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 1qjs_1_B DATA FIRST_RESID 24 DATA SEQUENCE IEQcSDGWSF DATTLDDNGT MLFFKDEFVW KSHRGIRELI SERWKNFIGP DATA SEQUENCE VDAAFRHGHT SVYLIKGDKV WVYTSEKNEK VYPKSLQDEF PGIPFPLDAA DATA SEQUENCE VEcHRGEcQD EGILFFQGNR KWFWDLTTGT KKERSWPAVG NcTSALRWLG DATA SEQUENCE RYYcFQGNQF LRFNPVSGEV PPGYPLDVRD YFLScPGRGH RSSHRXXXXH DATA SEQUENCE GHESTRcDPD LVLSAMVSDN HGATYVFSGS HYWRLDTNRD GWHSWPIAHQ DATA SEQUENCE WPQGPSTVDA AFSWEDKLYL IQDTKVYVFL TKGGYTLVNG YPKRLEKELG DATA SEQUENCE SPPVISLEAV DAAFVcPGSS RLHIMAGRRL WWLDLKSGAQ ATWTELPWPH DATA SEQUENCE EKVDGALcME KPLGPNScST SGPNLYLIHG PNLYcYRHVD KLNAAKNLPQ DATA SEQUENCE PQRVSRLLGc TH 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 175.967 176.117 -0.249 0.000 1.063 24 I CA 0.000 61.218 61.300 -0.137 0.000 1.566 24 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 25 E N 1.585 121.608 120.200 -0.294 0.000 2.068 25 E HA -0.313 4.039 4.350 0.002 0.000 0.207 25 E C 1.592 177.529 176.600 -1.104 0.000 1.032 25 E CA 2.321 58.380 56.400 -0.569 0.000 0.839 25 E CB -0.329 29.042 29.700 -0.549 0.000 0.758 25 E HN 0.703 nan 8.360 nan 0.000 0.457 26 Q N 0.139 119.179 119.800 -1.267 0.000 2.364 26 Q HA -0.135 4.206 4.340 0.002 0.000 0.209 26 Q C 1.872 177.390 176.000 -0.802 0.000 0.977 26 Q CA 1.207 56.093 55.803 -1.528 0.000 0.885 26 Q CB -0.366 27.776 28.738 -0.993 0.000 0.941 26 Q HN 0.330 nan 8.270 nan 0.000 0.464 27 c N 1.107 119.406 118.600 -0.501 0.000 2.697 27 c HA 0.289 4.860 4.570 0.002 0.000 0.267 27 c C 1.463 175.431 174.090 -0.203 0.000 1.278 27 c CA -0.358 55.807 56.329 -0.273 0.000 1.708 27 c CB -0.691 41.705 42.510 -0.191 0.000 1.860 27 c HN 0.467 nan 8.230 nan 0.000 0.589 28 S N 0.807 116.355 115.700 -0.254 0.000 2.632 28 S HA 0.222 4.693 4.470 0.002 0.000 0.267 28 S C -0.522 174.052 174.600 -0.044 0.000 1.276 28 S CA -0.182 57.940 58.200 -0.130 0.000 0.998 28 S CB 0.425 63.551 63.200 -0.122 0.000 0.953 28 S HN 0.449 nan 8.310 nan 0.000 0.547 29 D N 0.745 121.139 120.400 -0.010 0.000 2.362 29 D HA 0.476 5.118 4.640 0.002 0.000 0.242 29 D C 1.274 177.607 176.300 0.054 0.000 1.132 29 D CA 1.247 55.260 54.000 0.021 0.000 0.907 29 D CB 0.258 41.065 40.800 0.011 0.000 1.195 29 D HN 0.819 nan 8.370 nan 0.000 0.429 30 G N 0.580 109.413 108.800 0.056 0.000 2.196 30 G HA2 -0.284 3.677 3.960 0.002 0.000 0.268 30 G HA3 -0.284 3.677 3.960 0.002 0.000 0.268 30 G C 0.124 175.061 174.900 0.061 0.000 0.975 30 G CA 0.060 45.189 45.100 0.048 0.000 0.648 30 G HN 0.555 nan 8.290 nan 0.000 0.538 31 W N 0.889 122.101 121.300 -0.146 0.000 2.093 31 W HA 0.605 5.266 4.660 0.002 0.000 0.352 31 W C 0.268 176.618 176.519 -0.281 0.000 1.294 31 W CA 0.531 57.728 57.345 -0.248 0.000 1.290 31 W CB 1.349 30.604 29.460 -0.343 0.000 1.149 31 W HN 0.627 nan 8.180 nan 0.000 0.606 32 S N 3.353 118.427 115.700 -1.042 0.000 2.535 32 S HA 0.552 5.023 4.470 0.002 0.000 0.272 32 S C -1.636 172.391 174.600 -0.956 0.000 1.149 32 S CA -0.633 57.145 58.200 -0.704 0.000 0.888 32 S CB 0.501 63.503 63.200 -0.330 0.000 1.110 32 S HN 0.255 nan 8.310 nan 0.000 0.463 33 F N 2.383 122.170 119.950 -0.272 0.000 2.425 33 F HA 0.460 4.989 4.527 0.002 0.000 0.331 33 F C 1.432 177.169 175.800 -0.106 0.000 1.085 33 F CA -0.743 57.150 58.000 -0.179 0.000 1.028 33 F CB 1.220 40.200 39.000 -0.033 0.000 1.177 33 F HN 0.613 nan 8.300 nan 0.000 0.487 34 D N 1.012 121.516 120.400 0.174 0.000 2.144 34 D HA 0.192 4.833 4.640 0.002 0.000 0.207 34 D C 0.319 176.678 176.300 0.098 0.000 0.970 34 D CA 1.076 55.138 54.000 0.104 0.000 0.853 34 D CB 0.150 41.016 40.800 0.110 0.000 1.007 34 D HN 0.425 nan 8.370 nan 0.000 0.469 35 A N -0.332 122.570 122.820 0.137 0.000 2.572 35 A HA 0.628 4.950 4.320 0.002 0.000 0.295 35 A C -0.793 176.815 177.584 0.039 0.000 1.072 35 A CA -0.561 51.509 52.037 0.056 0.000 0.691 35 A CB 1.714 20.706 19.000 -0.014 0.000 1.291 35 A HN 0.049 nan 8.150 nan 0.000 0.404 36 T N -1.371 113.099 114.554 -0.141 0.000 2.893 36 T HA 0.850 5.201 4.350 0.002 0.000 0.293 36 T C -0.397 174.145 174.700 -0.263 0.000 1.027 36 T CA -0.281 61.579 62.100 -0.399 0.000 0.988 36 T CB 1.792 70.169 68.868 -0.817 0.000 1.043 36 T HN 1.614 nan 8.240 nan 0.000 0.461 37 T N 0.990 115.370 114.554 -0.291 0.000 2.677 37 T HA 0.581 4.933 4.350 0.002 0.000 0.305 37 T C -2.007 172.592 174.700 -0.168 0.000 1.569 37 T CA -0.770 61.242 62.100 -0.147 0.000 0.984 37 T CB 1.072 69.916 68.868 -0.040 0.000 1.629 37 T HN 0.708 nan 8.240 nan 0.000 0.494 38 L N 2.864 124.047 121.223 -0.066 0.000 2.346 38 L HA 0.556 4.897 4.340 0.002 0.000 0.276 38 L C -0.193 176.677 176.870 0.000 0.000 1.006 38 L CA -0.909 53.910 54.840 -0.034 0.000 0.817 38 L CB 1.816 43.897 42.059 0.035 0.000 1.272 38 L HN 0.821 nan 8.230 nan 0.000 0.421 39 D N -0.098 120.322 120.400 0.033 0.000 2.511 39 D HA 0.035 4.676 4.640 0.002 0.000 0.276 39 D C 0.603 176.889 176.300 -0.024 0.000 1.220 39 D CA -0.484 53.570 54.000 0.090 0.000 1.077 39 D CB 0.363 41.287 40.800 0.206 0.000 1.126 39 D HN 0.616 nan 8.370 nan 0.000 0.583 40 D N -1.163 119.229 120.400 -0.014 0.000 2.350 40 D HA -0.168 4.473 4.640 0.002 0.000 0.216 40 D C 0.247 176.534 176.300 -0.021 0.000 0.968 40 D CA 0.610 54.536 54.000 -0.122 0.000 0.894 40 D CB -0.623 40.182 40.800 0.009 0.000 0.909 40 D HN 0.463 nan 8.370 nan 0.000 0.520 41 N N -0.415 118.298 118.700 0.023 0.000 2.236 41 N HA 0.249 4.991 4.740 0.002 0.000 0.196 41 N C 1.157 176.711 175.510 0.073 0.000 1.114 41 N CA 0.324 53.411 53.050 0.061 0.000 0.859 41 N CB 1.020 39.529 38.487 0.036 0.000 0.982 41 N HN 0.295 nan 8.380 nan 0.000 0.493 42 G N 0.665 109.501 108.800 0.060 0.000 2.199 42 G HA2 -0.305 3.657 3.960 0.002 0.000 0.254 42 G HA3 -0.305 3.657 3.960 0.002 0.000 0.254 42 G C 0.240 175.186 174.900 0.075 0.000 0.982 42 G CA 0.449 45.603 45.100 0.091 0.000 0.632 42 G HN 0.355 nan 8.290 nan 0.000 0.529 43 T N 0.165 114.744 114.554 0.042 0.000 2.870 43 T HA 0.533 4.884 4.350 0.002 0.000 0.300 43 T C 0.522 175.208 174.700 -0.024 0.000 0.989 43 T CA 0.021 62.130 62.100 0.016 0.000 1.139 43 T CB 1.816 70.690 68.868 0.010 0.000 0.920 43 T HN 0.395 nan 8.240 nan 0.000 0.537 44 M N 4.153 123.714 119.600 -0.065 0.000 2.105 44 M HA 0.353 4.835 4.480 0.002 0.000 0.350 44 M C -1.268 174.877 176.300 -0.259 0.000 1.308 44 M CA -0.587 54.593 55.300 -0.201 0.000 1.108 44 M CB -0.046 32.404 32.600 -0.251 0.000 1.622 44 M HN 0.560 nan 8.290 nan 0.000 0.468 45 L N 5.673 126.669 121.223 -0.379 0.000 2.296 45 L HA 0.508 4.849 4.340 0.002 0.000 0.286 45 L C -1.276 175.157 176.870 -0.728 0.000 1.023 45 L CA -0.504 54.065 54.840 -0.452 0.000 0.812 45 L CB 0.896 42.676 42.059 -0.465 0.000 1.223 45 L HN 0.574 nan 8.230 nan 0.000 0.421 46 F N 2.710 122.348 119.950 -0.521 0.000 2.361 46 F HA 0.472 5.001 4.527 0.002 0.000 0.364 46 F C -0.064 175.531 175.800 -0.341 0.000 1.117 46 F CA -0.346 57.250 58.000 -0.674 0.000 1.071 46 F CB 0.826 39.061 39.000 -1.276 0.000 1.188 46 F HN 0.199 nan 8.300 nan 0.000 0.464 47 F N 2.759 122.762 119.950 0.087 0.000 2.379 47 F HA 0.585 5.113 4.527 0.002 0.000 0.332 47 F C 0.105 176.157 175.800 0.420 0.000 1.096 47 F CA -0.646 57.504 58.000 0.250 0.000 1.105 47 F CB 1.388 40.422 39.000 0.057 0.000 1.189 47 F HN 0.185 nan 8.300 nan 0.000 0.515 48 K N 2.821 123.636 120.400 0.693 0.000 2.587 48 K HA 0.253 4.574 4.320 0.002 0.000 0.256 48 K C -0.541 176.367 176.600 0.512 0.000 0.974 48 K CA -0.438 56.147 56.287 0.496 0.000 0.855 48 K CB 0.727 33.500 32.500 0.455 0.000 1.292 48 K HN 0.635 nan 8.250 nan 0.000 0.444 49 D N 2.372 122.954 120.400 0.303 0.000 3.574 49 D HA -0.260 4.381 4.640 0.002 0.000 0.153 49 D C -0.087 176.353 176.300 0.234 0.000 0.965 49 D CA 1.889 56.044 54.000 0.258 0.000 1.047 49 D CB -0.148 40.838 40.800 0.309 0.000 0.492 49 D HN 0.719 nan 8.370 nan 0.000 0.492 50 E N 0.141 120.418 120.200 0.128 0.000 2.403 50 E HA 0.288 4.640 4.350 0.002 0.000 0.188 50 E C -0.187 176.208 176.600 -0.342 0.000 1.056 50 E CA 0.085 56.393 56.400 -0.152 0.000 0.892 50 E CB 0.005 29.496 29.700 -0.348 0.000 1.049 50 E HN 0.169 nan 8.360 nan 0.000 0.465 51 F N -0.947 119.129 119.950 0.210 0.000 2.639 51 F HA 0.646 5.174 4.527 0.002 0.000 0.339 51 F C -0.224 175.694 175.800 0.197 0.000 1.071 51 F CA -1.531 56.535 58.000 0.110 0.000 0.994 51 F CB 1.403 40.373 39.000 -0.051 0.000 1.341 51 F HN -0.297 nan 8.300 nan 0.000 0.498 52 V N 1.305 121.329 119.914 0.184 0.000 2.817 52 V HA 0.373 4.494 4.120 0.002 0.000 0.303 52 V C -1.901 174.198 176.094 0.007 0.000 1.151 52 V CA -0.723 61.656 62.300 0.132 0.000 0.929 52 V CB 1.783 33.509 31.823 -0.161 0.000 1.030 52 V HN 0.704 nan 8.190 nan 0.000 0.427 53 W N 5.460 126.789 121.300 0.049 0.000 2.361 53 W HA 0.534 5.196 4.660 0.002 0.000 0.309 53 W C -0.103 176.431 176.519 0.025 0.000 1.122 53 W CA -0.746 56.639 57.345 0.068 0.000 1.208 53 W CB 2.014 31.540 29.460 0.110 0.000 1.246 53 W HN 0.479 nan 8.180 nan 0.000 0.490 54 K N 2.475 122.972 120.400 0.162 0.000 2.164 54 K HA 0.369 4.691 4.320 0.002 0.000 0.258 54 K C 0.309 176.996 176.600 0.144 0.000 0.951 54 K CA -0.255 56.093 56.287 0.102 0.000 0.844 54 K CB 1.898 34.412 32.500 0.023 0.000 1.099 54 K HN 0.605 nan 8.250 nan 0.000 0.435 55 S N 0.502 116.273 115.700 0.119 0.000 3.678 55 S HA -0.285 4.186 4.470 0.002 0.000 0.657 55 S C 1.090 175.812 174.600 0.204 0.000 2.117 55 S CA 1.031 59.287 58.200 0.094 0.000 2.262 55 S CB -0.725 62.481 63.200 0.009 0.000 0.326 55 S HN 1.039 nan 8.310 nan 0.000 1.652 56 H N 0.852 120.004 119.070 0.136 0.000 2.561 56 H HA 0.144 4.701 4.556 0.002 0.000 0.278 56 H C 2.057 177.422 175.328 0.061 0.000 1.014 56 H CA 0.659 56.769 56.048 0.103 0.000 1.211 56 H CB -0.121 29.693 29.762 0.086 0.000 1.365 56 H HN 0.565 nan 8.280 nan 0.000 0.594 57 R N 0.618 121.384 120.500 0.444 0.000 2.062 57 R HA 0.019 4.361 4.340 0.002 0.000 0.229 57 R C 1.183 177.595 176.300 0.186 0.000 1.128 57 R CA 1.085 57.366 56.100 0.301 0.000 0.960 57 R CB 0.071 30.503 30.300 0.221 0.000 0.855 57 R HN 0.576 nan 8.270 nan 0.000 0.432 58 G N 0.679 109.607 108.800 0.213 0.000 2.203 58 G HA2 -0.212 3.749 3.960 0.002 0.000 0.231 58 G HA3 -0.212 3.749 3.960 0.002 0.000 0.231 58 G C -0.127 174.921 174.900 0.247 0.000 1.058 58 G CA -0.330 44.969 45.100 0.333 0.000 0.781 58 G HN 0.198 nan 8.290 nan 0.000 0.496 59 I N 0.887 121.523 120.570 0.109 0.000 2.578 59 I HA 0.170 4.342 4.170 0.002 0.000 0.286 59 I C 1.255 177.297 176.117 -0.125 0.000 1.126 59 I CA -0.057 61.243 61.300 0.001 0.000 1.380 59 I CB 0.415 38.418 38.000 0.004 0.000 1.408 59 I HN 0.208 nan 8.210 nan 0.000 0.532 60 R N 7.251 127.573 120.500 -0.297 0.000 2.410 60 R HA 0.393 4.734 4.340 0.002 0.000 0.288 60 R C -0.570 175.553 176.300 -0.294 0.000 1.051 60 R CA -0.342 55.412 56.100 -0.576 0.000 1.021 60 R CB 0.971 30.660 30.300 -1.018 0.000 1.032 60 R HN 0.827 nan 8.270 nan 0.000 0.481 61 E N 3.172 123.238 120.200 -0.223 0.000 2.392 61 E HA 0.156 4.507 4.350 0.002 0.000 0.279 61 E C -1.485 175.129 176.600 0.024 0.000 0.964 61 E CA -1.042 55.321 56.400 -0.062 0.000 0.777 61 E CB 0.930 30.592 29.700 -0.064 0.000 1.249 61 E HN 0.247 nan 8.360 nan 0.000 0.449 62 L N 3.324 124.569 121.223 0.038 0.000 2.513 62 L HA 0.133 4.474 4.340 0.002 0.000 0.272 62 L C 1.016 177.869 176.870 -0.027 0.000 1.187 62 L CA 0.414 55.202 54.840 -0.086 0.000 0.895 62 L CB 0.047 42.031 42.059 -0.125 0.000 1.147 62 L HN 0.843 nan 8.230 nan 0.000 0.483 63 I N 2.241 122.822 120.570 0.018 0.000 2.145 63 I HA -0.371 3.800 4.170 0.002 0.000 0.244 63 I C 2.122 178.334 176.117 0.159 0.000 1.075 63 I CA 1.773 63.199 61.300 0.210 0.000 1.332 63 I CB -0.320 37.845 38.000 0.276 0.000 1.033 63 I HN 0.943 nan 8.210 nan 0.000 0.410 64 S N 0.267 115.998 115.700 0.052 0.000 2.528 64 S HA -0.223 4.249 4.470 0.002 0.000 0.244 64 S C 1.663 176.257 174.600 -0.010 0.000 0.982 64 S CA 1.449 59.668 58.200 0.032 0.000 0.953 64 S CB -0.326 62.867 63.200 -0.011 0.000 0.754 64 S HN 0.534 nan 8.310 nan 0.000 0.529 65 E N 1.991 122.170 120.200 -0.035 0.000 2.046 65 E HA -0.009 4.342 4.350 0.002 0.000 0.190 65 E C 2.250 178.760 176.600 -0.149 0.000 0.982 65 E CA 1.184 57.539 56.400 -0.075 0.000 0.800 65 E CB -0.188 29.471 29.700 -0.069 0.000 0.756 65 E HN 0.511 nan 8.360 nan 0.000 0.449 66 R N -1.152 119.200 120.500 -0.246 0.000 2.103 66 R HA 0.101 4.442 4.340 0.002 0.000 0.212 66 R C 0.077 175.975 176.300 -0.669 0.000 1.107 66 R CA 0.523 56.288 56.100 -0.557 0.000 1.025 66 R CB -0.054 29.710 30.300 -0.892 0.000 0.929 66 R HN 0.139 nan 8.270 nan 0.000 0.456 67 W N 3.592 124.757 121.300 -0.225 0.000 2.360 67 W HA 0.297 4.958 4.660 0.002 0.000 0.344 67 W C 0.029 176.477 176.519 -0.119 0.000 1.025 67 W CA -0.772 56.315 57.345 -0.429 0.000 1.480 67 W CB 0.385 29.349 29.460 -0.826 0.000 1.350 67 W HN -0.376 nan 8.180 nan 0.000 0.382 68 K N 2.333 122.852 120.400 0.199 0.000 2.485 68 K HA -0.136 4.185 4.320 0.002 0.000 0.277 68 K C 0.826 177.630 176.600 0.339 0.000 0.990 68 K CA 0.267 56.696 56.287 0.236 0.000 0.994 68 K CB 0.352 32.961 32.500 0.182 0.000 0.906 68 K HN 0.600 nan 8.250 nan 0.000 0.488 69 N N 0.133 118.968 118.700 0.226 0.000 2.732 69 N HA -0.257 4.484 4.740 0.002 0.000 0.250 69 N C -0.992 174.703 175.510 0.310 0.000 1.097 69 N CA 0.721 53.921 53.050 0.250 0.000 0.812 69 N CB -1.013 37.628 38.487 0.256 0.000 1.148 69 N HN 0.462 nan 8.380 nan 0.000 0.572 70 F N 0.496 120.464 119.950 0.029 0.000 2.420 70 F HA 0.641 5.170 4.527 0.002 0.000 0.342 70 F C -0.058 175.614 175.800 -0.213 0.000 1.113 70 F CA -0.778 57.054 58.000 -0.281 0.000 1.059 70 F CB 0.637 39.397 39.000 -0.401 0.000 1.128 70 F HN -0.037 nan 8.300 nan 0.000 0.475 71 I N 4.135 124.188 120.570 -0.861 0.000 2.730 71 I HA 0.768 4.940 4.170 0.002 0.000 0.298 71 I C 0.177 175.824 176.117 -0.783 0.000 1.089 71 I CA -0.474 60.492 61.300 -0.557 0.000 1.041 71 I CB 1.721 39.555 38.000 -0.277 0.000 1.235 71 I HN 0.875 nan 8.210 nan 0.000 0.423 72 G N 4.747 113.280 108.800 -0.445 0.000 2.814 72 G HA2 -0.071 3.890 3.960 0.002 0.000 0.677 72 G HA3 -0.071 3.890 3.960 0.002 0.000 0.677 72 G C -2.976 171.760 174.900 -0.273 0.000 1.429 72 G CA -1.106 43.797 45.100 -0.328 0.000 0.868 72 G HN 0.518 nan 8.290 nan 0.000 0.553 73 P HA 0.421 nan 4.420 nan 0.000 0.272 73 P C 0.345 177.654 177.300 0.015 0.000 1.223 73 P CA -0.250 62.853 63.100 0.005 0.000 0.784 73 P CB 0.960 32.679 31.700 0.032 0.000 0.923 74 V N 2.231 122.168 119.914 0.038 0.000 2.834 74 V HA 0.083 4.204 4.120 0.002 0.000 0.301 74 V C 1.159 177.251 176.094 -0.003 0.000 1.066 74 V CA 0.385 62.661 62.300 -0.039 0.000 1.052 74 V CB 0.778 32.365 31.823 -0.393 0.000 1.021 74 V HN 0.510 nan 8.190 nan 0.000 0.480 75 D N 1.102 121.515 120.400 0.021 0.000 2.490 75 D HA 0.448 5.090 4.640 0.002 0.000 0.244 75 D C 0.404 176.745 176.300 0.069 0.000 0.979 75 D CA 1.231 55.269 54.000 0.063 0.000 0.924 75 D CB 0.644 41.505 40.800 0.100 0.000 1.075 75 D HN 0.737 nan 8.370 nan 0.000 0.488 76 A N -0.547 122.307 122.820 0.056 0.000 2.609 76 A HA 0.840 5.161 4.320 0.002 0.000 0.291 76 A C -1.631 175.964 177.584 0.018 0.000 1.096 76 A CA -0.060 52.033 52.037 0.094 0.000 0.684 76 A CB 1.705 20.838 19.000 0.221 0.000 1.282 76 A HN 0.165 nan 8.150 nan 0.000 0.412 77 A N -0.111 122.741 122.820 0.054 0.000 2.605 77 A HA 0.930 5.251 4.320 0.002 0.000 0.294 77 A C -0.949 176.713 177.584 0.131 0.000 1.062 77 A CA -0.012 51.995 52.037 -0.051 0.000 0.682 77 A CB 0.649 19.506 19.000 -0.239 0.000 1.278 77 A HN 2.286 nan 8.150 nan 0.000 0.410 78 F N -0.932 119.009 119.950 -0.015 0.000 3.090 78 F HA 0.887 5.415 4.527 0.002 0.000 0.324 78 F C -0.727 175.080 175.800 0.012 0.000 1.189 78 F CA -0.940 57.041 58.000 -0.032 0.000 0.907 78 F CB 1.286 40.229 39.000 -0.096 0.000 1.445 78 F HN 0.711 nan 8.300 nan 0.000 0.500 79 R N 0.964 121.625 120.500 0.269 0.000 2.518 79 R HA 0.427 4.768 4.340 0.002 0.000 0.296 79 R C -2.374 174.091 176.300 0.275 0.000 1.080 79 R CA -0.470 55.739 56.100 0.181 0.000 0.922 79 R CB 1.178 31.536 30.300 0.096 0.000 1.184 79 R HN 1.051 nan 8.270 nan 0.000 0.445 80 H N 1.560 120.788 119.070 0.263 0.000 2.667 80 H HA 0.391 4.948 4.556 0.002 0.000 0.353 80 H C 0.368 175.799 175.328 0.172 0.000 1.072 80 H CA 0.289 56.453 56.048 0.193 0.000 1.214 80 H CB 2.167 32.022 29.762 0.155 0.000 1.600 80 H HN 0.950 nan 8.280 nan 0.000 0.527 81 G N 2.847 111.885 108.800 0.396 0.000 2.144 81 G HA2 -0.300 3.661 3.960 0.002 0.000 0.218 81 G HA3 -0.300 3.661 3.960 0.002 0.000 0.218 81 G C 0.490 175.583 174.900 0.322 0.000 0.988 81 G CA 0.366 45.621 45.100 0.259 0.000 0.659 81 G HN 1.004 nan 8.290 nan 0.000 0.522 82 H N -0.896 118.313 119.070 0.232 0.000 3.888 82 H HA -0.341 4.216 4.556 0.002 0.000 0.200 82 H C 1.679 177.106 175.328 0.165 0.000 0.974 82 H CA 3.428 59.591 56.048 0.191 0.000 1.220 82 H CB -1.357 28.503 29.762 0.163 0.000 1.120 82 H HN 1.144 nan 8.280 nan 0.000 0.335 83 T N -3.632 111.045 114.554 0.206 0.000 3.056 83 T HA 0.275 4.627 4.350 0.002 0.000 0.243 83 T C 1.029 175.826 174.700 0.163 0.000 0.995 83 T CA 0.417 62.618 62.100 0.169 0.000 1.091 83 T CB 0.335 69.314 68.868 0.185 0.000 0.990 83 T HN 0.157 nan 8.240 nan 0.000 0.464 84 S N 1.057 116.880 115.700 0.205 0.000 2.586 84 S HA 0.650 5.121 4.470 0.002 0.000 0.274 84 S C -0.612 174.137 174.600 0.248 0.000 1.281 84 S CA -0.621 57.721 58.200 0.237 0.000 1.035 84 S CB 1.535 64.911 63.200 0.293 0.000 0.962 84 S HN 0.299 nan 8.310 nan 0.000 0.512 85 V N 3.527 123.576 119.914 0.224 0.000 2.531 85 V HA 0.346 4.467 4.120 0.002 0.000 0.301 85 V C -1.468 174.641 176.094 0.025 0.000 1.034 85 V CA -0.698 61.666 62.300 0.107 0.000 0.865 85 V CB 1.169 33.024 31.823 0.053 0.000 0.995 85 V HN 0.786 nan 8.190 nan 0.000 0.424 86 Y N 5.183 125.232 120.300 -0.418 0.000 2.341 86 Y HA 0.594 5.145 4.550 0.002 0.000 0.340 86 Y C 0.084 175.722 175.900 -0.436 0.000 0.997 86 Y CA -0.799 57.011 58.100 -0.484 0.000 1.149 86 Y CB 1.348 39.184 38.460 -1.040 0.000 1.171 86 Y HN 0.407 nan 8.280 nan 0.000 0.494 87 L N 6.108 127.204 121.223 -0.212 0.000 2.319 87 L HA 0.532 4.873 4.340 0.002 0.000 0.281 87 L C -0.664 176.205 176.870 -0.001 0.000 1.005 87 L CA -0.518 54.080 54.840 -0.404 0.000 0.828 87 L CB 1.401 42.865 42.059 -0.991 0.000 1.227 87 L HN 0.522 nan 8.230 nan 0.000 0.415 88 I N 4.123 124.715 120.570 0.037 0.000 2.392 88 I HA 0.400 4.571 4.170 0.002 0.000 0.295 88 I C -0.142 176.100 176.117 0.209 0.000 0.985 88 I CA -0.344 61.083 61.300 0.212 0.000 1.221 88 I CB 1.714 39.836 38.000 0.203 0.000 1.366 88 I HN 0.509 nan 8.210 nan 0.000 0.467 89 K N 5.059 125.644 120.400 0.309 0.000 2.588 89 K HA 0.508 4.829 4.320 0.002 0.000 0.250 89 K C 0.050 176.761 176.600 0.186 0.000 0.972 89 K CA 0.007 56.422 56.287 0.214 0.000 0.821 89 K CB 1.534 34.116 32.500 0.137 0.000 1.249 89 K HN 0.819 nan 8.250 nan 0.000 0.442 90 G N 3.966 112.834 108.800 0.112 0.000 2.583 90 G HA2 -0.378 3.584 3.960 0.002 0.000 0.292 90 G HA3 -0.378 3.584 3.960 0.002 0.000 0.292 90 G C 0.121 174.915 174.900 -0.177 0.000 1.203 90 G CA 0.742 45.883 45.100 0.069 0.000 0.987 90 G HN 0.850 nan 8.290 nan 0.000 0.554 91 D N 1.301 121.445 120.400 -0.427 0.000 2.328 91 D HA 0.209 4.850 4.640 0.002 0.000 0.221 91 D C 0.853 176.873 176.300 -0.466 0.000 1.072 91 D CA 0.847 54.275 54.000 -0.954 0.000 0.850 91 D CB -0.052 40.113 40.800 -1.058 0.000 0.922 91 D HN 0.847 nan 8.370 nan 0.000 0.516 92 K N -0.013 120.260 120.400 -0.211 0.000 2.267 92 K HA 0.659 4.980 4.320 0.002 0.000 0.246 92 K C -0.903 175.665 176.600 -0.053 0.000 0.954 92 K CA -1.145 55.003 56.287 -0.232 0.000 0.824 92 K CB 2.846 35.077 32.500 -0.448 0.000 1.167 92 K HN -0.183 nan 8.250 nan 0.000 0.431 93 V N 0.791 120.578 119.914 -0.211 0.000 2.540 93 V HA 0.354 4.475 4.120 0.002 0.000 0.302 93 V C -0.904 175.053 176.094 -0.229 0.000 1.035 93 V CA -0.867 61.421 62.300 -0.021 0.000 0.873 93 V CB 1.450 33.287 31.823 0.024 0.000 0.992 93 V HN 0.741 nan 8.190 nan 0.000 0.428 94 W N 3.462 124.651 121.300 -0.186 0.000 2.296 94 W HA 0.535 5.197 4.660 0.002 0.000 0.316 94 W C -0.849 175.342 176.519 -0.546 0.000 1.022 94 W CA -0.603 56.552 57.345 -0.318 0.000 1.324 94 W CB 2.070 31.499 29.460 -0.052 0.000 1.227 94 W HN 0.350 nan 8.180 nan 0.000 0.409 95 V N 4.902 124.499 119.914 -0.529 0.000 2.385 95 V HA 0.087 4.209 4.120 0.002 0.000 0.269 95 V C -0.641 175.197 176.094 -0.427 0.000 1.043 95 V CA -0.341 61.599 62.300 -0.599 0.000 0.906 95 V CB 0.381 31.833 31.823 -0.618 0.000 0.995 95 V HN 0.254 nan 8.190 nan 0.000 0.467 96 Y N 2.706 122.974 120.300 -0.053 0.000 2.931 96 Y HA 0.342 4.893 4.550 0.002 0.000 0.330 96 Y C 0.909 176.889 175.900 0.133 0.000 1.115 96 Y CA -0.316 57.859 58.100 0.125 0.000 1.283 96 Y CB 1.432 40.131 38.460 0.398 0.000 1.215 96 Y HN 0.614 nan 8.280 nan 0.000 0.534 97 T N 0.325 114.964 114.554 0.143 0.000 2.856 97 T HA 0.114 4.466 4.350 0.002 0.000 0.292 97 T C 1.051 175.823 174.700 0.120 0.000 0.980 97 T CA -0.446 61.729 62.100 0.126 0.000 1.091 97 T CB 0.718 69.630 68.868 0.074 0.000 0.936 97 T HN 0.620 nan 8.240 nan 0.000 0.503 98 S N 3.884 119.655 115.700 0.118 0.000 2.595 98 S HA 0.051 4.523 4.470 0.002 0.000 0.235 98 S C 1.156 175.791 174.600 0.059 0.000 0.974 98 S CA 0.162 58.415 58.200 0.088 0.000 0.942 98 S CB -0.046 63.207 63.200 0.087 0.000 0.766 98 S HN 0.791 nan 8.310 nan 0.000 0.536 99 E N -0.074 120.162 120.200 0.058 0.000 2.895 99 E HA 0.088 4.439 4.350 0.002 0.000 0.254 99 E C -0.647 175.976 176.600 0.037 0.000 1.139 99 E CA 0.127 56.554 56.400 0.045 0.000 1.832 99 E CB 0.128 29.861 29.700 0.055 0.000 2.683 99 E HN 0.015 nan 8.360 nan 0.000 1.040 100 K N 3.471 123.896 120.400 0.041 0.000 2.477 100 K HA -0.008 4.314 4.320 0.002 0.000 0.275 100 K C 0.078 176.695 176.600 0.028 0.000 1.054 100 K CA 0.162 56.470 56.287 0.034 0.000 1.135 100 K CB -0.635 31.886 32.500 0.035 0.000 0.854 100 K HN 0.189 nan 8.250 nan 0.000 0.484 101 N N 4.073 122.790 118.700 0.027 0.000 2.961 101 N HA -0.149 4.592 4.740 0.002 0.000 0.319 101 N C -0.093 175.436 175.510 0.031 0.000 1.277 101 N CA 0.735 53.801 53.050 0.026 0.000 1.125 101 N CB 0.058 38.560 38.487 0.025 0.000 1.406 101 N HN 0.443 nan 8.380 nan 0.000 0.572 102 E N 0.192 120.408 120.200 0.027 0.000 2.446 102 E HA 0.482 4.833 4.350 0.002 0.000 0.269 102 E C -0.154 176.439 176.600 -0.012 0.000 0.977 102 E CA -0.493 55.927 56.400 0.034 0.000 0.854 102 E CB 1.766 31.498 29.700 0.054 0.000 1.545 102 E HN -0.009 nan 8.360 nan 0.000 0.448 103 K N -0.155 120.207 120.400 -0.063 0.000 2.378 103 K HA 0.666 4.987 4.320 0.002 0.000 0.244 103 K C -0.803 175.470 176.600 -0.545 0.000 1.039 103 K CA -0.935 55.230 56.287 -0.204 0.000 0.863 103 K CB 2.035 34.450 32.500 -0.141 0.000 1.326 103 K HN 0.132 nan 8.250 nan 0.000 0.460 104 V N 1.532 121.079 119.914 -0.611 0.000 2.532 104 V HA 0.411 4.532 4.120 0.002 0.000 0.295 104 V C -1.244 174.275 176.094 -0.958 0.000 1.041 104 V CA -0.693 61.163 62.300 -0.741 0.000 0.926 104 V CB 0.605 32.071 31.823 -0.595 0.000 0.992 104 V HN 0.557 nan 8.190 nan 0.000 0.457 105 Y N 3.010 123.192 120.300 -0.198 0.000 2.442 105 Y HA 0.559 5.110 4.550 0.002 0.000 0.344 105 Y C -2.495 173.128 175.900 -0.461 0.000 0.976 105 Y CA -3.137 54.821 58.100 -0.237 0.000 1.040 105 Y CB 1.364 39.716 38.460 -0.180 0.000 1.228 105 Y HN 0.447 nan 8.280 nan 0.000 0.451 106 P HA 0.184 nan 4.420 nan 0.000 0.267 106 P C -0.907 176.061 177.300 -0.553 0.000 1.205 106 P CA -0.267 62.237 63.100 -0.993 0.000 0.765 106 P CB 0.681 31.684 31.700 -1.162 0.000 0.828 107 K N 1.003 121.109 120.400 -0.490 0.000 2.281 107 K HA 0.520 4.841 4.320 0.002 0.000 0.242 107 K C -0.013 176.418 176.600 -0.281 0.000 0.971 107 K CA -0.882 55.221 56.287 -0.308 0.000 0.834 107 K CB 1.725 34.081 32.500 -0.239 0.000 1.181 107 K HN 0.366 nan 8.250 nan 0.000 0.435 108 S N 1.279 116.846 115.700 -0.222 0.000 2.548 108 S HA 0.068 4.539 4.470 0.002 0.000 0.277 108 S C 1.004 175.491 174.600 -0.189 0.000 1.315 108 S CA -0.559 57.512 58.200 -0.216 0.000 1.050 108 S CB 0.593 63.687 63.200 -0.177 0.000 0.918 108 S HN 0.614 nan 8.310 nan 0.000 0.497 109 L N 4.056 125.147 121.223 -0.220 0.000 2.046 109 L HA -0.019 4.322 4.340 0.002 0.000 0.208 109 L C 2.445 179.230 176.870 -0.141 0.000 1.077 109 L CA 1.905 56.656 54.840 -0.148 0.000 0.747 109 L CB -0.770 41.125 42.059 -0.274 0.000 0.896 109 L HN 0.843 nan 8.230 nan 0.000 0.432 110 Q N -0.869 118.846 119.800 -0.142 0.000 2.364 110 Q HA -0.146 4.196 4.340 0.002 0.000 0.207 110 Q C 1.479 177.426 176.000 -0.088 0.000 0.970 110 Q CA 1.308 57.063 55.803 -0.080 0.000 0.888 110 Q CB -0.103 28.620 28.738 -0.025 0.000 0.951 110 Q HN 0.485 nan 8.270 nan 0.000 0.469 111 D N -0.257 120.073 120.400 -0.117 0.000 2.269 111 D HA -0.055 4.587 4.640 0.002 0.000 0.220 111 D C 1.636 177.845 176.300 -0.152 0.000 0.962 111 D CA 0.600 54.535 54.000 -0.109 0.000 0.884 111 D CB 0.147 40.879 40.800 -0.114 0.000 1.023 111 D HN 0.113 nan 8.370 nan 0.000 0.484 112 E N 0.093 120.150 120.200 -0.237 0.000 2.006 112 E HA -0.067 4.284 4.350 0.002 0.000 0.192 112 E C 0.287 176.488 176.600 -0.665 0.000 0.993 112 E CA 0.758 56.885 56.400 -0.455 0.000 0.808 112 E CB -0.185 29.179 29.700 -0.561 0.000 0.764 112 E HN 0.264 nan 8.360 nan 0.000 0.449 113 F N 2.273 122.018 119.950 -0.342 0.000 2.334 113 F HA 0.261 4.789 4.527 0.002 0.000 0.343 113 F C -2.085 173.345 175.800 -0.616 0.000 1.136 113 F CA -2.753 54.743 58.000 -0.840 0.000 1.237 113 F CB 0.710 39.020 39.000 -1.150 0.000 1.525 113 F HN -0.157 nan 8.300 nan 0.000 0.528 114 P HA 0.113 nan 4.420 nan 0.000 0.263 114 P C 0.883 178.189 177.300 0.011 0.000 1.195 114 P CA 0.962 64.055 63.100 -0.010 0.000 0.762 114 P CB 1.226 32.990 31.700 0.107 0.000 0.799 115 G N 3.279 112.048 108.800 -0.051 0.000 2.175 115 G HA2 -0.192 3.769 3.960 0.002 0.000 0.244 115 G HA3 -0.192 3.769 3.960 0.002 0.000 0.244 115 G C 0.148 174.905 174.900 -0.238 0.000 0.982 115 G CA -0.490 44.567 45.100 -0.072 0.000 0.641 115 G HN 0.490 nan 8.290 nan 0.000 0.527 116 I N 3.311 123.666 120.570 -0.358 0.000 2.371 116 I HA 0.282 4.454 4.170 0.002 0.000 0.290 116 I C -1.152 174.700 176.117 -0.442 0.000 1.028 116 I CA -2.214 58.711 61.300 -0.625 0.000 1.345 116 I CB 0.775 38.222 38.000 -0.921 0.000 1.407 116 I HN 0.034 nan 8.210 nan 0.000 0.501 117 P HA 0.360 nan 4.420 nan 0.000 0.274 117 P C -1.159 176.036 177.300 -0.175 0.000 1.246 117 P CA 0.022 62.892 63.100 -0.383 0.000 0.795 117 P CB 0.893 32.346 31.700 -0.412 0.000 1.006 118 F N -2.753 117.094 119.950 -0.171 0.000 2.668 118 F HA 0.662 5.190 4.527 0.002 0.000 0.309 118 F C -3.047 172.727 175.800 -0.044 0.000 1.117 118 F CA -3.007 54.931 58.000 -0.103 0.000 0.951 118 F CB -0.565 38.377 39.000 -0.098 0.000 1.323 118 F HN 0.030 nan 8.300 nan 0.000 0.451 119 P HA 0.363 nan 4.420 nan 0.000 0.271 119 P C -0.765 176.625 177.300 0.149 0.000 1.226 119 P CA -0.106 63.117 63.100 0.206 0.000 0.765 119 P CB 0.739 32.529 31.700 0.150 0.000 0.835 120 L N 2.478 123.798 121.223 0.162 0.000 2.417 120 L HA 0.120 4.461 4.340 0.002 0.000 0.268 120 L C 1.366 178.345 176.870 0.182 0.000 1.158 120 L CA 0.233 55.177 54.840 0.173 0.000 0.819 120 L CB 0.502 42.670 42.059 0.183 0.000 1.112 120 L HN 0.433 nan 8.230 nan 0.000 0.458 121 D N 1.240 121.769 120.400 0.216 0.000 2.301 121 D HA 0.234 4.875 4.640 0.002 0.000 0.206 121 D C 0.259 176.674 176.300 0.191 0.000 0.979 121 D CA 0.613 54.721 54.000 0.180 0.000 0.874 121 D CB 1.002 41.907 40.800 0.175 0.000 0.968 121 D HN 0.591 nan 8.370 nan 0.000 0.510 122 A N -0.004 122.992 122.820 0.294 0.000 2.566 122 A HA 0.701 5.022 4.320 0.002 0.000 0.290 122 A C -1.808 176.048 177.584 0.453 0.000 1.071 122 A CA -0.135 52.081 52.037 0.298 0.000 0.658 122 A CB 1.500 20.587 19.000 0.145 0.000 1.285 122 A HN 0.061 nan 8.150 nan 0.000 0.427 123 A N -0.343 122.697 122.820 0.365 0.000 2.555 123 A HA 0.673 4.995 4.320 0.002 0.000 0.297 123 A C -1.486 176.198 177.584 0.165 0.000 1.060 123 A CA -0.188 51.970 52.037 0.201 0.000 0.710 123 A CB 1.112 20.214 19.000 0.171 0.000 1.282 123 A HN 1.941 nan 8.150 nan 0.000 0.399 124 V N 2.507 122.457 119.914 0.060 0.000 2.638 124 V HA 0.533 4.655 4.120 0.002 0.000 0.306 124 V C -0.104 175.942 176.094 -0.079 0.000 1.052 124 V CA -0.896 61.485 62.300 0.135 0.000 0.885 124 V CB 1.798 33.870 31.823 0.415 0.000 0.999 124 V HN 0.998 nan 8.190 nan 0.000 0.424 125 E N 2.091 122.228 120.200 -0.105 0.000 2.373 125 E HA 0.203 4.554 4.350 0.002 0.000 0.267 125 E C -0.766 175.863 176.600 0.048 0.000 1.032 125 E CA -0.247 55.964 56.400 -0.315 0.000 0.889 125 E CB 1.593 31.006 29.700 -0.477 0.000 0.984 125 E HN 0.587 nan 8.360 nan 0.000 0.425 126 c N 4.503 123.178 118.600 0.125 0.000 2.346 126 c HA 0.360 4.931 4.570 0.002 0.000 0.326 126 c C -0.493 173.858 174.090 0.434 0.000 1.224 126 c CA -0.502 56.062 56.329 0.393 0.000 1.408 126 c CB -0.559 42.139 42.510 0.313 0.000 2.089 126 c HN 0.743 nan 8.230 nan 0.000 0.456 127 H N 1.878 121.089 119.070 0.234 0.000 2.581 127 H HA 0.407 4.964 4.556 0.002 0.000 0.369 127 H C 0.444 175.817 175.328 0.075 0.000 1.351 127 H CA 0.005 56.172 56.048 0.198 0.000 1.434 127 H CB 0.435 30.285 29.762 0.146 0.000 1.558 127 H HN 0.658 nan 8.280 nan 0.000 0.608 128 R N -0.167 120.410 120.500 0.128 0.000 2.390 128 R HA 0.347 4.688 4.340 0.002 0.000 0.291 128 R C 0.628 176.685 176.300 -0.404 0.000 1.070 128 R CA 0.757 56.819 56.100 -0.064 0.000 1.014 128 R CB 0.047 30.358 30.300 0.019 0.000 1.007 128 R HN 0.937 nan 8.270 nan 0.000 0.466 129 G N 2.915 111.337 108.800 -0.630 0.000 2.313 129 G HA2 -0.268 3.694 3.960 0.002 0.000 0.215 129 G HA3 -0.268 3.694 3.960 0.002 0.000 0.215 129 G C 0.644 175.318 174.900 -0.378 0.000 1.023 129 G CA 0.315 44.888 45.100 -0.878 0.000 0.626 129 G HN 0.644 nan 8.290 nan 0.000 0.503 130 E N -0.530 119.520 120.200 -0.249 0.000 2.083 130 E HA 0.267 4.618 4.350 0.002 0.000 0.193 130 E C 1.176 177.631 176.600 -0.242 0.000 0.950 130 E CA 0.654 56.920 56.400 -0.223 0.000 0.849 130 E CB 0.257 29.932 29.700 -0.041 0.000 0.827 130 E HN 0.432 nan 8.360 nan 0.000 0.465 131 c N 1.128 119.626 118.600 -0.171 0.000 2.403 131 c HA 0.108 4.679 4.570 0.002 0.000 0.361 131 c C 1.797 175.772 174.090 -0.191 0.000 1.274 131 c CA -0.306 55.904 56.329 -0.199 0.000 2.433 131 c CB 0.850 43.312 42.510 -0.081 0.000 2.323 131 c HN 0.448 nan 8.230 nan 0.000 0.614 132 Q N -0.116 119.544 119.800 -0.233 0.000 2.245 132 Q HA -0.010 4.331 4.340 0.002 0.000 0.201 132 Q C -0.328 175.616 176.000 -0.094 0.000 0.955 132 Q CA 1.180 56.889 55.803 -0.157 0.000 0.870 132 Q CB 0.134 28.777 28.738 -0.159 0.000 0.945 132 Q HN 0.714 nan 8.270 nan 0.000 0.461 133 D N -0.485 119.863 120.400 -0.087 0.000 2.423 133 D HA 0.177 4.819 4.640 0.002 0.000 0.235 133 D C -1.192 175.227 176.300 0.199 0.000 1.011 133 D CA -0.659 53.381 54.000 0.067 0.000 0.963 133 D CB 1.470 42.346 40.800 0.126 0.000 1.349 133 D HN -0.123 nan 8.370 nan 0.000 0.508 134 E N -0.128 120.177 120.200 0.176 0.000 2.259 134 E HA 0.549 4.901 4.350 0.002 0.000 0.281 134 E C -0.264 176.467 176.600 0.220 0.000 1.037 134 E CA -0.038 56.462 56.400 0.167 0.000 0.854 134 E CB 0.595 30.315 29.700 0.034 0.000 1.051 134 E HN 0.537 nan 8.360 nan 0.000 0.409 135 G N 3.208 112.165 108.800 0.262 0.000 2.772 135 G HA2 0.582 4.543 3.960 0.002 0.000 0.284 135 G HA3 0.582 4.543 3.960 0.002 0.000 0.284 135 G C -1.219 173.635 174.900 -0.077 0.000 1.217 135 G CA -0.683 44.366 45.100 -0.085 0.000 0.831 135 G HN 0.502 nan 8.290 nan 0.000 0.523 136 I N -0.153 120.157 120.570 -0.433 0.000 2.752 136 I HA 0.426 4.597 4.170 0.002 0.000 0.295 136 I C -1.184 174.547 176.117 -0.643 0.000 1.219 136 I CA -0.545 60.398 61.300 -0.595 0.000 1.030 136 I CB 2.784 40.201 38.000 -0.971 0.000 1.259 136 I HN 0.211 nan 8.210 nan 0.000 0.423 137 L N 5.027 125.934 121.223 -0.528 0.000 2.296 137 L HA 0.531 4.872 4.340 0.002 0.000 0.286 137 L C -1.258 175.284 176.870 -0.547 0.000 1.023 137 L CA -0.341 54.290 54.840 -0.348 0.000 0.812 137 L CB 1.053 43.106 42.059 -0.009 0.000 1.223 137 L HN 0.327 nan 8.230 nan 0.000 0.421 138 F N 2.873 122.681 119.950 -0.237 0.000 2.469 138 F HA 0.507 5.035 4.527 0.002 0.000 0.332 138 F C -0.340 175.393 175.800 -0.110 0.000 1.103 138 F CA -0.451 57.485 58.000 -0.107 0.000 0.979 138 F CB 1.340 40.260 39.000 -0.133 0.000 1.137 138 F HN 0.122 nan 8.300 nan 0.000 0.463 139 F N 2.247 122.412 119.950 0.357 0.000 2.449 139 F HA 0.424 4.952 4.527 0.002 0.000 0.342 139 F C -0.126 175.854 175.800 0.300 0.000 1.127 139 F CA -0.684 57.481 58.000 0.276 0.000 0.975 139 F CB 1.615 40.714 39.000 0.166 0.000 1.146 139 F HN 0.329 nan 8.300 nan 0.000 0.444 140 Q N 3.543 123.641 119.800 0.497 0.000 2.533 140 Q HA 0.501 4.842 4.340 0.002 0.000 0.251 140 Q C 0.256 176.413 176.000 0.261 0.000 0.966 140 Q CA 0.181 56.205 55.803 0.368 0.000 0.714 140 Q CB 1.363 30.318 28.738 0.362 0.000 1.284 140 Q HN 0.976 nan 8.270 nan 0.000 0.478 141 G N 3.985 112.899 108.800 0.190 0.000 2.596 141 G HA2 -0.350 3.611 3.960 0.002 0.000 0.258 141 G HA3 -0.350 3.611 3.960 0.002 0.000 0.258 141 G C 0.211 175.170 174.900 0.098 0.000 1.207 141 G CA 0.242 45.414 45.100 0.120 0.000 0.954 141 G HN 0.641 nan 8.290 nan 0.000 0.551 142 N N 1.576 120.305 118.700 0.048 0.000 2.230 142 N HA 0.091 4.833 4.740 0.002 0.000 0.202 142 N C 0.538 176.009 175.510 -0.064 0.000 1.119 142 N CA 0.302 53.361 53.050 0.014 0.000 0.851 142 N CB 0.092 38.580 38.487 0.001 0.000 0.990 142 N HN 0.686 nan 8.380 nan 0.000 0.497 143 R N 0.595 121.013 120.500 -0.136 0.000 2.562 143 R HA 0.497 4.838 4.340 0.002 0.000 0.298 143 R C -1.229 174.676 176.300 -0.659 0.000 0.961 143 R CA -0.795 55.034 56.100 -0.451 0.000 0.881 143 R CB 1.322 31.271 30.300 -0.585 0.000 1.159 143 R HN -0.182 nan 8.270 nan 0.000 0.450 144 K N 1.685 121.564 120.400 -0.868 0.000 2.208 144 K HA 0.511 4.832 4.320 0.002 0.000 0.247 144 K C -1.022 174.996 176.600 -0.970 0.000 0.953 144 K CA -0.417 55.354 56.287 -0.859 0.000 0.837 144 K CB 1.662 33.603 32.500 -0.933 0.000 1.131 144 K HN 0.475 nan 8.250 nan 0.000 0.431 145 W N 1.919 123.002 121.300 -0.363 0.000 3.127 145 W HA 0.348 5.009 4.660 0.002 0.000 0.330 145 W C -1.152 175.312 176.519 -0.090 0.000 1.187 145 W CA -0.884 56.364 57.345 -0.161 0.000 1.198 145 W CB 1.471 30.929 29.460 -0.004 0.000 1.408 145 W HN 0.420 nan 8.180 nan 0.000 0.529 146 F N 3.309 123.325 119.950 0.111 0.000 2.444 146 F HA 0.481 5.009 4.527 0.002 0.000 0.342 146 F C -0.765 175.174 175.800 0.232 0.000 1.121 146 F CA -1.090 56.955 58.000 0.075 0.000 0.997 146 F CB 1.275 40.275 39.000 -0.001 0.000 1.130 146 F HN 0.364 nan 8.300 nan 0.000 0.454 147 W N 8.539 129.379 121.300 -0.766 0.000 2.349 147 W HA 0.254 4.915 4.660 0.002 0.000 0.309 147 W C -1.121 174.928 176.519 -0.782 0.000 1.083 147 W CA -0.706 56.382 57.345 -0.429 0.000 1.224 147 W CB 1.343 30.761 29.460 -0.071 0.000 1.256 147 W HN 0.509 nan 8.180 nan 0.000 0.461 148 D N 5.227 125.139 120.400 -0.813 0.000 2.316 148 D HA 0.094 4.736 4.640 0.002 0.000 0.245 148 D C 1.032 177.045 176.300 -0.480 0.000 1.171 148 D CA 0.020 53.774 54.000 -0.410 0.000 0.856 148 D CB 1.266 42.006 40.800 -0.101 0.000 1.090 148 D HN 0.489 nan 8.370 nan 0.000 0.476 149 L N 2.730 123.835 121.223 -0.197 0.000 2.291 149 L HA -0.112 4.229 4.340 0.002 0.000 0.214 149 L C 2.061 178.887 176.870 -0.073 0.000 1.120 149 L CA 0.772 55.575 54.840 -0.061 0.000 0.799 149 L CB -0.094 41.956 42.059 -0.015 0.000 0.925 149 L HN 0.424 nan 8.230 nan 0.000 0.446 150 T N -1.542 112.965 114.554 -0.078 0.000 2.668 150 T HA -0.135 4.216 4.350 0.002 0.000 0.258 150 T C 1.774 176.427 174.700 -0.078 0.000 1.051 150 T CA 1.911 63.979 62.100 -0.052 0.000 1.155 150 T CB -0.286 68.569 68.868 -0.022 0.000 0.864 150 T HN 0.276 nan 8.240 nan 0.000 0.413 151 T N 0.264 114.746 114.554 -0.121 0.000 3.067 151 T HA 0.330 4.682 4.350 0.002 0.000 0.261 151 T C 1.458 176.027 174.700 -0.218 0.000 1.110 151 T CA 0.606 62.623 62.100 -0.139 0.000 1.113 151 T CB -0.394 68.396 68.868 -0.130 0.000 0.917 151 T HN 0.649 nan 8.240 nan 0.000 0.499 152 G N 2.346 110.923 108.800 -0.372 0.000 2.324 152 G HA2 -0.199 3.762 3.960 0.002 0.000 0.292 152 G HA3 -0.199 3.762 3.960 0.002 0.000 0.292 152 G C -0.003 174.457 174.900 -0.732 0.000 1.079 152 G CA 0.260 45.079 45.100 -0.469 0.000 1.026 152 G HN 0.562 nan 8.290 nan 0.000 0.506 153 T N -0.653 113.269 114.554 -1.053 0.000 2.883 153 T HA 0.701 5.052 4.350 0.002 0.000 0.301 153 T C -0.133 174.164 174.700 -0.671 0.000 1.158 153 T CA -0.507 61.193 62.100 -0.668 0.000 1.007 153 T CB 2.224 70.928 68.868 -0.273 0.000 1.186 153 T HN 0.761 nan 8.240 nan 0.000 0.499 154 K N 0.668 120.995 120.400 -0.122 0.000 2.259 154 K HA 0.812 5.133 4.320 0.002 0.000 0.249 154 K C -1.489 175.234 176.600 0.204 0.000 0.942 154 K CA -1.124 55.278 56.287 0.192 0.000 0.816 154 K CB 1.487 34.253 32.500 0.444 0.000 1.155 154 K HN 0.218 nan 8.250 nan 0.000 0.428 155 K N 1.572 122.134 120.400 0.270 0.000 2.413 155 K HA 0.183 4.504 4.320 0.002 0.000 0.257 155 K C -1.349 175.333 176.600 0.137 0.000 0.946 155 K CA -0.532 55.863 56.287 0.181 0.000 0.823 155 K CB 2.002 34.591 32.500 0.149 0.000 1.109 155 K HN 0.645 nan 8.250 nan 0.000 0.427 156 E N 2.946 123.164 120.200 0.030 0.000 2.229 156 E HA 0.238 4.589 4.350 0.002 0.000 0.283 156 E C -0.702 175.679 176.600 -0.365 0.000 1.030 156 E CA -0.596 55.632 56.400 -0.286 0.000 0.836 156 E CB 0.684 30.185 29.700 -0.333 0.000 1.068 156 E HN 0.309 nan 8.360 nan 0.000 0.401 157 R N 1.626 121.767 120.500 -0.598 0.000 2.668 157 R HA 0.325 4.666 4.340 0.002 0.000 0.279 157 R C -0.968 174.908 176.300 -0.706 0.000 0.976 157 R CA -0.453 55.231 56.100 -0.692 0.000 0.978 157 R CB 1.994 31.578 30.300 -1.193 0.000 1.133 157 R HN 0.336 nan 8.270 nan 0.000 0.484 158 S N 2.278 117.693 115.700 -0.474 0.000 2.622 158 S HA 0.393 4.864 4.470 0.002 0.000 0.283 158 S C -1.546 173.038 174.600 -0.027 0.000 1.197 158 S CA -0.649 57.398 58.200 -0.256 0.000 1.146 158 S CB 0.283 63.403 63.200 -0.134 0.000 1.007 158 S HN 0.422 nan 8.310 nan 0.000 0.478 159 W N 5.872 127.104 121.300 -0.114 0.000 2.299 159 W HA 0.400 5.061 4.660 0.002 0.000 0.319 159 W C -2.440 174.033 176.519 -0.076 0.000 1.008 159 W CA -2.632 54.657 57.345 -0.092 0.000 1.384 159 W CB 0.763 30.155 29.460 -0.112 0.000 1.220 159 W HN 0.491 nan 8.180 nan 0.000 0.402 160 P HA -0.086 nan 4.420 nan 0.000 0.222 160 P C 1.486 178.817 177.300 0.051 0.000 1.153 160 P CA 1.696 64.837 63.100 0.068 0.000 0.798 160 P CB 0.422 32.149 31.700 0.045 0.000 0.796 161 A N -0.542 122.304 122.820 0.043 0.000 1.898 161 A HA 0.010 4.331 4.320 0.002 0.000 0.214 161 A C 1.104 178.689 177.584 0.001 0.000 1.183 161 A CA 0.743 52.786 52.037 0.010 0.000 0.622 161 A CB -1.119 17.870 19.000 -0.018 0.000 0.824 161 A HN 0.008 nan 8.150 nan 0.000 0.444 162 V N 0.194 120.106 119.914 -0.002 0.000 2.637 162 V HA 0.431 4.552 4.120 0.002 0.000 0.296 162 V C 1.348 177.456 176.094 0.023 0.000 1.046 162 V CA 0.168 62.444 62.300 -0.040 0.000 1.066 162 V CB 0.775 32.554 31.823 -0.073 0.000 0.968 162 V HN 0.483 nan 8.190 nan 0.000 0.483 163 G N 3.623 112.428 108.800 0.007 0.000 3.387 163 G HA2 0.185 4.146 3.960 0.002 0.000 0.195 163 G HA3 0.185 4.146 3.960 0.002 0.000 0.195 163 G C -0.225 174.700 174.900 0.041 0.000 1.853 163 G CA -0.470 44.646 45.100 0.027 0.000 0.879 163 G HN 0.623 nan 8.290 nan 0.000 0.651 164 N N -0.183 118.538 118.700 0.035 0.000 2.469 164 N HA 0.402 5.144 4.740 0.002 0.000 0.253 164 N C -0.961 174.563 175.510 0.022 0.000 0.970 164 N CA -0.282 52.798 53.050 0.051 0.000 0.940 164 N CB 1.291 39.808 38.487 0.049 0.000 1.128 164 N HN 0.332 nan 8.380 nan 0.000 0.503 165 c N 1.108 119.692 118.600 -0.027 0.000 2.347 165 c HA 0.273 4.845 4.570 0.002 0.000 0.353 165 c C 2.088 176.168 174.090 -0.016 0.000 1.273 165 c CA -0.682 55.586 56.329 -0.101 0.000 1.861 165 c CB -0.051 42.191 42.510 -0.448 0.000 2.420 165 c HN 0.803 nan 8.230 nan 0.000 0.542 166 T N -0.674 113.909 114.554 0.049 0.000 3.055 166 T HA 0.108 4.459 4.350 0.002 0.000 0.265 166 T C 0.558 175.292 174.700 0.057 0.000 1.111 166 T CA 0.791 62.929 62.100 0.063 0.000 1.118 166 T CB -0.153 68.757 68.868 0.069 0.000 0.909 166 T HN 0.920 nan 8.240 nan 0.000 0.501 167 S N -0.619 115.111 115.700 0.050 0.000 2.615 167 S HA 0.740 5.211 4.470 0.002 0.000 0.268 167 S C -1.660 172.969 174.600 0.049 0.000 1.146 167 S CA -0.728 57.476 58.200 0.007 0.000 0.818 167 S CB 1.332 64.476 63.200 -0.093 0.000 1.111 167 S HN 1.164 nan 8.310 nan 0.000 0.465 168 A N 0.313 123.164 122.820 0.051 0.000 2.577 168 A HA 0.773 5.094 4.320 0.002 0.000 0.297 168 A C -1.561 176.127 177.584 0.172 0.000 1.060 168 A CA -0.678 51.478 52.037 0.198 0.000 0.697 168 A CB 0.913 19.957 19.000 0.074 0.000 1.281 168 A HN 2.091 nan 8.150 nan 0.000 0.402 169 L N -1.192 120.179 121.223 0.246 0.000 2.409 169 L HA 0.911 5.253 4.340 0.002 0.000 0.255 169 L C -0.386 176.544 176.870 0.101 0.000 1.027 169 L CA -0.766 54.154 54.840 0.132 0.000 0.834 169 L CB 1.709 43.770 42.059 0.003 0.000 1.426 169 L HN 0.825 nan 8.230 nan 0.000 0.411 170 R N 0.556 121.029 120.500 -0.045 0.000 2.445 170 R HA 0.573 4.914 4.340 0.002 0.000 0.308 170 R C -2.243 174.042 176.300 -0.025 0.000 0.961 170 R CA -0.384 55.497 56.100 -0.364 0.000 0.862 170 R CB 1.307 31.250 30.300 -0.594 0.000 1.144 170 R HN 0.862 nan 8.270 nan 0.000 0.447 171 W N 7.103 128.299 121.300 -0.173 0.000 2.968 171 W HA 0.283 4.945 4.660 0.002 0.000 0.337 171 W C -0.535 175.987 176.519 0.005 0.000 1.060 171 W CA -0.965 56.386 57.345 0.011 0.000 1.240 171 W CB 0.594 30.189 29.460 0.226 0.000 1.370 171 W HN 0.717 nan 8.180 nan 0.000 0.459 172 L N 6.835 127.763 121.223 -0.492 0.000 3.781 172 L HA -0.287 4.054 4.340 0.002 0.000 0.426 172 L C 1.375 178.108 176.870 -0.228 0.000 1.197 172 L CA 1.344 55.937 54.840 -0.412 0.000 0.907 172 L CB -1.649 40.087 42.059 -0.538 0.000 1.812 172 L HN 1.215 nan 8.230 nan 0.000 0.956 173 G N -1.107 107.515 108.800 -0.297 0.000 2.217 173 G HA2 -0.282 3.680 3.960 0.002 0.000 0.246 173 G HA3 -0.282 3.680 3.960 0.002 0.000 0.246 173 G C 0.331 175.023 174.900 -0.346 0.000 0.990 173 G CA 0.388 45.323 45.100 -0.275 0.000 0.627 173 G HN 0.470 nan 8.290 nan 0.000 0.522 174 R N -0.406 119.832 120.500 -0.438 0.000 2.407 174 R HA 0.623 4.964 4.340 0.002 0.000 0.303 174 R C -1.025 174.803 176.300 -0.788 0.000 0.981 174 R CA -0.678 55.086 56.100 -0.560 0.000 0.905 174 R CB 0.871 30.802 30.300 -0.616 0.000 1.099 174 R HN 0.191 nan 8.270 nan 0.000 0.459 175 Y N 2.144 121.894 120.300 -0.916 0.000 2.331 175 Y HA 0.311 4.862 4.550 0.002 0.000 0.338 175 Y C -0.554 174.648 175.900 -1.162 0.000 0.976 175 Y CA -0.589 56.953 58.100 -0.930 0.000 1.137 175 Y CB 0.903 38.735 38.460 -1.047 0.000 1.172 175 Y HN 0.420 nan 8.280 nan 0.000 0.478 176 Y N 1.413 121.686 120.300 -0.044 0.000 2.446 176 Y HA 0.542 5.093 4.550 0.002 0.000 0.338 176 Y C -0.225 175.888 175.900 0.356 0.000 1.055 176 Y CA -1.495 56.662 58.100 0.094 0.000 1.101 176 Y CB 1.774 40.199 38.460 -0.058 0.000 1.221 176 Y HN 0.641 nan 8.280 nan 0.000 0.460 177 c N 4.717 123.588 118.600 0.452 0.000 2.344 177 c HA 0.652 5.223 4.570 0.002 0.000 0.326 177 c C -1.147 173.060 174.090 0.196 0.000 1.201 177 c CA -1.146 55.323 56.329 0.233 0.000 1.410 177 c CB -1.864 40.628 42.510 -0.030 0.000 2.070 177 c HN 0.631 nan 8.230 nan 0.000 0.445 178 F N 3.904 123.906 119.950 0.086 0.000 2.427 178 F HA 0.413 4.941 4.527 0.002 0.000 0.352 178 F C 1.077 176.925 175.800 0.080 0.000 1.100 178 F CA 0.296 58.378 58.000 0.137 0.000 1.191 178 F CB 1.084 40.154 39.000 0.117 0.000 1.128 178 F HN 0.542 nan 8.300 nan 0.000 0.533 179 Q N 2.962 122.906 119.800 0.240 0.000 2.788 179 Q HA 0.382 4.723 4.340 0.002 0.000 0.285 179 Q C 0.882 176.980 176.000 0.162 0.000 1.063 179 Q CA -0.066 55.823 55.803 0.142 0.000 0.958 179 Q CB 1.130 29.918 28.738 0.084 0.000 1.211 179 Q HN 1.028 nan 8.270 nan 0.000 0.478 180 G N 2.310 111.225 108.800 0.192 0.000 2.601 180 G HA2 -0.433 3.529 3.960 0.002 0.000 0.306 180 G HA3 -0.433 3.529 3.960 0.002 0.000 0.306 180 G C 0.850 175.882 174.900 0.219 0.000 1.172 180 G CA 0.491 45.678 45.100 0.145 0.000 0.966 180 G HN 0.529 nan 8.290 nan 0.000 0.542 181 N N 1.970 120.764 118.700 0.156 0.000 2.453 181 N HA 0.066 4.808 4.740 0.002 0.000 0.183 181 N C 1.223 176.883 175.510 0.250 0.000 1.041 181 N CA 1.531 54.693 53.050 0.186 0.000 0.900 181 N CB -0.001 38.556 38.487 0.116 0.000 0.961 181 N HN 0.736 nan 8.380 nan 0.000 0.443 182 Q N -1.237 118.704 119.800 0.234 0.000 2.495 182 Q HA 0.508 4.849 4.340 0.002 0.000 0.283 182 Q C -1.065 175.076 176.000 0.235 0.000 1.097 182 Q CA -0.947 54.984 55.803 0.212 0.000 0.836 182 Q CB 2.103 30.890 28.738 0.083 0.000 1.426 182 Q HN 0.138 nan 8.270 nan 0.000 0.459 183 F N -1.091 118.853 119.950 -0.011 0.000 2.686 183 F HA 0.740 5.268 4.527 0.002 0.000 0.311 183 F C -2.216 173.557 175.800 -0.046 0.000 1.128 183 F CA -1.394 56.508 58.000 -0.164 0.000 0.946 183 F CB 0.870 39.523 39.000 -0.578 0.000 1.336 183 F HN 0.359 nan 8.300 nan 0.000 0.457 184 L N 0.254 121.464 121.223 -0.020 0.000 2.455 184 L HA 0.690 5.031 4.340 0.002 0.000 0.264 184 L C -0.651 176.039 176.870 -0.299 0.000 0.968 184 L CA -1.115 53.513 54.840 -0.353 0.000 0.827 184 L CB 1.966 43.904 42.059 -0.202 0.000 1.317 184 L HN 0.992 nan 8.230 nan 0.000 0.407 185 R N 2.112 122.053 120.500 -0.932 0.000 2.410 185 R HA 0.769 5.111 4.340 0.002 0.000 0.288 185 R C -1.394 174.682 176.300 -0.372 0.000 1.051 185 R CA -0.299 55.459 56.100 -0.570 0.000 1.021 185 R CB 0.806 30.774 30.300 -0.553 0.000 1.032 185 R HN 0.790 nan 8.270 nan 0.000 0.481 186 F N 0.705 120.417 119.950 -0.397 0.000 2.626 186 F HA 0.392 4.920 4.527 0.002 0.000 0.311 186 F C -1.114 174.445 175.800 -0.402 0.000 1.088 186 F CA -1.411 56.363 58.000 -0.376 0.000 0.949 186 F CB 1.132 39.912 39.000 -0.368 0.000 1.322 186 F HN 0.363 nan 8.300 nan 0.000 0.461 187 N N 3.459 121.982 118.700 -0.296 0.000 2.422 187 N HA 0.222 4.964 4.740 0.002 0.000 0.264 187 N C -1.797 173.463 175.510 -0.417 0.000 1.063 187 N CA -1.964 50.853 53.050 -0.389 0.000 0.959 187 N CB 1.579 39.884 38.487 -0.304 0.000 1.087 187 N HN 0.482 nan 8.380 nan 0.000 0.483 188 P HA -0.113 nan 4.420 nan 0.000 0.223 188 P C 1.120 178.354 177.300 -0.111 0.000 1.144 188 P CA 0.780 63.666 63.100 -0.356 0.000 0.783 188 P CB 0.654 31.882 31.700 -0.787 0.000 0.771 189 V N 0.604 120.400 119.914 -0.196 0.000 2.521 189 V HA -0.079 4.043 4.120 0.002 0.000 0.239 189 V C 2.825 178.918 176.094 -0.001 0.000 1.053 189 V CA 2.106 64.356 62.300 -0.083 0.000 1.073 189 V CB -0.895 30.837 31.823 -0.152 0.000 0.746 189 V HN 0.250 nan 8.190 nan 0.000 0.476 190 S N -0.055 115.554 115.700 -0.152 0.000 2.458 190 S HA 0.220 4.691 4.470 0.002 0.000 0.223 190 S C 1.732 176.099 174.600 -0.388 0.000 1.019 190 S CA 0.942 59.059 58.200 -0.138 0.000 0.937 190 S CB 0.572 63.694 63.200 -0.130 0.000 0.788 190 S HN 1.240 nan 8.310 nan 0.000 0.511 191 G N 1.149 109.418 108.800 -0.886 0.000 2.157 191 G HA2 -0.233 3.728 3.960 0.002 0.000 0.248 191 G HA3 -0.233 3.728 3.960 0.002 0.000 0.248 191 G C -0.316 174.257 174.900 -0.546 0.000 0.979 191 G CA 0.108 44.361 45.100 -1.411 0.000 0.650 191 G HN 0.622 nan 8.290 nan 0.000 0.529 192 E N 0.007 120.012 120.200 -0.326 0.000 2.316 192 E HA 0.439 4.790 4.350 0.002 0.000 0.275 192 E C -0.027 176.492 176.600 -0.137 0.000 1.029 192 E CA -0.408 55.889 56.400 -0.171 0.000 0.871 192 E CB 2.016 31.642 29.700 -0.122 0.000 1.022 192 E HN 0.100 nan 8.360 nan 0.000 0.418 193 V N 5.455 125.323 119.914 -0.077 0.000 2.398 193 V HA 0.223 4.345 4.120 0.002 0.000 0.286 193 V C -2.007 174.106 176.094 0.032 0.000 1.026 193 V CA -1.887 60.391 62.300 -0.036 0.000 0.868 193 V CB 1.190 33.004 31.823 -0.015 0.000 0.982 193 V HN 0.615 nan 8.190 nan 0.000 0.443 194 P HA 0.207 nan 4.420 nan 0.000 0.269 194 P C -2.521 174.852 177.300 0.121 0.000 1.215 194 P CA -0.951 62.204 63.100 0.092 0.000 0.780 194 P CB -0.107 31.645 31.700 0.087 0.000 0.898 195 P HA 0.100 nan 4.420 nan 0.000 0.268 195 P C 0.434 177.667 177.300 -0.111 0.000 1.204 195 P CA 0.432 63.527 63.100 -0.009 0.000 0.768 195 P CB 0.447 32.142 31.700 -0.009 0.000 0.842 196 G N 0.831 109.535 108.800 -0.159 0.000 2.155 196 G HA2 -0.110 3.851 3.960 0.002 0.000 0.135 196 G HA3 -0.110 3.851 3.960 0.002 0.000 0.135 196 G C -0.846 173.682 174.900 -0.620 0.000 1.023 196 G CA -0.573 44.318 45.100 -0.349 0.000 0.688 196 G HN 0.439 nan 8.290 nan 0.000 0.499 197 Y N -0.313 119.938 120.300 -0.081 0.000 2.576 197 Y HA 0.665 5.216 4.550 0.002 0.000 0.346 197 Y C -1.808 174.031 175.900 -0.101 0.000 1.018 197 Y CA -2.226 55.798 58.100 -0.127 0.000 1.050 197 Y CB 1.229 39.616 38.460 -0.121 0.000 1.280 197 Y HN 0.088 nan 8.280 nan 0.000 0.474 198 P HA 0.425 nan 4.420 nan 0.000 0.274 198 P C -1.471 175.762 177.300 -0.110 0.000 1.256 198 P CA -0.373 62.720 63.100 -0.012 0.000 0.795 198 P CB 0.709 32.386 31.700 -0.038 0.000 1.038 199 L N 0.276 121.300 121.223 -0.332 0.000 2.350 199 L HA 0.379 4.720 4.340 0.002 0.000 0.260 199 L C -0.261 176.483 176.870 -0.210 0.000 1.015 199 L CA -0.506 54.149 54.840 -0.308 0.000 0.821 199 L CB 1.784 43.541 42.059 -0.503 0.000 1.370 199 L HN 0.354 nan 8.230 nan 0.000 0.416 200 D N 0.514 120.995 120.400 0.135 0.000 2.264 200 D HA 0.156 4.797 4.640 0.002 0.000 0.250 200 D C 0.908 177.521 176.300 0.522 0.000 1.113 200 D CA -0.101 54.046 54.000 0.245 0.000 0.871 200 D CB 2.098 42.976 40.800 0.130 0.000 1.167 200 D HN 0.276 nan 8.370 nan 0.000 0.447 201 V N 4.951 125.200 119.914 0.558 0.000 2.392 201 V HA -0.219 3.902 4.120 0.002 0.000 0.249 201 V C 1.875 178.167 176.094 0.331 0.000 1.059 201 V CA 1.605 64.256 62.300 0.586 0.000 1.051 201 V CB -0.388 31.772 31.823 0.562 0.000 0.658 201 V HN 0.535 nan 8.190 nan 0.000 0.455 202 R N 0.315 120.929 120.500 0.190 0.000 2.535 202 R HA 0.031 4.372 4.340 0.002 0.000 0.233 202 R C 0.633 176.907 176.300 -0.043 0.000 1.202 202 R CA 0.378 56.505 56.100 0.046 0.000 1.205 202 R CB -0.197 30.105 30.300 0.003 0.000 1.153 202 R HN 0.516 nan 8.270 nan 0.000 0.512 203 D N -2.024 118.310 120.400 -0.110 0.000 2.399 203 D HA 0.047 4.688 4.640 0.002 0.000 0.269 203 D C 0.446 176.325 176.300 -0.701 0.000 1.105 203 D CA 0.570 54.319 54.000 -0.419 0.000 0.844 203 D CB 0.526 40.940 40.800 -0.643 0.000 1.372 203 D HN 0.108 nan 8.370 nan 0.000 0.517 204 Y N -0.517 119.702 120.300 -0.134 0.000 2.972 204 Y HA 0.179 4.731 4.550 0.002 0.000 0.211 204 Y C 1.787 177.473 175.900 -0.356 0.000 0.969 204 Y CA -0.105 57.711 58.100 -0.474 0.000 1.574 204 Y CB -0.744 37.397 38.460 -0.532 0.000 1.364 204 Y HN -0.232 nan 8.280 nan 0.000 0.467 205 F N -0.014 119.938 119.950 0.003 0.000 2.365 205 F HA -0.002 4.526 4.527 0.002 0.000 0.300 205 F C 0.216 176.029 175.800 0.020 0.000 1.090 205 F CA 0.965 58.962 58.000 -0.006 0.000 1.408 205 F CB -0.176 38.866 39.000 0.069 0.000 1.060 205 F HN -0.070 nan 8.300 nan 0.000 0.534 206 L N -0.802 120.489 121.223 0.113 0.000 2.365 206 L HA 0.345 4.686 4.340 0.002 0.000 0.273 206 L C -0.015 176.828 176.870 -0.044 0.000 1.000 206 L CA -0.823 54.015 54.840 -0.003 0.000 0.819 206 L CB 1.804 43.812 42.059 -0.085 0.000 1.284 206 L HN -0.334 nan 8.230 nan 0.000 0.418 207 S N 1.823 117.463 115.700 -0.100 0.000 2.681 207 S HA 0.280 4.752 4.470 0.002 0.000 0.313 207 S C -0.282 174.252 174.600 -0.110 0.000 1.137 207 S CA -0.476 57.628 58.200 -0.161 0.000 1.045 207 S CB -0.347 62.674 63.200 -0.299 0.000 1.208 207 S HN 0.536 nan 8.310 nan 0.000 0.523 208 c N 4.622 123.164 118.600 -0.096 0.000 2.341 208 c HA 0.468 5.039 4.570 0.002 0.000 0.338 208 c C -2.052 171.989 174.090 -0.081 0.000 1.257 208 c CA -1.799 54.474 56.329 -0.093 0.000 1.883 208 c CB 0.507 42.961 42.510 -0.094 0.000 2.334 208 c HN 0.507 nan 8.230 nan 0.000 0.524 209 P HA 0.202 nan 4.420 nan 0.000 0.264 209 P C 0.818 178.083 177.300 -0.058 0.000 1.183 209 P CA 1.615 64.677 63.100 -0.063 0.000 0.763 209 P CB 0.281 31.946 31.700 -0.057 0.000 0.807 210 G N 1.878 110.646 108.800 -0.053 0.000 2.153 210 G HA2 -0.276 3.685 3.960 0.002 0.000 0.252 210 G HA3 -0.276 3.685 3.960 0.002 0.000 0.252 210 G C 0.112 174.981 174.900 -0.051 0.000 0.994 210 G CA -0.118 44.954 45.100 -0.047 0.000 0.698 210 G HN 0.614 nan 8.290 nan 0.000 0.521 211 R N -1.245 119.219 120.500 -0.061 0.000 2.707 211 R HA 0.693 5.034 4.340 0.002 0.000 0.272 211 R C 0.174 176.428 176.300 -0.076 0.000 1.011 211 R CA -0.143 55.915 56.100 -0.071 0.000 0.893 211 R CB 2.042 32.296 30.300 -0.077 0.000 1.233 211 R HN 1.102 nan 8.270 nan 0.000 0.464 212 G N 0.233 108.980 108.800 -0.088 0.000 2.327 212 G HA2 0.126 4.087 3.960 0.002 0.000 0.291 212 G HA3 0.126 4.087 3.960 0.002 0.000 0.291 212 G C -1.086 173.814 174.900 0.001 0.000 1.290 212 G CA -0.539 44.537 45.100 -0.040 0.000 0.857 212 G HN 0.778 nan 8.290 nan 0.000 0.520 213 H N -1.111 117.889 119.070 -0.116 0.000 3.297 213 H HA 0.354 4.912 4.556 0.002 0.000 0.254 213 H C 0.153 175.518 175.328 0.062 0.000 1.192 213 H CA -0.443 55.598 56.048 -0.011 0.000 1.058 213 H CB 0.425 30.231 29.762 0.074 0.000 1.777 213 H HN 0.219 nan 8.280 nan 0.000 0.696 214 R N 1.939 122.293 120.500 -0.243 0.000 2.296 214 R HA 0.292 4.634 4.340 0.002 0.000 0.327 214 R C 0.484 176.704 176.300 -0.133 0.000 1.137 214 R CA 0.452 56.413 56.100 -0.232 0.000 1.020 214 R CB 0.578 30.744 30.300 -0.223 0.000 1.110 214 R HN 0.511 nan 8.270 nan 0.000 0.499 215 S N -1.376 114.273 115.700 -0.086 0.000 2.615 215 S HA 0.091 4.562 4.470 0.002 0.000 0.277 215 S C 0.245 174.815 174.600 -0.049 0.000 1.068 215 S CA -0.333 57.828 58.200 -0.066 0.000 1.315 215 S CB 0.201 63.392 63.200 -0.015 0.000 1.193 215 S HN 0.323 nan 8.310 nan 0.000 0.656 216 S N 1.257 116.957 115.700 0.000 0.000 2.638 216 S HA 0.816 5.288 4.470 0.002 0.000 0.298 216 S C -1.077 173.650 174.600 0.211 0.000 1.111 216 S CA -0.398 57.859 58.200 0.094 0.000 1.027 216 S CB 1.143 64.464 63.200 0.202 0.000 1.064 216 S HN 0.358 nan 8.310 nan 0.000 0.525 217 H N 0.214 119.302 119.070 0.031 0.000 3.343 217 H HA 0.392 4.949 4.556 0.002 0.000 0.330 217 H C -0.764 174.529 175.328 -0.058 0.000 1.405 217 H CA -0.361 55.701 56.048 0.023 0.000 1.622 217 H CB 0.606 30.373 29.762 0.009 0.000 2.184 217 H HN 0.678 nan 8.280 nan 0.000 0.433 224 G N 1.693 110.656 108.800 0.271 0.000 2.195 224 G HA2 -0.287 3.674 3.960 0.002 0.000 0.246 224 G HA3 -0.287 3.674 3.960 0.002 0.000 0.246 224 G C 0.033 174.632 174.900 -0.502 0.000 0.984 224 G CA 0.309 45.343 45.100 -0.111 0.000 0.633 224 G HN 0.748 nan 8.290 nan 0.000 0.525 225 H N 1.210 120.047 119.070 -0.389 0.000 2.683 225 H HA 0.292 4.849 4.556 0.002 0.000 0.339 225 H C 1.389 176.558 175.328 -0.264 0.000 1.081 225 H CA 0.094 55.845 56.048 -0.496 0.000 1.432 225 H CB 0.825 30.422 29.762 -0.275 0.000 1.462 225 H HN 0.117 nan 8.280 nan 0.000 0.557 226 E N 2.841 122.672 120.200 -0.616 0.000 2.333 226 E HA -0.148 4.203 4.350 0.002 0.000 0.200 226 E C 1.747 178.291 176.600 -0.094 0.000 1.010 226 E CA 1.031 57.239 56.400 -0.320 0.000 0.841 226 E CB 0.259 29.606 29.700 -0.587 0.000 0.757 226 E HN 0.632 nan 8.360 nan 0.000 0.508 227 S N -0.139 115.529 115.700 -0.053 0.000 2.359 227 S HA -0.163 4.309 4.470 0.002 0.000 0.224 227 S C 2.004 176.575 174.600 -0.047 0.000 1.035 227 S CA 1.890 60.073 58.200 -0.029 0.000 1.018 227 S CB -0.715 62.486 63.200 0.003 0.000 0.876 227 S HN 0.374 nan 8.310 nan 0.000 0.448 228 T N 1.590 116.178 114.554 0.056 0.000 3.025 228 T HA -0.036 4.315 4.350 0.002 0.000 0.270 228 T C 1.536 176.283 174.700 0.079 0.000 1.126 228 T CA 0.872 63.027 62.100 0.093 0.000 1.105 228 T CB -0.297 68.701 68.868 0.218 0.000 0.884 228 T HN 0.361 nan 8.240 nan 0.000 0.522 229 R N 0.593 121.146 120.500 0.089 0.000 2.119 229 R HA -0.137 4.205 4.340 0.002 0.000 0.246 229 R C 0.940 177.037 176.300 -0.338 0.000 1.146 229 R CA 1.778 57.727 56.100 -0.250 0.000 0.962 229 R CB -0.537 29.627 30.300 -0.226 0.000 0.863 229 R HN 0.419 nan 8.270 nan 0.000 0.442 230 c N 0.957 119.426 118.600 -0.217 0.000 2.563 230 c HA 0.238 4.809 4.570 0.002 0.000 0.307 230 c C -0.268 173.740 174.090 -0.137 0.000 1.371 230 c CA -1.112 55.094 56.329 -0.205 0.000 1.772 230 c CB -0.836 41.564 42.510 -0.183 0.000 2.283 230 c HN 0.332 nan 8.230 nan 0.000 0.570 231 D N 2.415 122.749 120.400 -0.109 0.000 2.317 231 D HA 0.103 4.744 4.640 0.002 0.000 0.252 231 D C -0.932 175.332 176.300 -0.060 0.000 1.174 231 D CA -1.493 52.468 54.000 -0.065 0.000 0.866 231 D CB 1.533 42.319 40.800 -0.022 0.000 1.127 231 D HN 0.159 nan 8.370 nan 0.000 0.467 232 P HA -0.086 nan 4.420 nan 0.000 0.222 232 P C 0.041 177.322 177.300 -0.032 0.000 1.147 232 P CA 0.745 63.812 63.100 -0.054 0.000 0.790 232 P CB 0.486 32.158 31.700 -0.046 0.000 0.780 233 D N 0.149 120.552 120.400 0.005 0.000 2.706 233 D HA 0.132 4.773 4.640 0.002 0.000 0.236 233 D C 0.281 176.665 176.300 0.141 0.000 1.231 233 D CA -0.303 53.725 54.000 0.047 0.000 0.828 233 D CB -0.026 40.807 40.800 0.056 0.000 1.015 233 D HN 0.157 nan 8.370 nan 0.000 0.484 234 L N 1.086 122.348 121.223 0.064 0.000 2.290 234 L HA 0.216 4.557 4.340 0.002 0.000 0.284 234 L C -0.630 176.148 176.870 -0.152 0.000 1.078 234 L CA -0.266 54.601 54.840 0.044 0.000 0.815 234 L CB 1.473 43.527 42.059 -0.008 0.000 1.162 234 L HN -0.285 nan 8.230 nan 0.000 0.435 235 V N 6.820 126.465 119.914 -0.448 0.000 2.394 235 V HA 0.409 4.530 4.120 0.002 0.000 0.282 235 V C 0.250 176.241 176.094 -0.172 0.000 1.031 235 V CA -0.550 61.568 62.300 -0.304 0.000 0.881 235 V CB 1.459 33.079 31.823 -0.338 0.000 0.982 235 V HN 0.652 nan 8.190 nan 0.000 0.451 236 L N 3.948 125.154 121.223 -0.027 0.000 2.352 236 L HA 0.537 4.878 4.340 0.002 0.000 0.269 236 L C 0.897 177.837 176.870 0.117 0.000 1.034 236 L CA -0.208 54.684 54.840 0.087 0.000 0.806 236 L CB 2.088 44.212 42.059 0.107 0.000 1.244 236 L HN 0.785 nan 8.230 nan 0.000 0.447 237 S N -0.730 115.075 115.700 0.174 0.000 2.687 237 S HA 0.586 5.057 4.470 0.002 0.000 0.247 237 S C 0.019 174.712 174.600 0.156 0.000 1.050 237 S CA 0.100 58.391 58.200 0.151 0.000 1.063 237 S CB 0.919 64.190 63.200 0.117 0.000 1.039 237 S HN 0.714 nan 8.310 nan 0.000 0.580 238 A N 1.012 123.971 122.820 0.230 0.000 2.601 238 A HA 0.823 5.144 4.320 0.002 0.000 0.291 238 A C -1.621 176.188 177.584 0.376 0.000 1.075 238 A CA -0.787 51.381 52.037 0.217 0.000 0.671 238 A CB 1.073 20.053 19.000 -0.033 0.000 1.277 238 A HN 0.292 nan 8.150 nan 0.000 0.417 239 M N 0.627 120.436 119.600 0.348 0.000 2.465 239 M HA 0.607 5.088 4.480 0.002 0.000 0.284 239 M C -1.237 175.277 176.300 0.356 0.000 1.212 239 M CA -0.659 54.858 55.300 0.361 0.000 0.910 239 M CB 2.428 35.186 32.600 0.264 0.000 1.725 239 M HN 0.885 nan 8.290 nan 0.000 0.477 240 V N -0.894 119.248 119.914 0.381 0.000 3.258 240 V HA 0.837 4.958 4.120 0.002 0.000 0.299 240 V C -1.084 175.219 176.094 0.348 0.000 1.376 240 V CA -0.813 61.702 62.300 0.358 0.000 1.063 240 V CB 1.921 33.971 31.823 0.379 0.000 1.103 240 V HN 0.899 nan 8.190 nan 0.000 0.451 241 S N 1.172 117.060 115.700 0.312 0.000 2.649 241 S HA 0.515 4.986 4.470 0.002 0.000 0.274 241 S C -1.344 173.415 174.600 0.266 0.000 1.176 241 S CA -0.522 57.828 58.200 0.249 0.000 0.988 241 S CB 1.066 64.381 63.200 0.191 0.000 1.071 241 S HN 1.238 nan 8.310 nan 0.000 0.478 242 D N 2.790 123.369 120.400 0.298 0.000 2.411 242 D HA 0.171 4.813 4.640 0.002 0.000 0.251 242 D C 1.102 177.508 176.300 0.177 0.000 1.201 242 D CA -0.482 53.682 54.000 0.274 0.000 0.996 242 D CB 0.080 41.120 40.800 0.400 0.000 1.101 242 D HN 0.619 nan 8.370 nan 0.000 0.504 243 N N -1.127 117.621 118.700 0.081 0.000 2.519 243 N HA -0.211 4.530 4.740 0.002 0.000 0.186 243 N C 0.851 176.289 175.510 -0.121 0.000 1.062 243 N CA 0.961 53.977 53.050 -0.057 0.000 0.910 243 N CB -0.262 38.124 38.487 -0.168 0.000 0.958 243 N HN 0.379 nan 8.380 nan 0.000 0.445 244 H N -1.488 117.673 119.070 0.150 0.000 2.622 244 H HA 0.276 4.833 4.556 0.002 0.000 0.269 244 H C 1.422 176.822 175.328 0.119 0.000 0.977 244 H CA 0.687 56.814 56.048 0.131 0.000 1.179 244 H CB 0.898 30.744 29.762 0.140 0.000 1.458 244 H HN 0.522 nan 8.280 nan 0.000 0.531 245 G N 0.606 109.526 108.800 0.201 0.000 2.201 245 G HA2 -0.226 3.736 3.960 0.002 0.000 0.212 245 G HA3 -0.226 3.736 3.960 0.002 0.000 0.212 245 G C 0.563 175.514 174.900 0.087 0.000 0.994 245 G CA -0.043 45.138 45.100 0.135 0.000 0.644 245 G HN 0.595 nan 8.290 nan 0.000 0.508 246 A N 1.260 124.141 122.820 0.102 0.000 2.438 246 A HA 0.602 4.924 4.320 0.002 0.000 0.280 246 A C 0.586 178.052 177.584 -0.196 0.000 1.160 246 A CA 1.240 53.234 52.037 -0.071 0.000 0.821 246 A CB 0.030 19.053 19.000 0.040 0.000 1.101 246 A HN 0.718 nan 8.150 nan 0.000 0.515 247 T N 3.478 117.868 114.554 -0.275 0.000 2.771 247 T HA 0.563 4.914 4.350 0.002 0.000 0.281 247 T C -0.734 173.805 174.700 -0.267 0.000 0.982 247 T CA 0.187 62.197 62.100 -0.150 0.000 0.978 247 T CB 0.254 69.112 68.868 -0.017 0.000 0.930 247 T HN 0.475 nan 8.240 nan 0.000 0.447 248 Y N 0.891 121.306 120.300 0.191 0.000 2.650 248 Y HA 0.767 5.319 4.550 0.002 0.000 0.331 248 Y C -0.098 175.902 175.900 0.167 0.000 1.082 248 Y CA -1.299 56.905 58.100 0.173 0.000 1.171 248 Y CB 1.538 40.010 38.460 0.021 0.000 1.326 248 Y HN 0.329 nan 8.280 nan 0.000 0.513 249 V N 2.062 122.183 119.914 0.346 0.000 2.610 249 V HA 0.362 4.483 4.120 0.002 0.000 0.298 249 V C -1.391 174.900 176.094 0.328 0.000 1.067 249 V CA -0.944 61.556 62.300 0.335 0.000 0.894 249 V CB 0.941 32.936 31.823 0.287 0.000 1.015 249 V HN 0.558 nan 8.190 nan 0.000 0.432 250 F N 3.212 123.334 119.950 0.286 0.000 2.370 250 F HA 0.725 5.253 4.527 0.002 0.000 0.324 250 F C 0.778 176.729 175.800 0.252 0.000 1.116 250 F CA 0.040 58.184 58.000 0.239 0.000 1.123 250 F CB 1.871 40.920 39.000 0.081 0.000 1.238 250 F HN 0.432 nan 8.300 nan 0.000 0.536 251 S N 1.200 117.154 115.700 0.422 0.000 2.550 251 S HA 0.498 4.970 4.470 0.002 0.000 0.274 251 S C -0.032 174.722 174.600 0.257 0.000 1.110 251 S CA -0.058 58.336 58.200 0.322 0.000 1.013 251 S CB 0.196 63.671 63.200 0.459 0.000 1.152 251 S HN 1.407 nan 8.310 nan 0.000 0.450 252 G N 4.292 113.222 108.800 0.216 0.000 2.602 252 G HA2 -0.291 3.670 3.960 0.002 0.000 0.310 252 G HA3 -0.291 3.670 3.960 0.002 0.000 0.310 252 G C 0.998 176.024 174.900 0.211 0.000 1.183 252 G CA 0.730 45.950 45.100 0.200 0.000 0.979 252 G HN 1.318 nan 8.290 nan 0.000 0.545 253 S N 0.791 116.646 115.700 0.258 0.000 2.540 253 S HA 0.367 4.839 4.470 0.002 0.000 0.218 253 S C 0.595 175.319 174.600 0.206 0.000 0.977 253 S CA 0.807 59.144 58.200 0.229 0.000 0.918 253 S CB 0.021 63.346 63.200 0.209 0.000 0.806 253 S HN 0.639 nan 8.310 nan 0.000 0.496 254 H N -0.672 118.425 119.070 0.046 0.000 2.960 254 H HA 0.655 5.212 4.556 0.002 0.000 0.302 254 H C -0.573 174.748 175.328 -0.011 0.000 1.515 254 H CA -0.844 55.167 56.048 -0.061 0.000 1.431 254 H CB 0.633 30.207 29.762 -0.313 0.000 1.890 254 H HN 0.248 nan 8.280 nan 0.000 0.762 255 Y N -2.701 117.517 120.300 -0.136 0.000 2.655 255 Y HA 0.526 5.077 4.550 0.002 0.000 0.336 255 Y C -1.980 173.810 175.900 -0.183 0.000 1.154 255 Y CA -1.593 56.394 58.100 -0.189 0.000 1.055 255 Y CB 1.451 39.692 38.460 -0.365 0.000 1.295 255 Y HN 0.466 nan 8.280 nan 0.000 0.465 256 W N 2.963 124.423 121.300 0.266 0.000 2.715 256 W HA 0.498 5.159 4.660 0.002 0.000 0.331 256 W C -0.596 176.141 176.519 0.364 0.000 1.031 256 W CA -0.859 56.595 57.345 0.181 0.000 1.237 256 W CB 2.373 31.921 29.460 0.146 0.000 1.378 256 W HN 0.740 nan 8.180 nan 0.000 0.454 257 R N 2.862 123.680 120.500 0.530 0.000 2.390 257 R HA 0.356 4.698 4.340 0.002 0.000 0.291 257 R C 0.467 176.873 176.300 0.177 0.000 1.070 257 R CA 0.027 56.312 56.100 0.307 0.000 1.014 257 R CB 0.905 31.330 30.300 0.209 0.000 1.007 257 R HN 0.643 nan 8.270 nan 0.000 0.466 258 L N 2.564 123.833 121.223 0.078 0.000 2.349 258 L HA 0.006 4.347 4.340 0.002 0.000 0.200 258 L C 1.720 178.541 176.870 -0.082 0.000 1.064 258 L CA 0.280 55.162 54.840 0.071 0.000 0.821 258 L CB -0.368 41.773 42.059 0.137 0.000 1.027 258 L HN 0.803 nan 8.230 nan 0.000 0.476 259 D N 0.091 120.433 120.400 -0.097 0.000 2.271 259 D HA -0.216 4.425 4.640 0.002 0.000 0.207 259 D C 1.351 177.565 176.300 -0.143 0.000 0.983 259 D CA 1.851 55.790 54.000 -0.102 0.000 0.878 259 D CB -0.497 40.255 40.800 -0.080 0.000 0.920 259 D HN 0.388 nan 8.370 nan 0.000 0.479 260 T N -0.895 113.545 114.554 -0.191 0.000 3.235 260 T HA -0.017 4.335 4.350 0.002 0.000 0.251 260 T C 1.362 175.864 174.700 -0.331 0.000 1.060 260 T CA -0.063 61.909 62.100 -0.213 0.000 0.949 260 T CB -0.638 68.099 68.868 -0.219 0.000 1.020 260 T HN 0.281 nan 8.240 nan 0.000 0.564 261 N N 1.637 120.070 118.700 -0.445 0.000 2.503 261 N HA -0.235 4.506 4.740 0.002 0.000 0.189 261 N C 1.727 177.003 175.510 -0.389 0.000 1.048 261 N CA 0.788 53.407 53.050 -0.719 0.000 0.905 261 N CB -0.253 37.928 38.487 -0.512 0.000 0.951 261 N HN 0.358 nan 8.380 nan 0.000 0.446 262 R N 0.982 121.385 120.500 -0.162 0.000 2.161 262 R HA 0.024 4.366 4.340 0.002 0.000 0.213 262 R C 0.828 177.145 176.300 0.027 0.000 1.055 262 R CA 1.031 57.130 56.100 -0.001 0.000 0.996 262 R CB 0.016 30.402 30.300 0.144 0.000 0.901 262 R HN 0.121 nan 8.270 nan 0.000 0.456 263 D N -0.333 120.069 120.400 0.003 0.000 2.355 263 D HA 0.180 4.822 4.640 0.002 0.000 0.218 263 D C 0.638 177.037 176.300 0.164 0.000 1.004 263 D CA 1.188 55.267 54.000 0.131 0.000 0.880 263 D CB 0.609 41.497 40.800 0.148 0.000 0.911 263 D HN 0.413 nan 8.370 nan 0.000 0.528 264 G N -0.204 108.530 108.800 -0.111 0.000 2.343 264 G HA2 0.006 3.967 3.960 0.002 0.000 0.562 264 G HA3 0.006 3.967 3.960 0.002 0.000 0.562 264 G C -1.855 172.782 174.900 -0.438 0.000 1.269 264 G CA -0.985 44.070 45.100 -0.074 0.000 1.011 264 G HN 0.091 nan 8.290 nan 0.000 0.498 265 W N -0.334 121.074 121.300 0.180 0.000 2.844 265 W HA 0.835 5.496 4.660 0.002 0.000 0.340 265 W C -0.122 176.475 176.519 0.130 0.000 1.093 265 W CA -0.512 56.901 57.345 0.114 0.000 1.212 265 W CB 2.135 31.644 29.460 0.082 0.000 1.422 265 W HN 0.817 nan 8.180 nan 0.000 0.515 266 H N 0.389 119.533 119.070 0.124 0.000 3.136 266 H HA 0.198 4.755 4.556 0.002 0.000 0.313 266 H C -1.054 173.687 175.328 -0.978 0.000 1.103 266 H CA -0.607 55.231 56.048 -0.350 0.000 1.437 266 H CB 1.469 30.933 29.762 -0.497 0.000 2.063 266 H HN 0.358 nan 8.280 nan 0.000 0.495 267 S N 2.929 118.038 115.700 -0.985 0.000 2.617 267 S HA 0.482 4.954 4.470 0.002 0.000 0.269 267 S C -0.475 173.494 174.600 -1.051 0.000 1.292 267 S CA -0.425 57.039 58.200 -1.227 0.000 1.010 267 S CB 0.956 63.387 63.200 -1.283 0.000 0.944 267 S HN 0.420 nan 8.310 nan 0.000 0.536 268 W N 0.088 121.060 121.300 -0.547 0.000 3.167 268 W HA 0.403 5.064 4.660 0.002 0.000 0.324 268 W C -2.924 173.261 176.519 -0.556 0.000 1.230 268 W CA -2.355 54.727 57.345 -0.440 0.000 1.184 268 W CB 0.972 30.126 29.460 -0.510 0.000 1.414 268 W HN 0.383 nan 8.180 nan 0.000 0.551 269 P HA 0.160 nan 4.420 nan 0.000 0.274 269 P C 0.679 178.018 177.300 0.066 0.000 1.237 269 P CA -0.026 62.734 63.100 -0.567 0.000 0.793 269 P CB 0.954 32.229 31.700 -0.709 0.000 0.977 270 I N 1.007 121.684 120.570 0.178 0.000 2.315 270 I HA -0.249 3.922 4.170 0.002 0.000 0.248 270 I C 2.142 178.472 176.117 0.356 0.000 1.117 270 I CA 1.630 63.177 61.300 0.412 0.000 1.404 270 I CB -0.742 37.412 38.000 0.257 0.000 1.071 270 I HN 0.360 nan 8.210 nan 0.000 0.419 271 A N 0.221 123.153 122.820 0.187 0.000 2.076 271 A HA -0.243 4.078 4.320 0.002 0.000 0.220 271 A C 2.027 179.788 177.584 0.295 0.000 1.160 271 A CA 1.637 53.801 52.037 0.212 0.000 0.653 271 A CB -0.809 18.279 19.000 0.146 0.000 0.801 271 A HN 0.398 nan 8.150 nan 0.000 0.455 272 H N -1.462 117.692 119.070 0.140 0.000 2.357 272 H HA -0.038 4.519 4.556 0.002 0.000 0.301 272 H C 2.064 177.372 175.328 -0.033 0.000 1.082 272 H CA 1.908 57.992 56.048 0.059 0.000 1.342 272 H CB -0.088 29.714 29.762 0.066 0.000 1.389 272 H HN 0.597 nan 8.280 nan 0.000 0.511 273 Q N -1.094 118.765 119.800 0.099 0.000 2.378 273 Q HA 0.041 4.383 4.340 0.002 0.000 0.216 273 Q C -0.389 175.261 176.000 -0.583 0.000 0.892 273 Q CA 0.193 55.764 55.803 -0.387 0.000 0.931 273 Q CB 0.757 29.026 28.738 -0.782 0.000 1.086 273 Q HN 0.311 nan 8.270 nan 0.000 0.528 274 W N 2.005 123.265 121.300 -0.068 0.000 2.483 274 W HA 0.277 4.938 4.660 0.002 0.000 0.291 274 W C -1.931 174.602 176.519 0.023 0.000 0.997 274 W CA -1.869 55.369 57.345 -0.178 0.000 1.591 274 W CB 1.232 30.424 29.460 -0.446 0.000 1.434 274 W HN 0.092 nan 8.180 nan 0.000 0.420 275 P HA -0.258 nan 4.420 nan 0.000 0.214 275 P C 0.449 177.891 177.300 0.236 0.000 1.164 275 P CA 2.438 65.665 63.100 0.213 0.000 0.942 275 P CB 0.392 32.192 31.700 0.167 0.000 0.791 276 Q N -0.261 119.724 119.800 0.307 0.000 2.211 276 Q HA 0.370 4.712 4.340 0.002 0.000 0.231 276 Q C 1.043 177.235 176.000 0.321 0.000 0.865 276 Q CA -0.331 55.630 55.803 0.264 0.000 0.997 276 Q CB 0.387 29.257 28.738 0.220 0.000 1.101 276 Q HN 0.251 nan 8.270 nan 0.000 0.468 277 G N 1.646 110.638 108.800 0.321 0.000 2.525 277 G HA2 0.394 4.355 3.960 0.002 0.000 0.287 277 G HA3 0.394 4.355 3.960 0.002 0.000 0.287 277 G C -2.275 172.490 174.900 -0.226 0.000 1.350 277 G CA -1.052 44.094 45.100 0.076 0.000 1.039 277 G HN 0.017 nan 8.290 nan 0.000 0.513 278 P HA 0.133 nan 4.420 nan 0.000 0.274 278 P C 0.642 177.872 177.300 -0.117 0.000 1.256 278 P CA -0.121 62.779 63.100 -0.333 0.000 0.795 278 P CB 1.343 32.779 31.700 -0.440 0.000 1.038 279 S N -0.947 114.728 115.700 -0.042 0.000 2.414 279 S HA 0.017 4.488 4.470 0.002 0.000 0.227 279 S C 1.136 175.749 174.600 0.021 0.000 1.022 279 S CA 0.943 59.151 58.200 0.012 0.000 0.958 279 S CB -0.816 62.408 63.200 0.039 0.000 0.797 279 S HN 0.816 nan 8.310 nan 0.000 0.493 280 T N -1.243 113.303 114.554 -0.012 0.000 2.838 280 T HA 0.738 5.089 4.350 0.002 0.000 0.292 280 T C -1.161 173.472 174.700 -0.112 0.000 1.113 280 T CA -0.839 61.259 62.100 -0.003 0.000 1.008 280 T CB 1.945 70.833 68.868 0.034 0.000 1.259 280 T HN -0.065 nan 8.240 nan 0.000 0.520 281 V N 1.504 121.327 119.914 -0.153 0.000 2.612 281 V HA 0.363 4.484 4.120 0.002 0.000 0.301 281 V C -0.503 175.484 176.094 -0.178 0.000 1.059 281 V CA -0.677 61.425 62.300 -0.331 0.000 0.886 281 V CB 2.006 33.283 31.823 -0.909 0.000 1.007 281 V HN 1.044 nan 8.190 nan 0.000 0.426 282 D N 2.755 123.097 120.400 -0.096 0.000 2.301 282 D HA 0.402 5.043 4.640 0.002 0.000 0.206 282 D C 0.592 176.903 176.300 0.018 0.000 0.979 282 D CA 1.150 55.149 54.000 -0.001 0.000 0.874 282 D CB 1.229 42.056 40.800 0.045 0.000 0.968 282 D HN 0.686 nan 8.370 nan 0.000 0.510 283 A N -0.283 122.520 122.820 -0.028 0.000 2.610 283 A HA 0.781 5.102 4.320 0.002 0.000 0.291 283 A C -1.671 175.897 177.584 -0.027 0.000 1.086 283 A CA -0.123 51.935 52.037 0.035 0.000 0.677 283 A CB 1.716 20.788 19.000 0.121 0.000 1.278 283 A HN 0.107 nan 8.150 nan 0.000 0.414 284 A N -0.069 122.795 122.820 0.074 0.000 2.594 284 A HA 0.897 5.218 4.320 0.002 0.000 0.296 284 A C -1.082 176.648 177.584 0.243 0.000 1.056 284 A CA -0.022 52.026 52.037 0.019 0.000 0.693 284 A CB 0.593 19.508 19.000 -0.143 0.000 1.278 284 A HN 2.305 nan 8.150 nan 0.000 0.408 285 F N -0.722 119.299 119.950 0.118 0.000 2.741 285 F HA 0.872 5.400 4.527 0.002 0.000 0.313 285 F C -0.315 175.617 175.800 0.220 0.000 1.153 285 F CA -0.339 57.746 58.000 0.142 0.000 0.931 285 F CB 1.277 40.301 39.000 0.039 0.000 1.335 285 F HN 1.046 nan 8.300 nan 0.000 0.460 286 S N 0.065 116.022 115.700 0.427 0.000 2.536 286 S HA 0.742 5.213 4.470 0.002 0.000 0.287 286 S C -2.105 172.821 174.600 0.543 0.000 1.101 286 S CA -0.401 58.032 58.200 0.389 0.000 0.950 286 S CB 2.067 65.437 63.200 0.284 0.000 1.056 286 S HN 1.191 nan 8.310 nan 0.000 0.481 287 W N 2.424 123.917 121.300 0.323 0.000 3.259 287 W HA 0.531 5.192 4.660 0.002 0.000 0.331 287 W C -0.098 176.560 176.519 0.231 0.000 1.144 287 W CA -0.345 57.157 57.345 0.262 0.000 1.227 287 W CB 0.678 30.293 29.460 0.258 0.000 1.371 287 W HN 1.113 nan 8.180 nan 0.000 0.491 288 E N 1.295 121.317 120.200 -0.298 0.000 3.229 288 E HA -0.341 4.010 4.350 0.002 0.000 0.354 288 E C 0.282 176.814 176.600 -0.112 0.000 1.487 288 E CA 2.096 58.280 56.400 -0.359 0.000 1.617 288 E CB -0.835 28.486 29.700 -0.630 0.000 1.768 288 E HN 0.629 nan 8.360 nan 0.000 0.497 289 D N 1.924 122.274 120.400 -0.084 0.000 2.491 289 D HA 0.223 4.864 4.640 0.002 0.000 0.228 289 D C -0.386 175.936 176.300 0.036 0.000 1.183 289 D CA 0.261 54.248 54.000 -0.023 0.000 0.827 289 D CB 0.098 40.883 40.800 -0.024 0.000 0.989 289 D HN 0.130 nan 8.370 nan 0.000 0.494 290 K N -0.122 120.320 120.400 0.070 0.000 2.385 290 K HA 0.597 4.918 4.320 0.002 0.000 0.248 290 K C -0.713 175.960 176.600 0.121 0.000 0.955 290 K CA -0.709 55.612 56.287 0.057 0.000 0.816 290 K CB 2.806 35.265 32.500 -0.069 0.000 1.250 290 K HN -0.076 nan 8.250 nan 0.000 0.434 291 L N 2.679 123.930 121.223 0.046 0.000 2.322 291 L HA 0.458 4.800 4.340 0.002 0.000 0.281 291 L C -1.179 175.668 176.870 -0.037 0.000 1.014 291 L CA -0.921 53.950 54.840 0.053 0.000 0.815 291 L CB 0.710 42.747 42.059 -0.037 0.000 1.247 291 L HN 0.511 nan 8.230 nan 0.000 0.421 292 Y N 3.954 124.049 120.300 -0.342 0.000 2.331 292 Y HA 0.498 5.049 4.550 0.002 0.000 0.338 292 Y C -0.103 175.570 175.900 -0.378 0.000 0.976 292 Y CA -0.450 57.372 58.100 -0.463 0.000 1.137 292 Y CB 1.368 39.156 38.460 -1.121 0.000 1.172 292 Y HN 0.321 nan 8.280 nan 0.000 0.478 293 L N 5.486 126.685 121.223 -0.039 0.000 2.341 293 L HA 0.591 4.932 4.340 0.002 0.000 0.278 293 L C -0.764 176.120 176.870 0.024 0.000 1.005 293 L CA -0.666 54.080 54.840 -0.157 0.000 0.818 293 L CB 1.734 43.626 42.059 -0.278 0.000 1.259 293 L HN 0.561 nan 8.230 nan 0.000 0.418 294 I N 3.378 123.938 120.570 -0.016 0.000 2.436 294 I HA 0.353 4.524 4.170 0.002 0.000 0.289 294 I C -0.506 175.640 176.117 0.048 0.000 1.010 294 I CA -0.360 61.000 61.300 0.101 0.000 1.098 294 I CB 2.060 40.142 38.000 0.137 0.000 1.266 294 I HN 0.571 nan 8.210 nan 0.000 0.434 295 Q N 5.231 125.102 119.800 0.119 0.000 2.292 295 Q HA 0.219 4.560 4.340 0.002 0.000 0.270 295 Q C -0.122 175.947 176.000 0.115 0.000 1.024 295 Q CA -0.462 55.388 55.803 0.079 0.000 0.768 295 Q CB 1.746 30.526 28.738 0.070 0.000 1.250 295 Q HN 0.851 nan 8.270 nan 0.000 0.447 296 D N 1.903 122.355 120.400 0.086 0.000 4.312 296 D HA -0.364 4.277 4.640 0.002 0.000 0.345 296 D C 0.386 176.736 176.300 0.082 0.000 0.718 296 D CA 2.999 57.047 54.000 0.081 0.000 1.584 296 D CB -0.986 39.855 40.800 0.069 0.000 0.871 296 D HN 0.607 nan 8.370 nan 0.000 0.448 297 T N -1.273 113.328 114.554 0.078 0.000 3.087 297 T HA 0.221 4.572 4.350 0.002 0.000 0.283 297 T C -0.023 174.714 174.700 0.061 0.000 0.956 297 T CA -0.456 61.680 62.100 0.061 0.000 0.894 297 T CB 0.609 69.495 68.868 0.029 0.000 1.160 297 T HN 0.234 nan 8.240 nan 0.000 0.532 298 K N 2.051 122.505 120.400 0.090 0.000 2.240 298 K HA 0.599 4.920 4.320 0.002 0.000 0.271 298 K C -0.927 175.750 176.600 0.129 0.000 1.018 298 K CA -0.421 55.898 56.287 0.054 0.000 0.874 298 K CB 2.134 34.677 32.500 0.071 0.000 1.098 298 K HN -0.028 nan 8.250 nan 0.000 0.458 299 V N 4.484 124.444 119.914 0.077 0.000 2.427 299 V HA 0.292 4.413 4.120 0.002 0.000 0.286 299 V C -0.892 175.281 176.094 0.132 0.000 1.034 299 V CA -0.714 61.704 62.300 0.196 0.000 0.893 299 V CB 0.448 32.426 31.823 0.258 0.000 0.982 299 V HN 0.552 nan 8.190 nan 0.000 0.452 300 Y N 2.874 123.187 120.300 0.021 0.000 2.429 300 Y HA 0.702 5.253 4.550 0.002 0.000 0.342 300 Y C 0.001 175.610 175.900 -0.485 0.000 1.004 300 Y CA -0.910 57.099 58.100 -0.152 0.000 1.075 300 Y CB 2.157 40.559 38.460 -0.098 0.000 1.214 300 Y HN 0.324 nan 8.280 nan 0.000 0.455 301 V N 4.328 123.697 119.914 -0.908 0.000 2.588 301 V HA 0.489 4.610 4.120 0.002 0.000 0.304 301 V C -1.091 174.483 176.094 -0.866 0.000 1.042 301 V CA -1.063 60.619 62.300 -1.030 0.000 0.877 301 V CB 1.374 32.269 31.823 -1.547 0.000 0.996 301 V HN 0.509 nan 8.190 nan 0.000 0.425 302 F N 3.953 123.715 119.950 -0.313 0.000 2.546 302 F HA 0.671 5.199 4.527 0.002 0.000 0.320 302 F C -0.019 175.740 175.800 -0.069 0.000 1.076 302 F CA -0.809 57.126 58.000 -0.108 0.000 0.928 302 F CB 1.639 40.653 39.000 0.023 0.000 1.189 302 F HN 0.179 nan 8.300 nan 0.000 0.465 303 L N 1.088 122.430 121.223 0.197 0.000 2.357 303 L HA 0.421 4.763 4.340 0.002 0.000 0.273 303 L C 0.802 177.842 176.870 0.282 0.000 1.080 303 L CA -0.394 54.539 54.840 0.154 0.000 0.803 303 L CB 1.486 43.606 42.059 0.101 0.000 1.174 303 L HN 0.809 nan 8.230 nan 0.000 0.443 304 T N -3.012 111.712 114.554 0.284 0.000 3.258 304 T HA 0.194 4.545 4.350 0.002 0.000 0.263 304 T C 0.985 175.882 174.700 0.329 0.000 0.983 304 T CA -0.549 61.809 62.100 0.429 0.000 0.907 304 T CB 0.184 69.349 68.868 0.496 0.000 1.096 304 T HN 0.352 nan 8.240 nan 0.000 0.556 305 K N 2.496 123.004 120.400 0.181 0.000 1.965 305 K HA 0.249 4.570 4.320 0.002 0.000 0.214 305 K C 1.421 178.011 176.600 -0.018 0.000 1.042 305 K CA 1.421 57.765 56.287 0.096 0.000 0.950 305 K CB -0.682 31.847 32.500 0.050 0.000 0.733 305 K HN 0.491 nan 8.250 nan 0.000 0.441 306 G N -0.660 108.098 108.800 -0.070 0.000 4.160 306 G HA2 0.529 4.490 3.960 0.002 0.000 0.341 306 G HA3 0.529 4.490 3.960 0.002 0.000 0.341 306 G C -0.152 174.626 174.900 -0.204 0.000 1.510 306 G CA -0.030 44.977 45.100 -0.155 0.000 1.011 306 G HN 0.535 nan 8.290 nan 0.000 0.491 307 G N 0.745 109.365 108.800 -0.301 0.000 2.587 307 G HA2 -0.057 3.904 3.960 0.002 0.000 0.212 307 G HA3 -0.057 3.904 3.960 0.002 0.000 0.212 307 G C -1.004 173.650 174.900 -0.410 0.000 1.327 307 G CA -0.831 43.972 45.100 -0.496 0.000 0.898 307 G HN 0.639 nan 8.290 nan 0.000 0.551 308 Y N 0.757 120.933 120.300 -0.207 0.000 2.352 308 Y HA 0.689 5.241 4.550 0.002 0.000 0.339 308 Y C 0.831 176.772 175.900 0.069 0.000 0.992 308 Y CA -0.639 57.393 58.100 -0.114 0.000 1.100 308 Y CB 2.123 40.318 38.460 -0.443 0.000 1.192 308 Y HN 0.617 nan 8.280 nan 0.000 0.458 309 T N 4.266 119.040 114.554 0.367 0.000 2.824 309 T HA 0.343 4.694 4.350 0.002 0.000 0.282 309 T C -0.733 174.126 174.700 0.265 0.000 0.993 309 T CA -0.697 61.568 62.100 0.275 0.000 0.967 309 T CB 1.504 70.449 68.868 0.128 0.000 0.960 309 T HN 0.401 nan 8.240 nan 0.000 0.441 310 L N 4.540 125.849 121.223 0.144 0.000 2.455 310 L HA 0.314 4.656 4.340 0.002 0.000 0.272 310 L C -0.024 176.766 176.870 -0.133 0.000 1.174 310 L CA 0.152 54.852 54.840 -0.234 0.000 0.869 310 L CB 0.254 42.230 42.059 -0.139 0.000 1.130 310 L HN 0.489 nan 8.230 nan 0.000 0.474 311 V N 4.801 124.583 119.914 -0.220 0.000 2.924 311 V HA 0.068 4.189 4.120 0.002 0.000 0.305 311 V C 0.500 176.641 176.094 0.079 0.000 1.073 311 V CA -0.480 61.778 62.300 -0.070 0.000 1.098 311 V CB 1.068 32.801 31.823 -0.151 0.000 1.000 311 V HN 0.934 nan 8.190 nan 0.000 0.484 312 N N 2.043 120.794 118.700 0.085 0.000 2.442 312 N HA 0.471 5.212 4.740 0.002 0.000 0.265 312 N C 0.591 176.136 175.510 0.059 0.000 1.138 312 N CA 1.109 54.200 53.050 0.067 0.000 0.956 312 N CB 0.934 39.438 38.487 0.029 0.000 1.067 312 N HN 0.937 nan 8.380 nan 0.000 0.474 313 G N 1.736 110.532 108.800 -0.007 0.000 2.367 313 G HA2 -0.191 3.771 3.960 0.002 0.000 0.181 313 G HA3 -0.191 3.771 3.960 0.002 0.000 0.181 313 G C -0.698 173.988 174.900 -0.357 0.000 1.000 313 G CA -0.501 44.489 45.100 -0.184 0.000 0.693 313 G HN 0.495 nan 8.290 nan 0.000 0.480 314 Y N 2.244 122.448 120.300 -0.159 0.000 2.376 314 Y HA 0.592 5.143 4.550 0.002 0.000 0.325 314 Y C -1.523 174.202 175.900 -0.292 0.000 1.199 314 Y CA -2.030 55.922 58.100 -0.246 0.000 1.206 314 Y CB 1.020 39.303 38.460 -0.295 0.000 1.229 314 Y HN -0.017 nan 8.280 nan 0.000 0.480 315 P HA 0.238 nan 4.420 nan 0.000 0.278 315 P C -1.343 175.751 177.300 -0.344 0.000 1.238 315 P CA -0.524 62.258 63.100 -0.529 0.000 0.794 315 P CB 1.418 32.375 31.700 -1.239 0.000 0.955 316 K N 1.540 121.782 120.400 -0.264 0.000 2.267 316 K HA 0.413 4.734 4.320 0.002 0.000 0.246 316 K C 0.368 176.905 176.600 -0.105 0.000 0.954 316 K CA -0.944 55.204 56.287 -0.231 0.000 0.824 316 K CB 1.616 33.927 32.500 -0.316 0.000 1.167 316 K HN 0.312 nan 8.250 nan 0.000 0.431 317 R N 1.760 122.212 120.500 -0.081 0.000 2.590 317 R HA -0.000 4.341 4.340 0.002 0.000 0.274 317 R C 1.242 177.549 176.300 0.011 0.000 1.061 317 R CA -0.010 56.070 56.100 -0.034 0.000 1.081 317 R CB 0.370 30.645 30.300 -0.042 0.000 0.984 317 R HN 0.566 nan 8.270 nan 0.000 0.448 318 L N 3.382 124.630 121.223 0.042 0.000 2.012 318 L HA -0.234 4.107 4.340 0.002 0.000 0.210 318 L C 2.207 179.115 176.870 0.064 0.000 1.073 318 L CA 2.165 57.059 54.840 0.090 0.000 0.748 318 L CB -0.571 41.550 42.059 0.105 0.000 0.891 318 L HN 0.733 nan 8.230 nan 0.000 0.431 319 E N 0.266 120.465 120.200 -0.000 0.000 2.086 319 E HA -0.348 4.004 4.350 0.002 0.000 0.205 319 E C 2.257 178.843 176.600 -0.025 0.000 1.027 319 E CA 2.425 58.795 56.400 -0.050 0.000 0.830 319 E CB -0.443 29.212 29.700 -0.075 0.000 0.751 319 E HN 0.531 nan 8.360 nan 0.000 0.456 320 K N -0.552 119.838 120.400 -0.017 0.000 2.288 320 K HA -0.163 4.158 4.320 0.002 0.000 0.201 320 K C 1.769 178.376 176.600 0.012 0.000 1.048 320 K CA 1.516 57.793 56.287 -0.017 0.000 0.956 320 K CB 0.076 32.552 32.500 -0.039 0.000 0.746 320 K HN 0.152 nan 8.250 nan 0.000 0.461 321 E N 0.171 120.403 120.200 0.053 0.000 2.207 321 E HA 0.078 4.429 4.350 0.002 0.000 0.197 321 E C 1.495 178.168 176.600 0.121 0.000 0.914 321 E CA 0.405 56.867 56.400 0.104 0.000 0.914 321 E CB 0.177 29.976 29.700 0.165 0.000 0.893 321 E HN 0.257 nan 8.360 nan 0.000 0.479 322 L N -0.108 121.202 121.223 0.146 0.000 2.640 322 L HA 0.476 4.818 4.340 0.002 0.000 0.230 322 L C 0.935 177.989 176.870 0.306 0.000 1.123 322 L CA -0.024 54.907 54.840 0.152 0.000 0.900 322 L CB 0.311 42.440 42.059 0.116 0.000 1.146 322 L HN 0.360 nan 8.230 nan 0.000 0.484 323 G N 0.283 109.202 108.800 0.199 0.000 2.548 323 G HA2 -0.162 3.799 3.960 0.002 0.000 0.208 323 G HA3 -0.162 3.799 3.960 0.002 0.000 0.208 323 G C -0.629 174.155 174.900 -0.195 0.000 1.308 323 G CA -0.201 44.955 45.100 0.094 0.000 0.924 323 G HN 0.124 nan 8.290 nan 0.000 0.540 324 S N 0.898 116.214 115.700 -0.641 0.000 2.536 324 S HA 0.785 5.256 4.470 0.002 0.000 0.271 324 S C -2.774 170.956 174.600 -1.449 0.000 1.134 324 S CA -0.255 57.298 58.200 -1.079 0.000 0.897 324 S CB 2.235 65.087 63.200 -0.580 0.000 1.094 324 S HN 0.769 nan 8.310 nan 0.000 0.473 325 P HA 0.236 nan 4.420 nan 0.000 0.269 325 P C -2.346 174.568 177.300 -0.644 0.000 1.209 325 P CA -1.147 61.187 63.100 -1.277 0.000 0.776 325 P CB -0.023 30.763 31.700 -1.523 0.000 0.876 326 P HA -0.042 nan 4.420 nan 0.000 0.279 326 P C 0.621 177.837 177.300 -0.140 0.000 1.451 326 P CA 0.426 63.395 63.100 -0.218 0.000 0.783 326 P CB -0.274 31.341 31.700 -0.140 0.000 1.490 327 V N -4.509 115.313 119.914 -0.152 0.000 3.273 327 V HA 0.229 4.351 4.120 0.002 0.000 0.208 327 V C 0.827 176.874 176.094 -0.078 0.000 1.464 327 V CA -0.144 62.112 62.300 -0.074 0.000 1.270 327 V CB -0.180 31.651 31.823 0.013 0.000 1.161 327 V HN -0.178 nan 8.190 nan 0.000 0.512 328 I N 0.857 121.362 120.570 -0.109 0.000 2.793 328 I HA 0.625 4.796 4.170 0.002 0.000 0.313 328 I C 0.227 176.226 176.117 -0.198 0.000 0.998 328 I CA -0.211 61.031 61.300 -0.096 0.000 1.140 328 I CB 1.765 39.757 38.000 -0.014 0.000 1.327 328 I HN 0.029 nan 8.210 nan 0.000 0.491 329 S N 3.951 119.566 115.700 -0.142 0.000 2.532 329 S HA 0.527 4.998 4.470 0.002 0.000 0.318 329 S C -0.392 174.127 174.600 -0.134 0.000 1.083 329 S CA -0.596 57.509 58.200 -0.159 0.000 1.131 329 S CB 0.075 63.213 63.200 -0.104 0.000 0.973 329 S HN 0.307 nan 8.310 nan 0.000 0.468 330 L N 3.922 125.031 121.223 -0.190 0.000 2.410 330 L HA 0.273 4.614 4.340 0.002 0.000 0.273 330 L C 1.283 178.122 176.870 -0.051 0.000 1.152 330 L CA 0.069 54.840 54.840 -0.115 0.000 0.855 330 L CB 0.529 42.491 42.059 -0.162 0.000 1.129 330 L HN 0.667 nan 8.230 nan 0.000 0.463 331 E N 2.389 122.586 120.200 -0.004 0.000 2.465 331 E HA 0.314 4.666 4.350 0.002 0.000 0.209 331 E C -0.055 176.569 176.600 0.040 0.000 0.951 331 E CA 0.117 56.524 56.400 0.012 0.000 0.997 331 E CB 1.497 31.208 29.700 0.017 0.000 1.025 331 E HN 0.670 nan 8.360 nan 0.000 0.500 332 A N 0.485 123.341 122.820 0.059 0.000 2.601 332 A HA 0.585 4.906 4.320 0.002 0.000 0.291 332 A C -1.302 176.349 177.584 0.113 0.000 1.075 332 A CA -0.500 51.587 52.037 0.084 0.000 0.671 332 A CB 1.587 20.636 19.000 0.082 0.000 1.277 332 A HN -0.048 nan 8.150 nan 0.000 0.417 333 V N 0.370 120.360 119.914 0.127 0.000 2.960 333 V HA 0.463 4.584 4.120 0.002 0.000 0.315 333 V C -0.261 175.924 176.094 0.151 0.000 1.087 333 V CA -0.303 62.093 62.300 0.160 0.000 0.982 333 V CB 2.198 34.122 31.823 0.168 0.000 1.039 333 V HN 1.013 nan 8.190 nan 0.000 0.437 334 D N 1.107 121.610 120.400 0.171 0.000 2.431 334 D HA 0.474 5.115 4.640 0.002 0.000 0.235 334 D C 0.302 176.704 176.300 0.171 0.000 0.980 334 D CA 1.170 55.272 54.000 0.170 0.000 0.912 334 D CB 0.957 41.876 40.800 0.198 0.000 1.056 334 D HN 0.670 nan 8.370 nan 0.000 0.494 335 A N -0.390 122.533 122.820 0.172 0.000 2.588 335 A HA 0.849 5.170 4.320 0.002 0.000 0.290 335 A C -1.650 176.028 177.584 0.157 0.000 1.136 335 A CA -0.066 52.081 52.037 0.184 0.000 0.681 335 A CB 1.710 20.842 19.000 0.220 0.000 1.282 335 A HN 0.167 nan 8.150 nan 0.000 0.421 336 A N -0.412 122.529 122.820 0.202 0.000 2.594 336 A HA 0.807 5.129 4.320 0.002 0.000 0.296 336 A C -1.179 176.558 177.584 0.255 0.000 1.056 336 A CA -0.007 52.097 52.037 0.112 0.000 0.693 336 A CB 0.526 19.621 19.000 0.158 0.000 1.278 336 A HN 2.319 nan 8.150 nan 0.000 0.408 337 F N -0.716 119.237 119.950 0.004 0.000 2.693 337 F HA 0.823 5.351 4.527 0.002 0.000 0.309 337 F C -1.614 174.178 175.800 -0.013 0.000 1.129 337 F CA -1.197 56.837 58.000 0.057 0.000 0.948 337 F CB 1.440 40.476 39.000 0.061 0.000 1.315 337 F HN 0.464 nan 8.300 nan 0.000 0.447 338 V N 1.848 121.920 119.914 0.263 0.000 2.567 338 V HA 0.310 4.431 4.120 0.002 0.000 0.298 338 V C -0.452 175.810 176.094 0.280 0.000 1.047 338 V CA -0.859 61.525 62.300 0.140 0.000 0.880 338 V CB 1.319 33.208 31.823 0.109 0.000 1.009 338 V HN 1.191 nan 8.190 nan 0.000 0.429 339 c N 6.134 124.897 118.600 0.272 0.000 2.657 339 c HA 0.318 4.890 4.570 0.002 0.000 0.404 339 c C -1.850 172.345 174.090 0.175 0.000 1.291 339 c CA -0.753 55.702 56.329 0.210 0.000 2.218 339 c CB 0.292 42.895 42.510 0.156 0.000 2.687 339 c HN 0.642 nan 8.230 nan 0.000 0.634 340 P HA 0.125 nan 4.420 nan 0.000 0.261 340 P C 0.804 178.177 177.300 0.122 0.000 1.165 340 P CA 2.167 65.348 63.100 0.135 0.000 0.759 340 P CB 0.111 31.876 31.700 0.108 0.000 0.772 341 G N 1.637 110.515 108.800 0.130 0.000 2.189 341 G HA2 -0.283 3.679 3.960 0.002 0.000 0.267 341 G HA3 -0.283 3.679 3.960 0.002 0.000 0.267 341 G C 0.520 175.508 174.900 0.146 0.000 0.975 341 G CA 0.465 45.636 45.100 0.117 0.000 0.644 341 G HN 0.776 nan 8.290 nan 0.000 0.537 342 S N -0.555 115.247 115.700 0.171 0.000 2.654 342 S HA 0.682 5.153 4.470 0.002 0.000 0.283 342 S C 1.461 176.204 174.600 0.238 0.000 1.180 342 S CA 0.678 58.970 58.200 0.153 0.000 1.021 342 S CB 1.471 64.721 63.200 0.084 0.000 1.018 342 S HN 1.114 nan 8.310 nan 0.000 0.532 343 S N 2.277 118.063 115.700 0.143 0.000 2.523 343 S HA 0.319 4.791 4.470 0.002 0.000 0.217 343 S C 0.487 174.893 174.600 -0.323 0.000 0.996 343 S CA -0.378 57.836 58.200 0.022 0.000 0.921 343 S CB -0.075 63.236 63.200 0.186 0.000 0.829 343 S HN 0.634 nan 8.310 nan 0.000 0.495 344 R N 1.759 122.139 120.500 -0.200 0.000 2.248 344 R HA 0.349 4.691 4.340 0.002 0.000 0.337 344 R C -0.802 175.286 176.300 -0.353 0.000 1.085 344 R CA -0.438 55.508 56.100 -0.257 0.000 0.934 344 R CB 0.322 30.460 30.300 -0.270 0.000 1.034 344 R HN 0.302 nan 8.270 nan 0.000 0.465 345 L N 4.052 124.955 121.223 -0.533 0.000 2.319 345 L HA 0.220 4.561 4.340 0.002 0.000 0.280 345 L C -0.914 175.517 176.870 -0.732 0.000 1.099 345 L CA -0.074 54.333 54.840 -0.723 0.000 0.828 345 L CB 0.548 42.015 42.059 -0.986 0.000 1.150 345 L HN 0.533 nan 8.230 nan 0.000 0.442 346 H N 5.372 123.928 119.070 -0.857 0.000 2.504 346 H HA 0.574 5.131 4.556 0.002 0.000 0.322 346 H C -0.635 174.241 175.328 -0.753 0.000 1.055 346 H CA -0.156 55.389 56.048 -0.837 0.000 1.231 346 H CB 1.484 30.411 29.762 -1.391 0.000 1.417 346 H HN 0.717 nan 8.280 nan 0.000 0.472 347 I N 3.433 123.752 120.570 -0.418 0.000 2.569 347 I HA 0.452 4.623 4.170 0.002 0.000 0.296 347 I C -1.143 174.954 176.117 -0.033 0.000 1.028 347 I CA -0.790 60.361 61.300 -0.249 0.000 1.082 347 I CB 1.030 38.810 38.000 -0.367 0.000 1.264 347 I HN 0.531 nan 8.210 nan 0.000 0.429 348 M N 6.713 126.333 119.600 0.033 0.000 2.602 348 M HA 0.780 5.261 4.480 0.002 0.000 0.312 348 M C -1.015 175.418 176.300 0.223 0.000 1.181 348 M CA -0.415 54.907 55.300 0.036 0.000 0.910 348 M CB 2.316 34.861 32.600 -0.092 0.000 1.723 348 M HN 0.583 nan 8.290 nan 0.000 0.459 349 A N 1.653 124.637 122.820 0.273 0.000 2.466 349 A HA 0.764 5.085 4.320 0.002 0.000 0.284 349 A C 0.037 177.773 177.584 0.252 0.000 1.049 349 A CA -0.053 52.169 52.037 0.307 0.000 0.760 349 A CB 0.436 19.702 19.000 0.443 0.000 1.274 349 A HN 1.320 nan 8.150 nan 0.000 0.412 350 G N 2.612 111.543 108.800 0.217 0.000 2.550 350 G HA2 -0.278 3.683 3.960 0.002 0.000 0.277 350 G HA3 -0.278 3.683 3.960 0.002 0.000 0.277 350 G C 0.740 175.777 174.900 0.229 0.000 1.190 350 G CA 0.788 45.998 45.100 0.182 0.000 0.971 350 G HN 2.016 nan 8.290 nan 0.000 0.559 351 R N 0.663 121.271 120.500 0.180 0.000 2.449 351 R HA 0.306 4.647 4.340 0.002 0.000 0.262 351 R C 0.289 176.808 176.300 0.364 0.000 1.006 351 R CA -0.054 56.184 56.100 0.231 0.000 1.104 351 R CB 0.118 30.463 30.300 0.076 0.000 1.206 351 R HN 0.361 nan 8.270 nan 0.000 0.538 352 R N 1.118 121.694 120.500 0.126 0.000 2.637 352 R HA 0.398 4.739 4.340 0.002 0.000 0.291 352 R C -1.079 174.755 176.300 -0.776 0.000 0.963 352 R CA -1.220 54.648 56.100 -0.386 0.000 0.901 352 R CB 1.769 31.561 30.300 -0.848 0.000 1.160 352 R HN 0.090 nan 8.270 nan 0.000 0.457 353 L N 1.934 122.505 121.223 -1.087 0.000 2.365 353 L HA 0.647 4.989 4.340 0.002 0.000 0.273 353 L C -1.403 174.998 176.870 -0.782 0.000 1.000 353 L CA -0.403 53.824 54.840 -1.022 0.000 0.819 353 L CB 1.572 42.815 42.059 -1.361 0.000 1.284 353 L HN 0.500 nan 8.230 nan 0.000 0.418 354 W N 4.958 126.097 121.300 -0.268 0.000 2.975 354 W HA 0.510 5.172 4.660 0.002 0.000 0.342 354 W C -1.332 174.976 176.519 -0.351 0.000 1.168 354 W CA -0.797 56.407 57.345 -0.234 0.000 1.141 354 W CB 1.922 31.318 29.460 -0.106 0.000 1.445 354 W HN 0.710 nan 8.180 nan 0.000 0.560 355 W N 2.779 123.902 121.300 -0.295 0.000 2.957 355 W HA 0.630 5.292 4.660 0.003 0.000 0.336 355 W C -2.094 174.107 176.519 -0.529 0.000 1.087 355 W CA -1.283 55.656 57.345 -0.677 0.000 1.235 355 W CB 0.543 29.501 29.460 -0.837 0.000 1.399 355 W HN 0.394 nan 8.180 nan 0.000 0.480 356 L N 1.087 122.107 121.223 -0.339 0.000 2.359 356 L HA 0.692 5.033 4.340 0.002 0.000 0.256 356 L C -1.010 175.727 176.870 -0.221 0.000 1.026 356 L CA -0.737 53.836 54.840 -0.445 0.000 0.828 356 L CB 2.175 43.744 42.059 -0.817 0.000 1.406 356 L HN 0.320 nan 8.230 nan 0.000 0.413 357 D N 0.536 120.834 120.400 -0.171 0.000 2.177 357 D HA 0.367 5.008 4.640 0.002 0.000 0.247 357 D C 0.474 176.582 176.300 -0.321 0.000 1.063 357 D CA -0.185 53.714 54.000 -0.168 0.000 0.867 357 D CB 2.110 42.896 40.800 -0.023 0.000 1.168 357 D HN 0.748 nan 8.370 nan 0.000 0.445 358 L N 3.188 124.090 121.223 -0.536 0.000 2.395 358 L HA 0.006 4.347 4.340 0.002 0.000 0.218 358 L C 2.179 178.827 176.870 -0.369 0.000 1.130 358 L CA 0.669 55.088 54.840 -0.702 0.000 0.826 358 L CB 0.061 41.166 42.059 -1.590 0.000 0.941 358 L HN 0.276 nan 8.230 nan 0.000 0.451 359 K N -0.816 119.491 120.400 -0.156 0.000 2.296 359 K HA 0.017 4.338 4.320 0.002 0.000 0.200 359 K C 1.990 178.623 176.600 0.055 0.000 1.048 359 K CA 0.854 57.198 56.287 0.095 0.000 0.966 359 K CB 0.041 32.636 32.500 0.158 0.000 0.754 359 K HN 0.125 nan 8.250 nan 0.000 0.466 360 S N 0.483 116.176 115.700 -0.012 0.000 2.522 360 S HA 0.054 4.525 4.470 0.002 0.000 0.227 360 S C 1.180 175.781 174.600 0.001 0.000 0.986 360 S CA 0.469 58.666 58.200 -0.006 0.000 0.929 360 S CB -0.142 63.038 63.200 -0.033 0.000 0.769 360 S HN 0.605 nan 8.310 nan 0.000 0.529 361 G N 1.847 110.648 108.800 0.001 0.000 2.596 361 G HA2 -0.310 3.651 3.960 0.002 0.000 0.295 361 G HA3 -0.310 3.651 3.960 0.002 0.000 0.295 361 G C 0.899 175.811 174.900 0.020 0.000 1.240 361 G CA 0.186 45.305 45.100 0.032 0.000 0.985 361 G HN 0.829 nan 8.290 nan 0.000 0.555 362 A N -1.038 121.801 122.820 0.032 0.000 2.239 362 A HA 0.315 4.636 4.320 0.002 0.000 0.209 362 A C 1.931 179.520 177.584 0.010 0.000 1.171 362 A CA 2.153 54.207 52.037 0.027 0.000 0.768 362 A CB -0.114 18.895 19.000 0.015 0.000 0.790 362 A HN 0.581 nan 8.150 nan 0.000 0.478 363 Q N 0.043 119.844 119.800 0.003 0.000 2.212 363 Q HA 0.467 4.808 4.340 0.002 0.000 0.213 363 Q C 0.396 176.387 176.000 -0.015 0.000 0.874 363 Q CA 0.427 56.224 55.803 -0.010 0.000 0.965 363 Q CB 0.073 28.805 28.738 -0.009 0.000 1.074 363 Q HN 0.553 nan 8.270 nan 0.000 0.473 364 A N 0.144 122.964 122.820 0.001 0.000 2.407 364 A HA 0.453 4.775 4.320 0.002 0.000 0.248 364 A C -0.029 177.573 177.584 0.031 0.000 1.082 364 A CA -0.144 51.882 52.037 -0.019 0.000 0.785 364 A CB 0.505 19.477 19.000 -0.047 0.000 1.020 364 A HN 0.174 nan 8.150 nan 0.000 0.489 365 T N 2.884 117.401 114.554 -0.061 0.000 2.821 365 T HA 0.324 4.675 4.350 0.002 0.000 0.307 365 T C -0.969 173.646 174.700 -0.141 0.000 1.034 365 T CA -0.007 62.044 62.100 -0.083 0.000 0.953 365 T CB -0.041 68.732 68.868 -0.158 0.000 0.968 365 T HN 0.518 nan 8.240 nan 0.000 0.462 366 W N 3.102 124.151 121.300 -0.418 0.000 2.368 366 W HA 0.318 4.980 4.660 0.002 0.000 0.316 366 W C 0.592 176.894 176.519 -0.361 0.000 1.375 366 W CA -0.629 56.437 57.345 -0.466 0.000 1.261 366 W CB -0.347 28.709 29.460 -0.673 0.000 1.298 366 W HN 0.374 nan 8.180 nan 0.000 0.539 367 T N 3.585 117.900 114.554 -0.399 0.000 2.767 367 T HA 0.166 4.518 4.350 0.002 0.000 0.284 367 T C -0.191 174.476 174.700 -0.054 0.000 0.973 367 T CA -0.694 61.168 62.100 -0.398 0.000 0.996 367 T CB 1.072 69.301 68.868 -1.065 0.000 0.927 367 T HN 0.312 nan 8.240 nan 0.000 0.456 368 E N 3.251 123.481 120.200 0.051 0.000 2.313 368 E HA 0.439 4.790 4.350 0.002 0.000 0.276 368 E C -0.905 175.638 176.600 -0.095 0.000 1.031 368 E CA -0.406 55.907 56.400 -0.145 0.000 0.857 368 E CB 0.531 30.138 29.700 -0.155 0.000 1.040 368 E HN 0.483 nan 8.360 nan 0.000 0.408 369 L N 5.390 126.522 121.223 -0.151 0.000 2.333 369 L HA 0.581 4.922 4.340 0.002 0.000 0.263 369 L C -2.170 174.663 176.870 -0.062 0.000 1.014 369 L CA -2.208 52.611 54.840 -0.036 0.000 0.820 369 L CB 2.034 44.117 42.059 0.040 0.000 1.352 369 L HN 0.552 nan 8.230 nan 0.000 0.421 370 P HA 0.315 nan 4.420 nan 0.000 0.279 370 P C -1.803 175.643 177.300 0.243 0.000 1.252 370 P CA -0.260 62.914 63.100 0.123 0.000 0.811 370 P CB 1.305 33.055 31.700 0.084 0.000 1.035 371 W N 1.829 123.099 121.300 -0.050 0.000 3.464 371 W HA 0.269 4.930 4.660 0.002 0.000 0.292 371 W C -2.868 173.635 176.519 -0.026 0.000 1.262 371 W CA -2.019 55.304 57.345 -0.037 0.000 1.202 371 W CB -0.225 29.214 29.460 -0.036 0.000 1.334 371 W HN 0.203 nan 8.180 nan 0.000 0.561 372 P HA 0.048 nan 4.420 nan 0.000 0.253 372 P C 0.069 176.959 177.300 -0.683 0.000 1.260 372 P CA 0.818 63.698 63.100 -0.366 0.000 0.800 372 P CB 0.299 31.841 31.700 -0.264 0.000 1.162 373 H N 0.226 118.632 119.070 -1.107 0.000 2.483 373 H HA 0.277 4.834 4.556 0.002 0.000 0.338 373 H C 0.609 175.268 175.328 -1.114 0.000 1.152 373 H CA -0.242 55.112 56.048 -1.156 0.000 1.264 373 H CB 2.045 30.932 29.762 -1.457 0.000 1.510 373 H HN 0.086 nan 8.280 nan 0.000 0.530 374 E N 0.435 120.319 120.200 -0.527 0.000 2.399 374 E HA 0.046 4.397 4.350 0.002 0.000 0.205 374 E C -0.078 176.410 176.600 -0.186 0.000 0.906 374 E CA 0.178 56.403 56.400 -0.293 0.000 0.998 374 E CB 0.941 30.528 29.700 -0.189 0.000 1.002 374 E HN 0.209 nan 8.360 nan 0.000 0.501 375 K N 0.668 120.893 120.400 -0.291 0.000 2.550 375 K HA 0.401 4.722 4.320 0.002 0.000 0.252 375 K C -2.004 174.351 176.600 -0.407 0.000 0.943 375 K CA -0.526 55.633 56.287 -0.213 0.000 0.806 375 K CB 2.252 34.660 32.500 -0.153 0.000 1.289 375 K HN -0.100 nan 8.250 nan 0.000 0.435 376 V N 3.472 123.365 119.914 -0.034 0.000 2.925 376 V HA 0.370 4.492 4.120 0.002 0.000 0.311 376 V C -0.745 175.507 176.094 0.265 0.000 1.104 376 V CA -0.502 61.861 62.300 0.105 0.000 0.954 376 V CB 2.279 34.210 31.823 0.181 0.000 1.022 376 V HN 0.943 nan 8.190 nan 0.000 0.427 377 D N 2.627 123.218 120.400 0.319 0.000 2.355 377 D HA 0.346 4.988 4.640 0.002 0.000 0.206 377 D C 0.535 176.962 176.300 0.212 0.000 1.010 377 D CA 1.273 55.423 54.000 0.250 0.000 0.875 377 D CB 1.071 41.999 40.800 0.213 0.000 0.966 377 D HN 0.752 nan 8.370 nan 0.000 0.512 378 G N -0.756 108.179 108.800 0.226 0.000 2.506 378 G HA2 0.633 4.594 3.960 0.002 0.000 0.292 378 G HA3 0.633 4.594 3.960 0.002 0.000 0.292 378 G C -1.852 173.191 174.900 0.238 0.000 1.425 378 G CA -0.138 45.094 45.100 0.221 0.000 0.788 378 G HN 0.175 nan 8.290 nan 0.000 0.490 379 A N -0.812 122.161 122.820 0.254 0.000 2.594 379 A HA 0.886 5.207 4.320 0.002 0.000 0.295 379 A C -1.922 175.815 177.584 0.256 0.000 1.071 379 A CA -0.563 51.625 52.037 0.252 0.000 0.685 379 A CB 2.092 21.302 19.000 0.351 0.000 1.285 379 A HN 2.101 nan 8.150 nan 0.000 0.405 380 L N 1.018 122.348 121.223 0.178 0.000 2.455 380 L HA 0.799 5.141 4.340 0.002 0.000 0.264 380 L C -1.355 175.579 176.870 0.106 0.000 0.968 380 L CA -0.204 54.759 54.840 0.205 0.000 0.827 380 L CB 1.769 43.966 42.059 0.230 0.000 1.317 380 L HN 1.111 nan 8.230 nan 0.000 0.407 381 c N 7.742 126.422 118.600 0.133 0.000 2.383 381 c HA 0.899 5.470 4.570 0.002 0.000 0.330 381 c C -0.501 173.683 174.090 0.157 0.000 1.168 381 c CA -0.494 55.870 56.329 0.059 0.000 1.374 381 c CB 0.166 42.706 42.510 0.050 0.000 2.014 381 c HN 0.979 nan 8.230 nan 0.000 0.439 382 M N 3.218 122.910 119.600 0.154 0.000 2.644 382 M HA 0.564 5.045 4.480 0.002 0.000 0.273 382 M C -0.273 176.105 176.300 0.130 0.000 1.253 382 M CA -0.483 54.910 55.300 0.154 0.000 0.852 382 M CB 1.608 34.311 32.600 0.172 0.000 1.708 382 M HN 0.364 nan 8.290 nan 0.000 0.471 383 E N 1.005 121.270 120.200 0.109 0.000 2.076 383 E HA -0.010 4.341 4.350 0.002 0.000 0.190 383 E C -0.074 176.581 176.600 0.091 0.000 0.979 383 E CA 1.052 57.503 56.400 0.085 0.000 0.807 383 E CB 0.164 29.906 29.700 0.071 0.000 0.761 383 E HN 0.627 nan 8.360 nan 0.000 0.454 384 K N 1.963 122.422 120.400 0.098 0.000 2.168 384 K HA 0.224 4.546 4.320 0.002 0.000 0.258 384 K C -2.417 174.258 176.600 0.126 0.000 1.010 384 K CA -1.670 54.671 56.287 0.089 0.000 0.929 384 K CB 0.137 32.679 32.500 0.069 0.000 0.998 384 K HN -0.218 nan 8.250 nan 0.000 0.479 385 P HA -0.010 nan 4.420 nan 0.000 0.272 385 P C -1.038 176.305 177.300 0.072 0.000 1.240 385 P CA -0.467 62.733 63.100 0.167 0.000 0.791 385 P CB 0.507 32.276 31.700 0.114 0.000 0.978 386 L N 1.056 122.238 121.223 -0.068 0.000 2.319 386 L HA 0.621 4.962 4.340 0.002 0.000 0.281 386 L C 0.466 177.211 176.870 -0.208 0.000 1.005 386 L CA 0.684 55.330 54.840 -0.324 0.000 0.828 386 L CB 0.337 41.800 42.059 -0.994 0.000 1.227 386 L HN 0.905 nan 8.230 nan 0.000 0.415 387 G N 5.415 114.163 108.800 -0.088 0.000 2.632 387 G HA2 -0.205 3.756 3.960 0.002 0.000 0.224 387 G HA3 -0.205 3.756 3.960 0.002 0.000 0.224 387 G C -1.879 173.022 174.900 0.002 0.000 1.341 387 G CA -0.173 44.908 45.100 -0.033 0.000 0.880 387 G HN 0.581 nan 8.290 nan 0.000 0.566 388 P HA -0.022 nan 4.420 nan 0.000 0.217 388 P C 0.482 177.799 177.300 0.028 0.000 1.150 388 P CA 1.323 64.434 63.100 0.019 0.000 0.832 388 P CB -0.050 31.655 31.700 0.009 0.000 0.787 389 N N -0.048 118.674 118.700 0.036 0.000 2.443 389 N HA 0.314 5.055 4.740 0.002 0.000 0.293 389 N C -0.318 175.256 175.510 0.106 0.000 1.159 389 N CA -0.270 52.811 53.050 0.052 0.000 0.904 389 N CB 1.684 40.189 38.487 0.029 0.000 1.214 389 N HN 0.072 nan 8.380 nan 0.000 0.513 390 S N -1.717 114.032 115.700 0.082 0.000 2.557 390 S HA 0.266 4.737 4.470 0.002 0.000 0.291 390 S C 0.795 175.395 174.600 0.000 0.000 1.116 390 S CA -0.904 57.353 58.200 0.096 0.000 0.992 390 S CB 0.362 63.614 63.200 0.086 0.000 1.028 390 S HN 0.753 nan 8.310 nan 0.000 0.484 391 c N 1.255 119.810 118.600 -0.074 0.000 2.576 391 c HA 0.482 5.054 4.570 0.002 0.000 0.267 391 c C 0.969 174.988 174.090 -0.118 0.000 1.364 391 c CA -0.097 56.169 56.329 -0.105 0.000 1.723 391 c CB -2.382 40.036 42.510 -0.153 0.000 1.778 391 c HN 0.870 nan 8.230 nan 0.000 0.572 392 S N -0.096 115.538 115.700 -0.111 0.000 2.536 392 S HA 0.633 5.104 4.470 0.002 0.000 0.298 392 S C 0.447 175.002 174.600 -0.075 0.000 1.083 392 S CA 0.415 58.542 58.200 -0.122 0.000 0.995 392 S CB 1.796 64.903 63.200 -0.155 0.000 1.058 392 S HN 0.572 nan 8.310 nan 0.000 0.488 393 T N -0.923 113.588 114.554 -0.071 0.000 2.980 393 T HA 0.153 4.505 4.350 0.002 0.000 0.239 393 T C 0.861 175.545 174.700 -0.027 0.000 1.011 393 T CA 0.584 62.661 62.100 -0.039 0.000 1.171 393 T CB -0.783 68.065 68.868 -0.033 0.000 0.873 393 T HN 0.782 nan 8.240 nan 0.000 0.431 394 S N 1.167 116.849 115.700 -0.030 0.000 2.257 394 S HA 0.735 5.206 4.470 0.002 0.000 0.191 394 S C 0.188 174.785 174.600 -0.005 0.000 1.386 394 S CA -0.523 57.672 58.200 -0.009 0.000 1.233 394 S CB 0.528 63.728 63.200 0.001 0.000 1.138 394 S HN 1.016 nan 8.310 nan 0.000 0.483 395 G N 1.730 110.523 108.800 -0.012 0.000 2.338 395 G HA2 0.491 4.452 3.960 0.002 0.000 0.295 395 G HA3 0.491 4.452 3.960 0.002 0.000 0.295 395 G C -3.579 171.315 174.900 -0.010 0.000 1.461 395 G CA -0.921 44.178 45.100 -0.001 0.000 0.817 395 G HN 0.141 nan 8.290 nan 0.000 0.556 396 P HA 0.198 nan 4.420 nan 0.000 0.275 396 P C -0.344 176.927 177.300 -0.050 0.000 1.228 396 P CA -0.232 62.872 63.100 0.007 0.000 0.786 396 P CB 1.010 32.733 31.700 0.039 0.000 0.927 397 N N 0.961 119.621 118.700 -0.067 0.000 2.513 397 N HA 0.368 5.110 4.740 0.002 0.000 0.274 397 N C -0.538 174.799 175.510 -0.289 0.000 1.189 397 N CA -0.472 52.433 53.050 -0.242 0.000 0.975 397 N CB 0.291 38.603 38.487 -0.290 0.000 1.157 397 N HN 0.330 nan 8.380 nan 0.000 0.465 398 L N 2.606 123.570 121.223 -0.432 0.000 2.415 398 L HA 0.438 4.780 4.340 0.002 0.000 0.268 398 L C -1.894 174.779 176.870 -0.328 0.000 0.984 398 L CA -0.630 53.996 54.840 -0.356 0.000 0.853 398 L CB 0.191 42.058 42.059 -0.319 0.000 1.215 398 L HN 0.478 nan 8.230 nan 0.000 0.419 399 Y N 4.899 125.175 120.300 -0.040 0.000 2.420 399 Y HA 0.757 5.308 4.550 0.002 0.000 0.334 399 Y C -0.319 175.622 175.900 0.069 0.000 1.094 399 Y CA -0.749 57.388 58.100 0.062 0.000 1.126 399 Y CB 1.792 40.283 38.460 0.052 0.000 1.217 399 Y HN 0.420 nan 8.280 nan 0.000 0.462 400 L N 4.443 125.880 121.223 0.356 0.000 2.431 400 L HA 0.611 4.952 4.340 0.002 0.000 0.266 400 L C -0.900 176.206 176.870 0.392 0.000 0.978 400 L CA -0.860 54.159 54.840 0.298 0.000 0.822 400 L CB 2.181 44.357 42.059 0.195 0.000 1.310 400 L HN 0.602 nan 8.230 nan 0.000 0.409 401 I N -1.244 119.518 120.570 0.319 0.000 2.846 401 I HA 0.598 4.770 4.170 0.002 0.000 0.307 401 I C -0.963 175.382 176.117 0.380 0.000 1.053 401 I CA -0.551 60.923 61.300 0.291 0.000 1.050 401 I CB 2.441 40.540 38.000 0.164 0.000 1.239 401 I HN 0.640 nan 8.210 nan 0.000 0.439 402 H N 2.656 121.861 119.070 0.224 0.000 3.287 402 H HA 0.341 4.898 4.556 0.002 0.000 0.330 402 H C 0.284 175.687 175.328 0.126 0.000 1.064 402 H CA 0.398 56.569 56.048 0.204 0.000 1.544 402 H CB 1.412 31.352 29.762 0.297 0.000 1.918 402 H HN 1.154 nan 8.280 nan 0.000 0.477 403 G N 5.910 114.617 108.800 -0.155 0.000 2.602 403 G HA2 -0.319 3.642 3.960 0.002 0.000 0.310 403 G HA3 -0.319 3.642 3.960 0.002 0.000 0.310 403 G C -1.522 173.318 174.900 -0.100 0.000 1.183 403 G CA 0.353 45.341 45.100 -0.187 0.000 0.979 403 G HN 0.558 nan 8.290 nan 0.000 0.545 404 P HA 0.171 nan 4.420 nan 0.000 0.261 404 P C 0.134 177.369 177.300 -0.108 0.000 1.268 404 P CA 0.365 63.407 63.100 -0.096 0.000 0.833 404 P CB 0.017 31.666 31.700 -0.086 0.000 1.231 405 N N 0.366 119.006 118.700 -0.101 0.000 2.456 405 N HA 0.467 5.209 4.740 0.002 0.000 0.296 405 N C -1.036 174.296 175.510 -0.297 0.000 1.102 405 N CA -0.675 52.234 53.050 -0.235 0.000 0.924 405 N CB 1.200 39.509 38.487 -0.296 0.000 1.186 405 N HN -0.086 nan 8.380 nan 0.000 0.492 406 L N 2.194 123.165 121.223 -0.420 0.000 2.381 406 L HA 0.522 4.863 4.340 0.002 0.000 0.274 406 L C -1.841 174.807 176.870 -0.371 0.000 0.988 406 L CA -0.541 54.156 54.840 -0.238 0.000 0.824 406 L CB 0.599 42.598 42.059 -0.101 0.000 1.263 406 L HN 0.491 nan 8.230 nan 0.000 0.410 407 Y N 3.459 123.870 120.300 0.185 0.000 2.509 407 Y HA 0.686 5.237 4.550 0.002 0.000 0.341 407 Y C -0.092 175.858 175.900 0.084 0.000 1.038 407 Y CA -0.468 57.708 58.100 0.126 0.000 1.089 407 Y CB 2.030 40.651 38.460 0.268 0.000 1.241 407 Y HN 0.702 nan 8.280 nan 0.000 0.468 408 c N 2.875 121.463 118.600 -0.020 0.000 2.547 408 c HA 0.729 5.300 4.570 0.002 0.000 0.313 408 c C -1.532 172.276 174.090 -0.470 0.000 1.191 408 c CA -0.939 55.262 56.329 -0.214 0.000 1.474 408 c CB -0.377 42.003 42.510 -0.216 0.000 2.081 408 c HN 0.764 nan 8.230 nan 0.000 0.476 409 Y N 4.294 124.497 120.300 -0.161 0.000 2.462 409 Y HA 0.507 5.058 4.550 0.002 0.000 0.346 409 Y C 1.480 177.272 175.900 -0.180 0.000 0.976 409 Y CA -0.891 57.146 58.100 -0.106 0.000 1.044 409 Y CB 1.319 39.754 38.460 -0.043 0.000 1.230 409 Y HN 0.557 nan 8.280 nan 0.000 0.455 410 R N 0.840 121.320 120.500 -0.034 0.000 2.092 410 R HA -0.044 4.297 4.340 0.002 0.000 0.231 410 R C -0.424 175.733 176.300 -0.239 0.000 1.119 410 R CA 1.245 57.199 56.100 -0.244 0.000 0.970 410 R CB -0.437 29.593 30.300 -0.449 0.000 0.864 410 R HN 0.872 nan 8.270 nan 0.000 0.440 411 H N -4.473 114.602 119.070 0.008 0.000 2.935 411 H HA 0.047 4.604 4.556 0.002 0.000 0.297 411 H C 0.835 176.140 175.328 -0.038 0.000 1.423 411 H CA -0.692 55.338 56.048 -0.030 0.000 1.161 411 H CB 0.154 29.903 29.762 -0.023 0.000 1.841 411 H HN -0.195 nan 8.280 nan 0.000 0.506 412 V N -1.979 117.958 119.914 0.038 0.000 2.439 412 V HA -0.272 3.849 4.120 0.002 0.000 0.253 412 V C 1.319 177.373 176.094 -0.066 0.000 1.074 412 V CA 2.413 64.673 62.300 -0.067 0.000 1.076 412 V CB -0.468 31.276 31.823 -0.131 0.000 0.664 412 V HN 0.732 nan 8.190 nan 0.000 0.461 413 D N 0.123 120.417 120.400 -0.177 0.000 2.183 413 D HA -0.106 4.535 4.640 0.002 0.000 0.203 413 D C 2.144 178.444 176.300 -0.000 0.000 0.969 413 D CA 1.405 55.294 54.000 -0.185 0.000 0.842 413 D CB -0.093 40.456 40.800 -0.419 0.000 0.957 413 D HN 0.514 nan 8.370 nan 0.000 0.484 414 K N 0.404 120.934 120.400 0.216 0.000 2.366 414 K HA -0.054 4.268 4.320 0.002 0.000 0.198 414 K C 1.998 178.768 176.600 0.283 0.000 1.044 414 K CA -0.042 56.421 56.287 0.294 0.000 0.973 414 K CB 0.117 32.842 32.500 0.375 0.000 0.767 414 K HN 0.037 nan 8.250 nan 0.000 0.475 415 L N 1.416 122.691 121.223 0.088 0.000 2.044 415 L HA -0.120 4.221 4.340 0.002 0.000 0.205 415 L C 1.471 178.325 176.870 -0.025 0.000 1.075 415 L CA 1.721 56.397 54.840 -0.274 0.000 0.747 415 L CB -0.400 41.437 42.059 -0.371 0.000 0.903 415 L HN 0.087 nan 8.230 nan 0.000 0.435 416 N N 0.348 119.062 118.700 0.022 0.000 2.142 416 N HA -0.079 4.662 4.740 0.002 0.000 0.186 416 N C 1.734 177.284 175.510 0.067 0.000 1.023 416 N CA 1.497 54.582 53.050 0.058 0.000 0.852 416 N CB -0.508 37.997 38.487 0.031 0.000 0.998 416 N HN 0.501 nan 8.380 nan 0.000 0.424 417 A N 0.444 123.304 122.820 0.067 0.000 2.168 417 A HA 0.329 4.651 4.320 0.002 0.000 0.215 417 A C 1.019 178.648 177.584 0.075 0.000 1.152 417 A CA 0.333 52.408 52.037 0.065 0.000 0.716 417 A CB -0.425 18.612 19.000 0.063 0.000 0.794 417 A HN 0.272 nan 8.150 nan 0.000 0.465 418 A N 0.289 123.174 122.820 0.107 0.000 2.492 418 A HA 0.348 4.669 4.320 0.002 0.000 0.254 418 A C 1.041 178.649 177.584 0.039 0.000 1.091 418 A CA 0.055 52.152 52.037 0.101 0.000 0.768 418 A CB 0.178 19.299 19.000 0.202 0.000 1.028 418 A HN 0.497 nan 8.150 nan 0.000 0.498 419 K N 1.666 122.075 120.400 0.016 0.000 2.067 419 K HA 0.002 4.323 4.320 0.002 0.000 0.203 419 K C 0.251 176.823 176.600 -0.047 0.000 1.048 419 K CA 0.857 57.136 56.287 -0.013 0.000 0.954 419 K CB -0.025 32.470 32.500 -0.009 0.000 0.737 419 K HN 0.722 nan 8.250 nan 0.000 0.444 420 N N -0.113 118.558 118.700 -0.048 0.000 2.545 420 N HA 0.338 5.079 4.740 0.002 0.000 0.289 420 N C -0.828 174.616 175.510 -0.109 0.000 1.279 420 N CA -0.632 52.366 53.050 -0.087 0.000 0.824 420 N CB 1.091 39.541 38.487 -0.062 0.000 1.395 420 N HN -0.119 nan 8.380 nan 0.000 0.526 421 L N 1.541 122.661 121.223 -0.172 0.000 2.371 421 L HA 0.407 4.748 4.340 0.002 0.000 0.272 421 L C -1.768 175.056 176.870 -0.077 0.000 1.124 421 L CA -1.367 53.342 54.840 -0.219 0.000 0.816 421 L CB 0.259 42.104 42.059 -0.358 0.000 1.129 421 L HN 0.268 nan 8.230 nan 0.000 0.448 422 P HA 0.087 nan 4.420 nan 0.000 0.272 422 P C -0.859 176.476 177.300 0.060 0.000 1.240 422 P CA -0.611 62.463 63.100 -0.044 0.000 0.791 422 P CB 0.432 32.029 31.700 -0.170 0.000 0.978 423 Q N 2.378 122.187 119.800 0.014 0.000 2.271 423 Q HA 0.151 4.492 4.340 0.002 0.000 0.273 423 Q C -1.999 174.003 176.000 0.002 0.000 1.051 423 Q CA -1.224 54.589 55.803 0.017 0.000 0.901 423 Q CB -0.308 28.422 28.738 -0.013 0.000 1.174 423 Q HN 0.262 nan 8.270 nan 0.000 0.385 424 P HA 0.121 nan 4.420 nan 0.000 0.276 424 P C -0.957 176.246 177.300 -0.162 0.000 1.252 424 P CA -0.396 62.587 63.100 -0.195 0.000 0.802 424 P CB 1.057 32.552 31.700 -0.342 0.000 1.035 425 Q N 0.546 120.229 119.800 -0.196 0.000 2.359 425 Q HA 0.398 4.739 4.340 0.002 0.000 0.275 425 Q C 0.192 176.094 176.000 -0.163 0.000 1.082 425 Q CA -0.851 54.867 55.803 -0.140 0.000 0.849 425 Q CB 1.362 30.042 28.738 -0.097 0.000 1.377 425 Q HN 0.378 nan 8.270 nan 0.000 0.452 426 R N 0.635 121.051 120.500 -0.140 0.000 2.389 426 R HA 0.169 4.511 4.340 0.002 0.000 0.295 426 R C 0.829 177.039 176.300 -0.151 0.000 1.075 426 R CA -0.133 55.883 56.100 -0.141 0.000 1.005 426 R CB 0.426 30.648 30.300 -0.130 0.000 0.987 426 R HN 0.359 nan 8.270 nan 0.000 0.452 427 V N 2.066 121.887 119.914 -0.155 0.000 2.871 427 V HA -0.192 3.929 4.120 0.002 0.000 0.256 427 V C 2.231 178.194 176.094 -0.218 0.000 1.082 427 V CA 2.114 64.315 62.300 -0.166 0.000 1.105 427 V CB -0.282 31.456 31.823 -0.143 0.000 0.713 427 V HN 0.840 nan 8.190 nan 0.000 0.473 428 S N 0.461 116.031 115.700 -0.216 0.000 2.402 428 S HA -0.235 4.236 4.470 0.002 0.000 0.229 428 S C 2.015 176.448 174.600 -0.279 0.000 1.021 428 S CA 1.228 59.265 58.200 -0.271 0.000 0.974 428 S CB -0.390 62.685 63.200 -0.210 0.000 0.800 428 S HN 0.487 nan 8.310 nan 0.000 0.484 429 R N 1.650 122.029 120.500 -0.201 0.000 2.083 429 R HA -0.039 4.302 4.340 0.002 0.000 0.237 429 R C 2.151 178.344 176.300 -0.178 0.000 1.137 429 R CA 1.724 57.725 56.100 -0.164 0.000 0.951 429 R CB -0.911 29.307 30.300 -0.137 0.000 0.851 429 R HN 0.631 nan 8.270 nan 0.000 0.434 430 L N -1.186 119.929 121.223 -0.181 0.000 2.622 430 L HA 0.118 4.459 4.340 0.002 0.000 0.233 430 L C 1.090 177.812 176.870 -0.246 0.000 1.156 430 L CA 1.403 56.161 54.840 -0.136 0.000 0.866 430 L CB -0.144 41.844 42.059 -0.118 0.000 0.980 430 L HN 0.092 nan 8.230 nan 0.000 0.448 431 L N 0.749 121.644 121.223 -0.546 0.000 2.769 431 L HA 0.473 4.814 4.340 0.002 0.000 0.240 431 L C 0.918 176.827 176.870 -1.602 0.000 1.163 431 L CA 0.095 54.266 54.840 -1.115 0.000 0.962 431 L CB -0.180 41.317 42.059 -0.937 0.000 1.258 431 L HN 0.521 nan 8.230 nan 0.000 0.513 432 G N -0.455 107.800 108.800 -0.909 0.000 2.462 432 G HA2 -0.229 3.732 3.960 0.002 0.000 0.283 432 G HA3 -0.229 3.732 3.960 0.002 0.000 0.283 432 G C 0.117 174.746 174.900 -0.451 0.000 1.043 432 G CA 0.158 44.907 45.100 -0.585 0.000 1.300 432 G HN 0.371 nan 8.290 nan 0.000 0.518 433 c N -0.683 117.752 118.600 -0.275 0.000 2.857 433 c HA 0.620 5.191 4.570 0.002 0.000 0.328 433 c C 1.432 175.465 174.090 -0.096 0.000 1.957 433 c CA 1.167 57.368 56.329 -0.214 0.000 2.134 433 c CB 0.828 43.194 42.510 -0.240 0.000 1.814 433 c HN 0.993 nan 8.230 nan 0.000 0.703 434 T N 0.815 115.347 114.554 -0.036 0.000 3.226 434 T HA 0.594 4.946 4.350 0.002 0.000 0.378 434 T C -1.102 173.653 174.700 0.091 0.000 1.380 434 T CA 0.102 62.202 62.100 0.001 0.000 1.396 434 T CB -0.400 68.465 68.868 -0.005 0.000 1.044 434 T HN 0.615 nan 8.240 nan 0.000 0.586 435 H N 0.000 119.042 119.070 -0.047 0.000 2.539 435 H HA 0.000 4.557 4.556 0.002 0.000 0.296 435 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 435 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 435 H HN 0.000 nan 8.280 nan 0.000 0.496