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 3bu9_1_A DATA FIRST_RESID 4 DATA SEQUENCE cDTVSAWQSL RGPGTGGYYL FKTTEGGKTD cTYVKGSNFN DAAQTATYTY DATA SEQUENCE GNXGSGNQXT QQTASASISG NAIVVGTDHS EVXYSDGSTc DVVRLNGQIE DATA SEQUENCE LWIHSSATSN TGNLNSccTD KFNQEKGSRP EHVVYRSTcP NXPQ 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.209 174.090 0.199 0.000 1.270 4 c CA 0.000 56.342 56.329 0.022 0.000 1.963 4 c CB 0.000 42.393 42.510 -0.195 0.000 2.134 5 D N 2.142 122.660 120.400 0.197 0.000 2.371 5 D HA 0.107 4.746 4.640 -0.002 0.000 0.256 5 D C 0.666 177.105 176.300 0.231 0.000 1.193 5 D CA 0.985 55.094 54.000 0.181 0.000 0.881 5 D CB 1.403 42.263 40.800 0.100 0.000 1.143 5 D HN 0.417 nan 8.370 nan 0.000 0.473 6 T N 0.872 115.526 114.554 0.167 0.000 2.900 6 T HA 0.226 4.575 4.350 -0.002 0.000 0.307 6 T C 0.721 175.353 174.700 -0.114 0.000 1.065 6 T CA -0.787 61.248 62.100 -0.108 0.000 1.105 6 T CB 0.658 69.471 68.868 -0.092 0.000 0.979 6 T HN 0.208 nan 8.240 nan 0.000 0.544 7 V N 3.170 122.958 119.914 -0.211 0.000 3.441 7 V HA 0.587 4.706 4.120 -0.002 0.000 0.300 7 V C 0.773 176.807 176.094 -0.100 0.000 1.091 7 V CA -0.384 61.839 62.300 -0.129 0.000 1.099 7 V CB 0.387 32.122 31.823 -0.147 0.000 1.138 7 V HN 1.080 nan 8.190 nan 0.000 0.471 8 S N 1.207 116.876 115.700 -0.052 0.000 2.600 8 S HA 0.518 4.987 4.470 -0.002 0.000 0.265 8 S C 1.317 175.898 174.600 -0.031 0.000 1.325 8 S CA -0.052 58.139 58.200 -0.015 0.000 1.002 8 S CB 0.922 64.147 63.200 0.042 0.000 0.921 8 S HN 1.800 nan 8.310 nan 0.000 0.554 9 A N 1.266 124.085 122.820 -0.002 0.000 1.940 9 A HA -0.072 4.247 4.320 -0.002 0.000 0.219 9 A C 1.893 179.491 177.584 0.022 0.000 1.176 9 A CA 1.368 53.395 52.037 -0.016 0.000 0.631 9 A CB -1.328 17.670 19.000 -0.003 0.000 0.814 9 A HN 1.019 nan 8.150 nan 0.000 0.446 10 W N 0.603 121.846 121.300 -0.095 0.000 2.355 10 W HA -0.224 4.435 4.660 -0.002 0.000 0.309 10 W C 2.024 178.483 176.519 -0.100 0.000 1.206 10 W CA 1.825 59.117 57.345 -0.087 0.000 1.284 10 W CB -0.266 29.154 29.460 -0.067 0.000 1.145 10 W HN 0.498 nan 8.180 nan 0.000 0.502 11 Q N 0.005 119.692 119.800 -0.188 0.000 2.170 11 Q HA -0.211 4.128 4.340 -0.002 0.000 0.203 11 Q C 2.468 178.264 176.000 -0.340 0.000 0.976 11 Q CA 2.033 57.647 55.803 -0.316 0.000 0.858 11 Q CB -0.407 28.242 28.738 -0.148 0.000 0.907 11 Q HN 0.133 nan 8.270 nan 0.000 0.433 12 S N 0.652 116.189 115.700 -0.271 0.000 2.345 12 S HA -0.129 4.340 4.470 -0.002 0.000 0.220 12 S C 1.835 176.217 174.600 -0.362 0.000 1.031 12 S CA 0.787 58.813 58.200 -0.289 0.000 0.996 12 S CB -0.274 62.782 63.200 -0.240 0.000 0.882 12 S HN 0.446 nan 8.310 nan 0.000 0.445 13 L N 1.284 122.307 121.223 -0.334 0.000 1.990 13 L HA -0.156 4.183 4.340 -0.002 0.000 0.213 13 L C 2.839 179.528 176.870 -0.302 0.000 1.072 13 L CA 2.079 56.758 54.840 -0.268 0.000 0.755 13 L CB -0.397 41.527 42.059 -0.225 0.000 0.889 13 L HN 0.350 nan 8.230 nan 0.000 0.432 14 R N -0.388 119.684 120.500 -0.713 0.000 2.090 14 R HA -0.001 4.338 4.340 -0.002 0.000 0.228 14 R C 1.309 177.278 176.300 -0.552 0.000 1.110 14 R CA 0.852 56.372 56.100 -0.967 0.000 0.973 14 R CB -0.300 29.142 30.300 -1.429 0.000 0.869 14 R HN 0.640 nan 8.270 nan 0.000 0.440 15 G N -0.014 108.576 108.800 -0.349 0.000 2.574 15 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.282 15 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.282 15 G C -1.633 173.146 174.900 -0.202 0.000 1.257 15 G CA 0.160 45.196 45.100 -0.108 0.000 0.956 15 G HN 0.318 nan 8.290 nan 0.000 0.560 16 P HA 0.161 nan 4.420 nan 0.000 0.237 16 P C 1.319 178.520 177.300 -0.166 0.000 1.178 16 P CA 2.143 65.119 63.100 -0.207 0.000 0.766 16 P CB -0.168 31.348 31.700 -0.307 0.000 0.876 17 G N -0.872 107.813 108.800 -0.191 0.000 2.176 17 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.253 17 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.253 17 G C 0.296 175.257 174.900 0.102 0.000 0.979 17 G CA 0.457 45.441 45.100 -0.193 0.000 0.641 17 G HN 0.697 nan 8.290 nan 0.000 0.530 18 T N -3.009 111.617 114.554 0.119 0.000 2.864 18 T HA 0.875 5.224 4.350 -0.002 0.000 0.299 18 T C 1.042 175.880 174.700 0.231 0.000 1.166 18 T CA 0.763 62.959 62.100 0.161 0.000 1.007 18 T CB 1.984 70.912 68.868 0.099 0.000 1.219 18 T HN 2.264 nan 8.240 nan 0.000 0.506 19 G N -0.014 108.859 108.800 0.123 0.000 2.598 19 G HA2 0.362 4.321 3.960 -0.002 0.000 0.244 19 G HA3 0.362 4.321 3.960 -0.002 0.000 0.244 19 G C 0.073 174.949 174.900 -0.040 0.000 1.302 19 G CA -0.025 45.061 45.100 -0.024 0.000 0.903 19 G HN 2.150 nan 8.290 nan 0.000 0.575 20 G N -2.892 105.741 108.800 -0.279 0.000 2.682 20 G HA2 0.712 4.671 3.960 -0.002 0.000 0.303 20 G HA3 0.712 4.671 3.960 -0.002 0.000 0.303 20 G C -1.887 172.838 174.900 -0.293 0.000 1.341 20 G CA -0.458 44.570 45.100 -0.120 0.000 0.784 20 G HN 1.024 nan 8.290 nan 0.000 0.497 21 Y N -0.762 119.480 120.300 -0.095 0.000 2.425 21 Y HA 0.599 5.147 4.550 -0.003 0.000 0.344 21 Y C -0.878 175.132 175.900 0.185 0.000 0.969 21 Y CA -0.598 57.552 58.100 0.083 0.000 1.052 21 Y CB 2.425 41.011 38.460 0.210 0.000 1.215 21 Y HN 0.455 nan 8.280 nan 0.000 0.451 22 Y N 2.595 123.117 120.300 0.370 0.000 2.361 22 Y HA 0.370 4.918 4.550 -0.002 0.000 0.332 22 Y C -0.331 175.672 175.900 0.172 0.000 1.101 22 Y CA -1.037 57.242 58.100 0.298 0.000 1.137 22 Y CB 1.205 39.707 38.460 0.070 0.000 1.207 22 Y HN 0.421 nan 8.280 nan 0.000 0.463 23 L N 4.202 125.373 121.223 -0.086 0.000 2.433 23 L HA 0.061 4.401 4.340 -0.002 0.000 0.275 23 L C 0.144 176.952 176.870 -0.103 0.000 1.128 23 L CA 0.330 54.741 54.840 -0.716 0.000 0.875 23 L CB -0.426 41.008 42.059 -1.043 0.000 1.171 23 L HN 0.726 nan 8.230 nan 0.000 0.463 24 F N 5.481 125.275 119.950 -0.259 0.000 2.222 24 F HA 0.334 4.860 4.527 -0.002 0.000 0.285 24 F C 0.405 176.106 175.800 -0.164 0.000 1.068 24 F CA 0.596 58.520 58.000 -0.127 0.000 1.265 24 F CB 0.202 39.120 39.000 -0.137 0.000 1.087 24 F HN 0.413 nan 8.300 nan 0.000 0.511 25 K N -0.056 120.004 120.400 -0.566 0.000 2.426 25 K HA 0.473 4.792 4.320 -0.002 0.000 0.251 25 K C -1.201 175.218 176.600 -0.301 0.000 0.941 25 K CA -0.708 55.208 56.287 -0.617 0.000 0.808 25 K CB 2.337 34.170 32.500 -1.111 0.000 1.265 25 K HN 0.059 nan 8.250 nan 0.000 0.432 26 T N -0.828 113.728 114.554 0.003 0.000 2.868 26 T HA 0.165 4.514 4.350 -0.002 0.000 0.306 26 T C 0.747 175.624 174.700 0.295 0.000 1.224 26 T CA -0.444 61.763 62.100 0.178 0.000 1.012 26 T CB 1.398 70.293 68.868 0.045 0.000 1.221 26 T HN 0.701 nan 8.240 nan 0.000 0.499 27 T N -0.244 114.459 114.554 0.248 0.000 3.085 27 T HA 0.161 4.510 4.350 -0.002 0.000 0.263 27 T C 0.633 175.454 174.700 0.202 0.000 1.127 27 T CA 0.403 62.631 62.100 0.213 0.000 1.103 27 T CB -0.162 68.757 68.868 0.084 0.000 0.921 27 T HN 0.610 nan 8.240 nan 0.000 0.510 28 E N 1.173 121.419 120.200 0.077 0.000 2.259 28 E HA 0.466 4.815 4.350 -0.002 0.000 0.281 28 E C 0.429 176.784 176.600 -0.407 0.000 1.037 28 E CA -0.648 55.704 56.400 -0.079 0.000 0.854 28 E CB 0.606 30.283 29.700 -0.038 0.000 1.051 28 E HN 0.491 nan 8.360 nan 0.000 0.409 29 G N 1.854 110.361 108.800 -0.489 0.000 2.537 29 G HA2 0.412 4.371 3.960 -0.002 0.000 0.273 29 G HA3 0.412 4.371 3.960 -0.002 0.000 0.273 29 G C 0.730 175.453 174.900 -0.294 0.000 1.189 29 G CA -0.065 44.635 45.100 -0.667 0.000 0.881 29 G HN 0.861 nan 8.290 nan 0.000 0.535 30 G N -0.453 108.220 108.800 -0.212 0.000 2.155 30 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.257 30 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.257 30 G C 0.559 175.420 174.900 -0.066 0.000 0.983 30 G CA 0.529 45.573 45.100 -0.093 0.000 0.676 30 G HN 0.638 nan 8.290 nan 0.000 0.528 31 K N 1.267 121.615 120.400 -0.086 0.000 2.350 31 K HA 0.349 4.668 4.320 -0.002 0.000 0.279 31 K C 0.859 177.455 176.600 -0.006 0.000 1.027 31 K CA 0.088 56.352 56.287 -0.037 0.000 0.969 31 K CB 0.509 32.981 32.500 -0.046 0.000 0.954 31 K HN 0.201 nan 8.250 nan 0.000 0.474 32 T N 3.072 117.638 114.554 0.020 0.000 2.901 32 T HA 0.032 4.382 4.350 -0.002 0.000 0.301 32 T C -0.007 174.724 174.700 0.051 0.000 1.012 32 T CA -0.468 61.655 62.100 0.037 0.000 1.135 32 T CB 0.363 69.264 68.868 0.054 0.000 0.936 32 T HN 0.305 nan 8.240 nan 0.000 0.539 33 D N 0.872 121.299 120.400 0.045 0.000 2.478 33 D HA 0.035 4.674 4.640 -0.002 0.000 0.234 33 D C 0.931 177.293 176.300 0.103 0.000 1.154 33 D CA -0.181 53.847 54.000 0.047 0.000 0.874 33 D CB 0.084 40.891 40.800 0.012 0.000 1.198 33 D HN 0.829 nan 8.370 nan 0.000 0.455 34 c N 0.588 119.274 118.600 0.144 0.000 4.392 34 c HA -0.164 4.405 4.570 -0.002 0.000 0.280 34 c C 0.759 175.094 174.090 0.409 0.000 1.381 34 c CA 0.251 56.756 56.329 0.294 0.000 1.871 34 c CB -3.032 39.612 42.510 0.224 0.000 1.323 34 c HN 0.683 nan 8.230 nan 0.000 0.772 35 T N 1.224 115.943 114.554 0.275 0.000 2.849 35 T HA 0.299 4.648 4.350 -0.002 0.000 0.289 35 T C -0.380 174.542 174.700 0.370 0.000 1.010 35 T CA 1.462 63.706 62.100 0.239 0.000 1.161 35 T CB 0.131 69.051 68.868 0.087 0.000 0.989 35 T HN 0.853 nan 8.240 nan 0.000 0.523 36 Y N 0.835 121.309 120.300 0.291 0.000 2.625 36 Y HA 0.728 5.277 4.550 -0.002 0.000 0.338 36 Y C -1.066 174.993 175.900 0.264 0.000 1.123 36 Y CA -1.693 56.567 58.100 0.266 0.000 1.046 36 Y CB 1.033 39.447 38.460 -0.077 0.000 1.299 36 Y HN 0.481 nan 8.280 nan 0.000 0.464 37 V N -0.141 119.853 119.914 0.133 0.000 2.925 37 V HA 0.791 4.910 4.120 -0.002 0.000 0.311 37 V C -1.371 174.648 176.094 -0.125 0.000 1.104 37 V CA -1.214 60.935 62.300 -0.251 0.000 0.954 37 V CB 1.881 33.292 31.823 -0.686 0.000 1.022 37 V HN 1.032 nan 8.190 nan 0.000 0.427 38 K N 2.192 122.451 120.400 -0.235 0.000 2.565 38 K HA 0.705 5.024 4.320 -0.002 0.000 0.249 38 K C -0.109 176.403 176.600 -0.147 0.000 0.958 38 K CA -0.094 56.138 56.287 -0.092 0.000 0.806 38 K CB 1.799 34.325 32.500 0.043 0.000 1.194 38 K HN 1.317 nan 8.250 nan 0.000 0.434 39 G N 1.562 110.370 108.800 0.015 0.000 2.420 39 G HA2 0.509 4.468 3.960 -0.002 0.000 0.284 39 G HA3 0.509 4.468 3.960 -0.002 0.000 0.284 39 G C -0.731 174.002 174.900 -0.279 0.000 1.177 39 G CA -0.323 44.826 45.100 0.082 0.000 0.841 39 G HN 0.674 nan 8.290 nan 0.000 0.527 40 S N -0.081 115.213 115.700 -0.677 0.000 2.656 40 S HA 0.469 4.938 4.470 -0.002 0.000 0.273 40 S C -0.265 173.909 174.600 -0.710 0.000 1.168 40 S CA -0.890 56.917 58.200 -0.655 0.000 0.817 40 S CB 1.476 64.548 63.200 -0.213 0.000 1.146 40 S HN 0.731 nan 8.310 nan 0.000 0.475 41 N N -0.155 118.330 118.700 -0.358 0.000 2.714 41 N HA -0.138 4.601 4.740 -0.002 0.000 0.253 41 N C -1.291 174.165 175.510 -0.091 0.000 1.024 41 N CA 0.730 53.692 53.050 -0.146 0.000 0.726 41 N CB -1.732 36.702 38.487 -0.089 0.000 0.908 41 N HN 0.574 nan 8.380 nan 0.000 0.542 42 F N 0.739 120.785 119.950 0.160 0.000 2.467 42 F HA 0.205 4.731 4.527 -0.001 0.000 0.362 42 F C 1.426 177.375 175.800 0.249 0.000 1.090 42 F CA -0.499 57.668 58.000 0.279 0.000 1.202 42 F CB 0.534 39.689 39.000 0.259 0.000 1.113 42 F HN -0.002 nan 8.300 nan 0.000 0.541 43 N N 3.489 122.432 118.700 0.404 0.000 2.558 43 N HA 0.113 4.852 4.740 -0.002 0.000 0.242 43 N C 0.303 175.798 175.510 -0.025 0.000 0.979 43 N CA -0.235 52.904 53.050 0.147 0.000 0.931 43 N CB 0.559 39.061 38.487 0.024 0.000 1.122 43 N HN 0.531 nan 8.380 nan 0.000 0.508 44 D N 2.347 122.792 120.400 0.075 0.000 2.178 44 D HA -0.085 4.554 4.640 -0.002 0.000 0.202 44 D C 1.469 177.570 176.300 -0.331 0.000 0.974 44 D CA 0.866 54.828 54.000 -0.063 0.000 0.841 44 D CB 0.242 41.148 40.800 0.178 0.000 0.953 44 D HN 0.668 nan 8.370 nan 0.000 0.478 45 A N 1.218 123.923 122.820 -0.192 0.000 1.873 45 A HA 0.006 4.325 4.320 -0.002 0.000 0.215 45 A C 2.274 179.704 177.584 -0.258 0.000 1.186 45 A CA 1.971 53.898 52.037 -0.184 0.000 0.616 45 A CB -0.493 18.446 19.000 -0.101 0.000 0.823 45 A HN 0.235 nan 8.150 nan 0.000 0.442 46 A N -1.967 120.691 122.820 -0.269 0.000 2.123 46 A HA 0.171 4.490 4.320 -0.002 0.000 0.214 46 A C 0.954 178.290 177.584 -0.413 0.000 1.152 46 A CA 0.882 52.762 52.037 -0.262 0.000 0.728 46 A CB -0.364 18.533 19.000 -0.171 0.000 0.814 46 A HN 0.588 nan 8.150 nan 0.000 0.464 47 Q N 0.269 119.604 119.800 -0.776 0.000 2.460 47 Q HA -0.149 4.190 4.340 -0.002 0.000 0.311 47 Q C -0.257 175.364 176.000 -0.631 0.000 1.396 47 Q CA 0.725 55.712 55.803 -1.359 0.000 0.838 47 Q CB -2.359 25.815 28.738 -0.940 0.000 1.140 47 Q HN 0.832 nan 8.270 nan 0.000 0.415 48 T N -3.212 111.130 114.554 -0.353 0.000 2.907 48 T HA 0.929 5.278 4.350 -0.002 0.000 0.292 48 T C -0.412 174.433 174.700 0.242 0.000 1.043 48 T CA -0.255 61.847 62.100 0.004 0.000 1.003 48 T CB 2.707 71.546 68.868 -0.047 0.000 1.084 48 T HN 0.538 nan 8.240 nan 0.000 0.483 49 A N 0.995 123.921 122.820 0.177 0.000 2.602 49 A HA 0.776 5.095 4.320 -0.002 0.000 0.290 49 A C -0.295 177.285 177.584 -0.007 0.000 1.114 49 A CA -1.002 51.089 52.037 0.089 0.000 0.683 49 A CB 1.170 20.247 19.000 0.130 0.000 1.281 49 A HN 0.864 nan 8.150 nan 0.000 0.416 50 T N 1.511 116.029 114.554 -0.059 0.000 2.780 50 T HA 0.496 4.845 4.350 -0.002 0.000 0.294 50 T C -1.225 173.558 174.700 0.139 0.000 0.949 50 T CA 0.551 62.657 62.100 0.011 0.000 1.074 50 T CB -0.069 68.783 68.868 -0.026 0.000 0.910 50 T HN 0.328 nan 8.240 nan 0.000 0.501 51 Y N 2.049 122.343 120.300 -0.011 0.000 2.341 51 Y HA 0.391 4.940 4.550 -0.002 0.000 0.337 51 Y C 0.763 176.717 175.900 0.090 0.000 1.014 51 Y CA -1.214 56.908 58.100 0.036 0.000 1.111 51 Y CB 1.431 39.925 38.460 0.056 0.000 1.194 51 Y HN 0.528 nan 8.280 nan 0.000 0.462 52 T N 6.354 120.975 114.554 0.112 0.000 2.771 52 T HA 0.506 4.855 4.350 -0.002 0.000 0.281 52 T C -1.207 173.503 174.700 0.017 0.000 0.982 52 T CA -0.425 61.713 62.100 0.064 0.000 0.978 52 T CB 0.146 69.062 68.868 0.080 0.000 0.930 52 T HN 0.459 nan 8.240 nan 0.000 0.447 53 Y N 0.645 120.834 120.300 -0.185 0.000 2.609 53 Y HA 0.929 5.478 4.550 -0.001 0.000 0.342 53 Y C 0.039 175.600 175.900 -0.564 0.000 1.058 53 Y CA -1.033 56.742 58.100 -0.543 0.000 1.055 53 Y CB 1.358 39.645 38.460 -0.287 0.000 1.292 53 Y HN 0.914 nan 8.280 nan 0.000 0.476 54 G N 1.351 109.710 108.800 -0.734 0.000 2.360 54 G HA2 0.414 4.373 3.960 -0.002 0.000 0.276 54 G HA3 0.414 4.373 3.960 -0.002 0.000 0.276 54 G C -2.100 172.769 174.900 -0.052 0.000 1.256 54 G CA -0.568 44.385 45.100 -0.245 0.000 0.890 54 G HN 1.394 nan 8.290 nan 0.000 0.486 58 S N -1.012 114.704 115.700 0.025 0.000 2.672 58 S HA 0.536 5.005 4.470 -0.002 0.000 0.276 58 S C 1.270 175.878 174.600 0.014 0.000 1.207 58 S CA 0.871 59.081 58.200 0.017 0.000 1.002 58 S CB 1.143 64.351 63.200 0.014 0.000 0.998 58 S HN 2.721 nan 8.310 nan 0.000 0.542 59 G N 1.162 109.968 108.800 0.009 0.000 2.225 59 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.267 59 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.267 59 G C 0.365 175.268 174.900 0.004 0.000 1.024 59 G CA 0.512 45.615 45.100 0.005 0.000 0.784 59 G HN 1.650 nan 8.290 nan 0.000 0.507 60 N N -2.024 116.679 118.700 0.006 0.000 2.725 60 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 60 N C 0.691 176.206 175.510 0.007 0.000 1.103 60 N CA 2.047 55.099 53.050 0.004 0.000 0.707 60 N CB -0.348 38.137 38.487 -0.004 0.000 1.043 60 N HN 0.780 nan 8.380 nan 0.000 0.553 64 Q N 0.773 120.585 119.800 0.019 0.000 2.271 64 Q HA 0.585 4.924 4.340 -0.002 0.000 0.268 64 Q C -1.400 174.495 176.000 -0.175 0.000 1.021 64 Q CA -0.679 55.108 55.803 -0.026 0.000 0.802 64 Q CB 3.072 31.824 28.738 0.023 0.000 1.282 64 Q HN 0.776 nan 8.270 nan 0.000 0.431 65 Q N 1.119 120.676 119.800 -0.405 0.000 2.389 65 Q HA 0.600 4.939 4.340 -0.002 0.000 0.277 65 Q C -1.222 174.521 176.000 -0.429 0.000 1.082 65 Q CA -0.506 55.021 55.803 -0.460 0.000 0.810 65 Q CB 2.317 30.665 28.738 -0.650 0.000 1.374 65 Q HN 0.719 nan 8.270 nan 0.000 0.422 66 T N -0.484 113.977 114.554 -0.155 0.000 2.945 66 T HA 0.974 5.323 4.350 -0.002 0.000 0.286 66 T C -0.545 174.233 174.700 0.131 0.000 1.025 66 T CA -0.340 61.764 62.100 0.005 0.000 1.039 66 T CB 1.770 70.647 68.868 0.015 0.000 1.068 66 T HN 0.747 nan 8.240 nan 0.000 0.497 67 A N 0.900 123.842 122.820 0.202 0.000 2.610 67 A HA 0.702 5.021 4.320 -0.002 0.000 0.291 67 A C -0.407 177.238 177.584 0.102 0.000 1.086 67 A CA -0.995 51.144 52.037 0.169 0.000 0.677 67 A CB 1.135 20.277 19.000 0.237 0.000 1.278 67 A HN 0.809 nan 8.150 nan 0.000 0.414 68 S N 0.593 116.316 115.700 0.039 0.000 2.499 68 S HA 0.566 5.035 4.470 -0.002 0.000 0.275 68 S C 0.322 174.877 174.600 -0.075 0.000 1.257 68 S CA 0.204 58.399 58.200 -0.008 0.000 1.050 68 S CB 0.935 64.126 63.200 -0.015 0.000 0.937 68 S HN 1.441 nan 8.310 nan 0.000 0.490 69 A N 3.219 125.952 122.820 -0.145 0.000 2.305 69 A HA 0.792 5.111 4.320 -0.002 0.000 0.322 69 A C 0.292 177.783 177.584 -0.155 0.000 1.187 69 A CA -0.611 51.243 52.037 -0.304 0.000 0.825 69 A CB 0.693 19.246 19.000 -0.744 0.000 1.164 69 A HN 0.876 nan 8.150 nan 0.000 0.498 70 S N 1.180 116.781 115.700 -0.164 0.000 2.794 70 S HA 0.821 5.290 4.470 -0.002 0.000 0.299 70 S C -0.967 173.568 174.600 -0.107 0.000 1.179 70 S CA -0.709 57.432 58.200 -0.098 0.000 0.838 70 S CB 0.983 64.118 63.200 -0.108 0.000 1.206 70 S HN 0.525 nan 8.310 nan 0.000 0.523 71 I N 1.579 122.099 120.570 -0.083 0.000 2.465 71 I HA 0.632 4.801 4.170 -0.002 0.000 0.291 71 I C -0.474 175.588 176.117 -0.092 0.000 1.014 71 I CA -0.353 60.905 61.300 -0.070 0.000 1.093 71 I CB 1.549 39.552 38.000 0.004 0.000 1.267 71 I HN 0.820 nan 8.210 nan 0.000 0.431 72 S N 4.106 119.747 115.700 -0.098 0.000 2.756 72 S HA 0.682 5.152 4.470 -0.002 0.000 0.303 72 S C 0.364 174.962 174.600 -0.003 0.000 1.135 72 S CA 0.366 58.540 58.200 -0.043 0.000 1.066 72 S CB 0.818 64.007 63.200 -0.017 0.000 1.008 72 S HN 1.200 nan 8.310 nan 0.000 0.482 73 G N 5.192 113.993 108.800 0.002 0.000 2.622 73 G HA2 -0.355 3.605 3.960 -0.002 0.000 0.307 73 G HA3 -0.355 3.605 3.960 -0.002 0.000 0.307 73 G C 0.451 175.355 174.900 0.007 0.000 1.226 73 G CA 0.712 45.818 45.100 0.010 0.000 0.997 73 G HN 0.819 nan 8.290 nan 0.000 0.551 74 N N 1.957 120.665 118.700 0.014 0.000 2.295 74 N HA 0.544 5.283 4.740 -0.002 0.000 0.221 74 N C 0.209 175.719 175.510 -0.000 0.000 1.129 74 N CA 1.232 54.287 53.050 0.008 0.000 0.836 74 N CB -0.080 38.416 38.487 0.015 0.000 1.040 74 N HN 1.025 nan 8.380 nan 0.000 0.494 75 A N 0.102 122.916 122.820 -0.010 0.000 2.350 75 A HA 0.586 4.905 4.320 -0.002 0.000 0.324 75 A C -0.441 177.078 177.584 -0.109 0.000 1.118 75 A CA -0.671 51.344 52.037 -0.037 0.000 0.783 75 A CB 0.730 19.739 19.000 0.014 0.000 1.236 75 A HN 0.272 nan 8.150 nan 0.000 0.457 76 I N 2.313 122.803 120.570 -0.133 0.000 2.352 76 I HA 0.252 4.421 4.170 -0.002 0.000 0.290 76 I C -0.553 175.402 176.117 -0.270 0.000 1.036 76 I CA -0.310 60.873 61.300 -0.196 0.000 1.336 76 I CB 1.364 39.237 38.000 -0.212 0.000 1.407 76 I HN 0.279 nan 8.210 nan 0.000 0.497 77 V N 7.818 127.528 119.914 -0.340 0.000 2.370 77 V HA 0.376 4.496 4.120 -0.002 0.000 0.283 77 V C -0.094 175.827 176.094 -0.290 0.000 1.023 77 V CA -0.538 61.509 62.300 -0.421 0.000 0.857 77 V CB 1.702 33.198 31.823 -0.545 0.000 0.985 77 V HN 0.409 nan 8.190 nan 0.000 0.443 78 V N 4.722 124.509 119.914 -0.211 0.000 2.488 78 V HA 0.781 4.900 4.120 -0.002 0.000 0.293 78 V C 0.817 176.858 176.094 -0.088 0.000 1.027 78 V CA 0.365 62.565 62.300 -0.167 0.000 0.862 78 V CB 0.707 32.410 31.823 -0.200 0.000 1.008 78 V HN 1.183 nan 8.190 nan 0.000 0.428 79 G N 5.144 113.919 108.800 -0.041 0.000 2.622 79 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.307 79 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.307 79 G C 1.033 175.957 174.900 0.040 0.000 1.226 79 G CA 1.141 46.244 45.100 0.004 0.000 0.997 79 G HN 1.406 nan 8.290 nan 0.000 0.551 80 T N -1.534 113.052 114.554 0.054 0.000 3.081 80 T HA 0.311 4.660 4.350 -0.002 0.000 0.250 80 T C 0.435 175.230 174.700 0.159 0.000 1.100 80 T CA 1.120 63.277 62.100 0.095 0.000 1.038 80 T CB 0.182 69.073 68.868 0.037 0.000 0.962 80 T HN 0.415 nan 8.240 nan 0.000 0.516 81 D N 2.505 122.968 120.400 0.105 0.000 2.339 81 D HA 0.170 4.809 4.640 -0.002 0.000 0.256 81 D C -0.299 176.094 176.300 0.155 0.000 1.214 81 D CA 0.056 54.112 54.000 0.094 0.000 0.877 81 D CB 0.257 41.057 40.800 -0.001 0.000 1.111 81 D HN 0.499 nan 8.370 nan 0.000 0.478 82 H N 1.434 120.484 119.070 -0.032 0.000 2.673 82 H HA 0.242 4.796 4.556 -0.002 0.000 0.293 82 H C -0.338 174.977 175.328 -0.021 0.000 1.065 82 H CA -0.543 55.484 56.048 -0.034 0.000 1.236 82 H CB 0.883 30.631 29.762 -0.024 0.000 1.389 82 H HN 0.138 nan 8.280 nan 0.000 0.481 83 S N 3.376 119.090 115.700 0.024 0.000 2.399 83 S HA 0.012 4.481 4.470 -0.002 0.000 0.301 83 S C 0.416 175.022 174.600 0.012 0.000 1.093 83 S CA -0.499 57.713 58.200 0.020 0.000 1.077 83 S CB 0.627 63.807 63.200 -0.032 0.000 0.980 83 S HN 0.633 nan 8.310 nan 0.000 0.494 84 E N 3.687 123.915 120.200 0.046 0.000 2.316 84 E HA 0.238 4.587 4.350 -0.002 0.000 0.275 84 E C -0.144 176.477 176.600 0.036 0.000 1.029 84 E CA -0.466 55.958 56.400 0.039 0.000 0.871 84 E CB 0.585 30.316 29.700 0.052 0.000 1.022 84 E HN 0.311 nan 8.360 nan 0.000 0.418 88 S N 3.068 118.191 115.700 -0.962 0.000 2.540 88 S HA 0.388 4.857 4.470 -0.002 0.000 0.275 88 S C -0.537 173.526 174.600 -0.894 0.000 1.123 88 S CA -0.104 57.693 58.200 -0.673 0.000 0.907 88 S CB 1.100 64.110 63.200 -0.317 0.000 1.081 88 S HN 0.794 nan 8.310 nan 0.000 0.476 89 D N 2.008 122.186 120.400 -0.370 0.000 2.349 89 D HA 0.201 4.840 4.640 -0.002 0.000 0.214 89 D C 1.353 177.594 176.300 -0.098 0.000 1.063 89 D CA 0.755 54.673 54.000 -0.137 0.000 0.847 89 D CB -0.410 40.461 40.800 0.118 0.000 0.933 89 D HN 1.121 nan 8.370 nan 0.000 0.513 90 G N -0.468 108.260 108.800 -0.120 0.000 2.168 90 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.263 90 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.263 90 G C 1.007 175.868 174.900 -0.064 0.000 0.977 90 G CA 0.788 45.820 45.100 -0.114 0.000 0.659 90 G HN 0.456 nan 8.290 nan 0.000 0.533 91 S N -2.261 113.434 115.700 -0.008 0.000 3.265 91 S HA 0.221 4.690 4.470 -0.002 0.000 0.259 91 S C 1.856 176.408 174.600 -0.080 0.000 1.089 91 S CA 1.559 59.716 58.200 -0.072 0.000 0.811 91 S CB 0.338 63.501 63.200 -0.062 0.000 0.858 91 S HN 1.239 nan 8.310 nan 0.000 0.452 92 T N -1.129 113.468 114.554 0.072 0.000 3.010 92 T HA 0.360 4.709 4.350 -0.002 0.000 0.253 92 T C 0.374 175.225 174.700 0.251 0.000 0.939 92 T CA 0.504 62.660 62.100 0.094 0.000 0.910 92 T CB 0.049 68.953 68.868 0.060 0.000 1.226 92 T HN 0.675 nan 8.240 nan 0.000 0.508 93 c N 0.701 119.501 118.600 0.334 0.000 3.307 93 c HA 0.857 5.426 4.570 -0.002 0.000 0.333 93 c C -2.206 172.064 174.090 0.300 0.000 1.291 93 c CA -1.101 55.456 56.329 0.381 0.000 1.273 93 c CB 1.657 44.343 42.510 0.293 0.000 1.580 93 c HN 0.419 nan 8.230 nan 0.000 0.481 94 D N 0.751 121.334 120.400 0.306 0.000 2.819 94 D HA 0.577 5.216 4.640 -0.002 0.000 0.232 94 D C -1.233 175.257 176.300 0.316 0.000 1.160 94 D CA -0.187 53.929 54.000 0.194 0.000 0.858 94 D CB 2.488 43.295 40.800 0.012 0.000 1.610 94 D HN 0.533 nan 8.370 nan 0.000 0.481 95 V N 1.392 121.481 119.914 0.291 0.000 2.409 95 V HA 0.476 4.595 4.120 -0.002 0.000 0.291 95 V C 0.297 176.545 176.094 0.256 0.000 1.020 95 V CA -0.702 61.799 62.300 0.334 0.000 0.848 95 V CB 1.473 33.509 31.823 0.356 0.000 0.990 95 V HN 0.500 nan 8.190 nan 0.000 0.430 96 V N 2.727 122.813 119.914 0.287 0.000 3.102 96 V HA 0.772 4.891 4.120 -0.002 0.000 0.312 96 V C -0.632 175.583 176.094 0.201 0.000 1.135 96 V CA -1.169 61.249 62.300 0.197 0.000 1.022 96 V CB 2.202 34.107 31.823 0.136 0.000 1.056 96 V HN 0.849 nan 8.190 nan 0.000 0.436 97 R N 1.763 122.346 120.500 0.138 0.000 2.437 97 R HA 0.826 5.165 4.340 -0.002 0.000 0.310 97 R C -1.907 174.458 176.300 0.108 0.000 0.955 97 R CA -0.679 55.492 56.100 0.118 0.000 0.851 97 R CB 1.678 32.028 30.300 0.083 0.000 1.161 97 R HN 0.879 nan 8.270 nan 0.000 0.446 98 L N 4.785 126.076 121.223 0.113 0.000 2.505 98 L HA 0.399 4.738 4.340 -0.002 0.000 0.266 98 L C -1.068 175.849 176.870 0.079 0.000 0.954 98 L CA -0.189 54.710 54.840 0.099 0.000 0.852 98 L CB 1.906 44.039 42.059 0.123 0.000 1.282 98 L HN 0.831 nan 8.230 nan 0.000 0.403 99 N N 4.041 122.774 118.700 0.056 0.000 2.721 99 N HA -0.204 4.535 4.740 -0.002 0.000 0.249 99 N C 0.968 176.501 175.510 0.038 0.000 1.072 99 N CA 1.511 54.585 53.050 0.040 0.000 0.710 99 N CB -1.080 37.431 38.487 0.040 0.000 0.993 99 N HN 1.378 nan 8.380 nan 0.000 0.547 100 G N -1.477 107.346 108.800 0.039 0.000 2.155 100 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.257 100 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.257 100 G C -0.107 174.817 174.900 0.039 0.000 0.983 100 G CA 0.707 45.826 45.100 0.032 0.000 0.676 100 G HN 0.487 nan 8.290 nan 0.000 0.528 101 Q N -0.163 119.673 119.800 0.060 0.000 2.235 101 Q HA 0.622 4.961 4.340 -0.002 0.000 0.256 101 Q C 0.190 176.252 176.000 0.103 0.000 0.951 101 Q CA -0.693 55.155 55.803 0.075 0.000 0.890 101 Q CB 1.904 30.693 28.738 0.086 0.000 1.279 101 Q HN 0.280 nan 8.270 nan 0.000 0.444 102 I N 1.706 122.338 120.570 0.105 0.000 2.321 102 I HA 0.320 4.489 4.170 -0.002 0.000 0.291 102 I C 0.124 176.435 176.117 0.323 0.000 0.998 102 I CA -0.289 61.102 61.300 0.152 0.000 1.227 102 I CB 0.957 38.948 38.000 -0.015 0.000 1.368 102 I HN 0.510 nan 8.210 nan 0.000 0.466 103 E N 5.149 125.569 120.200 0.366 0.000 2.222 103 E HA 0.473 4.822 4.350 -0.002 0.000 0.267 103 E C -1.268 175.519 176.600 0.313 0.000 0.884 103 E CA -0.934 55.648 56.400 0.303 0.000 0.764 103 E CB 3.159 33.062 29.700 0.338 0.000 1.169 103 E HN 0.272 nan 8.360 nan 0.000 0.413 104 L N 3.657 124.869 121.223 -0.018 0.000 2.294 104 L HA 0.486 4.825 4.340 -0.002 0.000 0.283 104 L C -1.867 175.002 176.870 -0.002 0.000 1.015 104 L CA -0.394 54.428 54.840 -0.031 0.000 0.831 104 L CB 0.258 42.005 42.059 -0.522 0.000 1.217 104 L HN 0.488 nan 8.230 nan 0.000 0.420 105 W N 6.317 127.717 121.300 0.166 0.000 2.570 105 W HA 0.701 5.359 4.660 -0.003 0.000 0.337 105 W C -0.110 176.599 176.519 0.317 0.000 1.067 105 W CA -0.516 56.976 57.345 0.245 0.000 1.229 105 W CB 1.412 30.996 29.460 0.206 0.000 1.355 105 W HN 0.498 nan 8.180 nan 0.000 0.555 106 I N -0.485 120.391 120.570 0.510 0.000 2.608 106 I HA 0.435 4.604 4.170 -0.002 0.000 0.295 106 I C -0.012 176.178 176.117 0.121 0.000 1.049 106 I CA -1.195 60.276 61.300 0.285 0.000 1.063 106 I CB 1.998 39.995 38.000 -0.006 0.000 1.248 106 I HN 0.416 nan 8.210 nan 0.000 0.424 107 H N 3.919 122.825 119.070 -0.274 0.000 2.771 107 H HA 0.087 4.641 4.556 -0.002 0.000 0.364 107 H C 0.929 176.084 175.328 -0.288 0.000 1.133 107 H CA 0.833 56.457 56.048 -0.706 0.000 1.423 107 H CB 1.656 31.012 29.762 -0.677 0.000 1.425 107 H HN 0.924 nan 8.280 nan 0.000 0.606 108 S N 1.726 116.894 115.700 -0.887 0.000 2.440 108 S HA -0.211 4.258 4.470 -0.002 0.000 0.238 108 S C 2.061 176.529 174.600 -0.219 0.000 1.010 108 S CA 1.123 59.106 58.200 -0.362 0.000 0.972 108 S CB -0.363 62.630 63.200 -0.345 0.000 0.774 108 S HN 0.652 nan 8.310 nan 0.000 0.501 109 S N 1.391 117.015 115.700 -0.126 0.000 2.522 109 S HA 0.370 4.839 4.470 -0.002 0.000 0.227 109 S C 1.514 176.106 174.600 -0.012 0.000 0.986 109 S CA 0.245 58.472 58.200 0.045 0.000 0.929 109 S CB -0.293 63.033 63.200 0.212 0.000 0.769 109 S HN 0.695 nan 8.310 nan 0.000 0.529 110 A N 1.569 124.353 122.820 -0.060 0.000 2.348 110 A HA 0.296 4.615 4.320 -0.002 0.000 0.224 110 A C 1.974 179.433 177.584 -0.209 0.000 1.227 110 A CA 0.521 52.496 52.037 -0.102 0.000 0.885 110 A CB -0.750 18.206 19.000 -0.073 0.000 0.933 110 A HN 0.632 nan 8.150 nan 0.000 0.506 111 T N -3.285 111.115 114.554 -0.258 0.000 3.072 111 T HA 0.006 4.355 4.350 -0.002 0.000 0.266 111 T C 1.271 175.847 174.700 -0.207 0.000 1.127 111 T CA 1.509 63.367 62.100 -0.402 0.000 1.107 111 T CB -0.167 68.386 68.868 -0.524 0.000 0.910 111 T HN 0.144 nan 8.240 nan 0.000 0.513 112 S N 2.714 118.335 115.700 -0.131 0.000 2.582 112 S HA 0.191 4.660 4.470 -0.002 0.000 0.234 112 S C 0.741 175.292 174.600 -0.082 0.000 0.961 112 S CA -0.627 57.526 58.200 -0.079 0.000 0.953 112 S CB -0.278 62.892 63.200 -0.050 0.000 0.800 112 S HN 0.856 nan 8.310 nan 0.000 0.471 113 N N -0.616 118.012 118.700 -0.119 0.000 2.595 113 N HA 0.058 4.797 4.740 -0.002 0.000 0.291 113 N C 0.028 175.453 175.510 -0.141 0.000 1.706 113 N CA -0.150 52.841 53.050 -0.098 0.000 0.867 113 N CB 0.147 38.594 38.487 -0.067 0.000 1.414 113 N HN -0.152 nan 8.380 nan 0.000 0.492 114 T N -0.053 114.375 114.554 -0.211 0.000 2.977 114 T HA -0.024 4.325 4.350 -0.002 0.000 0.271 114 T C 1.655 176.265 174.700 -0.151 0.000 1.105 114 T CA 1.686 63.565 62.100 -0.369 0.000 1.116 114 T CB -0.111 68.467 68.868 -0.483 0.000 0.878 114 T HN 0.613 nan 8.240 nan 0.000 0.509 115 G N 0.451 109.219 108.800 -0.052 0.000 3.088 115 G HA2 0.082 4.041 3.960 -0.002 0.000 0.217 115 G HA3 0.082 4.041 3.960 -0.002 0.000 0.217 115 G C 0.522 175.432 174.900 0.016 0.000 1.159 115 G CA -0.312 44.799 45.100 0.018 0.000 0.760 115 G HN 0.421 nan 8.290 nan 0.000 0.550 116 N N 0.101 118.796 118.700 -0.008 0.000 2.610 116 N HA 0.339 5.078 4.740 -0.002 0.000 0.307 116 N C -0.376 175.136 175.510 0.003 0.000 1.813 116 N CA -0.293 52.758 53.050 0.001 0.000 0.901 116 N CB 1.124 39.607 38.487 -0.007 0.000 1.354 116 N HN 0.085 nan 8.380 nan 0.000 0.491 117 L N 0.072 121.307 121.223 0.019 0.000 2.439 117 L HA 0.262 4.601 4.340 -0.002 0.000 0.261 117 L C 0.973 177.876 176.870 0.054 0.000 1.153 117 L CA -0.798 54.064 54.840 0.038 0.000 0.808 117 L CB 0.364 42.465 42.059 0.070 0.000 1.126 117 L HN 0.322 nan 8.230 nan 0.000 0.460 118 N N 0.942 119.684 118.700 0.071 0.000 2.223 118 N HA -0.140 4.600 4.740 -0.002 0.000 0.271 118 N C 1.136 176.671 175.510 0.041 0.000 1.315 118 N CA 0.692 53.785 53.050 0.071 0.000 0.835 118 N CB 0.844 39.413 38.487 0.136 0.000 1.066 118 N HN 0.726 nan 8.380 nan 0.000 0.486 119 S N 2.603 118.308 115.700 0.007 0.000 2.400 119 S HA -0.161 4.308 4.470 -0.002 0.000 0.232 119 S C 2.079 176.629 174.600 -0.084 0.000 1.025 119 S CA 1.041 59.231 58.200 -0.017 0.000 0.993 119 S CB -0.520 62.669 63.200 -0.018 0.000 0.808 119 S HN 0.695 nan 8.310 nan 0.000 0.478 120 c N 0.871 119.357 118.600 -0.191 0.000 2.435 120 c HA 0.028 4.597 4.570 -0.002 0.000 0.279 120 c C 3.032 176.853 174.090 -0.448 0.000 1.321 120 c CA 0.226 56.248 56.329 -0.512 0.000 1.752 120 c CB -1.847 40.021 42.510 -1.071 0.000 1.959 120 c HN 0.750 nan 8.230 nan 0.000 0.500 121 c N 1.113 119.650 118.600 -0.105 0.000 2.476 121 c HA -0.078 4.491 4.570 -0.002 0.000 0.278 121 c C 3.083 177.265 174.090 0.154 0.000 1.274 121 c CA 1.930 58.352 56.329 0.156 0.000 1.713 121 c CB -1.505 41.163 42.510 0.264 0.000 2.039 121 c HN 0.799 nan 8.230 nan 0.000 0.484 122 T N -0.612 114.012 114.554 0.117 0.000 2.821 122 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 122 T C 1.167 175.953 174.700 0.142 0.000 1.046 122 T CA 1.942 64.134 62.100 0.153 0.000 1.139 122 T CB -0.496 68.445 68.868 0.122 0.000 0.871 122 T HN 0.365 nan 8.240 nan 0.000 0.454 123 D N 1.437 121.870 120.400 0.055 0.000 2.104 123 D HA -0.048 4.591 4.640 -0.002 0.000 0.194 123 D C 2.123 178.449 176.300 0.043 0.000 0.994 123 D CA 1.242 55.258 54.000 0.027 0.000 0.830 123 D CB -0.319 40.463 40.800 -0.030 0.000 0.959 123 D HN 0.355 nan 8.370 nan 0.000 0.452 124 K N 0.156 120.585 120.400 0.048 0.000 2.057 124 K HA -0.096 4.224 4.320 -0.002 0.000 0.206 124 K C 1.918 178.597 176.600 0.131 0.000 1.050 124 K CA 0.642 56.979 56.287 0.084 0.000 0.935 124 K CB -0.754 31.824 32.500 0.130 0.000 0.715 124 K HN 0.095 nan 8.250 nan 0.000 0.439 125 F N 1.444 121.426 119.950 0.053 0.000 2.102 125 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 125 F C 1.596 177.407 175.800 0.018 0.000 1.105 125 F CA 1.758 59.785 58.000 0.045 0.000 1.239 125 F CB -0.365 38.661 39.000 0.044 0.000 0.991 125 F HN 0.139 nan 8.300 nan 0.000 0.474 126 N N 0.334 119.065 118.700 0.051 0.000 2.188 126 N HA -0.157 4.582 4.740 -0.002 0.000 0.184 126 N C 1.778 177.224 175.510 -0.108 0.000 1.018 126 N CA 1.413 54.431 53.050 -0.053 0.000 0.858 126 N CB -0.493 38.025 38.487 0.051 0.000 0.989 126 N HN 0.517 nan 8.380 nan 0.000 0.426 127 Q N 0.533 120.298 119.800 -0.059 0.000 2.046 127 Q HA -0.037 4.302 4.340 -0.002 0.000 0.200 127 Q C 1.520 177.468 176.000 -0.087 0.000 0.975 127 Q CA 0.933 56.703 55.803 -0.055 0.000 0.836 127 Q CB 0.063 28.788 28.738 -0.021 0.000 0.896 127 Q HN 0.273 nan 8.270 nan 0.000 0.428 128 E N 0.833 120.969 120.200 -0.107 0.000 2.216 128 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 128 E C 1.696 178.192 176.600 -0.173 0.000 0.988 128 E CA 0.925 57.263 56.400 -0.104 0.000 0.834 128 E CB -0.000 29.670 29.700 -0.050 0.000 0.772 128 E HN 0.454 nan 8.360 nan 0.000 0.479 129 K N 0.403 120.611 120.400 -0.320 0.000 2.365 129 K HA 0.021 4.340 4.320 -0.002 0.000 0.199 129 K C 1.306 177.793 176.600 -0.188 0.000 1.045 129 K CA 0.941 57.027 56.287 -0.335 0.000 0.962 129 K CB -0.017 32.118 32.500 -0.609 0.000 0.759 129 K HN 0.019 nan 8.250 nan 0.000 0.469 130 G N 1.380 110.093 108.800 -0.146 0.000 2.583 130 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.292 130 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.292 130 G C 0.666 175.517 174.900 -0.082 0.000 1.203 130 G CA 0.926 45.972 45.100 -0.089 0.000 0.987 130 G HN 0.599 nan 8.290 nan 0.000 0.554 131 S N 0.350 116.014 115.700 -0.059 0.000 2.634 131 S HA 0.370 4.839 4.470 -0.002 0.000 0.221 131 S C 0.878 175.449 174.600 -0.048 0.000 0.952 131 S CA 0.404 58.576 58.200 -0.048 0.000 0.930 131 S CB 0.209 63.390 63.200 -0.033 0.000 0.780 131 S HN 0.694 nan 8.310 nan 0.000 0.498 132 R N 2.486 122.951 120.500 -0.059 0.000 2.389 132 R HA 0.348 4.687 4.340 -0.002 0.000 0.295 132 R C -2.747 173.519 176.300 -0.055 0.000 1.075 132 R CA -1.737 54.338 56.100 -0.043 0.000 1.005 132 R CB -0.073 30.205 30.300 -0.037 0.000 0.987 132 R HN 0.186 nan 8.270 nan 0.000 0.452 133 P HA -0.080 nan 4.420 nan 0.000 0.266 133 P C -0.634 176.575 177.300 -0.153 0.000 1.195 133 P CA 0.101 63.132 63.100 -0.115 0.000 0.768 133 P CB 0.511 32.124 31.700 -0.145 0.000 0.838 134 E N 2.672 122.781 120.200 -0.152 0.000 2.283 134 E HA 0.306 4.655 4.350 -0.002 0.000 0.267 134 E C -0.612 175.793 176.600 -0.324 0.000 1.045 134 E CA -0.698 55.662 56.400 -0.068 0.000 0.884 134 E CB 0.784 30.542 29.700 0.097 0.000 1.106 134 E HN 0.494 nan 8.360 nan 0.000 0.408 135 H N 0.442 119.518 119.070 0.009 0.000 2.679 135 H HA 0.325 4.880 4.556 -0.001 0.000 0.360 135 H C -1.004 174.276 175.328 -0.080 0.000 1.105 135 H CA -0.919 55.114 56.048 -0.024 0.000 1.196 135 H CB 2.052 31.808 29.762 -0.011 0.000 1.636 135 H HN 0.268 nan 8.280 nan 0.000 0.531 136 V N 3.650 123.583 119.914 0.031 0.000 2.370 136 V HA 0.063 4.182 4.120 -0.002 0.000 0.279 136 V C 0.917 177.041 176.094 0.049 0.000 1.029 136 V CA -0.270 62.022 62.300 -0.014 0.000 0.870 136 V CB 1.454 33.288 31.823 0.018 0.000 0.984 136 V HN 0.621 nan 8.190 nan 0.000 0.451 137 V N 3.918 123.869 119.914 0.062 0.000 3.212 137 V HA 0.107 4.226 4.120 -0.002 0.000 0.244 137 V C 0.406 176.566 176.094 0.111 0.000 1.151 137 V CA 0.236 62.574 62.300 0.064 0.000 1.119 137 V CB -0.102 31.729 31.823 0.012 0.000 0.838 137 V HN 0.757 nan 8.190 nan 0.000 0.470 138 Y N 4.098 124.444 120.300 0.078 0.000 2.309 138 Y HA 0.534 5.083 4.550 -0.002 0.000 0.327 138 Y C 0.525 176.418 175.900 -0.012 0.000 1.172 138 Y CA -0.959 57.153 58.100 0.020 0.000 1.280 138 Y CB 0.444 38.905 38.460 0.001 0.000 1.234 138 Y HN 0.304 nan 8.280 nan 0.000 0.512 139 R N 1.851 121.698 120.500 -1.089 0.000 2.771 139 R HA 0.424 4.763 4.340 -0.002 0.000 0.274 139 R C 0.395 176.001 176.300 -1.157 0.000 0.987 139 R CA -0.196 55.411 56.100 -0.821 0.000 0.908 139 R CB 1.307 31.385 30.300 -0.370 0.000 1.213 139 R HN 0.649 nan 8.270 nan 0.000 0.468 140 S N -0.140 115.211 115.700 -0.583 0.000 2.442 140 S HA -0.186 4.283 4.470 -0.002 0.000 0.236 140 S C 1.428 175.872 174.600 -0.261 0.000 1.007 140 S CA 1.471 59.474 58.200 -0.328 0.000 0.965 140 S CB -0.637 62.488 63.200 -0.125 0.000 0.773 140 S HN 0.824 nan 8.310 nan 0.000 0.504 141 T N -1.062 113.337 114.554 -0.258 0.000 3.148 141 T HA 0.230 4.579 4.350 -0.002 0.000 0.253 141 T C 0.844 175.451 174.700 -0.155 0.000 1.134 141 T CA -0.202 61.801 62.100 -0.161 0.000 1.051 141 T CB -1.341 67.454 68.868 -0.121 0.000 0.959 141 T HN 0.393 nan 8.240 nan 0.000 0.525 142 c N 3.563 122.012 118.600 -0.252 0.000 2.634 142 c HA 0.254 4.823 4.570 -0.002 0.000 0.417 142 c C -1.448 172.631 174.090 -0.017 0.000 1.334 142 c CA -1.204 55.047 56.329 -0.130 0.000 1.829 142 c CB -0.161 42.243 42.510 -0.176 0.000 2.665 142 c HN 0.421 nan 8.230 nan 0.000 0.614 143 P HA 0.094 nan 4.420 nan 0.000 0.271 143 P C 0.053 177.411 177.300 0.095 0.000 1.233 143 P CA -0.069 63.051 63.100 0.034 0.000 0.789 143 P CB 0.434 32.138 31.700 0.006 0.000 0.951 147 Q N 0.000 119.770 119.800 -0.050 0.000 2.315 147 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 147 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 147 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481