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 1az3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINXX XXXXXXYDVC GIISAEGKIY PLXXXXXXXS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTXXENE DATA SEQUENCE KXKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXXKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GXXXXXNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.468 174.600 -0.220 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 L N 4.882 125.891 121.223 -0.357 0.000 1.990 3 L HA 0.113 4.453 4.340 -0.001 0.000 0.213 3 L C 2.529 179.243 176.870 -0.260 0.000 1.072 3 L CA 2.320 56.905 54.840 -0.425 0.000 0.755 3 L CB -0.543 41.320 42.059 -0.327 0.000 0.889 3 L HN 0.860 nan 8.230 nan 0.000 0.432 4 R N -1.301 119.044 120.500 -0.260 0.000 2.120 4 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 4 R C 2.132 178.242 176.300 -0.317 0.000 1.123 4 R CA 1.345 57.127 56.100 -0.530 0.000 0.975 4 R CB -0.058 29.863 30.300 -0.631 0.000 0.866 4 R HN 0.486 nan 8.270 nan 0.000 0.446 5 S N 0.969 116.559 115.700 -0.182 0.000 2.343 5 S HA -0.122 4.348 4.470 -0.001 0.000 0.212 5 S C 1.299 175.851 174.600 -0.080 0.000 1.033 5 S CA 1.382 59.519 58.200 -0.105 0.000 1.004 5 S CB -0.476 62.700 63.200 -0.040 0.000 0.977 5 S HN 0.356 nan 8.310 nan 0.000 0.427 6 D N 1.270 121.655 120.400 -0.025 0.000 2.190 6 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 6 D C 1.817 178.096 176.300 -0.036 0.000 0.992 6 D CA 0.437 54.447 54.000 0.016 0.000 0.854 6 D CB -0.490 40.399 40.800 0.148 0.000 0.936 6 D HN 0.082 nan 8.370 nan 0.000 0.462 7 L N 0.823 121.988 121.223 -0.098 0.000 1.961 7 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 7 L C 2.247 179.039 176.870 -0.130 0.000 1.072 7 L CA 1.373 56.138 54.840 -0.126 0.000 0.749 7 L CB -0.897 41.041 42.059 -0.202 0.000 0.889 7 L HN 0.020 nan 8.230 nan 0.000 0.432 8 I N -0.393 120.073 120.570 -0.174 0.000 2.151 8 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 8 I C 1.173 177.239 176.117 -0.085 0.000 1.080 8 I CA 0.549 61.762 61.300 -0.145 0.000 1.339 8 I CB -0.621 37.282 38.000 -0.162 0.000 1.039 8 I HN 0.368 nan 8.210 nan 0.000 0.409 19 D N -0.033 120.477 120.400 0.182 0.000 2.895 19 D HA 0.382 5.021 4.640 -0.001 0.000 0.258 19 D C 0.622 176.998 176.300 0.126 0.000 1.311 19 D CA -0.064 54.015 54.000 0.132 0.000 0.843 19 D CB -0.228 40.604 40.800 0.053 0.000 1.055 19 D HN 0.267 nan 8.370 nan 0.000 0.486 20 V N 0.416 120.460 119.914 0.216 0.000 2.872 20 V HA 0.207 4.327 4.120 -0.001 0.000 0.307 20 V C 1.152 177.267 176.094 0.034 0.000 1.072 20 V CA 0.097 62.488 62.300 0.152 0.000 1.148 20 V CB 0.487 32.417 31.823 0.178 0.000 0.954 20 V HN 0.762 nan 8.190 nan 0.000 0.490 21 C N 2.554 121.854 119.300 -0.000 0.000 3.202 21 C HA 0.820 5.279 4.460 -0.001 0.000 0.237 21 C C 0.271 175.216 174.990 -0.075 0.000 2.183 21 C CA -0.436 58.549 59.018 -0.055 0.000 1.352 21 C CB -0.902 26.800 27.740 -0.062 0.000 2.502 21 C HN 2.806 nan 8.230 nan 0.000 0.524 22 G N 1.188 109.958 108.800 -0.051 0.000 2.340 22 G HA2 0.370 4.330 3.960 -0.001 0.000 0.527 22 G HA3 0.370 4.330 3.960 -0.001 0.000 0.527 22 G C -1.633 173.276 174.900 0.015 0.000 1.381 22 G CA -0.626 44.458 45.100 -0.025 0.000 1.001 22 G HN 0.374 nan 8.290 nan 0.000 0.626 23 I N 0.733 121.345 120.570 0.070 0.000 2.412 23 I HA 0.607 4.777 4.170 -0.001 0.000 0.296 23 I C 0.637 176.847 176.117 0.156 0.000 0.987 23 I CA -1.594 59.749 61.300 0.071 0.000 1.180 23 I CB 1.301 39.317 38.000 0.027 0.000 1.340 23 I HN 0.671 nan 8.210 nan 0.000 0.455 24 I N 3.568 124.201 120.570 0.106 0.000 2.498 24 I HA 0.410 4.579 4.170 -0.001 0.000 0.301 24 I C 0.377 176.573 176.117 0.131 0.000 0.984 24 I CA 0.051 61.428 61.300 0.127 0.000 1.204 24 I CB 1.606 39.651 38.000 0.076 0.000 1.362 24 I HN 0.625 nan 8.210 nan 0.000 0.471 25 S N 3.656 119.456 115.700 0.167 0.000 2.745 25 S HA 0.624 5.093 4.470 -0.001 0.000 0.292 25 S C 0.926 175.576 174.600 0.083 0.000 1.133 25 S CA 0.051 58.340 58.200 0.148 0.000 0.998 25 S CB 1.662 65.013 63.200 0.252 0.000 1.087 25 S HN 0.767 nan 8.310 nan 0.000 0.551 26 A N 1.219 124.077 122.820 0.064 0.000 1.872 26 A HA 0.139 4.458 4.320 -0.001 0.000 0.214 26 A C 1.892 179.500 177.584 0.041 0.000 1.187 26 A CA 1.662 53.724 52.037 0.043 0.000 0.614 26 A CB -1.523 17.496 19.000 0.032 0.000 0.826 26 A HN 1.055 nan 8.150 nan 0.000 0.442 27 E N -0.974 119.255 120.200 0.047 0.000 2.485 27 E HA 0.348 4.697 4.350 -0.001 0.000 0.194 27 E C 1.540 178.159 176.600 0.031 0.000 1.098 27 E CA 1.099 57.521 56.400 0.036 0.000 0.878 27 E CB -1.432 28.289 29.700 0.035 0.000 0.939 27 E HN 1.871 nan 8.360 nan 0.000 0.503 28 G N 0.253 109.077 108.800 0.039 0.000 2.258 28 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.233 28 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.233 28 G C 0.685 175.596 174.900 0.018 0.000 1.006 28 G CA 0.066 45.182 45.100 0.028 0.000 0.620 28 G HN 0.441 nan 8.290 nan 0.000 0.511 29 K N 1.021 121.424 120.400 0.006 0.000 2.451 29 K HA 0.363 4.682 4.320 -0.001 0.000 0.280 29 K C 0.385 176.927 176.600 -0.096 0.000 1.020 29 K CA 0.334 56.561 56.287 -0.100 0.000 1.008 29 K CB 0.979 33.358 32.500 -0.201 0.000 0.917 29 K HN 0.449 nan 8.250 nan 0.000 0.478 30 I N 3.260 123.747 120.570 -0.139 0.000 2.412 30 I HA 0.198 4.368 4.170 -0.001 0.000 0.296 30 I C -0.687 175.337 176.117 -0.155 0.000 0.987 30 I CA -1.043 60.242 61.300 -0.025 0.000 1.180 30 I CB 0.871 38.884 38.000 0.022 0.000 1.340 30 I HN 0.375 nan 8.210 nan 0.000 0.455 31 Y N 6.257 126.582 120.300 0.042 0.000 2.345 31 Y HA 0.356 4.905 4.550 -0.001 0.000 0.331 31 Y C -2.139 173.757 175.900 -0.008 0.000 0.959 31 Y CA -3.056 55.071 58.100 0.045 0.000 1.204 31 Y CB 0.667 39.138 38.460 0.019 0.000 1.135 31 Y HN 0.337 nan 8.280 nan 0.000 0.477 32 P HA 0.017 nan 4.420 nan 0.000 0.267 32 P C -0.171 177.126 177.300 -0.005 0.000 1.200 32 P CA -0.022 63.057 63.100 -0.035 0.000 0.772 32 P CB 1.307 32.951 31.700 -0.094 0.000 0.855 42 T N 0.735 115.156 114.554 -0.222 0.000 2.992 42 T HA 0.436 4.785 4.350 -0.001 0.000 0.255 42 T C 1.201 175.773 174.700 -0.214 0.000 0.938 42 T CA 0.202 62.215 62.100 -0.146 0.000 0.895 42 T CB 0.089 68.882 68.868 -0.124 0.000 1.221 42 T HN 0.260 nan 8.240 nan 0.000 0.512 43 I N 0.809 121.158 120.570 -0.368 0.000 2.500 43 I HA -0.006 4.163 4.170 -0.001 0.000 0.252 43 I C 1.592 177.411 176.117 -0.496 0.000 1.142 43 I CA 0.968 61.945 61.300 -0.539 0.000 1.451 43 I CB -0.037 37.589 38.000 -0.623 0.000 1.093 43 I HN 0.161 nan 8.210 nan 0.000 0.430 44 F N 1.317 121.005 119.950 -0.438 0.000 2.186 44 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 44 F C 2.404 177.987 175.800 -0.362 0.000 1.090 44 F CA 1.172 58.841 58.000 -0.553 0.000 1.307 44 F CB -0.949 37.484 39.000 -0.946 0.000 1.019 44 F HN 0.091 nan 8.300 nan 0.000 0.489 45 E N 0.241 120.433 120.200 -0.014 0.000 2.076 45 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 45 E C 2.256 178.928 176.600 0.118 0.000 0.979 45 E CA 0.559 57.016 56.400 0.095 0.000 0.807 45 E CB -0.615 29.149 29.700 0.106 0.000 0.761 45 E HN 0.347 nan 8.360 nan 0.000 0.454 46 L N 0.060 121.283 121.223 0.001 0.000 1.997 46 L HA -0.252 4.088 4.340 -0.001 0.000 0.216 46 L C 1.808 178.759 176.870 0.135 0.000 1.074 46 L CA 1.628 56.457 54.840 -0.018 0.000 0.763 46 L CB -0.209 41.724 42.059 -0.209 0.000 0.890 46 L HN 0.073 nan 8.230 nan 0.000 0.434 47 F N 0.301 120.347 119.950 0.161 0.000 2.216 47 F HA -0.143 4.383 4.527 -0.001 0.000 0.300 47 F C 2.688 178.606 175.800 0.197 0.000 1.085 47 F CA 1.139 59.267 58.000 0.214 0.000 1.326 47 F CB -1.220 38.026 39.000 0.409 0.000 1.027 47 F HN 0.132 nan 8.300 nan 0.000 0.497 48 S N -0.129 115.793 115.700 0.370 0.000 2.335 48 S HA -0.204 4.265 4.470 -0.001 0.000 0.216 48 S C 2.155 176.817 174.600 0.105 0.000 1.032 48 S CA 1.194 59.534 58.200 0.233 0.000 1.000 48 S CB -0.408 62.919 63.200 0.211 0.000 0.928 48 S HN 0.260 nan 8.310 nan 0.000 0.434 49 R N 1.790 122.389 120.500 0.165 0.000 2.159 49 R HA -0.168 4.172 4.340 -0.001 0.000 0.249 49 R C -0.747 175.619 176.300 0.110 0.000 1.136 49 R CA 2.359 58.570 56.100 0.184 0.000 0.951 49 R CB -1.458 29.055 30.300 0.354 0.000 0.876 49 R HN 0.370 nan 8.270 nan 0.000 0.440 50 P HA -0.181 nan 4.420 nan 0.000 0.216 50 P C 1.495 178.834 177.300 0.065 0.000 1.150 50 P CA 1.574 64.734 63.100 0.100 0.000 0.837 50 P CB -0.148 31.621 31.700 0.116 0.000 0.786 51 I N -0.661 119.944 120.570 0.058 0.000 2.353 51 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 51 I C 2.673 178.783 176.117 -0.011 0.000 1.119 51 I CA 0.943 62.260 61.300 0.028 0.000 1.417 51 I CB -0.389 37.634 38.000 0.039 0.000 1.078 51 I HN -0.188 nan 8.210 nan 0.000 0.421 52 I N 0.981 121.507 120.570 -0.073 0.000 2.163 52 I HA -0.360 3.810 4.170 -0.001 0.000 0.243 52 I C 2.008 178.101 176.117 -0.040 0.000 1.085 52 I CA 1.985 63.201 61.300 -0.140 0.000 1.347 52 I CB -0.700 37.039 38.000 -0.434 0.000 1.044 52 I HN 0.350 nan 8.210 nan 0.000 0.408 53 N N 0.917 119.622 118.700 0.008 0.000 2.025 53 N HA -0.224 4.516 4.740 -0.001 0.000 0.194 53 N C 2.203 177.747 175.510 0.058 0.000 1.044 53 N CA 1.877 54.961 53.050 0.056 0.000 0.851 53 N CB -0.454 38.078 38.487 0.076 0.000 1.036 53 N HN 0.310 nan 8.380 nan 0.000 0.422 54 K N 1.323 121.752 120.400 0.048 0.000 2.032 54 K HA -0.187 4.133 4.320 -0.001 0.000 0.218 54 K C 1.893 178.536 176.600 0.071 0.000 1.054 54 K CA 2.004 58.321 56.287 0.048 0.000 0.941 54 K CB -1.469 31.053 32.500 0.035 0.000 0.720 54 K HN 0.113 nan 8.250 nan 0.000 0.449 55 I N 1.039 121.654 120.570 0.075 0.000 2.315 55 I HA -0.073 4.096 4.170 -0.001 0.000 0.248 55 I C 2.866 179.124 176.117 0.236 0.000 1.117 55 I CA 1.158 62.543 61.300 0.141 0.000 1.404 55 I CB -0.587 37.456 38.000 0.072 0.000 1.071 55 I HN 0.435 nan 8.210 nan 0.000 0.419 56 A N 0.289 123.191 122.820 0.137 0.000 1.898 56 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 56 A C 2.415 180.149 177.584 0.250 0.000 1.181 56 A CA 2.066 54.209 52.037 0.177 0.000 0.620 56 A CB -1.083 17.982 19.000 0.109 0.000 0.819 56 A HN 0.419 nan 8.150 nan 0.000 0.442 57 E N 0.285 120.575 120.200 0.151 0.000 2.152 57 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 57 E C 1.931 178.582 176.600 0.084 0.000 0.983 57 E CA 1.492 57.952 56.400 0.101 0.000 0.818 57 E CB -0.736 28.999 29.700 0.058 0.000 0.758 57 E HN 0.784 nan 8.360 nan 0.000 0.467 58 K N -0.599 119.854 120.400 0.088 0.000 2.442 58 K HA -0.178 4.142 4.320 -0.001 0.000 0.198 58 K C 1.028 177.520 176.600 -0.179 0.000 1.044 58 K CA 1.555 57.815 56.287 -0.045 0.000 0.948 58 K CB -0.196 32.267 32.500 -0.061 0.000 0.762 58 K HN 0.614 nan 8.250 nan 0.000 0.472 59 H N -1.758 117.387 119.070 0.126 0.000 3.058 59 H HA 0.151 4.706 4.556 -0.001 0.000 0.266 59 H C 0.523 175.904 175.328 0.089 0.000 1.135 59 H CA 0.378 56.531 56.048 0.174 0.000 1.174 59 H CB 1.464 31.442 29.762 0.359 0.000 1.581 59 H HN 0.409 nan 8.280 nan 0.000 0.553 60 G N 1.329 110.211 108.800 0.137 0.000 2.182 60 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.248 60 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.248 60 G C -0.589 174.223 174.900 -0.146 0.000 1.042 60 G CA -0.100 44.986 45.100 -0.023 0.000 0.775 60 G HN 0.319 nan 8.290 nan 0.000 0.501 61 Y N -0.681 119.611 120.300 -0.012 0.000 2.334 61 Y HA 0.614 5.164 4.550 -0.001 0.000 0.328 61 Y C 1.190 176.994 175.900 -0.159 0.000 1.130 61 Y CA -0.933 57.116 58.100 -0.084 0.000 1.163 61 Y CB 1.092 39.531 38.460 -0.034 0.000 1.207 61 Y HN 0.147 nan 8.280 nan 0.000 0.471 62 I N 4.142 124.569 120.570 -0.237 0.000 2.342 62 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 62 I C -0.854 175.134 176.117 -0.216 0.000 1.010 62 I CA -0.566 60.517 61.300 -0.360 0.000 1.308 62 I CB 0.746 38.232 38.000 -0.857 0.000 1.400 62 I HN 0.253 nan 8.210 nan 0.000 0.488 63 V N 6.746 126.649 119.914 -0.018 0.000 2.427 63 V HA 0.405 4.525 4.120 -0.001 0.000 0.286 63 V C -0.079 176.106 176.094 0.152 0.000 1.034 63 V CA -0.545 61.833 62.300 0.130 0.000 0.893 63 V CB 1.517 33.460 31.823 0.201 0.000 0.982 63 V HN 0.710 nan 8.190 nan 0.000 0.452 64 E N 2.855 123.186 120.200 0.218 0.000 2.314 64 E HA 0.543 4.892 4.350 -0.001 0.000 0.272 64 E C -1.227 175.418 176.600 0.076 0.000 0.884 64 E CA -0.613 55.892 56.400 0.175 0.000 0.753 64 E CB 2.380 32.262 29.700 0.303 0.000 1.213 64 E HN 0.795 nan 8.360 nan 0.000 0.432 65 E N 2.659 122.831 120.200 -0.047 0.000 2.263 65 E HA 0.404 4.753 4.350 -0.001 0.000 0.264 65 E C -2.435 174.090 176.600 -0.126 0.000 0.923 65 E CA -2.226 54.050 56.400 -0.207 0.000 0.802 65 E CB 1.789 31.290 29.700 -0.332 0.000 1.228 65 E HN 0.318 nan 8.360 nan 0.000 0.417 66 P HA 0.031 nan 4.420 nan 0.000 0.268 66 P C 0.076 177.293 177.300 -0.138 0.000 1.204 66 P CA 0.309 63.334 63.100 -0.125 0.000 0.768 66 P CB 0.627 32.279 31.700 -0.081 0.000 0.842 67 K N 0.492 120.791 120.400 -0.169 0.000 2.305 67 K HA 0.218 4.538 4.320 -0.001 0.000 0.199 67 K C 1.204 177.700 176.600 -0.173 0.000 1.047 67 K CA 1.637 57.835 56.287 -0.148 0.000 0.976 67 K CB -0.910 31.509 32.500 -0.136 0.000 0.765 67 K HN 0.691 nan 8.250 nan 0.000 0.474 68 Q N -0.414 119.218 119.800 -0.280 0.000 2.342 68 Q HA 0.649 4.989 4.340 -0.001 0.000 0.267 68 Q C 0.425 176.345 176.000 -0.134 0.000 1.038 68 Q CA -0.170 55.481 55.803 -0.253 0.000 0.832 68 Q CB 0.358 28.813 28.738 -0.472 0.000 1.323 68 Q HN 0.934 nan 8.270 nan 0.000 0.448 69 Q N -0.049 119.740 119.800 -0.019 0.000 2.527 69 Q HA 0.528 4.867 4.340 -0.001 0.000 0.189 69 Q C 1.292 177.388 176.000 0.160 0.000 1.116 69 Q CA 0.980 56.809 55.803 0.044 0.000 1.169 69 Q CB -0.929 27.829 28.738 0.033 0.000 1.211 69 Q HN 2.694 nan 8.270 nan 0.000 0.649 70 N N 0.209 118.992 118.700 0.138 0.000 2.708 70 N HA -0.159 4.580 4.740 -0.001 0.000 0.251 70 N C -0.161 175.461 175.510 0.185 0.000 1.017 70 N CA 1.369 54.507 53.050 0.147 0.000 0.742 70 N CB -2.243 36.311 38.487 0.112 0.000 0.943 70 N HN 0.835 nan 8.380 nan 0.000 0.539 71 H N -1.944 117.149 119.070 0.037 0.000 2.768 71 H HA 0.492 5.048 4.556 -0.001 0.000 0.371 71 H C -1.156 174.191 175.328 0.033 0.000 1.151 71 H CA -0.608 55.456 56.048 0.027 0.000 1.165 71 H CB 1.662 31.411 29.762 -0.021 0.000 1.722 71 H HN 0.458 nan 8.280 nan 0.000 0.543 72 Y N 4.771 124.999 120.300 -0.121 0.000 2.342 72 Y HA 0.293 4.842 4.550 -0.001 0.000 0.334 72 Y C -2.610 173.156 175.900 -0.223 0.000 1.067 72 Y CA -1.862 56.094 58.100 -0.240 0.000 1.128 72 Y CB 1.424 39.511 38.460 -0.621 0.000 1.200 72 Y HN 0.404 nan 8.280 nan 0.000 0.464 73 P HA 0.198 nan 4.420 nan 0.000 0.289 73 P C -0.499 176.655 177.300 -0.243 0.000 1.300 73 P CA -0.218 62.344 63.100 -0.895 0.000 0.828 73 P CB 1.804 32.860 31.700 -1.074 0.000 1.235 74 D N -0.844 119.512 120.400 -0.073 0.000 2.117 74 D HA -0.023 4.616 4.640 -0.001 0.000 0.197 74 D C 0.085 176.277 176.300 -0.180 0.000 0.987 74 D CA 1.859 55.840 54.000 -0.033 0.000 0.829 74 D CB -0.225 40.696 40.800 0.201 0.000 0.961 74 D HN 0.310 nan 8.370 nan 0.000 0.460 75 F N -0.509 119.441 119.950 -0.001 0.000 2.561 75 F HA 0.310 4.837 4.527 -0.000 0.000 0.313 75 F C 0.145 175.987 175.800 0.070 0.000 1.126 75 F CA -0.779 57.249 58.000 0.047 0.000 0.918 75 F CB 2.125 41.164 39.000 0.065 0.000 1.199 75 F HN -0.489 nan 8.300 nan 0.000 0.444 76 T N 4.413 119.156 114.554 0.316 0.000 2.859 76 T HA 0.778 5.127 4.350 -0.001 0.000 0.281 76 T C -1.025 173.860 174.700 0.309 0.000 1.005 76 T CA -0.507 61.798 62.100 0.341 0.000 1.025 76 T CB 1.176 70.318 68.868 0.456 0.000 0.977 76 T HN 0.198 nan 8.240 nan 0.000 0.458 77 L N 3.926 125.295 121.223 0.243 0.000 2.436 77 L HA 0.669 5.008 4.340 -0.001 0.000 0.268 77 L C -1.086 175.984 176.870 0.332 0.000 0.974 77 L CA -0.822 54.140 54.840 0.203 0.000 0.826 77 L CB 1.361 43.456 42.059 0.059 0.000 1.291 77 L HN 0.793 nan 8.230 nan 0.000 0.406 78 Y N -0.289 120.122 120.300 0.184 0.000 2.604 78 Y HA 0.639 5.189 4.550 -0.001 0.000 0.331 78 Y C -1.316 174.535 175.900 -0.082 0.000 1.158 78 Y CA -1.542 56.584 58.100 0.044 0.000 1.056 78 Y CB 1.175 39.551 38.460 -0.140 0.000 1.330 78 Y HN 0.385 nan 8.280 nan 0.000 0.457 79 K N 2.694 122.977 120.400 -0.195 0.000 2.174 79 K HA 0.311 4.631 4.320 -0.001 0.000 0.275 79 K C -2.332 174.242 176.600 -0.043 0.000 1.015 79 K CA -1.697 54.427 56.287 -0.272 0.000 0.933 79 K CB 1.335 33.639 32.500 -0.327 0.000 1.025 79 K HN 0.378 nan 8.250 nan 0.000 0.463 80 P HA -0.221 nan 4.420 nan 0.000 0.220 80 P C 0.701 178.022 177.300 0.035 0.000 1.144 80 P CA 1.279 64.415 63.100 0.061 0.000 0.800 80 P CB 0.232 31.936 31.700 0.006 0.000 0.772 81 S N -0.391 115.301 115.700 -0.014 0.000 2.343 81 S HA -0.121 4.349 4.470 -0.001 0.000 0.219 81 S C 0.886 175.468 174.600 -0.028 0.000 1.033 81 S CA 1.036 59.221 58.200 -0.025 0.000 1.014 81 S CB -0.946 62.229 63.200 -0.041 0.000 0.915 81 S HN 0.261 nan 8.310 nan 0.000 0.435 82 E N 2.307 122.486 120.200 -0.035 0.000 2.166 82 E HA 0.359 4.708 4.350 -0.001 0.000 0.275 82 E C -2.676 173.873 176.600 -0.085 0.000 0.941 82 E CA -2.232 54.133 56.400 -0.058 0.000 0.784 82 E CB 1.672 31.338 29.700 -0.058 0.000 1.115 82 E HN 0.260 nan 8.360 nan 0.000 0.399 83 P HA 0.255 nan 4.420 nan 0.000 0.315 83 P C -0.352 176.734 177.300 -0.357 0.000 1.452 83 P CA -0.227 62.657 63.100 -0.361 0.000 1.277 83 P CB 0.472 31.892 31.700 -0.466 0.000 1.615 84 N N 0.705 119.275 118.700 -0.218 0.000 2.328 84 N HA 0.138 4.878 4.740 -0.001 0.000 0.247 84 N C 0.579 175.998 175.510 -0.150 0.000 1.165 84 N CA 0.216 53.160 53.050 -0.177 0.000 0.873 84 N CB 0.616 39.038 38.487 -0.108 0.000 1.125 84 N HN 0.193 nan 8.380 nan 0.000 0.513 85 K N 0.489 120.788 120.400 -0.170 0.000 3.394 85 K HA 0.224 4.544 4.320 -0.001 0.000 0.175 85 K C 0.163 176.689 176.600 -0.124 0.000 1.047 85 K CA -0.422 55.794 56.287 -0.118 0.000 0.814 85 K CB 0.107 32.574 32.500 -0.056 0.000 0.803 85 K HN 0.023 nan 8.250 nan 0.000 0.522 86 K N -0.135 120.100 120.400 -0.274 0.000 2.098 86 K HA 0.733 5.052 4.320 -0.001 0.000 0.244 86 K C -0.235 176.192 176.600 -0.289 0.000 1.014 86 K CA -0.710 55.395 56.287 -0.304 0.000 0.917 86 K CB 1.191 33.249 32.500 -0.736 0.000 1.072 86 K HN 0.391 nan 8.250 nan 0.000 0.477 87 I N 0.797 121.244 120.570 -0.206 0.000 2.545 87 I HA 0.381 4.551 4.170 -0.001 0.000 0.292 87 I C -0.812 175.262 176.117 -0.071 0.000 1.040 87 I CA -0.938 60.172 61.300 -0.316 0.000 1.068 87 I CB 2.130 39.824 38.000 -0.510 0.000 1.251 87 I HN 0.560 nan 8.210 nan 0.000 0.424 88 A N 7.131 129.890 122.820 -0.101 0.000 2.342 88 A HA 0.920 5.239 4.320 -0.001 0.000 0.323 88 A C -0.852 176.732 177.584 -0.000 0.000 1.125 88 A CA -0.440 51.606 52.037 0.015 0.000 0.785 88 A CB 0.968 19.925 19.000 -0.072 0.000 1.221 88 A HN 0.658 nan 8.150 nan 0.000 0.463 89 I N 1.266 121.887 120.570 0.086 0.000 2.608 89 I HA 0.411 4.580 4.170 -0.001 0.000 0.295 89 I C -0.971 175.272 176.117 0.209 0.000 1.049 89 I CA -0.394 61.020 61.300 0.190 0.000 1.063 89 I CB 2.430 40.544 38.000 0.191 0.000 1.248 89 I HN 0.587 nan 8.210 nan 0.000 0.424 90 D N 5.814 126.351 120.400 0.228 0.000 2.863 90 D HA 0.386 5.025 4.640 -0.001 0.000 0.245 90 D C -1.124 175.292 176.300 0.194 0.000 1.211 90 D CA -0.377 53.761 54.000 0.230 0.000 0.888 90 D CB 2.434 43.395 40.800 0.268 0.000 1.483 90 D HN 0.143 nan 8.370 nan 0.000 0.533 91 I N 3.021 123.721 120.570 0.218 0.000 2.365 91 I HA 0.281 4.451 4.170 -0.001 0.000 0.291 91 I C 0.469 176.697 176.117 0.184 0.000 1.004 91 I CA -0.503 60.920 61.300 0.205 0.000 1.311 91 I CB 0.929 39.089 38.000 0.267 0.000 1.401 91 I HN 0.091 nan 8.210 nan 0.000 0.491 92 K N 4.416 124.894 120.400 0.131 0.000 2.340 92 K HA 0.752 5.072 4.320 -0.001 0.000 0.244 92 K C -0.524 176.296 176.600 0.366 0.000 0.973 92 K CA -0.721 55.675 56.287 0.182 0.000 0.828 92 K CB 2.110 34.558 32.500 -0.086 0.000 1.226 92 K HN 0.548 nan 8.250 nan 0.000 0.437 93 T N -0.348 114.494 114.554 0.480 0.000 2.933 93 T HA 0.573 4.923 4.350 -0.001 0.000 0.305 93 T C -0.778 174.072 174.700 0.250 0.000 1.092 93 T CA -0.642 61.736 62.100 0.463 0.000 1.008 93 T CB 2.123 71.256 68.868 0.442 0.000 1.102 93 T HN 0.506 nan 8.240 nan 0.000 0.469 94 T N 1.611 116.168 114.554 0.004 0.000 2.802 94 T HA 0.689 5.039 4.350 -0.001 0.000 0.311 94 T C -2.130 172.260 174.700 -0.518 0.000 1.405 94 T CA -0.768 61.083 62.100 -0.415 0.000 1.016 94 T CB 1.099 69.436 68.868 -0.885 0.000 1.352 94 T HN 0.653 nan 8.240 nan 0.000 0.498 95 Y N -0.707 119.257 120.300 -0.558 0.000 2.562 95 Y HA 0.793 5.343 4.550 -0.001 0.000 0.345 95 Y C -0.047 175.669 175.900 -0.307 0.000 1.045 95 Y CA -1.058 56.671 58.100 -0.619 0.000 1.028 95 Y CB 0.946 38.898 38.460 -0.847 0.000 1.297 95 Y HN 0.704 nan 8.280 nan 0.000 0.463 100 N N -0.609 118.116 118.700 0.041 0.000 2.623 100 N HA 0.181 4.921 4.740 -0.001 0.000 0.271 100 N C -0.232 175.325 175.510 0.079 0.000 1.206 100 N CA 1.833 54.909 53.050 0.044 0.000 0.666 100 N CB -0.830 37.659 38.487 0.003 0.000 0.887 100 N HN 1.593 nan 8.380 nan 0.000 0.554 101 E N -0.883 119.397 120.200 0.133 0.000 2.433 101 E HA 0.830 5.179 4.350 -0.001 0.000 0.264 101 E C 0.523 177.237 176.600 0.189 0.000 0.960 101 E CA -0.263 56.221 56.400 0.140 0.000 0.866 101 E CB 0.039 29.778 29.700 0.065 0.000 1.615 101 E HN 0.624 nan 8.360 nan 0.000 0.442 105 F N 0.101 120.099 119.950 0.080 0.000 2.654 105 F HA 0.803 5.329 4.527 -0.001 0.000 0.334 105 F C 0.782 176.623 175.800 0.070 0.000 1.078 105 F CA -0.922 57.117 58.000 0.065 0.000 0.986 105 F CB 3.028 42.105 39.000 0.128 0.000 1.362 105 F HN 0.386 nan 8.300 nan 0.000 0.498 106 T N 2.769 117.504 114.554 0.302 0.000 2.791 106 T HA 0.553 4.903 4.350 -0.001 0.000 0.288 106 T C 0.394 175.202 174.700 0.180 0.000 0.999 106 T CA -0.455 61.750 62.100 0.177 0.000 0.952 106 T CB 0.485 69.431 68.868 0.131 0.000 0.938 106 T HN 0.320 nan 8.240 nan 0.000 0.444 107 L N 1.980 123.273 121.223 0.117 0.000 2.606 107 L HA 0.633 4.972 4.340 -0.001 0.000 0.147 107 L C 1.718 178.638 176.870 0.084 0.000 1.620 107 L CA -0.612 54.289 54.840 0.102 0.000 3.110 107 L CB -0.538 41.555 42.059 0.057 0.000 3.027 107 L HN 0.646 nan 8.230 nan 0.000 0.899 108 G N -1.349 107.473 108.800 0.036 0.000 2.695 108 G HA2 0.507 4.467 3.960 -0.001 0.000 0.213 108 G HA3 0.507 4.467 3.960 -0.001 0.000 0.213 108 G C -0.699 174.180 174.900 -0.034 0.000 1.406 108 G CA -0.108 45.012 45.100 0.033 0.000 1.049 108 G HN 0.565 nan 8.290 nan 0.000 0.573 109 G N -1.717 107.027 108.800 -0.093 0.000 2.388 109 G HA2 0.460 4.419 3.960 -0.001 0.000 0.330 109 G HA3 0.460 4.419 3.960 -0.001 0.000 0.330 109 G C -0.092 174.642 174.900 -0.278 0.000 1.142 109 G CA -0.368 44.643 45.100 -0.149 0.000 0.908 109 G HN 0.710 nan 8.290 nan 0.000 0.473 110 Y N 0.027 120.180 120.300 -0.246 0.000 2.462 110 Y HA 0.218 4.768 4.550 -0.000 0.000 0.293 110 Y C 1.608 177.374 175.900 -0.223 0.000 1.195 110 Y CA 0.256 58.230 58.100 -0.210 0.000 1.276 110 Y CB -0.251 38.280 38.460 0.118 0.000 1.082 110 Y HN 0.425 nan 8.280 nan 0.000 0.514 111 T N -4.134 110.159 114.554 -0.434 0.000 2.964 111 T HA 0.180 4.529 4.350 -0.001 0.000 0.249 111 T C 1.222 175.733 174.700 -0.315 0.000 1.000 111 T CA 0.385 62.273 62.100 -0.353 0.000 0.992 111 T CB -0.618 68.025 68.868 -0.374 0.000 1.087 111 T HN 0.340 nan 8.240 nan 0.000 0.489 112 S N 2.744 118.216 115.700 -0.380 0.000 2.121 112 S HA 0.217 4.686 4.470 -0.001 0.000 0.211 112 S C 1.469 175.853 174.600 -0.360 0.000 1.316 112 S CA 0.171 58.202 58.200 -0.281 0.000 1.061 112 S CB -1.158 61.953 63.200 -0.149 0.000 0.831 112 S HN 0.450 nan 8.310 nan 0.000 0.419 113 F N 0.644 120.469 119.950 -0.210 0.000 2.204 113 F HA -0.206 4.320 4.527 -0.001 0.000 0.301 113 F C 2.067 177.575 175.800 -0.487 0.000 1.058 113 F CA 1.334 59.199 58.000 -0.226 0.000 1.313 113 F CB -0.856 38.069 39.000 -0.125 0.000 1.051 113 F HN 0.401 nan 8.300 nan 0.000 0.505 114 I N 0.701 120.573 120.570 -1.164 0.000 2.333 114 I HA -0.084 4.086 4.170 -0.001 0.000 0.246 114 I C 2.765 178.555 176.117 -0.545 0.000 1.106 114 I CA 1.559 62.207 61.300 -1.086 0.000 1.411 114 I CB -0.364 36.960 38.000 -1.126 0.000 1.082 114 I HN 0.222 nan 8.210 nan 0.000 0.420 115 R N 1.020 121.274 120.500 -0.410 0.000 2.140 115 R HA 0.202 4.542 4.340 -0.001 0.000 0.213 115 R C 0.956 177.158 176.300 -0.164 0.000 1.059 115 R CA 1.127 57.087 56.100 -0.233 0.000 1.000 115 R CB -1.924 28.262 30.300 -0.190 0.000 0.910 115 R HN 0.652 nan 8.270 nan 0.000 0.455 116 N N 0.562 119.166 118.700 -0.160 0.000 2.576 116 N HA 0.303 5.043 4.740 -0.001 0.000 0.269 116 N C 0.231 175.729 175.510 -0.020 0.000 1.058 116 N CA 0.007 53.015 53.050 -0.070 0.000 0.860 116 N CB 0.781 39.234 38.487 -0.056 0.000 1.249 116 N HN 0.445 nan 8.380 nan 0.000 0.525 117 N N 0.796 119.516 118.700 0.033 0.000 2.228 117 N HA -0.270 4.470 4.740 -0.001 0.000 0.199 117 N C 1.669 177.304 175.510 0.210 0.000 0.985 117 N CA 3.378 56.515 53.050 0.145 0.000 0.909 117 N CB 0.236 38.822 38.487 0.163 0.000 1.020 117 N HN 0.863 nan 8.380 nan 0.000 0.472 118 T N -3.549 111.093 114.554 0.146 0.000 3.040 118 T HA 0.378 4.728 4.350 -0.001 0.000 0.266 118 T C 0.437 175.214 174.700 0.129 0.000 1.005 118 T CA 0.293 62.487 62.100 0.157 0.000 0.906 118 T CB -0.103 68.838 68.868 0.121 0.000 1.082 118 T HN 0.360 nan 8.240 nan 0.000 0.531 119 K N 2.074 122.539 120.400 0.109 0.000 2.312 119 K HA 0.525 4.844 4.320 -0.001 0.000 0.287 119 K C 0.826 177.474 176.600 0.081 0.000 1.062 119 K CA -0.200 56.126 56.287 0.066 0.000 0.934 119 K CB -0.529 31.979 32.500 0.012 0.000 1.027 119 K HN 0.348 nan 8.250 nan 0.000 0.478 120 N N -0.673 117.994 118.700 -0.055 0.000 2.713 120 N HA -0.173 4.567 4.740 -0.001 0.000 0.251 120 N C -0.140 175.176 175.510 -0.324 0.000 1.117 120 N CA 1.309 54.130 53.050 -0.382 0.000 0.770 120 N CB -1.278 37.035 38.487 -0.291 0.000 1.137 120 N HN 0.846 nan 8.380 nan 0.000 0.566 121 I N -0.357 120.169 120.570 -0.073 0.000 2.493 121 I HA 0.183 4.353 4.170 -0.001 0.000 0.298 121 I C 1.624 177.782 176.117 0.068 0.000 0.998 121 I CA -0.701 60.539 61.300 -0.100 0.000 1.137 121 I CB 1.511 39.415 38.000 -0.160 0.000 1.310 121 I HN -0.220 nan 8.210 nan 0.000 0.445 122 V N 6.805 126.745 119.914 0.043 0.000 2.469 122 V HA -0.182 3.937 4.120 -0.001 0.000 0.251 122 V C -0.119 175.776 176.094 -0.333 0.000 1.064 122 V CA 1.548 63.784 62.300 -0.107 0.000 1.066 122 V CB -1.015 30.711 31.823 -0.161 0.000 0.667 122 V HN 0.602 nan 8.190 nan 0.000 0.461 123 Y N -2.477 117.989 120.300 0.277 0.000 2.581 123 Y HA 0.507 5.056 4.550 -0.001 0.000 0.345 123 Y C -2.561 173.562 175.900 0.371 0.000 1.036 123 Y CA -3.368 54.894 58.100 0.270 0.000 1.042 123 Y CB 1.253 39.809 38.460 0.159 0.000 1.289 123 Y HN -0.146 nan 8.280 nan 0.000 0.471 124 P HA -0.061 nan 4.420 nan 0.000 0.264 124 P C 0.663 178.271 177.300 0.513 0.000 1.183 124 P CA 0.532 63.859 63.100 0.379 0.000 0.763 124 P CB 0.312 32.164 31.700 0.252 0.000 0.807 125 F N 3.966 124.121 119.950 0.341 0.000 2.147 125 F HA -0.255 4.271 4.527 -0.001 0.000 0.301 125 F C 1.531 177.586 175.800 0.426 0.000 1.084 125 F CA 2.143 60.371 58.000 0.380 0.000 1.268 125 F CB -0.345 38.841 39.000 0.310 0.000 1.009 125 F HN 0.338 nan 8.300 nan 0.000 0.486 126 D N -0.952 119.638 120.400 0.317 0.000 2.352 126 D HA -0.113 4.526 4.640 -0.001 0.000 0.232 126 D C 1.455 177.802 176.300 0.078 0.000 1.055 126 D CA 0.462 54.561 54.000 0.165 0.000 0.891 126 D CB -0.822 40.073 40.800 0.157 0.000 0.897 126 D HN 0.456 nan 8.370 nan 0.000 0.529 127 Q N -0.767 119.086 119.800 0.089 0.000 2.396 127 Q HA 0.027 4.366 4.340 -0.001 0.000 0.209 127 Q C -0.241 175.576 176.000 -0.305 0.000 0.906 127 Q CA 0.196 55.912 55.803 -0.146 0.000 0.927 127 Q CB 0.289 28.871 28.738 -0.260 0.000 1.069 127 Q HN 0.389 nan 8.270 nan 0.000 0.523 128 Y N 1.350 121.560 120.300 -0.150 0.000 2.425 128 Y HA 0.123 4.672 4.550 -0.001 0.000 0.347 128 Y C 1.273 176.994 175.900 -0.298 0.000 0.976 128 Y CA -0.512 57.428 58.100 -0.267 0.000 1.190 128 Y CB 0.347 38.609 38.460 -0.330 0.000 1.136 128 Y HN 0.090 nan 8.280 nan 0.000 0.517 129 I N 0.013 120.472 120.570 -0.186 0.000 3.793 129 I HA 0.605 4.774 4.170 -0.001 0.000 0.315 129 I C 0.319 176.314 176.117 -0.202 0.000 1.275 129 I CA 0.156 61.370 61.300 -0.144 0.000 1.214 129 I CB 0.142 38.085 38.000 -0.095 0.000 1.018 129 I HN 0.452 nan 8.210 nan 0.000 0.439 130 A N 0.827 123.398 122.820 -0.416 0.000 2.577 130 A HA 0.650 4.969 4.320 -0.001 0.000 0.297 130 A C -1.461 175.621 177.584 -0.836 0.000 1.060 130 A CA -0.454 51.262 52.037 -0.536 0.000 0.697 130 A CB 0.869 19.438 19.000 -0.718 0.000 1.281 130 A HN 0.381 nan 8.150 nan 0.000 0.402 131 H N 1.653 120.611 119.070 -0.185 0.000 2.991 131 H HA 0.313 4.868 4.556 -0.001 0.000 0.304 131 H C -1.324 174.069 175.328 0.109 0.000 1.040 131 H CA -0.265 55.784 56.048 0.002 0.000 1.410 131 H CB 0.671 30.572 29.762 0.232 0.000 1.529 131 H HN 0.678 nan 8.280 nan 0.000 0.509 132 W N 2.800 124.200 121.300 0.166 0.000 2.509 132 W HA 0.440 5.100 4.660 0.000 0.000 0.351 132 W C 0.002 176.584 176.519 0.105 0.000 1.107 132 W CA -0.829 56.575 57.345 0.099 0.000 1.264 132 W CB 1.230 30.709 29.460 0.032 0.000 1.312 132 W HN 0.299 nan 8.180 nan 0.000 0.608 133 I N 3.291 124.055 120.570 0.324 0.000 2.447 133 I HA 0.322 4.491 4.170 -0.001 0.000 0.287 133 I C -0.387 175.777 176.117 0.078 0.000 1.023 133 I CA -1.160 60.248 61.300 0.179 0.000 1.083 133 I CB 1.261 39.346 38.000 0.142 0.000 1.245 133 I HN 0.181 nan 8.210 nan 0.000 0.434 134 I N 5.315 125.868 120.570 -0.028 0.000 2.321 134 I HA 0.493 4.662 4.170 -0.001 0.000 0.291 134 I C 0.603 176.475 176.117 -0.408 0.000 0.998 134 I CA -0.212 60.965 61.300 -0.204 0.000 1.227 134 I CB 1.866 39.800 38.000 -0.110 0.000 1.368 134 I HN 0.624 nan 8.210 nan 0.000 0.466 135 G N 5.346 113.570 108.800 -0.960 0.000 2.481 135 G HA2 0.634 4.594 3.960 -0.001 0.000 0.315 135 G HA3 0.634 4.594 3.960 -0.001 0.000 0.315 135 G C -1.729 172.611 174.900 -0.933 0.000 1.231 135 G CA -0.311 44.173 45.100 -1.026 0.000 0.968 135 G HN 0.356 nan 8.290 nan 0.000 0.482 136 Y N -0.106 120.013 120.300 -0.303 0.000 2.393 136 Y HA 0.557 5.107 4.550 -0.000 0.000 0.341 136 Y C 0.036 175.892 175.900 -0.074 0.000 0.988 136 Y CA -0.719 57.193 58.100 -0.314 0.000 1.078 136 Y CB 2.760 40.917 38.460 -0.506 0.000 1.203 136 Y HN 0.399 nan 8.280 nan 0.000 0.453 137 V N 3.359 123.268 119.914 -0.009 0.000 2.569 137 V HA 0.566 4.686 4.120 -0.001 0.000 0.301 137 V C -1.139 174.987 176.094 0.053 0.000 1.044 137 V CA -1.214 61.050 62.300 -0.059 0.000 0.874 137 V CB 0.651 32.398 31.823 -0.127 0.000 1.002 137 V HN 0.725 nan 8.190 nan 0.000 0.424 138 Y N 0.984 121.354 120.300 0.116 0.000 2.805 138 Y HA 0.935 5.484 4.550 -0.001 0.000 0.323 138 Y C -0.213 175.757 175.900 0.117 0.000 1.279 138 Y CA -1.277 56.897 58.100 0.123 0.000 1.103 138 Y CB 1.391 39.975 38.460 0.208 0.000 1.324 138 Y HN 0.389 nan 8.280 nan 0.000 0.498 139 T N 1.016 115.771 114.554 0.336 0.000 2.792 139 T HA 0.654 5.003 4.350 -0.001 0.000 0.280 139 T C -0.033 174.836 174.700 0.281 0.000 0.990 139 T CA -0.645 61.584 62.100 0.215 0.000 0.960 139 T CB 1.010 69.957 68.868 0.133 0.000 0.939 139 T HN 0.966 nan 8.240 nan 0.000 0.439 140 R N 2.102 122.730 120.500 0.213 0.000 2.413 140 R HA 0.644 4.983 4.340 -0.001 0.000 0.333 140 R C 0.428 176.772 176.300 0.073 0.000 1.074 140 R CA 0.005 56.179 56.100 0.123 0.000 0.982 140 R CB -1.579 28.726 30.300 0.010 0.000 0.981 140 R HN 0.899 nan 8.270 nan 0.000 0.452 150 T N 1.378 115.872 114.554 -0.099 0.000 2.828 150 T HA 0.505 4.855 4.350 -0.001 0.000 0.290 150 T C -0.826 173.757 174.700 -0.195 0.000 1.019 150 T CA 0.224 62.224 62.100 -0.166 0.000 1.031 150 T CB 0.217 68.861 68.868 -0.374 0.000 1.001 150 T HN 0.335 nan 8.240 nan 0.000 0.531 151 Y N 0.954 121.133 120.300 -0.202 0.000 2.698 151 Y HA 0.492 5.042 4.550 -0.001 0.000 0.332 151 Y C 0.422 176.251 175.900 -0.119 0.000 1.119 151 Y CA -1.173 56.853 58.100 -0.123 0.000 1.109 151 Y CB 1.546 39.955 38.460 -0.085 0.000 1.308 151 Y HN 0.916 nan 8.280 nan 0.000 0.499 152 N N -1.295 117.456 118.700 0.085 0.000 2.629 152 N HA 0.313 5.052 4.740 -0.001 0.000 0.279 152 N C -0.012 175.526 175.510 0.047 0.000 1.344 152 N CA -0.588 52.479 53.050 0.028 0.000 0.789 152 N CB 1.314 39.798 38.487 -0.005 0.000 1.508 152 N HN 0.516 nan 8.380 nan 0.000 0.516 153 I N 1.258 121.843 120.570 0.026 0.000 2.264 153 I HA -0.160 4.010 4.170 -0.001 0.000 0.248 153 I C 1.157 177.289 176.117 0.026 0.000 1.111 153 I CA 1.528 62.843 61.300 0.024 0.000 1.382 153 I CB -0.785 37.225 38.000 0.016 0.000 1.060 153 I HN 0.678 nan 8.210 nan 0.000 0.418 154 N N -0.031 118.684 118.700 0.024 0.000 2.331 154 N HA -0.075 4.664 4.740 -0.001 0.000 0.180 154 N C 1.545 177.079 175.510 0.039 0.000 1.019 154 N CA 0.932 53.996 53.050 0.023 0.000 0.881 154 N CB -0.206 38.289 38.487 0.013 0.000 0.972 154 N HN 0.537 nan 8.380 nan 0.000 0.435 155 E N 1.724 121.964 120.200 0.067 0.000 2.476 155 E HA 0.087 4.436 4.350 -0.001 0.000 0.191 155 E C 1.540 178.213 176.600 0.121 0.000 1.064 155 E CA -0.111 56.364 56.400 0.126 0.000 0.866 155 E CB -0.456 29.362 29.700 0.197 0.000 0.952 155 E HN 0.164 nan 8.360 nan 0.000 0.492 156 L N 1.303 122.561 121.223 0.058 0.000 1.978 156 L HA -0.266 4.074 4.340 -0.001 0.000 0.235 156 L C 1.569 178.430 176.870 -0.016 0.000 1.094 156 L CA 2.415 57.261 54.840 0.011 0.000 0.814 156 L CB -0.769 41.295 42.059 0.009 0.000 0.911 156 L HN 0.406 nan 8.230 nan 0.000 0.442 157 N N 0.379 119.078 118.700 -0.002 0.000 2.601 157 N HA -0.101 4.639 4.740 -0.001 0.000 0.201 157 N C 0.962 176.469 175.510 -0.005 0.000 1.355 157 N CA 0.950 53.994 53.050 -0.010 0.000 0.880 157 N CB 0.230 38.716 38.487 -0.001 0.000 1.071 157 N HN 0.639 nan 8.380 nan 0.000 0.454 158 E N -0.351 119.850 120.200 0.003 0.000 2.572 158 E HA 0.159 4.509 4.350 -0.001 0.000 0.220 158 E C 0.589 177.175 176.600 -0.024 0.000 0.945 158 E CA -0.291 56.128 56.400 0.032 0.000 1.070 158 E CB -0.090 29.672 29.700 0.103 0.000 1.090 158 E HN 0.289 nan 8.360 nan 0.000 0.506 159 I N 2.764 123.210 120.570 -0.206 0.000 2.648 159 I HA 0.186 4.356 4.170 -0.001 0.000 0.284 159 I C -1.948 174.005 176.117 -0.273 0.000 1.153 159 I CA -1.599 59.373 61.300 -0.547 0.000 1.426 159 I CB 1.253 38.876 38.000 -0.628 0.000 1.381 159 I HN 0.092 nan 8.210 nan 0.000 0.571 160 P HA 0.202 nan 4.420 nan 0.000 0.280 160 P C -0.420 176.811 177.300 -0.115 0.000 1.386 160 P CA -0.468 62.563 63.100 -0.114 0.000 0.899 160 P CB 0.440 32.109 31.700 -0.052 0.000 1.098 161 K N 5.160 125.503 120.400 -0.096 0.000 2.489 161 K HA 0.117 4.437 4.320 -0.001 0.000 0.278 161 K C -1.320 175.230 176.600 -0.084 0.000 1.000 161 K CA -0.541 55.692 56.287 -0.089 0.000 1.012 161 K CB -1.207 31.257 32.500 -0.060 0.000 0.903 161 K HN 0.467 nan 8.250 nan 0.000 0.485 162 P HA 0.198 nan 4.420 nan 0.000 0.267 162 P C -0.538 176.686 177.300 -0.128 0.000 1.289 162 P CA 0.796 63.828 63.100 -0.113 0.000 0.866 162 P CB -0.046 31.568 31.700 -0.143 0.000 1.309 163 Y N -1.202 119.017 120.300 -0.134 0.000 2.513 163 Y HA 0.719 5.268 4.550 -0.001 0.000 0.340 163 Y C -0.507 175.386 175.900 -0.010 0.000 1.055 163 Y CA -1.047 56.980 58.100 -0.121 0.000 1.020 163 Y CB 1.158 39.339 38.460 -0.466 0.000 1.301 163 Y HN 0.111 nan 8.280 nan 0.000 0.453 164 K N -0.029 120.423 120.400 0.087 0.000 2.443 164 K HA 0.848 5.167 4.320 -0.001 0.000 0.251 164 K C 0.814 177.501 176.600 0.145 0.000 0.972 164 K CA -0.728 55.614 56.287 0.092 0.000 0.833 164 K CB 1.100 33.639 32.500 0.065 0.000 1.317 164 K HN 2.789 nan 8.250 nan 0.000 0.441 165 G N 0.382 109.248 108.800 0.110 0.000 2.359 165 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.298 165 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.298 165 G C 0.005 174.971 174.900 0.111 0.000 1.030 165 G CA 0.069 45.224 45.100 0.091 0.000 1.149 165 G HN 1.323 nan 8.290 nan 0.000 0.512 166 V N 0.947 120.951 119.914 0.150 0.000 2.439 166 V HA 0.340 4.460 4.120 -0.001 0.000 0.271 166 V C 0.788 176.870 176.094 -0.020 0.000 1.040 166 V CA 0.444 62.831 62.300 0.144 0.000 1.002 166 V CB 1.011 32.977 31.823 0.239 0.000 1.000 166 V HN 0.513 nan 8.190 nan 0.000 0.477 167 K N 3.516 123.810 120.400 -0.177 0.000 2.318 167 K HA 0.828 5.147 4.320 -0.001 0.000 0.249 167 K C -1.181 175.199 176.600 -0.366 0.000 0.942 167 K CA -0.677 55.395 56.287 -0.357 0.000 0.808 167 K CB 2.687 34.662 32.500 -0.876 0.000 1.189 167 K HN 0.438 nan 8.250 nan 0.000 0.428 168 V N 3.496 123.257 119.914 -0.255 0.000 2.925 168 V HA 0.765 4.885 4.120 -0.001 0.000 0.311 168 V C -1.952 174.094 176.094 -0.079 0.000 1.104 168 V CA -0.625 61.416 62.300 -0.431 0.000 0.954 168 V CB 1.456 32.786 31.823 -0.823 0.000 1.022 168 V HN 0.705 nan 8.190 nan 0.000 0.427 169 F N 4.984 124.881 119.950 -0.088 0.000 2.599 169 F HA 0.892 5.418 4.527 -0.001 0.000 0.311 169 F C -1.710 173.997 175.800 -0.154 0.000 1.076 169 F CA -1.767 56.199 58.000 -0.057 0.000 0.937 169 F CB 1.750 40.749 39.000 -0.000 0.000 1.282 169 F HN 0.536 nan 8.300 nan 0.000 0.460 170 L N 3.320 124.650 121.223 0.178 0.000 2.342 170 L HA 0.695 5.034 4.340 -0.001 0.000 0.276 170 L C -1.162 175.716 176.870 0.013 0.000 0.997 170 L CA -0.242 54.611 54.840 0.022 0.000 0.838 170 L CB 1.049 43.004 42.059 -0.174 0.000 1.224 170 L HN 0.899 nan 8.230 nan 0.000 0.416 171 Q N 2.108 121.963 119.800 0.092 0.000 2.416 171 Q HA 0.440 4.780 4.340 -0.001 0.000 0.281 171 Q C -1.505 174.518 176.000 0.039 0.000 1.067 171 Q CA -0.516 55.260 55.803 -0.046 0.000 0.809 171 Q CB 2.017 30.664 28.738 -0.152 0.000 1.418 171 Q HN 0.683 nan 8.270 nan 0.000 0.411 172 D N 1.574 121.977 120.400 0.004 0.000 2.424 172 D HA 0.044 4.683 4.640 -0.001 0.000 0.244 172 D C 0.638 176.927 176.300 -0.019 0.000 1.134 172 D CA 0.202 54.293 54.000 0.151 0.000 0.881 172 D CB 0.864 41.667 40.800 0.005 0.000 1.191 172 D HN 0.461 nan 8.370 nan 0.000 0.445 173 K N 2.730 123.203 120.400 0.122 0.000 2.044 173 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 173 K C 1.826 178.275 176.600 -0.250 0.000 1.049 173 K CA 1.304 57.604 56.287 0.022 0.000 0.927 173 K CB -0.073 32.527 32.500 0.167 0.000 0.713 173 K HN 0.782 nan 8.250 nan 0.000 0.443 174 W N 0.457 121.535 121.300 -0.370 0.000 2.467 174 W HA -0.065 4.595 4.660 -0.000 0.000 0.275 174 W C 1.204 177.548 176.519 -0.291 0.000 1.239 174 W CA 0.362 57.288 57.345 -0.698 0.000 1.266 174 W CB -0.686 28.497 29.460 -0.461 0.000 1.112 174 W HN -0.170 nan 8.180 nan 0.000 0.576 175 V N 2.038 121.215 119.914 -1.228 0.000 2.515 175 V HA -0.268 3.851 4.120 -0.001 0.000 0.250 175 V C 2.434 178.196 176.094 -0.553 0.000 1.058 175 V CA 1.627 63.229 62.300 -1.163 0.000 1.064 175 V CB -0.591 30.580 31.823 -1.087 0.000 0.675 175 V HN 0.109 nan 8.190 nan 0.000 0.461 176 I N -0.010 120.303 120.570 -0.427 0.000 2.480 176 I HA 0.088 4.257 4.170 -0.001 0.000 0.251 176 I C 1.634 177.662 176.117 -0.149 0.000 1.124 176 I CA 0.330 61.433 61.300 -0.328 0.000 1.444 176 I CB -0.162 37.736 38.000 -0.170 0.000 1.098 176 I HN 0.275 nan 8.210 nan 0.000 0.428 177 A N 1.113 123.899 122.820 -0.057 0.000 2.565 177 A HA 0.343 4.662 4.320 -0.001 0.000 0.237 177 A C 0.615 178.423 177.584 0.372 0.000 1.053 177 A CA 0.697 52.845 52.037 0.185 0.000 0.755 177 A CB -0.317 18.805 19.000 0.204 0.000 0.980 177 A HN 0.381 nan 8.150 nan 0.000 0.506 178 G N 0.067 109.079 108.800 0.354 0.000 2.557 178 G HA2 0.462 4.422 3.960 -0.001 0.000 0.302 178 G HA3 0.462 4.422 3.960 -0.001 0.000 0.302 178 G C 0.192 175.357 174.900 0.441 0.000 1.311 178 G CA 0.289 45.523 45.100 0.224 0.000 1.030 178 G HN 0.770 nan 8.290 nan 0.000 0.509 179 D N -2.142 118.303 120.400 0.075 0.000 2.363 179 D HA 0.277 4.916 4.640 -0.001 0.000 0.214 179 D C 0.789 177.213 176.300 0.207 0.000 1.093 179 D CA 0.022 53.951 54.000 -0.119 0.000 0.837 179 D CB -0.346 40.161 40.800 -0.488 0.000 0.948 179 D HN 0.516 nan 8.370 nan 0.000 0.507 180 L N 0.142 121.623 121.223 0.429 0.000 2.386 180 L HA 0.903 5.242 4.340 -0.001 0.000 0.271 180 L C 0.670 177.876 176.870 0.560 0.000 0.993 180 L CA -1.056 54.007 54.840 0.372 0.000 0.819 180 L CB 1.122 43.292 42.059 0.186 0.000 1.294 180 L HN 0.199 nan 8.230 nan 0.000 0.414 181 A N 1.584 124.717 122.820 0.522 0.000 2.262 181 A HA 0.748 5.067 4.320 -0.001 0.000 0.273 181 A C 1.232 178.945 177.584 0.215 0.000 1.202 181 A CA 0.407 52.672 52.037 0.380 0.000 0.811 181 A CB -0.345 18.862 19.000 0.346 0.000 1.159 181 A HN 2.575 nan 8.150 nan 0.000 0.505 189 I N 1.307 121.715 120.570 -0.269 0.000 2.474 189 I HA 0.762 4.932 4.170 -0.001 0.000 0.287 189 I C 0.778 176.700 176.117 -0.325 0.000 1.048 189 I CA -0.220 60.559 61.300 -0.868 0.000 1.383 189 I CB 0.772 37.898 38.000 -1.455 0.000 1.412 189 I HN 0.768 nan 8.210 nan 0.000 0.531 190 G N 4.711 113.419 108.800 -0.154 0.000 2.477 190 G HA2 0.480 4.439 3.960 -0.001 0.000 0.304 190 G HA3 0.480 4.439 3.960 -0.001 0.000 0.304 190 G C -0.382 174.594 174.900 0.126 0.000 1.175 190 G CA -0.263 44.878 45.100 0.070 0.000 0.907 190 G HN 0.856 nan 8.290 nan 0.000 0.509 191 S N -0.509 115.310 115.700 0.199 0.000 2.718 191 S HA 0.647 5.116 4.470 -0.001 0.000 0.292 191 S C 0.636 175.344 174.600 0.181 0.000 1.125 191 S CA -0.769 57.573 58.200 0.237 0.000 1.013 191 S CB 0.798 64.278 63.200 0.466 0.000 1.192 191 S HN 0.994 nan 8.310 nan 0.000 0.535 192 I N -1.819 118.801 120.570 0.084 0.000 2.720 192 I HA 0.611 4.780 4.170 -0.001 0.000 0.287 192 I C 0.231 176.434 176.117 0.143 0.000 1.090 192 I CA -0.706 60.589 61.300 -0.007 0.000 1.384 192 I CB -0.183 37.689 38.000 -0.214 0.000 1.420 192 I HN 0.898 nan 8.210 nan 0.000 0.575 193 H N 3.531 122.646 119.070 0.075 0.000 2.661 193 H HA 0.859 5.415 4.556 -0.001 0.000 0.290 193 H C -0.430 174.912 175.328 0.023 0.000 1.082 193 H CA -0.161 55.940 56.048 0.088 0.000 1.234 193 H CB 0.791 30.563 29.762 0.017 0.000 1.387 193 H HN 1.126 nan 8.280 nan 0.000 0.476 194 A N 2.006 124.900 122.820 0.122 0.000 2.701 194 A HA 0.697 5.017 4.320 -0.001 0.000 0.290 194 A C -0.909 176.693 177.584 0.030 0.000 1.267 194 A CA -0.744 51.282 52.037 -0.019 0.000 0.709 194 A CB 0.560 19.534 19.000 -0.042 0.000 1.352 194 A HN 0.860 nan 8.150 nan 0.000 0.519 195 H N -1.332 117.850 119.070 0.186 0.000 2.483 195 H HA 0.358 4.914 4.556 -0.000 0.000 0.338 195 H C 0.424 175.943 175.328 0.318 0.000 1.152 195 H CA 0.246 56.413 56.048 0.197 0.000 1.264 195 H CB 0.874 30.711 29.762 0.124 0.000 1.510 195 H HN 0.724 nan 8.280 nan 0.000 0.530 196 Y N 2.274 122.750 120.300 0.294 0.000 2.283 196 Y HA -0.343 4.206 4.550 -0.001 0.000 0.285 196 Y C 2.147 178.195 175.900 0.246 0.000 1.176 196 Y CA 2.209 60.465 58.100 0.260 0.000 1.229 196 Y CB -0.344 38.215 38.460 0.166 0.000 0.975 196 Y HN 0.678 nan 8.280 nan 0.000 0.537 197 K N 0.206 120.615 120.400 0.016 0.000 2.155 197 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 197 K C 1.680 178.180 176.600 -0.167 0.000 1.052 197 K CA 1.596 57.780 56.287 -0.171 0.000 0.948 197 K CB -0.904 31.581 32.500 -0.024 0.000 0.728 197 K HN 0.572 nan 8.250 nan 0.000 0.448 198 D N -0.552 119.808 120.400 -0.066 0.000 2.178 198 D HA -0.057 4.582 4.640 -0.001 0.000 0.201 198 D C 1.669 177.750 176.300 -0.365 0.000 0.980 198 D CA 0.978 54.870 54.000 -0.182 0.000 0.842 198 D CB -0.142 40.560 40.800 -0.164 0.000 0.948 198 D HN 0.452 nan 8.370 nan 0.000 0.472 199 F N 1.150 120.852 119.950 -0.413 0.000 2.039 199 F HA -0.189 4.338 4.527 -0.001 0.000 0.294 199 F C 2.604 177.964 175.800 -0.734 0.000 1.130 199 F CA 0.791 58.362 58.000 -0.715 0.000 1.189 199 F CB -0.993 37.367 39.000 -1.067 0.000 0.983 199 F HN -0.181 nan 8.300 nan 0.000 0.471 200 V N -0.980 118.634 119.914 -0.500 0.000 2.688 200 V HA -0.240 3.880 4.120 -0.001 0.000 0.256 200 V C 1.587 177.520 176.094 -0.268 0.000 1.084 200 V CA 1.918 64.005 62.300 -0.355 0.000 1.103 200 V CB -0.983 30.626 31.823 -0.357 0.000 0.688 200 V HN 0.424 nan 8.190 nan 0.000 0.480 201 E N 0.468 120.506 120.200 -0.270 0.000 2.364 201 E HA 0.323 4.672 4.350 -0.001 0.000 0.196 201 E C 1.403 177.865 176.600 -0.230 0.000 0.990 201 E CA 0.488 56.764 56.400 -0.208 0.000 0.886 201 E CB 0.479 30.081 29.700 -0.164 0.000 0.866 201 E HN 0.708 nan 8.360 nan 0.000 0.493 202 G N 1.197 109.811 108.800 -0.310 0.000 2.520 202 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.264 202 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.264 202 G C 0.034 174.748 174.900 -0.309 0.000 1.140 202 G CA 0.348 45.239 45.100 -0.348 0.000 1.012 202 G HN 0.278 nan 8.290 nan 0.000 0.511 203 K N -0.079 120.124 120.400 -0.328 0.000 3.082 203 K HA 0.811 5.131 4.320 -0.001 0.000 0.203 203 K C 1.244 177.674 176.600 -0.282 0.000 1.177 203 K CA 0.932 57.067 56.287 -0.254 0.000 1.041 203 K CB 0.639 33.023 32.500 -0.192 0.000 1.312 203 K HN 1.617 nan 8.250 nan 0.000 0.526 204 G N 0.335 108.953 108.800 -0.304 0.000 2.624 204 G HA2 0.425 4.385 3.960 -0.001 0.000 0.217 204 G HA3 0.425 4.385 3.960 -0.001 0.000 0.217 204 G C 0.894 175.678 174.900 -0.193 0.000 1.506 204 G CA 0.445 45.381 45.100 -0.274 0.000 1.072 204 G HN 0.733 nan 8.290 nan 0.000 0.568 205 I N -3.293 117.157 120.570 -0.200 0.000 4.471 205 I HA 0.442 4.612 4.170 -0.001 0.000 0.326 205 I C -0.230 175.784 176.117 -0.172 0.000 1.300 205 I CA -0.279 60.878 61.300 -0.238 0.000 1.237 205 I CB -0.682 37.101 38.000 -0.363 0.000 1.195 205 I HN 0.073 nan 8.210 nan 0.000 0.427 206 F N 3.095 123.105 119.950 0.099 0.000 2.418 206 F HA 0.458 4.985 4.527 -0.000 0.000 0.341 206 F C 2.031 177.998 175.800 0.277 0.000 1.120 206 F CA 0.701 58.819 58.000 0.197 0.000 1.232 206 F CB 0.511 39.725 39.000 0.357 0.000 1.175 206 F HN 0.163 nan 8.300 nan 0.000 0.569 207 D N 0.260 120.909 120.400 0.415 0.000 2.348 207 D HA 0.251 4.890 4.640 -0.001 0.000 0.211 207 D C 0.753 177.224 176.300 0.285 0.000 0.998 207 D CA 1.032 55.216 54.000 0.307 0.000 0.873 207 D CB 0.419 41.323 40.800 0.174 0.000 0.925 207 D HN 0.394 nan 8.370 nan 0.000 0.524 208 S N -2.040 113.770 115.700 0.182 0.000 2.565 208 S HA 0.339 4.809 4.470 -0.001 0.000 0.269 208 S C 0.349 174.492 174.600 -0.760 0.000 1.153 208 S CA 0.124 58.123 58.200 -0.336 0.000 0.835 208 S CB 1.673 64.780 63.200 -0.155 0.000 1.122 208 S HN 0.177 nan 8.310 nan 0.000 0.462 209 E N 1.567 120.923 120.200 -1.407 0.000 2.051 209 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 209 E C 1.871 178.294 176.600 -0.295 0.000 0.991 209 E CA 2.255 57.996 56.400 -1.098 0.000 0.799 209 E CB -0.492 28.607 29.700 -1.002 0.000 0.748 209 E HN 0.835 nan 8.360 nan 0.000 0.449 210 D N 0.420 120.667 120.400 -0.256 0.000 2.149 210 D HA -0.232 4.408 4.640 -0.001 0.000 0.198 210 D C 1.839 178.091 176.300 -0.079 0.000 0.990 210 D CA 1.422 55.355 54.000 -0.111 0.000 0.839 210 D CB -0.614 40.133 40.800 -0.089 0.000 0.948 210 D HN 0.368 nan 8.370 nan 0.000 0.460 211 E N -1.495 118.666 120.200 -0.064 0.000 2.072 211 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 211 E C 1.937 178.469 176.600 -0.113 0.000 0.985 211 E CA 0.907 57.314 56.400 0.012 0.000 0.801 211 E CB -0.223 29.567 29.700 0.149 0.000 0.750 211 E HN 0.616 nan 8.360 nan 0.000 0.452 212 F N 1.451 121.170 119.950 -0.384 0.000 2.069 212 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 212 F C 1.930 177.568 175.800 -0.270 0.000 1.113 212 F CA 1.466 59.010 58.000 -0.761 0.000 1.214 212 F CB -0.441 38.364 39.000 -0.324 0.000 0.978 212 F HN -0.023 nan 8.300 nan 0.000 0.474 213 L N 0.060 121.045 121.223 -0.397 0.000 2.083 213 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 213 L C 2.240 178.937 176.870 -0.288 0.000 1.083 213 L CA 1.695 56.296 54.840 -0.398 0.000 0.752 213 L CB -0.846 41.175 42.059 -0.063 0.000 0.899 213 L HN 0.225 nan 8.230 nan 0.000 0.433 214 D N -0.488 119.797 120.400 -0.192 0.000 2.092 214 D HA -0.293 4.347 4.640 -0.001 0.000 0.193 214 D C 2.071 178.259 176.300 -0.187 0.000 0.994 214 D CA 1.436 55.352 54.000 -0.141 0.000 0.828 214 D CB -0.172 40.581 40.800 -0.078 0.000 0.963 214 D HN 0.261 nan 8.370 nan 0.000 0.450 215 Y N -0.644 119.459 120.300 -0.329 0.000 2.207 215 Y HA -0.104 4.446 4.550 -0.000 0.000 0.287 215 Y C 0.907 176.451 175.900 -0.594 0.000 1.156 215 Y CA 1.337 59.193 58.100 -0.407 0.000 1.182 215 Y CB -0.327 37.941 38.460 -0.321 0.000 0.979 215 Y HN 0.075 nan 8.280 nan 0.000 0.521 216 W N 2.459 123.576 121.300 -0.306 0.000 3.040 216 W HA 0.193 4.853 4.660 -0.001 0.000 0.444 216 W C 0.423 176.787 176.519 -0.259 0.000 0.793 216 W CA -0.819 56.332 57.345 -0.322 0.000 2.104 216 W CB -0.037 29.108 29.460 -0.525 0.000 1.060 216 W HN -0.270 nan 8.180 nan 0.000 0.842 217 R N 0.000 120.456 120.500 -0.073 0.000 2.786 217 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 217 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 217 R CB 0.000 30.234 30.300 -0.111 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535