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 1jre_1_J DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.519 175.510 0.015 0.000 1.280 13 N CA 0.000 53.057 53.050 0.012 0.000 0.885 13 N CB 0.000 38.495 38.487 0.013 0.000 1.341 14 L N 1.260 122.493 121.223 0.017 0.000 2.503 14 L HA 0.114 4.457 4.340 0.005 0.000 0.287 14 L C 0.605 177.496 176.870 0.034 0.000 1.252 14 L CA -0.087 54.764 54.840 0.019 0.000 0.835 14 L CB 0.049 42.118 42.059 0.017 0.000 1.099 14 L HN 0.265 nan 8.230 nan 0.000 0.516 15 L N 1.132 122.372 121.223 0.029 0.000 2.379 15 L HA 0.283 4.626 4.340 0.005 0.000 0.269 15 L C -0.067 176.846 176.870 0.071 0.000 1.084 15 L CA -0.303 54.567 54.840 0.050 0.000 0.802 15 L CB 0.936 43.011 42.059 0.025 0.000 1.175 15 L HN 0.472 nan 8.230 nan 0.000 0.448 16 Y N 1.471 121.769 120.300 -0.003 0.000 2.411 16 Y HA 0.321 4.875 4.550 0.005 0.000 0.333 16 Y C 0.243 176.140 175.900 -0.004 0.000 1.186 16 Y CA 0.254 58.352 58.100 -0.003 0.000 1.381 16 Y CB 0.896 39.354 38.460 -0.003 0.000 1.273 16 Y HN 0.627 nan 8.280 nan 0.000 0.546 17 T N 6.079 120.007 114.554 -1.044 0.000 3.047 17 T HA 0.301 4.654 4.350 0.005 0.000 0.340 17 T C 0.075 174.284 174.700 -0.817 0.000 1.421 17 T CA -0.823 60.771 62.100 -0.843 0.000 1.090 17 T CB 0.879 69.543 68.868 -0.341 0.000 1.292 17 T HN 0.807 nan 8.240 nan 0.000 0.480 18 R N 2.061 122.225 120.500 -0.561 0.000 2.357 18 R HA 0.072 4.415 4.340 0.005 0.000 0.202 18 R C 0.868 177.082 176.300 -0.145 0.000 1.047 18 R CA -0.062 55.892 56.100 -0.244 0.000 1.034 18 R CB -0.117 30.121 30.300 -0.103 0.000 0.875 18 R HN 0.386 nan 8.270 nan 0.000 0.473 19 N N 1.695 120.293 118.700 -0.170 0.000 2.452 19 N HA -0.092 4.651 4.740 0.005 0.000 0.266 19 N C 0.067 175.537 175.510 -0.066 0.000 1.209 19 N CA 0.399 53.389 53.050 -0.100 0.000 0.929 19 N CB 1.061 39.488 38.487 -0.099 0.000 1.063 19 N HN -0.008 nan 8.380 nan 0.000 0.472 20 D N 2.052 122.428 120.400 -0.041 0.000 2.311 20 D HA -0.073 4.570 4.640 0.005 0.000 0.212 20 D C 0.281 176.570 176.300 -0.018 0.000 0.972 20 D CA 0.570 54.558 54.000 -0.021 0.000 0.887 20 D CB 0.299 41.090 40.800 -0.016 0.000 0.915 20 D HN 0.282 nan 8.370 nan 0.000 0.497 21 V N 1.162 121.062 119.914 -0.024 0.000 2.694 21 V HA -0.040 4.083 4.120 0.005 0.000 0.306 21 V C 0.797 176.884 176.094 -0.012 0.000 1.054 21 V CA -0.201 62.087 62.300 -0.019 0.000 1.161 21 V CB 0.925 32.733 31.823 -0.024 0.000 0.916 21 V HN 0.260 nan 8.190 nan 0.000 0.490 22 S N 2.386 118.082 115.700 -0.007 0.000 2.562 22 S HA 0.049 4.523 4.470 0.005 0.000 0.281 22 S C 0.686 175.286 174.600 -0.001 0.000 1.333 22 S CA -0.360 57.839 58.200 -0.001 0.000 1.052 22 S CB 0.623 63.822 63.200 -0.001 0.000 0.884 22 S HN 0.731 nan 8.310 nan 0.000 0.506 23 D N 2.302 122.705 120.400 0.005 0.000 2.172 23 D HA -0.139 4.504 4.640 0.005 0.000 0.196 23 D C 1.996 178.298 176.300 0.002 0.000 0.999 23 D CA 1.766 55.770 54.000 0.006 0.000 0.856 23 D CB -0.366 40.442 40.800 0.014 0.000 0.934 23 D HN 0.604 nan 8.370 nan 0.000 0.453 24 S N -0.008 115.692 115.700 0.001 0.000 2.351 24 S HA -0.269 4.204 4.470 0.005 0.000 0.220 24 S C 1.962 176.559 174.600 -0.004 0.000 1.035 24 S CA 1.700 59.899 58.200 -0.001 0.000 1.031 24 S CB -0.257 62.943 63.200 -0.001 0.000 0.928 24 S HN 0.150 nan 8.310 nan 0.000 0.433 25 E N 0.956 121.152 120.200 -0.006 0.000 2.077 25 E HA -0.110 4.243 4.350 0.005 0.000 0.193 25 E C 2.067 178.660 176.600 -0.012 0.000 0.989 25 E CA 1.523 57.917 56.400 -0.010 0.000 0.800 25 E CB -0.222 29.472 29.700 -0.011 0.000 0.746 25 E HN 0.579 nan 8.360 nan 0.000 0.452 26 K N 0.306 120.699 120.400 -0.012 0.000 2.001 26 K HA -0.195 4.128 4.320 0.005 0.000 0.214 26 K C 2.256 178.848 176.600 -0.013 0.000 1.050 26 K CA 1.942 58.220 56.287 -0.015 0.000 0.934 26 K CB -0.235 32.257 32.500 -0.015 0.000 0.718 26 K HN 0.044 nan 8.250 nan 0.000 0.443 27 K N 0.446 120.841 120.400 -0.008 0.000 2.074 27 K HA -0.179 4.144 4.320 0.005 0.000 0.209 27 K C 2.262 178.857 176.600 -0.008 0.000 1.048 27 K CA 1.409 57.692 56.287 -0.006 0.000 0.926 27 K CB -0.235 32.263 32.500 -0.002 0.000 0.713 27 K HN 0.199 nan 8.250 nan 0.000 0.444 28 A N 0.979 123.793 122.820 -0.009 0.000 1.877 28 A HA -0.163 4.160 4.320 0.005 0.000 0.216 28 A C 2.272 179.847 177.584 -0.014 0.000 1.186 28 A CA 2.088 54.119 52.037 -0.010 0.000 0.620 28 A CB -0.952 18.042 19.000 -0.010 0.000 0.822 28 A HN 0.265 nan 8.150 nan 0.000 0.443 29 T N -0.172 114.372 114.554 -0.017 0.000 2.701 29 T HA -0.117 4.236 4.350 0.005 0.000 0.263 29 T C 1.877 176.563 174.700 -0.024 0.000 1.040 29 T CA 1.581 63.668 62.100 -0.022 0.000 1.147 29 T CB -0.561 68.292 68.868 -0.025 0.000 0.865 29 T HN 0.145 nan 8.240 nan 0.000 0.426 30 V N 1.823 121.724 119.914 -0.021 0.000 2.453 30 V HA -0.179 3.944 4.120 0.005 0.000 0.252 30 V C 2.648 178.731 176.094 -0.018 0.000 1.068 30 V CA 1.709 63.996 62.300 -0.021 0.000 1.070 30 V CB -0.552 31.261 31.823 -0.016 0.000 0.664 30 V HN 0.474 nan 8.190 nan 0.000 0.461 31 E N 0.021 120.212 120.200 -0.014 0.000 2.076 31 E HA -0.157 4.196 4.350 0.005 0.000 0.190 31 E C 2.154 178.747 176.600 -0.012 0.000 0.979 31 E CA 1.009 57.403 56.400 -0.010 0.000 0.807 31 E CB -0.125 29.571 29.700 -0.007 0.000 0.761 31 E HN 0.472 nan 8.360 nan 0.000 0.454 32 L N 0.986 122.200 121.223 -0.016 0.000 2.046 32 L HA -0.172 4.171 4.340 0.005 0.000 0.208 32 L C 2.267 179.121 176.870 -0.026 0.000 1.077 32 L CA 1.348 56.178 54.840 -0.017 0.000 0.747 32 L CB -0.862 41.184 42.059 -0.021 0.000 0.896 32 L HN 0.118 nan 8.230 nan 0.000 0.432 33 L N 0.176 121.377 121.223 -0.037 0.000 1.976 33 L HA -0.205 4.138 4.340 0.005 0.000 0.209 33 L C 2.454 179.294 176.870 -0.050 0.000 1.071 33 L CA 1.675 56.482 54.840 -0.056 0.000 0.746 33 L CB -1.526 40.498 42.059 -0.058 0.000 0.890 33 L HN 0.390 nan 8.230 nan 0.000 0.432 34 N N -0.539 118.142 118.700 -0.031 0.000 2.192 34 N HA -0.202 4.542 4.740 0.005 0.000 0.188 34 N C 1.983 177.490 175.510 -0.004 0.000 1.013 34 N CA 0.954 53.993 53.050 -0.018 0.000 0.863 34 N CB -0.142 38.339 38.487 -0.010 0.000 0.990 34 N HN 0.338 nan 8.380 nan 0.000 0.430 35 R N 0.687 121.187 120.500 -0.001 0.000 2.083 35 R HA -0.083 4.260 4.340 0.005 0.000 0.237 35 R C 2.114 178.437 176.300 0.039 0.000 1.137 35 R CA 1.175 57.285 56.100 0.016 0.000 0.951 35 R CB 0.010 30.318 30.300 0.013 0.000 0.851 35 R HN 0.285 nan 8.270 nan 0.000 0.434 36 Q N -0.007 119.808 119.800 0.026 0.000 2.046 36 Q HA -0.101 4.242 4.340 0.005 0.000 0.200 36 Q C 2.315 178.359 176.000 0.072 0.000 0.975 36 Q CA 1.198 57.042 55.803 0.068 0.000 0.836 36 Q CB -0.464 28.230 28.738 -0.072 0.000 0.896 36 Q HN 0.199 nan 8.270 nan 0.000 0.428 37 V N 1.648 121.541 119.914 -0.036 0.000 2.324 37 V HA -0.277 3.846 4.120 0.005 0.000 0.250 37 V C 2.360 178.495 176.094 0.067 0.000 1.060 37 V CA 1.701 63.989 62.300 -0.020 0.000 1.042 37 V CB -0.608 31.195 31.823 -0.034 0.000 0.650 37 V HN 0.284 nan 8.190 nan 0.000 0.450 38 I N -0.695 119.911 120.570 0.060 0.000 2.315 38 I HA -0.279 3.894 4.170 0.005 0.000 0.248 38 I C 2.622 178.788 176.117 0.082 0.000 1.117 38 I CA 1.693 63.029 61.300 0.060 0.000 1.404 38 I CB -0.346 37.678 38.000 0.040 0.000 1.071 38 I HN 0.382 nan 8.210 nan 0.000 0.419 39 Q N 0.534 120.406 119.800 0.119 0.000 2.079 39 Q HA -0.191 4.152 4.340 0.005 0.000 0.200 39 Q C 2.177 178.229 176.000 0.085 0.000 0.974 39 Q CA 1.783 57.644 55.803 0.096 0.000 0.840 39 Q CB 0.028 28.840 28.738 0.123 0.000 0.898 39 Q HN 0.330 nan 8.270 nan 0.000 0.430 40 F N 0.303 120.220 119.950 -0.056 0.000 2.128 40 F HA -0.104 4.426 4.527 0.005 0.000 0.295 40 F C 2.051 177.822 175.800 -0.050 0.000 1.100 40 F CA 0.808 58.772 58.000 -0.060 0.000 1.260 40 F CB -0.334 38.651 39.000 -0.025 0.000 1.009 40 F HN 0.069 nan 8.300 nan 0.000 0.476 41 I N 0.029 120.702 120.570 0.171 0.000 2.118 41 I HA -0.353 3.820 4.170 0.005 0.000 0.241 41 I C 2.217 178.351 176.117 0.029 0.000 1.070 41 I CA 2.059 63.409 61.300 0.083 0.000 1.327 41 I CB -0.468 37.570 38.000 0.063 0.000 1.034 41 I HN 0.105 nan 8.210 nan 0.000 0.405 42 D N 0.664 121.075 120.400 0.018 0.000 2.144 42 D HA -0.175 4.468 4.640 0.005 0.000 0.200 42 D C 2.180 178.443 176.300 -0.062 0.000 0.978 42 D CA 0.823 54.816 54.000 -0.011 0.000 0.833 42 D CB -0.007 40.794 40.800 0.000 0.000 0.961 42 D HN 0.135 nan 8.370 nan 0.000 0.470 43 L N 0.437 121.591 121.223 -0.115 0.000 2.083 43 L HA -0.132 4.211 4.340 0.005 0.000 0.209 43 L C 2.144 178.900 176.870 -0.189 0.000 1.083 43 L CA 2.003 56.703 54.840 -0.233 0.000 0.752 43 L CB -0.978 40.814 42.059 -0.445 0.000 0.899 43 L HN 0.214 nan 8.230 nan 0.000 0.433 44 S N -0.467 115.166 115.700 -0.110 0.000 2.371 44 S HA -0.167 4.306 4.470 0.005 0.000 0.224 44 S C 2.061 176.592 174.600 -0.115 0.000 1.029 44 S CA 0.789 58.945 58.200 -0.074 0.000 0.978 44 S CB -0.705 62.488 63.200 -0.012 0.000 0.833 44 S HN 0.464 nan 8.310 nan 0.000 0.466 45 L N 0.751 121.919 121.223 -0.092 0.000 2.083 45 L HA -0.022 4.321 4.340 0.005 0.000 0.209 45 L C 2.585 179.353 176.870 -0.170 0.000 1.083 45 L CA 1.261 56.039 54.840 -0.103 0.000 0.752 45 L CB -0.585 41.455 42.059 -0.032 0.000 0.899 45 L HN 0.333 nan 8.230 nan 0.000 0.433 46 I N -0.831 119.634 120.570 -0.175 0.000 2.252 46 I HA -0.245 3.928 4.170 0.005 0.000 0.245 46 I C 2.473 178.363 176.117 -0.377 0.000 1.102 46 I CA 1.354 62.474 61.300 -0.299 0.000 1.385 46 I CB -0.501 37.350 38.000 -0.249 0.000 1.064 46 I HN 0.217 nan 8.210 nan 0.000 0.414 47 T N 0.402 114.826 114.554 -0.217 0.000 2.720 47 T HA -0.252 4.101 4.350 0.005 0.000 0.268 47 T C 1.945 176.456 174.700 -0.315 0.000 1.037 47 T CA 1.495 63.504 62.100 -0.152 0.000 1.144 47 T CB -0.183 68.683 68.868 -0.003 0.000 0.864 47 T HN 0.255 nan 8.240 nan 0.000 0.444 48 K N 0.347 120.478 120.400 -0.449 0.000 2.103 48 K HA -0.101 4.222 4.320 0.005 0.000 0.204 48 K C 2.519 178.556 176.600 -0.939 0.000 1.052 48 K CA 0.941 56.741 56.287 -0.812 0.000 0.945 48 K CB -0.047 31.907 32.500 -0.910 0.000 0.722 48 K HN 0.121 nan 8.250 nan 0.000 0.443 49 Q N 0.613 120.090 119.800 -0.540 0.000 2.030 49 Q HA -0.138 4.205 4.340 0.005 0.000 0.204 49 Q C 1.754 177.706 176.000 -0.079 0.000 0.986 49 Q CA 2.308 58.005 55.803 -0.176 0.000 0.843 49 Q CB -0.460 28.220 28.738 -0.096 0.000 0.904 49 Q HN 0.335 nan 8.270 nan 0.000 0.420 50 A N -0.544 122.141 122.820 -0.225 0.000 1.902 50 A HA -0.238 4.085 4.320 0.005 0.000 0.217 50 A C 2.028 179.472 177.584 -0.235 0.000 1.181 50 A CA 1.916 53.821 52.037 -0.220 0.000 0.623 50 A CB -1.217 17.723 19.000 -0.101 0.000 0.818 50 A HN 0.742 nan 8.150 nan 0.000 0.443 51 H N -1.573 117.321 119.070 -0.294 0.000 2.319 51 H HA -0.229 4.329 4.556 0.004 0.000 0.297 51 H C 1.815 177.210 175.328 0.112 0.000 1.097 51 H CA 2.573 58.480 56.048 -0.236 0.000 1.285 51 H CB -0.255 29.210 29.762 -0.496 0.000 1.368 51 H HN 0.622 nan 8.280 nan 0.000 0.495 52 W N 0.642 121.951 121.300 0.016 0.000 2.409 52 W HA 0.008 4.671 4.660 0.005 0.000 0.299 52 W C 1.216 177.766 176.519 0.053 0.000 1.203 52 W CA 0.739 58.101 57.345 0.029 0.000 1.298 52 W CB -0.671 28.840 29.460 0.084 0.000 1.127 52 W HN 0.345 nan 8.180 nan 0.000 0.528 53 N N 0.388 119.263 118.700 0.291 0.000 2.295 53 N HA 0.067 4.810 4.740 0.005 0.000 0.221 53 N C 0.349 175.989 175.510 0.217 0.000 1.129 53 N CA 0.206 53.416 53.050 0.268 0.000 0.836 53 N CB -0.072 38.638 38.487 0.371 0.000 1.040 53 N HN 0.227 nan 8.380 nan 0.000 0.494 54 M N -0.537 119.122 119.600 0.099 0.000 2.444 54 M HA 0.555 5.038 4.480 0.005 0.000 0.319 54 M C -0.360 176.049 176.300 0.181 0.000 1.183 54 M CA -0.403 54.996 55.300 0.165 0.000 1.032 54 M CB 1.725 34.378 32.600 0.089 0.000 1.569 54 M HN -0.237 nan 8.290 nan 0.000 0.468 55 R N 0.025 120.623 120.500 0.163 0.000 2.734 55 R HA 0.864 5.207 4.340 0.005 0.000 0.271 55 R C -0.655 175.688 176.300 0.072 0.000 1.021 55 R CA -0.329 55.741 56.100 -0.050 0.000 0.893 55 R CB 2.142 32.375 30.300 -0.112 0.000 1.244 55 R HN 1.187 nan 8.270 nan 0.000 0.464 56 G N 0.206 109.015 108.800 0.015 0.000 2.466 56 G HA2 0.197 4.160 3.960 0.005 0.000 0.316 56 G HA3 0.197 4.160 3.960 0.005 0.000 0.316 56 G C -1.070 173.888 174.900 0.096 0.000 1.270 56 G CA -0.564 44.570 45.100 0.057 0.000 0.982 56 G HN 0.788 nan 8.290 nan 0.000 0.506 57 A N -0.228 122.637 122.820 0.075 0.000 2.540 57 A HA 0.515 4.838 4.320 0.005 0.000 0.239 57 A C 1.272 178.905 177.584 0.083 0.000 1.061 57 A CA 1.724 53.802 52.037 0.067 0.000 0.758 57 A CB -0.205 18.821 19.000 0.043 0.000 0.991 57 A HN 2.619 nan 8.150 nan 0.000 0.502 58 N N 0.047 118.787 118.700 0.066 0.000 2.735 58 N HA -0.245 4.498 4.740 0.005 0.000 0.248 58 N C -0.055 175.481 175.510 0.044 0.000 1.083 58 N CA 1.444 54.513 53.050 0.032 0.000 0.703 58 N CB -1.836 36.651 38.487 -0.001 0.000 1.005 58 N HN 0.781 nan 8.380 nan 0.000 0.550 59 F N 0.445 120.381 119.950 -0.023 0.000 2.039 59 F HA -0.036 4.494 4.527 0.006 0.000 0.294 59 F C 2.095 177.885 175.800 -0.016 0.000 1.130 59 F CA 1.634 59.620 58.000 -0.024 0.000 1.189 59 F CB -0.606 38.364 39.000 -0.049 0.000 0.983 59 F HN 0.182 nan 8.300 nan 0.000 0.471 60 I N 1.456 121.750 120.570 -0.460 0.000 2.113 60 I HA -0.309 3.864 4.170 0.005 0.000 0.242 60 I C 2.441 178.352 176.117 -0.344 0.000 1.064 60 I CA 1.876 62.867 61.300 -0.515 0.000 1.320 60 I CB -1.268 36.668 38.000 -0.107 0.000 1.028 60 I HN 0.323 nan 8.210 nan 0.000 0.406 61 A N -0.686 122.001 122.820 -0.221 0.000 1.902 61 A HA -0.154 4.169 4.320 0.005 0.000 0.217 61 A C 2.388 179.823 177.584 -0.249 0.000 1.181 61 A CA 2.194 54.109 52.037 -0.203 0.000 0.623 61 A CB -1.238 17.665 19.000 -0.161 0.000 0.818 61 A HN 0.342 nan 8.150 nan 0.000 0.443 62 V N -0.575 119.197 119.914 -0.237 0.000 2.427 62 V HA -0.245 3.878 4.120 0.005 0.000 0.248 62 V C 2.433 178.373 176.094 -0.256 0.000 1.051 62 V CA 2.386 64.549 62.300 -0.228 0.000 1.048 62 V CB -1.006 30.739 31.823 -0.130 0.000 0.666 62 V HN 0.855 nan 8.190 nan 0.000 0.456 63 H N 0.950 119.748 119.070 -0.452 0.000 2.319 63 H HA -0.196 4.363 4.556 0.004 0.000 0.297 63 H C 2.255 177.487 175.328 -0.160 0.000 1.097 63 H CA 2.434 58.232 56.048 -0.416 0.000 1.285 63 H CB 0.042 29.214 29.762 -0.985 0.000 1.368 63 H HN 0.537 nan 8.280 nan 0.000 0.495 64 E N -0.321 119.735 120.200 -0.240 0.000 2.158 64 E HA -0.130 4.223 4.350 0.005 0.000 0.191 64 E C 2.330 178.691 176.600 -0.398 0.000 0.982 64 E CA 0.784 57.026 56.400 -0.264 0.000 0.823 64 E CB -0.081 29.519 29.700 -0.166 0.000 0.766 64 E HN 0.552 nan 8.360 nan 0.000 0.468 65 M N 0.958 120.285 119.600 -0.455 0.000 2.108 65 M HA -0.182 4.301 4.480 0.005 0.000 0.261 65 M C 1.941 177.593 176.300 -1.080 0.000 1.066 65 M CA 1.478 56.367 55.300 -0.684 0.000 1.107 65 M CB 0.025 32.246 32.600 -0.631 0.000 1.356 65 M HN 0.110 nan 8.290 nan 0.000 0.406 66 L N -0.341 120.394 121.223 -0.814 0.000 2.141 66 L HA -0.228 4.115 4.340 0.005 0.000 0.209 66 L C 2.340 178.806 176.870 -0.673 0.000 1.094 66 L CA 1.202 55.593 54.840 -0.748 0.000 0.763 66 L CB -1.095 40.727 42.059 -0.395 0.000 0.908 66 L HN 0.424 nan 8.230 nan 0.000 0.437 67 D N 0.415 120.401 120.400 -0.690 0.000 2.117 67 D HA -0.155 4.488 4.640 0.005 0.000 0.197 67 D C 2.027 178.076 176.300 -0.418 0.000 0.987 67 D CA 1.513 55.139 54.000 -0.623 0.000 0.829 67 D CB 0.147 40.611 40.800 -0.560 0.000 0.961 67 D HN 0.312 nan 8.370 nan 0.000 0.460 68 G N 0.135 108.663 108.800 -0.452 0.000 2.459 68 G HA2 -0.271 3.692 3.960 0.005 0.000 0.217 68 G HA3 -0.271 3.692 3.960 0.005 0.000 0.217 68 G C 1.495 176.274 174.900 -0.202 0.000 1.183 68 G CA 0.549 45.465 45.100 -0.306 0.000 0.776 68 G HN 0.196 nan 8.290 nan 0.000 0.552 69 F N 1.006 120.695 119.950 -0.435 0.000 2.091 69 F HA -0.043 4.486 4.527 0.005 0.000 0.299 69 F C 2.641 178.332 175.800 -0.182 0.000 1.103 69 F CA 1.053 58.698 58.000 -0.592 0.000 1.228 69 F CB -1.103 37.520 39.000 -0.629 0.000 0.984 69 F HN 0.084 nan 8.300 nan 0.000 0.477 70 R N 0.070 120.570 120.500 0.001 0.000 2.096 70 R HA -0.194 4.149 4.340 0.005 0.000 0.240 70 R C 2.121 178.438 176.300 0.030 0.000 1.139 70 R CA 2.298 58.391 56.100 -0.013 0.000 0.952 70 R CB -0.632 29.580 30.300 -0.148 0.000 0.854 70 R HN 0.251 nan 8.270 nan 0.000 0.436 71 T N 0.455 115.008 114.554 -0.001 0.000 2.684 71 T HA -0.157 4.196 4.350 0.005 0.000 0.267 71 T C 1.773 176.520 174.700 0.079 0.000 1.036 71 T CA 1.524 63.636 62.100 0.021 0.000 1.148 71 T CB -0.294 68.571 68.868 -0.005 0.000 0.863 71 T HN 0.485 nan 8.240 nan 0.000 0.436 72 A N 1.074 123.995 122.820 0.168 0.000 1.898 72 A HA 0.017 4.340 4.320 0.005 0.000 0.216 72 A C 2.195 179.962 177.584 0.304 0.000 1.181 72 A CA 1.060 53.243 52.037 0.243 0.000 0.620 72 A CB -0.786 18.548 19.000 0.557 0.000 0.819 72 A HN 0.326 nan 8.150 nan 0.000 0.442 73 L N 0.068 121.523 121.223 0.386 0.000 1.990 73 L HA -0.194 4.149 4.340 0.005 0.000 0.213 73 L C 2.421 179.484 176.870 0.322 0.000 1.072 73 L CA 1.778 56.871 54.840 0.421 0.000 0.755 73 L CB -0.746 41.471 42.059 0.265 0.000 0.889 73 L HN 0.435 nan 8.230 nan 0.000 0.432 74 I N -1.914 118.759 120.570 0.172 0.000 2.361 74 I HA -0.356 3.817 4.170 0.005 0.000 0.251 74 I C 2.757 178.905 176.117 0.052 0.000 1.133 74 I CA 1.052 62.411 61.300 0.099 0.000 1.413 74 I CB -0.473 37.558 38.000 0.052 0.000 1.073 74 I HN 0.448 nan 8.210 nan 0.000 0.424 75 C N 0.811 120.118 119.300 0.013 0.000 2.453 75 C HA -0.186 4.277 4.460 0.005 0.000 0.277 75 C C 2.949 177.884 174.990 -0.093 0.000 1.262 75 C CA 1.062 60.034 59.018 -0.076 0.000 1.718 75 C CB -1.118 26.525 27.740 -0.162 0.000 2.031 75 C HN 0.466 nan 8.230 nan 0.000 0.480 76 H N 0.394 119.484 119.070 0.033 0.000 2.293 76 H HA -0.104 4.455 4.556 0.005 0.000 0.300 76 H C 2.339 177.549 175.328 -0.196 0.000 1.082 76 H CA 1.960 57.971 56.048 -0.062 0.000 1.308 76 H CB -1.046 28.718 29.762 0.003 0.000 1.375 76 H HN 0.574 nan 8.280 nan 0.000 0.495 77 L N 0.570 121.772 121.223 -0.036 0.000 1.997 77 L HA -0.241 4.102 4.340 0.005 0.000 0.216 77 L C 2.563 179.379 176.870 -0.089 0.000 1.074 77 L CA 1.891 56.651 54.840 -0.134 0.000 0.763 77 L CB -0.501 41.589 42.059 0.051 0.000 0.890 77 L HN 0.224 nan 8.230 nan 0.000 0.434 78 A N -1.003 121.795 122.820 -0.037 0.000 1.972 78 A HA -0.177 4.146 4.320 0.005 0.000 0.219 78 A C 2.184 179.740 177.584 -0.047 0.000 1.169 78 A CA 2.118 54.134 52.037 -0.034 0.000 0.635 78 A CB -0.992 17.996 19.000 -0.020 0.000 0.810 78 A HN 0.575 nan 8.150 nan 0.000 0.446 79 T N 0.115 114.638 114.554 -0.051 0.000 2.777 79 T HA -0.119 4.234 4.350 0.005 0.000 0.266 79 T C 1.951 176.612 174.700 -0.064 0.000 1.040 79 T CA 1.736 63.808 62.100 -0.047 0.000 1.141 79 T CB -0.297 68.556 68.868 -0.026 0.000 0.868 79 T HN 0.469 nan 8.240 nan 0.000 0.444 80 M N 0.982 120.519 119.600 -0.104 0.000 2.077 80 M HA -0.001 4.482 4.480 0.005 0.000 0.261 80 M C 2.915 179.161 176.300 -0.090 0.000 1.070 80 M CA 1.572 56.798 55.300 -0.124 0.000 1.125 80 M CB -0.560 31.911 32.600 -0.216 0.000 1.339 80 M HN 0.290 nan 8.290 nan 0.000 0.409 81 A N 0.475 123.245 122.820 -0.083 0.000 1.892 81 A HA -0.215 4.108 4.320 0.005 0.000 0.218 81 A C 1.939 179.497 177.584 -0.043 0.000 1.188 81 A CA 2.019 54.023 52.037 -0.055 0.000 0.631 81 A CB -0.852 18.123 19.000 -0.042 0.000 0.822 81 A HN 0.551 nan 8.150 nan 0.000 0.447 82 E N -1.307 118.868 120.200 -0.041 0.000 2.204 82 E HA -0.193 4.160 4.350 0.005 0.000 0.194 82 E C 2.234 178.812 176.600 -0.037 0.000 0.989 82 E CA 0.958 57.338 56.400 -0.034 0.000 0.824 82 E CB -0.048 29.633 29.700 -0.031 0.000 0.756 82 E HN 0.452 nan 8.360 nan 0.000 0.477 83 R N 1.127 121.602 120.500 -0.043 0.000 2.075 83 R HA -0.042 4.301 4.340 0.005 0.000 0.232 83 R C 1.922 178.198 176.300 -0.041 0.000 1.126 83 R CA 1.605 57.680 56.100 -0.042 0.000 0.963 83 R CB -0.712 29.559 30.300 -0.048 0.000 0.858 83 R HN 0.119 nan 8.270 nan 0.000 0.435 84 A N -0.087 122.709 122.820 -0.041 0.000 1.883 84 A HA -0.115 4.208 4.320 0.005 0.000 0.217 84 A C 2.326 179.892 177.584 -0.031 0.000 1.186 84 A CA 1.912 53.928 52.037 -0.035 0.000 0.624 84 A CB -0.893 18.086 19.000 -0.034 0.000 0.822 84 A HN 0.173 nan 8.150 nan 0.000 0.444 85 V N -0.105 119.791 119.914 -0.030 0.000 2.469 85 V HA -0.336 3.787 4.120 0.005 0.000 0.251 85 V C 2.598 178.671 176.094 -0.035 0.000 1.064 85 V CA 2.313 64.596 62.300 -0.028 0.000 1.066 85 V CB -0.957 30.852 31.823 -0.024 0.000 0.667 85 V HN 0.651 nan 8.190 nan 0.000 0.461 86 Q N -0.546 119.231 119.800 -0.038 0.000 2.167 86 Q HA -0.048 4.295 4.340 0.005 0.000 0.202 86 Q C 1.946 177.913 176.000 -0.054 0.000 0.970 86 Q CA 1.173 56.948 55.803 -0.046 0.000 0.855 86 Q CB -0.111 28.601 28.738 -0.043 0.000 0.911 86 Q HN 0.548 nan 8.270 nan 0.000 0.438 87 L N -1.024 120.172 121.223 -0.045 0.000 2.612 87 L HA 0.158 4.501 4.340 0.005 0.000 0.230 87 L C 1.014 177.859 176.870 -0.042 0.000 1.140 87 L CA 0.432 55.245 54.840 -0.045 0.000 0.896 87 L CB 0.044 42.081 42.059 -0.036 0.000 1.065 87 L HN 0.453 nan 8.230 nan 0.000 0.447 88 G N -0.596 108.179 108.800 -0.042 0.000 2.176 88 G HA2 -0.217 3.747 3.960 0.005 0.000 0.232 88 G HA3 -0.217 3.747 3.960 0.005 0.000 0.232 88 G C 0.592 175.483 174.900 -0.015 0.000 0.986 88 G CA -0.203 44.879 45.100 -0.030 0.000 0.643 88 G HN 0.494 nan 8.290 nan 0.000 0.522 89 G N -1.090 107.700 108.800 -0.017 0.000 2.508 89 G HA2 0.591 4.554 3.960 0.005 0.000 0.278 89 G HA3 0.591 4.554 3.960 0.005 0.000 0.278 89 G C -0.394 174.500 174.900 -0.010 0.000 1.389 89 G CA 0.196 45.289 45.100 -0.012 0.000 1.050 89 G HN 1.019 nan 8.290 nan 0.000 0.522 90 V N 0.445 120.354 119.914 -0.007 0.000 2.443 90 V HA 0.579 4.702 4.120 0.005 0.000 0.293 90 V C 0.484 176.574 176.094 -0.007 0.000 1.021 90 V CA -0.778 61.519 62.300 -0.005 0.000 0.848 90 V CB 1.024 32.846 31.823 -0.000 0.000 0.998 90 V HN 1.051 nan 8.190 nan 0.000 0.424 91 A N 6.547 129.362 122.820 -0.010 0.000 2.450 91 A HA 0.684 5.008 4.320 0.005 0.000 0.255 91 A C -0.397 177.184 177.584 -0.004 0.000 1.096 91 A CA -0.024 52.006 52.037 -0.011 0.000 0.778 91 A CB 0.047 19.038 19.000 -0.016 0.000 1.031 91 A HN 0.815 nan 8.150 nan 0.000 0.494 92 L N 3.059 124.281 121.223 -0.003 0.000 2.294 92 L HA 0.590 4.933 4.340 0.005 0.000 0.283 92 L C 0.938 177.813 176.870 0.008 0.000 1.015 92 L CA -0.118 54.725 54.840 0.004 0.000 0.831 92 L CB 1.754 43.816 42.059 0.005 0.000 1.217 92 L HN 0.871 nan 8.230 nan 0.000 0.420 93 G N 0.682 109.489 108.800 0.011 0.000 4.530 93 G HA2 0.104 4.067 3.960 0.005 0.000 0.284 93 G HA3 0.104 4.067 3.960 0.005 0.000 0.284 93 G C 0.286 175.199 174.900 0.021 0.000 1.008 93 G CA -0.045 45.065 45.100 0.017 0.000 0.770 93 G HN 0.509 nan 8.290 nan 0.000 0.424 94 T N -3.058 111.508 114.554 0.019 0.000 2.904 94 T HA 0.325 4.678 4.350 0.005 0.000 0.290 94 T C 1.510 176.225 174.700 0.025 0.000 1.018 94 T CA 0.590 62.703 62.100 0.022 0.000 1.075 94 T CB 1.906 70.786 68.868 0.019 0.000 0.986 94 T HN -0.065 nan 8.240 nan 0.000 0.523 95 T N 1.091 115.662 114.554 0.028 0.000 2.699 95 T HA -0.201 4.152 4.350 0.005 0.000 0.268 95 T C 2.036 176.754 174.700 0.029 0.000 1.036 95 T CA 2.050 64.169 62.100 0.031 0.000 1.147 95 T CB -0.521 68.368 68.868 0.035 0.000 0.862 95 T HN 0.744 nan 8.240 nan 0.000 0.446 96 Q N 0.548 120.363 119.800 0.025 0.000 2.050 96 Q HA -0.053 4.290 4.340 0.005 0.000 0.202 96 Q C 2.466 178.479 176.000 0.022 0.000 0.980 96 Q CA 1.414 57.230 55.803 0.023 0.000 0.840 96 Q CB -1.310 27.440 28.738 0.020 0.000 0.898 96 Q HN 0.507 nan 8.270 nan 0.000 0.424 97 V N 1.825 121.751 119.914 0.021 0.000 2.407 97 V HA -0.230 3.893 4.120 0.005 0.000 0.248 97 V C 2.524 178.631 176.094 0.022 0.000 1.055 97 V CA 1.329 63.641 62.300 0.019 0.000 1.049 97 V CB -0.537 31.296 31.823 0.017 0.000 0.662 97 V HN 0.247 nan 8.190 nan 0.000 0.455 98 I N 0.905 121.490 120.570 0.025 0.000 2.163 98 I HA -0.202 3.971 4.170 0.005 0.000 0.240 98 I C 2.423 178.557 176.117 0.028 0.000 1.081 98 I CA 2.050 63.367 61.300 0.028 0.000 1.353 98 I CB -1.680 36.338 38.000 0.031 0.000 1.054 98 I HN 0.442 nan 8.210 nan 0.000 0.407 99 N N 0.782 119.499 118.700 0.029 0.000 2.149 99 N HA -0.203 4.540 4.740 0.005 0.000 0.188 99 N C 2.003 177.529 175.510 0.026 0.000 1.019 99 N CA 1.937 55.005 53.050 0.030 0.000 0.857 99 N CB -0.071 38.435 38.487 0.031 0.000 0.997 99 N HN 0.268 nan 8.380 nan 0.000 0.426 100 S N -0.112 115.602 115.700 0.023 0.000 2.329 100 S HA -0.001 4.472 4.470 0.005 0.000 0.215 100 S C 1.344 175.956 174.600 0.019 0.000 1.031 100 S CA 0.965 59.177 58.200 0.020 0.000 0.985 100 S CB -0.196 63.015 63.200 0.018 0.000 0.917 100 S HN 0.429 nan 8.310 nan 0.000 0.441 101 K N 1.255 121.666 120.400 0.019 0.000 2.458 101 K HA 0.108 4.431 4.320 0.005 0.000 0.194 101 K C 0.515 177.127 176.600 0.020 0.000 1.024 101 K CA 0.040 56.338 56.287 0.018 0.000 1.108 101 K CB -0.048 32.463 32.500 0.017 0.000 0.846 101 K HN 0.337 nan 8.250 nan 0.000 0.518 102 T N 2.834 117.401 114.554 0.022 0.000 2.888 102 T HA 0.084 4.437 4.350 0.005 0.000 0.301 102 T C -1.506 173.205 174.700 0.019 0.000 1.001 102 T CA -1.429 60.684 62.100 0.022 0.000 1.147 102 T CB 0.755 69.638 68.868 0.024 0.000 0.931 102 T HN 0.071 nan 8.240 nan 0.000 0.541 103 P HA 0.246 nan 4.420 nan 0.000 0.261 103 P C -0.197 177.110 177.300 0.012 0.000 1.268 103 P CA -0.018 63.090 63.100 0.012 0.000 0.833 103 P CB 0.235 31.940 31.700 0.009 0.000 1.231 104 L N 0.923 122.154 121.223 0.014 0.000 2.264 104 L HA 0.335 4.678 4.340 0.005 0.000 0.289 104 L C 0.875 177.771 176.870 0.043 0.000 1.044 104 L CA -0.950 53.904 54.840 0.024 0.000 0.807 104 L CB 1.340 43.408 42.059 0.014 0.000 1.192 104 L HN -0.128 nan 8.230 nan 0.000 0.425 105 K N 3.003 123.431 120.400 0.047 0.000 2.453 105 K HA -0.012 4.311 4.320 0.005 0.000 0.280 105 K C 0.390 177.034 176.600 0.074 0.000 1.045 105 K CA -0.040 56.276 56.287 0.047 0.000 1.059 105 K CB 0.598 33.118 32.500 0.034 0.000 0.901 105 K HN 0.586 nan 8.250 nan 0.000 0.475 106 S N 4.058 119.798 115.700 0.066 0.000 2.810 106 S HA -0.196 4.277 4.470 0.005 0.000 0.329 106 S C -0.507 174.163 174.600 0.117 0.000 1.231 106 S CA -0.103 58.151 58.200 0.091 0.000 1.042 106 S CB -0.095 63.142 63.200 0.062 0.000 0.756 106 S HN 0.465 nan 8.310 nan 0.000 0.504 107 Y N 7.321 127.642 120.300 0.035 0.000 2.425 107 Y HA 0.327 4.880 4.550 0.005 0.000 0.331 107 Y C -1.589 174.332 175.900 0.035 0.000 1.157 107 Y CA -1.836 56.289 58.100 0.042 0.000 1.372 107 Y CB 0.543 39.043 38.460 0.067 0.000 1.253 107 Y HN 0.535 nan 8.280 nan 0.000 0.536 108 P HA 0.017 nan 4.420 nan 0.000 0.267 108 P C -0.222 177.014 177.300 -0.107 0.000 1.205 108 P CA 0.358 63.308 63.100 -0.250 0.000 0.765 108 P CB 0.887 32.358 31.700 -0.382 0.000 0.828 109 L N 2.082 123.298 121.223 -0.011 0.000 2.653 109 L HA 0.107 4.450 4.340 0.005 0.000 0.231 109 L C 1.217 178.078 176.870 -0.015 0.000 1.153 109 L CA 0.283 55.160 54.840 0.061 0.000 0.933 109 L CB -0.378 41.736 42.059 0.092 0.000 1.175 109 L HN 0.408 nan 8.230 nan 0.000 0.473 110 D N 0.541 120.869 120.400 -0.119 0.000 2.469 110 D HA 0.076 4.719 4.640 0.005 0.000 0.213 110 D C 0.688 176.738 176.300 -0.416 0.000 1.135 110 D CA -0.183 53.706 54.000 -0.184 0.000 0.834 110 D CB 0.276 41.024 40.800 -0.086 0.000 1.009 110 D HN 0.372 nan 8.370 nan 0.000 0.507 111 I N -1.864 118.434 120.570 -0.452 0.000 2.713 111 I HA 0.358 4.531 4.170 0.005 0.000 0.300 111 I C 0.493 176.250 176.117 -0.600 0.000 1.009 111 I CA -0.562 60.438 61.300 -0.499 0.000 1.305 111 I CB 1.154 38.844 38.000 -0.516 0.000 1.430 111 I HN -0.226 nan 8.210 nan 0.000 0.546 112 H N 1.078 120.173 119.070 0.041 0.000 2.998 112 H HA 0.176 4.735 4.556 0.005 0.000 0.223 112 H C 0.218 175.703 175.328 0.262 0.000 0.906 112 H CA -0.253 55.931 56.048 0.227 0.000 1.014 112 H CB 0.010 29.842 29.762 0.117 0.000 1.389 112 H HN 0.650 nan 8.280 nan 0.000 0.467 113 N N 2.215 121.060 118.700 0.242 0.000 2.407 113 N HA -0.055 4.688 4.740 0.005 0.000 0.250 113 N C 1.437 177.108 175.510 0.268 0.000 1.236 113 N CA 0.189 53.359 53.050 0.200 0.000 0.879 113 N CB 1.668 40.219 38.487 0.107 0.000 1.088 113 N HN -0.140 nan 8.380 nan 0.000 0.450 114 V N 3.299 123.354 119.914 0.235 0.000 2.282 114 V HA -0.257 3.866 4.120 0.005 0.000 0.249 114 V C 2.407 178.611 176.094 0.183 0.000 1.057 114 V CA 1.609 64.047 62.300 0.229 0.000 1.032 114 V CB -0.477 31.447 31.823 0.168 0.000 0.645 114 V HN 0.676 nan 8.190 nan 0.000 0.447 115 Q N -0.416 119.457 119.800 0.122 0.000 2.124 115 Q HA -0.196 4.147 4.340 0.005 0.000 0.202 115 Q C 2.053 178.100 176.000 0.077 0.000 0.977 115 Q CA 1.604 57.458 55.803 0.085 0.000 0.850 115 Q CB -0.564 28.209 28.738 0.058 0.000 0.901 115 Q HN 0.670 nan 8.270 nan 0.000 0.429 116 D N -0.114 120.321 120.400 0.057 0.000 2.078 116 D HA -0.150 4.493 4.640 0.005 0.000 0.193 116 D C 1.894 178.194 176.300 -0.001 0.000 0.990 116 D CA 1.014 55.001 54.000 -0.021 0.000 0.827 116 D CB -0.352 40.379 40.800 -0.115 0.000 0.975 116 D HN 0.372 nan 8.370 nan 0.000 0.451 117 H N 0.060 119.190 119.070 0.100 0.000 2.387 117 H HA -0.098 4.461 4.556 0.005 0.000 0.299 117 H C 2.257 177.688 175.328 0.172 0.000 1.099 117 H CA 0.592 56.756 56.048 0.193 0.000 1.315 117 H CB -0.216 29.677 29.762 0.218 0.000 1.380 117 H HN 0.073 nan 8.280 nan 0.000 0.513 118 L N 1.426 122.789 121.223 0.234 0.000 1.989 118 L HA -0.186 4.157 4.340 0.005 0.000 0.211 118 L C 2.400 179.342 176.870 0.119 0.000 1.071 118 L CA 1.713 56.637 54.840 0.140 0.000 0.749 118 L CB -0.506 41.609 42.059 0.094 0.000 0.890 118 L HN 0.122 nan 8.230 nan 0.000 0.431 119 K N -1.052 119.407 120.400 0.098 0.000 2.026 119 K HA -0.220 4.103 4.320 0.005 0.000 0.208 119 K C 2.063 178.722 176.600 0.097 0.000 1.048 119 K CA 1.431 57.764 56.287 0.075 0.000 0.929 119 K CB -0.177 32.348 32.500 0.042 0.000 0.713 119 K HN 0.125 nan 8.250 nan 0.000 0.439 120 E N 1.237 121.498 120.200 0.103 0.000 2.085 120 E HA -0.145 4.208 4.350 0.005 0.000 0.194 120 E C 1.856 178.635 176.600 0.299 0.000 0.994 120 E CA 1.130 57.609 56.400 0.131 0.000 0.801 120 E CB -0.139 29.561 29.700 -0.001 0.000 0.743 120 E HN 0.191 nan 8.360 nan 0.000 0.453 121 L N -0.598 120.830 121.223 0.342 0.000 2.056 121 L HA -0.117 4.226 4.340 0.005 0.000 0.207 121 L C 2.434 179.463 176.870 0.265 0.000 1.078 121 L CA 0.970 56.005 54.840 0.326 0.000 0.749 121 L CB -0.566 41.612 42.059 0.199 0.000 0.901 121 L HN 0.174 nan 8.230 nan 0.000 0.433 122 A N 0.221 123.132 122.820 0.152 0.000 1.892 122 A HA -0.286 4.037 4.320 0.005 0.000 0.218 122 A C 1.909 179.585 177.584 0.152 0.000 1.188 122 A CA 2.291 54.400 52.037 0.120 0.000 0.631 122 A CB -0.662 18.389 19.000 0.085 0.000 0.822 122 A HN 0.374 nan 8.150 nan 0.000 0.447 123 D N -0.569 119.912 120.400 0.136 0.000 2.087 123 D HA -0.151 4.492 4.640 0.005 0.000 0.192 123 D C 2.187 178.558 176.300 0.117 0.000 0.993 123 D CA 1.545 55.610 54.000 0.107 0.000 0.828 123 D CB -0.424 40.428 40.800 0.086 0.000 0.968 123 D HN 0.480 nan 8.370 nan 0.000 0.448 124 R N -0.768 119.826 120.500 0.156 0.000 2.152 124 R HA -0.120 4.223 4.340 0.005 0.000 0.232 124 R C 2.302 178.635 176.300 0.056 0.000 1.117 124 R CA 0.718 56.883 56.100 0.109 0.000 0.981 124 R CB -0.268 30.116 30.300 0.140 0.000 0.870 124 R HN 0.299 nan 8.270 nan 0.000 0.451 125 Y N 0.467 120.764 120.300 -0.004 0.000 2.220 125 Y HA -0.084 4.470 4.550 0.006 0.000 0.291 125 Y C 2.510 178.376 175.900 -0.057 0.000 1.129 125 Y CA 1.131 59.202 58.100 -0.048 0.000 1.161 125 Y CB -0.379 38.065 38.460 -0.026 0.000 0.997 125 Y HN 0.067 nan 8.280 nan 0.000 0.522 126 A N 0.289 123.188 122.820 0.132 0.000 1.883 126 A HA -0.208 4.115 4.320 0.005 0.000 0.217 126 A C 2.257 179.848 177.584 0.011 0.000 1.186 126 A CA 1.938 54.012 52.037 0.061 0.000 0.624 126 A CB -1.109 17.928 19.000 0.062 0.000 0.822 126 A HN 0.473 nan 8.150 nan 0.000 0.444 127 I N -0.428 120.145 120.570 0.004 0.000 2.099 127 I HA -0.264 3.909 4.170 0.005 0.000 0.239 127 I C 2.383 178.468 176.117 -0.053 0.000 1.066 127 I CA 1.662 62.951 61.300 -0.018 0.000 1.324 127 I CB -0.468 37.524 38.000 -0.013 0.000 1.037 127 I HN 0.182 nan 8.210 nan 0.000 0.401 128 V N 0.967 120.813 119.914 -0.113 0.000 2.407 128 V HA -0.283 3.840 4.120 0.005 0.000 0.248 128 V C 2.654 178.651 176.094 -0.161 0.000 1.055 128 V CA 1.876 64.066 62.300 -0.184 0.000 1.049 128 V CB -1.140 30.447 31.823 -0.394 0.000 0.662 128 V HN 0.502 nan 8.190 nan 0.000 0.455 129 A N 0.895 123.633 122.820 -0.137 0.000 1.845 129 A HA -0.241 4.082 4.320 0.005 0.000 0.215 129 A C 2.105 179.651 177.584 -0.062 0.000 1.195 129 A CA 2.137 54.113 52.037 -0.101 0.000 0.616 129 A CB -0.777 18.192 19.000 -0.052 0.000 0.832 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 N N 0.295 118.971 118.700 -0.040 0.000 2.104 130 N HA -0.172 4.571 4.740 0.005 0.000 0.190 130 N C 1.506 177.002 175.510 -0.023 0.000 1.024 130 N CA 1.594 54.627 53.050 -0.028 0.000 0.853 130 N CB -0.535 37.943 38.487 -0.016 0.000 1.008 130 N HN 0.617 nan 8.380 nan 0.000 0.424 131 D N 1.060 121.447 120.400 -0.021 0.000 2.078 131 D HA -0.104 4.539 4.640 0.005 0.000 0.193 131 D C 1.932 178.234 176.300 0.002 0.000 0.990 131 D CA 0.644 54.639 54.000 -0.008 0.000 0.827 131 D CB -0.399 40.400 40.800 -0.003 0.000 0.975 131 D HN 0.003 nan 8.370 nan 0.000 0.451 132 V N 0.689 120.613 119.914 0.016 0.000 2.490 132 V HA -0.186 3.937 4.120 0.005 0.000 0.250 132 V C 2.660 178.752 176.094 -0.003 0.000 1.061 132 V CA 2.248 64.571 62.300 0.039 0.000 1.064 132 V CB -0.489 31.406 31.823 0.121 0.000 0.670 132 V HN 0.187 nan 8.190 nan 0.000 0.461 133 R N -0.488 119.998 120.500 -0.023 0.000 2.096 133 R HA -0.189 4.154 4.340 0.005 0.000 0.235 133 R C 2.309 178.592 176.300 -0.028 0.000 1.127 133 R CA 1.778 57.857 56.100 -0.036 0.000 0.968 133 R CB -0.167 30.107 30.300 -0.044 0.000 0.861 133 R HN 0.354 nan 8.270 nan 0.000 0.440 134 K N 0.147 120.535 120.400 -0.020 0.000 2.062 134 K HA 0.061 4.385 4.320 0.005 0.000 0.205 134 K C 1.777 178.367 176.600 -0.016 0.000 1.051 134 K CA 1.404 57.681 56.287 -0.017 0.000 0.941 134 K CB -0.290 32.203 32.500 -0.013 0.000 0.719 134 K HN 0.267 nan 8.250 nan 0.000 0.440 135 A N 0.693 123.506 122.820 -0.012 0.000 2.076 135 A HA -0.163 4.160 4.320 0.005 0.000 0.220 135 A C 2.018 179.589 177.584 -0.021 0.000 1.160 135 A CA 1.305 53.334 52.037 -0.013 0.000 0.653 135 A CB -0.800 18.196 19.000 -0.006 0.000 0.801 135 A HN 0.268 nan 8.150 nan 0.000 0.455 136 I N -0.509 120.046 120.570 -0.025 0.000 2.113 136 I HA -0.226 3.947 4.170 0.005 0.000 0.238 136 I C 2.702 178.804 176.117 -0.026 0.000 1.070 136 I CA 1.419 62.702 61.300 -0.030 0.000 1.332 136 I CB -0.775 37.204 38.000 -0.035 0.000 1.044 136 I HN 0.394 nan 8.210 nan 0.000 0.402 137 G N -0.299 108.487 108.800 -0.023 0.000 2.509 137 G HA2 -0.236 3.727 3.960 0.005 0.000 0.218 137 G HA3 -0.236 3.727 3.960 0.005 0.000 0.218 137 G C 1.532 176.421 174.900 -0.018 0.000 1.124 137 G CA 0.477 45.565 45.100 -0.021 0.000 0.776 137 G HN 0.464 nan 8.290 nan 0.000 0.547 138 E N 0.171 120.360 120.200 -0.017 0.000 2.299 138 E HA 0.275 4.628 4.350 0.005 0.000 0.193 138 E C 1.369 177.959 176.600 -0.017 0.000 0.998 138 E CA -0.006 56.385 56.400 -0.015 0.000 0.851 138 E CB 0.008 29.700 29.700 -0.013 0.000 0.795 138 E HN 0.297 nan 8.360 nan 0.000 0.492 139 A N 1.316 124.124 122.820 -0.020 0.000 2.396 139 A HA 0.103 4.426 4.320 0.005 0.000 0.279 139 A C 0.514 178.086 177.584 -0.020 0.000 1.165 139 A CA -0.215 51.809 52.037 -0.022 0.000 0.824 139 A CB 0.372 19.356 19.000 -0.028 0.000 1.100 139 A HN 0.169 nan 8.150 nan 0.000 0.516 140 K N 1.536 121.925 120.400 -0.018 0.000 2.186 140 K HA -0.041 4.282 4.320 0.005 0.000 0.202 140 K C 0.141 176.730 176.600 -0.018 0.000 1.052 140 K CA 0.735 57.012 56.287 -0.017 0.000 0.965 140 K CB 0.042 32.534 32.500 -0.014 0.000 0.746 140 K HN 0.759 nan 8.250 nan 0.000 0.457 141 D N 1.718 122.106 120.400 -0.020 0.000 2.358 141 D HA -0.033 4.610 4.640 0.005 0.000 0.258 141 D C 0.392 176.679 176.300 -0.022 0.000 1.223 141 D CA 0.043 54.030 54.000 -0.021 0.000 0.886 141 D CB 0.656 41.442 40.800 -0.024 0.000 1.120 141 D HN -0.010 nan 8.370 nan 0.000 0.482 142 D N 3.375 123.763 120.400 -0.020 0.000 2.137 142 D HA -0.210 4.433 4.640 0.005 0.000 0.189 142 D C 1.086 177.372 176.300 -0.022 0.000 0.998 142 D CA 1.253 55.240 54.000 -0.020 0.000 0.839 142 D CB 0.030 40.819 40.800 -0.018 0.000 0.962 142 D HN 0.564 nan 8.370 nan 0.000 0.446 143 D N 0.069 120.455 120.400 -0.022 0.000 2.126 143 D HA -0.135 4.508 4.640 0.005 0.000 0.190 143 D C 2.075 178.358 176.300 -0.028 0.000 1.001 143 D CA 1.519 55.505 54.000 -0.023 0.000 0.841 143 D CB -0.767 40.019 40.800 -0.024 0.000 0.949 143 D HN 0.184 nan 8.370 nan 0.000 0.446 144 T N 0.427 114.963 114.554 -0.031 0.000 2.803 144 T HA -0.124 4.229 4.350 0.005 0.000 0.269 144 T C 1.926 176.602 174.700 -0.040 0.000 1.052 144 T CA 1.449 63.527 62.100 -0.038 0.000 1.136 144 T CB -0.260 68.586 68.868 -0.038 0.000 0.864 144 T HN 0.243 nan 8.240 nan 0.000 0.467 145 A N 1.308 124.107 122.820 -0.033 0.000 1.930 145 A HA -0.089 4.234 4.320 0.005 0.000 0.217 145 A C 2.070 179.633 177.584 -0.035 0.000 1.175 145 A CA 1.863 53.880 52.037 -0.034 0.000 0.627 145 A CB -0.694 18.289 19.000 -0.028 0.000 0.815 145 A HN 0.509 nan 8.150 nan 0.000 0.443 146 D N -0.024 120.358 120.400 -0.029 0.000 2.097 146 D HA -0.132 4.511 4.640 0.005 0.000 0.195 146 D C 1.741 178.026 176.300 -0.026 0.000 0.989 146 D CA 1.470 55.455 54.000 -0.025 0.000 0.827 146 D CB -0.214 40.575 40.800 -0.018 0.000 0.966 146 D HN 0.455 nan 8.370 nan 0.000 0.456 147 I N 0.109 120.662 120.570 -0.028 0.000 2.194 147 I HA -0.276 3.897 4.170 0.005 0.000 0.246 147 I C 2.296 178.379 176.117 -0.058 0.000 1.093 147 I CA 0.847 62.130 61.300 -0.027 0.000 1.355 147 I CB -0.260 37.716 38.000 -0.040 0.000 1.046 147 I HN 0.169 nan 8.210 nan 0.000 0.413 148 L N -0.231 120.949 121.223 -0.072 0.000 2.141 148 L HA -0.159 4.185 4.340 0.005 0.000 0.209 148 L C 2.581 179.398 176.870 -0.088 0.000 1.094 148 L CA 1.267 56.054 54.840 -0.088 0.000 0.763 148 L CB -0.851 41.168 42.059 -0.065 0.000 0.908 148 L HN 0.254 nan 8.230 nan 0.000 0.437 149 T N 0.002 114.515 114.554 -0.069 0.000 2.737 149 T HA -0.153 4.200 4.350 0.005 0.000 0.265 149 T C 2.084 176.732 174.700 -0.088 0.000 1.038 149 T CA 1.281 63.339 62.100 -0.069 0.000 1.144 149 T CB -0.249 68.590 68.868 -0.048 0.000 0.866 149 T HN 0.430 nan 8.240 nan 0.000 0.434 150 A N 1.791 124.572 122.820 -0.065 0.000 1.865 150 A HA 0.035 4.358 4.320 0.005 0.000 0.217 150 A C 2.691 180.138 177.584 -0.227 0.000 1.191 150 A CA 2.143 54.160 52.037 -0.034 0.000 0.623 150 A CB -1.332 17.720 19.000 0.087 0.000 0.826 150 A HN 0.519 nan 8.150 nan 0.000 0.444 151 A N -0.941 121.608 122.820 -0.453 0.000 1.908 151 A HA -0.136 4.187 4.320 0.005 0.000 0.218 151 A C 2.511 179.857 177.584 -0.398 0.000 1.181 151 A CA 2.398 53.912 52.037 -0.871 0.000 0.627 151 A CB -0.993 17.733 19.000 -0.458 0.000 0.818 151 A HN 0.652 nan 8.150 nan 0.000 0.445 152 S N -0.836 114.736 115.700 -0.214 0.000 2.368 152 S HA -0.204 4.269 4.470 0.005 0.000 0.224 152 S C 2.186 176.664 174.600 -0.205 0.000 1.029 152 S CA 1.604 59.709 58.200 -0.159 0.000 0.988 152 S CB -0.346 62.793 63.200 -0.103 0.000 0.838 152 S HN 0.577 nan 8.310 nan 0.000 0.462 153 R N 0.722 121.109 120.500 -0.189 0.000 2.117 153 R HA -0.099 4.244 4.340 0.005 0.000 0.243 153 R C 1.739 177.882 176.300 -0.261 0.000 1.143 153 R CA 2.066 58.061 56.100 -0.175 0.000 0.968 153 R CB -0.385 29.848 30.300 -0.113 0.000 0.863 153 R HN 0.373 nan 8.270 nan 0.000 0.444 154 D N -0.405 119.782 120.400 -0.354 0.000 2.149 154 D HA -0.077 4.566 4.640 0.005 0.000 0.201 154 D C 1.764 177.414 176.300 -1.084 0.000 0.972 154 D CA 0.848 54.451 54.000 -0.662 0.000 0.835 154 D CB 0.042 40.559 40.800 -0.471 0.000 0.966 154 D HN 0.189 nan 8.370 nan 0.000 0.476 155 L N 0.670 121.507 121.223 -0.643 0.000 2.093 155 L HA -0.135 4.208 4.340 0.005 0.000 0.208 155 L C 1.734 178.444 176.870 -0.268 0.000 1.085 155 L CA 1.080 55.653 54.840 -0.446 0.000 0.755 155 L CB -0.061 41.829 42.059 -0.282 0.000 0.904 155 L HN -0.119 nan 8.230 nan 0.000 0.435 156 D N -0.556 119.703 120.400 -0.235 0.000 2.183 156 D HA -0.177 4.466 4.640 0.005 0.000 0.203 156 D C 2.081 178.321 176.300 -0.101 0.000 0.969 156 D CA 0.828 54.749 54.000 -0.131 0.000 0.842 156 D CB 0.024 40.746 40.800 -0.130 0.000 0.957 156 D HN 0.227 nan 8.370 nan 0.000 0.484 157 K N -0.156 120.118 120.400 -0.209 0.000 2.025 157 K HA -0.121 4.202 4.320 0.005 0.000 0.207 157 K C 1.829 178.357 176.600 -0.121 0.000 1.049 157 K CA 0.871 57.074 56.287 -0.141 0.000 0.933 157 K CB -0.080 32.276 32.500 -0.240 0.000 0.714 157 K HN -0.057 nan 8.250 nan 0.000 0.438 158 F N 1.396 121.140 119.950 -0.343 0.000 2.102 158 F HA -0.159 4.370 4.527 0.004 0.000 0.298 158 F C 2.229 177.802 175.800 -0.379 0.000 1.105 158 F CA 0.523 58.130 58.000 -0.655 0.000 1.239 158 F CB -1.287 37.133 39.000 -0.968 0.000 0.991 158 F HN 0.081 nan 8.300 nan 0.000 0.474 159 L N -0.208 121.028 121.223 0.021 0.000 2.013 159 L HA -0.235 4.108 4.340 0.005 0.000 0.212 159 L C 2.314 179.261 176.870 0.129 0.000 1.073 159 L CA 1.895 56.769 54.840 0.057 0.000 0.753 159 L CB -1.281 40.830 42.059 0.087 0.000 0.890 159 L HN 0.333 nan 8.230 nan 0.000 0.432 160 W N 0.049 121.322 121.300 -0.046 0.000 2.335 160 W HA -0.271 4.390 4.660 0.003 0.000 0.311 160 W C 2.323 178.934 176.519 0.155 0.000 1.213 160 W CA 1.977 59.323 57.345 0.003 0.000 1.274 160 W CB -1.035 28.375 29.460 -0.082 0.000 1.148 160 W HN 0.217 nan 8.180 nan 0.000 0.498 161 F N 0.201 120.027 119.950 -0.206 0.000 2.126 161 F HA -0.272 4.258 4.527 0.005 0.000 0.299 161 F C 2.375 178.080 175.800 -0.158 0.000 1.096 161 F CA 1.356 59.150 58.000 -0.344 0.000 1.255 161 F CB -0.472 38.504 39.000 -0.040 0.000 0.997 161 F HN -0.148 nan 8.300 nan 0.000 0.479 162 I N 0.154 120.802 120.570 0.130 0.000 2.142 162 I HA -0.289 3.884 4.170 0.005 0.000 0.240 162 I C 2.194 178.333 176.117 0.036 0.000 1.078 162 I CA 1.510 62.837 61.300 0.046 0.000 1.343 162 I CB -0.591 37.374 38.000 -0.058 0.000 1.046 162 I HN 0.128 nan 8.210 nan 0.000 0.405 163 E N 0.553 120.791 120.200 0.062 0.000 2.160 163 E HA -0.180 4.173 4.350 0.005 0.000 0.195 163 E C 2.212 178.854 176.600 0.070 0.000 0.991 163 E CA 1.433 57.881 56.400 0.080 0.000 0.810 163 E CB -0.060 29.714 29.700 0.124 0.000 0.742 163 E HN 0.360 nan 8.360 nan 0.000 0.466 164 S N 0.788 116.513 115.700 0.042 0.000 2.515 164 S HA -0.017 4.456 4.470 0.005 0.000 0.231 164 S C 1.319 175.909 174.600 -0.016 0.000 0.987 164 S CA 0.358 58.566 58.200 0.015 0.000 0.936 164 S CB -0.002 63.141 63.200 -0.096 0.000 0.766 164 S HN 0.254 nan 8.310 nan 0.000 0.528 165 N N 0.836 119.521 118.700 -0.025 0.000 2.353 165 N HA 0.212 4.955 4.740 0.005 0.000 0.185 165 N C -0.033 175.478 175.510 0.002 0.000 1.098 165 N CA 0.171 53.201 53.050 -0.032 0.000 0.872 165 N CB 0.300 38.754 38.487 -0.055 0.000 0.970 165 N HN 0.395 nan 8.380 nan 0.000 0.467 166 I N 2.061 122.643 120.570 0.021 0.000 2.396 166 I HA 0.023 4.196 4.170 0.005 0.000 0.289 166 I C 0.912 177.047 176.117 0.031 0.000 1.056 166 I CA -0.154 61.166 61.300 0.033 0.000 1.365 166 I CB 0.721 38.747 38.000 0.043 0.000 1.407 166 I HN -0.091 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.217 120.200 0.029 0.000 2.725 167 E HA 0.000 4.353 4.350 0.005 0.000 0.291 167 E CA 0.000 56.416 56.400 0.026 0.000 0.976 167 E CB 0.000 29.714 29.700 0.024 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440