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 3ak8_1_C DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS 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 0.016 0.000 1.280 13 N CA 0.000 53.059 53.050 0.015 0.000 0.885 13 N CB 0.000 38.498 38.487 0.018 0.000 1.341 14 L N 1.390 122.624 121.223 0.018 0.000 2.379 14 L HA 0.521 4.861 4.340 0.000 0.000 0.269 14 L C 0.242 177.130 176.870 0.030 0.000 1.084 14 L CA -0.685 54.164 54.840 0.015 0.000 0.802 14 L CB 0.756 42.819 42.059 0.006 0.000 1.175 14 L HN 0.297 nan 8.230 nan 0.000 0.448 15 L N 1.606 122.844 121.223 0.024 0.000 2.395 15 L HA 0.204 4.544 4.340 0.000 0.000 0.269 15 L C -0.333 176.569 176.870 0.054 0.000 1.133 15 L CA -0.381 54.486 54.840 0.046 0.000 0.812 15 L CB 0.387 42.463 42.059 0.028 0.000 1.125 15 L HN 0.413 nan 8.230 nan 0.000 0.452 16 Y N 2.145 122.442 120.300 -0.005 0.000 2.620 16 Y HA 0.191 4.741 4.550 -0.000 0.000 0.330 16 Y C 0.308 176.204 175.900 -0.007 0.000 1.186 16 Y CA 0.541 58.638 58.100 -0.006 0.000 1.467 16 Y CB 0.759 39.216 38.460 -0.005 0.000 1.262 16 Y HN 0.571 nan 8.280 nan 0.000 0.550 17 T N 5.614 119.550 114.554 -1.031 0.000 2.889 17 T HA 0.345 4.695 4.350 0.000 0.000 0.315 17 T C 0.410 174.551 174.700 -0.932 0.000 1.291 17 T CA -0.834 60.771 62.100 -0.825 0.000 1.028 17 T CB 1.273 69.938 68.868 -0.337 0.000 1.235 17 T HN 0.799 nan 8.240 nan 0.000 0.491 18 R N 1.433 121.622 120.500 -0.519 0.000 2.280 18 R HA 0.093 4.433 4.340 0.000 0.000 0.207 18 R C 0.945 177.147 176.300 -0.164 0.000 1.043 18 R CA 0.024 55.979 56.100 -0.242 0.000 1.006 18 R CB -0.071 30.184 30.300 -0.075 0.000 0.885 18 R HN 0.458 nan 8.270 nan 0.000 0.467 19 N N 2.465 121.058 118.700 -0.178 0.000 2.411 19 N HA -0.103 4.637 4.740 0.000 0.000 0.261 19 N C -0.332 175.113 175.510 -0.109 0.000 1.248 19 N CA 0.498 53.476 53.050 -0.120 0.000 0.885 19 N CB 0.831 39.248 38.487 -0.117 0.000 1.062 19 N HN 0.155 nan 8.380 nan 0.000 0.471 20 D N 2.531 122.888 120.400 -0.072 0.000 2.427 20 D HA 0.030 4.670 4.640 0.000 0.000 0.224 20 D C 0.086 176.360 176.300 -0.043 0.000 1.157 20 D CA -0.373 53.596 54.000 -0.052 0.000 0.828 20 D CB -0.363 40.417 40.800 -0.032 0.000 0.974 20 D HN 0.083 nan 8.370 nan 0.000 0.498 21 V N 1.840 121.724 119.914 -0.050 0.000 2.694 21 V HA 0.010 4.130 4.120 0.000 0.000 0.306 21 V C 1.292 177.365 176.094 -0.034 0.000 1.054 21 V CA -0.034 62.241 62.300 -0.042 0.000 1.161 21 V CB 0.424 32.218 31.823 -0.049 0.000 0.916 21 V HN 0.505 nan 8.190 nan 0.000 0.490 22 S N 3.333 119.018 115.700 -0.025 0.000 2.566 22 S HA -0.008 4.462 4.470 0.000 0.000 0.280 22 S C 1.155 175.745 174.600 -0.016 0.000 1.343 22 S CA 0.465 58.655 58.200 -0.017 0.000 1.036 22 S CB 0.570 63.763 63.200 -0.011 0.000 0.866 22 S HN 0.887 nan 8.310 nan 0.000 0.526 23 E N 2.158 122.352 120.200 -0.009 0.000 2.070 23 E HA -0.185 4.165 4.350 0.000 0.000 0.197 23 E C 1.920 178.516 176.600 -0.006 0.000 1.004 23 E CA 1.668 58.064 56.400 -0.006 0.000 0.805 23 E CB -0.438 29.264 29.700 0.003 0.000 0.744 23 E HN 0.794 nan 8.360 nan 0.000 0.451 24 S N 0.772 116.470 115.700 -0.004 0.000 2.359 24 S HA -0.177 4.293 4.470 0.000 0.000 0.224 24 S C 1.510 176.107 174.600 -0.005 0.000 1.035 24 S CA 1.539 59.737 58.200 -0.002 0.000 1.018 24 S CB -0.331 62.868 63.200 -0.001 0.000 0.876 24 S HN 0.347 nan 8.310 nan 0.000 0.448 25 D N 0.784 121.178 120.400 -0.009 0.000 2.144 25 D HA -0.006 4.634 4.640 0.000 0.000 0.200 25 D C 1.974 178.264 176.300 -0.017 0.000 0.978 25 D CA 0.874 54.866 54.000 -0.012 0.000 0.833 25 D CB -0.149 40.641 40.800 -0.018 0.000 0.961 25 D HN 0.354 nan 8.370 nan 0.000 0.470 26 K N 0.639 121.026 120.400 -0.021 0.000 2.026 26 K HA -0.112 4.208 4.320 0.000 0.000 0.208 26 K C 2.061 178.652 176.600 -0.016 0.000 1.048 26 K CA 1.080 57.352 56.287 -0.025 0.000 0.929 26 K CB 0.041 32.523 32.500 -0.030 0.000 0.713 26 K HN 0.073 nan 8.250 nan 0.000 0.439 27 K N 0.380 120.775 120.400 -0.008 0.000 2.097 27 K HA -0.077 4.243 4.320 0.000 0.000 0.205 27 K C 2.225 178.827 176.600 0.004 0.000 1.050 27 K CA 1.181 57.467 56.287 -0.001 0.000 0.938 27 K CB -0.115 32.386 32.500 0.002 0.000 0.718 27 K HN 0.124 nan 8.250 nan 0.000 0.442 28 A N 1.029 123.852 122.820 0.005 0.000 1.898 28 A HA -0.132 4.188 4.320 0.000 0.000 0.216 28 A C 2.202 179.799 177.584 0.021 0.000 1.181 28 A CA 1.890 53.934 52.037 0.012 0.000 0.620 28 A CB -0.869 18.138 19.000 0.011 0.000 0.819 28 A HN 0.230 nan 8.150 nan 0.000 0.442 29 T N -0.334 114.226 114.554 0.009 0.000 2.777 29 T HA -0.087 4.263 4.350 0.000 0.000 0.266 29 T C 1.876 176.585 174.700 0.015 0.000 1.040 29 T CA 1.399 63.504 62.100 0.008 0.000 1.141 29 T CB -0.403 68.445 68.868 -0.032 0.000 0.868 29 T HN 0.141 nan 8.240 nan 0.000 0.444 30 V N 1.939 121.855 119.914 0.003 0.000 2.332 30 V HA -0.176 3.944 4.120 0.000 0.000 0.248 30 V C 2.695 178.805 176.094 0.027 0.000 1.055 30 V CA 1.610 63.915 62.300 0.007 0.000 1.038 30 V CB -0.516 31.306 31.823 -0.002 0.000 0.651 30 V HN 0.448 nan 8.190 nan 0.000 0.450 31 E N 0.069 120.287 120.200 0.029 0.000 2.077 31 E HA -0.157 4.193 4.350 0.000 0.000 0.193 31 E C 2.242 178.874 176.600 0.054 0.000 0.989 31 E CA 1.151 57.571 56.400 0.033 0.000 0.800 31 E CB -0.363 29.352 29.700 0.024 0.000 0.746 31 E HN 0.532 nan 8.360 nan 0.000 0.452 32 L N 0.395 121.669 121.223 0.085 0.000 2.083 32 L HA -0.167 4.173 4.340 0.000 0.000 0.209 32 L C 2.644 179.642 176.870 0.213 0.000 1.083 32 L CA 0.816 55.739 54.840 0.139 0.000 0.752 32 L CB -0.459 41.744 42.059 0.240 0.000 0.899 32 L HN 0.089 nan 8.230 nan 0.000 0.433 33 L N -0.433 120.920 121.223 0.217 0.000 2.056 33 L HA -0.169 4.171 4.340 0.000 0.000 0.207 33 L C 2.369 179.299 176.870 0.100 0.000 1.078 33 L CA 0.937 55.903 54.840 0.209 0.000 0.749 33 L CB -0.471 41.629 42.059 0.068 0.000 0.901 33 L HN 0.317 nan 8.230 nan 0.000 0.433 34 N N 0.019 118.755 118.700 0.060 0.000 2.244 34 N HA -0.120 4.620 4.740 0.000 0.000 0.183 34 N C 1.903 177.433 175.510 0.034 0.000 1.016 34 N CA 0.941 54.013 53.050 0.037 0.000 0.866 34 N CB -0.067 38.436 38.487 0.027 0.000 0.980 34 N HN 0.264 nan 8.380 nan 0.000 0.430 35 R N 0.482 121.000 120.500 0.030 0.000 2.081 35 R HA -0.035 4.305 4.340 0.000 0.000 0.235 35 R C 1.944 178.255 176.300 0.019 0.000 1.131 35 R CA 0.975 57.083 56.100 0.015 0.000 0.960 35 R CB 0.008 30.304 30.300 -0.007 0.000 0.856 35 R HN 0.267 nan 8.270 nan 0.000 0.436 36 Q N 0.114 119.914 119.800 0.000 0.000 2.079 36 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 36 Q C 2.327 178.363 176.000 0.061 0.000 0.974 36 Q CA 1.137 56.940 55.803 0.000 0.000 0.840 36 Q CB -0.367 28.269 28.738 -0.169 0.000 0.898 36 Q HN 0.193 nan 8.270 nan 0.000 0.430 37 V N 1.448 121.372 119.914 0.016 0.000 2.332 37 V HA -0.266 3.854 4.120 0.000 0.000 0.248 37 V C 2.359 178.509 176.094 0.093 0.000 1.055 37 V CA 1.547 63.869 62.300 0.036 0.000 1.038 37 V CB -0.592 31.243 31.823 0.020 0.000 0.651 37 V HN 0.245 nan 8.190 nan 0.000 0.450 38 I N 0.466 121.080 120.570 0.073 0.000 2.142 38 I HA -0.332 3.838 4.170 0.000 0.000 0.240 38 I C 2.788 178.952 176.117 0.079 0.000 1.078 38 I CA 2.194 63.533 61.300 0.065 0.000 1.343 38 I CB -0.436 37.589 38.000 0.042 0.000 1.046 38 I HN 0.497 nan 8.210 nan 0.000 0.405 39 Q N -0.156 119.704 119.800 0.099 0.000 2.245 39 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 39 Q C 2.026 178.057 176.000 0.052 0.000 0.955 39 Q CA 1.268 57.106 55.803 0.058 0.000 0.870 39 Q CB -0.427 28.325 28.738 0.023 0.000 0.945 39 Q HN 0.326 nan 8.270 nan 0.000 0.461 40 F N 1.433 121.348 119.950 -0.059 0.000 2.206 40 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 40 F C 2.013 177.785 175.800 -0.045 0.000 1.090 40 F CA 0.630 58.595 58.000 -0.059 0.000 1.323 40 F CB -0.087 38.903 39.000 -0.017 0.000 1.028 40 F HN 0.009 nan 8.300 nan 0.000 0.492 41 I N -0.437 120.224 120.570 0.152 0.000 2.202 41 I HA -0.279 3.891 4.170 0.000 0.000 0.242 41 I C 2.239 178.368 176.117 0.019 0.000 1.091 41 I CA 1.596 62.942 61.300 0.076 0.000 1.368 41 I CB -0.451 37.589 38.000 0.066 0.000 1.058 41 I HN 0.017 nan 8.210 nan 0.000 0.410 42 D N 1.049 121.456 120.400 0.010 0.000 2.123 42 D HA -0.213 4.427 4.640 0.000 0.000 0.196 42 D C 2.036 178.296 176.300 -0.066 0.000 0.992 42 D CA 1.262 55.253 54.000 -0.015 0.000 0.833 42 D CB -0.077 40.721 40.800 -0.004 0.000 0.954 42 D HN 0.105 nan 8.370 nan 0.000 0.455 43 L N 0.177 121.323 121.223 -0.128 0.000 2.131 43 L HA -0.105 4.235 4.340 0.000 0.000 0.210 43 L C 2.300 179.056 176.870 -0.189 0.000 1.092 43 L CA 1.433 56.133 54.840 -0.234 0.000 0.759 43 L CB -0.555 41.221 42.059 -0.471 0.000 0.903 43 L HN -0.072 nan 8.230 nan 0.000 0.435 44 S N -0.638 114.988 115.700 -0.123 0.000 2.382 44 S HA -0.146 4.324 4.470 0.000 0.000 0.228 44 S C 1.895 176.421 174.600 -0.123 0.000 1.027 44 S CA 1.541 59.687 58.200 -0.089 0.000 0.991 44 S CB -0.375 62.810 63.200 -0.025 0.000 0.823 44 S HN 0.433 nan 8.310 nan 0.000 0.469 45 L N 0.607 121.772 121.223 -0.098 0.000 2.072 45 L HA -0.011 4.329 4.340 0.000 0.000 0.205 45 L C 2.207 178.962 176.870 -0.192 0.000 1.079 45 L CA 0.990 55.765 54.840 -0.107 0.000 0.752 45 L CB -0.512 41.529 42.059 -0.030 0.000 0.906 45 L HN 0.271 nan 8.230 nan 0.000 0.436 46 I N -0.405 120.051 120.570 -0.190 0.000 2.286 46 I HA -0.272 3.898 4.170 0.000 0.000 0.248 46 I C 2.509 178.387 176.117 -0.397 0.000 1.115 46 I CA 1.382 62.489 61.300 -0.321 0.000 1.392 46 I CB -0.331 37.546 38.000 -0.206 0.000 1.065 46 I HN 0.243 nan 8.210 nan 0.000 0.418 47 T N 0.532 114.945 114.554 -0.235 0.000 2.684 47 T HA -0.180 4.170 4.350 0.000 0.000 0.267 47 T C 1.993 176.457 174.700 -0.393 0.000 1.036 47 T CA 1.186 63.174 62.100 -0.186 0.000 1.148 47 T CB -0.073 68.765 68.868 -0.050 0.000 0.863 47 T HN 0.166 nan 8.240 nan 0.000 0.436 48 K N 0.762 120.836 120.400 -0.543 0.000 2.103 48 K HA 0.002 4.322 4.320 0.000 0.000 0.204 48 K C 2.447 178.355 176.600 -1.153 0.000 1.052 48 K CA 0.938 56.640 56.287 -0.974 0.000 0.945 48 K CB -0.430 31.426 32.500 -1.073 0.000 0.722 48 K HN 0.279 nan 8.250 nan 0.000 0.443 49 Q N 1.110 120.494 119.800 -0.695 0.000 2.077 49 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 49 Q C 1.827 177.707 176.000 -0.200 0.000 0.989 49 Q CA 2.319 57.955 55.803 -0.278 0.000 0.853 49 Q CB -0.380 28.240 28.738 -0.197 0.000 0.907 49 Q HN 0.266 nan 8.270 nan 0.000 0.418 50 A N -0.637 121.965 122.820 -0.364 0.000 1.873 50 A HA -0.210 4.110 4.320 0.000 0.000 0.215 50 A C 2.013 179.402 177.584 -0.325 0.000 1.186 50 A CA 1.817 53.663 52.037 -0.319 0.000 0.616 50 A CB -1.163 17.735 19.000 -0.170 0.000 0.823 50 A HN 0.787 nan 8.150 nan 0.000 0.442 51 H N -2.365 116.475 119.070 -0.383 0.000 2.387 51 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 51 H C 1.728 177.076 175.328 0.034 0.000 1.090 51 H CA 1.960 57.833 56.048 -0.292 0.000 1.332 51 H CB -0.193 29.254 29.762 -0.525 0.000 1.386 51 H HN 0.593 nan 8.280 nan 0.000 0.516 52 W N 0.708 122.011 121.300 0.006 0.000 2.418 52 W HA 0.050 4.710 4.660 0.000 0.000 0.292 52 W C 0.977 177.516 176.519 0.033 0.000 1.213 52 W CA 0.468 57.823 57.345 0.016 0.000 1.283 52 W CB -0.371 29.135 29.460 0.076 0.000 1.119 52 W HN 0.365 nan 8.180 nan 0.000 0.542 53 N N 0.129 118.959 118.700 0.217 0.000 2.238 53 N HA 0.074 4.814 4.740 0.000 0.000 0.222 53 N C 0.284 175.869 175.510 0.125 0.000 1.133 53 N CA 0.145 53.306 53.050 0.186 0.000 0.854 53 N CB 0.179 38.810 38.487 0.241 0.000 1.041 53 N HN 0.189 nan 8.380 nan 0.000 0.510 54 M N 0.368 119.988 119.600 0.034 0.000 2.409 54 M HA 0.536 5.016 4.480 0.000 0.000 0.329 54 M C -0.212 176.236 176.300 0.247 0.000 1.180 54 M CA -0.612 54.767 55.300 0.131 0.000 1.053 54 M CB 1.920 34.527 32.600 0.012 0.000 1.586 54 M HN -0.117 nan 8.290 nan 0.000 0.461 55 R N 1.108 121.734 120.500 0.209 0.000 2.629 55 R HA 0.911 5.251 4.340 0.000 0.000 0.266 55 R C -0.748 175.610 176.300 0.096 0.000 1.051 55 R CA -0.387 55.736 56.100 0.039 0.000 0.895 55 R CB 1.385 31.622 30.300 -0.104 0.000 1.246 55 R HN 1.239 nan 8.270 nan 0.000 0.459 56 G N 0.577 109.411 108.800 0.057 0.000 2.293 56 G HA2 0.337 4.297 3.960 0.000 0.000 0.282 56 G HA3 0.337 4.297 3.960 0.000 0.000 0.282 56 G C -1.165 173.788 174.900 0.089 0.000 1.299 56 G CA -0.479 44.659 45.100 0.063 0.000 1.018 56 G HN 0.920 nan 8.290 nan 0.000 0.478 57 A N -0.248 122.611 122.820 0.065 0.000 2.540 57 A HA 0.497 4.817 4.320 0.000 0.000 0.239 57 A C 1.268 178.892 177.584 0.067 0.000 1.061 57 A CA 1.738 53.808 52.037 0.054 0.000 0.758 57 A CB -0.200 18.819 19.000 0.032 0.000 0.991 57 A HN 2.525 nan 8.150 nan 0.000 0.502 58 N N -0.022 118.711 118.700 0.055 0.000 2.829 58 N HA -0.236 4.504 4.740 0.000 0.000 0.250 58 N C 0.041 175.573 175.510 0.037 0.000 1.090 58 N CA 1.503 54.567 53.050 0.023 0.000 0.781 58 N CB -1.998 36.480 38.487 -0.015 0.000 1.124 58 N HN 0.805 nan 8.380 nan 0.000 0.559 59 F N 0.610 120.538 119.950 -0.037 0.000 2.075 59 F HA -0.033 4.494 4.527 -0.001 0.000 0.297 59 F C 2.048 177.824 175.800 -0.039 0.000 1.113 59 F CA 1.898 59.872 58.000 -0.043 0.000 1.218 59 F CB -0.564 38.397 39.000 -0.066 0.000 0.984 59 F HN 0.192 nan 8.300 nan 0.000 0.472 60 I N 0.959 121.408 120.570 -0.201 0.000 2.252 60 I HA -0.118 4.052 4.170 0.000 0.000 0.245 60 I C 2.377 178.327 176.117 -0.278 0.000 1.102 60 I CA 1.727 62.818 61.300 -0.347 0.000 1.385 60 I CB -1.100 36.887 38.000 -0.021 0.000 1.064 60 I HN 0.231 nan 8.210 nan 0.000 0.414 61 A N -0.646 122.061 122.820 -0.188 0.000 1.930 61 A HA -0.092 4.228 4.320 0.000 0.000 0.217 61 A C 2.355 179.792 177.584 -0.246 0.000 1.175 61 A CA 1.817 53.742 52.037 -0.187 0.000 0.627 61 A CB -1.067 17.840 19.000 -0.156 0.000 0.815 61 A HN 0.301 nan 8.150 nan 0.000 0.443 62 V N -0.571 119.192 119.914 -0.252 0.000 2.379 62 V HA -0.246 3.874 4.120 0.000 0.000 0.245 62 V C 2.408 178.320 176.094 -0.303 0.000 1.044 62 V CA 2.343 64.481 62.300 -0.270 0.000 1.036 62 V CB -0.989 30.721 31.823 -0.189 0.000 0.664 62 V HN 0.859 nan 8.190 nan 0.000 0.453 63 H N 0.882 119.653 119.070 -0.498 0.000 2.289 63 H HA -0.231 4.325 4.556 -0.000 0.000 0.294 63 H C 2.280 177.488 175.328 -0.200 0.000 1.095 63 H CA 2.565 58.329 56.048 -0.473 0.000 1.256 63 H CB 0.017 29.142 29.762 -1.061 0.000 1.359 63 H HN 0.534 nan 8.280 nan 0.000 0.487 64 E N -0.204 119.859 120.200 -0.228 0.000 2.107 64 E HA -0.171 4.179 4.350 0.000 0.000 0.191 64 E C 2.409 178.812 176.600 -0.329 0.000 0.982 64 E CA 0.953 57.219 56.400 -0.223 0.000 0.809 64 E CB -0.131 29.491 29.700 -0.131 0.000 0.756 64 E HN 0.571 nan 8.360 nan 0.000 0.459 65 M N 0.943 120.302 119.600 -0.402 0.000 2.108 65 M HA -0.197 4.283 4.480 0.000 0.000 0.261 65 M C 2.011 177.733 176.300 -0.963 0.000 1.066 65 M CA 1.515 56.453 55.300 -0.604 0.000 1.107 65 M CB -0.021 32.207 32.600 -0.621 0.000 1.356 65 M HN 0.113 nan 8.290 nan 0.000 0.406 66 L N -0.077 120.670 121.223 -0.792 0.000 2.131 66 L HA -0.220 4.120 4.340 0.000 0.000 0.210 66 L C 1.984 178.503 176.870 -0.586 0.000 1.092 66 L CA 1.271 55.677 54.840 -0.723 0.000 0.759 66 L CB -0.868 40.925 42.059 -0.444 0.000 0.903 66 L HN 0.355 nan 8.230 nan 0.000 0.435 67 D N 0.156 120.203 120.400 -0.587 0.000 2.117 67 D HA -0.139 4.501 4.640 0.000 0.000 0.197 67 D C 2.150 178.262 176.300 -0.313 0.000 0.987 67 D CA 1.392 55.072 54.000 -0.534 0.000 0.829 67 D CB -0.037 40.496 40.800 -0.445 0.000 0.961 67 D HN 0.208 nan 8.370 nan 0.000 0.460 68 G N -0.527 108.106 108.800 -0.279 0.000 2.418 68 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 68 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 68 G C 1.355 176.231 174.900 -0.040 0.000 1.158 68 G CA 0.415 45.438 45.100 -0.128 0.000 0.771 68 G HN 0.198 nan 8.290 nan 0.000 0.545 69 F N 1.469 121.171 119.950 -0.413 0.000 2.126 69 F HA -0.057 4.470 4.527 0.000 0.000 0.299 69 F C 2.644 178.315 175.800 -0.216 0.000 1.096 69 F CA 1.167 58.819 58.000 -0.579 0.000 1.255 69 F CB -0.961 37.690 39.000 -0.582 0.000 0.997 69 F HN 0.142 nan 8.300 nan 0.000 0.479 70 R N 0.684 121.178 120.500 -0.009 0.000 2.083 70 R HA -0.146 4.194 4.340 0.000 0.000 0.237 70 R C 1.966 178.271 176.300 0.009 0.000 1.137 70 R CA 2.413 58.489 56.100 -0.041 0.000 0.951 70 R CB -1.334 28.860 30.300 -0.176 0.000 0.851 70 R HN 0.214 nan 8.270 nan 0.000 0.434 71 T N 0.368 114.919 114.554 -0.004 0.000 2.746 71 T HA -0.070 4.280 4.350 0.000 0.000 0.267 71 T C 1.837 176.583 174.700 0.076 0.000 1.039 71 T CA 1.499 63.613 62.100 0.023 0.000 1.142 71 T CB -0.540 68.331 68.868 0.006 0.000 0.866 71 T HN 0.443 nan 8.240 nan 0.000 0.444 72 A N 1.236 124.145 122.820 0.149 0.000 1.930 72 A HA 0.065 4.385 4.320 0.000 0.000 0.217 72 A C 2.311 180.090 177.584 0.325 0.000 1.175 72 A CA 1.020 53.204 52.037 0.246 0.000 0.627 72 A CB -0.801 18.509 19.000 0.517 0.000 0.815 72 A HN 0.464 nan 8.150 nan 0.000 0.443 73 L N -0.024 121.401 121.223 0.336 0.000 2.046 73 L HA -0.191 4.149 4.340 0.000 0.000 0.208 73 L C 3.061 180.117 176.870 0.311 0.000 1.077 73 L CA 1.951 57.015 54.840 0.373 0.000 0.747 73 L CB -1.033 41.135 42.059 0.182 0.000 0.896 73 L HN 0.666 nan 8.230 nan 0.000 0.432 74 T N -4.084 110.568 114.554 0.164 0.000 2.821 74 T HA -0.156 4.194 4.350 0.000 0.000 0.267 74 T C 1.492 176.232 174.700 0.067 0.000 1.046 74 T CA 1.165 63.328 62.100 0.106 0.000 1.139 74 T CB -0.341 68.561 68.868 0.057 0.000 0.871 74 T HN 0.192 nan 8.240 nan 0.000 0.454 75 D N 1.089 121.504 120.400 0.024 0.000 2.092 75 D HA -0.132 4.508 4.640 0.000 0.000 0.193 75 D C 2.212 178.456 176.300 -0.093 0.000 0.994 75 D CA 1.400 55.356 54.000 -0.074 0.000 0.828 75 D CB -0.565 40.139 40.800 -0.161 0.000 0.963 75 D HN 0.521 nan 8.370 nan 0.000 0.450 76 H N 0.200 119.313 119.070 0.073 0.000 2.353 76 H HA -0.080 4.476 4.556 0.000 0.000 0.300 76 H C 2.352 177.608 175.328 -0.120 0.000 1.090 76 H CA 1.141 57.186 56.048 -0.006 0.000 1.327 76 H CB -0.261 29.539 29.762 0.065 0.000 1.383 76 H HN 0.212 nan 8.280 nan 0.000 0.508 77 L N -0.014 121.243 121.223 0.057 0.000 2.217 77 L HA 0.020 4.360 4.340 0.000 0.000 0.211 77 L C 1.601 178.459 176.870 -0.019 0.000 1.107 77 L CA 1.528 56.344 54.840 -0.041 0.000 0.783 77 L CB -0.341 41.763 42.059 0.074 0.000 0.919 77 L HN -0.183 nan 8.230 nan 0.000 0.442 78 D N 0.502 120.903 120.400 0.002 0.000 2.117 78 D HA -0.150 4.490 4.640 0.000 0.000 0.197 78 D C 2.123 178.407 176.300 -0.028 0.000 0.987 78 D CA 2.006 55.999 54.000 -0.011 0.000 0.829 78 D CB -0.312 40.482 40.800 -0.010 0.000 0.961 78 D HN 0.434 nan 8.370 nan 0.000 0.460 79 T N 0.791 115.323 114.554 -0.036 0.000 2.746 79 T HA -0.129 4.221 4.350 0.000 0.000 0.267 79 T C 2.152 176.813 174.700 -0.064 0.000 1.039 79 T CA 1.040 63.112 62.100 -0.047 0.000 1.142 79 T CB -0.160 68.685 68.868 -0.037 0.000 0.866 79 T HN 0.157 nan 8.240 nan 0.000 0.444 80 M N 0.989 120.546 119.600 -0.070 0.000 2.086 80 M HA -0.061 4.419 4.480 0.000 0.000 0.261 80 M C 2.847 179.113 176.300 -0.055 0.000 1.067 80 M CA 1.678 56.931 55.300 -0.079 0.000 1.116 80 M CB -0.511 32.041 32.600 -0.080 0.000 1.348 80 M HN 0.305 nan 8.290 nan 0.000 0.407 81 A N 0.288 123.084 122.820 -0.039 0.000 1.902 81 A HA -0.174 4.146 4.320 0.000 0.000 0.217 81 A C 1.946 179.512 177.584 -0.030 0.000 1.181 81 A CA 1.713 53.736 52.037 -0.024 0.000 0.623 81 A CB -0.698 18.294 19.000 -0.012 0.000 0.818 81 A HN 0.535 nan 8.150 nan 0.000 0.443 82 E N -0.959 119.219 120.200 -0.036 0.000 2.077 82 E HA -0.233 4.117 4.350 0.000 0.000 0.193 82 E C 2.295 178.864 176.600 -0.051 0.000 0.989 82 E CA 1.252 57.629 56.400 -0.039 0.000 0.800 82 E CB -0.136 29.541 29.700 -0.037 0.000 0.746 82 E HN 0.428 nan 8.360 nan 0.000 0.452 83 R N 1.195 121.654 120.500 -0.068 0.000 2.096 83 R HA -0.080 4.260 4.340 0.000 0.000 0.235 83 R C 1.975 178.232 176.300 -0.073 0.000 1.127 83 R CA 1.605 57.653 56.100 -0.086 0.000 0.968 83 R CB -0.723 29.500 30.300 -0.129 0.000 0.861 83 R HN 0.151 nan 8.270 nan 0.000 0.440 84 A N -0.378 122.408 122.820 -0.057 0.000 1.902 84 A HA -0.102 4.218 4.320 0.000 0.000 0.217 84 A C 2.313 179.876 177.584 -0.036 0.000 1.181 84 A CA 1.830 53.843 52.037 -0.039 0.000 0.623 84 A CB -0.705 18.283 19.000 -0.020 0.000 0.818 84 A HN 0.175 nan 8.150 nan 0.000 0.443 85 V N -0.202 119.693 119.914 -0.033 0.000 2.358 85 V HA -0.306 3.814 4.120 0.000 0.000 0.246 85 V C 2.580 178.650 176.094 -0.040 0.000 1.047 85 V CA 2.168 64.450 62.300 -0.030 0.000 1.035 85 V CB -1.013 30.796 31.823 -0.022 0.000 0.658 85 V HN 0.640 nan 8.190 nan 0.000 0.452 86 Q N -0.160 119.611 119.800 -0.049 0.000 2.152 86 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 86 Q C 2.002 177.961 176.000 -0.069 0.000 0.985 86 Q CA 1.524 57.291 55.803 -0.059 0.000 0.863 86 Q CB -0.284 28.416 28.738 -0.063 0.000 0.904 86 Q HN 0.548 nan 8.270 nan 0.000 0.422 87 L N -0.998 120.186 121.223 -0.064 0.000 2.610 87 L HA 0.093 4.433 4.340 0.000 0.000 0.232 87 L C 1.133 177.968 176.870 -0.058 0.000 1.149 87 L CA 0.458 55.259 54.840 -0.064 0.000 0.872 87 L CB -0.113 41.912 42.059 -0.058 0.000 0.992 87 L HN 0.481 nan 8.230 nan 0.000 0.447 88 G N -0.610 108.159 108.800 -0.052 0.000 2.176 88 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 88 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 88 G C 0.548 175.436 174.900 -0.020 0.000 0.986 88 G CA -0.240 44.836 45.100 -0.039 0.000 0.643 88 G HN 0.505 nan 8.290 nan 0.000 0.522 89 G N -1.071 107.717 108.800 -0.020 0.000 2.588 89 G HA2 0.604 4.564 3.960 0.000 0.000 0.281 89 G HA3 0.604 4.564 3.960 0.000 0.000 0.281 89 G C -0.186 174.711 174.900 -0.006 0.000 1.236 89 G CA 0.118 45.212 45.100 -0.010 0.000 0.969 89 G HN 0.948 nan 8.290 nan 0.000 0.504 90 V N 0.580 120.494 119.914 -0.000 0.000 2.384 90 V HA 0.582 4.702 4.120 0.000 0.000 0.287 90 V C 0.662 176.758 176.094 0.003 0.000 1.020 90 V CA -0.756 61.546 62.300 0.002 0.000 0.850 90 V CB 0.996 32.823 31.823 0.006 0.000 0.987 90 V HN 1.014 nan 8.190 nan 0.000 0.436 91 A N 6.388 129.209 122.820 0.002 0.000 2.363 91 A HA 0.737 5.057 4.320 0.000 0.000 0.270 91 A C -0.487 177.103 177.584 0.010 0.000 1.121 91 A CA -0.246 51.794 52.037 0.004 0.000 0.800 91 A CB 0.151 19.151 19.000 0.000 0.000 1.052 91 A HN 0.818 nan 8.150 nan 0.000 0.493 92 L N 2.867 124.099 121.223 0.014 0.000 2.294 92 L HA 0.603 4.943 4.340 0.000 0.000 0.283 92 L C 0.866 177.750 176.870 0.022 0.000 1.015 92 L CA -0.132 54.718 54.840 0.018 0.000 0.831 92 L CB 1.874 43.944 42.059 0.018 0.000 1.217 92 L HN 0.896 nan 8.230 nan 0.000 0.420 93 G N 0.672 109.486 108.800 0.023 0.000 4.908 93 G HA2 0.101 4.061 3.960 0.000 0.000 0.267 93 G HA3 0.101 4.061 3.960 0.000 0.000 0.267 93 G C 0.218 175.135 174.900 0.028 0.000 0.958 93 G CA -0.040 45.077 45.100 0.028 0.000 0.743 93 G HN 0.503 nan 8.290 nan 0.000 0.410 94 T N -2.682 111.887 114.554 0.025 0.000 2.882 94 T HA 0.352 4.702 4.350 0.000 0.000 0.287 94 T C 1.601 176.317 174.700 0.028 0.000 1.014 94 T CA 0.465 62.580 62.100 0.026 0.000 1.049 94 T CB 1.618 70.499 68.868 0.022 0.000 1.001 94 T HN -0.131 nan 8.240 nan 0.000 0.525 95 T N 1.576 116.147 114.554 0.030 0.000 2.737 95 T HA -0.165 4.185 4.350 0.000 0.000 0.269 95 T C 2.040 176.758 174.700 0.029 0.000 1.040 95 T CA 1.803 63.922 62.100 0.032 0.000 1.142 95 T CB -0.367 68.521 68.868 0.034 0.000 0.861 95 T HN 0.650 nan 8.240 nan 0.000 0.456 96 Q N 0.366 120.181 119.800 0.026 0.000 2.079 96 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 96 Q C 2.528 178.541 176.000 0.023 0.000 0.974 96 Q CA 0.918 56.735 55.803 0.023 0.000 0.840 96 Q CB -0.693 28.057 28.738 0.021 0.000 0.898 96 Q HN 0.349 nan 8.270 nan 0.000 0.430 97 V N 0.477 120.404 119.914 0.023 0.000 2.307 97 V HA -0.226 3.894 4.120 0.000 0.000 0.245 97 V C 1.968 178.077 176.094 0.024 0.000 1.045 97 V CA 1.278 63.591 62.300 0.022 0.000 1.024 97 V CB -0.512 31.324 31.823 0.022 0.000 0.651 97 V HN 0.345 nan 8.190 nan 0.000 0.449 98 I N 0.699 121.286 120.570 0.027 0.000 2.179 98 I HA -0.244 3.926 4.170 0.000 0.000 0.242 98 I C 2.417 178.550 176.117 0.028 0.000 1.088 98 I CA 1.704 63.022 61.300 0.029 0.000 1.357 98 I CB -1.718 36.301 38.000 0.032 0.000 1.051 98 I HN 0.478 nan 8.210 nan 0.000 0.409 99 N N 0.533 119.250 118.700 0.028 0.000 2.166 99 N HA -0.199 4.541 4.740 0.000 0.000 0.186 99 N C 2.033 177.558 175.510 0.024 0.000 1.019 99 N CA 1.765 54.832 53.050 0.028 0.000 0.856 99 N CB 0.195 38.699 38.487 0.030 0.000 0.993 99 N HN 0.289 nan 8.380 nan 0.000 0.426 100 S N -0.144 115.570 115.700 0.022 0.000 2.406 100 S HA 0.035 4.505 4.470 0.000 0.000 0.228 100 S C 1.405 176.016 174.600 0.017 0.000 1.020 100 S CA 0.788 58.999 58.200 0.019 0.000 0.965 100 S CB 0.103 63.313 63.200 0.017 0.000 0.798 100 S HN 0.231 nan 8.310 nan 0.000 0.488 101 K N 0.866 121.277 120.400 0.018 0.000 2.402 101 K HA 0.217 4.537 4.320 0.000 0.000 0.203 101 K C 0.578 177.188 176.600 0.016 0.000 1.077 101 K CA 0.067 56.364 56.287 0.016 0.000 1.051 101 K CB -0.187 32.323 32.500 0.017 0.000 0.907 101 K HN 0.324 nan 8.250 nan 0.000 0.554 102 T N 3.808 118.373 114.554 0.018 0.000 2.928 102 T HA 0.090 4.440 4.350 0.000 0.000 0.305 102 T C -1.592 173.115 174.700 0.012 0.000 1.035 102 T CA -1.043 61.067 62.100 0.016 0.000 1.145 102 T CB 0.827 69.707 68.868 0.020 0.000 0.963 102 T HN -0.004 nan 8.240 nan 0.000 0.545 103 P HA 0.192 nan 4.420 nan 0.000 0.249 103 P C -0.023 177.280 177.300 0.005 0.000 1.229 103 P CA 0.167 63.268 63.100 0.002 0.000 0.788 103 P CB 0.155 31.852 31.700 -0.006 0.000 1.072 104 L N 0.697 121.925 121.223 0.009 0.000 2.305 104 L HA 0.302 4.642 4.340 0.000 0.000 0.281 104 L C 0.959 177.850 176.870 0.036 0.000 1.085 104 L CA -0.910 53.942 54.840 0.020 0.000 0.813 104 L CB 0.802 42.871 42.059 0.016 0.000 1.157 104 L HN -0.110 nan 8.230 nan 0.000 0.436 105 K N 2.286 122.710 120.400 0.039 0.000 2.448 105 K HA 0.022 4.342 4.320 0.000 0.000 0.278 105 K C 0.299 176.935 176.600 0.060 0.000 1.009 105 K CA -0.180 56.128 56.287 0.036 0.000 0.995 105 K CB 0.800 33.311 32.500 0.019 0.000 0.917 105 K HN 0.578 nan 8.250 nan 0.000 0.481 106 S N 3.443 119.174 115.700 0.052 0.000 2.626 106 S HA -0.136 4.334 4.470 0.000 0.000 0.303 106 S C -0.677 173.977 174.600 0.090 0.000 1.256 106 S CA -0.201 58.044 58.200 0.075 0.000 1.069 106 S CB -0.091 63.139 63.200 0.051 0.000 0.807 106 S HN 0.469 nan 8.310 nan 0.000 0.500 107 Y N 7.409 127.727 120.300 0.030 0.000 2.377 107 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 107 Y C -1.636 174.282 175.900 0.030 0.000 1.108 107 Y CA -1.891 56.230 58.100 0.036 0.000 1.308 107 Y CB 0.573 39.066 38.460 0.055 0.000 1.216 107 Y HN 0.539 nan 8.280 nan 0.000 0.518 108 P HA 0.014 nan 4.420 nan 0.000 0.268 108 P C -0.063 177.223 177.300 -0.024 0.000 1.204 108 P CA 0.302 63.278 63.100 -0.207 0.000 0.768 108 P CB 1.110 32.604 31.700 -0.344 0.000 0.842 109 L N 1.711 122.949 121.223 0.026 0.000 2.585 109 L HA 0.053 4.393 4.340 0.000 0.000 0.226 109 L C 1.039 177.911 176.870 0.003 0.000 1.113 109 L CA 0.542 55.431 54.840 0.080 0.000 0.876 109 L CB -0.316 41.798 42.059 0.092 0.000 1.072 109 L HN 0.384 nan 8.230 nan 0.000 0.468 110 D N 0.352 120.708 120.400 -0.073 0.000 2.501 110 D HA 0.134 4.774 4.640 0.000 0.000 0.224 110 D C 0.362 176.524 176.300 -0.229 0.000 1.202 110 D CA -0.227 53.719 54.000 -0.090 0.000 0.829 110 D CB -0.172 40.627 40.800 -0.001 0.000 1.023 110 D HN 0.331 nan 8.370 nan 0.000 0.499 111 I N -3.116 117.217 120.570 -0.395 0.000 2.750 111 I HA 0.616 4.786 4.170 0.000 0.000 0.308 111 I C -0.100 175.674 176.117 -0.571 0.000 1.016 111 I CA -0.903 60.139 61.300 -0.429 0.000 1.098 111 I CB 1.827 39.563 38.000 -0.441 0.000 1.279 111 I HN -0.274 nan 8.210 nan 0.000 0.454 112 H N 0.195 119.300 119.070 0.059 0.000 2.998 112 H HA 0.211 4.767 4.556 -0.000 0.000 0.223 112 H C 0.336 175.821 175.328 0.262 0.000 0.906 112 H CA -0.283 55.902 56.048 0.228 0.000 1.014 112 H CB 0.186 30.021 29.762 0.121 0.000 1.389 112 H HN 0.588 nan 8.280 nan 0.000 0.467 113 N N 1.758 120.606 118.700 0.248 0.000 2.492 113 N HA -0.056 4.684 4.740 0.000 0.000 0.260 113 N C 1.404 177.063 175.510 0.249 0.000 1.215 113 N CA 0.247 53.414 53.050 0.195 0.000 0.923 113 N CB 1.396 39.948 38.487 0.108 0.000 1.092 113 N HN 0.004 nan 8.380 nan 0.000 0.448 114 V N 3.219 123.260 119.914 0.211 0.000 2.332 114 V HA -0.253 3.867 4.120 0.000 0.000 0.248 114 V C 2.387 178.575 176.094 0.156 0.000 1.055 114 V CA 1.599 64.018 62.300 0.199 0.000 1.038 114 V CB -0.447 31.461 31.823 0.142 0.000 0.651 114 V HN 0.666 nan 8.190 nan 0.000 0.450 115 Q N -0.482 119.380 119.800 0.103 0.000 2.084 115 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 115 Q C 2.084 178.120 176.000 0.061 0.000 0.978 115 Q CA 1.735 57.579 55.803 0.068 0.000 0.844 115 Q CB -0.599 28.166 28.738 0.045 0.000 0.898 115 Q HN 0.633 nan 8.270 nan 0.000 0.426 116 D N -0.315 120.111 120.400 0.044 0.000 2.117 116 D HA -0.129 4.511 4.640 0.000 0.000 0.197 116 D C 1.898 178.176 176.300 -0.036 0.000 0.987 116 D CA 1.153 55.136 54.000 -0.028 0.000 0.829 116 D CB -0.269 40.475 40.800 -0.092 0.000 0.961 116 D HN 0.432 nan 8.370 nan 0.000 0.460 117 H N -0.101 119.014 119.070 0.076 0.000 2.353 117 H HA 0.046 4.602 4.556 0.000 0.000 0.300 117 H C 2.226 177.628 175.328 0.123 0.000 1.090 117 H CA 0.713 56.847 56.048 0.142 0.000 1.327 117 H CB -0.090 29.770 29.762 0.162 0.000 1.383 117 H HN 0.040 nan 8.280 nan 0.000 0.508 118 L N 0.382 121.718 121.223 0.189 0.000 2.079 118 L HA -0.231 4.109 4.340 0.000 0.000 0.210 118 L C 2.145 179.069 176.870 0.090 0.000 1.081 118 L CA 1.435 56.337 54.840 0.104 0.000 0.752 118 L CB -0.243 41.850 42.059 0.057 0.000 0.896 118 L HN 0.267 nan 8.230 nan 0.000 0.433 119 K N -0.653 119.791 120.400 0.074 0.000 2.062 119 K HA -0.127 4.193 4.320 0.000 0.000 0.205 119 K C 2.104 178.743 176.600 0.066 0.000 1.051 119 K CA 0.881 57.200 56.287 0.053 0.000 0.941 119 K CB 0.025 32.538 32.500 0.022 0.000 0.719 119 K HN 0.147 nan 8.250 nan 0.000 0.440 120 E N 1.008 121.248 120.200 0.067 0.000 2.106 120 E HA -0.119 4.231 4.350 0.000 0.000 0.192 120 E C 2.068 178.820 176.600 0.253 0.000 0.984 120 E CA 0.894 57.337 56.400 0.072 0.000 0.806 120 E CB -0.153 29.475 29.700 -0.121 0.000 0.750 120 E HN 0.279 nan 8.360 nan 0.000 0.458 121 L N 0.414 121.825 121.223 0.313 0.000 2.046 121 L HA -0.142 4.198 4.340 0.000 0.000 0.208 121 L C 2.499 179.515 176.870 0.242 0.000 1.077 121 L CA 1.212 56.234 54.840 0.305 0.000 0.747 121 L CB -0.523 41.632 42.059 0.159 0.000 0.896 121 L HN 0.058 nan 8.230 nan 0.000 0.432 122 A N -0.151 122.752 122.820 0.138 0.000 1.902 122 A HA -0.234 4.086 4.320 0.000 0.000 0.217 122 A C 1.912 179.585 177.584 0.147 0.000 1.181 122 A CA 1.992 54.099 52.037 0.116 0.000 0.623 122 A CB -0.541 18.506 19.000 0.078 0.000 0.818 122 A HN 0.344 nan 8.150 nan 0.000 0.443 123 D N -0.491 119.984 120.400 0.125 0.000 2.104 123 D HA -0.130 4.510 4.640 0.000 0.000 0.194 123 D C 2.213 178.581 176.300 0.114 0.000 0.994 123 D CA 1.336 55.395 54.000 0.099 0.000 0.830 123 D CB -0.281 40.560 40.800 0.069 0.000 0.959 123 D HN 0.458 nan 8.370 nan 0.000 0.452 124 R N -0.866 119.732 120.500 0.163 0.000 2.090 124 R HA -0.049 4.291 4.340 0.000 0.000 0.228 124 R C 2.291 178.640 176.300 0.081 0.000 1.110 124 R CA 0.542 56.716 56.100 0.124 0.000 0.973 124 R CB -0.301 30.094 30.300 0.157 0.000 0.869 124 R HN 0.236 nan 8.270 nan 0.000 0.440 125 Y N 0.611 120.912 120.300 0.001 0.000 2.256 125 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 125 Y C 2.399 178.270 175.900 -0.048 0.000 1.155 125 Y CA 1.384 59.462 58.100 -0.038 0.000 1.203 125 Y CB -0.323 38.138 38.460 0.002 0.000 0.980 125 Y HN 0.133 nan 8.280 nan 0.000 0.530 126 A N -0.869 122.031 122.820 0.134 0.000 1.897 126 A HA -0.094 4.226 4.320 0.000 0.000 0.215 126 A C 2.390 179.979 177.584 0.009 0.000 1.181 126 A CA 1.504 53.579 52.037 0.064 0.000 0.620 126 A CB -1.101 17.939 19.000 0.065 0.000 0.821 126 A HN 0.212 nan 8.150 nan 0.000 0.443 127 V N -0.164 119.751 119.914 0.001 0.000 2.282 127 V HA -0.267 3.853 4.120 0.000 0.000 0.249 127 V C 2.567 178.622 176.094 -0.065 0.000 1.057 127 V CA 2.224 64.508 62.300 -0.026 0.000 1.032 127 V CB -0.868 30.942 31.823 -0.021 0.000 0.645 127 V HN 0.379 nan 8.190 nan 0.000 0.447 128 V N 0.050 119.893 119.914 -0.118 0.000 2.323 128 V HA -0.187 3.933 4.120 0.000 0.000 0.244 128 V C 2.710 178.713 176.094 -0.151 0.000 1.041 128 V CA 1.821 64.009 62.300 -0.187 0.000 1.025 128 V CB -1.176 30.405 31.823 -0.403 0.000 0.656 128 V HN 0.543 nan 8.190 nan 0.000 0.451 129 A N 0.748 123.488 122.820 -0.134 0.000 1.892 129 A HA -0.269 4.051 4.320 0.000 0.000 0.218 129 A C 2.044 179.587 177.584 -0.069 0.000 1.188 129 A CA 2.323 54.303 52.037 -0.094 0.000 0.631 129 A CB -0.735 18.235 19.000 -0.049 0.000 0.822 129 A HN 0.600 nan 8.150 nan 0.000 0.447 130 N N -0.285 118.384 118.700 -0.051 0.000 2.244 130 N HA -0.115 4.625 4.740 0.000 0.000 0.183 130 N C 1.397 176.873 175.510 -0.058 0.000 1.016 130 N CA 1.575 54.598 53.050 -0.044 0.000 0.866 130 N CB -0.427 38.043 38.487 -0.028 0.000 0.980 130 N HN 0.676 nan 8.380 nan 0.000 0.430 131 D N 0.149 120.509 120.400 -0.067 0.000 2.137 131 D HA -0.047 4.593 4.640 0.000 0.000 0.202 131 D C 1.824 178.048 176.300 -0.127 0.000 0.970 131 D CA 0.326 54.277 54.000 -0.082 0.000 0.837 131 D CB 0.079 40.834 40.800 -0.074 0.000 0.981 131 D HN -0.071 nan 8.370 nan 0.000 0.475 132 V N 0.192 120.033 119.914 -0.121 0.000 2.626 132 V HA -0.099 4.021 4.120 0.000 0.000 0.252 132 V C 2.353 178.350 176.094 -0.162 0.000 1.067 132 V CA 1.517 63.700 62.300 -0.194 0.000 1.081 132 V CB -0.420 31.372 31.823 -0.052 0.000 0.686 132 V HN 0.157 nan 8.190 nan 0.000 0.468 133 R N -0.145 120.296 120.500 -0.098 0.000 2.081 133 R HA -0.171 4.169 4.340 0.000 0.000 0.235 133 R C 2.353 178.617 176.300 -0.061 0.000 1.131 133 R CA 1.938 57.997 56.100 -0.068 0.000 0.960 133 R CB -0.141 30.125 30.300 -0.056 0.000 0.856 133 R HN 0.491 nan 8.270 nan 0.000 0.436 134 K N -0.484 119.871 120.400 -0.074 0.000 2.155 134 K HA -0.008 4.312 4.320 0.000 0.000 0.203 134 K C 1.977 178.537 176.600 -0.068 0.000 1.052 134 K CA 1.003 57.255 56.287 -0.059 0.000 0.948 134 K CB 0.003 32.469 32.500 -0.055 0.000 0.728 134 K HN 0.164 nan 8.250 nan 0.000 0.448 135 A N 1.619 124.350 122.820 -0.149 0.000 1.972 135 A HA -0.149 4.171 4.320 0.000 0.000 0.219 135 A C 2.054 179.659 177.584 0.035 0.000 1.169 135 A CA 1.165 53.078 52.037 -0.207 0.000 0.635 135 A CB -0.647 17.941 19.000 -0.686 0.000 0.810 135 A HN 0.177 nan 8.150 nan 0.000 0.446 136 I N -0.246 120.366 120.570 0.070 0.000 2.118 136 I HA -0.283 3.887 4.170 0.000 0.000 0.241 136 I C 2.648 178.834 176.117 0.114 0.000 1.070 136 I CA 1.506 62.911 61.300 0.175 0.000 1.327 136 I CB -0.678 37.375 38.000 0.087 0.000 1.034 136 I HN 0.390 nan 8.210 nan 0.000 0.405 137 G N -0.041 108.791 108.800 0.053 0.000 2.448 137 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 137 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 137 G C 1.463 176.387 174.900 0.039 0.000 1.135 137 G CA 0.280 45.400 45.100 0.034 0.000 0.784 137 G HN 0.451 nan 8.290 nan 0.000 0.543 138 E N 0.417 120.648 120.200 0.050 0.000 2.274 138 E HA 0.153 4.503 4.350 0.000 0.000 0.194 138 E C 1.390 178.037 176.600 0.079 0.000 0.996 138 E CA 0.274 56.705 56.400 0.051 0.000 0.840 138 E CB 0.092 29.814 29.700 0.036 0.000 0.772 138 E HN 0.337 nan 8.360 nan 0.000 0.491 139 A N 1.696 124.593 122.820 0.128 0.000 2.415 139 A HA 0.099 4.419 4.320 0.000 0.000 0.309 139 A C 0.764 178.369 177.584 0.035 0.000 1.356 139 A CA -0.356 51.745 52.037 0.106 0.000 0.998 139 A CB 0.277 19.366 19.000 0.149 0.000 1.145 139 A HN -0.097 nan 8.150 nan 0.000 0.545 140 K N 1.378 121.788 120.400 0.015 0.000 2.228 140 K HA -0.047 4.273 4.320 0.000 0.000 0.202 140 K C 0.155 176.742 176.600 -0.021 0.000 1.051 140 K CA 0.548 56.834 56.287 -0.002 0.000 0.960 140 K CB -0.263 32.236 32.500 -0.001 0.000 0.743 140 K HN 0.836 nan 8.250 nan 0.000 0.458 141 D N 1.483 121.861 120.400 -0.036 0.000 2.363 141 D HA -0.017 4.623 4.640 0.000 0.000 0.263 141 D C 0.492 176.746 176.300 -0.078 0.000 1.258 141 D CA 0.202 54.166 54.000 -0.060 0.000 0.907 141 D CB 0.735 41.487 40.800 -0.080 0.000 1.107 141 D HN -0.012 nan 8.370 nan 0.000 0.495 142 E N 2.152 122.314 120.200 -0.063 0.000 2.110 142 E HA -0.165 4.185 4.350 0.000 0.000 0.193 142 E C 1.188 177.735 176.600 -0.089 0.000 0.988 142 E CA 1.113 57.475 56.400 -0.063 0.000 0.804 142 E CB 0.102 29.775 29.700 -0.046 0.000 0.745 142 E HN 0.542 nan 8.360 nan 0.000 0.458 143 D N -0.140 120.200 120.400 -0.099 0.000 2.104 143 D HA -0.130 4.510 4.640 0.000 0.000 0.194 143 D C 1.882 178.069 176.300 -0.189 0.000 0.994 143 D CA 1.577 55.505 54.000 -0.120 0.000 0.830 143 D CB -0.537 40.198 40.800 -0.108 0.000 0.959 143 D HN 0.154 nan 8.370 nan 0.000 0.452 144 T N 0.583 114.988 114.554 -0.248 0.000 2.777 144 T HA -0.066 4.284 4.350 0.000 0.000 0.266 144 T C 2.016 176.379 174.700 -0.562 0.000 1.040 144 T CA 1.343 63.162 62.100 -0.468 0.000 1.141 144 T CB -0.274 68.322 68.868 -0.453 0.000 0.868 144 T HN 0.196 nan 8.240 nan 0.000 0.444 145 A N 1.584 124.246 122.820 -0.264 0.000 1.940 145 A HA -0.174 4.146 4.320 0.000 0.000 0.219 145 A C 2.082 179.624 177.584 -0.070 0.000 1.176 145 A CA 2.125 54.107 52.037 -0.092 0.000 0.631 145 A CB -0.810 18.178 19.000 -0.019 0.000 0.814 145 A HN 0.522 nan 8.150 nan 0.000 0.446 146 D N -0.344 119.995 120.400 -0.101 0.000 2.117 146 D HA -0.101 4.539 4.640 0.000 0.000 0.198 146 D C 1.722 177.982 176.300 -0.067 0.000 0.982 146 D CA 1.275 55.236 54.000 -0.065 0.000 0.828 146 D CB -0.204 40.558 40.800 -0.064 0.000 0.967 146 D HN 0.486 nan 8.370 nan 0.000 0.464 147 I N -0.225 120.257 120.570 -0.147 0.000 2.163 147 I HA -0.264 3.906 4.170 0.000 0.000 0.243 147 I C 1.769 177.877 176.117 -0.015 0.000 1.085 147 I CA 0.682 61.907 61.300 -0.124 0.000 1.347 147 I CB -0.321 37.526 38.000 -0.255 0.000 1.044 147 I HN 0.045 nan 8.210 nan 0.000 0.408 148 F N 0.930 120.829 119.950 -0.085 0.000 2.216 148 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 148 F C 2.735 178.478 175.800 -0.095 0.000 1.085 148 F CA 1.268 59.207 58.000 -0.101 0.000 1.326 148 F CB -1.877 37.076 39.000 -0.078 0.000 1.027 148 F HN 0.057 nan 8.300 nan 0.000 0.497 149 T N -0.093 114.523 114.554 0.103 0.000 2.777 149 T HA -0.100 4.250 4.350 0.000 0.000 0.266 149 T C 2.333 177.022 174.700 -0.019 0.000 1.040 149 T CA 1.281 63.397 62.100 0.026 0.000 1.141 149 T CB -0.558 68.317 68.868 0.011 0.000 0.868 149 T HN 0.261 nan 8.240 nan 0.000 0.444 150 A N 1.431 124.247 122.820 -0.006 0.000 1.898 150 A HA 0.207 4.527 4.320 0.000 0.000 0.216 150 A C 2.629 180.117 177.584 -0.161 0.000 1.181 150 A CA 1.723 53.761 52.037 0.002 0.000 0.620 150 A CB -1.049 18.015 19.000 0.105 0.000 0.819 150 A HN 0.493 nan 8.150 nan 0.000 0.442 151 A N -0.824 121.820 122.820 -0.292 0.000 1.902 151 A HA -0.098 4.222 4.320 0.000 0.000 0.217 151 A C 2.489 179.886 177.584 -0.312 0.000 1.181 151 A CA 2.142 53.797 52.037 -0.637 0.000 0.623 151 A CB -0.980 17.845 19.000 -0.292 0.000 0.818 151 A HN 0.560 nan 8.150 nan 0.000 0.443 152 S N -0.707 114.906 115.700 -0.146 0.000 2.368 152 S HA -0.189 4.281 4.470 0.000 0.000 0.225 152 S C 2.190 176.681 174.600 -0.181 0.000 1.030 152 S CA 1.480 59.607 58.200 -0.122 0.000 0.999 152 S CB -0.349 62.810 63.200 -0.069 0.000 0.844 152 S HN 0.601 nan 8.310 nan 0.000 0.459 153 R N 0.545 120.938 120.500 -0.178 0.000 2.083 153 R HA -0.080 4.260 4.340 0.000 0.000 0.237 153 R C 2.030 178.143 176.300 -0.311 0.000 1.137 153 R CA 1.774 57.761 56.100 -0.188 0.000 0.951 153 R CB -0.431 29.795 30.300 -0.124 0.000 0.851 153 R HN 0.420 nan 8.270 nan 0.000 0.434 154 D N 0.324 120.474 120.400 -0.417 0.000 2.097 154 D HA -0.121 4.519 4.640 0.000 0.000 0.195 154 D C 1.941 177.556 176.300 -1.142 0.000 0.989 154 D CA 0.827 54.332 54.000 -0.826 0.000 0.827 154 D CB -0.090 40.310 40.800 -0.666 0.000 0.966 154 D HN 0.041 nan 8.370 nan 0.000 0.456 155 L N 1.100 121.948 121.223 -0.625 0.000 2.042 155 L HA -0.185 4.155 4.340 0.000 0.000 0.210 155 L C 1.740 178.465 176.870 -0.242 0.000 1.076 155 L CA 1.632 56.247 54.840 -0.374 0.000 0.749 155 L CB -0.875 41.043 42.059 -0.235 0.000 0.893 155 L HN 0.025 nan 8.230 nan 0.000 0.432 156 D N -0.487 119.779 120.400 -0.223 0.000 2.144 156 D HA -0.184 4.456 4.640 0.000 0.000 0.200 156 D C 2.162 178.415 176.300 -0.078 0.000 0.978 156 D CA 0.920 54.851 54.000 -0.115 0.000 0.833 156 D CB 0.032 40.768 40.800 -0.108 0.000 0.961 156 D HN 0.256 nan 8.370 nan 0.000 0.470 157 K N -0.151 120.117 120.400 -0.219 0.000 2.025 157 K HA -0.128 4.192 4.320 0.000 0.000 0.207 157 K C 1.849 178.340 176.600 -0.183 0.000 1.049 157 K CA 0.886 57.081 56.287 -0.154 0.000 0.933 157 K CB -0.102 32.211 32.500 -0.311 0.000 0.714 157 K HN -0.031 nan 8.250 nan 0.000 0.438 158 F N 1.292 120.988 119.950 -0.423 0.000 2.171 158 F HA -0.142 4.385 4.527 0.000 0.000 0.300 158 F C 2.175 177.806 175.800 -0.281 0.000 1.090 158 F CA 0.483 58.067 58.000 -0.693 0.000 1.293 158 F CB -1.168 37.204 39.000 -1.046 0.000 1.013 158 F HN 0.089 nan 8.300 nan 0.000 0.486 159 L N -0.470 120.805 121.223 0.085 0.000 2.046 159 L HA -0.191 4.149 4.340 0.000 0.000 0.208 159 L C 2.267 179.247 176.870 0.184 0.000 1.077 159 L CA 1.694 56.605 54.840 0.118 0.000 0.747 159 L CB -1.177 40.962 42.059 0.134 0.000 0.896 159 L HN 0.301 nan 8.230 nan 0.000 0.432 160 W N -0.426 120.897 121.300 0.038 0.000 2.358 160 W HA -0.245 4.415 4.660 0.000 0.000 0.303 160 W C 2.121 178.799 176.519 0.266 0.000 1.208 160 W CA 1.454 58.861 57.345 0.102 0.000 1.274 160 W CB -0.641 28.851 29.460 0.053 0.000 1.138 160 W HN 0.158 nan 8.180 nan 0.000 0.515 161 F N 0.667 120.466 119.950 -0.251 0.000 2.134 161 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 161 F C 2.320 178.021 175.800 -0.165 0.000 1.097 161 F CA 1.300 59.091 58.000 -0.350 0.000 1.264 161 F CB -1.366 37.649 39.000 0.024 0.000 1.001 161 F HN -0.097 nan 8.300 nan 0.000 0.479 162 I N -0.213 120.445 120.570 0.147 0.000 2.163 162 I HA -0.273 3.897 4.170 0.000 0.000 0.240 162 I C 2.271 178.399 176.117 0.017 0.000 1.081 162 I CA 1.375 62.699 61.300 0.039 0.000 1.353 162 I CB -0.493 37.486 38.000 -0.036 0.000 1.054 162 I HN 0.094 nan 8.210 nan 0.000 0.407 163 E N 0.405 120.636 120.200 0.051 0.000 2.110 163 E HA -0.177 4.173 4.350 0.000 0.000 0.193 163 E C 2.240 178.865 176.600 0.040 0.000 0.988 163 E CA 1.479 57.918 56.400 0.065 0.000 0.804 163 E CB -0.071 29.703 29.700 0.122 0.000 0.745 163 E HN 0.372 nan 8.360 nan 0.000 0.458 164 S N 0.919 116.613 115.700 -0.010 0.000 2.481 164 S HA -0.025 4.445 4.470 0.000 0.000 0.231 164 S C 1.355 175.913 174.600 -0.069 0.000 0.996 164 S CA 0.414 58.585 58.200 -0.048 0.000 0.942 164 S CB -0.030 63.054 63.200 -0.194 0.000 0.768 164 S HN 0.265 nan 8.310 nan 0.000 0.520 165 N N 0.873 119.526 118.700 -0.079 0.000 2.398 165 N HA 0.187 4.927 4.740 0.000 0.000 0.188 165 N C -0.024 175.469 175.510 -0.027 0.000 1.122 165 N CA 0.226 53.233 53.050 -0.072 0.000 0.866 165 N CB 0.257 38.687 38.487 -0.096 0.000 0.970 165 N HN 0.404 nan 8.380 nan 0.000 0.462 166 I N 1.925 122.492 120.570 -0.005 0.000 2.416 166 I HA 0.023 4.193 4.170 0.000 0.000 0.288 166 I C 0.903 177.028 176.117 0.014 0.000 1.051 166 I CA -0.211 61.097 61.300 0.012 0.000 1.375 166 I CB 0.792 38.807 38.000 0.025 0.000 1.407 166 I HN -0.083 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.208 120.200 0.014 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.408 56.400 0.014 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440