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 3mx0_1_A DATA FIRST_RESID 27 DATA SEQUENCE KEVVLLDFAA AGGELGWLTH PYGKGWDLMQ NIMNDMPIYM YSVcNVMSGD DATA SEQUENCE QDNWLRTNWV YRGEAERIFI ELKFTVRDcN SFPGGASScK ETFNLYYAES DATA SEQUENCE DLDYGTNFQK RLFTKIDTIA PDEITVSSDF EARHVKLNVE ERSVGPLTRK DATA SEQUENCE GFYLAFQDIG AcVALLSVRV YYKKcPELLQ GLAHFPETIA GSDAPSLATV DATA SEQUENCE AGTcVDHAVV PPXXEEPRMH cAVDGEWLVP IGQcLcQAGY EKVEDAcQAc DATA SEQUENCE SPGFFKFEAS ESPcLEcPEH TLPSPEGATS cEcEEGFFRA PQDPASMPcT DATA SEQUENCE RPPSAPHYLT AVGMGAKVEL RWTPPQDSGG REDIVYSVTc EQcWPXSGEc DATA SEQUENCE GPcEASVRYS EPPHGLTRTS VTVSDLEPHM NYTFTVEARN GVSGLVTSRS DATA SEQUENCE FRTASVSIN 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.501 176.600 -0.165 0.000 0.988 27 K CA 0.000 56.227 56.287 -0.099 0.000 0.838 27 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 28 E N 0.564 120.682 120.200 -0.137 0.000 2.221 28 E HA 0.683 5.034 4.350 0.001 0.000 0.268 28 E C -1.152 175.311 176.600 -0.228 0.000 0.933 28 E CA -1.122 55.168 56.400 -0.184 0.000 0.809 28 E CB 2.517 32.258 29.700 0.068 0.000 1.190 28 E HN 0.257 nan 8.360 nan 0.000 0.406 29 V N 2.584 122.232 119.914 -0.444 0.000 2.483 29 V HA 0.229 4.350 4.120 0.001 0.000 0.297 29 V C -0.605 175.347 176.094 -0.236 0.000 1.027 29 V CA -0.786 61.249 62.300 -0.441 0.000 0.855 29 V CB 1.773 33.120 31.823 -0.793 0.000 0.995 29 V HN 0.427 nan 8.190 nan 0.000 0.424 30 V N 6.707 126.612 119.914 -0.015 0.000 2.465 30 V HA 0.321 4.441 4.120 0.001 0.000 0.279 30 V C 0.782 176.963 176.094 0.146 0.000 1.045 30 V CA -0.276 62.092 62.300 0.114 0.000 0.938 30 V CB 1.529 33.403 31.823 0.084 0.000 0.986 30 V HN 0.740 nan 8.190 nan 0.000 0.467 31 L N 5.212 126.561 121.223 0.210 0.000 2.667 31 L HA 0.467 4.808 4.340 0.001 0.000 0.232 31 L C -0.333 176.633 176.870 0.160 0.000 1.138 31 L CA 0.276 55.215 54.840 0.165 0.000 0.921 31 L CB 0.411 42.592 42.059 0.204 0.000 1.180 31 L HN 0.498 nan 8.230 nan 0.000 0.487 32 L N 0.181 121.513 121.223 0.181 0.000 3.976 32 L HA 0.341 4.681 4.340 0.001 0.000 0.253 32 L C -2.290 174.709 176.870 0.214 0.000 1.011 32 L CA -0.372 54.600 54.840 0.221 0.000 1.069 32 L CB 1.378 43.601 42.059 0.274 0.000 1.791 32 L HN 0.052 nan 8.230 nan 0.000 0.481 33 D N 3.211 123.742 120.400 0.218 0.000 2.668 33 D HA 0.194 4.834 4.640 0.001 0.000 0.247 33 D C 0.632 177.072 176.300 0.233 0.000 1.268 33 D CA -0.196 53.928 54.000 0.206 0.000 0.842 33 D CB 0.134 41.005 40.800 0.117 0.000 1.399 33 D HN 0.399 nan 8.370 nan 0.000 0.530 34 F N 3.190 123.235 119.950 0.160 0.000 2.115 34 F HA -0.196 4.331 4.527 0.001 0.000 0.300 34 F C 1.982 177.787 175.800 0.009 0.000 1.092 34 F CA 2.089 60.112 58.000 0.039 0.000 1.245 34 F CB 0.107 39.151 39.000 0.072 0.000 0.995 34 F HN 0.375 nan 8.300 nan 0.000 0.481 35 A N 0.942 124.029 122.820 0.444 0.000 1.873 35 A HA -0.300 4.021 4.320 0.001 0.000 0.219 35 A C 2.167 179.798 177.584 0.078 0.000 1.269 35 A CA 2.562 54.760 52.037 0.268 0.000 0.671 35 A CB -1.790 17.328 19.000 0.197 0.000 0.842 35 A HN 0.661 nan 8.150 nan 0.000 0.460 36 A N -1.191 121.659 122.820 0.051 0.000 2.327 36 A HA 0.553 4.874 4.320 0.001 0.000 0.228 36 A C 1.497 179.053 177.584 -0.048 0.000 1.275 36 A CA 0.922 52.964 52.037 0.008 0.000 0.875 36 A CB -0.778 18.236 19.000 0.023 0.000 0.925 36 A HN 1.225 nan 8.150 nan 0.000 0.493 37 A N -0.731 122.012 122.820 -0.128 0.000 2.359 37 A HA 0.441 4.762 4.320 0.001 0.000 0.240 37 A C 1.599 179.032 177.584 -0.252 0.000 1.306 37 A CA 0.536 52.456 52.037 -0.195 0.000 0.898 37 A CB -1.226 17.603 19.000 -0.285 0.000 0.956 37 A HN 1.605 nan 8.150 nan 0.000 0.497 38 G N -0.431 108.261 108.800 -0.181 0.000 2.439 38 G HA2 0.055 4.015 3.960 0.001 0.000 0.305 38 G HA3 0.055 4.015 3.960 0.001 0.000 0.305 38 G C 1.260 175.919 174.900 -0.403 0.000 0.966 38 G CA 0.677 45.676 45.100 -0.168 0.000 0.890 38 G HN 2.117 nan 8.290 nan 0.000 0.513 39 G N -1.129 107.317 108.800 -0.591 0.000 2.363 39 G HA2 -0.081 3.880 3.960 0.001 0.000 0.286 39 G HA3 -0.081 3.880 3.960 0.001 0.000 0.286 39 G C 0.241 174.709 174.900 -0.721 0.000 0.975 39 G CA 0.814 45.363 45.100 -0.918 0.000 1.309 39 G HN 0.996 nan 8.290 nan 0.000 0.491 40 E N -0.597 119.296 120.200 -0.511 0.000 2.743 40 E HA 0.238 4.588 4.350 0.001 0.000 0.222 40 E C 2.120 178.551 176.600 -0.281 0.000 0.959 40 E CA -0.403 55.798 56.400 -0.332 0.000 1.198 40 E CB 0.443 30.000 29.700 -0.237 0.000 1.100 40 E HN 0.439 nan 8.360 nan 0.000 0.518 41 L N 0.667 121.648 121.223 -0.403 0.000 2.034 41 L HA 0.168 4.509 4.340 0.001 0.000 0.203 41 L C 0.745 177.443 176.870 -0.286 0.000 1.074 41 L CA 1.294 55.915 54.840 -0.365 0.000 0.748 41 L CB -0.095 41.615 42.059 -0.581 0.000 0.905 41 L HN 0.323 nan 8.230 nan 0.000 0.439 42 G N 0.355 108.970 108.800 -0.309 0.000 2.402 42 G HA2 -0.254 3.706 3.960 0.001 0.000 0.206 42 G HA3 -0.254 3.706 3.960 0.001 0.000 0.206 42 G C -0.675 174.251 174.900 0.044 0.000 0.637 42 G CA -0.213 44.872 45.100 -0.024 0.000 0.974 42 G HN 0.232 nan 8.290 nan 0.000 0.308 43 W N 2.822 124.216 121.300 0.156 0.000 2.449 43 W HA 0.546 5.206 4.660 0.001 0.000 0.331 43 W C 1.029 177.629 176.519 0.135 0.000 1.119 43 W CA -1.803 55.593 57.345 0.084 0.000 1.240 43 W CB 0.875 30.303 29.460 -0.053 0.000 1.251 43 W HN 0.722 nan 8.180 nan 0.000 0.576 44 L N 3.526 124.965 121.223 0.361 0.000 2.593 44 L HA 0.017 4.358 4.340 0.001 0.000 0.287 44 L C 0.676 177.676 176.870 0.217 0.000 1.243 44 L CA 0.916 55.894 54.840 0.231 0.000 0.890 44 L CB 0.364 42.536 42.059 0.189 0.000 1.134 44 L HN 0.511 nan 8.230 nan 0.000 0.502 45 T N 1.310 115.965 114.554 0.169 0.000 2.949 45 T HA 0.570 4.921 4.350 0.001 0.000 0.287 45 T C -0.839 173.902 174.700 0.069 0.000 1.034 45 T CA -0.710 61.500 62.100 0.185 0.000 1.018 45 T CB 1.585 70.613 68.868 0.266 0.000 1.135 45 T HN 0.833 nan 8.240 nan 0.000 0.532 46 H N -0.366 118.704 119.070 -0.001 0.000 3.123 46 H HA 0.456 5.012 4.556 0.001 0.000 0.346 46 H C -3.190 172.172 175.328 0.056 0.000 1.138 46 H CA -1.195 54.786 56.048 -0.111 0.000 1.273 46 H CB 2.148 31.669 29.762 -0.403 0.000 1.926 46 H HN 0.470 nan 8.280 nan 0.000 0.524 47 P HA 0.121 nan 4.420 nan 0.000 0.284 47 P C -0.761 176.450 177.300 -0.148 0.000 1.253 47 P CA -0.243 62.542 63.100 -0.524 0.000 0.800 47 P CB 0.219 31.749 31.700 -0.284 0.000 0.961 48 Y N 2.435 122.562 120.300 -0.289 0.000 3.007 48 Y HA -0.227 4.323 4.550 0.001 0.000 0.224 48 Y C 1.862 177.732 175.900 -0.049 0.000 1.012 48 Y CA 1.357 59.388 58.100 -0.115 0.000 0.803 48 Y CB -2.139 36.258 38.460 -0.105 0.000 1.044 48 Y HN 0.830 nan 8.280 nan 0.000 0.453 49 G N -1.386 107.454 108.800 0.066 0.000 2.189 49 G HA2 -0.445 3.515 3.960 0.001 0.000 0.267 49 G HA3 -0.445 3.515 3.960 0.001 0.000 0.267 49 G C 1.062 175.997 174.900 0.059 0.000 0.975 49 G CA 0.841 45.986 45.100 0.075 0.000 0.644 49 G HN 0.893 nan 8.290 nan 0.000 0.537 50 K N 0.140 120.569 120.400 0.048 0.000 2.459 50 K HA 0.636 4.956 4.320 0.001 0.000 0.193 50 K C 2.255 178.864 176.600 0.014 0.000 1.030 50 K CA 1.584 57.887 56.287 0.025 0.000 1.026 50 K CB -0.157 32.352 32.500 0.016 0.000 0.809 50 K HN 1.284 nan 8.250 nan 0.000 0.504 51 G N -0.587 108.236 108.800 0.038 0.000 2.766 51 G HA2 0.358 4.319 3.960 0.001 0.000 0.206 51 G HA3 0.358 4.319 3.960 0.001 0.000 0.206 51 G C -0.317 174.593 174.900 0.017 0.000 2.072 51 G CA -0.404 44.701 45.100 0.009 0.000 0.798 51 G HN 0.501 nan 8.290 nan 0.000 0.703 52 W N 1.110 122.435 121.300 0.041 0.000 2.218 52 W HA 0.542 5.202 4.660 0.001 0.000 0.326 52 W C -0.299 176.216 176.519 -0.007 0.000 1.276 52 W CA 0.194 57.566 57.345 0.044 0.000 1.210 52 W CB 1.021 30.564 29.460 0.139 0.000 1.143 52 W HN 0.130 nan 8.180 nan 0.000 0.563 53 D N 1.475 121.997 120.400 0.202 0.000 2.596 53 D HA 0.299 4.939 4.640 0.001 0.000 0.234 53 D C -1.948 174.241 176.300 -0.184 0.000 1.181 53 D CA -0.750 53.242 54.000 -0.013 0.000 0.856 53 D CB 1.978 42.774 40.800 -0.006 0.000 1.498 53 D HN 0.080 nan 8.370 nan 0.000 0.446 54 L N 2.987 124.026 121.223 -0.305 0.000 2.272 54 L HA 0.540 4.881 4.340 0.001 0.000 0.289 54 L C -1.153 175.668 176.870 -0.082 0.000 1.032 54 L CA -0.366 54.263 54.840 -0.352 0.000 0.810 54 L CB 0.656 42.453 42.059 -0.437 0.000 1.205 54 L HN 0.322 nan 8.230 nan 0.000 0.422 55 M N 4.327 123.925 119.600 -0.003 0.000 2.598 55 M HA 0.481 4.962 4.480 0.001 0.000 0.317 55 M C -0.178 176.132 176.300 0.017 0.000 1.179 55 M CA -0.486 54.820 55.300 0.010 0.000 0.936 55 M CB 1.609 34.200 32.600 -0.016 0.000 1.713 55 M HN 0.728 nan 8.290 nan 0.000 0.460 56 Q N 1.093 120.844 119.800 -0.083 0.000 2.527 56 Q HA 0.751 5.092 4.340 0.001 0.000 0.220 56 Q C -0.906 174.930 176.000 -0.273 0.000 1.014 56 Q CA -0.790 54.773 55.803 -0.400 0.000 0.978 56 Q CB 2.264 30.670 28.738 -0.553 0.000 1.245 56 Q HN 0.673 nan 8.270 nan 0.000 0.513 57 N N -1.032 117.472 118.700 -0.327 0.000 5.138 57 N HA 0.120 4.861 4.740 0.001 0.000 0.189 57 N C -1.764 173.633 175.510 -0.189 0.000 1.111 57 N CA -0.452 52.480 53.050 -0.198 0.000 0.891 57 N CB 0.862 39.260 38.487 -0.148 0.000 1.562 57 N HN 0.627 nan 8.380 nan 0.000 0.570 58 I N 1.760 122.253 120.570 -0.128 0.000 2.713 58 I HA 0.596 4.767 4.170 0.001 0.000 0.300 58 I C 0.732 176.800 176.117 -0.081 0.000 1.009 58 I CA -0.207 61.033 61.300 -0.099 0.000 1.305 58 I CB 0.744 38.700 38.000 -0.073 0.000 1.430 58 I HN 0.658 nan 8.210 nan 0.000 0.546 59 M N 4.207 123.771 119.600 -0.060 0.000 2.342 59 M HA 0.173 4.653 4.480 0.001 0.000 0.276 59 M C -0.830 175.454 176.300 -0.027 0.000 1.054 59 M CA -0.224 55.049 55.300 -0.044 0.000 0.930 59 M CB 0.878 33.453 32.600 -0.042 0.000 1.929 59 M HN 0.688 nan 8.290 nan 0.000 0.492 60 N N 2.941 121.629 118.700 -0.021 0.000 2.693 60 N HA -0.198 4.542 4.740 0.001 0.000 0.249 60 N C -0.322 175.180 175.510 -0.012 0.000 1.119 60 N CA 1.909 54.952 53.050 -0.011 0.000 0.717 60 N CB -0.822 37.662 38.487 -0.004 0.000 1.071 60 N HN 0.989 nan 8.380 nan 0.000 0.555 61 D N -3.474 116.914 120.400 -0.020 0.000 2.328 61 D HA -0.221 4.419 4.640 0.001 0.000 0.167 61 D C 0.375 176.662 176.300 -0.022 0.000 1.205 61 D CA 1.602 55.590 54.000 -0.020 0.000 1.128 61 D CB -1.010 39.782 40.800 -0.013 0.000 1.157 61 D HN 0.468 nan 8.370 nan 0.000 0.468 62 M N 0.840 120.429 119.600 -0.018 0.000 2.288 62 M HA 0.374 4.854 4.480 0.001 0.000 0.334 62 M C -2.361 173.919 176.300 -0.034 0.000 1.150 62 M CA -1.396 53.895 55.300 -0.015 0.000 1.118 62 M CB 0.976 33.576 32.600 -0.001 0.000 1.501 62 M HN -0.310 nan 8.290 nan 0.000 0.462 63 P HA 0.295 nan 4.420 nan 0.000 0.276 63 P C -1.277 175.965 177.300 -0.097 0.000 1.235 63 P CA -0.145 62.900 63.100 -0.092 0.000 0.772 63 P CB 0.115 31.799 31.700 -0.027 0.000 0.871 64 I N 0.350 120.774 120.570 -0.244 0.000 2.769 64 I HA 0.619 4.789 4.170 0.001 0.000 0.298 64 I C -1.518 174.382 176.117 -0.362 0.000 1.128 64 I CA -1.243 59.974 61.300 -0.137 0.000 1.031 64 I CB 2.148 40.133 38.000 -0.025 0.000 1.235 64 I HN 0.126 nan 8.210 nan 0.000 0.423 65 Y N 5.111 125.445 120.300 0.057 0.000 2.524 65 Y HA 0.781 5.331 4.550 0.001 0.000 0.344 65 Y C 0.117 176.166 175.900 0.249 0.000 1.012 65 Y CA -0.940 57.217 58.100 0.094 0.000 1.068 65 Y CB 2.128 40.602 38.460 0.023 0.000 1.249 65 Y HN 0.618 nan 8.280 nan 0.000 0.468 66 M N 0.864 120.687 119.600 0.372 0.000 2.575 66 M HA 0.539 5.020 4.480 0.001 0.000 0.284 66 M C -2.259 174.217 176.300 0.293 0.000 1.253 66 M CA -0.956 54.541 55.300 0.327 0.000 0.861 66 M CB 2.795 35.502 32.600 0.179 0.000 1.733 66 M HN 0.678 nan 8.290 nan 0.000 0.462 67 Y N 1.727 122.070 120.300 0.072 0.000 2.478 67 Y HA 0.512 5.063 4.550 0.001 0.000 0.329 67 Y C -0.015 176.045 175.900 0.266 0.000 0.967 67 Y CA 0.047 58.198 58.100 0.086 0.000 1.255 67 Y CB 1.360 39.703 38.460 -0.194 0.000 1.103 67 Y HN 0.836 nan 8.280 nan 0.000 0.497 68 S N 2.433 118.337 115.700 0.340 0.000 2.600 68 S HA 0.887 5.357 4.470 0.001 0.000 0.300 68 S C -1.201 173.472 174.600 0.122 0.000 1.087 68 S CA -0.787 57.592 58.200 0.298 0.000 0.965 68 S CB 2.239 65.518 63.200 0.132 0.000 1.089 68 S HN 0.348 nan 8.310 nan 0.000 0.496 69 V N -0.457 119.328 119.914 -0.216 0.000 3.160 69 V HA 0.726 4.847 4.120 0.001 0.000 0.310 69 V C -0.882 175.081 176.094 -0.219 0.000 1.181 69 V CA -0.522 61.540 62.300 -0.396 0.000 1.047 69 V CB 2.264 33.473 31.823 -1.024 0.000 1.068 69 V HN 1.213 nan 8.190 nan 0.000 0.441 70 c N 2.273 120.782 118.600 -0.151 0.000 3.959 70 c HA 0.241 4.812 4.570 0.001 0.000 0.353 70 c C 0.321 174.411 174.090 -0.000 0.000 2.916 70 c CA -0.889 55.421 56.329 -0.031 0.000 1.579 70 c CB -1.217 41.306 42.510 0.022 0.000 3.028 70 c HN 0.918 nan 8.230 nan 0.000 0.342 71 N N 1.428 120.093 118.700 -0.060 0.000 3.059 71 N HA 0.017 4.758 4.740 0.001 0.000 0.321 71 N C 1.499 177.003 175.510 -0.010 0.000 1.224 71 N CA 0.478 53.509 53.050 -0.032 0.000 1.197 71 N CB 0.393 38.841 38.487 -0.065 0.000 1.453 71 N HN 0.666 nan 8.380 nan 0.000 0.544 72 V N -1.316 118.629 119.914 0.052 0.000 2.515 72 V HA -0.172 3.949 4.120 0.001 0.000 0.250 72 V C 1.750 177.850 176.094 0.011 0.000 1.058 72 V CA 1.224 63.541 62.300 0.028 0.000 1.064 72 V CB -0.232 31.640 31.823 0.083 0.000 0.675 72 V HN 0.284 nan 8.190 nan 0.000 0.461 73 M N 1.101 120.727 119.600 0.043 0.000 2.134 73 M HA 0.007 4.487 4.480 0.001 0.000 0.262 73 M C 2.355 178.661 176.300 0.010 0.000 1.076 73 M CA 1.870 57.189 55.300 0.032 0.000 1.143 73 M CB -1.501 31.127 32.600 0.046 0.000 1.346 73 M HN 0.491 nan 8.290 nan 0.000 0.421 74 S N 0.748 116.451 115.700 0.004 0.000 2.609 74 S HA 0.089 4.560 4.470 0.001 0.000 0.250 74 S C 1.556 176.154 174.600 -0.004 0.000 0.974 74 S CA 0.612 58.811 58.200 -0.001 0.000 0.962 74 S CB -1.139 62.057 63.200 -0.006 0.000 0.756 74 S HN 0.738 nan 8.310 nan 0.000 0.539 75 G N 1.968 110.764 108.800 -0.007 0.000 2.815 75 G HA2 -0.434 3.526 3.960 0.001 0.000 0.326 75 G HA3 -0.434 3.526 3.960 0.001 0.000 0.326 75 G C 0.125 175.021 174.900 -0.007 0.000 1.191 75 G CA 0.314 45.409 45.100 -0.008 0.000 0.965 75 G HN 0.755 nan 8.290 nan 0.000 0.564 76 D N 1.754 122.155 120.400 0.002 0.000 2.348 76 D HA 0.528 5.168 4.640 0.001 0.000 0.259 76 D C 0.860 177.167 176.300 0.011 0.000 1.296 76 D CA 1.059 55.065 54.000 0.009 0.000 0.931 76 D CB 0.088 40.898 40.800 0.017 0.000 1.067 76 D HN 0.557 nan 8.370 nan 0.000 0.503 77 Q N 0.368 120.171 119.800 0.005 0.000 2.838 77 Q HA 0.608 4.949 4.340 0.001 0.000 0.189 77 Q C -0.275 175.736 176.000 0.018 0.000 1.029 77 Q CA -0.400 55.401 55.803 -0.004 0.000 0.919 77 Q CB 1.219 29.933 28.738 -0.041 0.000 2.121 77 Q HN 0.722 nan 8.270 nan 0.000 0.455 78 D N -0.481 119.911 120.400 -0.013 0.000 3.521 78 D HA -0.060 4.580 4.640 0.001 0.000 0.092 78 D C -1.511 174.816 176.300 0.045 0.000 0.548 78 D CA -0.025 53.985 54.000 0.018 0.000 0.988 78 D CB -1.077 39.821 40.800 0.163 0.000 1.147 78 D HN 0.310 nan 8.370 nan 0.000 0.430 79 N N 1.640 120.291 118.700 -0.082 0.000 2.558 79 N HA 0.357 5.098 4.740 0.001 0.000 0.233 79 N C -0.702 174.911 175.510 0.172 0.000 1.038 79 N CA -0.041 53.015 53.050 0.010 0.000 0.934 79 N CB 0.185 38.532 38.487 -0.234 0.000 1.175 79 N HN 0.222 nan 8.380 nan 0.000 0.512 80 W N 1.933 123.379 121.300 0.244 0.000 2.303 80 W HA 0.459 5.119 4.660 0.001 0.000 0.334 80 W C 0.112 176.805 176.519 0.291 0.000 1.197 80 W CA -0.749 56.711 57.345 0.191 0.000 1.262 80 W CB 0.596 29.933 29.460 -0.204 0.000 1.153 80 W HN 0.190 nan 8.180 nan 0.000 0.596 81 L N 3.592 124.931 121.223 0.192 0.000 2.457 81 L HA 0.430 4.770 4.340 0.001 0.000 0.266 81 L C -0.946 175.960 176.870 0.060 0.000 0.979 81 L CA -1.143 53.589 54.840 -0.180 0.000 0.857 81 L CB 1.046 42.294 42.059 -1.351 0.000 1.213 81 L HN 0.441 nan 8.230 nan 0.000 0.418 82 R N 3.726 124.314 120.500 0.148 0.000 2.247 82 R HA 0.361 4.701 4.340 0.001 0.000 0.329 82 R C -0.366 175.940 176.300 0.009 0.000 1.014 82 R CA 0.023 56.217 56.100 0.156 0.000 0.907 82 R CB 0.686 31.167 30.300 0.302 0.000 1.146 82 R HN 0.873 nan 8.270 nan 0.000 0.499 83 T N 2.000 116.291 114.554 -0.438 0.000 2.897 83 T HA -0.148 4.202 4.350 0.001 0.000 0.304 83 T C 1.246 175.852 174.700 -0.157 0.000 1.051 83 T CA 0.029 61.386 62.100 -1.238 0.000 1.132 83 T CB 0.234 68.431 68.868 -1.119 0.000 1.066 83 T HN 0.702 nan 8.240 nan 0.000 0.518 84 N N 1.747 120.536 118.700 0.147 0.000 1.981 84 N HA -0.133 4.607 4.740 0.001 0.000 0.175 84 N C -0.230 175.630 175.510 0.582 0.000 1.109 84 N CA 0.993 54.335 53.050 0.486 0.000 0.960 84 N CB -0.591 38.211 38.487 0.526 0.000 0.989 84 N HN 0.875 nan 8.380 nan 0.000 0.534 85 W N -0.315 121.065 121.300 0.134 0.000 2.802 85 W HA 0.513 5.174 4.660 0.000 0.000 0.331 85 W C -1.690 174.692 176.519 -0.229 0.000 1.021 85 W CA -1.111 56.130 57.345 -0.173 0.000 1.259 85 W CB 1.013 30.365 29.460 -0.180 0.000 1.323 85 W HN 0.314 nan 8.180 nan 0.000 0.432 86 V N 6.839 126.322 119.914 -0.719 0.000 2.432 86 V HA 0.118 4.238 4.120 0.001 0.000 0.271 86 V C 0.011 175.307 176.094 -1.329 0.000 1.046 86 V CA -0.908 60.855 62.300 -0.896 0.000 0.945 86 V CB 0.101 31.350 31.823 -0.957 0.000 0.992 86 V HN 0.382 nan 8.190 nan 0.000 0.471 87 Y N 4.659 124.399 120.300 -0.934 0.000 2.526 87 Y HA 0.233 4.783 4.550 0.000 0.000 0.330 87 Y C 1.318 176.794 175.900 -0.706 0.000 1.156 87 Y CA -0.772 56.824 58.100 -0.841 0.000 1.419 87 Y CB 0.457 38.680 38.460 -0.395 0.000 1.250 87 Y HN 0.734 nan 8.280 nan 0.000 0.540 88 R N 3.590 123.893 120.500 -0.329 0.000 2.082 88 R HA 0.136 4.477 4.340 0.001 0.000 0.228 88 R C 1.071 177.058 176.300 -0.520 0.000 1.140 88 R CA 1.806 57.710 56.100 -0.327 0.000 0.920 88 R CB -0.778 29.440 30.300 -0.138 0.000 0.828 88 R HN 1.158 nan 8.270 nan 0.000 0.430 89 G N -0.722 107.676 108.800 -0.670 0.000 2.508 89 G HA2 -0.334 3.627 3.960 0.001 0.000 0.220 89 G HA3 -0.334 3.627 3.960 0.001 0.000 0.220 89 G C 0.307 174.972 174.900 -0.392 0.000 1.287 89 G CA 0.241 44.912 45.100 -0.714 0.000 0.916 89 G HN 0.520 nan 8.290 nan 0.000 0.574 90 E N 0.626 120.594 120.200 -0.387 0.000 2.208 90 E HA 0.348 4.698 4.350 0.001 0.000 0.193 90 E C 1.616 177.963 176.600 -0.422 0.000 0.988 90 E CA 0.696 56.920 56.400 -0.292 0.000 0.828 90 E CB -0.111 29.507 29.700 -0.136 0.000 0.763 90 E HN 1.398 nan 8.360 nan 0.000 0.478 91 A N 1.627 123.937 122.820 -0.850 0.000 2.561 91 A HA -0.074 4.247 4.320 0.001 0.000 0.234 91 A C 0.491 177.867 177.584 -0.347 0.000 1.055 91 A CA 0.309 51.842 52.037 -0.838 0.000 0.756 91 A CB 0.178 18.441 19.000 -1.228 0.000 0.986 91 A HN 0.339 nan 8.150 nan 0.000 0.505 92 E N 0.298 120.371 120.200 -0.212 0.000 2.467 92 E HA 0.115 4.466 4.350 0.001 0.000 0.213 92 E C 0.546 177.079 176.600 -0.111 0.000 0.823 92 E CA 0.054 56.374 56.400 -0.134 0.000 1.233 92 E CB 0.465 30.106 29.700 -0.098 0.000 1.233 92 E HN 0.719 nan 8.360 nan 0.000 0.585 93 R N 2.315 122.777 120.500 -0.063 0.000 2.451 93 R HA 0.394 4.735 4.340 0.001 0.000 0.307 93 R C -0.906 175.460 176.300 0.111 0.000 0.965 93 R CA -0.519 55.570 56.100 -0.018 0.000 0.865 93 R CB 0.704 31.039 30.300 0.059 0.000 1.174 93 R HN 0.085 nan 8.270 nan 0.000 0.455 94 I N 0.310 120.875 120.570 -0.008 0.000 2.577 94 I HA 0.547 4.718 4.170 0.001 0.000 0.305 94 I C -1.257 174.968 176.117 0.180 0.000 0.986 94 I CA -0.949 60.410 61.300 0.098 0.000 1.189 94 I CB 1.489 39.395 38.000 -0.157 0.000 1.355 94 I HN 0.516 nan 8.210 nan 0.000 0.476 95 F N 5.226 125.141 119.950 -0.057 0.000 2.382 95 F HA 0.534 5.061 4.527 0.001 0.000 0.361 95 F C -0.079 175.878 175.800 0.262 0.000 1.109 95 F CA -0.704 57.324 58.000 0.046 0.000 1.031 95 F CB 1.458 40.372 39.000 -0.143 0.000 1.234 95 F HN 0.269 nan 8.300 nan 0.000 0.445 96 I N 3.442 124.109 120.570 0.162 0.000 2.365 96 I HA 0.244 4.415 4.170 0.001 0.000 0.291 96 I C -0.012 176.187 176.117 0.137 0.000 1.004 96 I CA -0.241 61.138 61.300 0.131 0.000 1.311 96 I CB 1.374 39.378 38.000 0.006 0.000 1.401 96 I HN 0.557 nan 8.210 nan 0.000 0.491 97 E N 8.062 128.340 120.200 0.131 0.000 2.731 97 E HA 0.298 4.649 4.350 0.001 0.000 0.248 97 E C -1.618 175.049 176.600 0.113 0.000 1.084 97 E CA -0.672 55.793 56.400 0.108 0.000 0.776 97 E CB 0.990 30.724 29.700 0.056 0.000 1.404 97 E HN 0.470 nan 8.360 nan 0.000 0.395 98 L N 2.914 124.216 121.223 0.132 0.000 2.305 98 L HA 0.433 4.773 4.340 0.001 0.000 0.281 98 L C 0.346 177.358 176.870 0.237 0.000 1.085 98 L CA -0.177 54.742 54.840 0.132 0.000 0.813 98 L CB 0.521 42.613 42.059 0.056 0.000 1.157 98 L HN 0.115 nan 8.230 nan 0.000 0.436 99 K N 4.665 125.214 120.400 0.248 0.000 2.244 99 K HA 0.808 5.128 4.320 0.001 0.000 0.260 99 K C -1.028 175.859 176.600 0.478 0.000 0.951 99 K CA -0.485 56.007 56.287 0.341 0.000 0.826 99 K CB 1.912 34.531 32.500 0.198 0.000 1.108 99 K HN 0.632 nan 8.250 nan 0.000 0.433 100 F N -2.047 117.970 119.950 0.113 0.000 2.690 100 F HA 0.257 4.784 4.527 0.001 0.000 0.311 100 F C -0.809 175.066 175.800 0.125 0.000 1.111 100 F CA -1.209 56.866 58.000 0.124 0.000 1.003 100 F CB 1.099 40.205 39.000 0.177 0.000 1.283 100 F HN 0.396 nan 8.300 nan 0.000 0.442 101 T N 0.977 115.579 114.554 0.080 0.000 2.806 101 T HA 0.717 5.068 4.350 0.001 0.000 0.290 101 T C -0.734 173.997 174.700 0.052 0.000 0.966 101 T CA -0.653 61.440 62.100 -0.011 0.000 1.060 101 T CB 1.524 70.417 68.868 0.042 0.000 0.927 101 T HN 0.653 nan 8.240 nan 0.000 0.485 102 V N 3.558 123.468 119.914 -0.008 0.000 2.555 102 V HA 0.563 4.683 4.120 0.001 0.000 0.302 102 V C 0.309 176.474 176.094 0.119 0.000 1.038 102 V CA -1.131 61.228 62.300 0.099 0.000 0.887 102 V CB 1.762 33.631 31.823 0.077 0.000 0.991 102 V HN 0.970 nan 8.190 nan 0.000 0.434 103 R N 2.143 122.751 120.500 0.181 0.000 2.428 103 R HA 0.367 4.707 4.340 0.001 0.000 0.294 103 R C -0.425 175.979 176.300 0.174 0.000 1.000 103 R CA -0.611 55.612 56.100 0.204 0.000 0.960 103 R CB 1.163 31.640 30.300 0.296 0.000 1.076 103 R HN 0.853 nan 8.270 nan 0.000 0.475 104 D N 1.955 122.422 120.400 0.112 0.000 2.423 104 D HA -0.044 4.596 4.640 0.001 0.000 0.238 104 D C 0.201 176.538 176.300 0.061 0.000 1.142 104 D CA -0.141 53.893 54.000 0.058 0.000 0.884 104 D CB 0.888 41.697 40.800 0.016 0.000 1.199 104 D HN 0.517 nan 8.370 nan 0.000 0.438 105 c N 2.509 121.053 118.600 -0.094 0.000 2.626 105 c HA 0.154 4.725 4.570 0.001 0.000 0.266 105 c C 1.535 175.538 174.090 -0.145 0.000 1.317 105 c CA -0.320 55.827 56.329 -0.304 0.000 1.716 105 c CB -1.327 41.007 42.510 -0.294 0.000 1.819 105 c HN 0.563 nan 8.230 nan 0.000 0.578 106 N N 0.854 119.543 118.700 -0.017 0.000 2.322 106 N HA -0.027 4.714 4.740 0.001 0.000 0.181 106 N C 1.647 177.194 175.510 0.062 0.000 1.088 106 N CA 0.749 53.806 53.050 0.011 0.000 0.885 106 N CB -0.190 38.291 38.487 -0.009 0.000 1.013 106 N HN 0.552 nan 8.380 nan 0.000 0.472 107 S N -0.618 115.142 115.700 0.101 0.000 2.603 107 S HA 0.170 4.640 4.470 0.001 0.000 0.220 107 S C 0.374 175.022 174.600 0.080 0.000 0.967 107 S CA -0.281 57.936 58.200 0.029 0.000 0.920 107 S CB -0.624 62.503 63.200 -0.121 0.000 0.773 107 S HN 0.094 nan 8.310 nan 0.000 0.529 108 F N 2.480 122.378 119.950 -0.087 0.000 2.420 108 F HA 0.338 4.865 4.527 0.001 0.000 0.352 108 F C -1.269 174.506 175.800 -0.042 0.000 1.108 108 F CA -2.302 55.665 58.000 -0.056 0.000 1.162 108 F CB 1.042 40.019 39.000 -0.039 0.000 1.118 108 F HN 0.024 nan 8.300 nan 0.000 0.510 109 P HA -0.014 nan 4.420 nan 0.000 0.214 109 P C 1.780 179.117 177.300 0.062 0.000 1.167 109 P CA 0.987 64.115 63.100 0.046 0.000 0.882 109 P CB 0.052 31.754 31.700 0.004 0.000 0.777 110 G N -0.422 108.419 108.800 0.068 0.000 2.491 110 G HA2 -0.095 3.865 3.960 0.001 0.000 0.218 110 G HA3 -0.095 3.865 3.960 0.001 0.000 0.218 110 G C 1.372 176.327 174.900 0.093 0.000 1.180 110 G CA 1.485 46.627 45.100 0.071 0.000 0.774 110 G HN 0.499 nan 8.290 nan 0.000 0.562 111 G N -0.679 108.224 108.800 0.173 0.000 2.168 111 G HA2 0.078 4.038 3.960 0.001 0.000 0.263 111 G HA3 0.078 4.038 3.960 0.001 0.000 0.263 111 G C 0.686 175.598 174.900 0.021 0.000 0.977 111 G CA 0.870 46.050 45.100 0.134 0.000 0.659 111 G HN 1.694 nan 8.290 nan 0.000 0.533 112 A N 0.362 123.204 122.820 0.036 0.000 2.520 112 A HA 0.368 4.689 4.320 0.001 0.000 0.279 112 A C 1.279 178.831 177.584 -0.054 0.000 1.031 112 A CA 1.388 53.424 52.037 -0.002 0.000 0.943 112 A CB -0.120 18.888 19.000 0.014 0.000 0.899 112 A HN 1.222 nan 8.150 nan 0.000 0.508 113 S N 2.165 117.829 115.700 -0.060 0.000 3.544 113 S HA 0.135 4.605 4.470 0.001 0.000 0.227 113 S C 1.473 176.024 174.600 -0.082 0.000 1.387 113 S CA 0.513 58.657 58.200 -0.093 0.000 1.182 113 S CB -0.285 62.872 63.200 -0.072 0.000 1.243 113 S HN 1.080 nan 8.310 nan 0.000 0.467 114 S N 0.104 115.755 115.700 -0.082 0.000 2.539 114 S HA 0.066 4.536 4.470 0.001 0.000 0.221 114 S C 0.934 175.483 174.600 -0.086 0.000 0.987 114 S CA -0.488 57.673 58.200 -0.066 0.000 0.929 114 S CB -0.639 62.536 63.200 -0.042 0.000 0.832 114 S HN 0.741 nan 8.310 nan 0.000 0.492 115 c N 2.364 120.877 118.600 -0.144 0.000 2.563 115 c HA 0.806 5.376 4.570 0.001 0.000 0.358 115 c C 0.034 174.040 174.090 -0.140 0.000 1.336 115 c CA -0.768 55.452 56.329 -0.180 0.000 2.454 115 c CB 0.514 42.795 42.510 -0.382 0.000 2.448 115 c HN 0.696 nan 8.230 nan 0.000 0.670 116 K N 0.914 121.253 120.400 -0.102 0.000 2.428 116 K HA 0.565 4.886 4.320 0.001 0.000 0.279 116 K C -1.468 175.132 176.600 -0.001 0.000 1.041 116 K CA -0.518 55.739 56.287 -0.050 0.000 0.887 116 K CB 1.126 33.617 32.500 -0.015 0.000 1.535 116 K HN 0.554 nan 8.250 nan 0.000 0.417 117 E N 0.835 121.055 120.200 0.034 0.000 3.858 117 E HA 0.132 4.483 4.350 0.001 0.000 0.208 117 E C -1.352 175.314 176.600 0.110 0.000 1.041 117 E CA -0.324 56.133 56.400 0.096 0.000 1.368 117 E CB 1.329 31.066 29.700 0.062 0.000 1.176 117 E HN 0.621 nan 8.360 nan 0.000 0.448 118 T N -1.648 112.973 114.554 0.111 0.000 2.991 118 T HA 0.676 5.026 4.350 0.001 0.000 0.303 118 T C -0.622 174.158 174.700 0.133 0.000 1.015 118 T CA -0.910 61.222 62.100 0.053 0.000 1.007 118 T CB 0.507 69.376 68.868 0.003 0.000 1.034 118 T HN 0.136 nan 8.240 nan 0.000 0.446 119 F N 1.206 121.244 119.950 0.148 0.000 2.740 119 F HA 0.920 5.448 4.527 0.001 0.000 0.357 119 F C -1.002 174.881 175.800 0.138 0.000 1.141 119 F CA -1.434 56.651 58.000 0.142 0.000 1.044 119 F CB 0.794 39.928 39.000 0.224 0.000 1.430 119 F HN 0.446 nan 8.300 nan 0.000 0.518 120 N N 0.782 119.806 118.700 0.539 0.000 2.296 120 N HA 0.502 5.242 4.740 0.001 0.000 0.294 120 N C -1.914 173.878 175.510 0.471 0.000 1.033 120 N CA -0.408 52.861 53.050 0.365 0.000 0.839 120 N CB 2.048 40.776 38.487 0.401 0.000 1.395 120 N HN 0.627 nan 8.380 nan 0.000 0.479 121 L N 2.637 123.996 121.223 0.228 0.000 2.307 121 L HA 0.546 4.887 4.340 0.001 0.000 0.282 121 L C -1.107 175.876 176.870 0.188 0.000 1.051 121 L CA -0.191 54.695 54.840 0.076 0.000 0.804 121 L CB 0.155 42.182 42.059 -0.054 0.000 1.197 121 L HN 0.485 nan 8.230 nan 0.000 0.431 122 Y N 3.289 123.574 120.300 -0.025 0.000 2.857 122 Y HA 0.665 5.215 4.550 0.001 0.000 0.318 122 Y C -0.936 175.142 175.900 0.297 0.000 1.313 122 Y CA -0.839 57.397 58.100 0.227 0.000 1.117 122 Y CB 1.377 40.126 38.460 0.482 0.000 1.344 122 Y HN 0.518 nan 8.280 nan 0.000 0.525 123 Y N -0.846 119.685 120.300 0.386 0.000 2.573 123 Y HA 0.800 5.350 4.550 0.001 0.000 0.328 123 Y C -2.096 173.646 175.900 -0.263 0.000 1.170 123 Y CA -1.684 56.453 58.100 0.061 0.000 1.078 123 Y CB 0.806 39.207 38.460 -0.099 0.000 1.341 123 Y HN 0.744 nan 8.280 nan 0.000 0.459 124 A N 3.783 126.392 122.820 -0.351 0.000 2.353 124 A HA 0.610 4.930 4.320 0.001 0.000 0.299 124 A C -1.251 176.310 177.584 -0.038 0.000 1.089 124 A CA -0.847 50.885 52.037 -0.509 0.000 0.736 124 A CB 1.074 19.554 19.000 -0.867 0.000 1.195 124 A HN 0.750 nan 8.150 nan 0.000 0.447 125 E N 1.260 121.437 120.200 -0.039 0.000 2.259 125 E HA 0.459 4.810 4.350 0.001 0.000 0.281 125 E C -0.113 176.502 176.600 0.026 0.000 1.027 125 E CA -0.133 56.300 56.400 0.054 0.000 0.838 125 E CB 1.501 31.245 29.700 0.074 0.000 1.066 125 E HN 0.618 nan 8.360 nan 0.000 0.401 126 S N 2.036 117.763 115.700 0.045 0.000 2.627 126 S HA 0.306 4.776 4.470 0.001 0.000 0.283 126 S C -0.913 173.769 174.600 0.138 0.000 1.127 126 S CA -0.775 57.454 58.200 0.048 0.000 0.863 126 S CB 1.481 64.666 63.200 -0.025 0.000 1.121 126 S HN 0.375 nan 8.310 nan 0.000 0.479 127 D N 1.140 121.571 120.400 0.053 0.000 2.643 127 D HA 0.436 5.076 4.640 0.001 0.000 0.244 127 D C -0.914 175.367 176.300 -0.031 0.000 1.257 127 D CA 0.061 54.127 54.000 0.109 0.000 0.831 127 D CB 0.131 40.958 40.800 0.045 0.000 1.043 127 D HN 0.549 nan 8.370 nan 0.000 0.488 128 L N -2.597 118.437 121.223 -0.314 0.000 4.058 128 L HA 0.260 4.600 4.340 0.001 0.000 0.252 128 L C -1.169 175.000 176.870 -1.168 0.000 1.030 128 L CA -1.138 53.272 54.840 -0.716 0.000 1.351 128 L CB 0.548 42.409 42.059 -0.331 0.000 1.996 128 L HN -0.300 nan 8.230 nan 0.000 0.692 129 D N 2.502 121.781 120.400 -1.868 0.000 2.819 129 D HA -0.101 4.540 4.640 0.001 0.000 0.236 129 D C 0.323 176.341 176.300 -0.471 0.000 1.181 129 D CA 0.850 54.037 54.000 -1.355 0.000 0.855 129 D CB 0.339 40.582 40.800 -0.928 0.000 1.146 129 D HN 0.634 nan 8.370 nan 0.000 0.540 130 Y N 2.960 123.181 120.300 -0.131 0.000 2.473 130 Y HA 0.078 4.628 4.550 0.001 0.000 0.329 130 Y C 2.190 178.069 175.900 -0.036 0.000 1.207 130 Y CA -0.494 57.565 58.100 -0.067 0.000 1.266 130 Y CB 0.002 38.441 38.460 -0.035 0.000 1.091 130 Y HN 0.701 nan 8.280 nan 0.000 0.501 131 G N 1.390 110.242 108.800 0.088 0.000 2.952 131 G HA2 -0.494 3.466 3.960 0.001 0.000 0.346 131 G HA3 -0.494 3.466 3.960 0.001 0.000 0.346 131 G C 0.998 175.970 174.900 0.121 0.000 1.191 131 G CA 1.679 46.830 45.100 0.086 0.000 0.961 131 G HN 0.474 nan 8.290 nan 0.000 0.588 132 T N -2.149 112.466 114.554 0.103 0.000 3.262 132 T HA 0.399 4.750 4.350 0.001 0.000 0.300 132 T C 0.242 174.997 174.700 0.091 0.000 0.959 132 T CA 0.652 62.812 62.100 0.100 0.000 0.936 132 T CB 0.269 69.184 68.868 0.078 0.000 1.169 132 T HN 0.685 nan 8.240 nan 0.000 0.532 133 N N 1.742 120.495 118.700 0.088 0.000 2.492 133 N HA 0.415 5.156 4.740 0.001 0.000 0.260 133 N C -1.054 174.516 175.510 0.100 0.000 1.215 133 N CA -0.549 52.538 53.050 0.063 0.000 0.923 133 N CB 0.253 38.737 38.487 -0.005 0.000 1.092 133 N HN 0.475 nan 8.380 nan 0.000 0.448 134 F N 1.442 121.336 119.950 -0.093 0.000 2.599 134 F HA 0.428 4.955 4.527 0.001 0.000 0.311 134 F C -1.110 174.568 175.800 -0.204 0.000 1.076 134 F CA -0.777 57.126 58.000 -0.162 0.000 0.937 134 F CB 1.711 40.579 39.000 -0.220 0.000 1.282 134 F HN 0.416 nan 8.300 nan 0.000 0.460 135 Q N 4.081 123.369 119.800 -0.853 0.000 2.406 135 Q HA 0.302 4.642 4.340 0.001 0.000 0.244 135 Q C -0.524 175.078 176.000 -0.663 0.000 0.884 135 Q CA -0.523 55.010 55.803 -0.450 0.000 0.813 135 Q CB 1.971 30.556 28.738 -0.256 0.000 1.368 135 Q HN 0.718 nan 8.270 nan 0.000 0.439 136 K N 1.836 121.984 120.400 -0.421 0.000 1.991 136 K HA -0.218 4.102 4.320 0.001 0.000 0.212 136 K C 1.648 178.066 176.600 -0.304 0.000 1.049 136 K CA 2.152 58.044 56.287 -0.659 0.000 0.932 136 K CB -0.083 32.075 32.500 -0.571 0.000 0.717 136 K HN 0.675 nan 8.250 nan 0.000 0.441 137 R N 1.227 121.651 120.500 -0.128 0.000 2.133 137 R HA -0.165 4.176 4.340 0.001 0.000 0.247 137 R C 1.860 178.168 176.300 0.014 0.000 1.151 137 R CA 1.557 57.647 56.100 -0.017 0.000 0.971 137 R CB -0.897 29.395 30.300 -0.014 0.000 0.866 137 R HN 0.119 nan 8.270 nan 0.000 0.447 138 L N 0.511 121.729 121.223 -0.008 0.000 2.447 138 L HA -0.020 4.321 4.340 0.001 0.000 0.225 138 L C 0.492 177.334 176.870 -0.047 0.000 1.148 138 L CA 1.167 55.999 54.840 -0.014 0.000 0.808 138 L CB -0.480 41.545 42.059 -0.058 0.000 0.928 138 L HN 0.133 nan 8.230 nan 0.000 0.448 139 F N -0.639 119.205 119.950 -0.178 0.000 2.397 139 F HA 0.212 4.740 4.527 0.001 0.000 0.331 139 F C 0.930 176.732 175.800 0.004 0.000 1.090 139 F CA -0.818 57.137 58.000 -0.075 0.000 1.065 139 F CB 1.414 40.445 39.000 0.052 0.000 1.184 139 F HN -0.211 nan 8.300 nan 0.000 0.499 140 T N 0.863 115.381 114.554 -0.061 0.000 2.945 140 T HA 0.321 4.672 4.350 0.001 0.000 0.286 140 T C -0.724 173.904 174.700 -0.121 0.000 1.025 140 T CA -1.126 60.920 62.100 -0.088 0.000 1.039 140 T CB 1.880 70.612 68.868 -0.227 0.000 1.068 140 T HN 0.436 nan 8.240 nan 0.000 0.497 141 K N 1.563 121.798 120.400 -0.274 0.000 2.182 141 K HA 0.473 4.794 4.320 0.001 0.000 0.262 141 K C 0.065 176.521 176.600 -0.239 0.000 0.957 141 K CA -0.672 55.255 56.287 -0.600 0.000 0.842 141 K CB 1.020 32.997 32.500 -0.872 0.000 1.099 141 K HN 0.596 nan 8.250 nan 0.000 0.438 142 I N 1.031 121.485 120.570 -0.194 0.000 4.191 142 I HA 0.005 4.176 4.170 0.001 0.000 0.216 142 I C 0.639 176.672 176.117 -0.140 0.000 0.999 142 I CA 0.186 61.415 61.300 -0.118 0.000 1.478 142 I CB -0.077 37.861 38.000 -0.103 0.000 1.351 142 I HN 0.642 nan 8.210 nan 0.000 0.429 143 D N -0.379 119.944 120.400 -0.129 0.000 2.414 143 D HA 0.285 4.926 4.640 0.001 0.000 0.241 143 D C -1.103 175.127 176.300 -0.115 0.000 1.008 143 D CA -0.365 53.567 54.000 -0.112 0.000 1.001 143 D CB 1.684 42.427 40.800 -0.096 0.000 1.277 143 D HN 0.072 nan 8.370 nan 0.000 0.538 144 T N 2.253 116.746 114.554 -0.103 0.000 3.151 144 T HA 0.272 4.622 4.350 0.001 0.000 0.332 144 T C 0.357 174.950 174.700 -0.178 0.000 1.245 144 T CA -0.671 61.358 62.100 -0.118 0.000 1.019 144 T CB -0.356 68.470 68.868 -0.070 0.000 1.109 144 T HN 0.171 nan 8.240 nan 0.000 0.621 145 I N 2.287 122.673 120.570 -0.307 0.000 2.872 145 I HA 0.442 4.612 4.170 0.001 0.000 0.291 145 I C 0.676 176.635 176.117 -0.263 0.000 1.216 145 I CA -0.446 60.672 61.300 -0.303 0.000 1.424 145 I CB -1.068 36.631 38.000 -0.501 0.000 1.351 145 I HN 0.590 nan 8.210 nan 0.000 0.592 146 A N 6.788 129.587 122.820 -0.036 0.000 2.594 146 A HA 0.837 5.157 4.320 0.001 0.000 0.291 146 A C -2.863 174.752 177.584 0.051 0.000 1.105 146 A CA -1.262 50.789 52.037 0.024 0.000 0.694 146 A CB 1.475 20.468 19.000 -0.011 0.000 1.291 146 A HN 0.526 nan 8.150 nan 0.000 0.410 147 P HA 0.359 nan 4.420 nan 0.000 0.278 147 P C -0.677 176.589 177.300 -0.056 0.000 1.238 147 P CA 0.090 63.127 63.100 -0.105 0.000 0.794 147 P CB 0.738 32.375 31.700 -0.106 0.000 0.955 148 D N 0.994 121.354 120.400 -0.066 0.000 2.368 148 D HA 0.105 4.745 4.640 0.001 0.000 0.218 148 D C -0.221 176.062 176.300 -0.029 0.000 1.112 148 D CA 0.653 54.635 54.000 -0.029 0.000 0.834 148 D CB 0.297 41.090 40.800 -0.011 0.000 0.953 148 D HN 0.416 nan 8.370 nan 0.000 0.505 149 E N 0.714 120.885 120.200 -0.049 0.000 2.670 149 E HA 0.100 4.450 4.350 0.001 0.000 0.349 149 E C -0.944 175.641 176.600 -0.025 0.000 0.918 149 E CA -0.335 56.052 56.400 -0.022 0.000 0.774 149 E CB 1.410 31.106 29.700 -0.008 0.000 1.409 149 E HN -0.076 nan 8.360 nan 0.000 0.397 150 I N 2.891 123.462 120.570 0.002 0.000 2.441 150 I HA 0.147 4.318 4.170 0.001 0.000 0.287 150 I C 0.627 176.776 176.117 0.053 0.000 1.049 150 I CA -0.107 61.204 61.300 0.019 0.000 1.381 150 I CB 1.018 39.027 38.000 0.016 0.000 1.409 150 I HN 0.401 nan 8.210 nan 0.000 0.523 151 T N 6.301 120.907 114.554 0.087 0.000 2.738 151 T HA 0.381 4.732 4.350 0.001 0.000 0.293 151 T C 0.382 175.121 174.700 0.065 0.000 0.913 151 T CA -0.605 61.589 62.100 0.156 0.000 1.103 151 T CB 0.459 69.509 68.868 0.303 0.000 0.880 151 T HN 0.457 nan 8.240 nan 0.000 0.526 152 V N 0.721 120.646 119.914 0.017 0.000 3.193 152 V HA 0.496 4.617 4.120 0.001 0.000 0.320 152 V C 1.424 177.378 176.094 -0.233 0.000 1.112 152 V CA -0.765 61.480 62.300 -0.090 0.000 1.026 152 V CB 1.127 32.931 31.823 -0.031 0.000 1.128 152 V HN 0.809 nan 8.190 nan 0.000 0.452 153 S N 0.018 115.569 115.700 -0.248 0.000 2.488 153 S HA -0.176 4.295 4.470 0.001 0.000 0.246 153 S C 1.649 176.173 174.600 -0.127 0.000 0.992 153 S CA 1.377 59.398 58.200 -0.297 0.000 0.963 153 S CB -0.871 62.226 63.200 -0.171 0.000 0.754 153 S HN 1.350 nan 8.310 nan 0.000 0.519 154 S N 1.537 117.214 115.700 -0.038 0.000 2.468 154 S HA 0.049 4.519 4.470 0.001 0.000 0.226 154 S C 1.090 175.768 174.600 0.130 0.000 1.051 154 S CA 0.156 58.380 58.200 0.040 0.000 0.943 154 S CB -0.348 62.863 63.200 0.017 0.000 0.810 154 S HN 0.379 nan 8.310 nan 0.000 0.509 155 D N 0.715 121.229 120.400 0.189 0.000 2.371 155 D HA 0.109 4.750 4.640 0.001 0.000 0.234 155 D C 0.570 177.143 176.300 0.456 0.000 1.049 155 D CA 0.406 54.598 54.000 0.321 0.000 0.907 155 D CB -0.164 40.853 40.800 0.361 0.000 0.891 155 D HN 0.354 nan 8.370 nan 0.000 0.531 156 F N 1.255 121.234 119.950 0.048 0.000 2.289 156 F HA 0.030 4.557 4.527 0.001 0.000 0.280 156 F C 2.435 178.248 175.800 0.021 0.000 1.045 156 F CA 0.157 58.172 58.000 0.024 0.000 1.236 156 F CB -0.969 38.032 39.000 0.003 0.000 1.116 156 F HN -0.025 nan 8.300 nan 0.000 0.550 157 E N 0.741 121.078 120.200 0.229 0.000 2.136 157 E HA -0.287 4.063 4.350 0.001 0.000 0.202 157 E C 1.966 178.616 176.600 0.083 0.000 1.019 157 E CA 1.857 58.328 56.400 0.117 0.000 0.819 157 E CB -0.641 29.107 29.700 0.079 0.000 0.739 157 E HN 0.264 nan 8.360 nan 0.000 0.458 158 A N 0.776 123.654 122.820 0.097 0.000 2.067 158 A HA 0.043 4.364 4.320 0.001 0.000 0.217 158 A C 0.781 178.410 177.584 0.075 0.000 1.156 158 A CA 0.704 52.786 52.037 0.075 0.000 0.683 158 A CB -0.241 18.802 19.000 0.072 0.000 0.808 158 A HN 0.286 nan 8.150 nan 0.000 0.455 159 R N -0.459 120.089 120.500 0.079 0.000 3.157 159 R HA -0.140 4.200 4.340 0.001 0.000 0.259 159 R C -0.486 175.865 176.300 0.085 0.000 1.018 159 R CA 0.649 56.766 56.100 0.028 0.000 0.678 159 R CB -2.498 27.797 30.300 -0.009 0.000 1.225 159 R HN 0.820 nan 8.270 nan 0.000 0.408 160 H N 0.600 119.686 119.070 0.026 0.000 2.467 160 H HA 0.368 4.925 4.556 0.001 0.000 0.326 160 H C -0.156 175.193 175.328 0.036 0.000 1.094 160 H CA -0.579 55.490 56.048 0.034 0.000 1.253 160 H CB 1.199 30.992 29.762 0.053 0.000 1.439 160 H HN 0.080 nan 8.280 nan 0.000 0.479 161 V N 4.859 124.473 119.914 -0.500 0.000 2.284 161 V HA 0.157 4.278 4.120 0.001 0.000 0.260 161 V C 0.251 176.127 176.094 -0.363 0.000 1.084 161 V CA -0.903 61.208 62.300 -0.315 0.000 0.894 161 V CB 0.120 31.823 31.823 -0.201 0.000 1.119 161 V HN 0.536 nan 8.190 nan 0.000 0.484 162 K N 3.979 124.269 120.400 -0.183 0.000 2.127 162 K HA 0.399 4.719 4.320 0.001 0.000 0.261 162 K C -0.644 175.913 176.600 -0.071 0.000 1.129 162 K CA -0.063 56.171 56.287 -0.089 0.000 0.993 162 K CB 0.280 32.798 32.500 0.030 0.000 1.410 162 K HN 0.670 nan 8.250 nan 0.000 0.380 163 L N 2.832 124.009 121.223 -0.077 0.000 2.312 163 L HA 0.369 4.709 4.340 0.001 0.000 0.281 163 L C -0.567 176.263 176.870 -0.067 0.000 1.070 163 L CA 0.018 54.827 54.840 -0.053 0.000 0.805 163 L CB 0.904 42.953 42.059 -0.016 0.000 1.174 163 L HN 0.451 nan 8.230 nan 0.000 0.434 164 N N 3.295 121.919 118.700 -0.128 0.000 2.408 164 N HA 0.432 5.172 4.740 0.001 0.000 0.280 164 N C -1.299 174.269 175.510 0.097 0.000 1.002 164 N CA -0.296 52.670 53.050 -0.141 0.000 0.907 164 N CB 2.035 40.177 38.487 -0.575 0.000 1.161 164 N HN 0.414 nan 8.380 nan 0.000 0.488 165 V N 0.127 120.107 119.914 0.111 0.000 2.370 165 V HA 0.587 4.707 4.120 0.001 0.000 0.283 165 V C 0.115 176.314 176.094 0.175 0.000 1.023 165 V CA -0.618 61.785 62.300 0.172 0.000 0.857 165 V CB 1.746 33.638 31.823 0.114 0.000 0.985 165 V HN 0.420 nan 8.190 nan 0.000 0.443 166 E N 2.666 123.014 120.200 0.246 0.000 2.369 166 E HA 0.688 5.038 4.350 0.001 0.000 0.270 166 E C -1.175 175.514 176.600 0.148 0.000 0.909 166 E CA -0.581 55.939 56.400 0.199 0.000 0.775 166 E CB 3.370 33.246 29.700 0.293 0.000 1.270 166 E HN 0.974 nan 8.360 nan 0.000 0.445 167 E N 0.884 121.140 120.200 0.093 0.000 2.408 167 E HA 0.558 4.909 4.350 0.001 0.000 0.275 167 E C -0.965 175.636 176.600 0.003 0.000 0.935 167 E CA -0.504 55.938 56.400 0.069 0.000 0.775 167 E CB 1.639 31.393 29.700 0.090 0.000 1.277 167 E HN 0.331 nan 8.360 nan 0.000 0.455 168 R N 0.483 120.957 120.500 -0.043 0.000 2.921 168 R HA 0.608 4.949 4.340 0.001 0.000 0.268 168 R C -1.375 174.769 176.300 -0.260 0.000 1.008 168 R CA -0.357 55.656 56.100 -0.146 0.000 0.876 168 R CB 0.981 31.206 30.300 -0.125 0.000 1.395 168 R HN 0.852 nan 8.270 nan 0.000 0.443 169 S N -1.251 114.236 115.700 -0.355 0.000 2.663 169 S HA 0.628 5.099 4.470 0.001 0.000 0.264 169 S C -1.591 172.751 174.600 -0.430 0.000 1.112 169 S CA -0.669 57.226 58.200 -0.509 0.000 0.823 169 S CB 1.528 64.079 63.200 -1.082 0.000 1.111 169 S HN 0.603 nan 8.310 nan 0.000 0.476 170 V N -0.450 119.200 119.914 -0.439 0.000 3.177 170 V HA 0.826 4.946 4.120 0.001 0.000 0.287 170 V C -0.204 175.673 176.094 -0.362 0.000 1.465 170 V CA 0.667 62.726 62.300 -0.401 0.000 1.020 170 V CB 1.673 33.173 31.823 -0.537 0.000 1.152 170 V HN 2.085 nan 8.190 nan 0.000 0.448 171 G N 4.170 112.801 108.800 -0.281 0.000 2.645 171 G HA2 0.857 4.817 3.960 0.001 0.000 0.292 171 G HA3 0.857 4.817 3.960 0.001 0.000 0.292 171 G C -3.373 171.437 174.900 -0.150 0.000 1.415 171 G CA -0.685 44.288 45.100 -0.211 0.000 0.785 171 G HN 0.715 nan 8.290 nan 0.000 0.483 172 P HA 0.602 nan 4.420 nan 0.000 0.289 172 P C -1.036 176.204 177.300 -0.100 0.000 1.293 172 P CA -0.725 62.314 63.100 -0.103 0.000 0.897 172 P CB 2.227 33.886 31.700 -0.067 0.000 1.166 173 L N 1.675 122.835 121.223 -0.104 0.000 2.297 173 L HA 0.207 4.547 4.340 0.001 0.000 0.277 173 L C 1.971 178.816 176.870 -0.040 0.000 1.040 173 L CA -0.204 54.589 54.840 -0.078 0.000 0.867 173 L CB 1.101 43.101 42.059 -0.098 0.000 1.244 173 L HN 0.564 nan 8.230 nan 0.000 0.433 174 T N 1.797 116.342 114.554 -0.016 0.000 2.770 174 T HA 0.002 4.352 4.350 0.001 0.000 0.263 174 T C 1.145 175.843 174.700 -0.003 0.000 1.039 174 T CA 0.675 62.769 62.100 -0.010 0.000 1.142 174 T CB 0.183 69.050 68.868 -0.001 0.000 0.868 174 T HN 0.404 nan 8.240 nan 0.000 0.435 175 R N 1.137 121.643 120.500 0.010 0.000 2.531 175 R HA 0.520 4.861 4.340 0.001 0.000 0.273 175 R C 2.033 178.329 176.300 -0.008 0.000 1.070 175 R CA 0.208 56.315 56.100 0.012 0.000 1.112 175 R CB 0.599 30.914 30.300 0.026 0.000 1.049 175 R HN 0.381 nan 8.270 nan 0.000 0.508 176 K N 1.415 121.818 120.400 0.005 0.000 2.056 176 K HA -0.197 4.124 4.320 0.001 0.000 0.225 176 K C 0.983 177.477 176.600 -0.175 0.000 1.053 176 K CA 2.141 58.421 56.287 -0.012 0.000 0.966 176 K CB -1.127 31.421 32.500 0.080 0.000 0.735 176 K HN 0.855 nan 8.250 nan 0.000 0.455 177 G N -1.507 107.089 108.800 -0.340 0.000 2.704 177 G HA2 0.611 4.571 3.960 0.001 0.000 0.293 177 G HA3 0.611 4.571 3.960 0.001 0.000 0.293 177 G C -0.729 173.683 174.900 -0.815 0.000 1.421 177 G CA -0.198 44.280 45.100 -1.037 0.000 0.870 177 G HN 0.998 nan 8.290 nan 0.000 0.492 178 F N -0.916 118.518 119.950 -0.860 0.000 2.611 178 F HA 0.892 5.419 4.527 0.001 0.000 0.324 178 F C -1.841 173.609 175.800 -0.583 0.000 1.061 178 F CA -2.647 55.041 58.000 -0.521 0.000 0.954 178 F CB 1.241 40.092 39.000 -0.248 0.000 1.301 178 F HN 0.412 nan 8.300 nan 0.000 0.482 179 Y N 1.599 122.095 120.300 0.326 0.000 2.429 179 Y HA 0.646 5.197 4.550 0.001 0.000 0.342 179 Y C 0.092 176.158 175.900 0.277 0.000 1.004 179 Y CA -1.049 57.216 58.100 0.275 0.000 1.075 179 Y CB 1.732 40.317 38.460 0.208 0.000 1.214 179 Y HN 0.561 nan 8.280 nan 0.000 0.455 180 L N 1.832 123.269 121.223 0.356 0.000 2.744 180 L HA 0.884 5.224 4.340 0.001 0.000 0.218 180 L C -0.253 176.757 176.870 0.234 0.000 1.190 180 L CA -1.012 53.917 54.840 0.148 0.000 0.869 180 L CB 0.717 42.711 42.059 -0.109 0.000 1.652 180 L HN 0.793 nan 8.230 nan 0.000 0.519 181 A N -0.330 122.426 122.820 -0.106 0.000 2.612 181 A HA 0.454 4.774 4.320 0.001 0.000 0.301 181 A C -1.705 175.757 177.584 -0.202 0.000 0.918 181 A CA -0.752 51.300 52.037 0.025 0.000 0.684 181 A CB -0.186 18.849 19.000 0.059 0.000 1.217 181 A HN 0.376 nan 8.150 nan 0.000 0.392 182 F N 0.794 120.761 119.950 0.029 0.000 2.546 182 F HA 0.732 5.260 4.527 0.001 0.000 0.320 182 F C 0.499 176.200 175.800 -0.164 0.000 1.076 182 F CA -0.512 57.489 58.000 0.002 0.000 0.928 182 F CB 2.310 41.184 39.000 -0.210 0.000 1.189 182 F HN 0.702 nan 8.300 nan 0.000 0.465 183 Q N 1.798 121.502 119.800 -0.160 0.000 2.316 183 Q HA 0.303 4.643 4.340 0.001 0.000 0.264 183 Q C -1.900 174.064 176.000 -0.059 0.000 0.987 183 Q CA -0.777 54.654 55.803 -0.621 0.000 0.852 183 Q CB 2.024 30.099 28.738 -1.105 0.000 1.287 183 Q HN 0.695 nan 8.270 nan 0.000 0.448 184 D N 3.179 123.506 120.400 -0.121 0.000 2.408 184 D HA 0.263 4.904 4.640 0.001 0.000 0.243 184 D C 0.076 176.299 176.300 -0.127 0.000 1.075 184 D CA -0.528 53.414 54.000 -0.097 0.000 0.832 184 D CB 0.992 41.604 40.800 -0.313 0.000 1.162 184 D HN 0.604 nan 8.370 nan 0.000 0.515 185 I N 1.350 121.884 120.570 -0.060 0.000 3.874 185 I HA 0.528 4.698 4.170 0.001 0.000 0.331 185 I C 0.616 176.706 176.117 -0.045 0.000 1.489 185 I CA -0.681 60.592 61.300 -0.044 0.000 1.187 185 I CB -0.254 37.739 38.000 -0.012 0.000 1.150 185 I HN 0.529 nan 8.210 nan 0.000 0.412 186 G N 1.614 110.369 108.800 -0.075 0.000 3.313 186 G HA2 0.243 4.204 3.960 0.001 0.000 0.563 186 G HA3 0.243 4.204 3.960 0.001 0.000 0.563 186 G C -0.518 174.348 174.900 -0.056 0.000 1.037 186 G CA -0.288 44.769 45.100 -0.071 0.000 0.848 186 G HN 1.113 nan 8.290 nan 0.000 0.416 187 A N 1.021 123.805 122.820 -0.060 0.000 2.586 187 A HA 0.757 5.078 4.320 0.001 0.000 0.291 187 A C 0.024 177.616 177.584 0.013 0.000 1.062 187 A CA 0.184 52.215 52.037 -0.012 0.000 0.666 187 A CB 1.217 20.248 19.000 0.051 0.000 1.281 187 A HN 2.179 nan 8.150 nan 0.000 0.421 188 c N 2.789 121.447 118.600 0.097 0.000 2.582 188 c HA 0.588 5.159 4.570 0.001 0.000 0.477 188 c C 0.438 174.619 174.090 0.152 0.000 1.221 188 c CA -0.063 56.363 56.329 0.161 0.000 1.572 188 c CB -2.692 40.035 42.510 0.362 0.000 1.866 188 c HN 0.741 nan 8.230 nan 0.000 0.594 189 V N 1.165 121.133 119.914 0.091 0.000 3.513 189 V HA 0.948 5.068 4.120 0.001 0.000 0.297 189 V C 0.376 176.573 176.094 0.171 0.000 1.058 189 V CA -0.269 62.143 62.300 0.187 0.000 1.003 189 V CB 1.173 33.114 31.823 0.196 0.000 1.236 189 V HN 0.750 nan 8.190 nan 0.000 0.436 190 A N 0.908 123.897 122.820 0.282 0.000 1.897 190 A HA 0.367 4.688 4.320 0.001 0.000 0.285 190 A C -0.924 176.802 177.584 0.237 0.000 1.261 190 A CA -0.489 51.704 52.037 0.260 0.000 0.936 190 A CB -0.302 18.813 19.000 0.191 0.000 1.240 190 A HN 0.803 nan 8.150 nan 0.000 0.434 191 L N 3.511 124.805 121.223 0.118 0.000 2.623 191 L HA 0.047 4.388 4.340 0.001 0.000 0.281 191 L C 0.978 177.799 176.870 -0.082 0.000 1.150 191 L CA -0.337 54.426 54.840 -0.128 0.000 0.965 191 L CB 0.349 42.079 42.059 -0.549 0.000 1.303 191 L HN 0.720 nan 8.230 nan 0.000 0.467 192 L N 1.802 123.066 121.223 0.068 0.000 2.068 192 L HA 0.028 4.368 4.340 0.001 0.000 0.204 192 L C 1.085 178.015 176.870 0.100 0.000 1.076 192 L CA 1.284 56.194 54.840 0.117 0.000 0.753 192 L CB -0.224 41.933 42.059 0.164 0.000 0.910 192 L HN 0.510 nan 8.230 nan 0.000 0.439 193 S N -0.865 114.877 115.700 0.070 0.000 2.557 193 S HA 0.578 5.049 4.470 0.001 0.000 0.291 193 S C -0.882 173.754 174.600 0.060 0.000 1.116 193 S CA -0.504 57.767 58.200 0.118 0.000 0.992 193 S CB 1.710 65.005 63.200 0.159 0.000 1.028 193 S HN -0.111 nan 8.310 nan 0.000 0.484 194 V N 5.445 125.434 119.914 0.124 0.000 2.555 194 V HA 0.697 4.818 4.120 0.001 0.000 0.302 194 V C 0.013 176.265 176.094 0.265 0.000 1.038 194 V CA -0.768 61.656 62.300 0.206 0.000 0.887 194 V CB 1.712 33.699 31.823 0.274 0.000 0.991 194 V HN 0.861 nan 8.190 nan 0.000 0.434 195 R N 3.089 123.702 120.500 0.188 0.000 2.512 195 R HA 0.687 5.027 4.340 0.001 0.000 0.291 195 R C -2.210 174.178 176.300 0.146 0.000 1.097 195 R CA -0.295 55.888 56.100 0.139 0.000 0.940 195 R CB 2.126 32.446 30.300 0.034 0.000 1.198 195 R HN 0.561 nan 8.270 nan 0.000 0.429 196 V N 5.926 125.967 119.914 0.211 0.000 2.495 196 V HA 0.612 4.732 4.120 0.001 0.000 0.298 196 V C -0.895 175.446 176.094 0.411 0.000 1.031 196 V CA -0.644 61.841 62.300 0.309 0.000 0.871 196 V CB 1.452 33.454 31.823 0.300 0.000 0.988 196 V HN 0.776 nan 8.190 nan 0.000 0.432 197 Y N 3.917 124.319 120.300 0.170 0.000 2.624 197 Y HA 0.826 5.376 4.550 0.001 0.000 0.334 197 Y C -1.339 174.650 175.900 0.147 0.000 1.155 197 Y CA -1.472 56.695 58.100 0.111 0.000 1.046 197 Y CB 1.559 40.020 38.460 0.000 0.000 1.316 197 Y HN 0.687 nan 8.280 nan 0.000 0.457 198 Y N -0.076 120.096 120.300 -0.213 0.000 2.833 198 Y HA 0.833 5.383 4.550 0.001 0.000 0.319 198 Y C -1.612 174.009 175.900 -0.465 0.000 1.254 198 Y CA -1.859 56.005 58.100 -0.392 0.000 1.138 198 Y CB 1.849 40.200 38.460 -0.181 0.000 1.352 198 Y HN 0.590 nan 8.280 nan 0.000 0.546 199 K N 1.285 121.479 120.400 -0.344 0.000 2.507 199 K HA 0.406 4.727 4.320 0.001 0.000 0.252 199 K C -1.678 174.768 176.600 -0.257 0.000 0.943 199 K CA -0.975 55.048 56.287 -0.439 0.000 0.808 199 K CB 1.966 34.109 32.500 -0.596 0.000 1.142 199 K HN 0.750 nan 8.250 nan 0.000 0.426 200 K N 0.854 121.083 120.400 -0.284 0.000 2.435 200 K HA 0.558 4.879 4.320 0.001 0.000 0.251 200 K C -0.988 175.443 176.600 -0.283 0.000 0.954 200 K CA -0.896 55.255 56.287 -0.227 0.000 0.820 200 K CB 1.509 33.928 32.500 -0.135 0.000 1.292 200 K HN 0.377 nan 8.250 nan 0.000 0.436 201 c N 2.777 121.143 118.600 -0.391 0.000 2.347 201 c HA 0.371 4.941 4.570 0.001 0.000 0.353 201 c C -2.045 171.972 174.090 -0.122 0.000 1.273 201 c CA -1.367 54.615 56.329 -0.578 0.000 1.861 201 c CB -0.202 41.349 42.510 -1.597 0.000 2.420 201 c HN 0.658 nan 8.230 nan 0.000 0.542 202 P HA -0.006 nan 4.420 nan 0.000 0.266 202 P C -0.155 177.362 177.300 0.362 0.000 1.193 202 P CA 0.411 63.625 63.100 0.189 0.000 0.770 202 P CB 0.464 32.256 31.700 0.153 0.000 0.836 203 E N 2.395 122.718 120.200 0.204 0.000 2.413 203 E HA 0.185 4.536 4.350 0.001 0.000 0.263 203 E C -0.996 175.660 176.600 0.092 0.000 1.015 203 E CA -0.179 56.309 56.400 0.148 0.000 0.916 203 E CB 0.242 30.015 29.700 0.122 0.000 0.947 203 E HN 0.343 nan 8.360 nan 0.000 0.440 204 L N 5.796 126.990 121.223 -0.047 0.000 2.464 204 L HA 0.378 4.719 4.340 0.001 0.000 0.266 204 L C -1.545 175.270 176.870 -0.092 0.000 0.965 204 L CA -0.860 53.928 54.840 -0.087 0.000 0.833 204 L CB 1.487 43.362 42.059 -0.306 0.000 1.296 204 L HN 0.653 nan 8.230 nan 0.000 0.405 205 L N 4.470 125.683 121.223 -0.017 0.000 2.294 205 L HA 0.442 4.783 4.340 0.001 0.000 0.283 205 L C -0.552 176.321 176.870 0.006 0.000 1.015 205 L CA -0.182 54.658 54.840 0.001 0.000 0.831 205 L CB 1.609 43.683 42.059 0.024 0.000 1.217 205 L HN 0.567 nan 8.230 nan 0.000 0.420 206 Q N 2.875 122.697 119.800 0.037 0.000 3.090 206 Q HA 0.453 4.794 4.340 0.001 0.000 0.241 206 Q C 0.205 176.234 176.000 0.048 0.000 0.958 206 Q CA 0.063 55.887 55.803 0.035 0.000 0.715 206 Q CB 1.233 29.971 28.738 -0.002 0.000 1.298 206 Q HN 0.778 nan 8.270 nan 0.000 0.468 207 G N 2.603 111.411 108.800 0.014 0.000 2.203 207 G HA2 -0.233 3.727 3.960 0.001 0.000 0.231 207 G HA3 -0.233 3.727 3.960 0.001 0.000 0.231 207 G C 0.372 175.263 174.900 -0.014 0.000 1.058 207 G CA -0.011 45.093 45.100 0.006 0.000 0.781 207 G HN 1.034 nan 8.290 nan 0.000 0.496 208 L N -3.942 117.261 121.223 -0.034 0.000 4.586 208 L HA -0.131 4.209 4.340 0.001 0.000 0.401 208 L C 1.152 177.955 176.870 -0.111 0.000 0.854 208 L CA 1.117 55.922 54.840 -0.058 0.000 1.918 208 L CB -1.717 40.317 42.059 -0.041 0.000 1.631 208 L HN 1.738 nan 8.230 nan 0.000 0.579 209 A N -0.688 122.035 122.820 -0.162 0.000 2.337 209 A HA 0.660 4.981 4.320 0.001 0.000 0.329 209 A C -0.378 176.909 177.584 -0.496 0.000 1.146 209 A CA -0.320 51.501 52.037 -0.361 0.000 0.800 209 A CB 0.780 19.491 19.000 -0.481 0.000 1.220 209 A HN 0.252 nan 8.150 nan 0.000 0.472 210 H N 2.022 120.733 119.070 -0.598 0.000 2.467 210 H HA 0.589 5.146 4.556 0.001 0.000 0.326 210 H C -1.832 173.072 175.328 -0.706 0.000 1.094 210 H CA -0.231 55.521 56.048 -0.493 0.000 1.253 210 H CB 0.591 30.194 29.762 -0.266 0.000 1.439 210 H HN 0.439 nan 8.280 nan 0.000 0.479 211 F N 5.544 124.993 119.950 -0.835 0.000 2.482 211 F HA 0.331 4.859 4.527 0.001 0.000 0.331 211 F C -1.828 173.571 175.800 -0.668 0.000 1.115 211 F CA -2.332 55.261 58.000 -0.678 0.000 0.955 211 F CB 1.410 39.941 39.000 -0.783 0.000 1.136 211 F HN 0.504 nan 8.300 nan 0.000 0.452 212 P HA -0.095 nan 4.420 nan 0.000 0.275 212 P C -0.750 176.647 177.300 0.163 0.000 1.262 212 P CA -0.148 62.997 63.100 0.075 0.000 0.834 212 P CB 0.452 32.250 31.700 0.162 0.000 1.098 213 E N -0.166 120.137 120.200 0.172 0.000 2.197 213 E HA 0.430 4.781 4.350 0.001 0.000 0.281 213 E C -1.149 175.542 176.600 0.151 0.000 0.995 213 E CA -0.510 56.004 56.400 0.189 0.000 0.808 213 E CB 0.424 30.193 29.700 0.115 0.000 1.093 213 E HN 0.458 nan 8.360 nan 0.000 0.394 214 T N 2.034 116.656 114.554 0.114 0.000 2.932 214 T HA 0.368 4.719 4.350 0.001 0.000 0.318 214 T C -0.399 174.244 174.700 -0.095 0.000 1.265 214 T CA -0.949 61.176 62.100 0.041 0.000 1.036 214 T CB 0.779 69.721 68.868 0.123 0.000 1.209 214 T HN 0.302 nan 8.240 nan 0.000 0.484 215 I N 2.529 123.067 120.570 -0.054 0.000 2.441 215 I HA 0.492 4.663 4.170 0.001 0.000 0.287 215 I C 1.502 177.556 176.117 -0.104 0.000 1.049 215 I CA -0.430 60.839 61.300 -0.052 0.000 1.381 215 I CB 0.526 38.529 38.000 0.006 0.000 1.409 215 I HN 1.092 nan 8.210 nan 0.000 0.523 216 A N 5.638 128.376 122.820 -0.137 0.000 2.464 216 A HA 0.601 4.921 4.320 0.001 0.000 0.274 216 A C 0.688 178.220 177.584 -0.086 0.000 1.633 216 A CA 0.731 52.679 52.037 -0.148 0.000 1.015 216 A CB -0.565 18.327 19.000 -0.179 0.000 1.454 216 A HN 0.929 nan 8.150 nan 0.000 0.665 217 G N -3.924 104.836 108.800 -0.066 0.000 2.441 217 G HA2 0.440 4.401 3.960 0.001 0.000 0.294 217 G HA3 0.440 4.401 3.960 0.001 0.000 0.294 217 G C 0.403 175.287 174.900 -0.027 0.000 1.393 217 G CA 0.809 45.882 45.100 -0.045 0.000 0.796 217 G HN 1.085 nan 8.290 nan 0.000 0.494 218 S N -0.940 114.739 115.700 -0.034 0.000 2.348 218 S HA 0.037 4.507 4.470 0.001 0.000 0.219 218 S C 0.807 175.386 174.600 -0.035 0.000 1.033 218 S CA 1.699 59.877 58.200 -0.038 0.000 0.974 218 S CB -0.470 62.696 63.200 -0.056 0.000 0.868 218 S HN 0.548 nan 8.310 nan 0.000 0.459 219 D N 0.503 120.884 120.400 -0.032 0.000 2.382 219 D HA 0.462 5.103 4.640 0.001 0.000 0.240 219 D C 0.950 177.235 176.300 -0.025 0.000 1.146 219 D CA 0.683 54.665 54.000 -0.031 0.000 0.897 219 D CB 0.828 41.612 40.800 -0.026 0.000 1.197 219 D HN 0.297 nan 8.370 nan 0.000 0.432 220 A N 2.145 124.950 122.820 -0.026 0.000 1.930 220 A HA 0.047 4.367 4.320 0.001 0.000 0.215 220 A C -1.095 176.477 177.584 -0.020 0.000 1.176 220 A CA 0.586 52.610 52.037 -0.021 0.000 0.632 220 A CB -0.890 18.094 19.000 -0.026 0.000 0.819 220 A HN 0.490 nan 8.150 nan 0.000 0.445 221 P HA 0.294 nan 4.420 nan 0.000 0.205 221 P C -0.648 176.640 177.300 -0.020 0.000 1.858 221 P CA 0.045 63.131 63.100 -0.022 0.000 0.998 221 P CB 0.487 32.173 31.700 -0.023 0.000 1.875 222 S N 1.492 117.179 115.700 -0.021 0.000 2.461 222 S HA 0.412 4.882 4.470 0.001 0.000 0.322 222 S C -0.260 174.332 174.600 -0.013 0.000 1.063 222 S CA -0.574 57.616 58.200 -0.017 0.000 1.120 222 S CB -0.056 63.131 63.200 -0.022 0.000 0.968 222 S HN 0.193 nan 8.310 nan 0.000 0.467 223 L N 4.582 125.810 121.223 0.009 0.000 2.272 223 L HA 0.454 4.795 4.340 0.001 0.000 0.284 223 L C 0.618 177.544 176.870 0.094 0.000 1.045 223 L CA -0.752 54.118 54.840 0.050 0.000 0.842 223 L CB 0.864 42.954 42.059 0.051 0.000 1.224 223 L HN 0.733 nan 8.230 nan 0.000 0.430 224 A N 2.894 125.742 122.820 0.047 0.000 2.537 224 A HA 0.133 4.454 4.320 0.001 0.000 0.260 224 A C 0.442 178.079 177.584 0.088 0.000 1.082 224 A CA 0.398 52.458 52.037 0.039 0.000 0.765 224 A CB -0.147 18.829 19.000 -0.040 0.000 1.019 224 A HN 0.605 nan 8.150 nan 0.000 0.507 225 T N 3.266 117.858 114.554 0.065 0.000 2.743 225 T HA 0.488 4.838 4.350 0.001 0.000 0.292 225 T C -0.352 174.343 174.700 -0.009 0.000 0.972 225 T CA -0.187 61.898 62.100 -0.025 0.000 0.967 225 T CB 0.163 69.053 68.868 0.036 0.000 0.926 225 T HN 0.560 nan 8.240 nan 0.000 0.459 226 V N 3.210 123.104 119.914 -0.033 0.000 2.376 226 V HA 0.653 4.774 4.120 0.001 0.000 0.287 226 V C 0.500 176.658 176.094 0.106 0.000 1.015 226 V CA -1.585 60.762 62.300 0.079 0.000 0.834 226 V CB 0.979 32.925 31.823 0.205 0.000 1.001 226 V HN 0.998 nan 8.190 nan 0.000 0.428 227 A N 3.854 126.728 122.820 0.090 0.000 2.545 227 A HA 0.572 4.892 4.320 0.001 0.000 0.253 227 A C 0.994 178.634 177.584 0.093 0.000 1.074 227 A CA 0.746 52.833 52.037 0.083 0.000 0.760 227 A CB -0.097 18.923 19.000 0.033 0.000 1.005 227 A HN 1.223 nan 8.150 nan 0.000 0.506 228 G N 0.812 109.646 108.800 0.057 0.000 2.588 228 G HA2 0.542 4.502 3.960 0.001 0.000 0.281 228 G HA3 0.542 4.502 3.960 0.001 0.000 0.281 228 G C -0.227 174.482 174.900 -0.319 0.000 1.236 228 G CA -0.084 44.718 45.100 -0.496 0.000 0.969 228 G HN 0.797 nan 8.290 nan 0.000 0.504 229 T N -1.159 113.158 114.554 -0.394 0.000 2.956 229 T HA 0.333 4.684 4.350 0.001 0.000 0.312 229 T C -0.742 173.827 174.700 -0.219 0.000 1.151 229 T CA -0.328 61.644 62.100 -0.212 0.000 1.024 229 T CB 1.024 69.818 68.868 -0.125 0.000 1.140 229 T HN 0.622 nan 8.240 nan 0.000 0.473 230 c N 3.958 122.460 118.600 -0.164 0.000 2.415 230 c HA 0.557 5.127 4.570 0.001 0.000 0.369 230 c C 1.411 175.409 174.090 -0.153 0.000 1.279 230 c CA -1.006 55.231 56.329 -0.152 0.000 1.886 230 c CB -0.898 41.541 42.510 -0.117 0.000 2.468 230 c HN 0.807 nan 8.230 nan 0.000 0.553 231 V N 2.297 122.123 119.914 -0.145 0.000 3.803 231 V HA 0.072 4.193 4.120 0.001 0.000 0.300 231 V C 0.241 176.210 176.094 -0.207 0.000 1.111 231 V CA 0.147 62.355 62.300 -0.154 0.000 1.189 231 V CB 0.244 31.998 31.823 -0.114 0.000 1.118 231 V HN 0.796 nan 8.190 nan 0.000 0.486 232 D N 1.779 122.022 120.400 -0.261 0.000 2.389 232 D HA 0.265 4.905 4.640 0.001 0.000 0.263 232 D C -0.235 175.765 176.300 -0.500 0.000 1.255 232 D CA 1.232 54.938 54.000 -0.489 0.000 0.914 232 D CB -0.607 39.892 40.800 -0.502 0.000 1.116 232 D HN 0.867 nan 8.370 nan 0.000 0.502 233 H N 0.349 119.283 119.070 -0.226 0.000 3.560 233 H HA 0.113 4.669 4.556 0.000 0.000 0.375 233 H C -0.583 174.646 175.328 -0.166 0.000 1.149 233 H CA 0.600 56.487 56.048 -0.268 0.000 1.205 233 H CB -1.631 27.803 29.762 -0.546 0.000 1.496 233 H HN 0.600 nan 8.280 nan 0.000 0.405 234 A N 0.445 123.247 122.820 -0.030 0.000 2.583 234 A HA 0.646 4.967 4.320 0.001 0.000 0.300 234 A C -1.220 176.338 177.584 -0.043 0.000 0.966 234 A CA 0.111 52.130 52.037 -0.029 0.000 0.673 234 A CB 1.276 20.250 19.000 -0.043 0.000 1.297 234 A HN 0.820 nan 8.150 nan 0.000 0.418 235 V N 0.005 119.899 119.914 -0.033 0.000 3.189 235 V HA 0.712 4.833 4.120 0.001 0.000 0.302 235 V C -0.987 175.090 176.094 -0.028 0.000 1.612 235 V CA 0.176 62.454 62.300 -0.037 0.000 1.021 235 V CB 1.913 33.714 31.823 -0.036 0.000 1.084 235 V HN 2.283 nan 8.190 nan 0.000 0.478 236 V N 2.895 122.793 119.914 -0.027 0.000 2.385 236 V HA 0.509 4.630 4.120 0.001 0.000 0.269 236 V C -1.299 174.787 176.094 -0.014 0.000 1.043 236 V CA -0.601 61.688 62.300 -0.019 0.000 0.906 236 V CB 0.876 32.688 31.823 -0.018 0.000 0.995 236 V HN 0.874 nan 8.190 nan 0.000 0.467 237 P HA 0.069 nan 4.420 nan 0.000 0.213 237 P C -1.270 176.028 177.300 -0.004 0.000 1.170 237 P CA 0.674 63.769 63.100 -0.008 0.000 0.898 237 P CB -1.190 30.507 31.700 -0.005 0.000 0.787 242 E N 2.723 122.931 120.200 0.014 0.000 2.537 242 E HA 0.054 4.405 4.350 0.001 0.000 0.269 242 E C -2.043 174.571 176.600 0.025 0.000 1.038 242 E CA -0.629 55.779 56.400 0.013 0.000 0.977 242 E CB 0.006 29.717 29.700 0.018 0.000 0.973 242 E HN 0.289 nan 8.360 nan 0.000 0.456 243 P HA 0.351 nan 4.420 nan 0.000 0.293 243 P C -0.575 176.808 177.300 0.137 0.000 1.300 243 P CA -0.224 62.914 63.100 0.064 0.000 0.792 243 P CB 1.169 32.854 31.700 -0.025 0.000 0.925 244 R N 2.515 123.117 120.500 0.171 0.000 2.707 244 R HA 0.683 5.023 4.340 0.001 0.000 0.272 244 R C -0.644 175.564 176.300 -0.154 0.000 1.011 244 R CA -0.884 55.264 56.100 0.080 0.000 0.893 244 R CB 1.974 32.267 30.300 -0.012 0.000 1.233 244 R HN 0.445 nan 8.270 nan 0.000 0.464 245 M N 1.182 120.510 119.600 -0.452 0.000 2.619 245 M HA 0.366 4.847 4.480 0.001 0.000 0.297 245 M C -1.344 174.666 176.300 -0.484 0.000 1.229 245 M CA -0.717 54.185 55.300 -0.664 0.000 0.860 245 M CB 2.187 33.866 32.600 -1.536 0.000 1.741 245 M HN 0.646 nan 8.290 nan 0.000 0.462 246 H N -0.188 118.921 119.070 0.066 0.000 2.587 246 H HA 0.405 4.962 4.556 0.001 0.000 0.325 246 H C -0.764 174.680 175.328 0.195 0.000 1.012 246 H CA -0.304 55.824 56.048 0.134 0.000 1.213 246 H CB 1.643 31.431 29.762 0.044 0.000 1.431 246 H HN 0.653 nan 8.280 nan 0.000 0.492 247 c N 4.389 123.068 118.600 0.131 0.000 2.264 247 c HA 0.843 5.414 4.570 0.001 0.000 0.324 247 c C 0.787 174.762 174.090 -0.192 0.000 1.267 247 c CA -0.317 55.846 56.329 -0.277 0.000 1.618 247 c CB -1.749 40.342 42.510 -0.698 0.000 2.278 247 c HN 0.926 nan 8.230 nan 0.000 0.499 248 A N 4.518 127.217 122.820 -0.202 0.000 2.249 248 A HA 0.523 4.843 4.320 0.001 0.000 0.281 248 A C 1.068 178.559 177.584 -0.155 0.000 1.127 248 A CA -0.101 51.857 52.037 -0.132 0.000 0.833 248 A CB 0.216 19.157 19.000 -0.098 0.000 1.140 248 A HN 1.145 nan 8.150 nan 0.000 0.502 249 V N 0.344 120.199 119.914 -0.099 0.000 2.871 249 V HA -0.093 4.027 4.120 0.001 0.000 0.256 249 V C 1.198 177.218 176.094 -0.124 0.000 1.082 249 V CA 1.920 64.171 62.300 -0.082 0.000 1.105 249 V CB -1.178 30.638 31.823 -0.012 0.000 0.713 249 V HN 0.927 nan 8.190 nan 0.000 0.473 250 D N 0.604 120.923 120.400 -0.135 0.000 2.325 250 D HA 0.222 4.863 4.640 0.001 0.000 0.225 250 D C 1.441 177.594 176.300 -0.245 0.000 1.096 250 D CA 0.444 54.338 54.000 -0.177 0.000 0.844 250 D CB -0.210 40.532 40.800 -0.098 0.000 0.925 250 D HN 0.418 nan 8.370 nan 0.000 0.513 251 G N -0.009 108.621 108.800 -0.285 0.000 2.256 251 G HA2 -0.270 3.691 3.960 0.001 0.000 0.272 251 G HA3 -0.270 3.691 3.960 0.001 0.000 0.272 251 G C -0.318 174.374 174.900 -0.347 0.000 1.076 251 G CA -0.042 44.853 45.100 -0.341 0.000 0.882 251 G HN 0.433 nan 8.290 nan 0.000 0.497 252 E N -1.471 118.526 120.200 -0.339 0.000 2.288 252 E HA 0.515 4.865 4.350 0.001 0.000 0.268 252 E C -0.267 176.130 176.600 -0.338 0.000 0.885 252 E CA -1.030 55.209 56.400 -0.268 0.000 0.767 252 E CB 1.480 31.108 29.700 -0.120 0.000 1.220 252 E HN 0.293 nan 8.360 nan 0.000 0.427 253 W N 2.424 123.676 121.300 -0.080 0.000 2.283 253 W HA 0.328 4.988 4.660 0.001 0.000 0.341 253 W C 0.985 177.463 176.519 -0.068 0.000 1.206 253 W CA -0.358 56.926 57.345 -0.101 0.000 1.294 253 W CB 0.823 30.190 29.460 -0.155 0.000 1.154 253 W HN 0.414 nan 8.180 nan 0.000 0.613 254 L N 0.959 122.323 121.223 0.234 0.000 2.230 254 L HA 0.115 4.455 4.340 0.001 0.000 0.164 254 L C 0.274 177.206 176.870 0.104 0.000 1.237 254 L CA -0.014 54.903 54.840 0.128 0.000 1.030 254 L CB -0.140 41.968 42.059 0.080 0.000 2.103 254 L HN 0.223 nan 8.230 nan 0.000 0.490 255 V N -0.410 119.606 119.914 0.171 0.000 2.239 255 V HA 0.467 4.587 4.120 0.001 0.000 0.267 255 V C -2.580 173.615 176.094 0.169 0.000 1.056 255 V CA -2.026 60.350 62.300 0.128 0.000 0.830 255 V CB 0.149 31.969 31.823 -0.004 0.000 1.090 255 V HN 0.019 nan 8.190 nan 0.000 0.459 256 P HA 0.155 nan 4.420 nan 0.000 0.253 256 P C -0.265 177.065 177.300 0.050 0.000 1.170 256 P CA 0.865 63.972 63.100 0.012 0.000 0.806 256 P CB 0.049 31.748 31.700 -0.000 0.000 0.775 257 I N 3.405 124.015 120.570 0.067 0.000 2.330 257 I HA 0.503 4.673 4.170 0.001 0.000 0.289 257 I C 0.876 177.027 176.117 0.058 0.000 1.001 257 I CA 0.263 61.606 61.300 0.072 0.000 1.193 257 I CB 1.013 39.080 38.000 0.111 0.000 1.345 257 I HN 0.560 nan 8.210 nan 0.000 0.461 258 G N 6.188 115.016 108.800 0.046 0.000 2.710 258 G HA2 -0.087 3.874 3.960 0.001 0.000 0.668 258 G HA3 -0.087 3.874 3.960 0.001 0.000 0.668 258 G C -1.169 173.754 174.900 0.038 0.000 1.320 258 G CA -0.219 44.904 45.100 0.039 0.000 0.860 258 G HN 0.817 nan 8.290 nan 0.000 0.538 259 Q N -2.437 117.377 119.800 0.023 0.000 2.832 259 Q HA 0.698 5.038 4.340 0.001 0.000 0.322 259 Q C -1.142 174.852 176.000 -0.009 0.000 0.842 259 Q CA -0.938 54.872 55.803 0.012 0.000 0.780 259 Q CB 1.157 29.901 28.738 0.011 0.000 1.411 259 Q HN 1.258 nan 8.270 nan 0.000 0.490 260 c N 0.804 119.390 118.600 -0.022 0.000 2.498 260 c HA 0.778 5.349 4.570 0.001 0.000 0.316 260 c C -0.839 173.237 174.090 -0.022 0.000 1.209 260 c CA -0.619 55.690 56.329 -0.034 0.000 1.518 260 c CB 0.659 43.132 42.510 -0.061 0.000 2.147 260 c HN 0.627 nan 8.230 nan 0.000 0.483 261 L N 1.408 122.621 121.223 -0.017 0.000 2.329 261 L HA 0.432 4.772 4.340 0.001 0.000 0.279 261 L C 0.059 176.930 176.870 0.001 0.000 1.014 261 L CA -0.207 54.629 54.840 -0.007 0.000 0.814 261 L CB 0.886 42.942 42.059 -0.005 0.000 1.257 261 L HN 0.666 nan 8.230 nan 0.000 0.424 262 c N 3.190 121.799 118.600 0.014 0.000 2.638 262 c HA 0.071 4.641 4.570 0.001 0.000 0.400 262 c C 1.059 175.182 174.090 0.055 0.000 1.421 262 c CA -0.497 55.856 56.329 0.041 0.000 1.492 262 c CB -1.399 41.147 42.510 0.059 0.000 2.372 262 c HN 0.863 nan 8.230 nan 0.000 0.618 263 Q N 4.149 123.984 119.800 0.058 0.000 2.870 263 Q HA 0.319 4.659 4.340 0.001 0.000 0.193 263 Q C 0.496 176.542 176.000 0.077 0.000 1.148 263 Q CA -0.211 55.622 55.803 0.050 0.000 1.212 263 Q CB 0.371 29.136 28.738 0.045 0.000 1.290 263 Q HN 0.729 nan 8.270 nan 0.000 0.686 264 A N 0.195 123.035 122.820 0.034 0.000 2.729 264 A HA 0.374 4.694 4.320 0.001 0.000 0.291 264 A C 1.017 178.641 177.584 0.067 0.000 1.574 264 A CA 0.486 52.525 52.037 0.003 0.000 1.194 264 A CB -1.847 17.114 19.000 -0.066 0.000 1.047 264 A HN 1.231 nan 8.150 nan 0.000 0.578 265 G N 0.375 109.211 108.800 0.060 0.000 2.205 265 G HA2 -0.154 3.807 3.960 0.001 0.000 0.180 265 G HA3 -0.154 3.807 3.960 0.001 0.000 0.180 265 G C -0.235 174.555 174.900 -0.183 0.000 1.004 265 G CA -0.086 45.004 45.100 -0.017 0.000 0.670 265 G HN 0.642 nan 8.290 nan 0.000 0.496 266 Y N 1.055 121.322 120.300 -0.055 0.000 2.499 266 Y HA 0.573 5.123 4.550 0.000 0.000 0.347 266 Y C 0.088 175.958 175.900 -0.050 0.000 0.987 266 Y CA -0.730 57.325 58.100 -0.075 0.000 1.044 266 Y CB 1.694 40.085 38.460 -0.116 0.000 1.245 266 Y HN 0.322 nan 8.280 nan 0.000 0.461 267 E N 2.337 122.601 120.200 0.106 0.000 2.176 267 E HA 0.341 4.691 4.350 0.001 0.000 0.267 267 E C -1.195 175.441 176.600 0.061 0.000 0.893 267 E CA -1.305 55.125 56.400 0.051 0.000 0.761 267 E CB 1.796 31.494 29.700 -0.005 0.000 1.133 267 E HN 0.464 nan 8.360 nan 0.000 0.409 268 K N 2.640 123.065 120.400 0.043 0.000 2.504 268 K HA 0.031 4.351 4.320 0.001 0.000 0.278 268 K C -1.153 175.459 176.600 0.020 0.000 1.025 268 K CA 0.098 56.403 56.287 0.030 0.000 1.093 268 K CB 0.367 32.877 32.500 0.016 0.000 0.873 268 K HN 0.446 nan 8.250 nan 0.000 0.483 269 V N 5.724 125.650 119.914 0.020 0.000 2.623 269 V HA 0.180 4.301 4.120 0.001 0.000 0.304 269 V C -0.002 176.096 176.094 0.008 0.000 1.054 269 V CA -0.760 61.546 62.300 0.010 0.000 0.882 269 V CB 1.408 33.236 31.823 0.008 0.000 1.002 269 V HN 1.133 nan 8.190 nan 0.000 0.424 270 E N 2.515 122.718 120.200 0.004 0.000 3.333 270 E HA -0.295 4.056 4.350 0.001 0.000 0.342 270 E C 0.060 176.663 176.600 0.004 0.000 1.501 270 E CA 1.558 57.960 56.400 0.004 0.000 1.770 270 E CB -0.541 29.161 29.700 0.004 0.000 1.817 270 E HN 0.843 nan 8.360 nan 0.000 0.485 271 D N 1.288 121.690 120.400 0.003 0.000 2.525 271 D HA 0.443 5.084 4.640 0.001 0.000 0.229 271 D C 0.434 176.731 176.300 -0.004 0.000 1.202 271 D CA 0.661 54.661 54.000 0.000 0.000 0.828 271 D CB 0.282 41.084 40.800 0.002 0.000 1.008 271 D HN 0.369 nan 8.370 nan 0.000 0.493 272 A N -0.425 122.396 122.820 0.002 0.000 3.699 272 A HA 0.493 4.813 4.320 0.001 0.000 0.167 272 A C 0.350 177.942 177.584 0.014 0.000 1.780 272 A CA -0.132 51.908 52.037 0.004 0.000 1.483 272 A CB 0.760 19.768 19.000 0.013 0.000 1.720 272 A HN 0.316 nan 8.150 nan 0.000 0.671 273 c N -0.307 118.317 118.600 0.040 0.000 2.183 273 c HA 0.212 4.783 4.570 0.001 0.000 0.328 273 c C -0.718 173.467 174.090 0.158 0.000 0.720 273 c CA -0.724 55.648 56.329 0.072 0.000 0.645 273 c CB -1.601 40.931 42.510 0.037 0.000 1.357 273 c HN 0.682 nan 8.230 nan 0.000 0.762 274 Q N 1.629 121.512 119.800 0.139 0.000 2.340 274 Q HA 0.560 4.900 4.340 0.001 0.000 0.249 274 Q C 0.684 176.794 176.000 0.184 0.000 0.957 274 Q CA 0.212 56.108 55.803 0.155 0.000 0.882 274 Q CB 1.506 30.272 28.738 0.046 0.000 1.235 274 Q HN 0.790 nan 8.270 nan 0.000 0.439 275 A N 1.208 124.079 122.820 0.086 0.000 2.409 275 A HA 0.087 4.407 4.320 0.001 0.000 0.246 275 A C -0.192 177.224 177.584 -0.280 0.000 1.099 275 A CA -0.441 51.353 52.037 -0.405 0.000 0.789 275 A CB 0.318 19.011 19.000 -0.511 0.000 1.053 275 A HN 0.861 nan 8.150 nan 0.000 0.503 276 c N 1.851 120.251 118.600 -0.333 0.000 2.566 276 c HA 0.405 4.976 4.570 0.001 0.000 0.393 276 c C 1.466 175.427 174.090 -0.215 0.000 1.309 276 c CA -0.416 55.789 56.329 -0.205 0.000 1.801 276 c CB -1.092 41.361 42.510 -0.096 0.000 2.493 276 c HN 0.907 nan 8.230 nan 0.000 0.575 277 S N 4.925 120.397 115.700 -0.379 0.000 2.954 277 S HA -0.021 4.450 4.470 0.001 0.000 0.255 277 S C -2.378 172.101 174.600 -0.203 0.000 1.459 277 S CA -0.055 57.882 58.200 -0.439 0.000 1.009 277 S CB -0.501 62.154 63.200 -0.909 0.000 0.900 277 S HN 0.605 nan 8.310 nan 0.000 0.544 278 P HA 0.306 nan 4.420 nan 0.000 0.271 278 P C 0.366 177.800 177.300 0.223 0.000 1.380 278 P CA 0.641 63.761 63.100 0.034 0.000 0.992 278 P CB -0.114 31.596 31.700 0.017 0.000 1.230 279 G N 1.314 110.285 108.800 0.284 0.000 2.141 279 G HA2 -0.181 3.780 3.960 0.001 0.000 0.164 279 G HA3 -0.181 3.780 3.960 0.001 0.000 0.164 279 G C -0.288 174.893 174.900 0.468 0.000 1.009 279 G CA -0.629 44.661 45.100 0.317 0.000 0.677 279 G HN 0.277 nan 8.290 nan 0.000 0.508 280 F N -0.436 119.554 119.950 0.068 0.000 2.746 280 F HA 0.958 5.485 4.527 0.000 0.000 0.378 280 F C 0.354 176.307 175.800 0.254 0.000 1.165 280 F CA -1.875 56.205 58.000 0.132 0.000 1.089 280 F CB 0.956 39.966 39.000 0.018 0.000 1.439 280 F HN 0.337 nan 8.300 nan 0.000 0.516 281 F N -1.039 119.025 119.950 0.189 0.000 2.807 281 F HA 0.615 5.142 4.527 0.000 0.000 0.316 281 F C -1.780 174.078 175.800 0.095 0.000 1.162 281 F CA -1.242 56.816 58.000 0.096 0.000 0.910 281 F CB 1.971 41.014 39.000 0.072 0.000 1.314 281 F HN 0.368 nan 8.300 nan 0.000 0.454 282 K N 2.092 122.477 120.400 -0.025 0.000 2.652 282 K HA 0.287 4.607 4.320 0.001 0.000 0.249 282 K C -1.034 175.678 176.600 0.187 0.000 0.986 282 K CA -0.664 55.553 56.287 -0.118 0.000 0.867 282 K CB 1.482 33.932 32.500 -0.084 0.000 1.201 282 K HN 0.710 nan 8.250 nan 0.000 0.450 283 F N 3.497 123.542 119.950 0.159 0.000 2.098 283 F HA -0.041 4.487 4.527 0.001 0.000 0.294 283 F C 0.576 176.441 175.800 0.109 0.000 1.107 283 F CA 1.561 59.690 58.000 0.214 0.000 1.234 283 F CB 0.349 39.507 39.000 0.263 0.000 1.002 283 F HN 0.618 nan 8.300 nan 0.000 0.472 284 E N 0.082 120.208 120.200 -0.122 0.000 3.032 284 E HA 0.554 4.904 4.350 0.001 0.000 0.229 284 E C -0.674 175.862 176.600 -0.106 0.000 0.857 284 E CA -0.404 55.847 56.400 -0.248 0.000 1.257 284 E CB -0.272 29.353 29.700 -0.125 0.000 1.676 284 E HN 0.041 nan 8.360 nan 0.000 0.480 285 A N 0.775 123.550 122.820 -0.074 0.000 2.910 285 A HA 0.518 4.838 4.320 0.001 0.000 0.316 285 A C -0.407 177.168 177.584 -0.015 0.000 1.493 285 A CA -0.343 51.671 52.037 -0.038 0.000 1.150 285 A CB -0.922 18.055 19.000 -0.038 0.000 1.159 285 A HN 0.426 nan 8.150 nan 0.000 0.526 286 S N 0.282 115.978 115.700 -0.007 0.000 2.568 286 S HA 0.427 4.897 4.470 0.001 0.000 0.293 286 S C 0.279 174.879 174.600 -0.001 0.000 1.089 286 S CA -0.604 57.595 58.200 -0.001 0.000 0.945 286 S CB 1.307 64.509 63.200 0.003 0.000 1.077 286 S HN 0.508 nan 8.310 nan 0.000 0.485 287 E N 0.893 121.094 120.200 0.001 0.000 2.472 287 E HA -0.032 4.319 4.350 0.001 0.000 0.200 287 E C 0.611 177.210 176.600 -0.002 0.000 1.046 287 E CA 0.458 56.859 56.400 0.001 0.000 0.871 287 E CB 0.114 29.815 29.700 0.002 0.000 0.806 287 E HN 0.580 nan 8.360 nan 0.000 0.533 288 S N 1.063 116.759 115.700 -0.007 0.000 2.586 288 S HA 0.209 4.680 4.470 0.001 0.000 0.274 288 S C -2.159 172.425 174.600 -0.027 0.000 1.281 288 S CA -1.783 56.407 58.200 -0.017 0.000 1.035 288 S CB 1.103 64.290 63.200 -0.022 0.000 0.962 288 S HN -0.210 nan 8.310 nan 0.000 0.512 289 P HA 0.253 nan 4.420 nan 0.000 0.333 289 P C -0.660 176.601 177.300 -0.066 0.000 1.343 289 P CA -0.512 62.572 63.100 -0.028 0.000 0.761 289 P CB 0.212 31.908 31.700 -0.007 0.000 1.701 290 c N 0.654 119.234 118.600 -0.034 0.000 2.246 290 c HA 0.337 4.908 4.570 0.001 0.000 0.329 290 c C -0.261 173.805 174.090 -0.040 0.000 1.221 290 c CA -0.430 55.868 56.329 -0.051 0.000 1.697 290 c CB -1.799 40.760 42.510 0.081 0.000 2.312 290 c HN 0.216 nan 8.230 nan 0.000 0.509 291 L N 4.740 125.754 121.223 -0.349 0.000 2.410 291 L HA 0.185 4.525 4.340 0.001 0.000 0.273 291 L C 0.948 177.692 176.870 -0.209 0.000 1.144 291 L CA 0.538 55.197 54.840 -0.302 0.000 0.863 291 L CB -0.384 41.437 42.059 -0.397 0.000 1.140 291 L HN 0.722 nan 8.230 nan 0.000 0.463 292 E N 1.593 121.613 120.200 -0.300 0.000 2.384 292 E HA 0.053 4.403 4.350 0.001 0.000 0.266 292 E C -0.369 176.134 176.600 -0.162 0.000 1.012 292 E CA -0.786 55.242 56.400 -0.619 0.000 0.901 292 E CB 0.486 29.674 29.700 -0.853 0.000 0.967 292 E HN 0.467 nan 8.360 nan 0.000 0.435 293 c N 5.590 124.115 118.600 -0.125 0.000 2.348 293 c HA -0.020 4.550 4.570 0.001 0.000 0.391 293 c C -0.845 173.184 174.090 -0.101 0.000 1.463 293 c CA -0.715 55.583 56.329 -0.052 0.000 1.550 293 c CB -1.003 41.458 42.510 -0.083 0.000 2.539 293 c HN 0.826 nan 8.230 nan 0.000 0.588 294 P HA 0.115 nan 4.420 nan 0.000 0.336 294 P C -0.362 176.833 177.300 -0.175 0.000 1.435 294 P CA 0.355 63.381 63.100 -0.123 0.000 0.860 294 P CB 0.409 32.030 31.700 -0.132 0.000 2.095 295 E N -1.786 118.287 120.200 -0.213 0.000 2.221 295 E HA 0.261 4.611 4.350 0.001 0.000 0.268 295 E C -0.818 175.545 176.600 -0.395 0.000 0.933 295 E CA -0.638 55.553 56.400 -0.349 0.000 0.809 295 E CB 0.462 29.907 29.700 -0.425 0.000 1.190 295 E HN 0.388 nan 8.360 nan 0.000 0.406 296 H N -0.013 118.814 119.070 -0.406 0.000 2.794 296 H HA -0.140 4.417 4.556 0.001 0.000 0.334 296 H C -1.031 174.059 175.328 -0.398 0.000 1.154 296 H CA 0.963 56.609 56.048 -0.670 0.000 1.129 296 H CB -1.365 27.590 29.762 -1.346 0.000 1.600 296 H HN 0.384 nan 8.280 nan 0.000 0.410 297 T N 1.261 115.716 114.554 -0.164 0.000 3.393 297 T HA 0.419 4.769 4.350 0.001 0.000 0.359 297 T C -0.256 174.393 174.700 -0.086 0.000 1.380 297 T CA -0.914 61.113 62.100 -0.122 0.000 1.132 297 T CB 0.927 69.701 68.868 -0.157 0.000 1.284 297 T HN 0.455 nan 8.240 nan 0.000 0.477 298 L N 3.017 124.205 121.223 -0.059 0.000 2.281 298 L HA 0.673 5.014 4.340 0.001 0.000 0.285 298 L C -2.259 174.594 176.870 -0.027 0.000 1.074 298 L CA -1.776 53.044 54.840 -0.034 0.000 0.817 298 L CB -0.205 41.842 42.059 -0.021 0.000 1.168 298 L HN 0.270 nan 8.230 nan 0.000 0.434 299 P HA -0.101 nan 4.420 nan 0.000 0.198 299 P C 0.194 177.506 177.300 0.021 0.000 0.910 299 P CA 0.527 63.632 63.100 0.008 0.000 1.202 299 P CB -0.480 31.227 31.700 0.012 0.000 1.231 300 S N 5.004 120.721 115.700 0.028 0.000 2.563 300 S HA 0.109 4.579 4.470 0.001 0.000 0.269 300 S C -1.236 173.386 174.600 0.038 0.000 1.364 300 S CA -0.824 57.394 58.200 0.031 0.000 1.010 300 S CB -0.249 62.981 63.200 0.050 0.000 0.877 300 S HN 0.224 nan 8.310 nan 0.000 0.549 301 P HA 0.292 nan 4.420 nan 0.000 0.338 301 P C 0.040 177.338 177.300 -0.004 0.000 1.417 301 P CA 0.390 63.494 63.100 0.007 0.000 0.868 301 P CB -0.428 31.270 31.700 -0.003 0.000 2.131 302 E N -0.908 119.274 120.200 -0.031 0.000 2.146 302 E HA 0.475 4.825 4.350 0.001 0.000 0.282 302 E C 0.646 177.179 176.600 -0.112 0.000 0.989 302 E CA -0.506 55.852 56.400 -0.070 0.000 0.799 302 E CB -0.757 28.901 29.700 -0.071 0.000 1.088 302 E HN 0.815 nan 8.360 nan 0.000 0.397 303 G N 0.877 109.584 108.800 -0.155 0.000 2.392 303 G HA2 0.279 4.239 3.960 0.001 0.000 0.256 303 G HA3 0.279 4.239 3.960 0.001 0.000 0.256 303 G C 0.273 175.097 174.900 -0.127 0.000 0.920 303 G CA 0.389 45.339 45.100 -0.250 0.000 1.316 303 G HN 1.822 nan 8.290 nan 0.000 0.416 304 A N 2.228 125.044 122.820 -0.007 0.000 2.304 304 A HA 0.879 5.199 4.320 0.001 0.000 0.323 304 A C 1.160 178.831 177.584 0.145 0.000 1.195 304 A CA 0.891 52.962 52.037 0.057 0.000 0.826 304 A CB 1.379 20.422 19.000 0.072 0.000 1.184 304 A HN 1.567 nan 8.150 nan 0.000 0.496 305 T N 1.741 116.378 114.554 0.139 0.000 2.520 305 T HA -0.054 4.296 4.350 0.001 0.000 0.258 305 T C 0.959 175.893 174.700 0.390 0.000 1.125 305 T CA 2.106 64.354 62.100 0.246 0.000 1.206 305 T CB -0.418 68.569 68.868 0.199 0.000 0.864 305 T HN 1.014 nan 8.240 nan 0.000 0.400 306 S N -0.210 115.617 115.700 0.212 0.000 2.549 306 S HA 0.583 5.053 4.470 0.001 0.000 0.297 306 S C -0.305 174.159 174.600 -0.227 0.000 1.115 306 S CA -1.090 57.066 58.200 -0.073 0.000 1.059 306 S CB 1.190 64.316 63.200 -0.124 0.000 1.046 306 S HN 0.588 nan 8.310 nan 0.000 0.506 307 c N 2.298 120.590 118.600 -0.513 0.000 2.637 307 c HA 0.585 5.156 4.570 0.001 0.000 0.418 307 c C 1.173 175.132 174.090 -0.217 0.000 1.319 307 c CA 0.091 56.205 56.329 -0.359 0.000 1.949 307 c CB -0.857 41.367 42.510 -0.478 0.000 2.639 307 c HN 1.027 nan 8.230 nan 0.000 0.594 308 E N 2.785 122.906 120.200 -0.131 0.000 2.344 308 E HA 0.307 4.658 4.350 0.001 0.000 0.270 308 E C 0.049 176.591 176.600 -0.097 0.000 1.021 308 E CA -0.166 56.177 56.400 -0.094 0.000 0.887 308 E CB 0.651 30.317 29.700 -0.057 0.000 0.997 308 E HN 0.910 nan 8.360 nan 0.000 0.429 309 c N 2.469 121.012 118.600 -0.095 0.000 2.534 309 c HA 0.481 5.051 4.570 0.001 0.000 0.385 309 c C 0.565 174.620 174.090 -0.058 0.000 1.264 309 c CA -0.326 55.948 56.329 -0.092 0.000 2.342 309 c CB 0.328 42.766 42.510 -0.121 0.000 2.564 309 c HN 0.949 nan 8.230 nan 0.000 0.603 310 E N 1.612 121.818 120.200 0.010 0.000 2.277 310 E HA 0.445 4.796 4.350 0.001 0.000 0.274 310 E C -0.004 176.636 176.600 0.067 0.000 1.022 310 E CA -0.085 56.379 56.400 0.108 0.000 0.853 310 E CB 0.976 30.821 29.700 0.243 0.000 1.086 310 E HN 0.826 nan 8.360 nan 0.000 0.397 311 E N 1.742 121.936 120.200 -0.009 0.000 2.415 311 E HA 0.269 4.619 4.350 0.001 0.000 0.260 311 E C 0.810 177.253 176.600 -0.261 0.000 1.016 311 E CA 0.266 56.589 56.400 -0.130 0.000 0.924 311 E CB -0.086 nan 29.700 nan 0.000 0.961 311 E HN 0.905 nan 8.360 nan 0.000 0.459 312 G N 1.262 109.805 108.800 -0.429 0.000 2.131 312 G HA2 -0.025 3.936 3.960 0.001 0.000 0.201 312 G HA3 -0.025 3.936 3.960 0.001 0.000 0.201 312 G C -0.174 174.084 174.900 -1.069 0.000 1.000 312 G CA -0.002 44.727 45.100 -0.617 0.000 0.680 312 G HN 0.884 nan 8.290 nan 0.000 0.514 313 F N -1.676 117.991 119.950 -0.471 0.000 2.686 313 F HA 0.840 5.367 4.527 0.000 0.000 0.311 313 F C -0.038 175.312 175.800 -0.750 0.000 1.128 313 F CA -1.323 56.491 58.000 -0.310 0.000 0.946 313 F CB 1.184 40.040 39.000 -0.240 0.000 1.336 313 F HN -0.013 nan 8.300 nan 0.000 0.457 314 F N -0.372 119.657 119.950 0.131 0.000 3.049 314 F HA 0.819 5.346 4.527 0.000 0.000 0.329 314 F C -0.759 175.050 175.800 0.014 0.000 1.208 314 F CA -1.202 56.824 58.000 0.043 0.000 0.956 314 F CB 1.970 40.975 39.000 0.009 0.000 1.469 314 F HN 0.160 nan 8.300 nan 0.000 0.516 315 R N 0.001 120.624 120.500 0.206 0.000 2.629 315 R HA 0.732 5.073 4.340 0.001 0.000 0.266 315 R C -1.529 174.809 176.300 0.064 0.000 1.051 315 R CA -1.033 55.115 56.100 0.080 0.000 0.895 315 R CB 2.200 32.502 30.300 0.005 0.000 1.246 315 R HN 0.753 nan 8.270 nan 0.000 0.459 316 A N 2.090 124.925 122.820 0.026 0.000 2.269 316 A HA 0.561 4.881 4.320 0.001 0.000 0.319 316 A C -1.769 175.815 177.584 0.001 0.000 1.110 316 A CA -1.483 50.562 52.037 0.012 0.000 0.847 316 A CB 0.182 19.183 19.000 0.001 0.000 1.161 316 A HN 0.519 nan 8.150 nan 0.000 0.497 317 P HA -0.153 nan 4.420 nan 0.000 0.221 317 P C 0.356 177.657 177.300 0.001 0.000 1.145 317 P CA 1.272 64.374 63.100 0.002 0.000 0.795 317 P CB 0.228 31.930 31.700 0.002 0.000 0.775 318 Q N -1.109 118.689 119.800 -0.003 0.000 2.135 318 Q HA 0.261 4.601 4.340 0.001 0.000 0.231 318 Q C -0.689 175.306 176.000 -0.008 0.000 0.817 318 Q CA -0.198 55.605 55.803 -0.001 0.000 1.073 318 Q CB -0.141 28.598 28.738 0.001 0.000 1.176 318 Q HN 0.061 nan 8.270 nan 0.000 0.478 319 D N 3.168 123.556 120.400 -0.020 0.000 2.210 319 D HA 0.443 5.083 4.640 0.001 0.000 0.249 319 D C -2.258 174.000 176.300 -0.069 0.000 1.062 319 D CA -1.429 52.550 54.000 -0.036 0.000 0.891 319 D CB 1.400 42.179 40.800 -0.035 0.000 1.186 319 D HN 0.042 nan 8.370 nan 0.000 0.432 320 P HA 0.293 nan 4.420 nan 0.000 0.278 320 P C -0.576 176.615 177.300 -0.182 0.000 1.238 320 P CA -0.492 62.538 63.100 -0.116 0.000 0.794 320 P CB 1.151 32.824 31.700 -0.045 0.000 0.955 321 A N 1.368 123.994 122.820 -0.325 0.000 2.276 321 A HA 0.037 4.358 4.320 0.001 0.000 0.212 321 A C 1.666 179.080 177.584 -0.282 0.000 1.230 321 A CA 0.950 52.772 52.037 -0.359 0.000 0.844 321 A CB -0.992 17.674 19.000 -0.557 0.000 0.860 321 A HN 0.558 nan 8.150 nan 0.000 0.486 322 S N -0.858 114.779 115.700 -0.106 0.000 2.460 322 S HA 0.116 4.586 4.470 0.001 0.000 0.226 322 S C 1.118 175.698 174.600 -0.033 0.000 1.057 322 S CA 0.239 58.452 58.200 0.020 0.000 0.948 322 S CB -0.636 62.636 63.200 0.121 0.000 0.822 322 S HN 0.506 nan 8.310 nan 0.000 0.512 323 M N 4.101 123.676 119.600 -0.043 0.000 2.802 323 M HA 0.210 4.690 4.480 0.001 0.000 0.335 323 M C -2.408 173.860 176.300 -0.053 0.000 1.744 323 M CA -1.708 53.570 55.300 -0.037 0.000 1.363 323 M CB 0.023 32.606 32.600 -0.029 0.000 1.965 323 M HN 0.058 nan 8.290 nan 0.000 0.460 324 P HA -0.090 nan 4.420 nan 0.000 0.277 324 P C -0.724 176.554 177.300 -0.037 0.000 1.269 324 P CA -0.234 62.824 63.100 -0.071 0.000 0.840 324 P CB 0.376 32.032 31.700 -0.073 0.000 1.156 325 c N 0.441 119.019 118.600 -0.037 0.000 2.576 325 c HA 0.430 5.000 4.570 0.001 0.000 0.401 325 c C 1.066 175.217 174.090 0.101 0.000 1.314 325 c CA 0.344 56.682 56.329 0.014 0.000 1.855 325 c CB -1.164 41.317 42.510 -0.049 0.000 2.537 325 c HN 0.622 nan 8.230 nan 0.000 0.578 326 T N 2.304 116.964 114.554 0.177 0.000 2.807 326 T HA 0.845 5.196 4.350 0.001 0.000 0.277 326 T C -0.781 174.105 174.700 0.310 0.000 1.006 326 T CA -0.859 61.365 62.100 0.205 0.000 1.006 326 T CB 1.495 70.437 68.868 0.125 0.000 1.274 326 T HN 0.865 nan 8.240 nan 0.000 0.569 327 R N -1.184 119.435 120.500 0.198 0.000 2.710 327 R HA 0.620 4.960 4.340 0.001 0.000 0.270 327 R C -3.450 172.866 176.300 0.027 0.000 1.021 327 R CA -2.146 54.035 56.100 0.135 0.000 0.889 327 R CB 0.421 30.773 30.300 0.086 0.000 1.243 327 R HN 0.341 nan 8.270 nan 0.000 0.464 328 P HA 0.098 nan 4.420 nan 0.000 0.269 328 P C -2.429 174.857 177.300 -0.023 0.000 1.217 328 P CA -0.806 62.261 63.100 -0.055 0.000 0.783 328 P CB 0.080 31.725 31.700 -0.092 0.000 0.898 329 P HA 0.100 nan 4.420 nan 0.000 0.290 329 P C -0.492 176.819 177.300 0.019 0.000 1.276 329 P CA -0.323 62.777 63.100 0.001 0.000 0.808 329 P CB 0.676 32.369 31.700 -0.012 0.000 0.966 330 S N 2.245 117.957 115.700 0.020 0.000 2.569 330 S HA 0.321 4.791 4.470 0.001 0.000 0.274 330 S C 0.681 175.319 174.600 0.064 0.000 1.353 330 S CA -0.590 57.625 58.200 0.025 0.000 1.023 330 S CB -0.127 63.074 63.200 0.001 0.000 0.876 330 S HN 0.688 nan 8.310 nan 0.000 0.540 331 A N 2.247 125.107 122.820 0.067 0.000 2.425 331 A HA 0.502 4.823 4.320 0.001 0.000 0.242 331 A C -2.226 175.444 177.584 0.142 0.000 1.077 331 A CA -1.461 50.640 52.037 0.107 0.000 0.781 331 A CB -1.089 17.948 19.000 0.061 0.000 1.020 331 A HN 0.702 nan 8.150 nan 0.000 0.494 332 P HA -0.101 nan 4.420 nan 0.000 0.263 332 P C 0.672 178.091 177.300 0.198 0.000 1.168 332 P CA 0.706 63.944 63.100 0.229 0.000 0.759 332 P CB 0.149 31.960 31.700 0.186 0.000 0.782 333 H N 2.873 121.947 119.070 0.007 0.000 2.321 333 H HA -0.066 4.491 4.556 0.001 0.000 0.300 333 H C -0.131 175.179 175.328 -0.031 0.000 1.087 333 H CA 0.899 56.856 56.048 -0.150 0.000 1.319 333 H CB 0.119 29.626 29.762 -0.425 0.000 1.379 333 H HN 0.442 nan 8.280 nan 0.000 0.501 334 Y N 0.630 120.964 120.300 0.056 0.000 2.350 334 Y HA 0.281 4.831 4.550 0.001 0.000 0.338 334 Y C -0.870 175.071 175.900 0.069 0.000 0.961 334 Y CA -1.374 56.705 58.100 -0.036 0.000 1.100 334 Y CB 1.981 40.381 38.460 -0.099 0.000 1.179 334 Y HN 0.080 nan 8.280 nan 0.000 0.454 335 L N 4.108 125.464 121.223 0.221 0.000 2.346 335 L HA 0.676 5.017 4.340 0.001 0.000 0.276 335 L C -0.167 176.767 176.870 0.106 0.000 1.006 335 L CA -0.281 54.657 54.840 0.164 0.000 0.817 335 L CB 1.698 43.814 42.059 0.096 0.000 1.272 335 L HN 0.799 nan 8.230 nan 0.000 0.421 336 T N 0.785 115.416 114.554 0.127 0.000 2.816 336 T HA 0.902 5.252 4.350 0.001 0.000 0.299 336 T C -0.958 173.813 174.700 0.119 0.000 1.230 336 T CA -0.335 61.816 62.100 0.085 0.000 1.007 336 T CB 1.765 70.660 68.868 0.046 0.000 1.289 336 T HN 0.961 nan 8.240 nan 0.000 0.508 337 A N 1.298 124.175 122.820 0.095 0.000 3.005 337 A HA 0.595 4.916 4.320 0.001 0.000 0.308 337 A C -0.315 177.319 177.584 0.083 0.000 1.173 337 A CA -0.608 51.500 52.037 0.117 0.000 0.796 337 A CB 0.453 19.548 19.000 0.159 0.000 1.325 337 A HN 0.947 nan 8.150 nan 0.000 0.467 338 V N 2.111 122.065 119.914 0.066 0.000 2.442 338 V HA 0.114 4.235 4.120 0.001 0.000 0.272 338 V C 1.561 177.682 176.094 0.046 0.000 0.989 338 V CA 1.347 63.673 62.300 0.043 0.000 1.123 338 V CB 0.499 32.339 31.823 0.029 0.000 1.008 338 V HN 0.933 nan 8.190 nan 0.000 0.469 339 G N 4.960 113.783 108.800 0.038 0.000 3.180 339 G HA2 0.275 4.236 3.960 0.001 0.000 0.246 339 G HA3 0.275 4.236 3.960 0.001 0.000 0.246 339 G C 0.576 175.490 174.900 0.024 0.000 0.939 339 G CA 0.196 45.317 45.100 0.035 0.000 1.920 339 G HN 0.915 nan 8.290 nan 0.000 0.612 340 M N 0.940 120.555 119.600 0.025 0.000 2.760 340 M HA 0.568 5.048 4.480 0.001 0.000 0.314 340 M C 1.597 177.906 176.300 0.015 0.000 1.582 340 M CA 0.482 55.792 55.300 0.017 0.000 1.484 340 M CB -1.298 31.312 32.600 0.016 0.000 1.621 340 M HN 1.837 nan 8.290 nan 0.000 0.470 341 G N 1.792 110.599 108.800 0.011 0.000 2.866 341 G HA2 0.104 4.065 3.960 0.001 0.000 0.274 341 G HA3 0.104 4.065 3.960 0.001 0.000 0.274 341 G C 1.082 175.988 174.900 0.011 0.000 1.413 341 G CA 1.220 46.325 45.100 0.009 0.000 0.997 341 G HN 2.319 nan 8.290 nan 0.000 0.559 342 A N -0.092 122.736 122.820 0.013 0.000 2.211 342 A HA 0.566 4.886 4.320 0.001 0.000 0.208 342 A C 0.851 178.449 177.584 0.023 0.000 1.250 342 A CA 1.354 53.400 52.037 0.016 0.000 0.935 342 A CB 0.295 19.302 19.000 0.011 0.000 0.982 342 A HN 0.666 nan 8.150 nan 0.000 0.490 343 K N 1.412 121.825 120.400 0.021 0.000 2.253 343 K HA 0.479 4.800 4.320 0.001 0.000 0.277 343 K C -0.567 176.056 176.600 0.039 0.000 1.053 343 K CA -0.592 55.710 56.287 0.024 0.000 0.892 343 K CB 1.980 34.490 32.500 0.018 0.000 1.102 343 K HN 0.113 nan 8.250 nan 0.000 0.469 344 V N 0.292 120.240 119.914 0.056 0.000 2.421 344 V HA 0.082 4.202 4.120 0.001 0.000 0.271 344 V C 0.212 176.361 176.094 0.093 0.000 1.031 344 V CA -0.633 61.717 62.300 0.083 0.000 1.032 344 V CB 0.158 32.056 31.823 0.125 0.000 1.009 344 V HN 0.709 nan 8.190 nan 0.000 0.477 345 E N 5.154 125.400 120.200 0.077 0.000 2.257 345 E HA 0.322 4.672 4.350 0.001 0.000 0.278 345 E C -0.737 175.931 176.600 0.113 0.000 1.049 345 E CA -0.071 56.375 56.400 0.077 0.000 0.876 345 E CB 0.805 30.532 29.700 0.045 0.000 1.035 345 E HN 0.814 nan 8.360 nan 0.000 0.419 346 L N 6.002 127.319 121.223 0.158 0.000 2.292 346 L HA 0.486 4.826 4.340 0.001 0.000 0.284 346 L C 0.084 177.131 176.870 0.294 0.000 1.065 346 L CA -0.460 54.541 54.840 0.268 0.000 0.806 346 L CB 0.758 43.015 42.059 0.330 0.000 1.175 346 L HN 0.553 nan 8.230 nan 0.000 0.431 347 R N 4.484 125.165 120.500 0.302 0.000 2.510 347 R HA 0.382 4.723 4.340 0.001 0.000 0.294 347 R C -1.827 174.606 176.300 0.222 0.000 1.056 347 R CA -0.672 55.480 56.100 0.086 0.000 0.918 347 R CB 1.718 32.023 30.300 0.008 0.000 1.187 347 R HN 0.607 nan 8.270 nan 0.000 0.437 348 W N 0.665 121.916 121.300 -0.082 0.000 3.129 348 W HA 0.454 5.114 4.660 0.001 0.000 0.333 348 W C -0.909 175.559 176.519 -0.084 0.000 1.141 348 W CA -0.971 56.326 57.345 -0.080 0.000 1.224 348 W CB 0.950 30.323 29.460 -0.145 0.000 1.393 348 W HN 0.093 nan 8.180 nan 0.000 0.499 349 T N 4.518 119.147 114.554 0.124 0.000 2.918 349 T HA 0.296 4.646 4.350 0.001 0.000 0.302 349 T C -2.239 172.542 174.700 0.136 0.000 1.045 349 T CA -0.539 61.603 62.100 0.069 0.000 1.114 349 T CB 0.555 69.471 68.868 0.080 0.000 0.965 349 T HN 0.197 nan 8.240 nan 0.000 0.540 350 P HA 0.333 nan 4.420 nan 0.000 0.279 350 P C -2.458 174.950 177.300 0.181 0.000 1.239 350 P CA -1.628 61.626 63.100 0.257 0.000 0.789 350 P CB -0.163 31.657 31.700 0.201 0.000 0.933 351 P HA -0.095 nan 4.420 nan 0.000 0.269 351 P C 0.782 178.094 177.300 0.020 0.000 1.185 351 P CA 0.492 63.661 63.100 0.115 0.000 0.769 351 P CB 0.392 32.159 31.700 0.111 0.000 0.809 352 Q N 0.503 120.265 119.800 -0.062 0.000 2.398 352 Q HA -0.033 4.307 4.340 0.001 0.000 0.204 352 Q C -0.068 175.886 176.000 -0.075 0.000 0.932 352 Q CA 0.722 56.439 55.803 -0.144 0.000 0.916 352 Q CB 0.351 28.884 28.738 -0.342 0.000 1.024 352 Q HN 0.431 nan 8.270 nan 0.000 0.504 353 D N -0.608 119.771 120.400 -0.035 0.000 2.421 353 D HA 0.063 4.704 4.640 0.001 0.000 0.254 353 D C 0.289 176.596 176.300 0.012 0.000 1.238 353 D CA -0.035 53.961 54.000 -0.006 0.000 0.919 353 D CB 1.354 42.153 40.800 -0.003 0.000 1.152 353 D HN 0.088 nan 8.370 nan 0.000 0.552 354 S N 1.578 117.289 115.700 0.017 0.000 2.469 354 S HA 0.066 4.537 4.470 0.001 0.000 0.238 354 S C 1.551 176.163 174.600 0.019 0.000 0.998 354 S CA 0.534 58.744 58.200 0.016 0.000 0.957 354 S CB -0.110 63.098 63.200 0.014 0.000 0.764 354 S HN 0.813 nan 8.310 nan 0.000 0.514 355 G N 0.916 109.738 108.800 0.036 0.000 2.248 355 G HA2 0.152 4.113 3.960 0.001 0.000 0.263 355 G HA3 0.152 4.113 3.960 0.001 0.000 0.263 355 G C 0.879 175.819 174.900 0.068 0.000 1.082 355 G CA 0.182 45.315 45.100 0.055 0.000 0.863 355 G HN 1.659 nan 8.290 nan 0.000 0.495 356 G N -1.426 107.416 108.800 0.069 0.000 2.280 356 G HA2 -0.306 3.655 3.960 0.001 0.000 0.282 356 G HA3 -0.306 3.655 3.960 0.001 0.000 0.282 356 G C 0.592 175.515 174.900 0.039 0.000 1.000 356 G CA 1.709 46.847 45.100 0.064 0.000 0.751 356 G HN 1.079 nan 8.290 nan 0.000 0.515 357 R N -0.987 119.529 120.500 0.026 0.000 2.923 357 R HA 0.674 5.014 4.340 0.001 0.000 0.252 357 R C -0.318 175.982 176.300 -0.000 0.000 1.130 357 R CA -0.821 55.286 56.100 0.011 0.000 1.043 357 R CB 1.199 31.504 30.300 0.007 0.000 1.205 357 R HN 0.253 nan 8.270 nan 0.000 0.495 358 E N 1.533 121.729 120.200 -0.007 0.000 3.935 358 E HA 0.096 4.447 4.350 0.001 0.000 0.226 358 E C -1.213 175.374 176.600 -0.022 0.000 1.220 358 E CA -0.045 56.347 56.400 -0.013 0.000 1.226 358 E CB 0.645 30.342 29.700 -0.006 0.000 1.237 358 E HN 0.582 nan 8.360 nan 0.000 0.417 359 D N 0.905 121.284 120.400 -0.036 0.000 3.279 359 D HA 0.094 4.735 4.640 0.001 0.000 0.336 359 D C -0.056 176.198 176.300 -0.077 0.000 1.512 359 D CA -0.292 53.681 54.000 -0.045 0.000 0.754 359 D CB -0.366 40.415 40.800 -0.032 0.000 1.278 359 D HN 0.186 nan 8.370 nan 0.000 0.553 360 I N 0.944 121.444 120.570 -0.117 0.000 2.428 360 I HA 0.272 4.443 4.170 0.001 0.000 0.289 360 I C 0.388 176.331 176.117 -0.290 0.000 1.019 360 I CA -1.033 60.139 61.300 -0.214 0.000 1.351 360 I CB 1.839 39.670 38.000 -0.282 0.000 1.412 360 I HN -0.006 nan 8.210 nan 0.000 0.513 361 V N 3.530 123.275 119.914 -0.282 0.000 2.380 361 V HA 0.394 4.515 4.120 0.001 0.000 0.286 361 V C -0.831 175.160 176.094 -0.172 0.000 1.015 361 V CA -0.839 61.346 62.300 -0.193 0.000 0.834 361 V CB 0.413 32.191 31.823 -0.075 0.000 1.009 361 V HN 0.475 nan 8.190 nan 0.000 0.428 362 Y N 3.281 123.613 120.300 0.053 0.000 2.496 362 Y HA 0.485 5.036 4.550 0.001 0.000 0.334 362 Y C 1.254 177.110 175.900 -0.073 0.000 1.080 362 Y CA 0.208 58.323 58.100 0.024 0.000 1.355 362 Y CB 1.159 39.714 38.460 0.158 0.000 1.193 362 Y HN 0.871 nan 8.280 nan 0.000 0.523 363 S N 2.705 118.402 115.700 -0.005 0.000 2.454 363 S HA 0.810 5.280 4.470 0.001 0.000 0.306 363 S C -0.843 173.502 174.600 -0.424 0.000 1.100 363 S CA -0.894 57.163 58.200 -0.240 0.000 1.087 363 S CB 1.409 64.549 63.200 -0.099 0.000 1.019 363 S HN 0.344 nan 8.310 nan 0.000 0.480 364 V N 1.664 121.183 119.914 -0.658 0.000 2.604 364 V HA 0.846 4.967 4.120 0.001 0.000 0.305 364 V C 0.436 176.208 176.094 -0.537 0.000 1.043 364 V CA -0.586 61.372 62.300 -0.570 0.000 0.888 364 V CB 1.255 32.727 31.823 -0.585 0.000 0.995 364 V HN 1.111 nan 8.190 nan 0.000 0.429 365 T N 0.975 115.323 114.554 -0.344 0.000 2.910 365 T HA 0.790 5.141 4.350 0.001 0.000 0.287 365 T C -0.612 174.095 174.700 0.011 0.000 1.050 365 T CA -0.468 61.536 62.100 -0.159 0.000 1.011 365 T CB 2.027 70.823 68.868 -0.118 0.000 1.195 365 T HN 1.050 nan 8.240 nan 0.000 0.540 366 c N 0.038 118.727 118.600 0.148 0.000 3.318 366 c HA 0.929 5.499 4.570 0.001 0.000 0.329 366 c C -1.356 172.861 174.090 0.211 0.000 1.449 366 c CA -0.173 56.367 56.329 0.352 0.000 1.397 366 c CB 1.022 43.800 42.510 0.446 0.000 1.810 366 c HN 1.250 nan 8.230 nan 0.000 0.449 367 E N -0.413 119.893 120.200 0.177 0.000 2.415 367 E HA 0.396 4.746 4.350 0.001 0.000 0.271 367 E C -1.932 174.758 176.600 0.151 0.000 1.094 367 E CA -0.390 56.091 56.400 0.134 0.000 0.881 367 E CB 1.798 31.562 29.700 0.106 0.000 1.581 367 E HN 0.629 nan 8.360 nan 0.000 0.460 368 Q N 0.804 120.682 119.800 0.129 0.000 3.660 368 Q HA 0.278 4.619 4.340 0.001 0.000 0.194 368 Q C -1.783 174.286 176.000 0.116 0.000 0.872 368 Q CA -0.217 55.660 55.803 0.123 0.000 0.756 368 Q CB 0.957 29.785 28.738 0.150 0.000 1.443 368 Q HN 0.424 nan 8.270 nan 0.000 0.460 369 c N 3.169 121.820 118.600 0.085 0.000 2.311 369 c HA 0.210 4.781 4.570 0.001 0.000 0.357 369 c C -0.010 174.163 174.090 0.138 0.000 1.086 369 c CA -0.610 55.778 56.329 0.098 0.000 1.486 369 c CB -1.160 41.387 42.510 0.063 0.000 1.974 369 c HN 0.622 nan 8.230 nan 0.000 0.508 370 W N 7.309 128.600 121.300 -0.016 0.000 2.322 370 W HA 0.427 5.088 4.660 0.001 0.000 0.307 370 W C -2.623 173.895 176.519 -0.002 0.000 1.220 370 W CA -2.282 55.053 57.345 -0.018 0.000 1.210 370 W CB 0.946 30.387 29.460 -0.033 0.000 1.223 370 W HN 0.384 nan 8.180 nan 0.000 0.511 374 G N -0.520 108.306 108.800 0.043 0.000 3.163 374 G HA2 0.396 4.357 3.960 0.001 0.000 0.152 374 G HA3 0.396 4.357 3.960 0.001 0.000 0.152 374 G C 0.110 175.043 174.900 0.055 0.000 1.379 374 G CA 1.006 46.143 45.100 0.062 0.000 0.789 374 G HN 1.203 nan 8.290 nan 0.000 0.960 375 E N 0.606 120.819 120.200 0.021 0.000 2.498 375 E HA 0.399 4.749 4.350 0.001 0.000 0.252 375 E C 0.259 176.894 176.600 0.059 0.000 1.025 375 E CA 0.040 56.451 56.400 0.018 0.000 0.938 375 E CB -0.472 29.213 29.700 -0.024 0.000 0.947 375 E HN 0.441 nan 8.360 nan 0.000 0.478 376 c N 2.149 120.784 118.600 0.058 0.000 2.520 376 c HA 0.925 5.495 4.570 0.001 0.000 0.376 376 c C 1.171 175.301 174.090 0.067 0.000 1.268 376 c CA 0.722 57.094 56.329 0.072 0.000 2.414 376 c CB 0.632 43.179 42.510 0.061 0.000 2.521 376 c HN 1.184 nan 8.230 nan 0.000 0.618 377 G N 3.373 112.221 108.800 0.080 0.000 2.299 377 G HA2 0.388 4.349 3.960 0.001 0.000 0.312 377 G HA3 0.388 4.349 3.960 0.001 0.000 0.312 377 G C -3.303 171.652 174.900 0.092 0.000 1.654 377 G CA -0.638 44.507 45.100 0.075 0.000 0.912 377 G HN 0.436 nan 8.290 nan 0.000 0.667 378 P HA 0.113 nan 4.420 nan 0.000 0.268 378 P C 1.162 178.533 177.300 0.118 0.000 1.189 378 P CA -0.297 62.862 63.100 0.099 0.000 0.771 378 P CB 0.506 32.253 31.700 0.080 0.000 0.822 379 c N 1.640 120.326 118.600 0.144 0.000 2.912 379 c HA -0.011 4.560 4.570 0.001 0.000 0.308 379 c C 0.780 174.956 174.090 0.142 0.000 1.391 379 c CA 0.353 56.783 56.329 0.170 0.000 2.018 379 c CB -0.948 41.684 42.510 0.204 0.000 2.286 379 c HN 0.550 nan 8.230 nan 0.000 0.729 380 E N -0.093 120.194 120.200 0.146 0.000 2.222 380 E HA 0.461 4.811 4.350 0.001 0.000 0.267 380 E C -0.025 176.645 176.600 0.117 0.000 0.884 380 E CA -0.320 56.150 56.400 0.117 0.000 0.764 380 E CB 1.434 31.198 29.700 0.107 0.000 1.169 380 E HN 0.645 nan 8.360 nan 0.000 0.413 381 A N 1.905 124.789 122.820 0.106 0.000 2.259 381 A HA -0.153 4.168 4.320 0.001 0.000 0.212 381 A C 1.982 179.616 177.584 0.082 0.000 1.178 381 A CA 1.306 53.412 52.037 0.114 0.000 0.734 381 A CB -0.734 18.326 19.000 0.100 0.000 0.774 381 A HN 0.624 nan 8.150 nan 0.000 0.481 382 S N 0.241 115.980 115.700 0.066 0.000 2.402 382 S HA -0.099 4.371 4.470 0.001 0.000 0.233 382 S C 1.031 175.637 174.600 0.010 0.000 1.030 382 S CA 0.784 59.011 58.200 0.044 0.000 1.003 382 S CB -1.858 61.375 63.200 0.054 0.000 0.813 382 S HN 1.157 nan 8.310 nan 0.000 0.477 383 V N -0.222 119.683 119.914 -0.015 0.000 2.963 383 V HA 0.720 4.840 4.120 0.001 0.000 0.306 383 V C 0.260 176.205 176.094 -0.249 0.000 1.077 383 V CA -0.435 61.778 62.300 -0.144 0.000 1.124 383 V CB 0.048 31.736 31.823 -0.224 0.000 0.987 383 V HN 0.793 nan 8.190 nan 0.000 0.487 384 R N 2.185 122.484 120.500 -0.336 0.000 2.778 384 R HA 0.827 5.168 4.340 0.001 0.000 0.277 384 R C -1.119 174.905 176.300 -0.460 0.000 0.977 384 R CA -0.597 55.348 56.100 -0.258 0.000 0.950 384 R CB 1.215 31.464 30.300 -0.086 0.000 1.165 384 R HN 0.911 nan 8.270 nan 0.000 0.474 385 Y N -0.731 119.573 120.300 0.008 0.000 2.876 385 Y HA 0.560 5.110 4.550 0.001 0.000 0.318 385 Y C 1.271 177.175 175.900 0.006 0.000 1.275 385 Y CA -0.140 57.959 58.100 -0.002 0.000 1.144 385 Y CB 2.355 40.802 38.460 -0.022 0.000 1.376 385 Y HN 0.581 nan 8.280 nan 0.000 0.589 386 S N -1.136 114.684 115.700 0.200 0.000 2.855 386 S HA 0.565 5.035 4.470 0.001 0.000 0.249 386 S C -0.575 174.077 174.600 0.086 0.000 1.033 386 S CA -0.291 57.973 58.200 0.108 0.000 1.038 386 S CB 0.184 63.428 63.200 0.074 0.000 0.960 386 S HN 0.606 nan 8.310 nan 0.000 0.548 387 E N 0.760 121.015 120.200 0.092 0.000 2.419 387 E HA 0.425 4.775 4.350 0.001 0.000 0.285 387 E C -3.211 173.381 176.600 -0.013 0.000 1.079 387 E CA -0.908 55.515 56.400 0.039 0.000 0.864 387 E CB 0.914 30.635 29.700 0.035 0.000 1.216 387 E HN 0.047 nan 8.360 nan 0.000 0.428 388 P HA 0.088 nan 4.420 nan 0.000 0.267 388 P C -2.006 175.220 177.300 -0.122 0.000 1.200 388 P CA -0.783 62.288 63.100 -0.048 0.000 0.772 388 P CB 0.241 31.938 31.700 -0.004 0.000 0.855 389 P HA -0.144 nan 4.420 nan 0.000 0.212 389 P C 0.141 177.308 177.300 -0.222 0.000 1.180 389 P CA 1.601 64.538 63.100 -0.273 0.000 0.906 389 P CB -0.013 31.610 31.700 -0.128 0.000 0.782 390 H N -0.696 118.304 119.070 -0.118 0.000 2.483 390 H HA 0.388 4.944 4.556 0.001 0.000 0.338 390 H C 0.562 175.868 175.328 -0.036 0.000 1.152 390 H CA -0.105 55.897 56.048 -0.077 0.000 1.264 390 H CB 0.685 30.401 29.762 -0.076 0.000 1.510 390 H HN 0.271 nan 8.280 nan 0.000 0.530 391 G N 1.876 110.730 108.800 0.090 0.000 2.547 391 G HA2 -0.204 3.756 3.960 0.001 0.000 0.226 391 G HA3 -0.204 3.756 3.960 0.001 0.000 0.226 391 G C -1.129 173.818 174.900 0.079 0.000 0.871 391 G CA -0.513 44.624 45.100 0.061 0.000 1.142 391 G HN 0.296 nan 8.290 nan 0.000 0.362 392 L N 2.736 124.045 121.223 0.143 0.000 2.372 392 L HA 0.625 4.965 4.340 0.001 0.000 0.273 392 L C 1.478 178.509 176.870 0.269 0.000 0.989 392 L CA 0.242 55.211 54.840 0.215 0.000 0.841 392 L CB 1.862 44.108 42.059 0.312 0.000 1.225 392 L HN 0.712 nan 8.230 nan 0.000 0.414 393 T N 0.004 114.648 114.554 0.149 0.000 3.219 393 T HA 0.272 4.622 4.350 0.001 0.000 0.249 393 T C 0.897 175.666 174.700 0.115 0.000 1.099 393 T CA 0.111 62.282 62.100 0.118 0.000 0.988 393 T CB -0.123 68.775 68.868 0.051 0.000 0.999 393 T HN 0.368 nan 8.240 nan 0.000 0.550 394 R N 0.396 120.970 120.500 0.122 0.000 2.923 394 R HA 0.528 4.868 4.340 0.001 0.000 0.252 394 R C 0.782 176.970 176.300 -0.186 0.000 1.130 394 R CA -0.209 55.878 56.100 -0.022 0.000 1.043 394 R CB 1.201 31.467 30.300 -0.057 0.000 1.205 394 R HN 0.259 nan 8.270 nan 0.000 0.495 395 T N -2.507 111.702 114.554 -0.576 0.000 3.215 395 T HA 0.201 4.551 4.350 0.001 0.000 0.271 395 T C -0.348 173.075 174.700 -2.127 0.000 1.012 395 T CA -0.225 60.978 62.100 -1.496 0.000 0.899 395 T CB -0.155 68.104 68.868 -1.014 0.000 1.089 395 T HN 0.514 nan 8.240 nan 0.000 0.552 396 S N -0.166 114.827 115.700 -1.179 0.000 2.580 396 S HA 0.677 5.147 4.470 0.001 0.000 0.281 396 S C -0.786 173.782 174.600 -0.053 0.000 1.129 396 S CA -0.224 57.654 58.200 -0.536 0.000 0.862 396 S CB 1.365 64.360 63.200 -0.342 0.000 1.090 396 S HN 1.063 nan 8.310 nan 0.000 0.451 397 V N -1.196 118.795 119.914 0.129 0.000 3.149 397 V HA 0.975 5.096 4.120 0.001 0.000 0.310 397 V C -1.031 175.125 176.094 0.103 0.000 1.353 397 V CA -0.748 61.618 62.300 0.111 0.000 1.040 397 V CB 1.268 33.173 31.823 0.136 0.000 1.136 397 V HN 1.170 nan 8.190 nan 0.000 0.477 398 T N 0.724 115.346 114.554 0.113 0.000 3.170 398 T HA 0.512 4.862 4.350 0.001 0.000 0.315 398 T C -0.878 173.880 174.700 0.095 0.000 0.967 398 T CA -0.265 61.890 62.100 0.092 0.000 1.024 398 T CB 1.166 70.068 68.868 0.057 0.000 1.018 398 T HN 0.802 nan 8.240 nan 0.000 0.449 399 V N 4.115 124.074 119.914 0.076 0.000 2.322 399 V HA 0.379 4.500 4.120 0.001 0.000 0.258 399 V C 0.888 176.936 176.094 -0.078 0.000 1.074 399 V CA -0.552 61.720 62.300 -0.047 0.000 0.909 399 V CB -0.264 31.546 31.823 -0.022 0.000 1.090 399 V HN 1.018 nan 8.190 nan 0.000 0.486 400 S N 2.576 118.217 115.700 -0.097 0.000 2.730 400 S HA 0.571 5.041 4.470 0.001 0.000 0.284 400 S C 0.198 174.737 174.600 -0.102 0.000 1.153 400 S CA -0.398 57.763 58.200 -0.064 0.000 0.995 400 S CB 1.365 64.546 63.200 -0.031 0.000 1.058 400 S HN 0.802 nan 8.310 nan 0.000 0.552 401 D N -0.330 120.040 120.400 -0.050 0.000 2.798 401 D HA -0.123 4.517 4.640 0.001 0.000 0.237 401 D C -0.929 175.362 176.300 -0.014 0.000 1.092 401 D CA 0.320 54.296 54.000 -0.040 0.000 0.727 401 D CB -1.418 39.340 40.800 -0.070 0.000 1.087 401 D HN 0.592 nan 8.370 nan 0.000 0.437 402 L N 0.279 121.519 121.223 0.027 0.000 2.304 402 L HA 0.539 4.880 4.340 0.001 0.000 0.268 402 L C 0.807 177.740 176.870 0.105 0.000 1.010 402 L CA -0.850 54.061 54.840 0.119 0.000 0.813 402 L CB 1.575 43.727 42.059 0.156 0.000 1.315 402 L HN 0.022 nan 8.230 nan 0.000 0.445 403 E N 1.951 122.227 120.200 0.127 0.000 2.102 403 E HA 0.340 4.690 4.350 0.001 0.000 0.263 403 E C -2.466 174.023 176.600 -0.185 0.000 0.894 403 E CA -1.892 54.463 56.400 -0.075 0.000 0.746 403 E CB 1.413 31.012 29.700 -0.168 0.000 1.129 403 E HN 0.229 nan 8.360 nan 0.000 0.416 404 P HA -0.065 nan 4.420 nan 0.000 0.262 404 P C -1.041 176.171 177.300 -0.147 0.000 1.182 404 P CA 0.711 63.746 63.100 -0.108 0.000 0.761 404 P CB 0.169 31.836 31.700 -0.056 0.000 0.795 405 H N 2.044 120.930 119.070 -0.307 0.000 3.685 405 H HA -0.080 4.476 4.556 0.001 0.000 0.369 405 H C -1.386 173.596 175.328 -0.576 0.000 1.080 405 H CA 0.163 55.988 56.048 -0.372 0.000 1.157 405 H CB -1.009 28.551 29.762 -0.337 0.000 1.461 405 H HN 0.448 nan 8.280 nan 0.000 0.387 406 M N 4.418 123.746 119.600 -0.454 0.000 2.366 406 M HA 0.162 4.643 4.480 0.001 0.000 0.287 406 M C -0.707 175.384 176.300 -0.349 0.000 1.083 406 M CA -0.365 54.634 55.300 -0.502 0.000 0.934 406 M CB 0.729 32.789 32.600 -0.900 0.000 1.852 406 M HN 0.380 nan 8.290 nan 0.000 0.502 407 N N 2.810 121.385 118.700 -0.208 0.000 2.944 407 N HA 0.029 4.769 4.740 0.001 0.000 0.288 407 N C -0.959 174.510 175.510 -0.070 0.000 1.334 407 N CA 0.472 53.454 53.050 -0.114 0.000 1.063 407 N CB -0.609 37.846 38.487 -0.054 0.000 1.386 407 N HN 0.632 nan 8.380 nan 0.000 0.552 408 Y N 0.565 120.734 120.300 -0.218 0.000 2.764 408 Y HA -0.180 4.370 4.550 0.001 0.000 0.390 408 Y C 0.640 176.291 175.900 -0.415 0.000 1.406 408 Y CA -0.232 57.659 58.100 -0.348 0.000 1.916 408 Y CB -0.451 37.746 38.460 -0.440 0.000 1.392 408 Y HN 0.100 nan 8.280 nan 0.000 0.447 409 T N 5.119 119.621 114.554 -0.087 0.000 2.851 409 T HA 0.239 4.589 4.350 0.001 0.000 0.298 409 T C -0.395 174.276 174.700 -0.050 0.000 0.977 409 T CA 0.263 62.332 62.100 -0.050 0.000 1.126 409 T CB 0.222 69.113 68.868 0.038 0.000 0.916 409 T HN 0.342 nan 8.240 nan 0.000 0.529 410 F N 0.999 120.962 119.950 0.022 0.000 2.563 410 F HA 0.573 5.100 4.527 0.001 0.000 0.316 410 F C 0.512 176.299 175.800 -0.023 0.000 1.076 410 F CA -1.102 56.883 58.000 -0.025 0.000 0.921 410 F CB 2.614 41.579 39.000 -0.058 0.000 1.209 410 F HN 0.372 nan 8.300 nan 0.000 0.462 411 T N 2.654 117.293 114.554 0.142 0.000 3.109 411 T HA 0.431 4.781 4.350 0.001 0.000 0.311 411 T C -1.913 172.714 174.700 -0.121 0.000 1.011 411 T CA -0.472 61.669 62.100 0.069 0.000 1.026 411 T CB 1.239 70.225 68.868 0.197 0.000 1.047 411 T HN 0.452 nan 8.240 nan 0.000 0.448 412 V N 3.859 123.657 119.914 -0.193 0.000 2.834 412 V HA 0.794 4.915 4.120 0.001 0.000 0.313 412 V C -0.382 175.637 176.094 -0.125 0.000 1.060 412 V CA -0.487 61.595 62.300 -0.364 0.000 0.989 412 V CB 1.758 33.098 31.823 -0.805 0.000 1.041 412 V HN 0.999 nan 8.190 nan 0.000 0.459 413 E N 3.283 123.426 120.200 -0.096 0.000 2.272 413 E HA 0.697 5.048 4.350 0.001 0.000 0.269 413 E C -1.077 175.632 176.600 0.181 0.000 0.877 413 E CA -0.880 55.559 56.400 0.065 0.000 0.755 413 E CB 1.984 31.662 29.700 -0.037 0.000 1.192 413 E HN 0.929 nan 8.360 nan 0.000 0.422 414 A N 5.039 127.986 122.820 0.213 0.000 2.279 414 A HA 0.512 4.833 4.320 0.001 0.000 0.306 414 A C -0.473 177.119 177.584 0.013 0.000 1.300 414 A CA -0.388 51.736 52.037 0.146 0.000 0.925 414 A CB 0.254 19.384 19.000 0.218 0.000 1.152 414 A HN 0.590 nan 8.150 nan 0.000 0.544 415 R N 2.224 122.681 120.500 -0.072 0.000 2.628 415 R HA 0.355 4.695 4.340 0.001 0.000 0.288 415 R C -0.251 175.985 176.300 -0.107 0.000 0.980 415 R CA -0.804 55.255 56.100 -0.068 0.000 0.891 415 R CB 1.783 32.055 30.300 -0.046 0.000 1.188 415 R HN 0.914 nan 8.270 nan 0.000 0.450 416 N N 0.653 119.302 118.700 -0.083 0.000 2.104 416 N HA 0.221 4.961 4.740 0.001 0.000 0.225 416 N C 0.968 176.440 175.510 -0.063 0.000 1.309 416 N CA 0.094 53.097 53.050 -0.079 0.000 0.944 416 N CB -0.517 37.932 38.487 -0.063 0.000 1.225 416 N HN 0.460 nan 8.380 nan 0.000 0.350 417 G N -0.857 107.912 108.800 -0.051 0.000 2.768 417 G HA2 0.052 4.012 3.960 0.001 0.000 0.201 417 G HA3 0.052 4.012 3.960 0.001 0.000 0.201 417 G C 0.982 175.851 174.900 -0.052 0.000 1.089 417 G CA 0.541 45.615 45.100 -0.044 0.000 0.787 417 G HN 0.567 nan 8.290 nan 0.000 0.547 418 V N 0.158 120.039 119.914 -0.055 0.000 3.636 418 V HA 0.234 4.355 4.120 0.001 0.000 0.279 418 V C 1.369 177.361 176.094 -0.170 0.000 1.263 418 V CA 1.149 63.391 62.300 -0.096 0.000 1.182 418 V CB -0.182 31.613 31.823 -0.047 0.000 0.955 418 V HN 0.078 nan 8.190 nan 0.000 0.443 419 S N 0.978 116.605 115.700 -0.121 0.000 2.754 419 S HA 0.298 4.768 4.470 0.001 0.000 0.223 419 S C 1.565 176.092 174.600 -0.121 0.000 0.951 419 S CA 0.684 58.812 58.200 -0.121 0.000 0.954 419 S CB 0.196 63.349 63.200 -0.079 0.000 0.780 419 S HN 0.866 nan 8.310 nan 0.000 0.509 420 G N 0.507 109.224 108.800 -0.139 0.000 2.759 420 G HA2 0.184 4.145 3.960 0.001 0.000 0.208 420 G HA3 0.184 4.145 3.960 0.001 0.000 0.208 420 G C 0.625 175.435 174.900 -0.150 0.000 1.076 420 G CA -0.267 44.763 45.100 -0.117 0.000 0.789 420 G HN 0.465 nan 8.290 nan 0.000 0.546 421 L N 1.696 122.772 121.223 -0.246 0.000 2.873 421 L HA 0.419 4.760 4.340 0.001 0.000 0.252 421 L C -0.287 176.352 176.870 -0.385 0.000 1.266 421 L CA -0.069 54.569 54.840 -0.337 0.000 1.111 421 L CB 0.143 41.853 42.059 -0.582 0.000 1.440 421 L HN -0.005 nan 8.230 nan 0.000 0.427 422 V N -1.215 118.561 119.914 -0.231 0.000 2.775 422 V HA 0.138 4.258 4.120 0.001 0.000 0.295 422 V C 0.769 176.807 176.094 -0.094 0.000 1.226 422 V CA 0.025 62.223 62.300 -0.171 0.000 0.934 422 V CB 2.218 33.928 31.823 -0.189 0.000 1.056 422 V HN 0.398 nan 8.190 nan 0.000 0.436 423 T N 1.484 116.001 114.554 -0.061 0.000 3.010 423 T HA 0.077 4.428 4.350 0.001 0.000 0.252 423 T C 1.185 175.878 174.700 -0.011 0.000 1.047 423 T CA 0.964 63.045 62.100 -0.032 0.000 1.140 423 T CB -0.069 68.787 68.868 -0.021 0.000 0.885 423 T HN 0.772 nan 8.240 nan 0.000 0.464 424 S N 2.686 118.378 115.700 -0.014 0.000 2.714 424 S HA 0.088 4.558 4.470 0.001 0.000 0.318 424 S C 0.413 175.027 174.600 0.025 0.000 1.219 424 S CA -0.473 57.730 58.200 0.004 0.000 1.175 424 S CB -0.340 62.850 63.200 -0.015 0.000 0.961 424 S HN 0.227 nan 8.310 nan 0.000 0.518 425 R N 2.754 123.306 120.500 0.086 0.000 2.637 425 R HA 0.341 4.682 4.340 0.001 0.000 0.269 425 R C -0.132 176.277 176.300 0.182 0.000 1.089 425 R CA -0.239 55.961 56.100 0.167 0.000 1.177 425 R CB 0.975 31.465 30.300 0.317 0.000 1.091 425 R HN 0.481 nan 8.270 nan 0.000 0.540 426 S N 1.761 117.605 115.700 0.240 0.000 2.620 426 S HA 0.491 4.961 4.470 0.001 0.000 0.244 426 S C -1.290 173.477 174.600 0.277 0.000 1.192 426 S CA -0.696 57.599 58.200 0.159 0.000 1.148 426 S CB 0.021 63.262 63.200 0.069 0.000 1.106 426 S HN 0.446 nan 8.310 nan 0.000 0.474 427 F N 1.143 121.091 119.950 -0.003 0.000 2.692 427 F HA 0.833 5.360 4.527 0.001 0.000 0.320 427 F C -0.739 175.057 175.800 -0.007 0.000 1.123 427 F CA -1.478 56.515 58.000 -0.011 0.000 0.961 427 F CB 1.313 40.292 39.000 -0.034 0.000 1.383 427 F HN 0.333 nan 8.300 nan 0.000 0.483 428 R N 0.707 121.264 120.500 0.094 0.000 2.584 428 R HA 0.659 4.999 4.340 0.001 0.000 0.276 428 R C -1.681 174.647 176.300 0.048 0.000 1.046 428 R CA -0.295 55.809 56.100 0.006 0.000 0.906 428 R CB 2.251 32.568 30.300 0.030 0.000 1.215 428 R HN 1.107 nan 8.270 nan 0.000 0.449 429 T N 0.341 114.920 114.554 0.041 0.000 2.906 429 T HA 0.940 5.291 4.350 0.001 0.000 0.295 429 T C -0.952 173.787 174.700 0.064 0.000 1.075 429 T CA -0.471 61.676 62.100 0.077 0.000 1.005 429 T CB 2.057 70.993 68.868 0.113 0.000 1.136 429 T HN 0.741 nan 8.240 nan 0.000 0.498 430 A N 1.033 123.908 122.820 0.092 0.000 2.586 430 A HA 0.857 5.178 4.320 0.001 0.000 0.290 430 A C -0.863 176.773 177.584 0.088 0.000 1.086 430 A CA -0.946 51.138 52.037 0.079 0.000 0.665 430 A CB 1.277 20.322 19.000 0.075 0.000 1.279 430 A HN 1.087 nan 8.150 nan 0.000 0.423 431 S N -1.051 114.675 115.700 0.044 0.000 2.569 431 S HA 0.859 5.329 4.470 0.001 0.000 0.280 431 S C -0.798 173.797 174.600 -0.007 0.000 1.111 431 S CA -0.171 58.028 58.200 -0.003 0.000 0.887 431 S CB 1.812 65.005 63.200 -0.012 0.000 1.095 431 S HN 1.957 nan 8.310 nan 0.000 0.476 432 V N -1.160 118.739 119.914 -0.026 0.000 3.147 432 V HA 0.893 5.013 4.120 0.001 0.000 0.299 432 V C -1.006 175.093 176.094 0.008 0.000 1.302 432 V CA -0.768 61.530 62.300 -0.002 0.000 1.015 432 V CB 1.684 33.526 31.823 0.032 0.000 1.086 432 V HN 0.785 nan 8.190 nan 0.000 0.437 433 S N 2.705 118.380 115.700 -0.041 0.000 2.571 433 S HA 0.824 5.295 4.470 0.001 0.000 0.284 433 S C -0.757 173.800 174.600 -0.072 0.000 1.128 433 S CA -0.372 57.765 58.200 -0.105 0.000 0.970 433 S CB 1.811 64.868 63.200 -0.239 0.000 1.039 433 S HN 0.893 nan 8.310 nan 0.000 0.485 434 I N 2.710 123.250 120.570 -0.051 0.000 2.822 434 I HA 0.834 5.004 4.170 0.001 0.000 0.312 434 I C 0.241 176.336 176.117 -0.036 0.000 1.011 434 I CA 0.420 61.706 61.300 -0.022 0.000 1.105 434 I CB 1.503 39.516 38.000 0.021 0.000 1.291 434 I HN 0.926 nan 8.210 nan 0.000 0.474 435 N N 0.000 118.687 118.700 -0.022 0.000 1.763 435 N HA 0.000 4.740 4.740 0.001 0.000 0.220 435 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 435 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 435 N HN 0.000 nan 8.380 nan 0.000 0.667