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_A 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 0.000 175.973 176.117 -0.240 0.000 1.063 24 I CA 0.000 61.223 61.300 -0.128 0.000 1.566 24 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 25 E N 1.601 121.629 120.200 -0.286 0.000 2.068 25 E HA -0.314 4.053 4.350 0.029 0.000 0.207 25 E C 1.607 177.551 176.600 -1.093 0.000 1.032 25 E CA 2.328 58.391 56.400 -0.561 0.000 0.839 25 E CB -0.334 29.041 29.700 -0.541 0.000 0.758 25 E HN 0.706 nan 8.360 nan 0.000 0.457 26 Q N 0.169 119.218 119.800 -1.251 0.000 2.364 26 Q HA -0.139 4.218 4.340 0.029 0.000 0.209 26 Q C 1.875 177.398 176.000 -0.795 0.000 0.977 26 Q CA 1.238 56.132 55.803 -1.514 0.000 0.885 26 Q CB -0.378 27.765 28.738 -0.992 0.000 0.941 26 Q HN 0.328 nan 8.270 nan 0.000 0.464 27 c N 1.162 119.468 118.600 -0.490 0.000 2.697 27 c HA 0.292 4.879 4.570 0.029 0.000 0.267 27 c C 1.445 175.417 174.090 -0.198 0.000 1.278 27 c CA -0.361 55.809 56.329 -0.266 0.000 1.708 27 c CB -0.727 41.673 42.510 -0.182 0.000 1.860 27 c HN 0.461 nan 8.230 nan 0.000 0.589 28 S N 0.781 116.332 115.700 -0.248 0.000 2.617 28 S HA 0.230 4.717 4.470 0.029 0.000 0.269 28 S C -0.517 174.059 174.600 -0.041 0.000 1.292 28 S CA -0.207 57.918 58.200 -0.126 0.000 1.010 28 S CB 0.438 63.567 63.200 -0.118 0.000 0.944 28 S HN 0.449 nan 8.310 nan 0.000 0.536 29 D N 0.815 121.210 120.400 -0.007 0.000 2.362 29 D HA 0.474 5.131 4.640 0.029 0.000 0.242 29 D C 1.284 177.617 176.300 0.056 0.000 1.132 29 D CA 1.243 55.257 54.000 0.023 0.000 0.907 29 D CB 0.242 41.049 40.800 0.012 0.000 1.195 29 D HN 0.817 nan 8.370 nan 0.000 0.429 30 G N 0.533 109.367 108.800 0.056 0.000 2.196 30 G HA2 -0.285 3.692 3.960 0.029 0.000 0.268 30 G HA3 -0.285 3.692 3.960 0.029 0.000 0.268 30 G C 0.121 175.057 174.900 0.061 0.000 0.975 30 G CA 0.074 45.202 45.100 0.047 0.000 0.648 30 G HN 0.554 nan 8.290 nan 0.000 0.538 31 W N 0.879 122.092 121.300 -0.145 0.000 2.126 31 W HA 0.605 5.282 4.660 0.028 0.000 0.346 31 W C 0.260 176.609 176.519 -0.283 0.000 1.279 31 W CA 0.523 57.721 57.345 -0.246 0.000 1.259 31 W CB 1.349 30.606 29.460 -0.339 0.000 1.133 31 W HN 0.629 nan 8.180 nan 0.000 0.592 32 S N 3.425 118.492 115.700 -1.054 0.000 2.542 32 S HA 0.544 5.031 4.470 0.029 0.000 0.276 32 S C -1.628 172.402 174.600 -0.950 0.000 1.148 32 S CA -0.634 57.144 58.200 -0.704 0.000 0.886 32 S CB 0.460 63.461 63.200 -0.332 0.000 1.109 32 S HN 0.253 nan 8.310 nan 0.000 0.458 33 F N 2.433 122.224 119.950 -0.266 0.000 2.397 33 F HA 0.458 5.002 4.527 0.028 0.000 0.331 33 F C 1.447 177.186 175.800 -0.101 0.000 1.090 33 F CA -0.740 57.157 58.000 -0.172 0.000 1.065 33 F CB 1.176 40.160 39.000 -0.026 0.000 1.184 33 F HN 0.612 nan 8.300 nan 0.000 0.499 34 D N 1.008 121.516 120.400 0.180 0.000 2.144 34 D HA 0.187 4.844 4.640 0.029 0.000 0.207 34 D C 0.322 176.683 176.300 0.102 0.000 0.970 34 D CA 1.091 55.156 54.000 0.109 0.000 0.853 34 D CB 0.127 40.997 40.800 0.116 0.000 1.007 34 D HN 0.425 nan 8.370 nan 0.000 0.469 35 A N -0.321 122.585 122.820 0.143 0.000 2.539 35 A HA 0.631 4.968 4.320 0.029 0.000 0.296 35 A C -0.786 176.825 177.584 0.046 0.000 1.073 35 A CA -0.561 51.514 52.037 0.062 0.000 0.700 35 A CB 1.724 20.716 19.000 -0.014 0.000 1.296 35 A HN 0.054 nan 8.150 nan 0.000 0.405 36 T N -1.308 113.162 114.554 -0.140 0.000 2.893 36 T HA 0.842 5.210 4.350 0.029 0.000 0.293 36 T C -0.399 174.144 174.700 -0.262 0.000 1.027 36 T CA -0.327 61.532 62.100 -0.401 0.000 0.988 36 T CB 1.778 70.155 68.868 -0.819 0.000 1.043 36 T HN 1.533 nan 8.240 nan 0.000 0.461 37 T N 1.072 115.455 114.554 -0.285 0.000 2.677 37 T HA 0.583 4.951 4.350 0.029 0.000 0.305 37 T C -1.986 172.619 174.700 -0.158 0.000 1.569 37 T CA -0.770 61.245 62.100 -0.141 0.000 0.984 37 T CB 1.092 69.938 68.868 -0.036 0.000 1.629 37 T HN 0.701 nan 8.240 nan 0.000 0.494 38 L N 2.945 124.134 121.223 -0.056 0.000 2.329 38 L HA 0.545 4.902 4.340 0.029 0.000 0.279 38 L C -0.150 176.727 176.870 0.011 0.000 1.014 38 L CA -0.908 53.919 54.840 -0.021 0.000 0.814 38 L CB 1.772 43.861 42.059 0.050 0.000 1.257 38 L HN 0.814 nan 8.230 nan 0.000 0.424 39 D N 0.042 120.469 120.400 0.044 0.000 2.511 39 D HA 0.025 4.682 4.640 0.029 0.000 0.276 39 D C 0.632 176.923 176.300 -0.015 0.000 1.220 39 D CA -0.477 53.582 54.000 0.098 0.000 1.077 39 D CB 0.367 41.297 40.800 0.216 0.000 1.126 39 D HN 0.619 nan 8.370 nan 0.000 0.583 40 D N -1.157 119.239 120.400 -0.008 0.000 2.350 40 D HA -0.171 4.486 4.640 0.029 0.000 0.216 40 D C 0.257 176.547 176.300 -0.017 0.000 0.968 40 D CA 0.623 54.551 54.000 -0.120 0.000 0.894 40 D CB -0.622 40.184 40.800 0.010 0.000 0.909 40 D HN 0.465 nan 8.370 nan 0.000 0.520 41 N N -0.435 118.283 118.700 0.031 0.000 2.236 41 N HA 0.249 5.006 4.740 0.029 0.000 0.196 41 N C 1.167 176.730 175.510 0.088 0.000 1.114 41 N CA 0.327 53.420 53.050 0.071 0.000 0.859 41 N CB 1.023 39.537 38.487 0.045 0.000 0.982 41 N HN 0.299 nan 8.380 nan 0.000 0.493 42 G N 0.639 109.484 108.800 0.076 0.000 2.199 42 G HA2 -0.304 3.673 3.960 0.029 0.000 0.254 42 G HA3 -0.304 3.673 3.960 0.029 0.000 0.254 42 G C 0.250 175.208 174.900 0.097 0.000 0.982 42 G CA 0.429 45.597 45.100 0.113 0.000 0.632 42 G HN 0.354 nan 8.290 nan 0.000 0.529 43 T N 0.236 114.826 114.554 0.059 0.000 2.870 43 T HA 0.525 4.893 4.350 0.029 0.000 0.300 43 T C 0.518 175.214 174.700 -0.007 0.000 0.989 43 T CA 0.051 62.171 62.100 0.033 0.000 1.139 43 T CB 1.777 70.657 68.868 0.019 0.000 0.920 43 T HN 0.395 nan 8.240 nan 0.000 0.537 44 M N 4.250 123.823 119.600 -0.044 0.000 2.105 44 M HA 0.350 4.847 4.480 0.029 0.000 0.350 44 M C -1.243 174.910 176.300 -0.245 0.000 1.308 44 M CA -0.597 54.594 55.300 -0.181 0.000 1.108 44 M CB -0.046 32.423 32.600 -0.218 0.000 1.622 44 M HN 0.561 nan 8.290 nan 0.000 0.468 45 L N 5.643 126.645 121.223 -0.368 0.000 2.282 45 L HA 0.506 4.864 4.340 0.029 0.000 0.288 45 L C -1.266 175.170 176.870 -0.724 0.000 1.033 45 L CA -0.503 54.070 54.840 -0.446 0.000 0.807 45 L CB 0.851 42.636 42.059 -0.457 0.000 1.209 45 L HN 0.572 nan 8.230 nan 0.000 0.423 46 F N 2.717 122.356 119.950 -0.518 0.000 2.361 46 F HA 0.476 5.020 4.527 0.028 0.000 0.364 46 F C -0.066 175.522 175.800 -0.353 0.000 1.117 46 F CA -0.341 57.255 58.000 -0.673 0.000 1.071 46 F CB 0.855 39.090 39.000 -1.274 0.000 1.188 46 F HN 0.199 nan 8.300 nan 0.000 0.464 47 F N 2.744 122.746 119.950 0.087 0.000 2.379 47 F HA 0.599 5.143 4.527 0.029 0.000 0.332 47 F C 0.085 176.137 175.800 0.421 0.000 1.096 47 F CA -0.676 57.474 58.000 0.251 0.000 1.105 47 F CB 1.433 40.468 39.000 0.058 0.000 1.189 47 F HN 0.186 nan 8.300 nan 0.000 0.515 48 K N 2.726 123.542 120.400 0.694 0.000 2.587 48 K HA 0.251 4.588 4.320 0.029 0.000 0.256 48 K C -0.553 176.360 176.600 0.521 0.000 0.974 48 K CA -0.439 56.149 56.287 0.502 0.000 0.855 48 K CB 0.751 33.532 32.500 0.468 0.000 1.292 48 K HN 0.634 nan 8.250 nan 0.000 0.444 49 D N 2.347 122.933 120.400 0.311 0.000 3.574 49 D HA -0.261 4.397 4.640 0.029 0.000 0.153 49 D C -0.083 176.365 176.300 0.246 0.000 0.965 49 D CA 1.888 56.049 54.000 0.269 0.000 1.047 49 D CB -0.134 40.857 40.800 0.318 0.000 0.492 49 D HN 0.720 nan 8.370 nan 0.000 0.492 50 E N 0.109 120.394 120.200 0.142 0.000 2.419 50 E HA 0.287 4.654 4.350 0.029 0.000 0.190 50 E C -0.191 176.207 176.600 -0.337 0.000 1.040 50 E CA 0.082 56.396 56.400 -0.143 0.000 0.900 50 E CB 0.008 29.506 29.700 -0.337 0.000 1.054 50 E HN 0.169 nan 8.360 nan 0.000 0.462 51 F N -0.941 119.137 119.950 0.213 0.000 2.639 51 F HA 0.645 5.190 4.527 0.029 0.000 0.339 51 F C -0.220 175.698 175.800 0.197 0.000 1.071 51 F CA -1.530 56.535 58.000 0.109 0.000 0.994 51 F CB 1.403 40.367 39.000 -0.059 0.000 1.341 51 F HN -0.298 nan 8.300 nan 0.000 0.498 52 V N 1.318 121.339 119.914 0.178 0.000 2.817 52 V HA 0.374 4.512 4.120 0.029 0.000 0.303 52 V C -1.901 174.202 176.094 0.014 0.000 1.151 52 V CA -0.722 61.654 62.300 0.126 0.000 0.929 52 V CB 1.788 33.504 31.823 -0.178 0.000 1.030 52 V HN 0.705 nan 8.190 nan 0.000 0.427 53 W N 5.447 126.770 121.300 0.038 0.000 2.361 53 W HA 0.533 5.211 4.660 0.029 0.000 0.309 53 W C -0.106 176.424 176.519 0.019 0.000 1.122 53 W CA -0.759 56.623 57.345 0.060 0.000 1.208 53 W CB 2.031 31.552 29.460 0.103 0.000 1.246 53 W HN 0.477 nan 8.180 nan 0.000 0.490 54 K N 2.481 122.974 120.400 0.156 0.000 2.138 54 K HA 0.364 4.701 4.320 0.029 0.000 0.263 54 K C 0.316 176.994 176.600 0.130 0.000 0.965 54 K CA -0.241 56.103 56.287 0.094 0.000 0.868 54 K CB 1.874 34.382 32.500 0.013 0.000 1.083 54 K HN 0.604 nan 8.250 nan 0.000 0.443 55 S N 0.630 116.400 115.700 0.117 0.000 3.678 55 S HA -0.269 4.218 4.470 0.029 0.000 0.657 55 S C 1.110 175.841 174.600 0.218 0.000 2.117 55 S CA 0.957 59.217 58.200 0.099 0.000 2.262 55 S CB -0.687 62.492 63.200 -0.035 0.000 0.326 55 S HN 1.021 nan 8.310 nan 0.000 1.652 56 H N 0.884 120.038 119.070 0.139 0.000 2.561 56 H HA 0.122 4.695 4.556 0.029 0.000 0.278 56 H C 2.041 177.404 175.328 0.059 0.000 1.014 56 H CA 0.777 56.887 56.048 0.104 0.000 1.211 56 H CB -0.171 29.643 29.762 0.086 0.000 1.365 56 H HN 0.577 nan 8.280 nan 0.000 0.594 57 R N 0.677 121.343 120.500 0.276 0.000 2.062 57 R HA 0.011 4.369 4.340 0.029 0.000 0.229 57 R C 1.196 177.598 176.300 0.169 0.000 1.128 57 R CA 1.064 57.295 56.100 0.219 0.000 0.960 57 R CB 0.070 30.413 30.300 0.070 0.000 0.855 57 R HN 0.573 nan 8.270 nan 0.000 0.432 58 G N 0.705 109.618 108.800 0.187 0.000 2.203 58 G HA2 -0.217 3.760 3.960 0.029 0.000 0.231 58 G HA3 -0.217 3.760 3.960 0.029 0.000 0.231 58 G C -0.110 174.931 174.900 0.236 0.000 1.058 58 G CA -0.297 44.997 45.100 0.323 0.000 0.781 58 G HN 0.204 nan 8.290 nan 0.000 0.496 59 I N 0.871 121.495 120.570 0.089 0.000 2.578 59 I HA 0.163 4.351 4.170 0.029 0.000 0.286 59 I C 1.256 177.294 176.117 -0.133 0.000 1.126 59 I CA -0.036 61.255 61.300 -0.015 0.000 1.380 59 I CB 0.406 38.395 38.000 -0.019 0.000 1.408 59 I HN 0.204 nan 8.210 nan 0.000 0.532 60 R N 7.284 127.602 120.500 -0.303 0.000 2.410 60 R HA 0.390 4.747 4.340 0.029 0.000 0.288 60 R C -0.575 175.547 176.300 -0.296 0.000 1.051 60 R CA -0.349 55.404 56.100 -0.578 0.000 1.021 60 R CB 0.969 30.656 30.300 -1.022 0.000 1.032 60 R HN 0.829 nan 8.270 nan 0.000 0.481 61 E N 3.269 123.334 120.200 -0.225 0.000 2.372 61 E HA 0.153 4.520 4.350 0.029 0.000 0.279 61 E C -1.476 175.134 176.600 0.017 0.000 0.946 61 E CA -1.037 55.323 56.400 -0.066 0.000 0.769 61 E CB 0.967 30.625 29.700 -0.069 0.000 1.230 61 E HN 0.254 nan 8.360 nan 0.000 0.442 62 L N 3.438 124.679 121.223 0.029 0.000 2.513 62 L HA 0.125 4.482 4.340 0.029 0.000 0.272 62 L C 1.011 177.861 176.870 -0.033 0.000 1.187 62 L CA 0.431 55.212 54.840 -0.098 0.000 0.895 62 L CB 0.063 42.041 42.059 -0.135 0.000 1.147 62 L HN 0.848 nan 8.230 nan 0.000 0.483 63 I N 2.234 122.812 120.570 0.014 0.000 2.145 63 I HA -0.366 3.821 4.170 0.029 0.000 0.244 63 I C 2.116 178.327 176.117 0.156 0.000 1.075 63 I CA 1.769 63.194 61.300 0.209 0.000 1.332 63 I CB -0.326 37.841 38.000 0.279 0.000 1.033 63 I HN 0.945 nan 8.210 nan 0.000 0.410 64 S N 0.274 116.004 115.700 0.050 0.000 2.528 64 S HA -0.224 4.264 4.470 0.029 0.000 0.244 64 S C 1.651 176.243 174.600 -0.013 0.000 0.982 64 S CA 1.460 59.678 58.200 0.030 0.000 0.953 64 S CB -0.342 62.850 63.200 -0.013 0.000 0.754 64 S HN 0.531 nan 8.310 nan 0.000 0.529 65 E N 2.006 122.183 120.200 -0.039 0.000 2.046 65 E HA -0.006 4.361 4.350 0.029 0.000 0.190 65 E C 2.248 178.755 176.600 -0.155 0.000 0.982 65 E CA 1.178 57.531 56.400 -0.079 0.000 0.800 65 E CB -0.187 29.469 29.700 -0.074 0.000 0.756 65 E HN 0.511 nan 8.360 nan 0.000 0.449 66 R N -1.160 119.187 120.500 -0.255 0.000 2.103 66 R HA 0.102 4.459 4.340 0.029 0.000 0.212 66 R C 0.074 175.968 176.300 -0.676 0.000 1.107 66 R CA 0.513 56.273 56.100 -0.567 0.000 1.025 66 R CB -0.047 29.709 30.300 -0.907 0.000 0.929 66 R HN 0.137 nan 8.270 nan 0.000 0.456 67 W N 3.560 124.722 121.300 -0.229 0.000 2.360 67 W HA 0.301 4.978 4.660 0.029 0.000 0.344 67 W C 0.031 176.479 176.519 -0.118 0.000 1.025 67 W CA -0.774 56.305 57.345 -0.443 0.000 1.480 67 W CB 0.395 29.343 29.460 -0.854 0.000 1.350 67 W HN -0.379 nan 8.180 nan 0.000 0.382 68 K N 2.326 122.851 120.400 0.208 0.000 2.485 68 K HA -0.132 4.206 4.320 0.029 0.000 0.277 68 K C 0.831 177.638 176.600 0.345 0.000 0.990 68 K CA 0.250 56.683 56.287 0.243 0.000 0.994 68 K CB 0.362 32.975 32.500 0.187 0.000 0.906 68 K HN 0.601 nan 8.250 nan 0.000 0.488 69 N N 0.156 118.991 118.700 0.224 0.000 2.732 69 N HA -0.259 4.499 4.740 0.029 0.000 0.250 69 N C -0.982 174.703 175.510 0.292 0.000 1.097 69 N CA 0.716 53.910 53.050 0.241 0.000 0.812 69 N CB -1.014 37.621 38.487 0.247 0.000 1.148 69 N HN 0.461 nan 8.380 nan 0.000 0.572 70 F N 0.508 120.471 119.950 0.022 0.000 2.408 70 F HA 0.634 5.178 4.527 0.029 0.000 0.344 70 F C -0.048 175.619 175.800 -0.222 0.000 1.112 70 F CA -0.775 57.051 58.000 -0.290 0.000 1.096 70 F CB 0.619 39.383 39.000 -0.395 0.000 1.129 70 F HN -0.036 nan 8.300 nan 0.000 0.486 71 I N 4.200 124.238 120.570 -0.887 0.000 2.689 71 I HA 0.768 4.956 4.170 0.029 0.000 0.299 71 I C 0.199 175.838 176.117 -0.796 0.000 1.059 71 I CA -0.463 60.494 61.300 -0.571 0.000 1.055 71 I CB 1.699 39.528 38.000 -0.286 0.000 1.243 71 I HN 0.876 nan 8.210 nan 0.000 0.425 72 G N 4.781 113.315 108.800 -0.443 0.000 2.814 72 G HA2 -0.075 3.902 3.960 0.029 0.000 0.677 72 G HA3 -0.075 3.902 3.960 0.029 0.000 0.677 72 G C -2.955 171.790 174.900 -0.258 0.000 1.429 72 G CA -1.082 43.825 45.100 -0.321 0.000 0.868 72 G HN 0.527 nan 8.290 nan 0.000 0.553 73 P HA 0.418 nan 4.420 nan 0.000 0.272 73 P C 0.313 177.633 177.300 0.033 0.000 1.223 73 P CA -0.234 62.877 63.100 0.020 0.000 0.784 73 P CB 1.010 32.735 31.700 0.042 0.000 0.923 74 V N 2.355 122.301 119.914 0.054 0.000 2.732 74 V HA 0.075 4.212 4.120 0.029 0.000 0.297 74 V C 1.188 177.285 176.094 0.005 0.000 1.060 74 V CA 0.382 62.666 62.300 -0.026 0.000 1.038 74 V CB 0.771 32.363 31.823 -0.385 0.000 1.003 74 V HN 0.512 nan 8.190 nan 0.000 0.481 75 D N 1.267 121.684 120.400 0.028 0.000 2.369 75 D HA 0.432 5.089 4.640 0.029 0.000 0.231 75 D C 0.425 176.768 176.300 0.073 0.000 0.967 75 D CA 1.266 55.307 54.000 0.068 0.000 0.905 75 D CB 0.563 41.426 40.800 0.104 0.000 1.044 75 D HN 0.736 nan 8.370 nan 0.000 0.487 76 A N -0.588 122.268 122.820 0.060 0.000 2.609 76 A HA 0.838 5.176 4.320 0.029 0.000 0.291 76 A C -1.623 175.972 177.584 0.018 0.000 1.096 76 A CA -0.073 52.023 52.037 0.098 0.000 0.684 76 A CB 1.751 20.889 19.000 0.229 0.000 1.282 76 A HN 0.163 nan 8.150 nan 0.000 0.412 77 A N -0.034 122.818 122.820 0.053 0.000 2.605 77 A HA 0.930 5.267 4.320 0.029 0.000 0.294 77 A C -0.932 176.730 177.584 0.131 0.000 1.062 77 A CA -0.040 51.963 52.037 -0.056 0.000 0.682 77 A CB 0.668 19.519 19.000 -0.249 0.000 1.278 77 A HN 2.267 nan 8.150 nan 0.000 0.410 78 F N -0.851 119.092 119.950 -0.013 0.000 3.090 78 F HA 0.889 5.434 4.527 0.029 0.000 0.324 78 F C -0.712 175.096 175.800 0.013 0.000 1.189 78 F CA -0.951 57.032 58.000 -0.028 0.000 0.907 78 F CB 1.267 40.214 39.000 -0.089 0.000 1.445 78 F HN 0.711 nan 8.300 nan 0.000 0.500 79 R N 0.940 121.613 120.500 0.287 0.000 2.512 79 R HA 0.423 4.780 4.340 0.029 0.000 0.291 79 R C -2.396 174.073 176.300 0.283 0.000 1.097 79 R CA -0.465 55.750 56.100 0.191 0.000 0.940 79 R CB 1.197 31.559 30.300 0.103 0.000 1.198 79 R HN 1.054 nan 8.270 nan 0.000 0.429 80 H N 1.533 120.764 119.070 0.269 0.000 2.667 80 H HA 0.394 4.967 4.556 0.029 0.000 0.353 80 H C 0.384 175.817 175.328 0.174 0.000 1.072 80 H CA 0.299 56.464 56.048 0.195 0.000 1.214 80 H CB 2.179 32.032 29.762 0.152 0.000 1.600 80 H HN 0.948 nan 8.280 nan 0.000 0.527 81 G N 2.799 111.839 108.800 0.399 0.000 2.144 81 G HA2 -0.303 3.674 3.960 0.029 0.000 0.218 81 G HA3 -0.303 3.674 3.960 0.029 0.000 0.218 81 G C 0.497 175.592 174.900 0.326 0.000 0.988 81 G CA 0.381 45.639 45.100 0.262 0.000 0.659 81 G HN 1.006 nan 8.290 nan 0.000 0.522 82 H N -0.896 118.316 119.070 0.236 0.000 3.888 82 H HA -0.342 4.231 4.556 0.029 0.000 0.200 82 H C 1.689 177.119 175.328 0.170 0.000 0.974 82 H CA 3.436 59.602 56.048 0.196 0.000 1.220 82 H CB -1.357 28.507 29.762 0.169 0.000 1.120 82 H HN 1.143 nan 8.280 nan 0.000 0.335 83 T N -3.539 111.138 114.554 0.204 0.000 3.056 83 T HA 0.272 4.639 4.350 0.029 0.000 0.241 83 T C 1.026 175.824 174.700 0.163 0.000 1.006 83 T CA 0.418 62.619 62.100 0.167 0.000 1.115 83 T CB 0.312 69.290 68.868 0.185 0.000 0.939 83 T HN 0.163 nan 8.240 nan 0.000 0.462 84 S N 1.096 116.920 115.700 0.207 0.000 2.586 84 S HA 0.645 5.132 4.470 0.029 0.000 0.274 84 S C -0.600 174.150 174.600 0.250 0.000 1.281 84 S CA -0.634 57.710 58.200 0.239 0.000 1.035 84 S CB 1.551 64.929 63.200 0.297 0.000 0.962 84 S HN 0.300 nan 8.310 nan 0.000 0.512 85 V N 3.526 123.575 119.914 0.223 0.000 2.444 85 V HA 0.339 4.477 4.120 0.029 0.000 0.294 85 V C -1.448 174.658 176.094 0.020 0.000 1.022 85 V CA -0.700 61.662 62.300 0.103 0.000 0.850 85 V CB 1.108 32.955 31.823 0.040 0.000 0.992 85 V HN 0.784 nan 8.190 nan 0.000 0.426 86 Y N 5.206 125.247 120.300 -0.432 0.000 2.341 86 Y HA 0.591 5.158 4.550 0.029 0.000 0.340 86 Y C 0.090 175.722 175.900 -0.448 0.000 0.997 86 Y CA -0.809 56.992 58.100 -0.500 0.000 1.149 86 Y CB 1.332 39.155 38.460 -1.063 0.000 1.171 86 Y HN 0.408 nan 8.280 nan 0.000 0.494 87 L N 6.125 127.218 121.223 -0.216 0.000 2.319 87 L HA 0.527 4.885 4.340 0.029 0.000 0.281 87 L C -0.679 176.195 176.870 0.007 0.000 1.005 87 L CA -0.508 54.092 54.840 -0.400 0.000 0.828 87 L CB 1.392 42.862 42.059 -0.981 0.000 1.227 87 L HN 0.522 nan 8.230 nan 0.000 0.415 88 I N 4.133 124.726 120.570 0.039 0.000 2.392 88 I HA 0.394 4.581 4.170 0.029 0.000 0.295 88 I C -0.136 176.107 176.117 0.210 0.000 0.985 88 I CA -0.335 61.092 61.300 0.212 0.000 1.221 88 I CB 1.692 39.813 38.000 0.202 0.000 1.366 88 I HN 0.506 nan 8.210 nan 0.000 0.467 89 K N 5.074 125.661 120.400 0.311 0.000 2.588 89 K HA 0.510 4.847 4.320 0.029 0.000 0.250 89 K C 0.077 176.789 176.600 0.187 0.000 0.972 89 K CA 0.000 56.420 56.287 0.221 0.000 0.821 89 K CB 1.550 34.143 32.500 0.156 0.000 1.249 89 K HN 0.815 nan 8.250 nan 0.000 0.442 90 G N 3.965 112.834 108.800 0.115 0.000 2.611 90 G HA2 -0.380 3.597 3.960 0.029 0.000 0.301 90 G HA3 -0.380 3.597 3.960 0.029 0.000 0.301 90 G C 0.133 174.929 174.900 -0.172 0.000 1.233 90 G CA 0.756 45.899 45.100 0.072 0.000 0.993 90 G HN 0.848 nan 8.290 nan 0.000 0.553 91 D N 1.316 121.465 120.400 -0.419 0.000 2.328 91 D HA 0.208 4.866 4.640 0.029 0.000 0.221 91 D C 0.863 176.882 176.300 -0.469 0.000 1.072 91 D CA 0.859 54.288 54.000 -0.952 0.000 0.850 91 D CB -0.044 40.123 40.800 -1.056 0.000 0.922 91 D HN 0.846 nan 8.370 nan 0.000 0.516 92 K N 0.007 120.279 120.400 -0.213 0.000 2.267 92 K HA 0.662 4.999 4.320 0.029 0.000 0.246 92 K C -0.889 175.669 176.600 -0.069 0.000 0.954 92 K CA -1.144 55.001 56.287 -0.236 0.000 0.824 92 K CB 2.838 35.070 32.500 -0.446 0.000 1.167 92 K HN -0.184 nan 8.250 nan 0.000 0.431 93 V N 0.760 120.538 119.914 -0.228 0.000 2.540 93 V HA 0.351 4.489 4.120 0.029 0.000 0.302 93 V C -0.933 175.006 176.094 -0.259 0.000 1.035 93 V CA -0.865 61.410 62.300 -0.041 0.000 0.873 93 V CB 1.492 33.323 31.823 0.012 0.000 0.992 93 V HN 0.745 nan 8.190 nan 0.000 0.428 94 W N 3.473 124.663 121.300 -0.184 0.000 2.299 94 W HA 0.516 5.194 4.660 0.029 0.000 0.319 94 W C -0.815 175.387 176.519 -0.528 0.000 1.008 94 W CA -0.606 56.553 57.345 -0.310 0.000 1.384 94 W CB 2.059 31.491 29.460 -0.048 0.000 1.220 94 W HN 0.354 nan 8.180 nan 0.000 0.402 95 V N 4.874 124.477 119.914 -0.518 0.000 2.389 95 V HA 0.050 4.187 4.120 0.029 0.000 0.264 95 V C -0.574 175.276 176.094 -0.406 0.000 1.049 95 V CA -0.266 61.687 62.300 -0.578 0.000 0.932 95 V CB 0.115 31.569 31.823 -0.616 0.000 1.011 95 V HN 0.247 nan 8.190 nan 0.000 0.475 96 Y N 2.777 123.048 120.300 -0.048 0.000 2.841 96 Y HA 0.336 4.903 4.550 0.029 0.000 0.329 96 Y C 0.955 176.938 175.900 0.138 0.000 1.062 96 Y CA -0.274 57.903 58.100 0.127 0.000 1.281 96 Y CB 1.368 40.070 38.460 0.404 0.000 1.147 96 Y HN 0.612 nan 8.280 nan 0.000 0.521 97 T N 0.404 115.046 114.554 0.146 0.000 2.856 97 T HA 0.111 4.478 4.350 0.029 0.000 0.292 97 T C 1.055 175.828 174.700 0.122 0.000 0.980 97 T CA -0.466 61.711 62.100 0.128 0.000 1.091 97 T CB 0.712 69.625 68.868 0.074 0.000 0.936 97 T HN 0.628 nan 8.240 nan 0.000 0.503 98 S N 3.866 119.638 115.700 0.120 0.000 2.595 98 S HA 0.051 4.538 4.470 0.029 0.000 0.235 98 S C 1.156 175.791 174.600 0.059 0.000 0.974 98 S CA 0.165 58.419 58.200 0.089 0.000 0.942 98 S CB -0.045 63.208 63.200 0.088 0.000 0.766 98 S HN 0.789 nan 8.310 nan 0.000 0.536 99 E N -0.075 120.160 120.200 0.059 0.000 2.895 99 E HA 0.088 4.455 4.350 0.029 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 0.046 0.000 1.832 99 E CB 0.129 29.862 29.700 0.056 0.000 2.683 99 E HN 0.015 nan 8.360 nan 0.000 1.040 100 K N 3.471 123.895 120.400 0.041 0.000 2.477 100 K HA -0.008 4.330 4.320 0.029 0.000 0.275 100 K C 0.079 176.695 176.600 0.028 0.000 1.054 100 K CA 0.162 56.469 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 4.073 122.789 118.700 0.027 0.000 2.961 101 N HA -0.149 4.608 4.740 0.029 0.000 0.319 101 N C -0.093 175.435 175.510 0.030 0.000 1.277 101 N CA 0.735 53.800 53.050 0.025 0.000 1.125 101 N CB 0.059 38.561 38.487 0.025 0.000 1.406 101 N HN 0.443 nan 8.380 nan 0.000 0.572 102 E N 0.192 120.407 120.200 0.025 0.000 2.446 102 E HA 0.482 4.850 4.350 0.029 0.000 0.269 102 E C -0.154 176.436 176.600 -0.016 0.000 0.977 102 E CA -0.493 55.926 56.400 0.032 0.000 0.854 102 E CB 1.765 31.496 29.700 0.052 0.000 1.545 102 E HN -0.009 nan 8.360 nan 0.000 0.448 103 K N -0.155 120.202 120.400 -0.071 0.000 2.378 103 K HA 0.666 5.003 4.320 0.029 0.000 0.244 103 K C -0.803 175.462 176.600 -0.560 0.000 1.039 103 K CA -0.935 55.223 56.287 -0.214 0.000 0.863 103 K CB 2.035 34.444 32.500 -0.152 0.000 1.326 103 K HN 0.132 nan 8.250 nan 0.000 0.460 104 V N 1.514 121.056 119.914 -0.620 0.000 2.532 104 V HA 0.408 4.546 4.120 0.029 0.000 0.295 104 V C -1.280 174.250 176.094 -0.939 0.000 1.041 104 V CA -0.691 61.166 62.300 -0.738 0.000 0.926 104 V CB 0.614 32.084 31.823 -0.588 0.000 0.992 104 V HN 0.560 nan 8.190 nan 0.000 0.457 105 Y N 3.641 123.828 120.300 -0.188 0.000 2.406 105 Y HA 0.550 5.117 4.550 0.029 0.000 0.340 105 Y C -2.403 173.230 175.900 -0.445 0.000 0.975 105 Y CA -3.161 54.804 58.100 -0.224 0.000 1.056 105 Y CB 1.437 39.794 38.460 -0.172 0.000 1.210 105 Y HN 0.450 nan 8.280 nan 0.000 0.448 106 P HA 0.154 nan 4.420 nan 0.000 0.268 106 P C -0.862 176.111 177.300 -0.546 0.000 1.204 106 P CA -0.195 62.300 63.100 -1.008 0.000 0.768 106 P CB 0.902 31.815 31.700 -1.311 0.000 0.842 107 K N 0.792 120.891 120.400 -0.502 0.000 2.350 107 K HA 0.504 4.841 4.320 0.029 0.000 0.241 107 K C -0.028 176.398 176.600 -0.290 0.000 0.994 107 K CA -0.888 55.211 56.287 -0.313 0.000 0.839 107 K CB 1.697 34.049 32.500 -0.245 0.000 1.244 107 K HN 0.383 nan 8.250 nan 0.000 0.443 108 S N 1.316 116.882 115.700 -0.224 0.000 2.523 108 S HA 0.075 4.563 4.470 0.029 0.000 0.275 108 S C 1.027 175.513 174.600 -0.189 0.000 1.281 108 S CA -0.582 57.487 58.200 -0.217 0.000 1.050 108 S CB 0.564 63.659 63.200 -0.176 0.000 0.937 108 S HN 0.620 nan 8.310 nan 0.000 0.492 109 L N 4.513 125.605 121.223 -0.218 0.000 2.042 109 L HA -0.086 4.271 4.340 0.029 0.000 0.210 109 L C 2.440 179.227 176.870 -0.139 0.000 1.076 109 L CA 1.988 56.740 54.840 -0.146 0.000 0.749 109 L CB -0.747 41.141 42.059 -0.285 0.000 0.893 109 L HN 0.838 nan 8.230 nan 0.000 0.432 110 Q N -0.995 118.720 119.800 -0.142 0.000 2.364 110 Q HA -0.148 4.210 4.340 0.029 0.000 0.207 110 Q C 1.552 177.501 176.000 -0.086 0.000 0.970 110 Q CA 1.329 57.085 55.803 -0.079 0.000 0.888 110 Q CB -0.117 28.606 28.738 -0.026 0.000 0.951 110 Q HN 0.494 nan 8.270 nan 0.000 0.469 111 D N -0.208 120.124 120.400 -0.114 0.000 2.197 111 D HA -0.060 4.598 4.640 0.029 0.000 0.212 111 D C 1.649 177.860 176.300 -0.147 0.000 0.963 111 D CA 0.630 54.566 54.000 -0.107 0.000 0.864 111 D CB 0.135 40.868 40.800 -0.112 0.000 1.009 111 D HN 0.117 nan 8.370 nan 0.000 0.479 112 E N 0.070 120.132 120.200 -0.230 0.000 2.006 112 E HA -0.065 4.302 4.350 0.029 0.000 0.192 112 E C 0.293 176.501 176.600 -0.653 0.000 0.993 112 E CA 0.752 56.886 56.400 -0.443 0.000 0.808 112 E CB -0.183 29.191 29.700 -0.543 0.000 0.764 112 E HN 0.269 nan 8.360 nan 0.000 0.449 113 F N 2.265 122.011 119.950 -0.340 0.000 2.334 113 F HA 0.262 4.807 4.527 0.029 0.000 0.343 113 F C -2.090 173.344 175.800 -0.610 0.000 1.136 113 F CA -2.721 54.780 58.000 -0.831 0.000 1.237 113 F CB 0.738 39.050 39.000 -1.148 0.000 1.525 113 F HN -0.159 nan 8.300 nan 0.000 0.528 114 P HA 0.111 nan 4.420 nan 0.000 0.263 114 P C 0.885 178.193 177.300 0.014 0.000 1.195 114 P CA 0.971 64.066 63.100 -0.008 0.000 0.762 114 P CB 1.234 32.998 31.700 0.107 0.000 0.799 115 G N 3.275 112.045 108.800 -0.049 0.000 2.175 115 G HA2 -0.193 3.784 3.960 0.029 0.000 0.244 115 G HA3 -0.193 3.784 3.960 0.029 0.000 0.244 115 G C 0.152 174.907 174.900 -0.241 0.000 0.982 115 G CA -0.483 44.574 45.100 -0.072 0.000 0.641 115 G HN 0.491 nan 8.290 nan 0.000 0.527 116 I N 3.341 123.695 120.570 -0.361 0.000 2.371 116 I HA 0.283 4.470 4.170 0.029 0.000 0.290 116 I C -1.147 174.701 176.117 -0.448 0.000 1.028 116 I CA -2.238 58.686 61.300 -0.627 0.000 1.345 116 I CB 0.767 38.215 38.000 -0.919 0.000 1.407 116 I HN 0.037 nan 8.210 nan 0.000 0.501 117 P HA 0.361 nan 4.420 nan 0.000 0.274 117 P C -1.167 176.022 177.300 -0.185 0.000 1.246 117 P CA 0.019 62.884 63.100 -0.391 0.000 0.795 117 P CB 0.898 32.346 31.700 -0.421 0.000 1.006 118 F N -2.744 117.101 119.950 -0.175 0.000 2.668 118 F HA 0.661 5.205 4.527 0.029 0.000 0.309 118 F C -3.083 172.689 175.800 -0.046 0.000 1.117 118 F CA -2.961 54.975 58.000 -0.107 0.000 0.951 118 F CB -0.463 38.476 39.000 -0.102 0.000 1.323 118 F HN 0.029 nan 8.300 nan 0.000 0.451 119 P HA 0.397 nan 4.420 nan 0.000 0.276 119 P C -0.792 176.596 177.300 0.147 0.000 1.243 119 P CA -0.159 63.065 63.100 0.205 0.000 0.768 119 P CB 0.854 32.644 31.700 0.150 0.000 0.856 120 L N 2.434 123.753 121.223 0.161 0.000 2.417 120 L HA 0.129 4.486 4.340 0.029 0.000 0.268 120 L C 1.347 178.326 176.870 0.182 0.000 1.158 120 L CA 0.232 55.175 54.840 0.172 0.000 0.819 120 L CB 0.517 42.684 42.059 0.180 0.000 1.112 120 L HN 0.431 nan 8.230 nan 0.000 0.458 121 D N 1.256 121.786 120.400 0.217 0.000 2.338 121 D HA 0.236 4.893 4.640 0.029 0.000 0.208 121 D C 0.250 176.668 176.300 0.197 0.000 0.997 121 D CA 0.602 54.712 54.000 0.182 0.000 0.880 121 D CB 1.013 41.917 40.800 0.175 0.000 0.980 121 D HN 0.589 nan 8.370 nan 0.000 0.509 122 A N 0.016 123.019 122.820 0.304 0.000 2.566 122 A HA 0.701 5.038 4.320 0.029 0.000 0.290 122 A C -1.808 176.058 177.584 0.470 0.000 1.071 122 A CA -0.150 52.075 52.037 0.314 0.000 0.658 122 A CB 1.536 20.635 19.000 0.166 0.000 1.285 122 A HN 0.058 nan 8.150 nan 0.000 0.427 123 A N -0.284 122.764 122.820 0.380 0.000 2.555 123 A HA 0.676 5.014 4.320 0.029 0.000 0.297 123 A C -1.462 176.227 177.584 0.176 0.000 1.060 123 A CA -0.208 51.955 52.037 0.209 0.000 0.710 123 A CB 1.129 20.245 19.000 0.194 0.000 1.282 123 A HN 1.934 nan 8.150 nan 0.000 0.399 124 V N 2.467 122.421 119.914 0.067 0.000 2.638 124 V HA 0.543 4.680 4.120 0.029 0.000 0.306 124 V C -0.132 175.916 176.094 -0.077 0.000 1.052 124 V CA -0.899 61.486 62.300 0.142 0.000 0.885 124 V CB 1.813 33.891 31.823 0.424 0.000 0.999 124 V HN 0.994 nan 8.190 nan 0.000 0.424 125 E N 2.056 122.197 120.200 -0.098 0.000 2.360 125 E HA 0.224 4.591 4.350 0.029 0.000 0.269 125 E C -0.782 175.851 176.600 0.054 0.000 1.022 125 E CA -0.269 55.945 56.400 -0.310 0.000 0.887 125 E CB 1.623 31.037 29.700 -0.477 0.000 0.990 125 E HN 0.588 nan 8.360 nan 0.000 0.426 126 c N 4.515 123.190 118.600 0.125 0.000 2.346 126 c HA 0.363 4.950 4.570 0.029 0.000 0.326 126 c C -0.482 173.870 174.090 0.436 0.000 1.224 126 c CA -0.497 56.067 56.329 0.392 0.000 1.408 126 c CB -0.576 42.116 42.510 0.304 0.000 2.089 126 c HN 0.744 nan 8.230 nan 0.000 0.456 127 H N 1.881 121.096 119.070 0.242 0.000 2.581 127 H HA 0.405 4.978 4.556 0.029 0.000 0.369 127 H C 0.439 175.827 175.328 0.100 0.000 1.351 127 H CA -0.005 56.169 56.048 0.211 0.000 1.434 127 H CB 0.431 30.290 29.762 0.162 0.000 1.558 127 H HN 0.659 nan 8.280 nan 0.000 0.608 128 R N -0.143 120.457 120.500 0.166 0.000 2.390 128 R HA 0.348 4.706 4.340 0.029 0.000 0.291 128 R C 0.612 176.776 176.300 -0.226 0.000 1.070 128 R CA 0.754 56.855 56.100 0.002 0.000 1.014 128 R CB 0.033 30.364 30.300 0.051 0.000 1.007 128 R HN 0.940 nan 8.270 nan 0.000 0.466 129 G N 2.969 111.475 108.800 -0.490 0.000 2.313 129 G HA2 -0.263 3.714 3.960 0.029 0.000 0.215 129 G HA3 -0.263 3.714 3.960 0.029 0.000 0.215 129 G C 0.634 175.304 174.900 -0.385 0.000 1.023 129 G CA 0.306 44.906 45.100 -0.833 0.000 0.626 129 G HN 0.641 nan 8.290 nan 0.000 0.503 130 E N -0.540 119.524 120.200 -0.226 0.000 2.083 130 E HA 0.272 4.639 4.350 0.029 0.000 0.193 130 E C 1.170 177.629 176.600 -0.235 0.000 0.950 130 E CA 0.643 56.919 56.400 -0.206 0.000 0.849 130 E CB 0.262 29.949 29.700 -0.023 0.000 0.827 130 E HN 0.429 nan 8.360 nan 0.000 0.465 131 c N 1.140 119.642 118.600 -0.163 0.000 2.403 131 c HA 0.108 4.695 4.570 0.029 0.000 0.361 131 c C 1.804 175.778 174.090 -0.193 0.000 1.274 131 c CA -0.305 55.906 56.329 -0.197 0.000 2.433 131 c CB 0.841 43.304 42.510 -0.079 0.000 2.323 131 c HN 0.451 nan 8.230 nan 0.000 0.614 132 Q N -0.111 119.545 119.800 -0.239 0.000 2.172 132 Q HA -0.015 4.342 4.340 0.029 0.000 0.200 132 Q C -0.312 175.628 176.000 -0.100 0.000 0.964 132 Q CA 1.202 56.904 55.803 -0.168 0.000 0.855 132 Q CB 0.129 28.766 28.738 -0.169 0.000 0.918 132 Q HN 0.715 nan 8.270 nan 0.000 0.444 133 D N -0.524 119.826 120.400 -0.084 0.000 2.450 133 D HA 0.180 4.837 4.640 0.029 0.000 0.238 133 D C -1.191 175.233 176.300 0.207 0.000 1.020 133 D CA -0.662 53.381 54.000 0.071 0.000 1.010 133 D CB 1.455 42.335 40.800 0.134 0.000 1.342 133 D HN -0.123 nan 8.370 nan 0.000 0.530 134 E N -0.172 120.135 120.200 0.180 0.000 2.259 134 E HA 0.554 4.921 4.350 0.029 0.000 0.281 134 E C -0.276 176.452 176.600 0.213 0.000 1.037 134 E CA -0.052 56.449 56.400 0.167 0.000 0.854 134 E CB 0.611 30.331 29.700 0.032 0.000 1.051 134 E HN 0.537 nan 8.360 nan 0.000 0.409 135 G N 3.192 112.142 108.800 0.251 0.000 2.753 135 G HA2 0.578 4.556 3.960 0.029 0.000 0.303 135 G HA3 0.578 4.556 3.960 0.029 0.000 0.303 135 G C -1.230 173.621 174.900 -0.081 0.000 1.242 135 G CA -0.684 44.357 45.100 -0.098 0.000 0.810 135 G HN 0.502 nan 8.290 nan 0.000 0.515 136 I N -0.158 120.153 120.570 -0.432 0.000 2.752 136 I HA 0.422 4.609 4.170 0.029 0.000 0.295 136 I C -1.182 174.550 176.117 -0.643 0.000 1.219 136 I CA -0.548 60.396 61.300 -0.594 0.000 1.030 136 I CB 2.786 40.199 38.000 -0.977 0.000 1.259 136 I HN 0.211 nan 8.210 nan 0.000 0.423 137 L N 5.102 126.009 121.223 -0.527 0.000 2.287 137 L HA 0.524 4.881 4.340 0.029 0.000 0.287 137 L C -1.242 175.291 176.870 -0.562 0.000 1.022 137 L CA -0.325 54.298 54.840 -0.363 0.000 0.814 137 L CB 0.969 43.013 42.059 -0.026 0.000 1.217 137 L HN 0.324 nan 8.230 nan 0.000 0.420 138 F N 2.914 122.712 119.950 -0.252 0.000 2.443 138 F HA 0.510 5.054 4.527 0.029 0.000 0.335 138 F C -0.322 175.403 175.800 -0.125 0.000 1.104 138 F CA -0.457 57.472 58.000 -0.119 0.000 1.013 138 F CB 1.322 40.240 39.000 -0.135 0.000 1.136 138 F HN 0.123 nan 8.300 nan 0.000 0.470 139 F N 2.222 122.387 119.950 0.358 0.000 2.449 139 F HA 0.426 4.970 4.527 0.028 0.000 0.342 139 F C -0.123 175.855 175.800 0.298 0.000 1.127 139 F CA -0.686 57.480 58.000 0.276 0.000 0.975 139 F CB 1.626 40.726 39.000 0.167 0.000 1.146 139 F HN 0.329 nan 8.300 nan 0.000 0.444 140 Q N 3.540 123.639 119.800 0.497 0.000 2.695 140 Q HA 0.498 4.855 4.340 0.029 0.000 0.246 140 Q C 0.247 176.404 176.000 0.263 0.000 0.961 140 Q CA 0.190 56.212 55.803 0.366 0.000 0.708 140 Q CB 1.330 30.283 28.738 0.357 0.000 1.282 140 Q HN 0.980 nan 8.270 nan 0.000 0.482 141 G N 3.933 112.848 108.800 0.192 0.000 2.596 141 G HA2 -0.347 3.631 3.960 0.029 0.000 0.258 141 G HA3 -0.347 3.631 3.960 0.029 0.000 0.258 141 G C 0.204 175.163 174.900 0.098 0.000 1.207 141 G CA 0.234 45.406 45.100 0.120 0.000 0.954 141 G HN 0.631 nan 8.290 nan 0.000 0.551 142 N N 1.593 120.322 118.700 0.048 0.000 2.230 142 N HA 0.095 4.852 4.740 0.029 0.000 0.202 142 N C 0.517 175.989 175.510 -0.064 0.000 1.119 142 N CA 0.303 53.361 53.050 0.014 0.000 0.851 142 N CB 0.101 38.588 38.487 0.000 0.000 0.990 142 N HN 0.689 nan 8.380 nan 0.000 0.497 143 R N 0.576 120.997 120.500 -0.132 0.000 2.562 143 R HA 0.499 4.856 4.340 0.029 0.000 0.298 143 R C -1.237 174.666 176.300 -0.661 0.000 0.961 143 R CA -0.801 55.029 56.100 -0.449 0.000 0.881 143 R CB 1.337 31.290 30.300 -0.579 0.000 1.159 143 R HN -0.182 nan 8.270 nan 0.000 0.450 144 K N 1.694 121.572 120.400 -0.870 0.000 2.208 144 K HA 0.512 4.850 4.320 0.029 0.000 0.247 144 K C -1.028 174.989 176.600 -0.972 0.000 0.953 144 K CA -0.419 55.358 56.287 -0.850 0.000 0.837 144 K CB 1.660 33.613 32.500 -0.912 0.000 1.131 144 K HN 0.473 nan 8.250 nan 0.000 0.431 145 W N 1.909 122.996 121.300 -0.355 0.000 3.127 145 W HA 0.338 5.016 4.660 0.030 0.000 0.330 145 W C -1.173 175.291 176.519 -0.092 0.000 1.187 145 W CA -0.885 56.367 57.345 -0.156 0.000 1.198 145 W CB 1.455 30.915 29.460 -0.000 0.000 1.408 145 W HN 0.419 nan 8.180 nan 0.000 0.529 146 F N 3.350 123.365 119.950 0.109 0.000 2.427 146 F HA 0.480 5.025 4.527 0.029 0.000 0.346 146 F C -0.755 175.183 175.800 0.230 0.000 1.120 146 F CA -1.087 56.956 58.000 0.072 0.000 1.033 146 F CB 1.253 40.252 39.000 -0.002 0.000 1.126 146 F HN 0.363 nan 8.300 nan 0.000 0.462 147 W N 8.610 129.446 121.300 -0.772 0.000 2.349 147 W HA 0.247 4.924 4.660 0.028 0.000 0.309 147 W C -1.077 174.972 176.519 -0.783 0.000 1.083 147 W CA -0.716 56.368 57.345 -0.436 0.000 1.224 147 W CB 1.299 30.717 29.460 -0.070 0.000 1.256 147 W HN 0.509 nan 8.180 nan 0.000 0.461 148 D N 5.263 125.170 120.400 -0.821 0.000 2.316 148 D HA 0.080 4.737 4.640 0.029 0.000 0.245 148 D C 1.073 177.079 176.300 -0.490 0.000 1.171 148 D CA 0.061 53.803 54.000 -0.431 0.000 0.856 148 D CB 1.218 41.951 40.800 -0.112 0.000 1.090 148 D HN 0.493 nan 8.370 nan 0.000 0.476 149 L N 2.761 123.860 121.223 -0.207 0.000 2.275 149 L HA -0.121 4.237 4.340 0.029 0.000 0.215 149 L C 2.085 178.907 176.870 -0.079 0.000 1.119 149 L CA 0.786 55.585 54.840 -0.069 0.000 0.790 149 L CB -0.113 41.933 42.059 -0.021 0.000 0.919 149 L HN 0.422 nan 8.230 nan 0.000 0.443 150 T N -1.540 112.964 114.554 -0.084 0.000 2.668 150 T HA -0.135 4.232 4.350 0.029 0.000 0.258 150 T C 1.766 176.417 174.700 -0.081 0.000 1.051 150 T CA 1.919 63.985 62.100 -0.056 0.000 1.155 150 T CB -0.294 68.558 68.868 -0.025 0.000 0.864 150 T HN 0.286 nan 8.240 nan 0.000 0.413 151 T N 0.260 114.739 114.554 -0.126 0.000 3.067 151 T HA 0.337 4.704 4.350 0.029 0.000 0.261 151 T C 1.458 176.025 174.700 -0.222 0.000 1.110 151 T CA 0.565 62.580 62.100 -0.142 0.000 1.113 151 T CB -0.378 68.410 68.868 -0.133 0.000 0.917 151 T HN 0.646 nan 8.240 nan 0.000 0.499 152 G N 2.328 110.904 108.800 -0.374 0.000 2.333 152 G HA2 -0.198 3.779 3.960 0.029 0.000 0.296 152 G HA3 -0.198 3.779 3.960 0.029 0.000 0.296 152 G C -0.005 174.455 174.900 -0.734 0.000 1.059 152 G CA 0.276 45.094 45.100 -0.471 0.000 1.050 152 G HN 0.563 nan 8.290 nan 0.000 0.508 153 T N -0.636 113.282 114.554 -1.061 0.000 2.864 153 T HA 0.703 5.071 4.350 0.029 0.000 0.299 153 T C -0.140 174.156 174.700 -0.673 0.000 1.166 153 T CA -0.500 61.200 62.100 -0.666 0.000 1.007 153 T CB 2.217 70.920 68.868 -0.274 0.000 1.219 153 T HN 0.764 nan 8.240 nan 0.000 0.506 154 K N 0.652 120.978 120.400 -0.123 0.000 2.259 154 K HA 0.812 5.150 4.320 0.029 0.000 0.249 154 K C -1.506 175.217 176.600 0.205 0.000 0.942 154 K CA -1.122 55.280 56.287 0.192 0.000 0.816 154 K CB 1.528 34.298 32.500 0.450 0.000 1.155 154 K HN 0.223 nan 8.250 nan 0.000 0.428 155 K N 1.554 122.117 120.400 0.272 0.000 2.413 155 K HA 0.182 4.519 4.320 0.029 0.000 0.257 155 K C -1.355 175.329 176.600 0.139 0.000 0.946 155 K CA -0.531 55.866 56.287 0.184 0.000 0.823 155 K CB 2.008 34.601 32.500 0.154 0.000 1.109 155 K HN 0.642 nan 8.250 nan 0.000 0.427 156 E N 2.990 123.208 120.200 0.030 0.000 2.229 156 E HA 0.237 4.604 4.350 0.029 0.000 0.283 156 E C -0.710 175.670 176.600 -0.367 0.000 1.030 156 E CA -0.611 55.617 56.400 -0.285 0.000 0.836 156 E CB 0.684 30.188 29.700 -0.327 0.000 1.068 156 E HN 0.309 nan 8.360 nan 0.000 0.401 157 R N 1.649 121.790 120.500 -0.598 0.000 2.668 157 R HA 0.319 4.677 4.340 0.029 0.000 0.279 157 R C -0.941 174.933 176.300 -0.711 0.000 0.976 157 R CA -0.441 55.241 56.100 -0.696 0.000 0.978 157 R CB 1.975 31.558 30.300 -1.194 0.000 1.133 157 R HN 0.335 nan 8.270 nan 0.000 0.484 158 S N 2.340 117.753 115.700 -0.479 0.000 2.601 158 S HA 0.396 4.883 4.470 0.029 0.000 0.312 158 S C -1.545 173.029 174.600 -0.044 0.000 1.107 158 S CA -0.648 57.395 58.200 -0.263 0.000 1.129 158 S CB 0.283 63.400 63.200 -0.138 0.000 0.982 158 S HN 0.424 nan 8.310 nan 0.000 0.469 159 W N 5.895 127.128 121.300 -0.112 0.000 2.299 159 W HA 0.399 5.078 4.660 0.032 0.000 0.319 159 W C -2.452 174.021 176.519 -0.077 0.000 1.008 159 W CA -2.620 54.670 57.345 -0.091 0.000 1.384 159 W CB 0.794 30.189 29.460 -0.109 0.000 1.220 159 W HN 0.490 nan 8.180 nan 0.000 0.402 160 P HA -0.088 nan 4.420 nan 0.000 0.222 160 P C 1.479 178.809 177.300 0.051 0.000 1.153 160 P CA 1.700 64.841 63.100 0.068 0.000 0.798 160 P CB 0.423 32.150 31.700 0.044 0.000 0.796 161 A N -0.596 122.251 122.820 0.044 0.000 1.898 161 A HA 0.016 4.353 4.320 0.029 0.000 0.214 161 A C 1.098 178.681 177.584 -0.002 0.000 1.183 161 A CA 0.726 52.769 52.037 0.010 0.000 0.622 161 A CB -1.068 17.921 19.000 -0.018 0.000 0.824 161 A HN 0.009 nan 8.150 nan 0.000 0.444 162 V N 0.184 120.096 119.914 -0.003 0.000 2.637 162 V HA 0.444 4.582 4.120 0.029 0.000 0.296 162 V C 1.337 177.442 176.094 0.019 0.000 1.046 162 V CA 0.148 62.420 62.300 -0.046 0.000 1.066 162 V CB 0.792 32.569 31.823 -0.077 0.000 0.968 162 V HN 0.471 nan 8.190 nan 0.000 0.483 163 G N 3.643 112.444 108.800 0.001 0.000 3.387 163 G HA2 0.181 4.158 3.960 0.029 0.000 0.195 163 G HA3 0.181 4.158 3.960 0.029 0.000 0.195 163 G C -0.220 174.701 174.900 0.034 0.000 1.853 163 G CA -0.462 44.651 45.100 0.021 0.000 0.879 163 G HN 0.622 nan 8.290 nan 0.000 0.651 164 N N -0.149 118.568 118.700 0.028 0.000 2.469 164 N HA 0.399 5.156 4.740 0.029 0.000 0.253 164 N C -0.955 174.564 175.510 0.015 0.000 0.970 164 N CA -0.287 52.790 53.050 0.045 0.000 0.940 164 N CB 1.279 39.793 38.487 0.045 0.000 1.128 164 N HN 0.335 nan 8.380 nan 0.000 0.503 165 c N 1.121 119.698 118.600 -0.038 0.000 2.347 165 c HA 0.262 4.849 4.570 0.029 0.000 0.353 165 c C 2.109 176.188 174.090 -0.018 0.000 1.273 165 c CA -0.694 55.569 56.329 -0.109 0.000 1.861 165 c CB -0.123 42.108 42.510 -0.463 0.000 2.420 165 c HN 0.802 nan 8.230 nan 0.000 0.542 166 T N -0.619 113.964 114.554 0.048 0.000 3.055 166 T HA 0.102 4.470 4.350 0.029 0.000 0.265 166 T C 0.562 175.298 174.700 0.060 0.000 1.111 166 T CA 0.829 62.967 62.100 0.064 0.000 1.118 166 T CB -0.154 68.756 68.868 0.070 0.000 0.909 166 T HN 0.934 nan 8.240 nan 0.000 0.501 167 S N -0.658 115.074 115.700 0.054 0.000 2.627 167 S HA 0.734 5.221 4.470 0.029 0.000 0.268 167 S C -1.638 172.994 174.600 0.054 0.000 1.130 167 S CA -0.728 57.480 58.200 0.012 0.000 0.819 167 S CB 1.304 64.452 63.200 -0.087 0.000 1.100 167 S HN 1.179 nan 8.310 nan 0.000 0.465 168 A N 0.299 123.153 122.820 0.057 0.000 2.594 168 A HA 0.789 5.127 4.320 0.029 0.000 0.296 168 A C -1.585 176.106 177.584 0.178 0.000 1.061 168 A CA -0.660 51.500 52.037 0.206 0.000 0.689 168 A CB 0.953 20.010 19.000 0.094 0.000 1.280 168 A HN 2.116 nan 8.150 nan 0.000 0.406 169 L N -1.273 120.102 121.223 0.253 0.000 2.409 169 L HA 0.906 5.263 4.340 0.029 0.000 0.255 169 L C -0.417 176.520 176.870 0.112 0.000 1.027 169 L CA -0.751 54.174 54.840 0.141 0.000 0.834 169 L CB 1.729 43.793 42.059 0.008 0.000 1.426 169 L HN 0.830 nan 8.230 nan 0.000 0.411 170 R N 0.604 121.084 120.500 -0.034 0.000 2.387 170 R HA 0.574 4.931 4.340 0.029 0.000 0.314 170 R C -2.224 174.070 176.300 -0.011 0.000 0.958 170 R CA -0.378 55.511 56.100 -0.351 0.000 0.846 170 R CB 1.261 31.217 30.300 -0.573 0.000 1.147 170 R HN 0.857 nan 8.270 nan 0.000 0.447 171 W N 7.098 128.305 121.300 -0.156 0.000 2.968 171 W HA 0.286 4.963 4.660 0.028 0.000 0.337 171 W C -0.498 176.036 176.519 0.026 0.000 1.060 171 W CA -1.014 56.349 57.345 0.031 0.000 1.240 171 W CB 0.606 30.215 29.460 0.248 0.000 1.370 171 W HN 0.717 nan 8.180 nan 0.000 0.459 172 L N 6.796 127.741 121.223 -0.464 0.000 3.781 172 L HA -0.292 4.065 4.340 0.029 0.000 0.426 172 L C 1.374 178.119 176.870 -0.208 0.000 1.197 172 L CA 1.365 55.974 54.840 -0.385 0.000 0.907 172 L CB -1.644 40.115 42.059 -0.499 0.000 1.812 172 L HN 1.208 nan 8.230 nan 0.000 0.956 173 G N -1.102 107.526 108.800 -0.286 0.000 2.217 173 G HA2 -0.280 3.698 3.960 0.029 0.000 0.246 173 G HA3 -0.280 3.698 3.960 0.029 0.000 0.246 173 G C 0.319 175.007 174.900 -0.354 0.000 0.990 173 G CA 0.367 45.304 45.100 -0.271 0.000 0.627 173 G HN 0.465 nan 8.290 nan 0.000 0.522 174 R N -0.377 119.852 120.500 -0.452 0.000 2.407 174 R HA 0.623 4.981 4.340 0.029 0.000 0.303 174 R C -1.022 174.798 176.300 -0.800 0.000 0.981 174 R CA -0.677 55.075 56.100 -0.579 0.000 0.905 174 R CB 0.873 30.778 30.300 -0.659 0.000 1.099 174 R HN 0.194 nan 8.270 nan 0.000 0.459 175 Y N 2.175 121.927 120.300 -0.914 0.000 2.331 175 Y HA 0.311 4.878 4.550 0.028 0.000 0.338 175 Y C -0.548 174.653 175.900 -1.164 0.000 0.992 175 Y CA -0.582 56.962 58.100 -0.928 0.000 1.121 175 Y CB 0.909 38.739 38.460 -1.050 0.000 1.184 175 Y HN 0.420 nan 8.280 nan 0.000 0.469 176 Y N 1.436 121.713 120.300 -0.039 0.000 2.446 176 Y HA 0.535 5.102 4.550 0.028 0.000 0.338 176 Y C -0.235 175.886 175.900 0.368 0.000 1.055 176 Y CA -1.474 56.688 58.100 0.105 0.000 1.101 176 Y CB 1.775 40.205 38.460 -0.049 0.000 1.221 176 Y HN 0.644 nan 8.280 nan 0.000 0.460 177 c N 4.891 123.767 118.600 0.460 0.000 2.356 177 c HA 0.649 5.236 4.570 0.029 0.000 0.324 177 c C -1.123 173.084 174.090 0.194 0.000 1.167 177 c CA -1.155 55.314 56.329 0.232 0.000 1.420 177 c CB -1.884 40.596 42.510 -0.049 0.000 2.036 177 c HN 0.632 nan 8.230 nan 0.000 0.435 178 F N 3.879 123.880 119.950 0.084 0.000 2.427 178 F HA 0.409 4.954 4.527 0.031 0.000 0.352 178 F C 1.087 176.933 175.800 0.077 0.000 1.100 178 F CA 0.302 58.383 58.000 0.135 0.000 1.191 178 F CB 1.054 40.124 39.000 0.117 0.000 1.128 178 F HN 0.542 nan 8.300 nan 0.000 0.533 179 Q N 2.910 122.852 119.800 0.236 0.000 2.788 179 Q HA 0.383 4.740 4.340 0.029 0.000 0.285 179 Q C 0.875 176.970 176.000 0.160 0.000 1.063 179 Q CA -0.061 55.825 55.803 0.139 0.000 0.958 179 Q CB 1.114 29.899 28.738 0.080 0.000 1.211 179 Q HN 1.028 nan 8.270 nan 0.000 0.478 180 G N 2.260 111.175 108.800 0.192 0.000 2.601 180 G HA2 -0.430 3.547 3.960 0.029 0.000 0.306 180 G HA3 -0.430 3.547 3.960 0.029 0.000 0.306 180 G C 0.840 175.870 174.900 0.217 0.000 1.172 180 G CA 0.467 45.654 45.100 0.144 0.000 0.966 180 G HN 0.527 nan 8.290 nan 0.000 0.542 181 N N 1.972 120.764 118.700 0.153 0.000 2.453 181 N HA 0.063 4.821 4.740 0.029 0.000 0.183 181 N C 1.213 176.869 175.510 0.244 0.000 1.041 181 N CA 1.537 54.695 53.050 0.181 0.000 0.900 181 N CB -0.004 38.550 38.487 0.113 0.000 0.961 181 N HN 0.733 nan 8.380 nan 0.000 0.443 182 Q N -1.241 118.696 119.800 0.228 0.000 2.495 182 Q HA 0.507 4.864 4.340 0.029 0.000 0.283 182 Q C -1.063 175.072 176.000 0.226 0.000 1.097 182 Q CA -0.946 54.980 55.803 0.204 0.000 0.836 182 Q CB 2.097 30.881 28.738 0.077 0.000 1.426 182 Q HN 0.138 nan 8.270 nan 0.000 0.459 183 F N -1.091 118.847 119.950 -0.021 0.000 2.686 183 F HA 0.744 5.288 4.527 0.029 0.000 0.311 183 F C -2.201 173.570 175.800 -0.049 0.000 1.128 183 F CA -1.394 56.502 58.000 -0.173 0.000 0.946 183 F CB 0.868 39.516 39.000 -0.588 0.000 1.336 183 F HN 0.358 nan 8.300 nan 0.000 0.457 184 L N 0.217 121.433 121.223 -0.012 0.000 2.455 184 L HA 0.691 5.048 4.340 0.029 0.000 0.264 184 L C -0.679 176.009 176.870 -0.303 0.000 0.968 184 L CA -1.113 53.519 54.840 -0.347 0.000 0.827 184 L CB 1.977 43.916 42.059 -0.200 0.000 1.317 184 L HN 0.990 nan 8.230 nan 0.000 0.407 185 R N 2.104 122.033 120.500 -0.952 0.000 2.410 185 R HA 0.777 5.134 4.340 0.029 0.000 0.288 185 R C -1.418 174.652 176.300 -0.385 0.000 1.051 185 R CA -0.321 55.428 56.100 -0.586 0.000 1.021 185 R CB 0.836 30.790 30.300 -0.577 0.000 1.032 185 R HN 0.791 nan 8.270 nan 0.000 0.481 186 F N 0.771 120.477 119.950 -0.408 0.000 2.626 186 F HA 0.390 4.934 4.527 0.028 0.000 0.311 186 F C -1.092 174.463 175.800 -0.408 0.000 1.088 186 F CA -1.404 56.366 58.000 -0.383 0.000 0.949 186 F CB 1.141 39.917 39.000 -0.373 0.000 1.322 186 F HN 0.360 nan 8.300 nan 0.000 0.461 187 N N 3.612 122.131 118.700 -0.302 0.000 2.430 187 N HA 0.212 4.969 4.740 0.029 0.000 0.265 187 N C -1.772 173.482 175.510 -0.427 0.000 1.100 187 N CA -1.914 50.900 53.050 -0.394 0.000 0.961 187 N CB 1.537 39.839 38.487 -0.309 0.000 1.075 187 N HN 0.487 nan 8.380 nan 0.000 0.478 188 P HA -0.115 nan 4.420 nan 0.000 0.223 188 P C 1.122 178.353 177.300 -0.115 0.000 1.144 188 P CA 0.782 63.663 63.100 -0.364 0.000 0.783 188 P CB 0.649 31.873 31.700 -0.793 0.000 0.771 189 V N 0.591 120.385 119.914 -0.200 0.000 2.521 189 V HA -0.078 4.059 4.120 0.029 0.000 0.239 189 V C 2.830 178.925 176.094 0.001 0.000 1.053 189 V CA 2.107 64.356 62.300 -0.084 0.000 1.073 189 V CB -0.863 30.866 31.823 -0.156 0.000 0.746 189 V HN 0.253 nan 8.190 nan 0.000 0.476 190 S N -0.105 115.504 115.700 -0.153 0.000 2.458 190 S HA 0.227 4.714 4.470 0.029 0.000 0.223 190 S C 1.729 176.099 174.600 -0.383 0.000 1.019 190 S CA 0.956 59.076 58.200 -0.135 0.000 0.937 190 S CB 0.612 63.734 63.200 -0.129 0.000 0.788 190 S HN 1.236 nan 8.310 nan 0.000 0.511 191 G N 1.138 109.403 108.800 -0.892 0.000 2.157 191 G HA2 -0.229 3.748 3.960 0.029 0.000 0.248 191 G HA3 -0.229 3.748 3.960 0.029 0.000 0.248 191 G C -0.318 174.253 174.900 -0.549 0.000 0.979 191 G CA 0.093 44.334 45.100 -1.431 0.000 0.650 191 G HN 0.622 nan 8.290 nan 0.000 0.529 192 E N 0.049 120.052 120.200 -0.328 0.000 2.316 192 E HA 0.439 4.806 4.350 0.029 0.000 0.275 192 E C -0.028 176.488 176.600 -0.140 0.000 1.029 192 E CA -0.399 55.898 56.400 -0.172 0.000 0.871 192 E CB 2.023 31.649 29.700 -0.124 0.000 1.022 192 E HN 0.102 nan 8.360 nan 0.000 0.418 193 V N 5.432 125.298 119.914 -0.079 0.000 2.398 193 V HA 0.224 4.361 4.120 0.029 0.000 0.286 193 V C -2.012 174.101 176.094 0.031 0.000 1.026 193 V CA -1.897 60.380 62.300 -0.038 0.000 0.868 193 V CB 1.192 33.005 31.823 -0.018 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 -2.513 174.858 177.300 0.118 0.000 1.209 194 P CA -0.956 62.199 63.100 0.091 0.000 0.776 194 P CB -0.108 31.643 31.700 0.086 0.000 0.876 195 P HA 0.088 nan 4.420 nan 0.000 0.268 195 P C 0.457 177.688 177.300 -0.116 0.000 1.204 195 P CA 0.471 63.564 63.100 -0.012 0.000 0.768 195 P CB 0.427 32.120 31.700 -0.012 0.000 0.842 196 G N 0.811 109.512 108.800 -0.166 0.000 2.155 196 G HA2 -0.112 3.866 3.960 0.029 0.000 0.135 196 G HA3 -0.112 3.866 3.960 0.029 0.000 0.135 196 G C -0.835 173.686 174.900 -0.631 0.000 1.023 196 G CA -0.571 44.315 45.100 -0.357 0.000 0.688 196 G HN 0.441 nan 8.290 nan 0.000 0.499 197 Y N -0.273 119.975 120.300 -0.086 0.000 2.576 197 Y HA 0.664 5.232 4.550 0.031 0.000 0.346 197 Y C -1.788 174.048 175.900 -0.105 0.000 1.018 197 Y CA -2.226 55.794 58.100 -0.132 0.000 1.050 197 Y CB 1.204 39.589 38.460 -0.125 0.000 1.280 197 Y HN 0.089 nan 8.280 nan 0.000 0.474 198 P HA 0.421 nan 4.420 nan 0.000 0.274 198 P C -1.476 175.752 177.300 -0.120 0.000 1.256 198 P CA -0.366 62.725 63.100 -0.016 0.000 0.795 198 P CB 0.702 32.377 31.700 -0.042 0.000 1.038 199 L N 0.236 121.254 121.223 -0.343 0.000 2.350 199 L HA 0.376 4.733 4.340 0.029 0.000 0.260 199 L C -0.293 176.441 176.870 -0.227 0.000 1.015 199 L CA -0.512 54.135 54.840 -0.321 0.000 0.821 199 L CB 1.817 43.561 42.059 -0.524 0.000 1.370 199 L HN 0.353 nan 8.230 nan 0.000 0.416 200 D N 0.563 121.033 120.400 0.116 0.000 2.264 200 D HA 0.156 4.814 4.640 0.029 0.000 0.250 200 D C 0.921 177.528 176.300 0.511 0.000 1.113 200 D CA -0.092 54.048 54.000 0.233 0.000 0.871 200 D CB 2.094 42.968 40.800 0.122 0.000 1.167 200 D HN 0.280 nan 8.370 nan 0.000 0.447 201 V N 4.962 125.206 119.914 0.550 0.000 2.392 201 V HA -0.222 3.915 4.120 0.029 0.000 0.249 201 V C 1.862 178.147 176.094 0.319 0.000 1.059 201 V CA 1.612 64.259 62.300 0.578 0.000 1.051 201 V CB -0.391 31.765 31.823 0.555 0.000 0.658 201 V HN 0.536 nan 8.190 nan 0.000 0.455 202 R N 0.341 120.949 120.500 0.180 0.000 2.535 202 R HA 0.031 4.389 4.340 0.029 0.000 0.233 202 R C 0.618 176.885 176.300 -0.054 0.000 1.202 202 R CA 0.378 56.500 56.100 0.037 0.000 1.205 202 R CB -0.210 30.090 30.300 -0.001 0.000 1.153 202 R HN 0.523 nan 8.270 nan 0.000 0.512 203 D N -2.046 118.280 120.400 -0.125 0.000 2.399 203 D HA 0.045 4.703 4.640 0.029 0.000 0.269 203 D C 0.450 176.306 176.300 -0.740 0.000 1.105 203 D CA 0.567 54.304 54.000 -0.438 0.000 0.844 203 D CB 0.516 40.926 40.800 -0.651 0.000 1.372 203 D HN 0.111 nan 8.370 nan 0.000 0.517 204 Y N -0.495 119.714 120.300 -0.151 0.000 2.972 204 Y HA 0.180 4.747 4.550 0.029 0.000 0.211 204 Y C 1.789 177.443 175.900 -0.410 0.000 0.969 204 Y CA -0.107 57.692 58.100 -0.503 0.000 1.574 204 Y CB -0.731 37.386 38.460 -0.572 0.000 1.364 204 Y HN -0.231 nan 8.280 nan 0.000 0.467 205 F N 0.008 119.939 119.950 -0.032 0.000 2.365 205 F HA -0.003 4.541 4.527 0.029 0.000 0.300 205 F C 0.215 175.995 175.800 -0.033 0.000 1.090 205 F CA 0.963 58.939 58.000 -0.039 0.000 1.408 205 F CB -0.183 38.854 39.000 0.062 0.000 1.060 205 F HN -0.067 nan 8.300 nan 0.000 0.534 206 L N -0.846 120.416 121.223 0.066 0.000 2.365 206 L HA 0.348 4.705 4.340 0.029 0.000 0.273 206 L C -0.020 176.811 176.870 -0.065 0.000 1.000 206 L CA -0.829 53.990 54.840 -0.034 0.000 0.819 206 L CB 1.828 43.830 42.059 -0.096 0.000 1.284 206 L HN -0.340 nan 8.230 nan 0.000 0.418 207 S N 1.760 117.416 115.700 -0.074 0.000 2.681 207 S HA 0.292 4.779 4.470 0.029 0.000 0.313 207 S C -0.311 174.251 174.600 -0.064 0.000 1.137 207 S CA -0.471 57.670 58.200 -0.097 0.000 1.045 207 S CB -0.321 62.822 63.200 -0.096 0.000 1.208 207 S HN 0.535 nan 8.310 nan 0.000 0.523 208 c N 4.663 123.219 118.600 -0.074 0.000 2.341 208 c HA 0.478 5.065 4.570 0.029 0.000 0.338 208 c C -2.083 171.968 174.090 -0.065 0.000 1.257 208 c CA -1.809 54.475 56.329 -0.075 0.000 1.883 208 c CB 0.568 43.026 42.510 -0.086 0.000 2.334 208 c HN 0.509 nan 8.230 nan 0.000 0.524 209 P HA 0.208 nan 4.420 nan 0.000 0.264 209 P C 0.818 178.089 177.300 -0.049 0.000 1.183 209 P CA 1.608 64.679 63.100 -0.049 0.000 0.763 209 P CB 0.282 31.956 31.700 -0.044 0.000 0.807 210 G N 1.887 110.661 108.800 -0.045 0.000 2.155 210 G HA2 -0.275 3.702 3.960 0.029 0.000 0.257 210 G HA3 -0.275 3.702 3.960 0.029 0.000 0.257 210 G C 0.128 175.000 174.900 -0.047 0.000 0.983 210 G CA -0.119 44.956 45.100 -0.042 0.000 0.676 210 G HN 0.610 nan 8.290 nan 0.000 0.528 211 R N -1.206 119.260 120.500 -0.057 0.000 2.740 211 R HA 0.699 5.057 4.340 0.029 0.000 0.273 211 R C 0.175 176.428 176.300 -0.079 0.000 0.998 211 R CA -0.138 55.920 56.100 -0.070 0.000 0.900 211 R CB 2.054 32.308 30.300 -0.077 0.000 1.223 211 R HN 1.112 nan 8.270 nan 0.000 0.466 212 G N 0.173 108.916 108.800 -0.095 0.000 2.324 212 G HA2 0.114 4.091 3.960 0.029 0.000 0.293 212 G HA3 0.114 4.091 3.960 0.029 0.000 0.293 212 G C -1.046 173.846 174.900 -0.014 0.000 1.297 212 G CA -0.551 44.516 45.100 -0.056 0.000 0.853 212 G HN 0.782 nan 8.290 nan 0.000 0.535 213 H N -1.099 117.886 119.070 -0.141 0.000 3.480 213 H HA 0.355 4.928 4.556 0.028 0.000 0.257 213 H C 0.240 175.595 175.328 0.046 0.000 1.196 213 H CA -0.420 55.611 56.048 -0.029 0.000 1.100 213 H CB 0.469 30.269 29.762 0.064 0.000 1.683 213 H HN 0.216 nan 8.280 nan 0.000 0.702 214 R N 1.964 122.310 120.500 -0.256 0.000 2.296 214 R HA 0.278 4.635 4.340 0.029 0.000 0.327 214 R C 0.467 176.685 176.300 -0.137 0.000 1.137 214 R CA 0.475 56.431 56.100 -0.240 0.000 1.020 214 R CB 0.550 30.705 30.300 -0.241 0.000 1.110 214 R HN 0.513 nan 8.270 nan 0.000 0.499 215 S N -1.385 114.263 115.700 -0.087 0.000 2.551 215 S HA 0.085 4.572 4.470 0.029 0.000 0.276 215 S C 0.225 174.791 174.600 -0.057 0.000 1.051 215 S CA -0.357 57.801 58.200 -0.070 0.000 1.377 215 S CB 0.199 63.388 63.200 -0.019 0.000 1.208 215 S HN 0.329 nan 8.310 nan 0.000 0.656 216 S N 1.330 117.026 115.700 -0.006 0.000 2.593 216 S HA 0.812 5.300 4.470 0.029 0.000 0.297 216 S C -1.081 173.631 174.600 0.188 0.000 1.112 216 S CA -0.392 57.847 58.200 0.065 0.000 1.043 216 S CB 1.136 64.414 63.200 0.130 0.000 1.054 216 S HN 0.355 nan 8.310 nan 0.000 0.516 217 H N 0.316 119.369 119.070 -0.029 0.000 3.343 217 H HA 0.395 4.968 4.556 0.028 0.000 0.330 217 H C -0.736 174.531 175.328 -0.101 0.000 1.405 217 H CA -0.372 55.665 56.048 -0.020 0.000 1.622 217 H CB 0.616 30.373 29.762 -0.008 0.000 2.184 217 H HN 0.670 nan 8.280 nan 0.000 0.433 224 G N 1.696 110.650 108.800 0.256 0.000 2.195 224 G HA2 -0.288 3.690 3.960 0.029 0.000 0.246 224 G HA3 -0.288 3.690 3.960 0.029 0.000 0.246 224 G C 0.034 174.622 174.900 -0.521 0.000 0.984 224 G CA 0.317 45.339 45.100 -0.130 0.000 0.633 224 G HN 0.746 nan 8.290 nan 0.000 0.525 225 H N 1.200 120.024 119.070 -0.409 0.000 2.683 225 H HA 0.299 4.872 4.556 0.028 0.000 0.339 225 H C 1.387 176.547 175.328 -0.279 0.000 1.081 225 H CA 0.081 55.824 56.048 -0.509 0.000 1.432 225 H CB 0.835 30.425 29.762 -0.287 0.000 1.462 225 H HN 0.115 nan 8.280 nan 0.000 0.557 226 E N 2.822 122.638 120.200 -0.639 0.000 2.273 226 E HA -0.148 4.219 4.350 0.029 0.000 0.198 226 E C 1.766 178.299 176.600 -0.110 0.000 1.002 226 E CA 1.058 57.251 56.400 -0.344 0.000 0.828 226 E CB 0.255 29.582 29.700 -0.621 0.000 0.747 226 E HN 0.635 nan 8.360 nan 0.000 0.491 227 S N -0.107 115.547 115.700 -0.076 0.000 2.359 227 S HA -0.165 4.322 4.470 0.029 0.000 0.224 227 S C 2.016 176.589 174.600 -0.044 0.000 1.035 227 S CA 1.906 60.092 58.200 -0.024 0.000 1.018 227 S CB -0.748 62.440 63.200 -0.019 0.000 0.876 227 S HN 0.374 nan 8.310 nan 0.000 0.448 228 T N 1.597 116.178 114.554 0.045 0.000 3.025 228 T HA -0.046 4.321 4.350 0.029 0.000 0.270 228 T C 1.544 176.295 174.700 0.084 0.000 1.126 228 T CA 0.921 63.074 62.100 0.088 0.000 1.105 228 T CB -0.310 68.686 68.868 0.213 0.000 0.884 228 T HN 0.365 nan 8.240 nan 0.000 0.522 229 R N 0.577 121.139 120.500 0.104 0.000 2.119 229 R HA -0.138 4.220 4.340 0.029 0.000 0.246 229 R C 0.941 177.048 176.300 -0.323 0.000 1.146 229 R CA 1.783 57.745 56.100 -0.230 0.000 0.962 229 R CB -0.539 29.642 30.300 -0.198 0.000 0.863 229 R HN 0.422 nan 8.270 nan 0.000 0.442 230 c N 0.938 119.415 118.600 -0.206 0.000 2.563 230 c HA 0.236 4.824 4.570 0.029 0.000 0.307 230 c C -0.270 173.741 174.090 -0.132 0.000 1.371 230 c CA -1.113 55.098 56.329 -0.197 0.000 1.772 230 c CB -0.816 41.590 42.510 -0.174 0.000 2.283 230 c HN 0.331 nan 8.230 nan 0.000 0.570 231 D N 2.461 122.798 120.400 -0.104 0.000 2.317 231 D HA 0.098 4.755 4.640 0.029 0.000 0.252 231 D C -0.928 175.336 176.300 -0.059 0.000 1.174 231 D CA -1.470 52.492 54.000 -0.063 0.000 0.866 231 D CB 1.510 42.296 40.800 -0.023 0.000 1.127 231 D HN 0.163 nan 8.370 nan 0.000 0.467 232 P HA -0.089 nan 4.420 nan 0.000 0.221 232 P C 0.037 177.317 177.300 -0.033 0.000 1.145 232 P CA 0.754 63.821 63.100 -0.055 0.000 0.795 232 P CB 0.483 32.154 31.700 -0.048 0.000 0.775 233 D N 0.132 120.534 120.400 0.003 0.000 2.706 233 D HA 0.135 4.792 4.640 0.029 0.000 0.236 233 D C 0.260 176.642 176.300 0.136 0.000 1.231 233 D CA -0.318 53.709 54.000 0.045 0.000 0.828 233 D CB -0.014 40.819 40.800 0.054 0.000 1.015 233 D HN 0.156 nan 8.370 nan 0.000 0.484 234 L N 1.090 122.349 121.223 0.060 0.000 2.290 234 L HA 0.217 4.574 4.340 0.029 0.000 0.284 234 L C -0.629 176.147 176.870 -0.156 0.000 1.078 234 L CA -0.277 54.586 54.840 0.038 0.000 0.815 234 L CB 1.481 43.535 42.059 -0.008 0.000 1.162 234 L HN -0.283 nan 8.230 nan 0.000 0.435 235 V N 6.852 126.492 119.914 -0.457 0.000 2.394 235 V HA 0.401 4.538 4.120 0.029 0.000 0.282 235 V C 0.257 176.248 176.094 -0.171 0.000 1.031 235 V CA -0.541 61.575 62.300 -0.307 0.000 0.881 235 V CB 1.418 33.038 31.823 -0.339 0.000 0.982 235 V HN 0.648 nan 8.190 nan 0.000 0.451 236 L N 4.004 125.212 121.223 -0.026 0.000 2.352 236 L HA 0.530 4.887 4.340 0.029 0.000 0.269 236 L C 0.923 177.863 176.870 0.117 0.000 1.034 236 L CA -0.201 54.692 54.840 0.088 0.000 0.806 236 L CB 2.078 44.201 42.059 0.106 0.000 1.244 236 L HN 0.783 nan 8.230 nan 0.000 0.447 237 S N -0.667 115.137 115.700 0.174 0.000 2.687 237 S HA 0.578 5.065 4.470 0.029 0.000 0.247 237 S C 0.038 174.730 174.600 0.152 0.000 1.050 237 S CA 0.107 58.397 58.200 0.150 0.000 1.063 237 S CB 0.911 64.181 63.200 0.116 0.000 1.039 237 S HN 0.714 nan 8.310 nan 0.000 0.580 238 A N 0.983 123.938 122.820 0.226 0.000 2.601 238 A HA 0.822 5.160 4.320 0.029 0.000 0.291 238 A C -1.600 176.207 177.584 0.372 0.000 1.075 238 A CA -0.796 51.365 52.037 0.208 0.000 0.671 238 A CB 1.074 20.041 19.000 -0.055 0.000 1.277 238 A HN 0.295 nan 8.150 nan 0.000 0.417 239 M N 0.580 120.386 119.600 0.345 0.000 2.465 239 M HA 0.620 5.118 4.480 0.029 0.000 0.284 239 M C -1.224 175.291 176.300 0.358 0.000 1.212 239 M CA -0.678 54.840 55.300 0.363 0.000 0.910 239 M CB 2.452 35.212 32.600 0.267 0.000 1.725 239 M HN 0.876 nan 8.290 nan 0.000 0.477 240 V N -0.933 119.211 119.914 0.383 0.000 3.253 240 V HA 0.831 4.968 4.120 0.029 0.000 0.300 240 V C -1.109 175.193 176.094 0.347 0.000 1.398 240 V CA -0.815 61.700 62.300 0.359 0.000 1.067 240 V CB 1.909 33.960 31.823 0.381 0.000 1.102 240 V HN 0.899 nan 8.190 nan 0.000 0.455 241 S N 1.182 117.068 115.700 0.311 0.000 2.689 241 S HA 0.507 4.994 4.470 0.029 0.000 0.274 241 S C -1.360 173.397 174.600 0.262 0.000 1.176 241 S CA -0.520 57.828 58.200 0.245 0.000 1.014 241 S CB 1.058 64.372 63.200 0.190 0.000 1.071 241 S HN 1.246 nan 8.310 nan 0.000 0.478 242 D N 2.796 123.372 120.400 0.293 0.000 2.411 242 D HA 0.166 4.823 4.640 0.029 0.000 0.251 242 D C 1.093 177.498 176.300 0.175 0.000 1.201 242 D CA -0.467 53.697 54.000 0.273 0.000 0.996 242 D CB 0.098 41.138 40.800 0.401 0.000 1.101 242 D HN 0.622 nan 8.370 nan 0.000 0.504 243 N N -1.065 117.683 118.700 0.081 0.000 2.585 243 N HA -0.208 4.549 4.740 0.029 0.000 0.188 243 N C 0.840 176.270 175.510 -0.134 0.000 1.102 243 N CA 0.951 53.966 53.050 -0.058 0.000 0.920 243 N CB -0.255 38.132 38.487 -0.167 0.000 0.963 243 N HN 0.382 nan 8.380 nan 0.000 0.447 244 H N -1.535 117.623 119.070 0.147 0.000 2.622 244 H HA 0.277 4.850 4.556 0.028 0.000 0.269 244 H C 1.415 176.811 175.328 0.114 0.000 0.977 244 H CA 0.698 56.821 56.048 0.125 0.000 1.179 244 H CB 0.943 30.784 29.762 0.131 0.000 1.458 244 H HN 0.520 nan 8.280 nan 0.000 0.531 245 G N 0.606 109.523 108.800 0.196 0.000 2.201 245 G HA2 -0.221 3.757 3.960 0.029 0.000 0.212 245 G HA3 -0.221 3.757 3.960 0.029 0.000 0.212 245 G C 0.552 175.504 174.900 0.086 0.000 0.994 245 G CA -0.055 45.125 45.100 0.133 0.000 0.644 245 G HN 0.588 nan 8.290 nan 0.000 0.508 246 A N 1.249 124.129 122.820 0.100 0.000 2.438 246 A HA 0.605 4.942 4.320 0.029 0.000 0.280 246 A C 0.561 178.026 177.584 -0.199 0.000 1.160 246 A CA 1.230 53.223 52.037 -0.073 0.000 0.821 246 A CB 0.047 19.068 19.000 0.035 0.000 1.101 246 A HN 0.709 nan 8.150 nan 0.000 0.515 247 T N 3.555 117.942 114.554 -0.278 0.000 2.758 247 T HA 0.558 4.925 4.350 0.029 0.000 0.285 247 T C -0.747 173.795 174.700 -0.263 0.000 0.981 247 T CA 0.188 62.197 62.100 -0.152 0.000 0.965 247 T CB 0.205 69.065 68.868 -0.014 0.000 0.927 247 T HN 0.475 nan 8.240 nan 0.000 0.448 248 Y N 0.953 121.370 120.300 0.196 0.000 2.650 248 Y HA 0.770 5.339 4.550 0.032 0.000 0.331 248 Y C -0.074 175.930 175.900 0.175 0.000 1.082 248 Y CA -1.306 56.901 58.100 0.178 0.000 1.171 248 Y CB 1.505 39.979 38.460 0.023 0.000 1.326 248 Y HN 0.323 nan 8.280 nan 0.000 0.513 249 V N 2.058 122.185 119.914 0.354 0.000 2.655 249 V HA 0.364 4.501 4.120 0.029 0.000 0.301 249 V C -1.400 174.898 176.094 0.340 0.000 1.082 249 V CA -0.951 61.555 62.300 0.344 0.000 0.899 249 V CB 0.967 32.965 31.823 0.291 0.000 1.014 249 V HN 0.556 nan 8.190 nan 0.000 0.429 250 F N 3.243 123.363 119.950 0.285 0.000 2.371 250 F HA 0.719 5.263 4.527 0.027 0.000 0.329 250 F C 0.773 176.723 175.800 0.249 0.000 1.107 250 F CA 0.031 58.173 58.000 0.237 0.000 1.137 250 F CB 1.885 40.932 39.000 0.078 0.000 1.214 250 F HN 0.429 nan 8.300 nan 0.000 0.536 251 S N 1.347 117.301 115.700 0.423 0.000 2.545 251 S HA 0.502 4.990 4.470 0.029 0.000 0.259 251 S C -0.034 174.718 174.600 0.254 0.000 1.092 251 S CA -0.038 58.355 58.200 0.321 0.000 1.054 251 S CB 0.155 63.630 63.200 0.457 0.000 1.146 251 S HN 1.403 nan 8.310 nan 0.000 0.447 252 G N 4.241 113.170 108.800 0.214 0.000 2.602 252 G HA2 -0.287 3.691 3.960 0.029 0.000 0.310 252 G HA3 -0.287 3.691 3.960 0.029 0.000 0.310 252 G C 0.984 176.011 174.900 0.210 0.000 1.183 252 G CA 0.674 45.892 45.100 0.198 0.000 0.979 252 G HN 1.295 nan 8.290 nan 0.000 0.545 253 S N 0.854 116.707 115.700 0.255 0.000 2.556 253 S HA 0.360 4.847 4.470 0.029 0.000 0.216 253 S C 0.604 175.327 174.600 0.206 0.000 0.970 253 S CA 0.854 59.191 58.200 0.230 0.000 0.912 253 S CB 0.004 63.329 63.200 0.210 0.000 0.790 253 S HN 0.638 nan 8.310 nan 0.000 0.504 254 H N -0.684 118.410 119.070 0.040 0.000 2.858 254 H HA 0.652 5.225 4.556 0.029 0.000 0.318 254 H C -0.579 174.738 175.328 -0.019 0.000 1.419 254 H CA -0.868 55.138 56.048 -0.070 0.000 1.373 254 H CB 0.647 30.217 29.762 -0.321 0.000 1.915 254 H HN 0.244 nan 8.280 nan 0.000 0.704 255 Y N -2.629 117.588 120.300 -0.138 0.000 2.655 255 Y HA 0.524 5.090 4.550 0.026 0.000 0.336 255 Y C -1.974 173.822 175.900 -0.173 0.000 1.154 255 Y CA -1.597 56.389 58.100 -0.190 0.000 1.055 255 Y CB 1.443 39.678 38.460 -0.375 0.000 1.295 255 Y HN 0.468 nan 8.280 nan 0.000 0.465 256 W N 3.070 124.537 121.300 0.280 0.000 2.619 256 W HA 0.498 5.177 4.660 0.033 0.000 0.327 256 W C -0.564 176.186 176.519 0.384 0.000 1.027 256 W CA -0.856 56.608 57.345 0.199 0.000 1.233 256 W CB 2.343 31.896 29.460 0.155 0.000 1.370 256 W HN 0.737 nan 8.180 nan 0.000 0.453 257 R N 2.890 123.726 120.500 0.561 0.000 2.390 257 R HA 0.340 4.697 4.340 0.029 0.000 0.291 257 R C 0.487 176.907 176.300 0.199 0.000 1.070 257 R CA 0.042 56.343 56.100 0.335 0.000 1.014 257 R CB 0.888 31.332 30.300 0.239 0.000 1.007 257 R HN 0.638 nan 8.270 nan 0.000 0.466 258 L N 2.625 123.906 121.223 0.097 0.000 2.349 258 L HA -0.005 4.353 4.340 0.029 0.000 0.200 258 L C 1.764 178.595 176.870 -0.065 0.000 1.064 258 L CA 0.328 55.223 54.840 0.091 0.000 0.821 258 L CB -0.426 41.722 42.059 0.149 0.000 1.027 258 L HN 0.809 nan 8.230 nan 0.000 0.476 259 D N 0.171 120.522 120.400 -0.082 0.000 2.280 259 D HA -0.234 4.424 4.640 0.029 0.000 0.206 259 D C 1.379 177.600 176.300 -0.131 0.000 0.988 259 D CA 1.930 55.877 54.000 -0.089 0.000 0.886 259 D CB -0.551 40.207 40.800 -0.069 0.000 0.914 259 D HN 0.403 nan 8.370 nan 0.000 0.473 260 T N -0.949 113.499 114.554 -0.176 0.000 3.219 260 T HA -0.022 4.346 4.350 0.029 0.000 0.249 260 T C 1.357 175.869 174.700 -0.314 0.000 1.099 260 T CA 0.007 61.987 62.100 -0.199 0.000 0.988 260 T CB -0.670 68.079 68.868 -0.198 0.000 0.999 260 T HN 0.292 nan 8.240 nan 0.000 0.550 261 N N 1.586 120.030 118.700 -0.426 0.000 2.586 261 N HA -0.234 4.523 4.740 0.029 0.000 0.191 261 N C 1.712 177.000 175.510 -0.370 0.000 1.085 261 N CA 0.781 53.418 53.050 -0.689 0.000 0.921 261 N CB -0.259 37.940 38.487 -0.480 0.000 0.954 261 N HN 0.365 nan 8.380 nan 0.000 0.448 262 R N 0.918 121.325 120.500 -0.155 0.000 2.161 262 R HA 0.036 4.393 4.340 0.029 0.000 0.213 262 R C 0.796 177.136 176.300 0.066 0.000 1.055 262 R CA 0.952 57.063 56.100 0.020 0.000 0.996 262 R CB 0.047 30.438 30.300 0.152 0.000 0.901 262 R HN 0.110 nan 8.270 nan 0.000 0.456 263 D N -0.295 120.124 120.400 0.032 0.000 2.349 263 D HA 0.186 4.843 4.640 0.029 0.000 0.224 263 D C 0.611 177.012 176.300 0.169 0.000 1.029 263 D CA 1.178 55.264 54.000 0.143 0.000 0.879 263 D CB 0.625 41.513 40.800 0.146 0.000 0.906 263 D HN 0.408 nan 8.370 nan 0.000 0.528 264 G N -0.195 108.550 108.800 -0.093 0.000 2.373 264 G HA2 -0.004 3.973 3.960 0.029 0.000 0.634 264 G HA3 -0.004 3.973 3.960 0.029 0.000 0.634 264 G C -1.828 172.819 174.900 -0.422 0.000 1.267 264 G CA -0.989 44.079 45.100 -0.053 0.000 1.008 264 G HN 0.090 nan 8.290 nan 0.000 0.497 265 W N -0.330 121.094 121.300 0.208 0.000 2.844 265 W HA 0.841 5.518 4.660 0.027 0.000 0.340 265 W C -0.074 176.530 176.519 0.142 0.000 1.093 265 W CA -0.499 56.925 57.345 0.132 0.000 1.212 265 W CB 2.107 31.628 29.460 0.102 0.000 1.422 265 W HN 0.820 nan 8.180 nan 0.000 0.515 266 H N 0.358 119.499 119.070 0.117 0.000 3.136 266 H HA 0.176 4.749 4.556 0.028 0.000 0.313 266 H C -1.069 173.659 175.328 -0.999 0.000 1.103 266 H CA -0.592 55.234 56.048 -0.370 0.000 1.437 266 H CB 1.406 30.832 29.762 -0.559 0.000 2.063 266 H HN 0.365 nan 8.280 nan 0.000 0.495 267 S N 2.960 118.046 115.700 -1.023 0.000 2.617 267 S HA 0.475 4.963 4.470 0.029 0.000 0.269 267 S C -0.469 173.489 174.600 -1.071 0.000 1.292 267 S CA -0.414 57.034 58.200 -1.253 0.000 1.010 267 S CB 0.940 63.363 63.200 -1.295 0.000 0.944 267 S HN 0.412 nan 8.310 nan 0.000 0.536 268 W N 0.070 121.031 121.300 -0.565 0.000 3.167 268 W HA 0.409 5.084 4.660 0.026 0.000 0.324 268 W C -2.939 173.231 176.519 -0.582 0.000 1.230 268 W CA -2.359 54.711 57.345 -0.458 0.000 1.184 268 W CB 0.869 30.024 29.460 -0.508 0.000 1.414 268 W HN 0.379 nan 8.180 nan 0.000 0.551 269 P HA 0.149 nan 4.420 nan 0.000 0.274 269 P C 0.712 178.041 177.300 0.047 0.000 1.231 269 P CA -0.015 62.736 63.100 -0.582 0.000 0.790 269 P CB 0.932 32.197 31.700 -0.725 0.000 0.951 270 I N 1.157 121.832 120.570 0.174 0.000 2.286 270 I HA -0.268 3.920 4.170 0.029 0.000 0.248 270 I C 2.150 178.487 176.117 0.365 0.000 1.115 270 I CA 1.721 63.269 61.300 0.413 0.000 1.392 270 I CB -0.778 37.377 38.000 0.258 0.000 1.065 270 I HN 0.364 nan 8.210 nan 0.000 0.418 271 A N 0.203 123.138 122.820 0.193 0.000 2.076 271 A HA -0.245 4.092 4.320 0.029 0.000 0.220 271 A C 2.027 179.792 177.584 0.301 0.000 1.160 271 A CA 1.656 53.824 52.037 0.219 0.000 0.653 271 A CB -0.823 18.268 19.000 0.152 0.000 0.801 271 A HN 0.404 nan 8.150 nan 0.000 0.455 272 H N -1.508 117.647 119.070 0.143 0.000 2.357 272 H HA -0.032 4.540 4.556 0.027 0.000 0.301 272 H C 2.063 177.375 175.328 -0.028 0.000 1.082 272 H CA 1.898 57.984 56.048 0.063 0.000 1.342 272 H CB -0.063 29.740 29.762 0.069 0.000 1.389 272 H HN 0.603 nan 8.280 nan 0.000 0.511 273 Q N -1.128 118.735 119.800 0.105 0.000 2.392 273 Q HA 0.044 4.402 4.340 0.029 0.000 0.219 273 Q C -0.380 175.278 176.000 -0.569 0.000 0.895 273 Q CA 0.189 55.765 55.803 -0.379 0.000 0.929 273 Q CB 0.772 29.050 28.738 -0.765 0.000 1.077 273 Q HN 0.307 nan 8.270 nan 0.000 0.532 274 W N 2.120 123.384 121.300 -0.060 0.000 2.433 274 W HA 0.279 4.954 4.660 0.025 0.000 0.288 274 W C -1.922 174.620 176.519 0.037 0.000 0.986 274 W CA -1.868 55.378 57.345 -0.165 0.000 1.680 274 W CB 1.221 30.424 29.460 -0.430 0.000 1.615 274 W HN 0.098 nan 8.180 nan 0.000 0.416 275 P HA -0.259 nan 4.420 nan 0.000 0.214 275 P C 0.453 177.897 177.300 0.240 0.000 1.164 275 P CA 2.439 65.670 63.100 0.218 0.000 0.942 275 P CB 0.392 32.194 31.700 0.170 0.000 0.791 276 Q N -0.275 119.710 119.800 0.309 0.000 2.211 276 Q HA 0.369 4.726 4.340 0.029 0.000 0.231 276 Q C 1.045 177.239 176.000 0.323 0.000 0.865 276 Q CA -0.332 55.629 55.803 0.264 0.000 0.997 276 Q CB 0.399 29.269 28.738 0.219 0.000 1.101 276 Q HN 0.250 nan 8.270 nan 0.000 0.468 277 G N 1.657 110.653 108.800 0.327 0.000 2.525 277 G HA2 0.392 4.369 3.960 0.029 0.000 0.287 277 G HA3 0.392 4.369 3.960 0.029 0.000 0.287 277 G C -2.273 172.497 174.900 -0.216 0.000 1.350 277 G CA -1.048 44.105 45.100 0.088 0.000 1.039 277 G HN 0.015 nan 8.290 nan 0.000 0.513 278 P HA 0.132 nan 4.420 nan 0.000 0.274 278 P C 0.643 177.875 177.300 -0.113 0.000 1.256 278 P CA -0.125 62.778 63.100 -0.328 0.000 0.795 278 P CB 1.337 32.776 31.700 -0.435 0.000 1.038 279 S N -0.947 114.729 115.700 -0.040 0.000 2.395 279 S HA 0.017 4.504 4.470 0.029 0.000 0.225 279 S C 1.143 175.757 174.600 0.024 0.000 1.027 279 S CA 0.963 59.172 58.200 0.015 0.000 0.965 279 S CB -0.817 62.408 63.200 0.041 0.000 0.812 279 S HN 0.818 nan 8.310 nan 0.000 0.482 280 T N -1.222 113.326 114.554 -0.009 0.000 2.838 280 T HA 0.739 5.106 4.350 0.029 0.000 0.292 280 T C -1.164 173.471 174.700 -0.109 0.000 1.113 280 T CA -0.841 61.259 62.100 -0.000 0.000 1.008 280 T CB 1.951 70.840 68.868 0.035 0.000 1.259 280 T HN -0.062 nan 8.240 nan 0.000 0.520 281 V N 1.532 121.356 119.914 -0.151 0.000 2.612 281 V HA 0.360 4.498 4.120 0.029 0.000 0.301 281 V C -0.499 175.487 176.094 -0.180 0.000 1.059 281 V CA -0.681 61.422 62.300 -0.329 0.000 0.886 281 V CB 1.993 33.274 31.823 -0.902 0.000 1.007 281 V HN 1.042 nan 8.190 nan 0.000 0.426 282 D N 2.768 123.108 120.400 -0.098 0.000 2.301 282 D HA 0.398 5.055 4.640 0.029 0.000 0.206 282 D C 0.602 176.910 176.300 0.013 0.000 0.979 282 D CA 1.163 55.160 54.000 -0.004 0.000 0.874 282 D CB 1.201 42.027 40.800 0.043 0.000 0.968 282 D HN 0.687 nan 8.370 nan 0.000 0.510 283 A N -0.293 122.507 122.820 -0.033 0.000 2.610 283 A HA 0.778 5.115 4.320 0.029 0.000 0.291 283 A C -1.670 175.896 177.584 -0.029 0.000 1.086 283 A CA -0.118 51.937 52.037 0.031 0.000 0.677 283 A CB 1.725 20.795 19.000 0.116 0.000 1.278 283 A HN 0.111 nan 8.150 nan 0.000 0.414 284 A N -0.026 122.837 122.820 0.072 0.000 2.594 284 A HA 0.897 5.235 4.320 0.029 0.000 0.296 284 A C -1.096 176.634 177.584 0.244 0.000 1.056 284 A CA -0.013 52.033 52.037 0.015 0.000 0.693 284 A CB 0.585 19.493 19.000 -0.154 0.000 1.278 284 A HN 2.319 nan 8.150 nan 0.000 0.408 285 F N -0.740 119.280 119.950 0.117 0.000 2.741 285 F HA 0.863 5.408 4.527 0.030 0.000 0.313 285 F C -0.339 175.592 175.800 0.219 0.000 1.153 285 F CA -0.319 57.765 58.000 0.141 0.000 0.931 285 F CB 1.245 40.268 39.000 0.037 0.000 1.335 285 F HN 1.060 nan 8.300 nan 0.000 0.460 286 S N 0.162 116.117 115.700 0.424 0.000 2.536 286 S HA 0.746 5.233 4.470 0.029 0.000 0.287 286 S C -2.097 172.828 174.600 0.542 0.000 1.101 286 S CA -0.395 58.038 58.200 0.388 0.000 0.950 286 S CB 2.058 65.429 63.200 0.285 0.000 1.056 286 S HN 1.186 nan 8.310 nan 0.000 0.481 287 W N 2.477 123.968 121.300 0.318 0.000 3.259 287 W HA 0.528 5.205 4.660 0.028 0.000 0.331 287 W C -0.105 176.551 176.519 0.229 0.000 1.144 287 W CA -0.346 57.154 57.345 0.258 0.000 1.227 287 W CB 0.658 30.269 29.460 0.251 0.000 1.371 287 W HN 1.116 nan 8.180 nan 0.000 0.491 288 E N 1.318 121.354 120.200 -0.273 0.000 3.148 288 E HA -0.339 4.028 4.350 0.029 0.000 0.342 288 E C 0.291 176.829 176.600 -0.105 0.000 1.461 288 E CA 2.067 58.260 56.400 -0.346 0.000 1.588 288 E CB -0.833 28.497 29.700 -0.618 0.000 1.798 288 E HN 0.626 nan 8.360 nan 0.000 0.512 289 D N 1.911 122.264 120.400 -0.078 0.000 2.491 289 D HA 0.213 4.870 4.640 0.029 0.000 0.228 289 D C -0.378 175.948 176.300 0.042 0.000 1.183 289 D CA 0.279 54.269 54.000 -0.017 0.000 0.827 289 D CB 0.087 40.876 40.800 -0.019 0.000 0.989 289 D HN 0.127 nan 8.370 nan 0.000 0.494 290 K N -0.102 120.343 120.400 0.076 0.000 2.385 290 K HA 0.600 4.937 4.320 0.029 0.000 0.248 290 K C -0.673 176.001 176.600 0.124 0.000 0.955 290 K CA -0.704 55.621 56.287 0.063 0.000 0.816 290 K CB 2.801 35.264 32.500 -0.063 0.000 1.250 290 K HN -0.076 nan 8.250 nan 0.000 0.434 291 L N 2.664 123.918 121.223 0.051 0.000 2.322 291 L HA 0.457 4.814 4.340 0.029 0.000 0.281 291 L C -1.168 175.681 176.870 -0.036 0.000 1.014 291 L CA -0.929 53.944 54.840 0.057 0.000 0.815 291 L CB 0.723 42.763 42.059 -0.032 0.000 1.247 291 L HN 0.513 nan 8.230 nan 0.000 0.421 292 Y N 3.919 124.017 120.300 -0.336 0.000 2.331 292 Y HA 0.496 5.063 4.550 0.029 0.000 0.338 292 Y C -0.106 175.572 175.900 -0.370 0.000 0.976 292 Y CA -0.445 57.382 58.100 -0.455 0.000 1.137 292 Y CB 1.349 39.141 38.460 -1.112 0.000 1.172 292 Y HN 0.316 nan 8.280 nan 0.000 0.478 293 L N 5.445 126.646 121.223 -0.037 0.000 2.322 293 L HA 0.595 4.953 4.340 0.029 0.000 0.281 293 L C -0.738 176.146 176.870 0.023 0.000 1.014 293 L CA -0.683 54.063 54.840 -0.157 0.000 0.815 293 L CB 1.771 43.664 42.059 -0.277 0.000 1.247 293 L HN 0.560 nan 8.230 nan 0.000 0.421 294 I N 3.289 123.848 120.570 -0.018 0.000 2.465 294 I HA 0.351 4.538 4.170 0.029 0.000 0.291 294 I C -0.528 175.617 176.117 0.046 0.000 1.014 294 I CA -0.373 60.987 61.300 0.100 0.000 1.093 294 I CB 2.094 40.176 38.000 0.136 0.000 1.267 294 I HN 0.571 nan 8.210 nan 0.000 0.431 295 Q N 5.198 125.069 119.800 0.119 0.000 2.292 295 Q HA 0.219 4.577 4.340 0.029 0.000 0.270 295 Q C -0.119 175.951 176.000 0.115 0.000 1.024 295 Q CA -0.459 55.392 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 0.850 nan 8.270 nan 0.000 0.447 296 D N 1.916 122.368 120.400 0.086 0.000 4.312 296 D HA -0.363 4.294 4.640 0.029 0.000 0.345 296 D C 0.384 176.734 176.300 0.082 0.000 0.718 296 D CA 2.995 57.044 54.000 0.081 0.000 1.584 296 D CB -0.982 39.860 40.800 0.069 0.000 0.871 296 D HN 0.606 nan 8.370 nan 0.000 0.448 297 T N -1.274 113.328 114.554 0.079 0.000 3.144 297 T HA 0.222 4.590 4.350 0.029 0.000 0.290 297 T C -0.033 174.705 174.700 0.063 0.000 0.966 297 T CA -0.461 61.677 62.100 0.062 0.000 0.907 297 T CB 0.622 69.509 68.868 0.031 0.000 1.152 297 T HN 0.234 nan 8.240 nan 0.000 0.532 298 K N 2.006 122.461 120.400 0.092 0.000 2.240 298 K HA 0.610 4.948 4.320 0.029 0.000 0.271 298 K C -0.942 175.740 176.600 0.137 0.000 1.018 298 K CA -0.439 55.884 56.287 0.059 0.000 0.874 298 K CB 2.205 34.751 32.500 0.076 0.000 1.098 298 K HN -0.032 nan 8.250 nan 0.000 0.458 299 V N 4.432 124.397 119.914 0.085 0.000 2.427 299 V HA 0.300 4.438 4.120 0.029 0.000 0.286 299 V C -0.917 175.265 176.094 0.147 0.000 1.034 299 V CA -0.711 61.711 62.300 0.203 0.000 0.893 299 V CB 0.495 32.475 31.823 0.261 0.000 0.982 299 V HN 0.555 nan 8.190 nan 0.000 0.452 300 Y N 2.850 123.168 120.300 0.029 0.000 2.429 300 Y HA 0.704 5.268 4.550 0.023 0.000 0.342 300 Y C -0.006 175.613 175.900 -0.468 0.000 1.004 300 Y CA -0.911 57.109 58.100 -0.134 0.000 1.075 300 Y CB 2.171 40.584 38.460 -0.078 0.000 1.214 300 Y HN 0.323 nan 8.280 nan 0.000 0.455 301 V N 4.302 123.682 119.914 -0.891 0.000 2.588 301 V HA 0.490 4.627 4.120 0.029 0.000 0.304 301 V C -1.091 174.492 176.094 -0.852 0.000 1.042 301 V CA -1.063 60.623 62.300 -1.025 0.000 0.877 301 V CB 1.369 32.252 31.823 -1.567 0.000 0.996 301 V HN 0.507 nan 8.190 nan 0.000 0.425 302 F N 3.904 123.668 119.950 -0.309 0.000 2.546 302 F HA 0.674 5.216 4.527 0.025 0.000 0.320 302 F C -0.024 175.736 175.800 -0.066 0.000 1.076 302 F CA -0.813 57.125 58.000 -0.104 0.000 0.928 302 F CB 1.644 40.661 39.000 0.029 0.000 1.189 302 F HN 0.180 nan 8.300 nan 0.000 0.465 303 L N 1.051 122.394 121.223 0.200 0.000 2.357 303 L HA 0.428 4.785 4.340 0.029 0.000 0.273 303 L C 0.796 177.837 176.870 0.284 0.000 1.080 303 L CA -0.396 54.538 54.840 0.156 0.000 0.803 303 L CB 1.501 43.621 42.059 0.102 0.000 1.174 303 L HN 0.810 nan 8.230 nan 0.000 0.443 304 T N -3.067 111.659 114.554 0.286 0.000 3.269 304 T HA 0.192 4.559 4.350 0.029 0.000 0.269 304 T C 0.992 175.884 174.700 0.321 0.000 0.993 304 T CA -0.549 61.807 62.100 0.427 0.000 0.909 304 T CB 0.192 69.359 68.868 0.499 0.000 1.115 304 T HN 0.348 nan 8.240 nan 0.000 0.543 305 K N 2.538 123.043 120.400 0.175 0.000 1.963 305 K HA 0.239 4.576 4.320 0.029 0.000 0.216 305 K C 1.417 178.002 176.600 -0.025 0.000 1.045 305 K CA 1.446 57.787 56.287 0.090 0.000 0.954 305 K CB -0.701 31.828 32.500 0.048 0.000 0.732 305 K HN 0.493 nan 8.250 nan 0.000 0.442 306 G N -0.682 108.073 108.800 -0.074 0.000 4.160 306 G HA2 0.529 4.506 3.960 0.029 0.000 0.341 306 G HA3 0.529 4.506 3.960 0.029 0.000 0.341 306 G C -0.147 174.629 174.900 -0.207 0.000 1.510 306 G CA -0.027 44.978 45.100 -0.158 0.000 1.011 306 G HN 0.537 nan 8.290 nan 0.000 0.491 307 G N 0.757 109.371 108.800 -0.309 0.000 2.587 307 G HA2 -0.057 3.920 3.960 0.029 0.000 0.212 307 G HA3 -0.057 3.920 3.960 0.029 0.000 0.212 307 G C -0.999 173.644 174.900 -0.427 0.000 1.327 307 G CA -0.820 43.977 45.100 -0.505 0.000 0.898 307 G HN 0.644 nan 8.290 nan 0.000 0.551 308 Y N 0.711 120.886 120.300 -0.209 0.000 2.352 308 Y HA 0.693 5.259 4.550 0.027 0.000 0.339 308 Y C 0.818 176.760 175.900 0.070 0.000 0.992 308 Y CA -0.653 57.378 58.100 -0.115 0.000 1.100 308 Y CB 2.156 40.346 38.460 -0.449 0.000 1.192 308 Y HN 0.614 nan 8.280 nan 0.000 0.458 309 T N 4.293 119.069 114.554 0.369 0.000 2.824 309 T HA 0.337 4.704 4.350 0.029 0.000 0.282 309 T C -0.725 174.128 174.700 0.255 0.000 0.993 309 T CA -0.689 61.575 62.100 0.273 0.000 0.967 309 T CB 1.452 70.396 68.868 0.126 0.000 0.960 309 T HN 0.408 nan 8.240 nan 0.000 0.441 310 L N 4.638 125.939 121.223 0.130 0.000 2.455 310 L HA 0.304 4.661 4.340 0.029 0.000 0.272 310 L C -0.003 176.786 176.870 -0.136 0.000 1.174 310 L CA 0.181 54.871 54.840 -0.249 0.000 0.869 310 L CB 0.254 42.220 42.059 -0.154 0.000 1.130 310 L HN 0.486 nan 8.230 nan 0.000 0.474 311 V N 4.764 124.549 119.914 -0.216 0.000 2.924 311 V HA 0.064 4.202 4.120 0.029 0.000 0.305 311 V C 0.496 176.640 176.094 0.083 0.000 1.073 311 V CA -0.474 61.787 62.300 -0.065 0.000 1.098 311 V CB 1.054 32.791 31.823 -0.143 0.000 1.000 311 V HN 0.935 nan 8.190 nan 0.000 0.484 312 N N 1.964 120.717 118.700 0.088 0.000 2.430 312 N HA 0.475 5.233 4.740 0.029 0.000 0.265 312 N C 0.581 176.125 175.510 0.057 0.000 1.100 312 N CA 1.088 54.178 53.050 0.067 0.000 0.961 312 N CB 0.949 39.453 38.487 0.029 0.000 1.075 312 N HN 0.939 nan 8.380 nan 0.000 0.478 313 G N 1.727 110.520 108.800 -0.011 0.000 2.367 313 G HA2 -0.191 3.787 3.960 0.029 0.000 0.181 313 G HA3 -0.191 3.787 3.960 0.029 0.000 0.181 313 G C -0.701 173.979 174.900 -0.367 0.000 1.000 313 G CA -0.498 44.489 45.100 -0.188 0.000 0.693 313 G HN 0.496 nan 8.290 nan 0.000 0.480 314 Y N 2.215 122.420 120.300 -0.158 0.000 2.376 314 Y HA 0.596 5.162 4.550 0.027 0.000 0.325 314 Y C -1.541 174.185 175.900 -0.290 0.000 1.199 314 Y CA -2.031 55.922 58.100 -0.245 0.000 1.206 314 Y CB 1.079 39.364 38.460 -0.292 0.000 1.229 314 Y HN -0.018 nan 8.280 nan 0.000 0.480 315 P HA 0.244 nan 4.420 nan 0.000 0.278 315 P C -1.349 175.744 177.300 -0.345 0.000 1.238 315 P CA -0.538 62.245 63.100 -0.529 0.000 0.794 315 P CB 1.445 32.400 31.700 -1.240 0.000 0.955 316 K N 1.520 121.761 120.400 -0.264 0.000 2.281 316 K HA 0.415 4.753 4.320 0.029 0.000 0.242 316 K C 0.368 176.906 176.600 -0.103 0.000 0.971 316 K CA -0.946 55.203 56.287 -0.231 0.000 0.834 316 K CB 1.608 33.919 32.500 -0.316 0.000 1.181 316 K HN 0.312 nan 8.250 nan 0.000 0.435 317 R N 1.746 122.198 120.500 -0.079 0.000 2.590 317 R HA 0.003 4.360 4.340 0.029 0.000 0.274 317 R C 1.246 177.555 176.300 0.014 0.000 1.061 317 R CA -0.018 56.063 56.100 -0.031 0.000 1.081 317 R CB 0.380 30.656 30.300 -0.040 0.000 0.984 317 R HN 0.565 nan 8.270 nan 0.000 0.448 318 L N 3.386 124.636 121.223 0.045 0.000 1.989 318 L HA -0.239 4.118 4.340 0.029 0.000 0.211 318 L C 2.207 179.119 176.870 0.069 0.000 1.071 318 L CA 2.181 57.077 54.840 0.093 0.000 0.749 318 L CB -0.574 41.549 42.059 0.107 0.000 0.890 318 L HN 0.736 nan 8.230 nan 0.000 0.431 319 E N 0.201 120.404 120.200 0.004 0.000 2.086 319 E HA -0.345 4.022 4.350 0.029 0.000 0.205 319 E C 2.256 178.844 176.600 -0.021 0.000 1.027 319 E CA 2.406 58.779 56.400 -0.045 0.000 0.830 319 E CB -0.428 29.229 29.700 -0.071 0.000 0.751 319 E HN 0.533 nan 8.360 nan 0.000 0.456 320 K N -0.542 119.850 120.400 -0.014 0.000 2.296 320 K HA -0.157 4.181 4.320 0.029 0.000 0.200 320 K C 1.785 178.393 176.600 0.014 0.000 1.048 320 K CA 1.494 57.772 56.287 -0.014 0.000 0.966 320 K CB 0.081 32.559 32.500 -0.037 0.000 0.754 320 K HN 0.147 nan 8.250 nan 0.000 0.466 321 E N 0.197 120.430 120.200 0.055 0.000 2.152 321 E HA 0.077 4.444 4.350 0.029 0.000 0.195 321 E C 1.502 178.175 176.600 0.121 0.000 0.934 321 E CA 0.414 56.877 56.400 0.105 0.000 0.869 321 E CB 0.185 29.984 29.700 0.166 0.000 0.842 321 E HN 0.254 nan 8.360 nan 0.000 0.472 322 L N -0.109 121.201 121.223 0.146 0.000 2.640 322 L HA 0.469 4.826 4.340 0.029 0.000 0.230 322 L C 0.945 178.000 176.870 0.307 0.000 1.123 322 L CA -0.024 54.904 54.840 0.147 0.000 0.900 322 L CB 0.294 42.417 42.059 0.107 0.000 1.146 322 L HN 0.366 nan 8.230 nan 0.000 0.484 323 G N 0.328 109.251 108.800 0.206 0.000 2.587 323 G HA2 -0.171 3.807 3.960 0.029 0.000 0.212 323 G HA3 -0.171 3.807 3.960 0.029 0.000 0.212 323 G C -0.587 174.206 174.900 -0.178 0.000 1.327 323 G CA -0.189 44.973 45.100 0.104 0.000 0.898 323 G HN 0.140 nan 8.290 nan 0.000 0.551 324 S N 0.899 116.214 115.700 -0.641 0.000 2.536 324 S HA 0.775 5.263 4.470 0.029 0.000 0.271 324 S C -2.802 170.911 174.600 -1.478 0.000 1.134 324 S CA -0.189 57.354 58.200 -1.095 0.000 0.897 324 S CB 2.245 65.096 63.200 -0.583 0.000 1.094 324 S HN 0.776 nan 8.310 nan 0.000 0.473 325 P HA 0.236 nan 4.420 nan 0.000 0.269 325 P C -2.343 174.569 177.300 -0.647 0.000 1.209 325 P CA -1.129 61.199 63.100 -1.287 0.000 0.776 325 P CB -0.020 30.779 31.700 -1.502 0.000 0.876 326 P HA -0.038 nan 4.420 nan 0.000 0.269 326 P C 0.625 177.841 177.300 -0.140 0.000 1.376 326 P CA 0.410 63.379 63.100 -0.219 0.000 0.775 326 P CB -0.253 31.362 31.700 -0.141 0.000 1.345 327 V N -4.491 115.333 119.914 -0.150 0.000 3.273 327 V HA 0.230 4.368 4.120 0.029 0.000 0.208 327 V C 0.834 176.882 176.094 -0.076 0.000 1.464 327 V CA -0.142 62.115 62.300 -0.072 0.000 1.270 327 V CB -0.183 31.648 31.823 0.014 0.000 1.161 327 V HN -0.179 nan 8.190 nan 0.000 0.512 328 I N 0.849 121.356 120.570 -0.105 0.000 2.793 328 I HA 0.627 4.815 4.170 0.029 0.000 0.313 328 I C 0.220 176.220 176.117 -0.196 0.000 0.998 328 I CA -0.216 61.028 61.300 -0.093 0.000 1.140 328 I CB 1.758 39.751 38.000 -0.011 0.000 1.327 328 I HN 0.030 nan 8.210 nan 0.000 0.491 329 S N 3.837 119.452 115.700 -0.142 0.000 2.594 329 S HA 0.533 5.021 4.470 0.029 0.000 0.322 329 S C -0.423 174.097 174.600 -0.132 0.000 1.085 329 S CA -0.593 57.512 58.200 -0.159 0.000 1.116 329 S CB 0.108 63.246 63.200 -0.103 0.000 0.979 329 S HN 0.305 nan 8.310 nan 0.000 0.465 330 L N 3.951 125.061 121.223 -0.187 0.000 2.367 330 L HA 0.296 4.653 4.340 0.029 0.000 0.275 330 L C 1.288 178.128 176.870 -0.050 0.000 1.129 330 L CA 0.013 54.786 54.840 -0.111 0.000 0.839 330 L CB 0.559 42.526 42.059 -0.155 0.000 1.133 330 L HN 0.666 nan 8.230 nan 0.000 0.453 331 E N 2.454 122.652 120.200 -0.004 0.000 2.465 331 E HA 0.309 4.676 4.350 0.029 0.000 0.209 331 E C -0.006 176.618 176.600 0.041 0.000 0.951 331 E CA 0.124 56.532 56.400 0.013 0.000 0.997 331 E CB 1.437 31.147 29.700 0.018 0.000 1.025 331 E HN 0.671 nan 8.360 nan 0.000 0.500 332 A N 0.488 123.344 122.820 0.060 0.000 2.601 332 A HA 0.581 4.919 4.320 0.029 0.000 0.291 332 A C -1.283 176.368 177.584 0.112 0.000 1.075 332 A CA -0.509 51.579 52.037 0.084 0.000 0.671 332 A CB 1.590 20.639 19.000 0.082 0.000 1.277 332 A HN -0.046 nan 8.150 nan 0.000 0.417 333 V N 0.340 120.330 119.914 0.126 0.000 2.960 333 V HA 0.465 4.602 4.120 0.029 0.000 0.315 333 V C -0.257 175.927 176.094 0.149 0.000 1.087 333 V CA -0.303 62.091 62.300 0.157 0.000 0.982 333 V CB 2.199 34.120 31.823 0.164 0.000 1.039 333 V HN 1.013 nan 8.190 nan 0.000 0.437 334 D N 1.056 121.558 120.400 0.169 0.000 2.431 334 D HA 0.474 5.131 4.640 0.029 0.000 0.235 334 D C 0.292 176.694 176.300 0.169 0.000 0.980 334 D CA 1.153 55.254 54.000 0.169 0.000 0.912 334 D CB 0.948 41.866 40.800 0.196 0.000 1.056 334 D HN 0.668 nan 8.370 nan 0.000 0.494 335 A N -0.376 122.547 122.820 0.171 0.000 2.588 335 A HA 0.848 5.185 4.320 0.029 0.000 0.290 335 A C -1.644 176.033 177.584 0.155 0.000 1.136 335 A CA -0.071 52.076 52.037 0.184 0.000 0.681 335 A CB 1.736 20.868 19.000 0.221 0.000 1.282 335 A HN 0.164 nan 8.150 nan 0.000 0.421 336 A N -0.376 122.564 122.820 0.200 0.000 2.594 336 A HA 0.832 5.169 4.320 0.029 0.000 0.296 336 A C -1.183 176.549 177.584 0.247 0.000 1.056 336 A CA -0.022 52.077 52.037 0.104 0.000 0.693 336 A CB 0.602 19.686 19.000 0.140 0.000 1.278 336 A HN 2.317 nan 8.150 nan 0.000 0.408 337 F N -0.840 119.110 119.950 -0.000 0.000 2.693 337 F HA 0.812 5.356 4.527 0.028 0.000 0.309 337 F C -1.634 174.157 175.800 -0.014 0.000 1.129 337 F CA -1.191 56.843 58.000 0.056 0.000 0.948 337 F CB 1.411 40.449 39.000 0.063 0.000 1.315 337 F HN 0.464 nan 8.300 nan 0.000 0.447 338 V N 1.853 121.924 119.914 0.262 0.000 2.532 338 V HA 0.304 4.442 4.120 0.029 0.000 0.294 338 V C -0.427 175.836 176.094 0.281 0.000 1.036 338 V CA -0.860 61.525 62.300 0.142 0.000 0.876 338 V CB 1.283 33.170 31.823 0.106 0.000 1.012 338 V HN 1.194 nan 8.190 nan 0.000 0.432 339 c N 6.121 124.886 118.600 0.275 0.000 2.657 339 c HA 0.307 4.894 4.570 0.029 0.000 0.404 339 c C -1.832 172.363 174.090 0.176 0.000 1.291 339 c CA -0.703 55.753 56.329 0.211 0.000 2.218 339 c CB 0.269 42.872 42.510 0.155 0.000 2.687 339 c HN 0.639 nan 8.230 nan 0.000 0.634 340 P HA 0.130 nan 4.420 nan 0.000 0.261 340 P C 0.794 178.167 177.300 0.122 0.000 1.165 340 P CA 2.157 65.338 63.100 0.135 0.000 0.759 340 P CB 0.114 31.879 31.700 0.108 0.000 0.772 341 G N 1.669 110.547 108.800 0.131 0.000 2.189 341 G HA2 -0.283 3.695 3.960 0.029 0.000 0.267 341 G HA3 -0.283 3.695 3.960 0.029 0.000 0.267 341 G C 0.523 175.511 174.900 0.147 0.000 0.975 341 G CA 0.466 45.637 45.100 0.118 0.000 0.644 341 G HN 0.773 nan 8.290 nan 0.000 0.537 342 S N -0.558 115.245 115.700 0.172 0.000 2.654 342 S HA 0.682 5.169 4.470 0.029 0.000 0.283 342 S C 1.473 176.217 174.600 0.240 0.000 1.180 342 S CA 0.687 58.980 58.200 0.154 0.000 1.021 342 S CB 1.473 64.724 63.200 0.086 0.000 1.018 342 S HN 1.133 nan 8.310 nan 0.000 0.532 343 S N 2.257 118.046 115.700 0.149 0.000 2.523 343 S HA 0.320 4.807 4.470 0.029 0.000 0.217 343 S C 0.487 174.893 174.600 -0.322 0.000 0.996 343 S CA -0.382 57.838 58.200 0.033 0.000 0.921 343 S CB -0.079 63.245 63.200 0.206 0.000 0.829 343 S HN 0.636 nan 8.310 nan 0.000 0.495 344 R N 1.708 122.087 120.500 -0.200 0.000 2.288 344 R HA 0.352 4.710 4.340 0.029 0.000 0.330 344 R C -0.827 175.261 176.300 -0.353 0.000 1.069 344 R CA -0.436 55.510 56.100 -0.256 0.000 0.941 344 R CB 0.356 30.497 30.300 -0.266 0.000 0.998 344 R HN 0.302 nan 8.270 nan 0.000 0.452 345 L N 4.121 125.024 121.223 -0.534 0.000 2.319 345 L HA 0.227 4.584 4.340 0.029 0.000 0.280 345 L C -0.927 175.498 176.870 -0.743 0.000 1.099 345 L CA -0.105 54.298 54.840 -0.729 0.000 0.828 345 L CB 0.570 42.036 42.059 -0.989 0.000 1.150 345 L HN 0.535 nan 8.230 nan 0.000 0.442 346 H N 5.369 123.922 119.070 -0.862 0.000 2.504 346 H HA 0.575 5.148 4.556 0.029 0.000 0.322 346 H C -0.643 174.226 175.328 -0.766 0.000 1.055 346 H CA -0.157 55.387 56.048 -0.841 0.000 1.231 346 H CB 1.493 30.414 29.762 -1.401 0.000 1.417 346 H HN 0.714 nan 8.280 nan 0.000 0.472 347 I N 3.423 123.738 120.570 -0.425 0.000 2.569 347 I HA 0.454 4.641 4.170 0.029 0.000 0.296 347 I C -1.150 174.947 176.117 -0.032 0.000 1.028 347 I CA -0.778 60.368 61.300 -0.256 0.000 1.082 347 I CB 1.030 38.804 38.000 -0.376 0.000 1.264 347 I HN 0.532 nan 8.210 nan 0.000 0.429 348 M N 6.696 126.317 119.600 0.035 0.000 2.602 348 M HA 0.782 5.279 4.480 0.029 0.000 0.312 348 M C -1.035 175.399 176.300 0.223 0.000 1.181 348 M CA -0.415 54.910 55.300 0.041 0.000 0.910 348 M CB 2.327 34.877 32.600 -0.084 0.000 1.723 348 M HN 0.584 nan 8.290 nan 0.000 0.459 349 A N 1.635 124.619 122.820 0.274 0.000 2.466 349 A HA 0.769 5.106 4.320 0.029 0.000 0.284 349 A C 0.041 177.776 177.584 0.252 0.000 1.049 349 A CA -0.052 52.169 52.037 0.307 0.000 0.760 349 A CB 0.473 19.736 19.000 0.438 0.000 1.274 349 A HN 1.316 nan 8.150 nan 0.000 0.412 350 G N 2.603 111.533 108.800 0.217 0.000 2.550 350 G HA2 -0.282 3.695 3.960 0.029 0.000 0.277 350 G HA3 -0.282 3.695 3.960 0.029 0.000 0.277 350 G C 0.727 175.765 174.900 0.229 0.000 1.190 350 G CA 0.813 46.022 45.100 0.181 0.000 0.971 350 G HN 2.016 nan 8.290 nan 0.000 0.559 351 R N 0.637 121.246 120.500 0.182 0.000 2.449 351 R HA 0.334 4.691 4.340 0.029 0.000 0.262 351 R C 0.260 176.779 176.300 0.365 0.000 1.006 351 R CA -0.120 56.123 56.100 0.238 0.000 1.104 351 R CB 0.146 30.494 30.300 0.080 0.000 1.206 351 R HN 0.350 nan 8.270 nan 0.000 0.538 352 R N 1.119 121.693 120.500 0.124 0.000 2.637 352 R HA 0.401 4.758 4.340 0.029 0.000 0.291 352 R C -1.108 174.724 176.300 -0.781 0.000 0.963 352 R CA -1.221 54.640 56.100 -0.398 0.000 0.901 352 R CB 1.787 31.566 30.300 -0.868 0.000 1.160 352 R HN 0.095 nan 8.270 nan 0.000 0.457 353 L N 1.952 122.520 121.223 -1.092 0.000 2.365 353 L HA 0.655 5.012 4.340 0.029 0.000 0.273 353 L C -1.395 175.024 176.870 -0.752 0.000 1.000 353 L CA -0.410 53.827 54.840 -1.004 0.000 0.819 353 L CB 1.576 42.837 42.059 -1.330 0.000 1.284 353 L HN 0.502 nan 8.230 nan 0.000 0.418 354 W N 4.880 126.019 121.300 -0.269 0.000 3.029 354 W HA 0.502 5.180 4.660 0.029 0.000 0.339 354 W C -1.345 174.964 176.519 -0.349 0.000 1.198 354 W CA -0.803 56.402 57.345 -0.234 0.000 1.148 354 W CB 1.906 31.304 29.460 -0.104 0.000 1.451 354 W HN 0.709 nan 8.180 nan 0.000 0.564 355 W N 2.756 123.883 121.300 -0.288 0.000 2.957 355 W HA 0.636 5.313 4.660 0.028 0.000 0.336 355 W C -2.092 174.112 176.519 -0.525 0.000 1.087 355 W CA -1.283 55.658 57.345 -0.673 0.000 1.235 355 W CB 0.585 29.547 29.460 -0.831 0.000 1.399 355 W HN 0.398 nan 8.180 nan 0.000 0.480 356 L N 1.075 122.101 121.223 -0.328 0.000 2.409 356 L HA 0.691 5.048 4.340 0.029 0.000 0.255 356 L C -1.056 175.684 176.870 -0.216 0.000 1.027 356 L CA -0.738 53.838 54.840 -0.439 0.000 0.834 356 L CB 2.184 43.752 42.059 -0.817 0.000 1.426 356 L HN 0.322 nan 8.230 nan 0.000 0.411 357 D N 0.529 120.828 120.400 -0.168 0.000 2.193 357 D HA 0.373 5.030 4.640 0.029 0.000 0.244 357 D C 0.479 176.590 176.300 -0.315 0.000 1.064 357 D CA -0.191 53.711 54.000 -0.164 0.000 0.845 357 D CB 2.117 42.907 40.800 -0.018 0.000 1.148 357 D HN 0.749 nan 8.370 nan 0.000 0.464 358 L N 3.196 124.101 121.223 -0.531 0.000 2.395 358 L HA 0.001 4.358 4.340 0.029 0.000 0.218 358 L C 2.185 178.843 176.870 -0.353 0.000 1.130 358 L CA 0.691 55.112 54.840 -0.698 0.000 0.826 358 L CB 0.056 41.154 42.059 -1.602 0.000 0.941 358 L HN 0.277 nan 8.230 nan 0.000 0.451 359 K N -0.794 119.524 120.400 -0.137 0.000 2.228 359 K HA 0.013 4.351 4.320 0.029 0.000 0.202 359 K C 1.997 178.635 176.600 0.064 0.000 1.051 359 K CA 0.892 57.246 56.287 0.112 0.000 0.960 359 K CB 0.029 32.631 32.500 0.170 0.000 0.743 359 K HN 0.127 nan 8.250 nan 0.000 0.458 360 S N 0.505 116.203 115.700 -0.005 0.000 2.522 360 S HA 0.049 4.537 4.470 0.029 0.000 0.227 360 S C 1.188 175.790 174.600 0.004 0.000 0.986 360 S CA 0.476 58.675 58.200 -0.002 0.000 0.929 360 S CB -0.171 63.012 63.200 -0.029 0.000 0.769 360 S HN 0.605 nan 8.310 nan 0.000 0.529 361 G N 1.852 110.655 108.800 0.005 0.000 2.596 361 G HA2 -0.311 3.666 3.960 0.029 0.000 0.295 361 G HA3 -0.311 3.666 3.960 0.029 0.000 0.295 361 G C 0.896 175.809 174.900 0.022 0.000 1.240 361 G CA 0.194 45.314 45.100 0.034 0.000 0.985 361 G HN 0.836 nan 8.290 nan 0.000 0.555 362 A N -1.016 121.824 122.820 0.033 0.000 2.235 362 A HA 0.327 4.664 4.320 0.029 0.000 0.208 362 A C 1.922 179.513 177.584 0.012 0.000 1.172 362 A CA 2.132 54.186 52.037 0.029 0.000 0.786 362 A CB -0.105 18.905 19.000 0.017 0.000 0.804 362 A HN 0.577 nan 8.150 nan 0.000 0.479 363 Q N 0.041 119.844 119.800 0.005 0.000 2.212 363 Q HA 0.466 4.823 4.340 0.029 0.000 0.213 363 Q C 0.392 176.385 176.000 -0.012 0.000 0.874 363 Q CA 0.422 56.220 55.803 -0.008 0.000 0.965 363 Q CB 0.099 28.833 28.738 -0.007 0.000 1.074 363 Q HN 0.550 nan 8.270 nan 0.000 0.473 364 A N 0.179 123.000 122.820 0.002 0.000 2.407 364 A HA 0.446 4.783 4.320 0.029 0.000 0.248 364 A C -0.032 177.574 177.584 0.035 0.000 1.082 364 A CA -0.136 51.892 52.037 -0.016 0.000 0.785 364 A CB 0.488 19.461 19.000 -0.044 0.000 1.020 364 A HN 0.175 nan 8.150 nan 0.000 0.489 365 T N 2.964 117.485 114.554 -0.056 0.000 2.821 365 T HA 0.321 4.688 4.350 0.029 0.000 0.307 365 T C -0.950 173.669 174.700 -0.135 0.000 1.034 365 T CA -0.015 62.038 62.100 -0.078 0.000 0.953 365 T CB -0.039 68.736 68.868 -0.155 0.000 0.968 365 T HN 0.520 nan 8.240 nan 0.000 0.462 366 W N 3.113 124.161 121.300 -0.420 0.000 2.368 366 W HA 0.312 4.989 4.660 0.027 0.000 0.316 366 W C 0.587 176.884 176.519 -0.370 0.000 1.375 366 W CA -0.627 56.433 57.345 -0.474 0.000 1.261 366 W CB -0.369 28.681 29.460 -0.682 0.000 1.298 366 W HN 0.376 nan 8.180 nan 0.000 0.539 367 T N 3.584 117.893 114.554 -0.408 0.000 2.767 367 T HA 0.163 4.530 4.350 0.029 0.000 0.288 367 T C -0.172 174.496 174.700 -0.054 0.000 0.963 367 T CA -0.696 61.163 62.100 -0.402 0.000 1.019 367 T CB 1.047 69.278 68.868 -1.061 0.000 0.923 367 T HN 0.312 nan 8.240 nan 0.000 0.468 368 E N 3.276 123.509 120.200 0.055 0.000 2.338 368 E HA 0.427 4.794 4.350 0.029 0.000 0.272 368 E C -0.885 175.658 176.600 -0.095 0.000 1.029 368 E CA -0.386 55.926 56.400 -0.146 0.000 0.872 368 E CB 0.523 30.128 29.700 -0.159 0.000 1.015 368 E HN 0.486 nan 8.360 nan 0.000 0.417 369 L N 5.400 126.533 121.223 -0.150 0.000 2.333 369 L HA 0.582 4.940 4.340 0.029 0.000 0.263 369 L C -2.170 174.662 176.870 -0.063 0.000 1.014 369 L CA -2.204 52.616 54.840 -0.033 0.000 0.820 369 L CB 2.055 44.140 42.059 0.043 0.000 1.352 369 L HN 0.555 nan 8.230 nan 0.000 0.421 370 P HA 0.325 nan 4.420 nan 0.000 0.282 370 P C -1.816 175.628 177.300 0.240 0.000 1.259 370 P CA -0.264 62.909 63.100 0.121 0.000 0.826 370 P CB 1.349 33.099 31.700 0.083 0.000 1.064 371 W N 1.889 123.160 121.300 -0.049 0.000 3.464 371 W HA 0.276 4.953 4.660 0.028 0.000 0.292 371 W C -2.856 173.648 176.519 -0.025 0.000 1.262 371 W CA -2.030 55.294 57.345 -0.035 0.000 1.202 371 W CB -0.240 29.200 29.460 -0.034 0.000 1.334 371 W HN 0.201 nan 8.180 nan 0.000 0.561 372 P HA 0.046 nan 4.420 nan 0.000 0.253 372 P C 0.086 176.980 177.300 -0.676 0.000 1.260 372 P CA 0.821 63.704 63.100 -0.361 0.000 0.800 372 P CB 0.330 31.872 31.700 -0.263 0.000 1.162 373 H N 0.240 118.644 119.070 -1.110 0.000 2.488 373 H HA 0.276 4.850 4.556 0.029 0.000 0.347 373 H C 0.603 175.263 175.328 -1.113 0.000 1.174 373 H CA -0.223 55.132 56.048 -1.156 0.000 1.307 373 H CB 1.999 30.889 29.762 -1.452 0.000 1.517 373 H HN 0.086 nan 8.280 nan 0.000 0.554 374 E N 0.381 120.268 120.200 -0.521 0.000 2.399 374 E HA 0.047 4.414 4.350 0.029 0.000 0.205 374 E C -0.090 176.398 176.600 -0.186 0.000 0.906 374 E CA 0.165 56.392 56.400 -0.288 0.000 0.998 374 E CB 0.942 30.530 29.700 -0.186 0.000 1.002 374 E HN 0.210 nan 8.360 nan 0.000 0.501 375 K N 0.689 120.912 120.400 -0.295 0.000 2.550 375 K HA 0.397 4.734 4.320 0.029 0.000 0.252 375 K C -2.013 174.335 176.600 -0.419 0.000 0.943 375 K CA -0.515 55.638 56.287 -0.223 0.000 0.806 375 K CB 2.227 34.624 32.500 -0.172 0.000 1.289 375 K HN -0.098 nan 8.250 nan 0.000 0.435 376 V N 3.493 123.378 119.914 -0.049 0.000 2.925 376 V HA 0.373 4.511 4.120 0.029 0.000 0.311 376 V C -0.737 175.511 176.094 0.257 0.000 1.104 376 V CA -0.501 61.856 62.300 0.094 0.000 0.954 376 V CB 2.278 34.205 31.823 0.173 0.000 1.022 376 V HN 0.942 nan 8.190 nan 0.000 0.427 377 D N 2.636 123.226 120.400 0.316 0.000 2.355 377 D HA 0.346 5.004 4.640 0.029 0.000 0.206 377 D C 0.532 176.960 176.300 0.212 0.000 1.010 377 D CA 1.273 55.423 54.000 0.250 0.000 0.875 377 D CB 1.060 41.990 40.800 0.215 0.000 0.966 377 D HN 0.752 nan 8.370 nan 0.000 0.512 378 G N -0.759 108.177 108.800 0.226 0.000 2.523 378 G HA2 0.633 4.611 3.960 0.029 0.000 0.291 378 G HA3 0.633 4.611 3.960 0.029 0.000 0.291 378 G C -1.852 173.193 174.900 0.241 0.000 1.450 378 G CA -0.142 45.091 45.100 0.222 0.000 0.790 378 G HN 0.173 nan 8.290 nan 0.000 0.496 379 A N -0.781 122.194 122.820 0.258 0.000 2.574 379 A HA 0.882 5.219 4.320 0.029 0.000 0.297 379 A C -1.925 175.818 177.584 0.263 0.000 1.062 379 A CA -0.567 51.626 52.037 0.260 0.000 0.686 379 A CB 2.091 21.308 19.000 0.361 0.000 1.285 379 A HN 2.094 nan 8.150 nan 0.000 0.403 380 L N 1.104 122.439 121.223 0.187 0.000 2.464 380 L HA 0.789 5.147 4.340 0.029 0.000 0.266 380 L C -1.344 175.596 176.870 0.117 0.000 0.965 380 L CA -0.208 54.760 54.840 0.214 0.000 0.833 380 L CB 1.747 43.948 42.059 0.237 0.000 1.296 380 L HN 1.095 nan 8.230 nan 0.000 0.405 381 c N 7.830 126.513 118.600 0.139 0.000 2.383 381 c HA 0.894 5.481 4.570 0.029 0.000 0.330 381 c C -0.462 173.723 174.090 0.158 0.000 1.168 381 c CA -0.500 55.867 56.329 0.062 0.000 1.374 381 c CB 0.070 42.614 42.510 0.056 0.000 2.014 381 c HN 0.972 nan 8.230 nan 0.000 0.439 382 M N 3.204 122.897 119.600 0.155 0.000 2.644 382 M HA 0.571 5.069 4.480 0.029 0.000 0.273 382 M C -0.240 176.138 176.300 0.131 0.000 1.253 382 M CA -0.485 54.908 55.300 0.156 0.000 0.852 382 M CB 1.616 34.320 32.600 0.174 0.000 1.708 382 M HN 0.359 nan 8.290 nan 0.000 0.471 383 E N 1.042 121.308 120.200 0.110 0.000 2.076 383 E HA -0.013 4.354 4.350 0.029 0.000 0.190 383 E C -0.068 176.588 176.600 0.093 0.000 0.979 383 E CA 1.082 57.534 56.400 0.086 0.000 0.807 383 E CB 0.153 29.896 29.700 0.072 0.000 0.761 383 E HN 0.636 nan 8.360 nan 0.000 0.454 384 K N 2.012 122.472 120.400 0.100 0.000 2.168 384 K HA 0.206 4.544 4.320 0.029 0.000 0.258 384 K C -2.404 174.274 176.600 0.130 0.000 1.010 384 K CA -1.598 54.744 56.287 0.092 0.000 0.929 384 K CB 0.067 32.611 32.500 0.073 0.000 0.998 384 K HN -0.204 nan 8.250 nan 0.000 0.479 385 P HA -0.008 nan 4.420 nan 0.000 0.272 385 P C -1.039 176.307 177.300 0.076 0.000 1.240 385 P CA -0.468 62.736 63.100 0.173 0.000 0.791 385 P CB 0.516 32.288 31.700 0.119 0.000 0.978 386 L N 1.076 122.256 121.223 -0.071 0.000 2.298 386 L HA 0.626 4.983 4.340 0.029 0.000 0.284 386 L C 0.460 177.207 176.870 -0.205 0.000 1.013 386 L CA 0.678 55.327 54.840 -0.318 0.000 0.824 386 L CB 0.342 41.819 42.059 -0.969 0.000 1.221 386 L HN 0.903 nan 8.230 nan 0.000 0.418 387 G N 5.385 114.134 108.800 -0.084 0.000 2.693 387 G HA2 -0.203 3.775 3.960 0.029 0.000 0.226 387 G HA3 -0.203 3.775 3.960 0.029 0.000 0.226 387 G C -1.877 173.026 174.900 0.005 0.000 1.354 387 G CA -0.179 44.904 45.100 -0.029 0.000 0.873 387 G HN 0.591 nan 8.290 nan 0.000 0.562 388 P HA -0.024 nan 4.420 nan 0.000 0.217 388 P C 0.479 177.797 177.300 0.031 0.000 1.150 388 P CA 1.323 64.435 63.100 0.021 0.000 0.832 388 P CB -0.035 31.671 31.700 0.010 0.000 0.787 389 N N -0.102 118.623 118.700 0.041 0.000 2.404 389 N HA 0.323 5.080 4.740 0.029 0.000 0.297 389 N C -0.356 175.221 175.510 0.112 0.000 1.163 389 N CA -0.287 52.797 53.050 0.057 0.000 0.864 389 N CB 1.724 40.233 38.487 0.037 0.000 1.247 389 N HN 0.060 nan 8.380 nan 0.000 0.510 390 S N -1.759 113.994 115.700 0.088 0.000 2.571 390 S HA 0.260 4.747 4.470 0.029 0.000 0.284 390 S C 0.792 175.395 174.600 0.005 0.000 1.128 390 S CA -0.900 57.362 58.200 0.102 0.000 0.970 390 S CB 0.297 63.552 63.200 0.091 0.000 1.039 390 S HN 0.757 nan 8.310 nan 0.000 0.485 391 c N 1.356 119.915 118.600 -0.069 0.000 2.576 391 c HA 0.468 5.055 4.570 0.029 0.000 0.267 391 c C 0.993 175.013 174.090 -0.117 0.000 1.364 391 c CA -0.061 56.207 56.329 -0.103 0.000 1.723 391 c CB -2.355 40.065 42.510 -0.151 0.000 1.778 391 c HN 0.872 nan 8.230 nan 0.000 0.572 392 S N 0.018 115.650 115.700 -0.112 0.000 2.536 392 S HA 0.631 5.118 4.470 0.029 0.000 0.298 392 S C 0.459 175.013 174.600 -0.076 0.000 1.083 392 S CA 0.412 58.538 58.200 -0.123 0.000 0.995 392 S CB 1.795 64.900 63.200 -0.159 0.000 1.058 392 S HN 0.580 nan 8.310 nan 0.000 0.488 393 T N -0.910 113.601 114.554 -0.072 0.000 2.980 393 T HA 0.145 4.512 4.350 0.029 0.000 0.239 393 T C 0.887 175.570 174.700 -0.028 0.000 1.011 393 T CA 0.586 62.663 62.100 -0.039 0.000 1.171 393 T CB -0.846 68.002 68.868 -0.032 0.000 0.873 393 T HN 0.764 nan 8.240 nan 0.000 0.431 394 S N 1.255 116.937 115.700 -0.030 0.000 2.497 394 S HA 0.728 5.216 4.470 0.029 0.000 0.193 394 S C 0.218 174.814 174.600 -0.007 0.000 1.360 394 S CA -0.520 57.674 58.200 -0.010 0.000 1.204 394 S CB 0.444 63.645 63.200 0.001 0.000 1.171 394 S HN 1.022 nan 8.310 nan 0.000 0.502 395 G N 1.710 110.502 108.800 -0.014 0.000 2.338 395 G HA2 0.497 4.474 3.960 0.029 0.000 0.295 395 G HA3 0.497 4.474 3.960 0.029 0.000 0.295 395 G C -3.564 171.328 174.900 -0.013 0.000 1.461 395 G CA -0.939 44.159 45.100 -0.003 0.000 0.817 395 G HN 0.135 nan 8.290 nan 0.000 0.556 396 P HA 0.197 nan 4.420 nan 0.000 0.274 396 P C -0.369 176.899 177.300 -0.053 0.000 1.231 396 P CA -0.237 62.865 63.100 0.005 0.000 0.790 396 P CB 1.000 32.722 31.700 0.037 0.000 0.951 397 N N 0.810 119.469 118.700 -0.069 0.000 2.513 397 N HA 0.383 5.141 4.740 0.029 0.000 0.274 397 N C -0.564 174.768 175.510 -0.298 0.000 1.189 397 N CA -0.486 52.416 53.050 -0.247 0.000 0.975 397 N CB 0.317 38.626 38.487 -0.297 0.000 1.157 397 N HN 0.327 nan 8.380 nan 0.000 0.465 398 L N 2.593 123.554 121.223 -0.437 0.000 2.406 398 L HA 0.447 4.804 4.340 0.029 0.000 0.270 398 L C -1.891 174.782 176.870 -0.329 0.000 0.982 398 L CA -0.619 54.007 54.840 -0.358 0.000 0.843 398 L CB 0.206 42.070 42.059 -0.326 0.000 1.225 398 L HN 0.479 nan 8.230 nan 0.000 0.412 399 Y N 4.904 125.184 120.300 -0.033 0.000 2.457 399 Y HA 0.757 5.324 4.550 0.029 0.000 0.333 399 Y C -0.341 175.604 175.900 0.075 0.000 1.119 399 Y CA -0.752 57.389 58.100 0.068 0.000 1.143 399 Y CB 1.809 40.303 38.460 0.056 0.000 1.230 399 Y HN 0.421 nan 8.280 nan 0.000 0.469 400 L N 4.463 125.905 121.223 0.364 0.000 2.431 400 L HA 0.610 4.968 4.340 0.029 0.000 0.266 400 L C -0.904 176.203 176.870 0.395 0.000 0.978 400 L CA -0.848 54.177 54.840 0.308 0.000 0.822 400 L CB 2.145 44.331 42.059 0.211 0.000 1.310 400 L HN 0.600 nan 8.230 nan 0.000 0.409 401 I N -1.180 119.582 120.570 0.320 0.000 2.846 401 I HA 0.598 4.785 4.170 0.029 0.000 0.307 401 I C -0.948 175.395 176.117 0.377 0.000 1.053 401 I CA -0.548 60.924 61.300 0.287 0.000 1.050 401 I CB 2.442 40.540 38.000 0.163 0.000 1.239 401 I HN 0.644 nan 8.210 nan 0.000 0.439 402 H N 2.719 121.922 119.070 0.221 0.000 3.287 402 H HA 0.339 4.912 4.556 0.028 0.000 0.330 402 H C 0.278 175.681 175.328 0.126 0.000 1.064 402 H CA 0.395 56.565 56.048 0.203 0.000 1.544 402 H CB 1.361 31.301 29.762 0.296 0.000 1.918 402 H HN 1.157 nan 8.280 nan 0.000 0.477 403 G N 5.896 114.606 108.800 -0.150 0.000 2.620 403 G HA2 -0.318 3.659 3.960 0.029 0.000 0.315 403 G HA3 -0.318 3.659 3.960 0.029 0.000 0.315 403 G C -1.532 173.307 174.900 -0.102 0.000 1.179 403 G CA 0.347 45.335 45.100 -0.187 0.000 0.971 403 G HN 0.556 nan 8.290 nan 0.000 0.544 404 P HA 0.178 nan 4.420 nan 0.000 0.267 404 P C 0.131 177.367 177.300 -0.106 0.000 1.289 404 P CA 0.353 63.395 63.100 -0.097 0.000 0.866 404 P CB 0.034 31.682 31.700 -0.086 0.000 1.309 405 N N 0.345 118.985 118.700 -0.100 0.000 2.466 405 N HA 0.478 5.235 4.740 0.029 0.000 0.294 405 N C -1.067 174.268 175.510 -0.290 0.000 1.129 405 N CA -0.681 52.231 53.050 -0.231 0.000 0.931 405 N CB 1.231 39.542 38.487 -0.293 0.000 1.193 405 N HN -0.089 nan 8.380 nan 0.000 0.500 406 L N 2.120 123.096 121.223 -0.413 0.000 2.381 406 L HA 0.521 4.878 4.340 0.029 0.000 0.274 406 L C -1.860 174.793 176.870 -0.363 0.000 0.988 406 L CA -0.534 54.165 54.840 -0.234 0.000 0.824 406 L CB 0.611 42.611 42.059 -0.097 0.000 1.263 406 L HN 0.491 nan 8.230 nan 0.000 0.410 407 Y N 3.478 123.895 120.300 0.194 0.000 2.468 407 Y HA 0.682 5.249 4.550 0.028 0.000 0.342 407 Y C -0.086 175.874 175.900 0.100 0.000 1.021 407 Y CA -0.476 57.707 58.100 0.138 0.000 1.079 407 Y CB 2.026 40.656 38.460 0.285 0.000 1.226 407 Y HN 0.698 nan 8.280 nan 0.000 0.460 408 c N 3.031 121.623 118.600 -0.013 0.000 2.482 408 c HA 0.722 5.309 4.570 0.029 0.000 0.317 408 c C -1.497 172.311 174.090 -0.470 0.000 1.197 408 c CA -0.940 55.264 56.329 -0.208 0.000 1.432 408 c CB -0.444 41.943 42.510 -0.205 0.000 2.062 408 c HN 0.764 nan 8.230 nan 0.000 0.471 409 Y N 4.320 124.526 120.300 -0.157 0.000 2.446 409 Y HA 0.510 5.077 4.550 0.029 0.000 0.345 409 Y C 1.494 177.286 175.900 -0.180 0.000 0.984 409 Y CA -0.883 57.155 58.100 -0.104 0.000 1.058 409 Y CB 1.298 39.733 38.460 -0.042 0.000 1.220 409 Y HN 0.555 nan 8.280 nan 0.000 0.455 410 R N 0.840 121.320 120.500 -0.035 0.000 2.092 410 R HA -0.038 4.319 4.340 0.029 0.000 0.231 410 R C -0.444 175.708 176.300 -0.248 0.000 1.119 410 R CA 1.203 57.154 56.100 -0.250 0.000 0.970 410 R CB -0.421 29.605 30.300 -0.456 0.000 0.864 410 R HN 0.871 nan 8.270 nan 0.000 0.440 411 H N -4.441 114.633 119.070 0.007 0.000 2.969 411 H HA 0.042 4.615 4.556 0.029 0.000 0.304 411 H C 0.836 176.141 175.328 -0.038 0.000 1.400 411 H CA -0.707 55.322 56.048 -0.032 0.000 1.182 411 H CB 0.149 29.897 29.762 -0.024 0.000 1.865 411 H HN -0.193 nan 8.280 nan 0.000 0.512 412 V N -1.945 117.992 119.914 0.038 0.000 2.439 412 V HA -0.281 3.856 4.120 0.029 0.000 0.253 412 V C 1.317 177.373 176.094 -0.063 0.000 1.074 412 V CA 2.429 64.690 62.300 -0.066 0.000 1.076 412 V CB -0.462 31.282 31.823 -0.131 0.000 0.664 412 V HN 0.739 nan 8.190 nan 0.000 0.461 413 D N 0.060 120.358 120.400 -0.171 0.000 2.183 413 D HA -0.103 4.554 4.640 0.029 0.000 0.203 413 D C 2.141 178.437 176.300 -0.007 0.000 0.969 413 D CA 1.381 55.272 54.000 -0.182 0.000 0.842 413 D CB -0.087 40.467 40.800 -0.410 0.000 0.957 413 D HN 0.517 nan 8.370 nan 0.000 0.484 414 K N 0.430 120.952 120.400 0.204 0.000 2.366 414 K HA -0.054 4.283 4.320 0.029 0.000 0.198 414 K C 2.003 178.775 176.600 0.286 0.000 1.044 414 K CA -0.035 56.427 56.287 0.292 0.000 0.973 414 K CB 0.121 32.850 32.500 0.382 0.000 0.767 414 K HN 0.041 nan 8.250 nan 0.000 0.475 415 L N 1.375 122.656 121.223 0.096 0.000 2.044 415 L HA -0.114 4.244 4.340 0.029 0.000 0.205 415 L C 1.467 178.325 176.870 -0.020 0.000 1.075 415 L CA 1.709 56.391 54.840 -0.263 0.000 0.747 415 L CB -0.392 41.444 42.059 -0.372 0.000 0.903 415 L HN 0.081 nan 8.230 nan 0.000 0.435 416 N N 0.384 119.100 118.700 0.026 0.000 2.142 416 N HA -0.076 4.681 4.740 0.029 0.000 0.186 416 N C 1.726 177.277 175.510 0.068 0.000 1.023 416 N CA 1.503 54.590 53.050 0.060 0.000 0.852 416 N CB -0.504 38.003 38.487 0.033 0.000 0.998 416 N HN 0.502 nan 8.380 nan 0.000 0.424 417 A N 0.370 123.230 122.820 0.067 0.000 2.167 417 A HA 0.344 4.681 4.320 0.029 0.000 0.214 417 A C 0.994 178.623 177.584 0.076 0.000 1.151 417 A CA 0.294 52.370 52.037 0.065 0.000 0.735 417 A CB -0.410 18.627 19.000 0.061 0.000 0.802 417 A HN 0.269 nan 8.150 nan 0.000 0.467 418 A N 0.263 123.147 122.820 0.107 0.000 2.492 418 A HA 0.369 4.707 4.320 0.029 0.000 0.254 418 A C 1.030 178.637 177.584 0.039 0.000 1.091 418 A CA 0.003 52.101 52.037 0.101 0.000 0.768 418 A CB 0.202 19.323 19.000 0.201 0.000 1.028 418 A HN 0.489 nan 8.150 nan 0.000 0.498 419 K N 1.638 122.047 120.400 0.016 0.000 2.067 419 K HA 0.007 4.345 4.320 0.029 0.000 0.203 419 K C 0.249 176.822 176.600 -0.046 0.000 1.048 419 K CA 0.836 57.116 56.287 -0.012 0.000 0.954 419 K CB -0.021 32.474 32.500 -0.009 0.000 0.737 419 K HN 0.718 nan 8.250 nan 0.000 0.444 420 N N -0.084 118.588 118.700 -0.047 0.000 2.545 420 N HA 0.339 5.096 4.740 0.029 0.000 0.289 420 N C -0.811 174.634 175.510 -0.108 0.000 1.279 420 N CA -0.629 52.369 53.050 -0.086 0.000 0.824 420 N CB 1.075 39.525 38.487 -0.062 0.000 1.395 420 N HN -0.118 nan 8.380 nan 0.000 0.526 421 L N 1.527 122.647 121.223 -0.171 0.000 2.371 421 L HA 0.407 4.764 4.340 0.029 0.000 0.272 421 L C -1.771 175.054 176.870 -0.075 0.000 1.124 421 L CA -1.367 53.342 54.840 -0.219 0.000 0.816 421 L CB 0.270 42.111 42.059 -0.363 0.000 1.129 421 L HN 0.269 nan 8.230 nan 0.000 0.448 422 P HA 0.094 nan 4.420 nan 0.000 0.274 422 P C -0.874 176.464 177.300 0.064 0.000 1.246 422 P CA -0.623 62.454 63.100 -0.039 0.000 0.795 422 P CB 0.435 32.036 31.700 -0.165 0.000 1.006 423 Q N 2.335 122.147 119.800 0.019 0.000 2.271 423 Q HA 0.152 4.509 4.340 0.029 0.000 0.273 423 Q C -1.993 174.014 176.000 0.011 0.000 1.051 423 Q CA -1.206 54.611 55.803 0.024 0.000 0.901 423 Q CB -0.319 28.415 28.738 -0.007 0.000 1.174 423 Q HN 0.263 nan 8.270 nan 0.000 0.385 424 P HA 0.122 nan 4.420 nan 0.000 0.276 424 P C -0.959 176.254 177.300 -0.146 0.000 1.252 424 P CA -0.401 62.590 63.100 -0.181 0.000 0.802 424 P CB 1.059 32.565 31.700 -0.322 0.000 1.035 425 Q N 0.560 120.252 119.800 -0.179 0.000 2.359 425 Q HA 0.397 4.755 4.340 0.029 0.000 0.275 425 Q C 0.188 176.101 176.000 -0.145 0.000 1.082 425 Q CA -0.856 54.875 55.803 -0.120 0.000 0.849 425 Q CB 1.373 30.065 28.738 -0.077 0.000 1.377 425 Q HN 0.377 nan 8.270 nan 0.000 0.452 426 R N 0.650 121.079 120.500 -0.118 0.000 2.389 426 R HA 0.165 4.523 4.340 0.029 0.000 0.295 426 R C 0.839 177.055 176.300 -0.140 0.000 1.075 426 R CA -0.129 55.896 56.100 -0.125 0.000 1.005 426 R CB 0.422 30.654 30.300 -0.113 0.000 0.987 426 R HN 0.363 nan 8.270 nan 0.000 0.452 427 V N 2.082 121.907 119.914 -0.148 0.000 2.871 427 V HA -0.194 3.943 4.120 0.029 0.000 0.256 427 V C 2.232 178.198 176.094 -0.214 0.000 1.082 427 V CA 2.119 64.323 62.300 -0.161 0.000 1.105 427 V CB -0.284 31.455 31.823 -0.140 0.000 0.713 427 V HN 0.840 nan 8.190 nan 0.000 0.473 428 S N 0.494 116.065 115.700 -0.214 0.000 2.383 428 S HA -0.242 4.246 4.470 0.029 0.000 0.227 428 S C 2.019 176.453 174.600 -0.277 0.000 1.026 428 S CA 1.262 59.301 58.200 -0.269 0.000 0.981 428 S CB -0.402 62.671 63.200 -0.211 0.000 0.818 428 S HN 0.487 nan 8.310 nan 0.000 0.472 429 R N 1.652 122.034 120.500 -0.196 0.000 2.083 429 R HA -0.039 4.318 4.340 0.029 0.000 0.237 429 R C 2.146 178.343 176.300 -0.172 0.000 1.137 429 R CA 1.712 57.717 56.100 -0.158 0.000 0.951 429 R CB -0.907 29.324 30.300 -0.115 0.000 0.851 429 R HN 0.635 nan 8.270 nan 0.000 0.434 430 L N -1.244 119.873 121.223 -0.175 0.000 2.622 430 L HA 0.128 4.485 4.340 0.029 0.000 0.233 430 L C 1.096 177.816 176.870 -0.250 0.000 1.156 430 L CA 1.380 56.141 54.840 -0.133 0.000 0.866 430 L CB -0.134 41.857 42.059 -0.114 0.000 0.980 430 L HN 0.086 nan 8.230 nan 0.000 0.448 431 L N 0.692 121.587 121.223 -0.547 0.000 2.769 431 L HA 0.458 4.816 4.340 0.029 0.000 0.240 431 L C 1.102 177.021 176.870 -1.586 0.000 1.163 431 L CA 0.154 54.326 54.840 -1.113 0.000 0.962 431 L CB -0.176 41.321 42.059 -0.936 0.000 1.258 431 L HN 0.528 nan 8.230 nan 0.000 0.513 432 G N 0.190 108.452 108.800 -0.896 0.000 2.333 432 G HA2 -0.239 3.738 3.960 0.029 0.000 0.296 432 G HA3 -0.239 3.738 3.960 0.029 0.000 0.296 432 G C 0.077 174.711 174.900 -0.444 0.000 1.059 432 G CA 0.219 44.984 45.100 -0.558 0.000 1.050 432 G HN 0.356 nan 8.290 nan 0.000 0.508 433 c N -0.989 117.420 118.600 -0.319 0.000 2.522 433 c HA 0.934 5.521 4.570 0.029 0.000 0.301 433 c C 1.007 175.056 174.090 -0.069 0.000 2.987 433 c CA 0.065 56.266 56.329 -0.214 0.000 1.903 433 c CB 1.309 43.674 42.510 -0.241 0.000 2.744 433 c HN 0.651 nan 8.230 nan 0.000 0.376 434 T N -0.655 113.871 114.554 -0.047 0.000 2.824 434 T HA 0.424 4.791 4.350 0.029 0.000 0.282 434 T C -0.477 174.248 174.700 0.042 0.000 0.993 434 T CA 0.083 62.229 62.100 0.077 0.000 0.967 434 T CB 0.789 69.703 68.868 0.078 0.000 0.960 434 T HN 0.737 nan 8.240 nan 0.000 0.441 435 H N 0.000 119.032 119.070 -0.064 0.000 2.539 435 H HA 0.000 4.573 4.556 0.029 0.000 0.296 435 H CA 0.000 56.020 56.048 -0.046 0.000 1.023 435 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 435 H HN 0.000 nan 8.280 nan 0.000 0.496