 176.117 0.024 0.000 1.161 2 I CA -0.341 60.971 61.300 0.021 0.000 1.415 2 I CB 0.667 38.664 38.000 -0.006 0.000 1.385 2 I HN 0.522 nan 8.210 nan 0.000 0.552 3 V N 6.626 126.592 119.914 0.087 0.000 2.320 3 V HA 0.182 4.302 4.120 0.000 0.000 0.265 3 V C 0.347 176.479 176.094 0.063 0.000 1.048 3 V CA -0.157 62.234 62.300 0.152 0.000 0.865 3 V CB 0.648 32.679 31.823 0.346 0.000 1.043 3 V HN 0.725 nan 8.190 nan 0.000 0.474 4 S N 4.739 120.420 115.700 -0.032 0.000 2.549 4 S HA 0.753 5.223 4.470 0.000 0.000 0.297 4 S C -0.598 174.209 174.600 0.344 0.000 1.115 4 S CA -0.404 57.819 58.200 0.038 0.000 1.059 4 S CB 1.169 64.232 63.200 -0.228 0.000 1.046 4 S HN 0.413 nan 8.310 nan 0.000 0.506 5 F N 1.930 122.087 119.950 0.345 0.000 2.397 5 F HA 0.622 5.149 4.527 -0.001 0.000 0.331 5 F C 0.196 176.298 175.800 0.503 0.000 1.090 5 F CA -1.668 56.581 58.000 0.416 0.000 1.065 5 F CB 1.350 40.553 39.000 0.339 0.000 1.184 5 F HN 0.354 nan 8.300 nan 0.000 0.499 6 M N 4.589 124.596 119.600 0.679 0.000 2.007 6 M HA 0.517 4.997 4.480 0.000 0.000 0.285 6 M C -2.014 174.422 176.300 0.225 0.000 0.893 6 M CA -0.491 55.107 55.300 0.496 0.000 0.925 6 M CB 1.046 33.988 32.600 0.570 0.000 1.568 6 M HN 0.288 nan 8.290 nan 0.000 0.414 7 V N 3.816 123.799 119.914 0.115 0.000 2.735 7 V HA 1.010 5.130 4.120 0.000 0.000 0.310 7 V C -1.156 174.918 176.094 -0.033 0.000 1.061 7 V CA -0.316 61.939 62.300 -0.076 0.000 0.913 7 V CB 1.900 33.436 31.823 -0.479 0.000 1.005 7 V HN 0.953 nan 8.190 nan 0.000 0.428 8 A N 7.256 130.082 122.820 0.010 0.000 2.304 8 A HA 0.851 5.171 4.320 0.000 0.000 0.323 8 A C -0.422 177.213 177.584 0.085 0.000 1.195 8 A CA -0.587 51.491 52.037 0.068 0.000 0.826 8 A CB 1.223 20.349 19.000 0.210 0.000 1.184 8 A HN 1.067 nan 8.150 nan 0.000 0.496 9 M N 0.979 120.519 119.600 -0.100 0.000 2.739 9 M HA 0.559 5.040 4.480 0.000 0.000 0.284 9 M C -1.081 175.105 176.300 -0.190 0.000 1.103 9 M CA -0.469 54.790 55.300 -0.069 0.000 0.809 9 M CB 1.979 34.506 32.600 -0.122 0.000 1.708 9 M HN 0.802 nan 8.290 nan 0.000 0.481 10 D N -1.277 119.110 120.400 -0.022 0.000 2.652 10 D HA 0.391 5.031 4.640 0.000 0.000 0.285 10 D C 0.285 176.613 176.300 0.046 0.000 1.173 10 D CA 0.595 54.612 54.000 0.028 0.000 0.981 10 D CB 1.302 42.243 40.800 0.235 0.000 1.440 10 D HN 0.588 nan 8.370 nan 0.000 0.485 11 E N -0.125 120.096 120.200 0.035 0.000 2.077 11 E HA -0.157 4.193 4.350 0.000 0.000 0.193 11 E C 0.975 177.610 176.600 0.058 0.000 0.989 11 E CA 1.468 57.883 56.400 0.024 0.000 0.800 11 E CB -0.586 29.089 29.700 -0.042 0.000 0.746 11 E HN 0.446 nan 8.360 nan 0.000 0.452 12 N N -0.203 118.562 118.700 0.109 0.000 2.295 12 N HA 0.135 4.875 4.740 0.000 0.000 0.221 12 N C -0.232 175.462 175.510 0.306 0.000 1.129 12 N CA 0.292 53.459 53.050 0.195 0.000 0.836 12 N CB 0.802 39.443 38.487 0.257 0.000 1.040 12 N HN 0.355 nan 8.380 nan 0.000 0.494 13 R N -0.433 120.198 120.500 0.218 0.000 3.770 13 R HA -0.119 4.221 4.340 0.000 0.000 0.305 13 R C -0.689 175.751 176.300 0.232 0.000 1.184 13 R CA 0.176 56.424 56.100 0.248 0.000 0.823 13 R CB -2.082 28.407 30.300 0.316 0.000 1.285 13 R HN -0.020 nan 8.270 nan 0.000 0.499 14 V N 2.089 122.057 119.914 0.091 0.000 2.572 14 V HA 0.059 4.179 4.120 0.000 0.000 0.291 14 V C 1.515 177.664 176.094 0.092 0.000 1.039 14 V CA 0.984 63.161 62.300 -0.206 0.000 1.055 14 V CB 0.962 32.696 31.823 -0.148 0.000 0.969 14 V HN 0.373 nan 8.190 nan 0.000 0.482 15 I N 1.842 122.380 120.570 -0.053 0.000 3.817 15 I HA 0.806 4.976 4.170 0.000 0.000 0.325 15 I C 0.415 176.412 176.117 -0.199 0.000 1.550 15 I CA -0.041 61.271 61.300 0.020 0.000 1.100 15 I CB 0.558 38.624 38.000 0.110 0.000 1.216 15 I HN 0.672 nan 8.210 nan 0.000 0.481 16 G N 0.633 109.236 108.800 -0.327 0.000 2.321 16 G HA2 0.234 4.194 3.960 0.000 0.000 0.298 16 G HA3 0.234 4.194 3.960 0.000 0.000 0.298 16 G C -1.470 173.259 174.900 -0.286 0.000 1.385 16 G CA -0.428 44.466 45.100 -0.344 0.000 0.856 16 G HN 0.167 nan 8.290 nan 0.000 0.584 17 K N -1.346 118.919 120.400 -0.225 0.000 3.690 17 K HA 0.371 4.692 4.320 0.000 0.000 0.291 17 K C 1.803 178.353 176.600 -0.084 0.000 0.984 17 K CA 0.638 56.842 56.287 -0.138 0.000 1.581 17 K CB 0.232 32.654 32.500 -0.130 0.000 3.336 17 K HN 0.421 nan 8.250 nan 0.000 0.998 18 D N -0.187 120.172 120.400 -0.069 0.000 2.178 18 D HA -0.136 4.504 4.640 0.000 0.000 0.201 18 D C 0.718 176.984 176.300 -0.056 0.000 0.980 18 D CA 1.578 55.551 54.000 -0.045 0.000 0.842 18 D CB 0.027 40.805 40.800 -0.038 0.000 0.948 18 D HN 0.296 nan 8.370 nan 0.000 0.472 19 N N -1.919 116.728 118.700 -0.087 0.000 2.149 19 N HA 0.015 4.755 4.740 0.000 0.000 0.311 19 N C -0.907 174.522 175.510 -0.135 0.000 1.063 19 N CA -0.228 52.767 53.050 -0.091 0.000 0.690 19 N CB 0.021 38.467 38.487 -0.068 0.000 1.958 19 N HN 0.084 nan 8.380 nan 0.000 0.766 20 N N -0.004 118.594 118.700 -0.170 0.000 2.530 20 N HA 0.478 5.218 4.740 0.000 0.000 0.283 20 N C -0.862 174.433 175.510 -0.359 0.000 1.238 20 N CA -0.533 52.380 53.050 -0.228 0.000 0.971 20 N CB 1.070 39.439 38.487 -0.197 0.000 1.195 20 N HN -0.139 nan 8.380 nan 0.000 0.583 21 L N 1.517 122.452 121.223 -0.479 0.000 2.397 21 L HA 0.276 4.616 4.340 0.000 0.000 0.271 21 L C -1.408 174.946 176.870 -0.860 0.000 1.148 21 L CA -1.472 52.847 54.840 -0.869 0.000 0.825 21 L CB 0.298 41.751 42.059 -1.010 0.000 1.117 21 L HN 0.568 nan 8.230 nan 0.000 0.456 22 P HA -0.016 nan 4.420 nan 0.000 0.236 22 P C -1.040 175.862 177.300 -0.664 0.000 1.177 22 P CA 0.426 63.085 63.100 -0.736 0.000 0.773 22 P CB 0.105 31.398 31.700 -0.679 0.000 0.878 23 W N -0.893 120.063 121.300 -0.572 0.000 2.736 23 W HA 0.663 5.322 4.660 -0.000 0.000 0.355 23 W C -0.265 176.132 176.519 -0.204 0.000 1.102 23 W CA -1.445 55.639 57.345 -0.434 0.000 1.164 23 W CB 0.869 29.954 29.460 -0.625 0.000 1.422 23 W HN -0.453 nan 8.180 nan 0.000 0.572 24 R N 2.498 123.106 120.500 0.180 0.000 2.443 24 R HA 0.460 4.800 4.340 0.000 0.000 0.287 24 R C -1.632 174.742 176.300 0.123 0.000 1.425 24 R CA -0.444 55.710 56.100 0.089 0.000 1.300 24 R CB 0.073 30.402 30.300 0.048 0.000 1.129 24 R HN 0.804 nan 8.270 nan 0.000 0.577 25 L N 6.199 127.497 121.223 0.125 0.000 2.408 25 L HA 0.407 4.747 4.340 0.000 0.000 0.257 25 L C -1.867 175.052 176.870 0.082 0.000 1.053 25 L CA -2.013 52.865 54.840 0.064 0.000 0.922 25 L CB 1.933 43.910 42.059 -0.135 0.000 1.261 25 L HN 0.351 nan 8.230 nan 0.000 0.458 26 P HA -0.164 nan 4.420 nan 0.000 0.219 26 P C 1.672 179.047 177.300 0.124 0.000 1.146 26 P CA 0.980 64.132 63.100 0.088 0.000 0.808 26 P CB 0.462 32.203 31.700 0.069 0.000 0.779 27 S N -0.798 115.002 115.700 0.167 0.000 2.345 27 S HA -0.152 4.318 4.470 0.000 0.000 0.219 27 S C 2.047 176.841 174.600 0.323 0.000 1.031 27 S CA 0.882 59.220 58.200 0.229 0.000 0.984 27 S CB -0.902 62.454 63.200 0.260 0.000 0.874 27 S HN -0.023 nan 8.310 nan 0.000 0.451 28 E N 1.375 121.783 120.200 0.347 0.000 2.049 28 E HA -0.164 4.186 4.350 0.000 0.000 0.198 28 E C 2.102 178.897 176.600 0.326 0.000 1.007 28 E CA 1.583 58.223 56.400 0.399 0.000 0.809 28 E CB -0.637 29.093 29.700 0.048 0.000 0.749 28 E HN 0.610 nan 8.360 nan 0.000 0.450 29 L N 0.478 121.822 121.223 0.201 0.000 2.131 29 L HA -0.210 4.130 4.340 0.000 0.000 0.210 29 L C 2.805 179.759 176.870 0.140 0.000 1.092 29 L CA 1.325 56.258 54.840 0.155 0.000 0.759 29 L CB -0.439 41.681 42.059 0.103 0.000 0.903 29 L HN 0.193 nan 8.230 nan 0.000 0.435 30 Q N -0.010 119.879 119.800 0.149 0.000 2.046 30 Q HA -0.260 4.080 4.340 0.000 0.000 0.200 30 Q C 2.153 178.209 176.000 0.093 0.000 0.975 30 Q CA 1.757 57.623 55.803 0.106 0.000 0.836 30 Q CB -0.536 28.267 28.738 0.108 0.000 0.896 30 Q HN 0.520 nan 8.270 nan 0.000 0.428 31 Y N -0.379 119.928 120.300 0.013 0.000 2.274 31 Y HA -0.170 4.381 4.550 0.001 0.000 0.290 31 Y C 1.696 177.537 175.900 -0.097 0.000 1.145 31 Y CA 1.586 59.617 58.100 -0.115 0.000 1.203 31 Y CB -0.138 38.114 38.460 -0.348 0.000 0.984 31 Y HN 0.022 nan 8.280 nan 0.000 0.533 32 V N 1.258 121.204 119.914 0.053 0.000 2.244 32 V HA -0.325 3.795 4.120 0.000 0.000 0.244 32 V C 2.452 178.472 176.094 -0.124 0.000 1.042 32 V CA 2.404 64.698 62.300 -0.011 0.000 1.006 32 V CB -0.847 31.078 31.823 0.171 0.000 0.641 32 V HN 0.430 nan 8.190 nan 0.000 0.446 33 K N 0.966 121.338 120.400 -0.046 0.000 2.074 33 K HA -0.248 4.072 4.320 0.000 0.000 0.209 33 K C 2.211 178.717 176.600 -0.156 0.000 1.048 33 K CA 2.390 58.629 56.287 -0.080 0.000 0.926 33 K CB -0.304 32.181 32.500 -0.026 0.000 0.713 33 K HN 0.428 nan 8.250 nan 0.000 0.444 34 K N 0.267 120.562 120.400 -0.176 0.000 2.062 34 K HA -0.043 4.277 4.320 0.000 0.000 0.205 34 K C 2.157 178.597 176.600 -0.265 0.000 1.051 34 K CA 1.903 58.079 56.287 -0.186 0.000 0.941 34 K CB -1.401 31.006 32.500 -0.155 0.000 0.719 34 K HN 0.366 nan 8.250 nan 0.000 0.440 35 T N 0.125 114.421 114.554 -0.431 0.000 2.708 35 T HA -0.121 4.229 4.350 0.000 0.000 0.266 35 T C 2.104 176.461 174.700 -0.572 0.000 1.037 35 T CA 2.013 63.810 62.100 -0.505 0.000 1.146 35 T CB -0.336 68.099 68.868 -0.721 0.000 0.865 35 T HN 0.654 nan 8.240 nan 0.000 0.435 36 T N 0.710 114.822 114.554 -0.736 0.000 3.129 36 T HA 0.172 4.522 4.350 0.000 0.000 0.251 36 T C 0.624 175.142 174.700 -0.304 0.000 1.117 36 T CA -0.237 61.256 62.100 -1.012 0.000 1.034 36 T CB -0.479 67.693 68.868 -1.159 0.000 0.968 36 T HN 0.053 nan 8.240 nan 0.000 0.526 37 M N 1.842 121.336 119.600 -0.177 0.000 2.427 37 M HA 0.403 4.883 4.480 0.000 0.000 0.345 37 M C 1.224 177.503 176.300 -0.034 0.000 1.653 37 M CA 0.471 55.717 55.300 -0.090 0.000 1.138 37 M CB -0.677 31.867 32.600 -0.093 0.000 1.995 37 M HN 0.319 nan 8.290 nan 0.000 0.459 38 G N 3.132 111.868 108.800 -0.107 0.000 2.211 38 G HA2 -0.143 3.817 3.960 0.000 0.000 0.201 38 G HA3 -0.143 3.817 3.960 0.000 0.000 0.201 38 G C -0.105 174.548 174.900 -0.412 0.000 0.997 38 G CA -0.239 44.700 45.100 -0.270 0.000 0.652 38 G HN 0.792 nan 8.290 nan 0.000 0.500 39 H N 0.590 119.669 119.070 0.014 0.000 2.622 39 H HA 0.435 4.991 4.556 0.000 0.000 0.363 39 H C -2.673 172.688 175.328 0.054 0.000 1.151 39 H CA -1.876 54.238 56.048 0.110 0.000 1.184 39 H CB 2.144 32.137 29.762 0.386 0.000 1.643 39 H HN 0.029 nan 8.280 nan 0.000 0.531 40 P HA -0.042 nan 4.420 nan 0.000 0.269 40 P C -0.504 176.810 177.300 0.023 0.000 1.217 40 P CA -0.198 62.936 63.100 0.057 0.000 0.783 40 P CB 0.633 32.368 31.700 0.058 0.000 0.898 41 L N 3.474 124.640 121.223 -0.096 0.000 2.295 41 L HA 0.292 4.632 4.340 0.000 0.000 0.281 41 L C -0.405 176.385 176.870 -0.133 0.000 1.018 41 L CA -0.024 54.679 54.840 -0.229 0.000 0.841 41 L CB 0.487 42.293 42.059 -0.422 0.000 1.218 41 L HN 0.222 nan 8.230 nan 0.000 0.424 42 I N 5.793 126.305 120.570 -0.097 0.000 2.291 42 I HA 0.389 4.559 4.170 0.000 0.000 0.292 42 I C 0.125 176.189 176.117 -0.088 0.000 1.064 42 I CA 0.015 61.233 61.300 -0.136 0.000 1.269 42 I CB 0.366 38.165 38.000 -0.336 0.000 1.418 42 I HN 0.654 nan 8.210 nan 0.000 0.485 43 M N 4.223 123.799 119.600 -0.041 0.000 2.470 43 M HA 0.738 5.218 4.480 0.000 0.000 0.285 43 M C -0.225 176.067 176.300 -0.013 0.000 1.213 43 M CA -0.640 54.663 55.300 0.005 0.000 0.901 43 M CB 2.200 34.891 32.600 0.152 0.000 1.718 43 M HN 0.374 nan 8.290 nan 0.000 0.469 44 G N 0.819 109.598 108.800 -0.036 0.000 2.651 44 G HA2 0.484 4.444 3.960 0.000 0.000 0.260 44 G HA3 0.484 4.444 3.960 0.000 0.000 0.260 44 G C 0.699 175.584 174.900 -0.026 0.000 1.216 44 G CA 0.101 45.172 45.100 -0.047 0.000 0.913 44 G HN 1.129 nan 8.290 nan 0.000 0.535 45 R N -0.513 119.926 120.500 -0.101 0.000 2.061 45 R HA 0.055 4.395 4.340 0.000 0.000 0.230 45 R C 2.866 179.171 176.300 0.009 0.000 1.140 45 R CA 2.564 58.588 56.100 -0.127 0.000 0.940 45 R CB -1.671 28.408 30.300 -0.368 0.000 0.839 45 R HN 0.891 nan 8.270 nan 0.000 0.429 46 K N 1.973 122.357 120.400 -0.026 0.000 2.152 46 K HA -0.133 4.187 4.320 0.000 0.000 0.206 46 K C 1.928 178.531 176.600 0.004 0.000 1.048 46 K CA 1.714 57.997 56.287 -0.007 0.000 0.933 46 K CB -1.102 31.384 32.500 -0.024 0.000 0.721 46 K HN 0.747 nan 8.250 nan 0.000 0.447 47 N N -0.820 117.888 118.700 0.013 0.000 2.039 47 N HA -0.199 4.541 4.740 0.000 0.000 0.193 47 N C 1.862 177.410 175.510 0.063 0.000 1.044 47 N CA 1.870 54.931 53.050 0.020 0.000 0.847 47 N CB -0.293 38.205 38.487 0.019 0.000 1.030 47 N HN 0.566 nan 8.380 nan 0.000 0.422 48 Y N 1.695 122.001 120.300 0.010 0.000 2.241 48 Y HA -0.133 4.418 4.550 0.001 0.000 0.286 48 Y C 2.050 177.970 175.900 0.033 0.000 1.166 48 Y CA 1.711 59.834 58.100 0.039 0.000 1.203 48 Y CB -0.197 38.295 38.460 0.054 0.000 0.977 48 Y HN 0.226 nan 8.280 nan 0.000 0.529 49 E N -0.101 120.092 120.200 -0.012 0.000 2.216 49 E HA -0.096 4.254 4.350 0.000 0.000 0.192 49 E C 2.339 178.857 176.600 -0.138 0.000 0.988 49 E CA 0.617 56.960 56.400 -0.095 0.000 0.834 49 E CB -0.162 29.564 29.700 0.043 0.000 0.772 49 E HN 0.614 nan 8.360 nan 0.000 0.479 50 A N 1.505 124.262 122.820 -0.105 0.000 1.855 50 A HA -0.166 4.154 4.320 0.000 0.000 0.215 50 A C 2.149 179.646 177.584 -0.146 0.000 1.191 50 A CA 1.007 52.975 52.037 -0.115 0.000 0.613 50 A CB -0.527 18.412 19.000 -0.101 0.000 0.829 50 A HN 0.071 nan 8.150 nan 0.000 0.442 51 I N -0.844 119.634 120.570 -0.152 0.000 2.145 51 I HA -0.174 3.996 4.170 0.000 0.000 0.244 51 I C 2.263 178.250 176.117 -0.216 0.000 1.075 51 I CA 2.200 63.410 61.300 -0.151 0.000 1.332 51 I CB -0.483 37.458 38.000 -0.100 0.000 1.033 51 I HN 0.612 nan 8.210 nan 0.000 0.410 52 G N -0.038 108.539 108.800 -0.372 0.000 2.345 52 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 52 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 52 G C 0.540 175.226 174.900 -0.357 0.000 1.058 52 G CA 0.156 45.067 45.100 -0.314 0.000 0.632 52 G HN 0.645 nan 8.290 nan 0.000 0.508 53 R N -0.503 119.799 120.500 -0.330 0.000 2.710 53 R HA 0.642 4.982 4.340 0.000 0.000 0.270 53 R C -3.468 172.861 176.300 0.048 0.000 1.021 53 R CA -1.793 54.234 56.100 -0.123 0.000 0.889 53 R CB 0.680 30.957 30.300 -0.038 0.000 1.243 53 R HN 0.055 nan 8.270 nan 0.000 0.464 54 P HA 0.053 nan 4.420 nan 0.000 0.264 54 P C -0.651 176.706 177.300 0.095 0.000 1.229 54 P CA 0.017 63.251 63.100 0.224 0.000 0.780 54 P CB 0.362 32.153 31.700 0.152 0.000 0.808 55 L N 7.128 128.396 121.223 0.074 0.000 2.456 55 L HA 0.160 4.500 4.340 0.000 0.000 0.277 55 L C -1.762 175.101 176.870 -0.012 0.000 1.124 55 L CA -1.613 53.237 54.840 0.016 0.000 0.880 55 L CB 0.013 42.067 42.059 -0.009 0.000 1.192 55 L HN 0.222 nan 8.230 nan 0.000 0.463 56 P HA 0.168 nan 4.420 nan 0.000 0.272 56 P C 0.747 178.022 177.300 -0.041 0.000 1.240 56 P CA 0.061 63.149 63.100 -0.021 0.000 0.791 56 P CB 0.844 32.536 31.700 -0.013 0.000 0.978 57 G N -0.162 108.612 108.800 -0.042 0.000 2.175 57 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 57 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 57 G C 0.054 174.913 174.900 -0.068 0.000 0.982 57 G CA -0.142 44.925 45.100 -0.055 0.000 0.641 57 G HN 0.643 nan 8.290 nan 0.000 0.527 58 R N -1.105 119.355 120.500 -0.066 0.000 2.663 58 R HA 0.541 4.881 4.340 0.000 0.000 0.267 58 R C -0.332 175.935 176.300 -0.055 0.000 1.038 58 R CA -1.110 54.948 56.100 -0.069 0.000 0.886 58 R CB 0.984 31.225 30.300 -0.097 0.000 1.249 58 R HN 0.171 nan 8.270 nan 0.000 0.463 59 R N 1.461 121.936 120.500 -0.042 0.000 2.399 59 R HA 0.079 4.419 4.340 0.000 0.000 0.324 59 R C -0.392 175.880 176.300 -0.047 0.000 1.030 59 R CA 0.179 56.258 56.100 -0.034 0.000 0.984 59 R CB 0.025 30.314 30.300 -0.018 0.000 0.961 59 R HN 0.416 nan 8.270 nan 0.000 0.433 60 N N 4.855 123.526 118.700 -0.049 0.000 2.663 60 N HA 0.101 4.841 4.740 0.000 0.000 0.250 60 N C -0.382 175.086 175.510 -0.069 0.000 1.129 60 N CA 0.021 53.035 53.050 -0.059 0.000 0.995 60 N CB 0.636 39.102 38.487 -0.036 0.000 1.324 60 N HN 0.310 nan 8.380 nan 0.000 0.512 61 I N 3.472 124.006 120.570 -0.060 0.000 2.342 61 I HA 0.344 4.514 4.170 0.000 0.000 0.291 61 I C 0.213 176.299 176.117 -0.052 0.000 1.010 61 I CA -0.479 60.792 61.300 -0.048 0.000 1.308 61 I CB 0.967 38.950 38.000 -0.029 0.000 1.400 61 I HN 0.167 nan 8.210 nan 0.000 0.488 62 I N 6.310 126.853 120.570 -0.045 0.000 2.603 62 I HA 0.479 4.649 4.170 0.000 0.000 0.300 62 I C -0.526 175.584 176.117 -0.011 0.000 1.017 62 I CA -0.945 60.328 61.300 -0.044 0.000 1.098 62 I CB 2.196 40.157 38.000 -0.065 0.000 1.279 62 I HN 0.165 nan 8.210 nan 0.000 0.437 63 V N 3.116 123.011 119.914 -0.032 0.000 2.555 63 V HA 0.752 4.872 4.120 0.000 0.000 0.302 63 V C -0.249 175.795 176.094 -0.084 0.000 1.038 63 V CA -0.383 61.914 62.300 -0.006 0.000 0.887 63 V CB 1.743 33.589 31.823 0.038 0.000 0.991 63 V HN 0.849 nan 8.190 nan 0.000 0.434 64 T N 2.982 117.493 114.554 -0.071 0.000 3.128 64 T HA 0.297 4.647 4.350 0.000 0.000 0.363 64 T C 0.596 175.203 174.700 -0.155 0.000 1.610 64 T CA -0.566 61.433 62.100 -0.169 0.000 1.126 64 T CB 1.576 70.222 68.868 -0.370 0.000 1.416 64 T HN 0.659 nan 8.240 nan 0.000 0.480 65 R N 1.700 122.117 120.500 -0.137 0.000 2.080 65 R HA -0.049 4.291 4.340 0.000 0.000 0.236 65 R C 0.897 177.052 176.300 -0.242 0.000 1.137 65 R CA 0.891 56.911 56.100 -0.134 0.000 0.943 65 R CB -0.381 29.868 30.300 -0.085 0.000 0.846 65 R HN 0.589 nan 8.270 nan 0.000 0.431 66 N N 1.605 120.179 118.700 -0.210 0.000 2.068 66 N HA -0.171 4.569 4.740 0.000 0.000 0.290 66 N C 0.794 176.086 175.510 -0.363 0.000 1.372 66 N CA 1.095 54.030 53.050 -0.192 0.000 0.863 66 N CB 0.668 39.097 38.487 -0.097 0.000 1.174 66 N HN 0.430 nan 8.380 nan 0.000 0.494 67 E N 2.706 122.722 120.200 -0.307 0.000 2.208 67 E HA -0.032 4.318 4.350 0.000 0.000 0.193 67 E C 1.469 177.997 176.600 -0.119 0.000 0.988 67 E CA 1.204 57.411 56.400 -0.321 0.000 0.828 67 E CB -0.441 29.214 29.700 -0.076 0.000 0.763 67 E HN 0.651 nan 8.360 nan 0.000 0.478 68 G N -0.638 108.138 108.800 -0.040 0.000 3.949 68 G HA2 0.386 4.346 3.960 0.000 0.000 0.295 68 G HA3 0.386 4.346 3.960 0.000 0.000 0.295 68 G C -0.421 174.527 174.900 0.080 0.000 1.286 68 G CA -0.265 44.876 45.100 0.067 0.000 1.171 68 G HN 0.353 nan 8.290 nan 0.000 0.586 69 Y N 1.352 121.534 120.300 -0.197 0.000 2.335 69 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 69 Y C -0.483 175.208 175.900 -0.347 0.000 0.987 69 Y CA -1.071 56.930 58.100 -0.164 0.000 1.140 69 Y CB 0.836 39.204 38.460 -0.152 0.000 1.173 69 Y HN 0.317 nan 8.280 nan 0.000 0.486 70 H N 3.128 121.843 119.070 -0.591 0.000 2.821 70 H HA 0.761 5.316 4.556 -0.001 0.000 0.373 70 H C -1.448 173.495 175.328 -0.641 0.000 1.165 70 H CA -0.976 54.794 56.048 -0.463 0.000 1.154 70 H CB 2.283 31.919 29.762 -0.209 0.000 1.765 70 H HN 0.525 nan 8.280 nan 0.000 0.549 71 V N 1.386 121.127 119.914 -0.288 0.000 2.924 71 V HA 0.264 4.384 4.120 0.000 0.000 0.300 71 V C -1.075 174.962 176.094 -0.095 0.000 1.227 71 V CA -0.746 61.426 62.300 -0.213 0.000 0.954 71 V CB 2.015 33.682 31.823 -0.261 0.000 1.055 71 V HN 0.839 nan 8.190 nan 0.000 0.429 72 E N 3.969 124.147 120.200 -0.038 0.000 2.392 72 E HA 0.510 4.860 4.350 0.000 0.000 0.264 72 E C 1.018 177.615 176.600 -0.005 0.000 1.024 72 E CA 1.556 57.947 56.400 -0.015 0.000 0.903 72 E CB 0.889 30.588 29.700 -0.002 0.000 0.963 72 E HN 1.846 nan 8.360 nan 0.000 0.432 73 G N 2.754 111.549 108.800 -0.009 0.000 2.198 73 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 73 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 73 G C -0.187 174.700 174.900 -0.022 0.000 1.025 73 G CA 0.162 45.259 45.100 -0.006 0.000 0.769 73 G HN 0.564 nan 8.290 nan 0.000 0.507 74 C N -0.341 118.931 119.300 -0.046 0.000 2.880 74 C HA 0.591 5.051 4.460 0.000 0.000 0.320 74 C C 0.167 175.122 174.990 -0.058 0.000 1.176 74 C CA -1.236 57.734 59.018 -0.080 0.000 1.390 74 C CB 1.844 29.474 27.740 -0.185 0.000 1.846 74 C HN 0.569 nan 8.230 nan 0.000 0.478 75 E N 0.896 121.067 120.200 -0.049 0.000 2.283 75 E HA 0.646 4.996 4.350 0.000 0.000 0.271 75 E C -1.030 175.556 176.600 -0.023 0.000 1.031 75 E CA -0.486 55.897 56.400 -0.028 0.000 0.868 75 E CB 1.401 31.087 29.700 -0.023 0.000 1.094 75 E HN 0.416 nan 8.360 nan 0.000 0.401 76 V N 1.008 120.921 119.914 -0.002 0.000 2.709 76 V HA 0.673 4.793 4.120 0.000 0.000 0.308 76 V C -0.620 175.487 176.094 0.022 0.000 1.062 76 V CA -0.821 61.509 62.300 0.050 0.000 0.901 76 V CB 1.652 33.551 31.823 0.127 0.000 1.003 76 V HN 0.788 nan 8.190 nan 0.000 0.425 77 A N 2.003 124.855 122.820 0.055 0.000 2.386 77 A HA 0.798 5.118 4.320 0.000 0.000 0.311 77 A C -0.204 177.487 177.584 0.177 0.000 1.068 77 A CA -0.506 51.519 52.037 -0.020 0.000 0.743 77 A CB 1.035 20.021 19.000 -0.023 0.000 1.258 77 A HN 0.932 nan 8.150 nan 0.000 0.429 78 H N 0.422 119.474 119.070 -0.030 0.000 2.652 78 H HA 0.350 4.907 4.556 0.001 0.000 0.274 78 H C -0.144 175.162 175.328 -0.038 0.000 1.021 78 H CA 0.291 56.318 56.048 -0.034 0.000 1.187 78 H CB 0.336 30.081 29.762 -0.028 0.000 1.505 78 H HN 0.445 nan 8.280 nan 0.000 0.530 79 S N -0.724 114.994 115.700 0.030 0.000 2.588 79 S HA 0.275 4.745 4.470 0.000 0.000 0.275 79 S C 1.155 175.680 174.600 -0.126 0.000 1.130 79 S CA -0.645 57.532 58.200 -0.038 0.000 0.855 79 S CB 2.748 65.923 63.200 -0.041 0.000 1.116 79 S HN -0.116 nan 8.310 nan 0.000 0.472 80 V N 1.796 121.554 119.914 -0.260 0.000 2.343 80 V HA -0.204 3.916 4.120 0.000 0.000 0.247 80 V C 2.637 178.407 176.094 -0.540 0.000 1.051 80 V CA 2.476 64.402 62.300 -0.623 0.000 1.036 80 V CB -0.960 30.360 31.823 -0.839 0.000 0.654 80 V HN 1.054 nan 8.190 nan 0.000 0.451 81 E N 0.626 120.688 120.200 -0.229 0.000 2.160 81 E HA -0.312 4.038 4.350 0.000 0.000 0.195 81 E C 2.012 178.593 176.600 -0.032 0.000 0.991 81 E CA 1.988 58.359 56.400 -0.048 0.000 0.810 81 E CB -0.292 29.405 29.700 -0.006 0.000 0.742 81 E HN 0.715 nan 8.360 nan 0.000 0.466 82 E N -0.010 120.142 120.200 -0.080 0.000 2.250 82 E HA -0.036 4.314 4.350 0.000 0.000 0.192 82 E C 1.889 178.460 176.600 -0.048 0.000 0.986 82 E CA 0.432 56.793 56.400 -0.066 0.000 0.849 82 E CB 0.394 30.027 29.700 -0.112 0.000 0.797 82 E HN 0.171 nan 8.360 nan 0.000 0.482 83 V N 0.405 120.274 119.914 -0.074 0.000 2.283 83 V HA -0.197 3.923 4.120 0.000 0.000 0.243 83 V C 1.733 177.857 176.094 0.049 0.000 1.039 83 V CA 1.380 63.666 62.300 -0.024 0.000 1.016 83 V CB -0.442 31.399 31.823 0.030 0.000 0.650 83 V HN 0.305 nan 8.190 nan 0.000 0.449 84 F N 0.924 120.896 119.950 0.038 0.000 2.202 84 F HA -0.170 4.356 4.527 -0.001 0.000 0.301 84 F C 2.415 178.208 175.800 -0.011 0.000 1.082 84 F CA 1.688 59.686 58.000 -0.004 0.000 1.313 84 F CB -0.912 38.032 39.000 -0.093 0.000 1.024 84 F HN 0.292 nan 8.300 nan 0.000 0.495 85 E N 0.948 121.242 120.200 0.156 0.000 2.017 85 E HA -0.189 4.161 4.350 0.000 0.000 0.193 85 E C 2.129 178.764 176.600 0.059 0.000 0.997 85 E CA 1.618 58.064 56.400 0.077 0.000 0.804 85 E CB -0.780 28.938 29.700 0.029 0.000 0.757 85 E HN 0.410 nan 8.360 nan 0.000 0.448 86 L N -0.261 120.988 121.223 0.044 0.000 2.042 86 L HA -0.174 4.166 4.340 0.000 0.000 0.210 86 L C 2.112 179.013 176.870 0.052 0.000 1.076 86 L CA 1.314 56.172 54.840 0.031 0.000 0.749 86 L CB -0.310 41.758 42.059 0.014 0.000 0.893 86 L HN 0.281 nan 8.230 nan 0.000 0.432 87 C N -0.297 119.057 119.300 0.090 0.000 2.480 87 C HA 0.036 4.496 4.460 0.000 0.000 0.317 87 C C 2.383 177.436 174.990 0.105 0.000 1.300 87 C CA -0.684 58.396 59.018 0.103 0.000 1.706 87 C CB -1.362 26.464 27.740 0.143 0.000 1.840 87 C HN 0.427 nan 8.230 nan 0.000 0.596 88 K N 1.990 122.440 120.400 0.083 0.000 2.103 88 K HA -0.177 4.143 4.320 0.000 0.000 0.207 88 K C 1.054 177.677 176.600 0.037 0.000 1.048 88 K CA 1.858 58.179 56.287 0.058 0.000 0.930 88 K CB -0.202 32.323 32.500 0.042 0.000 0.716 88 K HN 0.567 nan 8.250 nan 0.000 0.444 89 N N 0.537 119.258 118.700 0.035 0.000 2.336 89 N HA 0.010 4.750 4.740 0.000 0.000 0.189 89 N C -0.655 174.874 175.510 0.031 0.000 1.113 89 N CA -0.252 52.813 53.050 0.025 0.000 0.858 89 N CB 0.432 38.928 38.487 0.016 0.000 0.970 89 N HN 0.166 nan 8.380 nan 0.000 0.471 90 E N 0.491 120.720 120.200 0.048 0.000 2.373 90 E HA 0.037 4.387 4.350 0.000 0.000 0.267 90 E C 0.957 177.599 176.600 0.070 0.000 1.032 90 E CA 0.164 56.602 56.400 0.063 0.000 0.889 90 E CB 0.829 30.583 29.700 0.091 0.000 0.984 90 E HN 0.437 nan 8.360 nan 0.000 0.425 91 E N 2.550 122.804 120.200 0.089 0.000 2.318 91 E HA -0.034 4.316 4.350 0.000 0.000 0.193 91 E C 0.647 177.314 176.600 0.112 0.000 0.998 91 E CA 0.918 57.375 56.400 0.095 0.000 0.859 91 E CB 0.491 30.252 29.700 0.101 0.000 0.812 91 E HN 0.512 nan 8.360 nan 0.000 0.492 92 E N -0.930 119.369 120.200 0.165 0.000 2.400 92 E HA 0.479 4.829 4.350 0.000 0.000 0.285 92 E C -1.281 175.349 176.600 0.050 0.000 1.005 92 E CA -0.418 56.010 56.400 0.046 0.000 0.816 92 E CB 1.531 31.169 29.700 -0.103 0.000 1.220 92 E HN 0.396 nan 8.360 nan 0.000 0.426 93 I N -1.050 119.453 120.570 -0.112 0.000 3.108 93 I HA 0.684 4.854 4.170 0.000 0.000 0.312 93 I C -1.260 174.657 176.117 -0.334 0.000 1.095 93 I CA -1.104 60.169 61.300 -0.044 0.000 1.000 93 I CB 1.845 39.886 38.000 0.069 0.000 1.229 93 I HN 0.374 nan 8.210 nan 0.000 0.454 94 F N 3.710 123.661 119.950 0.001 0.000 2.610 94 F HA 0.459 4.986 4.527 -0.000 0.000 0.355 94 F C -0.254 175.595 175.800 0.083 0.000 1.140 94 F CA -0.801 57.225 58.000 0.043 0.000 1.037 94 F CB 1.443 40.409 39.000 -0.057 0.000 1.287 94 F HN 0.163 nan 8.300 nan 0.000 0.457 95 I N 3.860 124.603 120.570 0.288 0.000 2.587 95 I HA -0.093 4.077 4.170 0.000 0.000 0.284 95 I C 0.447 176.785 176.117 0.368 0.000 1.134 95 I CA 0.545 61.933 61.300 0.146 0.000 1.410 95 I CB -0.387 37.720 38.000 0.179 0.000 1.392 95 I HN 0.586 nan 8.210 nan 0.000 0.545 96 F N 4.171 124.084 119.950 -0.061 0.000 2.532 96 F HA 0.478 5.005 4.527 0.001 0.000 0.278 96 F C 1.190 176.977 175.800 -0.023 0.000 0.975 96 F CA 0.202 58.224 58.000 0.036 0.000 1.292 96 F CB 0.478 39.488 39.000 0.016 0.000 1.112 96 F HN 0.478 nan 8.300 nan 0.000 0.703 97 G N -1.399 107.311 108.800 -0.149 0.000 2.720 97 G HA2 0.481 4.441 3.960 0.000 0.000 0.295 97 G HA3 0.481 4.441 3.960 0.000 0.000 0.295 97 G C -0.855 173.877 174.900 -0.280 0.000 1.437 97 G CA -0.208 44.775 45.100 -0.195 0.000 0.886 97 G HN 0.722 nan 8.290 nan 0.000 0.509 98 G N -0.926 107.769 108.800 -0.174 0.000 3.439 98 G HA2 0.383 4.343 3.960 0.000 0.000 0.686 98 G HA3 0.383 4.343 3.960 0.000 0.000 0.686 98 G C 0.855 175.683 174.900 -0.121 0.000 1.075 98 G CA 0.510 45.537 45.100 -0.122 0.000 0.926 98 G HN 2.050 nan 8.290 nan 0.000 0.485 99 A N 1.726 124.601 122.820 0.092 0.000 2.070 99 A HA -0.021 4.299 4.320 0.000 0.000 0.220 99 A C 2.250 179.907 177.584 0.121 0.000 1.159 99 A CA 2.257 54.432 52.037 0.231 0.000 0.656 99 A CB -0.120 18.991 19.000 0.184 0.000 0.800 99 A HN 0.747 nan 8.150 nan 0.000 0.453 100 Q N -0.690 119.132 119.800 0.038 0.000 2.398 100 Q HA 0.091 4.431 4.340 0.000 0.000 0.204 100 Q C 1.810 177.827 176.000 0.028 0.000 0.932 100 Q CA 0.397 56.219 55.803 0.031 0.000 0.916 100 Q CB -0.172 28.576 28.738 0.017 0.000 1.024 100 Q HN 0.629 nan 8.270 nan 0.000 0.504 101 I N -0.036 120.506 120.570 -0.046 0.000 2.353 101 I HA -0.192 3.978 4.170 0.000 0.000 0.248 101 I C 1.911 178.055 176.117 0.044 0.000 1.119 101 I CA 1.054 62.340 61.300 -0.024 0.000 1.417 101 I CB -1.181 36.704 38.000 -0.192 0.000 1.078 101 I HN 0.080 nan 8.210 nan 0.000 0.421 102 Y N 1.829 122.119 120.300 -0.016 0.000 2.165 102 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 102 Y C 2.371 178.311 175.900 0.067 0.000 1.155 102 Y CA 1.213 59.206 58.100 -0.178 0.000 1.164 102 Y CB -0.901 37.336 38.460 -0.372 0.000 0.978 102 Y HN 0.245 nan 8.280 nan 0.000 0.513 103 D N -0.356 120.159 120.400 0.190 0.000 2.264 103 D HA -0.096 4.544 4.640 0.000 0.000 0.208 103 D C 2.062 178.457 176.300 0.159 0.000 0.966 103 D CA 0.864 54.950 54.000 0.143 0.000 0.864 103 D CB -0.229 40.613 40.800 0.071 0.000 0.933 103 D HN 0.350 nan 8.370 nan 0.000 0.499 104 L N -1.094 120.246 121.223 0.194 0.000 2.209 104 L HA 0.019 4.360 4.340 0.000 0.000 0.207 104 L C 1.548 178.500 176.870 0.135 0.000 1.094 104 L CA 0.615 55.524 54.840 0.116 0.000 0.790 104 L CB -0.076 42.017 42.059 0.057 0.000 0.932 104 L HN -0.075 nan 8.230 nan 0.000 0.447 105 F N -1.691 118.470 119.950 0.352 0.000 2.695 105 F HA 0.051 4.578 4.527 -0.001 0.000 0.303 105 F C 1.796 177.969 175.800 0.621 0.000 1.091 105 F CA -0.251 58.104 58.000 0.592 0.000 1.300 105 F CB 0.206 39.555 39.000 0.581 0.000 1.071 105 F HN -0.104 nan 8.300 nan 0.000 0.578 106 L N 1.830 123.422 121.223 0.616 0.000 1.997 106 L HA -0.160 4.180 4.340 0.000 0.000 0.216 106 L C -0.597 176.376 176.870 0.172 0.000 1.074 106 L CA 2.374 57.481 54.840 0.445 0.000 0.763 106 L CB -1.613 40.603 42.059 0.261 0.000 0.890 106 L HN -0.068 nan 8.230 nan 0.000 0.434 107 P HA -0.128 nan 4.420 nan 0.000 0.228 107 P C 0.263 177.302 177.300 -0.434 0.000 1.151 107 P CA 1.442 64.303 63.100 -0.397 0.000 0.770 107 P CB -0.054 31.179 31.700 -0.779 0.000 0.786 108 Y N -3.217 117.230 120.300 0.244 0.000 2.430 108 Y HA 0.198 4.749 4.550 0.002 0.000 0.254 108 Y C 1.239 177.263 175.900 0.208 0.000 1.088 108 Y CA -0.670 57.570 58.100 0.232 0.000 1.267 108 Y CB -0.603 38.084 38.460 0.379 0.000 1.204 108 Y HN -0.337 nan 8.280 nan 0.000 0.515 109 V N 2.647 122.736 119.914 0.291 0.000 2.975 109 V HA -0.176 3.944 4.120 0.000 0.000 0.300 109 V C 0.452 176.658 176.094 0.187 0.000 1.186 109 V CA 1.431 63.746 62.300 0.025 0.000 1.311 109 V CB 0.771 32.269 31.823 -0.540 0.000 0.917 109 V HN 0.445 nan 8.190 nan 0.000 0.512 110 D N 3.338 123.837 120.400 0.165 0.000 2.602 110 D HA 0.210 4.850 4.640 0.000 0.000 0.284 110 D C 0.305 176.848 176.300 0.405 0.000 1.065 110 D CA 0.163 54.319 54.000 0.259 0.000 0.923 110 D CB 0.654 41.537 40.800 0.138 0.000 1.373 110 D HN 0.527 nan 8.370 nan 0.000 0.492 111 K N 0.757 121.295 120.400 0.230 0.000 2.426 111 K HA 0.554 4.874 4.320 0.000 0.000 0.251 111 K C -1.438 175.213 176.600 0.086 0.000 0.941 111 K CA -0.508 55.914 56.287 0.225 0.000 0.808 111 K CB 2.110 34.703 32.500 0.155 0.000 1.265 111 K HN -0.136 nan 8.250 nan 0.000 0.432 112 L N 4.421 125.662 121.223 0.030 0.000 2.316 112 L HA 0.376 4.716 4.340 0.000 0.000 0.280 112 L C -1.196 175.769 176.870 0.158 0.000 1.006 112 L CA -0.853 54.046 54.840 0.098 0.000 0.836 112 L CB 0.875 42.901 42.059 -0.055 0.000 1.221 112 L HN 0.593 nan 8.230 nan 0.000 0.418 113 Y N 4.378 124.849 120.300 0.284 0.000 2.802 113 Y HA 0.412 4.962 4.550 0.000 0.000 0.330 113 Y C 0.213 176.274 175.900 0.268 0.000 1.193 113 Y CA -0.375 57.911 58.100 0.309 0.000 1.427 113 Y CB 0.056 38.739 38.460 0.371 0.000 1.357 113 Y HN 0.407 nan 8.280 nan 0.000 0.501 114 I N 2.208 122.977 120.570 0.331 0.000 2.321 114 I HA 0.273 4.443 4.170 0.000 0.000 0.291 114 I C 0.104 176.383 176.117 0.270 0.000 0.998 114 I CA -0.374 61.054 61.300 0.213 0.000 1.227 114 I CB 1.362 39.455 38.000 0.155 0.000 1.368 114 I HN 0.311 nan 8.210 nan 0.000 0.466 115 T N 6.286 120.952 114.554 0.187 0.000 2.837 115 T HA 0.401 4.751 4.350 0.000 0.000 0.285 115 T C -0.280 174.439 174.700 0.031 0.000 0.984 115 T CA -0.789 61.405 62.100 0.156 0.000 1.049 115 T CB 0.884 69.832 68.868 0.132 0.000 0.947 115 T HN 0.434 nan 8.240 nan 0.000 0.472 116 K N 2.898 123.332 120.400 0.056 0.000 2.483 116 K HA 0.458 4.778 4.320 0.000 0.000 0.256 116 K C -1.105 175.396 176.600 -0.165 0.000 0.961 116 K CA -0.748 55.519 56.287 -0.033 0.000 0.873 116 K CB 1.327 33.871 32.500 0.074 0.000 1.107 116 K HN 0.344 nan 8.250 nan 0.000 0.432 117 I N 3.677 124.071 120.570 -0.293 0.000 2.337 117 I HA 0.041 4.211 4.170 0.000 0.000 0.291 117 I C 0.670 176.731 176.117 -0.094 0.000 1.046 117 I CA -0.428 60.694 61.300 -0.298 0.000 1.324 117 I CB 0.329 37.977 38.000 -0.587 0.000 1.409 117 I HN 0.497 nan 8.210 nan 0.000 0.494 118 H N 5.888 124.988 119.070 0.051 0.000 3.663 118 H HA 0.120 4.676 4.556 0.000 0.000 0.250 118 H C -0.048 175.293 175.328 0.021 0.000 1.363 118 H CA 0.416 56.487 56.048 0.038 0.000 1.259 118 H CB -0.951 28.863 29.762 0.088 0.000 1.435 118 H HN 0.501 nan 8.280 nan 0.000 0.692 119 H N -0.482 118.496 119.070 -0.153 0.000 2.946 119 H HA 0.595 5.151 4.556 -0.000 0.000 0.365 119 H C -1.081 173.926 175.328 -0.535 0.000 1.197 119 H CA -0.880 54.913 56.048 -0.425 0.000 1.131 119 H CB 2.367 31.633 29.762 -0.827 0.000 1.849 119 H HN 0.199 nan 8.280 nan 0.000 0.555 120 A N 3.610 125.721 122.820 -1.183 0.000 2.316 120 A HA 0.486 4.806 4.320 0.000 0.000 0.324 120 A C -1.287 175.901 177.584 -0.659 0.000 1.375 120 A CA -0.482 51.150 52.037 -0.674 0.000 0.882 120 A CB -0.557 18.199 19.000 -0.407 0.000 1.152 120 A HN 0.384 nan 8.150 nan 0.000 0.512 121 F N 0.223 120.172 119.950 -0.001 0.000 2.411 121 F HA 0.536 5.063 4.527 0.000 0.000 0.324 121 F C 0.833 176.666 175.800 0.056 0.000 1.086 121 F CA -0.700 57.358 58.000 0.097 0.000 1.028 121 F CB 1.016 40.115 39.000 0.165 0.000 1.284 121 F HN 0.548 nan 8.300 nan 0.000 0.501 122 E N 0.512 120.875 120.200 0.273 0.000 2.152 122 E HA 0.523 4.873 4.350 0.000 0.000 0.285 122 E C -0.465 176.189 176.600 0.089 0.000 1.043 122 E CA -0.149 56.347 56.400 0.159 0.000 0.839 122 E CB 0.637 30.412 29.700 0.125 0.000 1.069 122 E HN 0.711 nan 8.360 nan 0.000 0.399 123 G N 1.851 110.675 108.800 0.040 0.000 2.667 123 G HA2 0.482 4.442 3.960 0.000 0.000 0.298 123 G HA3 0.482 4.442 3.960 0.000 0.000 0.298 123 G C 0.096 174.983 174.900 -0.023 0.000 1.377 123 G CA 0.030 45.067 45.100 -0.105 0.000 0.964 123 G HN 0.463 nan 8.290 nan 0.000 0.493 124 D N -0.536 119.858 120.400 -0.010 0.000 2.197 124 D HA 0.204 4.844 4.640 0.000 0.000 0.212 124 D C 1.699 178.125 176.300 0.211 0.000 0.963 124 D CA 1.558 55.639 54.000 0.136 0.000 0.864 124 D CB -0.531 40.309 40.800 0.066 0.000 1.009 124 D HN 0.901 nan 8.370 nan 0.000 0.479 125 T N -2.694 111.862 114.554 0.004 0.000 2.904 125 T HA 0.541 4.891 4.350 0.000 0.000 0.290 125 T C -0.528 174.103 174.700 -0.114 0.000 1.018 125 T CA -0.504 61.636 62.100 0.067 0.000 1.075 125 T CB 1.125 69.998 68.868 0.009 0.000 0.986 125 T HN 0.184 nan 8.240 nan 0.000 0.523 126 F N 0.132 120.141 119.950 0.098 0.000 2.692 126 F HA 0.637 5.164 4.527 -0.000 0.000 0.320 126 F C -0.734 175.178 175.800 0.188 0.000 1.123 126 F CA -1.699 56.382 58.000 0.136 0.000 0.961 126 F CB 1.687 40.744 39.000 0.095 0.000 1.383 126 F HN 0.691 nan 8.300 nan 0.000 0.483 127 F N 3.417 123.495 119.950 0.214 0.000 2.420 127 F HA 0.658 5.184 4.527 -0.000 0.000 0.342 127 F C -2.400 173.436 175.800 0.059 0.000 1.113 127 F CA -2.919 55.121 58.000 0.067 0.000 1.059 127 F CB 0.990 39.971 39.000 -0.032 0.000 1.128 127 F HN 0.116 nan 8.300 nan 0.000 0.475 128 P HA 0.058 nan 4.420 nan 0.000 0.267 128 P C -1.069 175.962 177.300 -0.448 0.000 1.200 128 P CA 0.071 62.891 63.100 -0.466 0.000 0.772 128 P CB 0.476 31.899 31.700 -0.460 0.000 0.855 129 E N 1.622 121.715 120.200 -0.178 0.000 2.349 129 E HA 0.440 4.790 4.350 0.000 0.000 0.265 129 E C -0.199 176.357 176.600 -0.074 0.000 1.064 129 E CA -0.226 56.125 56.400 -0.082 0.000 0.886 129 E CB 0.570 30.252 29.700 -0.030 0.000 1.036 129 E HN 0.387 nan 8.360 nan 0.000 0.413 130 M N 1.056 120.637 119.600 -0.031 0.000 2.484 130 M HA 0.288 4.768 4.480 0.000 0.000 0.289 130 M C -0.295 176.019 176.300 0.023 0.000 1.206 130 M CA -0.644 54.651 55.300 -0.008 0.000 0.892 130 M CB 2.007 34.571 32.600 -0.061 0.000 1.712 130 M HN 0.648 nan 8.290 nan 0.000 0.462 135 W N 1.569 122.816 121.300 -0.088 0.000 1.836 135 W HA 0.607 5.267 4.660 -0.001 0.000 0.628 135 W C 0.833 177.377 176.519 0.041 0.000 1.626 135 W CA 0.325 57.651 57.345 -0.031 0.000 1.714 135 W CB -0.292 29.137 29.460 -0.052 0.000 3.166 135 W HN 0.520 nan 8.180 nan 0.000 0.772 136 K N 1.005 121.651 120.400 0.410 0.000 2.613 136 K HA 0.398 4.718 4.320 0.000 0.000 0.248 136 K C -1.093 175.775 176.600 0.446 0.000 0.959 136 K CA -0.721 55.749 56.287 0.304 0.000 0.855 136 K CB 1.038 33.615 32.500 0.129 0.000 1.143 136 K HN 0.420 nan 8.250 nan 0.000 0.437 137 E N 1.831 122.297 120.200 0.443 0.000 2.259 137 E HA 0.269 4.619 4.350 0.000 0.000 0.281 137 E C 0.415 177.092 176.600 0.128 0.000 1.037 137 E CA -0.061 56.502 56.400 0.272 0.000 0.854 137 E CB 1.585 31.445 29.700 0.267 0.000 1.051 137 E HN 0.460 nan 8.360 nan 0.000 0.409 138 V N 6.029 125.989 119.914 0.075 0.000 3.379 138 V HA 0.336 4.456 4.120 0.000 0.000 0.249 138 V C -0.452 175.743 176.094 0.168 0.000 1.184 138 V CA 0.326 62.689 62.300 0.104 0.000 1.106 138 V CB 0.162 32.042 31.823 0.094 0.000 0.826 138 V HN 0.597 nan 8.190 nan 0.000 0.465 139 F N -0.392 119.516 119.950 -0.071 0.000 2.613 139 F HA 0.757 5.284 4.527 0.000 0.000 0.310 139 F C -1.224 174.526 175.800 -0.083 0.000 1.085 139 F CA -0.768 57.202 58.000 -0.049 0.000 0.945 139 F CB 2.178 41.166 39.000 -0.020 0.000 1.298 139 F HN -0.192 nan 8.300 nan 0.000 0.455 140 V N 4.351 123.620 119.914 -1.074 0.000 2.823 140 V HA 0.504 4.624 4.120 0.000 0.000 0.296 140 V C -1.870 173.686 176.094 -0.897 0.000 1.250 140 V CA -0.072 61.752 62.300 -0.792 0.000 0.939 140 V CB 1.798 33.391 31.823 -0.383 0.000 1.062 140 V HN 0.943 nan 8.190 nan 0.000 0.433 141 E N 5.170 125.021 120.200 -0.582 0.000 2.343 141 E HA 0.444 4.794 4.350 0.000 0.000 0.278 141 E C -1.465 174.933 176.600 -0.336 0.000 0.910 141 E CA -0.863 55.345 56.400 -0.320 0.000 0.757 141 E CB 2.206 31.868 29.700 -0.064 0.000 1.218 141 E HN 0.692 nan 8.360 nan 0.000 0.435 142 K N 2.132 122.243 120.400 -0.482 0.000 2.298 142 K HA 0.350 4.670 4.320 0.000 0.000 0.280 142 K C -0.040 176.020 176.600 -0.899 0.000 1.032 142 K CA -0.037 55.634 56.287 -1.027 0.000 0.958 142 K CB 0.825 32.662 32.500 -1.105 0.000 0.978 142 K HN 0.608 nan 8.250 nan 0.000 0.472 143 G N 3.082 111.061 108.800 -1.369 0.000 2.432 143 G HA2 0.166 4.126 3.960 0.000 0.000 0.257 143 G HA3 0.166 4.126 3.960 0.000 0.000 0.257 143 G C -0.683 173.615 174.900 -1.004 0.000 1.238 143 G CA -0.674 43.552 45.100 -1.457 0.000 0.838 143 G HN 0.570 nan 8.290 nan 0.000 0.547 144 L N 2.238 123.188 121.223 -0.454 0.000 2.638 144 L HA 0.201 4.541 4.340 0.000 0.000 0.273 144 L C 0.755 177.541 176.870 -0.140 0.000 1.147 144 L CA 0.251 54.961 54.840 -0.215 0.000 0.941 144 L CB -0.161 41.873 42.059 -0.041 0.000 1.251 144 L HN 0.337 nan 8.230 nan 0.000 0.479 145 T N 5.336 119.794 114.554 -0.160 0.000 2.739 145 T HA 0.300 4.650 4.350 0.000 0.000 0.298 145 T C -0.186 174.499 174.700 -0.025 0.000 0.929 145 T CA -0.403 61.667 62.100 -0.051 0.000 1.014 145 T CB 0.239 69.064 68.868 -0.071 0.000 0.914 145 T HN 0.580 nan 8.240 nan 0.000 0.509 146 D N 2.238 122.644 120.400 0.009 0.000 2.602 146 D HA 0.320 4.960 4.640 0.000 0.000 0.228 146 D C 1.241 177.535 176.300 -0.011 0.000 1.202 146 D CA -0.577 53.423 54.000 0.001 0.000 1.084 146 D CB 0.540 41.351 40.800 0.018 0.000 1.204 146 D HN 0.335 nan 8.370 nan 0.000 0.629 147 E N -0.249 119.946 120.200 -0.008 0.000 2.166 147 E HA -0.000 4.350 4.350 0.000 0.000 0.192 147 E C 1.213 177.804 176.600 -0.015 0.000 0.967 147 E CA 0.619 57.007 56.400 -0.020 0.000 0.840 147 E CB 0.253 29.944 29.700 -0.014 0.000 0.795 147 E HN -0.051 nan 8.360 nan 0.000 0.470 148 K N 0.634 121.039 120.400 0.007 0.000 2.426 148 K HA 0.131 4.451 4.320 0.000 0.000 0.193 148 K C -0.292 176.335 176.600 0.045 0.000 1.028 148 K CA 0.321 56.621 56.287 0.021 0.000 1.047 148 K CB 0.341 32.858 32.500 0.029 0.000 0.821 148 K HN -0.054 nan 8.250 nan 0.000 0.513 149 N N 1.510 120.243 118.700 0.055 0.000 2.818 149 N HA 0.193 4.933 4.740 0.000 0.000 0.301 149 N C -2.644 172.910 175.510 0.073 0.000 1.821 149 N CA -1.252 51.867 53.050 0.114 0.000 0.930 149 N CB 1.508 40.117 38.487 0.204 0.000 1.263 149 N HN -0.049 nan 8.380 nan 0.000 0.487 150 P HA 0.128 nan 4.420 nan 0.000 0.238 150 P C -1.152 175.834 177.300 -0.523 0.000 1.714 150 P CA 0.527 63.464 63.100 -0.272 0.000 0.908 150 P CB -0.542 30.928 31.700 -0.384 0.000 1.893 151 Y N -2.330 118.023 120.300 0.090 0.000 2.573 151 Y HA 0.305 4.855 4.550 0.000 0.000 0.328 151 Y C 0.162 176.159 175.900 0.162 0.000 1.170 151 Y CA -1.085 57.079 58.100 0.107 0.000 1.078 151 Y CB 1.157 39.685 38.460 0.114 0.000 1.341 151 Y HN -0.317 nan 8.280 nan 0.000 0.459 152 T N 3.101 117.835 114.554 0.300 0.000 2.744 152 T HA 0.669 5.019 4.350 0.000 0.000 0.291 152 T C -1.366 173.346 174.700 0.020 0.000 0.957 152 T CA -0.127 62.043 62.100 0.117 0.000 1.002 152 T CB -0.309 68.672 68.868 0.187 0.000 0.919 152 T HN 0.528 nan 8.240 nan 0.000 0.468 153 Y N 2.406 122.498 120.300 -0.347 0.000 2.571 153 Y HA 0.725 5.275 4.550 -0.000 0.000 0.341 153 Y C -2.164 173.418 175.900 -0.529 0.000 1.076 153 Y CA -1.729 56.084 58.100 -0.479 0.000 1.029 153 Y CB 0.993 39.186 38.460 -0.445 0.000 1.308 153 Y HN 0.459 nan 8.280 nan 0.000 0.461 154 Y N 0.956 120.950 120.300 -0.509 0.000 2.485 154 Y HA 0.504 5.054 4.550 -0.000 0.000 0.345 154 Y C -1.026 174.551 175.900 -0.539 0.000 0.998 154 Y CA -1.896 55.852 58.100 -0.587 0.000 1.059 154 Y CB 1.483 39.702 38.460 -0.401 0.000 1.234 154 Y HN 0.625 nan 8.280 nan 0.000 0.461 155 Y N 2.690 122.825 120.300 -0.275 0.000 2.359 155 Y HA 0.311 4.862 4.550 0.000 0.000 0.334 155 Y C 0.218 175.920 175.900 -0.331 0.000 1.058 155 Y CA -0.108 57.841 58.100 -0.253 0.000 1.244 155 Y CB 0.473 38.670 38.460 -0.438 0.000 1.187 155 Y HN 0.443 nan 8.280 nan 0.000 0.510 156 H N 2.760 121.912 119.070 0.137 0.000 2.589 156 H HA 0.436 4.992 4.556 -0.000 0.000 0.335 156 H C -1.006 174.175 175.328 -0.244 0.000 1.019 156 H CA -0.646 55.345 56.048 -0.095 0.000 1.213 156 H CB 1.842 31.585 29.762 -0.031 0.000 1.472 156 H HN 0.401 nan 8.280 nan 0.000 0.508 157 V N 4.480 124.213 119.914 -0.303 0.000 2.547 157 V HA 0.308 4.428 4.120 0.000 0.000 0.299 157 V C -0.936 174.796 176.094 -0.603 0.000 1.040 157 V CA -0.692 61.403 62.300 -0.342 0.000 0.913 157 V CB 1.274 33.029 31.823 -0.114 0.000 0.992 157 V HN 0.588 nan 8.190 nan 0.000 0.449 158 Y N 1.643 121.980 120.300 0.062 0.000 2.361 158 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 158 Y C 0.064 176.174 175.900 0.351 0.000 1.044 158 Y CA -0.752 57.476 58.100 0.212 0.000 1.085 158 Y CB 1.707 40.296 38.460 0.215 0.000 1.194 158 Y HN 0.613 nan 8.280 nan 0.000 0.438 159 E N 1.560 122.040 120.200 0.468 0.000 2.222 159 E HA 0.396 4.746 4.350 0.000 0.000 0.267 159 E C -0.969 175.699 176.600 0.114 0.000 0.963 159 E CA -1.466 55.147 56.400 0.354 0.000 0.837 159 E CB 1.824 31.610 29.700 0.142 0.000 1.183 159 E HN 0.393 nan 8.360 nan 0.000 0.403 160 K N 1.521 121.710 120.400 -0.350 0.000 2.489 160 K HA -0.085 4.235 4.320 0.000 0.000 0.278 160 K C -0.286 176.049 176.600 -0.442 0.000 1.000 160 K CA 0.145 55.891 56.287 -0.901 0.000 1.012 160 K CB 0.466 32.533 32.500 -0.721 0.000 0.903 160 K HN 0.235 nan 8.250 nan 0.000 0.485 161 Q N 2.833 122.352 119.800 -0.468 0.000 2.296 161 Q HA 0.012 4.352 4.340 0.000 0.000 0.262 161 Q C -0.066 175.820 176.000 -0.190 0.000 0.981 161 Q CA 0.459 56.127 55.803 -0.226 0.000 0.905 161 Q CB 1.210 29.844 28.738 -0.173 0.000 1.186 161 Q HN 0.622 nan 8.270 nan 0.000 0.399 162 Q N 2.730 122.460 119.800 -0.117 0.000 2.843 162 Q HA 0.706 5.046 4.340 0.000 0.000 0.326 162 Q C -1.054 174.901 176.000 -0.075 0.000 1.140 162 Q CA 0.837 56.585 55.803 -0.091 0.000 0.606 162 Q CB 0.293 28.996 28.738 -0.059 0.000 4.882 162 Q HN 0.706 nan 8.270 nan 0.000 0.366 163 L N -2.272 118.920 121.223 -0.051 0.000 3.733 163 L HA 0.561 4.901 4.340 0.000 0.000 0.246 163 L C -1.062 175.790 176.870 -0.029 0.000 1.003 163 L CA -0.637 54.178 54.840 -0.040 0.000 1.051 163 L CB -0.671 41.361 42.059 -0.046 0.000 1.704 163 L HN 0.612 nan 8.230 nan 0.000 0.456 164 V N 1.739 121.640 119.914 -0.022 0.000 2.455 164 V HA 0.715 4.835 4.120 0.000 0.000 0.273 164 V C -0.770 175.314 176.094 -0.016 0.000 1.045 164 V CA -1.477 60.813 62.300 -0.017 0.000 0.976 164 V CB 0.299 32.114 31.823 -0.012 0.000 0.993 164 V HN 1.019 nan 8.190 nan 0.000 0.475 165 P HA 0.398 nan 4.420 nan 0.000 0.260 165 P C 0.508 177.801 177.300 -0.012 0.000 1.172 165 P CA 0.710 63.801 63.100 -0.014 0.000 0.760 165 P CB 0.086 31.778 31.700 -0.012 0.000 0.773 166 R N 0.000 120.493 120.500 -0.011 0.000 2.786 166 R HA 0.000 4.340 4.340 0.000 0.000 0.208 166 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 166 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535