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 3d0j_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKPDIYENN REGILcVYKN EKWLVcIKNW KPDNDIEGIA HLEIHHSTDE DATA SEQUENCE QFILSAGKAI LITAEKENDK FNIELTLXEK GKVYNVPAEC WFYSITQKDT DATA SEQUENCE KXXYVQDSNC SXDNSDFCDL SKEEIEYIQT NARKLFEK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.580 177.584 -0.006 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 0 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 3 P HA 0.127 nan 4.420 nan 0.000 0.272 3 P C -0.946 176.277 177.300 -0.129 0.000 1.230 3 P CA -0.186 62.864 63.100 -0.082 0.000 0.788 3 P CB 0.450 32.096 31.700 -0.091 0.000 0.949 4 D N 0.964 121.255 120.400 -0.181 0.000 2.382 4 D HA 0.241 4.877 4.640 -0.007 0.000 0.245 4 D C 0.190 176.143 176.300 -0.578 0.000 1.120 4 D CA 0.365 54.170 54.000 -0.326 0.000 0.890 4 D CB 1.024 41.641 40.800 -0.304 0.000 1.201 4 D HN 0.269 nan 8.370 nan 0.000 0.433 5 I N 2.376 122.644 120.570 -0.503 0.000 2.418 5 I HA 0.195 4.361 4.170 -0.007 0.000 0.287 5 I C -1.001 174.949 176.117 -0.279 0.000 1.008 5 I CA -0.849 60.228 61.300 -0.372 0.000 1.104 5 I CB 0.920 38.830 38.000 -0.151 0.000 1.264 5 I HN 0.143 nan 8.210 nan 0.000 0.438 6 Y N 4.409 124.723 120.300 0.025 0.000 2.429 6 Y HA 0.596 5.142 4.550 -0.007 0.000 0.342 6 Y C 0.126 176.039 175.900 0.021 0.000 1.004 6 Y CA -1.244 56.872 58.100 0.026 0.000 1.075 6 Y CB 1.623 40.104 38.460 0.035 0.000 1.214 6 Y HN 0.549 nan 8.280 nan 0.000 0.455 7 E N 0.687 120.998 120.200 0.186 0.000 2.429 7 E HA 0.543 4.889 4.350 -0.007 0.000 0.276 7 E C -1.820 174.831 176.600 0.086 0.000 0.953 7 E CA -1.252 55.214 56.400 0.110 0.000 0.787 7 E CB 2.520 32.266 29.700 0.076 0.000 1.307 7 E HN 0.383 nan 8.360 nan 0.000 0.458 8 N N 0.587 119.327 118.700 0.067 0.000 2.461 8 N HA 0.282 5.018 4.740 -0.007 0.000 0.284 8 N C -1.559 173.987 175.510 0.059 0.000 1.049 8 N CA -0.504 52.580 53.050 0.056 0.000 0.889 8 N CB 1.178 39.693 38.487 0.048 0.000 1.365 8 N HN 0.645 nan 8.380 nan 0.000 0.499 9 N N 1.272 120.005 118.700 0.055 0.000 2.214 9 N HA 0.232 4.968 4.740 -0.007 0.000 0.214 9 N C -0.307 175.239 175.510 0.061 0.000 1.132 9 N CA -0.179 52.904 53.050 0.055 0.000 0.856 9 N CB 0.724 39.237 38.487 0.045 0.000 1.020 9 N HN 0.292 nan 8.380 nan 0.000 0.509 10 R N 0.713 121.252 120.500 0.065 0.000 2.691 10 R HA 0.244 4.580 4.340 -0.007 0.000 0.259 10 R C -0.029 176.329 176.300 0.097 0.000 1.048 10 R CA -0.722 55.421 56.100 0.072 0.000 1.086 10 R CB 1.062 31.396 30.300 0.058 0.000 1.166 10 R HN 0.178 nan 8.270 nan 0.000 0.526 11 E N 0.312 120.578 120.200 0.110 0.000 2.413 11 E HA 0.163 4.509 4.350 -0.007 0.000 0.263 11 E C 0.434 177.092 176.600 0.095 0.000 1.015 11 E CA 0.998 57.483 56.400 0.140 0.000 0.916 11 E CB 0.471 30.256 29.700 0.142 0.000 0.947 11 E HN 0.673 nan 8.360 nan 0.000 0.440 12 G N 3.407 112.262 108.800 0.090 0.000 2.528 12 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.262 12 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.262 12 G C -0.193 174.760 174.900 0.090 0.000 1.200 12 G CA -0.069 45.069 45.100 0.064 0.000 0.951 12 G HN 0.646 nan 8.290 nan 0.000 0.566 13 I N 0.541 121.169 120.570 0.098 0.000 2.385 13 I HA 0.609 4.775 4.170 -0.007 0.000 0.294 13 I C -0.130 176.019 176.117 0.054 0.000 0.988 13 I CA -0.623 60.740 61.300 0.106 0.000 1.265 13 I CB 1.564 39.675 38.000 0.185 0.000 1.388 13 I HN 0.529 nan 8.210 nan 0.000 0.480 14 L N 7.045 128.273 121.223 0.008 0.000 2.376 14 L HA 0.482 4.818 4.340 -0.007 0.000 0.275 14 L C -1.020 175.798 176.870 -0.087 0.000 0.987 14 L CA -0.058 54.769 54.840 -0.021 0.000 0.828 14 L CB 1.353 43.407 42.059 -0.009 0.000 1.249 14 L HN 0.629 nan 8.230 nan 0.000 0.409 15 c N 4.931 123.473 118.600 -0.098 0.000 2.281 15 c HA 0.386 4.953 4.570 -0.007 0.000 0.336 15 c C 1.757 175.729 174.090 -0.196 0.000 1.217 15 c CA -0.405 55.831 56.329 -0.155 0.000 1.730 15 c CB 0.017 42.455 42.510 -0.121 0.000 2.338 15 c HN 0.729 nan 8.230 nan 0.000 0.521 16 V N 1.198 120.957 119.914 -0.257 0.000 3.307 16 V HA 0.225 4.341 4.120 -0.007 0.000 0.253 16 V C 0.118 175.791 176.094 -0.702 0.000 1.149 16 V CA 0.658 62.673 62.300 -0.474 0.000 1.112 16 V CB -0.572 30.980 31.823 -0.451 0.000 0.777 16 V HN 0.740 nan 8.190 nan 0.000 0.464 17 Y N 1.017 121.028 120.300 -0.482 0.000 2.470 17 Y HA 0.708 5.254 4.550 -0.007 0.000 0.341 17 Y C -0.696 175.058 175.900 -0.244 0.000 1.021 17 Y CA -1.260 56.628 58.100 -0.353 0.000 1.025 17 Y CB 1.785 40.151 38.460 -0.158 0.000 1.266 17 Y HN 0.166 nan 8.280 nan 0.000 0.448 18 K N 4.887 124.628 120.400 -1.098 0.000 2.571 18 K HA 0.379 4.695 4.320 -0.007 0.000 0.252 18 K C -1.714 174.342 176.600 -0.907 0.000 0.956 18 K CA -0.627 55.207 56.287 -0.755 0.000 0.822 18 K CB 1.018 33.284 32.500 -0.390 0.000 1.286 18 K HN 0.902 nan 8.250 nan 0.000 0.439 19 N N 1.032 119.273 118.700 -0.765 0.000 3.184 19 N HA 0.195 4.931 4.740 -0.007 0.000 0.353 19 N C 0.007 175.307 175.510 -0.350 0.000 1.441 19 N CA -0.541 52.171 53.050 -0.563 0.000 0.723 19 N CB 0.333 38.462 38.487 -0.597 0.000 1.547 19 N HN 0.532 nan 8.380 nan 0.000 0.624 20 E N -0.722 119.328 120.200 -0.249 0.000 2.511 20 E HA 0.033 4.379 4.350 -0.007 0.000 0.196 20 E C 0.309 176.862 176.600 -0.079 0.000 1.066 20 E CA 0.641 56.959 56.400 -0.135 0.000 0.871 20 E CB 0.118 29.766 29.700 -0.088 0.000 0.863 20 E HN 0.479 nan 8.360 nan 0.000 0.520 21 K N -0.681 119.662 120.400 -0.095 0.000 2.410 21 K HA 0.101 4.417 4.320 -0.007 0.000 0.204 21 K C 0.440 177.155 176.600 0.192 0.000 1.268 21 K CA 0.267 56.608 56.287 0.090 0.000 0.896 21 K CB 0.536 33.204 32.500 0.280 0.000 1.401 21 K HN 0.016 nan 8.250 nan 0.000 0.479 22 W N 0.735 122.056 121.300 0.035 0.000 3.017 22 W HA 0.728 5.384 4.660 -0.007 0.000 0.341 22 W C -1.666 174.886 176.519 0.056 0.000 1.180 22 W CA -1.228 56.139 57.345 0.037 0.000 1.097 22 W CB 0.542 30.029 29.460 0.046 0.000 1.468 22 W HN -0.187 nan 8.180 nan 0.000 0.584 23 L N 1.950 123.356 121.223 0.304 0.000 2.464 23 L HA 0.759 5.095 4.340 -0.007 0.000 0.266 23 L C -1.723 175.276 176.870 0.216 0.000 0.965 23 L CA -0.870 54.053 54.840 0.139 0.000 0.833 23 L CB 2.185 44.271 42.059 0.045 0.000 1.296 23 L HN 0.475 nan 8.230 nan 0.000 0.405 24 V N 3.787 123.795 119.914 0.158 0.000 2.487 24 V HA 0.605 4.721 4.120 -0.007 0.000 0.298 24 V C -0.510 175.484 176.094 -0.165 0.000 1.028 24 V CA -0.461 61.862 62.300 0.039 0.000 0.860 24 V CB 1.465 33.376 31.823 0.146 0.000 0.991 24 V HN 0.917 nan 8.190 nan 0.000 0.427 25 c N 5.355 123.698 118.600 -0.429 0.000 2.614 25 c HA 0.695 5.261 4.570 -0.007 0.000 0.320 25 c C -0.092 173.769 174.090 -0.381 0.000 1.200 25 c CA -0.852 55.155 56.329 -0.537 0.000 1.700 25 c CB 1.402 43.296 42.510 -1.028 0.000 2.275 25 c HN 0.736 nan 8.230 nan 0.000 0.492 26 I N 2.213 122.667 120.570 -0.193 0.000 2.378 26 I HA 0.413 4.579 4.170 -0.007 0.000 0.291 26 I C -0.110 176.007 176.117 -0.000 0.000 0.992 26 I CA -0.202 61.064 61.300 -0.057 0.000 1.154 26 I CB 1.061 39.064 38.000 0.005 0.000 1.315 26 I HN 0.569 nan 8.210 nan 0.000 0.448 27 K N 5.885 126.334 120.400 0.081 0.000 2.358 27 K HA 0.423 4.739 4.320 -0.007 0.000 0.260 27 K C -0.797 175.886 176.600 0.140 0.000 0.956 27 K CA -0.601 55.772 56.287 0.145 0.000 0.834 27 K CB 1.049 33.706 32.500 0.262 0.000 1.102 27 K HN 0.502 nan 8.250 nan 0.000 0.431 28 N N 2.056 120.836 118.700 0.133 0.000 2.491 28 N HA 0.194 4.930 4.740 -0.007 0.000 0.279 28 N C -0.898 174.732 175.510 0.201 0.000 1.236 28 N CA -0.562 52.588 53.050 0.166 0.000 0.982 28 N CB 0.213 38.797 38.487 0.161 0.000 1.194 28 N HN 0.551 nan 8.380 nan 0.000 0.582 29 W N 1.802 123.131 121.300 0.048 0.000 2.209 29 W HA 0.071 4.730 4.660 -0.003 0.000 0.344 29 W C 0.259 176.808 176.519 0.050 0.000 1.285 29 W CA 0.347 57.718 57.345 0.043 0.000 1.267 29 W CB 0.353 29.826 29.460 0.023 0.000 1.167 29 W HN 0.367 nan 8.180 nan 0.000 0.574 30 K N 4.547 124.442 120.400 -0.841 0.000 2.536 30 K HA 0.430 4.746 4.320 -0.007 0.000 0.269 30 K C -2.691 172.977 176.600 -1.552 0.000 0.965 30 K CA -1.743 53.981 56.287 -0.939 0.000 0.860 30 K CB 1.952 34.241 32.500 -0.350 0.000 1.423 30 K HN 0.055 nan 8.250 nan 0.000 0.438 31 P HA -0.240 nan 4.420 nan 0.000 0.216 31 P C 0.482 177.572 177.300 -0.350 0.000 1.153 31 P CA 1.738 64.445 63.100 -0.654 0.000 0.858 31 P CB -0.018 31.539 31.700 -0.238 0.000 0.789 32 D N -1.846 118.418 120.400 -0.228 0.000 2.349 32 D HA -0.071 4.565 4.640 -0.007 0.000 0.224 32 D C 0.861 177.158 176.300 -0.005 0.000 1.029 32 D CA 0.614 54.563 54.000 -0.084 0.000 0.879 32 D CB -1.408 39.418 40.800 0.044 0.000 0.906 32 D HN 0.260 nan 8.370 nan 0.000 0.528 33 N N -0.452 118.155 118.700 -0.155 0.000 2.254 33 N HA 0.017 4.753 4.740 -0.007 0.000 0.190 33 N C -0.173 175.308 175.510 -0.048 0.000 1.107 33 N CA -0.408 52.583 53.050 -0.099 0.000 0.869 33 N CB 0.512 38.896 38.487 -0.173 0.000 0.983 33 N HN 0.076 nan 8.380 nan 0.000 0.487 34 D N 0.626 120.967 120.400 -0.097 0.000 2.382 34 D HA 0.036 4.672 4.640 -0.007 0.000 0.240 34 D C 1.200 177.602 176.300 0.169 0.000 1.146 34 D CA -0.035 54.088 54.000 0.205 0.000 0.897 34 D CB 0.982 42.010 40.800 0.380 0.000 1.197 34 D HN -0.012 nan 8.370 nan 0.000 0.432 35 I N 1.679 122.386 120.570 0.228 0.000 2.248 35 I HA -0.242 3.924 4.170 -0.007 0.000 0.248 35 I C 1.389 177.568 176.117 0.104 0.000 1.107 35 I CA 1.512 62.921 61.300 0.180 0.000 1.373 35 I CB 0.033 38.173 38.000 0.233 0.000 1.055 35 I HN 0.537 nan 8.210 nan 0.000 0.418 36 E N -0.333 119.934 120.200 0.111 0.000 2.502 36 E HA 0.007 4.353 4.350 -0.007 0.000 0.194 36 E C 1.549 178.178 176.600 0.047 0.000 1.062 36 E CA 0.567 57.012 56.400 0.076 0.000 0.867 36 E CB 0.182 29.937 29.700 0.091 0.000 0.888 36 E HN 0.646 nan 8.360 nan 0.000 0.510 37 G N 0.724 109.543 108.800 0.032 0.000 3.274 37 G HA2 0.114 4.070 3.960 -0.007 0.000 0.250 37 G HA3 0.114 4.070 3.960 -0.007 0.000 0.250 37 G C 0.424 175.268 174.900 -0.093 0.000 1.024 37 G CA -0.477 44.608 45.100 -0.026 0.000 0.840 37 G HN 0.134 nan 8.290 nan 0.000 0.522 38 I N 1.348 121.876 120.570 -0.070 0.000 2.752 38 I HA 0.299 4.465 4.170 -0.007 0.000 0.289 38 I C 0.964 176.955 176.117 -0.210 0.000 1.197 38 I CA 0.602 61.822 61.300 -0.134 0.000 1.432 38 I CB 1.362 39.323 38.000 -0.064 0.000 1.359 38 I HN 0.101 nan 8.210 nan 0.000 0.571 39 A N 6.864 129.438 122.820 -0.410 0.000 2.574 39 A HA 0.228 4.544 4.320 -0.007 0.000 0.170 39 A C -0.005 177.374 177.584 -0.341 0.000 1.617 39 A CA -0.142 51.688 52.037 -0.346 0.000 1.189 39 A CB 0.117 18.948 19.000 -0.283 0.000 1.496 39 A HN 0.851 nan 8.150 nan 0.000 0.505 40 H N -1.428 117.485 119.070 -0.263 0.000 3.042 40 H HA 0.698 5.251 4.556 -0.006 0.000 0.346 40 H C -1.665 173.345 175.328 -0.529 0.000 1.294 40 H CA -0.936 54.931 56.048 -0.302 0.000 1.141 40 H CB 0.758 30.389 29.762 -0.218 0.000 1.872 40 H HN 0.109 nan 8.280 nan 0.000 0.541 41 L N 0.500 121.566 121.223 -0.261 0.000 2.304 41 L HA 0.516 4.852 4.340 -0.007 0.000 0.268 41 L C 0.163 176.972 176.870 -0.101 0.000 1.010 41 L CA -0.829 53.817 54.840 -0.324 0.000 0.813 41 L CB 2.190 44.012 42.059 -0.395 0.000 1.315 41 L HN 0.672 nan 8.230 nan 0.000 0.445 42 E N 0.728 120.717 120.200 -0.351 0.000 2.299 42 E HA 0.671 5.018 4.350 -0.007 0.000 0.265 42 E C -1.704 174.454 176.600 -0.736 0.000 0.911 42 E CA -0.748 55.201 56.400 -0.753 0.000 0.789 42 E CB 3.123 32.159 29.700 -1.107 0.000 1.246 42 E HN 0.505 nan 8.360 nan 0.000 0.427 43 I N 1.926 121.947 120.570 -0.915 0.000 2.656 43 I HA 0.299 4.465 4.170 -0.007 0.000 0.292 43 I C -1.625 173.985 176.117 -0.844 0.000 1.144 43 I CA -0.715 60.011 61.300 -0.956 0.000 1.038 43 I CB 1.588 38.542 38.000 -1.743 0.000 1.244 43 I HN 0.618 nan 8.210 nan 0.000 0.420 44 H N 6.578 125.432 119.070 -0.360 0.000 2.504 44 H HA 0.381 4.933 4.556 -0.007 0.000 0.322 44 H C 0.127 175.236 175.328 -0.365 0.000 1.055 44 H CA -0.442 55.413 56.048 -0.321 0.000 1.231 44 H CB 1.271 30.962 29.762 -0.118 0.000 1.417 44 H HN 0.579 nan 8.280 nan 0.000 0.472 45 H N 1.362 120.437 119.070 0.009 0.000 2.535 45 H HA -0.015 4.538 4.556 -0.006 0.000 0.273 45 H C 0.732 176.058 175.328 -0.003 0.000 0.983 45 H CA 0.929 56.961 56.048 -0.027 0.000 1.238 45 H CB 0.652 30.390 29.762 -0.039 0.000 1.412 45 H HN 0.480 nan 8.280 nan 0.000 0.562 46 S N -0.906 114.849 115.700 0.093 0.000 3.073 46 S HA 0.215 4.681 4.470 -0.007 0.000 0.252 46 S C 0.134 174.737 174.600 0.004 0.000 0.953 46 S CA -0.478 57.751 58.200 0.049 0.000 1.105 46 S CB 0.777 64.008 63.200 0.051 0.000 1.070 46 S HN 0.140 nan 8.310 nan 0.000 0.574 47 T N 1.172 115.716 114.554 -0.016 0.000 2.982 47 T HA 0.450 4.796 4.350 -0.007 0.000 0.321 47 T C -1.998 172.668 174.700 -0.056 0.000 1.229 47 T CA -0.383 61.678 62.100 -0.066 0.000 1.044 47 T CB 1.497 70.271 68.868 -0.156 0.000 1.184 47 T HN 0.147 nan 8.240 nan 0.000 0.477 48 D N 2.202 122.568 120.400 -0.058 0.000 2.358 48 D HA 0.440 5.076 4.640 -0.007 0.000 0.244 48 D C -0.013 176.212 176.300 -0.125 0.000 1.163 48 D CA -0.053 53.909 54.000 -0.063 0.000 0.945 48 D CB 1.052 41.823 40.800 -0.048 0.000 1.152 48 D HN 0.634 nan 8.370 nan 0.000 0.451 49 E N 0.177 120.283 120.200 -0.157 0.000 2.290 49 E HA 0.287 4.633 4.350 -0.007 0.000 0.274 49 E C -1.429 174.969 176.600 -0.335 0.000 0.889 49 E CA -0.726 55.485 56.400 -0.315 0.000 0.760 49 E CB 1.156 30.561 29.700 -0.491 0.000 1.206 49 E HN 0.098 nan 8.360 nan 0.000 0.419 50 Q N 2.170 121.760 119.800 -0.350 0.000 2.306 50 Q HA 0.553 4.889 4.340 -0.007 0.000 0.265 50 Q C -1.368 174.434 176.000 -0.330 0.000 1.022 50 Q CA -0.281 55.411 55.803 -0.185 0.000 0.853 50 Q CB 1.671 30.367 28.738 -0.069 0.000 1.327 50 Q HN 0.378 nan 8.270 nan 0.000 0.449 51 F N 1.115 121.128 119.950 0.105 0.000 2.551 51 F HA 0.640 5.163 4.527 -0.006 0.000 0.316 51 F C -0.418 175.496 175.800 0.190 0.000 1.089 51 F CA -0.777 57.310 58.000 0.145 0.000 0.915 51 F CB 1.391 40.447 39.000 0.095 0.000 1.186 51 F HN 0.274 nan 8.300 nan 0.000 0.456 52 I N 4.014 124.777 120.570 0.320 0.000 2.468 52 I HA 0.261 4.427 4.170 -0.007 0.000 0.285 52 I C -1.289 174.955 176.117 0.211 0.000 1.039 52 I CA -0.849 60.597 61.300 0.242 0.000 1.074 52 I CB 1.967 40.054 38.000 0.145 0.000 1.228 52 I HN 0.351 nan 8.210 nan 0.000 0.436 53 L N 5.419 126.762 121.223 0.200 0.000 2.331 53 L HA 0.329 4.665 4.340 -0.007 0.000 0.278 53 L C 0.876 177.817 176.870 0.119 0.000 1.106 53 L CA 0.963 55.891 54.840 0.146 0.000 0.824 53 L CB 1.541 43.672 42.059 0.121 0.000 1.142 53 L HN 0.691 nan 8.230 nan 0.000 0.443 54 S N 3.305 119.067 115.700 0.103 0.000 2.591 54 S HA 0.603 5.069 4.470 -0.007 0.000 0.235 54 S C 0.324 174.966 174.600 0.069 0.000 1.074 54 S CA 0.386 58.635 58.200 0.082 0.000 0.925 54 S CB 0.160 63.406 63.200 0.078 0.000 0.818 54 S HN 0.887 nan 8.310 nan 0.000 0.535 55 A N -0.347 122.516 122.820 0.071 0.000 2.539 55 A HA 0.734 5.050 4.320 -0.007 0.000 0.296 55 A C 0.514 178.133 177.584 0.059 0.000 1.073 55 A CA -0.117 51.954 52.037 0.057 0.000 0.700 55 A CB 0.661 19.690 19.000 0.049 0.000 1.296 55 A HN 1.471 nan 8.150 nan 0.000 0.405 56 G N 0.728 109.554 108.800 0.042 0.000 2.645 56 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.239 56 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.239 56 G C -0.375 174.560 174.900 0.059 0.000 1.331 56 G CA 0.283 45.402 45.100 0.033 0.000 0.890 56 G HN 0.965 nan 8.290 nan 0.000 0.572 57 K N -0.140 120.298 120.400 0.064 0.000 2.208 57 K HA 0.798 5.114 4.320 -0.007 0.000 0.247 57 K C 0.047 176.802 176.600 0.259 0.000 0.953 57 K CA -0.062 56.317 56.287 0.153 0.000 0.837 57 K CB 2.152 34.763 32.500 0.186 0.000 1.131 57 K HN 1.476 nan 8.250 nan 0.000 0.431 58 A N 2.104 125.084 122.820 0.266 0.000 2.589 58 A HA 0.641 4.957 4.320 -0.007 0.000 0.296 58 A C -1.474 176.105 177.584 -0.008 0.000 1.062 58 A CA -0.707 51.458 52.037 0.214 0.000 0.686 58 A CB 0.903 19.951 19.000 0.079 0.000 1.282 58 A HN 0.642 nan 8.150 nan 0.000 0.404 59 I N 1.481 121.969 120.570 -0.136 0.000 2.474 59 I HA 0.380 4.547 4.170 -0.007 0.000 0.294 59 I C -0.738 175.229 176.117 -0.250 0.000 1.005 59 I CA -0.541 60.585 61.300 -0.289 0.000 1.113 59 I CB 1.883 39.595 38.000 -0.480 0.000 1.289 59 I HN 0.529 nan 8.210 nan 0.000 0.436 60 L N 6.725 127.771 121.223 -0.294 0.000 2.276 60 L HA 0.487 4.823 4.340 -0.007 0.000 0.286 60 L C -0.367 176.401 176.870 -0.170 0.000 1.061 60 L CA -0.461 54.209 54.840 -0.282 0.000 0.807 60 L CB 1.075 42.902 42.059 -0.386 0.000 1.177 60 L HN 0.440 nan 8.230 nan 0.000 0.429 61 I N 2.943 123.453 120.570 -0.100 0.000 2.365 61 I HA 0.322 4.488 4.170 -0.007 0.000 0.291 61 I C 0.331 176.460 176.117 0.021 0.000 1.004 61 I CA -0.150 61.121 61.300 -0.047 0.000 1.311 61 I CB 1.635 39.612 38.000 -0.038 0.000 1.401 61 I HN 0.579 nan 8.210 nan 0.000 0.491 62 T N 2.616 117.191 114.554 0.035 0.000 2.907 62 T HA 0.916 5.262 4.350 -0.007 0.000 0.292 62 T C -0.674 174.087 174.700 0.101 0.000 1.043 62 T CA -0.877 61.285 62.100 0.103 0.000 1.003 62 T CB 2.260 71.188 68.868 0.100 0.000 1.084 62 T HN 0.784 nan 8.240 nan 0.000 0.483 63 A N 1.324 124.248 122.820 0.173 0.000 2.606 63 A HA 0.787 5.103 4.320 -0.007 0.000 0.293 63 A C -1.395 176.398 177.584 0.348 0.000 1.082 63 A CA -0.968 51.184 52.037 0.192 0.000 0.685 63 A CB 1.564 20.576 19.000 0.020 0.000 1.284 63 A HN 0.843 nan 8.150 nan 0.000 0.408 64 E N 0.554 120.945 120.200 0.319 0.000 2.212 64 E HA 0.449 4.795 4.350 -0.007 0.000 0.268 64 E C -0.876 175.891 176.600 0.278 0.000 0.902 64 E CA -0.622 55.983 56.400 0.342 0.000 0.779 64 E CB 2.095 31.922 29.700 0.211 0.000 1.172 64 E HN 0.490 nan 8.360 nan 0.000 0.409 65 K N 2.336 122.864 120.400 0.213 0.000 2.227 65 K HA 0.195 4.511 4.320 -0.007 0.000 0.280 65 K C -0.952 175.609 176.600 -0.066 0.000 1.041 65 K CA -0.215 55.989 56.287 -0.139 0.000 0.905 65 K CB 0.887 33.229 32.500 -0.264 0.000 1.068 65 K HN 0.470 nan 8.250 nan 0.000 0.470 66 E N 4.280 124.402 120.200 -0.129 0.000 2.216 66 E HA 0.136 4.482 4.350 -0.007 0.000 0.260 66 E C -0.549 175.983 176.600 -0.113 0.000 0.880 66 E CA -0.323 56.033 56.400 -0.073 0.000 0.765 66 E CB 0.656 30.332 29.700 -0.040 0.000 1.174 66 E HN 0.851 nan 8.360 nan 0.000 0.417 67 N N 2.721 121.369 118.700 -0.086 0.000 1.347 67 N HA -0.287 4.449 4.740 -0.007 0.000 0.141 67 N C -0.158 175.260 175.510 -0.152 0.000 0.677 67 N CA 1.821 54.815 53.050 -0.094 0.000 1.016 67 N CB -0.603 37.837 38.487 -0.079 0.000 1.268 67 N HN 0.586 nan 8.380 nan 0.000 0.487 68 D N 1.521 121.819 120.400 -0.170 0.000 2.462 68 D HA 0.108 4.744 4.640 -0.007 0.000 0.221 68 D C -0.343 175.763 176.300 -0.323 0.000 1.173 68 D CA 0.165 54.024 54.000 -0.235 0.000 0.831 68 D CB 0.285 40.989 40.800 -0.160 0.000 1.001 68 D HN 0.343 nan 8.370 nan 0.000 0.499 69 K N -0.712 119.496 120.400 -0.319 0.000 2.295 69 K HA 0.463 4.779 4.320 -0.007 0.000 0.239 69 K C -0.964 175.385 176.600 -0.420 0.000 0.991 69 K CA -0.680 55.418 56.287 -0.315 0.000 0.845 69 K CB 1.441 33.846 32.500 -0.157 0.000 1.197 69 K HN -0.362 nan 8.250 nan 0.000 0.441 70 F N 1.069 120.927 119.950 -0.153 0.000 2.421 70 F HA 0.339 4.862 4.527 -0.006 0.000 0.337 70 F C 0.002 175.745 175.800 -0.095 0.000 1.105 70 F CA -0.813 57.098 58.000 -0.148 0.000 1.049 70 F CB 1.438 40.330 39.000 -0.180 0.000 1.139 70 F HN 0.462 nan 8.300 nan 0.000 0.479 71 N N 4.220 123.010 118.700 0.150 0.000 2.419 71 N HA 0.403 5.139 4.740 -0.007 0.000 0.264 71 N C -0.700 174.886 175.510 0.127 0.000 1.031 71 N CA -0.116 52.987 53.050 0.089 0.000 0.951 71 N CB 1.216 39.744 38.487 0.068 0.000 1.101 71 N HN 0.463 nan 8.380 nan 0.000 0.488 72 I N 1.317 121.960 120.570 0.122 0.000 2.441 72 I HA 0.248 4.414 4.170 -0.007 0.000 0.295 72 I C 0.269 176.471 176.117 0.140 0.000 0.994 72 I CA -0.588 60.797 61.300 0.141 0.000 1.144 72 I CB 1.558 39.683 38.000 0.209 0.000 1.314 72 I HN 0.118 nan 8.210 nan 0.000 0.445 73 E N 6.630 126.881 120.200 0.085 0.000 2.222 73 E HA 0.567 4.913 4.350 -0.007 0.000 0.267 73 E C -1.234 175.367 176.600 0.001 0.000 0.884 73 E CA -0.692 55.740 56.400 0.053 0.000 0.764 73 E CB 2.877 32.608 29.700 0.052 0.000 1.169 73 E HN 0.419 nan 8.360 nan 0.000 0.413 74 L N 1.638 122.839 121.223 -0.036 0.000 2.322 74 L HA 0.508 4.844 4.340 -0.007 0.000 0.281 74 L C -0.124 176.690 176.870 -0.093 0.000 1.014 74 L CA -0.577 54.204 54.840 -0.098 0.000 0.815 74 L CB 1.957 43.923 42.059 -0.155 0.000 1.247 74 L HN 0.318 nan 8.230 nan 0.000 0.421 75 T N 3.494 117.974 114.554 -0.123 0.000 2.847 75 T HA 0.390 4.736 4.350 -0.007 0.000 0.291 75 T C -0.254 174.337 174.700 -0.182 0.000 0.998 75 T CA -0.411 61.624 62.100 -0.108 0.000 0.967 75 T CB 1.749 70.574 68.868 -0.072 0.000 0.954 75 T HN 0.241 nan 8.240 nan 0.000 0.441 79 K N 1.113 121.589 120.400 0.126 0.000 2.436 79 K HA 0.318 4.634 4.320 -0.007 0.000 0.275 79 K C 0.852 177.509 176.600 0.095 0.000 0.999 79 K CA 1.346 57.699 56.287 0.110 0.000 0.980 79 K CB 0.579 33.125 32.500 0.077 0.000 0.919 79 K HN 0.804 nan 8.250 nan 0.000 0.484 80 G N 1.803 110.654 108.800 0.084 0.000 2.213 80 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.236 80 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.236 80 G C -0.123 174.794 174.900 0.029 0.000 0.991 80 G CA -0.081 45.048 45.100 0.049 0.000 0.629 80 G HN 0.514 nan 8.290 nan 0.000 0.517 81 K N -0.179 120.251 120.400 0.050 0.000 2.139 81 K HA 0.734 5.050 4.320 -0.007 0.000 0.243 81 K C -0.461 176.101 176.600 -0.063 0.000 0.983 81 K CA -0.781 55.464 56.287 -0.069 0.000 0.890 81 K CB 2.680 35.063 32.500 -0.194 0.000 1.090 81 K HN 0.038 nan 8.250 nan 0.000 0.445 82 V N 2.132 121.918 119.914 -0.214 0.000 2.555 82 V HA 0.341 4.457 4.120 -0.007 0.000 0.302 82 V C -1.300 174.609 176.094 -0.309 0.000 1.038 82 V CA -0.847 61.392 62.300 -0.101 0.000 0.887 82 V CB 0.967 32.756 31.823 -0.055 0.000 0.991 82 V HN 0.575 nan 8.190 nan 0.000 0.434 83 Y N 2.689 123.053 120.300 0.107 0.000 2.377 83 Y HA 0.529 5.075 4.550 -0.006 0.000 0.339 83 Y C 0.236 176.236 175.900 0.167 0.000 1.011 83 Y CA -0.507 57.662 58.100 0.115 0.000 1.093 83 Y CB 1.781 40.301 38.460 0.100 0.000 1.201 83 Y HN 0.681 nan 8.280 nan 0.000 0.455 84 N N 1.381 120.202 118.700 0.201 0.000 2.372 84 N HA 0.517 5.253 4.740 -0.007 0.000 0.285 84 N C -2.028 173.561 175.510 0.132 0.000 1.008 84 N CA -0.484 52.651 53.050 0.142 0.000 0.880 84 N CB 1.471 39.982 38.487 0.040 0.000 1.239 84 N HN 0.353 nan 8.380 nan 0.000 0.484 85 V N 5.475 125.464 119.914 0.124 0.000 2.311 85 V HA 0.458 4.574 4.120 -0.007 0.000 0.275 85 V C -1.960 174.132 176.094 -0.004 0.000 1.022 85 V CA -1.595 60.726 62.300 0.034 0.000 0.830 85 V CB 0.984 32.752 31.823 -0.092 0.000 1.012 85 V HN 0.725 nan 8.190 nan 0.000 0.452 86 P HA 0.228 nan 4.420 nan 0.000 0.272 86 P C -0.111 177.193 177.300 0.007 0.000 1.230 86 P CA -0.179 62.926 63.100 0.007 0.000 0.788 86 P CB 0.595 32.306 31.700 0.018 0.000 0.949 87 A N 2.185 125.010 122.820 0.007 0.000 2.561 87 A HA 0.034 4.350 4.320 -0.007 0.000 0.234 87 A C 0.862 178.446 177.584 -0.001 0.000 1.055 87 A CA 0.376 52.420 52.037 0.012 0.000 0.756 87 A CB -0.729 18.283 19.000 0.020 0.000 0.986 87 A HN 0.703 nan 8.150 nan 0.000 0.505 88 E N -1.707 118.463 120.200 -0.050 0.000 3.413 88 E HA -0.198 4.148 4.350 -0.007 0.000 0.300 88 E C -0.175 176.374 176.600 -0.085 0.000 0.891 88 E CA 1.096 57.451 56.400 -0.075 0.000 1.050 88 E CB -2.305 27.408 29.700 0.021 0.000 1.534 88 E HN 0.825 nan 8.360 nan 0.000 0.436 89 C N 1.129 120.395 119.300 -0.057 0.000 2.303 89 C HA 0.552 5.008 4.460 -0.007 0.000 0.326 89 C C 0.368 175.396 174.990 0.064 0.000 1.285 89 C CA -0.805 58.241 59.018 0.047 0.000 1.675 89 C CB -0.275 27.523 27.740 0.096 0.000 2.289 89 C HN 0.331 nan 8.230 nan 0.000 0.512 90 W N 5.884 127.263 121.300 0.132 0.000 2.190 90 W HA 0.481 5.137 4.660 -0.007 0.000 0.330 90 W C 0.162 176.745 176.519 0.107 0.000 1.299 90 W CA 0.123 57.499 57.345 0.050 0.000 1.215 90 W CB 0.383 29.836 29.460 -0.012 0.000 1.147 90 W HN 0.718 nan 8.180 nan 0.000 0.563 91 F N 1.329 121.360 119.950 0.136 0.000 2.741 91 F HA 0.743 5.265 4.527 -0.007 0.000 0.313 91 F C -1.905 174.003 175.800 0.180 0.000 1.153 91 F CA -1.774 56.264 58.000 0.062 0.000 0.931 91 F CB 1.340 40.335 39.000 -0.009 0.000 1.335 91 F HN 0.319 nan 8.300 nan 0.000 0.460 92 Y N 0.208 120.451 120.300 -0.095 0.000 2.779 92 Y HA 0.573 5.118 4.550 -0.007 0.000 0.340 92 Y C -1.240 174.635 175.900 -0.042 0.000 1.252 92 Y CA -0.812 57.203 58.100 -0.141 0.000 1.072 92 Y CB 1.854 40.203 38.460 -0.184 0.000 1.343 92 Y HN 0.972 nan 8.280 nan 0.000 0.450 93 S N 1.993 117.551 115.700 -0.238 0.000 2.532 93 S HA 0.864 5.330 4.470 -0.007 0.000 0.301 93 S C -1.201 173.358 174.600 -0.068 0.000 1.083 93 S CA -0.763 57.340 58.200 -0.163 0.000 1.025 93 S CB 1.791 64.883 63.200 -0.179 0.000 1.056 93 S HN 0.478 nan 8.310 nan 0.000 0.494 94 I N 2.526 123.086 120.570 -0.017 0.000 2.378 94 I HA 0.530 4.696 4.170 -0.007 0.000 0.291 94 I C 0.222 176.512 176.117 0.288 0.000 0.992 94 I CA -0.427 60.939 61.300 0.110 0.000 1.154 94 I CB 1.860 39.890 38.000 0.051 0.000 1.315 94 I HN 0.949 nan 8.210 nan 0.000 0.448 95 T N 1.759 116.503 114.554 0.316 0.000 2.838 95 T HA 0.596 4.942 4.350 -0.007 0.000 0.292 95 T C -0.671 174.223 174.700 0.324 0.000 1.113 95 T CA -0.877 61.416 62.100 0.322 0.000 1.008 95 T CB 2.282 71.286 68.868 0.226 0.000 1.259 95 T HN 0.558 nan 8.240 nan 0.000 0.520 96 Q N -0.268 119.647 119.800 0.192 0.000 2.418 96 Q HA 0.463 4.799 4.340 -0.007 0.000 0.276 96 Q C 0.782 176.790 176.000 0.012 0.000 1.081 96 Q CA -1.169 54.647 55.803 0.021 0.000 0.864 96 Q CB 2.082 30.671 28.738 -0.249 0.000 1.384 96 Q HN 0.607 nan 8.270 nan 0.000 0.467 97 K N 0.731 120.919 120.400 -0.354 0.000 2.209 97 K HA -0.145 4.172 4.320 -0.007 0.000 0.204 97 K C 0.612 177.112 176.600 -0.166 0.000 1.048 97 K CA 1.517 57.476 56.287 -0.547 0.000 0.940 97 K CB 0.126 32.209 32.500 -0.694 0.000 0.729 97 K HN 0.578 nan 8.250 nan 0.000 0.451 98 D N -0.484 119.858 120.400 -0.097 0.000 2.368 98 D HA -0.015 4.621 4.640 -0.007 0.000 0.218 98 D C -0.006 176.312 176.300 0.030 0.000 1.112 98 D CA -0.057 53.926 54.000 -0.029 0.000 0.834 98 D CB -0.141 40.630 40.800 -0.048 0.000 0.953 98 D HN -0.244 nan 8.370 nan 0.000 0.505 99 T N 0.825 115.424 114.554 0.074 0.000 2.919 99 T HA 0.267 4.613 4.350 -0.007 0.000 0.302 99 T C 0.050 174.826 174.700 0.126 0.000 1.031 99 T CA -0.086 62.079 62.100 0.107 0.000 1.127 99 T CB 1.840 70.797 68.868 0.148 0.000 0.952 99 T HN 0.123 nan 8.240 nan 0.000 0.540 104 V N 3.596 123.541 119.914 0.052 0.000 2.588 104 V HA 0.742 4.858 4.120 -0.007 0.000 0.304 104 V C -0.673 175.435 176.094 0.022 0.000 1.042 104 V CA -0.301 62.027 62.300 0.046 0.000 0.877 104 V CB 1.464 33.267 31.823 -0.032 0.000 0.996 104 V HN 0.983 nan 8.190 nan 0.000 0.425 105 Q N 1.757 121.607 119.800 0.084 0.000 2.707 105 Q HA 0.480 4.816 4.340 -0.007 0.000 0.307 105 Q C -1.302 174.733 176.000 0.059 0.000 0.934 105 Q CA -0.980 54.819 55.803 -0.008 0.000 0.753 105 Q CB 1.745 30.411 28.738 -0.120 0.000 1.478 105 Q HN 0.536 nan 8.270 nan 0.000 0.458 106 D N 0.521 120.920 120.400 -0.002 0.000 2.443 106 D HA -0.000 4.636 4.640 -0.007 0.000 0.239 106 D C 0.767 177.083 176.300 0.027 0.000 1.136 106 D CA 0.812 54.835 54.000 0.038 0.000 0.879 106 D CB 1.321 42.116 40.800 -0.008 0.000 1.195 106 D HN 0.669 nan 8.370 nan 0.000 0.443 107 S N 2.776 118.497 115.700 0.035 0.000 2.515 107 S HA -0.150 4.316 4.470 -0.007 0.000 0.231 107 S C 0.969 175.554 174.600 -0.025 0.000 0.987 107 S CA -0.240 57.950 58.200 -0.017 0.000 0.936 107 S CB -0.087 63.067 63.200 -0.078 0.000 0.766 107 S HN 0.521 nan 8.310 nan 0.000 0.528 108 N N 2.174 120.865 118.700 -0.014 0.000 2.400 108 N HA 0.026 4.762 4.740 -0.007 0.000 0.267 108 N C 0.236 175.739 175.510 -0.013 0.000 1.208 108 N CA 0.262 53.305 53.050 -0.012 0.000 0.951 108 N CB 0.262 38.746 38.487 -0.005 0.000 1.227 108 N HN 0.567 nan 8.380 nan 0.000 0.488 109 C N 1.846 121.146 119.300 -0.000 0.000 2.849 109 C HA 0.368 4.824 4.460 -0.007 0.000 0.271 109 C C 1.271 176.288 174.990 0.046 0.000 1.519 109 C CA -0.881 58.148 59.018 0.019 0.000 1.783 109 C CB -1.982 25.781 27.740 0.039 0.000 2.869 109 C HN 0.591 nan 8.230 nan 0.000 0.527 113 N N 0.139 118.906 118.700 0.112 0.000 2.351 113 N HA 0.299 5.035 4.740 -0.007 0.000 0.254 113 N C -0.653 174.962 175.510 0.175 0.000 1.241 113 N CA -0.167 52.982 53.050 0.166 0.000 0.883 113 N CB 0.989 39.542 38.487 0.110 0.000 1.202 113 N HN -0.206 nan 8.380 nan 0.000 0.512 114 S N -0.778 114.987 115.700 0.109 0.000 2.661 114 S HA 0.600 5.066 4.470 -0.007 0.000 0.285 114 S C -1.597 172.947 174.600 -0.095 0.000 1.138 114 S CA -0.849 57.291 58.200 -0.101 0.000 0.855 114 S CB 2.122 65.319 63.200 -0.005 0.000 1.136 114 S HN 0.155 nan 8.310 nan 0.000 0.484 115 D N -0.279 119.940 120.400 -0.302 0.000 2.602 115 D HA 0.512 5.148 4.640 -0.007 0.000 0.236 115 D C -1.575 174.561 176.300 -0.274 0.000 1.209 115 D CA -0.279 53.661 54.000 -0.099 0.000 0.831 115 D CB 1.714 42.587 40.800 0.122 0.000 1.478 115 D HN 0.282 nan 8.370 nan 0.000 0.438 116 F N 0.396 120.408 119.950 0.103 0.000 2.556 116 F HA 0.546 5.068 4.527 -0.007 0.000 0.327 116 F C 0.149 176.076 175.800 0.212 0.000 1.059 116 F CA -0.658 57.407 58.000 0.109 0.000 0.953 116 F CB 1.823 40.738 39.000 -0.142 0.000 1.227 116 F HN 0.176 nan 8.300 nan 0.000 0.478 117 C N 2.091 121.597 119.300 0.343 0.000 2.782 117 C HA 0.467 4.923 4.460 -0.007 0.000 0.328 117 C C -1.105 173.947 174.990 0.104 0.000 1.145 117 C CA -0.850 58.253 59.018 0.142 0.000 1.358 117 C CB 0.655 28.336 27.740 -0.099 0.000 1.841 117 C HN 0.777 nan 8.230 nan 0.000 0.477 118 D N 3.264 123.718 120.400 0.089 0.000 2.399 118 D HA 0.341 4.977 4.640 -0.007 0.000 0.241 118 D C 0.033 176.388 176.300 0.090 0.000 1.133 118 D CA 0.457 54.503 54.000 0.076 0.000 0.890 118 D CB 0.751 41.578 40.800 0.045 0.000 1.201 118 D HN 0.517 nan 8.370 nan 0.000 0.432 119 L N 1.109 122.351 121.223 0.033 0.000 2.399 119 L HA 0.200 4.536 4.340 -0.007 0.000 0.266 119 L C 1.076 177.966 176.870 0.034 0.000 1.114 119 L CA -0.586 54.285 54.840 0.052 0.000 0.804 119 L CB 0.920 42.953 42.059 -0.043 0.000 1.146 119 L HN 0.394 nan 8.230 nan 0.000 0.451 120 S N 1.070 116.796 115.700 0.043 0.000 2.593 120 S HA 0.083 4.549 4.470 -0.007 0.000 0.269 120 S C 0.964 175.570 174.600 0.010 0.000 1.334 120 S CA -0.482 57.725 58.200 0.011 0.000 1.015 120 S CB 1.061 64.260 63.200 -0.003 0.000 0.912 120 S HN 0.766 nan 8.310 nan 0.000 0.541 121 K N 1.224 121.625 120.400 0.003 0.000 2.113 121 K HA -0.259 4.057 4.320 -0.007 0.000 0.208 121 K C 1.981 178.591 176.600 0.016 0.000 1.047 121 K CA 1.957 58.248 56.287 0.005 0.000 0.928 121 K CB -0.409 32.092 32.500 0.002 0.000 0.716 121 K HN 0.883 nan 8.250 nan 0.000 0.446 122 E N 0.970 121.179 120.200 0.015 0.000 2.047 122 E HA -0.243 4.103 4.350 -0.007 0.000 0.191 122 E C 1.636 178.270 176.600 0.058 0.000 0.987 122 E CA 1.449 57.863 56.400 0.024 0.000 0.799 122 E CB -0.300 29.399 29.700 -0.003 0.000 0.752 122 E HN 0.527 nan 8.360 nan 0.000 0.449 123 E N 0.792 121.023 120.200 0.053 0.000 2.085 123 E HA -0.157 4.189 4.350 -0.007 0.000 0.194 123 E C 2.305 178.972 176.600 0.111 0.000 0.994 123 E CA 1.538 57.998 56.400 0.100 0.000 0.801 123 E CB -0.195 29.556 29.700 0.085 0.000 0.743 123 E HN 0.375 nan 8.360 nan 0.000 0.453 124 I N 1.151 121.750 120.570 0.049 0.000 2.179 124 I HA -0.286 3.880 4.170 -0.007 0.000 0.242 124 I C 2.260 178.400 176.117 0.037 0.000 1.088 124 I CA 1.342 62.654 61.300 0.019 0.000 1.357 124 I CB -0.247 37.749 38.000 -0.006 0.000 1.051 124 I HN 0.110 nan 8.210 nan 0.000 0.409 125 E N -0.135 120.098 120.200 0.056 0.000 2.077 125 E HA -0.277 4.069 4.350 -0.007 0.000 0.193 125 E C 2.085 178.734 176.600 0.081 0.000 0.989 125 E CA 1.457 57.891 56.400 0.056 0.000 0.800 125 E CB -0.258 29.477 29.700 0.057 0.000 0.746 125 E HN 0.488 nan 8.360 nan 0.000 0.452 126 Y N 1.429 121.721 120.300 -0.013 0.000 2.145 126 Y HA -0.227 4.321 4.550 -0.004 0.000 0.286 126 Y C 1.948 177.834 175.900 -0.023 0.000 1.145 126 Y CA 1.476 59.568 58.100 -0.015 0.000 1.148 126 Y CB -0.260 38.192 38.460 -0.013 0.000 0.981 126 Y HN -0.061 nan 8.280 nan 0.000 0.507 127 I N 0.196 120.714 120.570 -0.087 0.000 2.226 127 I HA -0.372 3.794 4.170 -0.007 0.000 0.245 127 I C 2.463 178.478 176.117 -0.169 0.000 1.100 127 I CA 1.759 62.940 61.300 -0.199 0.000 1.374 127 I CB -0.518 37.437 38.000 -0.075 0.000 1.057 127 I HN 0.342 nan 8.210 nan 0.000 0.413 128 Q N -0.041 119.713 119.800 -0.077 0.000 2.050 128 Q HA -0.189 4.147 4.340 -0.007 0.000 0.202 128 Q C 2.256 178.222 176.000 -0.056 0.000 0.980 128 Q CA 2.180 57.960 55.803 -0.039 0.000 0.840 128 Q CB -0.309 28.429 28.738 -0.001 0.000 0.898 128 Q HN 0.478 nan 8.270 nan 0.000 0.424 129 T N 0.983 115.492 114.554 -0.074 0.000 2.684 129 T HA -0.164 4.182 4.350 -0.007 0.000 0.267 129 T C 1.372 176.004 174.700 -0.114 0.000 1.036 129 T CA 1.865 63.923 62.100 -0.070 0.000 1.148 129 T CB -0.306 68.530 68.868 -0.054 0.000 0.863 129 T HN 0.332 nan 8.240 nan 0.000 0.436 130 N N 0.772 119.338 118.700 -0.222 0.000 2.300 130 N HA 0.179 4.915 4.740 -0.007 0.000 0.179 130 N C 2.019 177.410 175.510 -0.198 0.000 1.016 130 N CA 0.785 53.693 53.050 -0.237 0.000 0.876 130 N CB -0.174 38.074 38.487 -0.399 0.000 0.979 130 N HN 0.344 nan 8.380 nan 0.000 0.432 131 A N 1.303 123.998 122.820 -0.209 0.000 1.930 131 A HA -0.052 4.264 4.320 -0.007 0.000 0.217 131 A C 2.021 179.540 177.584 -0.107 0.000 1.175 131 A CA 0.986 52.873 52.037 -0.249 0.000 0.627 131 A CB -0.272 18.571 19.000 -0.262 0.000 0.815 131 A HN 0.174 nan 8.150 nan 0.000 0.443 132 R N -0.114 120.397 120.500 0.018 0.000 2.120 132 R HA -0.115 4.221 4.340 -0.007 0.000 0.234 132 R C 2.025 178.380 176.300 0.091 0.000 1.123 132 R CA 1.643 57.818 56.100 0.125 0.000 0.975 132 R CB -0.225 30.122 30.300 0.078 0.000 0.866 132 R HN 0.512 nan 8.270 nan 0.000 0.446 133 K N 0.224 120.632 120.400 0.012 0.000 2.076 133 K HA -0.069 4.247 4.320 -0.007 0.000 0.204 133 K C 1.961 178.562 176.600 0.003 0.000 1.051 133 K CA 0.651 56.942 56.287 0.006 0.000 0.949 133 K CB -0.159 32.328 32.500 -0.022 0.000 0.726 133 K HN -0.006 nan 8.250 nan 0.000 0.443 134 L N 0.810 121.995 121.223 -0.065 0.000 2.083 134 L HA -0.070 4.266 4.340 -0.007 0.000 0.209 134 L C 1.718 178.560 176.870 -0.047 0.000 1.083 134 L CA 1.539 56.318 54.840 -0.102 0.000 0.752 134 L CB -0.471 41.465 42.059 -0.206 0.000 0.899 134 L HN 0.103 nan 8.230 nan 0.000 0.433 135 F N -0.236 119.698 119.950 -0.027 0.000 2.307 135 F HA -0.178 4.345 4.527 -0.005 0.000 0.301 135 F C 1.939 177.732 175.800 -0.013 0.000 1.076 135 F CA 0.731 58.720 58.000 -0.018 0.000 1.383 135 F CB 0.114 39.106 39.000 -0.013 0.000 1.055 135 F HN 0.206 nan 8.300 nan 0.000 0.526 136 E N -0.018 120.283 120.200 0.168 0.000 2.481 136 E HA 0.099 4.445 4.350 -0.007 0.000 0.198 136 E C 0.313 176.949 176.600 0.060 0.000 1.027 136 E CA 0.152 56.610 56.400 0.096 0.000 0.900 136 E CB 0.125 29.867 29.700 0.070 0.000 0.993 136 E HN 0.366 nan 8.360 nan 0.000 0.482 137 K N 0.000 120.430 120.400 0.049 0.000 2.780 137 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 137 K CA 0.000 56.303 56.287 0.027 0.000 0.838 137 K CB 0.000 32.505 32.500 0.009 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543