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 1f30_1_C DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.705 174.700 0.008 0.000 1.109 12 T CA 0.000 62.104 62.100 0.006 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 N N 0.580 119.286 118.700 0.009 0.000 4.170 13 N HA -0.082 4.661 4.740 0.004 0.000 0.313 13 N C -1.284 174.235 175.510 0.016 0.000 2.214 13 N CA 0.347 53.405 53.050 0.014 0.000 2.821 13 N CB -0.625 37.870 38.487 0.015 0.000 0.340 13 N HN 0.770 nan 8.380 nan 0.000 0.615 14 L N 3.335 124.571 121.223 0.020 0.000 2.305 14 L HA 0.367 4.709 4.340 0.004 0.000 0.281 14 L C 0.735 177.627 176.870 0.038 0.000 1.085 14 L CA -0.816 54.036 54.840 0.021 0.000 0.813 14 L CB 0.497 42.567 42.059 0.018 0.000 1.157 14 L HN 0.338 nan 8.230 nan 0.000 0.436 15 L N 3.023 124.265 121.223 0.031 0.000 2.452 15 L HA 0.137 4.479 4.340 0.004 0.000 0.267 15 L C -0.082 176.833 176.870 0.076 0.000 1.188 15 L CA 0.312 55.185 54.840 0.055 0.000 0.821 15 L CB -0.117 41.962 42.059 0.033 0.000 1.102 15 L HN 0.319 nan 8.230 nan 0.000 0.470 16 Y N 0.862 121.160 120.300 -0.003 0.000 2.411 16 Y HA 0.397 4.949 4.550 0.004 0.000 0.333 16 Y C 0.269 176.166 175.900 -0.004 0.000 1.186 16 Y CA 0.438 58.536 58.100 -0.003 0.000 1.381 16 Y CB 0.891 39.350 38.460 -0.003 0.000 1.273 16 Y HN 0.627 nan 8.280 nan 0.000 0.546 17 T N 5.880 119.846 114.554 -0.981 0.000 3.047 17 T HA 0.272 4.625 4.350 0.004 0.000 0.340 17 T C 0.056 174.283 174.700 -0.789 0.000 1.421 17 T CA -0.838 60.803 62.100 -0.764 0.000 1.090 17 T CB 1.039 69.716 68.868 -0.318 0.000 1.292 17 T HN 0.839 nan 8.240 nan 0.000 0.480 18 R N 2.063 122.240 120.500 -0.539 0.000 2.357 18 R HA 0.054 4.397 4.340 0.004 0.000 0.202 18 R C 0.846 177.046 176.300 -0.166 0.000 1.047 18 R CA -0.017 55.922 56.100 -0.269 0.000 1.034 18 R CB -0.129 30.100 30.300 -0.118 0.000 0.875 18 R HN 0.391 nan 8.270 nan 0.000 0.473 19 N N 1.947 120.536 118.700 -0.185 0.000 2.429 19 N HA -0.104 4.639 4.740 0.004 0.000 0.271 19 N C 0.378 175.838 175.510 -0.082 0.000 1.272 19 N CA 0.397 53.380 53.050 -0.112 0.000 0.921 19 N CB 0.795 39.218 38.487 -0.107 0.000 1.128 19 N HN 0.032 nan 8.380 nan 0.000 0.481 20 D N 2.954 123.322 120.400 -0.053 0.000 2.230 20 D HA -0.196 4.446 4.640 0.004 0.000 0.189 20 D C 0.207 176.491 176.300 -0.027 0.000 1.006 20 D CA 1.084 55.065 54.000 -0.032 0.000 0.853 20 D CB -0.143 40.643 40.800 -0.024 0.000 0.959 20 D HN 0.380 nan 8.370 nan 0.000 0.449 21 V N 1.140 121.037 119.914 -0.029 0.000 3.035 21 V HA -0.204 3.918 4.120 0.004 0.000 0.279 21 V C 0.851 176.934 176.094 -0.018 0.000 1.460 21 V CA 0.763 63.048 62.300 -0.024 0.000 1.463 21 V CB -0.685 31.120 31.823 -0.029 0.000 0.834 21 V HN 0.440 nan 8.190 nan 0.000 0.478 22 S N 2.564 118.258 115.700 -0.011 0.000 2.560 22 S HA 0.060 4.533 4.470 0.004 0.000 0.284 22 S C 0.657 175.254 174.600 -0.005 0.000 1.327 22 S CA -0.114 58.082 58.200 -0.005 0.000 1.055 22 S CB 0.722 63.919 63.200 -0.004 0.000 0.868 22 S HN 0.736 nan 8.310 nan 0.000 0.506 23 D N 1.805 122.206 120.400 0.001 0.000 2.311 23 D HA -0.069 4.574 4.640 0.004 0.000 0.212 23 D C 1.903 178.203 176.300 -0.000 0.000 0.972 23 D CA 1.352 55.353 54.000 0.002 0.000 0.887 23 D CB -0.207 40.600 40.800 0.010 0.000 0.915 23 D HN 0.570 nan 8.370 nan 0.000 0.497 24 S N 0.354 116.053 115.700 -0.001 0.000 2.344 24 S HA -0.188 4.284 4.470 0.004 0.000 0.217 24 S C 1.745 176.342 174.600 -0.005 0.000 1.033 24 S CA 1.141 59.340 58.200 -0.002 0.000 1.017 24 S CB -0.118 63.081 63.200 -0.002 0.000 0.941 24 S HN 0.228 nan 8.310 nan 0.000 0.430 25 E N 0.687 120.882 120.200 -0.008 0.000 2.204 25 E HA -0.077 4.276 4.350 0.004 0.000 0.194 25 E C 2.255 178.847 176.600 -0.013 0.000 0.989 25 E CA 0.699 57.092 56.400 -0.011 0.000 0.824 25 E CB -0.045 29.647 29.700 -0.013 0.000 0.756 25 E HN 0.500 nan 8.360 nan 0.000 0.477 26 K N 1.355 121.747 120.400 -0.013 0.000 1.978 26 K HA -0.168 4.154 4.320 0.004 0.000 0.214 26 K C 2.094 178.686 176.600 -0.013 0.000 1.049 26 K CA 1.434 57.712 56.287 -0.016 0.000 0.939 26 K CB -0.105 32.386 32.500 -0.015 0.000 0.721 26 K HN -0.019 nan 8.250 nan 0.000 0.441 27 K N 0.422 120.817 120.400 -0.008 0.000 2.103 27 K HA -0.154 4.169 4.320 0.004 0.000 0.207 27 K C 2.228 178.824 176.600 -0.007 0.000 1.048 27 K CA 1.314 57.597 56.287 -0.006 0.000 0.930 27 K CB -0.188 32.310 32.500 -0.002 0.000 0.716 27 K HN 0.175 nan 8.250 nan 0.000 0.444 28 A N 1.118 123.933 122.820 -0.008 0.000 1.877 28 A HA -0.152 4.170 4.320 0.004 0.000 0.216 28 A C 2.293 179.870 177.584 -0.012 0.000 1.186 28 A CA 2.037 54.069 52.037 -0.009 0.000 0.620 28 A CB -0.987 18.008 19.000 -0.009 0.000 0.822 28 A HN 0.245 nan 8.150 nan 0.000 0.443 29 T N -0.121 114.424 114.554 -0.015 0.000 2.674 29 T HA -0.125 4.227 4.350 0.004 0.000 0.265 29 T C 1.882 176.569 174.700 -0.021 0.000 1.039 29 T CA 1.601 63.690 62.100 -0.020 0.000 1.150 29 T CB -0.594 68.260 68.868 -0.023 0.000 0.864 29 T HN 0.133 nan 8.240 nan 0.000 0.427 30 V N 1.715 121.617 119.914 -0.019 0.000 2.370 30 V HA -0.192 3.931 4.120 0.004 0.000 0.252 30 V C 2.705 178.790 176.094 -0.015 0.000 1.068 30 V CA 1.720 64.009 62.300 -0.018 0.000 1.061 30 V CB -0.533 31.282 31.823 -0.014 0.000 0.656 30 V HN 0.416 nan 8.190 nan 0.000 0.455 31 E N -0.274 119.919 120.200 -0.011 0.000 2.051 31 E HA -0.135 4.218 4.350 0.004 0.000 0.189 31 E C 2.095 178.690 176.600 -0.008 0.000 0.979 31 E CA 0.929 57.324 56.400 -0.007 0.000 0.803 31 E CB -0.273 29.424 29.700 -0.005 0.000 0.761 31 E HN 0.460 nan 8.360 nan 0.000 0.451 32 L N 1.070 122.286 121.223 -0.011 0.000 2.012 32 L HA -0.169 4.173 4.340 0.004 0.000 0.210 32 L C 2.346 179.206 176.870 -0.016 0.000 1.073 32 L CA 1.571 56.404 54.840 -0.012 0.000 0.748 32 L CB -0.795 41.255 42.059 -0.016 0.000 0.891 32 L HN 0.117 nan 8.230 nan 0.000 0.431 33 L N -0.557 120.650 121.223 -0.028 0.000 1.994 33 L HA -0.227 4.116 4.340 0.004 0.000 0.208 33 L C 2.388 179.237 176.870 -0.035 0.000 1.071 33 L CA 1.465 56.279 54.840 -0.045 0.000 0.745 33 L CB -0.864 41.163 42.059 -0.053 0.000 0.892 33 L HN 0.370 nan 8.230 nan 0.000 0.431 34 N N -0.053 118.634 118.700 -0.021 0.000 2.334 34 N HA -0.216 4.526 4.740 0.004 0.000 0.187 34 N C 1.914 177.427 175.510 0.005 0.000 1.016 34 N CA 1.046 54.090 53.050 -0.010 0.000 0.879 34 N CB -0.151 38.333 38.487 -0.005 0.000 0.965 34 N HN 0.305 nan 8.380 nan 0.000 0.438 35 R N 0.630 121.135 120.500 0.009 0.000 2.073 35 R HA -0.036 4.307 4.340 0.004 0.000 0.229 35 R C 1.739 178.071 176.300 0.052 0.000 1.120 35 R CA 0.925 57.039 56.100 0.024 0.000 0.967 35 R CB 0.163 30.474 30.300 0.019 0.000 0.862 35 R HN 0.200 nan 8.270 nan 0.000 0.436 36 Q N 0.140 119.971 119.800 0.052 0.000 2.046 36 Q HA -0.101 4.242 4.340 0.004 0.000 0.200 36 Q C 2.274 178.362 176.000 0.146 0.000 0.975 36 Q CA 1.275 57.154 55.803 0.126 0.000 0.836 36 Q CB -0.423 28.318 28.738 0.004 0.000 0.896 36 Q HN 0.202 nan 8.270 nan 0.000 0.428 37 V N 1.668 121.589 119.914 0.012 0.000 2.282 37 V HA -0.290 3.832 4.120 0.004 0.000 0.249 37 V C 2.405 178.551 176.094 0.086 0.000 1.057 37 V CA 1.768 64.075 62.300 0.012 0.000 1.032 37 V CB -0.673 31.140 31.823 -0.017 0.000 0.645 37 V HN 0.275 nan 8.190 nan 0.000 0.447 38 I N -0.524 120.087 120.570 0.068 0.000 2.127 38 I HA -0.354 3.819 4.170 0.004 0.000 0.241 38 I C 2.681 178.845 176.117 0.078 0.000 1.075 38 I CA 2.199 63.536 61.300 0.061 0.000 1.334 38 I CB -0.512 37.513 38.000 0.041 0.000 1.040 38 I HN 0.395 nan 8.210 nan 0.000 0.405 39 Q N 0.699 120.558 119.800 0.097 0.000 2.045 39 Q HA -0.245 4.098 4.340 0.004 0.000 0.206 39 Q C 2.294 178.317 176.000 0.038 0.000 0.991 39 Q CA 2.145 57.983 55.803 0.059 0.000 0.851 39 Q CB -0.141 28.637 28.738 0.066 0.000 0.911 39 Q HN 0.333 nan 8.270 nan 0.000 0.418 40 F N 0.527 120.440 119.950 -0.061 0.000 2.102 40 F HA -0.196 4.334 4.527 0.004 0.000 0.298 40 F C 2.166 177.936 175.800 -0.050 0.000 1.105 40 F CA 1.187 59.146 58.000 -0.068 0.000 1.239 40 F CB -0.342 38.636 39.000 -0.038 0.000 0.991 40 F HN 0.116 nan 8.300 nan 0.000 0.474 41 I N -0.162 120.510 120.570 0.170 0.000 2.194 41 I HA -0.337 3.836 4.170 0.004 0.000 0.246 41 I C 2.109 178.249 176.117 0.038 0.000 1.093 41 I CA 1.902 63.255 61.300 0.088 0.000 1.355 41 I CB -0.454 37.588 38.000 0.069 0.000 1.046 41 I HN 0.119 nan 8.210 nan 0.000 0.413 42 D N 0.600 121.012 120.400 0.021 0.000 2.149 42 D HA -0.162 4.481 4.640 0.004 0.000 0.201 42 D C 1.964 178.237 176.300 -0.046 0.000 0.972 42 D CA 0.711 54.709 54.000 -0.003 0.000 0.835 42 D CB 0.073 40.875 40.800 0.003 0.000 0.966 42 D HN 0.104 nan 8.370 nan 0.000 0.476 43 L N 0.325 121.485 121.223 -0.105 0.000 2.141 43 L HA -0.090 4.252 4.340 0.004 0.000 0.209 43 L C 2.236 179.026 176.870 -0.133 0.000 1.094 43 L CA 1.911 56.629 54.840 -0.203 0.000 0.763 43 L CB -0.862 40.928 42.059 -0.447 0.000 0.908 43 L HN 0.139 nan 8.230 nan 0.000 0.437 44 S N -1.277 114.384 115.700 -0.066 0.000 2.383 44 S HA -0.162 4.311 4.470 0.004 0.000 0.227 44 S C 2.033 176.589 174.600 -0.072 0.000 1.026 44 S CA 1.307 59.490 58.200 -0.029 0.000 0.981 44 S CB -0.892 62.321 63.200 0.022 0.000 0.818 44 S HN 0.473 nan 8.310 nan 0.000 0.472 45 L N 0.720 121.908 121.223 -0.057 0.000 2.056 45 L HA 0.053 4.395 4.340 0.004 0.000 0.207 45 L C 2.625 179.405 176.870 -0.149 0.000 1.078 45 L CA 1.140 55.939 54.840 -0.068 0.000 0.749 45 L CB -0.566 41.493 42.059 -0.000 0.000 0.901 45 L HN 0.294 nan 8.230 nan 0.000 0.433 46 I N -0.508 119.977 120.570 -0.142 0.000 2.286 46 I HA -0.287 3.886 4.170 0.004 0.000 0.248 46 I C 2.474 178.384 176.117 -0.344 0.000 1.115 46 I CA 1.471 62.615 61.300 -0.260 0.000 1.392 46 I CB -0.479 37.437 38.000 -0.140 0.000 1.065 46 I HN 0.279 nan 8.210 nan 0.000 0.418 47 T N 0.487 114.933 114.554 -0.181 0.000 2.708 47 T HA -0.161 4.192 4.350 0.004 0.000 0.266 47 T C 1.962 176.459 174.700 -0.338 0.000 1.037 47 T CA 1.080 63.097 62.100 -0.137 0.000 1.146 47 T CB -0.102 68.773 68.868 0.012 0.000 0.865 47 T HN 0.147 nan 8.240 nan 0.000 0.435 48 K N 0.980 121.087 120.400 -0.489 0.000 2.211 48 K HA 0.043 4.366 4.320 0.004 0.000 0.203 48 K C 2.481 178.366 176.600 -1.192 0.000 1.050 48 K CA 0.688 56.409 56.287 -0.942 0.000 0.945 48 K CB -0.268 31.601 32.500 -1.050 0.000 0.732 48 K HN 0.315 nan 8.250 nan 0.000 0.451 49 Q N 0.294 119.695 119.800 -0.666 0.000 2.050 49 Q HA -0.088 4.255 4.340 0.004 0.000 0.202 49 Q C 2.046 177.896 176.000 -0.250 0.000 0.980 49 Q CA 1.719 57.346 55.803 -0.294 0.000 0.840 49 Q CB -0.208 28.367 28.738 -0.272 0.000 0.898 49 Q HN 0.270 nan 8.270 nan 0.000 0.424 50 A N -0.126 122.447 122.820 -0.411 0.000 1.877 50 A HA -0.244 4.079 4.320 0.004 0.000 0.216 50 A C 1.912 179.303 177.584 -0.322 0.000 1.186 50 A CA 1.983 53.757 52.037 -0.438 0.000 0.620 50 A CB -1.002 17.852 19.000 -0.243 0.000 0.822 50 A HN 0.557 nan 8.150 nan 0.000 0.443 51 H N -1.239 117.596 119.070 -0.391 0.000 2.265 51 H HA -0.244 4.314 4.556 0.004 0.000 0.293 51 H C 1.874 177.222 175.328 0.033 0.000 1.089 51 H CA 2.817 58.673 56.048 -0.319 0.000 1.244 51 H CB -0.267 29.128 29.762 -0.612 0.000 1.355 51 H HN 0.649 nan 8.280 nan 0.000 0.485 52 W N 0.350 121.687 121.300 0.060 0.000 2.409 52 W HA 0.002 4.664 4.660 0.003 0.000 0.299 52 W C 1.542 178.103 176.519 0.071 0.000 1.203 52 W CA 0.643 58.023 57.345 0.058 0.000 1.298 52 W CB -0.693 28.825 29.460 0.097 0.000 1.127 52 W HN 0.352 nan 8.180 nan 0.000 0.528 53 N N 0.415 119.287 118.700 0.286 0.000 2.336 53 N HA 0.034 4.777 4.740 0.004 0.000 0.189 53 N C 0.772 176.457 175.510 0.292 0.000 1.113 53 N CA 0.269 53.490 53.050 0.284 0.000 0.858 53 N CB 0.018 38.706 38.487 0.336 0.000 0.970 53 N HN 0.231 nan 8.380 nan 0.000 0.471 54 M N 0.015 119.694 119.600 0.131 0.000 2.247 54 M HA 0.425 4.908 4.480 0.004 0.000 0.326 54 M C -0.341 176.121 176.300 0.270 0.000 1.134 54 M CA -0.005 55.455 55.300 0.267 0.000 1.136 54 M CB 1.125 33.834 32.600 0.183 0.000 1.454 54 M HN -0.220 nan 8.290 nan 0.000 0.467 55 R N 0.408 121.050 120.500 0.236 0.000 2.692 55 R HA 0.814 5.156 4.340 0.004 0.000 0.269 55 R C -0.618 175.742 176.300 0.100 0.000 1.030 55 R CA -0.389 55.723 56.100 0.020 0.000 0.882 55 R CB 2.068 32.331 30.300 -0.062 0.000 1.250 55 R HN 1.171 nan 8.270 nan 0.000 0.465 56 G N 0.357 109.181 108.800 0.040 0.000 2.352 56 G HA2 0.209 4.172 3.960 0.004 0.000 0.324 56 G HA3 0.209 4.172 3.960 0.004 0.000 0.324 56 G C -1.170 173.790 174.900 0.099 0.000 1.249 56 G CA -0.543 44.597 45.100 0.067 0.000 1.053 56 G HN 0.780 nan 8.290 nan 0.000 0.492 57 A N -0.275 122.590 122.820 0.076 0.000 2.540 57 A HA 0.536 4.859 4.320 0.004 0.000 0.239 57 A C 1.310 178.943 177.584 0.080 0.000 1.061 57 A CA 1.598 53.674 52.037 0.065 0.000 0.758 57 A CB -0.488 18.537 19.000 0.042 0.000 0.991 57 A HN 2.281 nan 8.150 nan 0.000 0.502 58 N N 0.552 119.291 118.700 0.065 0.000 2.741 58 N HA -0.236 4.506 4.740 0.004 0.000 0.250 58 N C 0.450 175.988 175.510 0.046 0.000 1.115 58 N CA 0.790 53.860 53.050 0.032 0.000 0.724 58 N CB -1.088 37.398 38.487 -0.002 0.000 1.090 58 N HN 0.791 nan 8.380 nan 0.000 0.558 59 F N 0.959 120.897 119.950 -0.019 0.000 1.997 59 F HA -0.201 4.329 4.527 0.004 0.000 0.296 59 F C 2.220 178.011 175.800 -0.014 0.000 1.160 59 F CA 1.950 59.939 58.000 -0.019 0.000 1.176 59 F CB -0.526 38.450 39.000 -0.040 0.000 0.964 59 F HN 0.187 nan 8.300 nan 0.000 0.484 60 I N 1.327 121.649 120.570 -0.414 0.000 2.143 60 I HA -0.345 3.827 4.170 0.004 0.000 0.245 60 I C 2.426 178.345 176.117 -0.330 0.000 1.068 60 I CA 1.883 62.895 61.300 -0.480 0.000 1.326 60 I CB -1.225 36.721 38.000 -0.090 0.000 1.028 60 I HN 0.351 nan 8.210 nan 0.000 0.412 61 A N -0.863 121.826 122.820 -0.218 0.000 1.902 61 A HA -0.138 4.184 4.320 0.004 0.000 0.217 61 A C 2.371 179.802 177.584 -0.255 0.000 1.181 61 A CA 2.123 54.036 52.037 -0.206 0.000 0.623 61 A CB -1.118 17.782 19.000 -0.166 0.000 0.818 61 A HN 0.337 nan 8.150 nan 0.000 0.443 62 V N -0.671 119.096 119.914 -0.246 0.000 2.407 62 V HA -0.210 3.913 4.120 0.004 0.000 0.245 62 V C 2.412 178.344 176.094 -0.270 0.000 1.041 62 V CA 2.251 64.409 62.300 -0.236 0.000 1.040 62 V CB -1.013 30.728 31.823 -0.136 0.000 0.671 62 V HN 0.860 nan 8.190 nan 0.000 0.455 63 H N 1.182 119.968 119.070 -0.473 0.000 2.289 63 H HA -0.226 4.332 4.556 0.004 0.000 0.296 63 H C 2.227 177.422 175.328 -0.222 0.000 1.091 63 H CA 2.562 58.320 56.048 -0.483 0.000 1.274 63 H CB -0.037 29.098 29.762 -1.044 0.000 1.364 63 H HN 0.536 nan 8.280 nan 0.000 0.490 64 E N -0.232 119.788 120.200 -0.299 0.000 2.107 64 E HA -0.158 4.195 4.350 0.004 0.000 0.191 64 E C 2.393 178.767 176.600 -0.376 0.000 0.982 64 E CA 0.909 57.139 56.400 -0.283 0.000 0.809 64 E CB -0.140 29.453 29.700 -0.179 0.000 0.756 64 E HN 0.566 nan 8.360 nan 0.000 0.459 65 M N 0.966 120.306 119.600 -0.432 0.000 2.149 65 M HA -0.189 4.294 4.480 0.004 0.000 0.261 65 M C 1.942 177.679 176.300 -0.938 0.000 1.064 65 M CA 1.421 56.335 55.300 -0.644 0.000 1.102 65 M CB 0.016 32.246 32.600 -0.616 0.000 1.369 65 M HN 0.117 nan 8.290 nan 0.000 0.408 66 L N -0.210 120.612 121.223 -0.668 0.000 2.083 66 L HA -0.234 4.108 4.340 0.004 0.000 0.209 66 L C 1.921 178.492 176.870 -0.499 0.000 1.083 66 L CA 1.072 55.577 54.840 -0.558 0.000 0.752 66 L CB -1.054 40.835 42.059 -0.283 0.000 0.899 66 L HN 0.272 nan 8.230 nan 0.000 0.433 67 D N 0.289 120.378 120.400 -0.518 0.000 2.221 67 D HA -0.140 4.503 4.640 0.004 0.000 0.204 67 D C 2.087 178.196 176.300 -0.319 0.000 0.982 67 D CA 1.394 55.123 54.000 -0.451 0.000 0.857 67 D CB -0.179 40.368 40.800 -0.421 0.000 0.934 67 D HN 0.368 nan 8.370 nan 0.000 0.475 68 G N -0.059 108.497 108.800 -0.406 0.000 2.404 68 G HA2 -0.219 3.744 3.960 0.004 0.000 0.215 68 G HA3 -0.219 3.744 3.960 0.004 0.000 0.215 68 G C 1.326 176.103 174.900 -0.205 0.000 1.174 68 G CA 0.167 45.076 45.100 -0.318 0.000 0.780 68 G HN 0.143 nan 8.290 nan 0.000 0.537 69 F N 0.935 120.662 119.950 -0.372 0.000 2.102 69 F HA 0.074 4.603 4.527 0.004 0.000 0.298 69 F C 2.625 178.438 175.800 0.022 0.000 1.105 69 F CA 0.877 58.649 58.000 -0.380 0.000 1.239 69 F CB -0.971 37.834 39.000 -0.325 0.000 0.991 69 F HN 0.067 nan 8.300 nan 0.000 0.474 70 R N 0.145 120.721 120.500 0.127 0.000 2.096 70 R HA -0.182 4.161 4.340 0.004 0.000 0.240 70 R C 2.066 178.421 176.300 0.092 0.000 1.139 70 R CA 2.236 58.380 56.100 0.075 0.000 0.952 70 R CB -0.606 29.645 30.300 -0.081 0.000 0.854 70 R HN 0.241 nan 8.270 nan 0.000 0.436 71 T N 0.596 115.179 114.554 0.049 0.000 2.652 71 T HA -0.154 4.199 4.350 0.004 0.000 0.267 71 T C 1.828 176.596 174.700 0.114 0.000 1.039 71 T CA 1.605 63.735 62.100 0.050 0.000 1.153 71 T CB -0.373 68.502 68.868 0.012 0.000 0.863 71 T HN 0.496 nan 8.240 nan 0.000 0.428 72 A N 1.021 123.974 122.820 0.222 0.000 1.902 72 A HA -0.011 4.311 4.320 0.004 0.000 0.217 72 A C 2.227 180.009 177.584 0.331 0.000 1.181 72 A CA 1.126 53.334 52.037 0.286 0.000 0.623 72 A CB -0.842 18.525 19.000 0.612 0.000 0.818 72 A HN 0.335 nan 8.150 nan 0.000 0.443 73 L N 0.044 121.517 121.223 0.417 0.000 1.990 73 L HA -0.192 4.151 4.340 0.004 0.000 0.213 73 L C 2.408 179.458 176.870 0.301 0.000 1.072 73 L CA 1.880 56.972 54.840 0.420 0.000 0.755 73 L CB -0.599 41.644 42.059 0.308 0.000 0.889 73 L HN 0.453 nan 8.230 nan 0.000 0.432 74 I N -0.893 119.779 120.570 0.171 0.000 2.361 74 I HA -0.270 3.903 4.170 0.004 0.000 0.251 74 I C 1.942 178.082 176.117 0.038 0.000 1.133 74 I CA 0.959 62.315 61.300 0.093 0.000 1.413 74 I CB -0.482 37.551 38.000 0.055 0.000 1.073 74 I HN 0.309 nan 8.210 nan 0.000 0.424 75 D N 0.027 120.427 120.400 -0.000 0.000 2.097 75 D HA -0.173 4.470 4.640 0.004 0.000 0.197 75 D C 2.122 178.346 176.300 -0.127 0.000 0.984 75 D CA 1.318 55.263 54.000 -0.093 0.000 0.826 75 D CB -0.390 40.307 40.800 -0.171 0.000 0.973 75 D HN 0.400 nan 8.370 nan 0.000 0.460 76 H N 0.782 119.842 119.070 -0.017 0.000 2.353 76 H HA -0.038 4.521 4.556 0.004 0.000 0.300 76 H C 2.399 177.578 175.328 -0.248 0.000 1.090 76 H CA 0.428 56.399 56.048 -0.128 0.000 1.327 76 H CB -0.509 29.177 29.762 -0.127 0.000 1.383 76 H HN 0.149 nan 8.280 nan 0.000 0.508 77 L N 0.643 121.814 121.223 -0.086 0.000 1.990 77 L HA -0.204 4.138 4.340 0.004 0.000 0.213 77 L C 2.354 179.168 176.870 -0.093 0.000 1.072 77 L CA 1.988 56.743 54.840 -0.142 0.000 0.755 77 L CB -0.325 41.743 42.059 0.015 0.000 0.889 77 L HN 0.218 nan 8.230 nan 0.000 0.432 78 D N -1.186 119.183 120.400 -0.050 0.000 2.144 78 D HA -0.190 4.452 4.640 0.004 0.000 0.199 78 D C 1.801 178.068 176.300 -0.054 0.000 0.984 78 D CA 1.880 55.855 54.000 -0.042 0.000 0.834 78 D CB 0.246 41.028 40.800 -0.030 0.000 0.955 78 D HN 0.428 nan 8.370 nan 0.000 0.465 79 T N 0.534 115.050 114.554 -0.063 0.000 2.788 79 T HA -0.106 4.246 4.350 0.004 0.000 0.268 79 T C 2.134 176.793 174.700 -0.069 0.000 1.044 79 T CA 1.013 63.078 62.100 -0.057 0.000 1.139 79 T CB -0.044 68.798 68.868 -0.043 0.000 0.867 79 T HN 0.215 nan 8.240 nan 0.000 0.454 80 M N 0.851 120.387 119.600 -0.106 0.000 2.123 80 M HA 0.042 4.525 4.480 0.004 0.000 0.263 80 M C 2.928 179.176 176.300 -0.087 0.000 1.069 80 M CA 1.419 56.646 55.300 -0.121 0.000 1.133 80 M CB -0.517 31.958 32.600 -0.208 0.000 1.356 80 M HN 0.291 nan 8.290 nan 0.000 0.415 81 A N 0.657 123.430 122.820 -0.079 0.000 1.892 81 A HA -0.208 4.114 4.320 0.004 0.000 0.218 81 A C 1.898 179.457 177.584 -0.041 0.000 1.188 81 A CA 1.967 53.974 52.037 -0.051 0.000 0.631 81 A CB -0.830 18.147 19.000 -0.038 0.000 0.822 81 A HN 0.563 nan 8.150 nan 0.000 0.447 82 E N -1.323 118.852 120.200 -0.041 0.000 2.347 82 E HA -0.155 4.198 4.350 0.004 0.000 0.196 82 E C 2.144 178.722 176.600 -0.037 0.000 1.008 82 E CA 0.788 57.167 56.400 -0.035 0.000 0.852 82 E CB -0.037 29.644 29.700 -0.032 0.000 0.783 82 E HN 0.452 nan 8.360 nan 0.000 0.505 83 R N 1.219 121.693 120.500 -0.043 0.000 2.090 83 R HA 0.008 4.351 4.340 0.004 0.000 0.228 83 R C 1.870 178.146 176.300 -0.039 0.000 1.110 83 R CA 1.428 57.502 56.100 -0.042 0.000 0.973 83 R CB -0.540 29.731 30.300 -0.048 0.000 0.869 83 R HN 0.115 nan 8.270 nan 0.000 0.440 84 A N -0.101 122.696 122.820 -0.039 0.000 1.855 84 A HA -0.068 4.255 4.320 0.004 0.000 0.215 84 A C 2.253 179.819 177.584 -0.029 0.000 1.191 84 A CA 1.706 53.724 52.037 -0.033 0.000 0.613 84 A CB -0.840 18.142 19.000 -0.030 0.000 0.829 84 A HN 0.142 nan 8.150 nan 0.000 0.442 85 V N 0.102 119.999 119.914 -0.028 0.000 2.469 85 V HA -0.355 3.767 4.120 0.004 0.000 0.251 85 V C 2.613 178.688 176.094 -0.032 0.000 1.064 85 V CA 2.336 64.621 62.300 -0.025 0.000 1.066 85 V CB -1.031 30.779 31.823 -0.022 0.000 0.667 85 V HN 0.637 nan 8.190 nan 0.000 0.461 86 Q N -0.495 119.283 119.800 -0.036 0.000 2.124 86 Q HA -0.081 4.262 4.340 0.004 0.000 0.202 86 Q C 1.926 177.895 176.000 -0.051 0.000 0.977 86 Q CA 1.288 57.065 55.803 -0.044 0.000 0.850 86 Q CB -0.137 28.576 28.738 -0.041 0.000 0.901 86 Q HN 0.551 nan 8.270 nan 0.000 0.429 87 L N -0.882 120.315 121.223 -0.044 0.000 2.627 87 L HA 0.159 4.502 4.340 0.004 0.000 0.232 87 L C 1.010 177.856 176.870 -0.040 0.000 1.150 87 L CA 0.403 55.217 54.840 -0.044 0.000 0.917 87 L CB -0.040 41.998 42.059 -0.035 0.000 1.104 87 L HN 0.462 nan 8.230 nan 0.000 0.445 88 G N -0.571 108.206 108.800 -0.039 0.000 2.195 88 G HA2 -0.230 3.733 3.960 0.004 0.000 0.246 88 G HA3 -0.230 3.733 3.960 0.004 0.000 0.246 88 G C 0.628 175.520 174.900 -0.013 0.000 0.984 88 G CA -0.158 44.926 45.100 -0.027 0.000 0.633 88 G HN 0.505 nan 8.290 nan 0.000 0.525 89 G N -1.102 107.689 108.800 -0.015 0.000 2.516 89 G HA2 0.580 4.542 3.960 0.004 0.000 0.276 89 G HA3 0.580 4.542 3.960 0.004 0.000 0.276 89 G C -0.398 174.497 174.900 -0.008 0.000 1.390 89 G CA 0.266 45.360 45.100 -0.010 0.000 1.050 89 G HN 1.061 nan 8.290 nan 0.000 0.519 90 V N 0.303 120.214 119.914 -0.006 0.000 2.482 90 V HA 0.573 4.695 4.120 0.004 0.000 0.295 90 V C 0.458 176.549 176.094 -0.005 0.000 1.026 90 V CA -0.766 61.531 62.300 -0.004 0.000 0.856 90 V CB 1.107 32.930 31.823 0.001 0.000 1.001 90 V HN 1.077 nan 8.190 nan 0.000 0.424 91 A N 6.584 129.399 122.820 -0.008 0.000 2.488 91 A HA 0.626 4.948 4.320 0.004 0.000 0.249 91 A C -0.391 177.192 177.584 -0.002 0.000 1.083 91 A CA 0.163 52.195 52.037 -0.009 0.000 0.768 91 A CB -0.055 18.938 19.000 -0.013 0.000 1.017 91 A HN 0.804 nan 8.150 nan 0.000 0.496 92 L N 3.043 124.266 121.223 0.000 0.000 2.298 92 L HA 0.615 4.958 4.340 0.004 0.000 0.284 92 L C 0.921 177.798 176.870 0.011 0.000 1.013 92 L CA -0.090 54.754 54.840 0.006 0.000 0.824 92 L CB 1.877 43.941 42.059 0.007 0.000 1.221 92 L HN 0.874 nan 8.230 nan 0.000 0.418 93 G N 0.615 109.423 108.800 0.014 0.000 4.765 93 G HA2 0.083 4.046 3.960 0.004 0.000 0.276 93 G HA3 0.083 4.046 3.960 0.004 0.000 0.276 93 G C 0.243 175.157 174.900 0.022 0.000 0.986 93 G CA -0.036 45.076 45.100 0.020 0.000 0.755 93 G HN 0.511 nan 8.290 nan 0.000 0.391 94 T N -2.943 111.623 114.554 0.020 0.000 2.868 94 T HA 0.306 4.659 4.350 0.004 0.000 0.292 94 T C 1.516 176.232 174.700 0.026 0.000 1.028 94 T CA 0.663 62.777 62.100 0.022 0.000 1.059 94 T CB 1.817 70.696 68.868 0.019 0.000 0.991 94 T HN -0.058 nan 8.240 nan 0.000 0.531 95 T N 0.746 115.317 114.554 0.028 0.000 2.803 95 T HA -0.162 4.190 4.350 0.004 0.000 0.269 95 T C 1.907 176.625 174.700 0.029 0.000 1.052 95 T CA 1.629 63.748 62.100 0.032 0.000 1.136 95 T CB -0.456 68.433 68.868 0.035 0.000 0.864 95 T HN 0.651 nan 8.240 nan 0.000 0.467 96 Q N 0.709 120.524 119.800 0.025 0.000 1.993 96 Q HA -0.032 4.311 4.340 0.004 0.000 0.202 96 Q C 2.548 178.561 176.000 0.022 0.000 0.984 96 Q CA 1.320 57.136 55.803 0.022 0.000 0.837 96 Q CB -1.347 27.403 28.738 0.019 0.000 0.902 96 Q HN 0.487 nan 8.270 nan 0.000 0.423 97 V N 1.887 121.814 119.914 0.021 0.000 2.453 97 V HA -0.239 3.884 4.120 0.004 0.000 0.252 97 V C 2.444 178.552 176.094 0.022 0.000 1.068 97 V CA 1.324 63.636 62.300 0.020 0.000 1.070 97 V CB -0.611 31.223 31.823 0.018 0.000 0.664 97 V HN 0.238 nan 8.190 nan 0.000 0.461 98 I N 0.864 121.449 120.570 0.026 0.000 2.133 98 I HA -0.192 3.980 4.170 0.004 0.000 0.238 98 I C 2.390 178.524 176.117 0.028 0.000 1.074 98 I CA 1.778 63.095 61.300 0.029 0.000 1.342 98 I CB -1.607 36.412 38.000 0.033 0.000 1.053 98 I HN 0.463 nan 8.210 nan 0.000 0.404 99 N N 0.759 119.477 118.700 0.030 0.000 2.519 99 N HA -0.165 4.577 4.740 0.004 0.000 0.186 99 N C 1.766 177.292 175.510 0.026 0.000 1.062 99 N CA 1.365 54.433 53.050 0.031 0.000 0.910 99 N CB 0.204 38.711 38.487 0.033 0.000 0.958 99 N HN 0.326 nan 8.380 nan 0.000 0.445 100 S N -0.258 115.456 115.700 0.023 0.000 2.475 100 S HA 0.160 4.633 4.470 0.004 0.000 0.224 100 S C 1.093 175.704 174.600 0.018 0.000 1.042 100 S CA 0.192 58.404 58.200 0.019 0.000 0.935 100 S CB 0.199 63.409 63.200 0.018 0.000 0.801 100 S HN 0.297 nan 8.310 nan 0.000 0.509 101 K N 1.551 121.962 120.400 0.019 0.000 2.506 101 K HA 0.161 4.484 4.320 0.004 0.000 0.204 101 K C -0.137 176.474 176.600 0.018 0.000 1.045 101 K CA -0.069 56.228 56.287 0.017 0.000 1.074 101 K CB 0.998 33.508 32.500 0.016 0.000 0.842 101 K HN 0.253 nan 8.250 nan 0.000 0.514 102 T N 2.922 117.487 114.554 0.020 0.000 2.814 102 T HA 0.152 4.505 4.350 0.004 0.000 0.297 102 T C -1.605 173.103 174.700 0.014 0.000 0.956 102 T CA -1.287 60.824 62.100 0.018 0.000 1.123 102 T CB 0.795 69.676 68.868 0.022 0.000 0.902 102 T HN 0.039 nan 8.240 nan 0.000 0.528 103 P HA 0.241 nan 4.420 nan 0.000 0.257 103 P C -0.264 177.038 177.300 0.003 0.000 1.281 103 P CA -0.023 63.079 63.100 0.004 0.000 0.826 103 P CB 0.171 31.870 31.700 -0.002 0.000 1.237 104 L N 0.605 121.833 121.223 0.007 0.000 2.282 104 L HA 0.336 4.678 4.340 0.004 0.000 0.288 104 L C 0.651 177.542 176.870 0.036 0.000 1.033 104 L CA -0.910 53.940 54.840 0.017 0.000 0.807 104 L CB 1.416 43.482 42.059 0.013 0.000 1.209 104 L HN -0.235 nan 8.230 nan 0.000 0.423 105 K N 2.144 122.566 120.400 0.037 0.000 2.436 105 K HA 0.051 4.374 4.320 0.004 0.000 0.282 105 K C 0.444 177.081 176.600 0.061 0.000 1.044 105 K CA -0.068 56.241 56.287 0.036 0.000 1.028 105 K CB 0.739 33.250 32.500 0.018 0.000 0.919 105 K HN 0.555 nan 8.250 nan 0.000 0.474 106 S N 3.218 118.955 115.700 0.062 0.000 2.817 106 S HA -0.203 4.269 4.470 0.004 0.000 0.333 106 S C -0.468 174.203 174.600 0.119 0.000 1.227 106 S CA -0.054 58.202 58.200 0.092 0.000 1.027 106 S CB 0.019 63.259 63.200 0.067 0.000 0.732 106 S HN 0.383 nan 8.310 nan 0.000 0.499 107 Y N 7.085 127.411 120.300 0.043 0.000 2.335 107 Y HA 0.357 4.909 4.550 0.004 0.000 0.331 107 Y C -1.645 174.283 175.900 0.047 0.000 1.094 107 Y CA -2.007 56.124 58.100 0.053 0.000 1.253 107 Y CB 0.648 39.155 38.460 0.077 0.000 1.203 107 Y HN 0.540 nan 8.280 nan 0.000 0.508 108 P HA -0.051 nan 4.420 nan 0.000 0.260 108 P C -0.227 177.099 177.300 0.043 0.000 1.185 108 P CA 0.581 63.600 63.100 -0.135 0.000 0.763 108 P CB 0.636 32.162 31.700 -0.289 0.000 0.776 109 L N 2.395 123.665 121.223 0.078 0.000 2.688 109 L HA 0.108 4.451 4.340 0.004 0.000 0.234 109 L C 1.171 178.065 176.870 0.039 0.000 1.192 109 L CA 0.276 55.189 54.840 0.123 0.000 0.984 109 L CB -0.548 41.584 42.059 0.121 0.000 1.232 109 L HN 0.407 nan 8.230 nan 0.000 0.465 110 D N 0.170 120.539 120.400 -0.052 0.000 2.510 110 D HA 0.058 4.701 4.640 0.004 0.000 0.234 110 D C 0.730 176.849 176.300 -0.302 0.000 1.178 110 D CA -0.208 53.722 54.000 -0.117 0.000 0.816 110 D CB 0.204 40.983 40.800 -0.034 0.000 1.143 110 D HN 0.354 nan 8.370 nan 0.000 0.526 111 I N -1.183 119.184 120.570 -0.339 0.000 2.779 111 I HA 0.252 4.425 4.170 0.004 0.000 0.285 111 I C 0.586 176.360 176.117 -0.572 0.000 1.134 111 I CA -0.187 60.864 61.300 -0.414 0.000 1.398 111 I CB 0.822 38.518 38.000 -0.507 0.000 1.404 111 I HN -0.190 nan 8.210 nan 0.000 0.587 112 H N 2.129 121.179 119.070 -0.034 0.000 2.602 112 H HA 0.155 4.714 4.556 0.005 0.000 0.222 112 H C 0.226 175.668 175.328 0.190 0.000 0.886 112 H CA -0.160 55.978 56.048 0.150 0.000 1.008 112 H CB -0.027 29.793 29.762 0.097 0.000 1.380 112 H HN 0.711 nan 8.280 nan 0.000 0.417 113 N N 1.368 120.186 118.700 0.197 0.000 2.395 113 N HA -0.071 4.671 4.740 0.004 0.000 0.246 113 N C 1.434 177.081 175.510 0.229 0.000 1.246 113 N CA 0.288 53.438 53.050 0.166 0.000 0.879 113 N CB 1.103 39.642 38.487 0.086 0.000 1.098 113 N HN -0.172 nan 8.380 nan 0.000 0.444 114 V N 1.981 122.025 119.914 0.217 0.000 2.255 114 V HA -0.261 3.862 4.120 0.004 0.000 0.247 114 V C 2.210 178.408 176.094 0.174 0.000 1.051 114 V CA 1.628 64.063 62.300 0.225 0.000 1.018 114 V CB -0.708 31.215 31.823 0.166 0.000 0.641 114 V HN 0.716 nan 8.190 nan 0.000 0.445 115 Q N -0.307 119.558 119.800 0.110 0.000 2.135 115 Q HA -0.232 4.110 4.340 0.004 0.000 0.204 115 Q C 2.008 178.045 176.000 0.062 0.000 0.981 115 Q CA 1.744 57.591 55.803 0.074 0.000 0.856 115 Q CB -0.626 28.142 28.738 0.049 0.000 0.902 115 Q HN 0.654 nan 8.270 nan 0.000 0.425 116 D N -0.206 120.218 120.400 0.039 0.000 2.078 116 D HA -0.140 4.502 4.640 0.004 0.000 0.193 116 D C 1.917 178.202 176.300 -0.025 0.000 0.990 116 D CA 1.031 55.007 54.000 -0.041 0.000 0.827 116 D CB -0.358 40.364 40.800 -0.131 0.000 0.975 116 D HN 0.363 nan 8.370 nan 0.000 0.451 117 H N -0.048 119.078 119.070 0.092 0.000 2.352 117 H HA -0.098 4.461 4.556 0.004 0.000 0.299 117 H C 2.237 177.660 175.328 0.159 0.000 1.097 117 H CA 0.614 56.771 56.048 0.182 0.000 1.311 117 H CB -0.330 29.564 29.762 0.219 0.000 1.377 117 H HN 0.076 nan 8.280 nan 0.000 0.504 118 L N 1.389 122.748 121.223 0.226 0.000 1.990 118 L HA -0.210 4.132 4.340 0.004 0.000 0.213 118 L C 2.379 179.313 176.870 0.106 0.000 1.072 118 L CA 1.758 56.679 54.840 0.134 0.000 0.755 118 L CB -0.552 41.561 42.059 0.089 0.000 0.889 118 L HN 0.146 nan 8.230 nan 0.000 0.432 119 K N -1.104 119.343 120.400 0.079 0.000 2.057 119 K HA -0.156 4.167 4.320 0.004 0.000 0.207 119 K C 1.960 178.597 176.600 0.060 0.000 1.049 119 K CA 1.160 57.479 56.287 0.053 0.000 0.931 119 K CB -0.150 32.363 32.500 0.022 0.000 0.714 119 K HN 0.246 nan 8.250 nan 0.000 0.440 120 E N 1.067 121.299 120.200 0.054 0.000 2.077 120 E HA -0.157 4.196 4.350 0.004 0.000 0.193 120 E C 2.143 178.874 176.600 0.218 0.000 0.989 120 E CA 1.041 57.463 56.400 0.036 0.000 0.800 120 E CB -0.220 29.367 29.700 -0.189 0.000 0.746 120 E HN 0.295 nan 8.360 nan 0.000 0.452 121 L N 0.480 121.888 121.223 0.307 0.000 2.027 121 L HA -0.152 4.191 4.340 0.004 0.000 0.206 121 L C 2.584 179.599 176.870 0.241 0.000 1.074 121 L CA 1.159 56.195 54.840 0.327 0.000 0.745 121 L CB -0.595 41.585 42.059 0.202 0.000 0.898 121 L HN 0.062 nan 8.230 nan 0.000 0.433 122 A N -0.021 122.873 122.820 0.124 0.000 1.958 122 A HA -0.288 4.034 4.320 0.004 0.000 0.221 122 A C 1.898 179.557 177.584 0.125 0.000 1.178 122 A CA 2.326 54.418 52.037 0.092 0.000 0.642 122 A CB -0.616 18.422 19.000 0.063 0.000 0.816 122 A HN 0.407 nan 8.150 nan 0.000 0.453 123 D N -0.659 119.810 120.400 0.114 0.000 2.084 123 D HA -0.112 4.531 4.640 0.004 0.000 0.196 123 D C 2.251 178.610 176.300 0.098 0.000 0.985 123 D CA 1.098 55.150 54.000 0.086 0.000 0.826 123 D CB -0.341 40.493 40.800 0.058 0.000 0.978 123 D HN 0.265 nan 8.370 nan 0.000 0.456 124 R N 0.129 120.713 120.500 0.140 0.000 2.091 124 R HA -0.140 4.202 4.340 0.004 0.000 0.238 124 R C 2.406 178.731 176.300 0.042 0.000 1.136 124 R CA 0.829 56.988 56.100 0.098 0.000 0.959 124 R CB -1.263 29.127 30.300 0.150 0.000 0.856 124 R HN 0.374 nan 8.270 nan 0.000 0.437 125 Y N 1.177 121.462 120.300 -0.026 0.000 2.181 125 Y HA -0.153 4.399 4.550 0.005 0.000 0.288 125 Y C 2.600 178.449 175.900 -0.086 0.000 1.146 125 Y CA 1.374 59.426 58.100 -0.080 0.000 1.164 125 Y CB -0.632 37.785 38.460 -0.071 0.000 0.982 125 Y HN 0.136 nan 8.280 nan 0.000 0.515 126 A N 0.171 123.057 122.820 0.110 0.000 1.908 126 A HA -0.198 4.125 4.320 0.004 0.000 0.218 126 A C 2.281 179.860 177.584 -0.008 0.000 1.181 126 A CA 1.890 53.953 52.037 0.043 0.000 0.627 126 A CB -1.077 17.951 19.000 0.047 0.000 0.818 126 A HN 0.475 nan 8.150 nan 0.000 0.445 127 I N -0.393 120.168 120.570 -0.015 0.000 2.099 127 I HA -0.258 3.914 4.170 0.004 0.000 0.239 127 I C 2.400 178.471 176.117 -0.077 0.000 1.066 127 I CA 1.642 62.919 61.300 -0.037 0.000 1.324 127 I CB -0.550 37.432 38.000 -0.031 0.000 1.037 127 I HN 0.180 nan 8.210 nan 0.000 0.401 128 V N 1.126 120.953 119.914 -0.144 0.000 2.332 128 V HA -0.316 3.806 4.120 0.004 0.000 0.248 128 V C 2.704 178.679 176.094 -0.198 0.000 1.055 128 V CA 2.000 64.162 62.300 -0.230 0.000 1.038 128 V CB -1.239 30.308 31.823 -0.462 0.000 0.651 128 V HN 0.516 nan 8.190 nan 0.000 0.450 129 A N 0.673 123.390 122.820 -0.171 0.000 1.851 129 A HA -0.308 4.014 4.320 0.004 0.000 0.216 129 A C 2.076 179.613 177.584 -0.078 0.000 1.195 129 A CA 2.480 54.441 52.037 -0.125 0.000 0.622 129 A CB -1.031 17.923 19.000 -0.076 0.000 0.831 129 A HN 0.686 nan 8.150 nan 0.000 0.444 130 N N -0.510 118.157 118.700 -0.055 0.000 2.149 130 N HA -0.206 4.536 4.740 0.004 0.000 0.188 130 N C 1.597 177.086 175.510 -0.034 0.000 1.019 130 N CA 1.247 54.274 53.050 -0.038 0.000 0.857 130 N CB -0.200 38.272 38.487 -0.026 0.000 0.997 130 N HN 0.619 nan 8.380 nan 0.000 0.426 131 D N 0.967 121.345 120.400 -0.037 0.000 2.077 131 D HA -0.104 4.538 4.640 0.004 0.000 0.196 131 D C 1.935 178.229 176.300 -0.011 0.000 0.986 131 D CA 0.599 54.585 54.000 -0.022 0.000 0.829 131 D CB -0.447 40.340 40.800 -0.021 0.000 0.983 131 D HN -0.026 nan 8.370 nan 0.000 0.453 132 V N 0.605 120.517 119.914 -0.004 0.000 2.469 132 V HA -0.198 3.924 4.120 0.004 0.000 0.251 132 V C 2.628 178.717 176.094 -0.008 0.000 1.064 132 V CA 2.291 64.608 62.300 0.028 0.000 1.066 132 V CB -0.488 31.395 31.823 0.099 0.000 0.667 132 V HN 0.192 nan 8.190 nan 0.000 0.461 133 R N -0.281 120.201 120.500 -0.029 0.000 2.092 133 R HA -0.128 4.214 4.340 0.004 0.000 0.231 133 R C 2.335 178.617 176.300 -0.029 0.000 1.119 133 R CA 1.691 57.768 56.100 -0.038 0.000 0.970 133 R CB -0.169 30.104 30.300 -0.045 0.000 0.864 133 R HN 0.485 nan 8.270 nan 0.000 0.440 134 K N -0.415 119.972 120.400 -0.023 0.000 2.167 134 K HA 0.038 4.360 4.320 0.004 0.000 0.203 134 K C 1.943 178.533 176.600 -0.016 0.000 1.052 134 K CA 0.872 57.148 56.287 -0.019 0.000 0.956 134 K CB 0.083 32.574 32.500 -0.016 0.000 0.735 134 K HN 0.182 nan 8.250 nan 0.000 0.451 135 A N 1.653 124.465 122.820 -0.013 0.000 2.070 135 A HA -0.131 4.191 4.320 0.004 0.000 0.220 135 A C 2.000 179.572 177.584 -0.019 0.000 1.159 135 A CA 1.058 53.088 52.037 -0.012 0.000 0.656 135 A CB -0.613 18.385 19.000 -0.003 0.000 0.800 135 A HN 0.161 nan 8.150 nan 0.000 0.453 136 I N -0.375 120.181 120.570 -0.023 0.000 2.099 136 I HA -0.236 3.937 4.170 0.004 0.000 0.239 136 I C 2.656 178.758 176.117 -0.024 0.000 1.066 136 I CA 1.475 62.758 61.300 -0.028 0.000 1.324 136 I CB -0.757 37.223 38.000 -0.032 0.000 1.037 136 I HN 0.389 nan 8.210 nan 0.000 0.401 137 G N -0.339 108.448 108.800 -0.022 0.000 2.598 137 G HA2 -0.211 3.751 3.960 0.004 0.000 0.215 137 G HA3 -0.211 3.751 3.960 0.004 0.000 0.215 137 G C 1.479 176.369 174.900 -0.017 0.000 1.131 137 G CA 0.297 45.385 45.100 -0.019 0.000 0.785 137 G HN 0.475 nan 8.290 nan 0.000 0.539 138 E N 0.142 120.332 120.200 -0.016 0.000 2.481 138 E HA 0.324 4.677 4.350 0.004 0.000 0.195 138 E C 1.091 177.682 176.600 -0.015 0.000 1.047 138 E CA -0.153 56.238 56.400 -0.014 0.000 0.867 138 E CB 0.066 29.759 29.700 -0.012 0.000 0.858 138 E HN 0.295 nan 8.360 nan 0.000 0.513 139 A N 1.137 123.947 122.820 -0.018 0.000 2.276 139 A HA 0.218 4.541 4.320 0.004 0.000 0.300 139 A C 0.515 178.088 177.584 -0.018 0.000 1.235 139 A CA -0.519 51.506 52.037 -0.020 0.000 0.867 139 A CB 0.709 19.695 19.000 -0.024 0.000 1.137 139 A HN 0.133 nan 8.150 nan 0.000 0.527 140 K N 1.434 121.824 120.400 -0.017 0.000 2.031 140 K HA -0.070 4.253 4.320 0.004 0.000 0.205 140 K C 0.171 176.761 176.600 -0.017 0.000 1.049 140 K CA 0.938 57.216 56.287 -0.016 0.000 0.939 140 K CB -0.092 32.400 32.500 -0.014 0.000 0.717 140 K HN 0.759 nan 8.250 nan 0.000 0.438 141 D N 1.811 122.200 120.400 -0.019 0.000 2.412 141 D HA -0.059 4.583 4.640 0.004 0.000 0.257 141 D C 0.446 176.733 176.300 -0.021 0.000 1.217 141 D CA 0.214 54.202 54.000 -0.021 0.000 0.897 141 D CB 0.528 41.314 40.800 -0.024 0.000 1.132 141 D HN 0.045 nan 8.370 nan 0.000 0.493 142 D N 3.356 123.744 120.400 -0.020 0.000 2.106 142 D HA -0.193 4.450 4.640 0.004 0.000 0.191 142 D C 1.064 177.351 176.300 -0.021 0.000 0.997 142 D CA 1.162 55.151 54.000 -0.019 0.000 0.834 142 D CB 0.124 40.914 40.800 -0.017 0.000 0.956 142 D HN 0.552 nan 8.370 nan 0.000 0.448 143 D N 0.177 120.564 120.400 -0.022 0.000 2.092 143 D HA -0.113 4.529 4.640 0.004 0.000 0.193 143 D C 2.100 178.384 176.300 -0.027 0.000 0.994 143 D CA 1.329 55.315 54.000 -0.023 0.000 0.828 143 D CB -0.694 40.091 40.800 -0.024 0.000 0.963 143 D HN 0.158 nan 8.370 nan 0.000 0.450 144 T N 0.536 115.072 114.554 -0.030 0.000 2.759 144 T HA -0.117 4.235 4.350 0.004 0.000 0.269 144 T C 1.947 176.625 174.700 -0.038 0.000 1.042 144 T CA 1.428 63.506 62.100 -0.036 0.000 1.140 144 T CB -0.263 68.583 68.868 -0.036 0.000 0.864 144 T HN 0.216 nan 8.240 nan 0.000 0.455 145 A N 1.449 124.250 122.820 -0.032 0.000 1.898 145 A HA -0.106 4.216 4.320 0.004 0.000 0.216 145 A C 2.078 179.642 177.584 -0.033 0.000 1.181 145 A CA 1.919 53.937 52.037 -0.032 0.000 0.620 145 A CB -0.790 18.195 19.000 -0.026 0.000 0.819 145 A HN 0.502 nan 8.150 nan 0.000 0.442 146 D N 0.014 120.397 120.400 -0.028 0.000 2.092 146 D HA -0.160 4.483 4.640 0.004 0.000 0.193 146 D C 1.752 178.037 176.300 -0.026 0.000 0.994 146 D CA 1.705 55.691 54.000 -0.024 0.000 0.828 146 D CB -0.234 40.555 40.800 -0.018 0.000 0.963 146 D HN 0.457 nan 8.370 nan 0.000 0.450 147 I N 0.105 120.659 120.570 -0.028 0.000 2.151 147 I HA -0.296 3.876 4.170 0.004 0.000 0.243 147 I C 2.401 178.483 176.117 -0.058 0.000 1.080 147 I CA 0.895 62.179 61.300 -0.028 0.000 1.339 147 I CB -0.341 37.635 38.000 -0.040 0.000 1.039 147 I HN 0.173 nan 8.210 nan 0.000 0.409 148 L N -0.091 121.089 121.223 -0.071 0.000 2.131 148 L HA -0.190 4.153 4.340 0.004 0.000 0.210 148 L C 2.601 179.417 176.870 -0.089 0.000 1.092 148 L CA 1.443 56.230 54.840 -0.088 0.000 0.759 148 L CB -0.953 41.069 42.059 -0.062 0.000 0.903 148 L HN 0.292 nan 8.230 nan 0.000 0.435 149 T N -0.091 114.423 114.554 -0.068 0.000 2.737 149 T HA -0.141 4.211 4.350 0.004 0.000 0.265 149 T C 2.085 176.734 174.700 -0.085 0.000 1.038 149 T CA 1.243 63.303 62.100 -0.066 0.000 1.144 149 T CB -0.261 68.580 68.868 -0.045 0.000 0.866 149 T HN 0.435 nan 8.240 nan 0.000 0.434 150 A N 1.615 124.397 122.820 -0.063 0.000 1.908 150 A HA 0.101 4.423 4.320 0.004 0.000 0.218 150 A C 2.653 180.114 177.584 -0.206 0.000 1.181 150 A CA 1.947 53.965 52.037 -0.031 0.000 0.627 150 A CB -1.158 17.893 19.000 0.085 0.000 0.818 150 A HN 0.518 nan 8.150 nan 0.000 0.445 151 A N -0.913 121.655 122.820 -0.420 0.000 1.898 151 A HA -0.074 4.249 4.320 0.004 0.000 0.216 151 A C 2.485 179.834 177.584 -0.390 0.000 1.181 151 A CA 2.143 53.678 52.037 -0.835 0.000 0.620 151 A CB -1.028 17.657 19.000 -0.525 0.000 0.819 151 A HN 0.604 nan 8.150 nan 0.000 0.442 152 S N -0.517 115.058 115.700 -0.208 0.000 2.351 152 S HA -0.270 4.203 4.470 0.004 0.000 0.220 152 S C 2.198 176.683 174.600 -0.191 0.000 1.035 152 S CA 1.921 60.031 58.200 -0.150 0.000 1.031 152 S CB -0.396 62.745 63.200 -0.099 0.000 0.928 152 S HN 0.563 nan 8.310 nan 0.000 0.433 153 R N 0.733 121.132 120.500 -0.169 0.000 2.140 153 R HA -0.144 4.199 4.340 0.004 0.000 0.250 153 R C 1.899 178.068 176.300 -0.219 0.000 1.150 153 R CA 2.263 58.273 56.100 -0.149 0.000 0.966 153 R CB -0.530 29.714 30.300 -0.094 0.000 0.869 153 R HN 0.420 nan 8.270 nan 0.000 0.445 154 D N -0.404 119.805 120.400 -0.319 0.000 2.123 154 D HA -0.089 4.553 4.640 0.004 0.000 0.200 154 D C 1.869 177.576 176.300 -0.989 0.000 0.976 154 D CA 0.931 54.579 54.000 -0.586 0.000 0.831 154 D CB -0.015 40.502 40.800 -0.472 0.000 0.974 154 D HN 0.237 nan 8.370 nan 0.000 0.469 155 L N 0.612 121.451 121.223 -0.640 0.000 2.056 155 L HA -0.162 4.181 4.340 0.004 0.000 0.207 155 L C 1.884 178.601 176.870 -0.255 0.000 1.078 155 L CA 1.000 55.559 54.840 -0.468 0.000 0.749 155 L CB -0.129 41.744 42.059 -0.310 0.000 0.901 155 L HN -0.091 nan 8.230 nan 0.000 0.433 156 D N -0.238 120.041 120.400 -0.201 0.000 2.178 156 D HA -0.201 4.441 4.640 0.004 0.000 0.201 156 D C 2.084 178.359 176.300 -0.042 0.000 0.980 156 D CA 1.008 54.951 54.000 -0.096 0.000 0.842 156 D CB 0.011 40.754 40.800 -0.096 0.000 0.948 156 D HN 0.207 nan 8.370 nan 0.000 0.472 157 K N -0.140 120.191 120.400 -0.114 0.000 2.057 157 K HA -0.075 4.247 4.320 0.004 0.000 0.206 157 K C 2.149 178.707 176.600 -0.070 0.000 1.050 157 K CA 0.775 57.042 56.287 -0.034 0.000 0.935 157 K CB -0.168 32.281 32.500 -0.085 0.000 0.715 157 K HN 0.170 nan 8.250 nan 0.000 0.439 158 F N 0.629 120.371 119.950 -0.347 0.000 2.113 158 F HA -0.210 4.319 4.527 0.004 0.000 0.297 158 F C 2.337 177.863 175.800 -0.457 0.000 1.103 158 F CA -0.127 57.479 58.000 -0.656 0.000 1.248 158 F CB -0.228 38.170 39.000 -1.004 0.000 0.999 158 F HN 0.092 nan 8.300 nan 0.000 0.475 159 L N 0.593 121.802 121.223 -0.024 0.000 2.013 159 L HA -0.263 4.080 4.340 0.004 0.000 0.212 159 L C 2.198 179.132 176.870 0.105 0.000 1.073 159 L CA 1.935 56.785 54.840 0.017 0.000 0.753 159 L CB -1.190 40.911 42.059 0.070 0.000 0.890 159 L HN 0.367 nan 8.230 nan 0.000 0.432 160 W N -0.047 121.232 121.300 -0.034 0.000 2.338 160 W HA -0.253 4.409 4.660 0.004 0.000 0.304 160 W C 2.264 178.900 176.519 0.195 0.000 1.212 160 W CA 1.842 59.208 57.345 0.034 0.000 1.264 160 W CB -0.920 28.525 29.460 -0.024 0.000 1.142 160 W HN 0.221 nan 8.180 nan 0.000 0.512 161 F N 0.178 119.972 119.950 -0.261 0.000 2.134 161 F HA -0.235 4.294 4.527 0.004 0.000 0.299 161 F C 2.355 178.048 175.800 -0.178 0.000 1.097 161 F CA 1.272 59.044 58.000 -0.381 0.000 1.264 161 F CB -0.492 38.470 39.000 -0.063 0.000 1.001 161 F HN -0.177 nan 8.300 nan 0.000 0.479 162 I N 0.287 120.917 120.570 0.100 0.000 2.113 162 I HA -0.299 3.874 4.170 0.004 0.000 0.238 162 I C 2.214 178.345 176.117 0.023 0.000 1.070 162 I CA 1.537 62.850 61.300 0.023 0.000 1.332 162 I CB -0.661 37.276 38.000 -0.105 0.000 1.044 162 I HN 0.147 nan 8.210 nan 0.000 0.402 163 E N 0.707 120.936 120.200 0.047 0.000 2.085 163 E HA -0.195 4.157 4.350 0.004 0.000 0.194 163 E C 2.248 178.886 176.600 0.064 0.000 0.994 163 E CA 1.626 58.069 56.400 0.072 0.000 0.801 163 E CB -0.120 29.654 29.700 0.124 0.000 0.743 163 E HN 0.368 nan 8.360 nan 0.000 0.453 164 S N 0.775 116.497 115.700 0.036 0.000 2.500 164 S HA -0.080 4.393 4.470 0.004 0.000 0.239 164 S C 1.241 175.826 174.600 -0.025 0.000 0.989 164 S CA 0.790 58.995 58.200 0.008 0.000 0.951 164 S CB -0.147 62.986 63.200 -0.112 0.000 0.759 164 S HN 0.260 nan 8.310 nan 0.000 0.523 165 N N 0.228 118.908 118.700 -0.033 0.000 2.299 165 N HA 0.271 5.013 4.740 0.004 0.000 0.187 165 N C -0.208 175.301 175.510 -0.001 0.000 1.099 165 N CA 0.060 53.088 53.050 -0.037 0.000 0.867 165 N CB 0.259 38.711 38.487 -0.058 0.000 0.974 165 N HN 0.328 nan 8.380 nan 0.000 0.477 166 I N 1.870 122.451 120.570 0.018 0.000 2.452 166 I HA -0.002 4.170 4.170 0.004 0.000 0.287 166 I C 0.716 176.849 176.117 0.027 0.000 1.079 166 I CA -0.114 61.203 61.300 0.029 0.000 1.387 166 I CB 0.538 38.560 38.000 0.038 0.000 1.404 166 I HN 0.157 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.215 120.200 0.025 0.000 2.725 167 E HA 0.000 4.353 4.350 0.004 0.000 0.291 167 E CA 0.000 56.414 56.400 0.023 0.000 0.976 167 E CB 0.000 29.712 29.700 0.021 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440