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 3aef_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.709 174.700 0.015 0.000 1.109 6 T CA 0.000 62.109 62.100 0.015 0.000 1.349 6 T CB 0.000 68.878 68.868 0.017 0.000 0.612 7 T N 1.415 115.980 114.554 0.018 0.000 2.881 7 T HA 0.720 5.070 4.350 -0.000 0.000 0.278 7 T C 1.829 176.541 174.700 0.020 0.000 0.982 7 T CA -0.073 62.037 62.100 0.017 0.000 0.989 7 T CB 1.203 70.083 68.868 0.019 0.000 1.058 7 T HN 0.686 nan 8.240 nan 0.000 0.529 8 A N 0.475 123.305 122.820 0.016 0.000 1.933 8 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 8 A C 2.322 179.925 177.584 0.032 0.000 1.175 8 A CA 1.782 53.828 52.037 0.015 0.000 0.628 8 A CB -0.874 18.131 19.000 0.008 0.000 0.814 8 A HN 0.969 nan 8.150 nan 0.000 0.444 9 K N -0.138 120.284 120.400 0.037 0.000 2.025 9 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 9 K C 1.865 178.506 176.600 0.069 0.000 1.049 9 K CA 1.642 57.961 56.287 0.052 0.000 0.933 9 K CB -0.188 32.336 32.500 0.040 0.000 0.714 9 K HN 0.580 nan 8.250 nan 0.000 0.438 10 E N 0.487 120.720 120.200 0.056 0.000 2.110 10 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 10 E C 1.912 178.558 176.600 0.077 0.000 0.988 10 E CA 1.441 57.878 56.400 0.062 0.000 0.804 10 E CB 0.069 29.796 29.700 0.044 0.000 0.745 10 E HN 0.384 nan 8.360 nan 0.000 0.458 11 E N 0.119 120.357 120.200 0.064 0.000 2.110 11 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 11 E C 2.015 178.679 176.600 0.107 0.000 0.988 11 E CA 1.044 57.483 56.400 0.065 0.000 0.804 11 E CB 0.020 29.737 29.700 0.028 0.000 0.745 11 E HN 0.290 nan 8.360 nan 0.000 0.458 12 M N 0.186 119.862 119.600 0.126 0.000 2.156 12 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 12 M C 2.171 178.704 176.300 0.389 0.000 1.067 12 M CA 0.965 56.406 55.300 0.234 0.000 1.131 12 M CB -0.067 32.665 32.600 0.220 0.000 1.368 12 M HN -0.040 nan 8.290 nan 0.000 0.416 13 E N 0.901 121.256 120.200 0.260 0.000 2.058 13 E HA -0.172 4.177 4.350 -0.000 0.000 0.194 13 E C 2.032 178.770 176.600 0.230 0.000 0.997 13 E CA 1.533 58.077 56.400 0.239 0.000 0.801 13 E CB -0.148 29.634 29.700 0.137 0.000 0.746 13 E HN 0.476 nan 8.360 nan 0.000 0.450 14 R N -0.730 119.873 120.500 0.172 0.000 2.090 14 R HA -0.062 4.278 4.340 -0.000 0.000 0.228 14 R C 2.329 178.691 176.300 0.103 0.000 1.110 14 R CA 0.901 57.071 56.100 0.116 0.000 0.973 14 R CB -0.426 29.922 30.300 0.082 0.000 0.869 14 R HN 0.138 nan 8.270 nan 0.000 0.440 15 F N 0.245 120.171 119.950 -0.039 0.000 2.065 15 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 15 F C 1.497 177.174 175.800 -0.205 0.000 1.112 15 F CA 1.595 59.483 58.000 -0.186 0.000 1.212 15 F CB -0.363 38.436 39.000 -0.334 0.000 0.975 15 F HN -0.013 nan 8.300 nan 0.000 0.476 16 W N 0.920 122.224 121.300 0.007 0.000 2.388 16 W HA -0.071 4.589 4.660 -0.000 0.000 0.294 16 W C 2.435 178.882 176.519 -0.120 0.000 1.212 16 W CA 1.457 58.739 57.345 -0.105 0.000 1.271 16 W CB -0.868 28.639 29.460 0.079 0.000 1.126 16 W HN 0.037 nan 8.180 nan 0.000 0.535 17 N N 0.391 119.179 118.700 0.147 0.000 2.120 17 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 17 N C 1.757 177.262 175.510 -0.008 0.000 1.024 17 N CA 1.344 54.435 53.050 0.070 0.000 0.852 17 N CB -0.262 38.266 38.487 0.068 0.000 1.003 17 N HN 0.131 nan 8.380 nan 0.000 0.424 18 K N 0.955 121.313 120.400 -0.071 0.000 2.062 18 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 18 K C 1.470 177.978 176.600 -0.153 0.000 1.051 18 K CA 1.101 57.325 56.287 -0.105 0.000 0.941 18 K CB 0.193 32.623 32.500 -0.116 0.000 0.719 18 K HN 0.105 nan 8.250 nan 0.000 0.440 19 N N 0.713 119.245 118.700 -0.279 0.000 2.250 19 N HA -0.062 4.677 4.740 -0.000 0.000 0.181 19 N C 1.857 177.291 175.510 -0.126 0.000 1.017 19 N CA 0.845 53.720 53.050 -0.292 0.000 0.866 19 N CB -0.061 38.060 38.487 -0.609 0.000 0.985 19 N HN 0.167 nan 8.380 nan 0.000 0.429 20 L N 0.047 121.245 121.223 -0.042 0.000 2.093 20 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 20 L C 1.791 178.666 176.870 0.009 0.000 1.085 20 L CA 1.084 55.944 54.840 0.034 0.000 0.755 20 L CB -0.393 41.725 42.059 0.098 0.000 0.904 20 L HN 0.159 nan 8.230 nan 0.000 0.435 21 G N -0.849 107.947 108.800 -0.006 0.000 3.518 21 G HA2 0.142 4.101 3.960 -0.000 0.000 0.273 21 G HA3 0.142 4.101 3.960 -0.000 0.000 0.273 21 G C 0.329 175.216 174.900 -0.021 0.000 1.199 21 G CA 0.257 45.352 45.100 -0.008 0.000 0.899 21 G HN 0.339 nan 8.290 nan 0.000 0.533 22 S N -0.529 115.151 115.700 -0.033 0.000 2.704 22 S HA 0.317 4.787 4.470 -0.000 0.000 0.305 22 S C 0.852 175.436 174.600 -0.025 0.000 1.107 22 S CA -0.786 57.392 58.200 -0.038 0.000 0.993 22 S CB 1.444 64.605 63.200 -0.064 0.000 1.110 22 S HN 0.224 nan 8.310 nan 0.000 0.534 23 N N -0.059 118.628 118.700 -0.023 0.000 2.314 23 N HA 0.029 4.769 4.740 -0.000 0.000 0.200 23 N C -0.214 175.286 175.510 -0.016 0.000 1.135 23 N CA -0.353 52.688 53.050 -0.015 0.000 0.835 23 N CB -0.013 38.467 38.487 -0.011 0.000 0.989 23 N HN 0.434 nan 8.380 nan 0.000 0.478 24 R N 2.193 122.676 120.500 -0.027 0.000 2.491 24 R HA 0.236 4.576 4.340 -0.000 0.000 0.283 24 R C -1.797 174.494 176.300 -0.014 0.000 1.072 24 R CA -0.911 55.173 56.100 -0.028 0.000 1.048 24 R CB 0.324 30.593 30.300 -0.052 0.000 0.983 24 R HN 0.257 nan 8.270 nan 0.000 0.450 25 P HA 0.185 nan 4.420 nan 0.000 0.281 25 P C -0.708 176.605 177.300 0.022 0.000 1.264 25 P CA -0.559 62.547 63.100 0.010 0.000 0.824 25 P CB 0.899 32.603 31.700 0.007 0.000 1.092 26 L N 1.213 122.464 121.223 0.046 0.000 2.326 26 L HA 0.168 4.508 4.340 -0.000 0.000 0.278 26 L C 0.878 177.789 176.870 0.069 0.000 1.092 26 L CA -0.455 54.433 54.840 0.080 0.000 0.810 26 L CB 0.959 43.102 42.059 0.139 0.000 1.153 26 L HN 0.522 nan 8.230 nan 0.000 0.439 27 S N 4.367 120.114 115.700 0.078 0.000 2.516 27 S HA 0.263 4.733 4.470 -0.000 0.000 0.282 27 S C -2.213 172.423 174.600 0.060 0.000 1.286 27 S CA -1.391 56.843 58.200 0.057 0.000 1.066 27 S CB 0.180 63.417 63.200 0.062 0.000 0.884 27 S HN 0.361 nan 8.310 nan 0.000 0.491 28 P HA 0.002 nan 4.420 nan 0.000 0.266 28 P C 0.477 177.718 177.300 -0.099 0.000 1.180 28 P CA 0.245 63.238 63.100 -0.179 0.000 0.765 28 P CB 0.282 31.906 31.700 -0.126 0.000 0.806 29 H N 1.540 120.626 119.070 0.027 0.000 3.287 29 H HA 0.223 4.779 4.556 -0.001 0.000 0.151 29 H C 1.733 177.077 175.328 0.026 0.000 1.116 29 H CA -0.055 56.015 56.048 0.037 0.000 1.132 29 H CB -0.339 29.439 29.762 0.027 0.000 1.219 29 H HN 0.158 nan 8.280 nan 0.000 0.361 30 I N 2.583 123.273 120.570 0.200 0.000 2.286 30 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 30 I C 2.447 178.499 176.117 -0.108 0.000 1.115 30 I CA 1.969 63.322 61.300 0.088 0.000 1.392 30 I CB -0.700 37.425 38.000 0.209 0.000 1.065 30 I HN 0.395 nan 8.210 nan 0.000 0.418 31 T N 0.362 114.841 114.554 -0.124 0.000 2.977 31 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 31 T C 1.484 176.085 174.700 -0.165 0.000 1.105 31 T CA 1.403 63.417 62.100 -0.144 0.000 1.116 31 T CB -0.475 68.310 68.868 -0.139 0.000 0.878 31 T HN 0.604 nan 8.240 nan 0.000 0.509 32 I N -4.549 115.936 120.570 -0.141 0.000 4.592 32 I HA 0.479 4.649 4.170 -0.000 0.000 0.329 32 I C 0.243 176.281 176.117 -0.132 0.000 1.309 32 I CA -1.366 59.859 61.300 -0.126 0.000 1.243 32 I CB -0.199 37.755 38.000 -0.076 0.000 1.241 32 I HN -0.016 nan 8.210 nan 0.000 0.434 33 Y N 3.303 123.470 120.300 -0.221 0.000 2.359 33 Y HA 0.405 4.954 4.550 -0.001 0.000 0.330 33 Y C 0.884 176.629 175.900 -0.258 0.000 1.143 33 Y CA -0.330 57.665 58.100 -0.174 0.000 1.318 33 Y CB 0.592 39.003 38.460 -0.082 0.000 1.234 33 Y HN 0.052 nan 8.280 nan 0.000 0.522 34 R N 5.989 126.191 120.500 -0.497 0.000 2.421 34 R HA -0.055 4.285 4.340 -0.000 0.000 0.305 34 R C -0.887 175.489 176.300 0.126 0.000 1.039 34 R CA 0.002 55.966 56.100 -0.227 0.000 1.003 34 R CB 0.168 30.329 30.300 -0.230 0.000 0.959 34 R HN 0.818 nan 8.270 nan 0.000 0.427 35 W N 3.490 124.839 121.300 0.082 0.000 2.347 35 W HA -0.056 4.603 4.660 -0.000 0.000 0.333 35 W C 0.546 177.118 176.519 0.087 0.000 1.383 35 W CA -0.338 57.069 57.345 0.104 0.000 1.283 35 W CB 0.494 29.998 29.460 0.074 0.000 1.253 35 W HN 0.536 nan 8.180 nan 0.000 0.563 36 S N 2.872 118.809 115.700 0.395 0.000 2.568 36 S HA 0.296 4.765 4.470 -0.000 0.000 0.293 36 S C 0.064 174.757 174.600 0.156 0.000 1.089 36 S CA -1.070 57.265 58.200 0.226 0.000 0.945 36 S CB 1.994 65.312 63.200 0.196 0.000 1.077 36 S HN 0.494 nan 8.310 nan 0.000 0.485 37 L N 1.820 123.110 121.223 0.113 0.000 2.042 37 L HA 0.117 4.457 4.340 -0.000 0.000 0.210 37 L C -1.133 175.797 176.870 0.101 0.000 1.076 37 L CA 1.959 56.852 54.840 0.088 0.000 0.749 37 L CB -1.584 40.524 42.059 0.082 0.000 0.893 37 L HN 0.550 nan 8.230 nan 0.000 0.432 38 P HA -0.230 nan 4.420 nan 0.000 0.216 38 P C 2.030 179.399 177.300 0.114 0.000 1.153 38 P CA 1.830 64.993 63.100 0.105 0.000 0.858 38 P CB -0.145 31.590 31.700 0.059 0.000 0.789 39 M N -1.045 118.626 119.600 0.118 0.000 2.099 39 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 39 M C 2.001 178.348 176.300 0.078 0.000 1.067 39 M CA 2.102 57.477 55.300 0.126 0.000 1.124 39 M CB -0.516 32.208 32.600 0.206 0.000 1.353 39 M HN -0.125 nan 8.290 nan 0.000 0.410 40 A N 0.301 123.131 122.820 0.016 0.000 1.940 40 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 40 A C 2.013 179.616 177.584 0.033 0.000 1.176 40 A CA 1.939 53.930 52.037 -0.077 0.000 0.631 40 A CB -0.708 18.208 19.000 -0.140 0.000 0.814 40 A HN 0.623 nan 8.150 nan 0.000 0.446 41 M N -1.377 118.296 119.600 0.122 0.000 2.254 41 M HA -0.073 4.406 4.480 -0.000 0.000 0.265 41 M C 2.457 178.938 176.300 0.302 0.000 1.066 41 M CA 1.333 56.785 55.300 0.253 0.000 1.123 41 M CB -0.163 32.597 32.600 0.266 0.000 1.388 41 M HN 0.470 nan 8.290 nan 0.000 0.425 42 S N 0.842 116.680 115.700 0.230 0.000 2.368 42 S HA -0.044 4.425 4.470 -0.000 0.000 0.224 42 S C 1.748 176.496 174.600 0.246 0.000 1.029 42 S CA 0.955 59.312 58.200 0.261 0.000 0.988 42 S CB -0.170 63.154 63.200 0.206 0.000 0.838 42 S HN 0.340 nan 8.310 nan 0.000 0.462 43 I N 0.899 121.562 120.570 0.155 0.000 2.163 43 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 43 I C 2.352 178.539 176.117 0.117 0.000 1.085 43 I CA 1.092 62.456 61.300 0.107 0.000 1.347 43 I CB -0.361 37.651 38.000 0.020 0.000 1.044 43 I HN 0.414 nan 8.210 nan 0.000 0.408 44 C N -0.757 118.609 119.300 0.109 0.000 2.440 44 C HA -0.175 4.284 4.460 -0.000 0.000 0.278 44 C C 2.728 177.872 174.990 0.256 0.000 1.295 44 C CA 0.791 59.839 59.018 0.051 0.000 1.738 44 C CB -1.431 26.171 27.740 -0.230 0.000 1.987 44 C HN 0.533 nan 8.230 nan 0.000 0.492 45 H N 0.909 120.196 119.070 0.361 0.000 2.352 45 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 45 H C 2.560 178.053 175.328 0.275 0.000 1.097 45 H CA 1.639 57.888 56.048 0.334 0.000 1.311 45 H CB -0.043 29.838 29.762 0.198 0.000 1.377 45 H HN 0.185 nan 8.280 nan 0.000 0.504 46 R N -0.270 120.392 120.500 0.269 0.000 2.082 46 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 46 R C 2.599 178.955 176.300 0.093 0.000 1.136 46 R CA 1.338 57.536 56.100 0.162 0.000 0.935 46 R CB -1.181 29.199 30.300 0.134 0.000 0.842 46 R HN 0.547 nan 8.270 nan 0.000 0.430 47 G N 0.308 109.156 108.800 0.081 0.000 2.459 47 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.217 47 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.217 47 G C 1.552 176.461 174.900 0.016 0.000 1.183 47 G CA 1.830 46.952 45.100 0.037 0.000 0.776 47 G HN 0.514 nan 8.290 nan 0.000 0.552 48 T N -0.492 114.089 114.554 0.045 0.000 2.684 48 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 48 T C 2.493 177.105 174.700 -0.146 0.000 1.036 48 T CA 1.774 63.883 62.100 0.014 0.000 1.148 48 T CB -1.034 67.928 68.868 0.156 0.000 0.863 48 T HN 0.309 nan 8.240 nan 0.000 0.436 49 G N 1.510 110.200 108.800 -0.182 0.000 2.469 49 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.219 49 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.219 49 G C 1.587 176.361 174.900 -0.209 0.000 1.150 49 G CA 0.976 45.828 45.100 -0.414 0.000 0.763 49 G HN 0.589 nan 8.290 nan 0.000 0.561 50 I N 1.027 121.542 120.570 -0.091 0.000 2.286 50 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 50 I C 3.267 179.347 176.117 -0.062 0.000 1.104 50 I CA 0.813 62.080 61.300 -0.056 0.000 1.397 50 I CB -0.201 37.789 38.000 -0.016 0.000 1.072 50 I HN 0.251 nan 8.210 nan 0.000 0.417 51 A N 0.825 123.607 122.820 -0.063 0.000 1.902 51 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 51 A C 2.135 179.676 177.584 -0.073 0.000 1.181 51 A CA 1.354 53.361 52.037 -0.050 0.000 0.623 51 A CB -0.594 18.387 19.000 -0.033 0.000 0.818 51 A HN 0.260 nan 8.150 nan 0.000 0.443 52 L N 0.045 121.192 121.223 -0.127 0.000 2.017 52 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 52 L C 2.783 179.583 176.870 -0.118 0.000 1.073 52 L CA 2.180 56.931 54.840 -0.149 0.000 0.745 52 L CB -1.350 40.559 42.059 -0.250 0.000 0.894 52 L HN 0.333 nan 8.230 nan 0.000 0.432 53 S N -0.418 115.211 115.700 -0.118 0.000 2.382 53 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 53 S C 2.147 176.720 174.600 -0.044 0.000 1.027 53 S CA 1.049 59.202 58.200 -0.078 0.000 0.991 53 S CB -0.358 62.799 63.200 -0.072 0.000 0.823 53 S HN 0.511 nan 8.310 nan 0.000 0.469 54 A N 1.564 124.361 122.820 -0.039 0.000 1.908 54 A HA 0.004 4.323 4.320 -0.000 0.000 0.218 54 A C 2.333 179.916 177.584 -0.002 0.000 1.181 54 A CA 1.860 53.887 52.037 -0.017 0.000 0.627 54 A CB -1.470 17.521 19.000 -0.015 0.000 0.818 54 A HN 0.523 nan 8.150 nan 0.000 0.445 55 G N -0.683 108.111 108.800 -0.011 0.000 2.421 55 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 55 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 55 G C 1.512 176.436 174.900 0.040 0.000 1.171 55 G CA 1.251 46.358 45.100 0.012 0.000 0.775 55 G HN 0.333 nan 8.290 nan 0.000 0.543 56 V N 0.803 120.716 119.914 -0.001 0.000 2.407 56 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 56 V C 3.088 179.225 176.094 0.072 0.000 1.055 56 V CA 2.163 64.471 62.300 0.014 0.000 1.049 56 V CB -0.358 31.440 31.823 -0.042 0.000 0.662 56 V HN 0.349 nan 8.190 nan 0.000 0.455 57 S N -0.260 115.463 115.700 0.039 0.000 2.371 57 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 57 S C 1.875 176.504 174.600 0.049 0.000 1.029 57 S CA 1.009 59.231 58.200 0.037 0.000 0.978 57 S CB -0.265 62.942 63.200 0.011 0.000 0.833 57 S HN 0.324 nan 8.310 nan 0.000 0.466 58 L N 0.545 121.801 121.223 0.055 0.000 2.042 58 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 58 L C 1.893 178.803 176.870 0.067 0.000 1.076 58 L CA 1.603 56.472 54.840 0.048 0.000 0.749 58 L CB -1.214 40.876 42.059 0.050 0.000 0.893 58 L HN 0.317 nan 8.230 nan 0.000 0.432 59 F N -0.071 119.868 119.950 -0.017 0.000 2.146 59 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 59 F C 2.253 178.046 175.800 -0.012 0.000 1.096 59 F CA 1.546 59.540 58.000 -0.011 0.000 1.275 59 F CB -0.479 38.505 39.000 -0.027 0.000 1.008 59 F HN 0.095 nan 8.300 nan 0.000 0.480 60 G N 0.018 108.902 108.800 0.141 0.000 2.394 60 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 60 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 60 G C 1.548 176.430 174.900 -0.030 0.000 1.165 60 G CA 0.810 45.942 45.100 0.052 0.000 0.784 60 G HN 0.305 nan 8.290 nan 0.000 0.535 61 L N 1.893 123.104 121.223 -0.020 0.000 2.083 61 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 61 L C 3.232 180.065 176.870 -0.061 0.000 1.083 61 L CA 2.052 56.873 54.840 -0.032 0.000 0.752 61 L CB -0.329 41.719 42.059 -0.018 0.000 0.899 61 L HN 0.370 nan 8.230 nan 0.000 0.433 62 S N -1.157 114.481 115.700 -0.104 0.000 2.406 62 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 62 S C 2.088 176.613 174.600 -0.125 0.000 1.020 62 S CA 0.588 58.711 58.200 -0.128 0.000 0.965 62 S CB -0.660 62.433 63.200 -0.178 0.000 0.798 62 S HN 0.327 nan 8.310 nan 0.000 0.488 63 A N 1.072 123.785 122.820 -0.178 0.000 2.125 63 A HA 0.236 4.556 4.320 -0.000 0.000 0.219 63 A C 2.077 179.629 177.584 -0.054 0.000 1.156 63 A CA 0.893 52.855 52.037 -0.126 0.000 0.671 63 A CB -0.533 18.371 19.000 -0.160 0.000 0.794 63 A HN 0.551 nan 8.150 nan 0.000 0.459 64 L N -2.003 119.192 121.223 -0.046 0.000 2.467 64 L HA 0.213 4.553 4.340 -0.000 0.000 0.213 64 L C 1.831 178.690 176.870 -0.018 0.000 1.053 64 L CA 0.363 55.188 54.840 -0.025 0.000 0.847 64 L CB 0.100 42.146 42.059 -0.021 0.000 1.075 64 L HN 0.308 nan 8.230 nan 0.000 0.479 65 L N -0.595 120.613 121.223 -0.025 0.000 2.590 65 L HA 0.224 4.564 4.340 -0.000 0.000 0.227 65 L C 0.161 177.024 176.870 -0.012 0.000 1.099 65 L CA 0.009 54.838 54.840 -0.018 0.000 0.872 65 L CB 0.503 42.548 42.059 -0.023 0.000 1.088 65 L HN 0.069 nan 8.230 nan 0.000 0.479 66 L N 0.984 122.202 121.223 -0.008 0.000 2.334 66 L HA 0.478 4.818 4.340 -0.000 0.000 0.273 66 L C -2.053 174.861 176.870 0.073 0.000 1.013 66 L CA -1.864 52.987 54.840 0.019 0.000 0.816 66 L CB 1.631 43.675 42.059 -0.026 0.000 1.278 66 L HN -0.153 nan 8.230 nan 0.000 0.431 67 P HA 0.334 nan 4.420 nan 0.000 0.274 67 P C 0.016 177.354 177.300 0.062 0.000 1.237 67 P CA 0.205 63.344 63.100 0.065 0.000 0.793 67 P CB 1.144 32.873 31.700 0.048 0.000 0.977 68 G N 1.834 110.621 108.800 -0.022 0.000 2.828 68 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.463 68 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.463 68 G C -0.586 174.223 174.900 -0.152 0.000 1.394 68 G CA -0.233 44.792 45.100 -0.125 0.000 0.862 68 G HN 1.004 nan 8.290 nan 0.000 0.540 69 N N -1.492 117.089 118.700 -0.198 0.000 2.502 69 N HA 0.670 5.410 4.740 -0.000 0.000 0.280 69 N C 0.939 176.380 175.510 -0.115 0.000 1.223 69 N CA -0.302 52.692 53.050 -0.094 0.000 0.966 69 N CB 0.517 38.986 38.487 -0.029 0.000 1.203 69 N HN 0.649 nan 8.380 nan 0.000 0.565 70 F N 0.081 119.988 119.950 -0.072 0.000 2.126 70 F HA -0.098 4.428 4.527 -0.000 0.000 0.299 70 F C 1.929 177.719 175.800 -0.016 0.000 1.096 70 F CA 1.659 59.665 58.000 0.009 0.000 1.255 70 F CB -0.207 38.840 39.000 0.078 0.000 0.997 70 F HN 0.622 nan 8.300 nan 0.000 0.479 71 E N -0.523 119.642 120.200 -0.059 0.000 2.114 71 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 71 E C 2.425 178.899 176.600 -0.209 0.000 1.008 71 E CA 1.678 57.995 56.400 -0.139 0.000 0.810 71 E CB -0.489 29.187 29.700 -0.041 0.000 0.739 71 E HN 0.439 nan 8.360 nan 0.000 0.456 72 S N -0.251 115.306 115.700 -0.238 0.000 2.370 72 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 72 S C 1.692 176.146 174.600 -0.244 0.000 1.033 72 S CA 1.569 59.613 58.200 -0.261 0.000 1.011 72 S CB -0.296 62.698 63.200 -0.344 0.000 0.852 72 S HN 0.409 nan 8.310 nan 0.000 0.457 73 H N 0.196 119.167 119.070 -0.166 0.000 2.470 73 H HA 0.213 4.769 4.556 -0.000 0.000 0.289 73 H C 2.101 177.281 175.328 -0.246 0.000 1.033 73 H CA 1.008 56.951 56.048 -0.175 0.000 1.331 73 H CB -0.015 29.663 29.762 -0.140 0.000 1.414 73 H HN 0.274 nan 8.280 nan 0.000 0.545 74 L N 0.636 121.676 121.223 -0.304 0.000 2.027 74 L HA -0.160 4.179 4.340 -0.000 0.000 0.206 74 L C 2.242 179.032 176.870 -0.134 0.000 1.074 74 L CA 1.023 55.691 54.840 -0.286 0.000 0.745 74 L CB -0.126 41.703 42.059 -0.384 0.000 0.898 74 L HN 0.323 nan 8.230 nan 0.000 0.433 75 E N -0.080 120.051 120.200 -0.116 0.000 2.267 75 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 75 E C 2.111 178.686 176.600 -0.041 0.000 0.998 75 E CA 1.007 57.367 56.400 -0.067 0.000 0.830 75 E CB -0.168 29.494 29.700 -0.063 0.000 0.751 75 E HN 0.322 nan 8.360 nan 0.000 0.491 76 L N -0.183 121.020 121.223 -0.033 0.000 2.109 76 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 76 L C 2.284 179.149 176.870 -0.008 0.000 1.086 76 L CA 0.780 55.617 54.840 -0.006 0.000 0.760 76 L CB -0.122 41.955 42.059 0.029 0.000 0.910 76 L HN -0.073 nan 8.230 nan 0.000 0.437 77 V N -0.777 119.125 119.914 -0.019 0.000 2.358 77 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 77 V C 2.388 178.478 176.094 -0.007 0.000 1.047 77 V CA 1.639 63.933 62.300 -0.011 0.000 1.035 77 V CB -0.616 31.197 31.823 -0.016 0.000 0.658 77 V HN 0.402 nan 8.190 nan 0.000 0.452 78 K N 0.991 121.381 120.400 -0.016 0.000 2.209 78 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 78 K C 2.194 178.791 176.600 -0.005 0.000 1.048 78 K CA 1.616 57.897 56.287 -0.009 0.000 0.940 78 K CB -0.238 32.252 32.500 -0.016 0.000 0.729 78 K HN 0.649 nan 8.250 nan 0.000 0.451 79 S N 0.788 116.484 115.700 -0.007 0.000 2.558 79 S HA -0.012 4.458 4.470 -0.000 0.000 0.217 79 S C 1.772 176.372 174.600 -0.000 0.000 0.975 79 S CA 0.041 58.239 58.200 -0.004 0.000 0.912 79 S CB -0.259 62.938 63.200 -0.006 0.000 0.776 79 S HN 0.334 nan 8.310 nan 0.000 0.526 80 L N 1.291 122.515 121.223 0.002 0.000 2.456 80 L HA 0.230 4.570 4.340 -0.000 0.000 0.224 80 L C -0.258 176.615 176.870 0.006 0.000 1.148 80 L CA 0.169 55.012 54.840 0.005 0.000 0.825 80 L CB -0.671 41.392 42.059 0.007 0.000 0.937 80 L HN 0.445 nan 8.230 nan 0.000 0.450 81 C N 0.623 119.927 119.300 0.006 0.000 1.781 81 C HA -0.140 4.320 4.460 -0.000 0.000 0.252 81 C C 0.374 175.371 174.990 0.012 0.000 0.701 81 C CA -0.533 58.489 59.018 0.007 0.000 3.125 81 C CB -2.387 25.357 27.740 0.006 0.000 1.781 81 C HN 0.608 nan 8.230 nan 0.000 0.294 82 L N 2.742 123.974 121.223 0.014 0.000 2.505 82 L HA 0.516 4.855 4.340 -0.000 0.000 0.279 82 L C 1.221 178.105 176.870 0.025 0.000 1.211 82 L CA 0.995 55.848 54.840 0.021 0.000 1.059 82 L CB -0.737 41.336 42.059 0.023 0.000 1.340 82 L HN 0.799 nan 8.230 nan 0.000 0.447 83 G N 3.200 112.015 108.800 0.025 0.000 2.265 83 G HA2 0.229 4.189 3.960 -0.000 0.000 0.240 83 G HA3 0.229 4.189 3.960 -0.000 0.000 0.240 83 G C -1.306 173.615 174.900 0.035 0.000 1.270 83 G CA -0.582 44.533 45.100 0.025 0.000 0.901 83 G HN 0.518 nan 8.290 nan 0.000 0.507 84 P HA -0.163 nan 4.420 nan 0.000 0.208 84 P C 1.906 179.239 177.300 0.055 0.000 1.189 84 P CA 2.430 65.551 63.100 0.034 0.000 0.931 84 P CB -0.261 31.445 31.700 0.011 0.000 0.783 85 T N -1.822 112.750 114.554 0.029 0.000 3.035 85 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 85 T C 1.840 176.598 174.700 0.096 0.000 1.109 85 T CA 0.416 62.541 62.100 0.042 0.000 1.119 85 T CB -0.907 67.941 68.868 -0.034 0.000 0.900 85 T HN -0.100 nan 8.240 nan 0.000 0.503 86 L N -0.006 121.257 121.223 0.067 0.000 2.217 86 L HA 0.288 4.627 4.340 -0.000 0.000 0.211 86 L C 1.984 178.905 176.870 0.086 0.000 1.107 86 L CA 0.990 55.869 54.840 0.065 0.000 0.783 86 L CB -0.480 41.603 42.059 0.040 0.000 0.919 86 L HN 0.161 nan 8.230 nan 0.000 0.442 87 I N -2.264 118.367 120.570 0.101 0.000 2.480 87 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 87 I C 2.089 178.288 176.117 0.137 0.000 1.124 87 I CA 0.862 62.222 61.300 0.101 0.000 1.444 87 I CB -0.275 37.778 38.000 0.088 0.000 1.098 87 I HN 0.284 nan 8.210 nan 0.000 0.428 88 Y N 0.899 121.228 120.300 0.049 0.000 2.256 88 Y HA -0.301 4.249 4.550 -0.000 0.000 0.288 88 Y C 2.465 178.423 175.900 0.098 0.000 1.155 88 Y CA 2.187 60.330 58.100 0.070 0.000 1.203 88 Y CB -0.467 38.018 38.460 0.042 0.000 0.980 88 Y HN 0.109 nan 8.280 nan 0.000 0.530 89 T N 0.275 114.949 114.554 0.201 0.000 2.777 89 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 89 T C 2.122 176.887 174.700 0.107 0.000 1.040 89 T CA 1.370 63.548 62.100 0.131 0.000 1.141 89 T CB -0.705 68.216 68.868 0.088 0.000 0.868 89 T HN 0.483 nan 8.240 nan 0.000 0.444 90 A N 1.731 124.599 122.820 0.080 0.000 1.877 90 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 90 A C 2.267 179.879 177.584 0.047 0.000 1.186 90 A CA 1.586 53.661 52.037 0.063 0.000 0.620 90 A CB -0.458 18.574 19.000 0.055 0.000 0.822 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 K N -1.554 118.857 120.400 0.018 0.000 2.009 91 K HA -0.166 4.153 4.320 -0.000 0.000 0.210 91 K C 1.797 178.373 176.600 -0.039 0.000 1.049 91 K CA 1.756 58.025 56.287 -0.030 0.000 0.929 91 K CB -0.396 32.054 32.500 -0.083 0.000 0.714 91 K HN 0.475 nan 8.250 nan 0.000 0.440 92 F N 1.100 120.912 119.950 -0.229 0.000 2.069 92 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 92 F C 2.138 177.936 175.800 -0.004 0.000 1.113 92 F CA 2.037 59.943 58.000 -0.157 0.000 1.214 92 F CB -0.688 38.194 39.000 -0.198 0.000 0.978 92 F HN 0.062 nan 8.300 nan 0.000 0.474 93 G N -0.021 108.889 108.800 0.183 0.000 2.559 93 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 93 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 93 G C 1.471 176.399 174.900 0.047 0.000 1.126 93 G CA 0.793 45.959 45.100 0.109 0.000 0.778 93 G HN 0.362 nan 8.290 nan 0.000 0.543 94 I N -0.160 120.418 120.570 0.013 0.000 2.628 94 I HA 0.096 4.266 4.170 -0.000 0.000 0.255 94 I C 2.465 178.556 176.117 -0.044 0.000 1.119 94 I CA 0.600 61.894 61.300 -0.011 0.000 1.448 94 I CB -0.186 37.807 38.000 -0.012 0.000 1.133 94 I HN 0.076 nan 8.210 nan 0.000 0.438 95 V N -0.143 119.725 119.914 -0.076 0.000 3.506 95 V HA -0.096 4.024 4.120 -0.000 0.000 0.263 95 V C 2.089 178.106 176.094 -0.129 0.000 1.203 95 V CA 0.453 62.689 62.300 -0.106 0.000 1.133 95 V CB -0.117 31.641 31.823 -0.108 0.000 0.802 95 V HN 0.200 nan 8.190 nan 0.000 0.459 96 F N 2.440 122.192 119.950 -0.330 0.000 2.102 96 F HA -0.013 4.513 4.527 -0.000 0.000 0.298 96 F C -0.236 175.501 175.800 -0.105 0.000 1.105 96 F CA 2.008 59.807 58.000 -0.335 0.000 1.239 96 F CB -1.194 37.498 39.000 -0.512 0.000 0.991 96 F HN 0.289 nan 8.300 nan 0.000 0.474 97 P HA -0.160 nan 4.420 nan 0.000 0.217 97 P C 2.275 179.553 177.300 -0.038 0.000 1.150 97 P CA 1.280 64.384 63.100 0.008 0.000 0.832 97 P CB -0.099 31.614 31.700 0.021 0.000 0.787 98 L N -1.430 119.740 121.223 -0.089 0.000 1.976 98 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 98 L C 2.252 179.029 176.870 -0.155 0.000 1.071 98 L CA 1.896 56.661 54.840 -0.125 0.000 0.746 98 L CB -0.543 41.431 42.059 -0.141 0.000 0.890 98 L HN -0.029 nan 8.230 nan 0.000 0.432 99 M N -1.220 118.271 119.600 -0.181 0.000 2.086 99 M HA -0.270 4.210 4.480 -0.000 0.000 0.261 99 M C 2.213 178.427 176.300 -0.144 0.000 1.067 99 M CA 1.645 56.814 55.300 -0.219 0.000 1.116 99 M CB -1.547 31.017 32.600 -0.059 0.000 1.348 99 M HN 0.275 nan 8.290 nan 0.000 0.407 100 Y N 0.452 120.616 120.300 -0.226 0.000 2.014 100 Y HA -0.362 4.188 4.550 -0.001 0.000 0.272 100 Y C 2.714 178.602 175.900 -0.020 0.000 1.164 100 Y CA 2.716 60.727 58.100 -0.147 0.000 1.114 100 Y CB -1.005 37.288 38.460 -0.277 0.000 0.961 100 Y HN 0.411 nan 8.280 nan 0.000 0.489 101 H N -0.778 118.232 119.070 -0.101 0.000 2.387 101 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 101 H C 2.048 177.263 175.328 -0.189 0.000 1.099 101 H CA 2.322 58.267 56.048 -0.171 0.000 1.315 101 H CB -0.233 29.404 29.762 -0.209 0.000 1.380 101 H HN 0.433 nan 8.280 nan 0.000 0.513 102 T N -0.455 114.002 114.554 -0.162 0.000 2.595 102 T HA -0.224 4.126 4.350 -0.000 0.000 0.264 102 T C 1.631 176.103 174.700 -0.380 0.000 1.058 102 T CA 1.766 63.660 62.100 -0.343 0.000 1.166 102 T CB -0.693 67.811 68.868 -0.607 0.000 0.863 102 T HN 0.519 nan 8.240 nan 0.000 0.415 103 W N 1.831 123.006 121.300 -0.208 0.000 2.335 103 W HA -0.064 4.596 4.660 -0.001 0.000 0.311 103 W C 2.658 178.985 176.519 -0.321 0.000 1.213 103 W CA 0.580 57.779 57.345 -0.243 0.000 1.274 103 W CB -0.519 28.798 29.460 -0.239 0.000 1.148 103 W HN 0.277 nan 8.180 nan 0.000 0.498 104 N N 0.470 119.037 118.700 -0.221 0.000 2.289 104 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 104 N C 1.901 177.214 175.510 -0.328 0.000 1.016 104 N CA 1.328 54.166 53.050 -0.353 0.000 0.872 104 N CB -0.443 37.743 38.487 -0.503 0.000 0.973 104 N HN 0.224 nan 8.380 nan 0.000 0.433 105 G N 1.397 110.084 108.800 -0.189 0.000 2.402 105 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 105 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 105 G C 1.648 176.443 174.900 -0.175 0.000 1.162 105 G CA 0.338 45.352 45.100 -0.143 0.000 0.777 105 G HN 0.268 nan 8.290 nan 0.000 0.539 106 I N 0.058 120.528 120.570 -0.166 0.000 2.179 106 I HA -0.174 3.995 4.170 -0.000 0.000 0.242 106 I C 2.832 178.790 176.117 -0.263 0.000 1.088 106 I CA 1.276 62.489 61.300 -0.146 0.000 1.357 106 I CB -0.283 37.692 38.000 -0.041 0.000 1.051 106 I HN 0.113 nan 8.210 nan 0.000 0.409 107 R N 0.162 120.423 120.500 -0.399 0.000 2.105 107 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 107 R C 2.331 177.882 176.300 -1.248 0.000 1.135 107 R CA 1.776 57.424 56.100 -0.752 0.000 0.967 107 R CB -0.313 29.523 30.300 -0.775 0.000 0.861 107 R HN 0.421 nan 8.270 nan 0.000 0.442 108 H N -0.132 118.364 119.070 -0.957 0.000 2.319 108 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 108 H C 2.033 177.184 175.328 -0.296 0.000 1.092 108 H CA 2.144 57.808 56.048 -0.641 0.000 1.302 108 H CB -0.014 29.483 29.762 -0.441 0.000 1.373 108 H HN 0.140 nan 8.280 nan 0.000 0.497 109 L N -0.152 120.998 121.223 -0.123 0.000 2.046 109 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 109 L C 2.181 179.022 176.870 -0.048 0.000 1.077 109 L CA 1.076 55.882 54.840 -0.056 0.000 0.747 109 L CB -0.349 41.672 42.059 -0.064 0.000 0.896 109 L HN 0.335 nan 8.230 nan 0.000 0.432 110 I N -1.500 118.989 120.570 -0.135 0.000 2.286 110 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 110 I C 2.318 178.482 176.117 0.077 0.000 1.115 110 I CA 1.121 62.381 61.300 -0.067 0.000 1.392 110 I CB -0.381 37.547 38.000 -0.120 0.000 1.065 110 I HN 0.359 nan 8.210 nan 0.000 0.418 111 W N 1.379 122.658 121.300 -0.036 0.000 2.358 111 W HA -0.165 4.495 4.660 -0.000 0.000 0.303 111 W C 2.297 178.810 176.519 -0.009 0.000 1.208 111 W CA 0.690 58.013 57.345 -0.036 0.000 1.274 111 W CB -1.401 28.019 29.460 -0.068 0.000 1.138 111 W HN 0.211 nan 8.180 nan 0.000 0.515 112 D N -0.221 120.315 120.400 0.226 0.000 2.221 112 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 112 D C 2.205 178.559 176.300 0.089 0.000 0.982 112 D CA 0.931 55.011 54.000 0.134 0.000 0.857 112 D CB -0.412 40.444 40.800 0.093 0.000 0.934 112 D HN 0.010 nan 8.370 nan 0.000 0.475 113 L N -0.477 120.795 121.223 0.082 0.000 2.217 113 L HA 0.056 4.395 4.340 -0.000 0.000 0.211 113 L C 1.773 178.679 176.870 0.060 0.000 1.107 113 L CA 1.535 56.408 54.840 0.056 0.000 0.783 113 L CB -0.887 41.196 42.059 0.041 0.000 0.919 113 L HN 0.269 nan 8.230 nan 0.000 0.442 114 G N -0.624 108.228 108.800 0.088 0.000 2.168 114 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.197 114 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.197 114 G C 0.350 175.295 174.900 0.075 0.000 0.997 114 G CA -0.240 44.902 45.100 0.069 0.000 0.658 114 G HN 0.356 nan 8.290 nan 0.000 0.513 115 K N -0.201 120.268 120.400 0.116 0.000 2.166 115 K HA 0.624 4.943 4.320 -0.000 0.000 0.245 115 K C 1.184 177.900 176.600 0.192 0.000 0.967 115 K CA -0.517 55.836 56.287 0.111 0.000 0.863 115 K CB 1.818 34.366 32.500 0.080 0.000 1.107 115 K HN 1.219 nan 8.250 nan 0.000 0.436 116 G N 0.974 109.856 108.800 0.137 0.000 2.153 116 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.252 116 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.252 116 G C 0.168 175.133 174.900 0.109 0.000 0.994 116 G CA -0.019 45.184 45.100 0.173 0.000 0.698 116 G HN 0.512 nan 8.290 nan 0.000 0.521 117 L N 1.785 123.005 121.223 -0.006 0.000 2.928 117 L HA 0.356 4.695 4.340 -0.000 0.000 0.236 117 L C 1.359 178.159 176.870 -0.117 0.000 1.290 117 L CA 0.549 55.292 54.840 -0.162 0.000 1.099 117 L CB 0.061 42.011 42.059 -0.181 0.000 1.437 117 L HN 0.471 nan 8.230 nan 0.000 0.493 118 T N -5.045 109.471 114.554 -0.063 0.000 2.942 118 T HA 0.355 4.704 4.350 -0.000 0.000 0.289 118 T C 1.411 176.086 174.700 -0.042 0.000 1.044 118 T CA -0.850 61.221 62.100 -0.048 0.000 1.023 118 T CB 1.861 70.717 68.868 -0.020 0.000 1.123 118 T HN -0.163 nan 8.240 nan 0.000 0.512 119 I N 0.942 121.492 120.570 -0.033 0.000 2.286 119 I HA 0.012 4.181 4.170 -0.000 0.000 0.248 119 I C -0.771 175.347 176.117 0.001 0.000 1.115 119 I CA 0.317 61.606 61.300 -0.019 0.000 1.392 119 I CB -2.567 35.426 38.000 -0.011 0.000 1.065 119 I HN 0.538 nan 8.210 nan 0.000 0.418 120 P HA -0.149 nan 4.420 nan 0.000 0.214 120 P C 1.757 179.071 177.300 0.023 0.000 1.162 120 P CA 1.391 64.499 63.100 0.013 0.000 0.879 120 P CB -0.107 31.599 31.700 0.010 0.000 0.786 121 Q N -1.176 118.639 119.800 0.026 0.000 2.170 121 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 121 Q C 2.034 178.081 176.000 0.079 0.000 0.976 121 Q CA 0.916 56.748 55.803 0.049 0.000 0.858 121 Q CB -0.695 28.076 28.738 0.055 0.000 0.907 121 Q HN 0.174 nan 8.270 nan 0.000 0.433 122 L N 0.187 121.445 121.223 0.059 0.000 2.027 122 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 122 L C 2.234 179.158 176.870 0.089 0.000 1.074 122 L CA 1.887 56.776 54.840 0.082 0.000 0.745 122 L CB -0.648 41.410 42.059 -0.003 0.000 0.898 122 L HN 0.183 nan 8.230 nan 0.000 0.433 123 T N -1.743 112.845 114.554 0.057 0.000 2.777 123 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 123 T C 1.797 176.526 174.700 0.049 0.000 1.040 123 T CA 1.231 63.364 62.100 0.054 0.000 1.141 123 T CB -0.208 68.684 68.868 0.041 0.000 0.868 123 T HN 0.366 nan 8.240 nan 0.000 0.444 124 Q N 1.349 121.174 119.800 0.041 0.000 1.967 124 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 124 Q C 2.857 178.871 176.000 0.023 0.000 0.985 124 Q CA 1.880 57.700 55.803 0.027 0.000 0.839 124 Q CB -0.402 28.349 28.738 0.021 0.000 0.906 124 Q HN 0.675 nan 8.270 nan 0.000 0.423 125 S N 0.226 115.950 115.700 0.040 0.000 2.400 125 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 125 S C 1.981 176.587 174.600 0.011 0.000 1.025 125 S CA 1.148 59.361 58.200 0.021 0.000 0.993 125 S CB -0.941 62.292 63.200 0.055 0.000 0.808 125 S HN 0.485 nan 8.310 nan 0.000 0.478 126 G N 1.830 110.664 108.800 0.056 0.000 2.511 126 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 126 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 126 G C 1.465 176.389 174.900 0.039 0.000 1.218 126 G CA 1.141 46.278 45.100 0.063 0.000 0.788 126 G HN 0.473 nan 8.290 nan 0.000 0.560 127 V N 0.548 120.484 119.914 0.037 0.000 2.317 127 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 127 V C 3.082 179.171 176.094 -0.009 0.000 1.065 127 V CA 1.782 64.097 62.300 0.025 0.000 1.049 127 V CB -0.676 31.160 31.823 0.021 0.000 0.651 127 V HN 0.238 nan 8.190 nan 0.000 0.450 128 V N -0.596 119.297 119.914 -0.036 0.000 2.287 128 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 128 V C 2.401 178.409 176.094 -0.144 0.000 1.053 128 V CA 2.030 64.276 62.300 -0.091 0.000 1.027 128 V CB -0.437 31.326 31.823 -0.100 0.000 0.646 128 V HN 0.417 nan 8.190 nan 0.000 0.447 129 V N -0.541 119.303 119.914 -0.116 0.000 2.287 129 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 129 V C 2.405 178.448 176.094 -0.085 0.000 1.053 129 V CA 1.791 64.009 62.300 -0.137 0.000 1.027 129 V CB -0.584 31.170 31.823 -0.115 0.000 0.646 129 V HN 0.383 nan 8.190 nan 0.000 0.447 130 L N -0.609 120.622 121.223 0.013 0.000 2.042 130 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 130 L C 2.251 179.139 176.870 0.031 0.000 1.076 130 L CA 1.861 56.751 54.840 0.083 0.000 0.749 130 L CB -0.966 41.160 42.059 0.112 0.000 0.893 130 L HN 0.216 nan 8.230 nan 0.000 0.432 131 I N -1.089 119.462 120.570 -0.032 0.000 2.252 131 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 131 I C 2.491 178.532 176.117 -0.126 0.000 1.102 131 I CA 1.142 62.412 61.300 -0.049 0.000 1.385 131 I CB -1.013 36.950 38.000 -0.061 0.000 1.064 131 I HN 0.223 nan 8.210 nan 0.000 0.414 132 L N 0.019 121.063 121.223 -0.299 0.000 2.131 132 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 132 L C 2.516 179.166 176.870 -0.366 0.000 1.092 132 L CA 1.295 55.786 54.840 -0.582 0.000 0.759 132 L CB -0.910 40.371 42.059 -1.296 0.000 0.903 132 L HN 0.222 nan 8.230 nan 0.000 0.435 133 T N -0.532 113.934 114.554 -0.147 0.000 2.701 133 T HA -0.145 4.205 4.350 -0.000 0.000 0.263 133 T C 2.029 176.770 174.700 0.068 0.000 1.040 133 T CA 1.424 63.561 62.100 0.061 0.000 1.147 133 T CB -0.234 68.634 68.868 0.001 0.000 0.865 133 T HN 0.049 nan 8.240 nan 0.000 0.426 134 V N 1.723 121.720 119.914 0.137 0.000 2.287 134 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 134 V C 2.488 178.714 176.094 0.221 0.000 1.053 134 V CA 1.647 64.112 62.300 0.275 0.000 1.027 134 V CB -0.788 31.190 31.823 0.259 0.000 0.646 134 V HN 0.414 nan 8.190 nan 0.000 0.447 135 L N 0.731 122.024 121.223 0.117 0.000 2.072 135 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 135 L C 2.661 179.606 176.870 0.125 0.000 1.079 135 L CA 1.738 56.638 54.840 0.100 0.000 0.752 135 L CB -0.721 41.352 42.059 0.024 0.000 0.906 135 L HN 0.523 nan 8.230 nan 0.000 0.436 136 S N -1.918 113.866 115.700 0.140 0.000 2.453 136 S HA -0.075 4.394 4.470 -0.000 0.000 0.231 136 S C 2.004 176.688 174.600 0.140 0.000 1.005 136 S CA 0.991 59.309 58.200 0.196 0.000 0.949 136 S CB -0.112 63.328 63.200 0.400 0.000 0.774 136 S HN 0.248 nan 8.310 nan 0.000 0.510 137 S N 1.001 116.773 115.700 0.121 0.000 2.395 137 S HA 0.102 4.572 4.470 -0.000 0.000 0.225 137 S C 1.856 176.549 174.600 0.155 0.000 1.027 137 S CA 0.834 59.053 58.200 0.030 0.000 0.965 137 S CB -0.297 62.858 63.200 -0.077 0.000 0.812 137 S HN 0.414 nan 8.310 nan 0.000 0.482 138 V N 1.507 121.601 119.914 0.301 0.000 2.379 138 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 138 V C 2.580 178.836 176.094 0.270 0.000 1.044 138 V CA 1.868 64.400 62.300 0.386 0.000 1.036 138 V CB -1.288 30.750 31.823 0.358 0.000 0.664 138 V HN 0.558 nan 8.190 nan 0.000 0.453 139 G N -0.411 108.502 108.800 0.188 0.000 2.418 139 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.217 139 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.217 139 G C 1.612 176.581 174.900 0.115 0.000 1.158 139 G CA 0.916 46.101 45.100 0.143 0.000 0.771 139 G HN 0.447 nan 8.290 nan 0.000 0.545 140 L N 0.547 121.821 121.223 0.086 0.000 2.056 140 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 140 L C 3.367 180.251 176.870 0.024 0.000 1.078 140 L CA 0.891 55.756 54.840 0.042 0.000 0.749 140 L CB -0.278 41.786 42.059 0.009 0.000 0.901 140 L HN 0.301 nan 8.230 nan 0.000 0.433 141 A N -0.162 122.655 122.820 -0.005 0.000 2.019 141 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 141 A C 2.436 180.061 177.584 0.068 0.000 1.164 141 A CA 1.541 53.510 52.037 -0.113 0.000 0.644 141 A CB -0.547 18.153 19.000 -0.500 0.000 0.805 141 A HN 0.404 nan 8.150 nan 0.000 0.449 142 A N -0.738 122.205 122.820 0.204 0.000 2.014 142 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 142 A C 1.507 179.179 177.584 0.146 0.000 1.163 142 A CA 0.547 52.735 52.037 0.253 0.000 0.652 142 A CB -0.403 18.738 19.000 0.233 0.000 0.808 142 A HN 0.547 nan 8.150 nan 0.000 0.449 143 M N 0.000 119.661 119.600 0.101 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 143 M CA 0.000 55.343 55.300 0.071 0.000 0.988 143 M CB 0.000 32.630 32.600 0.050 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411