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 1p9m_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLDPcGYISP ESPVVQLHSN FTAVcVLKEK cMDYFHVNAN YIVWKTNHFT DATA SEQUENCE IPKEQYTIIN RTASSVTFTD IASLNIQLTc NILTFGQLEQ NVYGITIISG DATA SEQUENCE LPPEKPKNLS cIVNEGKKMR cEWDGGRETH LETNFTLKSE WATHKFADcK DATA SEQUENCE AKRDTPTScT VDYSTVYFVN IEVWVEAENA LGKVTSDHIN FDPVYKVKPN DATA SEQUENCE PPHNLSVINS EELSSILKLT WTNPSIKSVI ILKYNIQYRT KDASTWSQIP DATA SEQUENCE PEDTASTRSS FTVQDLKPFT EYVFRIRCMK EDGKGYWSDW SEEASGIT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.883 176.870 0.022 0.000 1.165 2 L CA 0.000 54.851 54.840 0.018 0.000 0.813 2 L CB 0.000 42.071 42.059 0.019 0.000 0.961 3 L N -1.094 120.147 121.223 0.031 0.000 2.545 3 L HA 0.602 4.942 4.340 -0.000 0.000 0.258 3 L C -1.994 174.908 176.870 0.054 0.000 0.942 3 L CA -0.522 54.341 54.840 0.039 0.000 0.855 3 L CB 1.697 43.781 42.059 0.042 0.000 1.374 3 L HN 0.437 nan 8.230 nan 0.000 0.411 4 D N 3.942 124.375 120.400 0.055 0.000 2.232 4 D HA 0.509 5.149 4.640 -0.000 0.000 0.242 4 D C -2.105 174.252 176.300 0.095 0.000 1.093 4 D CA -0.567 53.475 54.000 0.069 0.000 0.845 4 D CB 2.073 42.905 40.800 0.052 0.000 1.124 4 D HN 0.439 nan 8.370 nan 0.000 0.467 5 P HA 0.138 nan 4.420 nan 0.000 0.279 5 P C 0.469 177.846 177.300 0.129 0.000 1.239 5 P CA -0.440 62.758 63.100 0.163 0.000 0.789 5 P CB 1.239 33.103 31.700 0.273 0.000 0.933 6 c N 2.199 120.870 118.600 0.118 0.000 2.479 6 c HA 0.311 4.881 4.570 -0.000 0.000 0.292 6 c C 1.373 175.490 174.090 0.045 0.000 1.497 6 c CA 1.297 57.685 56.329 0.097 0.000 1.714 6 c CB -1.896 40.669 42.510 0.091 0.000 1.610 6 c HN 0.891 nan 8.230 nan 0.000 0.589 7 G N -1.112 107.711 108.800 0.038 0.000 2.337 7 G HA2 0.446 4.406 3.960 -0.000 0.000 0.298 7 G HA3 0.446 4.406 3.960 -0.000 0.000 0.298 7 G C -1.598 173.224 174.900 -0.130 0.000 1.335 7 G CA -0.261 44.788 45.100 -0.084 0.000 0.875 7 G HN 0.466 nan 8.290 nan 0.000 0.579 8 Y N -1.180 118.914 120.300 -0.344 0.000 2.597 8 Y HA 0.850 5.400 4.550 -0.000 0.000 0.340 8 Y C -0.737 174.869 175.900 -0.490 0.000 1.097 8 Y CA -1.967 55.589 58.100 -0.907 0.000 1.037 8 Y CB 1.065 39.023 38.460 -0.836 0.000 1.305 8 Y HN 0.594 nan 8.280 nan 0.000 0.463 9 I N 2.053 122.504 120.570 -0.198 0.000 2.664 9 I HA 0.601 4.771 4.170 -0.000 0.000 0.308 9 I C -0.124 176.171 176.117 0.296 0.000 0.984 9 I CA -0.392 61.059 61.300 0.251 0.000 1.213 9 I CB 1.623 39.934 38.000 0.518 0.000 1.379 9 I HN 0.754 nan 8.210 nan 0.000 0.501 10 S N 5.028 120.885 115.700 0.262 0.000 2.563 10 S HA 0.466 4.936 4.470 -0.000 0.000 0.279 10 S C -2.791 171.916 174.600 0.178 0.000 1.155 10 S CA -0.788 57.543 58.200 0.219 0.000 0.928 10 S CB 1.813 65.154 63.200 0.236 0.000 1.107 10 S HN 0.405 nan 8.310 nan 0.000 0.462 11 P HA 0.152 nan 4.420 nan 0.000 0.269 11 P C 0.607 178.028 177.300 0.201 0.000 1.209 11 P CA -0.050 63.160 63.100 0.183 0.000 0.776 11 P CB 0.781 32.590 31.700 0.181 0.000 0.876 12 E N 2.742 123.037 120.200 0.158 0.000 1.993 12 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 12 E C 0.209 176.898 176.600 0.148 0.000 0.999 12 E CA 1.071 57.580 56.400 0.183 0.000 0.850 12 E CB -0.229 29.550 29.700 0.131 0.000 0.796 12 E HN 0.568 nan 8.360 nan 0.000 0.482 13 S N 2.352 118.104 115.700 0.088 0.000 2.415 13 S HA 0.436 4.906 4.470 -0.000 0.000 0.313 13 S C -2.209 172.400 174.600 0.015 0.000 1.067 13 S CA -1.320 56.907 58.200 0.045 0.000 1.099 13 S CB 1.381 64.597 63.200 0.026 0.000 0.991 13 S HN 0.175 nan 8.310 nan 0.000 0.491 14 P HA 0.673 nan 4.420 nan 0.000 0.295 14 P C -1.391 175.815 177.300 -0.157 0.000 1.319 14 P CA -0.970 62.073 63.100 -0.094 0.000 0.940 14 P CB 1.916 33.524 31.700 -0.155 0.000 1.192 15 V N 1.611 121.429 119.914 -0.161 0.000 2.555 15 V HA 0.226 4.346 4.120 -0.000 0.000 0.283 15 V C -0.030 175.969 176.094 -0.158 0.000 1.020 15 V CA -0.502 61.708 62.300 -0.150 0.000 0.883 15 V CB 1.745 33.517 31.823 -0.085 0.000 1.030 15 V HN 0.324 nan 8.190 nan 0.000 0.448 16 V N 3.298 123.084 119.914 -0.214 0.000 2.919 16 V HA 0.468 4.588 4.120 -0.000 0.000 0.316 16 V C 0.220 176.253 176.094 -0.103 0.000 1.077 16 V CA -0.978 61.220 62.300 -0.171 0.000 0.977 16 V CB 2.033 33.701 31.823 -0.259 0.000 1.039 16 V HN 0.876 nan 8.190 nan 0.000 0.441 17 Q N 0.898 120.668 119.800 -0.049 0.000 2.414 17 Q HA 0.016 4.356 4.340 -0.000 0.000 0.288 17 Q C 0.727 176.730 176.000 0.005 0.000 1.086 17 Q CA -0.280 55.520 55.803 -0.006 0.000 0.943 17 Q CB 0.355 29.104 28.738 0.017 0.000 1.282 17 Q HN 0.570 nan 8.270 nan 0.000 0.438 18 L N 1.985 123.239 121.223 0.052 0.000 2.021 18 L HA -0.271 4.069 4.340 -0.000 0.000 0.244 18 L C 1.086 177.989 176.870 0.055 0.000 1.094 18 L CA 2.037 56.923 54.840 0.078 0.000 0.842 18 L CB -0.752 41.438 42.059 0.218 0.000 0.921 18 L HN 0.690 nan 8.230 nan 0.000 0.435 19 H N -0.664 118.414 119.070 0.014 0.000 3.383 19 H HA 0.205 4.761 4.556 -0.000 0.000 0.283 19 H C 0.380 175.726 175.328 0.030 0.000 1.218 19 H CA 0.460 56.523 56.048 0.024 0.000 1.223 19 H CB -0.872 28.908 29.762 0.029 0.000 1.352 19 H HN 0.228 nan 8.280 nan 0.000 0.654 20 S N 0.117 115.868 115.700 0.085 0.000 2.610 20 S HA 0.155 4.625 4.470 -0.000 0.000 0.273 20 S C 0.425 175.078 174.600 0.089 0.000 1.274 20 S CA -0.923 57.320 58.200 0.072 0.000 1.023 20 S CB 0.786 64.005 63.200 0.032 0.000 0.962 20 S HN 0.596 nan 8.310 nan 0.000 0.523 21 N N 1.238 120.007 118.700 0.114 0.000 2.467 21 N HA 0.457 5.197 4.740 -0.000 0.000 0.262 21 N C -1.307 174.354 175.510 0.251 0.000 1.234 21 N CA 0.011 53.156 53.050 0.158 0.000 0.952 21 N CB 0.361 38.918 38.487 0.116 0.000 1.158 21 N HN 0.466 nan 8.380 nan 0.000 0.463 22 F N 0.480 120.467 119.950 0.061 0.000 2.622 22 F HA 0.356 4.883 4.527 -0.000 0.000 0.318 22 F C -1.345 174.502 175.800 0.078 0.000 1.135 22 F CA -0.587 57.431 58.000 0.029 0.000 1.015 22 F CB 1.506 40.463 39.000 -0.071 0.000 1.275 22 F HN 0.340 nan 8.300 nan 0.000 0.457 23 T N 5.574 119.795 114.554 -0.556 0.000 2.991 23 T HA 0.728 5.078 4.350 -0.000 0.000 0.347 23 T C -0.273 173.915 174.700 -0.854 0.000 1.122 23 T CA -0.333 61.425 62.100 -0.570 0.000 1.062 23 T CB 0.644 69.360 68.868 -0.252 0.000 1.043 23 T HN 0.787 nan 8.240 nan 0.000 0.491 24 A N 3.025 125.213 122.820 -1.054 0.000 2.316 24 A HA 0.839 5.159 4.320 -0.000 0.000 0.284 24 A C -0.177 177.166 177.584 -0.401 0.000 1.115 24 A CA -0.458 51.152 52.037 -0.712 0.000 0.812 24 A CB 0.617 19.287 19.000 -0.551 0.000 1.064 24 A HN 0.619 nan 8.150 nan 0.000 0.489 25 V N 0.436 120.298 119.914 -0.086 0.000 2.876 25 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 25 V C -0.376 175.878 176.094 0.267 0.000 1.085 25 V CA -0.682 61.668 62.300 0.083 0.000 0.945 25 V CB 1.581 33.413 31.823 0.016 0.000 1.017 25 V HN 1.166 nan 8.190 nan 0.000 0.428 26 c N 4.227 123.016 118.600 0.315 0.000 2.614 26 c HA 0.931 5.501 4.570 -0.000 0.000 0.320 26 c C -0.589 173.440 174.090 -0.101 0.000 1.200 26 c CA -0.221 56.162 56.329 0.090 0.000 1.700 26 c CB 1.040 43.520 42.510 -0.050 0.000 2.275 26 c HN 1.033 nan 8.230 nan 0.000 0.492 27 V N 4.512 124.240 119.914 -0.310 0.000 2.524 27 V HA 0.557 4.677 4.120 -0.000 0.000 0.297 27 V C -0.740 175.150 176.094 -0.339 0.000 1.035 27 V CA -0.540 61.542 62.300 -0.364 0.000 0.867 27 V CB 0.993 32.472 31.823 -0.574 0.000 1.004 27 V HN 0.844 nan 8.190 nan 0.000 0.426 28 L N 4.110 125.224 121.223 -0.183 0.000 2.371 28 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 28 L C 0.824 177.648 176.870 -0.076 0.000 1.124 28 L CA -0.279 54.498 54.840 -0.106 0.000 0.816 28 L CB 0.918 42.951 42.059 -0.044 0.000 1.129 28 L HN 0.681 nan 8.230 nan 0.000 0.448 29 K N 1.217 121.600 120.400 -0.028 0.000 2.118 29 K HA 0.073 4.393 4.320 -0.000 0.000 0.240 29 K C 0.485 177.102 176.600 0.027 0.000 1.035 29 K CA -0.586 55.703 56.287 0.004 0.000 0.899 29 K CB 0.816 33.338 32.500 0.036 0.000 1.085 29 K HN 0.436 nan 8.250 nan 0.000 0.498 30 E N 1.545 121.762 120.200 0.027 0.000 1.977 30 E HA -0.161 4.189 4.350 -0.000 0.000 0.201 30 E C 1.075 177.701 176.600 0.043 0.000 0.976 30 E CA 1.690 58.108 56.400 0.030 0.000 0.868 30 E CB -0.059 29.653 29.700 0.019 0.000 0.816 30 E HN 0.459 nan 8.360 nan 0.000 0.522 31 K N -0.548 119.867 120.400 0.025 0.000 2.163 31 K HA -0.368 3.952 4.320 -0.000 0.000 0.222 31 K C 2.264 178.895 176.600 0.051 0.000 0.990 31 K CA 2.363 58.656 56.287 0.009 0.000 0.959 31 K CB -1.245 31.240 32.500 -0.025 0.000 0.882 31 K HN 0.372 nan 8.250 nan 0.000 0.472 32 c N 0.630 119.312 118.600 0.138 0.000 2.376 32 c HA -0.189 4.381 4.570 -0.000 0.000 0.275 32 c C 2.726 176.989 174.090 0.289 0.000 1.200 32 c CA 1.248 57.782 56.329 0.342 0.000 1.756 32 c CB -0.921 41.830 42.510 0.402 0.000 2.050 32 c HN 0.498 nan 8.230 nan 0.000 0.460 33 M N 0.642 120.347 119.600 0.174 0.000 2.346 33 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 33 M C 1.191 177.540 176.300 0.081 0.000 1.064 33 M CA 1.578 56.961 55.300 0.138 0.000 1.083 33 M CB -0.544 32.114 32.600 0.096 0.000 1.399 33 M HN 0.443 nan 8.290 nan 0.000 0.435 34 D N -1.480 118.937 120.400 0.027 0.000 2.338 34 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 34 D C 1.251 177.443 176.300 -0.181 0.000 0.997 34 D CA 0.692 54.674 54.000 -0.031 0.000 0.880 34 D CB -0.040 40.763 40.800 0.005 0.000 0.980 34 D HN 0.300 nan 8.370 nan 0.000 0.509 35 Y N -0.673 119.386 120.300 -0.403 0.000 2.466 35 Y HA 0.159 4.709 4.550 -0.000 0.000 0.272 35 Y C 0.283 175.507 175.900 -1.125 0.000 1.169 35 Y CA 0.276 57.935 58.100 -0.735 0.000 1.285 35 Y CB -0.015 37.953 38.460 -0.819 0.000 1.078 35 Y HN -0.205 nan 8.280 nan 0.000 0.523 36 F N -2.747 117.024 119.950 -0.298 0.000 2.975 36 F HA 0.192 4.719 4.527 -0.000 0.000 0.366 36 F C 0.798 176.511 175.800 -0.145 0.000 1.071 36 F CA -0.198 57.643 58.000 -0.265 0.000 1.102 36 F CB 0.018 38.960 39.000 -0.096 0.000 1.176 36 F HN -0.038 nan 8.300 nan 0.000 0.545 37 H N -1.260 117.906 119.070 0.160 0.000 4.188 37 H HA -0.148 4.408 4.556 -0.000 0.000 0.157 37 H C 0.667 176.064 175.328 0.114 0.000 0.845 37 H CA 0.924 57.057 56.048 0.142 0.000 1.246 37 H CB -2.098 27.816 29.762 0.254 0.000 0.933 37 H HN 0.210 nan 8.280 nan 0.000 0.413 38 V N 1.536 121.581 119.914 0.219 0.000 3.003 38 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 38 V C 0.752 177.004 176.094 0.263 0.000 1.078 38 V CA 0.156 62.626 62.300 0.282 0.000 1.083 38 V CB 1.862 33.780 31.823 0.157 0.000 1.039 38 V HN 0.594 nan 8.190 nan 0.000 0.481 39 N N 1.325 120.181 118.700 0.260 0.000 3.522 39 N HA 0.589 5.329 4.740 -0.000 0.000 0.328 39 N C 0.462 175.991 175.510 0.032 0.000 1.623 39 N CA -0.281 52.828 53.050 0.098 0.000 0.812 39 N CB 0.755 39.274 38.487 0.053 0.000 2.008 39 N HN 0.828 nan 8.380 nan 0.000 0.601 40 A N -1.024 121.790 122.820 -0.010 0.000 2.285 40 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 40 A C 1.275 178.839 177.584 -0.034 0.000 1.188 40 A CA 1.280 53.305 52.037 -0.021 0.000 0.707 40 A CB -1.146 17.843 19.000 -0.019 0.000 0.771 40 A HN 0.598 nan 8.150 nan 0.000 0.488 41 N N -1.947 116.692 118.700 -0.101 0.000 2.463 41 N HA 0.037 4.777 4.740 -0.000 0.000 0.183 41 N C 0.071 175.463 175.510 -0.198 0.000 1.064 41 N CA 0.489 53.425 53.050 -0.191 0.000 0.879 41 N CB 0.151 38.422 38.487 -0.361 0.000 1.148 41 N HN 0.482 nan 8.380 nan 0.000 0.451 42 Y N 0.826 121.103 120.300 -0.038 0.000 2.506 42 Y HA 0.257 4.807 4.550 -0.000 0.000 0.333 42 Y C 0.347 176.226 175.900 -0.034 0.000 1.177 42 Y CA -0.384 57.696 58.100 -0.034 0.000 1.292 42 Y CB -0.304 38.132 38.460 -0.040 0.000 1.124 42 Y HN 0.006 nan 8.280 nan 0.000 0.507 43 I N 0.620 121.231 120.570 0.067 0.000 2.488 43 I HA 0.488 4.658 4.170 -0.000 0.000 0.299 43 I C -0.441 175.689 176.117 0.022 0.000 0.984 43 I CA -1.086 60.194 61.300 -0.034 0.000 1.250 43 I CB 1.164 39.083 38.000 -0.135 0.000 1.389 43 I HN -0.119 nan 8.210 nan 0.000 0.488 44 V N 3.056 122.920 119.914 -0.083 0.000 2.808 44 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 44 V C -1.544 174.505 176.094 -0.074 0.000 1.099 44 V CA -0.781 61.588 62.300 0.115 0.000 0.920 44 V CB 1.037 32.929 31.823 0.115 0.000 1.014 44 V HN 0.779 nan 8.190 nan 0.000 0.425 45 W N 2.515 123.945 121.300 0.216 0.000 2.449 45 W HA 0.851 5.511 4.660 -0.000 0.000 0.331 45 W C 0.187 176.786 176.519 0.134 0.000 1.119 45 W CA -0.343 57.047 57.345 0.075 0.000 1.240 45 W CB 1.602 30.982 29.460 -0.133 0.000 1.251 45 W HN 0.574 nan 8.180 nan 0.000 0.576 46 K N 0.025 120.628 120.400 0.339 0.000 2.536 46 K HA 0.332 4.652 4.320 -0.000 0.000 0.269 46 K C 0.463 177.213 176.600 0.250 0.000 0.965 46 K CA -0.575 55.858 56.287 0.242 0.000 0.860 46 K CB 2.374 34.961 32.500 0.145 0.000 1.423 46 K HN 0.492 nan 8.250 nan 0.000 0.438 47 T N -2.257 112.444 114.554 0.246 0.000 2.980 47 T HA 0.095 4.445 4.350 -0.000 0.000 0.239 47 T C 0.929 175.688 174.700 0.098 0.000 1.011 47 T CA 0.569 62.802 62.100 0.222 0.000 1.171 47 T CB -0.027 69.025 68.868 0.306 0.000 0.873 47 T HN 0.450 nan 8.240 nan 0.000 0.431 48 N N -0.478 118.259 118.700 0.063 0.000 2.441 48 N HA 0.134 4.874 4.740 -0.000 0.000 0.257 48 N C 0.591 175.851 175.510 -0.418 0.000 1.058 48 N CA 0.437 53.403 53.050 -0.141 0.000 0.853 48 N CB 1.050 39.511 38.487 -0.043 0.000 1.694 48 N HN 0.392 nan 8.380 nan 0.000 0.542 49 H N -1.557 117.609 119.070 0.161 0.000 3.723 49 H HA 0.106 4.662 4.556 -0.000 0.000 0.254 49 H C -0.774 174.668 175.328 0.190 0.000 1.097 49 H CA -0.433 55.698 56.048 0.138 0.000 1.170 49 H CB 0.225 30.052 29.762 0.109 0.000 1.378 49 H HN 0.005 nan 8.280 nan 0.000 0.834 50 F N 4.550 124.598 119.950 0.162 0.000 2.678 50 F HA 0.175 4.702 4.527 -0.000 0.000 0.358 50 F C 0.237 176.120 175.800 0.138 0.000 1.256 50 F CA 0.052 58.130 58.000 0.131 0.000 1.278 50 F CB -0.387 38.681 39.000 0.114 0.000 1.681 50 F HN -0.207 nan 8.300 nan 0.000 0.661 51 T N 6.369 120.888 114.554 -0.059 0.000 2.666 51 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 51 T C 0.955 175.498 174.700 -0.261 0.000 1.009 51 T CA 0.162 62.218 62.100 -0.074 0.000 1.238 51 T CB -0.546 68.302 68.868 -0.034 0.000 0.969 51 T HN 0.304 nan 8.240 nan 0.000 0.515 52 I N 7.282 127.807 120.570 -0.075 0.000 2.775 52 I HA 0.046 4.216 4.170 -0.000 0.000 0.290 52 I C -1.285 174.802 176.117 -0.050 0.000 1.203 52 I CA -1.568 59.694 61.300 -0.063 0.000 1.433 52 I CB 0.213 38.330 38.000 0.194 0.000 1.354 52 I HN 0.376 nan 8.210 nan 0.000 0.579 53 P HA 0.048 nan 4.420 nan 0.000 0.271 53 P C -0.852 176.289 177.300 -0.263 0.000 1.216 53 P CA -0.420 62.560 63.100 -0.200 0.000 0.776 53 P CB 0.497 32.108 31.700 -0.147 0.000 0.881 54 K N 2.260 122.369 120.400 -0.485 0.000 3.245 54 K HA -0.008 4.312 4.320 -0.000 0.000 0.285 54 K C 0.912 177.410 176.600 -0.171 0.000 1.156 54 K CA 0.374 56.278 56.287 -0.638 0.000 1.162 54 K CB -0.157 32.001 32.500 -0.569 0.000 1.365 54 K HN 0.486 nan 8.250 nan 0.000 0.316 55 E N 0.344 120.524 120.200 -0.034 0.000 2.290 55 E HA -0.069 4.281 4.350 -0.000 0.000 0.199 55 E C 1.096 177.710 176.600 0.022 0.000 0.912 55 E CA 0.274 56.666 56.400 -0.013 0.000 0.924 55 E CB 0.466 30.142 29.700 -0.039 0.000 0.901 55 E HN 0.370 nan 8.360 nan 0.000 0.487 56 Q N 0.257 120.090 119.800 0.054 0.000 2.222 56 Q HA 0.068 4.408 4.340 -0.000 0.000 0.206 56 Q C -0.547 175.416 176.000 -0.061 0.000 0.877 56 Q CA -0.053 55.706 55.803 -0.074 0.000 0.958 56 Q CB -0.092 28.476 28.738 -0.284 0.000 1.075 56 Q HN 0.198 nan 8.270 nan 0.000 0.483 57 Y N 1.759 121.984 120.300 -0.125 0.000 2.452 57 Y HA 0.325 4.875 4.550 -0.000 0.000 0.348 57 Y C 0.257 176.136 175.900 -0.035 0.000 0.985 57 Y CA -0.160 57.911 58.100 -0.048 0.000 1.214 57 Y CB 1.267 39.746 38.460 0.032 0.000 1.136 57 Y HN -0.128 nan 8.280 nan 0.000 0.523 58 T N 4.978 119.553 114.554 0.035 0.000 2.876 58 T HA 0.534 4.884 4.350 -0.000 0.000 0.289 58 T C -0.704 174.016 174.700 0.033 0.000 1.014 58 T CA -0.592 61.519 62.100 0.019 0.000 0.986 58 T CB 1.227 70.075 68.868 -0.033 0.000 1.021 58 T HN 0.137 nan 8.240 nan 0.000 0.458 59 I N 3.452 124.039 120.570 0.028 0.000 2.307 59 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 59 I C 0.769 176.888 176.117 0.004 0.000 1.021 59 I CA -0.169 61.145 61.300 0.023 0.000 1.224 59 I CB 0.319 38.326 38.000 0.011 0.000 1.376 59 I HN 0.647 nan 8.210 nan 0.000 0.470 60 I N 3.842 124.414 120.570 0.003 0.000 5.414 60 I HA 0.091 4.261 4.170 -0.000 0.000 0.219 60 I C 1.022 177.134 176.117 -0.009 0.000 0.931 60 I CA -0.263 61.033 61.300 -0.007 0.000 1.560 60 I CB -0.158 37.837 38.000 -0.009 0.000 1.386 60 I HN 0.493 nan 8.210 nan 0.000 0.442 61 N N 1.135 119.828 118.700 -0.012 0.000 2.340 61 N HA 0.042 4.782 4.740 -0.000 0.000 0.236 61 N C 0.209 175.709 175.510 -0.017 0.000 1.296 61 N CA -0.152 52.889 53.050 -0.015 0.000 0.896 61 N CB 0.405 38.880 38.487 -0.021 0.000 1.127 61 N HN 0.211 nan 8.380 nan 0.000 0.442 62 R N 0.038 120.528 120.500 -0.017 0.000 2.340 62 R HA -0.038 4.302 4.340 -0.000 0.000 0.215 62 R C 0.736 177.025 176.300 -0.018 0.000 1.017 62 R CA 0.518 56.607 56.100 -0.019 0.000 1.111 62 R CB -0.050 30.240 30.300 -0.016 0.000 1.049 62 R HN 0.496 nan 8.270 nan 0.000 0.490 63 T N -1.689 112.851 114.554 -0.024 0.000 3.328 63 T HA 0.394 4.744 4.350 -0.000 0.000 0.305 63 T C -0.839 173.828 174.700 -0.056 0.000 0.939 63 T CA -0.036 62.044 62.100 -0.034 0.000 0.950 63 T CB 0.600 69.445 68.868 -0.037 0.000 1.182 63 T HN 0.166 nan 8.240 nan 0.000 0.545 64 A N 0.493 123.291 122.820 -0.037 0.000 2.517 64 A HA 0.763 5.083 4.320 -0.000 0.000 0.297 64 A C -0.642 176.955 177.584 0.022 0.000 1.050 64 A CA -0.573 51.446 52.037 -0.030 0.000 0.694 64 A CB 1.810 20.780 19.000 -0.050 0.000 1.277 64 A HN 0.238 nan 8.150 nan 0.000 0.400 65 S N 0.616 116.369 115.700 0.089 0.000 2.536 65 S HA 0.836 5.306 4.470 -0.000 0.000 0.298 65 S C 0.015 174.755 174.600 0.234 0.000 1.083 65 S CA 0.257 58.554 58.200 0.162 0.000 0.995 65 S CB 1.295 64.633 63.200 0.230 0.000 1.058 65 S HN 1.890 nan 8.310 nan 0.000 0.488 66 S N 2.272 118.000 115.700 0.046 0.000 2.664 66 S HA 0.901 5.371 4.470 -0.000 0.000 0.304 66 S C -0.500 173.822 174.600 -0.463 0.000 1.099 66 S CA -0.606 57.496 58.200 -0.163 0.000 1.003 66 S CB 1.208 64.318 63.200 -0.149 0.000 1.092 66 S HN 0.689 nan 8.310 nan 0.000 0.525 67 V N 0.067 119.548 119.914 -0.721 0.000 3.155 67 V HA 0.878 4.997 4.120 -0.000 0.000 0.313 67 V C -0.287 175.510 176.094 -0.494 0.000 1.162 67 V CA -0.793 60.997 62.300 -0.850 0.000 1.048 67 V CB 1.747 32.827 31.823 -1.239 0.000 1.092 67 V HN 1.100 nan 8.190 nan 0.000 0.447 68 T N 1.081 115.372 114.554 -0.439 0.000 2.942 68 T HA 0.664 5.014 4.350 -0.000 0.000 0.327 68 T C -1.686 172.850 174.700 -0.274 0.000 1.360 68 T CA -0.215 61.764 62.100 -0.202 0.000 1.055 68 T CB 1.377 70.145 68.868 -0.166 0.000 1.261 68 T HN 0.376 nan 8.240 nan 0.000 0.485 69 F N 1.245 121.161 119.950 -0.057 0.000 2.536 69 F HA 0.389 4.916 4.527 -0.000 0.000 0.322 69 F C 1.662 177.478 175.800 0.027 0.000 1.144 69 F CA -0.906 57.100 58.000 0.010 0.000 0.924 69 F CB 1.650 40.688 39.000 0.064 0.000 1.181 69 F HN 0.583 nan 8.300 nan 0.000 0.438 70 T N 0.869 115.507 114.554 0.140 0.000 2.597 70 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 70 T C -0.072 174.707 174.700 0.131 0.000 1.053 70 T CA 2.251 64.414 62.100 0.105 0.000 1.165 70 T CB -0.426 68.487 68.868 0.076 0.000 0.863 70 T HN 0.739 nan 8.240 nan 0.000 0.427 71 D N -0.877 119.605 120.400 0.136 0.000 2.966 71 D HA 0.342 4.981 4.640 -0.000 0.000 0.222 71 D C -1.057 175.252 176.300 0.016 0.000 1.292 71 D CA -0.645 53.409 54.000 0.090 0.000 0.907 71 D CB 0.388 41.254 40.800 0.111 0.000 1.621 71 D HN 0.215 nan 8.370 nan 0.000 0.557 72 I N 2.126 122.672 120.570 -0.041 0.000 2.587 72 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 72 I C 1.293 177.252 176.117 -0.264 0.000 1.134 72 I CA -0.123 61.106 61.300 -0.118 0.000 1.410 72 I CB 0.974 38.881 38.000 -0.155 0.000 1.392 72 I HN 0.734 nan 8.210 nan 0.000 0.545 73 A N 4.781 127.488 122.820 -0.188 0.000 1.862 73 A HA 0.036 4.356 4.320 -0.000 0.000 0.211 73 A C 1.391 178.866 177.584 -0.181 0.000 1.220 73 A CA 0.711 52.614 52.037 -0.224 0.000 0.616 73 A CB -0.005 18.931 19.000 -0.107 0.000 0.878 73 A HN 0.626 nan 8.150 nan 0.000 0.453 74 S N -1.559 114.060 115.700 -0.135 0.000 2.745 74 S HA 0.573 5.043 4.470 -0.000 0.000 0.292 74 S C 0.435 174.949 174.600 -0.143 0.000 1.127 74 S CA 0.009 58.128 58.200 -0.134 0.000 1.007 74 S CB 0.926 64.064 63.200 -0.104 0.000 1.165 74 S HN 0.731 nan 8.310 nan 0.000 0.544 75 L N 0.244 121.383 121.223 -0.139 0.000 3.184 75 L HA 0.656 4.996 4.340 -0.000 0.000 0.283 75 L C 0.513 177.321 176.870 -0.102 0.000 1.218 75 L CA -0.187 54.576 54.840 -0.128 0.000 1.028 75 L CB -0.330 41.656 42.059 -0.122 0.000 1.400 75 L HN 0.497 nan 8.230 nan 0.000 0.591 76 N N 0.651 119.297 118.700 -0.089 0.000 2.205 76 N HA 0.301 5.041 4.740 -0.000 0.000 0.201 76 N C 0.502 175.981 175.510 -0.051 0.000 1.128 76 N CA -0.319 52.693 53.050 -0.064 0.000 0.867 76 N CB 0.306 38.761 38.487 -0.053 0.000 0.996 76 N HN 0.321 nan 8.380 nan 0.000 0.503 77 I N 1.536 122.069 120.570 -0.062 0.000 2.932 77 I HA -0.105 4.065 4.170 -0.000 0.000 0.295 77 I C 0.130 176.232 176.117 -0.025 0.000 1.227 77 I CA 0.681 61.960 61.300 -0.036 0.000 1.429 77 I CB 0.434 38.388 38.000 -0.077 0.000 1.339 77 I HN 0.342 nan 8.210 nan 0.000 0.589 78 Q N 5.945 125.760 119.800 0.025 0.000 2.961 78 Q HA 0.446 4.786 4.340 -0.000 0.000 0.223 78 Q C -1.395 174.668 176.000 0.106 0.000 0.859 78 Q CA -0.624 55.205 55.803 0.042 0.000 0.771 78 Q CB 0.787 29.534 28.738 0.015 0.000 1.389 78 Q HN 0.524 nan 8.270 nan 0.000 0.460 79 L N 2.153 123.477 121.223 0.168 0.000 2.482 79 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 79 L C 0.246 177.269 176.870 0.256 0.000 1.228 79 L CA 0.638 55.651 54.840 0.289 0.000 0.827 79 L CB 0.558 42.856 42.059 0.399 0.000 1.099 79 L HN 0.806 nan 8.230 nan 0.000 0.494 80 T N -1.402 113.319 114.554 0.280 0.000 3.071 80 T HA 0.203 4.553 4.350 -0.000 0.000 0.311 80 T C -0.758 173.926 174.700 -0.026 0.000 1.042 80 T CA -0.748 61.424 62.100 0.121 0.000 1.028 80 T CB 1.092 69.990 68.868 0.049 0.000 1.068 80 T HN 0.591 nan 8.240 nan 0.000 0.451 81 c N 4.831 123.347 118.600 -0.141 0.000 2.373 81 c HA 0.580 5.150 4.570 -0.000 0.000 0.354 81 c C -0.365 173.567 174.090 -0.263 0.000 1.249 81 c CA -0.313 55.749 56.329 -0.446 0.000 1.784 81 c CB -1.696 40.620 42.510 -0.324 0.000 2.408 81 c HN 0.855 nan 8.230 nan 0.000 0.542 82 N N 6.137 124.658 118.700 -0.299 0.000 2.258 82 N HA 0.520 5.260 4.740 -0.000 0.000 0.299 82 N C -0.322 175.093 175.510 -0.158 0.000 1.047 82 N CA -0.392 52.556 53.050 -0.170 0.000 0.814 82 N CB 1.763 40.189 38.487 -0.101 0.000 1.413 82 N HN 0.733 nan 8.380 nan 0.000 0.478 83 I N -1.801 118.689 120.570 -0.133 0.000 3.502 83 I HA 0.397 4.567 4.170 -0.000 0.000 0.302 83 I C 0.505 176.582 176.117 -0.067 0.000 1.170 83 I CA -0.673 60.570 61.300 -0.095 0.000 0.953 83 I CB 0.695 38.618 38.000 -0.129 0.000 1.475 83 I HN 0.253 nan 8.210 nan 0.000 0.657 84 L N 1.229 122.436 121.223 -0.028 0.000 3.016 84 L HA 0.135 4.475 4.340 -0.000 0.000 0.267 84 L C 0.953 177.789 176.870 -0.058 0.000 1.182 84 L CA 1.099 55.928 54.840 -0.018 0.000 0.997 84 L CB -0.359 41.741 42.059 0.068 0.000 1.354 84 L HN 1.002 nan 8.230 nan 0.000 0.569 85 T N -2.695 111.802 114.554 -0.094 0.000 3.799 85 T HA -0.369 3.981 4.350 -0.000 0.000 0.358 85 T C 0.738 175.459 174.700 0.034 0.000 0.759 85 T CA 0.915 62.992 62.100 -0.039 0.000 1.869 85 T CB -3.056 65.769 68.868 -0.072 0.000 1.837 85 T HN 0.522 nan 8.240 nan 0.000 0.762 86 F N -0.685 119.044 119.950 -0.368 0.000 2.925 86 F HA -0.242 4.285 4.527 -0.000 0.000 0.239 86 F C 1.037 176.708 175.800 -0.215 0.000 1.009 86 F CA 0.509 58.207 58.000 -0.503 0.000 0.847 86 F CB -1.160 37.588 39.000 -0.421 0.000 0.719 86 F HN 0.859 nan 8.300 nan 0.000 0.826 87 G N -0.100 108.702 108.800 0.003 0.000 3.686 87 G HA2 0.098 4.058 3.960 -0.000 0.000 0.132 87 G HA3 0.098 4.058 3.960 -0.000 0.000 0.132 87 G C 0.230 175.119 174.900 -0.019 0.000 1.319 87 G CA 0.683 45.747 45.100 -0.059 0.000 1.060 87 G HN 0.388 nan 8.290 nan 0.000 0.487 88 Q N -0.440 119.349 119.800 -0.018 0.000 1.656 88 Q HA 0.167 4.507 4.340 -0.000 0.000 0.159 88 Q C -0.676 175.316 176.000 -0.014 0.000 0.744 88 Q CA 0.028 55.826 55.803 -0.008 0.000 0.767 88 Q CB 0.321 29.052 28.738 -0.013 0.000 1.205 88 Q HN 0.397 nan 8.270 nan 0.000 0.368 89 L N 3.322 124.528 121.223 -0.027 0.000 2.342 89 L HA 0.239 4.579 4.340 -0.000 0.000 0.285 89 L C 0.001 176.841 176.870 -0.050 0.000 1.095 89 L CA -0.053 54.764 54.840 -0.038 0.000 0.843 89 L CB 0.766 42.793 42.059 -0.052 0.000 1.201 89 L HN 0.001 nan 8.230 nan 0.000 0.445 90 E N 2.795 122.977 120.200 -0.030 0.000 2.705 90 E HA 0.045 4.395 4.350 -0.000 0.000 0.272 90 E C -0.233 176.337 176.600 -0.050 0.000 1.528 90 E CA -0.013 56.369 56.400 -0.029 0.000 1.750 90 E CB -0.268 29.433 29.700 0.002 0.000 1.439 90 E HN 0.480 nan 8.360 nan 0.000 0.449 91 Q N 0.766 120.511 119.800 -0.091 0.000 2.361 91 Q HA 0.044 4.384 4.340 -0.000 0.000 0.276 91 Q C 0.143 176.075 176.000 -0.113 0.000 1.022 91 Q CA -0.134 55.602 55.803 -0.112 0.000 0.898 91 Q CB 0.456 29.084 28.738 -0.184 0.000 1.246 91 Q HN 0.207 nan 8.270 nan 0.000 0.410 92 N N 0.610 119.260 118.700 -0.082 0.000 2.530 92 N HA 0.067 4.807 4.740 -0.000 0.000 0.273 92 N C -0.219 175.252 175.510 -0.065 0.000 1.173 92 N CA 0.029 53.038 53.050 -0.068 0.000 0.967 92 N CB 0.948 39.408 38.487 -0.045 0.000 1.109 92 N HN 0.319 nan 8.380 nan 0.000 0.453 93 V N 1.797 121.683 119.914 -0.047 0.000 2.784 93 V HA 0.267 4.387 4.120 -0.000 0.000 0.231 93 V C -0.259 175.911 176.094 0.126 0.000 1.128 93 V CA 0.477 62.779 62.300 0.004 0.000 1.178 93 V CB -0.675 31.123 31.823 -0.042 0.000 0.943 93 V HN 0.711 nan 8.190 nan 0.000 0.500 94 Y N -1.081 119.190 120.300 -0.049 0.000 2.818 94 Y HA 0.758 5.308 4.550 -0.000 0.000 0.322 94 Y C -0.104 175.803 175.900 0.012 0.000 1.323 94 Y CA -0.243 57.860 58.100 0.004 0.000 1.090 94 Y CB 1.965 40.451 38.460 0.042 0.000 1.328 94 Y HN 0.321 nan 8.280 nan 0.000 0.482 95 G N 0.996 109.640 108.800 -0.260 0.000 2.387 95 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 95 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 95 G C -2.334 172.499 174.900 -0.113 0.000 1.509 95 G CA -0.082 44.975 45.100 -0.072 0.000 0.806 95 G HN 0.906 nan 8.290 nan 0.000 0.546 96 I N -2.630 117.965 120.570 0.042 0.000 3.434 96 I HA 0.921 5.091 4.170 -0.000 0.000 0.317 96 I C -0.136 176.006 176.117 0.041 0.000 1.230 96 I CA -1.267 60.060 61.300 0.045 0.000 0.918 96 I CB 1.614 39.697 38.000 0.139 0.000 1.337 96 I HN 0.830 nan 8.210 nan 0.000 0.482 97 T N -0.408 114.159 114.554 0.022 0.000 2.812 97 T HA 0.756 5.106 4.350 -0.000 0.000 0.282 97 T C -0.488 174.193 174.700 -0.031 0.000 0.990 97 T CA -0.269 61.828 62.100 -0.005 0.000 0.960 97 T CB 0.854 69.710 68.868 -0.020 0.000 0.948 97 T HN 0.596 nan 8.240 nan 0.000 0.438 98 I N 5.045 125.577 120.570 -0.063 0.000 2.316 98 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 98 I C 0.411 176.436 176.117 -0.154 0.000 1.107 98 I CA -0.896 60.313 61.300 -0.150 0.000 1.219 98 I CB 0.212 38.079 38.000 -0.221 0.000 1.455 98 I HN 0.663 nan 8.210 nan 0.000 0.498 99 I N 2.280 122.772 120.570 -0.130 0.000 2.337 99 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 99 I C 0.389 176.432 176.117 -0.124 0.000 1.046 99 I CA 0.195 61.432 61.300 -0.106 0.000 1.324 99 I CB 1.102 39.060 38.000 -0.070 0.000 1.409 99 I HN 0.363 nan 8.210 nan 0.000 0.494 100 S N 4.393 120.022 115.700 -0.118 0.000 2.718 100 S HA 1.008 5.478 4.470 -0.000 0.000 0.292 100 S C -0.002 174.576 174.600 -0.036 0.000 1.125 100 S CA 0.279 58.415 58.200 -0.106 0.000 1.013 100 S CB 1.477 64.597 63.200 -0.132 0.000 1.192 100 S HN 1.268 nan 8.310 nan 0.000 0.535 101 G N -0.469 108.333 108.800 0.004 0.000 2.369 101 G HA2 0.344 4.304 3.960 -0.000 0.000 0.295 101 G HA3 0.344 4.304 3.960 -0.000 0.000 0.295 101 G C -2.071 172.872 174.900 0.072 0.000 1.298 101 G CA -0.285 44.873 45.100 0.098 0.000 0.940 101 G HN 1.300 nan 8.290 nan 0.000 0.536 102 L N -2.008 119.262 121.223 0.079 0.000 2.301 102 L HA 0.945 5.285 4.340 -0.000 0.000 0.264 102 L C -2.331 174.549 176.870 0.017 0.000 1.016 102 L CA -2.481 52.386 54.840 0.045 0.000 0.821 102 L CB 1.115 43.209 42.059 0.058 0.000 1.346 102 L HN 0.505 nan 8.230 nan 0.000 0.429 103 P HA 0.258 nan 4.420 nan 0.000 0.272 103 P C -2.727 174.583 177.300 0.016 0.000 1.240 103 P CA -0.936 62.170 63.100 0.011 0.000 0.791 103 P CB -0.029 31.678 31.700 0.012 0.000 0.978 104 P HA 0.282 nan 4.420 nan 0.000 0.278 104 P C -0.427 176.906 177.300 0.057 0.000 1.266 104 P CA -0.219 62.914 63.100 0.056 0.000 0.807 104 P CB 1.210 32.961 31.700 0.085 0.000 1.094 105 E N -0.148 120.096 120.200 0.072 0.000 2.227 105 E HA 0.246 4.596 4.350 -0.000 0.000 0.268 105 E C -0.068 176.561 176.600 0.049 0.000 0.990 105 E CA -1.094 55.336 56.400 0.049 0.000 0.856 105 E CB 1.263 30.988 29.700 0.042 0.000 1.159 105 E HN 0.328 nan 8.360 nan 0.000 0.401 106 K N 2.526 122.937 120.400 0.020 0.000 2.472 106 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 106 K C -2.325 174.266 176.600 -0.014 0.000 1.028 106 K CA -1.192 55.093 56.287 -0.002 0.000 1.045 106 K CB 0.130 32.619 32.500 -0.017 0.000 0.902 106 K HN 0.095 nan 8.250 nan 0.000 0.478 107 P HA 0.010 nan 4.420 nan 0.000 0.267 107 P C -1.137 176.119 177.300 -0.072 0.000 1.200 107 P CA 0.279 63.305 63.100 -0.122 0.000 0.772 107 P CB 0.626 32.121 31.700 -0.341 0.000 0.855 108 K N 1.755 122.143 120.400 -0.020 0.000 2.509 108 K HA 0.363 4.683 4.320 -0.000 0.000 0.266 108 K C -0.437 176.197 176.600 0.057 0.000 0.987 108 K CA -0.813 55.480 56.287 0.010 0.000 0.868 108 K CB 1.445 33.953 32.500 0.014 0.000 1.421 108 K HN 0.157 nan 8.250 nan 0.000 0.444 109 N N 0.535 119.263 118.700 0.047 0.000 2.776 109 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 109 N C -1.122 174.448 175.510 0.100 0.000 1.111 109 N CA 0.225 53.312 53.050 0.062 0.000 0.711 109 N CB -1.113 37.410 38.487 0.060 0.000 1.065 109 N HN 0.401 nan 8.380 nan 0.000 0.556 110 L N 0.435 121.712 121.223 0.090 0.000 2.456 110 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 110 L C 0.177 177.086 176.870 0.065 0.000 1.124 110 L CA 0.364 55.278 54.840 0.123 0.000 0.880 110 L CB 0.586 42.667 42.059 0.037 0.000 1.192 110 L HN 0.170 nan 8.230 nan 0.000 0.463 111 S N 4.970 120.728 115.700 0.095 0.000 2.571 111 S HA 0.681 5.151 4.470 -0.000 0.000 0.284 111 S C -0.399 174.253 174.600 0.086 0.000 1.128 111 S CA -0.673 57.565 58.200 0.064 0.000 0.970 111 S CB 0.608 63.859 63.200 0.084 0.000 1.039 111 S HN 0.811 nan 8.310 nan 0.000 0.485 112 c N 3.894 122.558 118.600 0.107 0.000 2.380 112 c HA 0.853 5.423 4.570 -0.000 0.000 0.393 112 c C 0.014 174.220 174.090 0.192 0.000 1.284 112 c CA -0.644 55.791 56.329 0.177 0.000 2.033 112 c CB 0.525 43.250 42.510 0.358 0.000 2.165 112 c HN 0.924 nan 8.230 nan 0.000 0.540 113 I N -0.508 120.129 120.570 0.111 0.000 2.721 113 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 113 I C -1.908 174.175 176.117 -0.056 0.000 1.674 113 I CA -0.259 61.043 61.300 0.003 0.000 0.993 113 I CB 1.542 39.396 38.000 -0.243 0.000 1.448 113 I HN 0.389 nan 8.210 nan 0.000 0.500 114 V N 5.939 125.820 119.914 -0.055 0.000 2.340 114 V HA 0.375 4.495 4.120 -0.000 0.000 0.277 114 V C -0.139 175.919 176.094 -0.061 0.000 1.017 114 V CA -0.594 61.664 62.300 -0.070 0.000 0.820 114 V CB 1.170 32.962 31.823 -0.052 0.000 1.028 114 V HN 0.667 nan 8.190 nan 0.000 0.436 115 N N 2.758 121.401 118.700 -0.096 0.000 2.525 115 N HA 0.192 4.932 4.740 -0.000 0.000 0.271 115 N C 0.127 175.607 175.510 -0.048 0.000 1.194 115 N CA -0.491 52.508 53.050 -0.086 0.000 0.964 115 N CB 1.327 39.752 38.487 -0.104 0.000 1.126 115 N HN 0.728 nan 8.380 nan 0.000 0.452 116 E N 0.891 121.070 120.200 -0.034 0.000 2.585 116 E HA -0.063 4.287 4.350 -0.000 0.000 0.252 116 E C 0.938 177.524 176.600 -0.023 0.000 0.981 116 E CA 0.694 57.086 56.400 -0.014 0.000 0.943 116 E CB -0.013 29.678 29.700 -0.015 0.000 0.923 116 E HN 0.768 nan 8.360 nan 0.000 0.486 117 G N 4.916 113.709 108.800 -0.012 0.000 4.677 117 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 117 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 117 G C -0.339 174.532 174.900 -0.049 0.000 1.506 117 G CA 0.084 45.169 45.100 -0.025 0.000 1.016 117 G HN 0.563 nan 8.290 nan 0.000 0.653 118 K N 2.223 122.585 120.400 -0.064 0.000 2.455 118 K HA 0.353 4.673 4.320 -0.000 0.000 0.269 118 K C 0.736 177.267 176.600 -0.116 0.000 0.972 118 K CA 0.326 56.560 56.287 -0.087 0.000 0.938 118 K CB 0.369 32.815 32.500 -0.091 0.000 0.931 118 K HN 0.560 nan 8.250 nan 0.000 0.507 119 K N 0.639 120.950 120.400 -0.149 0.000 2.233 119 K HA 0.191 4.511 4.320 -0.000 0.000 0.239 119 K C 0.822 177.289 176.600 -0.222 0.000 1.064 119 K CA -0.358 55.801 56.287 -0.214 0.000 0.884 119 K CB 0.156 32.494 32.500 -0.270 0.000 1.166 119 K HN 0.574 nan 8.250 nan 0.000 0.512 120 M N 0.777 120.205 119.600 -0.287 0.000 2.226 120 M HA 0.105 4.585 4.480 -0.000 0.000 0.324 120 M C -0.367 175.822 176.300 -0.186 0.000 1.112 120 M CA 0.351 55.514 55.300 -0.228 0.000 1.176 120 M CB 0.558 33.005 32.600 -0.255 0.000 1.430 120 M HN 0.493 nan 8.290 nan 0.000 0.462 121 R N 3.215 123.648 120.500 -0.111 0.000 2.549 121 R HA 0.413 4.753 4.340 -0.000 0.000 0.291 121 R C -2.298 173.982 176.300 -0.032 0.000 1.164 121 R CA -0.641 55.404 56.100 -0.091 0.000 0.973 121 R CB 0.890 31.120 30.300 -0.117 0.000 1.210 121 R HN 0.863 nan 8.270 nan 0.000 0.422 122 c N 3.904 122.520 118.600 0.026 0.000 2.319 122 c HA 0.486 5.056 4.570 -0.000 0.000 0.335 122 c C 0.402 174.530 174.090 0.062 0.000 1.274 122 c CA -0.582 55.811 56.329 0.106 0.000 1.806 122 c CB 0.634 43.265 42.510 0.202 0.000 2.329 122 c HN 0.921 nan 8.230 nan 0.000 0.524 123 E N 1.947 122.140 120.200 -0.013 0.000 2.469 123 E HA 0.857 5.207 4.350 -0.000 0.000 0.246 123 E C -0.821 175.781 176.600 0.003 0.000 0.969 123 E CA -0.588 55.623 56.400 -0.315 0.000 0.881 123 E CB 1.512 31.041 29.700 -0.286 0.000 1.320 123 E HN 0.822 nan 8.360 nan 0.000 0.421 124 W N -1.165 120.068 121.300 -0.113 0.000 2.832 124 W HA 0.416 5.076 4.660 -0.000 0.000 0.431 124 W C -2.190 174.247 176.519 -0.136 0.000 0.926 124 W CA -0.709 56.559 57.345 -0.128 0.000 1.086 124 W CB 0.055 29.410 29.460 -0.175 0.000 1.483 124 W HN 0.261 nan 8.180 nan 0.000 0.582 125 D N 0.894 121.441 120.400 0.244 0.000 2.408 125 D HA 0.467 5.107 4.640 -0.000 0.000 0.243 125 D C 0.053 176.459 176.300 0.177 0.000 1.075 125 D CA -0.271 53.803 54.000 0.124 0.000 0.832 125 D CB 1.915 42.757 40.800 0.070 0.000 1.162 125 D HN 0.787 nan 8.370 nan 0.000 0.515 126 G N 0.808 109.697 108.800 0.149 0.000 2.448 126 G HA2 0.482 4.442 3.960 -0.000 0.000 0.285 126 G HA3 0.482 4.442 3.960 -0.000 0.000 0.285 126 G C 0.663 175.656 174.900 0.155 0.000 1.176 126 G CA -0.510 44.706 45.100 0.193 0.000 0.852 126 G HN 0.366 nan 8.290 nan 0.000 0.530 127 G N 0.400 109.293 108.800 0.156 0.000 2.661 127 G HA2 0.395 4.355 3.960 -0.000 0.000 0.272 127 G HA3 0.395 4.355 3.960 -0.000 0.000 0.272 127 G C 0.577 175.522 174.900 0.075 0.000 1.296 127 G CA -0.508 44.649 45.100 0.096 0.000 0.998 127 G HN 0.962 nan 8.290 nan 0.000 0.553 128 R N -0.438 120.086 120.500 0.039 0.000 2.678 128 R HA 0.129 4.469 4.340 -0.000 0.000 0.264 128 R C 0.199 176.488 176.300 -0.019 0.000 0.995 128 R CA -0.138 55.968 56.100 0.010 0.000 1.098 128 R CB 0.009 30.309 30.300 -0.000 0.000 0.949 128 R HN 0.458 nan 8.270 nan 0.000 0.422 129 E N 1.350 121.516 120.200 -0.057 0.000 2.905 129 E HA -0.077 4.273 4.350 -0.000 0.000 0.240 129 E C -0.811 175.627 176.600 -0.270 0.000 0.990 129 E CA 0.797 57.115 56.400 -0.137 0.000 0.954 129 E CB 0.060 29.660 29.700 -0.165 0.000 0.908 129 E HN 0.556 nan 8.360 nan 0.000 0.532 130 T N 6.644 121.090 114.554 -0.180 0.000 2.743 130 T HA 0.121 4.471 4.350 -0.000 0.000 0.293 130 T C 0.485 175.069 174.700 -0.192 0.000 0.945 130 T CA -0.510 61.489 62.100 -0.169 0.000 1.030 130 T CB 0.513 69.341 68.868 -0.066 0.000 0.912 130 T HN 0.459 nan 8.240 nan 0.000 0.483 131 H N 2.152 121.222 119.070 -0.001 0.000 2.556 131 H HA 0.151 4.707 4.556 -0.000 0.000 0.268 131 H C 0.244 175.557 175.328 -0.024 0.000 0.996 131 H CA 0.254 56.296 56.048 -0.011 0.000 1.157 131 H CB 0.077 29.833 29.762 -0.011 0.000 1.355 131 H HN 0.261 nan 8.280 nan 0.000 0.597 132 L N 0.231 121.484 121.223 0.049 0.000 2.331 132 L HA 0.205 4.545 4.340 -0.000 0.000 0.268 132 L C 0.858 177.715 176.870 -0.023 0.000 1.015 132 L CA -0.682 54.163 54.840 0.010 0.000 0.807 132 L CB 1.114 43.169 42.059 -0.006 0.000 1.293 132 L HN -0.084 nan 8.230 nan 0.000 0.451 133 E N 0.821 121.002 120.200 -0.032 0.000 1.985 133 E HA 0.140 4.490 4.350 -0.000 0.000 0.268 133 E C -0.783 175.767 176.600 -0.084 0.000 1.219 133 E CA 0.000 56.370 56.400 -0.051 0.000 0.942 133 E CB -0.000 29.676 29.700 -0.039 0.000 1.045 133 E HN 0.505 nan 8.360 nan 0.000 0.413 134 T N 2.832 117.306 114.554 -0.132 0.000 2.928 134 T HA 0.288 4.638 4.350 -0.000 0.000 0.284 134 T C -0.015 174.493 174.700 -0.320 0.000 1.008 134 T CA -0.788 61.181 62.100 -0.218 0.000 1.057 134 T CB 1.133 69.838 68.868 -0.271 0.000 1.018 134 T HN 0.281 nan 8.240 nan 0.000 0.493 135 N N 0.771 119.260 118.700 -0.352 0.000 2.235 135 N HA 0.424 5.164 4.740 -0.000 0.000 0.293 135 N C -1.899 173.436 175.510 -0.293 0.000 1.083 135 N CA -0.474 52.392 53.050 -0.306 0.000 0.801 135 N CB 1.471 39.897 38.487 -0.102 0.000 1.559 135 N HN 0.290 nan 8.380 nan 0.000 0.472 136 F N 0.313 120.346 119.950 0.139 0.000 2.458 136 F HA 0.486 5.013 4.527 -0.000 0.000 0.330 136 F C 0.481 176.362 175.800 0.136 0.000 1.082 136 F CA -0.365 57.733 58.000 0.165 0.000 0.995 136 F CB 2.027 41.283 39.000 0.426 0.000 1.170 136 F HN 0.164 nan 8.300 nan 0.000 0.478 137 T N 3.399 118.108 114.554 0.258 0.000 2.965 137 T HA 0.277 4.626 4.350 -0.000 0.000 0.306 137 T C -0.845 173.870 174.700 0.025 0.000 0.991 137 T CA -0.412 61.772 62.100 0.140 0.000 1.001 137 T CB 1.187 70.110 68.868 0.093 0.000 0.984 137 T HN 0.406 nan 8.240 nan 0.000 0.446 138 L N 4.385 125.639 121.223 0.053 0.000 2.415 138 L HA 0.298 4.638 4.340 -0.000 0.000 0.269 138 L C 0.121 176.895 176.870 -0.160 0.000 1.244 138 L CA 0.105 54.915 54.840 -0.051 0.000 1.113 138 L CB -0.600 41.526 42.059 0.111 0.000 1.352 138 L HN 0.423 nan 8.230 nan 0.000 0.433 139 K N 2.956 123.125 120.400 -0.385 0.000 2.273 139 K HA 0.315 4.635 4.320 -0.000 0.000 0.287 139 K C 0.030 176.107 176.600 -0.871 0.000 1.089 139 K CA -0.109 55.847 56.287 -0.552 0.000 0.909 139 K CB 0.375 32.523 32.500 -0.587 0.000 1.123 139 K HN 0.646 nan 8.250 nan 0.000 0.473 140 S N 2.325 117.807 115.700 -0.363 0.000 2.532 140 S HA 0.621 5.091 4.470 -0.000 0.000 0.301 140 S C -0.771 173.852 174.600 0.038 0.000 1.083 140 S CA -0.907 57.186 58.200 -0.179 0.000 1.025 140 S CB 1.746 65.023 63.200 0.128 0.000 1.056 140 S HN 0.572 nan 8.310 nan 0.000 0.494 141 E N 0.715 120.957 120.200 0.070 0.000 2.445 141 E HA 0.648 4.998 4.350 -0.000 0.000 0.279 141 E C -2.046 174.637 176.600 0.139 0.000 1.018 141 E CA -0.740 55.649 56.400 -0.018 0.000 0.816 141 E CB 0.341 29.984 29.700 -0.094 0.000 1.356 141 E HN 0.648 nan 8.360 nan 0.000 0.462 142 W N 1.117 122.227 121.300 -0.317 0.000 2.739 142 W HA 0.658 5.318 4.660 -0.000 0.000 0.331 142 W C 1.023 177.465 176.519 -0.129 0.000 1.049 142 W CA -0.047 57.220 57.345 -0.129 0.000 1.234 142 W CB 1.618 31.008 29.460 -0.118 0.000 1.404 142 W HN 0.956 nan 8.180 nan 0.000 0.477 143 A N 2.284 124.914 122.820 -0.316 0.000 2.268 143 A HA -0.456 3.864 4.320 -0.000 0.000 0.292 143 A C 1.666 179.071 177.584 -0.297 0.000 4.069 143 A CA 4.111 55.924 52.037 -0.374 0.000 1.021 143 A CB -1.875 16.740 19.000 -0.642 0.000 0.480 143 A HN 1.159 nan 8.150 nan 0.000 0.425 144 T N -4.520 109.780 114.554 -0.423 0.000 3.122 144 T HA 0.391 4.741 4.350 -0.000 0.000 0.250 144 T C 0.283 174.620 174.700 -0.605 0.000 1.067 144 T CA 0.558 62.375 62.100 -0.473 0.000 0.966 144 T CB -0.155 68.379 68.868 -0.556 0.000 1.002 144 T HN 0.643 nan 8.240 nan 0.000 0.542 145 H N 1.149 120.128 119.070 -0.151 0.000 2.689 145 H HA 0.487 5.043 4.556 -0.000 0.000 0.346 145 H C -0.719 174.375 175.328 -0.391 0.000 1.037 145 H CA -0.863 55.055 56.048 -0.215 0.000 1.234 145 H CB 1.693 31.343 29.762 -0.185 0.000 1.572 145 H HN 0.248 nan 8.280 nan 0.000 0.524 146 K N 2.778 123.065 120.400 -0.188 0.000 2.183 146 K HA 0.319 4.639 4.320 -0.000 0.000 0.274 146 K C -0.486 175.947 176.600 -0.279 0.000 1.009 146 K CA -0.528 55.621 56.287 -0.229 0.000 0.888 146 K CB 1.169 33.624 32.500 -0.075 0.000 1.078 146 K HN 0.146 nan 8.250 nan 0.000 0.459 147 F N 1.195 121.097 119.950 -0.079 0.000 2.371 147 F HA 0.277 4.804 4.527 -0.000 0.000 0.329 147 F C 0.928 176.713 175.800 -0.025 0.000 1.107 147 F CA -1.120 56.775 58.000 -0.175 0.000 1.137 147 F CB 0.686 39.481 39.000 -0.342 0.000 1.214 147 F HN 0.518 nan 8.300 nan 0.000 0.536 148 A N 2.348 125.330 122.820 0.271 0.000 2.561 148 A HA 0.063 4.383 4.320 -0.000 0.000 0.251 148 A C 0.015 177.722 177.584 0.205 0.000 1.062 148 A CA -0.494 51.672 52.037 0.216 0.000 0.761 148 A CB -0.708 18.429 19.000 0.228 0.000 0.986 148 A HN 0.644 nan 8.150 nan 0.000 0.510 149 D N 1.106 121.571 120.400 0.108 0.000 2.443 149 D HA 0.080 4.720 4.640 -0.000 0.000 0.239 149 D C -0.129 176.209 176.300 0.064 0.000 1.136 149 D CA 0.444 54.482 54.000 0.063 0.000 0.879 149 D CB 0.892 41.715 40.800 0.038 0.000 1.195 149 D HN 0.497 nan 8.370 nan 0.000 0.443 150 c N 2.995 121.626 118.600 0.051 0.000 2.239 150 c HA 0.217 4.787 4.570 -0.000 0.000 0.325 150 c C 0.010 174.159 174.090 0.098 0.000 1.231 150 c CA -0.766 55.596 56.329 0.054 0.000 1.652 150 c CB -0.910 41.623 42.510 0.040 0.000 2.284 150 c HN 0.342 nan 8.230 nan 0.000 0.499 151 K N 5.208 125.658 120.400 0.084 0.000 2.268 151 K HA 0.454 4.774 4.320 -0.000 0.000 0.276 151 K C 0.290 176.959 176.600 0.116 0.000 1.080 151 K CA 0.006 56.357 56.287 0.105 0.000 0.910 151 K CB 1.136 33.676 32.500 0.067 0.000 1.163 151 K HN 0.831 nan 8.250 nan 0.000 0.465 152 A N 4.545 127.483 122.820 0.196 0.000 2.550 152 A HA -0.069 4.251 4.320 -0.000 0.000 0.263 152 A C -0.073 177.568 177.584 0.096 0.000 1.065 152 A CA 0.275 52.419 52.037 0.177 0.000 0.786 152 A CB -0.325 18.883 19.000 0.346 0.000 0.985 152 A HN 0.662 nan 8.150 nan 0.000 0.518 153 K N 2.450 122.878 120.400 0.047 0.000 2.524 153 K HA -0.032 4.288 4.320 -0.000 0.000 0.279 153 K C 1.121 177.733 176.600 0.020 0.000 0.993 153 K CA 0.088 56.389 56.287 0.022 0.000 1.030 153 K CB 0.565 33.066 32.500 0.002 0.000 0.891 153 K HN 0.717 nan 8.250 nan 0.000 0.488 154 R N 1.480 121.986 120.500 0.010 0.000 2.133 154 R HA -0.234 4.106 4.340 -0.000 0.000 0.247 154 R C 1.571 177.872 176.300 0.002 0.000 1.151 154 R CA 1.829 57.931 56.100 0.002 0.000 0.971 154 R CB -0.188 30.110 30.300 -0.004 0.000 0.866 154 R HN 0.662 nan 8.270 nan 0.000 0.447 155 D N -0.013 120.386 120.400 -0.002 0.000 2.224 155 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 155 D C -0.149 176.145 176.300 -0.010 0.000 0.965 155 D CA 0.845 54.841 54.000 -0.007 0.000 0.852 155 D CB 0.209 41.002 40.800 -0.011 0.000 0.947 155 D HN 0.024 nan 8.370 nan 0.000 0.494 156 T N 2.413 116.962 114.554 -0.009 0.000 2.758 156 T HA 0.237 4.587 4.350 -0.000 0.000 0.285 156 T C -1.632 173.073 174.700 0.008 0.000 0.981 156 T CA -1.351 60.735 62.100 -0.023 0.000 0.965 156 T CB 2.395 71.235 68.868 -0.048 0.000 0.927 156 T HN 0.024 nan 8.240 nan 0.000 0.448 157 P HA -0.089 nan 4.420 nan 0.000 0.206 157 P C 1.394 178.775 177.300 0.136 0.000 1.209 157 P CA 1.628 64.785 63.100 0.094 0.000 0.923 157 P CB 0.012 31.743 31.700 0.051 0.000 0.761 158 T N -4.645 109.775 114.554 -0.222 0.000 3.015 158 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 158 T C 1.242 175.153 174.700 -1.315 0.000 1.057 158 T CA -0.030 61.526 62.100 -0.906 0.000 1.066 158 T CB -0.776 67.397 68.868 -1.158 0.000 0.959 158 T HN 0.083 nan 8.240 nan 0.000 0.488 159 S N 0.231 115.535 115.700 -0.661 0.000 2.564 159 S HA 0.430 4.900 4.470 -0.000 0.000 0.278 159 S C -0.491 173.905 174.600 -0.341 0.000 1.333 159 S CA -0.593 57.304 58.200 -0.505 0.000 1.048 159 S CB 0.024 63.053 63.200 -0.286 0.000 0.900 159 S HN 0.583 nan 8.310 nan 0.000 0.505 160 c N 4.521 122.974 118.600 -0.244 0.000 2.620 160 c HA 0.507 5.077 4.570 -0.000 0.000 0.356 160 c C -0.307 173.740 174.090 -0.072 0.000 1.082 160 c CA -0.520 55.766 56.329 -0.072 0.000 1.293 160 c CB 0.406 42.979 42.510 0.105 0.000 1.836 160 c HN 0.950 nan 8.230 nan 0.000 0.453 161 T N 5.458 119.957 114.554 -0.092 0.000 2.738 161 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 161 T C 0.715 175.321 174.700 -0.156 0.000 0.962 161 T CA -0.267 61.757 62.100 -0.127 0.000 0.972 161 T CB 0.581 69.376 68.868 -0.121 0.000 0.928 161 T HN 0.870 nan 8.240 nan 0.000 0.474 162 V N 1.542 121.310 119.914 -0.244 0.000 3.996 162 V HA 0.159 4.279 4.120 -0.000 0.000 0.296 162 V C 0.873 176.776 176.094 -0.319 0.000 1.074 162 V CA 0.290 62.369 62.300 -0.368 0.000 1.132 162 V CB 0.393 31.735 31.823 -0.802 0.000 1.161 162 V HN 0.937 nan 8.190 nan 0.000 0.475 163 D N -1.496 118.709 120.400 -0.325 0.000 2.620 163 D HA 0.158 4.798 4.640 -0.000 0.000 0.260 163 D C -0.287 175.957 176.300 -0.093 0.000 1.367 163 D CA -0.130 53.772 54.000 -0.164 0.000 0.805 163 D CB 0.036 40.799 40.800 -0.061 0.000 1.096 163 D HN 0.819 nan 8.370 nan 0.000 0.488 164 Y N -0.819 119.401 120.300 -0.133 0.000 2.462 164 Y HA 0.671 5.221 4.550 -0.000 0.000 0.346 164 Y C 0.005 175.773 175.900 -0.219 0.000 0.976 164 Y CA -1.842 56.161 58.100 -0.161 0.000 1.044 164 Y CB 0.890 39.243 38.460 -0.178 0.000 1.230 164 Y HN -0.270 nan 8.280 nan 0.000 0.455 165 S N 2.532 118.259 115.700 0.045 0.000 2.626 165 S HA 0.052 4.521 4.470 -0.000 0.000 0.303 165 S C 0.267 174.798 174.600 -0.115 0.000 1.256 165 S CA 0.371 58.534 58.200 -0.062 0.000 1.069 165 S CB -0.427 62.736 63.200 -0.061 0.000 0.807 165 S HN 0.877 nan 8.310 nan 0.000 0.500 166 T N 0.556 114.953 114.554 -0.262 0.000 2.946 166 T HA 0.214 4.564 4.350 -0.000 0.000 0.312 166 T C -0.056 174.305 174.700 -0.565 0.000 1.066 166 T CA -0.717 61.106 62.100 -0.463 0.000 1.138 166 T CB 0.037 68.509 68.868 -0.661 0.000 1.014 166 T HN 0.270 nan 8.240 nan 0.000 0.544 167 V N 4.408 123.951 119.914 -0.619 0.000 2.326 167 V HA 0.309 4.429 4.120 -0.000 0.000 0.281 167 V C -0.805 174.919 176.094 -0.616 0.000 1.015 167 V CA -1.019 60.952 62.300 -0.548 0.000 0.823 167 V CB -0.210 31.307 31.823 -0.509 0.000 1.009 167 V HN 0.831 nan 8.190 nan 0.000 0.436 168 Y N 3.993 124.027 120.300 -0.443 0.000 2.307 168 Y HA 0.613 5.163 4.550 -0.000 0.000 0.324 168 Y C 0.529 176.020 175.900 -0.681 0.000 1.238 168 Y CA -1.159 56.470 58.100 -0.785 0.000 1.280 168 Y CB 0.538 38.278 38.460 -1.200 0.000 1.248 168 Y HN 0.618 nan 8.280 nan 0.000 0.508 169 F N -0.660 119.262 119.950 -0.046 0.000 3.028 169 F HA -0.092 4.435 4.527 -0.000 0.000 0.306 169 F C -0.755 175.004 175.800 -0.069 0.000 0.896 169 F CA -0.236 57.724 58.000 -0.067 0.000 1.184 169 F CB -2.279 36.713 39.000 -0.014 0.000 1.213 169 F HN 0.225 nan 8.300 nan 0.000 0.629 170 V N -3.052 116.837 119.914 -0.042 0.000 2.711 170 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 170 V C 0.059 176.209 176.094 0.094 0.000 1.097 170 V CA -1.335 60.982 62.300 0.028 0.000 0.906 170 V CB 2.030 33.562 31.823 -0.485 0.000 1.015 170 V HN 0.111 nan 8.190 nan 0.000 0.427 171 N N 3.666 122.564 118.700 0.330 0.000 2.543 171 N HA 0.303 5.043 4.740 -0.000 0.000 0.289 171 N C -0.346 175.399 175.510 0.392 0.000 1.223 171 N CA 0.055 53.274 53.050 0.281 0.000 1.080 171 N CB 0.057 38.698 38.487 0.256 0.000 1.450 171 N HN 0.838 nan 8.380 nan 0.000 0.501 172 I N 0.434 121.160 120.570 0.260 0.000 2.581 172 I HA 0.145 4.314 4.170 -0.000 0.000 0.288 172 I C 0.283 176.671 176.117 0.451 0.000 1.047 172 I CA -0.536 60.969 61.300 0.341 0.000 1.374 172 I CB 0.776 38.840 38.000 0.107 0.000 1.423 172 I HN 0.367 nan 8.210 nan 0.000 0.549 173 E N 6.365 126.807 120.200 0.403 0.000 2.191 173 E HA 0.572 4.922 4.350 -0.000 0.000 0.263 173 E C -1.920 174.814 176.600 0.224 0.000 0.881 173 E CA -0.673 55.929 56.400 0.335 0.000 0.757 173 E CB 1.723 31.610 29.700 0.311 0.000 1.147 173 E HN 0.561 nan 8.360 nan 0.000 0.414 174 V N 5.593 125.612 119.914 0.174 0.000 2.914 174 V HA 0.867 4.987 4.120 -0.000 0.000 0.314 174 V C -1.877 174.256 176.094 0.065 0.000 1.084 174 V CA -0.357 61.933 62.300 -0.017 0.000 0.963 174 V CB 1.349 33.207 31.823 0.058 0.000 1.025 174 V HN 0.813 nan 8.190 nan 0.000 0.432 175 W N 3.264 124.500 121.300 -0.106 0.000 2.989 175 W HA 0.783 5.443 4.660 -0.000 0.000 0.344 175 W C -2.348 174.048 176.519 -0.205 0.000 1.233 175 W CA -1.054 56.206 57.345 -0.141 0.000 1.187 175 W CB 0.749 30.147 29.460 -0.104 0.000 1.443 175 W HN 0.437 nan 8.180 nan 0.000 0.573 176 V N 1.664 121.573 119.914 -0.008 0.000 2.581 176 V HA 0.532 4.652 4.120 -0.000 0.000 0.303 176 V C -0.639 175.450 176.094 -0.008 0.000 1.041 176 V CA -0.839 61.267 62.300 -0.323 0.000 0.907 176 V CB 1.460 32.621 31.823 -1.103 0.000 0.994 176 V HN 0.610 nan 8.190 nan 0.000 0.442 177 E N 2.658 122.874 120.200 0.028 0.000 2.218 177 E HA 0.702 5.052 4.350 -0.000 0.000 0.263 177 E C -0.936 175.773 176.600 0.180 0.000 0.879 177 E CA -0.739 55.745 56.400 0.141 0.000 0.762 177 E CB 1.783 31.602 29.700 0.200 0.000 1.166 177 E HN 0.860 nan 8.360 nan 0.000 0.415 178 A N 4.909 127.850 122.820 0.201 0.000 2.256 178 A HA 0.366 4.686 4.320 -0.000 0.000 0.317 178 A C -0.420 177.210 177.584 0.076 0.000 1.318 178 A CA -0.613 51.562 52.037 0.231 0.000 0.894 178 A CB 0.652 19.888 19.000 0.393 0.000 1.165 178 A HN 0.721 nan 8.150 nan 0.000 0.525 179 E N 1.725 121.934 120.200 0.016 0.000 2.283 179 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 179 E C -0.562 176.016 176.600 -0.038 0.000 1.045 179 E CA -0.716 55.683 56.400 -0.001 0.000 0.884 179 E CB 1.308 31.009 29.700 0.003 0.000 1.106 179 E HN 0.633 nan 8.360 nan 0.000 0.408 180 N N -0.284 118.403 118.700 -0.023 0.000 2.928 180 N HA 0.054 4.794 4.740 -0.000 0.000 0.247 180 N C -0.591 174.907 175.510 -0.019 0.000 1.141 180 N CA 0.041 53.072 53.050 -0.031 0.000 0.977 180 N CB 1.451 39.919 38.487 -0.031 0.000 1.663 180 N HN 0.444 nan 8.380 nan 0.000 0.509 181 A N 2.654 125.461 122.820 -0.022 0.000 2.076 181 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 181 A C 1.784 179.358 177.584 -0.017 0.000 1.160 181 A CA 1.159 53.185 52.037 -0.019 0.000 0.653 181 A CB -0.316 18.669 19.000 -0.025 0.000 0.801 181 A HN 0.616 nan 8.150 nan 0.000 0.455 182 L N -1.963 119.251 121.223 -0.016 0.000 2.446 182 L HA 0.312 4.652 4.340 -0.000 0.000 0.219 182 L C 1.106 177.973 176.870 -0.004 0.000 1.116 182 L CA 0.468 55.301 54.840 -0.012 0.000 0.844 182 L CB -0.057 41.996 42.059 -0.010 0.000 0.970 182 L HN 0.541 nan 8.230 nan 0.000 0.457 183 G N -0.161 108.638 108.800 -0.002 0.000 2.358 183 G HA2 0.170 4.130 3.960 -0.000 0.000 0.303 183 G HA3 0.170 4.130 3.960 -0.000 0.000 0.303 183 G C -1.679 173.226 174.900 0.009 0.000 1.537 183 G CA -0.873 44.230 45.100 0.004 0.000 0.928 183 G HN -0.126 nan 8.290 nan 0.000 0.656 184 K N -0.629 119.779 120.400 0.013 0.000 2.316 184 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 184 K C -1.271 175.343 176.600 0.022 0.000 0.934 184 K CA -1.061 55.240 56.287 0.024 0.000 0.802 184 K CB 3.080 35.596 32.500 0.027 0.000 1.171 184 K HN 0.646 nan 8.250 nan 0.000 0.426 185 V N 1.580 121.514 119.914 0.033 0.000 2.891 185 V HA 0.418 4.538 4.120 -0.000 0.000 0.304 185 V C -1.267 174.841 176.094 0.024 0.000 1.171 185 V CA -0.403 61.908 62.300 0.017 0.000 0.943 185 V CB 2.327 34.158 31.823 0.015 0.000 1.037 185 V HN 0.954 nan 8.190 nan 0.000 0.427 186 T N 2.470 117.020 114.554 -0.008 0.000 2.859 186 T HA 0.645 4.995 4.350 -0.000 0.000 0.281 186 T C 0.243 174.916 174.700 -0.045 0.000 1.005 186 T CA -0.074 62.021 62.100 -0.007 0.000 1.025 186 T CB 1.574 70.402 68.868 -0.067 0.000 0.977 186 T HN 0.966 nan 8.240 nan 0.000 0.458 187 S N 1.300 116.989 115.700 -0.018 0.000 2.617 187 S HA 0.127 4.597 4.470 -0.000 0.000 0.255 187 S C 0.061 174.650 174.600 -0.018 0.000 1.318 187 S CA -0.519 57.658 58.200 -0.038 0.000 0.978 187 S CB 0.054 63.209 63.200 -0.076 0.000 0.961 187 S HN 0.829 nan 8.310 nan 0.000 0.582 188 D N 0.799 121.187 120.400 -0.020 0.000 2.348 188 D HA 0.151 4.791 4.640 -0.000 0.000 0.253 188 D C 0.019 176.382 176.300 0.105 0.000 1.161 188 D CA 0.174 54.157 54.000 -0.029 0.000 0.876 188 D CB 0.226 41.004 40.800 -0.037 0.000 1.160 188 D HN 0.575 nan 8.370 nan 0.000 0.459 189 H N 2.152 121.188 119.070 -0.058 0.000 2.929 189 H HA 0.066 4.622 4.556 -0.000 0.000 0.358 189 H C 0.133 175.494 175.328 0.054 0.000 1.111 189 H CA -0.441 55.639 56.048 0.053 0.000 1.409 189 H CB 1.117 30.876 29.762 -0.004 0.000 1.373 189 H HN 0.261 nan 8.280 nan 0.000 0.610 190 I N 2.402 123.087 120.570 0.191 0.000 2.582 190 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 190 I C -0.314 175.837 176.117 0.056 0.000 1.066 190 I CA -0.725 60.590 61.300 0.025 0.000 1.053 190 I CB 1.764 39.665 38.000 -0.165 0.000 1.241 190 I HN 0.630 nan 8.210 nan 0.000 0.421 191 N N 7.358 126.107 118.700 0.082 0.000 2.354 191 N HA 0.698 5.438 4.740 -0.000 0.000 0.287 191 N C -0.913 174.803 175.510 0.343 0.000 1.016 191 N CA -0.203 52.987 53.050 0.234 0.000 0.871 191 N CB 2.776 41.383 38.487 0.200 0.000 1.299 191 N HN 0.638 nan 8.380 nan 0.000 0.482 192 F N -1.307 118.696 119.950 0.088 0.000 3.169 192 F HA 0.485 5.012 4.527 -0.000 0.000 0.325 192 F C -1.683 174.109 175.800 -0.012 0.000 1.175 192 F CA -1.152 56.878 58.000 0.050 0.000 0.887 192 F CB 1.839 40.875 39.000 0.059 0.000 1.457 192 F HN 0.040 nan 8.300 nan 0.000 0.496 193 D N 1.131 121.361 120.400 -0.284 0.000 2.473 193 D HA 0.374 5.014 4.640 -0.000 0.000 0.253 193 D C -2.207 173.705 176.300 -0.646 0.000 1.233 193 D CA -2.142 51.537 54.000 -0.534 0.000 0.908 193 D CB 2.348 42.802 40.800 -0.576 0.000 1.170 193 D HN 0.111 nan 8.370 nan 0.000 0.558 194 P HA -0.246 nan 4.420 nan 0.000 0.222 194 P C 1.586 178.792 177.300 -0.158 0.000 1.154 194 P CA 0.752 63.524 63.100 -0.548 0.000 0.874 194 P CB 0.398 31.718 31.700 -0.634 0.000 0.787 195 V N -1.757 118.094 119.914 -0.105 0.000 2.453 195 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 195 V C 1.914 178.075 176.094 0.112 0.000 1.068 195 V CA 1.779 64.067 62.300 -0.020 0.000 1.070 195 V CB -1.012 30.569 31.823 -0.404 0.000 0.664 195 V HN 0.196 nan 8.190 nan 0.000 0.461 196 Y N -0.399 119.873 120.300 -0.046 0.000 2.286 196 Y HA 0.073 4.623 4.550 -0.000 0.000 0.293 196 Y C 1.493 177.406 175.900 0.022 0.000 1.124 196 Y CA 0.216 58.303 58.100 -0.023 0.000 1.178 196 Y CB 0.085 38.545 38.460 0.000 0.000 1.010 196 Y HN 0.123 nan 8.280 nan 0.000 0.536 197 K N 1.869 122.418 120.400 0.248 0.000 3.006 197 K HA 0.215 4.535 4.320 -0.000 0.000 0.265 197 K C -0.807 175.968 176.600 0.292 0.000 1.279 197 K CA 0.113 56.606 56.287 0.343 0.000 1.229 197 K CB -0.261 32.463 32.500 0.373 0.000 1.555 197 K HN -0.007 nan 8.250 nan 0.000 0.300 198 V N 1.011 121.076 119.914 0.252 0.000 2.540 198 V HA 0.273 4.393 4.120 -0.000 0.000 0.302 198 V C -0.036 176.138 176.094 0.132 0.000 1.035 198 V CA -0.981 61.406 62.300 0.145 0.000 0.873 198 V CB 2.305 34.177 31.823 0.082 0.000 0.992 198 V HN 0.257 nan 8.190 nan 0.000 0.428 199 K N 6.149 126.561 120.400 0.019 0.000 2.414 199 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 199 K C -2.734 173.841 176.600 -0.041 0.000 1.037 199 K CA -1.778 54.494 56.287 -0.024 0.000 0.980 199 K CB 1.536 33.939 32.500 -0.161 0.000 1.280 199 K HN 0.370 nan 8.250 nan 0.000 0.451 200 P HA 0.076 nan 4.420 nan 0.000 0.272 200 P C -1.024 176.255 177.300 -0.034 0.000 1.223 200 P CA -0.368 62.707 63.100 -0.041 0.000 0.784 200 P CB 0.548 32.209 31.700 -0.065 0.000 0.923 201 N N 2.277 120.964 118.700 -0.021 0.000 2.508 201 N HA 0.168 4.908 4.740 -0.000 0.000 0.264 201 N C -2.204 173.313 175.510 0.011 0.000 1.216 201 N CA -1.304 51.734 53.050 -0.019 0.000 0.943 201 N CB -0.567 37.900 38.487 -0.034 0.000 1.113 201 N HN 0.356 nan 8.380 nan 0.000 0.447 202 P HA 0.057 nan 4.420 nan 0.000 0.264 202 P C -2.587 174.803 177.300 0.149 0.000 1.183 202 P CA -0.740 62.395 63.100 0.058 0.000 0.763 202 P CB -0.120 31.618 31.700 0.063 0.000 0.807 203 P HA 0.016 nan 4.420 nan 0.000 0.266 203 P C 0.147 177.628 177.300 0.302 0.000 1.215 203 P CA 0.788 64.051 63.100 0.272 0.000 0.763 203 P CB -0.048 31.739 31.700 0.145 0.000 0.806 204 H N 1.339 120.518 119.070 0.182 0.000 2.810 204 H HA 0.376 4.932 4.556 -0.000 0.000 0.316 204 H C 0.377 175.821 175.328 0.194 0.000 1.426 204 H CA -1.389 54.750 56.048 0.153 0.000 1.413 204 H CB 0.228 30.056 29.762 0.111 0.000 1.874 204 H HN 0.465 nan 8.280 nan 0.000 0.737 205 N N -0.671 118.117 118.700 0.145 0.000 2.714 205 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 205 N C -0.437 175.142 175.510 0.115 0.000 1.117 205 N CA 0.405 53.500 53.050 0.075 0.000 0.719 205 N CB -1.081 37.379 38.487 -0.045 0.000 1.081 205 N HN 0.579 nan 8.380 nan 0.000 0.557 206 L N -1.834 119.493 121.223 0.174 0.000 2.436 206 L HA 0.647 4.987 4.340 -0.000 0.000 0.265 206 L C -0.250 176.707 176.870 0.146 0.000 1.168 206 L CA -0.276 54.696 54.840 0.221 0.000 0.815 206 L CB 1.610 43.792 42.059 0.205 0.000 1.109 206 L HN -0.023 nan 8.230 nan 0.000 0.462 207 S N 1.291 117.070 115.700 0.131 0.000 2.592 207 S HA 0.396 4.866 4.470 -0.000 0.000 0.275 207 S C -0.502 174.127 174.600 0.047 0.000 1.169 207 S CA -0.699 57.553 58.200 0.085 0.000 0.958 207 S CB 1.868 65.108 63.200 0.067 0.000 1.095 207 S HN 0.530 nan 8.310 nan 0.000 0.471 208 V N 3.970 123.903 119.914 0.033 0.000 2.740 208 V HA 0.337 4.457 4.120 -0.000 0.000 0.303 208 V C -0.120 175.971 176.094 -0.004 0.000 1.054 208 V CA 0.161 62.443 62.300 -0.030 0.000 1.106 208 V CB 0.278 32.120 31.823 0.031 0.000 0.957 208 V HN 0.740 nan 8.190 nan 0.000 0.486 209 I N 4.795 125.343 120.570 -0.037 0.000 2.468 209 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 209 I C 0.391 176.496 176.117 -0.020 0.000 1.038 209 I CA -0.548 60.741 61.300 -0.018 0.000 1.083 209 I CB 1.784 39.766 38.000 -0.029 0.000 1.223 209 I HN 0.686 nan 8.210 nan 0.000 0.443 210 N N 4.087 122.793 118.700 0.009 0.000 2.421 210 N HA -0.042 4.698 4.740 -0.000 0.000 0.201 210 N C 0.998 176.509 175.510 0.002 0.000 1.198 210 N CA -0.041 53.019 53.050 0.017 0.000 0.838 210 N CB 0.176 38.691 38.487 0.047 0.000 1.011 210 N HN 0.539 nan 8.380 nan 0.000 0.463 211 S N 0.356 116.049 115.700 -0.012 0.000 2.615 211 S HA -0.326 4.144 4.470 -0.000 0.000 0.330 211 S C 0.823 175.415 174.600 -0.013 0.000 1.300 211 S CA 2.070 60.260 58.200 -0.017 0.000 1.166 211 S CB -0.508 62.672 63.200 -0.033 0.000 1.246 211 S HN 0.755 nan 8.310 nan 0.000 0.442 212 E N 0.961 121.151 120.200 -0.015 0.000 2.227 212 E HA 0.396 4.746 4.350 -0.000 0.000 0.268 212 E C -0.542 176.058 176.600 0.001 0.000 0.990 212 E CA -0.569 55.825 56.400 -0.010 0.000 0.856 212 E CB 0.913 30.604 29.700 -0.016 0.000 1.159 212 E HN 0.035 nan 8.360 nan 0.000 0.401 213 E N 2.672 122.875 120.200 0.005 0.000 2.778 213 E HA 0.103 4.453 4.350 -0.000 0.000 0.318 213 E C -1.047 175.563 176.600 0.017 0.000 1.309 213 E CA 0.236 56.644 56.400 0.014 0.000 1.419 213 E CB -0.536 29.171 29.700 0.013 0.000 1.150 213 E HN 0.293 nan 8.360 nan 0.000 0.492 214 L N 1.716 122.949 121.223 0.017 0.000 2.356 214 L HA 0.205 4.545 4.340 -0.000 0.000 0.277 214 L C 1.434 178.326 176.870 0.037 0.000 0.996 214 L CA -0.200 54.652 54.840 0.020 0.000 0.822 214 L CB 1.683 43.744 42.059 0.003 0.000 1.256 214 L HN 0.399 nan 8.230 nan 0.000 0.413 215 S N 1.870 117.601 115.700 0.051 0.000 2.338 215 S HA -0.135 4.335 4.470 -0.000 0.000 0.218 215 S C 1.346 175.998 174.600 0.088 0.000 1.032 215 S CA 1.163 59.410 58.200 0.079 0.000 0.999 215 S CB -0.367 62.884 63.200 0.085 0.000 0.905 215 S HN 0.715 nan 8.310 nan 0.000 0.439 216 S N 1.698 117.434 115.700 0.060 0.000 3.009 216 S HA 0.363 4.833 4.470 -0.000 0.000 0.243 216 S C 0.102 174.701 174.600 -0.001 0.000 1.012 216 S CA -0.485 57.741 58.200 0.043 0.000 1.113 216 S CB -1.011 62.204 63.200 0.025 0.000 0.827 216 S HN 0.409 nan 8.310 nan 0.000 0.495 217 I N 1.063 121.638 120.570 0.009 0.000 2.686 217 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 217 I C -0.611 175.494 176.117 -0.020 0.000 1.114 217 I CA -1.048 60.230 61.300 -0.036 0.000 1.038 217 I CB 1.970 39.945 38.000 -0.042 0.000 1.238 217 I HN 0.271 nan 8.210 nan 0.000 0.420 218 L N 4.548 125.723 121.223 -0.081 0.000 2.614 218 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 218 L C -0.609 176.139 176.870 -0.203 0.000 0.940 218 L CA -0.548 54.240 54.840 -0.088 0.000 0.903 218 L CB 2.805 44.867 42.059 0.004 0.000 1.306 218 L HN 0.516 nan 8.230 nan 0.000 0.410 219 K N 4.175 124.474 120.400 -0.169 0.000 2.240 219 K HA 0.618 4.938 4.320 -0.000 0.000 0.271 219 K C -1.171 175.342 176.600 -0.146 0.000 1.018 219 K CA -0.534 55.651 56.287 -0.169 0.000 0.874 219 K CB 1.029 33.458 32.500 -0.119 0.000 1.098 219 K HN 0.516 nan 8.250 nan 0.000 0.458 220 L N 4.007 125.174 121.223 -0.093 0.000 2.264 220 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 220 L C -0.321 176.724 176.870 0.291 0.000 1.044 220 L CA -0.497 54.378 54.840 0.059 0.000 0.807 220 L CB 1.667 43.774 42.059 0.080 0.000 1.192 220 L HN 0.649 nan 8.230 nan 0.000 0.425 221 T N 1.948 116.637 114.554 0.225 0.000 2.824 221 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 221 T C -0.750 174.113 174.700 0.271 0.000 0.993 221 T CA -0.504 61.636 62.100 0.066 0.000 0.967 221 T CB 1.206 70.038 68.868 -0.060 0.000 0.960 221 T HN 0.655 nan 8.240 nan 0.000 0.441 222 W N 0.625 121.901 121.300 -0.040 0.000 3.307 222 W HA 0.782 5.442 4.660 -0.000 0.000 0.376 222 W C -1.082 175.399 176.519 -0.064 0.000 1.113 222 W CA -1.057 56.268 57.345 -0.033 0.000 1.087 222 W CB 0.372 29.848 29.460 0.027 0.000 1.511 222 W HN 0.378 nan 8.180 nan 0.000 0.604 223 T N 2.371 117.017 114.554 0.153 0.000 2.859 223 T HA 0.294 4.644 4.350 -0.000 0.000 0.281 223 T C -0.507 174.274 174.700 0.136 0.000 1.005 223 T CA -0.714 61.358 62.100 -0.048 0.000 1.025 223 T CB 0.562 69.224 68.868 -0.344 0.000 0.977 223 T HN 0.263 nan 8.240 nan 0.000 0.458 224 N N 4.069 122.821 118.700 0.086 0.000 2.430 224 N HA 0.237 4.977 4.740 -0.000 0.000 0.265 224 N C -2.390 173.242 175.510 0.202 0.000 1.100 224 N CA -1.163 52.003 53.050 0.194 0.000 0.961 224 N CB 0.807 39.356 38.487 0.103 0.000 1.075 224 N HN 0.334 nan 8.380 nan 0.000 0.478 225 P HA 0.039 nan 4.420 nan 0.000 0.270 225 P C 0.469 177.850 177.300 0.136 0.000 1.221 225 P CA -0.013 63.213 63.100 0.210 0.000 0.788 225 P CB 0.582 32.372 31.700 0.149 0.000 0.904 226 S N 0.159 115.922 115.700 0.106 0.000 2.603 226 S HA -0.000 4.470 4.470 -0.000 0.000 0.229 226 S C 1.320 175.945 174.600 0.041 0.000 0.972 226 S CA 0.285 58.526 58.200 0.068 0.000 0.935 226 S CB -0.688 62.544 63.200 0.054 0.000 0.769 226 S HN 0.462 nan 8.310 nan 0.000 0.536 227 I N 1.866 122.457 120.570 0.035 0.000 3.856 227 I HA 0.132 4.302 4.170 -0.000 0.000 0.333 227 I C 1.542 177.660 176.117 0.003 0.000 1.525 227 I CA -0.132 61.168 61.300 -0.001 0.000 1.173 227 I CB -0.101 37.885 38.000 -0.023 0.000 1.175 227 I HN 0.171 nan 8.210 nan 0.000 0.424 228 K N -0.817 119.605 120.400 0.038 0.000 2.217 228 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 228 K C 1.823 178.443 176.600 0.032 0.000 1.051 228 K CA 1.375 57.696 56.287 0.056 0.000 0.952 228 K CB -0.133 32.420 32.500 0.087 0.000 0.736 228 K HN 0.216 nan 8.250 nan 0.000 0.453 229 S N 0.563 116.273 115.700 0.018 0.000 2.427 229 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 229 S C 1.939 176.538 174.600 -0.002 0.000 1.047 229 S CA 0.283 58.490 58.200 0.011 0.000 0.953 229 S CB -0.137 63.071 63.200 0.013 0.000 0.824 229 S HN 0.179 nan 8.310 nan 0.000 0.502 230 V N 3.052 122.949 119.914 -0.028 0.000 2.546 230 V HA 0.022 4.142 4.120 -0.000 0.000 0.254 230 V C 1.109 177.153 176.094 -0.083 0.000 1.076 230 V CA 1.681 63.931 62.300 -0.083 0.000 1.087 230 V CB -1.191 30.514 31.823 -0.197 0.000 0.674 230 V HN 0.698 nan 8.190 nan 0.000 0.470 231 I N -4.236 116.298 120.570 -0.059 0.000 3.004 231 I HA 0.448 4.617 4.170 -0.000 0.000 0.305 231 I C -1.095 175.017 176.117 -0.010 0.000 1.312 231 I CA -1.145 60.133 61.300 -0.036 0.000 0.992 231 I CB 2.288 40.238 38.000 -0.084 0.000 1.282 231 I HN -0.334 nan 8.210 nan 0.000 0.449 232 I N 4.989 125.560 120.570 0.001 0.000 2.278 232 I HA 0.293 4.463 4.170 -0.000 0.000 0.296 232 I C 0.497 176.619 176.117 0.008 0.000 1.121 232 I CA -0.187 61.124 61.300 0.017 0.000 1.267 232 I CB 0.031 38.041 38.000 0.017 0.000 1.447 232 I HN 0.518 nan 8.210 nan 0.000 0.509 233 L N 5.517 126.759 121.223 0.032 0.000 2.489 233 L HA 0.043 4.383 4.340 -0.000 0.000 0.285 233 L C 0.757 177.655 176.870 0.046 0.000 1.259 233 L CA 0.489 55.325 54.840 -0.007 0.000 0.828 233 L CB 0.218 42.279 42.059 0.003 0.000 1.094 233 L HN 0.554 nan 8.230 nan 0.000 0.524 234 K N 1.493 121.857 120.400 -0.060 0.000 2.578 234 K HA 0.331 4.651 4.320 -0.000 0.000 0.250 234 K C -1.491 175.153 176.600 0.074 0.000 0.955 234 K CA -0.616 55.697 56.287 0.044 0.000 0.825 234 K CB 1.052 33.496 32.500 -0.094 0.000 1.151 234 K HN 0.210 nan 8.250 nan 0.000 0.432 235 Y N 1.661 122.052 120.300 0.152 0.000 2.326 235 Y HA 0.304 4.854 4.550 -0.000 0.000 0.324 235 Y C 0.383 176.408 175.900 0.208 0.000 1.291 235 Y CA -0.479 57.736 58.100 0.192 0.000 1.348 235 Y CB 1.183 39.731 38.460 0.146 0.000 1.294 235 Y HN 0.612 nan 8.280 nan 0.000 0.525 236 N N 1.425 120.285 118.700 0.267 0.000 2.549 236 N HA 0.412 5.152 4.740 -0.000 0.000 0.290 236 N C -1.963 173.582 175.510 0.057 0.000 1.122 236 N CA -0.221 52.874 53.050 0.075 0.000 0.885 236 N CB 0.800 39.123 38.487 -0.274 0.000 1.455 236 N HN 0.518 nan 8.380 nan 0.000 0.521 237 I N 1.922 122.512 120.570 0.033 0.000 2.437 237 I HA 0.322 4.492 4.170 -0.000 0.000 0.298 237 I C -0.211 175.958 176.117 0.087 0.000 0.984 237 I CA -0.523 60.805 61.300 0.046 0.000 1.214 237 I CB 1.930 39.977 38.000 0.079 0.000 1.365 237 I HN 0.387 nan 8.210 nan 0.000 0.469 238 Q N 4.869 124.679 119.800 0.016 0.000 2.285 238 Q HA 0.418 4.758 4.340 -0.000 0.000 0.269 238 Q C -1.674 174.473 176.000 0.246 0.000 1.030 238 Q CA -0.759 55.060 55.803 0.027 0.000 0.788 238 Q CB 2.704 31.168 28.738 -0.455 0.000 1.266 238 Q HN 0.560 nan 8.270 nan 0.000 0.438 239 Y N 0.437 120.861 120.300 0.207 0.000 2.598 239 Y HA 0.858 5.408 4.550 -0.000 0.000 0.340 239 Y C -0.632 175.297 175.900 0.049 0.000 1.038 239 Y CA -1.270 56.849 58.100 0.032 0.000 1.100 239 Y CB 1.373 39.663 38.460 -0.285 0.000 1.281 239 Y HN 0.720 nan 8.280 nan 0.000 0.488 240 R N -0.825 119.483 120.500 -0.320 0.000 2.780 240 R HA 0.561 4.901 4.340 -0.000 0.000 0.280 240 R C -1.806 174.348 176.300 -0.244 0.000 1.016 240 R CA -0.927 54.900 56.100 -0.456 0.000 0.854 240 R CB 0.720 30.561 30.300 -0.765 0.000 1.293 240 R HN 0.647 nan 8.270 nan 0.000 0.483 241 T N 1.146 115.555 114.554 -0.241 0.000 2.837 241 T HA 0.139 4.489 4.350 -0.000 0.000 0.285 241 T C 0.671 175.193 174.700 -0.296 0.000 0.984 241 T CA -0.628 61.328 62.100 -0.240 0.000 1.049 241 T CB 1.535 70.254 68.868 -0.248 0.000 0.947 241 T HN 0.612 nan 8.240 nan 0.000 0.472 242 K N 1.669 121.919 120.400 -0.251 0.000 2.362 242 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 242 K C 0.638 177.113 176.600 -0.207 0.000 1.045 242 K CA 1.309 57.465 56.287 -0.218 0.000 0.936 242 K CB -0.008 32.403 32.500 -0.148 0.000 0.747 242 K HN 0.477 nan 8.250 nan 0.000 0.467 243 D N -0.018 120.257 120.400 -0.208 0.000 2.587 243 D HA 0.182 4.822 4.640 -0.000 0.000 0.233 243 D C -0.319 175.867 176.300 -0.190 0.000 1.213 243 D CA 0.140 54.035 54.000 -0.176 0.000 0.827 243 D CB 0.489 41.196 40.800 -0.155 0.000 1.006 243 D HN 0.243 nan 8.370 nan 0.000 0.490 244 A N 0.159 122.833 122.820 -0.243 0.000 2.483 244 A HA 0.641 4.960 4.320 -0.000 0.000 0.286 244 A C 0.477 177.887 177.584 -0.291 0.000 1.207 244 A CA -0.484 51.400 52.037 -0.255 0.000 0.764 244 A CB 1.406 20.230 19.000 -0.293 0.000 1.341 244 A HN 0.009 nan 8.150 nan 0.000 0.428 245 S N -1.741 113.797 115.700 -0.270 0.000 2.911 245 S HA 0.212 4.682 4.470 -0.000 0.000 0.261 245 S C -0.003 174.453 174.600 -0.240 0.000 1.021 245 S CA 0.676 58.725 58.200 -0.252 0.000 1.222 245 S CB -0.438 62.669 63.200 -0.155 0.000 1.171 245 S HN 1.636 nan 8.310 nan 0.000 0.669 246 T N -0.708 113.688 114.554 -0.263 0.000 2.912 246 T HA 0.498 4.848 4.350 -0.000 0.000 0.326 246 T C -0.696 173.884 174.700 -0.201 0.000 1.080 246 T CA -0.459 61.538 62.100 -0.173 0.000 1.000 246 T CB -0.366 68.431 68.868 -0.118 0.000 1.008 246 T HN 0.368 nan 8.240 nan 0.000 0.473 247 W N 3.422 124.623 121.300 -0.165 0.000 2.858 247 W HA 0.228 4.888 4.660 -0.000 0.000 0.382 247 W C 0.399 176.790 176.519 -0.213 0.000 1.324 247 W CA -0.377 56.842 57.345 -0.210 0.000 1.444 247 W CB -0.022 29.316 29.460 -0.202 0.000 1.577 247 W HN 0.590 nan 8.180 nan 0.000 0.532 248 S N 3.654 119.296 115.700 -0.097 0.000 2.515 248 S HA -0.034 4.436 4.470 -0.000 0.000 0.285 248 S C 0.119 174.731 174.600 0.019 0.000 1.265 248 S CA -0.345 57.725 58.200 -0.217 0.000 1.079 248 S CB 0.568 63.312 63.200 -0.760 0.000 0.877 248 S HN 0.494 nan 8.310 nan 0.000 0.493 249 Q N 2.993 122.866 119.800 0.122 0.000 2.230 249 Q HA 0.477 4.817 4.340 -0.000 0.000 0.248 249 Q C -0.761 175.395 176.000 0.259 0.000 0.915 249 Q CA -0.588 55.324 55.803 0.182 0.000 0.900 249 Q CB 0.687 29.482 28.738 0.096 0.000 1.229 249 Q HN 0.613 nan 8.270 nan 0.000 0.439 250 I N 4.819 125.531 120.570 0.237 0.000 2.428 250 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 250 I C -1.982 174.194 176.117 0.099 0.000 1.019 250 I CA -2.406 59.008 61.300 0.190 0.000 1.351 250 I CB 1.262 39.355 38.000 0.156 0.000 1.412 250 I HN 0.567 nan 8.210 nan 0.000 0.513 251 P HA -0.101 nan 4.420 nan 0.000 0.257 251 P C -2.065 175.256 177.300 0.036 0.000 1.144 251 P CA -0.375 62.763 63.100 0.064 0.000 0.761 251 P CB -0.093 31.648 31.700 0.068 0.000 0.734 252 P HA -0.200 nan 4.420 nan 0.000 0.223 252 P C 1.070 178.405 177.300 0.058 0.000 1.144 252 P CA 1.326 64.465 63.100 0.064 0.000 0.783 252 P CB -0.032 31.712 31.700 0.074 0.000 0.771 253 E N -1.353 118.870 120.200 0.039 0.000 2.251 253 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 253 E C 0.647 177.253 176.600 0.010 0.000 0.964 253 E CA 0.375 56.794 56.400 0.031 0.000 0.868 253 E CB -0.725 28.995 29.700 0.033 0.000 0.828 253 E HN 0.080 nan 8.360 nan 0.000 0.481 254 D N 1.667 122.059 120.400 -0.014 0.000 2.332 254 D HA -0.018 4.622 4.640 -0.000 0.000 0.244 254 D C 0.368 176.535 176.300 -0.222 0.000 1.136 254 D CA 1.112 55.074 54.000 -0.063 0.000 0.884 254 D CB 0.467 41.258 40.800 -0.014 0.000 0.906 254 D HN 0.379 nan 8.370 nan 0.000 0.520 255 T N -4.581 109.900 114.554 -0.123 0.000 3.684 255 T HA 0.358 4.708 4.350 -0.000 0.000 0.317 255 T C 0.907 175.653 174.700 0.076 0.000 0.922 255 T CA -0.354 61.686 62.100 -0.100 0.000 0.999 255 T CB -0.062 68.723 68.868 -0.138 0.000 1.204 255 T HN -0.019 nan 8.240 nan 0.000 0.534 256 A N 1.047 123.905 122.820 0.063 0.000 2.476 256 A HA 0.710 5.030 4.320 -0.000 0.000 0.263 256 A C 0.498 178.136 177.584 0.089 0.000 1.342 256 A CA -0.358 51.733 52.037 0.089 0.000 0.926 256 A CB -0.208 18.826 19.000 0.056 0.000 1.019 256 A HN 0.429 nan 8.150 nan 0.000 0.515 257 S N -0.601 115.164 115.700 0.110 0.000 2.540 257 S HA 0.391 4.861 4.470 -0.000 0.000 0.275 257 S C -0.202 174.477 174.600 0.131 0.000 1.123 257 S CA -0.555 57.702 58.200 0.096 0.000 0.907 257 S CB 1.488 64.714 63.200 0.043 0.000 1.081 257 S HN 0.299 nan 8.310 nan 0.000 0.476 258 T N 4.305 118.951 114.554 0.153 0.000 2.908 258 T HA 0.251 4.601 4.350 -0.000 0.000 0.301 258 T C 0.209 174.873 174.700 -0.060 0.000 1.019 258 T CA 0.275 62.473 62.100 0.163 0.000 1.152 258 T CB -0.304 68.660 68.868 0.161 0.000 0.966 258 T HN 0.708 nan 8.240 nan 0.000 0.540 259 R N 0.708 121.035 120.500 -0.289 0.000 2.563 259 R HA 0.425 4.765 4.340 -0.000 0.000 0.262 259 R C 0.201 176.063 176.300 -0.730 0.000 1.128 259 R CA -0.728 55.153 56.100 -0.365 0.000 0.969 259 R CB 0.599 30.754 30.300 -0.242 0.000 1.251 259 R HN 0.425 nan 8.270 nan 0.000 0.442 260 S N 1.008 116.282 115.700 -0.709 0.000 2.607 260 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 260 S C 0.101 173.805 174.600 -1.493 0.000 0.969 260 S CA 0.848 58.417 58.200 -1.051 0.000 0.927 260 S CB -0.129 62.738 63.200 -0.554 0.000 0.772 260 S HN 0.734 nan 8.310 nan 0.000 0.533 261 S N -0.549 114.442 115.700 -1.182 0.000 2.611 261 S HA 0.721 5.191 4.470 -0.000 0.000 0.268 261 S C -1.460 173.079 174.600 -0.101 0.000 1.156 261 S CA -0.864 56.877 58.200 -0.764 0.000 0.817 261 S CB 1.416 64.398 63.200 -0.363 0.000 1.122 261 S HN 0.262 nan 8.310 nan 0.000 0.466 262 F N 0.519 120.479 119.950 0.017 0.000 2.635 262 F HA 0.622 5.149 4.527 -0.000 0.000 0.314 262 F C -1.274 174.528 175.800 0.003 0.000 1.119 262 F CA -0.093 57.948 58.000 0.067 0.000 1.000 262 F CB 1.871 40.995 39.000 0.206 0.000 1.278 262 F HN 0.783 nan 8.300 nan 0.000 0.446 263 T N 5.117 119.163 114.554 -0.846 0.000 2.794 263 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 263 T C -0.809 173.302 174.700 -0.981 0.000 0.987 263 T CA -0.547 61.136 62.100 -0.695 0.000 0.993 263 T CB 1.513 70.139 68.868 -0.403 0.000 0.939 263 T HN 0.391 nan 8.240 nan 0.000 0.449 264 V N 4.625 124.186 119.914 -0.588 0.000 2.439 264 V HA 0.395 4.514 4.120 -0.000 0.000 0.282 264 V C 0.085 176.001 176.094 -0.297 0.000 1.039 264 V CA -0.757 61.273 62.300 -0.449 0.000 0.913 264 V CB 1.334 32.972 31.823 -0.309 0.000 0.983 264 V HN 0.909 nan 8.190 nan 0.000 0.460 265 Q N 2.336 121.990 119.800 -0.244 0.000 2.527 265 Q HA 0.527 4.867 4.340 -0.000 0.000 0.220 265 Q C -0.701 175.234 176.000 -0.108 0.000 1.014 265 Q CA -0.944 54.772 55.803 -0.146 0.000 0.978 265 Q CB 0.052 28.727 28.738 -0.106 0.000 1.245 265 Q HN 0.556 nan 8.270 nan 0.000 0.513 266 D N -0.404 119.966 120.400 -0.049 0.000 3.478 266 D HA -0.141 4.499 4.640 -0.000 0.000 0.219 266 D C -1.143 175.156 176.300 -0.001 0.000 1.143 266 D CA 0.922 54.917 54.000 -0.009 0.000 1.047 266 D CB -0.889 39.915 40.800 0.007 0.000 0.820 266 D HN 0.474 nan 8.370 nan 0.000 0.393 267 L N 0.351 121.598 121.223 0.040 0.000 2.341 267 L HA 0.499 4.839 4.340 -0.000 0.000 0.254 267 L C 0.506 177.490 176.870 0.190 0.000 1.040 267 L CA -1.176 53.743 54.840 0.132 0.000 0.837 267 L CB 1.795 43.930 42.059 0.127 0.000 1.425 267 L HN -0.130 nan 8.230 nan 0.000 0.414 268 K N 1.027 121.592 120.400 0.276 0.000 2.206 268 K HA 0.395 4.715 4.320 -0.000 0.000 0.264 268 K C -2.131 174.490 176.600 0.035 0.000 0.967 268 K CA -1.628 54.714 56.287 0.091 0.000 0.844 268 K CB 1.692 34.180 32.500 -0.019 0.000 1.099 268 K HN 0.152 nan 8.250 nan 0.000 0.441 269 P HA -0.258 nan 4.420 nan 0.000 0.225 269 P C -0.003 177.352 177.300 0.092 0.000 1.037 269 P CA 1.061 64.241 63.100 0.133 0.000 0.997 269 P CB -0.122 31.739 31.700 0.268 0.000 0.612 270 F N -0.815 119.130 119.950 -0.008 0.000 2.494 270 F HA 0.272 4.799 4.527 -0.000 0.000 0.314 270 F C -0.274 175.474 175.800 -0.087 0.000 1.275 270 F CA -0.278 57.702 58.000 -0.032 0.000 0.979 270 F CB -1.733 37.249 39.000 -0.029 0.000 1.332 270 F HN -0.229 nan 8.300 nan 0.000 0.638 271 T N 2.674 117.096 114.554 -0.219 0.000 2.916 271 T HA 0.299 4.649 4.350 -0.000 0.000 0.298 271 T C -0.493 174.000 174.700 -0.345 0.000 1.031 271 T CA -0.863 60.963 62.100 -0.455 0.000 0.993 271 T CB 1.800 70.193 68.868 -0.792 0.000 1.045 271 T HN 0.498 nan 8.240 nan 0.000 0.454 272 E N 2.286 122.285 120.200 -0.335 0.000 2.490 272 E HA 0.229 4.579 4.350 -0.000 0.000 0.232 272 E C -0.641 175.857 176.600 -0.171 0.000 1.091 272 E CA -0.405 55.899 56.400 -0.159 0.000 1.050 272 E CB 0.264 29.910 29.700 -0.088 0.000 1.342 272 E HN 0.508 nan 8.360 nan 0.000 0.454 273 Y N 0.117 120.404 120.300 -0.023 0.000 2.394 273 Y HA 0.100 4.650 4.550 -0.000 0.000 0.351 273 Y C 0.799 176.601 175.900 -0.164 0.000 1.272 273 Y CA -0.215 57.801 58.100 -0.140 0.000 1.508 273 Y CB 0.452 38.836 38.460 -0.127 0.000 1.369 273 Y HN 0.009 nan 8.280 nan 0.000 0.639 274 V N 1.483 121.271 119.914 -0.209 0.000 3.007 274 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 274 V C -1.093 174.860 176.094 -0.236 0.000 1.120 274 V CA -1.229 61.033 62.300 -0.063 0.000 0.980 274 V CB 2.045 33.883 31.823 0.025 0.000 1.033 274 V HN 0.474 nan 8.190 nan 0.000 0.429 275 F N 1.697 121.828 119.950 0.301 0.000 2.599 275 F HA 0.890 5.417 4.527 -0.000 0.000 0.311 275 F C -0.013 175.761 175.800 -0.044 0.000 1.076 275 F CA -0.904 57.209 58.000 0.188 0.000 0.937 275 F CB 2.167 41.243 39.000 0.126 0.000 1.282 275 F HN 0.565 nan 8.300 nan 0.000 0.460 276 R N 2.052 122.462 120.500 -0.151 0.000 2.566 276 R HA 0.872 5.212 4.340 -0.000 0.000 0.271 276 R C -1.982 174.122 176.300 -0.328 0.000 1.071 276 R CA -0.840 55.039 56.100 -0.368 0.000 0.915 276 R CB 2.145 31.926 30.300 -0.865 0.000 1.228 276 R HN 0.799 nan 8.270 nan 0.000 0.449 277 I N -0.999 119.522 120.570 -0.081 0.000 3.002 277 I HA 0.741 4.911 4.170 -0.000 0.000 0.310 277 I C -0.774 175.501 176.117 0.264 0.000 1.087 277 I CA -1.531 59.804 61.300 0.060 0.000 1.017 277 I CB 2.526 40.374 38.000 -0.252 0.000 1.226 277 I HN 0.959 nan 8.210 nan 0.000 0.443 278 R N 2.286 122.888 120.500 0.170 0.000 2.766 278 R HA 0.902 5.242 4.340 -0.000 0.000 0.270 278 R C -1.349 174.980 176.300 0.049 0.000 1.035 278 R CA -0.542 55.565 56.100 0.012 0.000 0.911 278 R CB 1.666 31.751 30.300 -0.359 0.000 1.243 278 R HN 1.110 nan 8.270 nan 0.000 0.460 279 C N -0.969 118.371 119.300 0.067 0.000 3.295 279 C HA 0.915 5.375 4.460 -0.000 0.000 0.341 279 C C -0.763 174.105 174.990 -0.204 0.000 1.418 279 C CA -0.695 58.263 59.018 -0.100 0.000 1.240 279 C CB 1.296 28.589 27.740 -0.745 0.000 1.562 279 C HN 1.232 nan 8.230 nan 0.000 0.457 280 M N -0.765 118.588 119.600 -0.412 0.000 3.196 280 M HA 0.501 4.981 4.480 -0.000 0.000 0.279 280 M C -1.251 174.834 176.300 -0.357 0.000 1.173 280 M CA -0.660 54.371 55.300 -0.448 0.000 0.820 280 M CB 1.316 33.439 32.600 -0.795 0.000 1.621 280 M HN 0.851 nan 8.290 nan 0.000 0.521 281 K N 1.403 121.630 120.400 -0.287 0.000 2.489 281 K HA -0.029 4.291 4.320 -0.000 0.000 0.278 281 K C 0.830 177.296 176.600 -0.223 0.000 1.000 281 K CA 0.735 56.902 56.287 -0.200 0.000 1.012 281 K CB 0.741 33.147 32.500 -0.156 0.000 0.903 281 K HN 0.794 nan 8.250 nan 0.000 0.485 282 E N 2.599 122.717 120.200 -0.137 0.000 2.086 282 E HA -0.272 4.078 4.350 -0.000 0.000 0.200 282 E C 0.608 177.126 176.600 -0.136 0.000 1.012 282 E CA 2.261 58.597 56.400 -0.107 0.000 0.812 282 E CB 0.010 29.683 29.700 -0.045 0.000 0.743 282 E HN 0.778 nan 8.360 nan 0.000 0.453 283 D N -0.767 119.541 120.400 -0.153 0.000 2.379 283 D HA 0.004 4.643 4.640 -0.000 0.000 0.243 283 D C 1.059 177.220 176.300 -0.232 0.000 1.088 283 D CA 0.774 54.664 54.000 -0.182 0.000 0.925 283 D CB -0.562 40.100 40.800 -0.230 0.000 0.888 283 D HN 0.325 nan 8.370 nan 0.000 0.529 284 G N 0.734 109.376 108.800 -0.262 0.000 2.422 284 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.301 284 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.301 284 G C 0.463 175.175 174.900 -0.312 0.000 0.981 284 G CA 0.516 45.423 45.100 -0.322 0.000 0.994 284 G HN 0.511 nan 8.290 nan 0.000 0.514 285 K N -0.152 120.048 120.400 -0.333 0.000 2.681 285 K HA 0.425 4.745 4.320 -0.000 0.000 0.211 285 K C 1.348 177.797 176.600 -0.252 0.000 1.075 285 K CA 0.213 56.301 56.287 -0.332 0.000 1.141 285 K CB 0.822 32.983 32.500 -0.566 0.000 0.896 285 K HN 0.425 nan 8.250 nan 0.000 0.470 286 G N -0.118 108.499 108.800 -0.304 0.000 3.137 286 G HA2 0.374 4.334 3.960 -0.000 0.000 0.196 286 G HA3 0.374 4.334 3.960 -0.000 0.000 0.196 286 G C -1.568 173.063 174.900 -0.448 0.000 1.135 286 G CA -0.403 44.540 45.100 -0.262 0.000 0.803 286 G HN 0.046 nan 8.290 nan 0.000 0.619 287 Y N -1.264 118.925 120.300 -0.185 0.000 2.485 287 Y HA 0.569 5.119 4.550 -0.000 0.000 0.345 287 Y C -0.661 175.108 175.900 -0.218 0.000 0.998 287 Y CA -1.072 56.934 58.100 -0.156 0.000 1.059 287 Y CB 1.485 39.904 38.460 -0.069 0.000 1.234 287 Y HN 0.502 nan 8.280 nan 0.000 0.461 288 W N 1.947 123.230 121.300 -0.028 0.000 2.238 288 W HA 0.360 5.020 4.660 -0.000 0.000 0.321 288 W C 0.268 176.674 176.519 -0.188 0.000 1.293 288 W CA -0.316 56.929 57.345 -0.166 0.000 1.204 288 W CB 0.851 30.140 29.460 -0.286 0.000 1.167 288 W HN 0.532 nan 8.180 nan 0.000 0.553 289 S N 2.797 118.538 115.700 0.068 0.000 2.537 289 S HA 0.006 4.476 4.470 -0.000 0.000 0.286 289 S C 0.039 174.579 174.600 -0.101 0.000 1.299 289 S CA -0.920 57.265 58.200 -0.024 0.000 1.067 289 S CB 0.453 63.634 63.200 -0.032 0.000 0.864 289 S HN 0.406 nan 8.310 nan 0.000 0.494 290 D N 1.907 122.254 120.400 -0.089 0.000 2.548 290 D HA -0.070 4.570 4.640 -0.000 0.000 0.231 290 D C 0.222 176.486 176.300 -0.059 0.000 1.142 290 D CA 0.540 54.474 54.000 -0.111 0.000 0.866 290 D CB 0.278 41.057 40.800 -0.036 0.000 1.190 290 D HN 0.713 nan 8.370 nan 0.000 0.469 291 W N 1.055 122.324 121.300 -0.053 0.000 2.470 291 W HA -0.092 4.568 4.660 -0.000 0.000 0.341 291 W C 1.599 178.080 176.519 -0.062 0.000 1.199 291 W CA -0.416 56.872 57.345 -0.095 0.000 1.339 291 W CB 0.355 29.738 29.460 -0.129 0.000 1.178 291 W HN 0.274 nan 8.180 nan 0.000 0.578 292 S N 1.533 117.420 115.700 0.313 0.000 2.646 292 S HA 0.307 4.777 4.470 -0.000 0.000 0.273 292 S C 0.123 174.787 174.600 0.107 0.000 1.168 292 S CA -1.049 57.247 58.200 0.161 0.000 1.013 292 S CB 0.793 64.064 63.200 0.118 0.000 1.098 292 S HN 0.448 nan 8.310 nan 0.000 0.544 293 E N 1.130 121.389 120.200 0.098 0.000 2.410 293 E HA 0.163 4.513 4.350 -0.000 0.000 0.255 293 E C -0.280 176.359 176.600 0.064 0.000 1.194 293 E CA 0.151 56.602 56.400 0.084 0.000 0.955 293 E CB 0.263 30.024 29.700 0.102 0.000 0.988 293 E HN 0.632 nan 8.360 nan 0.000 0.461 294 E N 0.079 120.325 120.200 0.076 0.000 2.167 294 E HA 0.415 4.765 4.350 -0.000 0.000 0.284 294 E C -0.932 175.753 176.600 0.143 0.000 1.016 294 E CA -0.484 55.978 56.400 0.103 0.000 0.817 294 E CB 1.332 31.102 29.700 0.116 0.000 1.080 294 E HN 0.360 nan 8.360 nan 0.000 0.397 295 A N 2.939 125.880 122.820 0.201 0.000 2.273 295 A HA 0.394 4.713 4.320 -0.000 0.000 0.320 295 A C -0.018 177.780 177.584 0.357 0.000 1.358 295 A CA -0.658 51.520 52.037 0.234 0.000 0.910 295 A CB 0.411 19.533 19.000 0.202 0.000 1.159 295 A HN 0.567 nan 8.150 nan 0.000 0.526 296 S N 1.487 117.341 115.700 0.257 0.000 2.722 296 S HA 0.960 5.430 4.470 -0.000 0.000 0.292 296 S C 0.106 174.852 174.600 0.243 0.000 1.135 296 S CA -0.239 58.116 58.200 0.258 0.000 1.003 296 S CB 1.845 65.132 63.200 0.145 0.000 1.067 296 S HN 2.039 nan 8.310 nan 0.000 0.546 297 G N 0.084 109.028 108.800 0.240 0.000 2.429 297 G HA2 0.413 4.373 3.960 -0.000 0.000 0.300 297 G HA3 0.413 4.373 3.960 -0.000 0.000 0.300 297 G C -0.474 174.536 174.900 0.184 0.000 1.598 297 G CA -0.533 44.684 45.100 0.195 0.000 0.863 297 G HN 1.119 nan 8.290 nan 0.000 0.614 298 I N -0.794 119.850 120.570 0.124 0.000 2.787 298 I HA 0.892 5.062 4.170 -0.000 0.000 0.185 298 I C 0.577 176.776 176.117 0.137 0.000 1.377 298 I CA 0.069 61.429 61.300 0.101 0.000 0.609 298 I CB 1.311 39.357 38.000 0.077 0.000 1.848 298 I HN 0.918 nan 8.210 nan 0.000 1.026 299 T N 0.000 114.623 114.554 0.116 0.000 3.816 299 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 299 T CA 0.000 62.176 62.100 0.126 0.000 1.349 299 T CB 0.000 68.978 68.868 0.182 0.000 0.612 299 T HN 0.000 nan 8.240 nan 0.000 0.658