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 2j8s_1_E DATA FIRST_RESID 14 DATA SEQUENCE LGKKLLEAAR AGRDDEVRIL MANGADVNAA DVVGWTPLHL AAYWGHLEIV DATA SEQUENCE EVLLKNGADV NAYDTLGSTP LHLAAHFGHL EIVEVLLKNG ADVNAKDDNG DATA SEQUENCE ITPLHLAANR GHLEIVEVLL KYGADVNAQD KFGKTAFDIS INNGNEDLAE DATA SEQUENCE ILQ 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.870 176.870 0.000 0.000 1.165 14 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 14 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 15 G N -0.340 108.461 108.800 0.003 0.000 2.430 15 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 15 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 15 G C 1.504 176.411 174.900 0.011 0.000 1.146 15 G CA 0.924 46.028 45.100 0.007 0.000 0.793 15 G HN 0.147 nan 8.290 nan 0.000 0.537 16 K N 0.688 121.093 120.400 0.008 0.000 2.057 16 K HA -0.005 4.314 4.320 -0.001 0.000 0.207 16 K C 2.430 179.034 176.600 0.007 0.000 1.049 16 K CA 1.020 57.313 56.287 0.010 0.000 0.931 16 K CB -0.112 32.390 32.500 0.004 0.000 0.714 16 K HN 0.044 nan 8.250 nan 0.000 0.440 17 K N 0.382 120.782 120.400 0.000 0.000 2.074 17 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 17 K C 1.872 178.469 176.600 -0.005 0.000 1.048 17 K CA 1.254 57.537 56.287 -0.006 0.000 0.926 17 K CB -0.587 31.908 32.500 -0.008 0.000 0.713 17 K HN 0.129 nan 8.250 nan 0.000 0.444 18 L N 0.409 121.633 121.223 0.001 0.000 2.131 18 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 18 L C 1.709 178.589 176.870 0.017 0.000 1.092 18 L CA 1.420 56.262 54.840 0.004 0.000 0.759 18 L CB -0.197 41.866 42.059 0.008 0.000 0.903 18 L HN 0.152 nan 8.230 nan 0.000 0.435 19 L N -0.885 120.354 121.223 0.028 0.000 2.027 19 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 19 L C 2.479 179.374 176.870 0.042 0.000 1.074 19 L CA 1.474 56.346 54.840 0.054 0.000 0.745 19 L CB -0.468 41.627 42.059 0.061 0.000 0.898 19 L HN 0.318 nan 8.230 nan 0.000 0.433 20 E N -0.019 120.188 120.200 0.012 0.000 2.107 20 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 20 E C 2.224 178.801 176.600 -0.038 0.000 0.982 20 E CA 1.002 57.394 56.400 -0.015 0.000 0.809 20 E CB -0.132 29.555 29.700 -0.021 0.000 0.756 20 E HN 0.476 nan 8.360 nan 0.000 0.459 21 A N 1.437 124.237 122.820 -0.033 0.000 1.968 21 A HA 0.073 4.393 4.320 -0.001 0.000 0.217 21 A C 2.338 179.882 177.584 -0.067 0.000 1.169 21 A CA 1.237 53.242 52.037 -0.054 0.000 0.638 21 A CB -0.325 18.650 19.000 -0.041 0.000 0.812 21 A HN 0.260 nan 8.150 nan 0.000 0.446 22 A N -0.148 122.657 122.820 -0.026 0.000 1.929 22 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 22 A C 2.228 179.826 177.584 0.022 0.000 1.176 22 A CA 1.486 53.521 52.037 -0.004 0.000 0.628 22 A CB -0.399 18.629 19.000 0.046 0.000 0.816 22 A HN 0.543 nan 8.150 nan 0.000 0.444 23 R N -0.263 120.249 120.500 0.020 0.000 2.062 23 R HA 0.037 4.377 4.340 -0.001 0.000 0.226 23 R C 2.092 178.296 176.300 -0.160 0.000 1.125 23 R CA 1.198 57.284 56.100 -0.023 0.000 0.966 23 R CB -0.406 29.846 30.300 -0.079 0.000 0.861 23 R HN 0.352 nan 8.270 nan 0.000 0.433 24 A N 0.275 122.990 122.820 -0.175 0.000 2.234 24 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 24 A C 1.565 178.987 177.584 -0.270 0.000 1.167 24 A CA 1.208 53.131 52.037 -0.191 0.000 0.698 24 A CB -0.891 18.026 19.000 -0.138 0.000 0.779 24 A HN 0.709 nan 8.150 nan 0.000 0.475 25 G N -0.220 108.288 108.800 -0.488 0.000 2.186 25 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.266 25 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.266 25 G C 0.371 175.006 174.900 -0.442 0.000 0.982 25 G CA 0.475 44.977 45.100 -0.998 0.000 0.670 25 G HN 1.052 nan 8.290 nan 0.000 0.533 26 R N 0.599 120.949 120.500 -0.250 0.000 2.609 26 R HA 0.299 4.638 4.340 -0.001 0.000 0.271 26 R C 0.667 176.897 176.300 -0.117 0.000 1.403 26 R CA 0.065 56.077 56.100 -0.147 0.000 1.138 26 R CB 0.290 30.529 30.300 -0.102 0.000 1.142 26 R HN 0.193 nan 8.270 nan 0.000 0.559 27 D N 2.309 122.644 120.400 -0.109 0.000 2.133 27 D HA -0.263 4.377 4.640 -0.001 0.000 0.192 27 D C 1.061 177.332 176.300 -0.050 0.000 1.001 27 D CA 2.005 55.961 54.000 -0.072 0.000 0.844 27 D CB 0.018 40.787 40.800 -0.053 0.000 0.944 27 D HN 0.607 nan 8.370 nan 0.000 0.447 28 D N 0.583 120.956 120.400 -0.044 0.000 2.097 28 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 28 D C 1.926 178.207 176.300 -0.033 0.000 0.989 28 D CA 0.999 54.979 54.000 -0.033 0.000 0.827 28 D CB 0.058 40.840 40.800 -0.029 0.000 0.966 28 D HN -0.068 nan 8.370 nan 0.000 0.456 29 E N -0.083 120.093 120.200 -0.040 0.000 2.097 29 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 29 E C 2.320 178.900 176.600 -0.032 0.000 1.000 29 E CA 0.615 56.993 56.400 -0.037 0.000 0.804 29 E CB -0.307 29.365 29.700 -0.045 0.000 0.740 29 E HN 0.245 nan 8.360 nan 0.000 0.454 30 V N 0.735 120.627 119.914 -0.037 0.000 2.343 30 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 30 V C 2.540 178.622 176.094 -0.021 0.000 1.051 30 V CA 1.863 64.146 62.300 -0.028 0.000 1.036 30 V CB -0.462 31.343 31.823 -0.031 0.000 0.654 30 V HN 0.121 nan 8.190 nan 0.000 0.451 31 R N 0.321 120.808 120.500 -0.021 0.000 2.103 31 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 31 R C 2.088 178.379 176.300 -0.014 0.000 1.132 31 R CA 2.045 58.135 56.100 -0.016 0.000 0.925 31 R CB -0.746 29.544 30.300 -0.016 0.000 0.842 31 R HN 0.360 nan 8.270 nan 0.000 0.430 32 I N 0.611 121.172 120.570 -0.015 0.000 2.053 32 I HA -0.317 3.853 4.170 -0.001 0.000 0.236 32 I C 2.309 178.419 176.117 -0.012 0.000 1.038 32 I CA 1.404 62.696 61.300 -0.013 0.000 1.304 32 I CB -1.485 36.506 38.000 -0.014 0.000 1.023 32 I HN 0.232 nan 8.210 nan 0.000 0.395 33 L N -0.368 120.847 121.223 -0.013 0.000 2.064 33 L HA -0.283 4.057 4.340 -0.001 0.000 0.216 33 L C 2.606 179.471 176.870 -0.009 0.000 1.077 33 L CA 2.009 56.843 54.840 -0.010 0.000 0.766 33 L CB -0.956 41.096 42.059 -0.011 0.000 0.890 33 L HN 0.322 nan 8.230 nan 0.000 0.435 34 M N -0.547 119.048 119.600 -0.009 0.000 2.084 34 M HA -0.187 4.293 4.480 -0.001 0.000 0.259 34 M C 2.329 178.625 176.300 -0.007 0.000 1.072 34 M CA 2.360 57.656 55.300 -0.008 0.000 1.107 34 M CB -0.586 32.009 32.600 -0.009 0.000 1.299 34 M HN 0.217 nan 8.290 nan 0.000 0.413 35 A N -0.056 122.760 122.820 -0.007 0.000 1.892 35 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 35 A C 1.829 179.410 177.584 -0.006 0.000 1.188 35 A CA 2.052 54.085 52.037 -0.007 0.000 0.631 35 A CB -1.226 17.770 19.000 -0.007 0.000 0.822 35 A HN 0.710 nan 8.150 nan 0.000 0.447 36 N N 0.329 119.025 118.700 -0.006 0.000 2.617 36 N HA 0.045 4.785 4.740 -0.001 0.000 0.198 36 N C 0.746 176.253 175.510 -0.005 0.000 1.317 36 N CA 0.995 54.041 53.050 -0.006 0.000 0.892 36 N CB -0.392 38.091 38.487 -0.006 0.000 1.041 36 N HN 0.693 nan 8.380 nan 0.000 0.450 37 G N 0.585 109.382 108.800 -0.005 0.000 2.415 37 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.283 37 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.283 37 G C -0.202 174.695 174.900 -0.004 0.000 1.014 37 G CA 0.178 45.276 45.100 -0.004 0.000 1.323 37 G HN 0.511 nan 8.290 nan 0.000 0.502 38 A N 1.146 123.964 122.820 -0.003 0.000 2.337 38 A HA 0.698 5.018 4.320 -0.001 0.000 0.329 38 A C 0.253 177.836 177.584 -0.001 0.000 1.146 38 A CA -0.172 51.864 52.037 -0.002 0.000 0.800 38 A CB 1.101 20.100 19.000 -0.003 0.000 1.220 38 A HN 0.724 nan 8.150 nan 0.000 0.472 39 D N 2.169 122.569 120.400 0.001 0.000 2.402 39 D HA 0.079 4.719 4.640 -0.001 0.000 0.268 39 D C 1.526 177.828 176.300 0.004 0.000 1.294 39 D CA 0.643 54.643 54.000 0.001 0.000 0.945 39 D CB 0.544 41.346 40.800 0.002 0.000 1.112 39 D HN 0.493 nan 8.370 nan 0.000 0.517 40 V N 2.140 122.055 119.914 0.001 0.000 2.594 40 V HA -0.128 3.992 4.120 -0.001 0.000 0.253 40 V C 1.007 177.105 176.094 0.006 0.000 1.069 40 V CA 1.213 63.514 62.300 0.002 0.000 1.082 40 V CB -0.394 31.427 31.823 -0.003 0.000 0.680 40 V HN 0.393 nan 8.190 nan 0.000 0.469 41 N N 1.368 120.070 118.700 0.004 0.000 2.320 41 N HA 0.497 5.237 4.740 -0.001 0.000 0.237 41 N C 0.622 176.140 175.510 0.013 0.000 1.129 41 N CA 0.612 53.666 53.050 0.006 0.000 0.854 41 N CB 0.538 39.019 38.487 -0.009 0.000 1.083 41 N HN 0.712 nan 8.380 nan 0.000 0.504 42 A N 0.780 123.611 122.820 0.019 0.000 2.482 42 A HA 0.568 4.887 4.320 -0.001 0.000 0.249 42 A C 0.326 177.932 177.584 0.037 0.000 1.114 42 A CA 0.211 52.261 52.037 0.022 0.000 0.797 42 A CB 0.180 19.194 19.000 0.023 0.000 1.067 42 A HN 0.299 nan 8.150 nan 0.000 0.514 43 A N 0.593 123.435 122.820 0.036 0.000 2.532 43 A HA 0.556 4.875 4.320 -0.001 0.000 0.296 43 A C -0.673 176.937 177.584 0.042 0.000 1.058 43 A CA -0.175 51.892 52.037 0.050 0.000 0.729 43 A CB 0.765 19.785 19.000 0.033 0.000 1.285 43 A HN 1.129 nan 8.150 nan 0.000 0.396 44 D N 1.237 121.673 120.400 0.060 0.000 2.414 44 D HA 0.270 4.910 4.640 -0.001 0.000 0.251 44 D C 1.636 177.938 176.300 0.004 0.000 1.252 44 D CA 0.250 54.266 54.000 0.028 0.000 0.999 44 D CB 0.027 40.842 40.800 0.025 0.000 1.093 44 D HN 0.872 nan 8.370 nan 0.000 0.515 45 V N -1.251 118.648 119.914 -0.026 0.000 2.453 45 V HA -0.222 3.898 4.120 -0.001 0.000 0.252 45 V C 2.080 178.146 176.094 -0.046 0.000 1.068 45 V CA 2.095 64.374 62.300 -0.035 0.000 1.070 45 V CB -1.530 30.264 31.823 -0.048 0.000 0.664 45 V HN 0.597 nan 8.190 nan 0.000 0.461 46 V N -1.945 117.917 119.914 -0.087 0.000 3.406 46 V HA 0.671 4.791 4.120 -0.001 0.000 0.263 46 V C 1.763 177.869 176.094 0.020 0.000 1.172 46 V CA 0.999 63.237 62.300 -0.103 0.000 1.140 46 V CB -0.494 31.134 31.823 -0.325 0.000 0.784 46 V HN 1.213 nan 8.190 nan 0.000 0.467 47 G N -1.908 106.928 108.800 0.060 0.000 2.184 47 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.206 47 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.206 47 G C -0.108 174.815 174.900 0.039 0.000 0.995 47 G CA -0.109 45.036 45.100 0.074 0.000 0.651 47 G HN 0.521 nan 8.290 nan 0.000 0.511 48 W N 2.377 123.501 121.300 -0.294 0.000 2.251 48 W HA 0.418 5.078 4.660 -0.001 0.000 0.327 48 W C 1.139 177.599 176.519 -0.097 0.000 1.361 48 W CA 0.697 57.837 57.345 -0.343 0.000 1.234 48 W CB 0.927 30.305 29.460 -0.136 0.000 1.212 48 W HN 0.316 nan 8.180 nan 0.000 0.557 49 T N 0.876 115.549 114.554 0.198 0.000 2.952 49 T HA 0.288 4.638 4.350 -0.001 0.000 0.286 49 T C -1.988 172.814 174.700 0.170 0.000 1.024 49 T CA -2.003 60.218 62.100 0.201 0.000 1.029 49 T CB 1.932 70.929 68.868 0.215 0.000 1.094 49 T HN 0.097 nan 8.240 nan 0.000 0.515 50 P HA -0.072 nan 4.420 nan 0.000 0.218 50 P C 1.499 178.840 177.300 0.068 0.000 1.146 50 P CA 0.375 63.531 63.100 0.092 0.000 0.813 50 P CB 0.002 31.735 31.700 0.055 0.000 0.778 51 L N -1.778 119.460 121.223 0.025 0.000 2.093 51 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 51 L C 2.135 178.931 176.870 -0.122 0.000 1.085 51 L CA 1.963 56.771 54.840 -0.054 0.000 0.755 51 L CB -1.082 40.913 42.059 -0.106 0.000 0.904 51 L HN -0.003 nan 8.230 nan 0.000 0.435 52 H N -1.039 117.918 119.070 -0.188 0.000 2.293 52 H HA -0.128 4.428 4.556 -0.001 0.000 0.300 52 H C 2.164 177.305 175.328 -0.312 0.000 1.082 52 H CA 2.370 58.148 56.048 -0.449 0.000 1.308 52 H CB -0.191 29.059 29.762 -0.854 0.000 1.375 52 H HN 0.240 nan 8.280 nan 0.000 0.495 53 L N -0.227 121.054 121.223 0.097 0.000 1.956 53 L HA -0.271 4.069 4.340 -0.001 0.000 0.216 53 L C 2.782 179.906 176.870 0.423 0.000 1.073 53 L CA 1.213 56.283 54.840 0.384 0.000 0.762 53 L CB -0.701 41.599 42.059 0.403 0.000 0.889 53 L HN 0.371 nan 8.230 nan 0.000 0.433 54 A N -0.268 122.713 122.820 0.269 0.000 1.917 54 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 54 A C 2.466 180.102 177.584 0.088 0.000 1.182 54 A CA 2.119 54.307 52.037 0.252 0.000 0.633 54 A CB -0.846 18.248 19.000 0.156 0.000 0.819 54 A HN 0.501 nan 8.150 nan 0.000 0.448 55 A N -1.591 121.225 122.820 -0.006 0.000 1.877 55 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 55 A C 2.156 179.623 177.584 -0.194 0.000 1.186 55 A CA 1.671 53.636 52.037 -0.121 0.000 0.620 55 A CB -0.862 18.049 19.000 -0.149 0.000 0.822 55 A HN 0.753 nan 8.150 nan 0.000 0.443 56 Y N -0.891 119.251 120.300 -0.263 0.000 2.097 56 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 56 Y C 1.304 176.908 175.900 -0.493 0.000 1.152 56 Y CA 1.843 59.668 58.100 -0.459 0.000 1.136 56 Y CB -0.348 37.876 38.460 -0.393 0.000 0.975 56 Y HN 0.416 nan 8.280 nan 0.000 0.498 57 W N 1.167 122.432 121.300 -0.060 0.000 3.387 57 W HA 0.378 5.038 4.660 -0.000 0.000 0.403 57 W C 1.351 177.464 176.519 -0.677 0.000 1.073 57 W CA 0.268 57.474 57.345 -0.233 0.000 1.866 57 W CB -0.455 28.941 29.460 -0.106 0.000 0.981 57 W HN 0.301 nan 8.180 nan 0.000 0.802 58 G N 1.695 109.968 108.800 -0.879 0.000 2.421 58 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.300 58 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.300 58 G C -0.051 174.607 174.900 -0.403 0.000 0.974 58 G CA -0.022 44.424 45.100 -1.090 0.000 1.062 58 G HN 0.451 nan 8.290 nan 0.000 0.514 59 H N -0.346 118.662 119.070 -0.103 0.000 2.741 59 H HA 0.278 4.834 4.556 -0.001 0.000 0.261 59 H C 1.387 176.693 175.328 -0.037 0.000 1.365 59 H CA -0.445 55.589 56.048 -0.024 0.000 1.266 59 H CB 1.010 30.784 29.762 0.019 0.000 1.485 59 H HN 0.283 nan 8.280 nan 0.000 0.529 60 L N 2.849 124.115 121.223 0.072 0.000 1.961 60 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 60 L C 2.389 179.280 176.870 0.034 0.000 1.072 60 L CA 1.961 56.821 54.840 0.033 0.000 0.749 60 L CB -0.321 41.755 42.059 0.029 0.000 0.889 60 L HN 0.580 nan 8.230 nan 0.000 0.432 61 E N -0.541 119.682 120.200 0.039 0.000 2.208 61 E HA -0.284 4.066 4.350 -0.001 0.000 0.202 61 E C 2.105 178.711 176.600 0.010 0.000 1.014 61 E CA 2.091 58.503 56.400 0.019 0.000 0.819 61 E CB -0.272 29.436 29.700 0.014 0.000 0.735 61 E HN 0.693 nan 8.360 nan 0.000 0.469 62 I N -0.181 120.400 120.570 0.018 0.000 2.716 62 I HA -0.156 4.013 4.170 -0.001 0.000 0.259 62 I C 2.112 178.235 176.117 0.010 0.000 1.172 62 I CA 0.152 61.456 61.300 0.006 0.000 1.478 62 I CB 0.176 38.173 38.000 -0.004 0.000 1.104 62 I HN 0.050 nan 8.210 nan 0.000 0.439 63 V N 1.111 121.035 119.914 0.016 0.000 2.407 63 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 63 V C 2.245 178.331 176.094 -0.014 0.000 1.055 63 V CA 1.830 64.126 62.300 -0.007 0.000 1.049 63 V CB -0.626 31.185 31.823 -0.020 0.000 0.662 63 V HN 0.459 nan 8.190 nan 0.000 0.455 64 E N -0.001 120.195 120.200 -0.008 0.000 2.028 64 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 64 E C 2.153 178.748 176.600 -0.008 0.000 0.984 64 E CA 1.295 57.690 56.400 -0.009 0.000 0.800 64 E CB -0.265 29.433 29.700 -0.003 0.000 0.758 64 E HN 0.421 nan 8.360 nan 0.000 0.448 65 V N 1.789 121.699 119.914 -0.007 0.000 2.982 65 V HA -0.208 3.912 4.120 -0.001 0.000 0.265 65 V C 1.955 178.044 176.094 -0.009 0.000 1.122 65 V CA 1.283 63.578 62.300 -0.008 0.000 1.143 65 V CB -0.506 31.311 31.823 -0.010 0.000 0.726 65 V HN 0.258 nan 8.190 nan 0.000 0.507 66 L N -1.601 119.616 121.223 -0.010 0.000 2.286 66 L HA 0.089 4.429 4.340 -0.001 0.000 0.203 66 L C 2.222 179.083 176.870 -0.015 0.000 1.068 66 L CA 0.658 55.492 54.840 -0.011 0.000 0.811 66 L CB -0.316 41.737 42.059 -0.010 0.000 0.989 66 L HN 0.239 nan 8.230 nan 0.000 0.467 67 L N 0.487 121.699 121.223 -0.019 0.000 2.046 67 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 67 L C 2.696 179.557 176.870 -0.014 0.000 1.077 67 L CA 1.359 56.186 54.840 -0.021 0.000 0.747 67 L CB -0.472 41.572 42.059 -0.024 0.000 0.896 67 L HN 0.274 nan 8.230 nan 0.000 0.432 68 K N 0.830 121.224 120.400 -0.011 0.000 2.063 68 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 68 K C 0.957 177.552 176.600 -0.007 0.000 1.048 68 K CA 1.842 58.125 56.287 -0.008 0.000 0.928 68 K CB -0.036 32.461 32.500 -0.006 0.000 0.713 68 K HN 0.284 nan 8.250 nan 0.000 0.442 69 N N -0.081 118.614 118.700 -0.008 0.000 2.375 69 N HA 0.109 4.848 4.740 -0.001 0.000 0.220 69 N C 0.174 175.679 175.510 -0.008 0.000 1.170 69 N CA 0.760 53.806 53.050 -0.008 0.000 0.833 69 N CB 0.814 39.297 38.487 -0.007 0.000 1.069 69 N HN 0.449 nan 8.380 nan 0.000 0.479 70 G N -0.639 108.156 108.800 -0.010 0.000 2.155 70 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.257 70 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.257 70 G C 0.370 175.262 174.900 -0.014 0.000 0.983 70 G CA 0.177 45.271 45.100 -0.011 0.000 0.676 70 G HN 0.649 nan 8.290 nan 0.000 0.528 71 A N 0.044 122.854 122.820 -0.016 0.000 2.540 71 A HA 0.420 4.740 4.320 -0.001 0.000 0.239 71 A C 0.682 178.249 177.584 -0.028 0.000 1.061 71 A CA 0.693 52.718 52.037 -0.019 0.000 0.758 71 A CB 0.282 19.270 19.000 -0.020 0.000 0.991 71 A HN 0.538 nan 8.150 nan 0.000 0.502 72 D N 2.035 122.417 120.400 -0.031 0.000 2.434 72 D HA 0.013 4.653 4.640 -0.001 0.000 0.252 72 D C 0.895 177.162 176.300 -0.054 0.000 1.185 72 D CA 0.308 54.285 54.000 -0.038 0.000 0.886 72 D CB 1.133 41.906 40.800 -0.045 0.000 1.148 72 D HN 0.211 nan 8.370 nan 0.000 0.483 73 V N 4.192 124.076 119.914 -0.050 0.000 3.461 73 V HA -0.027 4.093 4.120 -0.001 0.000 0.267 73 V C 0.471 176.522 176.094 -0.071 0.000 1.186 73 V CA 0.894 63.154 62.300 -0.068 0.000 1.154 73 V CB -0.387 31.404 31.823 -0.053 0.000 0.802 73 V HN 0.432 nan 8.190 nan 0.000 0.474 74 N N 0.859 119.532 118.700 -0.044 0.000 2.299 74 N HA 0.386 5.126 4.740 -0.001 0.000 0.246 74 N C 0.060 175.576 175.510 0.009 0.000 1.254 74 N CA 0.447 53.494 53.050 -0.005 0.000 0.879 74 N CB 0.874 39.379 38.487 0.031 0.000 1.214 74 N HN 0.401 nan 8.380 nan 0.000 0.510 75 A N 0.916 123.709 122.820 -0.045 0.000 2.488 75 A HA 0.383 4.702 4.320 -0.001 0.000 0.249 75 A C -0.346 177.309 177.584 0.118 0.000 1.083 75 A CA -0.010 51.988 52.037 -0.065 0.000 0.768 75 A CB -0.332 18.659 19.000 -0.016 0.000 1.017 75 A HN 0.318 nan 8.150 nan 0.000 0.496 76 Y N 0.490 120.896 120.300 0.177 0.000 2.567 76 Y HA 0.689 5.239 4.550 -0.001 0.000 0.333 76 Y C -0.099 175.868 175.900 0.112 0.000 1.106 76 Y CA -2.054 56.167 58.100 0.201 0.000 1.157 76 Y CB 0.504 39.030 38.460 0.110 0.000 1.277 76 Y HN 0.697 nan 8.280 nan 0.000 0.490 77 D N -1.663 118.929 120.400 0.320 0.000 2.466 77 D HA 0.174 4.813 4.640 -0.001 0.000 0.262 77 D C 1.006 177.459 176.300 0.255 0.000 1.177 77 D CA -0.270 53.840 54.000 0.183 0.000 1.035 77 D CB 0.426 41.370 40.800 0.240 0.000 1.105 77 D HN 0.737 nan 8.370 nan 0.000 0.551 78 T N -2.337 112.317 114.554 0.166 0.000 3.202 78 T HA -0.053 4.297 4.350 -0.001 0.000 0.267 78 T C 0.936 175.678 174.700 0.069 0.000 1.183 78 T CA 0.402 62.571 62.100 0.115 0.000 1.055 78 T CB -0.327 68.577 68.868 0.061 0.000 0.898 78 T HN 0.295 nan 8.240 nan 0.000 0.555 79 L N 0.184 121.450 121.223 0.072 0.000 3.358 79 L HA 0.453 4.793 4.340 -0.001 0.000 0.301 79 L C 1.671 178.508 176.870 -0.054 0.000 1.276 79 L CA 0.630 55.474 54.840 0.006 0.000 1.028 79 L CB -0.360 41.711 42.059 0.020 0.000 1.421 79 L HN 0.533 nan 8.230 nan 0.000 0.604 80 G N 0.431 109.179 108.800 -0.086 0.000 2.168 80 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.263 80 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.263 80 G C 0.536 175.366 174.900 -0.118 0.000 0.977 80 G CA 0.786 45.753 45.100 -0.221 0.000 0.659 80 G HN 0.420 nan 8.290 nan 0.000 0.533 81 S N 0.626 116.309 115.700 -0.028 0.000 2.499 81 S HA 0.683 5.153 4.470 -0.001 0.000 0.279 81 S C 0.790 175.520 174.600 0.218 0.000 1.219 81 S CA 0.750 58.897 58.200 -0.087 0.000 1.062 81 S CB 0.836 64.005 63.200 -0.051 0.000 0.978 81 S HN 1.227 nan 8.310 nan 0.000 0.489 82 T N 2.973 117.702 114.554 0.293 0.000 2.923 82 T HA 0.540 4.889 4.350 -0.001 0.000 0.281 82 T C -2.213 172.413 174.700 -0.123 0.000 0.995 82 T CA -1.874 60.321 62.100 0.159 0.000 0.985 82 T CB 0.914 69.886 68.868 0.173 0.000 1.114 82 T HN 0.289 nan 8.240 nan 0.000 0.548 83 P HA 0.005 nan 4.420 nan 0.000 0.218 83 P C 1.606 178.789 177.300 -0.195 0.000 1.149 83 P CA 0.222 63.051 63.100 -0.452 0.000 0.817 83 P CB -0.025 31.391 31.700 -0.473 0.000 0.785 84 L N -1.216 119.923 121.223 -0.141 0.000 2.083 84 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 84 L C 2.087 178.908 176.870 -0.081 0.000 1.083 84 L CA 2.027 56.792 54.840 -0.125 0.000 0.752 84 L CB -1.283 40.678 42.059 -0.163 0.000 0.899 84 L HN 0.024 nan 8.230 nan 0.000 0.433 85 H N -1.086 117.957 119.070 -0.044 0.000 2.353 85 H HA -0.129 4.427 4.556 -0.001 0.000 0.300 85 H C 2.134 177.491 175.328 0.048 0.000 1.090 85 H CA 2.253 58.306 56.048 0.008 0.000 1.327 85 H CB -0.099 29.669 29.762 0.010 0.000 1.383 85 H HN 0.300 nan 8.280 nan 0.000 0.508 86 L N -0.529 120.762 121.223 0.113 0.000 2.027 86 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 86 L C 2.778 179.665 176.870 0.027 0.000 1.074 86 L CA 0.911 55.777 54.840 0.044 0.000 0.745 86 L CB -0.604 41.408 42.059 -0.078 0.000 0.898 86 L HN 0.323 nan 8.230 nan 0.000 0.433 87 A N 0.251 123.074 122.820 0.006 0.000 1.902 87 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 87 A C 2.516 180.135 177.584 0.058 0.000 1.181 87 A CA 1.700 53.770 52.037 0.055 0.000 0.623 87 A CB -0.632 18.362 19.000 -0.010 0.000 0.818 87 A HN 0.396 nan 8.150 nan 0.000 0.443 88 A N -1.358 121.494 122.820 0.054 0.000 1.969 88 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 88 A C 2.035 179.729 177.584 0.183 0.000 1.169 88 A CA 1.966 54.039 52.037 0.061 0.000 0.635 88 A CB -0.744 18.285 19.000 0.048 0.000 0.810 88 A HN 0.689 nan 8.150 nan 0.000 0.445 89 H N -1.273 117.897 119.070 0.167 0.000 2.357 89 H HA 0.038 4.594 4.556 -0.001 0.000 0.301 89 H C 1.073 176.640 175.328 0.398 0.000 1.082 89 H CA 1.382 57.618 56.048 0.312 0.000 1.342 89 H CB -0.317 29.668 29.762 0.371 0.000 1.389 89 H HN 0.511 nan 8.280 nan 0.000 0.511 90 F N -0.663 119.191 119.950 -0.160 0.000 2.692 90 F HA 0.186 4.712 4.527 -0.001 0.000 0.303 90 F C 1.589 176.935 175.800 -0.756 0.000 1.114 90 F CA 0.015 57.777 58.000 -0.395 0.000 1.361 90 F CB 0.534 39.296 39.000 -0.397 0.000 1.063 90 F HN 0.397 nan 8.300 nan 0.000 0.550 91 G N 0.466 108.763 108.800 -0.839 0.000 2.179 91 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.257 91 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.257 91 G C 0.026 174.572 174.900 -0.589 0.000 1.010 91 G CA -0.261 44.117 45.100 -1.203 0.000 0.736 91 G HN 0.500 nan 8.290 nan 0.000 0.513 92 H N 0.165 119.111 119.070 -0.206 0.000 3.195 92 H HA 0.211 4.767 4.556 -0.000 0.000 0.241 92 H C 1.874 177.137 175.328 -0.108 0.000 1.823 92 H CA 0.292 56.266 56.048 -0.122 0.000 1.466 92 H CB 0.258 29.963 29.762 -0.094 0.000 1.819 92 H HN 0.340 nan 8.280 nan 0.000 0.575 93 L N 2.404 123.598 121.223 -0.049 0.000 1.997 93 L HA -0.305 4.035 4.340 -0.001 0.000 0.227 93 L C 1.953 178.813 176.870 -0.017 0.000 1.087 93 L CA 1.976 56.793 54.840 -0.038 0.000 0.797 93 L CB -0.311 41.729 42.059 -0.031 0.000 0.902 93 L HN 0.473 nan 8.230 nan 0.000 0.441 94 E N -0.414 119.788 120.200 0.003 0.000 2.070 94 E HA -0.279 4.070 4.350 -0.001 0.000 0.197 94 E C 2.253 178.844 176.600 -0.016 0.000 1.004 94 E CA 1.976 58.376 56.400 0.001 0.000 0.805 94 E CB -0.423 29.285 29.700 0.015 0.000 0.744 94 E HN 0.655 nan 8.360 nan 0.000 0.451 95 I N 1.022 121.587 120.570 -0.008 0.000 2.208 95 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 95 I C 2.492 178.569 176.117 -0.066 0.000 1.097 95 I CA 0.770 62.050 61.300 -0.033 0.000 1.363 95 I CB -0.424 37.557 38.000 -0.030 0.000 1.051 95 I HN -0.021 nan 8.210 nan 0.000 0.413 96 V N 0.992 120.867 119.914 -0.064 0.000 2.324 96 V HA -0.300 3.819 4.120 -0.001 0.000 0.250 96 V C 2.428 178.415 176.094 -0.179 0.000 1.060 96 V CA 2.036 64.270 62.300 -0.109 0.000 1.042 96 V CB -0.642 31.128 31.823 -0.090 0.000 0.650 96 V HN 0.474 nan 8.190 nan 0.000 0.450 97 E N -0.383 119.728 120.200 -0.148 0.000 2.033 97 E HA -0.130 4.220 4.350 -0.001 0.000 0.189 97 E C 2.295 178.801 176.600 -0.157 0.000 0.979 97 E CA 1.280 57.566 56.400 -0.190 0.000 0.802 97 E CB -0.259 29.400 29.700 -0.068 0.000 0.763 97 E HN 0.443 nan 8.360 nan 0.000 0.449 98 V N 2.099 121.962 119.914 -0.085 0.000 2.324 98 V HA -0.286 3.834 4.120 -0.001 0.000 0.250 98 V C 2.402 178.448 176.094 -0.081 0.000 1.060 98 V CA 1.608 63.873 62.300 -0.058 0.000 1.042 98 V CB -0.519 31.281 31.823 -0.038 0.000 0.650 98 V HN 0.266 nan 8.190 nan 0.000 0.450 99 L N -1.160 119.996 121.223 -0.111 0.000 2.093 99 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 99 L C 2.376 179.158 176.870 -0.146 0.000 1.085 99 L CA 1.319 56.088 54.840 -0.118 0.000 0.755 99 L CB -0.385 41.596 42.059 -0.129 0.000 0.904 99 L HN 0.312 nan 8.230 nan 0.000 0.435 100 L N -0.353 120.717 121.223 -0.255 0.000 2.093 100 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 100 L C 2.443 179.222 176.870 -0.151 0.000 1.085 100 L CA 1.309 55.911 54.840 -0.397 0.000 0.755 100 L CB -0.310 41.100 42.059 -1.081 0.000 0.904 100 L HN 0.212 nan 8.230 nan 0.000 0.435 101 K N -0.436 119.925 120.400 -0.066 0.000 2.365 101 K HA -0.043 4.276 4.320 -0.001 0.000 0.199 101 K C 1.074 177.704 176.600 0.050 0.000 1.045 101 K CA 0.545 56.891 56.287 0.098 0.000 0.962 101 K CB -0.043 32.507 32.500 0.084 0.000 0.759 101 K HN 0.303 nan 8.250 nan 0.000 0.469 102 N N -0.020 118.680 118.700 0.000 0.000 2.235 102 N HA 0.027 4.767 4.740 -0.001 0.000 0.209 102 N C 0.543 176.051 175.510 -0.004 0.000 1.122 102 N CA 0.622 53.670 53.050 -0.003 0.000 0.845 102 N CB 1.478 39.952 38.487 -0.021 0.000 1.004 102 N HN 0.377 nan 8.380 nan 0.000 0.499 103 G N 0.477 109.282 108.800 0.008 0.000 2.179 103 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 103 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 103 G C 0.297 175.192 174.900 -0.008 0.000 0.990 103 G CA -0.063 45.043 45.100 0.011 0.000 0.646 103 G HN 0.492 nan 8.290 nan 0.000 0.517 104 A N 0.701 123.496 122.820 -0.042 0.000 2.573 104 A HA 0.388 4.708 4.320 -0.001 0.000 0.250 104 A C 0.615 178.173 177.584 -0.043 0.000 1.049 104 A CA 1.039 53.040 52.037 -0.061 0.000 0.767 104 A CB 0.118 19.052 19.000 -0.110 0.000 0.965 104 A HN 0.697 nan 8.150 nan 0.000 0.514 105 D N 3.092 123.478 120.400 -0.024 0.000 2.346 105 D HA 0.022 4.661 4.640 -0.001 0.000 0.267 105 D C 1.069 177.345 176.300 -0.041 0.000 1.320 105 D CA 0.363 54.357 54.000 -0.009 0.000 0.951 105 D CB 0.741 41.550 40.800 0.015 0.000 1.079 105 D HN 0.256 nan 8.370 nan 0.000 0.509 106 V N 4.576 124.470 119.914 -0.033 0.000 2.688 106 V HA -0.156 3.963 4.120 -0.001 0.000 0.256 106 V C 0.919 176.972 176.094 -0.069 0.000 1.084 106 V CA 1.495 63.762 62.300 -0.055 0.000 1.103 106 V CB -0.297 31.526 31.823 0.001 0.000 0.688 106 V HN 0.544 nan 8.190 nan 0.000 0.480 107 N N 0.661 119.337 118.700 -0.041 0.000 2.275 107 N HA 0.318 5.058 4.740 -0.001 0.000 0.236 107 N C 0.293 175.793 175.510 -0.015 0.000 1.154 107 N CA 0.589 53.616 53.050 -0.038 0.000 0.866 107 N CB 0.703 39.180 38.487 -0.017 0.000 1.093 107 N HN 0.497 nan 8.380 nan 0.000 0.515 108 A N 1.220 124.024 122.820 -0.026 0.000 2.565 108 A HA 0.096 4.416 4.320 -0.001 0.000 0.237 108 A C 0.308 177.999 177.584 0.178 0.000 1.053 108 A CA 0.538 52.615 52.037 0.067 0.000 0.755 108 A CB 0.260 19.314 19.000 0.091 0.000 0.980 108 A HN 0.165 nan 8.150 nan 0.000 0.506 109 K N 1.792 122.296 120.400 0.173 0.000 2.324 109 K HA 0.410 4.730 4.320 -0.001 0.000 0.253 109 K C -0.901 175.731 176.600 0.053 0.000 0.932 109 K CA -0.831 55.552 56.287 0.159 0.000 0.799 109 K CB 1.682 34.227 32.500 0.074 0.000 1.154 109 K HN 0.851 nan 8.250 nan 0.000 0.425 110 D N 0.476 120.854 120.400 -0.037 0.000 2.506 110 D HA 0.064 4.703 4.640 -0.001 0.000 0.272 110 D C 0.244 176.472 176.300 -0.120 0.000 1.214 110 D CA -0.385 53.516 54.000 -0.164 0.000 1.067 110 D CB 0.452 41.074 40.800 -0.297 0.000 1.117 110 D HN 0.327 nan 8.370 nan 0.000 0.578 111 D N -0.962 119.361 120.400 -0.129 0.000 2.228 111 D HA -0.143 4.497 4.640 -0.001 0.000 0.203 111 D C 0.870 177.105 176.300 -0.109 0.000 0.988 111 D CA 0.978 54.913 54.000 -0.110 0.000 0.864 111 D CB -0.255 40.489 40.800 -0.092 0.000 0.928 111 D HN 0.367 nan 8.370 nan 0.000 0.469 112 N N -0.182 118.450 118.700 -0.113 0.000 2.398 112 N HA 0.100 4.840 4.740 -0.001 0.000 0.188 112 N C 1.160 176.584 175.510 -0.143 0.000 1.122 112 N CA 0.784 53.745 53.050 -0.149 0.000 0.866 112 N CB 0.775 39.183 38.487 -0.131 0.000 0.970 112 N HN 0.197 nan 8.380 nan 0.000 0.462 113 G N 1.307 110.060 108.800 -0.078 0.000 2.198 113 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.257 113 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.257 113 G C -0.130 174.813 174.900 0.072 0.000 1.042 113 G CA -0.160 44.931 45.100 -0.016 0.000 0.791 113 G HN 0.335 nan 8.290 nan 0.000 0.502 114 I N 1.388 122.008 120.570 0.084 0.000 2.392 114 I HA 0.498 4.668 4.170 -0.001 0.000 0.295 114 I C 1.081 177.439 176.117 0.402 0.000 0.985 114 I CA -0.196 61.233 61.300 0.214 0.000 1.221 114 I CB 1.681 39.723 38.000 0.069 0.000 1.366 114 I HN 0.300 nan 8.210 nan 0.000 0.467 115 T N 1.886 116.715 114.554 0.458 0.000 2.948 115 T HA 0.413 4.763 4.350 -0.001 0.000 0.285 115 T C -2.202 172.545 174.700 0.078 0.000 1.019 115 T CA -2.024 60.204 62.100 0.213 0.000 1.013 115 T CB 1.912 70.773 68.868 -0.011 0.000 1.117 115 T HN 0.220 nan 8.240 nan 0.000 0.533 116 P HA -0.022 nan 4.420 nan 0.000 0.218 116 P C 1.618 178.916 177.300 -0.002 0.000 1.149 116 P CA 0.279 63.274 63.100 -0.175 0.000 0.817 116 P CB -0.005 31.526 31.700 -0.282 0.000 0.785 117 L N -1.264 119.944 121.223 -0.025 0.000 2.056 117 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 117 L C 2.212 179.134 176.870 0.087 0.000 1.078 117 L CA 1.963 56.806 54.840 0.005 0.000 0.749 117 L CB -1.432 40.590 42.059 -0.062 0.000 0.901 117 L HN 0.047 nan 8.230 nan 0.000 0.433 118 H N -1.640 117.469 119.070 0.065 0.000 2.289 118 H HA -0.220 4.336 4.556 -0.001 0.000 0.296 118 H C 1.970 177.355 175.328 0.095 0.000 1.091 118 H CA 1.570 57.665 56.048 0.079 0.000 1.274 118 H CB 0.063 29.875 29.762 0.082 0.000 1.364 118 H HN 0.217 nan 8.280 nan 0.000 0.490 119 L N 0.462 121.836 121.223 0.252 0.000 1.937 119 L HA -0.157 4.182 4.340 -0.001 0.000 0.213 119 L C 2.793 179.841 176.870 0.298 0.000 1.077 119 L CA 1.883 56.866 54.840 0.239 0.000 0.758 119 L CB -1.507 40.668 42.059 0.193 0.000 0.888 119 L HN 0.318 nan 8.230 nan 0.000 0.433 120 A N -0.746 122.241 122.820 0.277 0.000 1.971 120 A HA -0.281 4.039 4.320 -0.001 0.000 0.222 120 A C 2.428 180.103 177.584 0.150 0.000 1.182 120 A CA 2.443 54.643 52.037 0.271 0.000 0.649 120 A CB -1.016 18.108 19.000 0.205 0.000 0.818 120 A HN 0.515 nan 8.150 nan 0.000 0.458 121 A N 0.068 122.967 122.820 0.131 0.000 1.835 121 A HA -0.251 4.069 4.320 -0.001 0.000 0.215 121 A C 2.092 179.703 177.584 0.045 0.000 1.199 121 A CA 1.885 53.974 52.037 0.087 0.000 0.615 121 A CB -0.791 18.279 19.000 0.117 0.000 0.838 121 A HN 0.568 nan 8.150 nan 0.000 0.444 122 N N -0.384 118.360 118.700 0.073 0.000 2.192 122 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 122 N C 1.667 177.163 175.510 -0.022 0.000 1.013 122 N CA 1.419 54.491 53.050 0.036 0.000 0.863 122 N CB -0.271 38.261 38.487 0.075 0.000 0.990 122 N HN 0.422 nan 8.380 nan 0.000 0.430 123 R N -0.473 120.001 120.500 -0.044 0.000 2.310 123 R HA 0.127 4.466 4.340 -0.001 0.000 0.202 123 R C 0.767 176.777 176.300 -0.484 0.000 0.933 123 R CA 0.653 56.607 56.100 -0.243 0.000 1.054 123 R CB -0.325 29.832 30.300 -0.239 0.000 0.985 123 R HN 0.265 nan 8.270 nan 0.000 0.489 124 G N 0.571 109.201 108.800 -0.283 0.000 2.179 124 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.257 124 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.257 124 G C -0.528 174.230 174.900 -0.235 0.000 1.010 124 G CA 0.219 45.178 45.100 -0.235 0.000 0.736 124 G HN 0.456 nan 8.290 nan 0.000 0.513 125 H N 0.317 119.380 119.070 -0.011 0.000 2.855 125 H HA 0.309 4.865 4.556 -0.001 0.000 0.238 125 H C 1.903 177.231 175.328 0.000 0.000 1.847 125 H CA -0.314 55.725 56.048 -0.016 0.000 1.368 125 H CB 0.215 29.966 29.762 -0.018 0.000 1.758 125 H HN 0.182 nan 8.280 nan 0.000 0.546 126 L N 1.043 122.315 121.223 0.082 0.000 2.051 126 L HA -0.255 4.085 4.340 -0.001 0.000 0.214 126 L C 2.166 179.072 176.870 0.060 0.000 1.076 126 L CA 1.749 56.624 54.840 0.058 0.000 0.758 126 L CB -0.369 41.711 42.059 0.035 0.000 0.890 126 L HN 0.492 nan 8.230 nan 0.000 0.433 127 E N -0.931 119.305 120.200 0.060 0.000 2.072 127 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 127 E C 2.225 178.852 176.600 0.045 0.000 0.985 127 E CA 0.941 57.368 56.400 0.045 0.000 0.801 127 E CB -0.155 29.565 29.700 0.033 0.000 0.750 127 E HN 0.307 nan 8.360 nan 0.000 0.452 128 I N 0.706 121.307 120.570 0.052 0.000 2.264 128 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 128 I C 2.233 178.379 176.117 0.048 0.000 1.111 128 I CA 0.962 62.284 61.300 0.036 0.000 1.382 128 I CB -0.506 37.516 38.000 0.037 0.000 1.060 128 I HN -0.032 nan 8.210 nan 0.000 0.418 129 V N 0.143 120.098 119.914 0.067 0.000 2.261 129 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 129 V C 2.387 178.512 176.094 0.051 0.000 1.047 129 V CA 1.868 64.203 62.300 0.059 0.000 1.015 129 V CB -0.696 31.165 31.823 0.063 0.000 0.642 129 V HN 0.430 nan 8.190 nan 0.000 0.446 130 E N -0.046 120.185 120.200 0.051 0.000 2.065 130 E HA -0.240 4.110 4.350 -0.001 0.000 0.201 130 E C 2.196 178.835 176.600 0.065 0.000 1.016 130 E CA 2.014 58.444 56.400 0.051 0.000 0.818 130 E CB -0.362 29.365 29.700 0.045 0.000 0.749 130 E HN 0.465 nan 8.360 nan 0.000 0.453 131 V N 1.446 121.402 119.914 0.069 0.000 2.255 131 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 131 V C 2.396 178.569 176.094 0.132 0.000 1.051 131 V CA 1.712 64.076 62.300 0.107 0.000 1.018 131 V CB -0.617 31.239 31.823 0.055 0.000 0.641 131 V HN 0.277 nan 8.190 nan 0.000 0.445 132 L N -0.711 120.547 121.223 0.059 0.000 2.081 132 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 132 L C 2.429 179.346 176.870 0.079 0.000 1.080 132 L CA 1.518 56.385 54.840 0.045 0.000 0.754 132 L CB -0.584 41.477 42.059 0.005 0.000 0.893 132 L HN 0.326 nan 8.230 nan 0.000 0.433 133 L N -0.485 120.779 121.223 0.067 0.000 2.056 133 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 133 L C 2.661 179.569 176.870 0.063 0.000 1.078 133 L CA 1.154 56.025 54.840 0.051 0.000 0.749 133 L CB -0.437 41.644 42.059 0.037 0.000 0.901 133 L HN 0.202 nan 8.230 nan 0.000 0.433 134 K N -0.254 120.200 120.400 0.089 0.000 2.063 134 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 134 K C 1.666 178.281 176.600 0.025 0.000 1.048 134 K CA 1.618 57.939 56.287 0.056 0.000 0.928 134 K CB -0.100 32.449 32.500 0.082 0.000 0.713 134 K HN 0.153 nan 8.250 nan 0.000 0.442 135 Y N 0.329 120.621 120.300 -0.013 0.000 2.477 135 Y HA 0.182 4.732 4.550 -0.000 0.000 0.303 135 Y C 0.620 176.509 175.900 -0.018 0.000 1.202 135 Y CA 0.531 58.621 58.100 -0.015 0.000 1.282 135 Y CB 0.343 38.792 38.460 -0.018 0.000 1.071 135 Y HN 0.273 nan 8.280 nan 0.000 0.510 136 G N 0.252 109.107 108.800 0.091 0.000 2.705 136 G HA2 0.335 4.295 3.960 -0.001 0.000 0.686 136 G HA3 0.335 4.295 3.960 -0.001 0.000 0.686 136 G C -0.919 174.005 174.900 0.041 0.000 1.285 136 G CA -0.579 44.547 45.100 0.045 0.000 0.800 136 G HN 0.877 nan 8.290 nan 0.000 0.611 137 A N 0.815 123.642 122.820 0.012 0.000 2.483 137 A HA 0.529 4.848 4.320 -0.001 0.000 0.315 137 A C -0.518 177.051 177.584 -0.024 0.000 1.027 137 A CA 0.318 52.349 52.037 -0.010 0.000 0.996 137 A CB 1.155 20.148 19.000 -0.011 0.000 1.288 137 A HN 1.531 nan 8.150 nan 0.000 0.371 138 D N 3.274 123.654 120.400 -0.034 0.000 2.422 138 D HA 0.119 4.759 4.640 -0.001 0.000 0.263 138 D C 1.839 178.108 176.300 -0.052 0.000 1.334 138 D CA 0.875 54.854 54.000 -0.035 0.000 1.105 138 D CB 0.396 41.177 40.800 -0.031 0.000 1.107 138 D HN 0.939 nan 8.370 nan 0.000 0.522 139 V N 1.749 121.642 119.914 -0.035 0.000 2.660 139 V HA -0.275 3.845 4.120 -0.001 0.000 0.257 139 V C 1.080 177.164 176.094 -0.016 0.000 1.088 139 V CA 1.616 63.900 62.300 -0.027 0.000 1.106 139 V CB -0.703 31.112 31.823 -0.014 0.000 0.686 139 V HN 0.285 nan 8.190 nan 0.000 0.481 140 N N 1.022 119.713 118.700 -0.014 0.000 2.268 140 N HA 0.524 5.264 4.740 -0.001 0.000 0.204 140 N C 0.536 176.058 175.510 0.021 0.000 1.124 140 N CA 0.596 53.653 53.050 0.011 0.000 0.838 140 N CB 0.243 38.732 38.487 0.004 0.000 0.994 140 N HN 0.689 nan 8.380 nan 0.000 0.489 141 A N 0.743 123.551 122.820 -0.021 0.000 2.540 141 A HA 0.072 4.392 4.320 -0.001 0.000 0.239 141 A C 0.111 177.758 177.584 0.105 0.000 1.061 141 A CA 0.280 52.313 52.037 -0.007 0.000 0.758 141 A CB 0.222 19.161 19.000 -0.102 0.000 0.991 141 A HN 0.277 nan 8.150 nan 0.000 0.502 142 Q N 1.279 121.172 119.800 0.154 0.000 2.316 142 Q HA 0.355 4.695 4.340 -0.001 0.000 0.264 142 Q C -0.766 175.356 176.000 0.202 0.000 0.987 142 Q CA -0.939 54.987 55.803 0.206 0.000 0.852 142 Q CB 1.801 30.609 28.738 0.118 0.000 1.287 142 Q HN 0.895 nan 8.270 nan 0.000 0.448 143 D N 1.302 121.799 120.400 0.162 0.000 2.398 143 D HA -0.057 4.582 4.640 -0.001 0.000 0.264 143 D C 0.748 176.994 176.300 -0.091 0.000 1.263 143 D CA -0.402 53.592 54.000 -0.009 0.000 1.037 143 D CB 0.527 41.198 40.800 -0.215 0.000 1.101 143 D HN 0.540 nan 8.370 nan 0.000 0.551 144 K N -1.122 119.114 120.400 -0.274 0.000 2.585 144 K HA -0.090 4.230 4.320 -0.001 0.000 0.194 144 K C 0.288 176.619 176.600 -0.449 0.000 1.037 144 K CA 0.923 56.963 56.287 -0.412 0.000 0.964 144 K CB -0.439 31.702 32.500 -0.598 0.000 0.787 144 K HN 0.266 nan 8.250 nan 0.000 0.488 145 F N 0.231 120.170 119.950 -0.019 0.000 2.688 145 F HA 0.349 4.876 4.527 -0.001 0.000 0.310 145 F C 1.211 177.011 175.800 0.000 0.000 1.098 145 F CA -0.432 57.559 58.000 -0.015 0.000 1.228 145 F CB 0.984 39.965 39.000 -0.030 0.000 1.042 145 F HN 0.230 nan 8.300 nan 0.000 0.557 146 G N 0.827 109.713 108.800 0.144 0.000 2.160 146 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.251 146 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.251 146 G C 0.198 175.180 174.900 0.136 0.000 1.008 146 G CA -0.194 44.979 45.100 0.122 0.000 0.724 146 G HN 0.122 nan 8.290 nan 0.000 0.514 147 K N 1.320 121.804 120.400 0.139 0.000 2.183 147 K HA 0.564 4.883 4.320 -0.001 0.000 0.274 147 K C 0.691 177.445 176.600 0.256 0.000 1.009 147 K CA 0.193 56.559 56.287 0.132 0.000 0.888 147 K CB 1.574 34.112 32.500 0.064 0.000 1.078 147 K HN 0.489 nan 8.250 nan 0.000 0.459 148 T N -2.157 112.577 114.554 0.301 0.000 2.945 148 T HA 0.421 4.770 4.350 -0.001 0.000 0.286 148 T C 1.380 176.296 174.700 0.361 0.000 1.025 148 T CA -0.516 61.822 62.100 0.396 0.000 1.039 148 T CB 1.719 70.732 68.868 0.242 0.000 1.068 148 T HN 0.417 nan 8.240 nan 0.000 0.497 149 A N 0.888 123.886 122.820 0.297 0.000 2.042 149 A HA -0.047 4.273 4.320 -0.001 0.000 0.222 149 A C 1.765 179.473 177.584 0.206 0.000 1.167 149 A CA 1.670 53.856 52.037 0.248 0.000 0.649 149 A CB -1.199 17.874 19.000 0.122 0.000 0.809 149 A HN 0.870 nan 8.150 nan 0.000 0.457 150 F N 1.238 121.235 119.950 0.078 0.000 2.074 150 F HA -0.116 4.411 4.527 -0.001 0.000 0.293 150 F C 1.855 177.687 175.800 0.053 0.000 1.116 150 F CA 1.875 59.907 58.000 0.052 0.000 1.212 150 F CB -0.391 38.633 39.000 0.039 0.000 0.998 150 F HN 0.251 nan 8.300 nan 0.000 0.471 151 D N 0.903 121.318 120.400 0.026 0.000 2.191 151 D HA -0.261 4.379 4.640 -0.001 0.000 0.195 151 D C 2.466 178.679 176.300 -0.145 0.000 1.003 151 D CA 2.004 55.950 54.000 -0.090 0.000 0.867 151 D CB -0.477 40.357 40.800 0.057 0.000 0.926 151 D HN 0.392 nan 8.370 nan 0.000 0.450 152 I N 1.202 121.735 120.570 -0.060 0.000 2.163 152 I HA -0.282 3.888 4.170 -0.001 0.000 0.240 152 I C 2.760 178.809 176.117 -0.114 0.000 1.081 152 I CA 1.297 62.566 61.300 -0.051 0.000 1.353 152 I CB -0.420 37.596 38.000 0.027 0.000 1.054 152 I HN 0.032 nan 8.210 nan 0.000 0.407 153 S N 1.458 117.070 115.700 -0.147 0.000 2.365 153 S HA -0.238 4.232 4.470 -0.001 0.000 0.225 153 S C 2.004 176.463 174.600 -0.235 0.000 1.039 153 S CA 1.333 59.434 58.200 -0.166 0.000 1.033 153 S CB -0.813 62.302 63.200 -0.141 0.000 0.887 153 S HN 0.242 nan 8.310 nan 0.000 0.447 154 I N 3.254 123.576 120.570 -0.412 0.000 2.226 154 I HA -0.124 4.046 4.170 -0.001 0.000 0.245 154 I C 2.549 178.554 176.117 -0.188 0.000 1.100 154 I CA 0.943 62.042 61.300 -0.335 0.000 1.374 154 I CB -1.155 36.571 38.000 -0.457 0.000 1.057 154 I HN 0.518 nan 8.210 nan 0.000 0.413 155 N N 0.411 119.011 118.700 -0.167 0.000 2.058 155 N HA -0.216 4.523 4.740 -0.001 0.000 0.191 155 N C 1.523 176.981 175.510 -0.087 0.000 1.037 155 N CA 1.360 54.346 53.050 -0.106 0.000 0.848 155 N CB -0.027 38.407 38.487 -0.088 0.000 1.021 155 N HN 0.291 nan 8.380 nan 0.000 0.422 156 N N 0.078 118.726 118.700 -0.087 0.000 2.453 156 N HA -0.032 4.707 4.740 -0.001 0.000 0.183 156 N C 0.966 176.435 175.510 -0.068 0.000 1.041 156 N CA 1.159 54.166 53.050 -0.070 0.000 0.900 156 N CB -0.341 38.107 38.487 -0.065 0.000 0.961 156 N HN 0.512 nan 8.380 nan 0.000 0.443 157 G N 0.395 109.147 108.800 -0.080 0.000 2.136 157 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.242 157 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.242 157 G C -0.040 174.827 174.900 -0.056 0.000 0.989 157 G CA 0.043 45.103 45.100 -0.066 0.000 0.682 157 G HN 0.449 nan 8.290 nan 0.000 0.522 158 N N 0.797 119.460 118.700 -0.062 0.000 2.415 158 N HA 0.316 5.056 4.740 -0.001 0.000 0.246 158 N C 1.200 176.690 175.510 -0.032 0.000 1.078 158 N CA -0.166 52.857 53.050 -0.044 0.000 0.942 158 N CB 0.728 39.188 38.487 -0.044 0.000 1.140 158 N HN 0.273 nan 8.380 nan 0.000 0.501 159 E N 2.648 122.838 120.200 -0.017 0.000 2.107 159 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 159 E C 0.063 176.674 176.600 0.020 0.000 0.982 159 E CA 1.012 57.414 56.400 0.003 0.000 0.809 159 E CB 0.313 30.016 29.700 0.004 0.000 0.756 159 E HN 0.643 nan 8.360 nan 0.000 0.459 160 D N 0.710 121.117 120.400 0.012 0.000 2.123 160 D HA -0.192 4.447 4.640 -0.001 0.000 0.196 160 D C 1.924 178.242 176.300 0.031 0.000 0.992 160 D CA 0.845 54.856 54.000 0.019 0.000 0.833 160 D CB -0.224 40.582 40.800 0.010 0.000 0.954 160 D HN 0.133 nan 8.370 nan 0.000 0.455 161 L N 0.554 121.793 121.223 0.027 0.000 2.044 161 L HA 0.037 4.377 4.340 -0.001 0.000 0.205 161 L C 2.069 178.990 176.870 0.085 0.000 1.075 161 L CA 1.613 56.479 54.840 0.043 0.000 0.747 161 L CB -0.850 41.222 42.059 0.022 0.000 0.903 161 L HN 0.020 nan 8.230 nan 0.000 0.435 162 A N -0.648 122.222 122.820 0.083 0.000 1.917 162 A HA -0.307 4.013 4.320 -0.001 0.000 0.219 162 A C 2.305 180.027 177.584 0.230 0.000 1.182 162 A CA 2.051 54.205 52.037 0.194 0.000 0.633 162 A CB -0.850 18.221 19.000 0.117 0.000 0.819 162 A HN 0.654 nan 8.150 nan 0.000 0.448 163 E N -0.273 120.005 120.200 0.129 0.000 2.012 163 E HA -0.224 4.125 4.350 -0.001 0.000 0.197 163 E C 2.018 178.662 176.600 0.074 0.000 1.007 163 E CA 1.538 57.993 56.400 0.091 0.000 0.816 163 E CB -0.310 29.424 29.700 0.057 0.000 0.762 163 E HN 0.623 nan 8.360 nan 0.000 0.451 164 I N 0.761 121.370 120.570 0.065 0.000 2.248 164 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 164 I C 1.895 178.047 176.117 0.058 0.000 1.107 164 I CA 1.209 62.540 61.300 0.052 0.000 1.373 164 I CB 0.007 38.035 38.000 0.047 0.000 1.055 164 I HN 0.215 nan 8.210 nan 0.000 0.418 165 L N 0.831 122.112 121.223 0.096 0.000 2.675 165 L HA -0.007 4.332 4.340 -0.001 0.000 0.239 165 L C 0.882 177.780 176.870 0.046 0.000 1.151 165 L CA -0.182 54.721 54.840 0.106 0.000 0.905 165 L CB -0.552 41.628 42.059 0.202 0.000 1.057 165 L HN 0.390 nan 8.230 nan 0.000 0.435 166 Q N 0.000 119.807 119.800 0.012 0.000 2.315 166 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 166 Q CA 0.000 55.758 55.803 -0.076 0.000 1.022 166 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 166 Q HN 0.000 nan 8.270 nan 0.000 0.481