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 1f5p_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIVDTGSVAP LSAAEKTKIR SAWAPVYSTY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGLTT ADQLKKSADV RWHAERIINA VNDAVASMDD TEKMSMKLRD DATA SEQUENCE LSGKHAKSFQ VDPQYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 I N 1.216 121.790 120.570 0.006 0.000 2.342 2 I HA 0.418 4.588 4.170 0.001 0.000 0.291 2 I C 0.697 176.804 176.117 -0.017 0.000 1.010 2 I CA -0.843 60.450 61.300 -0.011 0.000 1.308 2 I CB 1.510 39.507 38.000 -0.005 0.000 1.400 2 I HN 0.242 nan 8.210 nan 0.000 0.488 3 V N 2.576 122.472 119.914 -0.030 0.000 2.881 3 V HA 0.615 4.736 4.120 0.001 0.000 0.316 3 V C -0.336 175.736 176.094 -0.037 0.000 1.070 3 V CA -0.569 61.713 62.300 -0.030 0.000 0.976 3 V CB 1.957 33.762 31.823 -0.030 0.000 1.038 3 V HN 0.828 nan 8.190 nan 0.000 0.446 4 D N -0.417 119.963 120.400 -0.033 0.000 2.620 4 D HA 0.278 4.919 4.640 0.001 0.000 0.260 4 D C 0.180 176.463 176.300 -0.029 0.000 1.367 4 D CA -0.070 53.912 54.000 -0.030 0.000 0.805 4 D CB 0.543 41.336 40.800 -0.013 0.000 1.096 4 D HN 0.634 nan 8.370 nan 0.000 0.488 5 T N -1.112 113.423 114.554 -0.031 0.000 2.883 5 T HA 0.651 5.001 4.350 0.001 0.000 0.301 5 T C 0.579 175.263 174.700 -0.027 0.000 1.158 5 T CA -0.062 62.022 62.100 -0.027 0.000 1.007 5 T CB 1.983 70.835 68.868 -0.027 0.000 1.186 5 T HN 0.289 nan 8.240 nan 0.000 0.499 6 G N 1.953 110.739 108.800 -0.023 0.000 2.543 6 G HA2 -0.084 3.876 3.960 0.001 0.000 0.286 6 G HA3 -0.084 3.876 3.960 0.001 0.000 0.286 6 G C 0.096 174.980 174.900 -0.027 0.000 1.153 6 G CA 0.436 45.522 45.100 -0.023 0.000 0.968 6 G HN 1.403 nan 8.290 nan 0.000 0.544 7 S N -1.653 114.029 115.700 -0.028 0.000 2.596 7 S HA 0.771 5.241 4.470 0.001 0.000 0.270 7 S C -0.853 173.726 174.600 -0.034 0.000 1.155 7 S CA 0.668 58.848 58.200 -0.033 0.000 0.827 7 S CB 1.615 64.798 63.200 -0.029 0.000 1.130 7 S HN 2.232 nan 8.310 nan 0.000 0.467 8 V N 0.556 120.446 119.914 -0.040 0.000 2.925 8 V HA 0.995 5.116 4.120 0.001 0.000 0.311 8 V C 0.138 176.208 176.094 -0.039 0.000 1.104 8 V CA -0.642 61.634 62.300 -0.040 0.000 0.954 8 V CB 0.912 32.705 31.823 -0.051 0.000 1.022 8 V HN 1.338 nan 8.190 nan 0.000 0.427 9 A N 4.270 127.070 122.820 -0.033 0.000 2.507 9 A HA 0.624 4.944 4.320 0.001 0.000 0.235 9 A C -2.105 175.458 177.584 -0.035 0.000 1.070 9 A CA -0.641 51.378 52.037 -0.029 0.000 0.768 9 A CB -0.856 18.130 19.000 -0.023 0.000 1.011 9 A HN 0.885 nan 8.150 nan 0.000 0.502 10 P HA 0.180 nan 4.420 nan 0.000 0.269 10 P C -0.589 176.690 177.300 -0.035 0.000 1.215 10 P CA -0.019 63.059 63.100 -0.037 0.000 0.780 10 P CB 0.317 31.999 31.700 -0.031 0.000 0.898 11 L N 1.577 122.775 121.223 -0.042 0.000 2.416 11 L HA 0.146 4.486 4.340 0.001 0.000 0.272 11 L C 1.029 177.884 176.870 -0.025 0.000 1.161 11 L CA -0.034 54.784 54.840 -0.037 0.000 0.845 11 L CB 0.321 42.350 42.059 -0.049 0.000 1.119 11 L HN 0.487 nan 8.230 nan 0.000 0.464 12 S N 1.995 117.686 115.700 -0.015 0.000 2.610 12 S HA 0.393 4.863 4.470 0.001 0.000 0.273 12 S C 1.058 175.655 174.600 -0.005 0.000 1.274 12 S CA -0.270 57.925 58.200 -0.009 0.000 1.023 12 S CB 1.790 64.987 63.200 -0.004 0.000 0.962 12 S HN 0.700 nan 8.310 nan 0.000 0.523 13 A N 2.472 125.290 122.820 -0.003 0.000 1.948 13 A HA 0.006 4.327 4.320 0.001 0.000 0.220 13 A C 2.359 179.947 177.584 0.007 0.000 1.177 13 A CA 2.120 54.157 52.037 0.000 0.000 0.636 13 A CB -1.666 17.334 19.000 0.001 0.000 0.815 13 A HN 1.385 nan 8.150 nan 0.000 0.449 14 A N -0.267 122.558 122.820 0.008 0.000 1.877 14 A HA -0.174 4.146 4.320 0.001 0.000 0.216 14 A C 1.923 179.520 177.584 0.021 0.000 1.186 14 A CA 1.646 53.691 52.037 0.014 0.000 0.620 14 A CB -0.581 18.426 19.000 0.013 0.000 0.822 14 A HN 0.645 nan 8.150 nan 0.000 0.443 15 E N 0.029 120.240 120.200 0.018 0.000 2.051 15 E HA -0.211 4.140 4.350 0.001 0.000 0.192 15 E C 2.070 178.691 176.600 0.034 0.000 0.991 15 E CA 1.459 57.876 56.400 0.028 0.000 0.799 15 E CB -0.209 29.501 29.700 0.016 0.000 0.748 15 E HN 0.585 nan 8.360 nan 0.000 0.449 16 K N 0.264 120.674 120.400 0.017 0.000 2.044 16 K HA -0.139 4.181 4.320 0.001 0.000 0.210 16 K C 2.337 178.957 176.600 0.035 0.000 1.049 16 K CA 1.729 58.024 56.287 0.014 0.000 0.927 16 K CB -0.298 32.201 32.500 -0.002 0.000 0.713 16 K HN 0.067 nan 8.250 nan 0.000 0.443 17 T N 1.500 116.074 114.554 0.033 0.000 2.746 17 T HA -0.129 4.222 4.350 0.001 0.000 0.267 17 T C 1.683 176.416 174.700 0.055 0.000 1.039 17 T CA 1.328 63.453 62.100 0.040 0.000 1.142 17 T CB -0.066 68.820 68.868 0.031 0.000 0.866 17 T HN 0.257 nan 8.240 nan 0.000 0.444 18 K N 0.629 121.063 120.400 0.056 0.000 2.026 18 K HA -0.008 4.313 4.320 0.001 0.000 0.208 18 K C 2.247 178.903 176.600 0.094 0.000 1.048 18 K CA 1.200 57.526 56.287 0.065 0.000 0.929 18 K CB -0.390 32.147 32.500 0.062 0.000 0.713 18 K HN 0.337 nan 8.250 nan 0.000 0.439 19 I N 1.097 121.742 120.570 0.124 0.000 2.127 19 I HA -0.323 3.848 4.170 0.001 0.000 0.241 19 I C 2.463 178.700 176.117 0.201 0.000 1.075 19 I CA 1.435 62.853 61.300 0.198 0.000 1.334 19 I CB -0.381 37.727 38.000 0.181 0.000 1.040 19 I HN 0.162 nan 8.210 nan 0.000 0.405 20 R N 0.456 121.043 120.500 0.146 0.000 2.103 20 R HA -0.156 4.184 4.340 0.001 0.000 0.242 20 R C 2.494 178.903 176.300 0.182 0.000 1.142 20 R CA 1.867 58.068 56.100 0.168 0.000 0.960 20 R CB -0.515 29.847 30.300 0.105 0.000 0.858 20 R HN 0.345 nan 8.270 nan 0.000 0.439 21 S N 0.811 116.586 115.700 0.125 0.000 2.345 21 S HA -0.104 4.367 4.470 0.001 0.000 0.220 21 S C 2.163 176.817 174.600 0.090 0.000 1.031 21 S CA 1.148 59.403 58.200 0.091 0.000 0.996 21 S CB -0.263 62.973 63.200 0.060 0.000 0.882 21 S HN 0.490 nan 8.310 nan 0.000 0.445 22 A N 0.859 123.730 122.820 0.085 0.000 1.978 22 A HA -0.135 4.185 4.320 0.001 0.000 0.220 22 A C 1.834 179.475 177.584 0.094 0.000 1.170 22 A CA 1.093 53.152 52.037 0.036 0.000 0.636 22 A CB -0.780 18.194 19.000 -0.043 0.000 0.810 22 A HN 0.784 nan 8.150 nan 0.000 0.448 23 W N 0.258 121.545 121.300 -0.022 0.000 2.452 23 W HA -0.050 4.611 4.660 0.000 0.000 0.313 23 W C 2.457 179.023 176.519 0.078 0.000 1.176 23 W CA 1.290 58.654 57.345 0.031 0.000 1.350 23 W CB -0.384 29.123 29.460 0.079 0.000 1.148 23 W HN 0.437 nan 8.180 nan 0.000 0.498 24 A N 1.685 124.571 122.820 0.109 0.000 1.916 24 A HA -0.312 4.009 4.320 0.001 0.000 0.224 24 A C -0.284 177.260 177.584 -0.067 0.000 1.366 24 A CA 3.070 55.125 52.037 0.030 0.000 0.692 24 A CB -2.373 16.676 19.000 0.082 0.000 0.841 24 A HN 0.288 nan 8.150 nan 0.000 0.480 25 P HA -0.093 nan 4.420 nan 0.000 0.215 25 P C 1.657 178.865 177.300 -0.154 0.000 1.157 25 P CA 1.507 64.555 63.100 -0.086 0.000 0.868 25 P CB -0.160 31.502 31.700 -0.062 0.000 0.788 26 V N -1.412 118.351 119.914 -0.251 0.000 2.343 26 V HA -0.262 3.858 4.120 0.001 0.000 0.247 26 V C 2.312 178.185 176.094 -0.369 0.000 1.051 26 V CA 1.748 63.847 62.300 -0.335 0.000 1.036 26 V CB -1.353 30.185 31.823 -0.475 0.000 0.654 26 V HN 0.049 nan 8.190 nan 0.000 0.451 27 Y N 1.229 121.110 120.300 -0.698 0.000 2.293 27 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 27 Y C 2.710 178.574 175.900 -0.060 0.000 1.137 27 Y CA 1.250 59.105 58.100 -0.409 0.000 1.202 27 Y CB -0.389 37.797 38.460 -0.457 0.000 0.990 27 Y HN 0.207 nan 8.280 nan 0.000 0.537 28 S N -0.855 114.768 115.700 -0.128 0.000 2.440 28 S HA -0.163 4.307 4.470 0.001 0.000 0.240 28 S C 1.167 175.648 174.600 -0.198 0.000 1.014 28 S CA 1.636 59.757 58.200 -0.131 0.000 0.980 28 S CB -0.692 62.462 63.200 -0.077 0.000 0.775 28 S HN 0.667 nan 8.310 nan 0.000 0.499 29 T N -1.520 112.906 114.554 -0.213 0.000 3.823 29 T HA 0.275 4.625 4.350 0.001 0.000 0.261 29 T C 0.748 175.307 174.700 -0.235 0.000 0.983 29 T CA -0.723 61.228 62.100 -0.247 0.000 1.151 29 T CB -0.794 67.975 68.868 -0.164 0.000 1.062 29 T HN 0.417 nan 8.240 nan 0.000 0.542 30 Y N 1.192 121.332 120.300 -0.267 0.000 2.384 30 Y HA -0.032 4.518 4.550 0.000 0.000 0.289 30 Y C 1.922 177.783 175.900 -0.065 0.000 1.152 30 Y CA 1.040 59.044 58.100 -0.160 0.000 1.258 30 Y CB -0.557 37.807 38.460 -0.159 0.000 0.979 30 Y HN 0.242 nan 8.280 nan 0.000 0.549 31 E N 0.862 120.760 120.200 -0.504 0.000 2.038 31 E HA -0.164 4.186 4.350 0.001 0.000 0.195 31 E C 1.984 178.529 176.600 -0.090 0.000 1.000 31 E CA 2.035 58.263 56.400 -0.287 0.000 0.803 31 E CB -0.855 28.624 29.700 -0.368 0.000 0.750 31 E HN 0.635 nan 8.360 nan 0.000 0.448 32 T N 1.502 115.990 114.554 -0.109 0.000 2.706 32 T HA -0.053 4.298 4.350 0.001 0.000 0.255 32 T C 2.275 176.969 174.700 -0.011 0.000 1.048 32 T CA 1.310 63.377 62.100 -0.054 0.000 1.153 32 T CB -0.408 68.418 68.868 -0.070 0.000 0.865 32 T HN 0.068 nan 8.240 nan 0.000 0.414 33 S N 1.537 117.227 115.700 -0.016 0.000 2.378 33 S HA -0.190 4.280 4.470 0.001 0.000 0.229 33 S C 2.429 177.073 174.600 0.074 0.000 1.052 33 S CA 1.544 59.754 58.200 0.017 0.000 1.084 33 S CB -1.260 61.934 63.200 -0.011 0.000 0.950 33 S HN 0.666 nan 8.310 nan 0.000 0.440 34 G N 1.282 110.151 108.800 0.116 0.000 2.446 34 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 34 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 34 G C 1.478 176.453 174.900 0.125 0.000 1.168 34 G CA 1.210 46.403 45.100 0.156 0.000 0.771 34 G HN 0.444 nan 8.290 nan 0.000 0.551 35 V N 1.296 121.263 119.914 0.090 0.000 2.295 35 V HA -0.180 3.940 4.120 0.001 0.000 0.246 35 V C 2.597 178.724 176.094 0.055 0.000 1.049 35 V CA 2.178 64.515 62.300 0.061 0.000 1.024 35 V CB -0.457 31.381 31.823 0.025 0.000 0.648 35 V HN 0.303 nan 8.190 nan 0.000 0.447 36 D N 0.137 120.568 120.400 0.051 0.000 2.092 36 D HA -0.161 4.480 4.640 0.001 0.000 0.193 36 D C 2.129 178.484 176.300 0.091 0.000 0.994 36 D CA 1.705 55.737 54.000 0.054 0.000 0.828 36 D CB -0.205 40.620 40.800 0.041 0.000 0.963 36 D HN 0.404 nan 8.370 nan 0.000 0.450 37 I N 0.580 121.217 120.570 0.113 0.000 2.118 37 I HA -0.278 3.892 4.170 0.001 0.000 0.241 37 I C 2.518 178.756 176.117 0.202 0.000 1.070 37 I CA 0.709 62.101 61.300 0.153 0.000 1.327 37 I CB -0.290 37.806 38.000 0.160 0.000 1.034 37 I HN 0.024 nan 8.210 nan 0.000 0.405 38 L N 0.581 121.919 121.223 0.191 0.000 2.046 38 L HA -0.143 4.197 4.340 0.001 0.000 0.208 38 L C 2.359 179.364 176.870 0.225 0.000 1.077 38 L CA 1.709 56.697 54.840 0.246 0.000 0.747 38 L CB -0.467 41.716 42.059 0.207 0.000 0.896 38 L HN -0.009 nan 8.230 nan 0.000 0.432 39 V N -0.441 119.545 119.914 0.119 0.000 2.427 39 V HA -0.281 3.839 4.120 0.001 0.000 0.248 39 V C 2.615 178.793 176.094 0.140 0.000 1.051 39 V CA 1.949 64.296 62.300 0.079 0.000 1.048 39 V CB -0.673 31.160 31.823 0.017 0.000 0.666 39 V HN 0.485 nan 8.190 nan 0.000 0.456 40 K N -0.326 120.166 120.400 0.152 0.000 2.002 40 K HA -0.213 4.108 4.320 0.001 0.000 0.209 40 K C 2.171 178.881 176.600 0.182 0.000 1.048 40 K CA 1.950 58.324 56.287 0.145 0.000 0.930 40 K CB -0.341 32.247 32.500 0.146 0.000 0.714 40 K HN 0.358 nan 8.250 nan 0.000 0.438 41 F N 0.934 120.956 119.950 0.120 0.000 2.065 41 F HA -0.250 4.277 4.527 0.001 0.000 0.298 41 F C 1.904 177.779 175.800 0.126 0.000 1.112 41 F CA 1.674 59.754 58.000 0.135 0.000 1.212 41 F CB -0.736 38.368 39.000 0.174 0.000 0.975 41 F HN 0.103 nan 8.300 nan 0.000 0.476 42 F N 1.390 121.212 119.950 -0.213 0.000 2.075 42 F HA -0.199 4.328 4.527 0.001 0.000 0.297 42 F C 2.803 178.450 175.800 -0.255 0.000 1.113 42 F CA 2.652 60.440 58.000 -0.353 0.000 1.218 42 F CB -0.929 37.947 39.000 -0.206 0.000 0.984 42 F HN 0.140 nan 8.300 nan 0.000 0.472 43 T N -2.416 112.135 114.554 -0.005 0.000 2.833 43 T HA -0.169 4.182 4.350 0.001 0.000 0.269 43 T C 1.890 176.504 174.700 -0.144 0.000 1.054 43 T CA 1.306 63.368 62.100 -0.063 0.000 1.135 43 T CB -0.977 67.911 68.868 0.034 0.000 0.869 43 T HN 0.371 nan 8.240 nan 0.000 0.466 44 S N 0.058 115.677 115.700 -0.134 0.000 2.556 44 S HA 0.196 4.666 4.470 0.001 0.000 0.216 44 S C 0.573 175.074 174.600 -0.165 0.000 0.970 44 S CA -0.457 57.678 58.200 -0.109 0.000 0.912 44 S CB -0.101 63.084 63.200 -0.026 0.000 0.790 44 S HN 0.432 nan 8.310 nan 0.000 0.504 45 T N 3.399 117.755 114.554 -0.330 0.000 3.410 45 T HA 0.378 4.728 4.350 0.001 0.000 0.328 45 T C -2.413 172.041 174.700 -0.409 0.000 1.567 45 T CA -1.072 60.829 62.100 -0.332 0.000 1.626 45 T CB 1.373 69.963 68.868 -0.464 0.000 0.939 45 T HN -0.003 nan 8.240 nan 0.000 0.656 46 P HA -0.175 nan 4.420 nan 0.000 0.216 46 P C 1.772 178.945 177.300 -0.211 0.000 1.157 46 P CA 1.089 64.013 63.100 -0.294 0.000 0.880 46 P CB 0.126 31.722 31.700 -0.174 0.000 0.791 47 A N -0.350 122.413 122.820 -0.096 0.000 2.042 47 A HA -0.196 4.125 4.320 0.001 0.000 0.222 47 A C 2.153 179.724 177.584 -0.021 0.000 1.167 47 A CA 2.249 54.300 52.037 0.023 0.000 0.649 47 A CB -1.486 17.623 19.000 0.183 0.000 0.809 47 A HN 0.271 nan 8.150 nan 0.000 0.457 48 A N -1.612 121.025 122.820 -0.305 0.000 2.348 48 A HA 0.207 4.528 4.320 0.001 0.000 0.224 48 A C 1.762 179.422 177.584 0.127 0.000 1.227 48 A CA 0.552 52.359 52.037 -0.384 0.000 0.885 48 A CB -0.170 18.167 19.000 -1.105 0.000 0.933 48 A HN 0.604 nan 8.150 nan 0.000 0.506 49 Q N 0.494 120.241 119.800 -0.088 0.000 2.170 49 Q HA -0.226 4.114 4.340 0.001 0.000 0.203 49 Q C 1.582 177.747 176.000 0.275 0.000 0.976 49 Q CA 1.664 57.453 55.803 -0.025 0.000 0.858 49 Q CB -0.259 28.172 28.738 -0.512 0.000 0.907 49 Q HN 0.960 nan 8.270 nan 0.000 0.433 50 E N -0.130 120.104 120.200 0.057 0.000 2.472 50 E HA -0.146 4.204 4.350 0.001 0.000 0.200 50 E C 0.831 177.305 176.600 -0.210 0.000 1.046 50 E CA 0.620 56.961 56.400 -0.098 0.000 0.871 50 E CB -0.199 29.337 29.700 -0.274 0.000 0.806 50 E HN 0.338 nan 8.360 nan 0.000 0.533 51 F N -0.038 119.958 119.950 0.077 0.000 2.797 51 F HA 0.209 4.736 4.527 0.000 0.000 0.302 51 F C 0.181 175.818 175.800 -0.272 0.000 1.130 51 F CA -0.060 57.888 58.000 -0.087 0.000 1.387 51 F CB 0.308 39.207 39.000 -0.168 0.000 1.107 51 F HN -0.091 nan 8.300 nan 0.000 0.577 52 F N 0.803 120.778 119.950 0.042 0.000 2.319 52 F HA 0.352 4.879 4.527 0.000 0.000 0.356 52 F C -1.743 173.895 175.800 -0.269 0.000 1.100 52 F CA -2.773 55.048 58.000 -0.299 0.000 1.220 52 F CB 0.229 38.905 39.000 -0.539 0.000 1.506 52 F HN -0.176 nan 8.300 nan 0.000 0.512 53 P HA -0.207 nan 4.420 nan 0.000 0.216 53 P C 1.103 178.386 177.300 -0.029 0.000 1.150 53 P CA 1.640 64.713 63.100 -0.045 0.000 0.843 53 P CB 0.180 31.846 31.700 -0.056 0.000 0.787 54 K N -1.936 118.393 120.400 -0.119 0.000 2.439 54 K HA 0.003 4.324 4.320 0.001 0.000 0.197 54 K C 0.743 177.482 176.600 0.231 0.000 1.041 54 K CA 0.732 57.017 56.287 -0.003 0.000 0.970 54 K CB -0.223 32.248 32.500 -0.048 0.000 0.773 54 K HN 0.182 nan 8.250 nan 0.000 0.479 55 F N 1.595 121.525 119.950 -0.034 0.000 2.664 55 F HA 0.203 4.730 4.527 0.000 0.000 0.303 55 F C 0.385 176.181 175.800 -0.007 0.000 1.092 55 F CA -0.902 57.037 58.000 -0.103 0.000 1.305 55 F CB -0.446 38.355 39.000 -0.332 0.000 1.054 55 F HN -0.262 nan 8.300 nan 0.000 0.565 56 K N 0.325 120.846 120.400 0.202 0.000 2.484 56 K HA 0.274 4.595 4.320 0.001 0.000 0.280 56 K C 1.295 177.959 176.600 0.108 0.000 1.013 56 K CA 1.071 57.445 56.287 0.144 0.000 1.029 56 K CB 0.112 32.665 32.500 0.089 0.000 0.902 56 K HN 0.410 nan 8.250 nan 0.000 0.481 57 G N 2.131 110.990 108.800 0.099 0.000 2.279 57 G HA2 -0.212 3.749 3.960 0.001 0.000 0.223 57 G HA3 -0.212 3.749 3.960 0.001 0.000 0.223 57 G C -0.104 174.831 174.900 0.057 0.000 1.015 57 G CA -0.592 44.547 45.100 0.064 0.000 0.621 57 G HN 0.419 nan 8.290 nan 0.000 0.506 58 L N 2.896 124.157 121.223 0.063 0.000 2.315 58 L HA 0.446 4.787 4.340 0.001 0.000 0.283 58 L C 1.756 178.687 176.870 0.101 0.000 1.089 58 L CA 1.483 56.333 54.840 0.016 0.000 0.833 58 L CB 0.352 42.343 42.059 -0.115 0.000 1.170 58 L HN 0.547 nan 8.230 nan 0.000 0.442 59 T N -1.982 112.617 114.554 0.074 0.000 3.058 59 T HA 0.026 4.376 4.350 0.001 0.000 0.247 59 T C 0.950 175.692 174.700 0.070 0.000 0.987 59 T CA 0.261 62.421 62.100 0.099 0.000 1.062 59 T CB 0.153 69.054 68.868 0.055 0.000 1.048 59 T HN 0.506 nan 8.240 nan 0.000 0.468 60 T N 0.488 115.059 114.554 0.028 0.000 2.899 60 T HA 0.633 4.983 4.350 0.001 0.000 0.295 60 T C 1.456 176.157 174.700 0.003 0.000 1.033 60 T CA -0.128 61.980 62.100 0.013 0.000 1.084 60 T CB 1.204 70.071 68.868 -0.002 0.000 0.979 60 T HN 0.370 nan 8.240 nan 0.000 0.532 61 A N 1.264 124.087 122.820 0.004 0.000 2.209 61 A HA 0.054 4.375 4.320 0.001 0.000 0.212 61 A C 1.923 179.488 177.584 -0.031 0.000 1.158 61 A CA 1.077 53.109 52.037 -0.007 0.000 0.742 61 A CB -0.765 18.239 19.000 0.007 0.000 0.790 61 A HN 0.948 nan 8.150 nan 0.000 0.472 62 D N -0.220 120.163 120.400 -0.029 0.000 2.149 62 D HA -0.105 4.535 4.640 0.001 0.000 0.206 62 D C 2.159 178.429 176.300 -0.051 0.000 0.967 62 D CA 1.310 55.290 54.000 -0.034 0.000 0.848 62 D CB -0.156 40.630 40.800 -0.023 0.000 0.998 62 D HN 0.570 nan 8.370 nan 0.000 0.474 63 Q N 0.178 119.945 119.800 -0.055 0.000 2.030 63 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 63 Q C 2.614 178.541 176.000 -0.122 0.000 0.986 63 Q CA 1.027 56.787 55.803 -0.072 0.000 0.843 63 Q CB -0.244 28.456 28.738 -0.062 0.000 0.904 63 Q HN 0.314 nan 8.270 nan 0.000 0.420 64 L N 1.047 122.168 121.223 -0.169 0.000 1.997 64 L HA -0.265 4.075 4.340 0.001 0.000 0.216 64 L C 2.298 179.034 176.870 -0.222 0.000 1.074 64 L CA 1.530 56.196 54.840 -0.289 0.000 0.763 64 L CB -0.626 41.238 42.059 -0.324 0.000 0.890 64 L HN 0.207 nan 8.230 nan 0.000 0.434 65 K N 0.175 120.493 120.400 -0.137 0.000 2.519 65 K HA -0.151 4.169 4.320 0.001 0.000 0.196 65 K C 1.668 178.222 176.600 -0.075 0.000 1.041 65 K CA 0.954 57.185 56.287 -0.092 0.000 0.954 65 K CB -0.060 32.405 32.500 -0.058 0.000 0.774 65 K HN 0.429 nan 8.250 nan 0.000 0.480 66 K N 0.198 120.548 120.400 -0.083 0.000 2.354 66 K HA 0.055 4.375 4.320 0.001 0.000 0.194 66 K C 0.614 177.178 176.600 -0.061 0.000 1.038 66 K CA -0.115 56.136 56.287 -0.060 0.000 1.052 66 K CB 0.819 33.289 32.500 -0.051 0.000 0.861 66 K HN -0.121 nan 8.250 nan 0.000 0.535 67 S N 0.557 116.200 115.700 -0.095 0.000 2.499 67 S HA 0.291 4.761 4.470 0.001 0.000 0.275 67 S C 1.046 175.630 174.600 -0.028 0.000 1.257 67 S CA -0.409 57.743 58.200 -0.080 0.000 1.050 67 S CB 1.264 64.369 63.200 -0.159 0.000 0.937 67 S HN 0.308 nan 8.310 nan 0.000 0.490 68 A N 4.310 127.141 122.820 0.017 0.000 2.015 68 A HA -0.011 4.309 4.320 0.001 0.000 0.219 68 A C 1.649 179.327 177.584 0.156 0.000 1.163 68 A CA 1.430 53.504 52.037 0.062 0.000 0.646 68 A CB -0.494 18.526 19.000 0.034 0.000 0.806 68 A HN 0.836 nan 8.150 nan 0.000 0.448 69 D N -0.355 120.146 120.400 0.169 0.000 2.149 69 D HA -0.069 4.571 4.640 0.001 0.000 0.201 69 D C 2.001 178.571 176.300 0.450 0.000 0.972 69 D CA 1.184 55.381 54.000 0.328 0.000 0.835 69 D CB -0.253 40.743 40.800 0.326 0.000 0.966 69 D HN 0.228 nan 8.370 nan 0.000 0.476 70 V N 0.823 120.814 119.914 0.128 0.000 2.358 70 V HA -0.174 3.946 4.120 0.001 0.000 0.246 70 V C 2.433 178.638 176.094 0.185 0.000 1.047 70 V CA 1.381 63.643 62.300 -0.064 0.000 1.035 70 V CB -0.305 31.183 31.823 -0.560 0.000 0.658 70 V HN 0.109 nan 8.190 nan 0.000 0.452 71 R N -1.148 119.446 120.500 0.157 0.000 2.073 71 R HA -0.209 4.131 4.340 0.001 0.000 0.234 71 R C 2.253 178.769 176.300 0.360 0.000 1.134 71 R CA 2.159 58.381 56.100 0.202 0.000 0.952 71 R CB -0.435 29.952 30.300 0.145 0.000 0.850 71 R HN 0.716 nan 8.270 nan 0.000 0.433 72 W N 0.904 122.297 121.300 0.155 0.000 2.332 72 W HA -0.303 4.357 4.660 0.001 0.000 0.321 72 W C 2.105 178.734 176.519 0.185 0.000 1.219 72 W CA 1.614 59.053 57.345 0.158 0.000 1.277 72 W CB -0.321 29.230 29.460 0.152 0.000 1.161 72 W HN 0.222 nan 8.180 nan 0.000 0.476 73 H N 0.474 119.662 119.070 0.197 0.000 2.289 73 H HA -0.234 4.322 4.556 0.000 0.000 0.294 73 H C 2.298 177.666 175.328 0.068 0.000 1.095 73 H CA 3.363 59.445 56.048 0.057 0.000 1.256 73 H CB -0.689 29.275 29.762 0.336 0.000 1.359 73 H HN 0.155 nan 8.280 nan 0.000 0.487 74 A N 0.193 123.130 122.820 0.195 0.000 1.972 74 A HA -0.164 4.156 4.320 0.001 0.000 0.219 74 A C 2.247 179.901 177.584 0.117 0.000 1.169 74 A CA 1.778 53.904 52.037 0.149 0.000 0.635 74 A CB -0.381 18.725 19.000 0.176 0.000 0.810 74 A HN 0.642 nan 8.150 nan 0.000 0.446 75 E N -0.665 119.623 120.200 0.146 0.000 2.106 75 E HA -0.150 4.200 4.350 0.001 0.000 0.192 75 E C 2.285 178.890 176.600 0.008 0.000 0.984 75 E CA 1.022 57.550 56.400 0.214 0.000 0.806 75 E CB -0.064 29.880 29.700 0.406 0.000 0.750 75 E HN 0.543 nan 8.360 nan 0.000 0.458 76 R N 0.339 120.693 120.500 -0.244 0.000 2.066 76 R HA -0.056 4.284 4.340 0.001 0.000 0.232 76 R C 2.296 178.497 176.300 -0.165 0.000 1.131 76 R CA 1.065 56.964 56.100 -0.335 0.000 0.955 76 R CB -0.257 29.682 30.300 -0.602 0.000 0.851 76 R HN 0.154 nan 8.270 nan 0.000 0.432 77 I N 0.412 120.905 120.570 -0.129 0.000 2.099 77 I HA -0.316 3.854 4.170 0.001 0.000 0.239 77 I C 2.201 178.339 176.117 0.036 0.000 1.066 77 I CA 1.120 62.395 61.300 -0.040 0.000 1.324 77 I CB -0.429 37.577 38.000 0.009 0.000 1.037 77 I HN 0.151 nan 8.210 nan 0.000 0.401 78 I N 1.258 121.894 120.570 0.111 0.000 2.315 78 I HA -0.314 3.857 4.170 0.001 0.000 0.251 78 I C 2.200 178.456 176.117 0.233 0.000 1.125 78 I CA 1.808 63.252 61.300 0.240 0.000 1.392 78 I CB -1.044 37.129 38.000 0.288 0.000 1.065 78 I HN 0.401 nan 8.210 nan 0.000 0.424 79 N N 0.329 119.074 118.700 0.076 0.000 2.376 79 N HA -0.009 4.731 4.740 0.001 0.000 0.177 79 N C 1.831 177.319 175.510 -0.037 0.000 1.024 79 N CA 1.072 54.129 53.050 0.012 0.000 0.893 79 N CB 0.245 38.698 38.487 -0.057 0.000 0.980 79 N HN 0.309 nan 8.380 nan 0.000 0.439 80 A N 0.908 123.701 122.820 -0.046 0.000 1.902 80 A HA -0.065 4.255 4.320 0.001 0.000 0.217 80 A C 2.456 179.967 177.584 -0.121 0.000 1.181 80 A CA 1.089 53.078 52.037 -0.081 0.000 0.623 80 A CB -0.631 18.322 19.000 -0.078 0.000 0.818 80 A HN 0.072 nan 8.150 nan 0.000 0.443 81 V N 0.733 120.584 119.914 -0.104 0.000 2.358 81 V HA -0.240 3.880 4.120 0.001 0.000 0.246 81 V C 2.406 178.282 176.094 -0.364 0.000 1.047 81 V CA 2.248 64.409 62.300 -0.232 0.000 1.035 81 V CB -1.087 30.633 31.823 -0.171 0.000 0.658 81 V HN 0.756 nan 8.190 nan 0.000 0.452 82 N N 0.445 119.047 118.700 -0.162 0.000 2.205 82 N HA -0.193 4.548 4.740 0.001 0.000 0.186 82 N C 1.422 176.774 175.510 -0.264 0.000 1.015 82 N CA 1.596 54.519 53.050 -0.211 0.000 0.862 82 N CB -0.192 38.114 38.487 -0.302 0.000 0.986 82 N HN 0.435 nan 8.380 nan 0.000 0.429 83 D N -0.257 120.024 120.400 -0.198 0.000 2.117 83 D HA -0.053 4.587 4.640 0.001 0.000 0.197 83 D C 1.844 178.036 176.300 -0.180 0.000 0.987 83 D CA 1.312 55.218 54.000 -0.157 0.000 0.829 83 D CB -0.603 40.128 40.800 -0.115 0.000 0.961 83 D HN 0.411 nan 8.370 nan 0.000 0.460 84 A N 0.546 123.232 122.820 -0.223 0.000 1.858 84 A HA -0.162 4.158 4.320 0.001 0.000 0.216 84 A C 2.520 179.950 177.584 -0.258 0.000 1.190 84 A CA 1.527 53.424 52.037 -0.234 0.000 0.617 84 A CB -0.926 17.910 19.000 -0.273 0.000 0.827 84 A HN 0.139 nan 8.150 nan 0.000 0.443 85 V N -0.062 119.632 119.914 -0.366 0.000 2.380 85 V HA -0.308 3.812 4.120 0.001 0.000 0.251 85 V C 2.944 178.915 176.094 -0.204 0.000 1.063 85 V CA 2.095 64.180 62.300 -0.358 0.000 1.055 85 V CB -1.216 30.244 31.823 -0.606 0.000 0.657 85 V HN 0.632 nan 8.190 nan 0.000 0.455 86 A N -1.116 121.598 122.820 -0.176 0.000 2.119 86 A HA -0.072 4.248 4.320 0.001 0.000 0.217 86 A C 2.204 179.736 177.584 -0.086 0.000 1.153 86 A CA 1.587 53.562 52.037 -0.102 0.000 0.692 86 A CB -0.247 18.699 19.000 -0.090 0.000 0.799 86 A HN 0.504 nan 8.150 nan 0.000 0.458 87 S N -0.626 115.010 115.700 -0.107 0.000 2.557 87 S HA 0.189 4.659 4.470 0.001 0.000 0.223 87 S C 1.375 175.922 174.600 -0.088 0.000 0.969 87 S CA -0.212 57.935 58.200 -0.088 0.000 0.927 87 S CB -0.184 62.961 63.200 -0.092 0.000 0.806 87 S HN 0.552 nan 8.310 nan 0.000 0.489 88 M N 1.220 120.761 119.600 -0.098 0.000 2.337 88 M HA -0.163 4.318 4.480 0.001 0.000 0.261 88 M C 0.895 177.156 176.300 -0.064 0.000 1.067 88 M CA 1.251 56.497 55.300 -0.090 0.000 1.074 88 M CB -0.332 32.215 32.600 -0.088 0.000 1.395 88 M HN 0.129 nan 8.290 nan 0.000 0.431 89 D N -0.393 119.976 120.400 -0.052 0.000 2.305 89 D HA -0.020 4.620 4.640 0.001 0.000 0.206 89 D C 0.253 176.530 176.300 -0.039 0.000 0.974 89 D CA 0.874 54.851 54.000 -0.039 0.000 0.871 89 D CB 0.061 40.844 40.800 -0.028 0.000 0.947 89 D HN 0.173 nan 8.370 nan 0.000 0.516 90 D N -0.057 120.316 120.400 -0.045 0.000 2.483 90 D HA 0.050 4.690 4.640 0.001 0.000 0.281 90 D C 1.054 177.323 176.300 -0.052 0.000 1.174 90 D CA -0.092 53.883 54.000 -0.042 0.000 0.938 90 D CB 0.530 41.307 40.800 -0.038 0.000 1.002 90 D HN -0.252 nan 8.370 nan 0.000 0.501 91 T N 1.198 115.720 114.554 -0.052 0.000 2.822 91 T HA -0.167 4.184 4.350 0.001 0.000 0.270 91 T C 1.502 176.169 174.700 -0.055 0.000 1.064 91 T CA 1.332 63.397 62.100 -0.059 0.000 1.131 91 T CB 0.125 68.961 68.868 -0.053 0.000 0.858 91 T HN 0.274 nan 8.240 nan 0.000 0.483 92 E N 0.860 121.033 120.200 -0.045 0.000 2.031 92 E HA -0.122 4.228 4.350 0.001 0.000 0.193 92 E C 2.251 178.824 176.600 -0.045 0.000 0.994 92 E CA 1.207 57.582 56.400 -0.041 0.000 0.800 92 E CB -0.288 29.392 29.700 -0.033 0.000 0.752 92 E HN 0.544 nan 8.360 nan 0.000 0.447 93 K N 0.419 120.792 120.400 -0.045 0.000 2.057 93 K HA -0.100 4.220 4.320 0.001 0.000 0.206 93 K C 2.316 178.880 176.600 -0.059 0.000 1.050 93 K CA 1.193 57.452 56.287 -0.047 0.000 0.935 93 K CB -0.180 32.293 32.500 -0.044 0.000 0.715 93 K HN 0.056 nan 8.250 nan 0.000 0.439 94 M N 0.598 120.156 119.600 -0.070 0.000 2.106 94 M HA -0.221 4.259 4.480 0.001 0.000 0.259 94 M C 1.853 178.101 176.300 -0.086 0.000 1.068 94 M CA 1.814 57.061 55.300 -0.088 0.000 1.100 94 M CB -0.045 32.494 32.600 -0.102 0.000 1.351 94 M HN 0.118 nan 8.290 nan 0.000 0.404 95 S N 0.693 116.349 115.700 -0.074 0.000 2.343 95 S HA -0.159 4.311 4.470 0.001 0.000 0.219 95 S C 1.777 176.340 174.600 -0.062 0.000 1.033 95 S CA 1.822 59.981 58.200 -0.069 0.000 1.014 95 S CB -0.347 62.818 63.200 -0.058 0.000 0.915 95 S HN 0.539 nan 8.310 nan 0.000 0.435 96 M N 1.169 120.738 119.600 -0.052 0.000 2.088 96 M HA -0.211 4.269 4.480 0.001 0.000 0.256 96 M C 2.287 178.558 176.300 -0.048 0.000 1.071 96 M CA 1.504 56.776 55.300 -0.045 0.000 1.097 96 M CB -0.589 31.988 32.600 -0.038 0.000 1.315 96 M HN 0.148 nan 8.290 nan 0.000 0.406 97 K N 0.670 121.038 120.400 -0.054 0.000 1.991 97 K HA -0.111 4.209 4.320 0.001 0.000 0.212 97 K C 1.953 178.515 176.600 -0.062 0.000 1.049 97 K CA 1.533 57.788 56.287 -0.054 0.000 0.932 97 K CB -0.730 31.732 32.500 -0.063 0.000 0.717 97 K HN 0.382 nan 8.250 nan 0.000 0.441 98 L N 0.592 121.765 121.223 -0.084 0.000 2.083 98 L HA -0.167 4.174 4.340 0.001 0.000 0.209 98 L C 2.577 179.394 176.870 -0.088 0.000 1.083 98 L CA 1.159 55.936 54.840 -0.104 0.000 0.752 98 L CB -0.335 41.642 42.059 -0.137 0.000 0.899 98 L HN 0.184 nan 8.230 nan 0.000 0.433 99 R N -0.288 120.169 120.500 -0.072 0.000 2.120 99 R HA -0.198 4.143 4.340 0.001 0.000 0.234 99 R C 1.971 178.241 176.300 -0.049 0.000 1.123 99 R CA 1.571 57.636 56.100 -0.057 0.000 0.975 99 R CB -0.523 29.748 30.300 -0.049 0.000 0.866 99 R HN 0.464 nan 8.270 nan 0.000 0.446 100 D N 0.817 121.189 120.400 -0.045 0.000 2.117 100 D HA -0.145 4.495 4.640 0.001 0.000 0.198 100 D C 1.846 178.131 176.300 -0.026 0.000 0.982 100 D CA 0.810 54.786 54.000 -0.039 0.000 0.828 100 D CB 0.202 40.983 40.800 -0.032 0.000 0.967 100 D HN 0.061 nan 8.370 nan 0.000 0.464 101 L N 0.914 122.132 121.223 -0.009 0.000 2.083 101 L HA -0.106 4.234 4.340 0.001 0.000 0.209 101 L C 2.534 179.478 176.870 0.124 0.000 1.083 101 L CA 1.459 56.337 54.840 0.064 0.000 0.752 101 L CB -1.085 40.988 42.059 0.023 0.000 0.899 101 L HN -0.048 nan 8.230 nan 0.000 0.433 102 S N -0.720 114.982 115.700 0.004 0.000 2.356 102 S HA -0.148 4.323 4.470 0.001 0.000 0.223 102 S C 2.116 176.718 174.600 0.004 0.000 1.032 102 S CA 1.361 59.572 58.200 0.019 0.000 1.005 102 S CB -0.828 62.368 63.200 -0.008 0.000 0.867 102 S HN 0.606 nan 8.310 nan 0.000 0.449 103 G N 1.327 110.088 108.800 -0.065 0.000 2.446 103 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 103 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 103 G C 1.531 176.306 174.900 -0.209 0.000 1.168 103 G CA 0.992 46.007 45.100 -0.141 0.000 0.771 103 G HN 0.586 nan 8.290 nan 0.000 0.551 104 K N -0.471 119.801 120.400 -0.213 0.000 2.063 104 K HA -0.125 4.195 4.320 0.001 0.000 0.208 104 K C 2.279 178.405 176.600 -0.790 0.000 1.048 104 K CA 1.465 57.433 56.287 -0.532 0.000 0.928 104 K CB -0.284 31.941 32.500 -0.458 0.000 0.713 104 K HN 0.413 nan 8.250 nan 0.000 0.442 105 H N -0.044 118.884 119.070 -0.236 0.000 2.357 105 H HA -0.030 4.526 4.556 0.001 0.000 0.301 105 H C 1.980 177.308 175.328 -0.001 0.000 1.082 105 H CA 1.601 57.726 56.048 0.130 0.000 1.342 105 H CB -0.069 30.004 29.762 0.519 0.000 1.389 105 H HN 0.276 nan 8.280 nan 0.000 0.511 106 A N 0.758 123.450 122.820 -0.214 0.000 1.898 106 A HA -0.096 4.224 4.320 0.001 0.000 0.214 106 A C 1.963 179.376 177.584 -0.285 0.000 1.183 106 A CA 1.382 53.066 52.037 -0.590 0.000 0.622 106 A CB -0.019 18.244 19.000 -1.229 0.000 0.824 106 A HN 0.309 nan 8.150 nan 0.000 0.444 107 K N -0.562 119.671 120.400 -0.279 0.000 2.211 107 K HA 0.101 4.422 4.320 0.001 0.000 0.201 107 K C 1.950 178.435 176.600 -0.193 0.000 1.052 107 K CA 1.247 57.411 56.287 -0.205 0.000 0.973 107 K CB 0.114 32.498 32.500 -0.194 0.000 0.766 107 K HN 0.402 nan 8.250 nan 0.000 0.466 108 S N 0.367 115.864 115.700 -0.339 0.000 2.510 108 S HA 0.139 4.609 4.470 0.001 0.000 0.230 108 S C 1.663 176.206 174.600 -0.095 0.000 1.066 108 S CA 0.168 58.184 58.200 -0.307 0.000 0.941 108 S CB -0.092 62.781 63.200 -0.545 0.000 0.829 108 S HN 0.175 nan 8.310 nan 0.000 0.530 109 F N 1.563 121.489 119.950 -0.040 0.000 2.512 109 F HA 0.155 4.682 4.527 0.000 0.000 0.296 109 F C 0.735 176.574 175.800 0.066 0.000 1.110 109 F CA -0.117 57.868 58.000 -0.025 0.000 1.446 109 F CB -0.490 38.441 39.000 -0.115 0.000 1.092 109 F HN 0.061 nan 8.300 nan 0.000 0.554 110 Q N 0.794 120.716 119.800 0.204 0.000 2.453 110 Q HA -0.172 4.169 4.340 0.001 0.000 0.294 110 Q C -0.397 175.810 176.000 0.344 0.000 1.295 110 Q CA 0.229 56.169 55.803 0.228 0.000 0.853 110 Q CB -1.995 26.857 28.738 0.190 0.000 1.193 110 Q HN 0.408 nan 8.270 nan 0.000 0.461 111 V N -2.883 117.224 119.914 0.321 0.000 2.686 111 V HA 0.418 4.538 4.120 0.001 0.000 0.295 111 V C 0.476 176.483 176.094 -0.144 0.000 1.057 111 V CA -0.828 61.498 62.300 0.044 0.000 1.012 111 V CB 1.912 33.758 31.823 0.040 0.000 1.006 111 V HN 0.181 nan 8.190 nan 0.000 0.477 112 D N 5.462 125.479 120.400 -0.637 0.000 2.401 112 D HA 0.182 4.823 4.640 0.001 0.000 0.254 112 D C -1.316 174.606 176.300 -0.630 0.000 1.192 112 D CA -1.620 52.122 54.000 -0.429 0.000 0.885 112 D CB 1.899 42.511 40.800 -0.312 0.000 1.147 112 D HN 0.566 nan 8.370 nan 0.000 0.478 113 P HA -0.155 nan 4.420 nan 0.000 0.234 113 P C 1.019 177.826 177.300 -0.820 0.000 1.167 113 P CA 0.811 63.205 63.100 -1.177 0.000 0.763 113 P CB 0.096 31.049 31.700 -1.244 0.000 0.835 114 Q N -0.918 118.481 119.800 -0.668 0.000 2.369 114 Q HA -0.127 4.213 4.340 0.001 0.000 0.206 114 Q C 1.178 176.814 176.000 -0.608 0.000 0.963 114 Q CA 1.032 56.479 55.803 -0.594 0.000 0.894 114 Q CB -0.904 27.456 28.738 -0.629 0.000 0.965 114 Q HN 0.242 nan 8.270 nan 0.000 0.475 115 Y N -0.579 119.526 120.300 -0.325 0.000 2.511 115 Y HA 0.166 4.716 4.550 0.001 0.000 0.279 115 Y C 1.333 177.191 175.900 -0.071 0.000 1.157 115 Y CA 0.021 58.062 58.100 -0.098 0.000 1.300 115 Y CB -0.008 38.486 38.460 0.058 0.000 1.052 115 Y HN 0.066 nan 8.280 nan 0.000 0.529 116 F N 1.428 121.357 119.950 -0.035 0.000 2.095 116 F HA -0.293 4.234 4.527 0.001 0.000 0.298 116 F C 2.354 178.097 175.800 -0.095 0.000 1.104 116 F CA 1.373 59.310 58.000 -0.104 0.000 1.232 116 F CB -0.193 38.715 39.000 -0.154 0.000 0.987 116 F HN 0.086 nan 8.300 nan 0.000 0.475 117 K N 0.227 120.691 120.400 0.107 0.000 2.217 117 K HA -0.042 4.278 4.320 0.001 0.000 0.202 117 K C 1.642 178.280 176.600 0.065 0.000 1.051 117 K CA 1.287 57.603 56.287 0.048 0.000 0.952 117 K CB -0.679 31.828 32.500 0.012 0.000 0.736 117 K HN 0.131 nan 8.250 nan 0.000 0.453 118 V N 1.754 121.735 119.914 0.111 0.000 2.307 118 V HA -0.213 3.907 4.120 0.001 0.000 0.245 118 V C 2.267 178.467 176.094 0.177 0.000 1.045 118 V CA 1.446 63.876 62.300 0.216 0.000 1.024 118 V CB -0.502 31.586 31.823 0.442 0.000 0.651 118 V HN 0.314 nan 8.190 nan 0.000 0.449 119 L N 1.093 122.272 121.223 -0.072 0.000 2.093 119 L HA 0.047 4.387 4.340 0.001 0.000 0.208 119 L C 2.381 179.205 176.870 -0.076 0.000 1.085 119 L CA 2.171 56.787 54.840 -0.373 0.000 0.755 119 L CB -0.994 40.582 42.059 -0.806 0.000 0.904 119 L HN 0.198 nan 8.230 nan 0.000 0.435 120 A N -0.380 122.427 122.820 -0.022 0.000 1.972 120 A HA -0.052 4.268 4.320 0.001 0.000 0.219 120 A C 2.443 180.066 177.584 0.065 0.000 1.169 120 A CA 1.570 53.610 52.037 0.006 0.000 0.635 120 A CB -0.994 17.992 19.000 -0.024 0.000 0.810 120 A HN 0.575 nan 8.150 nan 0.000 0.446 121 A N -0.524 122.346 122.820 0.082 0.000 1.898 121 A HA 0.039 4.359 4.320 0.001 0.000 0.216 121 A C 2.186 179.855 177.584 0.142 0.000 1.181 121 A CA 1.680 53.784 52.037 0.112 0.000 0.620 121 A CB -0.792 18.274 19.000 0.110 0.000 0.819 121 A HN 0.382 nan 8.150 nan 0.000 0.442 122 V N 0.303 120.308 119.914 0.152 0.000 2.358 122 V HA -0.244 3.876 4.120 0.001 0.000 0.246 122 V C 2.394 178.591 176.094 0.170 0.000 1.047 122 V CA 1.868 64.268 62.300 0.167 0.000 1.035 122 V CB -0.735 31.212 31.823 0.207 0.000 0.658 122 V HN 0.560 nan 8.190 nan 0.000 0.452 123 I N 0.619 121.298 120.570 0.182 0.000 2.226 123 I HA -0.247 3.923 4.170 0.001 0.000 0.245 123 I C 2.674 178.992 176.117 0.334 0.000 1.100 123 I CA 1.570 63.022 61.300 0.253 0.000 1.374 123 I CB -0.573 37.581 38.000 0.257 0.000 1.057 123 I HN 0.298 nan 8.210 nan 0.000 0.413 124 A N 0.091 123.133 122.820 0.369 0.000 1.873 124 A HA -0.270 4.051 4.320 0.001 0.000 0.215 124 A C 2.169 179.866 177.584 0.187 0.000 1.186 124 A CA 1.908 54.221 52.037 0.460 0.000 0.616 124 A CB -0.690 18.557 19.000 0.412 0.000 0.823 124 A HN 0.460 nan 8.150 nan 0.000 0.442 125 D N -0.972 119.519 120.400 0.152 0.000 2.218 125 D HA -0.112 4.528 4.640 0.001 0.000 0.204 125 D C 1.549 177.886 176.300 0.062 0.000 0.976 125 D CA 1.741 55.798 54.000 0.095 0.000 0.853 125 D CB 0.118 40.976 40.800 0.097 0.000 0.939 125 D HN 0.388 nan 8.370 nan 0.000 0.481 126 T N -0.621 113.978 114.554 0.074 0.000 2.939 126 T HA 0.012 4.362 4.350 0.001 0.000 0.254 126 T C 2.065 176.763 174.700 -0.004 0.000 1.041 126 T CA 0.278 62.407 62.100 0.048 0.000 1.142 126 T CB 0.266 69.182 68.868 0.081 0.000 0.874 126 T HN -0.031 nan 8.240 nan 0.000 0.452 127 V N 0.802 120.693 119.914 -0.038 0.000 2.591 127 V HA 0.337 4.458 4.120 0.001 0.000 0.249 127 V C 1.253 177.183 176.094 -0.273 0.000 1.053 127 V CA 1.204 63.409 62.300 -0.158 0.000 1.068 127 V CB -0.224 31.474 31.823 -0.210 0.000 0.689 127 V HN 0.497 nan 8.190 nan 0.000 0.462 128 A N -0.318 122.323 122.820 -0.298 0.000 3.411 128 A HA 0.683 5.004 4.320 0.001 0.000 0.238 128 A C 0.103 177.641 177.584 -0.076 0.000 1.140 128 A CA 0.107 52.017 52.037 -0.211 0.000 0.980 128 A CB -0.299 18.505 19.000 -0.327 0.000 1.371 128 A HN 0.516 nan 8.150 nan 0.000 0.700 129 A N 0.142 122.946 122.820 -0.026 0.000 2.573 129 A HA 0.453 4.773 4.320 0.001 0.000 0.250 129 A C 1.774 179.374 177.584 0.027 0.000 1.049 129 A CA 1.470 53.520 52.037 0.021 0.000 0.767 129 A CB -0.469 18.544 19.000 0.022 0.000 0.965 129 A HN 2.573 nan 8.150 nan 0.000 0.514 130 G N 2.091 110.922 108.800 0.050 0.000 2.308 130 G HA2 -0.234 3.726 3.960 0.001 0.000 0.221 130 G HA3 -0.234 3.726 3.960 0.001 0.000 0.221 130 G C 0.177 175.113 174.900 0.059 0.000 1.032 130 G CA 0.432 45.561 45.100 0.047 0.000 0.623 130 G HN 1.074 nan 8.290 nan 0.000 0.506 131 D N 1.317 121.758 120.400 0.069 0.000 2.434 131 D HA 0.612 5.252 4.640 0.001 0.000 0.252 131 D C 1.475 177.846 176.300 0.119 0.000 1.185 131 D CA 1.047 55.101 54.000 0.090 0.000 0.886 131 D CB 0.991 41.852 40.800 0.102 0.000 1.148 131 D HN 0.578 nan 8.370 nan 0.000 0.483 132 A N 3.344 126.213 122.820 0.082 0.000 1.970 132 A HA 0.094 4.414 4.320 0.001 0.000 0.216 132 A C 2.062 179.683 177.584 0.062 0.000 1.170 132 A CA 1.214 53.289 52.037 0.064 0.000 0.645 132 A CB -0.573 18.450 19.000 0.039 0.000 0.816 132 A HN 0.657 nan 8.150 nan 0.000 0.447 133 G N -1.162 107.684 108.800 0.076 0.000 2.418 133 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 133 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 133 G C 1.404 176.348 174.900 0.074 0.000 1.158 133 G CA 1.137 46.273 45.100 0.061 0.000 0.771 133 G HN 0.454 nan 8.290 nan 0.000 0.545 134 F N 1.340 121.283 119.950 -0.012 0.000 2.293 134 F HA 0.105 4.632 4.527 0.000 0.000 0.300 134 F C 2.576 178.359 175.800 -0.028 0.000 1.086 134 F CA 1.321 59.309 58.000 -0.020 0.000 1.375 134 F CB 0.081 39.087 39.000 0.010 0.000 1.045 134 F HN 0.213 nan 8.300 nan 0.000 0.516 135 E N -0.130 120.101 120.200 0.051 0.000 2.204 135 E HA -0.198 4.152 4.350 0.001 0.000 0.194 135 E C 2.076 178.612 176.600 -0.106 0.000 0.989 135 E CA 0.888 57.275 56.400 -0.022 0.000 0.824 135 E CB -0.008 29.713 29.700 0.035 0.000 0.756 135 E HN 0.443 nan 8.360 nan 0.000 0.477 136 K N 0.735 121.076 120.400 -0.098 0.000 2.001 136 K HA -0.093 4.228 4.320 0.001 0.000 0.208 136 K C 2.255 178.748 176.600 -0.179 0.000 1.048 136 K CA 0.684 56.906 56.287 -0.109 0.000 0.932 136 K CB -0.161 32.293 32.500 -0.077 0.000 0.715 136 K HN 0.103 nan 8.250 nan 0.000 0.437 137 L N 0.790 121.857 121.223 -0.260 0.000 1.990 137 L HA -0.262 4.078 4.340 0.001 0.000 0.213 137 L C 2.333 178.984 176.870 -0.364 0.000 1.072 137 L CA 1.338 55.972 54.840 -0.343 0.000 0.755 137 L CB -0.180 41.579 42.059 -0.499 0.000 0.889 137 L HN 0.326 nan 8.230 nan 0.000 0.432 138 M N -1.058 118.278 119.600 -0.440 0.000 2.202 138 M HA -0.183 4.298 4.480 0.001 0.000 0.262 138 M C 2.374 178.552 176.300 -0.202 0.000 1.063 138 M CA 1.437 56.540 55.300 -0.328 0.000 1.097 138 M CB -1.313 31.123 32.600 -0.273 0.000 1.382 138 M HN 0.220 nan 8.290 nan 0.000 0.413 139 S N 0.338 115.937 115.700 -0.167 0.000 2.371 139 S HA -0.010 4.461 4.470 0.001 0.000 0.224 139 S C 1.948 176.476 174.600 -0.120 0.000 1.029 139 S CA 1.034 59.165 58.200 -0.115 0.000 0.978 139 S CB -0.133 63.014 63.200 -0.088 0.000 0.833 139 S HN 0.448 nan 8.310 nan 0.000 0.466 140 M N 0.865 120.380 119.600 -0.142 0.000 2.086 140 M HA -0.053 4.427 4.480 0.001 0.000 0.261 140 M C 1.982 178.191 176.300 -0.152 0.000 1.067 140 M CA 1.496 56.715 55.300 -0.134 0.000 1.116 140 M CB -0.649 31.866 32.600 -0.142 0.000 1.348 140 M HN 0.241 nan 8.290 nan 0.000 0.407 141 I N -0.344 120.111 120.570 -0.191 0.000 2.163 141 I HA -0.353 3.818 4.170 0.001 0.000 0.243 141 I C 2.493 178.477 176.117 -0.222 0.000 1.085 141 I CA 1.195 62.365 61.300 -0.216 0.000 1.347 141 I CB -0.534 37.317 38.000 -0.249 0.000 1.044 141 I HN 0.429 nan 8.210 nan 0.000 0.408 142 C N 0.705 119.896 119.300 -0.181 0.000 2.446 142 C HA -0.116 4.344 4.460 0.001 0.000 0.277 142 C C 2.741 177.668 174.990 -0.106 0.000 1.275 142 C CA 0.449 59.381 59.018 -0.144 0.000 1.727 142 C CB -0.792 26.909 27.740 -0.064 0.000 2.010 142 C HN 0.432 nan 8.230 nan 0.000 0.486 143 I N 0.572 121.088 120.570 -0.089 0.000 2.264 143 I HA -0.230 3.941 4.170 0.001 0.000 0.248 143 I C 2.344 178.422 176.117 -0.065 0.000 1.111 143 I CA 1.579 62.843 61.300 -0.061 0.000 1.382 143 I CB -0.360 37.604 38.000 -0.061 0.000 1.060 143 I HN 0.354 nan 8.210 nan 0.000 0.418 144 L N -0.112 121.049 121.223 -0.104 0.000 2.109 144 L HA -0.145 4.195 4.340 0.001 0.000 0.207 144 L C 2.338 179.135 176.870 -0.122 0.000 1.086 144 L CA 0.933 55.711 54.840 -0.103 0.000 0.760 144 L CB -0.280 41.706 42.059 -0.121 0.000 0.910 144 L HN 0.239 nan 8.230 nan 0.000 0.437 145 L N -0.570 120.513 121.223 -0.234 0.000 2.456 145 L HA -0.126 4.214 4.340 0.001 0.000 0.224 145 L C 2.255 179.081 176.870 -0.074 0.000 1.148 145 L CA 0.830 55.432 54.840 -0.396 0.000 0.825 145 L CB -0.293 41.133 42.059 -1.055 0.000 0.937 145 L HN 0.240 nan 8.230 nan 0.000 0.450 146 R N -1.044 119.496 120.500 0.066 0.000 2.334 146 R HA 0.025 4.365 4.340 0.001 0.000 0.212 146 R C 2.400 178.844 176.300 0.239 0.000 0.897 146 R CA 0.734 56.985 56.100 0.251 0.000 1.056 146 R CB 0.184 30.549 30.300 0.108 0.000 1.046 146 R HN 0.350 nan 8.270 nan 0.000 0.513 147 S N 0.818 116.585 115.700 0.112 0.000 2.419 147 S HA -0.155 4.315 4.470 0.001 0.000 0.235 147 S C 2.052 176.697 174.600 0.075 0.000 1.019 147 S CA 1.206 59.446 58.200 0.066 0.000 0.982 147 S CB -0.018 63.187 63.200 0.009 0.000 0.789 147 S HN 0.326 nan 8.310 nan 0.000 0.490 148 A N -0.141 122.730 122.820 0.085 0.000 2.072 148 A HA 0.328 4.648 4.320 0.001 0.000 0.216 148 A C 0.765 178.325 177.584 -0.039 0.000 1.156 148 A CA -0.032 51.993 52.037 -0.020 0.000 0.701 148 A CB -0.493 18.438 19.000 -0.114 0.000 0.816 148 A HN 0.576 nan 8.150 nan 0.000 0.458 149 Y N 0.000 120.322 120.300 0.036 0.000 2.660 149 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 149 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 149 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758