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 1g6q_1_5 DATA FIRST_RESID 28 DATA SEQUENCE DHYGIHEEML QDTVRTLSYR NAIIQNKDLF KDKIVLDVGC GTGILSMFAA DATA SEQUENCE KHGAKHVIGV DMSSIIEMAK ELVELNGFSD KITLLRGKLE DVHLPFPKVD DATA SEQUENCE IIISEWMGYF LLYESMMDTV LYARDHYLVE GGLIFPDKCS IHLAGLEDSQ DATA SEQUENCE YKDEKLNYWQ DVYGFDYSPF VPLVLHEPIV DTVERNNVNT TSDKLIEFDL DATA SEQUENCE NTVKISDLAF KSNFKLTAKR QDMINGIVTW FDIVFPAPKG KRPVEFSTGP DATA SEQUENCE HAPYTHWKQT IFYFPDDLDA ETGDTIEGEL VCSPNEKNNR DLNIKISYKF DATA SEQUENCE ESNGIDGNSR SRKNEGSYLM H 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.309 176.300 0.015 0.000 2.045 28 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 28 D CB 0.000 40.852 40.800 0.086 0.000 0.688 29 H N -1.100 118.023 119.070 0.089 0.000 4.443 29 H HA -0.131 4.425 4.556 0.001 0.000 0.305 29 H C 0.630 176.026 175.328 0.112 0.000 0.701 29 H CA 0.499 56.599 56.048 0.086 0.000 0.852 29 H CB -1.646 28.118 29.762 0.003 0.000 1.134 29 H HN 0.120 nan 8.280 nan 0.000 0.326 30 Y N 1.749 122.144 120.300 0.158 0.000 2.193 30 Y HA -0.154 4.397 4.550 0.001 0.000 0.285 30 Y C 2.118 178.088 175.900 0.117 0.000 1.166 30 Y CA 1.484 59.655 58.100 0.119 0.000 1.181 30 Y CB -0.870 37.624 38.460 0.057 0.000 0.976 30 Y HN 0.725 nan 8.280 nan 0.000 0.520 31 G N 1.982 110.289 108.800 -0.821 0.000 2.681 31 G HA2 -0.372 3.588 3.960 0.001 0.000 0.220 31 G HA3 -0.372 3.588 3.960 0.001 0.000 0.220 31 G C 1.662 176.376 174.900 -0.311 0.000 1.210 31 G CA 2.526 47.186 45.100 -0.733 0.000 0.783 31 G HN 0.591 nan 8.290 nan 0.000 0.609 32 I N -0.195 120.239 120.570 -0.226 0.000 2.194 32 I HA -0.251 3.920 4.170 0.001 0.000 0.246 32 I C 2.563 178.474 176.117 -0.343 0.000 1.093 32 I CA 1.496 62.634 61.300 -0.270 0.000 1.355 32 I CB -0.444 37.393 38.000 -0.272 0.000 1.046 32 I HN 0.228 nan 8.210 nan 0.000 0.413 33 H N 0.113 119.118 119.070 -0.108 0.000 2.436 33 H HA -0.083 4.474 4.556 0.001 0.000 0.294 33 H C 2.114 177.399 175.328 -0.072 0.000 1.048 33 H CA 1.254 57.251 56.048 -0.085 0.000 1.353 33 H CB 0.041 29.785 29.762 -0.029 0.000 1.414 33 H HN 0.481 nan 8.280 nan 0.000 0.536 34 E N 1.220 121.456 120.200 0.059 0.000 2.106 34 E HA -0.172 4.178 4.350 0.001 0.000 0.192 34 E C 2.063 178.640 176.600 -0.038 0.000 0.984 34 E CA 0.813 57.246 56.400 0.055 0.000 0.806 34 E CB 0.230 29.999 29.700 0.115 0.000 0.750 34 E HN 0.468 nan 8.360 nan 0.000 0.458 35 E N 0.022 120.149 120.200 -0.120 0.000 2.031 35 E HA -0.212 4.138 4.350 0.001 0.000 0.193 35 E C 2.149 178.596 176.600 -0.256 0.000 0.994 35 E CA 1.662 57.963 56.400 -0.165 0.000 0.800 35 E CB -0.019 29.554 29.700 -0.213 0.000 0.752 35 E HN 0.305 nan 8.360 nan 0.000 0.447 36 M N 0.119 119.487 119.600 -0.386 0.000 2.159 36 M HA -0.172 4.309 4.480 0.001 0.000 0.263 36 M C 2.315 178.496 176.300 -0.199 0.000 1.063 36 M CA 1.187 56.216 55.300 -0.453 0.000 1.110 36 M CB -0.253 32.084 32.600 -0.439 0.000 1.374 36 M HN 0.213 nan 8.290 nan 0.000 0.411 37 L N -0.458 120.702 121.223 -0.105 0.000 2.217 37 L HA -0.163 4.177 4.340 0.001 0.000 0.211 37 L C 2.288 179.153 176.870 -0.009 0.000 1.107 37 L CA 1.002 55.821 54.840 -0.034 0.000 0.783 37 L CB -0.406 41.648 42.059 -0.007 0.000 0.919 37 L HN 0.373 nan 8.230 nan 0.000 0.442 38 Q N -0.888 118.904 119.800 -0.013 0.000 2.424 38 Q HA -0.076 4.264 4.340 0.001 0.000 0.204 38 Q C 0.290 176.319 176.000 0.048 0.000 0.933 38 Q CA 0.039 55.856 55.803 0.023 0.000 0.929 38 Q CB 0.200 28.957 28.738 0.031 0.000 1.037 38 Q HN 0.219 nan 8.270 nan 0.000 0.511 39 D N 0.980 121.392 120.400 0.020 0.000 2.498 39 D HA -0.044 4.596 4.640 0.001 0.000 0.229 39 D C 1.060 177.383 176.300 0.039 0.000 1.188 39 D CA 0.226 54.255 54.000 0.049 0.000 1.028 39 D CB 0.543 41.349 40.800 0.010 0.000 1.087 39 D HN 0.218 nan 8.370 nan 0.000 0.510 40 T N -0.377 114.212 114.554 0.058 0.000 2.685 40 T HA -0.248 4.102 4.350 0.001 0.000 0.268 40 T C 2.033 176.745 174.700 0.020 0.000 1.034 40 T CA 1.488 63.616 62.100 0.046 0.000 1.149 40 T CB -0.589 68.309 68.868 0.051 0.000 0.860 40 T HN 0.167 nan 8.240 nan 0.000 0.449 41 V N 2.200 122.115 119.914 0.003 0.000 2.287 41 V HA -0.209 3.911 4.120 0.001 0.000 0.248 41 V C 3.016 178.993 176.094 -0.195 0.000 1.053 41 V CA 2.240 64.500 62.300 -0.068 0.000 1.027 41 V CB -0.912 30.878 31.823 -0.056 0.000 0.646 41 V HN 0.530 nan 8.190 nan 0.000 0.447 42 R N 0.359 120.767 120.500 -0.154 0.000 2.075 42 R HA -0.167 4.174 4.340 0.001 0.000 0.230 42 R C 2.356 178.724 176.300 0.113 0.000 1.140 42 R CA 2.507 58.547 56.100 -0.100 0.000 0.928 42 R CB -0.930 29.437 30.300 0.111 0.000 0.834 42 R HN 0.569 nan 8.270 nan 0.000 0.429 43 T N 2.388 116.997 114.554 0.090 0.000 2.708 43 T HA -0.090 4.260 4.350 0.001 0.000 0.266 43 T C 2.044 176.824 174.700 0.133 0.000 1.037 43 T CA 1.480 63.667 62.100 0.146 0.000 1.146 43 T CB -0.284 68.673 68.868 0.148 0.000 0.865 43 T HN 0.197 nan 8.240 nan 0.000 0.435 44 L N 0.989 122.247 121.223 0.057 0.000 2.083 44 L HA -0.115 4.226 4.340 0.001 0.000 0.209 44 L C 2.918 179.757 176.870 -0.053 0.000 1.083 44 L CA 0.944 55.770 54.840 -0.023 0.000 0.752 44 L CB -0.727 41.326 42.059 -0.011 0.000 0.899 44 L HN 0.250 nan 8.230 nan 0.000 0.433 45 S N -1.070 114.631 115.700 0.003 0.000 2.356 45 S HA -0.198 4.272 4.470 0.001 0.000 0.223 45 S C 1.890 176.384 174.600 -0.178 0.000 1.032 45 S CA 1.335 59.539 58.200 0.006 0.000 1.005 45 S CB -0.378 62.919 63.200 0.162 0.000 0.867 45 S HN 0.326 nan 8.310 nan 0.000 0.449 46 Y N 1.577 121.771 120.300 -0.178 0.000 2.224 46 Y HA -0.054 4.497 4.550 0.001 0.000 0.289 46 Y C 2.553 178.197 175.900 -0.428 0.000 1.146 46 Y CA 1.155 59.062 58.100 -0.322 0.000 1.182 46 Y CB -0.290 38.174 38.460 0.006 0.000 0.983 46 Y HN 0.115 nan 8.280 nan 0.000 0.524 47 R N 0.713 121.007 120.500 -0.343 0.000 2.109 47 R HA -0.216 4.124 4.340 0.001 0.000 0.227 47 R C 1.784 177.778 176.300 -0.509 0.000 1.132 47 R CA 2.256 57.893 56.100 -0.773 0.000 0.907 47 R CB -0.598 29.168 30.300 -0.889 0.000 0.825 47 R HN 0.363 nan 8.270 nan 0.000 0.432 48 N N -0.070 118.428 118.700 -0.337 0.000 2.258 48 N HA -0.187 4.554 4.740 0.001 0.000 0.187 48 N C 1.545 176.929 175.510 -0.209 0.000 1.012 48 N CA 1.192 54.101 53.050 -0.234 0.000 0.870 48 N CB -0.094 38.312 38.487 -0.135 0.000 0.977 48 N HN 0.361 nan 8.380 nan 0.000 0.434 49 A N 0.891 123.537 122.820 -0.290 0.000 1.855 49 A HA -0.050 4.270 4.320 0.001 0.000 0.215 49 A C 2.120 179.659 177.584 -0.074 0.000 1.191 49 A CA 0.876 52.781 52.037 -0.220 0.000 0.613 49 A CB -0.550 18.062 19.000 -0.647 0.000 0.829 49 A HN 0.189 nan 8.150 nan 0.000 0.442 50 I N -0.089 120.351 120.570 -0.217 0.000 2.264 50 I HA -0.275 3.895 4.170 0.001 0.000 0.248 50 I C 2.279 178.288 176.117 -0.179 0.000 1.111 50 I CA 1.283 62.477 61.300 -0.178 0.000 1.382 50 I CB -0.344 37.434 38.000 -0.369 0.000 1.060 50 I HN 0.334 nan 8.210 nan 0.000 0.418 51 I N 0.260 120.603 120.570 -0.378 0.000 2.163 51 I HA -0.365 3.805 4.170 0.001 0.000 0.243 51 I C 2.686 178.742 176.117 -0.101 0.000 1.085 51 I CA 1.544 62.628 61.300 -0.361 0.000 1.347 51 I CB -0.485 37.286 38.000 -0.382 0.000 1.044 51 I HN 0.348 nan 8.210 nan 0.000 0.408 52 Q N 0.964 120.736 119.800 -0.045 0.000 2.135 52 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 52 Q C 1.432 177.485 176.000 0.089 0.000 0.981 52 Q CA 1.417 57.236 55.803 0.027 0.000 0.856 52 Q CB 0.031 28.790 28.738 0.035 0.000 0.902 52 Q HN 0.532 nan 8.270 nan 0.000 0.425 53 N N 0.563 119.360 118.700 0.162 0.000 2.314 53 N HA -0.031 4.709 4.740 0.001 0.000 0.200 53 N C 0.946 176.629 175.510 0.290 0.000 1.135 53 N CA 0.328 53.508 53.050 0.218 0.000 0.835 53 N CB 0.258 38.938 38.487 0.321 0.000 0.989 53 N HN 0.382 nan 8.380 nan 0.000 0.478 54 K N 0.537 121.086 120.400 0.248 0.000 2.152 54 K HA -0.135 4.185 4.320 0.001 0.000 0.206 54 K C 0.627 177.372 176.600 0.242 0.000 1.048 54 K CA 1.327 57.783 56.287 0.283 0.000 0.933 54 K CB 0.011 32.607 32.500 0.159 0.000 0.721 54 K HN -0.094 nan 8.250 nan 0.000 0.447 55 D N 1.106 121.599 120.400 0.156 0.000 2.178 55 D HA -0.069 4.572 4.640 0.001 0.000 0.202 55 D C 1.894 178.254 176.300 0.100 0.000 0.974 55 D CA 0.670 54.740 54.000 0.116 0.000 0.841 55 D CB 0.004 40.852 40.800 0.080 0.000 0.953 55 D HN 0.130 nan 8.370 nan 0.000 0.478 56 L N -0.408 120.864 121.223 0.081 0.000 2.291 56 L HA -0.033 4.308 4.340 0.001 0.000 0.214 56 L C 2.035 178.888 176.870 -0.028 0.000 1.120 56 L CA 0.967 55.809 54.840 0.004 0.000 0.799 56 L CB -0.834 41.193 42.059 -0.054 0.000 0.925 56 L HN 0.036 nan 8.230 nan 0.000 0.446 57 F N 0.545 120.538 119.950 0.072 0.000 2.179 57 F HA -0.110 4.417 4.527 0.001 0.000 0.292 57 F C 2.328 178.167 175.800 0.065 0.000 1.089 57 F CA 0.523 58.560 58.000 0.062 0.000 1.295 57 F CB -0.031 38.994 39.000 0.041 0.000 1.041 57 F HN -0.058 nan 8.300 nan 0.000 0.487 58 K N -0.032 120.528 120.400 0.267 0.000 2.265 58 K HA -0.313 4.007 4.320 0.001 0.000 0.210 58 K C 0.997 177.685 176.600 0.147 0.000 1.036 58 K CA 2.165 58.556 56.287 0.173 0.000 0.934 58 K CB -0.377 32.200 32.500 0.128 0.000 0.765 58 K HN 0.365 nan 8.250 nan 0.000 0.485 59 D N -0.357 120.128 120.400 0.141 0.000 2.423 59 D HA 0.029 4.669 4.640 0.001 0.000 0.212 59 D C 0.239 176.624 176.300 0.142 0.000 1.060 59 D CA 0.292 54.364 54.000 0.119 0.000 0.872 59 D CB 0.244 41.097 40.800 0.089 0.000 1.012 59 D HN -0.022 nan 8.370 nan 0.000 0.503 60 K N 0.980 121.482 120.400 0.170 0.000 2.276 60 K HA 0.256 4.576 4.320 0.001 0.000 0.259 60 K C 0.240 176.979 176.600 0.232 0.000 1.001 60 K CA -0.231 56.166 56.287 0.182 0.000 0.927 60 K CB 1.113 33.704 32.500 0.151 0.000 0.969 60 K HN 0.009 nan 8.250 nan 0.000 0.490 61 I N 1.924 122.629 120.570 0.224 0.000 2.359 61 I HA 0.364 4.534 4.170 0.001 0.000 0.294 61 I C -1.137 175.124 176.117 0.241 0.000 0.987 61 I CA -0.844 60.617 61.300 0.270 0.000 1.225 61 I CB 1.205 39.413 38.000 0.347 0.000 1.366 61 I HN 0.261 nan 8.210 nan 0.000 0.466 62 V N 8.559 128.610 119.914 0.229 0.000 2.656 62 V HA 0.510 4.630 4.120 0.001 0.000 0.307 62 V C -1.488 174.688 176.094 0.136 0.000 1.051 62 V CA -0.694 61.736 62.300 0.216 0.000 0.893 62 V CB 2.112 34.143 31.823 0.348 0.000 0.999 62 V HN 0.676 nan 8.190 nan 0.000 0.426 63 L N 5.279 126.584 121.223 0.136 0.000 2.287 63 L HA 0.645 4.985 4.340 0.001 0.000 0.287 63 L C -0.496 176.438 176.870 0.107 0.000 1.022 63 L CA 0.226 55.117 54.840 0.085 0.000 0.814 63 L CB 1.390 43.487 42.059 0.063 0.000 1.217 63 L HN 0.739 nan 8.230 nan 0.000 0.420 64 D N 4.493 124.930 120.400 0.063 0.000 2.428 64 D HA 0.205 4.845 4.640 0.001 0.000 0.221 64 D C -0.669 175.677 176.300 0.078 0.000 1.123 64 D CA -0.112 53.936 54.000 0.081 0.000 0.869 64 D CB 1.001 41.819 40.800 0.030 0.000 1.032 64 D HN 0.332 nan 8.370 nan 0.000 0.506 65 V N 2.574 122.564 119.914 0.126 0.000 2.530 65 V HA 0.404 4.525 4.120 0.001 0.000 0.282 65 V C 1.505 177.673 176.094 0.123 0.000 1.048 65 V CA -0.078 62.292 62.300 0.117 0.000 0.997 65 V CB 1.091 33.001 31.823 0.145 0.000 0.987 65 V HN 0.819 nan 8.190 nan 0.000 0.477 66 G N 3.372 112.225 108.800 0.087 0.000 2.314 66 G HA2 -0.287 3.673 3.960 0.001 0.000 0.292 66 G HA3 -0.287 3.673 3.960 0.001 0.000 0.292 66 G C 0.830 175.771 174.900 0.069 0.000 1.059 66 G CA 0.388 45.539 45.100 0.084 0.000 0.982 66 G HN 1.401 nan 8.290 nan 0.000 0.505 67 C N -1.679 117.645 119.300 0.040 0.000 2.419 67 C HA 0.373 4.833 4.460 0.001 0.000 0.281 67 C C 2.954 177.949 174.990 0.009 0.000 1.336 67 C CA 0.799 59.825 59.018 0.013 0.000 1.770 67 C CB -1.302 26.426 27.740 -0.019 0.000 1.929 67 C HN 2.409 nan 8.230 nan 0.000 0.509 68 G N 1.629 110.450 108.800 0.035 0.000 2.686 68 G HA2 -0.446 3.515 3.960 0.001 0.000 0.329 68 G HA3 -0.446 3.515 3.960 0.001 0.000 0.329 68 G C 1.029 175.866 174.900 -0.105 0.000 1.187 68 G CA 2.595 47.728 45.100 0.055 0.000 0.965 68 G HN 1.377 nan 8.290 nan 0.000 0.549 69 T N -0.660 113.825 114.554 -0.115 0.000 3.219 69 T HA 0.450 4.801 4.350 0.001 0.000 0.249 69 T C 2.302 176.933 174.700 -0.116 0.000 1.099 69 T CA 1.354 63.362 62.100 -0.154 0.000 0.988 69 T CB -0.019 68.770 68.868 -0.131 0.000 0.999 69 T HN 2.639 nan 8.240 nan 0.000 0.550 70 G N 1.349 110.089 108.800 -0.099 0.000 2.196 70 G HA2 -0.351 3.610 3.960 0.001 0.000 0.268 70 G HA3 -0.351 3.610 3.960 0.001 0.000 0.268 70 G C 0.690 175.493 174.900 -0.162 0.000 0.975 70 G CA 0.412 45.444 45.100 -0.114 0.000 0.648 70 G HN 0.586 nan 8.290 nan 0.000 0.538 71 I N 0.637 121.099 120.570 -0.180 0.000 2.145 71 I HA -0.207 3.964 4.170 0.001 0.000 0.244 71 I C 2.653 178.582 176.117 -0.314 0.000 1.075 71 I CA 2.425 63.542 61.300 -0.304 0.000 1.332 71 I CB -0.238 37.619 38.000 -0.238 0.000 1.033 71 I HN 0.411 nan 8.210 nan 0.000 0.410 72 L N -0.794 120.365 121.223 -0.108 0.000 2.056 72 L HA -0.192 4.149 4.340 0.001 0.000 0.207 72 L C 2.541 179.384 176.870 -0.046 0.000 1.078 72 L CA 1.465 56.327 54.840 0.037 0.000 0.749 72 L CB -0.901 41.179 42.059 0.034 0.000 0.901 72 L HN 0.175 nan 8.230 nan 0.000 0.433 73 S N -0.020 115.611 115.700 -0.115 0.000 2.359 73 S HA -0.244 4.226 4.470 0.001 0.000 0.223 73 S C 2.009 176.419 174.600 -0.316 0.000 1.039 73 S CA 1.727 59.820 58.200 -0.178 0.000 1.042 73 S CB -0.317 62.782 63.200 -0.168 0.000 0.915 73 S HN 0.319 nan 8.310 nan 0.000 0.439 74 M N -0.127 119.240 119.600 -0.389 0.000 2.149 74 M HA -0.103 4.378 4.480 0.001 0.000 0.261 74 M C 1.719 177.676 176.300 -0.572 0.000 1.064 74 M CA 1.379 56.283 55.300 -0.659 0.000 1.102 74 M CB -0.466 31.845 32.600 -0.482 0.000 1.369 74 M HN 0.224 nan 8.290 nan 0.000 0.408 75 F N 0.404 120.171 119.950 -0.305 0.000 2.171 75 F HA -0.145 4.382 4.527 0.001 0.000 0.300 75 F C 2.590 178.242 175.800 -0.247 0.000 1.090 75 F CA 1.146 59.033 58.000 -0.188 0.000 1.293 75 F CB -1.220 37.715 39.000 -0.107 0.000 1.013 75 F HN 0.106 nan 8.300 nan 0.000 0.486 76 A N -0.025 122.661 122.820 -0.223 0.000 1.841 76 A HA -0.033 4.287 4.320 0.001 0.000 0.214 76 A C 2.501 179.824 177.584 -0.435 0.000 1.195 76 A CA 1.924 53.638 52.037 -0.538 0.000 0.611 76 A CB -1.402 17.318 19.000 -0.467 0.000 0.835 76 A HN 0.278 nan 8.150 nan 0.000 0.443 77 A N -0.267 122.289 122.820 -0.440 0.000 1.892 77 A HA -0.250 4.070 4.320 0.001 0.000 0.218 77 A C 2.162 179.535 177.584 -0.351 0.000 1.188 77 A CA 2.233 54.014 52.037 -0.428 0.000 0.631 77 A CB -0.567 17.981 19.000 -0.752 0.000 0.822 77 A HN 0.547 nan 8.150 nan 0.000 0.447 78 K N -1.214 118.876 120.400 -0.516 0.000 2.211 78 K HA -0.194 4.126 4.320 0.001 0.000 0.204 78 K C 0.864 177.170 176.600 -0.490 0.000 1.047 78 K CA 1.670 57.776 56.287 -0.301 0.000 0.935 78 K CB -0.186 32.136 32.500 -0.297 0.000 0.728 78 K HN 0.746 nan 8.250 nan 0.000 0.452 79 H N -1.224 117.772 119.070 -0.124 0.000 2.505 79 H HA 0.258 4.814 4.556 0.001 0.000 0.289 79 H C -0.247 175.040 175.328 -0.069 0.000 1.052 79 H CA 0.266 56.252 56.048 -0.103 0.000 1.156 79 H CB 1.038 30.693 29.762 -0.178 0.000 1.507 79 H HN 0.362 nan 8.280 nan 0.000 0.548 80 G N 0.455 109.246 108.800 -0.015 0.000 3.409 80 G HA2 0.266 4.226 3.960 0.001 0.000 0.686 80 G HA3 0.266 4.226 3.960 0.001 0.000 0.686 80 G C -0.722 174.226 174.900 0.079 0.000 1.017 80 G CA -0.454 44.677 45.100 0.053 0.000 0.854 80 G HN 0.651 nan 8.290 nan 0.000 0.508 81 A N 2.663 125.535 122.820 0.086 0.000 2.582 81 A HA 0.811 5.131 4.320 0.001 0.000 0.297 81 A C 0.751 178.421 177.584 0.143 0.000 1.059 81 A CA 0.574 52.698 52.037 0.145 0.000 0.705 81 A CB 1.179 20.247 19.000 0.114 0.000 1.279 81 A HN 1.339 nan 8.150 nan 0.000 0.404 82 K N -0.115 120.390 120.400 0.175 0.000 2.148 82 K HA -0.052 4.268 4.320 0.001 0.000 0.204 82 K C 0.182 176.927 176.600 0.242 0.000 1.050 82 K CA 1.733 58.125 56.287 0.174 0.000 0.942 82 K CB -0.102 32.504 32.500 0.177 0.000 0.724 82 K HN 0.788 nan 8.250 nan 0.000 0.446 83 H N -2.290 116.826 119.070 0.077 0.000 3.037 83 H HA 0.344 4.900 4.556 0.001 0.000 0.336 83 H C -2.001 173.344 175.328 0.027 0.000 1.323 83 H CA -0.797 55.262 56.048 0.018 0.000 1.159 83 H CB 1.949 31.681 29.762 -0.050 0.000 1.882 83 H HN -0.190 nan 8.280 nan 0.000 0.535 84 V N 3.987 123.718 119.914 -0.304 0.000 2.482 84 V HA 0.282 4.402 4.120 0.001 0.000 0.295 84 V C -0.592 175.295 176.094 -0.344 0.000 1.026 84 V CA -0.717 61.443 62.300 -0.235 0.000 0.856 84 V CB 1.788 33.494 31.823 -0.195 0.000 1.001 84 V HN 0.591 nan 8.190 nan 0.000 0.424 85 I N 4.493 124.949 120.570 -0.191 0.000 2.312 85 I HA 0.706 4.877 4.170 0.001 0.000 0.290 85 I C 0.474 176.528 176.117 -0.105 0.000 1.008 85 I CA 0.193 61.393 61.300 -0.166 0.000 1.226 85 I CB 0.994 38.933 38.000 -0.102 0.000 1.371 85 I HN 0.726 nan 8.210 nan 0.000 0.468 86 G N 7.228 115.962 108.800 -0.110 0.000 2.368 86 G HA2 0.584 4.545 3.960 0.001 0.000 0.320 86 G HA3 0.584 4.545 3.960 0.001 0.000 0.320 86 G C -1.202 173.660 174.900 -0.064 0.000 1.158 86 G CA -0.294 44.762 45.100 -0.074 0.000 0.912 86 G HN 0.433 nan 8.290 nan 0.000 0.456 87 V N 2.482 122.371 119.914 -0.041 0.000 2.735 87 V HA 0.683 4.803 4.120 0.001 0.000 0.310 87 V C -0.928 175.158 176.094 -0.014 0.000 1.061 87 V CA -0.775 61.501 62.300 -0.040 0.000 0.913 87 V CB 2.175 33.970 31.823 -0.046 0.000 1.005 87 V HN 0.801 nan 8.190 nan 0.000 0.428 88 D N 3.532 123.923 120.400 -0.015 0.000 2.878 88 D HA 0.223 4.864 4.640 0.001 0.000 0.211 88 D C 0.171 176.471 176.300 0.000 0.000 1.271 88 D CA -0.454 53.548 54.000 0.004 0.000 0.845 88 D CB 2.036 42.845 40.800 0.015 0.000 1.679 88 D HN 0.634 nan 8.370 nan 0.000 0.536 89 M N 1.442 121.046 119.600 0.006 0.000 2.704 89 M HA 0.163 4.644 4.480 0.001 0.000 0.215 89 M C -0.143 176.163 176.300 0.010 0.000 1.156 89 M CA 0.053 55.355 55.300 0.004 0.000 1.002 89 M CB -0.299 32.302 32.600 0.002 0.000 1.781 89 M HN 0.152 nan 8.290 nan 0.000 0.486 90 S N -0.545 115.164 115.700 0.015 0.000 2.542 90 S HA 0.456 4.926 4.470 0.001 0.000 0.293 90 S C 0.887 175.486 174.600 -0.003 0.000 1.089 90 S CA -0.203 58.007 58.200 0.018 0.000 0.961 90 S CB 1.815 65.047 63.200 0.053 0.000 1.062 90 S HN 0.496 nan 8.310 nan 0.000 0.483 91 S N 2.276 117.969 115.700 -0.011 0.000 2.434 91 S HA -0.229 4.242 4.470 0.001 0.000 0.243 91 S C 1.593 176.163 174.600 -0.050 0.000 1.045 91 S CA 1.477 59.660 58.200 -0.029 0.000 1.019 91 S CB -0.991 62.188 63.200 -0.034 0.000 0.811 91 S HN 0.837 nan 8.310 nan 0.000 0.485 92 I N 1.761 122.291 120.570 -0.068 0.000 2.423 92 I HA -0.119 4.051 4.170 0.001 0.000 0.254 92 I C 1.934 177.975 176.117 -0.126 0.000 1.151 92 I CA 0.470 61.682 61.300 -0.147 0.000 1.421 92 I CB -0.556 37.254 38.000 -0.317 0.000 1.079 92 I HN 0.264 nan 8.210 nan 0.000 0.431 93 I N 0.491 121.013 120.570 -0.080 0.000 2.181 93 I HA -0.349 3.821 4.170 0.001 0.000 0.247 93 I C 2.491 178.572 176.117 -0.060 0.000 1.081 93 I CA 1.619 62.882 61.300 -0.063 0.000 1.340 93 I CB -1.274 36.702 38.000 -0.041 0.000 1.036 93 I HN 0.393 nan 8.210 nan 0.000 0.417 94 E N 0.397 120.565 120.200 -0.053 0.000 2.051 94 E HA -0.271 4.080 4.350 0.001 0.000 0.192 94 E C 2.131 178.698 176.600 -0.054 0.000 0.991 94 E CA 1.487 57.859 56.400 -0.045 0.000 0.799 94 E CB -0.288 29.389 29.700 -0.039 0.000 0.748 94 E HN 0.332 nan 8.360 nan 0.000 0.449 95 M N 0.844 120.402 119.600 -0.069 0.000 2.149 95 M HA -0.108 4.373 4.480 0.001 0.000 0.261 95 M C 2.028 178.282 176.300 -0.077 0.000 1.064 95 M CA 1.979 57.234 55.300 -0.075 0.000 1.102 95 M CB -0.707 31.837 32.600 -0.094 0.000 1.369 95 M HN 0.080 nan 8.290 nan 0.000 0.408 96 A N 0.005 122.772 122.820 -0.088 0.000 1.908 96 A HA -0.231 4.089 4.320 0.001 0.000 0.218 96 A C 2.181 179.730 177.584 -0.058 0.000 1.181 96 A CA 2.171 54.159 52.037 -0.081 0.000 0.627 96 A CB -0.717 18.231 19.000 -0.087 0.000 0.818 96 A HN 0.642 nan 8.150 nan 0.000 0.445 97 K N -0.260 120.110 120.400 -0.050 0.000 2.063 97 K HA -0.186 4.135 4.320 0.001 0.000 0.208 97 K C 1.983 178.563 176.600 -0.032 0.000 1.048 97 K CA 1.746 58.011 56.287 -0.036 0.000 0.928 97 K CB -0.223 32.258 32.500 -0.032 0.000 0.713 97 K HN 0.656 nan 8.250 nan 0.000 0.442 98 E N 0.857 121.035 120.200 -0.037 0.000 2.051 98 E HA -0.182 4.168 4.350 0.001 0.000 0.192 98 E C 2.117 178.695 176.600 -0.036 0.000 0.991 98 E CA 1.004 57.382 56.400 -0.036 0.000 0.799 98 E CB -0.169 29.507 29.700 -0.040 0.000 0.748 98 E HN 0.215 nan 8.360 nan 0.000 0.449 99 L N 0.907 122.106 121.223 -0.040 0.000 2.042 99 L HA -0.197 4.143 4.340 0.001 0.000 0.210 99 L C 2.717 179.583 176.870 -0.008 0.000 1.076 99 L CA 1.169 55.989 54.840 -0.035 0.000 0.749 99 L CB -0.698 41.332 42.059 -0.049 0.000 0.893 99 L HN 0.162 nan 8.230 nan 0.000 0.432 100 V N -3.181 116.735 119.914 0.004 0.000 2.515 100 V HA -0.189 3.932 4.120 0.001 0.000 0.250 100 V C 2.308 178.415 176.094 0.022 0.000 1.058 100 V CA 1.684 64.019 62.300 0.058 0.000 1.064 100 V CB -0.593 31.256 31.823 0.044 0.000 0.675 100 V HN 0.360 nan 8.190 nan 0.000 0.461 101 E N 0.899 121.091 120.200 -0.013 0.000 2.017 101 E HA -0.198 4.153 4.350 0.001 0.000 0.193 101 E C 1.939 178.502 176.600 -0.061 0.000 0.997 101 E CA 1.833 58.212 56.400 -0.034 0.000 0.804 101 E CB -0.592 29.089 29.700 -0.032 0.000 0.757 101 E HN 0.513 nan 8.360 nan 0.000 0.448 102 L N 1.167 122.357 121.223 -0.055 0.000 2.042 102 L HA -0.135 4.206 4.340 0.001 0.000 0.210 102 L C 1.408 178.219 176.870 -0.098 0.000 1.076 102 L CA 1.735 56.535 54.840 -0.067 0.000 0.749 102 L CB -0.439 41.589 42.059 -0.053 0.000 0.893 102 L HN 0.194 nan 8.230 nan 0.000 0.432 103 N N -0.167 118.473 118.700 -0.100 0.000 2.434 103 N HA 0.055 4.795 4.740 0.001 0.000 0.196 103 N C 1.042 176.252 175.510 -0.501 0.000 1.183 103 N CA 0.855 53.796 53.050 -0.183 0.000 0.849 103 N CB 0.203 38.680 38.487 -0.017 0.000 0.992 103 N HN 0.522 nan 8.380 nan 0.000 0.460 104 G N 0.640 109.190 108.800 -0.417 0.000 2.143 104 G HA2 -0.266 3.695 3.960 0.001 0.000 0.248 104 G HA3 -0.266 3.695 3.960 0.001 0.000 0.248 104 G C 0.242 174.736 174.900 -0.677 0.000 0.991 104 G CA -0.147 44.647 45.100 -0.510 0.000 0.689 104 G HN 0.352 nan 8.290 nan 0.000 0.522 105 F N 1.054 120.970 119.950 -0.057 0.000 2.682 105 F HA 0.192 4.720 4.527 0.001 0.000 0.308 105 F C 2.336 178.106 175.800 -0.049 0.000 1.093 105 F CA 0.584 58.549 58.000 -0.058 0.000 1.244 105 F CB 0.110 39.062 39.000 -0.081 0.000 1.052 105 F HN 0.258 nan 8.300 nan 0.000 0.573 106 S N 0.396 116.130 115.700 0.057 0.000 2.400 106 S HA -0.323 4.148 4.470 0.001 0.000 0.234 106 S C 1.810 176.440 174.600 0.051 0.000 1.049 106 S CA 1.941 60.163 58.200 0.037 0.000 1.039 106 S CB -0.792 62.408 63.200 -0.000 0.000 0.856 106 S HN 0.612 nan 8.310 nan 0.000 0.465 107 D N 1.904 122.340 120.400 0.061 0.000 2.123 107 D HA -0.134 4.507 4.640 0.001 0.000 0.200 107 D C 1.723 178.118 176.300 0.158 0.000 0.976 107 D CA 1.048 55.096 54.000 0.080 0.000 0.831 107 D CB -0.402 40.429 40.800 0.052 0.000 0.974 107 D HN 0.500 nan 8.370 nan 0.000 0.469 108 K N 0.015 120.513 120.400 0.165 0.000 2.228 108 K HA 0.173 4.494 4.320 0.001 0.000 0.202 108 K C 0.841 177.418 176.600 -0.039 0.000 1.051 108 K CA 0.420 56.827 56.287 0.200 0.000 0.960 108 K CB 0.652 33.255 32.500 0.172 0.000 0.743 108 K HN 0.246 nan 8.250 nan 0.000 0.458 109 I N 1.894 122.418 120.570 -0.077 0.000 2.362 109 I HA 0.121 4.291 4.170 0.001 0.000 0.289 109 I C -0.592 175.401 176.117 -0.206 0.000 0.994 109 I CA -0.493 60.666 61.300 -0.236 0.000 1.158 109 I CB 1.959 39.881 38.000 -0.130 0.000 1.315 109 I HN -0.130 nan 8.210 nan 0.000 0.451 110 T N 7.340 121.701 114.554 -0.323 0.000 2.771 110 T HA 0.610 4.960 4.350 0.001 0.000 0.281 110 T C -0.209 174.418 174.700 -0.122 0.000 0.982 110 T CA -0.477 61.535 62.100 -0.148 0.000 0.978 110 T CB 1.228 70.049 68.868 -0.079 0.000 0.930 110 T HN 0.284 nan 8.240 nan 0.000 0.447 111 L N 3.803 124.982 121.223 -0.073 0.000 2.346 111 L HA 0.622 4.963 4.340 0.001 0.000 0.276 111 L C -0.668 176.171 176.870 -0.052 0.000 1.006 111 L CA -0.941 53.857 54.840 -0.069 0.000 0.817 111 L CB 1.497 43.520 42.059 -0.060 0.000 1.272 111 L HN 0.373 nan 8.230 nan 0.000 0.421 112 L N 2.962 124.145 121.223 -0.067 0.000 2.356 112 L HA 0.550 4.890 4.340 0.001 0.000 0.277 112 L C -0.237 176.599 176.870 -0.056 0.000 0.996 112 L CA -0.738 54.059 54.840 -0.072 0.000 0.822 112 L CB 2.128 44.096 42.059 -0.153 0.000 1.256 112 L HN 0.535 nan 8.230 nan 0.000 0.413 113 R N 2.073 122.555 120.500 -0.030 0.000 2.490 113 R HA 0.759 5.100 4.340 0.001 0.000 0.278 113 R C 0.171 176.459 176.300 -0.020 0.000 1.069 113 R CA 0.901 56.988 56.100 -0.020 0.000 1.080 113 R CB 1.138 31.433 30.300 -0.007 0.000 1.030 113 R HN 0.829 nan 8.270 nan 0.000 0.491 114 G N 2.251 111.041 108.800 -0.016 0.000 2.352 114 G HA2 -0.109 3.852 3.960 0.001 0.000 0.324 114 G HA3 -0.109 3.852 3.960 0.001 0.000 0.324 114 G C -1.490 173.398 174.900 -0.020 0.000 1.249 114 G CA -0.690 44.403 45.100 -0.012 0.000 1.053 114 G HN 0.572 nan 8.290 nan 0.000 0.492 115 K N 1.384 121.770 120.400 -0.024 0.000 2.285 115 K HA 0.396 4.716 4.320 0.001 0.000 0.286 115 K C 1.542 178.113 176.600 -0.048 0.000 1.072 115 K CA -0.741 55.522 56.287 -0.039 0.000 0.913 115 K CB 1.688 34.157 32.500 -0.053 0.000 1.067 115 K HN 0.461 nan 8.250 nan 0.000 0.479 116 L N 2.854 124.052 121.223 -0.042 0.000 2.103 116 L HA -0.304 4.036 4.340 0.001 0.000 0.215 116 L C 1.141 178.025 176.870 0.022 0.000 1.080 116 L CA 2.172 57.006 54.840 -0.010 0.000 0.764 116 L CB -0.207 41.868 42.059 0.027 0.000 0.890 116 L HN 0.682 nan 8.230 nan 0.000 0.435 117 E N 0.548 120.656 120.200 -0.154 0.000 2.097 117 E HA -0.221 4.130 4.350 0.001 0.000 0.196 117 E C 1.705 178.281 176.600 -0.040 0.000 1.000 117 E CA 1.978 58.166 56.400 -0.352 0.000 0.804 117 E CB -0.214 29.153 29.700 -0.555 0.000 0.740 117 E HN 0.819 nan 8.360 nan 0.000 0.454 118 D N -1.184 119.209 120.400 -0.012 0.000 2.449 118 D HA 0.004 4.645 4.640 0.001 0.000 0.210 118 D C -0.070 176.276 176.300 0.077 0.000 1.094 118 D CA 0.035 54.066 54.000 0.052 0.000 0.846 118 D CB 0.323 41.138 40.800 0.025 0.000 1.003 118 D HN -0.068 nan 8.370 nan 0.000 0.504 119 V N 3.789 123.722 119.914 0.031 0.000 2.338 119 V HA 0.006 4.127 4.120 0.001 0.000 0.255 119 V C 0.186 176.206 176.094 -0.123 0.000 1.082 119 V CA -0.498 61.785 62.300 -0.029 0.000 0.951 119 V CB -0.947 30.820 31.823 -0.092 0.000 1.102 119 V HN 0.390 nan 8.190 nan 0.000 0.489 120 H N 3.413 122.533 119.070 0.084 0.000 1.696 120 H HA -0.208 4.348 4.556 0.001 0.000 0.343 120 H C 0.257 175.639 175.328 0.089 0.000 0.836 120 H CA -0.094 56.011 56.048 0.095 0.000 1.119 120 H CB -1.029 28.775 29.762 0.070 0.000 1.544 120 H HN 0.394 nan 8.280 nan 0.000 0.301 121 L N 1.580 122.812 121.223 0.016 0.000 2.806 121 L HA -0.056 4.285 4.340 0.001 0.000 0.282 121 L C -1.328 175.606 176.870 0.106 0.000 1.166 121 L CA -0.222 54.594 54.840 -0.039 0.000 0.969 121 L CB -0.017 41.908 42.059 -0.223 0.000 1.304 121 L HN 0.535 nan 8.230 nan 0.000 0.474 122 P HA 0.160 nan 4.420 nan 0.000 0.228 122 P C -0.705 176.787 177.300 0.320 0.000 1.748 122 P CA 0.131 63.343 63.100 0.187 0.000 0.909 122 P CB -0.292 31.481 31.700 0.122 0.000 1.882 123 F N 0.011 119.999 119.950 0.064 0.000 3.598 123 F HA 0.073 4.600 4.527 0.001 0.000 0.487 123 F C -2.103 173.755 175.800 0.098 0.000 0.739 123 F CA -1.666 56.379 58.000 0.075 0.000 1.522 123 F CB -0.213 38.836 39.000 0.081 0.000 2.885 123 F HN -0.048 nan 8.300 nan 0.000 0.693 124 P HA -0.113 nan 4.420 nan 0.000 0.247 124 P C 0.330 177.770 177.300 0.234 0.000 1.215 124 P CA 1.011 64.314 63.100 0.338 0.000 0.752 124 P CB -0.100 31.766 31.700 0.276 0.000 0.927 125 K N -0.564 119.901 120.400 0.109 0.000 2.762 125 K HA 0.259 4.580 4.320 0.001 0.000 0.180 125 K C -0.942 175.712 176.600 0.089 0.000 1.067 125 K CA -0.720 55.604 56.287 0.061 0.000 0.973 125 K CB 0.213 32.688 32.500 -0.041 0.000 1.290 125 K HN -0.210 nan 8.250 nan 0.000 0.604 126 V N 2.421 122.430 119.914 0.159 0.000 2.555 126 V HA 0.008 4.128 4.120 0.001 0.000 0.286 126 V C 0.857 177.028 176.094 0.128 0.000 1.044 126 V CA -0.120 62.278 62.300 0.164 0.000 1.026 126 V CB 1.043 32.974 31.823 0.180 0.000 0.981 126 V HN 0.530 nan 8.190 nan 0.000 0.480 127 D N 3.220 123.693 120.400 0.120 0.000 2.183 127 D HA 0.152 4.792 4.640 0.001 0.000 0.205 127 D C 0.400 176.747 176.300 0.078 0.000 0.962 127 D CA 1.329 55.379 54.000 0.083 0.000 0.849 127 D CB 0.544 41.384 40.800 0.067 0.000 0.978 127 D HN 0.437 nan 8.370 nan 0.000 0.488 128 I N 0.672 121.308 120.570 0.111 0.000 2.582 128 I HA 0.346 4.517 4.170 0.001 0.000 0.292 128 I C -0.940 175.307 176.117 0.216 0.000 1.066 128 I CA -0.848 60.537 61.300 0.141 0.000 1.053 128 I CB 3.340 41.342 38.000 0.002 0.000 1.241 128 I HN -0.219 nan 8.210 nan 0.000 0.421 129 I N 7.587 128.320 120.570 0.271 0.000 2.447 129 I HA 0.545 4.715 4.170 0.001 0.000 0.287 129 I C -1.035 175.308 176.117 0.376 0.000 1.023 129 I CA -0.583 60.879 61.300 0.270 0.000 1.083 129 I CB 1.232 39.357 38.000 0.208 0.000 1.245 129 I HN 0.549 nan 8.210 nan 0.000 0.434 130 I N 4.044 124.824 120.570 0.349 0.000 2.493 130 I HA 0.778 4.948 4.170 0.001 0.000 0.298 130 I C -0.763 175.588 176.117 0.390 0.000 0.998 130 I CA -0.373 61.195 61.300 0.447 0.000 1.137 130 I CB 1.984 40.205 38.000 0.368 0.000 1.310 130 I HN 0.571 nan 8.210 nan 0.000 0.445 131 S N 3.131 119.147 115.700 0.526 0.000 2.543 131 S HA 0.241 4.711 4.470 0.001 0.000 0.273 131 S C -1.029 173.911 174.600 0.566 0.000 1.152 131 S CA -0.568 57.913 58.200 0.468 0.000 0.910 131 S CB 1.864 65.334 63.200 0.449 0.000 1.105 131 S HN 0.801 nan 8.310 nan 0.000 0.465 132 E N 4.727 125.120 120.200 0.321 0.000 2.282 132 E HA 0.141 4.492 4.350 0.001 0.000 0.247 132 E C 0.690 177.442 176.600 0.254 0.000 1.113 132 E CA -0.486 56.061 56.400 0.244 0.000 1.095 132 E CB -0.024 29.703 29.700 0.045 0.000 1.328 132 E HN 0.840 nan 8.360 nan 0.000 0.463 133 W N 2.572 123.999 121.300 0.212 0.000 2.658 133 W HA 0.105 4.765 4.660 0.001 0.000 0.263 133 W C 0.134 176.717 176.519 0.107 0.000 1.274 133 W CA -0.456 56.963 57.345 0.122 0.000 1.343 133 W CB -0.609 28.888 29.460 0.061 0.000 1.106 133 W HN 0.156 nan 8.180 nan 0.000 0.615 134 M N 2.450 121.721 119.600 -0.549 0.000 2.284 134 M HA 0.267 4.748 4.480 0.001 0.000 0.351 134 M C 0.858 177.158 176.300 -0.001 0.000 1.443 134 M CA 1.137 56.045 55.300 -0.653 0.000 1.031 134 M CB 0.457 32.450 32.600 -1.012 0.000 1.893 134 M HN 0.022 nan 8.290 nan 0.000 0.456 135 G N 1.287 110.049 108.800 -0.064 0.000 2.552 135 G HA2 0.392 4.352 3.960 0.001 0.000 0.318 135 G HA3 0.392 4.352 3.960 0.001 0.000 0.318 135 G C -0.129 174.967 174.900 0.326 0.000 1.240 135 G CA -0.581 44.626 45.100 0.178 0.000 1.002 135 G HN 0.707 nan 8.290 nan 0.000 0.493 136 Y N -0.685 119.975 120.300 0.600 0.000 2.193 136 Y HA -0.084 4.467 4.550 0.001 0.000 0.285 136 Y C 1.634 177.874 175.900 0.567 0.000 1.166 136 Y CA 1.201 59.659 58.100 0.595 0.000 1.181 136 Y CB -0.228 38.473 38.460 0.403 0.000 0.976 136 Y HN 0.354 nan 8.280 nan 0.000 0.520 137 F N 0.059 120.298 119.950 0.482 0.000 2.942 137 F HA 0.337 4.865 4.527 0.001 0.000 0.324 137 F C 0.891 176.834 175.800 0.239 0.000 1.265 137 F CA -0.662 57.573 58.000 0.391 0.000 1.255 137 F CB -0.119 39.094 39.000 0.356 0.000 1.048 137 F HN -0.024 nan 8.300 nan 0.000 0.512 138 L N -0.071 121.068 121.223 -0.140 0.000 3.497 138 L HA -0.408 3.932 4.340 0.001 0.000 0.054 138 L C 0.558 177.295 176.870 -0.221 0.000 4.400 138 L CA 2.645 57.048 54.840 -0.729 0.000 0.545 138 L CB -1.178 40.494 42.059 -0.646 0.000 3.530 138 L HN 0.337 nan 8.230 nan 0.000 0.785 139 L N -0.758 120.458 121.223 -0.013 0.000 2.650 139 L HA -0.021 4.320 4.340 0.001 0.000 0.235 139 L C 1.804 178.826 176.870 0.254 0.000 1.149 139 L CA 0.748 55.665 54.840 0.128 0.000 0.887 139 L CB -0.660 41.489 42.059 0.150 0.000 1.021 139 L HN 0.603 nan 8.230 nan 0.000 0.441 140 Y N 1.706 122.140 120.300 0.223 0.000 2.522 140 Y HA -0.165 4.385 4.550 0.001 0.000 0.222 140 Y C 1.219 177.232 175.900 0.189 0.000 0.967 140 Y CA 0.965 59.220 58.100 0.259 0.000 0.974 140 Y CB 0.212 38.880 38.460 0.347 0.000 1.024 140 Y HN 0.035 nan 8.280 nan 0.000 0.500 141 E N 1.529 121.407 120.200 -0.536 0.000 2.110 141 E HA 0.105 4.455 4.350 0.001 0.000 0.300 141 E C -0.991 175.561 176.600 -0.080 0.000 1.278 141 E CA -0.319 55.850 56.400 -0.385 0.000 1.365 141 E CB 0.303 29.755 29.700 -0.413 0.000 1.283 141 E HN 0.123 nan 8.360 nan 0.000 0.490 142 S N 1.427 117.128 115.700 0.002 0.000 2.525 142 S HA 0.191 4.662 4.470 0.001 0.000 0.278 142 S C 1.090 175.774 174.600 0.141 0.000 1.234 142 S CA -0.687 57.586 58.200 0.122 0.000 1.058 142 S CB 0.627 63.940 63.200 0.187 0.000 0.983 142 S HN 0.369 nan 8.310 nan 0.000 0.495 143 M N 4.731 124.466 119.600 0.224 0.000 2.628 143 M HA 0.055 4.536 4.480 0.001 0.000 0.232 143 M C 1.451 177.813 176.300 0.104 0.000 1.128 143 M CA 0.224 55.624 55.300 0.167 0.000 1.040 143 M CB -1.370 31.351 32.600 0.202 0.000 1.608 143 M HN 0.806 nan 8.290 nan 0.000 0.507 144 M N 1.702 121.348 119.600 0.078 0.000 2.103 144 M HA -0.254 4.226 4.480 0.001 0.000 0.255 144 M C 0.864 177.016 176.300 -0.247 0.000 1.074 144 M CA 2.305 57.399 55.300 -0.343 0.000 1.090 144 M CB -0.522 31.834 32.600 -0.407 0.000 1.325 144 M HN 0.273 nan 8.290 nan 0.000 0.403 145 D N -1.355 118.971 120.400 -0.123 0.000 2.123 145 D HA -0.161 4.479 4.640 0.001 0.000 0.196 145 D C 1.727 178.001 176.300 -0.042 0.000 0.992 145 D CA 2.018 55.968 54.000 -0.084 0.000 0.833 145 D CB -0.383 40.386 40.800 -0.052 0.000 0.954 145 D HN 0.434 nan 8.370 nan 0.000 0.455 146 T N -0.242 114.295 114.554 -0.028 0.000 2.951 146 T HA -0.045 4.305 4.350 0.001 0.000 0.268 146 T C 2.054 176.785 174.700 0.052 0.000 1.073 146 T CA 0.352 62.459 62.100 0.011 0.000 1.134 146 T CB -0.023 68.849 68.868 0.006 0.000 0.884 146 T HN 0.002 nan 8.240 nan 0.000 0.479 147 V N 1.538 121.436 119.914 -0.028 0.000 2.453 147 V HA -0.022 4.098 4.120 0.001 0.000 0.247 147 V C 2.402 178.457 176.094 -0.064 0.000 1.048 147 V CA 1.131 63.400 62.300 -0.052 0.000 1.049 147 V CB -0.623 31.067 31.823 -0.221 0.000 0.672 147 V HN 0.447 nan 8.190 nan 0.000 0.457 148 L N -1.078 120.076 121.223 -0.116 0.000 2.017 148 L HA -0.212 4.128 4.340 0.001 0.000 0.208 148 L C 2.522 179.371 176.870 -0.035 0.000 1.073 148 L CA 2.177 56.959 54.840 -0.097 0.000 0.745 148 L CB -0.851 41.134 42.059 -0.124 0.000 0.894 148 L HN 0.348 nan 8.230 nan 0.000 0.432 149 Y N 0.989 121.216 120.300 -0.122 0.000 2.193 149 Y HA -0.362 4.188 4.550 0.001 0.000 0.285 149 Y C 2.508 178.347 175.900 -0.103 0.000 1.166 149 Y CA 1.671 59.663 58.100 -0.180 0.000 1.181 149 Y CB -0.154 38.199 38.460 -0.177 0.000 0.976 149 Y HN 0.143 nan 8.280 nan 0.000 0.520 150 A N 0.715 123.654 122.820 0.199 0.000 1.929 150 A HA -0.174 4.147 4.320 0.001 0.000 0.216 150 A C 2.179 179.872 177.584 0.182 0.000 1.176 150 A CA 1.676 53.900 52.037 0.312 0.000 0.628 150 A CB -0.635 18.547 19.000 0.302 0.000 0.816 150 A HN 0.654 nan 8.150 nan 0.000 0.444 151 R N -0.049 120.491 120.500 0.066 0.000 2.075 151 R HA -0.073 4.267 4.340 0.001 0.000 0.232 151 R C 1.240 177.527 176.300 -0.023 0.000 1.126 151 R CA 1.765 57.886 56.100 0.034 0.000 0.963 151 R CB -0.890 29.409 30.300 -0.002 0.000 0.858 151 R HN 0.269 nan 8.270 nan 0.000 0.435 152 D N 0.019 120.370 120.400 -0.082 0.000 2.149 152 D HA -0.139 4.501 4.640 0.001 0.000 0.198 152 D C 1.501 177.755 176.300 -0.076 0.000 0.990 152 D CA 1.421 55.365 54.000 -0.094 0.000 0.839 152 D CB -0.050 40.664 40.800 -0.144 0.000 0.948 152 D HN 0.526 nan 8.370 nan 0.000 0.460 153 H N -2.817 115.963 119.070 -0.483 0.000 2.729 153 H HA 0.128 4.684 4.556 0.001 0.000 0.263 153 H C 0.550 175.440 175.328 -0.729 0.000 0.961 153 H CA 0.361 55.969 56.048 -0.733 0.000 1.217 153 H CB 0.816 29.847 29.762 -1.219 0.000 1.447 153 H HN 0.229 nan 8.280 nan 0.000 0.496 154 Y N -0.540 119.791 120.300 0.052 0.000 2.610 154 Y HA 0.153 4.704 4.550 0.001 0.000 0.254 154 Y C -0.208 175.718 175.900 0.043 0.000 1.110 154 Y CA -0.449 57.684 58.100 0.054 0.000 1.238 154 Y CB 0.923 39.440 38.460 0.095 0.000 1.322 154 Y HN -0.045 nan 8.280 nan 0.000 0.547 155 L N 1.883 123.191 121.223 0.142 0.000 2.292 155 L HA 0.392 4.732 4.340 0.001 0.000 0.284 155 L C 0.421 177.323 176.870 0.053 0.000 1.065 155 L CA -1.042 53.861 54.840 0.104 0.000 0.806 155 L CB 1.177 43.286 42.059 0.084 0.000 1.175 155 L HN 0.093 nan 8.230 nan 0.000 0.431 156 V N 3.157 123.101 119.914 0.051 0.000 2.180 156 V HA 0.157 4.277 4.120 0.001 0.000 0.238 156 V C 1.099 177.199 176.094 0.010 0.000 1.337 156 V CA 0.532 62.846 62.300 0.023 0.000 1.338 156 V CB -1.364 30.473 31.823 0.022 0.000 1.431 156 V HN 1.063 nan 8.190 nan 0.000 0.498 157 E N 3.572 123.772 120.200 0.000 0.000 4.115 157 E HA -0.349 4.002 4.350 0.001 0.000 0.209 157 E C 1.454 178.050 176.600 -0.007 0.000 1.290 157 E CA 2.375 58.770 56.400 -0.009 0.000 2.168 157 E CB -1.453 28.239 29.700 -0.013 0.000 1.888 157 E HN 0.917 nan 8.360 nan 0.000 0.272 158 G N 1.044 109.841 108.800 -0.006 0.000 3.379 158 G HA2 0.458 4.418 3.960 0.001 0.000 0.253 158 G HA3 0.458 4.418 3.960 0.001 0.000 0.253 158 G C 0.255 175.153 174.900 -0.003 0.000 1.262 158 G CA 0.324 45.419 45.100 -0.009 0.000 0.959 158 G HN 0.465 nan 8.290 nan 0.000 0.524 159 G N 0.109 108.915 108.800 0.009 0.000 2.442 159 G HA2 0.426 4.387 3.960 0.001 0.000 0.249 159 G HA3 0.426 4.387 3.960 0.001 0.000 0.249 159 G C 0.039 174.957 174.900 0.029 0.000 1.263 159 G CA -0.598 44.518 45.100 0.027 0.000 0.846 159 G HN 0.293 nan 8.290 nan 0.000 0.555 160 L N 2.258 123.508 121.223 0.045 0.000 2.319 160 L HA 0.303 4.643 4.340 0.001 0.000 0.280 160 L C 0.308 177.264 176.870 0.143 0.000 1.099 160 L CA -0.228 54.639 54.840 0.045 0.000 0.828 160 L CB 0.868 42.964 42.059 0.062 0.000 1.150 160 L HN 0.303 nan 8.230 nan 0.000 0.442 161 I N 3.394 123.989 120.570 0.041 0.000 2.353 161 I HA 0.274 4.444 4.170 0.001 0.000 0.293 161 I C -0.654 175.550 176.117 0.144 0.000 0.992 161 I CA -0.178 61.212 61.300 0.151 0.000 1.268 161 I CB 1.123 39.157 38.000 0.056 0.000 1.387 161 I HN 0.378 nan 8.210 nan 0.000 0.478 162 F N 7.558 127.686 119.950 0.297 0.000 2.382 162 F HA 0.390 4.917 4.527 0.001 0.000 0.361 162 F C -2.087 174.045 175.800 0.554 0.000 1.109 162 F CA -2.089 56.189 58.000 0.464 0.000 1.031 162 F CB 1.400 40.730 39.000 0.549 0.000 1.234 162 F HN 0.237 nan 8.300 nan 0.000 0.445 163 P HA 0.169 nan 4.420 nan 0.000 0.278 163 P C -0.524 176.735 177.300 -0.069 0.000 1.258 163 P CA -0.336 62.624 63.100 -0.233 0.000 0.811 163 P CB 1.828 32.931 31.700 -0.994 0.000 1.063 164 D N -0.523 119.762 120.400 -0.192 0.000 2.380 164 D HA 0.060 4.701 4.640 0.001 0.000 0.212 164 D C 0.024 176.269 176.300 -0.092 0.000 1.021 164 D CA 0.965 54.893 54.000 -0.121 0.000 0.884 164 D CB 0.049 40.758 40.800 -0.151 0.000 1.001 164 D HN 0.279 nan 8.370 nan 0.000 0.506 165 K N -0.035 120.292 120.400 -0.122 0.000 2.345 165 K HA 0.566 4.886 4.320 0.001 0.000 0.255 165 K C -0.952 175.601 176.600 -0.078 0.000 0.934 165 K CA -0.758 55.482 56.287 -0.078 0.000 0.801 165 K CB 2.431 34.875 32.500 -0.092 0.000 1.137 165 K HN 0.293 nan 8.250 nan 0.000 0.424 166 C N -0.062 119.247 119.300 0.014 0.000 2.802 166 C HA 0.881 5.341 4.460 0.001 0.000 0.307 166 C C -0.591 174.410 174.990 0.018 0.000 1.222 166 C CA -0.900 58.119 59.018 0.002 0.000 1.580 166 C CB 1.011 28.802 27.740 0.085 0.000 2.119 166 C HN 0.824 nan 8.230 nan 0.000 0.479 167 S N 1.485 117.171 115.700 -0.023 0.000 2.572 167 S HA 0.702 5.172 4.470 0.001 0.000 0.274 167 S C -1.072 173.491 174.600 -0.062 0.000 1.150 167 S CA -0.564 57.570 58.200 -0.110 0.000 0.944 167 S CB 0.660 63.778 63.200 -0.136 0.000 1.071 167 S HN 0.847 nan 8.310 nan 0.000 0.479 168 I N 3.846 124.280 120.570 -0.228 0.000 2.472 168 I HA 0.424 4.594 4.170 0.001 0.000 0.290 168 I C 0.419 176.344 176.117 -0.319 0.000 1.016 168 I CA -0.439 60.737 61.300 -0.207 0.000 1.348 168 I CB 0.674 38.473 38.000 -0.335 0.000 1.417 168 I HN 0.656 nan 8.210 nan 0.000 0.521 169 H N 5.830 124.560 119.070 -0.567 0.000 2.865 169 H HA 0.749 5.305 4.556 0.001 0.000 0.372 169 H C -0.869 173.886 175.328 -0.955 0.000 1.173 169 H CA -0.926 54.624 56.048 -0.830 0.000 1.147 169 H CB 2.935 31.914 29.762 -1.305 0.000 1.805 169 H HN 0.459 nan 8.280 nan 0.000 0.553 170 L N -0.752 120.084 121.223 -0.644 0.000 2.479 170 L HA 0.981 5.321 4.340 0.001 0.000 0.255 170 L C -1.543 175.230 176.870 -0.161 0.000 1.026 170 L CA -0.988 53.602 54.840 -0.416 0.000 0.842 170 L CB 2.433 44.274 42.059 -0.363 0.000 1.444 170 L HN 0.747 nan 8.230 nan 0.000 0.409 171 A N -0.005 122.859 122.820 0.074 0.000 2.610 171 A HA 0.785 5.105 4.320 0.001 0.000 0.291 171 A C -0.370 177.270 177.584 0.093 0.000 1.086 171 A CA -0.214 51.917 52.037 0.156 0.000 0.677 171 A CB 1.101 20.291 19.000 0.317 0.000 1.278 171 A HN 1.244 nan 8.150 nan 0.000 0.414 172 G N -0.371 108.488 108.800 0.098 0.000 2.365 172 G HA2 0.528 4.489 3.960 0.001 0.000 0.249 172 G HA3 0.528 4.489 3.960 0.001 0.000 0.249 172 G C -0.550 174.357 174.900 0.011 0.000 1.288 172 G CA 0.152 45.279 45.100 0.044 0.000 0.887 172 G HN 1.303 nan 8.290 nan 0.000 0.524 173 L N 1.378 122.566 121.223 -0.058 0.000 2.346 173 L HA 0.583 4.924 4.340 0.001 0.000 0.276 173 L C -0.293 176.556 176.870 -0.035 0.000 1.006 173 L CA -0.868 53.944 54.840 -0.048 0.000 0.817 173 L CB 2.067 44.083 42.059 -0.073 0.000 1.272 173 L HN 0.420 nan 8.230 nan 0.000 0.421 174 E N 3.113 123.311 120.200 -0.005 0.000 2.109 174 E HA 0.233 4.583 4.350 0.001 0.000 0.278 174 E C -1.202 175.419 176.600 0.036 0.000 0.954 174 E CA 0.068 56.475 56.400 0.012 0.000 0.779 174 E CB 1.367 31.076 29.700 0.015 0.000 1.093 174 E HN 0.719 nan 8.360 nan 0.000 0.401 175 D N 2.004 122.443 120.400 0.066 0.000 2.704 175 D HA -0.011 4.630 4.640 0.001 0.000 0.291 175 D C 1.215 177.577 176.300 0.103 0.000 1.610 175 D CA 0.672 54.743 54.000 0.117 0.000 0.807 175 D CB 0.181 41.117 40.800 0.227 0.000 1.233 175 D HN 0.360 nan 8.370 nan 0.000 0.445 176 S N -0.111 115.619 115.700 0.049 0.000 2.390 176 S HA -0.393 4.078 4.470 0.001 0.000 0.234 176 S C 1.932 176.543 174.600 0.019 0.000 1.063 176 S CA 1.793 60.004 58.200 0.017 0.000 1.108 176 S CB -0.364 62.845 63.200 0.014 0.000 0.975 176 S HN 0.246 nan 8.310 nan 0.000 0.442 177 Q N 0.654 120.482 119.800 0.047 0.000 2.030 177 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 177 Q C 1.975 178.023 176.000 0.080 0.000 0.986 177 Q CA 2.323 58.158 55.803 0.053 0.000 0.843 177 Q CB -1.033 27.743 28.738 0.062 0.000 0.904 177 Q HN 0.828 nan 8.270 nan 0.000 0.420 178 Y N 0.505 120.801 120.300 -0.008 0.000 2.200 178 Y HA -0.191 4.359 4.550 0.001 0.000 0.290 178 Y C 2.277 178.160 175.900 -0.028 0.000 1.137 178 Y CA 2.097 60.195 58.100 -0.003 0.000 1.163 178 Y CB -0.098 38.380 38.460 0.029 0.000 0.988 178 Y HN 0.147 nan 8.280 nan 0.000 0.518 179 K N 0.272 120.567 120.400 -0.174 0.000 2.032 179 K HA -0.246 4.075 4.320 0.001 0.000 0.209 179 K C 1.493 177.921 176.600 -0.287 0.000 1.048 179 K CA 2.359 58.407 56.287 -0.398 0.000 0.927 179 K CB -0.370 31.852 32.500 -0.463 0.000 0.712 179 K HN 0.321 nan 8.250 nan 0.000 0.441 180 D N 0.289 120.592 120.400 -0.161 0.000 2.182 180 D HA -0.170 4.470 4.640 0.001 0.000 0.201 180 D C 1.794 178.033 176.300 -0.101 0.000 0.986 180 D CA 1.172 55.109 54.000 -0.104 0.000 0.847 180 D CB 0.099 40.865 40.800 -0.056 0.000 0.942 180 D HN 0.410 nan 8.370 nan 0.000 0.467 181 E N 0.701 120.821 120.200 -0.132 0.000 2.028 181 E HA -0.227 4.124 4.350 0.001 0.000 0.191 181 E C 1.957 178.461 176.600 -0.160 0.000 0.988 181 E CA 0.847 57.170 56.400 -0.128 0.000 0.799 181 E CB 0.067 29.697 29.700 -0.117 0.000 0.755 181 E HN 0.066 nan 8.360 nan 0.000 0.447 182 K N 0.325 120.549 120.400 -0.293 0.000 2.044 182 K HA -0.183 4.137 4.320 0.001 0.000 0.210 182 K C 2.306 178.912 176.600 0.011 0.000 1.049 182 K CA 1.691 57.837 56.287 -0.234 0.000 0.927 182 K CB -0.125 32.115 32.500 -0.433 0.000 0.713 182 K HN 0.199 nan 8.250 nan 0.000 0.443 183 L N 0.185 121.416 121.223 0.014 0.000 2.095 183 L HA -0.097 4.244 4.340 0.001 0.000 0.204 183 L C 2.429 179.398 176.870 0.165 0.000 1.080 183 L CA 0.951 55.896 54.840 0.174 0.000 0.759 183 L CB -0.642 41.452 42.059 0.058 0.000 0.914 183 L HN 0.309 nan 8.230 nan 0.000 0.439 184 N N -0.233 118.493 118.700 0.043 0.000 2.289 184 N HA -0.248 4.492 4.740 0.001 0.000 0.184 184 N C 2.010 177.502 175.510 -0.029 0.000 1.016 184 N CA 0.873 53.934 53.050 0.018 0.000 0.872 184 N CB 0.042 38.520 38.487 -0.015 0.000 0.973 184 N HN 0.266 nan 8.380 nan 0.000 0.433 185 Y N 0.387 120.566 120.300 -0.202 0.000 2.181 185 Y HA -0.247 4.303 4.550 0.001 0.000 0.284 185 Y C 1.245 176.902 175.900 -0.404 0.000 1.179 185 Y CA 1.809 59.678 58.100 -0.385 0.000 1.179 185 Y CB -0.816 37.275 38.460 -0.616 0.000 0.973 185 Y HN 0.139 nan 8.280 nan 0.000 0.519 186 W N 0.424 121.611 121.300 -0.187 0.000 2.825 186 W HA -0.084 4.577 4.660 0.001 0.000 0.243 186 W C 2.190 178.621 176.519 -0.146 0.000 1.293 186 W CA 0.428 57.642 57.345 -0.218 0.000 1.403 186 W CB -0.116 29.379 29.460 0.058 0.000 1.134 186 W HN 0.072 nan 8.180 nan 0.000 0.666 187 Q N -0.076 119.738 119.800 0.024 0.000 2.084 187 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 187 Q C 0.342 176.319 176.000 -0.038 0.000 0.978 187 Q CA 1.405 57.221 55.803 0.022 0.000 0.844 187 Q CB -0.297 28.436 28.738 -0.008 0.000 0.898 187 Q HN 0.246 nan 8.270 nan 0.000 0.426 188 D N -0.219 120.072 120.400 -0.182 0.000 2.473 188 D HA 0.241 4.882 4.640 0.001 0.000 0.253 188 D C -1.349 174.698 176.300 -0.422 0.000 1.233 188 D CA -0.245 53.629 54.000 -0.211 0.000 0.908 188 D CB 1.438 42.129 40.800 -0.181 0.000 1.170 188 D HN -0.243 nan 8.370 nan 0.000 0.558 189 V N 5.772 125.466 119.914 -0.366 0.000 2.294 189 V HA 0.131 4.252 4.120 0.001 0.000 0.272 189 V C -0.278 175.724 176.094 -0.154 0.000 1.027 189 V CA -0.521 61.469 62.300 -0.517 0.000 0.823 189 V CB 0.136 31.453 31.823 -0.844 0.000 1.030 189 V HN 0.621 nan 8.190 nan 0.000 0.457 190 Y N 4.074 124.256 120.300 -0.197 0.000 3.305 190 Y HA -0.270 4.280 4.550 0.001 0.000 0.214 190 Y C 1.675 177.337 175.900 -0.397 0.000 1.185 190 Y CA 1.406 59.396 58.100 -0.183 0.000 1.326 190 Y CB -1.497 36.931 38.460 -0.053 0.000 1.367 190 Y HN 1.006 nan 8.280 nan 0.000 0.588 191 G N -2.532 106.105 108.800 -0.272 0.000 2.279 191 G HA2 -0.305 3.656 3.960 0.001 0.000 0.223 191 G HA3 -0.305 3.656 3.960 0.001 0.000 0.223 191 G C 0.245 174.948 174.900 -0.328 0.000 1.015 191 G CA -0.142 44.734 45.100 -0.372 0.000 0.621 191 G HN 0.384 nan 8.290 nan 0.000 0.506 192 F N 1.715 121.705 119.950 0.067 0.000 2.410 192 F HA 0.514 5.042 4.527 0.001 0.000 0.334 192 F C 0.741 176.638 175.800 0.162 0.000 1.134 192 F CA -0.237 57.846 58.000 0.140 0.000 1.227 192 F CB 0.606 39.764 39.000 0.264 0.000 1.194 192 F HN -0.023 nan 8.300 nan 0.000 0.571 193 D N 1.153 121.785 120.400 0.386 0.000 2.365 193 D HA 0.084 4.725 4.640 0.001 0.000 0.237 193 D C -0.494 176.051 176.300 0.409 0.000 1.190 193 D CA 0.040 54.217 54.000 0.294 0.000 0.867 193 D CB 0.094 41.000 40.800 0.177 0.000 1.050 193 D HN 0.311 nan 8.370 nan 0.000 0.491 194 Y N 2.018 122.408 120.300 0.149 0.000 2.658 194 Y HA 0.145 4.696 4.550 0.001 0.000 0.276 194 Y C 2.150 178.178 175.900 0.214 0.000 1.167 194 Y CA -0.325 57.891 58.100 0.194 0.000 1.230 194 Y CB -0.057 38.551 38.460 0.246 0.000 1.144 194 Y HN 0.341 nan 8.280 nan 0.000 0.529 195 S N 1.317 117.178 115.700 0.269 0.000 2.399 195 S HA -0.215 4.255 4.470 0.001 0.000 0.235 195 S C -0.481 174.177 174.600 0.097 0.000 1.063 195 S CA 2.045 60.347 58.200 0.170 0.000 1.070 195 S CB -1.063 62.197 63.200 0.101 0.000 0.904 195 S HN 0.432 nan 8.310 nan 0.000 0.456 196 P HA -0.044 nan 4.420 nan 0.000 0.223 196 P C 0.885 178.095 177.300 -0.150 0.000 1.144 196 P CA 0.829 63.898 63.100 -0.052 0.000 0.783 196 P CB -0.187 31.467 31.700 -0.077 0.000 0.771 197 F N -0.565 119.201 119.950 -0.307 0.000 2.407 197 F HA -0.116 4.411 4.527 0.001 0.000 0.299 197 F C 2.302 177.797 175.800 -0.508 0.000 1.097 197 F CA 0.831 58.476 58.000 -0.592 0.000 1.422 197 F CB -0.847 37.400 39.000 -1.255 0.000 1.067 197 F HN -0.261 nan 8.300 nan 0.000 0.539 198 V N 1.267 121.112 119.914 -0.115 0.000 2.261 198 V HA -0.229 3.891 4.120 0.001 0.000 0.246 198 V C -0.221 175.799 176.094 -0.122 0.000 1.047 198 V CA 1.933 64.215 62.300 -0.030 0.000 1.015 198 V CB -1.954 29.902 31.823 0.055 0.000 0.642 198 V HN 0.153 nan 8.190 nan 0.000 0.446 199 P HA -0.179 nan 4.420 nan 0.000 0.216 199 P C 1.944 178.980 177.300 -0.440 0.000 1.153 199 P CA 1.365 64.263 63.100 -0.336 0.000 0.858 199 P CB -0.135 31.387 31.700 -0.296 0.000 0.789 200 L N -0.147 120.870 121.223 -0.343 0.000 2.017 200 L HA -0.130 4.210 4.340 0.001 0.000 0.208 200 L C 2.258 179.045 176.870 -0.137 0.000 1.073 200 L CA 1.882 56.550 54.840 -0.286 0.000 0.745 200 L CB -1.309 40.488 42.059 -0.436 0.000 0.894 200 L HN -0.216 nan 8.230 nan 0.000 0.432 201 V N -0.351 119.519 119.914 -0.074 0.000 2.407 201 V HA -0.297 3.824 4.120 0.001 0.000 0.248 201 V C 2.642 178.837 176.094 0.168 0.000 1.055 201 V CA 1.916 64.275 62.300 0.099 0.000 1.049 201 V CB -0.661 31.275 31.823 0.188 0.000 0.662 201 V HN 0.458 nan 8.190 nan 0.000 0.455 202 L N -0.623 120.653 121.223 0.089 0.000 2.191 202 L HA -0.156 4.184 4.340 0.001 0.000 0.212 202 L C 1.887 178.972 176.870 0.358 0.000 1.103 202 L CA 1.135 56.098 54.840 0.205 0.000 0.769 202 L CB -0.431 41.662 42.059 0.056 0.000 0.908 202 L HN 0.461 nan 8.230 nan 0.000 0.438 203 H N -0.816 118.258 119.070 0.006 0.000 2.537 203 H HA 0.261 4.817 4.556 0.001 0.000 0.295 203 H C -0.176 175.201 175.328 0.082 0.000 1.054 203 H CA -0.200 55.790 56.048 -0.097 0.000 1.156 203 H CB -0.100 29.551 29.762 -0.184 0.000 1.468 203 H HN 0.099 nan 8.280 nan 0.000 0.551 204 E N 1.956 122.316 120.200 0.267 0.000 2.092 204 E HA 0.245 4.596 4.350 0.001 0.000 0.271 204 E C -2.576 174.085 176.600 0.102 0.000 0.919 204 E CA -2.157 54.353 56.400 0.183 0.000 0.760 204 E CB 1.966 31.763 29.700 0.161 0.000 1.106 204 E HN 0.115 nan 8.360 nan 0.000 0.408 205 P HA 0.172 nan 4.420 nan 0.000 0.276 205 P C -0.011 177.067 177.300 -0.370 0.000 1.253 205 P CA -0.021 62.807 63.100 -0.452 0.000 0.766 205 P CB 0.149 31.396 31.700 -0.756 0.000 0.845 206 I N 0.671 121.007 120.570 -0.391 0.000 2.437 206 I HA 0.491 4.661 4.170 0.001 0.000 0.298 206 I C -0.299 175.623 176.117 -0.324 0.000 0.984 206 I CA -1.343 59.799 61.300 -0.263 0.000 1.214 206 I CB 1.685 39.611 38.000 -0.123 0.000 1.365 206 I HN -0.090 nan 8.210 nan 0.000 0.469 207 V N 4.666 124.405 119.914 -0.291 0.000 2.383 207 V HA 0.470 4.590 4.120 0.001 0.000 0.275 207 V C -0.285 175.668 176.094 -0.235 0.000 1.036 207 V CA 0.202 62.300 62.300 -0.337 0.000 0.889 207 V CB 0.837 32.331 31.823 -0.548 0.000 0.985 207 V HN 0.837 nan 8.190 nan 0.000 0.459 208 D N 1.946 122.235 120.400 -0.184 0.000 2.694 208 D HA 0.219 4.859 4.640 0.001 0.000 0.260 208 D C -0.842 175.400 176.300 -0.098 0.000 1.250 208 D CA -0.384 53.538 54.000 -0.130 0.000 0.763 208 D CB 2.479 43.193 40.800 -0.144 0.000 1.311 208 D HN 0.403 nan 8.370 nan 0.000 0.420 209 T N 0.911 115.431 114.554 -0.057 0.000 2.749 209 T HA 0.367 4.718 4.350 0.001 0.000 0.295 209 T C 0.156 174.805 174.700 -0.085 0.000 0.936 209 T CA -0.374 61.701 62.100 -0.042 0.000 1.060 209 T CB 0.828 69.726 68.868 0.051 0.000 0.904 209 T HN 0.108 nan 8.240 nan 0.000 0.500 210 V N 4.913 124.758 119.914 -0.115 0.000 2.408 210 V HA 0.131 4.251 4.120 0.001 0.000 0.267 210 V C 0.819 176.837 176.094 -0.126 0.000 1.047 210 V CA -0.627 61.598 62.300 -0.124 0.000 0.937 210 V CB 0.463 32.201 31.823 -0.143 0.000 0.999 210 V HN 0.847 nan 8.190 nan 0.000 0.472 211 E N 4.516 124.659 120.200 -0.094 0.000 2.465 211 E HA 0.046 4.396 4.350 0.001 0.000 0.260 211 E C 1.052 177.602 176.600 -0.083 0.000 0.980 211 E CA -0.133 56.221 56.400 -0.077 0.000 0.927 211 E CB 0.696 30.364 29.700 -0.052 0.000 0.934 211 E HN 0.452 nan 8.360 nan 0.000 0.459 212 R N 2.451 122.907 120.500 -0.074 0.000 2.190 212 R HA -0.266 4.074 4.340 0.001 0.000 0.255 212 R C 1.419 177.723 176.300 0.008 0.000 1.143 212 R CA 2.085 58.164 56.100 -0.034 0.000 0.965 212 R CB -0.319 30.017 30.300 0.059 0.000 0.889 212 R HN 0.516 nan 8.270 nan 0.000 0.448 213 N N 0.463 119.168 118.700 0.008 0.000 2.519 213 N HA -0.116 4.624 4.740 0.001 0.000 0.186 213 N C 0.680 176.197 175.510 0.011 0.000 1.062 213 N CA 1.035 54.096 53.050 0.017 0.000 0.910 213 N CB -0.318 38.174 38.487 0.008 0.000 0.958 213 N HN 0.300 nan 8.380 nan 0.000 0.445 214 N N -0.427 118.267 118.700 -0.009 0.000 2.353 214 N HA 0.057 4.797 4.740 0.001 0.000 0.185 214 N C -0.487 175.020 175.510 -0.005 0.000 1.098 214 N CA 0.035 53.081 53.050 -0.007 0.000 0.872 214 N CB 0.544 39.019 38.487 -0.020 0.000 0.970 214 N HN -0.044 nan 8.380 nan 0.000 0.467 215 V N 2.781 122.691 119.914 -0.007 0.000 2.415 215 V HA 0.060 4.181 4.120 0.001 0.000 0.267 215 V C 0.813 176.951 176.094 0.074 0.000 1.042 215 V CA -0.065 62.245 62.300 0.018 0.000 1.000 215 V CB 0.109 31.919 31.823 -0.022 0.000 1.015 215 V HN 0.474 nan 8.190 nan 0.000 0.478 216 N N 2.314 121.055 118.700 0.068 0.000 2.204 216 N HA 0.078 4.818 4.740 0.001 0.000 0.219 216 N C 0.328 175.898 175.510 0.100 0.000 1.151 216 N CA -0.203 52.894 53.050 0.078 0.000 0.867 216 N CB 0.875 39.395 38.487 0.056 0.000 1.043 216 N HN 0.658 nan 8.380 nan 0.000 0.516 217 T N -1.874 112.754 114.554 0.124 0.000 2.888 217 T HA 0.334 4.685 4.350 0.001 0.000 0.288 217 T C 0.329 175.129 174.700 0.167 0.000 1.063 217 T CA -0.584 61.602 62.100 0.142 0.000 1.010 217 T CB 1.364 70.327 68.868 0.158 0.000 1.214 217 T HN 0.138 nan 8.240 nan 0.000 0.533 218 T N 0.591 115.239 114.554 0.156 0.000 2.906 218 T HA 0.400 4.750 4.350 0.001 0.000 0.320 218 T C 0.540 175.361 174.700 0.202 0.000 1.088 218 T CA -0.498 61.701 62.100 0.164 0.000 1.120 218 T CB -0.172 68.775 68.868 0.132 0.000 1.000 218 T HN 1.032 nan 8.240 nan 0.000 0.550 219 S N 0.954 116.796 115.700 0.237 0.000 2.585 219 S HA 0.567 5.037 4.470 0.001 0.000 0.277 219 S C -0.693 173.991 174.600 0.140 0.000 1.241 219 S CA -0.969 57.379 58.200 0.246 0.000 1.041 219 S CB 1.372 64.826 63.200 0.424 0.000 0.987 219 S HN 0.904 nan 8.310 nan 0.000 0.512 220 D N -0.239 120.190 120.400 0.049 0.000 2.547 220 D HA 0.333 4.973 4.640 0.001 0.000 0.231 220 D C -1.179 175.033 176.300 -0.147 0.000 1.099 220 D CA -0.717 53.288 54.000 0.010 0.000 0.901 220 D CB 1.747 42.595 40.800 0.080 0.000 1.478 220 D HN 0.564 nan 8.370 nan 0.000 0.471 221 K N 2.562 122.833 120.400 -0.216 0.000 2.276 221 K HA 0.277 4.597 4.320 0.001 0.000 0.285 221 K C 0.740 177.174 176.600 -0.276 0.000 1.062 221 K CA -0.324 55.690 56.287 -0.454 0.000 0.918 221 K CB 0.742 32.987 32.500 -0.424 0.000 1.055 221 K HN 0.427 nan 8.250 nan 0.000 0.477 222 L N 3.690 124.740 121.223 -0.288 0.000 2.062 222 L HA 0.137 4.477 4.340 0.001 0.000 0.202 222 L C 0.485 177.229 176.870 -0.210 0.000 1.079 222 L CA 0.485 55.255 54.840 -0.117 0.000 0.755 222 L CB 0.172 42.227 42.059 -0.007 0.000 0.913 222 L HN 0.609 nan 8.230 nan 0.000 0.445 223 I N -0.871 119.452 120.570 -0.412 0.000 2.722 223 I HA 0.277 4.447 4.170 0.001 0.000 0.295 223 I C -0.698 174.970 176.117 -0.748 0.000 1.161 223 I CA -0.413 60.495 61.300 -0.653 0.000 1.032 223 I CB 2.049 39.410 38.000 -1.065 0.000 1.244 223 I HN 0.024 nan 8.210 nan 0.000 0.421 224 E N 5.183 124.932 120.200 -0.752 0.000 2.244 224 E HA 0.650 5.000 4.350 0.001 0.000 0.266 224 E C -1.873 174.249 176.600 -0.797 0.000 0.914 224 E CA -0.525 55.514 56.400 -0.602 0.000 0.794 224 E CB 1.429 30.923 29.700 -0.342 0.000 1.210 224 E HN 0.402 nan 8.360 nan 0.000 0.414 225 F N 1.445 121.286 119.950 -0.182 0.000 2.556 225 F HA 0.247 4.775 4.527 0.001 0.000 0.314 225 F C -0.579 175.140 175.800 -0.135 0.000 1.106 225 F CA -0.939 56.962 58.000 -0.163 0.000 0.911 225 F CB 1.991 40.888 39.000 -0.172 0.000 1.190 225 F HN 0.365 nan 8.300 nan 0.000 0.448 226 D N 3.200 123.639 120.400 0.065 0.000 2.454 226 D HA 0.279 4.920 4.640 0.001 0.000 0.225 226 D C 0.989 177.274 176.300 -0.024 0.000 1.081 226 D CA -0.225 53.772 54.000 -0.005 0.000 0.864 226 D CB 0.793 41.572 40.800 -0.034 0.000 1.040 226 D HN 0.356 nan 8.370 nan 0.000 0.517 227 L N 3.335 124.521 121.223 -0.061 0.000 2.137 227 L HA -0.197 4.144 4.340 0.001 0.000 0.213 227 L C 1.291 178.101 176.870 -0.099 0.000 1.085 227 L CA 1.543 56.306 54.840 -0.128 0.000 0.760 227 L CB -1.096 40.868 42.059 -0.158 0.000 0.893 227 L HN 0.550 nan 8.230 nan 0.000 0.434 228 N N -0.927 117.730 118.700 -0.071 0.000 2.309 228 N HA -0.138 4.603 4.740 0.001 0.000 0.182 228 N C 1.615 177.094 175.510 -0.051 0.000 1.018 228 N CA 1.758 54.774 53.050 -0.057 0.000 0.876 228 N CB -0.067 38.390 38.487 -0.050 0.000 0.972 228 N HN 0.504 nan 8.380 nan 0.000 0.434 229 T N -3.613 110.913 114.554 -0.047 0.000 2.969 229 T HA 0.183 4.534 4.350 0.001 0.000 0.250 229 T C 0.636 175.317 174.700 -0.032 0.000 1.021 229 T CA -0.381 61.697 62.100 -0.036 0.000 1.003 229 T CB -0.397 68.454 68.868 -0.029 0.000 1.040 229 T HN -0.041 nan 8.240 nan 0.000 0.492 230 V N 3.056 122.950 119.914 -0.033 0.000 2.521 230 V HA 0.339 4.459 4.120 0.001 0.000 0.286 230 V C -0.132 175.928 176.094 -0.057 0.000 1.034 230 V CA -0.396 61.892 62.300 -0.021 0.000 1.045 230 V CB 0.394 32.222 31.823 0.009 0.000 0.974 230 V HN 0.235 nan 8.190 nan 0.000 0.480 231 K N 5.447 125.830 120.400 -0.029 0.000 2.118 231 K HA 0.400 4.721 4.320 0.001 0.000 0.267 231 K C 1.190 177.764 176.600 -0.043 0.000 0.991 231 K CA -0.291 55.973 56.287 -0.038 0.000 0.916 231 K CB 1.513 34.003 32.500 -0.016 0.000 1.041 231 K HN 0.689 nan 8.250 nan 0.000 0.455 232 I N 1.197 121.735 120.570 -0.055 0.000 2.182 232 I HA -0.466 3.704 4.170 0.001 0.000 0.248 232 I C 2.174 178.284 176.117 -0.012 0.000 1.073 232 I CA 1.926 63.195 61.300 -0.051 0.000 1.335 232 I CB -0.486 37.494 38.000 -0.032 0.000 1.031 232 I HN 0.664 nan 8.210 nan 0.000 0.420 233 S N 0.561 116.266 115.700 0.008 0.000 2.380 233 S HA -0.277 4.194 4.470 0.001 0.000 0.229 233 S C 1.568 176.209 174.600 0.067 0.000 1.043 233 S CA 1.854 60.073 58.200 0.033 0.000 1.038 233 S CB -0.674 62.543 63.200 0.028 0.000 0.872 233 S HN 0.485 nan 8.310 nan 0.000 0.456 234 D N 1.740 122.187 120.400 0.078 0.000 2.269 234 D HA 0.060 4.700 4.640 0.001 0.000 0.208 234 D C 1.906 178.351 176.300 0.242 0.000 0.963 234 D CA 0.731 54.824 54.000 0.154 0.000 0.864 234 D CB -0.260 40.640 40.800 0.166 0.000 0.936 234 D HN 0.433 nan 8.370 nan 0.000 0.505 235 L N 0.748 122.042 121.223 0.118 0.000 2.275 235 L HA -0.040 4.300 4.340 0.001 0.000 0.215 235 L C 1.265 178.305 176.870 0.283 0.000 1.119 235 L CA 0.175 55.078 54.840 0.105 0.000 0.790 235 L CB -0.366 41.651 42.059 -0.070 0.000 0.919 235 L HN -0.111 nan 8.230 nan 0.000 0.443 236 A N 1.088 124.036 122.820 0.213 0.000 2.527 236 A HA 0.407 4.728 4.320 0.001 0.000 0.313 236 A C -0.281 177.451 177.584 0.247 0.000 1.410 236 A CA -0.440 51.709 52.037 0.187 0.000 1.060 236 A CB -0.782 18.277 19.000 0.098 0.000 1.137 236 A HN 0.275 nan 8.150 nan 0.000 0.542 237 F N 0.786 120.807 119.950 0.119 0.000 2.557 237 F HA 0.824 5.352 4.527 0.001 0.000 0.336 237 F C -0.161 175.683 175.800 0.074 0.000 1.058 237 F CA -1.267 56.793 58.000 0.100 0.000 0.988 237 F CB 1.589 40.663 39.000 0.124 0.000 1.275 237 F HN 0.339 nan 8.300 nan 0.000 0.488 238 K N 1.867 122.363 120.400 0.161 0.000 2.541 238 K HA 0.577 4.898 4.320 0.001 0.000 0.250 238 K C -1.723 174.978 176.600 0.169 0.000 0.950 238 K CA -0.420 55.895 56.287 0.047 0.000 0.805 238 K CB 1.837 34.352 32.500 0.025 0.000 1.166 238 K HN 0.922 nan 8.250 nan 0.000 0.430 239 S N 2.911 118.715 115.700 0.172 0.000 2.579 239 S HA 0.534 5.005 4.470 0.001 0.000 0.272 239 S C -1.599 173.092 174.600 0.152 0.000 1.141 239 S CA -0.841 57.471 58.200 0.186 0.000 0.843 239 S CB 1.183 64.552 63.200 0.281 0.000 1.122 239 S HN 0.711 nan 8.310 nan 0.000 0.468 240 N N 1.443 120.198 118.700 0.092 0.000 2.430 240 N HA 0.758 5.498 4.740 0.001 0.000 0.298 240 N C -1.065 174.496 175.510 0.085 0.000 1.130 240 N CA -0.365 52.689 53.050 0.005 0.000 0.894 240 N CB 1.042 39.495 38.487 -0.057 0.000 1.209 240 N HN 0.583 nan 8.380 nan 0.000 0.503 241 F N -1.886 118.072 119.950 0.014 0.000 2.619 241 F HA 0.558 5.085 4.527 0.001 0.000 0.308 241 F C -0.593 175.227 175.800 0.033 0.000 1.097 241 F CA -1.089 56.918 58.000 0.011 0.000 0.953 241 F CB 1.716 40.724 39.000 0.012 0.000 1.287 241 F HN 0.103 nan 8.300 nan 0.000 0.446 242 K N 4.411 124.900 120.400 0.148 0.000 2.358 242 K HA 0.635 4.955 4.320 0.001 0.000 0.260 242 K C -1.957 174.775 176.600 0.219 0.000 0.956 242 K CA -0.505 55.851 56.287 0.115 0.000 0.834 242 K CB 1.362 33.895 32.500 0.053 0.000 1.102 242 K HN 0.936 nan 8.250 nan 0.000 0.431 243 L N 3.119 124.503 121.223 0.268 0.000 2.329 243 L HA 0.443 4.783 4.340 0.001 0.000 0.279 243 L C -0.244 176.744 176.870 0.196 0.000 1.014 243 L CA -0.864 54.121 54.840 0.241 0.000 0.814 243 L CB 2.072 44.300 42.059 0.280 0.000 1.257 243 L HN 0.601 nan 8.230 nan 0.000 0.424 244 T N 1.562 116.212 114.554 0.161 0.000 2.797 244 T HA 0.511 4.862 4.350 0.001 0.000 0.279 244 T C 0.189 174.978 174.700 0.148 0.000 0.991 244 T CA -0.554 61.634 62.100 0.147 0.000 0.979 244 T CB 1.739 70.672 68.868 0.107 0.000 0.943 244 T HN 0.676 nan 8.240 nan 0.000 0.444 245 A N 3.016 125.935 122.820 0.166 0.000 2.548 245 A HA 0.135 4.456 4.320 0.001 0.000 0.247 245 A C 1.257 178.909 177.584 0.112 0.000 1.067 245 A CA 0.119 52.245 52.037 0.147 0.000 0.757 245 A CB 0.059 19.164 19.000 0.174 0.000 0.996 245 A HN 0.926 nan 8.150 nan 0.000 0.504 246 K N 1.056 121.515 120.400 0.099 0.000 2.361 246 K HA 0.022 4.342 4.320 0.001 0.000 0.196 246 K C 0.736 177.377 176.600 0.068 0.000 1.039 246 K CA 1.108 57.443 56.287 0.079 0.000 1.001 246 K CB 0.081 32.628 32.500 0.077 0.000 0.795 246 K HN 0.897 nan 8.250 nan 0.000 0.495 247 R N 0.157 120.700 120.500 0.072 0.000 2.733 247 R HA 0.116 4.456 4.340 0.001 0.000 0.272 247 R C -1.450 174.890 176.300 0.067 0.000 1.029 247 R CA -1.130 55.007 56.100 0.061 0.000 0.888 247 R CB 0.471 30.802 30.300 0.051 0.000 1.251 247 R HN -0.239 nan 8.270 nan 0.000 0.464 248 Q N 2.119 121.955 119.800 0.060 0.000 2.313 248 Q HA 0.353 4.693 4.340 0.001 0.000 0.266 248 Q C -0.995 175.037 176.000 0.053 0.000 0.989 248 Q CA 0.324 56.165 55.803 0.063 0.000 0.890 248 Q CB 0.899 29.671 28.738 0.056 0.000 1.200 248 Q HN 0.635 nan 8.270 nan 0.000 0.396 249 D N 1.462 121.894 120.400 0.053 0.000 2.764 249 D HA 0.278 4.919 4.640 0.001 0.000 0.293 249 D C -1.020 175.292 176.300 0.021 0.000 1.287 249 D CA -0.581 53.441 54.000 0.036 0.000 0.768 249 D CB 1.156 41.975 40.800 0.032 0.000 1.288 249 D HN 0.400 nan 8.370 nan 0.000 0.426 250 M N 1.671 121.276 119.600 0.009 0.000 2.108 250 M HA 0.408 4.888 4.480 0.001 0.000 0.354 250 M C -0.225 176.059 176.300 -0.027 0.000 1.229 250 M CA -0.323 54.971 55.300 -0.010 0.000 1.081 250 M CB 0.260 32.862 32.600 0.002 0.000 1.606 250 M HN 0.262 nan 8.290 nan 0.000 0.467 251 I N 3.967 124.495 120.570 -0.070 0.000 2.297 251 I HA 0.159 4.329 4.170 0.001 0.000 0.291 251 I C 0.691 176.778 176.117 -0.050 0.000 1.033 251 I CA -0.039 61.221 61.300 -0.066 0.000 1.253 251 I CB 0.400 38.357 38.000 -0.073 0.000 1.396 251 I HN 0.659 nan 8.210 nan 0.000 0.476 252 N N 3.722 122.377 118.700 -0.074 0.000 2.373 252 N HA 0.290 5.030 4.740 0.001 0.000 0.181 252 N C 0.572 175.947 175.510 -0.225 0.000 1.082 252 N CA -0.039 52.986 53.050 -0.041 0.000 0.885 252 N CB 0.655 39.162 38.487 0.034 0.000 0.977 252 N HN 0.800 nan 8.380 nan 0.000 0.462 253 G N 0.169 108.568 108.800 -0.668 0.000 2.323 253 G HA2 0.322 4.283 3.960 0.001 0.000 0.291 253 G HA3 0.322 4.283 3.960 0.001 0.000 0.291 253 G C -1.834 172.494 174.900 -0.954 0.000 1.278 253 G CA -0.937 43.347 45.100 -1.359 0.000 0.860 253 G HN 0.088 nan 8.290 nan 0.000 0.504 254 I N -1.756 118.435 120.570 -0.633 0.000 2.603 254 I HA 0.838 5.009 4.170 0.001 0.000 0.300 254 I C -0.453 175.611 176.117 -0.087 0.000 1.017 254 I CA -1.443 59.706 61.300 -0.251 0.000 1.098 254 I CB 2.075 39.969 38.000 -0.176 0.000 1.279 254 I HN 0.489 nan 8.210 nan 0.000 0.437 255 V N 4.447 124.366 119.914 0.010 0.000 2.370 255 V HA 0.597 4.717 4.120 0.001 0.000 0.283 255 V C 0.132 176.408 176.094 0.304 0.000 1.023 255 V CA 0.212 62.572 62.300 0.099 0.000 0.857 255 V CB 1.577 33.431 31.823 0.052 0.000 0.985 255 V HN 1.044 nan 8.190 nan 0.000 0.443 256 T N 3.839 118.604 114.554 0.352 0.000 2.940 256 T HA 0.875 5.225 4.350 0.001 0.000 0.288 256 T C -0.704 174.367 174.700 0.618 0.000 1.033 256 T CA -0.497 61.870 62.100 0.446 0.000 1.033 256 T CB 1.800 71.008 68.868 0.568 0.000 1.079 256 T HN 1.196 nan 8.240 nan 0.000 0.496 257 W N 1.135 122.544 121.300 0.181 0.000 2.826 257 W HA 0.731 5.391 4.660 0.001 0.000 0.410 257 W C -2.391 174.178 176.519 0.084 0.000 1.128 257 W CA -1.857 55.516 57.345 0.047 0.000 1.176 257 W CB 0.602 29.978 29.460 -0.140 0.000 1.475 257 W HN 0.775 nan 8.180 nan 0.000 0.588 258 F N 0.165 120.202 119.950 0.145 0.000 2.599 258 F HA 0.766 5.293 4.527 0.001 0.000 0.311 258 F C -1.117 174.613 175.800 -0.118 0.000 1.076 258 F CA -1.205 56.745 58.000 -0.084 0.000 0.937 258 F CB 1.657 40.510 39.000 -0.246 0.000 1.282 258 F HN 0.155 nan 8.300 nan 0.000 0.460 259 D N 2.231 122.655 120.400 0.039 0.000 2.248 259 D HA 0.586 5.227 4.640 0.001 0.000 0.246 259 D C -0.709 175.461 176.300 -0.217 0.000 1.027 259 D CA -0.167 53.753 54.000 -0.132 0.000 0.853 259 D CB 2.201 42.944 40.800 -0.095 0.000 1.243 259 D HN 0.392 nan 8.370 nan 0.000 0.462 260 I N 1.645 121.924 120.570 -0.485 0.000 2.509 260 I HA 0.446 4.616 4.170 0.001 0.000 0.293 260 I C -0.527 175.318 176.117 -0.453 0.000 1.020 260 I CA -0.811 60.113 61.300 -0.627 0.000 1.088 260 I CB 1.652 38.866 38.000 -1.310 0.000 1.267 260 I HN 0.084 nan 8.210 nan 0.000 0.430 261 V N 6.010 125.679 119.914 -0.409 0.000 2.709 261 V HA 0.469 4.590 4.120 0.001 0.000 0.308 261 V C -0.658 175.182 176.094 -0.424 0.000 1.062 261 V CA -0.646 61.484 62.300 -0.283 0.000 0.901 261 V CB 2.316 34.054 31.823 -0.141 0.000 1.003 261 V HN 0.374 nan 8.190 nan 0.000 0.425 262 F N 4.776 124.675 119.950 -0.085 0.000 2.397 262 F HA 0.603 5.131 4.527 0.001 0.000 0.331 262 F C -1.891 173.775 175.800 -0.224 0.000 1.090 262 F CA -2.389 55.516 58.000 -0.159 0.000 1.065 262 F CB 1.263 40.229 39.000 -0.058 0.000 1.184 262 F HN 0.284 nan 8.300 nan 0.000 0.499 263 P HA 0.345 nan 4.420 nan 0.000 0.269 263 P C -1.246 175.982 177.300 -0.121 0.000 1.215 263 P CA -0.149 62.803 63.100 -0.247 0.000 0.780 263 P CB 0.836 32.276 31.700 -0.434 0.000 0.898 264 A N 2.248 125.033 122.820 -0.057 0.000 2.606 264 A HA 0.727 5.047 4.320 0.001 0.000 0.293 264 A C -2.828 174.758 177.584 0.004 0.000 1.082 264 A CA -1.205 50.834 52.037 0.004 0.000 0.685 264 A CB 0.267 19.281 19.000 0.024 0.000 1.284 264 A HN 0.350 nan 8.150 nan 0.000 0.408 265 P HA 0.351 nan 4.420 nan 0.000 0.277 265 P C -0.608 176.699 177.300 0.012 0.000 1.240 265 P CA -0.329 62.781 63.100 0.017 0.000 0.798 265 P CB 0.467 32.184 31.700 0.028 0.000 0.979 266 K N 0.378 120.782 120.400 0.008 0.000 2.440 266 K HA 0.232 4.553 4.320 0.001 0.000 0.270 266 K C 1.364 177.970 176.600 0.010 0.000 0.980 266 K CA 0.996 57.287 56.287 0.006 0.000 0.953 266 K CB -0.366 32.136 32.500 0.004 0.000 0.925 266 K HN 0.807 nan 8.250 nan 0.000 0.497 267 G N 1.391 110.196 108.800 0.009 0.000 2.435 267 G HA2 -0.254 3.706 3.960 0.001 0.000 0.245 267 G HA3 -0.254 3.706 3.960 0.001 0.000 0.245 267 G C -0.165 174.743 174.900 0.014 0.000 1.073 267 G CA 0.155 45.262 45.100 0.011 0.000 0.638 267 G HN 0.439 nan 8.290 nan 0.000 0.521 268 K N 1.045 121.455 120.400 0.017 0.000 2.262 268 K HA 0.483 4.804 4.320 0.001 0.000 0.282 268 K C 0.329 176.943 176.600 0.022 0.000 1.066 268 K CA -0.860 55.440 56.287 0.021 0.000 0.901 268 K CB 1.465 33.981 32.500 0.027 0.000 1.089 268 K HN 0.327 nan 8.250 nan 0.000 0.476 269 R N 4.132 124.646 120.500 0.024 0.000 2.370 269 R HA 0.116 4.456 4.340 0.001 0.000 0.309 269 R C -2.094 174.230 176.300 0.039 0.000 1.059 269 R CA -1.146 54.970 56.100 0.026 0.000 0.981 269 R CB -0.085 30.230 30.300 0.025 0.000 0.972 269 R HN 0.340 nan 8.270 nan 0.000 0.437 270 P HA -0.072 nan 4.420 nan 0.000 0.264 270 P C -0.728 176.635 177.300 0.104 0.000 1.183 270 P CA -0.035 63.107 63.100 0.070 0.000 0.763 270 P CB 0.429 32.161 31.700 0.053 0.000 0.807 271 V N 3.911 123.916 119.914 0.151 0.000 2.521 271 V HA 0.113 4.234 4.120 0.001 0.000 0.286 271 V C 0.897 177.200 176.094 0.349 0.000 1.034 271 V CA 0.426 62.846 62.300 0.199 0.000 1.045 271 V CB -0.237 31.662 31.823 0.126 0.000 0.974 271 V HN 0.723 nan 8.190 nan 0.000 0.480 272 E N 5.392 125.759 120.200 0.279 0.000 2.356 272 E HA 0.737 5.087 4.350 0.001 0.000 0.275 272 E C -1.245 175.539 176.600 0.305 0.000 0.904 272 E CA -0.857 55.681 56.400 0.230 0.000 0.757 272 E CB 2.452 32.206 29.700 0.090 0.000 1.232 272 E HN 0.458 nan 8.360 nan 0.000 0.442 273 F N -0.499 119.496 119.950 0.075 0.000 2.613 273 F HA 0.792 5.320 4.527 0.001 0.000 0.314 273 F C -0.887 174.911 175.800 -0.005 0.000 1.075 273 F CA -1.022 57.011 58.000 0.055 0.000 0.945 273 F CB 2.218 41.282 39.000 0.107 0.000 1.310 273 F HN 0.433 nan 8.300 nan 0.000 0.467 274 S N -0.201 115.594 115.700 0.159 0.000 2.536 274 S HA 0.529 5.000 4.470 0.001 0.000 0.298 274 S C 0.125 174.712 174.600 -0.022 0.000 1.083 274 S CA 0.025 58.214 58.200 -0.019 0.000 0.995 274 S CB 1.441 64.626 63.200 -0.024 0.000 1.058 274 S HN 1.064 nan 8.310 nan 0.000 0.488 275 T N 0.925 115.347 114.554 -0.221 0.000 3.214 275 T HA 0.425 4.775 4.350 0.001 0.000 0.264 275 T C 0.727 175.175 174.700 -0.419 0.000 1.012 275 T CA -0.140 61.760 62.100 -0.333 0.000 0.901 275 T CB -0.249 68.131 68.868 -0.812 0.000 1.070 275 T HN 0.621 nan 8.240 nan 0.000 0.561 276 G N 2.040 110.437 108.800 -0.672 0.000 2.528 276 G HA2 0.516 4.476 3.960 0.001 0.000 0.289 276 G HA3 0.516 4.476 3.960 0.001 0.000 0.289 276 G C -1.580 172.749 174.900 -0.951 0.000 1.192 276 G CA -1.859 42.322 45.100 -1.532 0.000 0.921 276 G HN -0.010 nan 8.290 nan 0.000 0.512 277 P HA -0.075 nan 4.420 nan 0.000 0.223 277 P C 0.574 177.587 177.300 -0.479 0.000 1.144 277 P CA 1.230 63.940 63.100 -0.649 0.000 0.783 277 P CB 0.018 31.316 31.700 -0.670 0.000 0.771 278 H N -1.653 117.182 119.070 -0.391 0.000 2.517 278 H HA 0.498 5.054 4.556 0.001 0.000 0.282 278 H C 0.604 175.836 175.328 -0.159 0.000 1.023 278 H CA -0.503 55.416 56.048 -0.214 0.000 1.169 278 H CB 0.331 29.996 29.762 -0.162 0.000 1.454 278 H HN 0.099 nan 8.280 nan 0.000 0.556 279 A N 1.260 124.014 122.820 -0.109 0.000 2.423 279 A HA 0.524 4.844 4.320 0.001 0.000 0.304 279 A C -2.312 175.247 177.584 -0.041 0.000 1.104 279 A CA -1.773 50.227 52.037 -0.062 0.000 0.757 279 A CB 0.891 19.841 19.000 -0.083 0.000 1.313 279 A HN -0.029 nan 8.150 nan 0.000 0.423 280 P HA 0.091 nan 4.420 nan 0.000 0.269 280 P C -0.616 176.726 177.300 0.070 0.000 1.217 280 P CA 0.087 63.214 63.100 0.045 0.000 0.783 280 P CB 0.082 31.817 31.700 0.057 0.000 0.898 281 Y N 0.863 121.153 120.300 -0.016 0.000 2.811 281 Y HA 0.166 4.716 4.550 0.001 0.000 0.334 281 Y C 0.519 176.439 175.900 0.034 0.000 1.247 281 Y CA 1.053 59.150 58.100 -0.005 0.000 1.526 281 Y CB 0.244 38.700 38.460 -0.008 0.000 1.284 281 Y HN 0.315 nan 8.280 nan 0.000 0.586 282 T N 5.719 119.908 114.554 -0.608 0.000 2.893 282 T HA 0.155 4.506 4.350 0.001 0.000 0.293 282 T C 0.774 174.994 174.700 -0.801 0.000 1.027 282 T CA -0.357 61.468 62.100 -0.458 0.000 0.988 282 T CB 0.350 69.211 68.868 -0.011 0.000 1.043 282 T HN 0.872 nan 8.240 nan 0.000 0.461 283 H N 2.752 121.468 119.070 -0.590 0.000 2.518 283 H HA -0.075 4.482 4.556 0.001 0.000 0.292 283 H C 1.028 176.273 175.328 -0.139 0.000 1.068 283 H CA 0.863 56.654 56.048 -0.428 0.000 1.275 283 H CB 0.001 29.528 29.762 -0.391 0.000 1.375 283 H HN 0.668 nan 8.280 nan 0.000 0.563 284 W N 2.162 123.160 121.300 -0.503 0.000 2.800 284 W HA 0.044 4.705 4.660 0.001 0.000 0.249 284 W C 0.992 177.522 176.519 0.018 0.000 1.294 284 W CA 0.489 57.783 57.345 -0.086 0.000 1.402 284 W CB 0.051 29.441 29.460 -0.118 0.000 1.126 284 W HN 0.242 nan 8.180 nan 0.000 0.652 285 K N -0.408 120.014 120.400 0.036 0.000 2.004 285 K HA -0.326 3.995 4.320 0.001 0.000 0.116 285 K C 0.081 176.664 176.600 -0.027 0.000 1.340 285 K CA 1.660 57.925 56.287 -0.037 0.000 0.509 285 K CB -1.136 31.351 32.500 -0.021 0.000 0.538 285 K HN -0.019 nan 8.250 nan 0.000 0.955 286 Q N -0.756 119.022 119.800 -0.036 0.000 2.495 286 Q HA 0.476 4.816 4.340 0.001 0.000 0.287 286 Q C -1.597 174.399 176.000 -0.007 0.000 1.078 286 Q CA -0.578 55.231 55.803 0.011 0.000 0.793 286 Q CB 2.605 31.319 28.738 -0.039 0.000 1.459 286 Q HN 0.444 nan 8.270 nan 0.000 0.422 287 T N 1.008 115.594 114.554 0.054 0.000 2.791 287 T HA 0.604 4.955 4.350 0.001 0.000 0.288 287 T C -0.382 174.141 174.700 -0.295 0.000 0.999 287 T CA -0.446 61.555 62.100 -0.165 0.000 0.952 287 T CB 0.173 68.956 68.868 -0.142 0.000 0.938 287 T HN 0.325 nan 8.240 nan 0.000 0.444 288 I N 3.340 123.642 120.570 -0.447 0.000 2.396 288 I HA 0.437 4.607 4.170 0.001 0.000 0.292 288 I C -0.681 174.993 176.117 -0.737 0.000 0.999 288 I CA -0.577 60.451 61.300 -0.453 0.000 1.310 288 I CB 0.761 38.505 38.000 -0.427 0.000 1.404 288 I HN 0.523 nan 8.210 nan 0.000 0.496 289 F N 5.221 124.896 119.950 -0.459 0.000 2.477 289 F HA 0.436 4.964 4.527 0.001 0.000 0.335 289 F C -0.394 175.231 175.800 -0.292 0.000 1.130 289 F CA -0.609 57.124 58.000 -0.445 0.000 0.948 289 F CB 0.953 39.554 39.000 -0.664 0.000 1.154 289 F HN 0.254 nan 8.300 nan 0.000 0.439 290 Y N 3.024 123.491 120.300 0.280 0.000 2.304 290 Y HA 0.342 4.892 4.550 0.001 0.000 0.328 290 Y C 0.290 176.428 175.900 0.397 0.000 1.123 290 Y CA -0.748 57.466 58.100 0.189 0.000 1.218 290 Y CB 0.823 39.400 38.460 0.195 0.000 1.207 290 Y HN 0.450 nan 8.280 nan 0.000 0.495 291 F N 3.987 124.172 119.950 0.392 0.000 2.403 291 F HA 0.146 4.673 4.527 0.001 0.000 0.320 291 F C -1.239 174.737 175.800 0.295 0.000 1.176 291 F CA -2.141 56.047 58.000 0.312 0.000 1.206 291 F CB 0.591 39.635 39.000 0.074 0.000 1.235 291 F HN 0.433 nan 8.300 nan 0.000 0.565 292 P HA -0.007 nan 4.420 nan 0.000 0.235 292 P C -0.601 176.855 177.300 0.259 0.000 1.177 292 P CA 1.022 64.311 63.100 0.314 0.000 0.785 292 P CB 0.293 32.148 31.700 0.257 0.000 0.885 293 D N 0.648 121.242 120.400 0.323 0.000 2.192 293 D HA 0.147 4.787 4.640 0.001 0.000 0.246 293 D C -0.396 176.031 176.300 0.211 0.000 1.042 293 D CA -0.208 53.935 54.000 0.238 0.000 0.847 293 D CB 1.477 42.432 40.800 0.258 0.000 1.186 293 D HN -0.036 nan 8.370 nan 0.000 0.461 294 D N 2.513 122.990 120.400 0.129 0.000 2.411 294 D HA 0.159 4.800 4.640 0.001 0.000 0.225 294 D C 0.326 176.644 176.300 0.030 0.000 1.156 294 D CA -0.236 53.812 54.000 0.081 0.000 0.874 294 D CB 1.386 42.215 40.800 0.048 0.000 1.034 294 D HN 0.188 nan 8.370 nan 0.000 0.502 295 L N 2.486 123.685 121.223 -0.041 0.000 2.456 295 L HA 0.038 4.379 4.340 0.001 0.000 0.277 295 L C 0.744 177.473 176.870 -0.234 0.000 1.124 295 L CA -0.185 54.499 54.840 -0.260 0.000 0.880 295 L CB 0.024 41.705 42.059 -0.630 0.000 1.192 295 L HN 0.183 nan 8.230 nan 0.000 0.463 296 D N 3.685 124.049 120.400 -0.060 0.000 2.336 296 D HA 0.425 5.065 4.640 0.001 0.000 0.249 296 D C -0.298 176.077 176.300 0.125 0.000 1.213 296 D CA 0.033 54.055 54.000 0.037 0.000 0.870 296 D CB 1.053 41.912 40.800 0.098 0.000 1.076 296 D HN 0.552 nan 8.370 nan 0.000 0.483 297 A N 3.974 126.846 122.820 0.087 0.000 2.355 297 A HA 0.627 4.947 4.320 0.001 0.000 0.324 297 A C -0.253 177.439 177.584 0.180 0.000 1.117 297 A CA -0.777 51.404 52.037 0.240 0.000 0.785 297 A CB 1.213 20.322 19.000 0.181 0.000 1.254 297 A HN 0.488 nan 8.150 nan 0.000 0.453 298 E N 0.715 121.038 120.200 0.205 0.000 2.212 298 E HA 0.380 4.730 4.350 0.001 0.000 0.270 298 E C -0.378 176.297 176.600 0.125 0.000 0.956 298 E CA -0.449 56.030 56.400 0.131 0.000 0.825 298 E CB 1.438 31.201 29.700 0.105 0.000 1.167 298 E HN 0.639 nan 8.360 nan 0.000 0.400 299 T N 0.965 115.574 114.554 0.092 0.000 2.891 299 T HA 0.239 4.589 4.350 0.001 0.000 0.296 299 T C 1.178 175.925 174.700 0.079 0.000 1.025 299 T CA 1.266 63.416 62.100 0.083 0.000 1.149 299 T CB 0.179 69.084 68.868 0.062 0.000 1.007 299 T HN 0.752 nan 8.240 nan 0.000 0.528 300 G N 3.254 112.104 108.800 0.084 0.000 2.279 300 G HA2 -0.215 3.745 3.960 0.001 0.000 0.223 300 G HA3 -0.215 3.745 3.960 0.001 0.000 0.223 300 G C -0.020 174.926 174.900 0.076 0.000 1.015 300 G CA -0.146 44.995 45.100 0.068 0.000 0.621 300 G HN 0.683 nan 8.290 nan 0.000 0.506 301 D N 0.725 121.189 120.400 0.107 0.000 2.364 301 D HA 0.527 5.168 4.640 0.001 0.000 0.236 301 D C 0.512 176.914 176.300 0.170 0.000 1.221 301 D CA 1.390 55.454 54.000 0.107 0.000 0.891 301 D CB 1.020 41.956 40.800 0.226 0.000 1.190 301 D HN 0.246 nan 8.370 nan 0.000 0.449 302 T N -0.112 114.511 114.554 0.114 0.000 2.909 302 T HA 0.622 4.972 4.350 0.001 0.000 0.299 302 T C -1.013 173.851 174.700 0.275 0.000 1.073 302 T CA -0.695 61.511 62.100 0.176 0.000 0.999 302 T CB 0.495 69.409 68.868 0.077 0.000 1.098 302 T HN 0.209 nan 8.240 nan 0.000 0.477 303 I N 3.620 124.373 120.570 0.306 0.000 2.382 303 I HA 0.437 4.607 4.170 0.001 0.000 0.285 303 I C 0.027 176.242 176.117 0.163 0.000 1.007 303 I CA -0.640 60.845 61.300 0.309 0.000 1.142 303 I CB 1.641 39.857 38.000 0.360 0.000 1.289 303 I HN 0.514 nan 8.210 nan 0.000 0.453 304 E N 4.716 124.942 120.200 0.043 0.000 2.145 304 E HA 0.680 5.030 4.350 0.001 0.000 0.270 304 E C -0.160 176.263 176.600 -0.294 0.000 0.906 304 E CA -0.470 55.843 56.400 -0.144 0.000 0.761 304 E CB 2.502 32.143 29.700 -0.097 0.000 1.116 304 E HN 0.826 nan 8.360 nan 0.000 0.408 305 G N 2.216 110.540 108.800 -0.794 0.000 2.749 305 G HA2 0.428 4.389 3.960 0.001 0.000 0.300 305 G HA3 0.428 4.389 3.960 0.001 0.000 0.300 305 G C -1.414 172.957 174.900 -0.882 0.000 1.352 305 G CA -0.482 44.129 45.100 -0.814 0.000 0.789 305 G HN 0.427 nan 8.290 nan 0.000 0.509 306 E N -0.883 119.105 120.200 -0.352 0.000 2.292 306 E HA 0.588 4.938 4.350 0.001 0.000 0.272 306 E C -1.809 174.914 176.600 0.204 0.000 0.881 306 E CA -0.690 55.679 56.400 -0.051 0.000 0.754 306 E CB 2.536 32.198 29.700 -0.064 0.000 1.201 306 E HN 0.442 nan 8.360 nan 0.000 0.425 307 L N 5.662 127.033 121.223 0.247 0.000 2.356 307 L HA 0.631 4.972 4.340 0.001 0.000 0.277 307 L C -1.136 175.698 176.870 -0.060 0.000 0.996 307 L CA -0.792 54.117 54.840 0.115 0.000 0.822 307 L CB 1.503 43.637 42.059 0.124 0.000 1.256 307 L HN 0.495 nan 8.230 nan 0.000 0.413 308 V N 2.053 121.883 119.914 -0.141 0.000 2.815 308 V HA 0.758 4.879 4.120 0.001 0.000 0.314 308 V C -1.029 174.855 176.094 -0.350 0.000 1.064 308 V CA -0.739 61.400 62.300 -0.268 0.000 0.952 308 V CB 1.608 33.351 31.823 -0.133 0.000 1.020 308 V HN 0.945 nan 8.190 nan 0.000 0.439 309 C N 3.937 122.936 119.300 -0.502 0.000 2.607 309 C HA 0.875 5.335 4.460 0.001 0.000 0.350 309 C C -0.373 174.541 174.990 -0.127 0.000 1.101 309 C CA 0.581 59.411 59.018 -0.314 0.000 1.282 309 C CB 0.659 28.134 27.740 -0.441 0.000 1.825 309 C HN 1.537 nan 8.230 nan 0.000 0.460 310 S N 5.734 121.432 115.700 -0.003 0.000 2.614 310 S HA 0.695 5.166 4.470 0.001 0.000 0.275 310 S C -3.277 171.368 174.600 0.075 0.000 1.161 310 S CA -1.063 57.163 58.200 0.044 0.000 0.969 310 S CB 1.801 65.013 63.200 0.020 0.000 1.059 310 S HN 0.602 nan 8.310 nan 0.000 0.482 311 P HA 0.224 nan 4.420 nan 0.000 0.271 311 P C -0.471 176.868 177.300 0.065 0.000 1.226 311 P CA -0.069 63.084 63.100 0.089 0.000 0.765 311 P CB 0.069 31.817 31.700 0.079 0.000 0.835 312 N N 0.894 119.633 118.700 0.065 0.000 2.463 312 N HA 0.097 4.838 4.740 0.001 0.000 0.270 312 N C 0.763 176.298 175.510 0.041 0.000 1.205 312 N CA -0.590 52.489 53.050 0.048 0.000 0.974 312 N CB 0.760 39.274 38.487 0.046 0.000 1.197 312 N HN 0.145 nan 8.380 nan 0.000 0.504 313 E N 0.344 120.564 120.200 0.032 0.000 2.033 313 E HA -0.217 4.133 4.350 0.001 0.000 0.199 313 E C 0.988 177.606 176.600 0.030 0.000 1.011 313 E CA 1.670 58.087 56.400 0.028 0.000 0.815 313 E CB -0.069 29.644 29.700 0.022 0.000 0.755 313 E HN 0.578 nan 8.360 nan 0.000 0.451 314 K N -0.087 120.333 120.400 0.033 0.000 2.515 314 K HA -0.016 4.304 4.320 0.001 0.000 0.196 314 K C 0.238 176.866 176.600 0.047 0.000 1.038 314 K CA 0.403 56.712 56.287 0.036 0.000 0.967 314 K CB -0.004 32.517 32.500 0.036 0.000 0.780 314 K HN 0.002 nan 8.250 nan 0.000 0.483 315 N N 0.065 118.796 118.700 0.052 0.000 3.193 315 N HA -0.028 4.712 4.740 0.001 0.000 0.234 315 N C -0.313 175.231 175.510 0.057 0.000 1.267 315 N CA -0.176 52.908 53.050 0.057 0.000 0.875 315 N CB 0.310 38.844 38.487 0.079 0.000 1.592 315 N HN 0.069 nan 8.380 nan 0.000 0.648 316 N N 2.399 121.124 118.700 0.042 0.000 2.258 316 N HA -0.263 4.477 4.740 0.001 0.000 0.187 316 N C 1.410 176.943 175.510 0.039 0.000 1.012 316 N CA 1.532 54.605 53.050 0.038 0.000 0.870 316 N CB -0.042 38.458 38.487 0.023 0.000 0.977 316 N HN 0.617 nan 8.380 nan 0.000 0.434 317 R N -0.482 120.035 120.500 0.029 0.000 2.307 317 R HA 0.086 4.426 4.340 0.001 0.000 0.199 317 R C -0.745 175.568 176.300 0.021 0.000 1.000 317 R CA 0.423 56.519 56.100 -0.007 0.000 1.023 317 R CB -0.196 30.082 30.300 -0.036 0.000 0.908 317 R HN 0.177 nan 8.270 nan 0.000 0.473 318 D N 1.412 121.880 120.400 0.112 0.000 2.175 318 D HA 0.326 4.966 4.640 0.001 0.000 0.248 318 D C -0.566 175.861 176.300 0.211 0.000 1.047 318 D CA -0.375 53.758 54.000 0.221 0.000 0.883 318 D CB 1.800 42.725 40.800 0.207 0.000 1.180 318 D HN 0.045 nan 8.370 nan 0.000 0.438 319 L N 2.148 123.543 121.223 0.287 0.000 2.296 319 L HA 0.342 4.682 4.340 0.001 0.000 0.286 319 L C -0.107 176.857 176.870 0.157 0.000 1.023 319 L CA -0.898 54.082 54.840 0.233 0.000 0.812 319 L CB 0.997 43.253 42.059 0.328 0.000 1.223 319 L HN 0.060 nan 8.230 nan 0.000 0.421 320 N N 3.971 122.734 118.700 0.106 0.000 2.406 320 N HA 0.337 5.077 4.740 0.001 0.000 0.251 320 N C -0.691 174.858 175.510 0.066 0.000 1.069 320 N CA -0.136 52.957 53.050 0.072 0.000 0.947 320 N CB 0.682 39.192 38.487 0.039 0.000 1.111 320 N HN 0.310 nan 8.380 nan 0.000 0.497 321 I N 1.464 122.088 120.570 0.091 0.000 2.392 321 I HA 0.356 4.527 4.170 0.001 0.000 0.295 321 I C 0.357 176.514 176.117 0.067 0.000 0.985 321 I CA -0.572 60.745 61.300 0.029 0.000 1.221 321 I CB 1.250 39.228 38.000 -0.036 0.000 1.366 321 I HN 0.357 nan 8.210 nan 0.000 0.467 322 K N 6.806 127.206 120.400 0.000 0.000 2.378 322 K HA 0.711 5.031 4.320 0.001 0.000 0.252 322 K C -1.564 175.064 176.600 0.046 0.000 0.931 322 K CA -0.553 55.773 56.287 0.065 0.000 0.794 322 K CB 2.124 34.633 32.500 0.015 0.000 1.181 322 K HN 0.530 nan 8.250 nan 0.000 0.425 323 I N 2.162 122.829 120.570 0.162 0.000 2.465 323 I HA 0.280 4.450 4.170 0.001 0.000 0.291 323 I C -0.643 175.595 176.117 0.201 0.000 1.014 323 I CA -0.744 60.667 61.300 0.185 0.000 1.093 323 I CB 2.248 40.369 38.000 0.202 0.000 1.267 323 I HN 0.467 nan 8.210 nan 0.000 0.431 324 S N 4.826 120.611 115.700 0.142 0.000 2.513 324 S HA 0.782 5.253 4.470 0.001 0.000 0.299 324 S C -1.264 173.343 174.600 0.011 0.000 1.087 324 S CA -0.635 57.553 58.200 -0.020 0.000 1.012 324 S CB 1.690 64.842 63.200 -0.081 0.000 1.044 324 S HN 0.555 nan 8.310 nan 0.000 0.485 325 Y N -0.696 119.541 120.300 -0.105 0.000 2.609 325 Y HA 0.695 5.245 4.550 0.001 0.000 0.336 325 Y C -1.434 174.408 175.900 -0.098 0.000 1.129 325 Y CA -1.316 56.702 58.100 -0.138 0.000 1.040 325 Y CB 1.090 39.439 38.460 -0.184 0.000 1.310 325 Y HN 0.371 nan 8.280 nan 0.000 0.460 326 K N 2.607 123.065 120.400 0.098 0.000 2.507 326 K HA 0.313 4.634 4.320 0.001 0.000 0.253 326 K C -1.899 174.842 176.600 0.236 0.000 0.969 326 K CA -0.593 55.751 56.287 0.095 0.000 0.908 326 K CB 1.703 34.200 32.500 -0.005 0.000 1.127 326 K HN 0.631 nan 8.250 nan 0.000 0.437 327 F N 3.936 123.992 119.950 0.176 0.000 2.434 327 F HA 0.149 4.677 4.527 0.001 0.000 0.358 327 F C -0.116 175.730 175.800 0.077 0.000 1.136 327 F CA -0.391 57.683 58.000 0.124 0.000 1.157 327 F CB 0.378 39.459 39.000 0.136 0.000 1.167 327 F HN 0.406 nan 8.300 nan 0.000 0.539 328 E N 3.522 123.477 120.200 -0.409 0.000 2.204 328 E HA 0.395 4.745 4.350 0.001 0.000 0.276 328 E C -0.973 175.260 176.600 -0.612 0.000 0.974 328 E CA -0.895 55.247 56.400 -0.431 0.000 0.815 328 E CB 1.872 31.458 29.700 -0.189 0.000 1.119 328 E HN 0.479 nan 8.360 nan 0.000 0.393 329 S N 1.690 117.115 115.700 -0.459 0.000 2.571 329 S HA 0.270 4.740 4.470 0.001 0.000 0.284 329 S C -0.249 174.265 174.600 -0.144 0.000 1.128 329 S CA -0.566 57.451 58.200 -0.305 0.000 0.970 329 S CB 0.744 63.779 63.200 -0.275 0.000 1.039 329 S HN 0.561 nan 8.310 nan 0.000 0.485 330 N N 2.249 120.897 118.700 -0.086 0.000 2.356 330 N HA 0.205 4.945 4.740 0.001 0.000 0.178 330 N C 0.948 176.442 175.510 -0.026 0.000 1.075 330 N CA 0.028 53.048 53.050 -0.050 0.000 0.889 330 N CB 0.166 38.632 38.487 -0.036 0.000 0.999 330 N HN 0.666 nan 8.380 nan 0.000 0.464 331 G N 1.147 109.936 108.800 -0.018 0.000 2.559 331 G HA2 0.051 4.011 3.960 0.001 0.000 0.235 331 G HA3 0.051 4.011 3.960 0.001 0.000 0.235 331 G C 1.181 176.085 174.900 0.006 0.000 1.266 331 G CA -0.463 44.639 45.100 0.003 0.000 0.847 331 G HN -0.045 nan 8.290 nan 0.000 0.583 332 I N 1.220 121.797 120.570 0.012 0.000 3.642 332 I HA -0.346 3.824 4.170 0.001 0.000 0.171 332 I C 1.785 177.911 176.117 0.014 0.000 0.746 332 I CA 2.585 63.894 61.300 0.014 0.000 1.031 332 I CB -0.916 37.097 38.000 0.021 0.000 0.825 332 I HN 0.470 nan 8.210 nan 0.000 0.296 333 D N 0.377 120.790 120.400 0.022 0.000 2.339 333 D HA 0.185 4.825 4.640 0.001 0.000 0.217 333 D C 1.786 178.097 176.300 0.019 0.000 1.050 333 D CA 0.820 54.835 54.000 0.025 0.000 0.856 333 D CB 0.040 40.863 40.800 0.038 0.000 0.922 333 D HN 0.486 nan 8.370 nan 0.000 0.518 334 G N 1.677 110.480 108.800 0.004 0.000 3.824 334 G HA2 -0.506 3.454 3.960 0.001 0.000 0.280 334 G HA3 -0.506 3.454 3.960 0.001 0.000 0.280 334 G C 1.483 176.370 174.900 -0.020 0.000 0.963 334 G CA 1.550 46.636 45.100 -0.024 0.000 0.865 334 G HN 0.349 nan 8.290 nan 0.000 1.379 335 N N 1.161 119.851 118.700 -0.017 0.000 2.417 335 N HA -0.065 4.675 4.740 0.001 0.000 0.187 335 N C 2.370 177.891 175.510 0.018 0.000 1.027 335 N CA 1.699 54.745 53.050 -0.007 0.000 0.891 335 N CB -0.131 38.352 38.487 -0.007 0.000 0.956 335 N HN 0.582 nan 8.380 nan 0.000 0.442 336 S N -0.552 115.166 115.700 0.031 0.000 2.446 336 S HA 0.099 4.569 4.470 0.001 0.000 0.225 336 S C 1.756 176.403 174.600 0.079 0.000 1.016 336 S CA 0.243 58.472 58.200 0.047 0.000 0.943 336 S CB 0.173 63.400 63.200 0.044 0.000 0.786 336 S HN 0.200 nan 8.310 nan 0.000 0.508 337 R N 1.833 122.390 120.500 0.096 0.000 2.175 337 R HA 0.212 4.552 4.340 0.001 0.000 0.202 337 R C 0.560 177.016 176.300 0.259 0.000 1.018 337 R CA 0.612 56.818 56.100 0.177 0.000 1.029 337 R CB 0.018 30.434 30.300 0.192 0.000 0.959 337 R HN 0.528 nan 8.270 nan 0.000 0.480 338 S N 1.739 117.504 115.700 0.109 0.000 2.533 338 S HA 0.225 4.695 4.470 0.001 0.000 0.282 338 S C -0.029 174.680 174.600 0.182 0.000 1.304 338 S CA -0.464 57.769 58.200 0.055 0.000 1.063 338 S CB 1.001 64.143 63.200 -0.096 0.000 0.881 338 S HN 0.036 nan 8.310 nan 0.000 0.493 339 R N 1.739 122.428 120.500 0.316 0.000 2.686 339 R HA 0.505 4.846 4.340 0.001 0.000 0.286 339 R C -0.669 175.729 176.300 0.162 0.000 0.969 339 R CA -0.670 55.576 56.100 0.243 0.000 0.898 339 R CB 2.021 32.511 30.300 0.316 0.000 1.183 339 R HN 0.814 nan 8.270 nan 0.000 0.456 340 K N 2.453 122.853 120.400 0.000 0.000 2.345 340 K HA 0.424 4.744 4.320 0.001 0.000 0.255 340 K C -1.086 175.315 176.600 -0.332 0.000 0.934 340 K CA -0.442 55.744 56.287 -0.168 0.000 0.801 340 K CB 1.221 33.650 32.500 -0.119 0.000 1.137 340 K HN 0.504 nan 8.250 nan 0.000 0.424 341 N N 1.891 120.142 118.700 -0.749 0.000 2.961 341 N HA 0.238 4.979 4.740 0.001 0.000 0.245 341 N C -1.948 173.178 175.510 -0.639 0.000 1.404 341 N CA -0.468 52.217 53.050 -0.609 0.000 0.880 341 N CB 1.945 40.192 38.487 -0.400 0.000 1.461 341 N HN 0.607 nan 8.380 nan 0.000 0.510 342 E N -0.283 119.753 120.200 -0.273 0.000 2.212 342 E HA 0.727 5.078 4.350 0.001 0.000 0.268 342 E C -0.684 175.898 176.600 -0.030 0.000 0.902 342 E CA -1.159 55.160 56.400 -0.134 0.000 0.779 342 E CB 1.976 31.618 29.700 -0.097 0.000 1.172 342 E HN 0.543 nan 8.360 nan 0.000 0.409 343 G N 0.784 109.602 108.800 0.030 0.000 2.732 343 G HA2 0.389 4.350 3.960 0.001 0.000 0.295 343 G HA3 0.389 4.350 3.960 0.001 0.000 0.295 343 G C -0.933 173.827 174.900 -0.233 0.000 1.456 343 G CA -0.459 44.578 45.100 -0.105 0.000 1.050 343 G HN 0.319 nan 8.290 nan 0.000 0.525 344 S N 0.957 116.322 115.700 -0.558 0.000 2.437 344 S HA 0.641 5.111 4.470 0.001 0.000 0.305 344 S C -1.098 173.159 174.600 -0.572 0.000 1.109 344 S CA -0.386 57.607 58.200 -0.344 0.000 1.099 344 S CB 0.700 63.784 63.200 -0.192 0.000 1.004 344 S HN 0.476 nan 8.310 nan 0.000 0.475 345 Y N 1.439 121.668 120.300 -0.119 0.000 2.509 345 Y HA 0.687 5.238 4.550 0.001 0.000 0.341 345 Y C -0.337 175.562 175.900 -0.001 0.000 1.038 345 Y CA -1.405 56.690 58.100 -0.009 0.000 1.089 345 Y CB 1.045 39.599 38.460 0.157 0.000 1.241 345 Y HN 0.467 nan 8.280 nan 0.000 0.468 346 L N 3.515 124.811 121.223 0.120 0.000 2.377 346 L HA 0.526 4.866 4.340 0.001 0.000 0.270 346 L C -1.116 175.734 176.870 -0.033 0.000 0.991 346 L CA -0.774 54.060 54.840 -0.009 0.000 0.851 346 L CB 0.855 42.808 42.059 -0.176 0.000 1.218 346 L HN 0.674 nan 8.230 nan 0.000 0.420 347 M N 6.037 125.675 119.600 0.065 0.000 2.184 347 M HA 0.332 4.813 4.480 0.001 0.000 0.351 347 M C -0.643 175.857 176.300 0.332 0.000 1.395 347 M CA 0.306 55.645 55.300 0.065 0.000 1.117 347 M CB 0.190 32.780 32.600 -0.016 0.000 1.708 347 M HN 0.783 nan 8.290 nan 0.000 0.468 348 H N 0.000 119.191 119.070 0.202 0.000 2.539 348 H HA 0.000 4.556 4.556 0.001 0.000 0.296 348 H CA 0.000 56.233 56.048 0.308 0.000 1.023 348 H CB 0.000 29.878 29.762 0.193 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496