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 1ww7_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.112 62.100 0.020 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 T N 2.245 116.814 114.554 0.024 0.000 3.078 3 T HA 0.663 5.013 4.350 -0.000 0.000 0.328 3 T C -0.873 173.846 174.700 0.031 0.000 0.987 3 T CA -0.436 61.678 62.100 0.025 0.000 1.049 3 T CB 1.590 70.469 68.868 0.019 0.000 1.011 3 T HN 0.274 nan 8.240 nan 0.000 0.463 4 S N 1.888 117.611 115.700 0.039 0.000 2.730 4 S HA 0.935 5.405 4.470 -0.000 0.000 0.284 4 S C -0.029 174.598 174.600 0.045 0.000 1.153 4 S CA -0.867 57.365 58.200 0.053 0.000 0.995 4 S CB 1.422 64.666 63.200 0.075 0.000 1.058 4 S HN 0.944 nan 8.310 nan 0.000 0.552 5 A N 0.631 123.480 122.820 0.049 0.000 2.475 5 A HA 0.751 5.071 4.320 -0.000 0.000 0.301 5 A C -1.379 176.199 177.584 -0.011 0.000 1.059 5 A CA -0.601 51.445 52.037 0.016 0.000 0.710 5 A CB 1.227 20.229 19.000 0.004 0.000 1.288 5 A HN 0.546 nan 8.150 nan 0.000 0.408 6 V N 2.740 122.613 119.914 -0.067 0.000 2.495 6 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 6 V C -0.506 175.463 176.094 -0.208 0.000 1.031 6 V CA -0.789 61.400 62.300 -0.186 0.000 0.871 6 V CB 1.755 33.482 31.823 -0.161 0.000 0.988 6 V HN 0.882 nan 8.190 nan 0.000 0.432 7 N N 4.014 122.546 118.700 -0.279 0.000 2.249 7 N HA 0.651 5.391 4.740 -0.000 0.000 0.296 7 N C -1.363 173.849 175.510 -0.495 0.000 1.051 7 N CA -0.418 52.414 53.050 -0.363 0.000 0.815 7 N CB 2.960 41.280 38.487 -0.278 0.000 1.487 7 N HN 0.489 nan 8.380 nan 0.000 0.475 8 I N 2.214 122.414 120.570 -0.617 0.000 2.433 8 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 8 I C -1.188 174.548 176.117 -0.636 0.000 1.001 8 I CA -0.647 60.369 61.300 -0.474 0.000 1.119 8 I CB 1.112 38.945 38.000 -0.278 0.000 1.289 8 I HN 0.366 nan 8.210 nan 0.000 0.438 9 Y N 3.710 123.972 120.300 -0.063 0.000 2.477 9 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 9 Y C -0.206 175.692 175.900 -0.002 0.000 0.981 9 Y CA -1.047 57.035 58.100 -0.030 0.000 1.033 9 Y CB 1.649 40.092 38.460 -0.028 0.000 1.245 9 Y HN 0.406 nan 8.280 nan 0.000 0.455 10 N N 3.287 122.090 118.700 0.172 0.000 2.446 10 N HA 0.470 5.210 4.740 -0.000 0.000 0.265 10 N C -1.308 174.295 175.510 0.154 0.000 0.975 10 N CA -0.304 52.823 53.050 0.128 0.000 0.928 10 N CB 1.522 40.057 38.487 0.080 0.000 1.160 10 N HN 0.581 nan 8.380 nan 0.000 0.495 11 I N 1.340 122.017 120.570 0.178 0.000 2.355 11 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 11 I C 0.456 176.742 176.117 0.282 0.000 0.999 11 I CA -0.471 60.960 61.300 0.219 0.000 1.163 11 I CB 1.220 39.377 38.000 0.263 0.000 1.316 11 I HN 0.140 nan 8.210 nan 0.000 0.454 12 S N 4.093 119.917 115.700 0.207 0.000 2.601 12 S HA 0.502 4.972 4.470 -0.000 0.000 0.271 12 S C 0.468 175.139 174.600 0.119 0.000 1.305 12 S CA -0.727 57.578 58.200 0.175 0.000 1.022 12 S CB 1.405 64.658 63.200 0.088 0.000 0.940 12 S HN 0.730 nan 8.310 nan 0.000 0.525 13 A N 1.172 123.963 122.820 -0.048 0.000 2.524 13 A HA 0.487 4.807 4.320 -0.000 0.000 0.250 13 A C 1.445 178.870 177.584 -0.265 0.000 1.078 13 A CA 0.347 52.075 52.037 -0.516 0.000 0.761 13 A CB -1.106 17.601 19.000 -0.488 0.000 1.012 13 A HN 1.727 nan 8.150 nan 0.000 0.500 14 G N 0.569 109.208 108.800 -0.268 0.000 2.176 14 G HA2 0.206 4.166 3.960 -0.000 0.000 0.232 14 G HA3 0.206 4.166 3.960 -0.000 0.000 0.232 14 G C 0.416 175.299 174.900 -0.028 0.000 0.986 14 G CA 0.397 45.431 45.100 -0.110 0.000 0.643 14 G HN 2.151 nan 8.290 nan 0.000 0.522 15 A N -0.394 122.428 122.820 0.004 0.000 2.299 15 A HA 0.929 5.249 4.320 -0.000 0.000 0.332 15 A C 0.209 177.835 177.584 0.071 0.000 1.131 15 A CA 0.418 52.482 52.037 0.043 0.000 0.844 15 A CB 1.509 20.543 19.000 0.055 0.000 1.251 15 A HN 0.989 nan 8.150 nan 0.000 0.486 16 S N -0.775 114.955 115.700 0.050 0.000 2.532 16 S HA 0.673 5.143 4.470 -0.000 0.000 0.301 16 S C -0.906 173.704 174.600 0.017 0.000 1.083 16 S CA -0.477 57.745 58.200 0.037 0.000 1.025 16 S CB 1.661 64.870 63.200 0.015 0.000 1.056 16 S HN 0.652 nan 8.310 nan 0.000 0.494 17 V N 2.412 122.316 119.914 -0.016 0.000 2.709 17 V HA 0.388 4.508 4.120 -0.000 0.000 0.308 17 V C -0.995 175.023 176.094 -0.128 0.000 1.062 17 V CA -0.934 61.328 62.300 -0.064 0.000 0.901 17 V CB 2.170 33.932 31.823 -0.102 0.000 1.003 17 V HN 0.809 nan 8.190 nan 0.000 0.425 18 D N 4.303 124.644 120.400 -0.098 0.000 2.249 18 D HA 0.406 5.046 4.640 -0.000 0.000 0.246 18 D C -0.164 176.049 176.300 -0.145 0.000 1.114 18 D CA -0.134 53.808 54.000 -0.096 0.000 0.854 18 D CB 2.035 42.813 40.800 -0.037 0.000 1.132 18 D HN 0.315 nan 8.370 nan 0.000 0.461 19 L N 1.666 122.784 121.223 -0.176 0.000 2.416 19 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 19 L C 1.622 178.518 176.870 0.044 0.000 1.161 19 L CA -0.447 54.298 54.840 -0.158 0.000 0.845 19 L CB 0.931 42.904 42.059 -0.143 0.000 1.119 19 L HN 0.455 nan 8.230 nan 0.000 0.464 20 A N 3.209 126.151 122.820 0.203 0.000 2.014 20 A HA 0.250 4.570 4.320 -0.000 0.000 0.218 20 A C 1.017 178.655 177.584 0.090 0.000 1.163 20 A CA 1.212 53.333 52.037 0.140 0.000 0.652 20 A CB -0.078 19.008 19.000 0.144 0.000 0.808 20 A HN 0.734 nan 8.150 nan 0.000 0.449 21 A N 0.704 123.587 122.820 0.105 0.000 2.357 21 A HA 0.635 4.954 4.320 -0.000 0.000 0.295 21 A C -2.899 174.715 177.584 0.051 0.000 1.121 21 A CA -1.748 50.327 52.037 0.064 0.000 0.742 21 A CB 0.882 19.915 19.000 0.055 0.000 1.181 21 A HN 0.156 nan 8.150 nan 0.000 0.454 22 P HA 0.213 nan 4.420 nan 0.000 0.271 22 P C -0.391 176.931 177.300 0.038 0.000 1.218 22 P CA 0.072 63.189 63.100 0.028 0.000 0.780 22 P CB 1.065 32.781 31.700 0.027 0.000 0.901 23 V N 3.537 123.474 119.914 0.040 0.000 2.383 23 V HA 0.351 4.470 4.120 -0.000 0.000 0.275 23 V C 1.122 177.261 176.094 0.075 0.000 1.036 23 V CA 0.221 62.555 62.300 0.056 0.000 0.889 23 V CB 0.757 32.611 31.823 0.053 0.000 0.985 23 V HN 0.892 nan 8.190 nan 0.000 0.459 24 T N 0.722 115.319 114.554 0.071 0.000 2.645 24 T HA 0.365 4.714 4.350 -0.000 0.000 0.273 24 T C 0.087 174.825 174.700 0.064 0.000 0.960 24 T CA -0.667 61.472 62.100 0.066 0.000 1.051 24 T CB 1.286 70.184 68.868 0.050 0.000 1.366 24 T HN 0.395 nan 8.240 nan 0.000 0.536 25 T N 1.146 115.729 114.554 0.048 0.000 2.866 25 T HA 0.412 4.762 4.350 -0.000 0.000 0.293 25 T C 1.545 176.288 174.700 0.073 0.000 1.005 25 T CA 1.263 63.393 62.100 0.050 0.000 1.162 25 T CB -0.362 68.530 68.868 0.039 0.000 0.968 25 T HN 1.610 nan 8.240 nan 0.000 0.530 26 G N 3.473 112.332 108.800 0.098 0.000 2.234 26 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 26 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 26 G C -0.036 174.935 174.900 0.120 0.000 0.997 26 G CA -0.172 45.002 45.100 0.123 0.000 0.623 26 G HN 0.666 nan 8.290 nan 0.000 0.514 27 D N 0.237 120.695 120.400 0.096 0.000 2.411 27 D HA 0.689 5.329 4.640 -0.000 0.000 0.251 27 D C 0.707 177.043 176.300 0.059 0.000 1.201 27 D CA 0.185 54.239 54.000 0.090 0.000 0.996 27 D CB 1.250 42.098 40.800 0.080 0.000 1.101 27 D HN 0.365 nan 8.370 nan 0.000 0.504 28 I N 0.232 120.829 120.570 0.045 0.000 2.619 28 I HA 0.283 4.452 4.170 -0.000 0.000 0.292 28 I C -0.852 175.245 176.117 -0.032 0.000 1.100 28 I CA -1.044 60.211 61.300 -0.076 0.000 1.043 28 I CB 2.552 40.457 38.000 -0.157 0.000 1.239 28 I HN -0.041 nan 8.210 nan 0.000 0.420 29 V N 4.851 124.674 119.914 -0.152 0.000 2.588 29 V HA 0.677 4.797 4.120 -0.000 0.000 0.304 29 V C -0.743 175.160 176.094 -0.318 0.000 1.042 29 V CA 0.191 62.358 62.300 -0.223 0.000 0.877 29 V CB 2.250 33.911 31.823 -0.269 0.000 0.996 29 V HN 0.831 nan 8.190 nan 0.000 0.425 30 T N 7.400 121.735 114.554 -0.365 0.000 2.848 30 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 30 T C -1.030 173.320 174.700 -0.583 0.000 0.995 30 T CA -0.007 61.846 62.100 -0.411 0.000 0.970 30 T CB 1.052 69.728 68.868 -0.320 0.000 0.976 30 T HN 0.437 nan 8.240 nan 0.000 0.441 31 F N 2.436 122.150 119.950 -0.393 0.000 2.420 31 F HA 0.638 5.165 4.527 -0.000 0.000 0.342 31 F C -0.293 175.177 175.800 -0.551 0.000 1.113 31 F CA -1.026 56.765 58.000 -0.349 0.000 1.059 31 F CB 0.929 39.735 39.000 -0.323 0.000 1.128 31 F HN 0.448 nan 8.300 nan 0.000 0.475 32 F N 1.500 121.423 119.950 -0.045 0.000 2.444 32 F HA 0.458 4.985 4.527 -0.000 0.000 0.342 32 F C 0.197 175.894 175.800 -0.171 0.000 1.121 32 F CA -0.675 57.268 58.000 -0.096 0.000 0.997 32 F CB 2.000 40.965 39.000 -0.058 0.000 1.130 32 F HN 0.302 nan 8.300 nan 0.000 0.454 33 S N 0.919 116.569 115.700 -0.083 0.000 2.473 33 S HA 0.355 4.825 4.470 -0.000 0.000 0.307 33 S C 0.437 175.041 174.600 0.006 0.000 1.094 33 S CA -0.559 57.558 58.200 -0.137 0.000 1.070 33 S CB 0.989 63.965 63.200 -0.374 0.000 1.019 33 S HN 0.665 nan 8.310 nan 0.000 0.480 34 S N 2.977 118.695 115.700 0.031 0.000 2.660 34 S HA 0.616 5.086 4.470 -0.000 0.000 0.227 34 S C 0.338 174.962 174.600 0.040 0.000 0.948 34 S CA -0.056 58.168 58.200 0.040 0.000 0.948 34 S CB -0.222 62.998 63.200 0.033 0.000 0.779 34 S HN 1.055 nan 8.310 nan 0.000 0.487 35 A N 0.439 123.289 122.820 0.050 0.000 2.612 35 A HA 0.765 5.085 4.320 -0.000 0.000 0.293 35 A C -1.877 175.737 177.584 0.050 0.000 1.075 35 A CA -0.769 51.294 52.037 0.043 0.000 0.680 35 A CB 1.285 20.311 19.000 0.043 0.000 1.279 35 A HN 0.579 nan 8.150 nan 0.000 0.411 36 L N 1.204 122.422 121.223 -0.009 0.000 2.518 36 L HA 0.488 4.828 4.340 -0.000 0.000 0.262 36 L C -1.391 175.399 176.870 -0.133 0.000 0.982 36 L CA -0.180 54.604 54.840 -0.093 0.000 0.873 36 L CB 1.083 43.074 42.059 -0.113 0.000 1.198 36 L HN 0.660 nan 8.230 nan 0.000 0.427 37 N N 5.956 124.551 118.700 -0.176 0.000 2.955 37 N HA 0.346 5.086 4.740 -0.000 0.000 0.242 37 N C 0.408 175.800 175.510 -0.198 0.000 1.123 37 N CA -0.255 52.704 53.050 -0.151 0.000 0.949 37 N CB 0.846 39.263 38.487 -0.116 0.000 1.214 37 N HN 0.577 nan 8.380 nan 0.000 0.504 38 L N 0.412 121.526 121.223 -0.182 0.000 2.616 38 L HA 0.065 4.405 4.340 -0.000 0.000 0.229 38 L C 1.981 178.792 176.870 -0.098 0.000 1.110 38 L CA 0.029 54.768 54.840 -0.167 0.000 0.884 38 L CB -0.010 41.946 42.059 -0.172 0.000 1.115 38 L HN 0.475 nan 8.230 nan 0.000 0.481 39 S N 0.928 116.579 115.700 -0.080 0.000 2.428 39 S HA -0.312 4.158 4.470 -0.000 0.000 0.240 39 S C 2.128 176.700 174.600 -0.046 0.000 1.036 39 S CA 1.242 59.410 58.200 -0.052 0.000 1.009 39 S CB -0.470 62.704 63.200 -0.045 0.000 0.803 39 S HN 0.428 nan 8.310 nan 0.000 0.486 40 A N 1.983 124.769 122.820 -0.056 0.000 1.933 40 A HA 0.422 4.742 4.320 -0.000 0.000 0.218 40 A C 1.621 179.183 177.584 -0.037 0.000 1.175 40 A CA 1.150 53.159 52.037 -0.046 0.000 0.628 40 A CB -1.477 17.490 19.000 -0.054 0.000 0.814 40 A HN 1.840 nan 8.150 nan 0.000 0.444 41 G N -2.430 106.346 108.800 -0.041 0.000 2.795 41 G HA2 0.346 4.306 3.960 -0.000 0.000 0.664 41 G HA3 0.346 4.306 3.960 -0.000 0.000 0.664 41 G C 0.085 174.973 174.900 -0.020 0.000 1.381 41 G CA -0.378 44.706 45.100 -0.026 0.000 0.853 41 G HN 1.739 nan 8.290 nan 0.000 0.545 42 A N -0.219 122.597 122.820 -0.008 0.000 2.511 42 A HA 0.673 4.993 4.320 -0.000 0.000 0.242 42 A C 2.033 179.613 177.584 -0.007 0.000 1.069 42 A CA 2.218 54.253 52.037 -0.003 0.000 0.763 42 A CB -0.023 18.981 19.000 0.007 0.000 1.001 42 A HN 2.983 nan 8.150 nan 0.000 0.498 43 G N 0.830 109.625 108.800 -0.009 0.000 2.195 43 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.246 43 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.246 43 G C 0.631 175.522 174.900 -0.016 0.000 0.984 43 G CA 0.583 45.677 45.100 -0.011 0.000 0.633 43 G HN 1.598 nan 8.290 nan 0.000 0.525 44 S N 1.761 117.448 115.700 -0.020 0.000 2.584 44 S HA 0.593 5.063 4.470 -0.000 0.000 0.273 44 S C -1.869 172.714 174.600 -0.028 0.000 1.311 44 S CA -0.704 57.481 58.200 -0.025 0.000 1.034 44 S CB 1.361 64.541 63.200 -0.032 0.000 0.939 44 S HN 0.187 nan 8.310 nan 0.000 0.513 45 P HA 0.210 nan 4.420 nan 0.000 0.220 45 P C -1.248 176.032 177.300 -0.034 0.000 1.806 45 P CA -0.250 62.833 63.100 -0.028 0.000 0.976 45 P CB -0.592 31.095 31.700 -0.023 0.000 1.952 46 N N 2.290 120.965 118.700 -0.042 0.000 2.399 46 N HA 0.218 4.958 4.740 -0.000 0.000 0.284 46 N C -0.993 174.486 175.510 -0.051 0.000 1.025 46 N CA -0.308 52.710 53.050 -0.053 0.000 0.885 46 N CB 1.642 40.085 38.487 -0.073 0.000 1.339 46 N HN 0.141 nan 8.380 nan 0.000 0.487 47 N N 0.962 119.636 118.700 -0.044 0.000 2.346 47 N HA 0.423 5.163 4.740 -0.000 0.000 0.289 47 N C -1.555 173.944 175.510 -0.018 0.000 1.027 47 N CA -0.034 52.997 53.050 -0.031 0.000 0.864 47 N CB 1.602 40.072 38.487 -0.028 0.000 1.370 47 N HN 0.269 nan 8.380 nan 0.000 0.481 48 T N 1.324 115.887 114.554 0.016 0.000 2.886 48 T HA 0.831 5.181 4.350 -0.000 0.000 0.292 48 T C -0.953 173.845 174.700 0.163 0.000 1.012 48 T CA -0.521 61.621 62.100 0.070 0.000 0.982 48 T CB 1.482 70.321 68.868 -0.050 0.000 1.018 48 T HN 0.600 nan 8.240 nan 0.000 0.451 49 A N 2.593 125.520 122.820 0.178 0.000 2.435 49 A HA 0.878 5.198 4.320 -0.000 0.000 0.304 49 A C -1.779 175.914 177.584 0.181 0.000 1.064 49 A CA -0.599 51.501 52.037 0.106 0.000 0.727 49 A CB 1.071 20.135 19.000 0.107 0.000 1.284 49 A HN 0.597 nan 8.150 nan 0.000 0.415 50 L N 1.932 123.171 121.223 0.026 0.000 2.381 50 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 50 L C -0.619 176.230 176.870 -0.035 0.000 0.988 50 L CA -0.161 54.625 54.840 -0.090 0.000 0.824 50 L CB 1.766 43.575 42.059 -0.416 0.000 1.263 50 L HN 0.847 nan 8.230 nan 0.000 0.410 51 N N 3.273 122.025 118.700 0.087 0.000 2.240 51 N HA 0.770 5.510 4.740 -0.000 0.000 0.302 51 N C -1.539 174.038 175.510 0.111 0.000 1.106 51 N CA -0.588 52.566 53.050 0.175 0.000 0.778 51 N CB 2.129 40.825 38.487 0.347 0.000 1.431 51 N HN 0.222 nan 8.380 nan 0.000 0.479 52 L N 2.078 123.345 121.223 0.073 0.000 2.319 52 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 52 L C -1.265 175.601 176.870 -0.007 0.000 1.005 52 L CA -0.351 54.505 54.840 0.027 0.000 0.828 52 L CB 1.030 43.067 42.059 -0.036 0.000 1.227 52 L HN 0.415 nan 8.230 nan 0.000 0.415 53 L N 1.623 122.808 121.223 -0.065 0.000 2.330 53 L HA 0.742 5.082 4.340 -0.000 0.000 0.271 53 L C 0.554 177.393 176.870 -0.052 0.000 1.013 53 L CA -0.239 54.522 54.840 -0.132 0.000 0.816 53 L CB 2.067 43.961 42.059 -0.275 0.000 1.287 53 L HN 0.650 nan 8.230 nan 0.000 0.435 54 S N -0.697 114.981 115.700 -0.037 0.000 2.713 54 S HA 0.245 4.715 4.470 -0.000 0.000 0.277 54 S C 0.916 175.503 174.600 -0.021 0.000 1.168 54 S CA -0.108 58.092 58.200 -0.000 0.000 0.994 54 S CB 0.726 63.943 63.200 0.029 0.000 1.054 54 S HN 0.764 nan 8.310 nan 0.000 0.555 55 E N 0.686 120.884 120.200 -0.005 0.000 2.204 55 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 55 E C 1.080 177.671 176.600 -0.015 0.000 0.990 55 E CA 1.579 57.973 56.400 -0.010 0.000 0.821 55 E CB -0.854 28.846 29.700 0.000 0.000 0.750 55 E HN 0.897 nan 8.360 nan 0.000 0.477 56 N N -0.414 118.279 118.700 -0.011 0.000 2.276 56 N HA 0.164 4.904 4.740 -0.000 0.000 0.212 56 N C 0.872 176.368 175.510 -0.024 0.000 1.127 56 N CA 0.087 53.129 53.050 -0.012 0.000 0.834 56 N CB 0.856 39.342 38.487 -0.001 0.000 1.014 56 N HN 0.246 nan 8.380 nan 0.000 0.491 57 G N -0.369 108.401 108.800 -0.049 0.000 2.143 57 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 57 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 57 G C 0.209 175.048 174.900 -0.101 0.000 0.981 57 G CA 0.011 45.058 45.100 -0.088 0.000 0.665 57 G HN 0.734 nan 8.290 nan 0.000 0.528 58 A N -0.494 122.298 122.820 -0.046 0.000 2.371 58 A HA 0.669 4.989 4.320 -0.000 0.000 0.257 58 A C -0.125 177.456 177.584 -0.004 0.000 1.089 58 A CA -0.308 51.746 52.037 0.028 0.000 0.794 58 A CB 0.405 19.442 19.000 0.063 0.000 1.029 58 A HN 0.645 nan 8.150 nan 0.000 0.488 59 Y N 2.692 123.022 120.300 0.051 0.000 2.595 59 Y HA 0.158 4.708 4.550 -0.000 0.000 0.347 59 Y C 1.009 177.021 175.900 0.186 0.000 1.025 59 Y CA -0.462 57.715 58.100 0.127 0.000 1.295 59 Y CB 0.632 39.201 38.460 0.181 0.000 1.147 59 Y HN 0.564 nan 8.280 nan 0.000 0.515 60 L N 2.660 124.029 121.223 0.245 0.000 2.046 60 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 60 L C 0.189 177.262 176.870 0.338 0.000 1.077 60 L CA 1.292 56.316 54.840 0.308 0.000 0.747 60 L CB -0.570 41.669 42.059 0.300 0.000 0.896 60 L HN 0.482 nan 8.230 nan 0.000 0.432 61 L N -1.688 119.638 121.223 0.171 0.000 2.505 61 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 61 L C -1.198 175.748 176.870 0.126 0.000 0.954 61 L CA -0.535 54.311 54.840 0.010 0.000 0.852 61 L CB 1.481 43.289 42.059 -0.418 0.000 1.282 61 L HN 0.199 nan 8.230 nan 0.000 0.403 62 H N 5.131 124.202 119.070 0.002 0.000 2.587 62 H HA 0.672 5.228 4.556 -0.000 0.000 0.325 62 H C -1.407 173.755 175.328 -0.276 0.000 1.012 62 H CA -0.503 55.532 56.048 -0.022 0.000 1.213 62 H CB 1.006 30.772 29.762 0.007 0.000 1.431 62 H HN 0.583 nan 8.280 nan 0.000 0.492 63 I N 4.922 125.100 120.570 -0.653 0.000 2.354 63 I HA 0.493 4.663 4.170 -0.000 0.000 0.286 63 I C -0.383 175.134 176.117 -0.999 0.000 1.007 63 I CA -0.758 59.995 61.300 -0.913 0.000 1.167 63 I CB 1.380 38.989 38.000 -0.652 0.000 1.320 63 I HN 0.706 nan 8.210 nan 0.000 0.458 64 A N 6.920 129.065 122.820 -1.125 0.000 2.304 64 A HA 0.731 5.051 4.320 -0.000 0.000 0.314 64 A C -0.943 176.225 177.584 -0.694 0.000 1.187 64 A CA -0.348 51.234 52.037 -0.759 0.000 0.810 64 A CB 0.296 18.924 19.000 -0.620 0.000 1.183 64 A HN 0.540 nan 8.150 nan 0.000 0.487 65 F N 2.430 122.208 119.950 -0.286 0.000 2.335 65 F HA 0.369 4.896 4.527 -0.000 0.000 0.365 65 F C 1.019 176.714 175.800 -0.174 0.000 1.122 65 F CA -0.016 57.860 58.000 -0.207 0.000 1.151 65 F CB 1.065 39.950 39.000 -0.192 0.000 1.282 65 F HN 0.483 nan 8.300 nan 0.000 0.513 66 R N 4.944 125.420 120.500 -0.039 0.000 2.278 66 R HA 0.303 4.643 4.340 -0.000 0.000 0.322 66 R C 0.785 177.074 176.300 -0.018 0.000 1.058 66 R CA -0.348 55.727 56.100 -0.043 0.000 0.991 66 R CB 0.903 31.155 30.300 -0.081 0.000 1.140 66 R HN 0.793 nan 8.270 nan 0.000 0.518 67 L N 1.510 122.724 121.223 -0.015 0.000 2.083 67 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 67 L C 2.680 179.540 176.870 -0.017 0.000 1.083 67 L CA 1.505 56.336 54.840 -0.015 0.000 0.752 67 L CB -0.287 41.750 42.059 -0.036 0.000 0.899 67 L HN 0.663 nan 8.230 nan 0.000 0.433 68 Q N 0.692 120.478 119.800 -0.024 0.000 2.112 68 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 68 Q C 1.459 177.449 176.000 -0.017 0.000 0.987 68 Q CA 1.920 57.710 55.803 -0.021 0.000 0.858 68 Q CB 0.100 28.823 28.738 -0.024 0.000 0.905 68 Q HN 0.552 nan 8.270 nan 0.000 0.420 69 E N -0.164 120.023 120.200 -0.020 0.000 2.481 69 E HA 0.013 4.362 4.350 -0.000 0.000 0.198 69 E C -0.320 176.274 176.600 -0.010 0.000 1.027 69 E CA -0.085 56.305 56.400 -0.017 0.000 0.900 69 E CB 0.301 29.984 29.700 -0.027 0.000 0.993 69 E HN 0.324 nan 8.360 nan 0.000 0.482 70 N N 1.113 119.810 118.700 -0.004 0.000 2.705 70 N HA -0.180 4.560 4.740 -0.000 0.000 0.255 70 N C -1.533 173.986 175.510 0.015 0.000 1.008 70 N CA 0.535 53.593 53.050 0.012 0.000 0.742 70 N CB -0.942 37.554 38.487 0.015 0.000 0.906 70 N HN 0.139 nan 8.380 nan 0.000 0.541 71 V N 0.867 120.781 119.914 -0.000 0.000 3.087 71 V HA 0.636 4.755 4.120 -0.000 0.000 0.306 71 V C -0.703 175.349 176.094 -0.069 0.000 1.187 71 V CA -0.974 61.317 62.300 -0.015 0.000 0.999 71 V CB 2.036 33.843 31.823 -0.028 0.000 1.049 71 V HN 0.168 nan 8.190 nan 0.000 0.431 72 I N 5.044 125.553 120.570 -0.103 0.000 2.355 72 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 72 I C -0.530 175.338 176.117 -0.415 0.000 0.999 72 I CA -0.781 60.315 61.300 -0.340 0.000 1.163 72 I CB 1.775 39.592 38.000 -0.306 0.000 1.316 72 I HN 0.294 nan 8.210 nan 0.000 0.454 73 V N 6.992 126.541 119.914 -0.609 0.000 2.532 73 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 73 V C -0.539 175.065 176.094 -0.816 0.000 1.041 73 V CA -0.425 61.582 62.300 -0.489 0.000 0.926 73 V CB 1.563 33.171 31.823 -0.359 0.000 0.992 73 V HN 0.362 nan 8.190 nan 0.000 0.457 74 F N 3.540 123.342 119.950 -0.247 0.000 2.529 74 F HA 0.688 5.215 4.527 -0.000 0.000 0.320 74 F C 0.230 175.946 175.800 -0.139 0.000 1.118 74 F CA -0.435 57.383 58.000 -0.304 0.000 0.915 74 F CB 1.894 40.696 39.000 -0.330 0.000 1.161 74 F HN 0.480 nan 8.300 nan 0.000 0.445 75 N N 0.095 118.803 118.700 0.014 0.000 3.116 75 N HA 0.602 5.342 4.740 -0.000 0.000 0.244 75 N C -1.731 173.986 175.510 0.346 0.000 1.485 75 N CA -0.532 52.647 53.050 0.214 0.000 0.884 75 N CB 2.261 40.779 38.487 0.051 0.000 1.415 75 N HN 0.457 nan 8.380 nan 0.000 0.524 76 S N -0.492 115.500 115.700 0.488 0.000 2.618 76 S HA 0.864 5.334 4.470 -0.000 0.000 0.277 76 S C -1.356 173.521 174.600 0.462 0.000 1.138 76 S CA -0.821 57.685 58.200 0.509 0.000 0.844 76 S CB 2.468 65.940 63.200 0.453 0.000 1.127 76 S HN 0.741 nan 8.310 nan 0.000 0.474 77 R N 0.423 121.105 120.500 0.304 0.000 2.644 77 R HA 0.347 4.687 4.340 -0.000 0.000 0.257 77 R C -1.750 174.582 176.300 0.054 0.000 1.082 77 R CA -0.887 55.253 56.100 0.067 0.000 0.927 77 R CB 0.588 30.689 30.300 -0.331 0.000 1.258 77 R HN 0.437 nan 8.270 nan 0.000 0.459 78 Q N 2.227 122.034 119.800 0.012 0.000 2.443 78 Q HA 0.308 4.648 4.340 -0.000 0.000 0.232 78 Q C -2.043 173.945 176.000 -0.019 0.000 1.026 78 Q CA -1.626 54.187 55.803 0.017 0.000 0.924 78 Q CB 0.730 29.472 28.738 0.007 0.000 1.256 78 Q HN 0.504 nan 8.270 nan 0.000 0.519 79 P HA -0.027 nan 4.420 nan 0.000 0.268 79 P C -0.670 176.601 177.300 -0.048 0.000 1.205 79 P CA 0.018 63.111 63.100 -0.012 0.000 0.771 79 P CB 0.271 31.969 31.700 -0.004 0.000 0.858 80 N N -1.198 117.459 118.700 -0.071 0.000 2.716 80 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 80 N C -0.346 175.109 175.510 -0.093 0.000 1.033 80 N CA 1.579 54.581 53.050 -0.081 0.000 0.727 80 N CB -1.537 36.921 38.487 -0.048 0.000 0.950 80 N HN 0.701 nan 8.380 nan 0.000 0.541 81 A N -0.948 121.789 122.820 -0.138 0.000 2.527 81 A HA 0.858 5.178 4.320 -0.000 0.000 0.293 81 A C -2.460 174.998 177.584 -0.209 0.000 1.117 81 A CA -1.162 50.800 52.037 -0.125 0.000 0.723 81 A CB 1.623 20.575 19.000 -0.081 0.000 1.313 81 A HN 0.033 nan 8.150 nan 0.000 0.411 82 P HA 0.219 nan 4.420 nan 0.000 0.276 82 P C -0.790 176.423 177.300 -0.146 0.000 1.252 82 P CA -0.325 62.677 63.100 -0.162 0.000 0.802 82 P CB 0.429 32.104 31.700 -0.041 0.000 1.035 83 W N 0.125 121.393 121.300 -0.052 0.000 2.158 83 W HA 0.143 4.803 4.660 -0.000 0.000 0.339 83 W C 1.030 177.550 176.519 0.002 0.000 1.294 83 W CA -0.545 56.772 57.345 -0.048 0.000 1.231 83 W CB 0.046 29.464 29.460 -0.070 0.000 1.143 83 W HN 0.190 nan 8.180 nan 0.000 0.571 84 L N 1.416 122.848 121.223 0.348 0.000 3.011 84 L HA 0.358 4.698 4.340 -0.000 0.000 0.185 84 L C 0.107 177.092 176.870 0.191 0.000 1.457 84 L CA -1.170 53.803 54.840 0.221 0.000 1.482 84 L CB -0.701 41.483 42.059 0.207 0.000 2.432 84 L HN -0.027 nan 8.230 nan 0.000 0.546 85 V N 1.056 121.061 119.914 0.152 0.000 2.446 85 V HA 0.012 4.132 4.120 -0.000 0.000 0.276 85 V C 0.206 176.390 176.094 0.151 0.000 1.030 85 V CA -0.221 62.151 62.300 0.120 0.000 1.033 85 V CB 0.124 31.998 31.823 0.084 0.000 0.993 85 V HN 0.661 nan 8.190 nan 0.000 0.477 86 E N 5.628 125.898 120.200 0.116 0.000 2.266 86 E HA 0.439 4.789 4.350 -0.000 0.000 0.277 86 E C -0.907 175.773 176.600 0.134 0.000 1.018 86 E CA -0.949 55.523 56.400 0.120 0.000 0.840 86 E CB 1.204 30.919 29.700 0.024 0.000 1.082 86 E HN 0.515 nan 8.360 nan 0.000 0.395 87 Q N 2.362 122.288 119.800 0.210 0.000 2.282 87 Q HA 0.410 4.750 4.340 -0.000 0.000 0.260 87 Q C -0.579 175.548 176.000 0.212 0.000 0.964 87 Q CA -0.541 55.384 55.803 0.204 0.000 0.880 87 Q CB 2.033 30.937 28.738 0.276 0.000 1.286 87 Q HN 0.563 nan 8.270 nan 0.000 0.445 88 R N 0.566 121.152 120.500 0.142 0.000 2.686 88 R HA 0.704 5.044 4.340 -0.000 0.000 0.286 88 R C -0.838 175.534 176.300 0.120 0.000 0.969 88 R CA -0.935 55.237 56.100 0.121 0.000 0.898 88 R CB 1.732 32.059 30.300 0.045 0.000 1.183 88 R HN 0.237 nan 8.270 nan 0.000 0.456 89 V N 2.001 122.001 119.914 0.143 0.000 2.444 89 V HA 0.235 4.355 4.120 -0.000 0.000 0.294 89 V C 0.040 176.177 176.094 0.071 0.000 1.022 89 V CA -0.607 61.762 62.300 0.115 0.000 0.850 89 V CB 1.814 33.745 31.823 0.181 0.000 0.992 89 V HN 0.793 nan 8.190 nan 0.000 0.426 90 S N 3.725 119.455 115.700 0.051 0.000 2.617 90 S HA 0.403 4.873 4.470 -0.000 0.000 0.269 90 S C -0.016 174.614 174.600 0.050 0.000 1.292 90 S CA -0.469 57.756 58.200 0.041 0.000 1.010 90 S CB 0.258 63.476 63.200 0.030 0.000 0.944 90 S HN 0.990 nan 8.310 nan 0.000 0.536 91 N N -0.283 118.447 118.700 0.050 0.000 2.422 91 N HA -0.128 4.612 4.740 -0.000 0.000 0.289 91 N C 0.337 175.906 175.510 0.098 0.000 1.385 91 N CA 0.256 53.343 53.050 0.063 0.000 0.639 91 N CB -1.087 37.431 38.487 0.053 0.000 0.914 91 N HN 0.268 nan 8.380 nan 0.000 0.516 92 V N 0.914 120.903 119.914 0.125 0.000 2.307 92 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 92 V C 2.384 178.660 176.094 0.304 0.000 1.045 92 V CA 2.345 64.779 62.300 0.224 0.000 1.024 92 V CB -0.694 31.259 31.823 0.218 0.000 0.651 92 V HN 0.871 nan 8.190 nan 0.000 0.449 93 A N 0.352 123.293 122.820 0.201 0.000 1.940 93 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 93 A C 2.050 179.754 177.584 0.199 0.000 1.176 93 A CA 2.240 54.396 52.037 0.199 0.000 0.631 93 A CB -0.935 18.123 19.000 0.097 0.000 0.814 93 A HN 0.707 nan 8.150 nan 0.000 0.446 94 N N -0.416 118.365 118.700 0.135 0.000 2.149 94 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 94 N C 1.591 177.150 175.510 0.082 0.000 1.019 94 N CA 1.259 54.366 53.050 0.095 0.000 0.857 94 N CB -0.139 38.387 38.487 0.065 0.000 0.997 94 N HN 0.494 nan 8.380 nan 0.000 0.426 95 Q N 0.039 119.880 119.800 0.068 0.000 2.291 95 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 95 Q C 0.892 176.792 176.000 -0.168 0.000 0.970 95 Q CA 1.022 56.782 55.803 -0.071 0.000 0.876 95 Q CB -0.235 28.413 28.738 -0.150 0.000 0.935 95 Q HN 0.467 nan 8.270 nan 0.000 0.455 96 F N -0.160 119.836 119.950 0.077 0.000 2.693 96 F HA 0.205 4.732 4.527 -0.000 0.000 0.303 96 F C 0.742 176.572 175.800 0.049 0.000 1.097 96 F CA -0.940 57.099 58.000 0.066 0.000 1.330 96 F CB 0.207 39.240 39.000 0.054 0.000 1.067 96 F HN -0.066 nan 8.300 nan 0.000 0.565 97 I N 0.704 121.377 120.570 0.172 0.000 2.752 97 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 97 I C 1.279 177.456 176.117 0.100 0.000 1.197 97 I CA 0.791 62.161 61.300 0.117 0.000 1.432 97 I CB 0.094 38.141 38.000 0.078 0.000 1.359 97 I HN 0.427 nan 8.210 nan 0.000 0.571 98 G N 3.561 112.415 108.800 0.090 0.000 2.175 98 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 98 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 98 G C 1.088 176.043 174.900 0.092 0.000 0.982 98 G CA 0.509 45.656 45.100 0.077 0.000 0.641 98 G HN 0.632 nan 8.290 nan 0.000 0.527 99 S N -0.022 115.754 115.700 0.127 0.000 2.355 99 S HA 0.362 4.832 4.470 -0.000 0.000 0.210 99 S C 1.832 176.487 174.600 0.092 0.000 1.035 99 S CA 2.191 60.474 58.200 0.140 0.000 1.011 99 S CB -0.617 62.704 63.200 0.202 0.000 1.000 99 S HN 2.347 nan 8.310 nan 0.000 0.423 100 G N -0.099 108.745 108.800 0.074 0.000 2.689 100 G HA2 0.230 4.190 3.960 -0.000 0.000 0.273 100 G HA3 0.230 4.190 3.960 -0.000 0.000 0.273 100 G C 0.872 175.797 174.900 0.041 0.000 1.062 100 G CA 0.365 45.495 45.100 0.049 0.000 1.279 100 G HN 1.463 nan 8.290 nan 0.000 0.547 101 G N 0.230 109.047 108.800 0.028 0.000 2.267 101 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.257 101 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.257 101 G C 0.470 175.390 174.900 0.032 0.000 0.998 101 G CA 1.680 46.794 45.100 0.022 0.000 0.620 101 G HN 2.187 nan 8.290 nan 0.000 0.529 102 K N -1.419 119.012 120.400 0.052 0.000 2.571 102 K HA 0.886 5.206 4.320 -0.000 0.000 0.289 102 K C -0.677 175.983 176.600 0.100 0.000 1.028 102 K CA -0.509 55.817 56.287 0.066 0.000 0.895 102 K CB 1.458 34.000 32.500 0.071 0.000 1.534 102 K HN 1.578 nan 8.250 nan 0.000 0.421 103 A N 0.822 123.697 122.820 0.093 0.000 2.586 103 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 103 A C -1.597 175.991 177.584 0.007 0.000 1.086 103 A CA -1.019 51.098 52.037 0.133 0.000 0.665 103 A CB 1.643 20.837 19.000 0.323 0.000 1.279 103 A HN 0.895 nan 8.150 nan 0.000 0.423 104 M N -0.092 119.496 119.600 -0.019 0.000 2.433 104 M HA 0.802 5.282 4.480 -0.000 0.000 0.290 104 M C -1.923 174.293 176.300 -0.140 0.000 1.173 104 M CA -0.778 54.391 55.300 -0.218 0.000 0.905 104 M CB 2.088 34.468 32.600 -0.367 0.000 1.692 104 M HN 0.349 nan 8.290 nan 0.000 0.462 105 V N 1.939 121.763 119.914 -0.150 0.000 2.444 105 V HA 0.580 4.700 4.120 -0.000 0.000 0.294 105 V C -0.362 175.741 176.094 0.015 0.000 1.022 105 V CA -0.272 62.034 62.300 0.011 0.000 0.850 105 V CB 1.803 33.692 31.823 0.110 0.000 0.992 105 V HN 1.021 nan 8.190 nan 0.000 0.426 106 T N 4.231 118.775 114.554 -0.018 0.000 2.855 106 T HA 0.677 5.027 4.350 -0.000 0.000 0.281 106 T C -0.489 174.176 174.700 -0.059 0.000 1.007 106 T CA -0.454 61.577 62.100 -0.116 0.000 1.009 106 T CB 1.893 70.635 68.868 -0.208 0.000 0.983 106 T HN 0.355 nan 8.240 nan 0.000 0.455 107 V N 3.604 123.427 119.914 -0.151 0.000 2.443 107 V HA 0.489 4.609 4.120 -0.000 0.000 0.293 107 V C -1.069 174.925 176.094 -0.167 0.000 1.021 107 V CA -0.898 61.376 62.300 -0.044 0.000 0.848 107 V CB 0.956 32.783 31.823 0.008 0.000 0.998 107 V HN 0.790 nan 8.190 nan 0.000 0.424 108 F N 2.499 122.447 119.950 -0.003 0.000 2.415 108 F HA 0.458 4.985 4.527 -0.000 0.000 0.348 108 F C 0.423 176.109 175.800 -0.190 0.000 1.119 108 F CA -0.472 57.422 58.000 -0.176 0.000 1.069 108 F CB 1.366 40.121 39.000 -0.407 0.000 1.124 108 F HN 0.424 nan 8.300 nan 0.000 0.472 109 D N 2.836 123.255 120.400 0.031 0.000 2.396 109 D HA 0.112 4.752 4.640 -0.000 0.000 0.225 109 D C 0.095 176.346 176.300 -0.081 0.000 1.121 109 D CA -0.156 53.862 54.000 0.031 0.000 0.853 109 D CB 0.240 41.114 40.800 0.124 0.000 1.043 109 D HN 0.465 nan 8.370 nan 0.000 0.500 110 H N 3.113 122.215 119.070 0.053 0.000 2.550 110 H HA 0.270 4.826 4.556 -0.000 0.000 0.304 110 H C 1.631 176.939 175.328 -0.034 0.000 1.086 110 H CA 0.350 56.411 56.048 0.022 0.000 1.089 110 H CB 0.459 30.232 29.762 0.019 0.000 1.528 110 H HN 0.728 nan 8.280 nan 0.000 0.539 111 G N 2.110 110.920 108.800 0.016 0.000 5.229 111 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.250 111 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.250 111 G C 1.257 176.118 174.900 -0.065 0.000 1.380 111 G CA 0.618 45.705 45.100 -0.022 0.000 0.933 111 G HN 0.534 nan 8.290 nan 0.000 0.731 112 D N 1.540 121.920 120.400 -0.033 0.000 2.348 112 D HA 0.182 4.822 4.640 -0.000 0.000 0.211 112 D C 0.904 177.165 176.300 -0.065 0.000 0.998 112 D CA 1.019 54.989 54.000 -0.049 0.000 0.873 112 D CB 0.289 41.070 40.800 -0.031 0.000 0.925 112 D HN 0.629 nan 8.370 nan 0.000 0.524 113 K N -0.928 119.445 120.400 -0.045 0.000 2.536 113 K HA 0.378 4.698 4.320 -0.000 0.000 0.269 113 K C -1.679 174.928 176.600 0.010 0.000 0.965 113 K CA -0.806 55.481 56.287 0.001 0.000 0.860 113 K CB 1.861 34.404 32.500 0.071 0.000 1.423 113 K HN -0.190 nan 8.250 nan 0.000 0.438 114 Y N 1.471 121.904 120.300 0.221 0.000 2.335 114 Y HA 0.226 4.776 4.550 -0.000 0.000 0.338 114 Y C -0.091 175.913 175.900 0.173 0.000 0.977 114 Y CA -0.493 57.718 58.100 0.185 0.000 1.114 114 Y CB 1.898 40.486 38.460 0.212 0.000 1.182 114 Y HN 0.395 nan 8.280 nan 0.000 0.463 115 Q N 3.256 123.259 119.800 0.338 0.000 2.314 115 Q HA 0.588 4.928 4.340 -0.000 0.000 0.259 115 Q C -1.596 174.575 176.000 0.286 0.000 0.951 115 Q CA -0.601 55.376 55.803 0.289 0.000 0.909 115 Q CB 1.054 29.989 28.738 0.328 0.000 1.236 115 Q HN 0.551 nan 8.270 nan 0.000 0.444 116 V N 4.691 124.700 119.914 0.158 0.000 2.398 116 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 116 V C -0.439 175.736 176.094 0.134 0.000 1.026 116 V CA -0.613 61.770 62.300 0.138 0.000 0.868 116 V CB 1.680 33.550 31.823 0.078 0.000 0.982 116 V HN 0.574 nan 8.190 nan 0.000 0.443 117 V N 6.212 126.222 119.914 0.159 0.000 2.531 117 V HA 0.520 4.640 4.120 -0.000 0.000 0.301 117 V C -0.338 175.794 176.094 0.063 0.000 1.034 117 V CA -0.463 61.912 62.300 0.125 0.000 0.865 117 V CB 2.030 33.979 31.823 0.210 0.000 0.995 117 V HN 0.676 nan 8.190 nan 0.000 0.424 118 I N 4.679 125.253 120.570 0.006 0.000 2.330 118 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 118 I C 0.805 176.893 176.117 -0.049 0.000 1.001 118 I CA 0.005 61.263 61.300 -0.069 0.000 1.193 118 I CB 0.827 38.671 38.000 -0.260 0.000 1.345 118 I HN 0.916 nan 8.210 nan 0.000 0.461 119 N N 4.093 122.785 118.700 -0.014 0.000 1.742 119 N HA -0.298 4.442 4.740 -0.000 0.000 0.162 119 N C 0.540 176.069 175.510 0.032 0.000 0.678 119 N CA 1.796 54.859 53.050 0.022 0.000 1.210 119 N CB -0.422 38.089 38.487 0.040 0.000 1.358 119 N HN 0.698 nan 8.380 nan 0.000 0.440 120 E N 1.044 121.264 120.200 0.034 0.000 2.489 120 E HA 0.119 4.469 4.350 -0.000 0.000 0.204 120 E C -0.209 176.411 176.600 0.033 0.000 1.006 120 E CA 0.001 56.426 56.400 0.042 0.000 0.936 120 E CB 0.542 30.266 29.700 0.039 0.000 1.002 120 E HN 0.190 nan 8.360 nan 0.000 0.488 121 K N 2.039 122.449 120.400 0.017 0.000 2.262 121 K HA 0.159 4.479 4.320 -0.000 0.000 0.282 121 K C -0.727 175.881 176.600 0.014 0.000 1.066 121 K CA -0.101 56.191 56.287 0.008 0.000 0.901 121 K CB 0.985 33.480 32.500 -0.009 0.000 1.089 121 K HN -0.211 nan 8.250 nan 0.000 0.476 122 T N 3.418 117.984 114.554 0.019 0.000 2.799 122 T HA 0.037 4.387 4.350 -0.000 0.000 0.296 122 T C 1.221 175.922 174.700 0.002 0.000 0.947 122 T CA -0.443 61.672 62.100 0.025 0.000 1.141 122 T CB 1.045 69.921 68.868 0.013 0.000 0.891 122 T HN 0.391 nan 8.240 nan 0.000 0.533 123 V N 4.397 124.310 119.914 -0.002 0.000 2.992 123 V HA 0.390 4.510 4.120 -0.000 0.000 0.250 123 V C 0.692 176.728 176.094 -0.096 0.000 1.090 123 V CA 0.643 62.930 62.300 -0.022 0.000 1.101 123 V CB -0.126 31.717 31.823 0.033 0.000 0.743 123 V HN 0.784 nan 8.190 nan 0.000 0.468 124 I N -0.784 119.700 120.570 -0.143 0.000 2.842 124 I HA 0.299 4.469 4.170 -0.000 0.000 0.296 124 I C -1.766 174.291 176.117 -0.100 0.000 1.538 124 I CA -0.544 60.635 61.300 -0.202 0.000 0.994 124 I CB 2.179 39.866 38.000 -0.522 0.000 1.372 124 I HN -0.093 nan 8.210 nan 0.000 0.478 125 Q N 5.487 125.261 119.800 -0.044 0.000 2.462 125 Q HA 0.228 4.568 4.340 -0.000 0.000 0.247 125 Q C -1.504 174.529 176.000 0.055 0.000 1.044 125 Q CA -0.388 55.435 55.803 0.034 0.000 0.803 125 Q CB 1.263 30.008 28.738 0.012 0.000 1.190 125 Q HN 0.504 nan 8.270 nan 0.000 0.507 126 Y N 2.158 122.438 120.300 -0.034 0.000 2.452 126 Y HA 0.124 4.674 4.550 -0.000 0.000 0.348 126 Y C -0.061 175.875 175.900 0.060 0.000 0.985 126 Y CA -0.073 58.025 58.100 -0.003 0.000 1.214 126 Y CB 0.750 39.224 38.460 0.023 0.000 1.136 126 Y HN 0.264 nan 8.280 nan 0.000 0.523 127 T N 7.256 121.595 114.554 -0.359 0.000 2.870 127 T HA 0.111 4.461 4.350 -0.000 0.000 0.300 127 T C -0.088 174.300 174.700 -0.520 0.000 0.989 127 T CA -0.401 61.516 62.100 -0.305 0.000 1.139 127 T CB 0.112 68.843 68.868 -0.229 0.000 0.920 127 T HN 0.523 nan 8.240 nan 0.000 0.537 128 K N 3.066 123.341 120.400 -0.207 0.000 2.401 128 K HA 0.060 4.380 4.320 -0.000 0.000 0.278 128 K C 1.227 177.796 176.600 -0.053 0.000 1.018 128 K CA -0.007 56.251 56.287 -0.048 0.000 0.981 128 K CB 0.636 33.139 32.500 0.005 0.000 0.933 128 K HN 0.656 nan 8.250 nan 0.000 0.477 129 Q N 1.253 121.098 119.800 0.074 0.000 2.391 129 Q HA 0.177 4.517 4.340 -0.000 0.000 0.211 129 Q C -0.002 176.068 176.000 0.117 0.000 0.908 129 Q CA 0.548 56.401 55.803 0.083 0.000 0.920 129 Q CB 0.518 29.350 28.738 0.156 0.000 1.056 129 Q HN 0.516 nan 8.270 nan 0.000 0.523 130 I N 0.368 121.038 120.570 0.167 0.000 2.534 130 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 130 I C -0.626 175.572 176.117 0.136 0.000 1.077 130 I CA -0.531 60.856 61.300 0.145 0.000 1.051 130 I CB 2.349 40.456 38.000 0.178 0.000 1.234 130 I HN -0.142 nan 8.210 nan 0.000 0.425 131 S N 3.036 118.785 115.700 0.081 0.000 2.672 131 S HA 0.923 5.393 4.470 -0.000 0.000 0.276 131 S C 0.207 174.848 174.600 0.068 0.000 1.207 131 S CA -0.224 58.007 58.200 0.053 0.000 1.002 131 S CB 1.818 65.032 63.200 0.023 0.000 0.998 131 S HN 1.031 nan 8.310 nan 0.000 0.542 132 G N 0.343 109.177 108.800 0.057 0.000 2.347 132 G HA2 0.218 4.178 3.960 -0.000 0.000 0.321 132 G HA3 0.218 4.178 3.960 -0.000 0.000 0.321 132 G C -1.110 173.838 174.900 0.079 0.000 1.412 132 G CA -1.012 44.126 45.100 0.064 0.000 0.990 132 G HN 0.645 nan 8.290 nan 0.000 0.637 133 T N 1.362 115.955 114.554 0.067 0.000 2.856 133 T HA 0.585 4.935 4.350 -0.000 0.000 0.292 133 T C 0.485 175.231 174.700 0.076 0.000 0.980 133 T CA 0.141 62.283 62.100 0.070 0.000 1.091 133 T CB 1.190 70.087 68.868 0.047 0.000 0.936 133 T HN 0.621 nan 8.240 nan 0.000 0.503 134 T N 2.520 117.128 114.554 0.090 0.000 2.749 134 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 134 T C 1.259 175.972 174.700 0.022 0.000 0.936 134 T CA -0.574 61.566 62.100 0.067 0.000 1.060 134 T CB 0.709 69.627 68.868 0.083 0.000 0.904 134 T HN 0.700 nan 8.240 nan 0.000 0.500 135 S N 1.188 116.886 115.700 -0.003 0.000 2.559 135 S HA 0.290 4.760 4.470 -0.000 0.000 0.226 135 S C 0.683 175.248 174.600 -0.058 0.000 1.030 135 S CA -0.379 57.807 58.200 -0.024 0.000 0.956 135 S CB 0.301 63.492 63.200 -0.015 0.000 0.900 135 S HN 0.694 nan 8.310 nan 0.000 0.510 136 S N 0.543 116.203 115.700 -0.066 0.000 2.607 136 S HA 0.816 5.286 4.470 -0.000 0.000 0.273 136 S C -1.413 173.146 174.600 -0.070 0.000 1.148 136 S CA -0.985 57.161 58.200 -0.090 0.000 0.833 136 S CB 1.403 64.555 63.200 -0.079 0.000 1.130 136 S HN 0.296 nan 8.310 nan 0.000 0.470 137 L N 1.586 122.774 121.223 -0.057 0.000 2.445 137 L HA 0.810 5.150 4.340 -0.000 0.000 0.262 137 L C -0.564 176.349 176.870 0.072 0.000 0.974 137 L CA -0.690 54.169 54.840 0.033 0.000 0.822 137 L CB 2.532 44.643 42.059 0.086 0.000 1.339 137 L HN 1.026 nan 8.230 nan 0.000 0.409 138 S N 0.594 116.367 115.700 0.122 0.000 2.599 138 S HA 0.716 5.186 4.470 -0.000 0.000 0.287 138 S C -1.564 173.178 174.600 0.237 0.000 1.105 138 S CA -0.689 57.605 58.200 0.157 0.000 0.899 138 S CB 2.418 65.693 63.200 0.126 0.000 1.100 138 S HN 0.522 nan 8.310 nan 0.000 0.482 139 Y N 1.759 122.108 120.300 0.080 0.000 2.327 139 Y HA 0.561 5.111 4.550 0.000 0.000 0.325 139 Y C -1.420 174.527 175.900 0.078 0.000 0.999 139 Y CA -1.454 56.686 58.100 0.067 0.000 1.195 139 Y CB 0.737 39.242 38.460 0.076 0.000 1.132 139 Y HN 0.951 nan 8.280 nan 0.000 0.455 140 N N 2.960 121.709 118.700 0.081 0.000 2.272 140 N HA 0.490 5.230 4.740 -0.000 0.000 0.305 140 N C -1.255 174.209 175.510 -0.077 0.000 1.103 140 N CA -0.953 52.062 53.050 -0.058 0.000 0.791 140 N CB 1.814 40.340 38.487 0.066 0.000 1.356 140 N HN 0.362 nan 8.380 nan 0.000 0.486 141 S N 0.700 116.319 115.700 -0.136 0.000 2.512 141 S HA 0.119 4.589 4.470 -0.000 0.000 0.291 141 S C 0.977 175.554 174.600 -0.039 0.000 1.151 141 S CA -0.564 57.584 58.200 -0.087 0.000 1.120 141 S CB 0.639 63.763 63.200 -0.126 0.000 1.029 141 S HN 0.528 nan 8.310 nan 0.000 0.485 142 T N 2.106 116.657 114.554 -0.004 0.000 2.746 142 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 142 T C 0.649 175.344 174.700 -0.008 0.000 1.039 142 T CA 1.331 63.435 62.100 0.007 0.000 1.142 142 T CB -0.013 68.869 68.868 0.023 0.000 0.866 142 T HN 0.465 nan 8.240 nan 0.000 0.444 143 E N -1.548 118.640 120.200 -0.019 0.000 2.331 143 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 143 E C 0.314 176.894 176.600 -0.033 0.000 0.895 143 E CA 0.366 56.752 56.400 -0.024 0.000 0.753 143 E CB 1.449 31.136 29.700 -0.022 0.000 1.216 143 E HN 0.258 nan 8.360 nan 0.000 0.434 144 G N 2.185 110.966 108.800 -0.032 0.000 2.582 144 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.288 144 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.288 144 G C -0.116 174.758 174.900 -0.043 0.000 1.247 144 G CA 0.286 45.365 45.100 -0.036 0.000 0.972 144 G HN 1.095 nan 8.290 nan 0.000 0.557 145 T N -2.305 112.219 114.554 -0.050 0.000 2.859 145 T HA 0.658 5.008 4.350 -0.000 0.000 0.281 145 T C 0.405 175.062 174.700 -0.072 0.000 1.005 145 T CA 0.692 62.761 62.100 -0.053 0.000 1.025 145 T CB 1.769 70.610 68.868 -0.046 0.000 0.977 145 T HN 1.634 nan 8.240 nan 0.000 0.458 146 S N 1.034 116.699 115.700 -0.059 0.000 2.563 146 S HA 0.084 4.554 4.470 -0.000 0.000 0.284 146 S C 1.447 175.953 174.600 -0.157 0.000 1.331 146 S CA -0.549 57.610 58.200 -0.068 0.000 1.047 146 S CB -0.470 62.768 63.200 0.063 0.000 0.859 146 S HN 0.765 nan 8.310 nan 0.000 0.514 147 I N 0.888 121.235 120.570 -0.371 0.000 3.578 147 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 147 I C -0.495 175.331 176.117 -0.485 0.000 1.280 147 I CA -0.040 60.944 61.300 -0.526 0.000 1.347 147 I CB -0.074 37.431 38.000 -0.825 0.000 1.051 147 I HN 0.241 nan 8.210 nan 0.000 0.460 148 F N 1.315 121.185 119.950 -0.133 0.000 2.585 148 F HA 0.535 5.062 4.527 -0.000 0.000 0.350 148 F C 1.036 176.835 175.800 -0.001 0.000 1.074 148 F CA -1.832 56.099 58.000 -0.114 0.000 1.032 148 F CB 0.819 39.712 39.000 -0.180 0.000 1.330 148 F HN -0.083 nan 8.300 nan 0.000 0.495 149 S N -1.120 114.718 115.700 0.231 0.000 2.584 149 S HA 0.097 4.567 4.470 -0.000 0.000 0.270 149 S C 0.877 175.617 174.600 0.234 0.000 1.346 149 S CA -0.195 58.100 58.200 0.159 0.000 1.018 149 S CB 0.718 63.977 63.200 0.098 0.000 0.899 149 S HN 0.605 nan 8.310 nan 0.000 0.542 150 T N 0.733 115.390 114.554 0.172 0.000 2.737 150 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 150 T C 0.605 175.459 174.700 0.257 0.000 1.040 150 T CA 1.205 63.413 62.100 0.178 0.000 1.142 150 T CB -0.258 68.666 68.868 0.094 0.000 0.861 150 T HN 0.517 nan 8.240 nan 0.000 0.456 151 V N 1.694 121.729 119.914 0.202 0.000 2.495 151 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 151 V C -0.360 175.818 176.094 0.140 0.000 1.031 151 V CA -0.834 61.582 62.300 0.194 0.000 0.871 151 V CB 2.065 33.959 31.823 0.119 0.000 0.988 151 V HN -0.019 nan 8.190 nan 0.000 0.432 152 V N 3.864 123.845 119.914 0.113 0.000 2.513 152 V HA 0.434 4.554 4.120 -0.000 0.000 0.299 152 V C -0.036 176.107 176.094 0.082 0.000 1.035 152 V CA -0.633 61.661 62.300 -0.010 0.000 0.889 152 V CB 1.909 33.559 31.823 -0.287 0.000 0.988 152 V HN 0.956 nan 8.190 nan 0.000 0.440 153 E N 2.932 123.196 120.200 0.106 0.000 2.197 153 E HA 0.680 5.030 4.350 -0.000 0.000 0.281 153 E C -0.588 176.120 176.600 0.180 0.000 0.995 153 E CA -0.511 55.967 56.400 0.131 0.000 0.808 153 E CB 1.474 31.224 29.700 0.084 0.000 1.093 153 E HN 0.848 nan 8.360 nan 0.000 0.394 154 A N 3.814 126.705 122.820 0.118 0.000 2.342 154 A HA 0.589 4.909 4.320 -0.000 0.000 0.323 154 A C -1.177 176.424 177.584 0.029 0.000 1.125 154 A CA -0.639 51.384 52.037 -0.023 0.000 0.785 154 A CB 1.529 20.443 19.000 -0.143 0.000 1.221 154 A HN 0.418 nan 8.150 nan 0.000 0.463 155 V N 2.159 122.046 119.914 -0.046 0.000 2.588 155 V HA 0.670 4.790 4.120 -0.000 0.000 0.304 155 V C 0.172 176.120 176.094 -0.243 0.000 1.042 155 V CA -0.220 62.003 62.300 -0.128 0.000 0.877 155 V CB 2.030 33.810 31.823 -0.073 0.000 0.996 155 V HN 1.116 nan 8.190 nan 0.000 0.425 156 T N 1.236 115.626 114.554 -0.274 0.000 2.885 156 T HA 0.758 5.108 4.350 -0.000 0.000 0.285 156 T C -1.193 173.273 174.700 -0.389 0.000 1.019 156 T CA -0.609 61.361 62.100 -0.216 0.000 1.010 156 T CB 1.456 70.308 68.868 -0.026 0.000 1.022 156 T HN 0.356 nan 8.240 nan 0.000 0.466 157 Y N 1.537 121.821 120.300 -0.027 0.000 2.338 157 Y HA 0.553 5.103 4.550 -0.000 0.000 0.328 157 Y C 0.941 176.841 175.900 0.001 0.000 0.965 157 Y CA -0.724 57.370 58.100 -0.011 0.000 1.208 157 Y CB 1.878 40.329 38.460 -0.016 0.000 1.132 157 Y HN 1.066 nan 8.280 nan 0.000 0.469 158 T N -1.753 112.871 114.554 0.117 0.000 2.888 158 T HA 0.658 5.008 4.350 -0.000 0.000 0.288 158 T C 0.762 175.510 174.700 0.079 0.000 1.063 158 T CA -0.582 61.570 62.100 0.087 0.000 1.010 158 T CB 1.631 70.533 68.868 0.056 0.000 1.214 158 T HN 1.121 nan 8.240 nan 0.000 0.533 159 G N 0.090 108.929 108.800 0.065 0.000 2.176 159 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 159 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 159 G C 0.435 175.372 174.900 0.061 0.000 1.024 159 G CA 0.316 45.449 45.100 0.055 0.000 0.755 159 G HN 0.683 nan 8.290 nan 0.000 0.507 160 L N -0.053 121.214 121.223 0.072 0.000 2.179 160 L HA 0.573 4.913 4.340 -0.000 0.000 0.208 160 L C 2.146 179.052 176.870 0.060 0.000 1.096 160 L CA 2.333 57.216 54.840 0.071 0.000 0.779 160 L CB -1.072 41.039 42.059 0.087 0.000 0.922 160 L HN 1.795 nan 8.230 nan 0.000 0.443 161 A N 0.000 122.855 122.820 0.058 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.066 52.037 0.049 0.000 0.836 161 A CB 0.000 19.023 19.000 0.039 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486