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 3mom_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISISYSTTY SGWTVADYLA DWSAYFGDXX XXXGQVVDGS NTGGFNPGPF DATA SEQUENCE DGSQYALKST ASDAAFIAGG DLHYTLFSNP SHTLWGKLDS IALGDTLTGG DATA SEQUENCE ASSGGYALDS QEVSFSNLGL DSPIAQGRDG TVHKVVYGLM SGDSSALQGQ DATA SEQUENCE IDALLKAVDP SLSINSTFDQ LAAAGVAHAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.066 0.000 1.055 2 S CA 0.000 58.231 58.200 0.051 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 I N 2.057 122.671 120.570 0.074 0.000 2.710 3 I HA 0.443 4.797 4.170 0.307 0.000 0.286 3 I C 0.009 176.200 176.117 0.123 0.000 1.181 3 I CA 0.640 62.000 61.300 0.100 0.000 1.430 3 I CB 0.880 38.944 38.000 0.107 0.000 1.367 3 I HN 0.800 nan 8.210 nan 0.000 0.577 4 S N 7.520 123.304 115.700 0.139 0.000 2.521 4 S HA 0.645 5.300 4.470 0.307 0.000 0.295 4 S C -0.772 173.931 174.600 0.171 0.000 1.098 4 S CA -0.770 57.533 58.200 0.172 0.000 0.999 4 S CB 1.069 64.351 63.200 0.137 0.000 1.034 4 S HN 0.521 nan 8.310 nan 0.000 0.483 5 I N 3.164 123.856 120.570 0.203 0.000 2.441 5 I HA 0.440 4.794 4.170 0.307 0.000 0.295 5 I C -0.003 176.188 176.117 0.124 0.000 0.994 5 I CA -0.476 60.895 61.300 0.119 0.000 1.144 5 I CB 2.301 40.413 38.000 0.187 0.000 1.314 5 I HN 0.500 nan 8.210 nan 0.000 0.445 6 S N 4.537 120.209 115.700 -0.046 0.000 2.501 6 S HA 0.725 5.379 4.470 0.307 0.000 0.301 6 S C -1.221 173.257 174.600 -0.204 0.000 1.096 6 S CA -0.557 57.589 58.200 -0.090 0.000 1.063 6 S CB 1.385 64.506 63.200 -0.131 0.000 1.042 6 S HN 0.525 nan 8.310 nan 0.000 0.494 7 Y N -0.728 119.366 120.300 -0.343 0.000 2.552 7 Y HA 0.724 5.458 4.550 0.306 0.000 0.337 7 Y C -0.470 175.243 175.900 -0.313 0.000 1.094 7 Y CA -1.112 56.668 58.100 -0.533 0.000 1.028 7 Y CB 0.730 38.633 38.460 -0.929 0.000 1.321 7 Y HN 0.476 nan 8.280 nan 0.000 0.456 8 S N 1.171 116.738 115.700 -0.221 0.000 2.523 8 S HA 0.151 4.805 4.470 0.307 0.000 0.275 8 S C 1.267 175.838 174.600 -0.047 0.000 1.281 8 S CA 0.145 58.255 58.200 -0.149 0.000 1.050 8 S CB 0.611 63.787 63.200 -0.040 0.000 0.937 8 S HN 1.151 nan 8.310 nan 0.000 0.492 9 T N 2.552 117.043 114.554 -0.105 0.000 2.848 9 T HA -0.181 4.354 4.350 0.307 0.000 0.269 9 T C 1.702 176.428 174.700 0.043 0.000 1.081 9 T CA 2.158 64.264 62.100 0.011 0.000 1.125 9 T CB -1.322 67.528 68.868 -0.030 0.000 0.848 9 T HN 0.693 nan 8.240 nan 0.000 0.503 10 T N 0.954 115.470 114.554 -0.063 0.000 2.685 10 T HA -0.140 4.394 4.350 0.307 0.000 0.268 10 T C 0.977 175.455 174.700 -0.371 0.000 1.034 10 T CA 1.711 63.660 62.100 -0.252 0.000 1.149 10 T CB -0.501 68.123 68.868 -0.407 0.000 0.860 10 T HN 0.684 nan 8.240 nan 0.000 0.449 11 Y N 0.300 120.602 120.300 0.003 0.000 2.524 11 Y HA 0.416 5.151 4.550 0.308 0.000 0.266 11 Y C 2.362 178.448 175.900 0.310 0.000 1.180 11 Y CA -0.644 57.465 58.100 0.015 0.000 1.244 11 Y CB -0.179 38.040 38.460 -0.401 0.000 1.125 11 Y HN 0.079 nan 8.280 nan 0.000 0.524 12 S N 0.288 116.211 115.700 0.372 0.000 2.380 12 S HA -0.239 4.415 4.470 0.307 0.000 0.229 12 S C 2.363 177.136 174.600 0.289 0.000 1.043 12 S CA 1.908 60.310 58.200 0.336 0.000 1.038 12 S CB -0.571 62.821 63.200 0.320 0.000 0.872 12 S HN 0.713 nan 8.310 nan 0.000 0.456 13 G N -1.128 107.875 108.800 0.338 0.000 2.650 13 G HA2 0.031 4.175 3.960 0.307 0.000 0.214 13 G HA3 0.031 4.175 3.960 0.307 0.000 0.214 13 G C -0.019 175.017 174.900 0.226 0.000 1.136 13 G CA -0.300 44.936 45.100 0.228 0.000 0.789 13 G HN 0.411 nan 8.290 nan 0.000 0.536 14 W N 1.631 123.068 121.300 0.227 0.000 2.202 14 W HA 0.452 5.296 4.660 0.307 0.000 0.332 14 W C 1.077 177.609 176.519 0.021 0.000 1.263 14 W CA -0.656 56.831 57.345 0.237 0.000 1.223 14 W CB 0.393 30.156 29.460 0.506 0.000 1.128 14 W HN -0.042 nan 8.180 nan 0.000 0.573 15 T N -1.480 113.153 114.554 0.132 0.000 2.904 15 T HA 0.189 4.723 4.350 0.307 0.000 0.290 15 T C 0.870 175.497 174.700 -0.122 0.000 1.018 15 T CA -0.771 61.281 62.100 -0.080 0.000 1.075 15 T CB 1.041 69.880 68.868 -0.047 0.000 0.986 15 T HN 0.249 nan 8.240 nan 0.000 0.523 16 V N 2.321 122.009 119.914 -0.376 0.000 2.287 16 V HA -0.170 4.134 4.120 0.307 0.000 0.248 16 V C 3.102 179.248 176.094 0.087 0.000 1.053 16 V CA 2.371 64.538 62.300 -0.221 0.000 1.027 16 V CB -1.712 30.004 31.823 -0.178 0.000 0.646 16 V HN 1.091 nan 8.190 nan 0.000 0.447 17 A N -0.080 122.761 122.820 0.035 0.000 1.877 17 A HA -0.244 4.260 4.320 0.307 0.000 0.216 17 A C 2.016 179.691 177.584 0.151 0.000 1.186 17 A CA 2.024 54.101 52.037 0.067 0.000 0.620 17 A CB -0.634 18.377 19.000 0.019 0.000 0.822 17 A HN 0.543 nan 8.150 nan 0.000 0.443 18 D N -1.691 118.830 120.400 0.202 0.000 2.117 18 D HA -0.148 4.676 4.640 0.307 0.000 0.198 18 D C 1.684 178.310 176.300 0.544 0.000 0.982 18 D CA 1.552 55.735 54.000 0.304 0.000 0.828 18 D CB -0.491 40.443 40.800 0.223 0.000 0.967 18 D HN 0.625 nan 8.370 nan 0.000 0.464 19 Y N 1.255 121.892 120.300 0.561 0.000 2.224 19 Y HA -0.137 4.597 4.550 0.306 0.000 0.289 19 Y C 2.092 178.143 175.900 0.251 0.000 1.146 19 Y CA 1.246 59.578 58.100 0.387 0.000 1.182 19 Y CB -0.300 38.361 38.460 0.334 0.000 0.983 19 Y HN -0.094 nan 8.280 nan 0.000 0.524 20 L N -0.394 120.928 121.223 0.165 0.000 2.109 20 L HA -0.097 4.427 4.340 0.307 0.000 0.207 20 L C 2.778 179.691 176.870 0.072 0.000 1.086 20 L CA 0.953 55.827 54.840 0.056 0.000 0.760 20 L CB -0.874 41.242 42.059 0.095 0.000 0.910 20 L HN 0.292 nan 8.230 nan 0.000 0.437 21 A N -0.356 122.526 122.820 0.102 0.000 2.032 21 A HA -0.303 4.201 4.320 0.307 0.000 0.221 21 A C 1.901 179.547 177.584 0.103 0.000 1.165 21 A CA 2.417 54.515 52.037 0.101 0.000 0.645 21 A CB -0.523 18.544 19.000 0.112 0.000 0.807 21 A HN 0.456 nan 8.150 nan 0.000 0.453 22 D N -2.673 117.786 120.400 0.097 0.000 2.259 22 D HA -0.051 4.773 4.640 0.307 0.000 0.216 22 D C 1.531 177.844 176.300 0.022 0.000 0.961 22 D CA 0.720 54.776 54.000 0.093 0.000 0.878 22 D CB -0.257 40.645 40.800 0.169 0.000 1.009 22 D HN 0.541 nan 8.370 nan 0.000 0.490 23 W N 1.338 122.447 121.300 -0.318 0.000 2.317 23 W HA -0.224 4.621 4.660 0.308 0.000 0.318 23 W C 2.425 178.957 176.519 0.020 0.000 1.227 23 W CA 2.278 59.504 57.345 -0.199 0.000 1.269 23 W CB -0.546 28.630 29.460 -0.473 0.000 1.155 23 W HN -0.124 nan 8.180 nan 0.000 0.484 24 S N 0.613 116.380 115.700 0.111 0.000 2.353 24 S HA -0.280 4.374 4.470 0.307 0.000 0.222 24 S C 2.047 176.595 174.600 -0.087 0.000 1.035 24 S CA 1.897 60.069 58.200 -0.048 0.000 1.025 24 S CB -1.369 61.867 63.200 0.061 0.000 0.902 24 S HN 0.462 nan 8.310 nan 0.000 0.440 25 A N 0.790 123.606 122.820 -0.007 0.000 1.903 25 A HA -0.223 4.281 4.320 0.307 0.000 0.219 25 A C 2.024 179.614 177.584 0.010 0.000 1.191 25 A CA 2.144 54.190 52.037 0.014 0.000 0.638 25 A CB -1.094 17.939 19.000 0.055 0.000 0.823 25 A HN 0.601 nan 8.150 nan 0.000 0.451 26 Y N -1.146 119.055 120.300 -0.164 0.000 2.200 26 Y HA -0.135 4.599 4.550 0.307 0.000 0.290 26 Y C 1.988 177.720 175.900 -0.281 0.000 1.137 26 Y CA 1.477 59.456 58.100 -0.203 0.000 1.163 26 Y CB -0.627 37.708 38.460 -0.208 0.000 0.988 26 Y HN 0.344 nan 8.280 nan 0.000 0.518 27 F N 0.483 120.016 119.950 -0.695 0.000 2.146 27 F HA 0.221 4.932 4.527 0.308 0.000 0.298 27 F C 1.477 177.007 175.800 -0.449 0.000 1.096 27 F CA 1.519 59.056 58.000 -0.772 0.000 1.275 27 F CB -0.447 37.889 39.000 -1.107 0.000 1.008 27 F HN 0.255 nan 8.300 nan 0.000 0.480 28 G N 0.581 109.352 108.800 -0.049 0.000 2.685 28 G HA2 -0.038 4.106 3.960 0.307 0.000 0.387 28 G HA3 -0.038 4.106 3.960 0.307 0.000 0.387 28 G C -1.651 173.280 174.900 0.052 0.000 1.324 28 G CA -0.352 44.718 45.100 -0.050 0.000 0.878 28 G HN 0.623 nan 8.290 nan 0.000 0.527 36 Q N 1.410 121.230 119.800 0.033 0.000 2.281 36 Q HA 0.662 5.187 4.340 0.307 0.000 0.267 36 Q C 0.295 176.319 176.000 0.040 0.000 1.053 36 Q CA -0.183 55.637 55.803 0.029 0.000 0.905 36 Q CB 0.584 29.337 28.738 0.024 0.000 1.195 36 Q HN 0.912 nan 8.270 nan 0.000 0.398 37 V N 3.381 123.318 119.914 0.038 0.000 2.617 37 V HA 0.013 4.318 4.120 0.307 0.000 0.304 37 V C 0.701 176.828 176.094 0.055 0.000 1.040 37 V CA -0.080 62.248 62.300 0.046 0.000 1.149 37 V CB 1.258 33.105 31.823 0.041 0.000 0.914 37 V HN 0.756 nan 8.190 nan 0.000 0.487 38 V N 5.855 125.811 119.914 0.069 0.000 2.572 38 V HA 0.272 4.576 4.120 0.307 0.000 0.291 38 V C 0.050 176.195 176.094 0.086 0.000 1.039 38 V CA 0.184 62.533 62.300 0.082 0.000 1.055 38 V CB 1.165 33.043 31.823 0.092 0.000 0.969 38 V HN 0.930 nan 8.190 nan 0.000 0.482 39 D N 2.484 122.932 120.400 0.080 0.000 2.570 39 D HA 0.426 5.250 4.640 0.307 0.000 0.244 39 D C 1.033 177.375 176.300 0.071 0.000 1.178 39 D CA 0.148 54.190 54.000 0.070 0.000 0.881 39 D CB 2.032 42.859 40.800 0.044 0.000 1.453 39 D HN 0.460 nan 8.370 nan 0.000 0.447 40 G N -0.231 108.607 108.800 0.064 0.000 2.485 40 G HA2 -0.251 3.893 3.960 0.307 0.000 0.221 40 G HA3 -0.251 3.893 3.960 0.307 0.000 0.221 40 G C 1.228 176.142 174.900 0.024 0.000 1.115 40 G CA 1.600 46.730 45.100 0.051 0.000 0.751 40 G HN 0.406 nan 8.290 nan 0.000 0.567 41 S N 0.735 116.443 115.700 0.014 0.000 2.527 41 S HA -0.011 4.643 4.470 0.307 0.000 0.222 41 S C 1.498 176.089 174.600 -0.015 0.000 0.985 41 S CA 1.080 59.272 58.200 -0.013 0.000 0.921 41 S CB -0.109 63.077 63.200 -0.022 0.000 0.772 41 S HN 0.564 nan 8.310 nan 0.000 0.529 42 N N 0.103 118.815 118.700 0.020 0.000 2.143 42 N HA 0.049 4.973 4.740 0.307 0.000 0.229 42 N C 1.001 176.560 175.510 0.082 0.000 1.294 42 N CA 0.520 53.596 53.050 0.044 0.000 0.883 42 N CB -0.409 38.109 38.487 0.053 0.000 1.148 42 N HN 0.368 nan 8.380 nan 0.000 0.511 43 T N -3.081 111.521 114.554 0.079 0.000 2.867 43 T HA 0.277 4.811 4.350 0.307 0.000 0.268 43 T C 1.316 176.094 174.700 0.129 0.000 1.057 43 T CA 0.681 62.855 62.100 0.123 0.000 1.136 43 T CB -0.889 68.067 68.868 0.147 0.000 0.874 43 T HN 0.570 nan 8.240 nan 0.000 0.466 44 G N 0.360 109.144 108.800 -0.026 0.000 2.697 44 G HA2 0.291 4.435 3.960 0.307 0.000 0.240 44 G HA3 0.291 4.435 3.960 0.307 0.000 0.240 44 G C -0.023 174.718 174.900 -0.264 0.000 1.346 44 G CA -0.356 44.549 45.100 -0.324 0.000 0.887 44 G HN 1.440 nan 8.290 nan 0.000 0.569 45 G N -2.171 106.291 108.800 -0.563 0.000 2.690 45 G HA2 0.741 4.885 3.960 0.307 0.000 0.293 45 G HA3 0.741 4.885 3.960 0.307 0.000 0.293 45 G C -1.278 173.447 174.900 -0.290 0.000 1.399 45 G CA -0.700 44.288 45.100 -0.186 0.000 0.890 45 G HN 0.768 nan 8.290 nan 0.000 0.485 46 F N 0.507 120.534 119.950 0.128 0.000 2.422 46 F HA 0.506 5.218 4.527 0.310 0.000 0.333 46 F C 0.364 176.274 175.800 0.185 0.000 1.095 46 F CA -0.745 57.357 58.000 0.170 0.000 1.038 46 F CB 2.402 41.487 39.000 0.142 0.000 1.156 46 F HN 0.392 nan 8.300 nan 0.000 0.483 47 N N 3.606 122.530 118.700 0.374 0.000 2.443 47 N HA 0.416 5.340 4.740 0.307 0.000 0.269 47 N C -2.413 173.181 175.510 0.140 0.000 0.985 47 N CA -2.418 50.740 53.050 0.180 0.000 0.921 47 N CB 2.029 40.583 38.487 0.111 0.000 1.195 47 N HN 0.061 nan 8.380 nan 0.000 0.492 48 P HA 0.163 nan 4.420 nan 0.000 0.220 48 P C 0.161 177.484 177.300 0.039 0.000 1.152 48 P CA 0.832 63.947 63.100 0.026 0.000 0.812 48 P CB -0.034 31.667 31.700 0.002 0.000 0.792 49 G N -0.481 108.360 108.800 0.069 0.000 2.728 49 G HA2 -0.137 4.008 3.960 0.307 0.000 0.294 49 G HA3 -0.137 4.008 3.960 0.307 0.000 0.294 49 G C -2.042 172.783 174.900 -0.125 0.000 1.342 49 G CA -0.170 44.946 45.100 0.028 0.000 0.866 49 G HN 0.009 nan 8.290 nan 0.000 0.534 50 P HA 0.245 nan 4.420 nan 0.000 0.224 50 P C 0.937 177.915 177.300 -0.536 0.000 1.157 50 P CA 1.250 64.016 63.100 -0.556 0.000 0.799 50 P CB 0.000 31.052 31.700 -1.081 0.000 0.809 51 F N -0.727 119.188 119.950 -0.059 0.000 2.781 51 F HA 0.343 5.049 4.527 0.299 0.000 0.322 51 F C -0.413 174.922 175.800 -0.774 0.000 1.108 51 F CA -0.920 56.876 58.000 -0.339 0.000 1.179 51 F CB -0.135 38.822 39.000 -0.071 0.000 1.072 51 F HN -0.190 nan 8.300 nan 0.000 0.545 52 D N -1.045 119.078 120.400 -0.461 0.000 2.661 52 D HA 0.697 5.521 4.640 0.307 0.000 0.228 52 D C 0.050 176.288 176.300 -0.102 0.000 1.210 52 D CA -0.572 53.211 54.000 -0.362 0.000 0.826 52 D CB 2.266 43.020 40.800 -0.077 0.000 1.542 52 D HN 0.165 nan 8.370 nan 0.000 0.447 53 G N -0.901 107.895 108.800 -0.006 0.000 2.321 53 G HA2 0.353 4.497 3.960 0.307 0.000 0.296 53 G HA3 0.353 4.497 3.960 0.307 0.000 0.296 53 G C -0.034 174.903 174.900 0.062 0.000 1.287 53 G CA -0.332 44.824 45.100 0.093 0.000 0.846 53 G HN 0.441 nan 8.290 nan 0.000 0.508 54 S N -1.275 114.466 115.700 0.069 0.000 2.528 54 S HA 0.274 4.928 4.470 0.307 0.000 0.219 54 S C 0.691 175.345 174.600 0.090 0.000 0.985 54 S CA 0.585 58.815 58.200 0.050 0.000 0.914 54 S CB 0.157 63.376 63.200 0.032 0.000 0.776 54 S HN 0.561 nan 8.310 nan 0.000 0.526 55 Q N -0.448 119.439 119.800 0.146 0.000 2.421 55 Q HA 0.591 5.115 4.340 0.307 0.000 0.280 55 Q C -1.988 174.057 176.000 0.076 0.000 1.085 55 Q CA -0.839 55.035 55.803 0.117 0.000 0.807 55 Q CB 2.369 31.194 28.738 0.144 0.000 1.405 55 Q HN 0.430 nan 8.270 nan 0.000 0.419 56 Y N 0.395 120.542 120.300 -0.255 0.000 2.462 56 Y HA 0.791 5.526 4.550 0.308 0.000 0.346 56 Y C -1.659 173.849 175.900 -0.653 0.000 0.976 56 Y CA -0.615 57.108 58.100 -0.628 0.000 1.044 56 Y CB 1.705 39.692 38.460 -0.789 0.000 1.230 56 Y HN 0.725 nan 8.280 nan 0.000 0.455 57 A N 5.259 127.043 122.820 -1.726 0.000 2.549 57 A HA 0.793 5.297 4.320 0.307 0.000 0.297 57 A C -2.619 174.066 177.584 -1.498 0.000 1.061 57 A CA -0.632 50.478 52.037 -1.545 0.000 0.690 57 A CB 1.771 19.809 19.000 -1.604 0.000 1.287 57 A HN 0.827 nan 8.150 nan 0.000 0.402 58 L N 0.237 120.764 121.223 -1.160 0.000 2.513 58 L HA 0.661 5.185 4.340 0.307 0.000 0.261 58 L C -0.577 176.134 176.870 -0.265 0.000 0.945 58 L CA -0.246 54.214 54.840 -0.634 0.000 0.848 58 L CB 2.152 43.967 42.059 -0.408 0.000 1.334 58 L HN 0.601 nan 8.230 nan 0.000 0.407 59 K N 2.262 122.557 120.400 -0.175 0.000 2.172 59 K HA 0.594 5.098 4.320 0.307 0.000 0.276 59 K C 0.013 176.454 176.600 -0.265 0.000 1.013 59 K CA 0.064 56.265 56.287 -0.144 0.000 0.913 59 K CB 1.447 33.857 32.500 -0.150 0.000 1.055 59 K HN 0.874 nan 8.250 nan 0.000 0.461 60 S N 1.826 117.145 115.700 -0.636 0.000 2.558 60 S HA -0.030 4.625 4.470 0.307 0.000 0.288 60 S C 1.634 175.926 174.600 -0.514 0.000 1.318 60 S CA 0.593 58.172 58.200 -1.034 0.000 1.056 60 S CB 0.537 62.858 63.200 -1.464 0.000 0.853 60 S HN 0.925 nan 8.310 nan 0.000 0.505 61 T N 2.260 116.577 114.554 -0.395 0.000 3.023 61 T HA 0.128 4.662 4.350 0.307 0.000 0.266 61 T C 1.713 176.263 174.700 -0.250 0.000 1.093 61 T CA 0.723 62.675 62.100 -0.246 0.000 1.129 61 T CB -0.359 68.414 68.868 -0.158 0.000 0.899 61 T HN 0.689 nan 8.240 nan 0.000 0.491 62 A N 1.387 124.012 122.820 -0.325 0.000 1.975 62 A HA 0.464 4.968 4.320 0.307 0.000 0.215 62 A C 1.698 179.101 177.584 -0.300 0.000 1.170 62 A CA 0.753 52.628 52.037 -0.271 0.000 0.656 62 A CB -0.180 18.665 19.000 -0.258 0.000 0.821 62 A HN 0.766 nan 8.150 nan 0.000 0.449 63 S N -2.336 113.105 115.700 -0.433 0.000 2.880 63 S HA 0.414 5.068 4.470 0.307 0.000 0.308 63 S C -0.392 173.957 174.600 -0.419 0.000 1.195 63 S CA -0.095 57.839 58.200 -0.443 0.000 0.866 63 S CB 0.388 63.144 63.200 -0.741 0.000 1.254 63 S HN -0.025 nan 8.310 nan 0.000 0.571 64 D N 1.284 121.486 120.400 -0.330 0.000 2.317 64 D HA 0.291 5.115 4.640 0.307 0.000 0.211 64 D C 1.058 177.265 176.300 -0.156 0.000 0.966 64 D CA 0.945 54.853 54.000 -0.154 0.000 0.876 64 D CB -0.630 40.196 40.800 0.043 0.000 0.927 64 D HN 0.804 nan 8.370 nan 0.000 0.519 65 A N 0.437 123.006 122.820 -0.418 0.000 2.587 65 A HA 0.422 4.926 4.320 0.307 0.000 0.233 65 A C 0.406 178.066 177.584 0.126 0.000 1.049 65 A CA 0.739 52.696 52.037 -0.134 0.000 0.754 65 A CB 0.196 18.834 19.000 -0.604 0.000 0.977 65 A HN 0.212 nan 8.150 nan 0.000 0.509 66 A N 0.900 124.042 122.820 0.537 0.000 2.586 66 A HA 0.817 5.321 4.320 0.307 0.000 0.290 66 A C -0.811 177.175 177.584 0.669 0.000 1.086 66 A CA -0.110 52.236 52.037 0.515 0.000 0.665 66 A CB 0.748 19.840 19.000 0.153 0.000 1.279 66 A HN 2.119 nan 8.150 nan 0.000 0.423 67 F N -1.139 118.977 119.950 0.277 0.000 2.645 67 F HA 0.896 5.605 4.527 0.302 0.000 0.310 67 F C -1.474 174.281 175.800 -0.074 0.000 1.102 67 F CA -1.181 56.857 58.000 0.063 0.000 0.952 67 F CB 1.240 40.221 39.000 -0.032 0.000 1.326 67 F HN 0.394 nan 8.300 nan 0.000 0.456 68 I N 2.530 123.097 120.570 -0.005 0.000 2.447 68 I HA 0.662 5.016 4.170 0.307 0.000 0.287 68 I C -0.605 175.581 176.117 0.115 0.000 1.023 68 I CA -1.103 60.131 61.300 -0.110 0.000 1.083 68 I CB 1.966 39.914 38.000 -0.087 0.000 1.245 68 I HN 0.951 nan 8.210 nan 0.000 0.434 69 A N 4.665 127.565 122.820 0.133 0.000 2.276 69 A HA 0.828 5.332 4.320 0.307 0.000 0.316 69 A C 0.122 177.766 177.584 0.100 0.000 1.229 69 A CA -0.397 51.750 52.037 0.182 0.000 0.851 69 A CB 0.705 19.869 19.000 0.273 0.000 1.165 69 A HN 0.828 nan 8.150 nan 0.000 0.513 70 G N 0.234 109.084 108.800 0.084 0.000 2.448 70 G HA2 0.722 4.866 3.960 0.307 0.000 0.324 70 G HA3 0.722 4.866 3.960 0.307 0.000 0.324 70 G C 0.194 175.127 174.900 0.056 0.000 1.203 70 G CA 0.042 45.180 45.100 0.064 0.000 0.954 70 G HN 1.796 nan 8.290 nan 0.000 0.480 71 G N 0.386 109.212 108.800 0.043 0.000 2.341 71 G HA2 0.291 4.435 3.960 0.307 0.000 0.059 71 G HA3 0.291 4.435 3.960 0.307 0.000 0.059 71 G C -1.623 173.272 174.900 -0.007 0.000 0.897 71 G CA 0.301 45.415 45.100 0.023 0.000 1.142 71 G HN 0.867 nan 8.290 nan 0.000 0.433 72 D N 0.740 121.111 120.400 -0.049 0.000 2.381 72 D HA 0.537 5.361 4.640 0.307 0.000 0.245 72 D C -0.617 175.491 176.300 -0.320 0.000 1.297 72 D CA -0.171 53.740 54.000 -0.148 0.000 0.931 72 D CB 0.240 40.980 40.800 -0.100 0.000 1.334 72 D HN 0.404 nan 8.370 nan 0.000 0.535 73 L N 2.509 123.520 121.223 -0.352 0.000 2.334 73 L HA 0.616 5.140 4.340 0.307 0.000 0.273 73 L C -0.391 176.085 176.870 -0.657 0.000 1.013 73 L CA -0.874 53.776 54.840 -0.316 0.000 0.816 73 L CB 2.015 44.142 42.059 0.115 0.000 1.278 73 L HN 0.319 nan 8.230 nan 0.000 0.431 74 H N 0.781 119.572 119.070 -0.466 0.000 2.806 74 H HA 0.458 5.139 4.556 0.208 0.000 0.367 74 H C -1.674 173.477 175.328 -0.296 0.000 1.136 74 H CA -0.497 55.190 56.048 -0.602 0.000 1.178 74 H CB 2.542 31.564 29.762 -1.233 0.000 1.718 74 H HN 0.428 nan 8.280 nan 0.000 0.540 75 Y N 1.563 121.764 120.300 -0.164 0.000 2.391 75 Y HA 0.200 4.930 4.550 0.300 0.000 0.341 75 Y C 0.903 176.826 175.900 0.038 0.000 0.965 75 Y CA -0.926 57.179 58.100 0.008 0.000 1.067 75 Y CB 1.770 40.218 38.460 -0.021 0.000 1.199 75 Y HN 0.808 nan 8.280 nan 0.000 0.450 76 T N 3.390 117.656 114.554 -0.480 0.000 3.023 76 T HA -0.008 4.526 4.350 0.307 0.000 0.266 76 T C 1.477 175.692 174.700 -0.808 0.000 1.093 76 T CA 0.944 62.772 62.100 -0.453 0.000 1.129 76 T CB -0.085 68.617 68.868 -0.276 0.000 0.899 76 T HN 0.780 nan 8.240 nan 0.000 0.491 77 L N 0.075 120.398 121.223 -1.499 0.000 4.318 77 L HA -0.334 4.190 4.340 0.307 0.000 0.053 77 L C 1.143 177.241 176.870 -1.286 0.000 3.708 77 L CA 2.622 56.671 54.840 -1.319 0.000 1.241 77 L CB -1.510 39.866 42.059 -1.138 0.000 3.179 77 L HN 0.320 nan 8.230 nan 0.000 0.854 78 F N -0.077 119.540 119.950 -0.554 0.000 2.731 78 F HA 0.351 5.064 4.527 0.310 0.000 0.298 78 F C 1.615 177.227 175.800 -0.314 0.000 1.106 78 F CA 0.480 58.233 58.000 -0.412 0.000 1.329 78 F CB -0.436 38.440 39.000 -0.207 0.000 1.100 78 F HN 0.094 nan 8.300 nan 0.000 0.592 79 S N 0.374 115.972 115.700 -0.170 0.000 2.641 79 S HA 0.171 4.826 4.470 0.307 0.000 0.261 79 S C 0.130 174.628 174.600 -0.170 0.000 1.257 79 S CA -0.666 57.453 58.200 -0.135 0.000 0.983 79 S CB 0.204 63.327 63.200 -0.129 0.000 0.990 79 S HN 0.438 nan 8.310 nan 0.000 0.572 80 N N 0.879 119.497 118.700 -0.137 0.000 2.509 80 N HA 0.455 5.379 4.740 0.307 0.000 0.287 80 N C -2.970 172.435 175.510 -0.176 0.000 1.121 80 N CA -1.444 51.520 53.050 -0.142 0.000 0.977 80 N CB 0.270 38.689 38.487 -0.114 0.000 1.167 80 N HN 0.206 nan 8.380 nan 0.000 0.476 81 P HA 0.018 nan 4.420 nan 0.000 0.271 81 P C -0.232 176.967 177.300 -0.170 0.000 1.220 81 P CA -0.273 62.734 63.100 -0.154 0.000 0.768 81 P CB 0.849 32.457 31.700 -0.154 0.000 0.848 82 S N 3.213 118.820 115.700 -0.154 0.000 2.552 82 S HA -0.066 4.588 4.470 0.307 0.000 0.289 82 S C 0.554 175.039 174.600 -0.191 0.000 1.304 82 S CA -0.016 58.044 58.200 -0.235 0.000 1.063 82 S CB -0.652 62.479 63.200 -0.116 0.000 0.848 82 S HN 0.592 nan 8.310 nan 0.000 0.499 83 H N 0.112 119.077 119.070 -0.176 0.000 2.604 83 H HA -0.119 4.622 4.556 0.308 0.000 0.321 83 H C -0.440 174.956 175.328 0.114 0.000 1.132 83 H CA 1.195 57.200 56.048 -0.070 0.000 1.129 83 H CB -2.590 27.226 29.762 0.089 0.000 1.526 83 H HN 0.736 nan 8.280 nan 0.000 0.415 84 T N 1.890 116.480 114.554 0.061 0.000 2.756 84 T HA 0.372 4.906 4.350 0.307 0.000 0.290 84 T C 0.670 175.696 174.700 0.544 0.000 0.985 84 T CA -0.744 61.485 62.100 0.215 0.000 0.955 84 T CB 1.717 70.604 68.868 0.032 0.000 0.930 84 T HN 0.163 nan 8.240 nan 0.000 0.451 85 L N 6.894 128.553 121.223 0.726 0.000 2.313 85 L HA 0.549 5.073 4.340 0.307 0.000 0.282 85 L C -0.495 176.680 176.870 0.510 0.000 1.092 85 L CA -0.066 55.103 54.840 0.548 0.000 0.831 85 L CB -0.125 42.130 42.059 0.327 0.000 1.159 85 L HN 0.686 nan 8.230 nan 0.000 0.442 86 W N 4.697 126.135 121.300 0.229 0.000 3.060 86 W HA 0.866 5.599 4.660 0.121 0.000 0.346 86 W C -0.053 176.584 176.519 0.197 0.000 1.194 86 W CA -0.580 56.872 57.345 0.179 0.000 1.105 86 W CB 0.380 29.917 29.460 0.129 0.000 1.487 86 W HN 0.912 nan 8.180 nan 0.000 0.592 87 G N 1.303 110.297 108.800 0.322 0.000 2.378 87 G HA2 -0.066 4.078 3.960 0.307 0.000 0.198 87 G HA3 -0.066 4.078 3.960 0.307 0.000 0.198 87 G C -1.523 173.445 174.900 0.113 0.000 1.223 87 G CA -0.897 44.251 45.100 0.081 0.000 1.088 87 G HN 0.612 nan 8.290 nan 0.000 0.530 88 K N -0.077 120.342 120.400 0.033 0.000 2.206 88 K HA 0.659 5.164 4.320 0.307 0.000 0.264 88 K C -1.087 175.536 176.600 0.040 0.000 0.967 88 K CA -0.714 55.604 56.287 0.052 0.000 0.844 88 K CB 2.457 34.983 32.500 0.043 0.000 1.099 88 K HN 0.485 nan 8.250 nan 0.000 0.441 89 L N 3.279 124.537 121.223 0.057 0.000 2.316 89 L HA 0.278 4.802 4.340 0.307 0.000 0.280 89 L C -0.187 176.716 176.870 0.054 0.000 1.006 89 L CA 0.160 55.034 54.840 0.057 0.000 0.836 89 L CB 1.076 43.172 42.059 0.062 0.000 1.221 89 L HN 0.613 nan 8.230 nan 0.000 0.418 90 D N 1.449 121.880 120.400 0.053 0.000 2.380 90 D HA 0.141 4.965 4.640 0.307 0.000 0.212 90 D C -0.014 176.324 176.300 0.065 0.000 1.021 90 D CA 0.782 54.814 54.000 0.053 0.000 0.884 90 D CB 0.702 41.528 40.800 0.044 0.000 1.001 90 D HN 0.538 nan 8.370 nan 0.000 0.506 91 S N 0.041 115.784 115.700 0.071 0.000 2.537 91 S HA 0.555 5.209 4.470 0.307 0.000 0.270 91 S C -1.280 173.381 174.600 0.100 0.000 1.142 91 S CA -0.906 57.347 58.200 0.088 0.000 0.870 91 S CB 2.181 65.420 63.200 0.064 0.000 1.112 91 S HN -0.118 nan 8.310 nan 0.000 0.466 92 I N 1.960 122.611 120.570 0.136 0.000 2.436 92 I HA 0.696 5.050 4.170 0.307 0.000 0.289 92 I C 0.087 176.277 176.117 0.122 0.000 1.010 92 I CA -0.726 60.654 61.300 0.134 0.000 1.098 92 I CB 1.256 39.311 38.000 0.092 0.000 1.266 92 I HN 1.046 nan 8.210 nan 0.000 0.434 93 A N 7.825 130.685 122.820 0.067 0.000 2.330 93 A HA 0.910 5.415 4.320 0.307 0.000 0.327 93 A C -0.856 176.713 177.584 -0.025 0.000 1.155 93 A CA -0.475 51.554 52.037 -0.013 0.000 0.803 93 A CB 1.142 20.129 19.000 -0.022 0.000 1.208 93 A HN 0.635 nan 8.150 nan 0.000 0.477 94 L N 1.975 123.123 121.223 -0.125 0.000 2.362 94 L HA 0.893 5.417 4.340 0.307 0.000 0.271 94 L C 0.739 177.598 176.870 -0.019 0.000 1.002 94 L CA -0.179 54.516 54.840 -0.242 0.000 0.818 94 L CB 2.218 43.858 42.059 -0.699 0.000 1.298 94 L HN 1.032 nan 8.230 nan 0.000 0.420 95 G N 0.853 109.802 108.800 0.249 0.000 2.552 95 G HA2 0.185 4.330 3.960 0.307 0.000 0.137 95 G HA3 0.185 4.330 3.960 0.307 0.000 0.137 95 G C -2.051 173.126 174.900 0.463 0.000 1.135 95 G CA -0.397 44.905 45.100 0.337 0.000 1.047 95 G HN 0.418 nan 8.290 nan 0.000 0.501 96 D N 0.551 121.127 120.400 0.293 0.000 2.575 96 D HA 0.621 5.445 4.640 0.307 0.000 0.236 96 D C -0.654 175.733 176.300 0.146 0.000 1.075 96 D CA 0.518 54.668 54.000 0.250 0.000 0.860 96 D CB 1.739 42.672 40.800 0.223 0.000 1.475 96 D HN 0.723 nan 8.370 nan 0.000 0.474 97 T N 0.826 115.443 114.554 0.104 0.000 3.316 97 T HA -0.157 4.377 4.350 0.307 0.000 0.428 97 T C -0.081 174.646 174.700 0.045 0.000 0.768 97 T CA -0.185 61.950 62.100 0.057 0.000 2.252 97 T CB -0.960 67.940 68.868 0.055 0.000 1.703 97 T HN 0.313 nan 8.240 nan 0.000 0.702 98 L N 4.012 125.253 121.223 0.029 0.000 2.361 98 L HA 0.549 5.073 4.340 0.307 0.000 0.278 98 L C 1.021 177.917 176.870 0.043 0.000 1.113 98 L CA 0.726 55.582 54.840 0.026 0.000 0.849 98 L CB 0.673 42.715 42.059 -0.029 0.000 1.155 98 L HN 0.890 nan 8.230 nan 0.000 0.452 99 T N 1.237 115.829 114.554 0.063 0.000 2.888 99 T HA 0.866 5.400 4.350 0.307 0.000 0.288 99 T C 0.157 174.883 174.700 0.043 0.000 1.063 99 T CA 0.043 62.167 62.100 0.040 0.000 1.010 99 T CB 2.016 70.892 68.868 0.013 0.000 1.214 99 T HN 1.174 nan 8.240 nan 0.000 0.533 100 G N -0.825 107.950 108.800 -0.042 0.000 2.660 100 G HA2 0.440 4.584 3.960 0.307 0.000 0.215 100 G HA3 0.440 4.584 3.960 0.307 0.000 0.215 100 G C -0.030 174.653 174.900 -0.361 0.000 1.345 100 G CA -0.163 44.843 45.100 -0.156 0.000 0.877 100 G HN 2.434 nan 8.290 nan 0.000 0.549 101 G N -3.355 105.052 108.800 -0.656 0.000 2.323 101 G HA2 0.693 4.837 3.960 0.307 0.000 0.291 101 G HA3 0.693 4.837 3.960 0.307 0.000 0.291 101 G C 0.856 175.385 174.900 -0.618 0.000 1.278 101 G CA 1.149 45.713 45.100 -0.893 0.000 0.860 101 G HN 2.193 nan 8.290 nan 0.000 0.504 102 A N -0.260 122.324 122.820 -0.393 0.000 1.933 102 A HA 0.105 4.609 4.320 0.307 0.000 0.218 102 A C 2.576 180.066 177.584 -0.157 0.000 1.175 102 A CA 3.002 54.917 52.037 -0.204 0.000 0.628 102 A CB -0.879 18.053 19.000 -0.113 0.000 0.814 102 A HN 1.231 nan 8.150 nan 0.000 0.444 103 S N 0.508 116.118 115.700 -0.151 0.000 2.382 103 S HA -0.092 4.562 4.470 0.307 0.000 0.228 103 S C 1.781 176.319 174.600 -0.104 0.000 1.027 103 S CA 1.447 59.583 58.200 -0.106 0.000 0.991 103 S CB -0.252 62.894 63.200 -0.089 0.000 0.823 103 S HN 0.596 nan 8.310 nan 0.000 0.469 104 S N 0.571 116.190 115.700 -0.134 0.000 2.671 104 S HA 0.381 5.035 4.470 0.307 0.000 0.220 104 S C 1.210 175.747 174.600 -0.106 0.000 0.951 104 S CA 0.285 58.419 58.200 -0.111 0.000 0.932 104 S CB -0.071 63.058 63.200 -0.119 0.000 0.777 104 S HN 0.736 nan 8.310 nan 0.000 0.508 105 G N 1.190 109.924 108.800 -0.111 0.000 2.338 105 G HA2 0.153 4.297 3.960 0.307 0.000 0.296 105 G HA3 0.153 4.297 3.960 0.307 0.000 0.296 105 G C 0.369 175.212 174.900 -0.096 0.000 1.040 105 G CA 0.110 45.156 45.100 -0.090 0.000 1.004 105 G HN 1.277 nan 8.290 nan 0.000 0.509 106 G N -2.047 106.659 108.800 -0.156 0.000 2.379 106 G HA2 0.391 4.535 3.960 0.307 0.000 0.609 106 G HA3 0.391 4.535 3.960 0.307 0.000 0.609 106 G C -0.550 174.233 174.900 -0.194 0.000 1.484 106 G CA -0.408 44.608 45.100 -0.139 0.000 0.921 106 G HN 0.889 nan 8.290 nan 0.000 0.658 107 Y N 0.165 120.429 120.300 -0.061 0.000 2.300 107 Y HA 0.666 5.398 4.550 0.303 0.000 0.328 107 Y C 1.054 176.918 175.900 -0.060 0.000 1.270 107 Y CA 1.109 59.163 58.100 -0.077 0.000 1.352 107 Y CB 1.704 40.094 38.460 -0.116 0.000 1.286 107 Y HN 1.266 nan 8.280 nan 0.000 0.536 108 A N 1.507 124.408 122.820 0.136 0.000 2.581 108 A HA 0.778 5.282 4.320 0.307 0.000 0.290 108 A C -2.086 175.530 177.584 0.054 0.000 1.119 108 A CA -0.848 51.226 52.037 0.062 0.000 0.670 108 A CB 1.129 20.143 19.000 0.025 0.000 1.280 108 A HN 0.631 nan 8.150 nan 0.000 0.425 109 L N 0.626 121.870 121.223 0.035 0.000 2.356 109 L HA 0.388 4.912 4.340 0.307 0.000 0.277 109 L C -0.111 176.778 176.870 0.032 0.000 0.996 109 L CA -0.672 54.193 54.840 0.042 0.000 0.822 109 L CB 1.958 44.048 42.059 0.051 0.000 1.256 109 L HN 0.834 nan 8.230 nan 0.000 0.413 110 D N 0.175 120.597 120.400 0.036 0.000 2.264 110 D HA -0.090 4.734 4.640 0.307 0.000 0.208 110 D C 0.695 177.011 176.300 0.028 0.000 0.966 110 D CA 1.085 55.100 54.000 0.026 0.000 0.864 110 D CB 0.376 41.191 40.800 0.024 0.000 0.933 110 D HN 0.288 nan 8.370 nan 0.000 0.499 111 S N -0.026 115.702 115.700 0.047 0.000 2.652 111 S HA 0.208 4.862 4.470 0.307 0.000 0.252 111 S C -0.975 173.657 174.600 0.053 0.000 1.219 111 S CA -0.793 57.435 58.200 0.047 0.000 1.151 111 S CB 0.656 63.895 63.200 0.065 0.000 1.080 111 S HN 0.000 nan 8.310 nan 0.000 0.481 112 Q N 3.121 122.927 119.800 0.010 0.000 2.294 112 Q HA 0.314 4.838 4.340 0.307 0.000 0.257 112 Q C 0.634 176.596 176.000 -0.064 0.000 0.955 112 Q CA -0.082 55.708 55.803 -0.023 0.000 0.936 112 Q CB 0.763 29.468 28.738 -0.055 0.000 1.188 112 Q HN 0.789 nan 8.270 nan 0.000 0.420 113 E N 1.998 122.142 120.200 -0.093 0.000 2.132 113 E HA 0.087 4.621 4.350 0.307 0.000 0.193 113 E C -0.364 175.959 176.600 -0.462 0.000 0.951 113 E CA 0.376 56.653 56.400 -0.205 0.000 0.843 113 E CB 0.862 30.448 29.700 -0.190 0.000 0.807 113 E HN 0.330 nan 8.360 nan 0.000 0.467 114 V N 0.415 120.027 119.914 -0.503 0.000 2.841 114 V HA 0.359 4.663 4.120 0.307 0.000 0.310 114 V C -0.907 174.858 176.094 -0.548 0.000 1.090 114 V CA -0.931 60.962 62.300 -0.679 0.000 0.930 114 V CB 2.024 33.271 31.823 -0.960 0.000 1.014 114 V HN 0.006 nan 8.190 nan 0.000 0.425 115 S N 3.150 118.497 115.700 -0.588 0.000 2.647 115 S HA 0.764 5.418 4.470 0.307 0.000 0.300 115 S C -1.380 172.925 174.600 -0.492 0.000 1.129 115 S CA -0.365 57.586 58.200 -0.416 0.000 1.029 115 S CB 0.503 63.582 63.200 -0.201 0.000 1.007 115 S HN 0.395 nan 8.310 nan 0.000 0.484 116 F N 3.080 123.027 119.950 -0.005 0.000 2.404 116 F HA 0.605 5.315 4.527 0.305 0.000 0.354 116 F C 0.916 176.727 175.800 0.017 0.000 1.122 116 F CA -0.347 57.666 58.000 0.021 0.000 1.080 116 F CB 1.763 40.770 39.000 0.010 0.000 1.131 116 F HN 0.411 nan 8.300 nan 0.000 0.471 117 S N 1.415 117.216 115.700 0.168 0.000 2.671 117 S HA 0.403 5.057 4.470 0.307 0.000 0.299 117 S C -0.464 174.194 174.600 0.098 0.000 1.116 117 S CA -1.004 57.259 58.200 0.104 0.000 0.912 117 S CB 1.356 64.589 63.200 0.056 0.000 1.130 117 S HN 0.683 nan 8.310 nan 0.000 0.501 118 N N 0.760 119.501 118.700 0.070 0.000 2.727 118 N HA -0.137 4.787 4.740 0.307 0.000 0.249 118 N C 0.416 175.965 175.510 0.065 0.000 1.048 118 N CA 0.347 53.434 53.050 0.061 0.000 0.714 118 N CB -1.597 36.925 38.487 0.059 0.000 0.959 118 N HN 0.519 nan 8.380 nan 0.000 0.544 119 L N -0.827 120.436 121.223 0.067 0.000 2.275 119 L HA -0.039 4.486 4.340 0.307 0.000 0.215 119 L C 1.870 178.767 176.870 0.045 0.000 1.119 119 L CA 1.032 55.906 54.840 0.056 0.000 0.790 119 L CB -0.413 41.677 42.059 0.052 0.000 0.919 119 L HN 0.529 nan 8.230 nan 0.000 0.443 120 G N 1.030 109.858 108.800 0.047 0.000 2.296 120 G HA2 -0.303 3.841 3.960 0.307 0.000 0.282 120 G HA3 -0.303 3.841 3.960 0.307 0.000 0.282 120 G C 0.170 175.097 174.900 0.046 0.000 1.014 120 G CA 0.127 45.253 45.100 0.044 0.000 0.812 120 G HN 0.276 nan 8.290 nan 0.000 0.508 121 L N 0.061 121.314 121.223 0.049 0.000 2.326 121 L HA 0.654 5.178 4.340 0.307 0.000 0.278 121 L C -0.105 176.808 176.870 0.072 0.000 1.092 121 L CA -0.668 54.206 54.840 0.055 0.000 0.810 121 L CB 1.522 43.612 42.059 0.051 0.000 1.153 121 L HN 0.162 nan 8.230 nan 0.000 0.439 122 D N 1.328 121.779 120.400 0.084 0.000 2.891 122 D HA 0.385 5.209 4.640 0.307 0.000 0.224 122 D C -1.590 174.786 176.300 0.126 0.000 1.321 122 D CA -0.208 53.857 54.000 0.108 0.000 0.929 122 D CB 1.921 42.776 40.800 0.091 0.000 1.551 122 D HN 0.326 nan 8.370 nan 0.000 0.574 123 S N 4.318 120.127 115.700 0.181 0.000 2.614 123 S HA 0.666 5.321 4.470 0.307 0.000 0.288 123 S C -2.641 172.121 174.600 0.269 0.000 1.137 123 S CA -0.939 57.374 58.200 0.188 0.000 0.992 123 S CB 2.356 65.675 63.200 0.198 0.000 1.026 123 S HN 0.366 nan 8.310 nan 0.000 0.486 124 P HA 0.400 nan 4.420 nan 0.000 0.281 124 P C 0.973 178.160 177.300 -0.189 0.000 1.264 124 P CA -0.767 62.368 63.100 0.058 0.000 0.824 124 P CB 0.942 32.627 31.700 -0.025 0.000 1.092 125 I N 1.086 121.199 120.570 -0.763 0.000 2.194 125 I HA -0.330 4.024 4.170 0.307 0.000 0.246 125 I C 2.105 177.928 176.117 -0.490 0.000 1.093 125 I CA 2.031 62.675 61.300 -1.093 0.000 1.355 125 I CB -0.439 36.716 38.000 -1.407 0.000 1.046 125 I HN 0.391 nan 8.210 nan 0.000 0.413 126 A N -0.489 122.128 122.820 -0.339 0.000 1.978 126 A HA -0.306 4.198 4.320 0.307 0.000 0.220 126 A C 2.263 179.756 177.584 -0.151 0.000 1.170 126 A CA 1.923 53.832 52.037 -0.212 0.000 0.636 126 A CB -0.675 18.232 19.000 -0.156 0.000 0.810 126 A HN 0.653 nan 8.150 nan 0.000 0.448 127 Q N -1.462 118.266 119.800 -0.120 0.000 2.297 127 Q HA 0.244 4.768 4.340 0.307 0.000 0.204 127 Q C 1.327 177.275 176.000 -0.088 0.000 0.962 127 Q CA 0.589 56.348 55.803 -0.072 0.000 0.879 127 Q CB -0.224 28.499 28.738 -0.025 0.000 0.947 127 Q HN 0.809 nan 8.270 nan 0.000 0.462 128 G N 0.752 109.479 108.800 -0.121 0.000 2.547 128 G HA2 -0.401 3.743 3.960 0.307 0.000 0.271 128 G HA3 -0.401 3.743 3.960 0.307 0.000 0.271 128 G C 0.125 174.911 174.900 -0.190 0.000 1.209 128 G CA 0.249 45.260 45.100 -0.150 0.000 0.959 128 G HN 0.433 nan 8.290 nan 0.000 0.563 129 R N 0.865 121.173 120.500 -0.320 0.000 2.339 129 R HA 0.092 4.616 4.340 0.307 0.000 0.199 129 R C 1.011 177.166 176.300 -0.241 0.000 1.018 129 R CA 0.863 56.588 56.100 -0.624 0.000 1.036 129 R CB -0.018 29.891 30.300 -0.652 0.000 0.899 129 R HN 0.438 nan 8.270 nan 0.000 0.473 130 D N 0.210 120.548 120.400 -0.103 0.000 2.339 130 D HA 0.034 4.858 4.640 0.307 0.000 0.217 130 D C 0.821 177.138 176.300 0.027 0.000 1.050 130 D CA 0.299 54.288 54.000 -0.018 0.000 0.856 130 D CB 0.431 41.216 40.800 -0.024 0.000 0.922 130 D HN 0.204 nan 8.370 nan 0.000 0.518 131 G N 0.134 108.962 108.800 0.047 0.000 2.503 131 G HA2 0.179 4.323 3.960 0.307 0.000 0.257 131 G HA3 0.179 4.323 3.960 0.307 0.000 0.257 131 G C 1.072 176.050 174.900 0.130 0.000 1.214 131 G CA -0.213 44.942 45.100 0.092 0.000 0.839 131 G HN -0.091 nan 8.290 nan 0.000 0.559 132 T N 1.337 115.953 114.554 0.103 0.000 2.821 132 T HA -0.139 4.395 4.350 0.307 0.000 0.267 132 T C 2.633 177.392 174.700 0.098 0.000 1.046 132 T CA 1.023 63.174 62.100 0.086 0.000 1.139 132 T CB -0.112 68.790 68.868 0.057 0.000 0.871 132 T HN 0.178 nan 8.240 nan 0.000 0.454 133 V N 1.171 121.159 119.914 0.124 0.000 2.332 133 V HA -0.246 4.058 4.120 0.307 0.000 0.248 133 V C 2.301 178.479 176.094 0.140 0.000 1.055 133 V CA 2.161 64.536 62.300 0.126 0.000 1.038 133 V CB -0.626 31.291 31.823 0.157 0.000 0.651 133 V HN 0.597 nan 8.190 nan 0.000 0.450 134 H N 0.332 119.465 119.070 0.106 0.000 2.326 134 H HA -0.134 4.604 4.556 0.302 0.000 0.301 134 H C 2.328 177.720 175.328 0.107 0.000 1.081 134 H CA 2.085 58.199 56.048 0.111 0.000 1.334 134 H CB -0.007 29.818 29.762 0.105 0.000 1.385 134 H HN 0.326 nan 8.280 nan 0.000 0.504 135 K N -0.330 120.195 120.400 0.209 0.000 2.032 135 K HA -0.126 4.378 4.320 0.307 0.000 0.209 135 K C 2.268 178.888 176.600 0.034 0.000 1.048 135 K CA 1.440 57.815 56.287 0.147 0.000 0.927 135 K CB -0.231 32.348 32.500 0.131 0.000 0.712 135 K HN 0.101 nan 8.250 nan 0.000 0.441 136 V N 0.994 120.911 119.914 0.004 0.000 2.252 136 V HA -0.270 4.034 4.120 0.307 0.000 0.249 136 V C 2.246 178.266 176.094 -0.123 0.000 1.056 136 V CA 1.853 64.117 62.300 -0.062 0.000 1.022 136 V CB -0.348 31.443 31.823 -0.054 0.000 0.641 136 V HN 0.118 nan 8.190 nan 0.000 0.445 137 V N -1.532 118.324 119.914 -0.098 0.000 2.407 137 V HA -0.218 4.086 4.120 0.307 0.000 0.245 137 V C 2.158 178.187 176.094 -0.108 0.000 1.041 137 V CA 1.994 64.226 62.300 -0.114 0.000 1.040 137 V CB -0.850 30.944 31.823 -0.049 0.000 0.671 137 V HN 0.595 nan 8.190 nan 0.000 0.455 138 Y N 2.268 122.390 120.300 -0.296 0.000 2.181 138 Y HA -0.122 4.612 4.550 0.307 0.000 0.288 138 Y C 2.373 178.187 175.900 -0.144 0.000 1.146 138 Y CA 1.465 59.413 58.100 -0.255 0.000 1.164 138 Y CB -0.947 37.298 38.460 -0.358 0.000 0.982 138 Y HN 0.195 nan 8.280 nan 0.000 0.515 139 G N 0.402 109.138 108.800 -0.107 0.000 2.476 139 G HA2 -0.291 3.853 3.960 0.307 0.000 0.218 139 G HA3 -0.291 3.853 3.960 0.307 0.000 0.218 139 G C 1.741 176.481 174.900 -0.268 0.000 1.164 139 G CA 1.402 46.400 45.100 -0.170 0.000 0.768 139 G HN 0.463 nan 8.290 nan 0.000 0.560 140 L N -0.200 120.820 121.223 -0.339 0.000 2.131 140 L HA -0.058 4.466 4.340 0.307 0.000 0.210 140 L C 3.019 179.616 176.870 -0.455 0.000 1.092 140 L CA 0.885 55.397 54.840 -0.547 0.000 0.759 140 L CB -0.347 41.062 42.059 -1.083 0.000 0.903 140 L HN 0.257 nan 8.230 nan 0.000 0.435 141 M N -0.694 118.785 119.600 -0.202 0.000 2.446 141 M HA -0.131 4.533 4.480 0.307 0.000 0.263 141 M C 1.432 177.699 176.300 -0.056 0.000 1.066 141 M CA 1.407 56.720 55.300 0.020 0.000 1.087 141 M CB -0.214 32.406 32.600 0.032 0.000 1.406 141 M HN 0.241 nan 8.290 nan 0.000 0.459 142 S N -1.332 114.235 115.700 -0.221 0.000 2.601 142 S HA 0.493 5.147 4.470 0.307 0.000 0.244 142 S C 1.202 175.741 174.600 -0.102 0.000 1.001 142 S CA -0.064 58.073 58.200 -0.105 0.000 0.984 142 S CB 0.353 63.444 63.200 -0.182 0.000 0.842 142 S HN 0.634 nan 8.310 nan 0.000 0.474 143 G N 1.727 110.310 108.800 -0.362 0.000 2.184 143 G HA2 -0.268 3.876 3.960 0.307 0.000 0.264 143 G HA3 -0.268 3.876 3.960 0.307 0.000 0.264 143 G C -0.247 174.549 174.900 -0.175 0.000 0.975 143 G CA 0.229 45.101 45.100 -0.380 0.000 0.642 143 G HN 0.591 nan 8.290 nan 0.000 0.536 144 D N 0.960 121.263 120.400 -0.162 0.000 2.380 144 D HA 0.505 5.329 4.640 0.307 0.000 0.230 144 D C 1.590 177.827 176.300 -0.104 0.000 1.154 144 D CA 0.266 54.207 54.000 -0.098 0.000 0.859 144 D CB 0.603 41.348 40.800 -0.091 0.000 1.045 144 D HN 0.252 nan 8.370 nan 0.000 0.495 145 S N 1.234 116.902 115.700 -0.055 0.000 2.631 145 S HA -0.065 4.589 4.470 0.307 0.000 0.217 145 S C 1.722 176.271 174.600 -0.086 0.000 0.958 145 S CA 0.190 58.340 58.200 -0.084 0.000 0.920 145 S CB -0.177 63.005 63.200 -0.030 0.000 0.776 145 S HN 0.364 nan 8.310 nan 0.000 0.517 146 S N 2.559 118.222 115.700 -0.062 0.000 2.368 146 S HA 0.011 4.665 4.470 0.307 0.000 0.224 146 S C 2.097 176.662 174.600 -0.059 0.000 1.029 146 S CA 0.700 58.870 58.200 -0.050 0.000 0.988 146 S CB -0.940 62.243 63.200 -0.029 0.000 0.838 146 S HN 0.700 nan 8.310 nan 0.000 0.462 147 A N 1.988 124.773 122.820 -0.060 0.000 1.902 147 A HA 0.066 4.571 4.320 0.307 0.000 0.217 147 A C 2.233 179.765 177.584 -0.088 0.000 1.181 147 A CA 1.571 53.577 52.037 -0.053 0.000 0.623 147 A CB -0.895 18.086 19.000 -0.031 0.000 0.818 147 A HN 0.524 nan 8.150 nan 0.000 0.443 148 L N -0.216 120.928 121.223 -0.132 0.000 1.994 148 L HA -0.215 4.309 4.340 0.307 0.000 0.208 148 L C 2.466 179.212 176.870 -0.207 0.000 1.071 148 L CA 2.787 57.513 54.840 -0.191 0.000 0.745 148 L CB -1.018 40.886 42.059 -0.258 0.000 0.892 148 L HN 0.573 nan 8.230 nan 0.000 0.431 149 Q N -0.701 118.994 119.800 -0.176 0.000 2.096 149 Q HA -0.227 4.297 4.340 0.307 0.000 0.208 149 Q C 2.056 177.984 176.000 -0.120 0.000 0.993 149 Q CA 2.137 57.848 55.803 -0.153 0.000 0.862 149 Q CB -0.675 28.008 28.738 -0.091 0.000 0.915 149 Q HN 0.704 nan 8.270 nan 0.000 0.416 150 G N -0.100 108.647 108.800 -0.088 0.000 2.442 150 G HA2 -0.275 3.869 3.960 0.307 0.000 0.219 150 G HA3 -0.275 3.869 3.960 0.307 0.000 0.219 150 G C 1.324 176.186 174.900 -0.064 0.000 1.141 150 G CA 0.751 45.814 45.100 -0.062 0.000 0.763 150 G HN 0.296 nan 8.290 nan 0.000 0.554 151 Q N -0.015 119.737 119.800 -0.081 0.000 2.096 151 Q HA 0.115 4.639 4.340 0.307 0.000 0.197 151 Q C 2.776 178.728 176.000 -0.079 0.000 0.964 151 Q CA 0.459 56.222 55.803 -0.066 0.000 0.838 151 Q CB -0.219 28.482 28.738 -0.061 0.000 0.906 151 Q HN 0.565 nan 8.270 nan 0.000 0.444 152 I N 1.367 121.854 120.570 -0.139 0.000 2.163 152 I HA -0.298 4.056 4.170 0.307 0.000 0.243 152 I C 2.079 178.146 176.117 -0.083 0.000 1.085 152 I CA 1.451 62.661 61.300 -0.149 0.000 1.347 152 I CB -0.302 37.507 38.000 -0.319 0.000 1.044 152 I HN 0.123 nan 8.210 nan 0.000 0.408 153 D N 0.848 121.199 120.400 -0.082 0.000 2.116 153 D HA -0.202 4.622 4.640 0.307 0.000 0.193 153 D C 2.155 178.436 176.300 -0.033 0.000 0.998 153 D CA 1.708 55.676 54.000 -0.052 0.000 0.836 153 D CB -0.014 40.757 40.800 -0.049 0.000 0.951 153 D HN 0.341 nan 8.370 nan 0.000 0.449 154 A N -0.399 122.403 122.820 -0.030 0.000 2.014 154 A HA -0.022 4.482 4.320 0.307 0.000 0.218 154 A C 2.383 179.963 177.584 -0.007 0.000 1.163 154 A CA 0.698 52.725 52.037 -0.016 0.000 0.652 154 A CB -0.504 18.488 19.000 -0.014 0.000 0.808 154 A HN 0.329 nan 8.150 nan 0.000 0.449 155 L N -0.878 120.341 121.223 -0.008 0.000 2.131 155 L HA -0.060 4.464 4.340 0.307 0.000 0.206 155 L C 2.475 179.354 176.870 0.015 0.000 1.087 155 L CA 0.570 55.415 54.840 0.008 0.000 0.767 155 L CB -0.398 41.670 42.059 0.014 0.000 0.917 155 L HN 0.356 nan 8.230 nan 0.000 0.441 156 L N -0.182 121.045 121.223 0.008 0.000 1.994 156 L HA -0.245 4.279 4.340 0.307 0.000 0.208 156 L C 2.622 179.495 176.870 0.005 0.000 1.071 156 L CA 1.550 56.397 54.840 0.011 0.000 0.745 156 L CB -0.427 41.631 42.059 -0.003 0.000 0.892 156 L HN 0.197 nan 8.230 nan 0.000 0.431 157 K N -0.159 120.239 120.400 -0.003 0.000 2.147 157 K HA -0.152 4.352 4.320 0.307 0.000 0.205 157 K C 2.133 178.735 176.600 0.003 0.000 1.049 157 K CA 1.280 57.566 56.287 -0.003 0.000 0.936 157 K CB -0.245 32.251 32.500 -0.007 0.000 0.722 157 K HN 0.303 nan 8.250 nan 0.000 0.446 158 A N 0.931 123.755 122.820 0.007 0.000 2.015 158 A HA -0.098 4.406 4.320 0.307 0.000 0.219 158 A C 2.300 179.892 177.584 0.014 0.000 1.163 158 A CA 1.165 53.208 52.037 0.010 0.000 0.646 158 A CB -0.430 18.578 19.000 0.013 0.000 0.806 158 A HN 0.059 nan 8.150 nan 0.000 0.448 159 V N -0.107 119.817 119.914 0.017 0.000 2.270 159 V HA -0.044 4.260 4.120 0.307 0.000 0.245 159 V C 0.735 176.837 176.094 0.014 0.000 1.043 159 V CA 1.946 64.257 62.300 0.020 0.000 1.014 159 V CB -0.393 31.445 31.823 0.026 0.000 0.645 159 V HN 0.702 nan 8.190 nan 0.000 0.447 160 D N -2.082 118.323 120.400 0.009 0.000 2.937 160 D HA 0.203 5.027 4.640 0.307 0.000 0.215 160 D C -2.431 173.869 176.300 0.000 0.000 1.274 160 D CA -1.468 52.535 54.000 0.005 0.000 0.869 160 D CB 2.157 42.960 40.800 0.005 0.000 1.675 160 D HN -0.082 nan 8.370 nan 0.000 0.538 161 P HA -0.105 nan 4.420 nan 0.000 0.221 161 P C 1.070 178.365 177.300 -0.008 0.000 1.145 161 P CA 0.916 64.013 63.100 -0.004 0.000 0.795 161 P CB 0.089 31.787 31.700 -0.003 0.000 0.775 162 S N -1.434 114.261 115.700 -0.008 0.000 2.515 162 S HA 0.020 4.674 4.470 0.307 0.000 0.231 162 S C 0.930 175.520 174.600 -0.017 0.000 0.987 162 S CA 0.198 58.391 58.200 -0.011 0.000 0.936 162 S CB -0.918 62.276 63.200 -0.009 0.000 0.766 162 S HN 0.065 nan 8.310 nan 0.000 0.528 163 L N 2.107 123.320 121.223 -0.016 0.000 2.334 163 L HA 0.745 5.269 4.340 0.307 0.000 0.275 163 L C 0.203 177.058 176.870 -0.026 0.000 1.036 163 L CA -0.443 54.383 54.840 -0.022 0.000 0.807 163 L CB 1.717 43.768 42.059 -0.014 0.000 1.231 163 L HN 0.389 nan 8.230 nan 0.000 0.438 164 S N 0.255 115.932 115.700 -0.039 0.000 2.656 164 S HA 0.253 4.907 4.470 0.307 0.000 0.265 164 S C 0.306 174.868 174.600 -0.063 0.000 1.132 164 S CA -0.580 57.594 58.200 -0.043 0.000 0.819 164 S CB 0.438 63.615 63.200 -0.038 0.000 1.119 164 S HN 0.642 nan 8.310 nan 0.000 0.476 165 I N -0.772 119.761 120.570 -0.062 0.000 2.700 165 I HA 0.109 4.463 4.170 0.307 0.000 0.261 165 I C 1.240 177.307 176.117 -0.083 0.000 1.219 165 I CA 1.081 62.335 61.300 -0.076 0.000 1.463 165 I CB -0.583 37.379 38.000 -0.062 0.000 1.092 165 I HN 0.485 nan 8.210 nan 0.000 0.452 166 N N 1.026 119.684 118.700 -0.070 0.000 2.398 166 N HA 0.111 5.035 4.740 0.307 0.000 0.188 166 N C 0.168 175.625 175.510 -0.087 0.000 1.122 166 N CA 0.184 53.193 53.050 -0.067 0.000 0.866 166 N CB 0.220 38.678 38.487 -0.047 0.000 0.970 166 N HN 0.331 nan 8.380 nan 0.000 0.462 167 S N 0.563 116.196 115.700 -0.111 0.000 2.565 167 S HA 0.147 4.801 4.470 0.307 0.000 0.276 167 S C 0.801 175.282 174.600 -0.199 0.000 1.326 167 S CA -0.565 57.561 58.200 -0.123 0.000 1.045 167 S CB 1.133 64.269 63.200 -0.107 0.000 0.918 167 S HN 0.344 nan 8.310 nan 0.000 0.505 168 T N 0.701 115.164 114.554 -0.151 0.000 2.898 168 T HA 0.269 4.803 4.350 0.307 0.000 0.301 168 T C 0.961 175.520 174.700 -0.236 0.000 1.049 168 T CA -0.389 61.613 62.100 -0.164 0.000 1.095 168 T CB 0.031 68.872 68.868 -0.045 0.000 0.976 168 T HN 0.345 nan 8.240 nan 0.000 0.539 169 F N 0.598 120.414 119.950 -0.223 0.000 2.126 169 F HA -0.086 4.625 4.527 0.306 0.000 0.299 169 F C 2.578 178.073 175.800 -0.508 0.000 1.096 169 F CA 1.790 59.446 58.000 -0.573 0.000 1.255 169 F CB -0.651 37.674 39.000 -1.125 0.000 0.997 169 F HN 0.763 nan 8.300 nan 0.000 0.479 170 D N 0.247 120.584 120.400 -0.105 0.000 2.133 170 D HA -0.239 4.586 4.640 0.307 0.000 0.192 170 D C 1.977 178.281 176.300 0.007 0.000 1.001 170 D CA 1.743 55.759 54.000 0.027 0.000 0.844 170 D CB -0.144 40.695 40.800 0.064 0.000 0.944 170 D HN 0.406 nan 8.370 nan 0.000 0.447 171 Q N -0.411 119.370 119.800 -0.030 0.000 2.167 171 Q HA -0.045 4.479 4.340 0.307 0.000 0.202 171 Q C 2.465 178.446 176.000 -0.032 0.000 0.970 171 Q CA 0.724 56.509 55.803 -0.030 0.000 0.855 171 Q CB 0.082 28.794 28.738 -0.044 0.000 0.911 171 Q HN 0.378 nan 8.270 nan 0.000 0.438 172 L N -0.396 120.797 121.223 -0.050 0.000 2.240 172 L HA -0.040 4.485 4.340 0.307 0.000 0.211 172 L C 2.382 179.242 176.870 -0.016 0.000 1.106 172 L CA 0.512 55.336 54.840 -0.027 0.000 0.793 172 L CB -0.503 41.545 42.059 -0.018 0.000 0.927 172 L HN 0.190 nan 8.230 nan 0.000 0.446 173 A N 0.667 123.495 122.820 0.013 0.000 1.865 173 A HA -0.212 4.292 4.320 0.307 0.000 0.217 173 A C 2.579 180.149 177.584 -0.024 0.000 1.191 173 A CA 1.881 53.919 52.037 0.002 0.000 0.623 173 A CB -0.832 18.245 19.000 0.128 0.000 0.826 173 A HN 0.362 nan 8.150 nan 0.000 0.444 174 A N -0.289 122.534 122.820 0.005 0.000 1.940 174 A HA 0.088 4.592 4.320 0.307 0.000 0.219 174 A C 2.469 180.051 177.584 -0.004 0.000 1.176 174 A CA 2.303 54.343 52.037 0.004 0.000 0.631 174 A CB -0.971 18.035 19.000 0.009 0.000 0.814 174 A HN 1.126 nan 8.150 nan 0.000 0.446 175 A N -2.054 120.760 122.820 -0.010 0.000 1.898 175 A HA 0.319 4.823 4.320 0.307 0.000 0.216 175 A C 2.057 179.639 177.584 -0.003 0.000 1.181 175 A CA 1.961 53.995 52.037 -0.005 0.000 0.620 175 A CB -0.766 18.231 19.000 -0.005 0.000 0.819 175 A HN 1.909 nan 8.150 nan 0.000 0.442 176 G N -3.263 105.521 108.800 -0.027 0.000 2.183 176 G HA2 -0.129 4.015 3.960 0.307 0.000 0.168 176 G HA3 -0.129 4.015 3.960 0.307 0.000 0.168 176 G C 0.636 175.533 174.900 -0.005 0.000 1.008 176 G CA 0.351 45.442 45.100 -0.016 0.000 0.677 176 G HN 0.670 nan 8.290 nan 0.000 0.498 177 V N -0.026 119.870 119.914 -0.030 0.000 3.125 177 V HA 0.643 4.947 4.120 0.307 0.000 0.249 177 V C 1.464 177.575 176.094 0.030 0.000 1.113 177 V CA 1.728 64.055 62.300 0.045 0.000 1.106 177 V CB 0.590 32.445 31.823 0.054 0.000 0.768 177 V HN 1.108 nan 8.190 nan 0.000 0.468 178 A N -0.717 122.010 122.820 -0.155 0.000 2.384 178 A HA 0.806 5.310 4.320 0.307 0.000 0.312 178 A C -0.913 176.422 177.584 -0.416 0.000 1.113 178 A CA -0.438 51.577 52.037 -0.037 0.000 0.779 178 A CB 1.093 20.194 19.000 0.169 0.000 1.307 178 A HN 0.451 nan 8.150 nan 0.000 0.436 179 H N -0.030 119.150 119.070 0.182 0.000 2.865 179 H HA 0.541 5.281 4.556 0.307 0.000 0.362 179 H C -0.368 174.774 175.328 -0.310 0.000 1.114 179 H CA -0.278 55.771 56.048 0.002 0.000 1.208 179 H CB 1.972 31.717 29.762 -0.029 0.000 1.727 179 H HN 0.904 nan 8.280 nan 0.000 0.534 180 A N 2.611 125.205 122.820 -0.376 0.000 2.366 180 A HA 0.398 4.902 4.320 0.307 0.000 0.272 180 A C 0.885 178.237 177.584 -0.387 0.000 1.135 180 A CA -0.271 51.325 52.037 -0.736 0.000 0.804 180 A CB 0.035 18.735 19.000 -0.499 0.000 1.064 180 A HN 0.717 nan 8.150 nan 0.000 0.499 181 T N 0.000 114.314 114.554 -0.400 0.000 3.816 181 T HA 0.000 4.534 4.350 0.307 0.000 0.228 181 T CA 0.000 61.962 62.100 -0.230 0.000 1.349 181 T CB 0.000 68.748 68.868 -0.201 0.000 0.612 181 T HN 0.000 nan 8.240 nan 0.000 0.658