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 1gu9_1_F DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIXGXNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSH CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALATI 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.148 176.117 0.052 0.000 1.063 3 I CA 0.000 61.355 61.300 0.091 0.000 1.566 3 I CB 0.000 38.094 38.000 0.157 0.000 1.214 4 E N 0.515 120.745 120.200 0.051 0.000 4.372 4 E HA -0.266 4.084 4.350 -0.000 0.000 0.152 4 E C 1.040 177.650 176.600 0.016 0.000 0.960 4 E CA 2.141 58.560 56.400 0.030 0.000 2.654 4 E CB -1.412 28.302 29.700 0.022 0.000 1.572 4 E HN 0.695 nan 8.360 nan 0.000 0.605 5 K N 0.084 120.492 120.400 0.014 0.000 2.365 5 K HA 0.105 4.425 4.320 -0.000 0.000 0.197 5 K C 2.034 178.637 176.600 0.006 0.000 1.042 5 K CA 0.930 57.220 56.287 0.006 0.000 0.987 5 K CB -0.003 32.499 32.500 0.003 0.000 0.779 5 K HN 0.210 nan 8.250 nan 0.000 0.484 6 L N 1.321 122.553 121.223 0.015 0.000 2.068 6 L HA -0.023 4.317 4.340 -0.000 0.000 0.204 6 L C 2.044 178.917 176.870 0.005 0.000 1.076 6 L CA 1.726 56.574 54.840 0.014 0.000 0.753 6 L CB -0.304 41.774 42.059 0.032 0.000 0.910 6 L HN -0.055 nan 8.230 nan 0.000 0.439 7 K N -0.688 119.719 120.400 0.011 0.000 2.148 7 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 7 K C 1.875 178.467 176.600 -0.013 0.000 1.050 7 K CA 1.131 57.419 56.287 0.001 0.000 0.942 7 K CB -0.103 32.404 32.500 0.012 0.000 0.724 7 K HN 0.452 nan 8.250 nan 0.000 0.446 8 A N 0.549 123.363 122.820 -0.010 0.000 2.016 8 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 8 A C 2.142 179.710 177.584 -0.027 0.000 1.162 8 A CA 1.257 53.284 52.037 -0.018 0.000 0.662 8 A CB -0.363 18.631 19.000 -0.011 0.000 0.812 8 A HN 0.396 nan 8.150 nan 0.000 0.450 9 A N -0.223 122.583 122.820 -0.023 0.000 2.015 9 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 9 A C 1.049 178.603 177.584 -0.050 0.000 1.163 9 A CA 0.256 52.276 52.037 -0.028 0.000 0.646 9 A CB -0.528 18.462 19.000 -0.016 0.000 0.806 9 A HN 0.454 nan 8.150 nan 0.000 0.448 10 L N 1.792 122.980 121.223 -0.059 0.000 2.490 10 L HA 0.152 4.492 4.340 -0.000 0.000 0.274 10 L C -1.701 175.074 176.870 -0.159 0.000 1.201 10 L CA -1.502 53.282 54.840 -0.094 0.000 0.869 10 L CB 0.207 42.220 42.059 -0.077 0.000 1.123 10 L HN 0.237 nan 8.230 nan 0.000 0.484 11 P HA 0.047 nan 4.420 nan 0.000 0.274 11 P C 0.066 177.095 177.300 -0.452 0.000 1.246 11 P CA -0.416 62.413 63.100 -0.451 0.000 0.795 11 P CB 1.066 32.258 31.700 -0.847 0.000 1.006 12 E N 1.078 121.058 120.200 -0.367 0.000 2.110 12 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 12 E C 1.478 177.983 176.600 -0.159 0.000 0.988 12 E CA 1.491 57.773 56.400 -0.197 0.000 0.804 12 E CB -1.086 28.562 29.700 -0.087 0.000 0.745 12 E HN 0.573 nan 8.360 nan 0.000 0.458 13 Y N -2.065 118.234 120.300 -0.001 0.000 2.553 13 Y HA 0.461 5.011 4.550 -0.000 0.000 0.303 13 Y C 0.857 176.756 175.900 -0.003 0.000 1.194 13 Y CA 0.235 58.334 58.100 -0.002 0.000 1.305 13 Y CB -0.719 37.739 38.460 -0.002 0.000 1.045 13 Y HN 0.046 nan 8.280 nan 0.000 0.514 14 A N 0.213 122.961 122.820 -0.121 0.000 2.631 14 A HA 0.255 4.575 4.320 -0.000 0.000 0.294 14 A C 1.770 179.328 177.584 -0.044 0.000 1.156 14 A CA -0.447 51.573 52.037 -0.029 0.000 0.963 14 A CB -0.261 18.683 19.000 -0.094 0.000 1.202 14 A HN 0.348 nan 8.150 nan 0.000 0.523 15 K N 0.595 120.975 120.400 -0.033 0.000 2.074 15 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 15 K C 1.044 177.637 176.600 -0.012 0.000 1.048 15 K CA 2.041 58.312 56.287 -0.026 0.000 0.926 15 K CB -0.076 32.417 32.500 -0.012 0.000 0.713 15 K HN 0.536 nan 8.250 nan 0.000 0.444 16 D N 0.445 120.846 120.400 0.002 0.000 2.123 16 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 16 D C 1.919 178.215 176.300 -0.007 0.000 0.992 16 D CA 1.252 55.253 54.000 0.001 0.000 0.833 16 D CB -0.115 40.691 40.800 0.010 0.000 0.954 16 D HN 0.205 nan 8.370 nan 0.000 0.455 17 I N 1.462 122.027 120.570 -0.007 0.000 2.286 17 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 17 I C 2.386 178.489 176.117 -0.023 0.000 1.115 17 I CA 1.012 62.302 61.300 -0.016 0.000 1.392 17 I CB -0.439 37.555 38.000 -0.011 0.000 1.065 17 I HN -0.080 nan 8.210 nan 0.000 0.418 18 K N 0.403 120.788 120.400 -0.026 0.000 2.026 18 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 18 K C 2.090 178.680 176.600 -0.018 0.000 1.048 18 K CA 1.302 57.574 56.287 -0.025 0.000 0.929 18 K CB -0.077 32.404 32.500 -0.031 0.000 0.713 18 K HN 0.130 nan 8.250 nan 0.000 0.439 19 L N 1.667 122.881 121.223 -0.015 0.000 2.083 19 L HA -0.162 4.177 4.340 -0.000 0.000 0.209 19 L C 1.733 178.595 176.870 -0.015 0.000 1.083 19 L CA 1.761 56.595 54.840 -0.011 0.000 0.752 19 L CB -1.480 40.575 42.059 -0.007 0.000 0.899 19 L HN 0.333 nan 8.230 nan 0.000 0.433 20 N N -0.680 118.008 118.700 -0.020 0.000 2.188 20 N HA -0.191 4.549 4.740 -0.000 0.000 0.184 20 N C 1.739 177.224 175.510 -0.042 0.000 1.018 20 N CA 0.528 53.560 53.050 -0.030 0.000 0.858 20 N CB -0.000 38.466 38.487 -0.034 0.000 0.989 20 N HN 0.125 nan 8.380 nan 0.000 0.426 21 L N 0.680 121.880 121.223 -0.038 0.000 2.072 21 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 21 L C 2.015 178.865 176.870 -0.032 0.000 1.079 21 L CA 1.606 56.419 54.840 -0.046 0.000 0.752 21 L CB -0.654 41.386 42.059 -0.032 0.000 0.906 21 L HN -0.036 nan 8.230 nan 0.000 0.436 22 S N -0.377 115.314 115.700 -0.014 0.000 2.359 22 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 22 S C 2.058 176.655 174.600 -0.005 0.000 1.035 22 S CA 1.576 59.776 58.200 0.001 0.000 1.018 22 S CB -0.499 62.703 63.200 0.005 0.000 0.876 22 S HN 0.800 nan 8.310 nan 0.000 0.448 23 S N 1.656 117.348 115.700 -0.014 0.000 2.345 23 S HA -0.055 4.415 4.470 -0.000 0.000 0.220 23 S C 1.844 176.424 174.600 -0.033 0.000 1.031 23 S CA 1.003 59.194 58.200 -0.015 0.000 0.996 23 S CB -0.765 62.428 63.200 -0.013 0.000 0.882 23 S HN 0.332 nan 8.310 nan 0.000 0.445 24 I N 2.288 122.823 120.570 -0.059 0.000 2.335 24 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 24 I C 2.583 178.623 176.117 -0.130 0.000 1.129 24 I CA 1.734 62.977 61.300 -0.095 0.000 1.402 24 I CB -0.601 37.324 38.000 -0.125 0.000 1.069 24 I HN 0.477 nan 8.210 nan 0.000 0.424 25 T N -0.713 113.773 114.554 -0.113 0.000 3.088 25 T HA -0.014 4.335 4.350 -0.000 0.000 0.259 25 T C 1.810 176.511 174.700 0.002 0.000 1.122 25 T CA 0.709 62.744 62.100 -0.109 0.000 1.095 25 T CB -0.208 68.651 68.868 -0.015 0.000 0.930 25 T HN 0.206 nan 8.240 nan 0.000 0.508 26 R N 0.970 121.472 120.500 0.003 0.000 2.282 26 R HA 0.321 4.661 4.340 -0.000 0.000 0.195 26 R C 1.268 177.577 176.300 0.014 0.000 0.909 26 R CA -0.001 56.115 56.100 0.028 0.000 1.039 26 R CB -0.722 29.594 30.300 0.027 0.000 1.015 26 R HN 0.293 nan 8.270 nan 0.000 0.513 27 S N 0.484 116.178 115.700 -0.009 0.000 2.563 27 S HA 0.022 4.492 4.470 -0.000 0.000 0.284 27 S C 0.939 175.539 174.600 0.001 0.000 1.331 27 S CA 0.118 58.314 58.200 -0.006 0.000 1.047 27 S CB 0.629 63.817 63.200 -0.021 0.000 0.859 27 S HN 0.185 nan 8.310 nan 0.000 0.514 28 S N 2.789 118.496 115.700 0.012 0.000 2.539 28 S HA 0.076 4.546 4.470 -0.000 0.000 0.221 28 S C 1.730 176.341 174.600 0.018 0.000 0.987 28 S CA -0.178 58.034 58.200 0.019 0.000 0.929 28 S CB 0.140 63.354 63.200 0.024 0.000 0.832 28 S HN 0.590 nan 8.310 nan 0.000 0.492 29 V N 1.860 121.783 119.914 0.015 0.000 2.439 29 V HA -0.128 3.992 4.120 -0.000 0.000 0.253 29 V C 0.833 176.938 176.094 0.018 0.000 1.074 29 V CA 1.516 63.828 62.300 0.020 0.000 1.076 29 V CB -0.488 31.353 31.823 0.029 0.000 0.664 29 V HN 0.413 nan 8.190 nan 0.000 0.461 30 L N 0.282 121.513 121.223 0.013 0.000 2.333 30 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 30 L C -0.263 176.628 176.870 0.035 0.000 1.010 30 L CA -1.046 53.806 54.840 0.021 0.000 0.818 30 L CB 1.710 43.777 42.059 0.014 0.000 1.306 30 L HN 0.222 nan 8.230 nan 0.000 0.430 31 D N 0.209 120.642 120.400 0.054 0.000 2.371 31 D HA -0.001 4.639 4.640 -0.000 0.000 0.242 31 D C 0.599 176.963 176.300 0.107 0.000 1.218 31 D CA -0.418 53.626 54.000 0.074 0.000 0.945 31 D CB 0.685 41.531 40.800 0.076 0.000 1.137 31 D HN 0.354 nan 8.370 nan 0.000 0.464 32 Q N -0.537 119.344 119.800 0.135 0.000 2.135 32 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 32 Q C 1.776 177.946 176.000 0.283 0.000 0.981 32 Q CA 1.949 57.873 55.803 0.201 0.000 0.856 32 Q CB -0.211 28.646 28.738 0.199 0.000 0.902 32 Q HN 0.765 nan 8.270 nan 0.000 0.425 33 E N -0.817 119.536 120.200 0.255 0.000 2.076 33 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 33 E C 1.843 178.685 176.600 0.403 0.000 0.979 33 E CA 0.685 57.280 56.400 0.325 0.000 0.807 33 E CB 0.062 29.938 29.700 0.293 0.000 0.761 33 E HN 0.449 nan 8.360 nan 0.000 0.454 34 Q N 0.611 120.595 119.800 0.306 0.000 2.020 34 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 34 Q C 2.439 178.614 176.000 0.291 0.000 0.982 34 Q CA 1.373 57.381 55.803 0.342 0.000 0.838 34 Q CB -0.139 28.691 28.738 0.153 0.000 0.899 34 Q HN 0.369 nan 8.270 nan 0.000 0.423 35 L N -0.667 120.616 121.223 0.100 0.000 1.989 35 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 35 L C 1.883 178.567 176.870 -0.311 0.000 1.071 35 L CA 1.703 56.466 54.840 -0.128 0.000 0.749 35 L CB -0.260 41.668 42.059 -0.219 0.000 0.890 35 L HN 0.428 nan 8.230 nan 0.000 0.431 36 W N -0.638 120.635 121.300 -0.044 0.000 2.519 36 W HA 0.002 4.662 4.660 -0.000 0.000 0.266 36 W C 2.344 178.739 176.519 -0.206 0.000 1.253 36 W CA 0.817 58.103 57.345 -0.098 0.000 1.274 36 W CB -0.543 28.881 29.460 -0.060 0.000 1.114 36 W HN 0.196 nan 8.180 nan 0.000 0.596 37 G N -0.825 107.893 108.800 -0.136 0.000 2.408 37 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 37 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 37 G C 1.448 175.718 174.900 -1.050 0.000 1.156 37 G CA 1.481 46.031 45.100 -0.917 0.000 0.793 37 G HN 0.141 nan 8.290 nan 0.000 0.535 38 T N 1.433 115.741 114.554 -0.409 0.000 2.777 38 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 38 T C 2.416 176.982 174.700 -0.224 0.000 1.040 38 T CA 0.587 62.588 62.100 -0.164 0.000 1.141 38 T CB -0.153 68.760 68.868 0.074 0.000 0.868 38 T HN 0.122 nan 8.240 nan 0.000 0.444 39 L N 0.365 121.420 121.223 -0.280 0.000 2.083 39 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 39 L C 2.418 179.180 176.870 -0.180 0.000 1.083 39 L CA 0.744 55.421 54.840 -0.273 0.000 0.752 39 L CB -0.498 41.275 42.059 -0.477 0.000 0.899 39 L HN 0.226 nan 8.230 nan 0.000 0.433 40 L N 0.124 121.237 121.223 -0.183 0.000 2.027 40 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 40 L C 2.657 179.424 176.870 -0.172 0.000 1.074 40 L CA 1.993 56.749 54.840 -0.140 0.000 0.745 40 L CB -0.759 41.203 42.059 -0.162 0.000 0.898 40 L HN 0.124 nan 8.230 nan 0.000 0.433 41 A N -1.326 121.334 122.820 -0.267 0.000 1.883 41 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 41 A C 2.392 179.906 177.584 -0.117 0.000 1.186 41 A CA 2.197 54.119 52.037 -0.193 0.000 0.624 41 A CB -1.062 17.813 19.000 -0.209 0.000 0.822 41 A HN 0.536 nan 8.150 nan 0.000 0.444 42 S N -0.209 115.420 115.700 -0.119 0.000 2.356 42 S HA -0.039 4.431 4.470 -0.000 0.000 0.223 42 S C 2.355 176.911 174.600 -0.073 0.000 1.032 42 S CA 1.212 59.359 58.200 -0.089 0.000 1.005 42 S CB -0.575 62.567 63.200 -0.096 0.000 0.867 42 S HN 0.829 nan 8.310 nan 0.000 0.449 43 A N 1.749 124.525 122.820 -0.074 0.000 1.892 43 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 43 A C 2.367 179.929 177.584 -0.037 0.000 1.188 43 A CA 1.988 53.996 52.037 -0.048 0.000 0.631 43 A CB -1.202 17.777 19.000 -0.035 0.000 0.822 43 A HN 0.541 nan 8.150 nan 0.000 0.447 44 A N -0.363 122.431 122.820 -0.042 0.000 1.902 44 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 44 A C 2.479 180.049 177.584 -0.024 0.000 1.181 44 A CA 2.075 54.096 52.037 -0.027 0.000 0.623 44 A CB -0.981 18.003 19.000 -0.027 0.000 0.818 44 A HN 1.159 nan 8.150 nan 0.000 0.443 45 A N -0.259 122.540 122.820 -0.034 0.000 2.015 45 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 45 A C 2.312 179.881 177.584 -0.025 0.000 1.163 45 A CA 2.217 54.236 52.037 -0.029 0.000 0.646 45 A CB -1.254 17.722 19.000 -0.040 0.000 0.806 45 A HN 0.793 nan 8.150 nan 0.000 0.448 46 T N -4.297 110.241 114.554 -0.028 0.000 3.035 46 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 46 T C 1.067 175.759 174.700 -0.013 0.000 1.109 46 T CA 0.821 62.907 62.100 -0.022 0.000 1.119 46 T CB -0.194 68.660 68.868 -0.023 0.000 0.900 46 T HN 0.477 nan 8.240 nan 0.000 0.503 47 R N 0.519 121.013 120.500 -0.011 0.000 3.989 47 R HA -0.132 4.208 4.340 -0.000 0.000 0.377 47 R C -0.204 176.095 176.300 -0.003 0.000 1.158 47 R CA 0.853 56.949 56.100 -0.005 0.000 1.035 47 R CB -2.969 27.329 30.300 -0.002 0.000 1.557 47 R HN 0.660 nan 8.270 nan 0.000 0.551 48 N N 2.134 120.831 118.700 -0.005 0.000 2.411 48 N HA 0.087 4.827 4.740 -0.000 0.000 0.259 48 N C -1.074 174.435 175.510 -0.000 0.000 1.103 48 N CA -1.337 51.712 53.050 -0.002 0.000 0.954 48 N CB 1.249 39.734 38.487 -0.003 0.000 1.085 48 N HN -0.044 nan 8.380 nan 0.000 0.485 49 P HA -0.186 nan 4.420 nan 0.000 0.217 49 P C 1.131 178.434 177.300 0.004 0.000 1.150 49 P CA 1.210 64.312 63.100 0.003 0.000 0.832 49 P CB 0.445 32.147 31.700 0.004 0.000 0.787 50 Q N 0.281 120.084 119.800 0.004 0.000 2.046 50 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 50 Q C 2.133 178.138 176.000 0.008 0.000 0.975 50 Q CA 1.613 57.420 55.803 0.006 0.000 0.836 50 Q CB -0.494 28.247 28.738 0.005 0.000 0.896 50 Q HN -0.024 nan 8.270 nan 0.000 0.428 51 V N 1.431 121.348 119.914 0.006 0.000 2.343 51 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 51 V C 2.390 178.492 176.094 0.013 0.000 1.051 51 V CA 1.575 63.880 62.300 0.008 0.000 1.036 51 V CB -0.597 31.225 31.823 -0.002 0.000 0.654 51 V HN 0.473 nan 8.190 nan 0.000 0.451 52 L N -0.137 121.090 121.223 0.006 0.000 2.017 52 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 52 L C 2.647 179.525 176.870 0.013 0.000 1.073 52 L CA 1.967 56.810 54.840 0.005 0.000 0.745 52 L CB -0.611 41.448 42.059 -0.000 0.000 0.894 52 L HN 0.385 nan 8.230 nan 0.000 0.432 53 A N -0.191 122.635 122.820 0.011 0.000 1.865 53 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 53 A C 1.802 179.395 177.584 0.016 0.000 1.191 53 A CA 2.366 54.409 52.037 0.010 0.000 0.623 53 A CB -0.870 18.134 19.000 0.007 0.000 0.826 53 A HN 0.495 nan 8.150 nan 0.000 0.444 54 D N -0.446 119.968 120.400 0.023 0.000 2.117 54 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 54 D C 1.784 178.125 176.300 0.068 0.000 0.987 54 D CA 1.262 55.283 54.000 0.035 0.000 0.829 54 D CB -0.166 40.657 40.800 0.038 0.000 0.961 54 D HN 0.491 nan 8.370 nan 0.000 0.460 55 I N 0.261 120.887 120.570 0.092 0.000 2.353 55 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 55 I C 2.440 178.643 176.117 0.143 0.000 1.119 55 I CA 0.938 62.347 61.300 0.182 0.000 1.417 55 I CB -0.385 37.698 38.000 0.139 0.000 1.078 55 I HN 0.067 nan 8.210 nan 0.000 0.421 56 G N 0.661 109.497 108.800 0.060 0.000 2.422 56 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 56 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 56 G C 1.849 176.744 174.900 -0.008 0.000 1.146 56 G CA 0.864 45.976 45.100 0.021 0.000 0.769 56 G HN 0.479 nan 8.290 nan 0.000 0.547 57 A N 0.485 123.297 122.820 -0.013 0.000 1.855 57 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 57 A C 2.198 179.720 177.584 -0.103 0.000 1.191 57 A CA 1.785 53.792 52.037 -0.050 0.000 0.613 57 A CB -0.410 18.568 19.000 -0.037 0.000 0.829 57 A HN 0.263 nan 8.150 nan 0.000 0.442 58 E N -0.102 120.034 120.200 -0.106 0.000 2.204 58 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 58 E C 2.085 178.422 176.600 -0.438 0.000 0.990 58 E CA 1.046 57.280 56.400 -0.276 0.000 0.821 58 E CB -0.280 29.252 29.700 -0.280 0.000 0.750 58 E HN 0.539 nan 8.360 nan 0.000 0.477 59 A N 0.749 123.452 122.820 -0.195 0.000 2.209 59 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 59 A C 2.237 179.742 177.584 -0.132 0.000 1.158 59 A CA 1.575 53.571 52.037 -0.069 0.000 0.742 59 A CB -0.635 18.453 19.000 0.148 0.000 0.790 59 A HN 0.351 nan 8.150 nan 0.000 0.472 60 T N -2.814 111.629 114.554 -0.184 0.000 2.915 60 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 60 T C 1.080 175.627 174.700 -0.256 0.000 1.071 60 T CA 1.453 63.448 62.100 -0.175 0.000 1.132 60 T CB -0.309 68.474 68.868 -0.142 0.000 0.878 60 T HN 0.286 nan 8.240 nan 0.000 0.479 61 D N 0.789 120.917 120.400 -0.453 0.000 2.363 61 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 61 D C 1.360 177.186 176.300 -0.789 0.000 0.994 61 D CA 0.692 54.307 54.000 -0.641 0.000 0.890 61 D CB -0.034 40.267 40.800 -0.832 0.000 0.906 61 D HN 0.668 nan 8.370 nan 0.000 0.530 62 H N -1.593 117.357 119.070 -0.199 0.000 3.360 62 H HA 0.210 4.766 4.556 -0.000 0.000 0.262 62 H C -0.191 175.139 175.328 0.004 0.000 1.149 62 H CA -0.243 55.748 56.048 -0.095 0.000 1.181 62 H CB 1.455 31.145 29.762 -0.120 0.000 1.564 62 H HN -0.045 nan 8.280 nan 0.000 0.565 63 L N 2.660 123.918 121.223 0.058 0.000 2.349 63 L HA 0.233 4.573 4.340 -0.000 0.000 0.278 63 L C 0.682 177.560 176.870 0.012 0.000 0.996 63 L CA -0.676 54.204 54.840 0.066 0.000 0.825 63 L CB 1.840 43.921 42.059 0.038 0.000 1.243 63 L HN 0.119 nan 8.230 nan 0.000 0.412 64 S N 2.078 117.805 115.700 0.046 0.000 2.596 64 S HA 0.362 4.832 4.470 -0.000 0.000 0.260 64 S C 1.448 176.045 174.600 -0.004 0.000 1.336 64 S CA 0.104 58.320 58.200 0.027 0.000 0.993 64 S CB 0.852 64.088 63.200 0.060 0.000 0.923 64 S HN 0.743 nan 8.310 nan 0.000 0.567 65 A N 1.785 124.599 122.820 -0.010 0.000 1.908 65 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 65 A C 2.443 180.024 177.584 -0.005 0.000 1.181 65 A CA 1.986 53.993 52.037 -0.050 0.000 0.627 65 A CB -1.740 17.285 19.000 0.041 0.000 0.818 65 A HN 1.387 nan 8.150 nan 0.000 0.445 66 A N -0.223 122.654 122.820 0.095 0.000 1.898 66 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 66 A C 2.523 180.218 177.584 0.186 0.000 1.181 66 A CA 2.065 54.199 52.037 0.160 0.000 0.620 66 A CB -1.048 18.035 19.000 0.138 0.000 0.819 66 A HN 1.056 nan 8.150 nan 0.000 0.442 67 A N -0.152 122.772 122.820 0.173 0.000 1.883 67 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 67 A C 2.255 179.900 177.584 0.101 0.000 1.186 67 A CA 1.658 53.858 52.037 0.272 0.000 0.624 67 A CB -0.521 18.642 19.000 0.272 0.000 0.822 67 A HN 0.538 nan 8.150 nan 0.000 0.444 68 R N -1.418 119.044 120.500 -0.063 0.000 2.091 68 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 68 R C 2.165 178.391 176.300 -0.123 0.000 1.136 68 R CA 1.581 57.571 56.100 -0.183 0.000 0.959 68 R CB -0.476 29.643 30.300 -0.301 0.000 0.856 68 R HN 0.654 nan 8.270 nan 0.000 0.437 69 H N -0.251 118.863 119.070 0.075 0.000 2.428 69 H HA 0.062 4.618 4.556 -0.000 0.000 0.296 69 H C 2.003 177.430 175.328 0.166 0.000 1.062 69 H CA 1.250 57.355 56.048 0.093 0.000 1.350 69 H CB -0.236 29.577 29.762 0.084 0.000 1.403 69 H HN 0.282 nan 8.280 nan 0.000 0.533 70 A N 1.238 124.273 122.820 0.357 0.000 1.873 70 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 70 A C 2.706 180.582 177.584 0.487 0.000 1.186 70 A CA 1.722 54.073 52.037 0.524 0.000 0.616 70 A CB -0.840 18.571 19.000 0.684 0.000 0.823 70 A HN 0.413 nan 8.150 nan 0.000 0.442 71 A N -0.195 122.738 122.820 0.188 0.000 1.883 71 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 71 A C 2.175 179.737 177.584 -0.036 0.000 1.186 71 A CA 1.609 53.553 52.037 -0.154 0.000 0.624 71 A CB -0.640 17.925 19.000 -0.725 0.000 0.822 71 A HN 0.480 nan 8.150 nan 0.000 0.444 72 L N -0.914 120.321 121.223 0.021 0.000 2.093 72 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 72 L C 2.797 179.727 176.870 0.100 0.000 1.085 72 L CA 0.928 55.797 54.840 0.048 0.000 0.755 72 L CB -0.763 41.344 42.059 0.079 0.000 0.904 72 L HN 0.490 nan 8.230 nan 0.000 0.435 73 G N -0.325 108.584 108.800 0.181 0.000 2.422 73 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 73 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 73 G C 1.789 176.827 174.900 0.231 0.000 1.140 73 G CA 0.765 45.994 45.100 0.215 0.000 0.775 73 G HN 0.443 nan 8.290 nan 0.000 0.545 74 A N 1.291 124.230 122.820 0.198 0.000 1.877 74 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 74 A C 2.822 180.392 177.584 -0.023 0.000 1.186 74 A CA 2.242 54.253 52.037 -0.043 0.000 0.620 74 A CB -0.824 17.968 19.000 -0.345 0.000 0.822 74 A HN 0.752 nan 8.150 nan 0.000 0.443 75 A N -0.229 122.586 122.820 -0.007 0.000 1.933 75 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 75 A C 2.488 180.086 177.584 0.023 0.000 1.175 75 A CA 2.092 54.123 52.037 -0.010 0.000 0.628 75 A CB -0.955 18.034 19.000 -0.018 0.000 0.814 75 A HN 1.009 nan 8.150 nan 0.000 0.444 76 A N -0.439 122.412 122.820 0.051 0.000 1.855 76 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 76 A C 1.347 178.974 177.584 0.070 0.000 1.191 76 A CA 1.161 53.233 52.037 0.058 0.000 0.613 76 A CB -0.618 18.423 19.000 0.067 0.000 0.829 76 A HN 0.522 nan 8.150 nan 0.000 0.442 82 N N 1.080 119.887 118.700 0.179 0.000 2.289 82 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 82 N C 1.571 177.116 175.510 0.058 0.000 1.016 82 N CA 0.970 54.094 53.050 0.124 0.000 0.872 82 N CB 0.033 38.564 38.487 0.074 0.000 0.973 82 N HN 0.114 nan 8.380 nan 0.000 0.433 83 V N 0.300 120.243 119.914 0.049 0.000 2.379 83 V HA -0.097 4.022 4.120 -0.000 0.000 0.243 83 V C 1.897 177.963 176.094 -0.047 0.000 1.035 83 V CA 0.880 63.185 62.300 0.008 0.000 1.035 83 V CB -0.582 31.256 31.823 0.026 0.000 0.673 83 V HN 0.116 nan 8.190 nan 0.000 0.457 84 F N 0.481 120.330 119.950 -0.170 0.000 2.051 84 F HA -0.219 4.308 4.527 -0.000 0.000 0.296 84 F C 2.316 177.895 175.800 -0.367 0.000 1.122 84 F CA 1.880 59.698 58.000 -0.302 0.000 1.201 84 F CB -0.515 38.214 39.000 -0.451 0.000 0.978 84 F HN 0.159 nan 8.300 nan 0.000 0.472 85 Y N 0.378 120.534 120.300 -0.239 0.000 2.224 85 Y HA -0.154 4.396 4.550 -0.000 0.000 0.289 85 Y C 2.731 178.318 175.900 -0.523 0.000 1.146 85 Y CA 1.749 59.540 58.100 -0.515 0.000 1.182 85 Y CB -0.926 37.155 38.460 -0.631 0.000 0.983 85 Y HN 0.079 nan 8.280 nan 0.000 0.524 86 R N 0.184 120.528 120.500 -0.260 0.000 2.066 86 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 86 R C 2.530 178.433 176.300 -0.662 0.000 1.131 86 R CA 1.474 57.305 56.100 -0.449 0.000 0.955 86 R CB -0.848 29.262 30.300 -0.318 0.000 0.851 86 R HN 0.393 nan 8.270 nan 0.000 0.432 87 G N 0.752 109.289 108.800 -0.439 0.000 2.459 87 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 87 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 87 G C 1.537 176.211 174.900 -0.377 0.000 1.183 87 G CA 0.876 45.779 45.100 -0.329 0.000 0.776 87 G HN 0.356 nan 8.290 nan 0.000 0.552 88 R N 0.368 120.540 120.500 -0.546 0.000 2.120 88 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 88 R C 2.717 178.868 176.300 -0.249 0.000 1.123 88 R CA 1.492 57.325 56.100 -0.445 0.000 0.975 88 R CB -0.656 29.274 30.300 -0.615 0.000 0.866 88 R HN 0.337 nan 8.270 nan 0.000 0.446 89 G N -0.200 108.416 108.800 -0.306 0.000 2.432 89 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 89 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 89 G C 0.906 175.752 174.900 -0.090 0.000 1.135 89 G CA 0.291 45.270 45.100 -0.203 0.000 0.767 89 G HN 0.265 nan 8.290 nan 0.000 0.550 90 F N 0.419 120.334 119.950 -0.058 0.000 2.661 90 F HA 0.285 4.812 4.527 -0.000 0.000 0.298 90 F C 1.866 177.642 175.800 -0.039 0.000 1.137 90 F CA -0.262 57.712 58.000 -0.044 0.000 1.454 90 F CB -0.102 38.863 39.000 -0.058 0.000 1.103 90 F HN 0.035 nan 8.300 nan 0.000 0.577 91 L N 0.015 121.305 121.223 0.112 0.000 2.805 91 L HA 0.128 4.468 4.340 -0.000 0.000 0.237 91 L C 0.181 177.126 176.870 0.124 0.000 1.252 91 L CA 0.040 54.933 54.840 0.088 0.000 1.064 91 L CB -1.062 40.988 42.059 -0.014 0.000 1.361 91 L HN 0.137 nan 8.230 nan 0.000 0.474 92 E N 0.319 120.585 120.200 0.109 0.000 2.269 92 E HA -0.279 4.071 4.350 -0.000 0.000 0.223 92 E C 1.332 177.987 176.600 0.090 0.000 1.244 92 E CA 0.307 56.762 56.400 0.092 0.000 0.713 92 E CB -1.409 28.339 29.700 0.081 0.000 1.178 92 E HN 0.765 nan 8.360 nan 0.000 0.370 93 G N 0.043 108.898 108.800 0.091 0.000 2.200 93 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.268 93 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.268 93 G C 0.857 175.819 174.900 0.103 0.000 0.986 93 G CA 1.034 46.188 45.100 0.090 0.000 0.677 93 G HN 0.420 nan 8.290 nan 0.000 0.532 94 R N -1.400 119.190 120.500 0.149 0.000 2.285 94 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 94 R C 1.158 177.450 176.300 -0.014 0.000 1.068 94 R CA 1.154 57.312 56.100 0.097 0.000 1.004 94 R CB -0.140 30.252 30.300 0.152 0.000 0.873 94 R HN 0.581 nan 8.270 nan 0.000 0.467 95 Y N -1.410 118.895 120.300 0.008 0.000 2.641 95 Y HA 0.176 4.726 4.550 -0.000 0.000 0.248 95 Y C 0.560 176.479 175.900 0.031 0.000 1.170 95 Y CA -0.676 57.432 58.100 0.014 0.000 1.201 95 Y CB 0.575 39.032 38.460 -0.006 0.000 1.232 95 Y HN -0.051 nan 8.280 nan 0.000 0.537 96 D N 0.344 120.828 120.400 0.139 0.000 2.310 96 D HA -0.153 4.487 4.640 -0.000 0.000 0.212 96 D C 1.660 178.018 176.300 0.096 0.000 0.965 96 D CA 1.431 55.502 54.000 0.119 0.000 0.879 96 D CB -0.052 40.804 40.800 0.093 0.000 0.921 96 D HN 0.521 nan 8.370 nan 0.000 0.510 97 D N -0.340 120.096 120.400 0.060 0.000 2.323 97 D HA -0.098 4.542 4.640 -0.000 0.000 0.209 97 D C 0.418 176.749 176.300 0.053 0.000 0.973 97 D CA 0.089 54.113 54.000 0.040 0.000 0.874 97 D CB 0.205 41.007 40.800 0.004 0.000 0.930 97 D HN 0.080 nan 8.370 nan 0.000 0.521 98 L N 1.797 123.069 121.223 0.080 0.000 2.350 98 L HA 0.294 4.634 4.340 -0.000 0.000 0.275 98 L C 0.299 177.236 176.870 0.113 0.000 1.099 98 L CA -0.612 54.284 54.840 0.093 0.000 0.808 98 L CB 0.902 43.036 42.059 0.126 0.000 1.149 98 L HN -0.114 nan 8.230 nan 0.000 0.442 99 R N 2.996 123.543 120.500 0.078 0.000 2.316 99 R HA 0.293 4.633 4.340 -0.000 0.000 0.314 99 R C -1.470 174.853 176.300 0.039 0.000 1.069 99 R CA -1.307 54.829 56.100 0.061 0.000 0.959 99 R CB -0.655 29.666 30.300 0.034 0.000 0.987 99 R HN 0.352 nan 8.270 nan 0.000 0.446 100 P HA -0.070 nan 4.420 nan 0.000 0.216 100 P C 0.422 177.608 177.300 -0.190 0.000 1.153 100 P CA 1.708 64.705 63.100 -0.172 0.000 0.858 100 P CB 0.120 31.614 31.700 -0.343 0.000 0.789 101 G N -1.109 107.624 108.800 -0.113 0.000 2.249 101 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 101 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 101 G C -0.185 174.642 174.900 -0.123 0.000 1.036 101 G CA -0.078 44.970 45.100 -0.087 0.000 0.824 101 G HN 0.304 nan 8.290 nan 0.000 0.504 102 L N -0.622 120.495 121.223 -0.176 0.000 2.307 102 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 102 L C 0.822 177.637 176.870 -0.092 0.000 1.023 102 L CA -1.327 53.407 54.840 -0.177 0.000 0.810 102 L CB 1.420 43.287 42.059 -0.320 0.000 1.231 102 L HN -0.002 nan 8.230 nan 0.000 0.423 103 R N 3.821 124.286 120.500 -0.058 0.000 2.389 103 R HA 0.350 4.690 4.340 -0.000 0.000 0.295 103 R C 0.131 176.431 176.300 0.000 0.000 1.075 103 R CA 0.305 56.392 56.100 -0.022 0.000 1.005 103 R CB 0.504 30.794 30.300 -0.016 0.000 0.987 103 R HN 0.682 nan 8.270 nan 0.000 0.452 104 M N 0.934 120.547 119.600 0.023 0.000 4.307 104 M HA 0.292 4.772 4.480 -0.000 0.000 0.538 104 M C -0.381 175.945 176.300 0.044 0.000 1.979 104 M CA -0.452 54.883 55.300 0.057 0.000 0.596 104 M CB 0.706 33.368 32.600 0.103 0.000 1.471 104 M HN 0.210 nan 8.290 nan 0.000 0.585 105 N N 1.827 120.537 118.700 0.016 0.000 2.258 105 N HA -0.123 4.617 4.740 -0.000 0.000 0.187 105 N C 1.580 177.066 175.510 -0.040 0.000 1.012 105 N CA 1.429 54.474 53.050 -0.008 0.000 0.870 105 N CB 0.046 38.527 38.487 -0.010 0.000 0.977 105 N HN 0.670 nan 8.380 nan 0.000 0.434 106 I N 0.882 121.434 120.570 -0.031 0.000 2.361 106 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 106 I C 1.845 177.777 176.117 -0.307 0.000 1.133 106 I CA 0.794 62.030 61.300 -0.107 0.000 1.413 106 I CB 0.056 38.057 38.000 0.002 0.000 1.073 106 I HN 0.011 nan 8.210 nan 0.000 0.424 107 I N 0.870 121.354 120.570 -0.143 0.000 2.179 107 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 107 I C 2.666 178.659 176.117 -0.206 0.000 1.088 107 I CA 1.427 62.633 61.300 -0.156 0.000 1.357 107 I CB -0.513 37.590 38.000 0.173 0.000 1.051 107 I HN 0.278 nan 8.210 nan 0.000 0.409 108 A N 0.937 123.693 122.820 -0.106 0.000 1.968 108 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 108 A C 0.812 178.322 177.584 -0.122 0.000 1.169 108 A CA 1.037 53.025 52.037 -0.082 0.000 0.638 108 A CB -0.273 18.705 19.000 -0.036 0.000 0.812 108 A HN 0.567 nan 8.150 nan 0.000 0.446 109 N N -0.196 118.410 118.700 -0.156 0.000 2.790 109 N HA 0.202 4.942 4.740 -0.000 0.000 0.256 109 N C -2.818 172.575 175.510 -0.195 0.000 1.409 109 N CA -1.105 51.861 53.050 -0.140 0.000 0.799 109 N CB 0.951 39.391 38.487 -0.078 0.000 1.170 109 N HN 0.205 nan 8.380 nan 0.000 0.507 110 P HA 0.096 nan 4.420 nan 0.000 0.249 110 P C 0.909 178.171 177.300 -0.062 0.000 1.229 110 P CA 0.459 63.369 63.100 -0.316 0.000 0.788 110 P CB 0.124 31.434 31.700 -0.649 0.000 1.072 111 G N 0.507 109.282 108.800 -0.043 0.000 2.168 111 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 111 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 111 G C -0.016 174.913 174.900 0.048 0.000 0.997 111 G CA 0.459 45.568 45.100 0.016 0.000 0.708 111 G HN 0.532 nan 8.290 nan 0.000 0.520 112 I N -0.350 120.241 120.570 0.035 0.000 3.066 112 I HA 0.450 4.620 4.170 -0.000 0.000 0.307 112 I C -2.049 174.073 176.117 0.008 0.000 1.366 112 I CA -2.514 58.822 61.300 0.059 0.000 0.972 112 I CB 2.248 40.337 38.000 0.148 0.000 1.307 112 I HN -0.072 nan 8.210 nan 0.000 0.470 113 P HA 0.050 nan 4.420 nan 0.000 0.265 113 P C -0.400 176.867 177.300 -0.055 0.000 1.187 113 P CA 0.083 63.162 63.100 -0.034 0.000 0.766 113 P CB 0.642 32.319 31.700 -0.038 0.000 0.820 114 K N 2.201 122.575 120.400 -0.043 0.000 2.097 114 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 114 K C 2.132 178.707 176.600 -0.041 0.000 1.049 114 K CA 1.676 57.954 56.287 -0.014 0.000 0.933 114 K CB -0.553 31.941 32.500 -0.010 0.000 0.717 114 K HN 0.505 nan 8.250 nan 0.000 0.442 115 A N 2.183 124.951 122.820 -0.088 0.000 1.903 115 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 115 A C 1.820 179.253 177.584 -0.251 0.000 1.191 115 A CA 2.190 54.149 52.037 -0.131 0.000 0.638 115 A CB -0.908 18.023 19.000 -0.115 0.000 0.823 115 A HN 0.425 nan 8.150 nan 0.000 0.451 116 N N -1.997 116.474 118.700 -0.381 0.000 2.142 116 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 116 N C 1.626 176.388 175.510 -1.246 0.000 1.023 116 N CA 1.253 53.781 53.050 -0.870 0.000 0.852 116 N CB -0.248 37.683 38.487 -0.927 0.000 0.998 116 N HN 0.509 nan 8.380 nan 0.000 0.424 117 F N 2.607 122.097 119.950 -0.766 0.000 2.161 117 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 117 F C 2.312 178.008 175.800 -0.174 0.000 1.089 117 F CA 1.319 59.107 58.000 -0.353 0.000 1.282 117 F CB 0.056 38.997 39.000 -0.099 0.000 1.010 117 F HN -0.025 nan 8.300 nan 0.000 0.485 118 E N 0.084 120.259 120.200 -0.043 0.000 2.106 118 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 118 E C 2.226 178.793 176.600 -0.055 0.000 0.984 118 E CA 0.998 57.417 56.400 0.031 0.000 0.806 118 E CB -0.746 29.017 29.700 0.104 0.000 0.750 118 E HN 0.416 nan 8.360 nan 0.000 0.458 119 L N 0.234 121.344 121.223 -0.188 0.000 2.093 119 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 119 L C 1.973 178.915 176.870 0.120 0.000 1.085 119 L CA 1.395 56.183 54.840 -0.087 0.000 0.755 119 L CB -0.438 41.510 42.059 -0.185 0.000 0.904 119 L HN 0.129 nan 8.230 nan 0.000 0.435 120 W N -0.775 120.478 121.300 -0.079 0.000 2.418 120 W HA 0.020 4.680 4.660 -0.000 0.000 0.292 120 W C 2.709 179.100 176.519 -0.213 0.000 1.213 120 W CA 0.887 58.149 57.345 -0.138 0.000 1.283 120 W CB -1.671 27.676 29.460 -0.188 0.000 1.119 120 W HN 0.159 nan 8.180 nan 0.000 0.542 121 S N 0.359 115.965 115.700 -0.158 0.000 2.402 121 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 121 S C 1.589 176.058 174.600 -0.218 0.000 1.021 121 S CA 1.244 59.238 58.200 -0.344 0.000 0.974 121 S CB -0.696 62.090 63.200 -0.690 0.000 0.800 121 S HN 0.233 nan 8.310 nan 0.000 0.484 122 F N 2.672 122.507 119.950 -0.191 0.000 2.113 122 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 122 F C 2.300 178.083 175.800 -0.028 0.000 1.103 122 F CA 1.043 59.014 58.000 -0.047 0.000 1.248 122 F CB -0.754 38.260 39.000 0.023 0.000 0.999 122 F HN 0.165 nan 8.300 nan 0.000 0.475 123 A N 0.154 123.024 122.820 0.084 0.000 1.908 123 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 123 A C 2.271 179.781 177.584 -0.124 0.000 1.181 123 A CA 2.211 54.227 52.037 -0.034 0.000 0.627 123 A CB -1.436 17.620 19.000 0.093 0.000 0.818 123 A HN 0.313 nan 8.150 nan 0.000 0.445 124 V N -0.293 119.566 119.914 -0.092 0.000 2.453 124 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 124 V C 2.718 178.750 176.094 -0.104 0.000 1.048 124 V CA 2.149 64.394 62.300 -0.092 0.000 1.049 124 V CB -0.700 31.077 31.823 -0.076 0.000 0.672 124 V HN 0.550 nan 8.190 nan 0.000 0.457 125 S N 0.357 115.980 115.700 -0.128 0.000 2.399 125 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 125 S C 2.203 176.718 174.600 -0.142 0.000 1.022 125 S CA 1.355 59.498 58.200 -0.096 0.000 0.983 125 S CB -0.406 62.762 63.200 -0.054 0.000 0.803 125 S HN 0.654 nan 8.310 nan 0.000 0.480 126 A N 1.450 124.117 122.820 -0.255 0.000 1.873 126 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 126 A C 2.058 179.558 177.584 -0.140 0.000 1.186 126 A CA 1.089 52.975 52.037 -0.252 0.000 0.616 126 A CB -0.623 18.157 19.000 -0.367 0.000 0.823 126 A HN 0.476 nan 8.150 nan 0.000 0.442 127 I N 0.069 120.567 120.570 -0.120 0.000 2.252 127 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 127 I C 1.869 177.957 176.117 -0.049 0.000 1.102 127 I CA 1.163 62.417 61.300 -0.076 0.000 1.385 127 I CB -0.369 37.589 38.000 -0.069 0.000 1.064 127 I HN 0.290 nan 8.210 nan 0.000 0.414 128 N N 0.812 119.487 118.700 -0.042 0.000 2.409 128 N HA -0.022 4.718 4.740 -0.000 0.000 0.179 128 N C 1.162 176.669 175.510 -0.006 0.000 1.032 128 N CA 1.221 54.261 53.050 -0.016 0.000 0.898 128 N CB 0.002 38.487 38.487 -0.004 0.000 0.971 128 N HN 0.443 nan 8.380 nan 0.000 0.441 129 G N 0.779 109.568 108.800 -0.019 0.000 2.370 129 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.268 129 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.268 129 G C -0.309 174.601 174.900 0.016 0.000 1.122 129 G CA 0.034 45.133 45.100 -0.003 0.000 0.963 129 G HN 0.468 nan 8.290 nan 0.000 0.500 130 C N 1.891 121.197 119.300 0.011 0.000 2.258 130 C HA 0.734 5.194 4.460 -0.000 0.000 0.321 130 C C 2.117 177.136 174.990 0.047 0.000 1.168 130 C CA 0.484 59.519 59.018 0.027 0.000 1.531 130 C CB -0.161 27.617 27.740 0.063 0.000 2.095 130 C HN 1.213 nan 8.230 nan 0.000 0.449 131 S N 3.465 119.188 115.700 0.037 0.000 2.370 131 S HA -0.277 4.192 4.470 -0.000 0.000 0.226 131 S C 1.955 176.596 174.600 0.068 0.000 1.033 131 S CA 1.925 60.153 58.200 0.046 0.000 1.011 131 S CB -0.803 62.423 63.200 0.044 0.000 0.852 131 S HN 0.966 nan 8.310 nan 0.000 0.457 132 H N 1.357 120.411 119.070 -0.027 0.000 2.319 132 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 132 H C 2.099 177.418 175.328 -0.016 0.000 1.097 132 H CA 2.113 58.140 56.048 -0.035 0.000 1.285 132 H CB -0.994 28.740 29.762 -0.046 0.000 1.368 132 H HN 0.544 nan 8.280 nan 0.000 0.495 133 C N 0.471 119.960 119.300 0.315 0.000 2.466 133 C HA -0.054 4.406 4.460 -0.000 0.000 0.278 133 C C 3.079 178.251 174.990 0.303 0.000 1.288 133 C CA 0.537 59.752 59.018 0.329 0.000 1.722 133 C CB -1.212 26.757 27.740 0.382 0.000 2.017 133 C HN 0.531 nan 8.230 nan 0.000 0.488 134 L N 1.046 122.372 121.223 0.171 0.000 2.043 134 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 134 L C 2.480 179.499 176.870 0.248 0.000 1.075 134 L CA 1.958 56.882 54.840 0.142 0.000 0.752 134 L CB -0.561 41.473 42.059 -0.040 0.000 0.891 134 L HN 0.201 nan 8.230 nan 0.000 0.432 135 V N -0.255 119.725 119.914 0.110 0.000 2.307 135 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 135 V C 2.740 178.840 176.094 0.010 0.000 1.045 135 V CA 1.620 63.956 62.300 0.059 0.000 1.024 135 V CB -1.198 30.605 31.823 -0.033 0.000 0.651 135 V HN 0.609 nan 8.190 nan 0.000 0.449 136 A N -0.715 122.028 122.820 -0.128 0.000 1.933 136 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 136 A C 1.958 179.421 177.584 -0.201 0.000 1.175 136 A CA 2.116 54.011 52.037 -0.236 0.000 0.628 136 A CB -0.718 18.006 19.000 -0.460 0.000 0.814 136 A HN 0.721 nan 8.150 nan 0.000 0.444 137 H N -1.285 117.850 119.070 0.109 0.000 2.436 137 H HA 0.015 4.571 4.556 -0.000 0.000 0.294 137 H C 2.069 177.448 175.328 0.085 0.000 1.048 137 H CA 1.045 57.170 56.048 0.129 0.000 1.353 137 H CB 0.143 30.022 29.762 0.195 0.000 1.414 137 H HN 0.461 nan 8.280 nan 0.000 0.536 138 E N 0.667 121.000 120.200 0.222 0.000 2.110 138 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 138 E C 1.869 178.474 176.600 0.009 0.000 0.988 138 E CA 1.157 57.566 56.400 0.015 0.000 0.804 138 E CB 0.003 29.786 29.700 0.139 0.000 0.745 138 E HN 0.577 nan 8.360 nan 0.000 0.458 139 H N 0.202 119.249 119.070 -0.038 0.000 2.293 139 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 139 H C 1.939 177.229 175.328 -0.063 0.000 1.082 139 H CA 2.713 58.726 56.048 -0.059 0.000 1.308 139 H CB -0.409 29.307 29.762 -0.077 0.000 1.375 139 H HN 0.052 nan 8.280 nan 0.000 0.495 140 T N 1.351 115.794 114.554 -0.184 0.000 2.684 140 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 140 T C 2.360 176.954 174.700 -0.177 0.000 1.036 140 T CA 1.499 63.471 62.100 -0.214 0.000 1.148 140 T CB -0.491 68.329 68.868 -0.080 0.000 0.863 140 T HN 0.220 nan 8.240 nan 0.000 0.436 141 L N 0.465 121.614 121.223 -0.123 0.000 2.013 141 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 141 L C 3.027 179.807 176.870 -0.150 0.000 1.073 141 L CA 1.338 56.095 54.840 -0.140 0.000 0.753 141 L CB -0.498 41.447 42.059 -0.190 0.000 0.890 141 L HN 0.113 nan 8.230 nan 0.000 0.432 142 R N -0.532 119.874 120.500 -0.157 0.000 2.096 142 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 142 R C 2.226 178.436 176.300 -0.150 0.000 1.127 142 R CA 1.683 57.704 56.100 -0.132 0.000 0.968 142 R CB -1.283 28.962 30.300 -0.092 0.000 0.861 142 R HN 0.371 nan 8.270 nan 0.000 0.440 143 T N 0.852 115.266 114.554 -0.233 0.000 2.788 143 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 143 T C 1.690 176.307 174.700 -0.138 0.000 1.044 143 T CA 1.091 63.059 62.100 -0.221 0.000 1.139 143 T CB -0.010 68.655 68.868 -0.339 0.000 0.867 143 T HN -0.003 nan 8.240 nan 0.000 0.454 144 V N 0.527 120.365 119.914 -0.126 0.000 3.646 144 V HA 0.329 4.449 4.120 -0.000 0.000 0.277 144 V C 1.790 177.838 176.094 -0.078 0.000 1.274 144 V CA 0.711 62.956 62.300 -0.090 0.000 1.164 144 V CB -0.700 31.073 31.823 -0.084 0.000 0.926 144 V HN 0.703 nan 8.190 nan 0.000 0.442 145 G N 0.021 108.772 108.800 -0.082 0.000 2.141 145 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.231 145 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.231 145 G C 0.144 175.004 174.900 -0.066 0.000 0.984 145 G CA 0.023 45.083 45.100 -0.066 0.000 0.660 145 G HN 0.371 nan 8.290 nan 0.000 0.525 146 V N 2.869 122.733 119.914 -0.083 0.000 2.583 146 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 146 V C 0.570 176.617 176.094 -0.079 0.000 1.051 146 V CA -0.292 61.958 62.300 -0.084 0.000 1.010 146 V CB 1.305 33.061 31.823 -0.112 0.000 0.988 146 V HN 0.475 nan 8.190 nan 0.000 0.478 147 D N 4.931 125.294 120.400 -0.061 0.000 2.304 147 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 147 D C 0.907 177.176 176.300 -0.051 0.000 1.089 147 D CA -0.667 53.303 54.000 -0.050 0.000 0.910 147 D CB 1.201 41.981 40.800 -0.033 0.000 1.199 147 D HN 0.340 nan 8.370 nan 0.000 0.426 148 R N 0.582 121.053 120.500 -0.048 0.000 2.117 148 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 148 R C 1.519 177.824 176.300 0.008 0.000 1.143 148 R CA 1.474 57.551 56.100 -0.038 0.000 0.968 148 R CB -0.109 30.157 30.300 -0.055 0.000 0.863 148 R HN 0.506 nan 8.270 nan 0.000 0.444 149 E N 0.426 120.628 120.200 0.003 0.000 2.085 149 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 149 E C 1.879 178.535 176.600 0.094 0.000 0.994 149 E CA 1.596 58.028 56.400 0.054 0.000 0.801 149 E CB -0.272 29.443 29.700 0.025 0.000 0.743 149 E HN 0.378 nan 8.360 nan 0.000 0.453 150 A N 0.529 123.368 122.820 0.032 0.000 1.873 150 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 150 A C 2.273 179.858 177.584 0.001 0.000 1.186 150 A CA 1.227 53.272 52.037 0.013 0.000 0.616 150 A CB -0.636 18.350 19.000 -0.024 0.000 0.823 150 A HN 0.202 nan 8.150 nan 0.000 0.442 151 I N -1.836 118.699 120.570 -0.059 0.000 2.163 151 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 151 I C 2.389 178.532 176.117 0.044 0.000 1.085 151 I CA 1.658 62.841 61.300 -0.195 0.000 1.347 151 I CB -0.462 37.335 38.000 -0.338 0.000 1.044 151 I HN 0.387 nan 8.210 nan 0.000 0.408 152 F N 2.075 122.013 119.950 -0.021 0.000 2.134 152 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 152 F C 2.471 178.312 175.800 0.068 0.000 1.097 152 F CA 2.033 60.068 58.000 0.058 0.000 1.264 152 F CB -0.257 38.759 39.000 0.028 0.000 1.001 152 F HN -0.004 nan 8.300 nan 0.000 0.479 153 E N 0.256 120.521 120.200 0.108 0.000 2.110 153 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 153 E C 2.166 178.748 176.600 -0.030 0.000 0.988 153 E CA 1.346 57.742 56.400 -0.008 0.000 0.804 153 E CB -0.448 29.272 29.700 0.033 0.000 0.745 153 E HN 0.403 nan 8.360 nan 0.000 0.458 154 A N 0.214 123.066 122.820 0.054 0.000 1.930 154 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 154 A C 2.135 179.790 177.584 0.118 0.000 1.175 154 A CA 1.376 53.483 52.037 0.117 0.000 0.627 154 A CB -0.692 18.447 19.000 0.232 0.000 0.815 154 A HN 0.383 nan 8.150 nan 0.000 0.443 155 L N -0.197 121.132 121.223 0.176 0.000 2.046 155 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 155 L C 2.127 178.916 176.870 -0.136 0.000 1.077 155 L CA 2.263 57.121 54.840 0.030 0.000 0.747 155 L CB -0.554 41.554 42.059 0.082 0.000 0.896 155 L HN 0.323 nan 8.230 nan 0.000 0.432 156 K N -0.403 119.852 120.400 -0.243 0.000 2.026 156 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 156 K C 2.129 178.636 176.600 -0.155 0.000 1.048 156 K CA 1.468 57.603 56.287 -0.253 0.000 0.929 156 K CB -0.452 31.866 32.500 -0.302 0.000 0.713 156 K HN 0.505 nan 8.250 nan 0.000 0.439 157 A N 1.381 124.126 122.820 -0.126 0.000 1.902 157 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 157 A C 2.358 179.875 177.584 -0.111 0.000 1.181 157 A CA 1.973 53.936 52.037 -0.124 0.000 0.623 157 A CB -0.790 18.136 19.000 -0.122 0.000 0.818 157 A HN 0.359 nan 8.150 nan 0.000 0.443 158 A N -0.224 122.542 122.820 -0.090 0.000 1.902 158 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 158 A C 2.507 180.036 177.584 -0.093 0.000 1.181 158 A CA 2.171 54.154 52.037 -0.090 0.000 0.623 158 A CB -0.997 17.945 19.000 -0.096 0.000 0.818 158 A HN 1.058 nan 8.150 nan 0.000 0.443 159 A N -0.178 122.582 122.820 -0.100 0.000 1.898 159 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 159 A C 2.115 179.653 177.584 -0.076 0.000 1.181 159 A CA 1.472 53.457 52.037 -0.087 0.000 0.620 159 A CB -0.588 18.354 19.000 -0.097 0.000 0.819 159 A HN 0.480 nan 8.150 nan 0.000 0.442 160 I N -0.481 120.037 120.570 -0.087 0.000 2.226 160 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 160 I C 2.295 178.370 176.117 -0.070 0.000 1.100 160 I CA 1.065 62.319 61.300 -0.077 0.000 1.374 160 I CB -0.245 37.701 38.000 -0.090 0.000 1.057 160 I HN 0.141 nan 8.210 nan 0.000 0.413 161 V N 0.041 119.906 119.914 -0.082 0.000 2.490 161 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 161 V C 2.464 178.527 176.094 -0.053 0.000 1.061 161 V CA 2.007 64.263 62.300 -0.073 0.000 1.064 161 V CB -0.462 31.308 31.823 -0.089 0.000 0.670 161 V HN 0.384 nan 8.190 nan 0.000 0.461 162 S N 0.584 116.252 115.700 -0.053 0.000 2.383 162 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 162 S C 2.083 176.667 174.600 -0.028 0.000 1.026 162 S CA 1.273 59.450 58.200 -0.040 0.000 0.981 162 S CB -0.557 62.617 63.200 -0.043 0.000 0.818 162 S HN 0.688 nan 8.310 nan 0.000 0.472 163 G N 1.335 110.117 108.800 -0.030 0.000 2.402 163 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.216 163 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.216 163 G C 1.443 176.337 174.900 -0.011 0.000 1.162 163 G CA 0.856 45.946 45.100 -0.016 0.000 0.777 163 G HN 0.413 nan 8.290 nan 0.000 0.539 164 V N 1.561 121.463 119.914 -0.021 0.000 2.295 164 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 164 V C 3.330 179.418 176.094 -0.010 0.000 1.049 164 V CA 2.101 64.391 62.300 -0.018 0.000 1.024 164 V CB -0.850 30.958 31.823 -0.026 0.000 0.648 164 V HN 0.473 nan 8.190 nan 0.000 0.447 165 A N -0.463 122.350 122.820 -0.012 0.000 1.902 165 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 165 A C 2.181 179.767 177.584 0.004 0.000 1.181 165 A CA 2.195 54.228 52.037 -0.006 0.000 0.623 165 A CB -0.544 18.449 19.000 -0.012 0.000 0.818 165 A HN 0.559 nan 8.150 nan 0.000 0.443 166 Q N 0.043 119.847 119.800 0.006 0.000 2.020 166 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 166 Q C 2.066 178.088 176.000 0.037 0.000 0.982 166 Q CA 2.447 58.261 55.803 0.018 0.000 0.838 166 Q CB -0.728 28.020 28.738 0.017 0.000 0.899 166 Q HN 0.521 nan 8.270 nan 0.000 0.423 167 A N 0.005 122.849 122.820 0.040 0.000 1.917 167 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 167 A C 2.005 179.616 177.584 0.044 0.000 1.182 167 A CA 1.744 53.817 52.037 0.060 0.000 0.633 167 A CB -0.823 18.190 19.000 0.022 0.000 0.819 167 A HN 0.444 nan 8.150 nan 0.000 0.448 168 L N -0.768 120.466 121.223 0.019 0.000 2.093 168 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 168 L C 2.863 179.747 176.870 0.024 0.000 1.085 168 L CA 1.747 56.595 54.840 0.012 0.000 0.755 168 L CB -0.728 41.333 42.059 0.003 0.000 0.904 168 L HN 0.384 nan 8.230 nan 0.000 0.435 169 A N -2.446 120.390 122.820 0.026 0.000 2.119 169 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 169 A C 2.278 179.885 177.584 0.039 0.000 1.153 169 A CA 1.570 53.622 52.037 0.026 0.000 0.692 169 A CB -0.630 18.381 19.000 0.018 0.000 0.799 169 A HN 0.328 nan 8.150 nan 0.000 0.458 170 T N 0.279 114.871 114.554 0.062 0.000 3.129 170 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 170 T C 0.713 175.482 174.700 0.115 0.000 1.117 170 T CA -0.111 62.044 62.100 0.091 0.000 1.034 170 T CB -0.669 68.286 68.868 0.145 0.000 0.968 170 T HN 0.176 nan 8.240 nan 0.000 0.526 171 I N 0.000 120.619 120.570 0.082 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 171 I CA 0.000 61.343 61.300 0.071 0.000 1.566 171 I CB 0.000 38.022 38.000 0.036 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494