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_L 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 0.000 175.518 175.510 0.014 0.000 1.280 13 N CA 0.000 53.058 53.050 0.013 0.000 0.885 13 N CB 0.000 38.497 38.487 0.016 0.000 1.341 14 L N 2.010 123.246 121.223 0.021 0.000 2.672 14 L HA 0.409 4.750 4.340 0.002 0.000 0.256 14 L C -1.173 175.718 176.870 0.036 0.000 0.946 14 L CA -0.707 54.146 54.840 0.021 0.000 0.889 14 L CB 2.501 44.573 42.059 0.021 0.000 1.441 14 L HN 0.150 nan 8.230 nan 0.000 0.418 15 L N 1.481 122.720 121.223 0.027 0.000 2.375 15 L HA 0.313 4.654 4.340 0.002 0.000 0.271 15 L C -0.187 176.720 176.870 0.062 0.000 1.107 15 L CA -0.121 54.747 54.840 0.046 0.000 0.806 15 L CB 0.744 42.816 42.059 0.021 0.000 1.146 15 L HN 0.505 nan 8.230 nan 0.000 0.447 16 Y N 1.864 122.162 120.300 -0.004 0.000 2.497 16 Y HA 0.307 4.858 4.550 0.002 0.000 0.334 16 Y C 0.316 176.214 175.900 -0.004 0.000 1.199 16 Y CA 0.294 58.392 58.100 -0.004 0.000 1.425 16 Y CB 0.860 39.318 38.460 -0.003 0.000 1.291 16 Y HN 0.648 nan 8.280 nan 0.000 0.562 17 T N 6.061 119.966 114.554 -1.082 0.000 3.047 17 T HA 0.303 4.654 4.350 0.002 0.000 0.340 17 T C 0.094 174.300 174.700 -0.823 0.000 1.421 17 T CA -0.820 60.773 62.100 -0.844 0.000 1.090 17 T CB 0.894 69.555 68.868 -0.345 0.000 1.292 17 T HN 0.802 nan 8.240 nan 0.000 0.480 18 R N 1.997 122.170 120.500 -0.546 0.000 2.357 18 R HA 0.080 4.421 4.340 0.002 0.000 0.202 18 R C 0.877 177.090 176.300 -0.145 0.000 1.047 18 R CA -0.072 55.884 56.100 -0.239 0.000 1.034 18 R CB -0.103 30.139 30.300 -0.097 0.000 0.875 18 R HN 0.393 nan 8.270 nan 0.000 0.473 19 N N 1.764 120.361 118.700 -0.172 0.000 2.434 19 N HA -0.097 4.644 4.740 0.002 0.000 0.268 19 N C 0.075 175.543 175.510 -0.069 0.000 1.256 19 N CA 0.417 53.406 53.050 -0.102 0.000 0.914 19 N CB 1.005 39.431 38.487 -0.101 0.000 1.088 19 N HN -0.001 nan 8.380 nan 0.000 0.478 20 D N 2.080 122.455 120.400 -0.043 0.000 2.311 20 D HA -0.082 4.559 4.640 0.002 0.000 0.212 20 D C 0.257 176.546 176.300 -0.019 0.000 0.972 20 D CA 0.595 54.581 54.000 -0.023 0.000 0.887 20 D CB 0.293 41.083 40.800 -0.017 0.000 0.915 20 D HN 0.282 nan 8.370 nan 0.000 0.497 21 V N 1.211 121.109 119.914 -0.026 0.000 2.694 21 V HA -0.037 4.084 4.120 0.002 0.000 0.306 21 V C 0.793 176.879 176.094 -0.015 0.000 1.054 21 V CA -0.229 62.059 62.300 -0.021 0.000 1.161 21 V CB 0.870 32.678 31.823 -0.026 0.000 0.916 21 V HN 0.259 nan 8.190 nan 0.000 0.490 22 S N 2.486 118.180 115.700 -0.009 0.000 2.549 22 S HA 0.028 4.499 4.470 0.002 0.000 0.286 22 S C 0.720 175.319 174.600 -0.003 0.000 1.314 22 S CA -0.318 57.880 58.200 -0.003 0.000 1.062 22 S CB 0.546 63.745 63.200 -0.002 0.000 0.865 22 S HN 0.736 nan 8.310 nan 0.000 0.498 23 D N 2.333 122.735 120.400 0.004 0.000 2.203 23 D HA -0.138 4.503 4.640 0.002 0.000 0.199 23 D C 1.982 178.282 176.300 0.001 0.000 0.997 23 D CA 1.750 55.752 54.000 0.005 0.000 0.863 23 D CB -0.348 40.459 40.800 0.013 0.000 0.928 23 D HN 0.609 nan 8.370 nan 0.000 0.458 24 S N 0.003 115.703 115.700 0.000 0.000 2.344 24 S HA -0.256 4.215 4.470 0.002 0.000 0.217 24 S C 1.962 176.559 174.600 -0.005 0.000 1.033 24 S CA 1.628 59.827 58.200 -0.002 0.000 1.017 24 S CB -0.247 62.952 63.200 -0.002 0.000 0.941 24 S HN 0.138 nan 8.310 nan 0.000 0.430 25 E N 1.000 121.196 120.200 -0.007 0.000 2.085 25 E HA -0.116 4.235 4.350 0.002 0.000 0.194 25 E C 2.066 178.658 176.600 -0.014 0.000 0.994 25 E CA 1.542 57.936 56.400 -0.011 0.000 0.801 25 E CB -0.235 29.458 29.700 -0.012 0.000 0.743 25 E HN 0.576 nan 8.360 nan 0.000 0.453 26 K N 0.277 120.669 120.400 -0.014 0.000 1.987 26 K HA -0.194 4.127 4.320 0.002 0.000 0.216 26 K C 2.254 178.845 176.600 -0.015 0.000 1.051 26 K CA 1.970 58.247 56.287 -0.017 0.000 0.942 26 K CB -0.231 32.259 32.500 -0.017 0.000 0.722 26 K HN 0.043 nan 8.250 nan 0.000 0.444 27 K N 0.423 120.817 120.400 -0.010 0.000 2.074 27 K HA -0.187 4.134 4.320 0.002 0.000 0.209 27 K C 2.256 178.850 176.600 -0.010 0.000 1.048 27 K CA 1.419 57.702 56.287 -0.008 0.000 0.926 27 K CB -0.241 32.257 32.500 -0.003 0.000 0.713 27 K HN 0.200 nan 8.250 nan 0.000 0.444 28 A N 1.036 123.850 122.820 -0.010 0.000 1.858 28 A HA -0.173 4.148 4.320 0.002 0.000 0.216 28 A C 2.300 179.875 177.584 -0.015 0.000 1.190 28 A CA 2.166 54.197 52.037 -0.011 0.000 0.617 28 A CB -1.055 17.939 19.000 -0.011 0.000 0.827 28 A HN 0.271 nan 8.150 nan 0.000 0.443 29 T N -0.130 114.413 114.554 -0.018 0.000 2.708 29 T HA -0.131 4.220 4.350 0.002 0.000 0.266 29 T C 1.871 176.556 174.700 -0.026 0.000 1.037 29 T CA 1.630 63.716 62.100 -0.024 0.000 1.146 29 T CB -0.574 68.277 68.868 -0.027 0.000 0.865 29 T HN 0.145 nan 8.240 nan 0.000 0.435 30 V N 1.744 121.644 119.914 -0.023 0.000 2.453 30 V HA -0.173 3.948 4.120 0.002 0.000 0.252 30 V C 2.654 178.736 176.094 -0.020 0.000 1.068 30 V CA 1.691 63.977 62.300 -0.023 0.000 1.070 30 V CB -0.541 31.271 31.823 -0.018 0.000 0.664 30 V HN 0.475 nan 8.190 nan 0.000 0.461 31 E N 0.013 120.204 120.200 -0.016 0.000 2.076 31 E HA -0.159 4.192 4.350 0.002 0.000 0.190 31 E C 2.146 178.737 176.600 -0.014 0.000 0.979 31 E CA 1.003 57.396 56.400 -0.012 0.000 0.807 31 E CB -0.098 29.597 29.700 -0.008 0.000 0.761 31 E HN 0.482 nan 8.360 nan 0.000 0.454 32 L N 0.883 122.095 121.223 -0.018 0.000 2.046 32 L HA -0.162 4.179 4.340 0.002 0.000 0.208 32 L C 2.245 179.098 176.870 -0.029 0.000 1.077 32 L CA 1.339 56.167 54.840 -0.020 0.000 0.747 32 L CB -0.815 41.230 42.059 -0.023 0.000 0.896 32 L HN 0.112 nan 8.230 nan 0.000 0.432 33 L N 0.175 121.374 121.223 -0.040 0.000 1.994 33 L HA -0.182 4.159 4.340 0.002 0.000 0.208 33 L C 2.434 179.271 176.870 -0.054 0.000 1.071 33 L CA 1.604 56.407 54.840 -0.061 0.000 0.745 33 L CB -1.522 40.500 42.059 -0.062 0.000 0.892 33 L HN 0.391 nan 8.230 nan 0.000 0.431 34 N N -0.561 118.119 118.700 -0.034 0.000 2.272 34 N HA -0.187 4.554 4.740 0.002 0.000 0.185 34 N C 1.976 177.483 175.510 -0.006 0.000 1.014 34 N CA 0.839 53.877 53.050 -0.020 0.000 0.870 34 N CB -0.085 38.395 38.487 -0.012 0.000 0.975 34 N HN 0.345 nan 8.380 nan 0.000 0.433 35 R N 0.698 121.197 120.500 -0.003 0.000 2.073 35 R HA -0.064 4.277 4.340 0.002 0.000 0.234 35 R C 2.115 178.437 176.300 0.037 0.000 1.134 35 R CA 1.129 57.237 56.100 0.014 0.000 0.952 35 R CB 0.016 30.323 30.300 0.011 0.000 0.850 35 R HN 0.261 nan 8.270 nan 0.000 0.433 36 Q N 0.048 119.862 119.800 0.023 0.000 2.046 36 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 36 Q C 2.305 178.350 176.000 0.075 0.000 0.975 36 Q CA 1.218 57.061 55.803 0.066 0.000 0.836 36 Q CB -0.469 28.216 28.738 -0.088 0.000 0.896 36 Q HN 0.200 nan 8.270 nan 0.000 0.428 37 V N 1.624 121.517 119.914 -0.035 0.000 2.324 37 V HA -0.276 3.845 4.120 0.002 0.000 0.250 37 V C 2.354 178.491 176.094 0.070 0.000 1.060 37 V CA 1.696 63.986 62.300 -0.018 0.000 1.042 37 V CB -0.593 31.209 31.823 -0.034 0.000 0.650 37 V HN 0.286 nan 8.190 nan 0.000 0.450 38 I N -0.734 119.873 120.570 0.062 0.000 2.315 38 I HA -0.275 3.896 4.170 0.002 0.000 0.248 38 I C 2.616 178.782 176.117 0.082 0.000 1.117 38 I CA 1.658 62.994 61.300 0.061 0.000 1.404 38 I CB -0.356 37.668 38.000 0.040 0.000 1.071 38 I HN 0.381 nan 8.210 nan 0.000 0.419 39 Q N 0.620 120.491 119.800 0.118 0.000 2.046 39 Q HA -0.201 4.140 4.340 0.002 0.000 0.200 39 Q C 2.210 178.256 176.000 0.078 0.000 0.975 39 Q CA 1.869 57.729 55.803 0.094 0.000 0.836 39 Q CB -0.007 28.805 28.738 0.125 0.000 0.896 39 Q HN 0.332 nan 8.270 nan 0.000 0.428 40 F N 0.308 120.223 119.950 -0.058 0.000 2.146 40 F HA -0.123 4.405 4.527 0.001 0.000 0.298 40 F C 2.035 177.805 175.800 -0.050 0.000 1.096 40 F CA 0.851 58.813 58.000 -0.062 0.000 1.275 40 F CB -0.248 38.734 39.000 -0.030 0.000 1.008 40 F HN 0.091 nan 8.300 nan 0.000 0.480 41 I N -0.152 120.518 120.570 0.167 0.000 2.163 41 I HA -0.321 3.850 4.170 0.002 0.000 0.243 41 I C 2.224 178.357 176.117 0.027 0.000 1.085 41 I CA 1.920 63.269 61.300 0.081 0.000 1.347 41 I CB -0.459 37.578 38.000 0.062 0.000 1.044 41 I HN 0.076 nan 8.210 nan 0.000 0.408 42 D N 0.810 121.220 120.400 0.017 0.000 2.117 42 D HA -0.182 4.459 4.640 0.002 0.000 0.197 42 D C 2.197 178.460 176.300 -0.061 0.000 0.987 42 D CA 0.903 54.896 54.000 -0.011 0.000 0.829 42 D CB -0.032 40.768 40.800 0.000 0.000 0.961 42 D HN 0.118 nan 8.370 nan 0.000 0.460 43 L N 0.487 121.641 121.223 -0.115 0.000 2.083 43 L HA -0.152 4.189 4.340 0.002 0.000 0.209 43 L C 2.189 178.949 176.870 -0.184 0.000 1.083 43 L CA 2.097 56.801 54.840 -0.226 0.000 0.752 43 L CB -1.008 40.789 42.059 -0.437 0.000 0.899 43 L HN 0.218 nan 8.230 nan 0.000 0.433 44 S N -0.535 115.097 115.700 -0.113 0.000 2.371 44 S HA -0.167 4.304 4.470 0.002 0.000 0.224 44 S C 2.066 176.595 174.600 -0.119 0.000 1.029 44 S CA 0.800 58.953 58.200 -0.079 0.000 0.978 44 S CB -0.687 62.503 63.200 -0.017 0.000 0.833 44 S HN 0.462 nan 8.310 nan 0.000 0.466 45 L N 0.774 121.940 121.223 -0.096 0.000 2.083 45 L HA -0.027 4.314 4.340 0.002 0.000 0.209 45 L C 2.613 179.374 176.870 -0.181 0.000 1.083 45 L CA 1.323 56.097 54.840 -0.110 0.000 0.752 45 L CB -0.592 41.444 42.059 -0.037 0.000 0.899 45 L HN 0.325 nan 8.230 nan 0.000 0.433 46 I N -0.782 119.682 120.570 -0.177 0.000 2.252 46 I HA -0.260 3.911 4.170 0.002 0.000 0.245 46 I C 2.467 178.359 176.117 -0.375 0.000 1.102 46 I CA 1.412 62.535 61.300 -0.295 0.000 1.385 46 I CB -0.485 37.379 38.000 -0.226 0.000 1.064 46 I HN 0.236 nan 8.210 nan 0.000 0.414 47 T N 0.280 114.704 114.554 -0.217 0.000 2.759 47 T HA -0.243 4.108 4.350 0.002 0.000 0.269 47 T C 1.943 176.447 174.700 -0.327 0.000 1.042 47 T CA 1.434 63.440 62.100 -0.157 0.000 1.140 47 T CB -0.169 68.699 68.868 -0.000 0.000 0.864 47 T HN 0.258 nan 8.240 nan 0.000 0.455 48 K N 0.375 120.499 120.400 -0.461 0.000 2.155 48 K HA -0.086 4.235 4.320 0.002 0.000 0.203 48 K C 2.502 178.528 176.600 -0.957 0.000 1.052 48 K CA 0.857 56.650 56.287 -0.824 0.000 0.948 48 K CB -0.029 31.915 32.500 -0.928 0.000 0.728 48 K HN 0.115 nan 8.250 nan 0.000 0.448 49 Q N 0.540 120.003 119.800 -0.561 0.000 2.050 49 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 49 Q C 1.706 177.620 176.000 -0.142 0.000 0.980 49 Q CA 2.146 57.818 55.803 -0.218 0.000 0.840 49 Q CB -0.344 28.304 28.738 -0.150 0.000 0.898 49 Q HN 0.336 nan 8.270 nan 0.000 0.424 50 A N -0.622 122.010 122.820 -0.314 0.000 1.873 50 A HA -0.206 4.115 4.320 0.002 0.000 0.215 50 A C 2.012 179.418 177.584 -0.296 0.000 1.186 50 A CA 1.757 53.581 52.037 -0.355 0.000 0.616 50 A CB -1.173 17.698 19.000 -0.215 0.000 0.823 50 A HN 0.714 nan 8.150 nan 0.000 0.442 51 H N -1.485 117.387 119.070 -0.329 0.000 2.321 51 H HA -0.233 4.323 4.556 0.001 0.000 0.295 51 H C 1.805 177.186 175.328 0.089 0.000 1.102 51 H CA 2.643 58.534 56.048 -0.262 0.000 1.266 51 H CB -0.238 29.215 29.762 -0.514 0.000 1.363 51 H HN 0.623 nan 8.280 nan 0.000 0.492 52 W N 0.534 121.838 121.300 0.007 0.000 2.409 52 W HA 0.029 4.689 4.660 0.001 0.000 0.299 52 W C 1.171 177.727 176.519 0.062 0.000 1.203 52 W CA 0.648 58.012 57.345 0.032 0.000 1.298 52 W CB -0.625 28.885 29.460 0.083 0.000 1.127 52 W HN 0.336 nan 8.180 nan 0.000 0.528 53 N N 0.444 119.317 118.700 0.288 0.000 2.295 53 N HA 0.069 4.810 4.740 0.002 0.000 0.221 53 N C 0.296 175.965 175.510 0.264 0.000 1.129 53 N CA 0.190 53.408 53.050 0.281 0.000 0.836 53 N CB -0.077 38.626 38.487 0.360 0.000 1.040 53 N HN 0.223 nan 8.380 nan 0.000 0.494 54 M N -0.499 119.197 119.600 0.160 0.000 2.409 54 M HA 0.555 5.036 4.480 0.002 0.000 0.329 54 M C -0.454 176.009 176.300 0.271 0.000 1.180 54 M CA -0.398 55.059 55.300 0.260 0.000 1.053 54 M CB 1.750 34.459 32.600 0.181 0.000 1.586 54 M HN -0.234 nan 8.290 nan 0.000 0.461 55 R N 0.512 121.145 120.500 0.222 0.000 2.710 55 R HA 0.879 5.220 4.340 0.002 0.000 0.270 55 R C -0.689 175.667 176.300 0.093 0.000 1.021 55 R CA -0.392 55.707 56.100 -0.002 0.000 0.889 55 R CB 2.301 32.548 30.300 -0.088 0.000 1.243 55 R HN 1.185 nan 8.270 nan 0.000 0.464 56 G N 0.284 109.104 108.800 0.033 0.000 2.362 56 G HA2 0.244 4.205 3.960 0.002 0.000 0.517 56 G HA3 0.244 4.205 3.960 0.002 0.000 0.517 56 G C -1.216 173.743 174.900 0.098 0.000 1.256 56 G CA -0.579 44.560 45.100 0.065 0.000 1.027 56 G HN 0.759 nan 8.290 nan 0.000 0.491 57 A N -0.255 122.609 122.820 0.073 0.000 2.531 57 A HA 0.513 4.834 4.320 0.002 0.000 0.236 57 A C 1.272 178.904 177.584 0.080 0.000 1.062 57 A CA 1.694 53.769 52.037 0.064 0.000 0.760 57 A CB -0.190 18.834 19.000 0.040 0.000 0.995 57 A HN 2.595 nan 8.150 nan 0.000 0.501 58 N N -0.079 118.659 118.700 0.064 0.000 2.725 58 N HA -0.242 4.499 4.740 0.002 0.000 0.249 58 N C -0.049 175.488 175.510 0.045 0.000 1.103 58 N CA 1.441 54.511 53.050 0.032 0.000 0.707 58 N CB -1.835 36.650 38.487 -0.003 0.000 1.043 58 N HN 0.772 nan 8.380 nan 0.000 0.553 59 F N 0.520 120.456 119.950 -0.024 0.000 2.022 59 F HA -0.041 4.487 4.527 0.001 0.000 0.293 59 F C 2.139 177.927 175.800 -0.020 0.000 1.142 59 F CA 1.699 59.684 58.000 -0.024 0.000 1.177 59 F CB -0.675 38.296 39.000 -0.048 0.000 0.982 59 F HN 0.166 nan 8.300 nan 0.000 0.473 60 I N 1.363 121.732 120.570 -0.335 0.000 2.143 60 I HA -0.346 3.825 4.170 0.002 0.000 0.245 60 I C 2.419 178.351 176.117 -0.308 0.000 1.068 60 I CA 1.908 62.956 61.300 -0.419 0.000 1.326 60 I CB -1.202 36.765 38.000 -0.055 0.000 1.028 60 I HN 0.345 nan 8.210 nan 0.000 0.412 61 A N -0.833 121.865 122.820 -0.202 0.000 1.902 61 A HA -0.140 4.181 4.320 0.002 0.000 0.217 61 A C 2.387 179.824 177.584 -0.246 0.000 1.181 61 A CA 2.085 54.005 52.037 -0.195 0.000 0.623 61 A CB -1.194 17.712 19.000 -0.158 0.000 0.818 61 A HN 0.328 nan 8.150 nan 0.000 0.443 62 V N -0.506 119.266 119.914 -0.238 0.000 2.358 62 V HA -0.252 3.869 4.120 0.002 0.000 0.246 62 V C 2.444 178.376 176.094 -0.270 0.000 1.047 62 V CA 2.414 64.571 62.300 -0.238 0.000 1.035 62 V CB -1.000 30.737 31.823 -0.142 0.000 0.658 62 V HN 0.858 nan 8.190 nan 0.000 0.452 63 H N 0.891 119.683 119.070 -0.463 0.000 2.319 63 H HA -0.204 4.353 4.556 0.001 0.000 0.297 63 H C 2.254 177.478 175.328 -0.175 0.000 1.097 63 H CA 2.462 58.241 56.048 -0.448 0.000 1.285 63 H CB 0.040 29.190 29.762 -1.020 0.000 1.368 63 H HN 0.544 nan 8.280 nan 0.000 0.495 64 E N -0.311 119.752 120.200 -0.229 0.000 2.112 64 E HA -0.134 4.217 4.350 0.002 0.000 0.190 64 E C 2.347 178.720 176.600 -0.378 0.000 0.979 64 E CA 0.801 57.054 56.400 -0.245 0.000 0.814 64 E CB -0.092 29.517 29.700 -0.151 0.000 0.762 64 E HN 0.547 nan 8.360 nan 0.000 0.460 65 M N 0.988 120.322 119.600 -0.444 0.000 2.108 65 M HA -0.186 4.295 4.480 0.002 0.000 0.261 65 M C 1.978 177.652 176.300 -1.042 0.000 1.066 65 M CA 1.453 56.350 55.300 -0.671 0.000 1.107 65 M CB 0.019 32.234 32.600 -0.640 0.000 1.356 65 M HN 0.118 nan 8.290 nan 0.000 0.406 66 L N -0.370 120.378 121.223 -0.792 0.000 2.083 66 L HA -0.244 4.097 4.340 0.002 0.000 0.209 66 L C 2.330 178.813 176.870 -0.645 0.000 1.083 66 L CA 1.291 55.692 54.840 -0.733 0.000 0.752 66 L CB -1.129 40.694 42.059 -0.393 0.000 0.899 66 L HN 0.421 nan 8.230 nan 0.000 0.433 67 D N 0.388 120.394 120.400 -0.656 0.000 2.123 67 D HA -0.166 4.476 4.640 0.002 0.000 0.196 67 D C 2.013 178.081 176.300 -0.386 0.000 0.992 67 D CA 1.580 55.224 54.000 -0.592 0.000 0.833 67 D CB 0.137 40.626 40.800 -0.518 0.000 0.954 67 D HN 0.335 nan 8.370 nan 0.000 0.455 68 G N -0.031 108.522 108.800 -0.413 0.000 2.421 68 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 68 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 68 G C 1.487 176.297 174.900 -0.150 0.000 1.171 68 G CA 0.427 45.370 45.100 -0.263 0.000 0.775 68 G HN 0.191 nan 8.290 nan 0.000 0.543 69 F N 0.963 120.663 119.950 -0.416 0.000 2.095 69 F HA -0.008 4.520 4.527 0.002 0.000 0.298 69 F C 2.637 178.346 175.800 -0.152 0.000 1.104 69 F CA 0.994 58.662 58.000 -0.553 0.000 1.232 69 F CB -1.125 37.522 39.000 -0.588 0.000 0.987 69 F HN 0.081 nan 8.300 nan 0.000 0.475 70 R N 0.099 120.616 120.500 0.028 0.000 2.113 70 R HA -0.201 4.140 4.340 0.002 0.000 0.244 70 R C 2.108 178.431 176.300 0.038 0.000 1.142 70 R CA 2.348 58.446 56.100 -0.003 0.000 0.953 70 R CB -0.637 29.578 30.300 -0.142 0.000 0.860 70 R HN 0.253 nan 8.270 nan 0.000 0.438 71 T N 0.352 114.911 114.554 0.009 0.000 2.720 71 T HA -0.165 4.186 4.350 0.002 0.000 0.268 71 T C 1.753 176.505 174.700 0.086 0.000 1.037 71 T CA 1.571 63.688 62.100 0.028 0.000 1.144 71 T CB -0.277 68.593 68.868 0.004 0.000 0.864 71 T HN 0.491 nan 8.240 nan 0.000 0.444 72 A N 0.718 123.647 122.820 0.181 0.000 1.968 72 A HA 0.090 4.411 4.320 0.002 0.000 0.217 72 A C 2.163 179.939 177.584 0.319 0.000 1.169 72 A CA 0.847 53.034 52.037 0.250 0.000 0.638 72 A CB -0.602 18.726 19.000 0.546 0.000 0.812 72 A HN 0.317 nan 8.150 nan 0.000 0.446 73 L N 0.101 121.547 121.223 0.372 0.000 1.994 73 L HA -0.130 4.211 4.340 0.002 0.000 0.208 73 L C 2.385 179.444 176.870 0.315 0.000 1.071 73 L CA 1.659 56.741 54.840 0.403 0.000 0.745 73 L CB -0.711 41.498 42.059 0.250 0.000 0.892 73 L HN 0.417 nan 8.230 nan 0.000 0.431 74 I N -1.783 118.889 120.570 0.170 0.000 2.286 74 I HA -0.375 3.797 4.170 0.002 0.000 0.248 74 I C 2.780 178.929 176.117 0.054 0.000 1.115 74 I CA 1.108 62.468 61.300 0.099 0.000 1.392 74 I CB -0.495 37.537 38.000 0.052 0.000 1.065 74 I HN 0.448 nan 8.210 nan 0.000 0.418 75 C N 0.874 120.182 119.300 0.014 0.000 2.432 75 C HA -0.201 4.260 4.460 0.002 0.000 0.277 75 C C 2.957 177.891 174.990 -0.093 0.000 1.249 75 C CA 1.145 60.116 59.018 -0.078 0.000 1.725 75 C CB -1.141 26.496 27.740 -0.172 0.000 2.028 75 C HN 0.470 nan 8.230 nan 0.000 0.477 76 H N 0.353 119.441 119.070 0.030 0.000 2.321 76 H HA -0.100 4.458 4.556 0.002 0.000 0.300 76 H C 2.335 177.543 175.328 -0.201 0.000 1.087 76 H CA 1.940 57.949 56.048 -0.065 0.000 1.319 76 H CB -1.014 28.749 29.762 0.003 0.000 1.379 76 H HN 0.580 nan 8.280 nan 0.000 0.501 77 L N 0.554 121.759 121.223 -0.030 0.000 1.990 77 L HA -0.238 4.103 4.340 0.002 0.000 0.213 77 L C 2.599 179.416 176.870 -0.089 0.000 1.072 77 L CA 1.875 56.637 54.840 -0.130 0.000 0.755 77 L CB -0.517 41.577 42.059 0.059 0.000 0.889 77 L HN 0.225 nan 8.230 nan 0.000 0.432 78 A N -0.841 121.957 122.820 -0.036 0.000 1.902 78 A HA -0.204 4.117 4.320 0.002 0.000 0.217 78 A C 2.205 179.760 177.584 -0.048 0.000 1.181 78 A CA 2.283 54.299 52.037 -0.035 0.000 0.623 78 A CB -1.141 17.847 19.000 -0.021 0.000 0.818 78 A HN 0.575 nan 8.150 nan 0.000 0.443 79 T N 0.199 114.722 114.554 -0.052 0.000 2.746 79 T HA -0.167 4.184 4.350 0.002 0.000 0.267 79 T C 1.948 176.608 174.700 -0.066 0.000 1.039 79 T CA 1.846 63.916 62.100 -0.049 0.000 1.142 79 T CB -0.327 68.523 68.868 -0.030 0.000 0.866 79 T HN 0.471 nan 8.240 nan 0.000 0.444 80 M N 0.891 120.428 119.600 -0.106 0.000 2.077 80 M HA -0.009 4.472 4.480 0.002 0.000 0.261 80 M C 2.922 179.166 176.300 -0.093 0.000 1.070 80 M CA 1.585 56.809 55.300 -0.127 0.000 1.125 80 M CB -0.562 31.905 32.600 -0.221 0.000 1.339 80 M HN 0.294 nan 8.290 nan 0.000 0.409 81 A N 0.430 123.199 122.820 -0.086 0.000 1.917 81 A HA -0.215 4.106 4.320 0.002 0.000 0.219 81 A C 1.929 179.486 177.584 -0.044 0.000 1.182 81 A CA 2.025 54.028 52.037 -0.057 0.000 0.633 81 A CB -0.814 18.160 19.000 -0.043 0.000 0.819 81 A HN 0.556 nan 8.150 nan 0.000 0.448 82 E N -1.327 118.847 120.200 -0.043 0.000 2.204 82 E HA -0.173 4.178 4.350 0.002 0.000 0.194 82 E C 2.235 178.812 176.600 -0.039 0.000 0.989 82 E CA 0.889 57.268 56.400 -0.036 0.000 0.824 82 E CB -0.045 29.636 29.700 -0.032 0.000 0.756 82 E HN 0.447 nan 8.360 nan 0.000 0.477 83 R N 1.174 121.647 120.500 -0.045 0.000 2.092 83 R HA -0.045 4.296 4.340 0.002 0.000 0.231 83 R C 1.892 178.166 176.300 -0.043 0.000 1.119 83 R CA 1.596 57.669 56.100 -0.045 0.000 0.970 83 R CB -0.692 29.578 30.300 -0.050 0.000 0.864 83 R HN 0.127 nan 8.270 nan 0.000 0.440 84 A N -0.185 122.609 122.820 -0.043 0.000 1.877 84 A HA -0.097 4.224 4.320 0.002 0.000 0.216 84 A C 2.321 179.885 177.584 -0.033 0.000 1.186 84 A CA 1.814 53.828 52.037 -0.037 0.000 0.620 84 A CB -0.797 18.181 19.000 -0.036 0.000 0.822 84 A HN 0.171 nan 8.150 nan 0.000 0.443 85 V N -0.107 119.787 119.914 -0.032 0.000 2.490 85 V HA -0.320 3.802 4.120 0.002 0.000 0.250 85 V C 2.589 178.661 176.094 -0.037 0.000 1.061 85 V CA 2.259 64.541 62.300 -0.029 0.000 1.064 85 V CB -0.926 30.882 31.823 -0.025 0.000 0.670 85 V HN 0.647 nan 8.190 nan 0.000 0.461 86 Q N -0.499 119.277 119.800 -0.040 0.000 2.170 86 Q HA -0.063 4.278 4.340 0.002 0.000 0.203 86 Q C 1.949 177.916 176.000 -0.056 0.000 0.976 86 Q CA 1.215 56.990 55.803 -0.048 0.000 0.858 86 Q CB -0.115 28.596 28.738 -0.044 0.000 0.907 86 Q HN 0.547 nan 8.270 nan 0.000 0.433 87 L N -1.149 120.045 121.223 -0.048 0.000 2.591 87 L HA 0.170 4.511 4.340 0.002 0.000 0.228 87 L C 1.018 177.861 176.870 -0.045 0.000 1.133 87 L CA 0.422 55.233 54.840 -0.047 0.000 0.880 87 L CB 0.127 42.163 42.059 -0.038 0.000 1.033 87 L HN 0.442 nan 8.230 nan 0.000 0.450 88 G N -0.576 108.198 108.800 -0.044 0.000 2.179 88 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 88 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 88 G C 0.551 175.440 174.900 -0.018 0.000 0.990 88 G CA -0.238 44.842 45.100 -0.033 0.000 0.646 88 G HN 0.488 nan 8.290 nan 0.000 0.517 89 G N -1.116 107.672 108.800 -0.019 0.000 2.535 89 G HA2 0.609 4.570 3.960 0.002 0.000 0.282 89 G HA3 0.609 4.570 3.960 0.002 0.000 0.282 89 G C -0.422 174.471 174.900 -0.011 0.000 1.350 89 G CA 0.111 45.203 45.100 -0.013 0.000 1.039 89 G HN 0.985 nan 8.290 nan 0.000 0.509 90 V N 0.568 120.477 119.914 -0.008 0.000 2.443 90 V HA 0.574 4.695 4.120 0.002 0.000 0.293 90 V C 0.517 176.606 176.094 -0.008 0.000 1.021 90 V CA -0.797 61.499 62.300 -0.006 0.000 0.848 90 V CB 0.961 32.783 31.823 -0.001 0.000 0.998 90 V HN 1.038 nan 8.190 nan 0.000 0.424 91 A N 6.645 129.459 122.820 -0.011 0.000 2.450 91 A HA 0.665 4.986 4.320 0.002 0.000 0.255 91 A C -0.379 177.201 177.584 -0.006 0.000 1.096 91 A CA -0.012 52.018 52.037 -0.013 0.000 0.778 91 A CB 0.018 19.007 19.000 -0.017 0.000 1.031 91 A HN 0.814 nan 8.150 nan 0.000 0.494 92 L N 2.975 124.196 121.223 -0.004 0.000 2.280 92 L HA 0.605 4.946 4.340 0.002 0.000 0.287 92 L C 0.974 177.848 176.870 0.007 0.000 1.023 92 L CA -0.083 54.759 54.840 0.003 0.000 0.819 92 L CB 1.810 43.872 42.059 0.005 0.000 1.212 92 L HN 0.867 nan 8.230 nan 0.000 0.420 93 G N 0.629 109.435 108.800 0.011 0.000 4.530 93 G HA2 0.091 4.052 3.960 0.002 0.000 0.284 93 G HA3 0.091 4.052 3.960 0.002 0.000 0.284 93 G C 0.270 175.182 174.900 0.020 0.000 1.008 93 G CA -0.033 45.077 45.100 0.016 0.000 0.770 93 G HN 0.520 nan 8.290 nan 0.000 0.424 94 T N -2.915 111.650 114.554 0.019 0.000 2.868 94 T HA 0.323 4.674 4.350 0.002 0.000 0.292 94 T C 1.514 176.229 174.700 0.024 0.000 1.028 94 T CA 0.629 62.741 62.100 0.021 0.000 1.059 94 T CB 1.895 70.773 68.868 0.018 0.000 0.991 94 T HN -0.061 nan 8.240 nan 0.000 0.531 95 T N 0.988 115.558 114.554 0.027 0.000 2.720 95 T HA -0.192 4.159 4.350 0.002 0.000 0.268 95 T C 2.035 176.752 174.700 0.028 0.000 1.037 95 T CA 1.979 64.097 62.100 0.031 0.000 1.144 95 T CB -0.517 68.371 68.868 0.034 0.000 0.864 95 T HN 0.739 nan 8.240 nan 0.000 0.444 96 Q N 0.511 120.326 119.800 0.025 0.000 2.050 96 Q HA -0.042 4.299 4.340 0.002 0.000 0.202 96 Q C 2.457 178.470 176.000 0.021 0.000 0.980 96 Q CA 1.329 57.146 55.803 0.023 0.000 0.840 96 Q CB -1.251 27.499 28.738 0.020 0.000 0.898 96 Q HN 0.502 nan 8.270 nan 0.000 0.424 97 V N 1.747 121.673 119.914 0.020 0.000 2.407 97 V HA -0.220 3.901 4.120 0.002 0.000 0.248 97 V C 2.498 178.605 176.094 0.021 0.000 1.055 97 V CA 1.229 63.541 62.300 0.019 0.000 1.049 97 V CB -0.502 31.331 31.823 0.017 0.000 0.662 97 V HN 0.242 nan 8.190 nan 0.000 0.455 98 I N 0.872 121.457 120.570 0.025 0.000 2.163 98 I HA -0.209 3.962 4.170 0.002 0.000 0.240 98 I C 2.325 178.458 176.117 0.028 0.000 1.081 98 I CA 2.068 63.385 61.300 0.027 0.000 1.353 98 I CB -1.644 36.374 38.000 0.030 0.000 1.054 98 I HN 0.436 nan 8.210 nan 0.000 0.407 99 N N 0.587 119.305 118.700 0.029 0.000 2.519 99 N HA -0.129 4.612 4.740 0.002 0.000 0.186 99 N C 1.061 176.587 175.510 0.026 0.000 1.062 99 N CA 1.019 54.087 53.050 0.030 0.000 0.910 99 N CB 0.127 38.633 38.487 0.032 0.000 0.958 99 N HN 0.128 nan 8.380 nan 0.000 0.445 100 S N -1.293 114.421 115.700 0.023 0.000 2.663 100 S HA 0.295 4.766 4.470 0.002 0.000 0.243 100 S C 0.368 174.979 174.600 0.018 0.000 1.009 100 S CA -0.432 57.780 58.200 0.020 0.000 0.988 100 S CB 0.504 63.715 63.200 0.018 0.000 0.896 100 S HN 0.302 nan 8.310 nan 0.000 0.502 101 K N 0.410 120.822 120.400 0.020 0.000 2.618 101 K HA 0.081 4.402 4.320 0.002 0.000 0.205 101 K C 0.078 176.690 176.600 0.020 0.000 1.445 101 K CA 0.049 56.346 56.287 0.018 0.000 1.034 101 K CB 0.933 33.443 32.500 0.017 0.000 1.209 101 K HN 0.131 nan 8.250 nan 0.000 0.627 102 T N 3.285 117.852 114.554 0.022 0.000 2.834 102 T HA 0.134 4.485 4.350 0.002 0.000 0.298 102 T C -1.582 173.130 174.700 0.019 0.000 0.966 102 T CA -1.233 60.881 62.100 0.022 0.000 1.141 102 T CB 0.783 69.666 68.868 0.025 0.000 0.905 102 T HN -0.005 nan 8.240 nan 0.000 0.535 103 P HA 0.205 nan 4.420 nan 0.000 0.255 103 P C -0.179 177.128 177.300 0.013 0.000 1.248 103 P CA 0.050 63.158 63.100 0.013 0.000 0.807 103 P CB 0.205 31.910 31.700 0.009 0.000 1.150 104 L N 0.665 121.897 121.223 0.015 0.000 2.275 104 L HA 0.350 4.691 4.340 0.002 0.000 0.288 104 L C 0.814 177.710 176.870 0.044 0.000 1.046 104 L CA -1.019 53.836 54.840 0.025 0.000 0.805 104 L CB 1.293 43.362 42.059 0.017 0.000 1.193 104 L HN -0.166 nan 8.230 nan 0.000 0.426 105 K N 2.673 123.102 120.400 0.048 0.000 2.436 105 K HA 0.011 4.332 4.320 0.002 0.000 0.282 105 K C 0.421 177.065 176.600 0.073 0.000 1.044 105 K CA -0.030 56.286 56.287 0.047 0.000 1.028 105 K CB 0.599 33.118 32.500 0.032 0.000 0.919 105 K HN 0.585 nan 8.250 nan 0.000 0.474 106 S N 4.087 119.826 115.700 0.065 0.000 2.953 106 S HA -0.204 4.267 4.470 0.002 0.000 0.348 106 S C -0.521 174.147 174.600 0.114 0.000 1.215 106 S CA -0.094 58.160 58.200 0.090 0.000 1.019 106 S CB -0.075 63.162 63.200 0.062 0.000 0.726 106 S HN 0.471 nan 8.310 nan 0.000 0.503 107 Y N 7.308 127.632 120.300 0.039 0.000 2.425 107 Y HA 0.331 4.882 4.550 0.002 0.000 0.331 107 Y C -1.588 174.339 175.900 0.043 0.000 1.157 107 Y CA -1.830 56.300 58.100 0.049 0.000 1.372 107 Y CB 0.566 39.068 38.460 0.071 0.000 1.253 107 Y HN 0.540 nan 8.280 nan 0.000 0.536 108 P HA 0.013 nan 4.420 nan 0.000 0.267 108 P C -0.224 177.033 177.300 -0.071 0.000 1.209 108 P CA 0.385 63.349 63.100 -0.226 0.000 0.763 108 P CB 0.826 32.310 31.700 -0.359 0.000 0.816 109 L N 2.139 123.371 121.223 0.014 0.000 2.653 109 L HA 0.102 4.443 4.340 0.002 0.000 0.231 109 L C 1.247 178.117 176.870 0.000 0.000 1.153 109 L CA 0.273 55.161 54.840 0.080 0.000 0.933 109 L CB -0.424 41.696 42.059 0.103 0.000 1.175 109 L HN 0.396 nan 8.230 nan 0.000 0.473 110 D N 0.608 120.949 120.400 -0.099 0.000 2.469 110 D HA 0.068 4.709 4.640 0.002 0.000 0.213 110 D C 0.722 176.788 176.300 -0.389 0.000 1.135 110 D CA -0.192 53.709 54.000 -0.165 0.000 0.834 110 D CB 0.267 41.024 40.800 -0.071 0.000 1.009 110 D HN 0.385 nan 8.370 nan 0.000 0.507 111 I N -1.796 118.521 120.570 -0.422 0.000 2.713 111 I HA 0.340 4.511 4.170 0.002 0.000 0.300 111 I C 0.473 176.229 176.117 -0.601 0.000 1.009 111 I CA -0.506 60.506 61.300 -0.481 0.000 1.305 111 I CB 1.107 38.807 38.000 -0.499 0.000 1.430 111 I HN -0.219 nan 8.210 nan 0.000 0.546 112 H N 1.325 120.398 119.070 0.005 0.000 3.329 112 H HA 0.182 4.739 4.556 0.002 0.000 0.234 112 H C 0.149 175.608 175.328 0.220 0.000 0.957 112 H CA -0.252 55.910 56.048 0.191 0.000 1.066 112 H CB 0.111 29.939 29.762 0.110 0.000 1.435 112 H HN 0.653 nan 8.280 nan 0.000 0.513 113 N N 2.094 120.918 118.700 0.206 0.000 2.492 113 N HA -0.040 4.701 4.740 0.002 0.000 0.260 113 N C 1.428 177.079 175.510 0.235 0.000 1.215 113 N CA 0.165 53.320 53.050 0.176 0.000 0.923 113 N CB 1.794 40.336 38.487 0.090 0.000 1.092 113 N HN -0.154 nan 8.380 nan 0.000 0.448 114 V N 3.245 123.296 119.914 0.228 0.000 2.324 114 V HA -0.255 3.866 4.120 0.002 0.000 0.250 114 V C 2.405 178.603 176.094 0.172 0.000 1.060 114 V CA 1.615 64.051 62.300 0.227 0.000 1.042 114 V CB -0.457 31.467 31.823 0.168 0.000 0.650 114 V HN 0.679 nan 8.190 nan 0.000 0.450 115 Q N -0.497 119.369 119.800 0.111 0.000 2.124 115 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 115 Q C 2.062 178.100 176.000 0.065 0.000 0.977 115 Q CA 1.568 57.416 55.803 0.075 0.000 0.850 115 Q CB -0.556 28.212 28.738 0.050 0.000 0.901 115 Q HN 0.664 nan 8.270 nan 0.000 0.429 116 D N 0.014 120.437 120.400 0.038 0.000 2.087 116 D HA -0.162 4.479 4.640 0.002 0.000 0.192 116 D C 1.903 178.195 176.300 -0.013 0.000 0.993 116 D CA 1.075 55.051 54.000 -0.039 0.000 0.828 116 D CB -0.387 40.329 40.800 -0.139 0.000 0.968 116 D HN 0.354 nan 8.370 nan 0.000 0.448 117 H N 0.076 119.207 119.070 0.101 0.000 2.319 117 H HA -0.114 4.443 4.556 0.002 0.000 0.297 117 H C 2.310 177.735 175.328 0.161 0.000 1.097 117 H CA 0.678 56.839 56.048 0.189 0.000 1.285 117 H CB -0.405 29.482 29.762 0.207 0.000 1.368 117 H HN 0.073 nan 8.280 nan 0.000 0.495 118 L N 1.409 122.767 121.223 0.225 0.000 2.013 118 L HA -0.197 4.144 4.340 0.002 0.000 0.212 118 L C 2.419 179.356 176.870 0.113 0.000 1.073 118 L CA 1.718 56.636 54.840 0.130 0.000 0.753 118 L CB -0.499 41.611 42.059 0.084 0.000 0.890 118 L HN 0.140 nan 8.230 nan 0.000 0.432 119 K N -1.087 119.369 120.400 0.093 0.000 2.002 119 K HA -0.221 4.100 4.320 0.002 0.000 0.209 119 K C 2.070 178.726 176.600 0.094 0.000 1.048 119 K CA 1.449 57.779 56.287 0.072 0.000 0.930 119 K CB -0.184 32.339 32.500 0.038 0.000 0.714 119 K HN 0.127 nan 8.250 nan 0.000 0.438 120 E N 1.235 121.495 120.200 0.099 0.000 2.097 120 E HA -0.150 4.202 4.350 0.002 0.000 0.196 120 E C 1.862 178.638 176.600 0.292 0.000 1.000 120 E CA 1.145 57.619 56.400 0.124 0.000 0.804 120 E CB -0.144 29.554 29.700 -0.003 0.000 0.740 120 E HN 0.191 nan 8.360 nan 0.000 0.454 121 L N -0.598 120.829 121.223 0.340 0.000 2.027 121 L HA -0.121 4.220 4.340 0.002 0.000 0.206 121 L C 2.449 179.476 176.870 0.263 0.000 1.074 121 L CA 1.000 56.036 54.840 0.327 0.000 0.745 121 L CB -0.589 41.585 42.059 0.191 0.000 0.898 121 L HN 0.175 nan 8.230 nan 0.000 0.433 122 A N 0.107 123.016 122.820 0.148 0.000 1.917 122 A HA -0.282 4.040 4.320 0.002 0.000 0.219 122 A C 1.913 179.589 177.584 0.153 0.000 1.182 122 A CA 2.265 54.373 52.037 0.119 0.000 0.633 122 A CB -0.614 18.437 19.000 0.084 0.000 0.819 122 A HN 0.380 nan 8.150 nan 0.000 0.448 123 D N -0.591 119.893 120.400 0.139 0.000 2.078 123 D HA -0.135 4.506 4.640 0.002 0.000 0.193 123 D C 2.212 178.585 176.300 0.121 0.000 0.990 123 D CA 1.451 55.517 54.000 0.110 0.000 0.827 123 D CB -0.418 40.434 40.800 0.087 0.000 0.975 123 D HN 0.465 nan 8.370 nan 0.000 0.451 124 R N -0.631 119.964 120.500 0.159 0.000 2.120 124 R HA -0.142 4.199 4.340 0.002 0.000 0.234 124 R C 2.354 178.691 176.300 0.062 0.000 1.123 124 R CA 0.815 56.984 56.100 0.115 0.000 0.975 124 R CB -0.310 30.080 30.300 0.150 0.000 0.866 124 R HN 0.296 nan 8.270 nan 0.000 0.446 125 Y N 0.407 120.707 120.300 -0.001 0.000 2.263 125 Y HA -0.102 4.449 4.550 0.001 0.000 0.292 125 Y C 2.481 178.349 175.900 -0.054 0.000 1.130 125 Y CA 1.120 59.193 58.100 -0.044 0.000 1.179 125 Y CB -0.353 38.096 38.460 -0.019 0.000 0.998 125 Y HN 0.084 nan 8.280 nan 0.000 0.532 126 A N 0.195 123.094 122.820 0.131 0.000 1.877 126 A HA -0.181 4.140 4.320 0.002 0.000 0.216 126 A C 2.264 179.855 177.584 0.011 0.000 1.186 126 A CA 1.765 53.839 52.037 0.062 0.000 0.620 126 A CB -1.045 17.994 19.000 0.065 0.000 0.822 126 A HN 0.450 nan 8.150 nan 0.000 0.443 127 I N -0.370 120.203 120.570 0.006 0.000 2.069 127 I HA -0.275 3.896 4.170 0.002 0.000 0.237 127 I C 2.407 178.493 176.117 -0.051 0.000 1.053 127 I CA 1.732 63.022 61.300 -0.016 0.000 1.311 127 I CB -0.529 37.464 38.000 -0.012 0.000 1.030 127 I HN 0.180 nan 8.210 nan 0.000 0.398 128 V N 1.039 120.887 119.914 -0.109 0.000 2.332 128 V HA -0.314 3.807 4.120 0.002 0.000 0.248 128 V C 2.677 178.676 176.094 -0.158 0.000 1.055 128 V CA 1.990 64.182 62.300 -0.181 0.000 1.038 128 V CB -1.191 30.395 31.823 -0.396 0.000 0.651 128 V HN 0.526 nan 8.190 nan 0.000 0.450 129 A N 0.771 123.508 122.820 -0.139 0.000 1.851 129 A HA -0.251 4.070 4.320 0.002 0.000 0.216 129 A C 2.104 179.651 177.584 -0.062 0.000 1.195 129 A CA 2.197 54.172 52.037 -0.103 0.000 0.622 129 A CB -0.766 18.202 19.000 -0.054 0.000 0.831 129 A HN 0.597 nan 8.150 nan 0.000 0.444 130 N N 0.226 118.902 118.700 -0.040 0.000 2.120 130 N HA -0.164 4.577 4.740 0.002 0.000 0.188 130 N C 1.526 177.022 175.510 -0.023 0.000 1.024 130 N CA 1.574 54.607 53.050 -0.027 0.000 0.852 130 N CB -0.555 37.923 38.487 -0.015 0.000 1.003 130 N HN 0.601 nan 8.380 nan 0.000 0.424 131 D N 1.077 121.464 120.400 -0.021 0.000 2.087 131 D HA -0.111 4.530 4.640 0.002 0.000 0.192 131 D C 1.935 178.237 176.300 0.003 0.000 0.993 131 D CA 0.665 54.660 54.000 -0.007 0.000 0.828 131 D CB -0.405 40.394 40.800 -0.001 0.000 0.968 131 D HN 0.001 nan 8.370 nan 0.000 0.448 132 V N 0.709 120.633 119.914 0.017 0.000 2.469 132 V HA -0.191 3.930 4.120 0.002 0.000 0.251 132 V C 2.631 178.723 176.094 -0.005 0.000 1.064 132 V CA 2.253 64.576 62.300 0.038 0.000 1.066 132 V CB -0.486 31.409 31.823 0.120 0.000 0.667 132 V HN 0.191 nan 8.190 nan 0.000 0.461 133 R N -0.630 119.856 120.500 -0.023 0.000 2.148 133 R HA -0.167 4.174 4.340 0.002 0.000 0.227 133 R C 2.266 178.548 176.300 -0.029 0.000 1.103 133 R CA 1.595 57.673 56.100 -0.037 0.000 0.983 133 R CB -0.114 30.159 30.300 -0.045 0.000 0.874 133 R HN 0.359 nan 8.270 nan 0.000 0.451 134 K N 0.058 120.446 120.400 -0.021 0.000 2.076 134 K HA 0.107 4.428 4.320 0.002 0.000 0.204 134 K C 1.754 178.344 176.600 -0.017 0.000 1.051 134 K CA 1.296 57.572 56.287 -0.018 0.000 0.949 134 K CB -0.212 32.280 32.500 -0.013 0.000 0.726 134 K HN 0.233 nan 8.250 nan 0.000 0.443 135 A N 0.807 123.619 122.820 -0.013 0.000 2.084 135 A HA -0.170 4.151 4.320 0.002 0.000 0.221 135 A C 2.024 179.594 177.584 -0.023 0.000 1.161 135 A CA 1.358 53.387 52.037 -0.015 0.000 0.653 135 A CB -0.818 18.177 19.000 -0.009 0.000 0.802 135 A HN 0.272 nan 8.150 nan 0.000 0.457 136 I N -0.496 120.058 120.570 -0.027 0.000 2.099 136 I HA -0.237 3.934 4.170 0.002 0.000 0.239 136 I C 2.679 178.780 176.117 -0.027 0.000 1.066 136 I CA 1.446 62.727 61.300 -0.032 0.000 1.324 136 I CB -0.758 37.220 38.000 -0.036 0.000 1.037 136 I HN 0.399 nan 8.210 nan 0.000 0.401 137 G N -0.353 108.433 108.800 -0.025 0.000 2.509 137 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 137 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 137 G C 1.527 176.416 174.900 -0.019 0.000 1.124 137 G CA 0.384 45.471 45.100 -0.022 0.000 0.776 137 G HN 0.458 nan 8.290 nan 0.000 0.547 138 E N 0.174 120.363 120.200 -0.019 0.000 2.299 138 E HA 0.274 4.625 4.350 0.002 0.000 0.193 138 E C 1.339 177.928 176.600 -0.018 0.000 0.998 138 E CA -0.039 56.351 56.400 -0.016 0.000 0.851 138 E CB 0.020 29.712 29.700 -0.014 0.000 0.795 138 E HN 0.291 nan 8.360 nan 0.000 0.492 139 A N 1.355 124.162 122.820 -0.022 0.000 2.396 139 A HA 0.106 4.427 4.320 0.002 0.000 0.279 139 A C 0.535 178.106 177.584 -0.022 0.000 1.165 139 A CA -0.234 51.789 52.037 -0.024 0.000 0.824 139 A CB 0.353 19.336 19.000 -0.030 0.000 1.100 139 A HN 0.165 nan 8.150 nan 0.000 0.516 140 K N 1.554 121.943 120.400 -0.020 0.000 2.167 140 K HA -0.053 4.268 4.320 0.002 0.000 0.203 140 K C 0.168 176.756 176.600 -0.019 0.000 1.052 140 K CA 0.778 57.054 56.287 -0.018 0.000 0.956 140 K CB 0.027 32.518 32.500 -0.015 0.000 0.735 140 K HN 0.753 nan 8.250 nan 0.000 0.451 141 D N 1.796 122.183 120.400 -0.022 0.000 2.346 141 D HA -0.038 4.603 4.640 0.002 0.000 0.260 141 D C 0.383 176.669 176.300 -0.024 0.000 1.252 141 D CA 0.061 54.047 54.000 -0.023 0.000 0.895 141 D CB 0.594 41.378 40.800 -0.026 0.000 1.097 141 D HN -0.004 nan 8.370 nan 0.000 0.489 142 D N 3.400 123.787 120.400 -0.022 0.000 2.177 142 D HA -0.215 4.426 4.640 0.002 0.000 0.189 142 D C 1.099 177.384 176.300 -0.024 0.000 1.002 142 D CA 1.263 55.250 54.000 -0.022 0.000 0.845 142 D CB 0.026 40.815 40.800 -0.019 0.000 0.960 142 D HN 0.564 nan 8.370 nan 0.000 0.447 143 D N 0.019 120.405 120.400 -0.024 0.000 2.133 143 D HA -0.133 4.508 4.640 0.002 0.000 0.192 143 D C 2.069 178.351 176.300 -0.030 0.000 1.001 143 D CA 1.521 55.505 54.000 -0.025 0.000 0.844 143 D CB -0.735 40.050 40.800 -0.026 0.000 0.944 143 D HN 0.197 nan 8.370 nan 0.000 0.447 144 T N 0.407 114.941 114.554 -0.033 0.000 2.833 144 T HA -0.099 4.252 4.350 0.002 0.000 0.269 144 T C 1.935 176.610 174.700 -0.042 0.000 1.054 144 T CA 1.364 63.439 62.100 -0.040 0.000 1.135 144 T CB -0.230 68.614 68.868 -0.040 0.000 0.869 144 T HN 0.236 nan 8.240 nan 0.000 0.466 145 A N 1.411 124.210 122.820 -0.036 0.000 1.930 145 A HA -0.097 4.224 4.320 0.002 0.000 0.217 145 A C 2.075 179.637 177.584 -0.037 0.000 1.175 145 A CA 1.877 53.893 52.037 -0.036 0.000 0.627 145 A CB -0.723 18.259 19.000 -0.030 0.000 0.815 145 A HN 0.505 nan 8.150 nan 0.000 0.443 146 D N -0.105 120.276 120.400 -0.032 0.000 2.097 146 D HA -0.127 4.514 4.640 0.002 0.000 0.195 146 D C 1.738 178.021 176.300 -0.028 0.000 0.989 146 D CA 1.421 55.405 54.000 -0.027 0.000 0.827 146 D CB -0.203 40.585 40.800 -0.020 0.000 0.966 146 D HN 0.466 nan 8.370 nan 0.000 0.456 147 I N 0.066 120.617 120.570 -0.031 0.000 2.208 147 I HA -0.265 3.906 4.170 0.002 0.000 0.245 147 I C 2.264 178.343 176.117 -0.062 0.000 1.097 147 I CA 0.811 62.092 61.300 -0.031 0.000 1.363 147 I CB -0.236 37.737 38.000 -0.045 0.000 1.051 147 I HN 0.160 nan 8.210 nan 0.000 0.413 148 L N -0.225 120.952 121.223 -0.077 0.000 2.141 148 L HA -0.163 4.178 4.340 0.002 0.000 0.209 148 L C 2.592 179.407 176.870 -0.092 0.000 1.094 148 L CA 1.279 56.062 54.840 -0.094 0.000 0.763 148 L CB -0.886 41.131 42.059 -0.071 0.000 0.908 148 L HN 0.246 nan 8.230 nan 0.000 0.437 149 T N 0.055 114.566 114.554 -0.072 0.000 2.708 149 T HA -0.180 4.171 4.350 0.002 0.000 0.266 149 T C 2.083 176.728 174.700 -0.092 0.000 1.037 149 T CA 1.374 63.431 62.100 -0.071 0.000 1.146 149 T CB -0.282 68.555 68.868 -0.050 0.000 0.865 149 T HN 0.437 nan 8.240 nan 0.000 0.435 150 A N 1.669 124.449 122.820 -0.067 0.000 1.865 150 A HA 0.038 4.360 4.320 0.002 0.000 0.217 150 A C 2.671 180.120 177.584 -0.225 0.000 1.191 150 A CA 2.128 54.144 52.037 -0.036 0.000 0.623 150 A CB -1.267 17.784 19.000 0.085 0.000 0.826 150 A HN 0.524 nan 8.150 nan 0.000 0.444 151 A N -0.966 121.592 122.820 -0.436 0.000 1.902 151 A HA -0.107 4.214 4.320 0.002 0.000 0.217 151 A C 2.503 179.838 177.584 -0.414 0.000 1.181 151 A CA 2.276 53.788 52.037 -0.876 0.000 0.623 151 A CB -0.982 17.734 19.000 -0.473 0.000 0.818 151 A HN 0.632 nan 8.150 nan 0.000 0.443 152 S N -0.747 114.820 115.700 -0.222 0.000 2.368 152 S HA -0.215 4.256 4.470 0.002 0.000 0.225 152 S C 2.190 176.664 174.600 -0.209 0.000 1.030 152 S CA 1.670 59.772 58.200 -0.164 0.000 0.999 152 S CB -0.352 62.784 63.200 -0.106 0.000 0.844 152 S HN 0.575 nan 8.310 nan 0.000 0.459 153 R N 0.690 121.073 120.500 -0.195 0.000 2.117 153 R HA -0.097 4.244 4.340 0.002 0.000 0.243 153 R C 1.740 177.880 176.300 -0.267 0.000 1.143 153 R CA 2.059 58.052 56.100 -0.179 0.000 0.968 153 R CB -0.377 29.853 30.300 -0.118 0.000 0.863 153 R HN 0.375 nan 8.270 nan 0.000 0.444 154 D N -0.416 119.761 120.400 -0.372 0.000 2.149 154 D HA -0.075 4.566 4.640 0.002 0.000 0.201 154 D C 1.777 177.417 176.300 -1.100 0.000 0.972 154 D CA 0.853 54.436 54.000 -0.694 0.000 0.835 154 D CB 0.018 40.487 40.800 -0.552 0.000 0.966 154 D HN 0.174 nan 8.370 nan 0.000 0.476 155 L N 0.719 121.540 121.223 -0.670 0.000 2.093 155 L HA -0.147 4.194 4.340 0.002 0.000 0.208 155 L C 1.770 178.482 176.870 -0.263 0.000 1.085 155 L CA 1.150 55.713 54.840 -0.461 0.000 0.755 155 L CB -0.109 41.772 42.059 -0.298 0.000 0.904 155 L HN -0.109 nan 8.230 nan 0.000 0.435 156 D N -0.553 119.711 120.400 -0.228 0.000 2.178 156 D HA -0.190 4.451 4.640 0.002 0.000 0.202 156 D C 2.108 178.359 176.300 -0.082 0.000 0.974 156 D CA 0.893 54.820 54.000 -0.122 0.000 0.841 156 D CB 0.006 40.731 40.800 -0.125 0.000 0.953 156 D HN 0.232 nan 8.370 nan 0.000 0.478 157 K N -0.227 120.064 120.400 -0.181 0.000 2.025 157 K HA -0.117 4.204 4.320 0.002 0.000 0.207 157 K C 1.838 178.396 176.600 -0.070 0.000 1.049 157 K CA 0.833 57.059 56.287 -0.102 0.000 0.933 157 K CB -0.083 32.295 32.500 -0.203 0.000 0.714 157 K HN -0.046 nan 8.250 nan 0.000 0.438 158 F N 1.428 121.179 119.950 -0.331 0.000 2.134 158 F HA -0.155 4.373 4.527 0.002 0.000 0.299 158 F C 2.229 177.826 175.800 -0.339 0.000 1.097 158 F CA 0.517 58.141 58.000 -0.627 0.000 1.264 158 F CB -1.272 37.157 39.000 -0.951 0.000 1.001 158 F HN 0.079 nan 8.300 nan 0.000 0.479 159 L N -0.262 120.997 121.223 0.061 0.000 2.012 159 L HA -0.225 4.116 4.340 0.002 0.000 0.210 159 L C 2.314 179.276 176.870 0.153 0.000 1.073 159 L CA 1.846 56.736 54.840 0.084 0.000 0.748 159 L CB -1.221 40.903 42.059 0.108 0.000 0.891 159 L HN 0.318 nan 8.230 nan 0.000 0.431 160 W N 0.125 121.416 121.300 -0.016 0.000 2.333 160 W HA -0.269 4.392 4.660 0.002 0.000 0.316 160 W C 2.319 178.949 176.519 0.186 0.000 1.215 160 W CA 2.000 59.364 57.345 0.031 0.000 1.278 160 W CB -1.067 28.361 29.460 -0.052 0.000 1.154 160 W HN 0.213 nan 8.180 nan 0.000 0.486 161 F N 0.256 120.084 119.950 -0.203 0.000 2.126 161 F HA -0.291 4.237 4.527 0.002 0.000 0.299 161 F C 2.398 178.103 175.800 -0.158 0.000 1.096 161 F CA 1.420 59.212 58.000 -0.348 0.000 1.255 161 F CB -0.545 38.437 39.000 -0.031 0.000 0.997 161 F HN -0.140 nan 8.300 nan 0.000 0.479 162 I N 0.124 120.780 120.570 0.144 0.000 2.142 162 I HA -0.292 3.879 4.170 0.002 0.000 0.240 162 I C 2.243 178.380 176.117 0.034 0.000 1.078 162 I CA 1.490 62.817 61.300 0.046 0.000 1.343 162 I CB -0.581 37.385 38.000 -0.056 0.000 1.046 162 I HN 0.147 nan 8.210 nan 0.000 0.405 163 E N 0.568 120.807 120.200 0.064 0.000 2.085 163 E HA -0.190 4.161 4.350 0.002 0.000 0.194 163 E C 2.239 178.880 176.600 0.068 0.000 0.994 163 E CA 1.542 57.992 56.400 0.082 0.000 0.801 163 E CB -0.078 29.701 29.700 0.132 0.000 0.743 163 E HN 0.360 nan 8.360 nan 0.000 0.453 164 S N 0.846 116.571 115.700 0.042 0.000 2.507 164 S HA -0.039 4.432 4.470 0.002 0.000 0.235 164 S C 1.332 175.918 174.600 -0.024 0.000 0.988 164 S CA 0.429 58.634 58.200 0.009 0.000 0.944 164 S CB -0.043 63.093 63.200 -0.108 0.000 0.762 164 S HN 0.250 nan 8.310 nan 0.000 0.526 165 N N 0.765 119.445 118.700 -0.033 0.000 2.353 165 N HA 0.209 4.950 4.740 0.002 0.000 0.185 165 N C -0.009 175.498 175.510 -0.005 0.000 1.098 165 N CA 0.164 53.189 53.050 -0.041 0.000 0.872 165 N CB 0.291 38.739 38.487 -0.066 0.000 0.970 165 N HN 0.396 nan 8.380 nan 0.000 0.467 166 I N 2.098 122.678 120.570 0.016 0.000 2.471 166 I HA 0.018 4.189 4.170 0.002 0.000 0.286 166 I C 0.913 177.046 176.117 0.027 0.000 1.079 166 I CA -0.124 61.193 61.300 0.028 0.000 1.398 166 I CB 0.686 38.709 38.000 0.039 0.000 1.403 166 I HN -0.090 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.215 120.200 0.025 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.414 56.400 0.023 0.000 0.976 167 E CB 0.000 29.713 29.700 0.021 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440