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 1z67_1_A DATA FIRST_RESID 3 DATA SEQUENCE LFDEVVGAFL KGDAGKYQAI LSWVEEQGGI QVLLEKLQSG GLGAILSTWL DATA SEQUENCE SNQQRNQSVS GEQLESALGT NAVSDLGQKL GVDTSTASSL LAEQLPKIID DATA SEQUENCE ALSPQGEVXX QANNDLLSAG XELLKGKLF 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.926 176.870 0.094 0.000 1.165 3 L CA 0.000 54.884 54.840 0.074 0.000 0.813 3 L CB 0.000 42.098 42.059 0.065 0.000 0.961 4 F N 2.396 122.348 119.950 0.003 0.000 2.075 4 F HA -0.178 4.356 4.527 0.012 0.000 0.297 4 F C 1.902 177.705 175.800 0.005 0.000 1.113 4 F CA 2.550 60.551 58.000 0.001 0.000 1.218 4 F CB 0.070 39.067 39.000 -0.004 0.000 0.984 4 F HN 0.032 nan 8.300 nan 0.000 0.472 5 D N -0.024 120.450 120.400 0.124 0.000 2.178 5 D HA -0.175 4.472 4.640 0.012 0.000 0.202 5 D C 2.154 178.418 176.300 -0.060 0.000 0.974 5 D CA 1.284 55.290 54.000 0.010 0.000 0.841 5 D CB -0.219 40.650 40.800 0.115 0.000 0.953 5 D HN 0.512 nan 8.370 nan 0.000 0.478 6 E N -0.163 120.021 120.200 -0.027 0.000 2.051 6 E HA -0.164 4.193 4.350 0.012 0.000 0.192 6 E C 1.909 178.475 176.600 -0.058 0.000 0.991 6 E CA 0.942 57.325 56.400 -0.029 0.000 0.799 6 E CB 0.150 29.846 29.700 -0.005 0.000 0.748 6 E HN 0.064 nan 8.360 nan 0.000 0.449 7 V N 0.282 120.139 119.914 -0.094 0.000 2.358 7 V HA -0.211 3.915 4.120 0.012 0.000 0.246 7 V C 2.378 178.400 176.094 -0.120 0.000 1.047 7 V CA 1.311 63.554 62.300 -0.095 0.000 1.035 7 V CB -0.186 31.572 31.823 -0.108 0.000 0.658 7 V HN 0.203 nan 8.190 nan 0.000 0.452 8 V N 1.018 120.764 119.914 -0.280 0.000 2.343 8 V HA -0.181 3.946 4.120 0.012 0.000 0.247 8 V C 2.669 178.719 176.094 -0.073 0.000 1.051 8 V CA 2.203 64.351 62.300 -0.254 0.000 1.036 8 V CB -1.458 30.086 31.823 -0.466 0.000 0.654 8 V HN 0.606 nan 8.190 nan 0.000 0.451 9 G N -0.303 108.455 108.800 -0.070 0.000 2.440 9 G HA2 -0.253 3.714 3.960 0.012 0.000 0.218 9 G HA3 -0.253 3.714 3.960 0.012 0.000 0.218 9 G C 1.763 176.662 174.900 -0.002 0.000 1.154 9 G CA 1.157 46.245 45.100 -0.022 0.000 0.767 9 G HN 0.620 nan 8.290 nan 0.000 0.552 10 A N 0.117 122.933 122.820 -0.007 0.000 1.930 10 A HA 0.103 4.430 4.320 0.012 0.000 0.217 10 A C 2.173 179.752 177.584 -0.008 0.000 1.175 10 A CA 1.500 53.528 52.037 -0.016 0.000 0.627 10 A CB -0.522 18.464 19.000 -0.023 0.000 0.815 10 A HN 0.358 nan 8.150 nan 0.000 0.443 11 F N 0.600 120.500 119.950 -0.083 0.000 2.102 11 F HA -0.142 4.392 4.527 0.011 0.000 0.298 11 F C 1.960 177.722 175.800 -0.062 0.000 1.105 11 F CA 1.819 59.774 58.000 -0.074 0.000 1.239 11 F CB -0.225 38.724 39.000 -0.085 0.000 0.991 11 F HN 0.133 nan 8.300 nan 0.000 0.474 12 L N -0.076 121.284 121.223 0.228 0.000 2.141 12 L HA -0.192 4.155 4.340 0.012 0.000 0.209 12 L C 2.432 179.316 176.870 0.023 0.000 1.094 12 L CA 1.527 56.454 54.840 0.145 0.000 0.763 12 L CB -0.671 41.445 42.059 0.096 0.000 0.908 12 L HN 0.117 nan 8.230 nan 0.000 0.437 13 K N 0.108 120.499 120.400 -0.015 0.000 2.155 13 K HA -0.005 4.322 4.320 0.012 0.000 0.203 13 K C 1.372 177.923 176.600 -0.082 0.000 1.052 13 K CA 0.827 57.089 56.287 -0.041 0.000 0.948 13 K CB -0.027 32.450 32.500 -0.039 0.000 0.728 13 K HN 0.280 nan 8.250 nan 0.000 0.448 14 G N 1.517 110.236 108.800 -0.135 0.000 2.634 14 G HA2 -0.393 3.574 3.960 0.012 0.000 0.309 14 G HA3 -0.393 3.574 3.960 0.012 0.000 0.309 14 G C 0.080 174.897 174.900 -0.138 0.000 1.265 14 G CA 0.707 45.703 45.100 -0.173 0.000 0.998 14 G HN 0.618 nan 8.290 nan 0.000 0.551 15 D N 1.242 121.561 120.400 -0.135 0.000 2.427 15 D HA 0.557 5.204 4.640 0.012 0.000 0.224 15 D C 1.096 177.315 176.300 -0.135 0.000 1.157 15 D CA 0.859 54.772 54.000 -0.144 0.000 0.828 15 D CB -0.462 40.239 40.800 -0.165 0.000 0.974 15 D HN 1.080 nan 8.370 nan 0.000 0.498 16 A N 0.079 122.842 122.820 -0.096 0.000 2.540 16 A HA 0.455 4.782 4.320 0.012 0.000 0.239 16 A C 1.744 179.287 177.584 -0.068 0.000 1.061 16 A CA 0.564 52.562 52.037 -0.066 0.000 0.758 16 A CB -0.463 18.514 19.000 -0.039 0.000 0.991 16 A HN 0.922 nan 8.150 nan 0.000 0.502 17 G N 1.807 110.579 108.800 -0.047 0.000 2.179 17 G HA2 -0.357 3.610 3.960 0.012 0.000 0.260 17 G HA3 -0.357 3.610 3.960 0.012 0.000 0.260 17 G C 0.984 175.840 174.900 -0.073 0.000 0.977 17 G CA 1.011 46.093 45.100 -0.030 0.000 0.641 17 G HN 1.343 nan 8.290 nan 0.000 0.533 18 K N -0.897 119.394 120.400 -0.181 0.000 2.103 18 K HA -0.140 4.187 4.320 0.012 0.000 0.207 18 K C 1.914 178.366 176.600 -0.247 0.000 1.048 18 K CA 1.788 57.907 56.287 -0.279 0.000 0.930 18 K CB -0.365 31.873 32.500 -0.437 0.000 0.716 18 K HN 0.371 nan 8.250 nan 0.000 0.444 19 Y N 1.539 121.825 120.300 -0.022 0.000 2.220 19 Y HA -0.130 4.423 4.550 0.004 0.000 0.291 19 Y C 2.824 178.731 175.900 0.012 0.000 1.129 19 Y CA 1.343 59.439 58.100 -0.007 0.000 1.161 19 Y CB -0.773 37.682 38.460 -0.009 0.000 0.997 19 Y HN 0.183 nan 8.280 nan 0.000 0.522 20 Q N 0.661 120.552 119.800 0.153 0.000 2.096 20 Q HA -0.161 4.186 4.340 0.012 0.000 0.204 20 Q C 2.307 178.359 176.000 0.087 0.000 0.982 20 Q CA 1.908 57.771 55.803 0.101 0.000 0.850 20 Q CB -0.575 28.204 28.738 0.068 0.000 0.901 20 Q HN 0.409 nan 8.270 nan 0.000 0.422 21 A N -0.017 122.834 122.820 0.052 0.000 1.902 21 A HA -0.130 4.197 4.320 0.012 0.000 0.217 21 A C 2.158 179.804 177.584 0.103 0.000 1.181 21 A CA 1.501 53.565 52.037 0.045 0.000 0.623 21 A CB -0.709 18.275 19.000 -0.027 0.000 0.818 21 A HN 0.465 nan 8.150 nan 0.000 0.443 22 I N -0.705 119.918 120.570 0.088 0.000 2.226 22 I HA -0.223 3.954 4.170 0.012 0.000 0.245 22 I C 2.198 178.492 176.117 0.295 0.000 1.100 22 I CA 0.750 62.157 61.300 0.178 0.000 1.374 22 I CB -0.298 37.777 38.000 0.125 0.000 1.057 22 I HN 0.211 nan 8.210 nan 0.000 0.413 23 L N 0.166 121.508 121.223 0.199 0.000 2.017 23 L HA -0.201 4.145 4.340 0.012 0.000 0.208 23 L C 2.682 179.636 176.870 0.140 0.000 1.073 23 L CA 1.746 56.679 54.840 0.155 0.000 0.745 23 L CB -1.214 40.912 42.059 0.111 0.000 0.894 23 L HN 0.116 nan 8.230 nan 0.000 0.432 24 S N -1.712 114.073 115.700 0.142 0.000 2.368 24 S HA -0.252 4.225 4.470 0.012 0.000 0.225 24 S C 1.673 176.365 174.600 0.153 0.000 1.030 24 S CA 1.355 59.625 58.200 0.117 0.000 0.999 24 S CB -0.606 62.656 63.200 0.105 0.000 0.844 24 S HN 0.619 nan 8.310 nan 0.000 0.459 25 W N 2.414 123.720 121.300 0.011 0.000 2.358 25 W HA -0.151 4.513 4.660 0.007 0.000 0.303 25 W C 1.833 178.360 176.519 0.013 0.000 1.208 25 W CA 0.985 58.336 57.345 0.009 0.000 1.274 25 W CB -0.629 28.835 29.460 0.006 0.000 1.138 25 W HN -0.003 nan 8.180 nan 0.000 0.515 26 V N 1.383 121.292 119.914 -0.009 0.000 2.287 26 V HA -0.314 3.813 4.120 0.012 0.000 0.248 26 V C 2.475 178.416 176.094 -0.255 0.000 1.053 26 V CA 2.387 64.516 62.300 -0.285 0.000 1.027 26 V CB -0.900 30.906 31.823 -0.027 0.000 0.646 26 V HN 0.119 nan 8.190 nan 0.000 0.447 27 E N -0.016 120.117 120.200 -0.112 0.000 2.106 27 E HA -0.188 4.169 4.350 0.012 0.000 0.192 27 E C 2.209 178.740 176.600 -0.116 0.000 0.984 27 E CA 1.075 57.422 56.400 -0.089 0.000 0.806 27 E CB -0.270 29.410 29.700 -0.032 0.000 0.750 27 E HN 0.698 nan 8.360 nan 0.000 0.458 28 E N 0.463 120.589 120.200 -0.123 0.000 2.150 28 E HA -0.134 4.223 4.350 0.012 0.000 0.193 28 E C 1.774 178.267 176.600 -0.180 0.000 0.985 28 E CA 0.541 56.876 56.400 -0.110 0.000 0.814 28 E CB 0.082 29.752 29.700 -0.050 0.000 0.752 28 E HN 0.153 nan 8.360 nan 0.000 0.466 29 Q N -0.723 118.872 119.800 -0.341 0.000 2.472 29 Q HA 0.004 4.351 4.340 0.012 0.000 0.208 29 Q C 1.193 177.055 176.000 -0.230 0.000 0.958 29 Q CA 0.970 56.556 55.803 -0.361 0.000 0.932 29 Q CB 1.056 29.383 28.738 -0.687 0.000 1.007 29 Q HN 0.447 nan 8.270 nan 0.000 0.508 30 G N -0.758 107.934 108.800 -0.181 0.000 2.168 30 G HA2 -0.022 3.945 3.960 0.012 0.000 0.197 30 G HA3 -0.022 3.945 3.960 0.012 0.000 0.197 30 G C 0.395 175.231 174.900 -0.106 0.000 0.997 30 G CA 0.009 45.039 45.100 -0.117 0.000 0.658 30 G HN 0.765 nan 8.290 nan 0.000 0.513 31 G N -1.459 107.260 108.800 -0.135 0.000 2.570 31 G HA2 0.217 4.184 3.960 0.012 0.000 0.686 31 G HA3 0.217 4.184 3.960 0.012 0.000 0.686 31 G C 0.554 175.396 174.900 -0.096 0.000 1.257 31 G CA -0.015 45.026 45.100 -0.098 0.000 0.846 31 G HN 1.345 nan 8.290 nan 0.000 0.627 32 I N 0.256 120.792 120.570 -0.056 0.000 2.335 32 I HA -0.120 4.057 4.170 0.012 0.000 0.251 32 I C 2.650 178.756 176.117 -0.017 0.000 1.129 32 I CA 2.769 64.053 61.300 -0.027 0.000 1.402 32 I CB -0.208 37.797 38.000 0.009 0.000 1.069 32 I HN 0.701 nan 8.210 nan 0.000 0.424 33 Q N 0.082 119.869 119.800 -0.021 0.000 2.135 33 Q HA -0.154 4.193 4.340 0.012 0.000 0.204 33 Q C 2.181 178.167 176.000 -0.024 0.000 0.981 33 Q CA 2.227 58.021 55.803 -0.016 0.000 0.856 33 Q CB -0.533 28.195 28.738 -0.017 0.000 0.902 33 Q HN 0.448 nan 8.270 nan 0.000 0.425 34 V N 0.268 120.154 119.914 -0.047 0.000 2.332 34 V HA -0.275 3.852 4.120 0.012 0.000 0.248 34 V C 2.269 178.337 176.094 -0.043 0.000 1.055 34 V CA 1.798 64.066 62.300 -0.054 0.000 1.038 34 V CB -0.599 31.171 31.823 -0.088 0.000 0.651 34 V HN 0.375 nan 8.190 nan 0.000 0.450 35 L N -0.904 120.289 121.223 -0.050 0.000 2.056 35 L HA -0.154 4.193 4.340 0.012 0.000 0.207 35 L C 2.433 179.327 176.870 0.039 0.000 1.078 35 L CA 1.388 56.224 54.840 -0.006 0.000 0.749 35 L CB -0.579 41.480 42.059 0.001 0.000 0.901 35 L HN 0.299 nan 8.230 nan 0.000 0.433 36 L N -0.261 120.983 121.223 0.035 0.000 2.012 36 L HA -0.237 4.110 4.340 0.012 0.000 0.210 36 L C 2.525 179.403 176.870 0.013 0.000 1.073 36 L CA 1.469 56.333 54.840 0.039 0.000 0.748 36 L CB -0.537 41.542 42.059 0.034 0.000 0.891 36 L HN 0.291 nan 8.230 nan 0.000 0.431 37 E N 0.036 120.238 120.200 0.002 0.000 2.110 37 E HA -0.214 4.143 4.350 0.012 0.000 0.193 37 E C 2.207 178.806 176.600 -0.002 0.000 0.988 37 E CA 1.048 57.445 56.400 -0.005 0.000 0.804 37 E CB 0.034 29.728 29.700 -0.010 0.000 0.745 37 E HN 0.412 nan 8.360 nan 0.000 0.458 38 K N 0.485 120.889 120.400 0.007 0.000 2.097 38 K HA -0.091 4.236 4.320 0.012 0.000 0.205 38 K C 2.191 178.804 176.600 0.021 0.000 1.050 38 K CA 0.800 57.097 56.287 0.017 0.000 0.938 38 K CB -0.084 32.434 32.500 0.030 0.000 0.718 38 K HN 0.115 nan 8.250 nan 0.000 0.442 39 L N 1.085 122.324 121.223 0.028 0.000 2.046 39 L HA -0.249 4.098 4.340 0.012 0.000 0.208 39 L C 2.536 179.389 176.870 -0.029 0.000 1.077 39 L CA 1.451 56.296 54.840 0.009 0.000 0.747 39 L CB -0.417 41.647 42.059 0.008 0.000 0.896 39 L HN 0.262 nan 8.230 nan 0.000 0.432 40 Q N -0.372 119.410 119.800 -0.030 0.000 2.046 40 Q HA -0.168 4.179 4.340 0.012 0.000 0.200 40 Q C 2.423 178.406 176.000 -0.028 0.000 0.975 40 Q CA 1.892 57.672 55.803 -0.039 0.000 0.836 40 Q CB -0.133 28.584 28.738 -0.034 0.000 0.896 40 Q HN 0.592 nan 8.270 nan 0.000 0.428 41 S N -0.532 115.159 115.700 -0.016 0.000 2.474 41 S HA -0.041 4.436 4.470 0.012 0.000 0.235 41 S C 1.675 176.270 174.600 -0.008 0.000 0.997 41 S CA 0.860 59.054 58.200 -0.011 0.000 0.949 41 S CB -0.057 63.139 63.200 -0.006 0.000 0.766 41 S HN 0.392 nan 8.310 nan 0.000 0.517 42 G N -0.171 108.625 108.800 -0.006 0.000 3.284 42 G HA2 0.470 4.436 3.960 0.012 0.000 0.236 42 G HA3 0.470 4.436 3.960 0.012 0.000 0.236 42 G C 0.954 175.847 174.900 -0.010 0.000 1.158 42 G CA -0.074 45.025 45.100 -0.001 0.000 0.774 42 G HN 1.285 nan 8.290 nan 0.000 0.545 43 G N -0.036 108.750 108.800 -0.023 0.000 2.157 43 G HA2 -0.256 3.711 3.960 0.012 0.000 0.248 43 G HA3 -0.256 3.711 3.960 0.012 0.000 0.248 43 G C 0.866 175.736 174.900 -0.051 0.000 0.979 43 G CA 0.311 45.392 45.100 -0.032 0.000 0.650 43 G HN 0.464 nan 8.290 nan 0.000 0.529 44 L N 0.968 122.150 121.223 -0.069 0.000 2.741 44 L HA 0.314 4.661 4.340 0.012 0.000 0.237 44 L C 2.533 179.291 176.870 -0.188 0.000 1.178 44 L CA 0.479 55.246 54.840 -0.122 0.000 0.973 44 L CB -0.075 41.915 42.059 -0.115 0.000 1.255 44 L HN 0.261 nan 8.230 nan 0.000 0.498 45 G N 0.498 109.216 108.800 -0.136 0.000 2.440 45 G HA2 -0.306 3.661 3.960 0.012 0.000 0.218 45 G HA3 -0.306 3.661 3.960 0.012 0.000 0.218 45 G C 1.709 176.504 174.900 -0.175 0.000 1.154 45 G CA 1.019 46.033 45.100 -0.143 0.000 0.767 45 G HN 0.472 nan 8.290 nan 0.000 0.552 46 A N 0.625 123.355 122.820 -0.151 0.000 1.873 46 A HA 0.112 4.439 4.320 0.012 0.000 0.215 46 A C 2.410 179.862 177.584 -0.220 0.000 1.186 46 A CA 1.195 53.146 52.037 -0.144 0.000 0.616 46 A CB -0.332 18.611 19.000 -0.095 0.000 0.823 46 A HN 0.363 nan 8.150 nan 0.000 0.442 47 I N -0.656 119.746 120.570 -0.280 0.000 2.163 47 I HA -0.249 3.928 4.170 0.012 0.000 0.243 47 I C 2.448 178.008 176.117 -0.928 0.000 1.085 47 I CA 1.387 62.421 61.300 -0.443 0.000 1.347 47 I CB -0.300 37.488 38.000 -0.354 0.000 1.044 47 I HN 0.420 nan 8.210 nan 0.000 0.408 48 L N 1.064 121.740 121.223 -0.912 0.000 2.042 48 L HA -0.246 4.101 4.340 0.012 0.000 0.210 48 L C 2.741 179.332 176.870 -0.464 0.000 1.076 48 L CA 2.386 56.668 54.840 -0.929 0.000 0.749 48 L CB -0.846 40.928 42.059 -0.476 0.000 0.893 48 L HN 0.391 nan 8.230 nan 0.000 0.432 49 S N -1.864 113.660 115.700 -0.293 0.000 2.419 49 S HA -0.221 4.256 4.470 0.012 0.000 0.235 49 S C 1.981 176.530 174.600 -0.085 0.000 1.019 49 S CA 1.533 59.651 58.200 -0.137 0.000 0.982 49 S CB -1.534 61.605 63.200 -0.101 0.000 0.789 49 S HN 0.729 nan 8.310 nan 0.000 0.490 50 T N -2.443 112.030 114.554 -0.136 0.000 2.951 50 T HA -0.011 4.346 4.350 0.012 0.000 0.268 50 T C 1.475 176.288 174.700 0.189 0.000 1.073 50 T CA 0.623 62.729 62.100 0.009 0.000 1.134 50 T CB -0.579 68.305 68.868 0.027 0.000 0.884 50 T HN 0.535 nan 8.240 nan 0.000 0.479 51 W N 1.391 122.698 121.300 0.012 0.000 2.418 51 W HA 0.369 5.038 4.660 0.014 0.000 0.292 51 W C 2.132 178.658 176.519 0.011 0.000 1.213 51 W CA -0.609 56.744 57.345 0.014 0.000 1.283 51 W CB -1.252 28.219 29.460 0.018 0.000 1.119 51 W HN 0.294 nan 8.180 nan 0.000 0.542 52 L N 1.030 122.381 121.223 0.214 0.000 2.141 52 L HA -0.074 4.273 4.340 0.012 0.000 0.209 52 L C 1.477 178.397 176.870 0.084 0.000 1.094 52 L CA 0.836 55.749 54.840 0.122 0.000 0.763 52 L CB -1.167 40.931 42.059 0.066 0.000 0.908 52 L HN -0.182 nan 8.230 nan 0.000 0.437 53 S N 1.042 116.788 115.700 0.075 0.000 2.558 53 S HA -0.032 4.445 4.470 0.012 0.000 0.288 53 S C 0.750 175.384 174.600 0.056 0.000 1.318 53 S CA -0.148 58.083 58.200 0.053 0.000 1.056 53 S CB 0.456 63.682 63.200 0.043 0.000 0.853 53 S HN 0.423 nan 8.310 nan 0.000 0.505 54 N N 1.146 119.870 118.700 0.040 0.000 2.270 54 N HA -0.036 4.711 4.740 0.012 0.000 0.198 54 N C 1.116 176.645 175.510 0.031 0.000 1.117 54 N CA 0.151 53.222 53.050 0.035 0.000 0.845 54 N CB -0.132 38.371 38.487 0.028 0.000 0.980 54 N HN 0.862 nan 8.380 nan 0.000 0.486 55 Q N -1.169 118.650 119.800 0.031 0.000 2.431 55 Q HA 0.112 4.459 4.340 0.012 0.000 0.244 55 Q C 0.276 176.295 176.000 0.032 0.000 0.880 55 Q CA 0.012 55.832 55.803 0.027 0.000 0.954 55 Q CB 0.205 28.956 28.738 0.021 0.000 1.105 55 Q HN 0.399 nan 8.270 nan 0.000 0.558 56 Q N 1.216 121.041 119.800 0.041 0.000 2.260 56 Q HA 0.329 4.676 4.340 0.012 0.000 0.242 56 Q C -0.724 175.315 176.000 0.064 0.000 0.932 56 Q CA -0.489 55.343 55.803 0.048 0.000 0.891 56 Q CB 1.419 30.186 28.738 0.049 0.000 1.222 56 Q HN 0.107 nan 8.270 nan 0.000 0.453 57 R N 1.961 122.499 120.500 0.063 0.000 2.539 57 R HA 0.157 4.504 4.340 0.012 0.000 0.275 57 R C -0.495 175.879 176.300 0.123 0.000 1.077 57 R CA -0.543 55.601 56.100 0.073 0.000 1.097 57 R CB 0.417 30.749 30.300 0.054 0.000 1.018 57 R HN 0.592 nan 8.270 nan 0.000 0.483 58 N N 2.836 121.622 118.700 0.143 0.000 2.440 58 N HA -0.074 4.673 4.740 0.012 0.000 0.265 58 N C -0.206 175.465 175.510 0.269 0.000 1.239 58 N CA 0.359 53.574 53.050 0.274 0.000 0.909 58 N CB 0.624 39.160 38.487 0.082 0.000 1.066 58 N HN 0.458 nan 8.380 nan 0.000 0.474 59 Q N 1.431 121.445 119.800 0.356 0.000 2.337 59 Q HA 0.072 4.419 4.340 0.012 0.000 0.270 59 Q C -0.060 176.156 176.000 0.360 0.000 1.002 59 Q CA -0.389 55.572 55.803 0.263 0.000 0.888 59 Q CB 0.566 29.389 28.738 0.142 0.000 1.222 59 Q HN 0.703 nan 8.270 nan 0.000 0.400 60 S N 2.100 117.922 115.700 0.203 0.000 2.579 60 S HA 0.361 4.838 4.470 0.012 0.000 0.275 60 S C -0.267 174.463 174.600 0.216 0.000 1.345 60 S CA -0.903 57.401 58.200 0.173 0.000 1.031 60 S CB 1.539 64.794 63.200 0.092 0.000 0.892 60 S HN 0.514 nan 8.310 nan 0.000 0.529 61 V N 1.588 121.630 119.914 0.213 0.000 2.925 61 V HA 0.711 4.838 4.120 0.012 0.000 0.311 61 V C -0.105 176.059 176.094 0.118 0.000 1.104 61 V CA -0.302 62.122 62.300 0.207 0.000 0.954 61 V CB 2.359 34.412 31.823 0.383 0.000 1.022 61 V HN 1.355 nan 8.190 nan 0.000 0.427 62 S N 3.765 119.518 115.700 0.088 0.000 2.646 62 S HA 0.529 5.006 4.470 0.012 0.000 0.276 62 S C 1.281 175.910 174.600 0.048 0.000 1.222 62 S CA 0.120 58.352 58.200 0.052 0.000 1.014 62 S CB 1.437 64.659 63.200 0.038 0.000 0.991 62 S HN 1.474 nan 8.310 nan 0.000 0.533 63 G N 0.617 109.431 108.800 0.022 0.000 2.440 63 G HA2 -0.183 3.784 3.960 0.012 0.000 0.218 63 G HA3 -0.183 3.784 3.960 0.012 0.000 0.218 63 G C 1.135 176.047 174.900 0.020 0.000 1.154 63 G CA 0.837 45.943 45.100 0.011 0.000 0.767 63 G HN 0.854 nan 8.290 nan 0.000 0.552 64 E N -0.057 120.155 120.200 0.019 0.000 2.077 64 E HA -0.160 4.196 4.350 0.012 0.000 0.193 64 E C 2.680 179.299 176.600 0.033 0.000 0.989 64 E CA 1.017 57.430 56.400 0.021 0.000 0.800 64 E CB -0.103 29.606 29.700 0.016 0.000 0.746 64 E HN 0.544 nan 8.360 nan 0.000 0.452 65 Q N 0.191 120.017 119.800 0.043 0.000 2.084 65 Q HA -0.138 4.209 4.340 0.012 0.000 0.202 65 Q C 2.332 178.373 176.000 0.067 0.000 0.978 65 Q CA 0.979 56.813 55.803 0.052 0.000 0.844 65 Q CB 0.002 28.777 28.738 0.062 0.000 0.898 65 Q HN 0.317 nan 8.270 nan 0.000 0.426 66 L N 0.265 121.538 121.223 0.083 0.000 2.072 66 L HA -0.165 4.182 4.340 0.012 0.000 0.205 66 L C 2.436 179.357 176.870 0.084 0.000 1.079 66 L CA 1.040 55.942 54.840 0.103 0.000 0.752 66 L CB -0.395 41.730 42.059 0.111 0.000 0.906 66 L HN 0.313 nan 8.230 nan 0.000 0.436 67 E N -0.066 120.168 120.200 0.057 0.000 2.118 67 E HA -0.207 4.150 4.350 0.012 0.000 0.195 67 E C 2.216 178.847 176.600 0.052 0.000 0.992 67 E CA 1.417 57.847 56.400 0.050 0.000 0.804 67 E CB 0.169 29.886 29.700 0.029 0.000 0.741 67 E HN 0.355 nan 8.360 nan 0.000 0.458 68 S N -0.017 115.710 115.700 0.045 0.000 2.356 68 S HA -0.137 4.340 4.470 0.012 0.000 0.223 68 S C 1.923 176.548 174.600 0.042 0.000 1.032 68 S CA 1.082 59.304 58.200 0.037 0.000 1.005 68 S CB -0.109 63.109 63.200 0.030 0.000 0.867 68 S HN 0.464 nan 8.310 nan 0.000 0.449 69 A N 0.801 123.653 122.820 0.053 0.000 1.898 69 A HA 0.209 4.536 4.320 0.012 0.000 0.214 69 A C 1.992 179.616 177.584 0.065 0.000 1.183 69 A CA 0.761 52.829 52.037 0.052 0.000 0.622 69 A CB -0.420 18.613 19.000 0.054 0.000 0.824 69 A HN 0.439 nan 8.150 nan 0.000 0.444 70 L N -1.250 120.029 121.223 0.093 0.000 2.375 70 L HA 0.283 4.630 4.340 0.012 0.000 0.215 70 L C 1.167 178.100 176.870 0.105 0.000 1.108 70 L CA 0.499 55.411 54.840 0.120 0.000 0.830 70 L CB -0.583 41.595 42.059 0.199 0.000 0.959 70 L HN 0.592 nan 8.230 nan 0.000 0.457 71 G N -0.555 108.296 108.800 0.085 0.000 2.712 71 G HA2 -0.205 3.762 3.960 0.012 0.000 0.686 71 G HA3 -0.205 3.762 3.960 0.012 0.000 0.686 71 G C 0.291 175.238 174.900 0.078 0.000 1.181 71 G CA -0.276 44.866 45.100 0.070 0.000 0.762 71 G HN -0.033 nan 8.290 nan 0.000 0.641 72 T N 1.088 115.676 114.554 0.056 0.000 2.720 72 T HA -0.188 4.169 4.350 0.012 0.000 0.268 72 T C 2.319 177.055 174.700 0.061 0.000 1.037 72 T CA 1.983 64.112 62.100 0.049 0.000 1.144 72 T CB -0.242 68.645 68.868 0.032 0.000 0.864 72 T HN 0.610 nan 8.240 nan 0.000 0.444 73 N N 1.232 119.971 118.700 0.065 0.000 2.084 73 N HA -0.032 4.715 4.740 0.012 0.000 0.190 73 N C 1.976 177.561 175.510 0.125 0.000 1.030 73 N CA 1.529 54.624 53.050 0.075 0.000 0.849 73 N CB -0.571 37.951 38.487 0.059 0.000 1.012 73 N HN 0.381 nan 8.380 nan 0.000 0.423 74 A N 0.034 122.950 122.820 0.160 0.000 1.883 74 A HA -0.123 4.204 4.320 0.012 0.000 0.217 74 A C 2.458 180.287 177.584 0.408 0.000 1.186 74 A CA 1.933 54.149 52.037 0.299 0.000 0.624 74 A CB -0.987 18.177 19.000 0.274 0.000 0.822 74 A HN 0.163 nan 8.150 nan 0.000 0.444 75 V N 0.900 120.944 119.914 0.216 0.000 2.358 75 V HA -0.225 3.902 4.120 0.012 0.000 0.246 75 V C 2.988 179.067 176.094 -0.025 0.000 1.047 75 V CA 2.286 64.614 62.300 0.046 0.000 1.035 75 V CB -0.970 30.860 31.823 0.011 0.000 0.658 75 V HN 0.836 nan 8.190 nan 0.000 0.452 76 S N 0.074 115.792 115.700 0.030 0.000 2.382 76 S HA -0.263 4.214 4.470 0.012 0.000 0.228 76 S C 1.651 176.267 174.600 0.027 0.000 1.027 76 S CA 1.661 59.868 58.200 0.011 0.000 0.991 76 S CB -0.570 62.645 63.200 0.025 0.000 0.823 76 S HN 0.569 nan 8.310 nan 0.000 0.469 77 D N 1.565 122.031 120.400 0.110 0.000 2.104 77 D HA -0.066 4.581 4.640 0.012 0.000 0.194 77 D C 1.883 178.242 176.300 0.099 0.000 0.994 77 D CA 1.181 55.284 54.000 0.172 0.000 0.830 77 D CB -0.581 40.420 40.800 0.335 0.000 0.959 77 D HN 0.417 nan 8.370 nan 0.000 0.452 78 L N 0.797 121.939 121.223 -0.135 0.000 2.056 78 L HA 0.033 4.380 4.340 0.012 0.000 0.207 78 L C 2.199 178.921 176.870 -0.248 0.000 1.078 78 L CA 2.086 56.641 54.840 -0.475 0.000 0.749 78 L CB -0.964 40.365 42.059 -1.216 0.000 0.901 78 L HN 0.056 nan 8.230 nan 0.000 0.433 79 G N -1.338 107.347 108.800 -0.192 0.000 2.446 79 G HA2 -0.348 3.619 3.960 0.012 0.000 0.217 79 G HA3 -0.348 3.619 3.960 0.012 0.000 0.217 79 G C 1.505 176.358 174.900 -0.078 0.000 1.168 79 G CA 0.928 45.952 45.100 -0.128 0.000 0.771 79 G HN 0.467 nan 8.290 nan 0.000 0.551 80 Q N -0.161 119.613 119.800 -0.043 0.000 2.124 80 Q HA 0.015 4.362 4.340 0.012 0.000 0.202 80 Q C 2.456 178.447 176.000 -0.014 0.000 0.977 80 Q CA 1.529 57.323 55.803 -0.016 0.000 0.850 80 Q CB -0.159 28.585 28.738 0.010 0.000 0.901 80 Q HN 0.563 nan 8.270 nan 0.000 0.429 81 K N 0.004 120.397 120.400 -0.011 0.000 2.103 81 K HA -0.138 4.189 4.320 0.012 0.000 0.207 81 K C 1.430 178.012 176.600 -0.029 0.000 1.048 81 K CA 1.098 57.384 56.287 -0.003 0.000 0.930 81 K CB -0.010 32.502 32.500 0.020 0.000 0.716 81 K HN 0.218 nan 8.250 nan 0.000 0.444 82 L N -0.839 120.347 121.223 -0.062 0.000 2.509 82 L HA 0.150 4.497 4.340 0.012 0.000 0.222 82 L C 1.239 178.073 176.870 -0.061 0.000 1.123 82 L CA 0.484 55.280 54.840 -0.074 0.000 0.856 82 L CB 0.223 42.215 42.059 -0.111 0.000 0.985 82 L HN 0.561 nan 8.230 nan 0.000 0.456 83 G N 0.689 109.460 108.800 -0.049 0.000 2.159 83 G HA2 -0.251 3.716 3.960 0.012 0.000 0.256 83 G HA3 -0.251 3.716 3.960 0.012 0.000 0.256 83 G C 0.274 175.146 174.900 -0.046 0.000 0.977 83 G CA 0.257 45.333 45.100 -0.039 0.000 0.652 83 G HN 0.270 nan 8.290 nan 0.000 0.531 84 V N -1.743 118.134 119.914 -0.061 0.000 3.093 84 V HA 0.836 4.963 4.120 0.012 0.000 0.320 84 V C 0.529 176.588 176.094 -0.059 0.000 1.093 84 V CA -0.595 61.666 62.300 -0.064 0.000 1.016 84 V CB 1.787 33.559 31.823 -0.084 0.000 1.096 84 V HN 0.426 nan 8.190 nan 0.000 0.452 85 D N 0.490 120.858 120.400 -0.054 0.000 2.360 85 D HA 0.070 4.717 4.640 0.012 0.000 0.242 85 D C 0.798 177.064 176.300 -0.057 0.000 1.184 85 D CA 0.172 54.145 54.000 -0.045 0.000 0.930 85 D CB 1.457 42.235 40.800 -0.036 0.000 1.161 85 D HN 0.596 nan 8.370 nan 0.000 0.447 86 T N 0.709 115.236 114.554 -0.045 0.000 2.788 86 T HA -0.131 4.226 4.350 0.012 0.000 0.268 86 T C 2.003 176.670 174.700 -0.055 0.000 1.044 86 T CA 1.399 63.470 62.100 -0.049 0.000 1.139 86 T CB -0.174 68.679 68.868 -0.025 0.000 0.867 86 T HN 0.397 nan 8.240 nan 0.000 0.454 87 S N 0.740 116.413 115.700 -0.045 0.000 2.368 87 S HA -0.091 4.386 4.470 0.012 0.000 0.224 87 S C 2.403 176.967 174.600 -0.060 0.000 1.029 87 S CA 1.265 59.440 58.200 -0.043 0.000 0.988 87 S CB -0.506 62.675 63.200 -0.032 0.000 0.838 87 S HN 0.531 nan 8.310 nan 0.000 0.462 88 T N 2.282 116.795 114.554 -0.068 0.000 2.746 88 T HA -0.047 4.310 4.350 0.012 0.000 0.267 88 T C 2.096 176.729 174.700 -0.113 0.000 1.039 88 T CA 1.229 63.278 62.100 -0.085 0.000 1.142 88 T CB -0.466 68.351 68.868 -0.086 0.000 0.866 88 T HN 0.444 nan 8.240 nan 0.000 0.444 89 A N 1.361 124.103 122.820 -0.129 0.000 1.933 89 A HA -0.096 4.231 4.320 0.012 0.000 0.218 89 A C 2.586 180.061 177.584 -0.181 0.000 1.175 89 A CA 1.943 53.868 52.037 -0.187 0.000 0.628 89 A CB -0.776 18.095 19.000 -0.216 0.000 0.814 89 A HN 0.460 nan 8.150 nan 0.000 0.444 90 S N 0.043 115.670 115.700 -0.122 0.000 2.383 90 S HA -0.094 4.383 4.470 0.012 0.000 0.227 90 S C 2.221 176.776 174.600 -0.075 0.000 1.026 90 S CA 1.333 59.481 58.200 -0.086 0.000 0.981 90 S CB -0.252 62.922 63.200 -0.043 0.000 0.818 90 S HN 0.611 nan 8.310 nan 0.000 0.472 91 S N 1.667 117.321 115.700 -0.076 0.000 2.383 91 S HA 0.002 4.479 4.470 0.012 0.000 0.227 91 S C 1.813 176.360 174.600 -0.089 0.000 1.026 91 S CA 0.755 58.914 58.200 -0.068 0.000 0.981 91 S CB -0.408 62.754 63.200 -0.064 0.000 0.818 91 S HN 0.380 nan 8.310 nan 0.000 0.472 92 L N 1.958 123.109 121.223 -0.121 0.000 2.012 92 L HA -0.032 4.315 4.340 0.012 0.000 0.210 92 L C 1.924 178.711 176.870 -0.139 0.000 1.073 92 L CA 1.708 56.460 54.840 -0.146 0.000 0.748 92 L CB -0.628 41.317 42.059 -0.189 0.000 0.891 92 L HN 0.275 nan 8.230 nan 0.000 0.431 93 L N -0.603 120.531 121.223 -0.149 0.000 2.083 93 L HA -0.154 4.193 4.340 0.012 0.000 0.209 93 L C 2.655 179.477 176.870 -0.080 0.000 1.083 93 L CA 1.063 55.833 54.840 -0.117 0.000 0.752 93 L CB -0.872 41.114 42.059 -0.122 0.000 0.899 93 L HN 0.406 nan 8.230 nan 0.000 0.433 94 A N -0.247 122.537 122.820 -0.060 0.000 1.972 94 A HA -0.234 4.093 4.320 0.012 0.000 0.219 94 A C 2.188 179.721 177.584 -0.085 0.000 1.169 94 A CA 1.862 53.876 52.037 -0.039 0.000 0.635 94 A CB -0.319 18.676 19.000 -0.008 0.000 0.810 94 A HN 0.391 nan 8.150 nan 0.000 0.446 95 E N -0.518 119.629 120.200 -0.089 0.000 2.051 95 E HA -0.115 4.242 4.350 0.012 0.000 0.189 95 E C 2.129 178.658 176.600 -0.117 0.000 0.979 95 E CA 1.397 57.741 56.400 -0.093 0.000 0.803 95 E CB -0.130 29.526 29.700 -0.074 0.000 0.761 95 E HN 0.514 nan 8.360 nan 0.000 0.451 96 Q N -0.394 119.346 119.800 -0.101 0.000 2.259 96 Q HA 0.049 4.396 4.340 0.012 0.000 0.201 96 Q C 2.205 178.141 176.000 -0.107 0.000 0.938 96 Q CA 0.344 56.113 55.803 -0.057 0.000 0.872 96 Q CB -0.310 28.433 28.738 0.008 0.000 0.971 96 Q HN 0.272 nan 8.270 nan 0.000 0.494 97 L N 1.901 123.039 121.223 -0.142 0.000 2.042 97 L HA -0.102 4.245 4.340 0.012 0.000 0.210 97 L C -0.948 175.670 176.870 -0.420 0.000 1.076 97 L CA 1.980 56.726 54.840 -0.156 0.000 0.749 97 L CB -1.360 40.674 42.059 -0.042 0.000 0.893 97 L HN 0.079 nan 8.230 nan 0.000 0.432 98 P HA -0.163 nan 4.420 nan 0.000 0.217 98 P C 1.294 178.243 177.300 -0.586 0.000 1.150 98 P CA 1.619 63.905 63.100 -1.357 0.000 0.832 98 P CB -0.026 30.747 31.700 -1.545 0.000 0.787 99 K N -0.766 119.428 120.400 -0.344 0.000 2.097 99 K HA -0.033 4.294 4.320 0.012 0.000 0.205 99 K C 2.080 178.616 176.600 -0.107 0.000 1.050 99 K CA 1.052 57.235 56.287 -0.172 0.000 0.938 99 K CB -0.533 31.902 32.500 -0.108 0.000 0.718 99 K HN 0.164 nan 8.250 nan 0.000 0.442 100 I N 1.058 121.574 120.570 -0.090 0.000 2.202 100 I HA -0.273 3.904 4.170 0.012 0.000 0.242 100 I C 2.234 178.349 176.117 -0.003 0.000 1.091 100 I CA 1.297 62.580 61.300 -0.027 0.000 1.368 100 I CB -0.187 37.825 38.000 0.020 0.000 1.058 100 I HN 0.091 nan 8.210 nan 0.000 0.410 101 I N 0.429 121.000 120.570 0.003 0.000 2.252 101 I HA -0.295 3.882 4.170 0.012 0.000 0.245 101 I C 2.265 178.436 176.117 0.090 0.000 1.102 101 I CA 1.382 62.739 61.300 0.096 0.000 1.385 101 I CB -0.428 37.720 38.000 0.246 0.000 1.064 101 I HN 0.272 nan 8.210 nan 0.000 0.414 102 D N 1.249 121.679 120.400 0.051 0.000 2.104 102 D HA -0.190 4.457 4.640 0.012 0.000 0.194 102 D C 2.179 178.496 176.300 0.029 0.000 0.994 102 D CA 1.739 55.773 54.000 0.056 0.000 0.830 102 D CB 0.029 40.836 40.800 0.011 0.000 0.959 102 D HN 0.281 nan 8.370 nan 0.000 0.452 103 A N 0.048 122.868 122.820 0.002 0.000 1.972 103 A HA -0.078 4.249 4.320 0.012 0.000 0.219 103 A C 2.385 179.972 177.584 0.005 0.000 1.169 103 A CA 0.952 52.986 52.037 -0.006 0.000 0.635 103 A CB -0.718 18.266 19.000 -0.027 0.000 0.810 103 A HN 0.393 nan 8.150 nan 0.000 0.446 104 L N 0.298 121.531 121.223 0.017 0.000 2.610 104 L HA 0.006 4.353 4.340 0.012 0.000 0.232 104 L C 0.850 177.736 176.870 0.027 0.000 1.149 104 L CA 0.820 55.673 54.840 0.021 0.000 0.872 104 L CB -0.001 42.076 42.059 0.030 0.000 0.992 104 L HN 0.481 nan 8.230 nan 0.000 0.447 105 S N -2.479 113.241 115.700 0.034 0.000 2.474 105 S HA 0.285 4.762 4.470 0.012 0.000 0.224 105 S C -1.772 172.847 174.600 0.031 0.000 1.209 105 S CA -0.881 57.341 58.200 0.037 0.000 1.212 105 S CB 0.304 63.538 63.200 0.057 0.000 1.137 105 S HN -0.040 nan 8.310 nan 0.000 0.446 106 P HA -0.158 nan 4.420 nan 0.000 0.220 106 P C 1.269 178.579 177.300 0.017 0.000 1.148 106 P CA 1.164 64.275 63.100 0.018 0.000 0.803 106 P CB 0.064 31.771 31.700 0.011 0.000 0.782 107 Q N -0.570 119.239 119.800 0.014 0.000 2.360 107 Q HA 0.151 4.498 4.340 0.012 0.000 0.202 107 Q C 1.164 177.173 176.000 0.015 0.000 0.915 107 Q CA 1.040 56.850 55.803 0.012 0.000 0.943 107 Q CB -0.697 28.045 28.738 0.006 0.000 1.064 107 Q HN 0.269 nan 8.270 nan 0.000 0.511 108 G N 1.017 109.831 108.800 0.022 0.000 2.175 108 G HA2 -0.276 3.691 3.960 0.012 0.000 0.244 108 G HA3 -0.276 3.691 3.960 0.012 0.000 0.244 108 G C -0.223 174.693 174.900 0.026 0.000 0.982 108 G CA 0.301 45.417 45.100 0.026 0.000 0.641 108 G HN 0.643 nan 8.290 nan 0.000 0.527 109 E N -0.783 119.432 120.200 0.024 0.000 2.433 109 E HA 0.736 5.093 4.350 0.012 0.000 0.278 109 E C -0.114 176.501 176.600 0.026 0.000 0.976 109 E CA -1.107 55.307 56.400 0.024 0.000 0.793 109 E CB 1.845 31.552 29.700 0.013 0.000 1.311 109 E HN 0.220 nan 8.360 nan 0.000 0.460 114 A N 3.383 126.200 122.820 -0.005 0.000 1.908 114 A HA -0.212 4.115 4.320 0.012 0.000 0.218 114 A C 1.478 179.060 177.584 -0.004 0.000 1.181 114 A CA 2.229 54.265 52.037 -0.001 0.000 0.627 114 A CB -0.603 18.401 19.000 0.006 0.000 0.818 114 A HN 0.811 nan 8.150 nan 0.000 0.445 115 N N -0.292 118.403 118.700 -0.008 0.000 2.270 115 N HA -0.066 4.681 4.740 0.012 0.000 0.181 115 N C 1.448 176.948 175.510 -0.018 0.000 1.016 115 N CA 1.729 54.770 53.050 -0.014 0.000 0.870 115 N CB -0.394 38.084 38.487 -0.015 0.000 0.979 115 N HN 0.706 nan 8.380 nan 0.000 0.431 116 N N -1.305 117.387 118.700 -0.014 0.000 2.220 116 N HA -0.030 4.717 4.740 0.012 0.000 0.182 116 N C -0.560 174.943 175.510 -0.013 0.000 1.023 116 N CA 0.687 53.728 53.050 -0.015 0.000 0.856 116 N CB 0.232 38.712 38.487 -0.013 0.000 0.997 116 N HN 0.118 nan 8.380 nan 0.000 0.429 117 D N -0.470 119.924 120.400 -0.010 0.000 2.479 117 D HA 0.148 4.795 4.640 0.012 0.000 0.246 117 D C 0.058 176.356 176.300 -0.004 0.000 1.336 117 D CA -0.410 53.585 54.000 -0.007 0.000 0.967 117 D CB 1.253 42.050 40.800 -0.006 0.000 1.275 117 D HN -0.151 nan 8.370 nan 0.000 0.577 118 L N 4.262 125.484 121.223 -0.001 0.000 2.017 118 L HA 0.008 4.355 4.340 0.012 0.000 0.208 118 L C 1.769 178.643 176.870 0.007 0.000 1.073 118 L CA 1.616 56.459 54.840 0.005 0.000 0.745 118 L CB -0.706 41.361 42.059 0.014 0.000 0.894 118 L HN 0.665 nan 8.230 nan 0.000 0.432 119 L N -1.303 119.925 121.223 0.009 0.000 2.042 119 L HA -0.182 4.165 4.340 0.012 0.000 0.210 119 L C 2.452 179.322 176.870 -0.000 0.000 1.076 119 L CA 2.032 56.876 54.840 0.007 0.000 0.749 119 L CB -0.807 41.259 42.059 0.011 0.000 0.893 119 L HN 0.260 nan 8.230 nan 0.000 0.432 120 S N -0.272 115.427 115.700 -0.002 0.000 2.356 120 S HA -0.121 4.356 4.470 0.012 0.000 0.223 120 S C 2.100 176.694 174.600 -0.010 0.000 1.032 120 S CA 1.079 59.275 58.200 -0.006 0.000 1.005 120 S CB -0.595 62.600 63.200 -0.007 0.000 0.867 120 S HN 0.695 nan 8.310 nan 0.000 0.449 121 A N 1.648 124.463 122.820 -0.009 0.000 1.908 121 A HA 0.169 4.496 4.320 0.012 0.000 0.218 121 A C 1.564 179.141 177.584 -0.012 0.000 1.181 121 A CA 1.376 53.407 52.037 -0.011 0.000 0.627 121 A CB -1.430 17.566 19.000 -0.006 0.000 0.818 121 A HN 0.516 nan 8.150 nan 0.000 0.445 125 L N 1.076 122.287 121.223 -0.020 0.000 2.056 125 L HA -0.020 4.327 4.340 0.012 0.000 0.207 125 L C 2.549 179.414 176.870 -0.009 0.000 1.078 125 L CA 1.409 56.240 54.840 -0.016 0.000 0.749 125 L CB -0.274 41.776 42.059 -0.016 0.000 0.901 125 L HN 0.212 nan 8.230 nan 0.000 0.433 126 L N 0.080 121.296 121.223 -0.011 0.000 2.012 126 L HA -0.233 4.114 4.340 0.012 0.000 0.210 126 L C 2.430 179.307 176.870 0.012 0.000 1.073 126 L CA 1.898 56.734 54.840 -0.006 0.000 0.748 126 L CB -0.549 41.503 42.059 -0.013 0.000 0.891 126 L HN 0.091 nan 8.230 nan 0.000 0.431 127 K N -0.564 119.843 120.400 0.012 0.000 2.147 127 K HA -0.063 4.264 4.320 0.012 0.000 0.205 127 K C 2.009 178.648 176.600 0.065 0.000 1.049 127 K CA 1.011 57.319 56.287 0.035 0.000 0.936 127 K CB -0.661 31.851 32.500 0.020 0.000 0.722 127 K HN 0.584 nan 8.250 nan 0.000 0.446 128 G N 1.869 110.687 108.800 0.030 0.000 2.442 128 G HA2 -0.262 3.705 3.960 0.012 0.000 0.219 128 G HA3 -0.262 3.705 3.960 0.012 0.000 0.219 128 G C 1.259 176.224 174.900 0.108 0.000 1.141 128 G CA 0.686 45.816 45.100 0.050 0.000 0.763 128 G HN 0.239 nan 8.290 nan 0.000 0.554 129 K N -0.185 120.254 120.400 0.066 0.000 2.288 129 K HA 0.155 4.482 4.320 0.012 0.000 0.201 129 K C 2.140 178.780 176.600 0.066 0.000 1.048 129 K CA 0.368 56.689 56.287 0.057 0.000 0.956 129 K CB -0.089 32.427 32.500 0.026 0.000 0.746 129 K HN 0.322 nan 8.250 nan 0.000 0.461 130 L N -0.159 121.113 121.223 0.083 0.000 2.529 130 L HA 0.116 4.463 4.340 0.012 0.000 0.223 130 L C 1.039 177.973 176.870 0.106 0.000 1.113 130 L CA -0.227 54.657 54.840 0.072 0.000 0.861 130 L CB -0.077 42.019 42.059 0.062 0.000 1.012 130 L HN 0.034 nan 8.230 nan 0.000 0.461 131 F N 0.000 119.946 119.950 -0.006 0.000 2.286 131 F HA 0.000 4.532 4.527 0.009 0.000 0.279 131 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 131 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574