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 1dx5_1_P DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLIENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.057 0.000 1.063 16 I CA 0.000 61.339 61.300 0.065 0.000 1.566 16 I CB 0.000 38.020 38.000 0.034 0.000 1.214 17 V N 5.864 125.816 119.914 0.062 0.000 2.439 17 V HA 0.463 4.583 4.120 0.000 0.000 0.282 17 V C 0.756 176.882 176.094 0.052 0.000 1.039 17 V CA -0.323 62.006 62.300 0.048 0.000 0.913 17 V CB 1.292 33.139 31.823 0.040 0.000 0.983 17 V HN 0.849 nan 8.190 nan 0.000 0.460 18 E N 1.471 121.693 120.200 0.037 0.000 2.637 18 E HA -0.172 4.178 4.350 0.000 0.000 0.265 18 E C 0.450 177.076 176.600 0.043 0.000 1.073 18 E CA 1.036 57.458 56.400 0.036 0.000 0.778 18 E CB -1.284 28.440 29.700 0.041 0.000 1.362 18 E HN 1.014 nan 8.360 nan 0.000 0.413 19 G N -0.329 108.493 108.800 0.035 0.000 2.795 19 G HA2 0.745 4.705 3.960 0.000 0.000 0.267 19 G HA3 0.745 4.705 3.960 0.000 0.000 0.267 19 G C -0.094 174.814 174.900 0.013 0.000 1.362 19 G CA 0.294 45.411 45.100 0.029 0.000 1.048 19 G HN 0.302 nan 8.290 nan 0.000 0.547 20 S N -1.282 114.420 115.700 0.003 0.000 2.697 20 S HA 0.525 4.995 4.470 0.000 0.000 0.289 20 S C -1.542 173.048 174.600 -0.016 0.000 1.149 20 S CA -0.856 57.344 58.200 -0.001 0.000 0.850 20 S CB 1.887 65.091 63.200 0.007 0.000 1.151 20 S HN 0.344 nan 8.310 nan 0.000 0.491 21 D N 1.726 122.122 120.400 -0.006 0.000 2.450 21 D HA 0.497 5.137 4.640 0.000 0.000 0.247 21 D C 0.443 176.747 176.300 0.006 0.000 1.162 21 D CA 0.449 54.445 54.000 -0.006 0.000 0.879 21 D CB 0.748 41.567 40.800 0.032 0.000 1.163 21 D HN 0.840 nan 8.370 nan 0.000 0.472 22 A N 3.165 125.974 122.820 -0.018 0.000 2.407 22 A HA 0.187 4.507 4.320 0.000 0.000 0.248 22 A C 0.550 178.203 177.584 0.116 0.000 1.082 22 A CA -0.330 51.703 52.037 -0.007 0.000 0.785 22 A CB 0.307 19.253 19.000 -0.088 0.000 1.020 22 A HN 0.549 nan 8.150 nan 0.000 0.489 23 E N 0.721 120.936 120.200 0.024 0.000 2.349 23 E HA 0.255 4.605 4.350 0.000 0.000 0.262 23 E C -0.219 176.341 176.600 -0.067 0.000 1.088 23 E CA -0.670 55.723 56.400 -0.012 0.000 0.899 23 E CB 0.625 30.299 29.700 -0.043 0.000 1.044 23 E HN 0.487 nan 8.360 nan 0.000 0.420 24 I N 2.007 122.469 120.570 -0.179 0.000 2.668 24 I HA -0.046 4.124 4.170 0.000 0.000 0.285 24 I C 1.444 177.512 176.117 -0.081 0.000 1.168 24 I CA 1.086 62.271 61.300 -0.192 0.000 1.424 24 I CB -0.547 37.354 38.000 -0.165 0.000 1.377 24 I HN 0.924 nan 8.210 nan 0.000 0.560 25 G N 5.532 114.308 108.800 -0.040 0.000 2.153 25 G HA2 -0.348 3.612 3.960 0.000 0.000 0.252 25 G HA3 -0.348 3.612 3.960 0.000 0.000 0.252 25 G C 0.957 175.693 174.900 -0.273 0.000 0.994 25 G CA 0.642 45.661 45.100 -0.136 0.000 0.698 25 G HN 0.651 nan 8.290 nan 0.000 0.521 26 M N -0.071 119.371 119.600 -0.263 0.000 2.254 26 M HA 0.172 4.652 4.480 0.000 0.000 0.265 26 M C 0.700 176.629 176.300 -0.619 0.000 1.066 26 M CA 1.861 56.953 55.300 -0.347 0.000 1.123 26 M CB 0.268 32.731 32.600 -0.228 0.000 1.388 26 M HN 0.185 nan 8.290 nan 0.000 0.425 27 S N 0.592 115.879 115.700 -0.689 0.000 2.204 27 S HA 0.311 4.781 4.470 0.000 0.000 0.147 27 S C -2.264 171.679 174.600 -1.095 0.000 1.711 27 S CA -0.972 56.547 58.200 -1.135 0.000 1.274 27 S CB 1.038 63.876 63.200 -0.604 0.000 1.257 27 S HN 0.183 nan 8.310 nan 0.000 0.404 28 P HA -0.005 nan 4.420 nan 0.000 0.234 28 P C 0.608 177.710 177.300 -0.330 0.000 1.167 28 P CA 0.479 63.239 63.100 -0.567 0.000 0.763 28 P CB -0.175 31.269 31.700 -0.428 0.000 0.835 29 W N -1.539 119.743 121.300 -0.029 0.000 3.077 29 W HA 0.316 4.976 4.660 0.000 0.000 0.266 29 W C 0.537 177.082 176.519 0.042 0.000 1.300 29 W CA -0.373 56.968 57.345 -0.006 0.000 1.586 29 W CB -1.476 27.974 29.460 -0.017 0.000 1.103 29 W HN -0.188 nan 8.180 nan 0.000 0.652 30 Q N 2.426 122.260 119.800 0.057 0.000 2.255 30 Q HA 0.239 4.579 4.340 0.000 0.000 0.280 30 Q C -0.736 175.411 176.000 0.245 0.000 1.068 30 Q CA 0.349 56.235 55.803 0.139 0.000 0.911 30 Q CB 0.691 29.396 28.738 -0.055 0.000 1.157 30 Q HN 0.120 nan 8.270 nan 0.000 0.380 31 V N 5.965 126.059 119.914 0.301 0.000 2.628 31 V HA 0.440 4.560 4.120 0.000 0.000 0.306 31 V C -0.235 176.082 176.094 0.371 0.000 1.045 31 V CA -0.845 61.631 62.300 0.293 0.000 0.905 31 V CB 1.879 33.834 31.823 0.219 0.000 0.997 31 V HN 0.926 nan 8.190 nan 0.000 0.436 32 M N 5.311 125.056 119.600 0.241 0.000 2.101 32 M HA 0.520 5.000 4.480 0.000 0.000 0.340 32 M C -1.494 174.866 176.300 0.100 0.000 1.057 32 M CA -0.560 54.804 55.300 0.107 0.000 0.984 32 M CB 0.881 33.267 32.600 -0.356 0.000 1.560 32 M HN 0.524 nan 8.290 nan 0.000 0.435 33 L N 5.826 127.129 121.223 0.134 0.000 2.278 33 L HA 0.347 4.687 4.340 0.000 0.000 0.287 33 L C -1.040 175.913 176.870 0.139 0.000 1.072 33 L CA -0.223 54.686 54.840 0.116 0.000 0.819 33 L CB 0.397 42.508 42.059 0.087 0.000 1.176 33 L HN 0.632 nan 8.230 nan 0.000 0.435 34 F N 4.561 124.482 119.950 -0.048 0.000 2.411 34 F HA 0.433 4.960 4.527 0.000 0.000 0.352 34 F C 0.670 176.438 175.800 -0.055 0.000 1.123 34 F CA -0.502 57.457 58.000 -0.069 0.000 1.044 34 F CB 1.026 39.969 39.000 -0.095 0.000 1.135 34 F HN 0.429 nan 8.300 nan 0.000 0.461 35 R N 1.989 122.209 120.500 -0.466 0.000 2.745 35 R HA 0.227 4.567 4.340 0.000 0.000 0.251 35 R C -0.006 176.045 176.300 -0.416 0.000 1.257 35 R CA -0.342 55.548 56.100 -0.349 0.000 1.102 35 R CB 0.548 30.662 30.300 -0.310 0.000 1.151 35 R HN 0.625 nan 8.270 nan 0.000 0.571 36 S N 1.994 117.621 115.700 -0.122 0.000 2.714 36 S HA 0.055 4.525 4.470 0.000 0.000 0.318 36 S C -1.819 172.717 174.600 -0.106 0.000 1.219 36 S CA -1.348 56.792 58.200 -0.099 0.000 1.175 36 S CB -0.111 63.050 63.200 -0.066 0.000 0.961 36 S HN 0.334 nan 8.310 nan 0.000 0.518 37 P HA 0.139 nan 4.420 nan 0.000 0.274 37 P C -0.812 176.364 177.300 -0.208 0.000 1.256 37 P CA -0.499 62.529 63.100 -0.121 0.000 0.795 37 P CB 0.449 32.090 31.700 -0.097 0.000 1.038 38 Q N 1.490 121.179 119.800 -0.184 0.000 2.348 38 Q HA 0.117 4.457 4.340 0.000 0.000 0.251 38 Q C 0.443 176.167 176.000 -0.460 0.000 1.113 38 Q CA 0.631 56.253 55.803 -0.301 0.000 0.902 38 Q CB 0.177 28.936 28.738 0.036 0.000 1.333 38 Q HN 0.582 nan 8.270 nan 0.000 0.457 39 E N 0.936 120.554 120.200 -0.971 0.000 2.416 39 E HA 0.335 4.685 4.350 0.000 0.000 0.280 39 E C -1.250 174.938 176.600 -0.688 0.000 1.055 39 E CA -1.042 54.996 56.400 -0.604 0.000 0.825 39 E CB 0.809 30.347 29.700 -0.270 0.000 1.312 39 E HN 0.229 nan 8.360 nan 0.000 0.452 40 L N 1.890 123.005 121.223 -0.179 0.000 2.455 40 L HA 0.136 4.476 4.340 0.000 0.000 0.272 40 L C 0.138 176.973 176.870 -0.058 0.000 1.174 40 L CA -0.022 54.808 54.840 -0.016 0.000 0.869 40 L CB 0.881 42.980 42.059 0.067 0.000 1.130 40 L HN 0.818 nan 8.230 nan 0.000 0.474 41 L N 5.006 126.210 121.223 -0.032 0.000 2.265 41 L HA 0.388 4.728 4.340 0.000 0.000 0.195 41 L C 0.298 177.191 176.870 0.038 0.000 1.083 41 L CA 0.988 55.814 54.840 -0.023 0.000 0.798 41 L CB 0.412 42.449 42.059 -0.038 0.000 0.989 41 L HN 0.776 nan 8.230 nan 0.000 0.472 42 c N -2.177 116.469 118.600 0.076 0.000 3.284 42 c HA 0.681 5.251 4.570 0.000 0.000 0.348 42 c C 0.356 174.557 174.090 0.186 0.000 1.448 42 c CA -0.683 55.714 56.329 0.113 0.000 1.223 42 c CB 0.857 43.395 42.510 0.045 0.000 1.588 42 c HN 0.569 nan 8.230 nan 0.000 0.451 43 G N -0.022 108.909 108.800 0.218 0.000 2.531 43 G HA2 0.891 4.851 3.960 0.000 0.000 0.313 43 G HA3 0.891 4.851 3.960 0.000 0.000 0.313 43 G C -0.640 174.393 174.900 0.220 0.000 1.238 43 G CA 0.424 45.697 45.100 0.288 0.000 0.994 43 G HN 1.721 nan 8.290 nan 0.000 0.493 44 A N -1.183 121.782 122.820 0.242 0.000 2.483 44 A HA 0.814 5.134 4.320 0.000 0.000 0.294 44 A C -0.453 177.274 177.584 0.239 0.000 1.077 44 A CA 0.204 52.370 52.037 0.214 0.000 0.633 44 A CB 0.818 19.931 19.000 0.188 0.000 1.318 44 A HN 2.115 nan 8.150 nan 0.000 0.455 45 S N -0.344 115.495 115.700 0.232 0.000 2.569 45 S HA 0.742 5.212 4.470 0.000 0.000 0.280 45 S C -1.079 173.660 174.600 0.233 0.000 1.111 45 S CA -0.679 57.672 58.200 0.253 0.000 0.887 45 S CB 1.604 64.943 63.200 0.232 0.000 1.095 45 S HN 1.209 nan 8.310 nan 0.000 0.476 46 L N 3.340 124.710 121.223 0.247 0.000 2.257 46 L HA 0.479 4.819 4.340 0.000 0.000 0.290 46 L C 0.341 177.314 176.870 0.172 0.000 1.044 46 L CA -0.629 54.335 54.840 0.205 0.000 0.810 46 L CB 0.890 43.057 42.059 0.179 0.000 1.193 46 L HN 0.983 nan 8.230 nan 0.000 0.425 47 I N 1.217 121.895 120.570 0.179 0.000 4.018 47 I HA 0.256 4.426 4.170 0.000 0.000 0.337 47 I C 0.397 176.603 176.117 0.148 0.000 1.327 47 I CA -0.094 61.288 61.300 0.137 0.000 1.100 47 I CB 0.546 38.631 38.000 0.141 0.000 1.025 47 I HN 0.532 nan 8.210 nan 0.000 0.396 48 S N 0.519 116.344 115.700 0.209 0.000 2.656 48 S HA 0.124 4.594 4.470 0.000 0.000 0.265 48 S C -0.187 174.609 174.600 0.326 0.000 1.132 48 S CA -0.029 58.327 58.200 0.260 0.000 0.819 48 S CB 0.751 64.129 63.200 0.297 0.000 1.119 48 S HN 0.283 nan 8.310 nan 0.000 0.476 49 D N -0.039 120.576 120.400 0.358 0.000 2.371 49 D HA 0.043 4.683 4.640 0.000 0.000 0.221 49 D C 1.055 177.439 176.300 0.141 0.000 0.986 49 D CA 0.520 54.692 54.000 0.286 0.000 0.899 49 D CB -0.151 40.643 40.800 -0.009 0.000 0.902 49 D HN 0.541 nan 8.370 nan 0.000 0.530 50 R N -1.949 118.629 120.500 0.131 0.000 2.539 50 R HA 0.194 4.534 4.340 0.000 0.000 0.342 50 R C -0.829 175.290 176.300 -0.301 0.000 0.941 50 R CA -0.394 55.659 56.100 -0.078 0.000 1.146 50 R CB 0.732 30.952 30.300 -0.134 0.000 1.541 50 R HN 0.004 nan 8.270 nan 0.000 0.525 51 W N 0.298 121.651 121.300 0.088 0.000 2.702 51 W HA 0.509 5.169 4.660 0.000 0.000 0.331 51 W C -0.668 175.911 176.519 0.099 0.000 1.049 51 W CA -0.633 56.761 57.345 0.081 0.000 1.230 51 W CB 1.811 31.301 29.460 0.050 0.000 1.408 51 W HN -0.362 nan 8.180 nan 0.000 0.492 52 V N 4.562 124.670 119.914 0.325 0.000 2.604 52 V HA 0.483 4.603 4.120 0.000 0.000 0.305 52 V C -0.965 175.302 176.094 0.288 0.000 1.043 52 V CA -1.074 61.379 62.300 0.255 0.000 0.888 52 V CB 1.714 33.642 31.823 0.175 0.000 0.995 52 V HN 0.346 nan 8.190 nan 0.000 0.429 53 L N 3.860 125.235 121.223 0.253 0.000 2.334 53 L HA 0.903 5.243 4.340 0.000 0.000 0.276 53 L C -0.067 176.935 176.870 0.220 0.000 1.014 53 L CA 0.803 55.795 54.840 0.253 0.000 0.815 53 L CB 2.017 44.219 42.059 0.238 0.000 1.268 53 L HN 0.871 nan 8.230 nan 0.000 0.428 54 T N 2.491 117.169 114.554 0.207 0.000 2.645 54 T HA 0.817 5.167 4.350 0.000 0.000 0.300 54 T C -1.501 173.269 174.700 0.118 0.000 1.210 54 T CA -0.014 62.177 62.100 0.153 0.000 1.034 54 T CB 1.116 70.052 68.868 0.113 0.000 1.537 54 T HN 0.851 nan 8.240 nan 0.000 0.492 55 A N 0.500 123.342 122.820 0.036 0.000 2.310 55 A HA 0.747 5.067 4.320 0.000 0.000 0.299 55 A C 1.374 178.868 177.584 -0.150 0.000 1.147 55 A CA 0.208 52.230 52.037 -0.026 0.000 0.818 55 A CB 0.511 19.479 19.000 -0.053 0.000 1.096 55 A HN 1.186 nan 8.150 nan 0.000 0.495 56 A N 1.118 123.803 122.820 -0.225 0.000 2.015 56 A HA -0.133 4.187 4.320 0.000 0.000 0.219 56 A C 1.764 179.097 177.584 -0.419 0.000 1.163 56 A CA 1.711 53.475 52.037 -0.455 0.000 0.646 56 A CB -0.928 17.475 19.000 -0.994 0.000 0.806 56 A HN 1.080 nan 8.150 nan 0.000 0.448 57 H N -1.884 117.064 119.070 -0.205 0.000 2.524 57 H HA -0.054 4.502 4.556 0.000 0.000 0.282 57 H C 1.729 177.076 175.328 0.032 0.000 1.016 57 H CA 1.335 57.413 56.048 0.049 0.000 1.270 57 H CB -0.655 29.218 29.762 0.185 0.000 1.394 57 H HN 0.415 nan 8.280 nan 0.000 0.568 58 c N 1.181 119.517 118.600 -0.441 0.000 2.446 58 c HA 0.191 4.761 4.570 0.000 0.000 0.279 58 c C 1.501 175.531 174.090 -0.100 0.000 1.366 58 c CA -0.091 56.082 56.329 -0.260 0.000 1.763 58 c CB -0.675 41.688 42.510 -0.244 0.000 1.929 58 c HN 0.336 nan 8.230 nan 0.000 0.509 59 L N 0.445 121.611 121.223 -0.095 0.000 2.331 59 L HA 0.608 4.948 4.340 0.000 0.000 0.268 59 L C 0.125 176.969 176.870 -0.043 0.000 1.015 59 L CA -0.639 54.165 54.840 -0.059 0.000 0.807 59 L CB 0.824 42.851 42.059 -0.054 0.000 1.293 59 L HN 0.177 nan 8.230 nan 0.000 0.451 60 I N -2.462 118.078 120.570 -0.051 0.000 3.062 60 I HA 0.333 4.504 4.170 0.000 0.000 0.316 60 I C 1.019 177.105 176.117 -0.052 0.000 1.041 60 I CA -0.742 60.525 61.300 -0.054 0.000 1.069 60 I CB 0.916 38.884 38.000 -0.053 0.000 1.300 60 I HN 0.622 nan 8.210 nan 0.000 0.518 61 E N 1.632 121.796 120.200 -0.060 0.000 2.097 61 E HA -0.214 4.136 4.350 0.000 0.000 0.196 61 E C 1.081 177.656 176.600 -0.041 0.000 1.000 61 E CA 1.544 57.911 56.400 -0.056 0.000 0.804 61 E CB -0.822 28.836 29.700 -0.071 0.000 0.740 61 E HN 0.680 nan 8.360 nan 0.000 0.454 62 N N 1.274 119.950 118.700 -0.041 0.000 2.521 62 N HA -0.059 4.681 4.740 0.000 0.000 0.188 62 N C 0.629 176.120 175.510 -0.032 0.000 1.146 62 N CA 0.591 53.621 53.050 -0.033 0.000 0.893 62 N CB 0.058 38.526 38.487 -0.033 0.000 0.975 62 N HN 0.194 nan 8.380 nan 0.000 0.451 63 D N 0.257 120.635 120.400 -0.037 0.000 2.333 63 D HA 0.151 4.791 4.640 0.000 0.000 0.208 63 D C 0.686 176.962 176.300 -0.040 0.000 0.984 63 D CA 0.376 54.350 54.000 -0.043 0.000 0.873 63 D CB 0.808 41.578 40.800 -0.050 0.000 0.935 63 D HN 0.229 nan 8.370 nan 0.000 0.521 64 L N -0.244 120.966 121.223 -0.022 0.000 2.283 64 L HA 0.535 4.876 4.340 0.000 0.000 0.259 64 L C -0.606 176.282 176.870 0.031 0.000 1.027 64 L CA -0.976 53.864 54.840 0.000 0.000 0.828 64 L CB 2.174 44.233 42.059 0.001 0.000 1.380 64 L HN -0.330 nan 8.230 nan 0.000 0.425 65 L N 1.090 122.362 121.223 0.081 0.000 2.386 65 L HA 0.562 4.902 4.340 0.000 0.000 0.271 65 L C -0.992 175.930 176.870 0.087 0.000 0.993 65 L CA -0.873 54.017 54.840 0.084 0.000 0.819 65 L CB 2.517 44.648 42.059 0.119 0.000 1.294 65 L HN 0.206 nan 8.230 nan 0.000 0.414 66 V N 3.367 123.314 119.914 0.056 0.000 2.333 66 V HA 0.386 4.507 4.120 0.000 0.000 0.274 66 V C -0.020 176.104 176.094 0.049 0.000 1.028 66 V CA -0.507 61.830 62.300 0.062 0.000 0.851 66 V CB 1.071 32.928 31.823 0.056 0.000 1.000 66 V HN 0.657 nan 8.190 nan 0.000 0.456 67 R N 5.876 126.399 120.500 0.038 0.000 2.239 67 R HA 0.653 4.993 4.340 0.000 0.000 0.332 67 R C -0.860 175.472 176.300 0.053 0.000 0.988 67 R CA -0.315 55.789 56.100 0.006 0.000 0.859 67 R CB 1.302 31.540 30.300 -0.102 0.000 1.148 67 R HN 0.600 nan 8.270 nan 0.000 0.482 68 I N 0.476 121.091 120.570 0.076 0.000 2.648 68 I HA 0.431 4.601 4.170 0.000 0.000 0.304 68 I C 1.101 177.282 176.117 0.106 0.000 1.009 68 I CA -0.634 60.735 61.300 0.115 0.000 1.114 68 I CB 1.964 40.038 38.000 0.124 0.000 1.293 68 I HN 0.852 nan 8.210 nan 0.000 0.449 69 G N 3.033 111.911 108.800 0.130 0.000 2.136 69 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 69 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 69 G C 0.076 175.032 174.900 0.095 0.000 0.989 69 G CA -0.318 44.860 45.100 0.130 0.000 0.682 69 G HN 0.611 nan 8.290 nan 0.000 0.522 70 K N -1.148 119.350 120.400 0.163 0.000 2.118 70 K HA 0.587 4.907 4.320 0.000 0.000 0.264 70 K C 0.744 177.571 176.600 0.377 0.000 1.000 70 K CA -0.211 56.197 56.287 0.201 0.000 0.929 70 K CB 1.202 33.771 32.500 0.115 0.000 1.021 70 K HN 0.358 nan 8.250 nan 0.000 0.463 71 H N -0.256 118.941 119.070 0.211 0.000 2.027 71 H HA 0.116 4.672 4.556 0.000 0.000 0.209 71 H C 0.136 175.664 175.328 0.333 0.000 0.903 71 H CA 0.227 56.398 56.048 0.205 0.000 1.078 71 H CB 0.286 30.073 29.762 0.043 0.000 1.248 71 H HN 0.469 nan 8.280 nan 0.000 0.432 72 S N 0.755 116.541 115.700 0.144 0.000 2.564 72 S HA 0.072 4.542 4.470 0.000 0.000 0.278 72 S C 1.439 176.063 174.600 0.040 0.000 1.333 72 S CA -0.221 58.020 58.200 0.068 0.000 1.048 72 S CB 0.789 64.020 63.200 0.052 0.000 0.900 72 S HN 0.558 nan 8.310 nan 0.000 0.505 73 R N 1.847 122.365 120.500 0.031 0.000 2.093 73 R HA -0.051 4.289 4.340 0.000 0.000 0.224 73 R C 1.813 177.995 176.300 -0.198 0.000 1.101 73 R CA 1.969 57.945 56.100 -0.206 0.000 0.979 73 R CB -0.622 29.712 30.300 0.057 0.000 0.877 73 R HN 0.868 nan 8.270 nan 0.000 0.441 74 T N -2.279 112.229 114.554 -0.077 0.000 3.042 74 T HA 0.135 4.485 4.350 0.000 0.000 0.245 74 T C 1.120 175.786 174.700 -0.057 0.000 1.029 74 T CA -0.348 61.721 62.100 -0.053 0.000 1.120 74 T CB -0.071 68.796 68.868 -0.002 0.000 0.917 74 T HN 0.074 nan 8.240 nan 0.000 0.467 75 R N 0.693 121.171 120.500 -0.036 0.000 2.590 75 R HA 0.244 4.584 4.340 0.000 0.000 0.274 75 R C -0.062 176.236 176.300 -0.004 0.000 1.061 75 R CA -0.492 55.600 56.100 -0.014 0.000 1.081 75 R CB 0.141 30.434 30.300 -0.011 0.000 0.984 75 R HN 0.364 nan 8.270 nan 0.000 0.448 76 Y N 3.151 123.374 120.300 -0.128 0.000 2.488 76 Y HA 0.449 4.999 4.550 0.000 0.000 0.385 76 Y C -0.455 175.376 175.900 -0.115 0.000 1.371 76 Y CA -0.971 57.039 58.100 -0.151 0.000 1.712 76 Y CB 0.696 39.077 38.460 -0.133 0.000 1.715 76 Y HN 0.609 nan 8.280 nan 0.000 0.607 77 R N 1.440 121.536 120.500 -0.673 0.000 2.633 77 R HA 0.145 4.485 4.340 0.000 0.000 0.256 77 R C -0.441 175.670 176.300 -0.317 0.000 1.131 77 R CA 0.257 55.992 56.100 -0.608 0.000 0.994 77 R CB 0.471 30.511 30.300 -0.433 0.000 1.261 77 R HN 0.980 nan 8.270 nan 0.000 0.446 78 N N 1.922 120.483 118.700 -0.232 0.000 2.900 78 N HA -0.241 4.499 4.740 0.000 0.000 0.240 78 N C 0.181 175.626 175.510 -0.107 0.000 0.953 78 N CA 1.471 54.447 53.050 -0.122 0.000 0.950 78 N CB -0.310 38.124 38.487 -0.088 0.000 1.102 78 N HN 0.552 nan 8.380 nan 0.000 0.593 79 I N 0.245 120.702 120.570 -0.190 0.000 3.393 79 I HA 0.017 4.187 4.170 0.000 0.000 0.250 79 I C 1.022 177.055 176.117 -0.140 0.000 1.122 79 I CA -0.022 61.128 61.300 -0.250 0.000 1.484 79 I CB -0.025 37.680 38.000 -0.492 0.000 1.468 79 I HN 0.185 nan 8.210 nan 0.000 0.461 80 E N 2.595 122.698 120.200 -0.161 0.000 2.374 80 E HA 0.341 4.691 4.350 0.000 0.000 0.260 80 E C -0.822 175.766 176.600 -0.021 0.000 1.101 80 E CA -0.449 55.911 56.400 -0.065 0.000 0.907 80 E CB 1.184 30.840 29.700 -0.074 0.000 1.014 80 E HN -0.060 nan 8.360 nan 0.000 0.427 81 K N 1.726 122.147 120.400 0.034 0.000 2.468 81 K HA 0.461 4.781 4.320 0.000 0.000 0.252 81 K C -1.204 175.432 176.600 0.060 0.000 0.932 81 K CA -0.463 55.856 56.287 0.053 0.000 0.794 81 K CB 1.822 34.362 32.500 0.067 0.000 1.241 81 K HN 0.526 nan 8.250 nan 0.000 0.428 82 I N 1.932 122.539 120.570 0.062 0.000 2.336 82 I HA 0.355 4.525 4.170 0.000 0.000 0.292 82 I C -0.400 175.738 176.117 0.035 0.000 0.991 82 I CA -0.423 60.904 61.300 0.044 0.000 1.227 82 I CB 1.833 39.854 38.000 0.036 0.000 1.366 82 I HN 0.404 nan 8.210 nan 0.000 0.466 83 S N 6.844 122.562 115.700 0.030 0.000 2.503 83 S HA 0.617 5.087 4.470 0.000 0.000 0.301 83 S C -0.331 174.272 174.600 0.005 0.000 1.087 83 S CA -0.823 57.387 58.200 0.017 0.000 1.042 83 S CB 1.825 65.038 63.200 0.021 0.000 1.043 83 S HN 0.450 nan 8.310 nan 0.000 0.489 84 M N 2.437 122.031 119.600 -0.010 0.000 2.314 84 M HA 0.389 4.869 4.480 0.000 0.000 0.342 84 M C -0.796 175.482 176.300 -0.037 0.000 1.171 84 M CA -0.414 54.874 55.300 -0.019 0.000 1.098 84 M CB 0.522 33.109 32.600 -0.022 0.000 1.559 84 M HN 0.395 nan 8.290 nan 0.000 0.459 85 L N 2.086 123.285 121.223 -0.040 0.000 2.313 85 L HA 0.135 4.475 4.340 0.000 0.000 0.282 85 L C 1.258 178.080 176.870 -0.080 0.000 1.092 85 L CA 0.073 54.876 54.840 -0.062 0.000 0.831 85 L CB 0.657 42.685 42.059 -0.051 0.000 1.159 85 L HN 0.839 nan 8.230 nan 0.000 0.442 86 E N 2.676 122.811 120.200 -0.107 0.000 2.060 86 E HA -0.036 4.314 4.350 0.000 0.000 0.189 86 E C 0.083 176.607 176.600 -0.127 0.000 0.974 86 E CA 0.730 57.068 56.400 -0.104 0.000 0.808 86 E CB 0.598 30.231 29.700 -0.112 0.000 0.768 86 E HN 0.415 nan 8.360 nan 0.000 0.453 87 K N -0.083 120.217 120.400 -0.166 0.000 2.557 87 K HA 0.378 4.698 4.320 0.000 0.000 0.261 87 K C -1.862 174.550 176.600 -0.313 0.000 0.932 87 K CA -0.314 55.799 56.287 -0.290 0.000 0.829 87 K CB 1.362 33.613 32.500 -0.416 0.000 1.358 87 K HN -0.013 nan 8.250 nan 0.000 0.430 88 I N 4.302 124.649 120.570 -0.371 0.000 2.359 88 I HA 0.354 4.524 4.170 0.000 0.000 0.294 88 I C -0.883 175.013 176.117 -0.367 0.000 0.987 88 I CA -0.793 60.384 61.300 -0.205 0.000 1.225 88 I CB 0.944 38.882 38.000 -0.104 0.000 1.366 88 I HN 0.541 nan 8.210 nan 0.000 0.466 89 Y N 6.655 127.033 120.300 0.131 0.000 2.447 89 Y HA 0.492 5.042 4.550 0.000 0.000 0.325 89 Y C 0.028 176.141 175.900 0.355 0.000 0.976 89 Y CA -0.543 57.681 58.100 0.206 0.000 1.280 89 Y CB 0.894 39.474 38.460 0.199 0.000 1.104 89 Y HN 0.334 nan 8.280 nan 0.000 0.486 90 I N 3.281 124.055 120.570 0.340 0.000 2.396 90 I HA 0.115 4.285 4.170 0.000 0.000 0.292 90 I C 0.505 176.758 176.117 0.226 0.000 0.999 90 I CA -0.826 60.615 61.300 0.235 0.000 1.310 90 I CB 0.691 38.760 38.000 0.115 0.000 1.404 90 I HN 0.562 nan 8.210 nan 0.000 0.496 91 H N 8.783 127.741 119.070 -0.186 0.000 3.107 91 H HA 0.027 4.583 4.556 0.000 0.000 0.301 91 H C -1.547 173.711 175.328 -0.116 0.000 0.981 91 H CA -1.351 54.353 56.048 -0.573 0.000 1.443 91 H CB 1.160 30.399 29.762 -0.872 0.000 1.479 91 H HN 0.382 nan 8.280 nan 0.000 0.564 92 P HA -0.146 nan 4.420 nan 0.000 0.219 92 P C 0.440 177.879 177.300 0.231 0.000 1.146 92 P CA 1.295 64.509 63.100 0.190 0.000 0.808 92 P CB 0.295 32.080 31.700 0.143 0.000 0.779 93 R N -1.387 119.315 120.500 0.337 0.000 2.586 93 R HA 0.123 4.463 4.340 0.000 0.000 0.306 93 R C 0.207 176.520 176.300 0.021 0.000 1.079 93 R CA -0.703 55.468 56.100 0.117 0.000 1.083 93 R CB -0.496 29.839 30.300 0.058 0.000 1.306 93 R HN 0.142 nan 8.270 nan 0.000 0.567 94 Y N 2.028 122.322 120.300 -0.009 0.000 2.677 94 Y HA -0.015 4.535 4.550 0.000 0.000 0.335 94 Y C 0.087 175.983 175.900 -0.006 0.000 1.162 94 Y CA -0.855 57.237 58.100 -0.014 0.000 1.483 94 Y CB 0.038 38.562 38.460 0.106 0.000 1.209 94 Y HN -0.082 nan 8.280 nan 0.000 0.528 95 N N 8.512 127.034 118.700 -0.297 0.000 3.188 95 N HA 0.006 4.746 4.740 0.000 0.000 0.279 95 N C -0.249 174.881 175.510 -0.633 0.000 1.213 95 N CA -0.471 52.290 53.050 -0.483 0.000 1.138 95 N CB -0.348 37.958 38.487 -0.302 0.000 1.417 95 N HN 0.766 nan 8.380 nan 0.000 0.526 96 W N 2.996 123.756 121.300 -0.900 0.000 2.264 96 W HA 0.169 4.829 4.660 0.000 0.000 0.445 96 W C 0.868 177.173 176.519 -0.357 0.000 0.720 96 W CA -0.607 56.313 57.345 -0.708 0.000 2.352 96 W CB -0.679 28.368 29.460 -0.689 0.000 0.851 96 W HN 0.437 nan 8.180 nan 0.000 0.582 97 E N 2.094 122.091 120.200 -0.338 0.000 2.019 97 E HA -0.315 4.035 4.350 0.000 0.000 0.208 97 E C 1.135 177.549 176.600 -0.309 0.000 1.030 97 E CA 2.205 58.441 56.400 -0.274 0.000 0.856 97 E CB -0.611 28.940 29.700 -0.247 0.000 0.781 97 E HN 0.483 nan 8.360 nan 0.000 0.471 98 N N -0.778 117.732 118.700 -0.317 0.000 2.354 98 N HA -0.078 4.662 4.740 0.000 0.000 0.179 98 N C 0.236 175.499 175.510 -0.412 0.000 1.021 98 N CA 0.430 53.253 53.050 -0.379 0.000 0.887 98 N CB 0.290 38.625 38.487 -0.254 0.000 0.974 98 N HN 0.113 nan 8.380 nan 0.000 0.437 99 L N 0.615 121.682 121.223 -0.261 0.000 4.140 99 L HA -0.192 4.148 4.340 0.000 0.000 0.406 99 L C -0.471 176.439 176.870 0.066 0.000 1.175 99 L CA 0.458 55.260 54.840 -0.065 0.000 0.939 99 L CB -2.014 39.973 42.059 -0.121 0.000 2.105 99 L HN 0.179 nan 8.230 nan 0.000 0.803 100 D N 0.782 121.165 120.400 -0.027 0.000 2.443 100 D HA 0.310 4.950 4.640 0.000 0.000 0.239 100 D C 0.935 177.261 176.300 0.044 0.000 1.136 100 D CA 0.521 54.529 54.000 0.013 0.000 0.879 100 D CB 0.387 41.150 40.800 -0.062 0.000 1.195 100 D HN 0.239 nan 8.370 nan 0.000 0.443 101 R N 1.468 121.972 120.500 0.007 0.000 3.336 101 R HA -0.206 4.134 4.340 0.000 0.000 0.260 101 R C -0.872 175.437 176.300 0.014 0.000 1.032 101 R CA 0.510 56.532 56.100 -0.129 0.000 0.693 101 R CB -1.489 28.506 30.300 -0.508 0.000 1.134 101 R HN 0.463 nan 8.270 nan 0.000 0.433 102 D N 1.380 121.863 120.400 0.139 0.000 2.508 102 D HA 0.324 4.964 4.640 0.000 0.000 0.224 102 D C -0.190 176.141 176.300 0.053 0.000 1.171 102 D CA 0.187 54.268 54.000 0.136 0.000 1.006 102 D CB 0.155 41.133 40.800 0.298 0.000 1.073 102 D HN 0.383 nan 8.370 nan 0.000 0.513 103 I N 1.086 121.627 120.570 -0.048 0.000 2.787 103 I HA 0.634 4.804 4.170 0.000 0.000 0.294 103 I C -1.957 174.193 176.117 0.055 0.000 1.365 103 I CA -0.552 60.781 61.300 0.054 0.000 1.029 103 I CB 1.680 39.766 38.000 0.143 0.000 1.313 103 I HN 0.281 nan 8.210 nan 0.000 0.431 104 A N 7.182 130.133 122.820 0.218 0.000 2.572 104 A HA 0.830 5.150 4.320 0.000 0.000 0.295 104 A C -2.104 175.746 177.584 0.442 0.000 1.072 104 A CA -0.537 51.705 52.037 0.341 0.000 0.691 104 A CB 1.854 20.944 19.000 0.151 0.000 1.291 104 A HN 0.652 nan 8.150 nan 0.000 0.404 105 L N 1.142 122.690 121.223 0.542 0.000 2.342 105 L HA 0.722 5.062 4.340 0.000 0.000 0.271 105 L C -0.603 176.568 176.870 0.501 0.000 1.008 105 L CA -0.441 54.696 54.840 0.495 0.000 0.818 105 L CB 2.051 44.342 42.059 0.388 0.000 1.296 105 L HN 0.787 nan 8.230 nan 0.000 0.427 106 M N 3.354 123.210 119.600 0.426 0.000 2.204 106 M HA 0.376 4.856 4.480 0.000 0.000 0.293 106 M C -0.868 175.409 176.300 -0.038 0.000 0.994 106 M CA -0.448 54.974 55.300 0.203 0.000 0.925 106 M CB 2.263 34.931 32.600 0.113 0.000 1.577 106 M HN 0.321 nan 8.290 nan 0.000 0.439 107 K N 3.918 124.134 120.400 -0.307 0.000 2.201 107 K HA 0.591 4.911 4.320 0.000 0.000 0.278 107 K C -1.185 175.166 176.600 -0.415 0.000 1.027 107 K CA -0.418 55.351 56.287 -0.864 0.000 0.909 107 K CB 0.896 32.828 32.500 -0.947 0.000 1.062 107 K HN 0.713 nan 8.250 nan 0.000 0.465 108 L N 4.909 125.901 121.223 -0.386 0.000 2.350 108 L HA 0.200 4.540 4.340 0.000 0.000 0.275 108 L C 1.392 178.158 176.870 -0.173 0.000 1.099 108 L CA -0.424 54.299 54.840 -0.194 0.000 0.808 108 L CB 1.037 43.022 42.059 -0.123 0.000 1.149 108 L HN 0.719 nan 8.230 nan 0.000 0.442 109 K N 0.983 121.318 120.400 -0.107 0.000 2.103 109 K HA -0.057 4.263 4.320 0.000 0.000 0.207 109 K C 0.135 176.696 176.600 -0.065 0.000 1.048 109 K CA 1.260 57.500 56.287 -0.079 0.000 0.930 109 K CB 0.109 32.577 32.500 -0.052 0.000 0.716 109 K HN 0.390 nan 8.250 nan 0.000 0.444 110 K N 0.117 120.483 120.400 -0.057 0.000 2.435 110 K HA 0.325 4.645 4.320 0.000 0.000 0.251 110 K C -2.775 173.800 176.600 -0.041 0.000 0.954 110 K CA -2.296 53.965 56.287 -0.042 0.000 0.820 110 K CB 1.709 34.193 32.500 -0.026 0.000 1.292 110 K HN -0.149 nan 8.250 nan 0.000 0.436 111 P HA 0.049 nan 4.420 nan 0.000 0.276 111 P C 0.142 177.428 177.300 -0.023 0.000 1.235 111 P CA -0.448 62.630 63.100 -0.037 0.000 0.772 111 P CB 0.655 32.320 31.700 -0.059 0.000 0.871 112 V N 0.945 120.874 119.914 0.025 0.000 2.775 112 V HA 0.566 4.686 4.120 0.000 0.000 0.299 112 V C 0.259 176.373 176.094 0.034 0.000 1.062 112 V CA -0.811 61.533 62.300 0.074 0.000 1.063 112 V CB 0.233 32.156 31.823 0.167 0.000 0.994 112 V HN 0.669 nan 8.190 nan 0.000 0.483 113 A N 4.968 127.825 122.820 0.062 0.000 2.309 113 A HA 0.686 5.006 4.320 0.000 0.000 0.290 113 A C -0.223 177.503 177.584 0.237 0.000 1.206 113 A CA -0.471 51.588 52.037 0.036 0.000 0.850 113 A CB -0.253 18.770 19.000 0.037 0.000 1.118 113 A HN 0.691 nan 8.150 nan 0.000 0.523 114 F N 1.778 121.760 119.950 0.054 0.000 2.450 114 F HA 0.498 5.026 4.527 0.000 0.000 0.339 114 F C 1.326 177.169 175.800 0.071 0.000 1.146 114 F CA -0.061 57.988 58.000 0.080 0.000 1.267 114 F CB 0.900 39.970 39.000 0.116 0.000 1.178 114 F HN 0.793 nan 8.300 nan 0.000 0.585 115 S N -0.329 115.522 115.700 0.252 0.000 2.755 115 S HA 0.307 4.777 4.470 0.000 0.000 0.286 115 S C 0.047 174.600 174.600 -0.079 0.000 1.207 115 S CA -0.736 57.515 58.200 0.084 0.000 0.892 115 S CB 1.231 64.496 63.200 0.108 0.000 1.240 115 S HN 0.332 nan 8.310 nan 0.000 0.525 116 D N 0.038 120.236 120.400 -0.336 0.000 2.264 116 D HA 0.064 4.704 4.640 0.000 0.000 0.208 116 D C 0.878 176.792 176.300 -0.643 0.000 0.966 116 D CA 1.448 55.105 54.000 -0.572 0.000 0.864 116 D CB -0.268 40.023 40.800 -0.849 0.000 0.933 116 D HN 0.589 nan 8.370 nan 0.000 0.499 117 Y N -0.466 119.809 120.300 -0.041 0.000 2.458 117 Y HA 0.345 4.895 4.550 0.000 0.000 0.254 117 Y C 0.885 176.752 175.900 -0.054 0.000 1.120 117 Y CA -0.214 57.847 58.100 -0.065 0.000 1.282 117 Y CB 0.669 39.106 38.460 -0.038 0.000 1.109 117 Y HN -0.197 nan 8.280 nan 0.000 0.526 118 I N 0.484 121.108 120.570 0.089 0.000 2.418 118 I HA 0.405 4.575 4.170 0.000 0.000 0.287 118 I C -1.242 174.877 176.117 0.003 0.000 1.008 118 I CA -0.563 60.785 61.300 0.080 0.000 1.104 118 I CB 1.630 39.733 38.000 0.170 0.000 1.264 118 I HN 0.053 nan 8.210 nan 0.000 0.438 119 H N 6.918 125.851 119.070 -0.229 0.000 3.153 119 H HA 0.280 4.836 4.556 0.000 0.000 0.323 119 H C -2.924 172.315 175.328 -0.148 0.000 1.096 119 H CA -0.741 55.040 56.048 -0.445 0.000 1.385 119 H CB 2.694 32.296 29.762 -0.267 0.000 2.027 119 H HN 0.240 nan 8.280 nan 0.000 0.499 120 P HA 0.060 nan 4.420 nan 0.000 0.271 120 P C -0.389 176.957 177.300 0.075 0.000 1.218 120 P CA -0.154 62.872 63.100 -0.123 0.000 0.780 120 P CB 1.648 33.214 31.700 -0.223 0.000 0.901 121 V N 3.601 123.506 119.914 -0.016 0.000 2.863 121 V HA 0.214 4.334 4.120 0.000 0.000 0.307 121 V C 0.025 175.948 176.094 -0.285 0.000 1.061 121 V CA -0.393 61.630 62.300 -0.462 0.000 1.024 121 V CB 1.200 32.446 31.823 -0.963 0.000 1.049 121 V HN 0.699 nan 8.190 nan 0.000 0.471 122 C N 5.212 124.275 119.300 -0.394 0.000 2.459 122 C HA 0.498 4.958 4.460 0.000 0.000 0.374 122 C C 0.152 175.081 174.990 -0.100 0.000 1.241 122 C CA -0.807 58.019 59.018 -0.319 0.000 2.352 122 C CB 0.139 27.422 27.740 -0.761 0.000 2.490 122 C HN 0.725 nan 8.230 nan 0.000 0.583 123 L N 4.466 125.738 121.223 0.081 0.000 2.309 123 L HA 0.418 4.758 4.340 0.000 0.000 0.282 123 L C -1.875 175.227 176.870 0.386 0.000 1.036 123 L CA -1.427 53.539 54.840 0.210 0.000 0.806 123 L CB 1.545 43.698 42.059 0.158 0.000 1.220 123 L HN 0.464 nan 8.230 nan 0.000 0.429 124 P HA 0.066 nan 4.420 nan 0.000 0.271 124 P C -1.431 176.005 177.300 0.227 0.000 1.216 124 P CA -0.309 62.908 63.100 0.194 0.000 0.776 124 P CB 0.938 32.668 31.700 0.051 0.000 0.881 125 D N 1.064 121.485 120.400 0.035 0.000 2.539 125 D HA 0.226 4.866 4.640 0.000 0.000 0.276 125 D C 1.503 177.617 176.300 -0.309 0.000 1.206 125 D CA -0.793 53.272 54.000 0.107 0.000 1.081 125 D CB 0.579 41.424 40.800 0.075 0.000 1.142 125 D HN 0.204 nan 8.370 nan 0.000 0.595 126 R N -0.728 119.651 120.500 -0.202 0.000 2.083 126 R HA -0.194 4.146 4.340 0.000 0.000 0.237 126 R C 1.568 177.594 176.300 -0.456 0.000 1.137 126 R CA 1.575 57.376 56.100 -0.498 0.000 0.951 126 R CB -0.117 30.168 30.300 -0.024 0.000 0.851 126 R HN 0.463 nan 8.270 nan 0.000 0.434 127 E N -0.030 120.011 120.200 -0.265 0.000 2.072 127 E HA -0.040 4.311 4.350 0.000 0.000 0.191 127 E C 0.084 176.515 176.600 -0.282 0.000 0.985 127 E CA 1.013 57.279 56.400 -0.223 0.000 0.801 127 E CB -0.141 29.473 29.700 -0.142 0.000 0.750 127 E HN 0.194 nan 8.360 nan 0.000 0.452 128 T N 1.626 115.969 114.554 -0.352 0.000 2.793 128 T HA 0.105 4.455 4.350 0.000 0.000 0.289 128 T C 0.452 174.908 174.700 -0.405 0.000 0.956 128 T CA 0.248 62.081 62.100 -0.444 0.000 1.177 128 T CB 0.376 68.806 68.868 -0.730 0.000 0.897 128 T HN 0.086 nan 8.240 nan 0.000 0.533 129 L N 2.244 123.407 121.223 -0.100 0.000 2.099 129 L HA -0.140 4.200 4.340 0.000 0.000 0.484 129 L C 0.820 177.643 176.870 -0.078 0.000 0.718 129 L CA 0.934 55.776 54.840 0.002 0.000 3.119 129 L CB -1.182 40.828 42.059 -0.081 0.000 0.745 129 L HN 0.626 nan 8.230 nan 0.000 0.741 130 L N 2.092 123.177 121.223 -0.231 0.000 2.376 130 L HA 0.149 4.489 4.340 0.000 0.000 0.250 130 L C 0.271 176.925 176.870 -0.361 0.000 1.335 130 L CA 0.591 55.229 54.840 -0.336 0.000 1.214 130 L CB -0.391 41.436 42.059 -0.386 0.000 1.395 130 L HN 0.299 nan 8.230 nan 0.000 0.424 131 Q N 1.295 120.818 119.800 -0.462 0.000 2.359 131 Q HA 0.562 4.902 4.340 0.000 0.000 0.274 131 Q C -0.349 175.391 176.000 -0.433 0.000 1.074 131 Q CA -0.874 54.589 55.803 -0.567 0.000 0.810 131 Q CB 2.696 30.837 28.738 -0.994 0.000 1.342 131 Q HN 0.520 nan 8.270 nan 0.000 0.427 132 A N 0.724 123.376 122.820 -0.281 0.000 2.565 132 A HA 0.396 4.716 4.320 0.000 0.000 0.237 132 A C 1.241 178.778 177.584 -0.078 0.000 1.053 132 A CA 1.334 53.276 52.037 -0.159 0.000 0.755 132 A CB -0.605 18.317 19.000 -0.130 0.000 0.980 132 A HN 1.101 nan 8.150 nan 0.000 0.506 133 G N 0.494 109.296 108.800 0.004 0.000 2.299 133 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 133 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 133 G C 0.136 175.161 174.900 0.209 0.000 1.027 133 G CA 0.387 45.543 45.100 0.095 0.000 0.619 133 G HN 0.825 nan 8.290 nan 0.000 0.513 134 Y N 2.335 122.602 120.300 -0.055 0.000 2.442 134 Y HA 0.494 5.044 4.550 0.000 0.000 0.330 134 Y C 1.214 177.099 175.900 -0.025 0.000 1.129 134 Y CA -0.552 57.519 58.100 -0.049 0.000 1.365 134 Y CB 0.579 38.996 38.460 -0.071 0.000 1.233 134 Y HN 0.140 nan 8.280 nan 0.000 0.529 135 K N 2.203 122.647 120.400 0.073 0.000 2.172 135 K HA 0.587 4.907 4.320 0.000 0.000 0.276 135 K C 0.447 177.045 176.600 -0.005 0.000 1.013 135 K CA -0.444 55.862 56.287 0.032 0.000 0.913 135 K CB 1.341 33.838 32.500 -0.006 0.000 1.055 135 K HN 0.863 nan 8.250 nan 0.000 0.461 136 G N 1.367 110.115 108.800 -0.087 0.000 3.075 136 G HA2 0.544 4.504 3.960 0.000 0.000 0.253 136 G HA3 0.544 4.504 3.960 0.000 0.000 0.253 136 G C -1.242 173.307 174.900 -0.586 0.000 1.353 136 G CA -0.582 44.191 45.100 -0.544 0.000 1.051 136 G HN 0.534 nan 8.290 nan 0.000 0.553 137 R N -0.969 119.094 120.500 -0.728 0.000 2.574 137 R HA 0.579 4.919 4.340 0.000 0.000 0.288 137 R C -1.840 174.266 176.300 -0.324 0.000 1.004 137 R CA -0.423 55.481 56.100 -0.326 0.000 0.895 137 R CB 2.178 32.459 30.300 -0.031 0.000 1.191 137 R HN 0.360 nan 8.270 nan 0.000 0.444 138 V N 3.042 122.876 119.914 -0.133 0.000 2.604 138 V HA 0.575 4.695 4.120 0.000 0.000 0.305 138 V C -0.212 175.893 176.094 0.019 0.000 1.043 138 V CA -0.644 61.674 62.300 0.029 0.000 0.888 138 V CB 1.905 33.850 31.823 0.204 0.000 0.995 138 V HN 0.987 nan 8.190 nan 0.000 0.429 139 T N 0.340 114.903 114.554 0.016 0.000 2.906 139 T HA 0.972 5.322 4.350 0.000 0.000 0.295 139 T C -0.182 174.454 174.700 -0.107 0.000 1.075 139 T CA -0.377 61.668 62.100 -0.093 0.000 1.005 139 T CB 2.174 70.942 68.868 -0.168 0.000 1.136 139 T HN 1.509 nan 8.240 nan 0.000 0.498 140 G N -0.368 108.278 108.800 -0.256 0.000 2.325 140 G HA2 0.386 4.346 3.960 0.000 0.000 0.297 140 G HA3 0.386 4.346 3.960 0.000 0.000 0.297 140 G C -1.224 173.545 174.900 -0.218 0.000 1.448 140 G CA -0.889 44.096 45.100 -0.192 0.000 0.838 140 G HN 0.696 nan 8.290 nan 0.000 0.579 141 W N 1.249 122.582 121.300 0.056 0.000 3.067 141 W HA 0.385 5.045 4.660 0.000 0.000 0.417 141 W C 1.079 177.633 176.519 0.059 0.000 1.029 141 W CA -0.180 57.190 57.345 0.042 0.000 1.992 141 W CB 0.932 30.417 29.460 0.041 0.000 1.122 141 W HN 0.824 nan 8.180 nan 0.000 0.681 142 G N 1.412 110.358 108.800 0.244 0.000 2.611 142 G HA2 -0.015 3.945 3.960 0.000 0.000 0.273 142 G HA3 -0.015 3.945 3.960 0.000 0.000 0.273 142 G C 0.348 175.339 174.900 0.152 0.000 1.305 142 G CA -0.515 44.700 45.100 0.192 0.000 1.010 142 G HN -0.075 nan 8.290 nan 0.000 0.509 143 N N -0.405 118.381 118.700 0.143 0.000 2.412 143 N HA -0.023 4.717 4.740 0.000 0.000 0.254 143 N C 1.331 176.895 175.510 0.090 0.000 1.232 143 N CA -0.010 53.112 53.050 0.119 0.000 0.880 143 N CB 1.206 39.775 38.487 0.137 0.000 1.076 143 N HN 0.323 nan 8.380 nan 0.000 0.458 144 L N 0.779 122.042 121.223 0.068 0.000 2.554 144 L HA 0.076 4.416 4.340 0.000 0.000 0.226 144 L C 0.607 177.493 176.870 0.027 0.000 1.137 144 L CA 0.898 55.766 54.840 0.046 0.000 0.863 144 L CB -0.061 42.021 42.059 0.038 0.000 0.985 144 L HN 0.383 nan 8.230 nan 0.000 0.451 145 K N -1.083 119.329 120.400 0.019 0.000 2.568 145 K HA 0.082 4.402 4.320 0.000 0.000 0.273 145 K C 0.315 176.881 176.600 -0.057 0.000 0.951 145 K CA -0.456 55.816 56.287 -0.024 0.000 0.854 145 K CB 2.447 34.922 32.500 -0.043 0.000 1.424 145 K HN -0.212 nan 8.250 nan 0.000 0.427 146 E N 1.321 121.440 120.200 -0.136 0.000 2.058 146 E HA -0.237 4.113 4.350 0.000 0.000 0.194 146 E C 0.426 176.648 176.600 -0.629 0.000 0.997 146 E CA 2.700 58.926 56.400 -0.290 0.000 0.801 146 E CB -0.052 29.432 29.700 -0.360 0.000 0.746 146 E HN 0.872 nan 8.360 nan 0.000 0.450 147 T N -0.570 113.681 114.554 -0.507 0.000 12.544 147 T HA -0.379 3.971 4.350 0.000 0.000 0.384 147 T C 0.923 175.286 174.700 -0.561 0.000 1.479 147 T CA 2.730 64.577 62.100 -0.422 0.000 2.168 147 T CB -2.525 66.260 68.868 -0.140 0.000 2.571 147 T HN 0.971 nan 8.240 nan 0.000 0.480 148 W N 1.172 122.486 121.300 0.024 0.000 6.349 148 W HA -0.288 4.372 4.660 0.000 0.000 0.388 148 W C 0.481 177.010 176.519 0.017 0.000 1.429 148 W CA 0.374 57.732 57.345 0.021 0.000 1.047 148 W CB -2.854 26.619 29.460 0.023 0.000 2.567 148 W HN 0.871 nan 8.180 nan 0.000 1.594 149 K N 0.484 120.895 120.400 0.018 0.000 2.597 149 K HA -0.159 4.161 4.320 0.000 0.000 0.197 149 K C 2.034 178.654 176.600 0.035 0.000 1.048 149 K CA 1.749 58.051 56.287 0.025 0.000 0.925 149 K CB -0.886 31.630 32.500 0.027 0.000 0.768 149 K HN 0.701 nan 8.250 nan 0.000 0.510 150 G N 0.911 109.732 108.800 0.036 0.000 5.206 150 G HA2 -0.379 3.581 3.960 0.000 0.000 0.328 150 G HA3 -0.379 3.581 3.960 0.000 0.000 0.328 150 G C -0.141 174.799 174.900 0.065 0.000 1.382 150 G CA 0.571 45.701 45.100 0.050 0.000 0.994 150 G HN 0.442 nan 8.290 nan 0.000 0.800 151 Q N 1.958 121.799 119.800 0.069 0.000 2.309 151 Q HA 0.573 4.914 4.340 0.000 0.000 0.264 151 Q C -2.417 173.632 176.000 0.082 0.000 1.008 151 Q CA -1.825 54.030 55.803 0.087 0.000 0.853 151 Q CB 2.839 31.631 28.738 0.090 0.000 1.314 151 Q HN 0.484 nan 8.270 nan 0.000 0.448 152 P HA 0.014 nan 4.420 nan 0.000 0.276 152 P C -0.029 177.330 177.300 0.099 0.000 1.252 152 P CA -0.243 62.909 63.100 0.087 0.000 0.802 152 P CB 1.355 33.106 31.700 0.085 0.000 1.035 153 S N 0.032 115.772 115.700 0.067 0.000 2.458 153 S HA 0.119 4.589 4.470 0.000 0.000 0.223 153 S C 0.776 175.412 174.600 0.061 0.000 1.019 153 S CA 0.249 58.485 58.200 0.060 0.000 0.937 153 S CB -0.170 63.054 63.200 0.040 0.000 0.788 153 S HN 0.296 nan 8.310 nan 0.000 0.511 154 V N 1.480 121.410 119.914 0.027 0.000 3.040 154 V HA 0.483 4.603 4.120 0.000 0.000 0.312 154 V C -0.545 175.479 176.094 -0.117 0.000 1.115 154 V CA -1.241 60.998 62.300 -0.102 0.000 0.998 154 V CB 1.931 33.595 31.823 -0.264 0.000 1.042 154 V HN 0.473 nan 8.190 nan 0.000 0.433 155 L N 3.706 124.745 121.223 -0.305 0.000 2.578 155 L HA 0.105 4.445 4.340 0.000 0.000 0.279 155 L C 0.136 176.771 176.870 -0.390 0.000 1.227 155 L CA 1.009 55.436 54.840 -0.688 0.000 0.900 155 L CB 0.141 41.732 42.059 -0.780 0.000 1.144 155 L HN 0.623 nan 8.230 nan 0.000 0.496 156 Q N 3.952 123.547 119.800 -0.341 0.000 2.226 156 Q HA 0.564 4.904 4.340 0.000 0.000 0.256 156 Q C -1.001 174.904 176.000 -0.158 0.000 0.962 156 Q CA -0.504 55.196 55.803 -0.172 0.000 0.887 156 Q CB 2.264 30.950 28.738 -0.087 0.000 1.282 156 Q HN 0.579 nan 8.270 nan 0.000 0.449 157 V N 1.591 121.452 119.914 -0.089 0.000 2.760 157 V HA 0.719 4.839 4.120 0.000 0.000 0.309 157 V C -1.483 174.604 176.094 -0.012 0.000 1.077 157 V CA -0.667 61.594 62.300 -0.064 0.000 0.910 157 V CB 2.231 34.011 31.823 -0.073 0.000 1.008 157 V HN 0.530 nan 8.190 nan 0.000 0.424 158 V N 6.338 126.257 119.914 0.008 0.000 2.808 158 V HA 0.652 4.772 4.120 0.000 0.000 0.308 158 V C -1.136 174.983 176.094 0.042 0.000 1.099 158 V CA -0.706 61.624 62.300 0.050 0.000 0.920 158 V CB 2.649 34.523 31.823 0.085 0.000 1.014 158 V HN 0.973 nan 8.190 nan 0.000 0.425 159 N N 6.300 125.045 118.700 0.076 0.000 2.422 159 N HA 0.625 5.365 4.740 0.000 0.000 0.266 159 N C -1.138 174.406 175.510 0.057 0.000 1.007 159 N CA -0.108 52.969 53.050 0.046 0.000 0.941 159 N CB 1.659 40.193 38.487 0.077 0.000 1.115 159 N HN 0.570 nan 8.380 nan 0.000 0.492 160 L N 3.319 124.521 121.223 -0.036 0.000 2.385 160 L HA 0.541 4.881 4.340 0.000 0.000 0.273 160 L C -2.316 174.506 176.870 -0.080 0.000 0.990 160 L CA -1.931 52.837 54.840 -0.119 0.000 0.821 160 L CB 2.926 45.020 42.059 0.059 0.000 1.279 160 L HN 0.234 nan 8.230 nan 0.000 0.412 161 P HA 0.246 nan 4.420 nan 0.000 0.279 161 P C -0.487 176.793 177.300 -0.034 0.000 1.239 161 P CA -0.264 62.772 63.100 -0.108 0.000 0.789 161 P CB 1.267 32.852 31.700 -0.191 0.000 0.933 162 I N 1.897 122.475 120.570 0.015 0.000 2.634 162 I HA 0.120 4.290 4.170 0.000 0.000 0.284 162 I C 0.546 176.596 176.117 -0.112 0.000 1.124 162 I CA -0.412 60.852 61.300 -0.060 0.000 1.417 162 I CB 0.693 38.616 38.000 -0.129 0.000 1.396 162 I HN 0.050 nan 8.210 nan 0.000 0.571 163 V N 5.229 125.041 119.914 -0.169 0.000 2.547 163 V HA 0.179 4.299 4.120 0.000 0.000 0.299 163 V C 0.090 176.066 176.094 -0.196 0.000 1.040 163 V CA -0.939 61.217 62.300 -0.240 0.000 0.913 163 V CB 1.644 33.172 31.823 -0.491 0.000 0.992 163 V HN 0.726 nan 8.190 nan 0.000 0.449 164 E N 4.903 125.005 120.200 -0.162 0.000 2.442 164 E HA 0.024 4.375 4.350 0.000 0.000 0.262 164 E C 0.816 177.359 176.600 -0.095 0.000 1.004 164 E CA -0.156 56.175 56.400 -0.114 0.000 0.928 164 E CB 0.618 30.265 29.700 -0.087 0.000 0.937 164 E HN 0.530 nan 8.360 nan 0.000 0.446 165 R N 2.113 122.585 120.500 -0.047 0.000 2.113 165 R HA -0.161 4.179 4.340 0.000 0.000 0.244 165 R C -0.579 175.731 176.300 0.017 0.000 1.142 165 R CA 2.048 58.150 56.100 0.003 0.000 0.953 165 R CB -1.457 28.862 30.300 0.031 0.000 0.860 165 R HN 0.536 nan 8.270 nan 0.000 0.438 166 P HA -0.090 nan 4.420 nan 0.000 0.217 166 P C 1.577 178.888 177.300 0.019 0.000 1.150 166 P CA 1.213 64.324 63.100 0.019 0.000 0.832 166 P CB -0.103 31.602 31.700 0.008 0.000 0.787 167 V N 0.042 119.939 119.914 -0.028 0.000 2.490 167 V HA -0.217 3.903 4.120 0.000 0.000 0.250 167 V C 2.846 178.915 176.094 -0.042 0.000 1.061 167 V CA 1.788 64.058 62.300 -0.050 0.000 1.064 167 V CB -1.491 30.244 31.823 -0.146 0.000 0.670 167 V HN 0.178 nan 8.190 nan 0.000 0.461 168 c N -0.456 118.113 118.600 -0.052 0.000 2.457 168 c HA -0.100 4.470 4.570 0.000 0.000 0.278 168 c C 2.750 177.021 174.090 0.302 0.000 1.309 168 c CA 1.064 57.443 56.329 0.084 0.000 1.735 168 c CB -0.771 41.768 42.510 0.049 0.000 1.992 168 c HN 0.602 nan 8.230 nan 0.000 0.493 169 K N 0.957 121.473 120.400 0.194 0.000 2.057 169 K HA -0.156 4.164 4.320 0.000 0.000 0.207 169 K C 1.155 177.846 176.600 0.153 0.000 1.049 169 K CA 1.756 58.146 56.287 0.173 0.000 0.931 169 K CB -0.162 32.405 32.500 0.112 0.000 0.714 169 K HN 0.371 nan 8.250 nan 0.000 0.440 170 D N -0.046 120.434 120.400 0.134 0.000 2.347 170 D HA -0.067 4.573 4.640 0.000 0.000 0.215 170 D C 1.652 178.047 176.300 0.158 0.000 0.976 170 D CA 0.889 54.962 54.000 0.122 0.000 0.884 170 D CB 0.258 41.115 40.800 0.095 0.000 0.915 170 D HN 0.311 nan 8.370 nan 0.000 0.526 171 S N -1.351 114.487 115.700 0.230 0.000 2.527 171 S HA 0.027 4.497 4.470 0.000 0.000 0.222 171 S C 0.998 175.739 174.600 0.235 0.000 0.985 171 S CA 0.091 58.457 58.200 0.276 0.000 0.921 171 S CB 0.322 63.801 63.200 0.465 0.000 0.772 171 S HN 0.106 nan 8.310 nan 0.000 0.529 172 T N -0.098 114.582 114.554 0.211 0.000 2.843 172 T HA 0.488 4.838 4.350 0.000 0.000 0.302 172 T C -0.209 174.552 174.700 0.102 0.000 1.232 172 T CA -0.858 61.341 62.100 0.165 0.000 1.009 172 T CB 1.599 70.590 68.868 0.204 0.000 1.254 172 T HN 0.124 nan 8.240 nan 0.000 0.504 173 R N 1.253 121.790 120.500 0.061 0.000 2.312 173 R HA 0.368 4.708 4.340 0.000 0.000 0.205 173 R C 0.449 176.739 176.300 -0.017 0.000 0.904 173 R CA 0.027 56.141 56.100 0.023 0.000 1.052 173 R CB 0.066 30.372 30.300 0.011 0.000 1.014 173 R HN 0.525 nan 8.270 nan 0.000 0.503 174 I N 1.959 122.507 120.570 -0.036 0.000 2.588 174 I HA 0.031 4.201 4.170 0.000 0.000 0.283 174 I C 0.808 176.869 176.117 -0.093 0.000 1.119 174 I CA -0.262 60.955 61.300 -0.137 0.000 1.419 174 I CB 0.549 38.361 38.000 -0.313 0.000 1.394 174 I HN -0.017 nan 8.210 nan 0.000 0.562 175 R N 6.133 126.564 120.500 -0.116 0.000 2.449 175 R HA 0.223 4.563 4.340 0.000 0.000 0.296 175 R C -0.772 175.511 176.300 -0.028 0.000 1.047 175 R CA -0.375 55.689 56.100 -0.060 0.000 1.018 175 R CB 0.416 30.673 30.300 -0.072 0.000 0.962 175 R HN 0.428 nan 8.270 nan 0.000 0.428 176 I N 4.279 124.879 120.570 0.050 0.000 2.359 176 I HA 0.175 4.345 4.170 0.000 0.000 0.294 176 I C 0.883 177.067 176.117 0.111 0.000 0.987 176 I CA -0.261 61.119 61.300 0.134 0.000 1.225 176 I CB 1.230 39.359 38.000 0.214 0.000 1.366 176 I HN 0.719 nan 8.210 nan 0.000 0.466 177 T N 0.280 114.914 114.554 0.132 0.000 2.949 177 T HA 0.375 4.725 4.350 0.000 0.000 0.287 177 T C 0.535 175.307 174.700 0.121 0.000 1.034 177 T CA -0.599 61.555 62.100 0.091 0.000 1.018 177 T CB 1.748 70.650 68.868 0.057 0.000 1.135 177 T HN 0.394 nan 8.240 nan 0.000 0.532 178 D N 0.289 120.731 120.400 0.069 0.000 2.348 178 D HA 0.011 4.651 4.640 0.000 0.000 0.216 178 D C 1.125 177.447 176.300 0.037 0.000 0.970 178 D CA 0.532 54.559 54.000 0.046 0.000 0.889 178 D CB -0.150 40.643 40.800 -0.010 0.000 0.912 178 D HN 0.442 nan 8.370 nan 0.000 0.524 179 N N 0.197 118.946 118.700 0.081 0.000 2.434 179 N HA 0.048 4.788 4.740 0.000 0.000 0.196 179 N C 0.213 175.888 175.510 0.275 0.000 1.183 179 N CA 0.277 53.403 53.050 0.127 0.000 0.849 179 N CB 0.165 38.693 38.487 0.069 0.000 0.992 179 N HN 0.388 nan 8.380 nan 0.000 0.460 180 M N -0.709 119.084 119.600 0.323 0.000 2.575 180 M HA 0.582 5.062 4.480 0.000 0.000 0.284 180 M C -1.248 175.316 176.300 0.440 0.000 1.253 180 M CA -1.200 54.317 55.300 0.362 0.000 0.861 180 M CB 2.475 35.301 32.600 0.376 0.000 1.733 180 M HN -0.117 nan 8.290 nan 0.000 0.462 181 F N -0.057 120.003 119.950 0.183 0.000 2.626 181 F HA 0.910 5.437 4.527 0.000 0.000 0.311 181 F C -1.124 174.565 175.800 -0.186 0.000 1.088 181 F CA -1.214 56.792 58.000 0.009 0.000 0.949 181 F CB 1.063 40.009 39.000 -0.090 0.000 1.322 181 F HN 1.042 nan 8.300 nan 0.000 0.461 182 c N 1.921 120.401 118.600 -0.200 0.000 2.667 182 c HA 1.027 5.597 4.570 0.000 0.000 0.323 182 c C -0.557 173.397 174.090 -0.227 0.000 1.214 182 c CA 0.009 55.979 56.329 -0.598 0.000 1.721 182 c CB 0.726 42.406 42.510 -1.385 0.000 2.275 182 c HN 1.566 nan 8.230 nan 0.000 0.491 183 A N 1.698 124.451 122.820 -0.112 0.000 2.515 183 A HA 0.746 5.066 4.320 0.000 0.000 0.298 183 A C -1.426 176.245 177.584 0.146 0.000 1.059 183 A CA -0.508 51.532 52.037 0.004 0.000 0.698 183 A CB 0.628 19.623 19.000 -0.009 0.000 1.289 183 A HN 0.917 nan 8.150 nan 0.000 0.404 184 Y N 0.980 121.399 120.300 0.198 0.000 2.357 184 Y HA 0.234 4.784 4.550 0.000 0.000 0.340 184 Y C 1.507 177.548 175.900 0.234 0.000 1.260 184 Y CA 0.396 58.601 58.100 0.175 0.000 1.425 184 Y CB 0.929 39.449 38.460 0.101 0.000 1.326 184 Y HN 0.726 nan 8.280 nan 0.000 0.580 185 K N 0.980 121.614 120.400 0.390 0.000 2.393 185 K HA 0.050 4.370 4.320 0.000 0.000 0.193 185 K C -0.107 176.608 176.600 0.191 0.000 1.026 185 K CA 0.020 56.498 56.287 0.318 0.000 1.064 185 K CB 0.050 32.700 32.500 0.249 0.000 0.833 185 K HN 0.563 nan 8.250 nan 0.000 0.521 186 K N 1.610 121.841 120.400 -0.282 0.000 2.675 186 K HA -0.272 4.048 4.320 0.000 0.000 0.459 186 K C -0.018 176.332 176.600 -0.416 0.000 2.260 186 K CA 1.225 57.219 56.287 -0.488 0.000 1.686 186 K CB -0.146 31.760 32.500 -0.990 0.000 0.853 186 K HN 0.379 nan 8.250 nan 0.000 0.379 187 R N -0.307 120.062 120.500 -0.218 0.000 2.962 187 R HA 0.833 5.173 4.340 0.000 0.000 0.256 187 R C -0.229 176.181 176.300 0.184 0.000 1.199 187 R CA -0.756 55.378 56.100 0.056 0.000 1.012 187 R CB 1.796 32.114 30.300 0.031 0.000 1.289 187 R HN 0.881 nan 8.270 nan 0.000 0.462 188 G N -0.003 108.909 108.800 0.186 0.000 2.321 188 G HA2 0.324 4.284 3.960 0.000 0.000 0.339 188 G HA3 0.324 4.284 3.960 0.000 0.000 0.339 188 G C -2.120 172.876 174.900 0.160 0.000 1.518 188 G CA -0.149 45.054 45.100 0.171 0.000 0.994 188 G HN 0.784 nan 8.290 nan 0.000 0.668 189 D N -1.187 119.293 120.400 0.134 0.000 2.807 189 D HA 0.691 5.331 4.640 0.000 0.000 0.279 189 D C 0.179 176.556 176.300 0.128 0.000 1.247 189 D CA 0.675 54.755 54.000 0.133 0.000 0.749 189 D CB 1.205 42.055 40.800 0.083 0.000 1.264 189 D HN 1.291 nan 8.370 nan 0.000 0.421 190 A N 0.035 122.937 122.820 0.136 0.000 2.246 190 A HA 0.803 5.123 4.320 0.000 0.000 0.291 190 A C 0.008 177.650 177.584 0.096 0.000 1.103 190 A CA -0.060 52.051 52.037 0.123 0.000 0.844 190 A CB 0.813 19.883 19.000 0.116 0.000 1.136 190 A HN 0.743 nan 8.150 nan 0.000 0.500 191 c N -1.415 117.253 118.600 0.113 0.000 3.276 191 c HA 0.483 5.053 4.570 0.000 0.000 0.370 191 c C -0.267 173.921 174.090 0.162 0.000 1.624 191 c CA -0.532 55.877 56.329 0.133 0.000 1.179 191 c CB 0.688 43.271 42.510 0.122 0.000 1.909 191 c HN 1.033 nan 8.230 nan 0.000 0.434 192 E N 0.207 120.524 120.200 0.196 0.000 2.652 192 E HA 0.329 4.679 4.350 0.000 0.000 0.255 192 E C 1.055 177.761 176.600 0.178 0.000 0.952 192 E CA 1.597 58.115 56.400 0.198 0.000 0.947 192 E CB -0.010 29.826 29.700 0.226 0.000 0.912 192 E HN 1.449 nan 8.360 nan 0.000 0.489 193 G N 4.527 113.432 108.800 0.176 0.000 2.213 193 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 193 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 193 G C 0.613 175.631 174.900 0.197 0.000 0.991 193 G CA 0.269 45.473 45.100 0.174 0.000 0.629 193 G HN 0.672 nan 8.290 nan 0.000 0.517 194 D N 0.900 121.411 120.400 0.185 0.000 2.333 194 D HA 0.181 4.821 4.640 0.000 0.000 0.208 194 D C 1.411 177.819 176.300 0.180 0.000 0.984 194 D CA 0.692 54.799 54.000 0.179 0.000 0.873 194 D CB 0.087 40.979 40.800 0.153 0.000 0.935 194 D HN 0.356 nan 8.370 nan 0.000 0.521 195 S N -0.519 115.291 115.700 0.183 0.000 2.561 195 S HA 0.254 4.724 4.470 0.000 0.000 0.294 195 S C 1.568 176.242 174.600 0.123 0.000 1.294 195 S CA 0.924 59.228 58.200 0.174 0.000 1.055 195 S CB 0.849 64.168 63.200 0.198 0.000 0.819 195 S HN 0.487 nan 8.310 nan 0.000 0.503 196 G N 2.204 111.081 108.800 0.128 0.000 2.253 196 G HA2 -0.202 3.758 3.960 0.000 0.000 0.251 196 G HA3 -0.202 3.758 3.960 0.000 0.000 0.251 196 G C 0.444 175.458 174.900 0.190 0.000 0.998 196 G CA -0.016 45.165 45.100 0.135 0.000 0.621 196 G HN 1.168 nan 8.290 nan 0.000 0.524 197 G N 1.384 110.306 108.800 0.204 0.000 2.544 197 G HA2 0.518 4.478 3.960 0.000 0.000 0.242 197 G HA3 0.518 4.478 3.960 0.000 0.000 0.242 197 G C -1.820 173.233 174.900 0.255 0.000 1.247 197 G CA 0.033 45.263 45.100 0.217 0.000 0.840 197 G HN 0.402 nan 8.290 nan 0.000 0.578 198 P HA 0.261 nan 4.420 nan 0.000 0.288 198 P C -1.278 176.189 177.300 0.278 0.000 1.267 198 P CA -0.561 62.697 63.100 0.264 0.000 0.815 198 P CB 1.427 33.259 31.700 0.221 0.000 0.989 199 F N 5.210 125.255 119.950 0.158 0.000 2.332 199 F HA 0.351 4.878 4.527 0.000 0.000 0.368 199 F C -0.383 175.481 175.800 0.105 0.000 1.110 199 F CA -0.632 57.412 58.000 0.074 0.000 1.087 199 F CB 0.529 39.476 39.000 -0.088 0.000 1.235 199 F HN 0.144 nan 8.300 nan 0.000 0.470 200 V N 4.369 124.231 119.914 -0.086 0.000 2.881 200 V HA 0.693 4.813 4.120 0.000 0.000 0.316 200 V C -0.570 175.571 176.094 0.077 0.000 1.070 200 V CA -0.928 61.422 62.300 0.084 0.000 0.976 200 V CB 2.021 33.946 31.823 0.170 0.000 1.038 200 V HN 0.785 nan 8.190 nan 0.000 0.446 201 M N 2.709 122.415 119.600 0.177 0.000 2.386 201 M HA 0.500 4.981 4.480 0.000 0.000 0.293 201 M C -0.841 175.386 176.300 -0.122 0.000 1.120 201 M CA -0.521 54.802 55.300 0.038 0.000 0.909 201 M CB 2.611 35.228 32.600 0.029 0.000 1.661 201 M HN 0.808 nan 8.290 nan 0.000 0.452 202 K N 1.569 121.639 120.400 -0.551 0.000 2.262 202 K HA 0.337 4.657 4.320 0.000 0.000 0.282 202 K C 0.313 176.659 176.600 -0.424 0.000 1.066 202 K CA -0.105 55.632 56.287 -0.916 0.000 0.901 202 K CB 1.388 32.964 32.500 -1.539 0.000 1.089 202 K HN 0.749 nan 8.250 nan 0.000 0.476 203 S N 3.782 119.348 115.700 -0.222 0.000 2.110 203 S HA -0.172 4.298 4.470 0.000 0.000 0.152 203 S C 0.798 175.306 174.600 -0.154 0.000 1.404 203 S CA 1.199 59.329 58.200 -0.118 0.000 2.390 203 S CB -0.390 62.837 63.200 0.045 0.000 0.276 203 S HN 1.038 nan 8.310 nan 0.000 0.349 204 N N 0.728 119.423 118.700 -0.008 0.000 2.048 204 N HA -0.369 4.371 4.740 0.000 0.000 0.229 204 N C -0.263 175.242 175.510 -0.007 0.000 1.384 204 N CA 1.110 54.166 53.050 0.010 0.000 0.812 204 N CB -1.451 37.066 38.487 0.051 0.000 1.303 204 N HN 0.599 nan 8.380 nan 0.000 0.639 205 N N -1.156 117.514 118.700 -0.050 0.000 2.713 205 N HA -0.178 4.562 4.740 0.000 0.000 0.251 205 N C -0.817 174.624 175.510 -0.115 0.000 1.117 205 N CA 1.386 54.376 53.050 -0.100 0.000 0.770 205 N CB -0.909 37.545 38.487 -0.055 0.000 1.137 205 N HN 0.623 nan 8.380 nan 0.000 0.566 206 R N -0.949 119.504 120.500 -0.080 0.000 2.536 206 R HA 0.391 4.731 4.340 0.000 0.000 0.279 206 R C -0.264 175.908 176.300 -0.213 0.000 1.001 206 R CA -0.552 55.486 56.100 -0.104 0.000 1.027 206 R CB 0.693 30.895 30.300 -0.165 0.000 1.096 206 R HN 0.069 nan 8.270 nan 0.000 0.502 207 W N 1.472 122.636 121.300 -0.225 0.000 2.365 207 W HA 0.281 4.941 4.660 0.000 0.000 0.316 207 W C -0.486 175.734 176.519 -0.498 0.000 1.164 207 W CA 0.008 57.193 57.345 -0.266 0.000 1.204 207 W CB 0.527 29.776 29.460 -0.351 0.000 1.213 207 W HN 0.390 nan 8.180 nan 0.000 0.539 208 Y N 1.193 121.473 120.300 -0.034 0.000 2.376 208 Y HA 0.202 4.752 4.550 0.000 0.000 0.340 208 Y C 0.172 176.052 175.900 -0.034 0.000 0.965 208 Y CA -1.398 56.663 58.100 -0.064 0.000 1.078 208 Y CB 1.817 40.252 38.460 -0.042 0.000 1.193 208 Y HN 0.310 nan 8.280 nan 0.000 0.452 209 Q N 3.900 123.753 119.800 0.088 0.000 2.369 209 Q HA 0.158 4.498 4.340 0.000 0.000 0.247 209 Q C 0.200 176.335 176.000 0.224 0.000 1.083 209 Q CA -0.285 55.594 55.803 0.126 0.000 0.905 209 Q CB 0.538 29.322 28.738 0.076 0.000 1.305 209 Q HN 0.769 nan 8.270 nan 0.000 0.465 210 M N 1.733 121.497 119.600 0.274 0.000 2.388 210 M HA 0.219 4.699 4.480 0.000 0.000 0.265 210 M C 0.803 177.297 176.300 0.323 0.000 1.088 210 M CA 0.565 55.987 55.300 0.202 0.000 1.134 210 M CB -0.123 32.523 32.600 0.077 0.000 1.384 210 M HN 0.541 nan 8.290 nan 0.000 0.447 211 G N 0.115 109.199 108.800 0.473 0.000 2.708 211 G HA2 0.719 4.680 3.960 0.000 0.000 0.289 211 G HA3 0.719 4.680 3.960 0.000 0.000 0.289 211 G C -1.516 173.615 174.900 0.385 0.000 1.416 211 G CA -0.654 44.716 45.100 0.451 0.000 0.829 211 G HN 0.131 nan 8.290 nan 0.000 0.480 212 I N 0.551 121.321 120.570 0.333 0.000 2.498 212 I HA 0.271 4.441 4.170 0.000 0.000 0.290 212 I C -0.034 176.260 176.117 0.296 0.000 1.032 212 I CA -1.082 60.404 61.300 0.311 0.000 1.073 212 I CB 2.347 40.493 38.000 0.242 0.000 1.251 212 I HN 0.137 nan 8.210 nan 0.000 0.426 213 V N 5.009 125.102 119.914 0.298 0.000 2.475 213 V HA -0.051 4.069 4.120 0.000 0.000 0.292 213 V C 0.943 177.083 176.094 0.077 0.000 1.003 213 V CA 0.837 63.179 62.300 0.071 0.000 1.120 213 V CB 0.779 32.686 31.823 0.140 0.000 0.937 213 V HN 0.989 nan 8.190 nan 0.000 0.476 214 S N 5.480 121.155 115.700 -0.042 0.000 2.979 214 S HA 0.301 4.771 4.470 0.000 0.000 0.243 214 S C 0.067 174.834 174.600 0.279 0.000 1.036 214 S CA 0.015 58.343 58.200 0.213 0.000 0.846 214 S CB 0.502 63.855 63.200 0.254 0.000 0.806 214 S HN 0.874 nan 8.310 nan 0.000 0.568 215 W N -0.177 121.089 121.300 -0.056 0.000 2.959 215 W HA 0.635 5.295 4.660 0.000 0.000 0.358 215 W C -0.486 176.044 176.519 0.018 0.000 1.228 215 W CA -0.516 56.795 57.345 -0.056 0.000 1.183 215 W CB 0.343 29.744 29.460 -0.097 0.000 1.467 215 W HN 0.491 nan 8.180 nan 0.000 0.578 216 G N 0.191 109.220 108.800 0.382 0.000 2.488 216 G HA2 0.492 4.452 3.960 0.000 0.000 0.301 216 G HA3 0.492 4.452 3.960 0.000 0.000 0.301 216 G C -2.052 173.070 174.900 0.369 0.000 1.339 216 G CA -0.813 44.440 45.100 0.254 0.000 0.803 216 G HN 0.532 nan 8.290 nan 0.000 0.482 220 c N 0.607 119.228 118.600 0.035 0.000 3.327 220 c HA 0.793 5.363 4.570 0.000 0.000 0.192 220 c C 0.137 174.226 174.090 -0.003 0.000 1.603 220 c CA -0.584 55.764 56.329 0.033 0.000 1.222 220 c CB -1.241 41.297 42.510 0.046 0.000 1.981 220 c HN 0.679 nan 8.230 nan 0.000 0.563 221 R N 0.078 120.546 120.500 -0.053 0.000 3.062 221 R HA 0.169 4.509 4.340 0.000 0.000 0.279 221 R C -2.098 174.145 176.300 -0.095 0.000 1.003 221 R CA -0.764 55.300 56.100 -0.060 0.000 0.872 221 R CB 0.555 30.830 30.300 -0.042 0.000 1.280 221 R HN 0.213 nan 8.270 nan 0.000 0.516 222 D N 0.547 120.905 120.400 -0.070 0.000 2.389 222 D HA 0.243 4.883 4.640 0.000 0.000 0.247 222 D C 1.294 177.534 176.300 -0.100 0.000 1.128 222 D CA 1.851 55.806 54.000 -0.076 0.000 0.884 222 D CB 1.319 42.101 40.800 -0.030 0.000 1.194 222 D HN 0.777 nan 8.370 nan 0.000 0.441 223 G N 1.828 110.532 108.800 -0.159 0.000 2.179 223 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 223 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 223 G C 0.440 175.186 174.900 -0.257 0.000 0.977 223 G CA 0.213 45.243 45.100 -0.116 0.000 0.641 223 G HN 0.420 nan 8.290 nan 0.000 0.533 224 K N -0.482 119.656 120.400 -0.437 0.000 2.166 224 K HA 0.770 5.090 4.320 0.000 0.000 0.245 224 K C -0.895 175.230 176.600 -0.792 0.000 0.967 224 K CA -0.587 55.495 56.287 -0.343 0.000 0.863 224 K CB 1.587 34.032 32.500 -0.091 0.000 1.107 224 K HN 0.232 nan 8.250 nan 0.000 0.436 225 Y N -1.596 118.719 120.300 0.026 0.000 2.534 225 Y HA 0.345 4.895 4.550 0.000 0.000 0.345 225 Y C 0.668 176.429 175.900 -0.233 0.000 1.031 225 Y CA -1.170 56.859 58.100 -0.118 0.000 1.022 225 Y CB 1.868 40.178 38.460 -0.250 0.000 1.292 225 Y HN 0.702 nan 8.280 nan 0.000 0.459 226 G N 1.440 110.191 108.800 -0.082 0.000 2.442 226 G HA2 0.385 4.345 3.960 0.000 0.000 0.249 226 G HA3 0.385 4.345 3.960 0.000 0.000 0.249 226 G C -1.315 173.198 174.900 -0.646 0.000 1.263 226 G CA -0.049 44.893 45.100 -0.264 0.000 0.846 226 G HN 0.349 nan 8.290 nan 0.000 0.555 227 F N 0.618 120.028 119.950 -0.901 0.000 2.443 227 F HA 0.530 5.057 4.527 0.000 0.000 0.335 227 F C -0.352 174.797 175.800 -1.086 0.000 1.104 227 F CA -0.351 57.039 58.000 -1.016 0.000 1.013 227 F CB 1.930 39.877 39.000 -1.754 0.000 1.136 227 F HN 0.339 nan 8.300 nan 0.000 0.470 228 Y N 0.039 119.959 120.300 -0.633 0.000 2.485 228 Y HA 0.412 4.962 4.550 0.000 0.000 0.345 228 Y C 0.199 175.864 175.900 -0.391 0.000 0.998 228 Y CA -1.426 56.303 58.100 -0.618 0.000 1.059 228 Y CB 1.586 39.326 38.460 -1.200 0.000 1.234 228 Y HN 0.373 nan 8.280 nan 0.000 0.461 229 T N 2.725 117.310 114.554 0.052 0.000 2.799 229 T HA -0.023 4.327 4.350 0.000 0.000 0.296 229 T C -0.203 174.671 174.700 0.290 0.000 0.947 229 T CA -0.157 62.057 62.100 0.190 0.000 1.141 229 T CB -0.321 68.673 68.868 0.211 0.000 0.891 229 T HN 0.452 nan 8.240 nan 0.000 0.533 230 H N 4.726 123.973 119.070 0.295 0.000 3.160 230 H HA 0.096 4.652 4.556 0.000 0.000 0.257 230 H C 1.057 176.574 175.328 0.314 0.000 1.140 230 H CA -0.334 55.968 56.048 0.424 0.000 1.492 230 H CB 0.117 30.095 29.762 0.360 0.000 1.529 230 H HN 0.391 nan 8.280 nan 0.000 0.490 231 V N 6.308 126.481 119.914 0.432 0.000 2.287 231 V HA -0.296 3.824 4.120 0.000 0.000 0.248 231 V C 2.220 178.548 176.094 0.389 0.000 1.053 231 V CA 1.904 64.426 62.300 0.370 0.000 1.027 231 V CB -0.886 31.121 31.823 0.307 0.000 0.646 231 V HN 0.611 nan 8.190 nan 0.000 0.447 232 F N 1.201 121.348 119.950 0.329 0.000 2.126 232 F HA -0.176 4.352 4.527 0.000 0.000 0.299 232 F C 2.608 178.542 175.800 0.223 0.000 1.096 232 F CA 1.643 59.797 58.000 0.256 0.000 1.255 232 F CB -0.315 38.821 39.000 0.227 0.000 0.997 232 F HN -0.031 nan 8.300 nan 0.000 0.479 233 R N -0.220 120.402 120.500 0.203 0.000 2.159 233 R HA -0.104 4.236 4.340 0.000 0.000 0.237 233 R C 1.561 177.845 176.300 -0.026 0.000 1.131 233 R CA 0.871 56.937 56.100 -0.056 0.000 0.982 233 R CB -0.642 29.571 30.300 -0.144 0.000 0.868 233 R HN 0.304 nan 8.270 nan 0.000 0.453 234 L N 0.165 121.444 121.223 0.094 0.000 2.728 234 L HA 0.148 4.488 4.340 0.000 0.000 0.238 234 L C 1.862 178.852 176.870 0.200 0.000 1.143 234 L CA 0.305 55.258 54.840 0.189 0.000 0.937 234 L CB -0.377 41.846 42.059 0.274 0.000 1.225 234 L HN 0.058 nan 8.230 nan 0.000 0.507 235 K N 0.894 121.309 120.400 0.025 0.000 2.211 235 K HA -0.211 4.109 4.320 0.000 0.000 0.204 235 K C 2.004 178.585 176.600 -0.032 0.000 1.047 235 K CA 1.218 57.500 56.287 -0.009 0.000 0.935 235 K CB 0.312 32.741 32.500 -0.119 0.000 0.728 235 K HN 0.152 nan 8.250 nan 0.000 0.452 236 K N -0.363 120.015 120.400 -0.037 0.000 2.025 236 K HA -0.197 4.123 4.320 0.000 0.000 0.207 236 K C 1.879 178.496 176.600 0.029 0.000 1.049 236 K CA 1.637 57.911 56.287 -0.021 0.000 0.933 236 K CB -0.285 32.209 32.500 -0.010 0.000 0.714 236 K HN 0.299 nan 8.250 nan 0.000 0.438 237 W N 1.519 122.794 121.300 -0.041 0.000 2.388 237 W HA -0.119 4.541 4.660 0.000 0.000 0.294 237 W C 1.392 177.857 176.519 -0.090 0.000 1.212 237 W CA 1.244 58.551 57.345 -0.062 0.000 1.271 237 W CB -0.161 29.273 29.460 -0.043 0.000 1.126 237 W HN 0.000 nan 8.180 nan 0.000 0.535 238 I N 0.701 121.174 120.570 -0.162 0.000 2.127 238 I HA -0.393 3.777 4.170 0.000 0.000 0.241 238 I C 2.555 178.377 176.117 -0.491 0.000 1.075 238 I CA 1.923 62.971 61.300 -0.420 0.000 1.334 238 I CB -0.834 37.112 38.000 -0.089 0.000 1.040 238 I HN 0.081 nan 8.210 nan 0.000 0.405 239 Q N 0.412 120.032 119.800 -0.299 0.000 2.124 239 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 239 Q C 2.214 178.018 176.000 -0.327 0.000 0.977 239 Q CA 1.451 57.086 55.803 -0.279 0.000 0.850 239 Q CB -0.162 28.479 28.738 -0.161 0.000 0.901 239 Q HN 0.412 nan 8.270 nan 0.000 0.429 240 K N 0.739 120.942 120.400 -0.330 0.000 2.002 240 K HA -0.165 4.155 4.320 0.000 0.000 0.209 240 K C 2.141 178.497 176.600 -0.407 0.000 1.048 240 K CA 1.678 57.778 56.287 -0.312 0.000 0.930 240 K CB -0.149 32.210 32.500 -0.236 0.000 0.714 240 K HN 0.226 nan 8.250 nan 0.000 0.438 241 V N -0.609 118.957 119.914 -0.581 0.000 2.427 241 V HA -0.155 3.965 4.120 0.000 0.000 0.248 241 V C 2.078 177.863 176.094 -0.514 0.000 1.051 241 V CA 1.489 63.499 62.300 -0.483 0.000 1.048 241 V CB -0.509 30.894 31.823 -0.700 0.000 0.666 241 V HN 0.300 nan 8.190 nan 0.000 0.456 242 I N 0.723 120.819 120.570 -0.789 0.000 2.286 242 I HA -0.162 4.008 4.170 0.000 0.000 0.248 242 I C 2.416 178.299 176.117 -0.391 0.000 1.115 242 I CA 2.000 62.761 61.300 -0.899 0.000 1.392 242 I CB -0.523 36.863 38.000 -1.022 0.000 1.065 242 I HN 0.328 nan 8.210 nan 0.000 0.418 243 D N 0.439 120.643 120.400 -0.327 0.000 2.123 243 D HA -0.188 4.452 4.640 0.000 0.000 0.200 243 D C 2.192 178.373 176.300 -0.199 0.000 0.976 243 D CA 1.227 55.101 54.000 -0.210 0.000 0.831 243 D CB -0.197 40.489 40.800 -0.190 0.000 0.974 243 D HN 0.557 nan 8.370 nan 0.000 0.469 244 Q N -0.766 118.846 119.800 -0.312 0.000 2.331 244 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 244 Q C 0.810 176.518 176.000 -0.485 0.000 0.944 244 Q CA 0.739 56.284 55.803 -0.430 0.000 0.892 244 Q CB -0.135 28.236 28.738 -0.613 0.000 0.983 244 Q HN 0.141 nan 8.270 nan 0.000 0.482 245 F N 1.228 121.131 119.950 -0.079 0.000 2.639 245 F HA 0.455 4.982 4.527 0.000 0.000 0.302 245 F C 0.731 176.631 175.800 0.167 0.000 1.097 245 F CA 0.174 58.201 58.000 0.046 0.000 1.294 245 F CB 0.908 39.907 39.000 -0.002 0.000 1.027 245 F HN 0.194 nan 8.300 nan 0.000 0.550 246 G N 1.348 110.277 108.800 0.215 0.000 2.767 246 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 246 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 246 G C -0.515 174.612 174.900 0.379 0.000 1.213 246 G CA -0.737 44.499 45.100 0.226 0.000 0.803 246 G HN 0.282 nan 8.290 nan 0.000 0.603 247 E N 0.000 120.364 120.200 0.273 0.000 2.725 247 E HA 0.000 4.350 4.350 0.000 0.000 0.291 247 E CA 0.000 56.624 56.400 0.374 0.000 0.976 247 E CB 0.000 29.785 29.700 0.141 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440